Title 187924 1LEU N 1 9.983 9.694 10.228 -0.2615 -0.6127 0.2298 1LEU HT1 2 10.028 9.706 10.135 -0.6666 -0.3464 0.0647 1LEU HT2 3 10.039 9.630 10.288 -1.2423 -3.9065 -2.1209 1LEU HT3 4 9.975 9.793 10.261 -0.1102 -0.1335 -1.1076 1LEU CA 5 9.837 9.639 10.214 -0.6644 -0.5481 -0.4224 1LEU HA 6 9.776 9.699 10.148 -3.0884 -2.2241 0.1483 1LEU CB 7 9.833 9.501 10.140 -0.3211 0.5956 0.1107 1LEU HB1 8 9.883 9.434 10.214 -0.6046 1.4317 1.0893 1LEU HB2 9 9.876 9.508 10.038 -1.9012 -0.9151 -0.6963 1LEU CG 10 9.693 9.442 10.112 0.4296 -0.1480 0.2124 1LEU HG 11 9.637 9.411 10.203 -0.0713 1.0860 0.3428 1LEU CD1 12 9.609 9.549 10.034 -0.2667 -0.1348 0.0884 1LEU HD11 13 9.674 9.587 9.952 -0.1527 -1.3504 -0.4098 1LEU HD12 14 9.527 9.486 9.993 0.8320 -0.9034 -1.0111 1LEU HD13 15 9.573 9.632 10.099 0.4539 1.0344 -0.9590 1LEU CD2 16 9.703 9.313 10.029 -0.0093 -0.2920 -0.0354 1LEU HD21 17 9.731 9.340 9.925 0.1456 -2.2621 -0.5320 1LEU HD22 18 9.770 9.234 10.068 -0.8707 -1.8277 -1.5189 1LEU HD23 19 9.602 9.267 10.034 -2.0158 3.7728 0.8838 1LEU C 20 9.763 9.621 10.349 0.1103 -0.3340 -0.4805 1LEU O 21 9.808 9.550 10.435 0.4719 1.1013 0.3281 2GLN N 22 9.646 9.684 10.366 0.6608 0.0093 0.1167 2GLN HN 23 9.606 9.739 10.292 0.2205 -0.1916 0.2003 2GLN CA 24 9.561 9.675 10.482 0.1366 1.0726 0.0809 2GLN HA 25 9.611 9.615 10.556 0.5503 0.1907 -0.8964 2GLN CB 26 9.520 9.806 10.543 -0.9336 0.1316 0.4480 2GLN HB1 27 9.465 9.871 10.472 -3.2237 0.1867 2.1415 2GLN HB2 28 9.451 9.772 10.623 -0.5883 -0.7148 0.3971 2GLN CG 29 9.633 9.892 10.604 -0.2765 -0.6314 0.8114 2GLN HG1 30 9.698 9.942 10.530 0.2095 -1.4763 0.6569 2GLN HG2 31 9.595 9.980 10.661 -2.5190 -0.6111 -0.5847 2GLN CD 32 9.725 9.816 10.694 0.9977 -0.5690 -0.8123 2GLN OE1 33 9.846 9.791 10.670 0.5341 -0.3114 0.0398 2GLN NE2 34 9.666 9.784 10.814 -0.0431 0.5884 0.1476 2GLN HE21 35 9.575 9.824 10.825 0.4202 2.1035 -1.0598 2GLN HE22 36 9.724 9.758 10.890 -0.4500 -1.9114 -0.3354 2GLN C 37 9.433 9.604 10.433 0.4022 0.3535 -0.3333 2GLN O 38 9.359 9.649 10.345 -0.0855 -0.4689 -0.3634 3CYS N 39 9.405 9.485 10.494 -0.1205 -0.1878 -0.3440 3CYS HN 40 9.469 9.440 10.557 -1.4555 -1.1518 0.3842 3CYS CA 41 9.280 9.413 10.465 -0.2516 -0.5598 -0.0541 3CYS HA 42 9.229 9.471 10.389 0.7463 1.6657 0.8733 3CYS CB 43 9.294 9.268 10.409 -0.3964 0.3576 -0.5422 3CYS HB1 44 9.348 9.205 10.483 2.0247 1.4013 -1.3318 3CYS HB2 45 9.202 9.213 10.378 0.1673 -0.7574 -0.3073 3CYS SG 46 9.406 9.249 10.265 0.2863 0.2981 0.2689 3CYS C 47 9.188 9.402 10.590 0.0015 0.2353 -0.7884 3CYS O 48 9.227 9.394 10.707 0.4306 0.5045 -0.0579 4TYR N 49 9.054 9.420 10.574 0.1137 -0.6062 0.9883 4TYR HN 50 9.021 9.444 10.483 1.7278 -1.0164 0.2411 4TYR CA 51 8.955 9.379 10.673 0.4320 0.3926 -0.1304 4TYR HA 52 8.978 9.443 10.757 0.1016 1.3444 -0.7479 4TYR CB 53 8.803 9.407 10.648 0.0039 -0.6471 0.3929 4TYR HB1 54 8.758 9.344 10.569 -1.1878 2.0187 -1.2097 4TYR HB2 55 8.750 9.382 10.742 -0.1512 -1.6614 0.0416 4TYR CG 56 8.762 9.549 10.625 -0.7025 0.3482 0.2563 4TYR CD1 57 8.804 9.645 10.721 -0.1452 0.8772 -0.0644 4TYR HD1 58 8.868 9.613 10.801 -0.5403 -0.6463 -0.3382 4TYR CE1 59 8.777 9.783 10.707 0.0693 -0.1641 -0.2997 4TYR HE1 60 8.828 9.856 10.768 0.7907 0.1687 -1.2679 4TYR CZ 61 8.722 9.832 10.586 0.3447 0.3256 0.1874 4TYR OH 62 8.703 9.966 10.555 -0.4976 0.5229 0.0757 4TYR HH 63 8.761 10.004 10.622 -1.9877 0.5616 1.3921 4TYR CD2 64 8.706 9.595 10.504 -0.0116 -0.0394 0.2442 4TYR HD2 65 8.683 9.526 10.423 1.0831 3.6708 -3.5509 4TYR CE2 66 8.685 9.738 10.488 0.1993 0.8298 -0.0991 4TYR HE2 67 8.653 9.767 10.388 3.6346 -0.0515 -1.5816 4TYR C 68 8.961 9.233 10.724 -0.6488 0.0208 -0.3955 4TYR O 69 8.956 9.141 10.645 -0.5691 -0.1959 0.0226 5ASN N 70 8.970 9.211 10.856 -0.6373 -0.7440 0.4515 5ASN HN 71 8.964 9.295 10.910 0.4173 0.9188 -1.8441 5ASN CA 72 8.963 9.077 10.919 -0.6201 0.3143 0.3549 5ASN HA 73 8.907 9.015 10.851 -0.1259 -1.3632 1.4163 5ASN CB 74 9.109 9.020 10.942 -0.0218 -0.4291 0.1598 5ASN HB1 75 9.160 9.025 10.844 0.7414 -0.3419 0.5506 5ASN HB2 76 9.171 9.086 11.008 -1.0681 -0.2153 0.9565 5ASN CG 77 9.103 8.877 11.002 -0.3404 -0.1072 -0.3966 5ASN OD1 78 9.165 8.848 11.104 0.0007 -0.2473 -0.2464 5ASN ND2 79 9.023 8.783 10.945 -0.1503 -0.6556 -0.0988 5ASN HD21 80 8.974 8.806 10.861 -1.6170 -0.6931 0.7119 5ASN HD22 81 9.016 8.698 10.997 0.0450 -0.8600 -0.4027 5ASN C 82 8.885 9.083 11.053 0.6224 -0.8485 -0.2227 5ASN O 83 8.906 9.173 11.133 -0.4991 0.4845 0.0744 6CYS N 84 8.783 8.993 11.068 0.3049 -0.4784 0.1060 6CYS HN 85 8.771 8.917 11.005 1.3847 -0.5677 -0.0034 6CYS CA 86 8.687 8.988 11.173 0.2630 0.0786 0.3630 6CYS HA 87 8.728 9.043 11.256 -0.4762 0.9104 0.1985 6CYS CB 88 8.560 9.059 11.135 0.1618 -0.8228 -0.9765 6CYS HB1 89 8.542 9.036 11.027 -2.7514 -0.8877 -0.5651 6CYS HB2 90 8.466 9.019 11.177 -0.5927 1.0769 -0.7282 6CYS SG 91 8.557 9.243 11.167 -0.5762 0.0402 -0.2426 6CYS C 92 8.660 8.842 11.206 -0.7865 -0.2761 -0.0783 6CYS O 93 8.671 8.757 11.114 -0.2064 0.8522 -0.5075 7PRO N 94 8.627 8.800 11.337 -0.0326 -0.0578 0.0781 7PRO CD 95 8.639 8.880 11.457 -0.0743 0.1162 0.0310 7PRO HD1 96 8.734 8.937 11.458 -0.9188 1.5974 0.6399 7PRO HD2 97 8.552 8.950 11.460 -1.1726 -1.0910 -1.7813 7PRO CA 98 8.600 8.663 11.362 0.2842 -0.1288 -0.0019 7PRO HA 99 8.647 8.596 11.291 -1.0730 -2.1747 0.9018 7PRO CB 100 8.642 8.644 11.505 0.0340 0.2928 -0.3288 7PRO HB1 101 8.748 8.613 11.499 -0.2310 -0.6533 -0.3594 7PRO HB2 102 8.595 8.562 11.563 -0.1057 -0.3973 -1.3941 7PRO CG 103 8.631 8.782 11.567 -0.8530 -0.0801 -0.2876 7PRO HG1 104 8.701 8.803 11.651 -0.7528 -0.5341 -0.2560 7PRO HG2 105 8.533 8.794 11.619 0.2989 0.4986 1.8798 7PRO C 106 8.443 8.663 11.349 0.4553 0.3346 0.3792 7PRO O 107 8.365 8.688 11.438 -0.2802 0.3412 0.2203 8ASN N 108 8.391 8.618 11.231 -0.4408 0.0142 0.5517 8ASN HN 109 8.451 8.585 11.159 -0.7811 2.3807 -0.9480 8ASN CA 110 8.252 8.605 11.185 -0.4457 -0.9528 -0.3361 8ASN HA 111 8.269 8.582 11.081 1.2766 1.9141 -0.8088 8ASN CB 112 8.175 8.483 11.246 0.2331 -0.3944 1.0745 8ASN HB1 113 8.227 8.386 11.236 1.2664 0.0930 1.6390 8ASN HB2 114 8.146 8.500 11.352 0.1865 1.8443 0.7599 8ASN CG 115 8.045 8.462 11.165 -0.5821 0.6737 1.1395 8ASN OD1 116 8.033 8.476 11.046 0.7763 -0.5426 1.1625 8ASN ND2 117 7.937 8.431 11.236 -0.3706 0.3985 0.1744 8ASN HD21 118 7.852 8.423 11.185 -1.8676 -0.1399 2.5944 8ASN HD22 119 7.936 8.461 11.331 0.2459 -1.2798 0.7521 8ASN C 120 8.162 8.738 11.203 -0.1353 -0.0131 0.9641 8ASN O 121 8.090 8.763 11.299 -0.0182 0.3609 0.1442 9PRO N 122 8.181 8.819 11.099 0.8475 -0.7468 -0.0488 9PRO CD 123 8.287 8.813 10.988 -0.0293 -0.2283 -0.7940 9PRO HD1 124 8.387 8.820 11.036 -0.7893 -0.5287 0.9130 9PRO HD2 125 8.266 8.721 10.929 1.7394 -1.0233 -0.2538 9PRO CA 126 8.113 8.952 11.104 -0.2673 0.3183 -0.2845 9PRO HA 127 8.121 8.995 11.202 1.9219 0.0848 -0.3224 9PRO CB 128 8.202 9.040 11.006 0.4484 0.0460 -0.3263 9PRO HB1 129 8.282 9.080 11.072 0.6372 -0.6348 -0.1394 9PRO HB2 130 8.129 9.116 10.971 -0.7265 0.1017 2.0167 9PRO CG 131 8.267 8.939 10.902 -0.5261 -0.7844 -0.1230 9PRO HG1 132 8.366 8.974 10.866 -1.0649 3.1668 1.7452 9PRO HG2 133 8.215 8.915 10.807 1.1909 -0.0989 -1.2984 9PRO C 134 7.973 8.934 11.056 0.2632 0.4725 0.5151 9PRO O 135 7.955 8.921 10.935 -0.0789 0.2561 -0.0916 10THR N 136 7.874 8.938 11.146 -0.3357 0.1452 -0.3165 10THR HN 137 7.900 8.982 11.232 -3.6568 2.1457 -0.1612 10THR CA 138 7.736 8.922 11.104 0.1677 1.2494 -0.2154 10THR HA 139 7.742 8.879 11.005 -1.2259 -0.0025 0.2027 10THR CB 140 7.648 8.824 11.186 0.3112 -0.3006 0.3113 10THR HB 141 7.554 8.785 11.140 0.5726 -2.1619 1.2707 10THR OG1 142 7.616 8.881 11.309 0.0564 0.6145 -0.3557 10THR HG1 143 7.551 8.948 11.287 0.5476 1.6042 1.0293 10THR CG2 144 7.723 8.697 11.218 -0.3199 -0.6034 0.1047 10THR HG21 145 7.670 8.645 11.300 -0.0459 -1.3446 -0.1772 10THR HG22 146 7.738 8.629 11.131 -2.2062 -0.7007 -0.1700 10THR HG23 147 7.823 8.729 11.256 -0.9526 1.4609 0.1647 10THR C 148 7.663 9.050 11.078 0.7165 -0.7444 -0.0228 10THR O 149 7.549 9.055 11.033 0.4224 0.1211 -0.5222 11ALA N 150 7.738 9.161 11.104 -0.2163 0.2446 -0.0697 11ALA HN 151 7.816 9.142 11.163 0.3150 -0.0330 -0.8341 11ALA CA 152 7.689 9.296 11.094 0.0108 -0.1735 1.0402 11ALA HA 153 7.603 9.305 11.030 0.4875 0.3988 0.4630 11ALA CB 154 7.644 9.345 11.236 0.0222 -0.7475 0.4187 11ALA HB1 155 7.600 9.447 11.243 4.7387 1.5507 0.8485 11ALA HB2 156 7.557 9.280 11.258 -0.5568 -1.5140 -3.3958 11ALA HB3 157 7.729 9.320 11.303 1.4858 -1.9882 -1.7925 11ALA C 158 7.800 9.393 11.048 -0.3345 0.4106 -0.3534 11ALA O 159 7.828 9.489 11.121 0.1061 -0.0870 0.5809 12ASP N 160 7.874 9.356 10.937 -0.0007 0.1119 -1.3433 12ASP HN 161 7.862 9.270 10.889 -1.9659 -0.0518 -0.6532 12ASP CA 162 7.975 9.436 10.883 0.3608 -1.2935 0.2682 12ASP HA 163 7.984 9.396 10.783 -1.1755 0.4866 -0.6290 12ASP CB 164 7.932 9.579 10.839 -0.1279 -0.6548 -0.0695 12ASP HB1 165 7.840 9.570 10.777 0.2181 -1.7263 -0.4505 12ASP HB2 166 7.905 9.626 10.936 -3.0457 -1.7170 -0.2653 12ASP CG 167 8.037 9.662 10.759 -0.3839 0.1755 0.4597 12ASP OD1 168 8.024 9.785 10.785 0.4189 -0.3891 -0.7652 12ASP OD2 169 8.111 9.614 10.675 0.0496 -0.0443 -0.0829 12ASP C 170 8.119 9.418 10.956 0.2957 0.8689 0.3690 12ASP O 171 8.133 9.364 11.067 -0.3738 -0.4706 -1.0405 13CYS N 172 8.228 9.448 10.888 0.2716 -0.5203 0.3012 13CYS HN 173 8.203 9.481 10.797 -1.7973 0.0008 0.9904 13CYS CA 174 8.364 9.442 10.947 -0.4043 0.8768 0.2270 13CYS HA 175 8.368 9.430 11.054 0.0973 -0.6578 0.0751 13CYS CB 176 8.452 9.315 10.895 0.7764 0.1152 0.2595 13CYS HB1 177 8.390 9.228 10.927 -0.2037 0.0539 -1.6893 13CYS HB2 178 8.458 9.321 10.784 -1.0342 -1.3782 0.0326 13CYS SG 179 8.615 9.314 10.986 0.5605 -0.2621 0.7051 13CYS C 180 8.431 9.570 10.913 -0.7063 0.8818 0.2647 13CYS O 181 8.430 9.606 10.796 0.4404 -0.1129 -0.8621 14LYS N 182 8.493 9.635 11.015 -0.1419 -0.6913 0.4841 14LYS HN 183 8.489 9.591 11.104 0.2070 -0.7081 0.4929 14LYS CA 184 8.574 9.749 10.999 -0.8586 -0.8303 0.0816 14LYS HA 185 8.590 9.772 10.895 -2.2380 0.6024 0.1371 14LYS CB 186 8.498 9.871 11.060 -0.5121 -0.4109 -0.6936 14LYS HB1 187 8.445 9.833 11.150 -1.6354 -2.0014 -1.9628 14LYS HB2 188 8.564 9.955 11.090 -0.4672 -0.2518 -1.2291 14LYS CG 189 8.375 9.925 10.981 -0.1962 -0.2402 0.1086 14LYS HG1 190 8.310 9.989 11.045 -0.3994 0.3306 -0.6499 14LYS HG2 191 8.306 9.844 10.950 -1.9357 1.1668 0.1236 14LYS CD 192 8.411 10.001 10.853 0.1341 -0.0707 0.1665 14LYS HD1 193 8.511 9.982 10.809 0.0937 -0.2935 0.1689 14LYS HD2 194 8.427 10.108 10.878 -0.6333 0.3938 -1.2389 14LYS CE 195 8.295 10.001 10.741 -0.2275 0.3496 -0.1013 14LYS HE1 196 8.322 10.064 10.654 2.3264 -0.0226 0.3389 14LYS HE2 197 8.203 10.038 10.791 -1.3641 -0.7100 -1.3126 14LYS NZ 198 8.262 9.857 10.694 0.4199 -0.8660 0.2770 14LYS HZ1 199 8.241 9.858 10.592 -3.6678 1.7872 0.9023 14LYS HZ2 200 8.340 9.791 10.713 1.7311 0.2828 -0.7792 14LYS HZ3 201 8.175 9.819 10.735 -0.7459 -0.8552 -2.0268 14LYS C 202 8.713 9.737 11.050 -0.0334 0.1504 -0.6189 14LYS O 203 8.781 9.837 11.085 -0.5123 -0.4005 -0.2479 15THR N 204 8.762 9.613 11.075 0.6442 -0.0804 -0.2638 15THR HN 205 8.705 9.535 11.049 1.6192 -1.3863 1.2953 15THR CA 206 8.879 9.588 11.156 0.0343 -0.1322 0.3693 15THR HA 207 8.913 9.669 11.219 0.4763 -0.1591 0.1750 15THR CB 208 8.866 9.469 11.250 -0.8023 0.5562 -0.1085 15THR HB 209 8.835 9.388 11.180 1.0989 0.7870 -1.3236 15THR OG1 210 8.776 9.491 11.359 -0.1255 -0.2984 -0.1087 15THR HG1 211 8.690 9.512 11.323 -0.2063 2.5025 1.4165 15THR CG2 212 8.997 9.437 11.319 -0.1814 0.5797 -0.5379 15THR HG21 213 9.071 9.391 11.250 1.6493 -0.1220 1.7182 15THR HG22 214 9.039 9.532 11.360 -2.3156 2.0263 -1.5234 15THR HG23 215 8.976 9.377 11.410 -0.7765 1.0452 -0.3599 15THR C 216 8.990 9.554 11.061 0.3777 -0.5577 0.8421 15THR O 217 8.981 9.464 10.975 0.2084 0.1282 0.0978 16ALA N 218 9.088 9.637 11.056 0.1020 -0.2153 -0.3660 16ALA HN 219 9.102 9.705 11.128 0.8318 -1.0060 0.2605 16ALA CA 220 9.190 9.626 10.959 -0.1426 0.2737 0.2124 16ALA HA 221 9.163 9.560 10.878 -3.3526 -0.8761 2.0706 16ALA CB 222 9.214 9.769 10.899 0.8079 0.7408 -0.1517 16ALA HB1 223 9.272 9.831 10.971 0.1596 1.0983 0.0715 16ALA HB2 224 9.266 9.769 10.801 0.1559 0.2074 -0.5079 16ALA HB3 225 9.123 9.826 10.871 0.3743 0.7439 1.1775 16ALA C 226 9.329 9.573 11.010 0.0846 0.8365 -0.1018 16ALA O 227 9.366 9.599 11.123 0.3157 -0.3887 0.0219 17VAL N 228 9.400 9.497 10.927 -0.0072 -0.7393 0.0065 17VAL HN 229 9.357 9.465 10.843 1.4357 -0.7348 -0.7738 17VAL CA 230 9.521 9.432 10.972 0.2673 0.5151 0.1895 17VAL HA 231 9.564 9.469 11.064 2.6138 -0.3436 -0.4884 17VAL CB 232 9.516 9.281 10.996 0.8020 -0.2148 -0.1576 17VAL HB 233 9.609 9.241 11.042 -0.4423 -0.6624 2.1412 17VAL CG1 234 9.412 9.257 11.112 0.4706 -0.5416 -0.1134 17VAL HG11 235 9.309 9.276 11.073 -0.2530 -2.4947 0.7182 17VAL HG12 236 9.424 9.153 11.151 1.2714 0.3298 2.1080 17VAL HG13 237 9.414 9.319 11.204 0.1874 -0.4213 -0.1852 17VAL CG2 238 9.474 9.199 10.869 0.0276 -1.1491 -0.4957 17VAL HG21 239 9.533 9.226 10.779 0.1662 -1.7058 -0.5761 17VAL HG22 240 9.486 9.090 10.885 0.0562 -0.9041 1.3496 17VAL HG23 241 9.367 9.229 10.860 0.4972 1.7568 2.0610 17VAL C 242 9.626 9.455 10.864 0.4262 -0.2129 -0.0679 17VAL O 243 9.594 9.459 10.744 0.3020 0.5155 0.0674 18ASN N 244 9.757 9.477 10.902 -0.3237 -0.6192 0.3807 18ASN HN 245 9.788 9.473 10.997 -1.2902 0.1805 0.7493 18ASN CA 246 9.868 9.480 10.803 0.2338 -0.2439 0.4165 18ASN HA 247 9.847 9.548 10.722 1.8063 1.5787 1.4569 18ASN CB 248 9.998 9.534 10.873 0.5545 -0.0450 0.1538 18ASN HB1 249 9.969 9.610 10.948 -0.7417 -1.1202 0.7744 18ASN HB2 250 10.043 9.451 10.931 1.3909 0.2709 -0.0315 18ASN CG 251 10.101 9.587 10.772 0.4208 -0.0509 -0.7056 18ASN OD1 252 10.118 9.537 10.665 -0.2939 -0.4379 0.6647 18ASN ND2 253 10.155 9.704 10.804 0.7916 -0.2307 -0.8422 18ASN HD22 254 10.134 9.743 10.894 0.6940 -1.5176 -0.2782 18ASN C 255 9.902 9.338 10.746 0.3757 0.1539 0.0842 18ASN O 256 9.924 9.247 10.825 0.1762 0.4840 -0.6448 19CYS N 257 9.908 9.330 10.614 -0.2101 -0.1337 0.0567 19CYS HN 258 9.884 9.408 10.557 2.8130 0.4938 -0.5376 19CYS CA 259 9.934 9.206 10.543 0.1412 0.3290 -0.3922 19CYS HA 260 9.897 9.123 10.600 -0.1036 0.4312 -0.3999 19CYS CB 261 9.868 9.191 10.398 -0.4025 0.1373 -0.3376 19CYS HB1 262 9.901 9.266 10.323 -0.2697 -1.1334 -1.5971 19CYS HB2 263 9.899 9.097 10.347 0.2201 1.8480 -3.2840 19CYS SG 264 9.692 9.202 10.429 -0.7870 0.0576 0.3096 19CYS C 265 10.084 9.175 10.537 0.1248 0.5869 0.0008 19CYS O 266 10.166 9.258 10.501 -0.1142 -0.0136 0.0011 20SER N 267 10.111 9.048 10.560 -0.0144 0.3491 -0.0281 20SER HN 268 10.044 8.994 10.611 -0.5754 0.1652 -0.9411 20SER CA 269 10.244 8.996 10.533 0.0299 0.3068 0.3653 20SER HA 270 10.315 9.045 10.598 0.0077 -0.4065 0.9401 20SER CB 271 10.259 8.847 10.562 -0.5246 -0.2630 -0.4660 20SER HB1 272 10.186 8.786 10.505 -1.5805 0.6897 -0.1672 20SER HB2 273 10.363 8.826 10.530 -0.5939 -0.0302 -0.8492 20SER OG 274 10.245 8.810 10.701 0.0218 -0.1658 0.6031 20SER HG1 275 10.329 8.836 10.739 0.7389 0.6106 -1.3938 20SER C 276 10.287 9.019 10.388 -0.0736 0.7557 -0.6910 20SER O 277 10.205 9.030 10.299 0.0466 -0.3414 0.2880 21SER N 278 10.421 9.033 10.366 -0.2426 0.0222 0.0999 21SER HN 279 10.484 9.019 10.442 -1.3455 0.5447 1.1366 21SER CA 280 10.476 9.067 10.236 0.1367 -0.2837 0.1214 21SER HA 281 10.446 9.166 10.205 1.2916 -0.2631 -1.0329 21SER CB 282 10.630 9.070 10.249 -0.0230 -0.2674 -0.2183 21SER HB1 283 10.672 8.971 10.277 -1.6468 -0.4789 1.7741 21SER HB2 284 10.676 9.095 10.152 1.5892 -1.2827 0.2447 21SER OG 285 10.672 9.164 10.345 -0.1521 -0.3715 -0.0054 21SER HG1 286 10.762 9.152 10.378 0.6648 1.3785 -1.4175 21SER C 287 10.441 8.977 10.120 -0.6413 -0.3829 0.7405 21SER O 288 10.414 9.017 10.005 -0.0187 0.2760 0.3221 22ASP N 289 10.435 8.849 10.148 -0.5465 0.0509 -0.4166 22ASP HN 290 10.461 8.824 10.241 0.1025 2.2098 0.0319 22ASP CA 291 10.376 8.746 10.055 0.3065 0.5136 0.3202 22ASP HA 292 10.431 8.742 9.962 0.1191 -2.5078 0.2413 22ASP CB 293 10.346 8.604 10.129 -0.0692 -0.0780 -0.5941 22ASP HB1 294 10.305 8.632 10.228 -2.3258 -0.7516 -1.2876 22ASP HB2 295 10.287 8.532 10.069 -0.2599 1.3604 -2.2235 22ASP CG 296 10.471 8.532 10.165 0.0021 -0.2301 -0.5637 22ASP OD1 297 10.576 8.590 10.136 -0.8845 0.1296 -0.4198 22ASP OD2 298 10.468 8.421 10.232 -0.6768 -0.9021 -0.5329 22ASP C 299 10.243 8.779 10.001 0.7080 0.4674 0.0679 22ASP O 300 10.208 8.754 9.882 0.5835 -0.4790 0.0581 23PHE N 301 10.150 8.832 10.080 -0.3492 -0.7998 0.6079 23PHE HN 302 10.172 8.868 10.171 0.9568 1.0385 -0.3797 23PHE CA 303 10.016 8.861 10.041 0.9101 0.2696 0.0886 23PHE HA 304 9.989 8.789 9.966 1.3045 0.5371 -0.3117 23PHE CB 305 9.922 8.851 10.162 0.5529 0.8849 0.0718 23PHE HB1 306 9.930 8.940 10.228 1.9067 1.5731 -0.9525 23PHE HB2 307 9.822 8.849 10.115 1.6111 0.3155 -2.3477 23PHE CG 308 9.935 8.720 10.240 -0.3010 -0.5707 0.1962 23PHE CD1 309 9.959 8.722 10.380 -0.7155 0.3309 -0.8131 23PHE HD1 310 9.980 8.820 10.421 0.6317 -0.6406 0.9749 23PHE CE1 311 9.958 8.611 10.457 -0.0542 -0.0454 0.5729 23PHE HE1 312 9.976 8.626 10.562 0.5242 -1.1842 0.6560 23PHE CZ 313 9.944 8.480 10.401 0.6379 0.4142 -0.0977 23PHE HZ 314 9.934 8.389 10.459 0.3707 0.4804 -0.0408 23PHE CD2 315 9.907 8.591 10.183 0.4155 0.2433 0.1638 23PHE HD2 316 9.895 8.584 10.076 -1.9129 -0.0398 0.3924 23PHE CE2 317 9.916 8.477 10.259 0.8390 -0.0185 0.1905 23PHE HE2 318 9.898 8.382 10.212 1.7056 -0.8757 1.5130 23PHE C 319 10.002 8.998 9.972 0.0306 0.1744 0.3044 23PHE O 320 10.020 9.113 10.018 -0.3989 -0.1377 -0.8316 24ASP N 321 9.953 8.986 9.844 -0.7679 -0.6661 0.3106 24ASP HN 322 9.937 8.894 9.809 0.3731 -0.4871 -0.7782 24ASP CA 323 9.924 9.095 9.758 0.0671 0.1466 -0.7823 24ASP HA 324 9.937 9.184 9.817 -0.3720 0.8582 -1.7397 24ASP CB 325 10.025 9.092 9.638 0.3797 0.7431 -0.1621 24ASP HB1 326 10.022 9.186 9.578 0.7981 1.3762 0.7969 24ASP HB2 327 10.123 9.073 9.687 0.2781 1.2318 0.2367 24ASP CG 328 10.006 8.972 9.545 -0.0538 -1.0708 -0.3369 24ASP OD1 329 9.927 8.885 9.576 -0.2686 -0.0002 0.2017 24ASP OD2 330 10.080 8.962 9.442 0.1067 0.5115 -0.2873 24ASP C 331 9.778 9.108 9.716 -0.6932 -0.4320 -0.4784 24ASP O 332 9.740 9.195 9.640 -0.0786 0.0967 0.1860 25ALA N 333 9.688 9.033 9.781 0.2787 -0.5148 0.3145 25ALA HN 334 9.707 8.957 9.843 0.8199 0.1909 1.0346 25ALA CA 335 9.544 9.050 9.770 -0.5791 -0.0782 -0.1250 25ALA HA 336 9.520 9.145 9.724 1.4767 0.2615 -0.5872 25ALA CB 337 9.493 8.945 9.677 -0.1550 -0.6150 -0.7864 25ALA HB1 338 9.385 8.966 9.660 0.2991 1.1256 -1.7593 25ALA HB2 339 9.549 8.948 9.581 0.1038 0.9953 -0.6168 25ALA HB3 340 9.509 8.840 9.708 1.7859 -0.6349 -1.7350 25ALA C 341 9.474 9.043 9.898 -0.6499 0.0972 -0.1585 25ALA O 342 9.527 8.989 9.993 0.0493 -0.6250 -0.7333 26CYS N 343 9.350 9.101 9.911 0.4725 0.6914 -0.0891 26CYS HN 344 9.318 9.168 9.843 -0.8791 -1.1915 -1.4098 26CYS CA 345 9.260 9.066 10.018 -0.0595 -0.6076 0.4023 26CYS HA 346 9.319 9.022 10.097 1.8632 0.0531 -0.5865 26CYS CB 347 9.186 9.202 10.054 -0.1996 0.4789 -0.1772 26CYS HB1 348 9.132 9.241 9.965 -1.0677 -0.1866 0.0402 26CYS HB2 349 9.111 9.180 10.133 -0.9907 -0.9010 -1.2620 26CYS SG 350 9.294 9.334 10.121 0.1825 0.1180 -0.2452 26CYS C 351 9.156 8.974 9.961 -0.0178 -0.5469 -0.4537 26CYS O 352 9.128 8.972 9.844 0.3244 0.1038 -0.0579 27LEU N 353 9.090 8.889 10.047 0.0566 0.1684 -0.4143 27LEU HN 354 9.125 8.901 10.140 -0.9589 2.4298 -0.2590 27LEU CA 355 8.988 8.794 10.006 0.7569 0.2421 -0.5852 27LEU HA 356 8.962 8.816 9.904 0.2372 1.7949 -0.1414 27LEU CB 357 9.038 8.649 10.023 -0.0046 -0.3055 0.1045 27LEU HB1 358 9.030 8.626 10.131 1.4557 0.7909 0.4770 27LEU HB2 359 9.142 8.648 9.984 -1.1674 3.1199 -3.7762 27LEU CG 360 8.966 8.530 9.949 -0.5978 0.3395 0.4977 27LEU HG 361 8.859 8.548 9.969 0.0221 1.1745 3.4517 27LEU CD1 362 8.992 8.547 9.792 -0.4967 0.9200 -0.1092 27LEU HD11 363 8.942 8.460 9.744 -1.3047 0.6485 1.1447 27LEU HD12 364 8.943 8.636 9.748 1.0135 1.3002 -1.0955 27LEU HD13 365 9.099 8.557 9.767 -0.4450 -0.3323 -0.4691 27LEU CD2 366 9.007 8.388 9.999 0.5913 0.1229 0.3198 27LEU HD21 367 8.963 8.310 9.934 1.2204 1.1553 -1.4165 27LEU HD22 368 9.117 8.376 9.996 0.2677 -4.3570 0.2556 27LEU HD23 369 8.971 8.371 10.103 -0.3947 -1.7114 -0.2767 27LEU C 370 8.869 8.820 10.096 -0.7017 0.1139 0.3203 27LEU O 371 8.881 8.856 10.213 0.5114 0.1221 -0.1932 28ILE N 372 8.742 8.799 10.043 0.2934 -0.1719 0.1485 28ILE HN 373 8.731 8.789 9.944 0.0295 0.6845 0.0787 28ILE CA 374 8.627 8.767 10.120 0.1191 -0.1293 -0.6803 28ILE HA 375 8.652 8.735 10.220 -1.9771 2.1798 0.7122 28ILE CB 376 8.528 8.890 10.151 -0.0649 -0.2195 -0.0729 28ILE HB 377 8.585 8.957 10.220 0.8449 -0.4816 -0.5589 28ILE CG2 378 8.496 8.981 10.029 -0.5554 -0.5897 0.3659 28ILE HG21 379 8.444 9.075 10.058 1.8092 1.4624 -1.5411 28ILE HG22 380 8.582 9.024 9.973 -0.7738 1.7805 1.7193 28ILE HG23 381 8.433 8.925 9.956 -1.7400 0.7664 0.2973 28ILE CG1 382 8.398 8.843 10.229 -1.6814 0.2078 -0.2249 28ILE HG11 383 8.432 8.763 10.298 -3.1272 -0.3458 -0.1212 28ILE HG12 384 8.329 8.800 10.153 -2.0420 0.8513 -0.2628 28ILE CD 385 8.317 8.953 10.299 -0.0743 -0.5419 -0.5317 28ILE HD1 386 8.215 8.923 10.333 0.1716 0.1950 0.9391 28ILE HD2 387 8.369 8.989 10.391 -0.8669 0.9501 -0.6245 28ILE HD3 388 8.319 9.039 10.229 1.2750 -0.7867 -0.8228 28ILE C 389 8.565 8.650 10.051 -0.3683 0.5435 -0.5538 28ILE O 390 8.541 8.642 9.930 -0.0241 -0.1625 0.3353 29THR N 391 8.541 8.546 10.129 0.3748 0.6184 -0.2422 29THR HN 392 8.547 8.552 10.228 0.3559 1.9524 -0.3135 29THR CA 393 8.484 8.418 10.088 -0.6738 0.1608 0.0081 29THR HA 394 8.417 8.440 10.006 -0.9509 0.5154 0.3262 29THR CB 395 8.581 8.307 10.046 0.4482 0.9198 0.2065 29THR HB 396 8.642 8.357 9.968 -0.5752 -0.7100 -1.7027 29THR OG1 397 8.510 8.198 9.989 -0.6833 -0.0228 0.5367 29THR HG1 398 8.454 8.230 9.917 2.3470 0.5822 -1.7776 29THR CG2 399 8.667 8.253 10.154 -0.2583 -0.4839 -0.9417 29THR HG21 400 8.720 8.160 10.122 0.3185 0.1126 -1.7809 29THR HG22 401 8.741 8.327 10.192 -1.5479 0.3191 0.0767 29THR HG23 402 8.604 8.217 10.238 -0.7994 -1.0140 -1.5586 29THR C 403 8.394 8.369 10.194 -0.6887 -0.3082 0.1929 29THR O 404 8.412 8.389 10.312 0.0289 0.6148 0.1417 30LYS N 405 8.285 8.307 10.154 -0.6352 0.6667 0.2913 30LYS HN 406 8.276 8.285 10.057 1.4829 2.1827 -0.3316 30LYS CA 407 8.176 8.271 10.243 0.1397 0.0578 0.1756 30LYS HA 408 8.206 8.288 10.346 -1.9447 -3.1689 1.4746 30LYS CB 409 8.056 8.352 10.196 0.4691 0.7917 -0.5779 30LYS HB1 410 8.081 8.459 10.214 0.1535 0.6702 0.6691 30LYS HB2 411 8.033 8.334 10.089 0.0972 0.8140 -0.5018 30LYS CG 412 7.932 8.330 10.290 -0.4497 0.0001 0.1392 30LYS HG1 413 7.964 8.317 10.395 1.1783 -0.9430 -0.4350 30LYS HG2 414 7.891 8.231 10.260 1.5070 -0.3749 -1.5921 30LYS CD 415 7.821 8.436 10.260 0.7230 0.0799 0.2468 30LYS HD1 416 7.810 8.439 10.149 0.4821 1.8024 0.2928 30LYS HD2 417 7.839 8.542 10.288 -2.3845 0.7780 -0.0687 30LYS CE 418 7.691 8.390 10.329 -0.2622 0.4493 -0.2991 30LYS HE1 419 7.708 8.366 10.436 0.1013 1.6634 -0.0658 30LYS HE2 420 7.666 8.299 10.270 0.9549 -0.2161 0.1787 30LYS NZ 421 7.578 8.483 10.307 0.2508 0.4198 -0.7180 30LYS HZ1 422 7.496 8.439 10.354 -0.5633 1.1950 -1.3910 30LYS HZ2 423 7.597 8.567 10.364 1.6363 -1.9934 2.7483 30LYS HZ3 424 7.566 8.498 10.205 -0.6590 -0.0639 -0.6971 30LYS C 425 8.146 8.127 10.225 -0.3294 -0.3775 -0.5260 30LYS O 426 8.161 8.081 10.108 0.3186 0.5249 -0.6534 31ALA N 427 8.113 8.053 10.335 -0.2613 0.7413 0.0058 31ALA HN 428 8.120 8.093 10.426 1.8215 0.6009 -0.0383 31ALA CA 429 8.068 7.914 10.328 -0.1500 -0.8502 0.7047 31ALA HA 430 8.036 7.886 10.229 2.3280 -0.2554 -0.3563 31ALA CB 431 8.180 7.823 10.375 0.5855 -0.9094 -0.0497 31ALA HB1 432 8.210 7.842 10.481 0.7220 0.8333 -0.3739 31ALA HB2 433 8.168 7.715 10.355 -1.2638 -0.7881 0.2770 31ALA HB3 434 8.273 7.860 10.327 -0.7953 0.9000 -1.4853 31ALA C 435 7.955 7.902 10.417 0.3248 -1.0755 0.9182 31ALA O 436 7.961 7.935 10.534 -0.3461 -0.0501 -0.6189 32GLY N 437 7.833 7.857 10.365 -0.4314 0.2463 -0.2141 32GLY HN 438 7.830 7.811 10.277 -2.0660 1.3125 -0.7789 32GLY CA 439 7.698 7.873 10.423 0.6252 0.3158 0.3129 32GLY HA1 440 7.693 7.795 10.498 -0.8016 0.0586 -0.0167 32GLY HA2 441 7.621 7.861 10.348 0.0077 0.1196 0.9666 32GLY C 442 7.677 8.000 10.486 0.1282 -0.0571 0.3911 32GLY O 443 7.685 8.101 10.418 -0.5772 -0.0217 0.3197 33LEU N 444 7.639 8.005 10.617 -0.8136 0.0519 0.0867 33LEU HN 445 7.618 7.925 10.673 -1.5559 -0.0660 -0.3464 33LEU CA 446 7.632 8.133 10.690 0.2143 0.5028 0.4706 33LEU HA 447 7.604 8.208 10.618 -1.3300 0.0633 0.5586 33LEU CB 448 7.522 8.129 10.800 0.1398 -0.0758 0.1234 33LEU HB1 449 7.506 8.231 10.842 -0.9677 -0.2917 0.2489 33LEU HB2 450 7.563 8.085 10.893 -2.2103 2.0877 2.3403 33LEU CG 451 7.387 8.073 10.760 0.2568 0.5688 -1.1690 33LEU HG 452 7.406 7.969 10.727 -0.4060 -0.0261 0.2540 33LEU CD1 453 7.291 8.064 10.880 0.6310 -0.9170 0.2604 33LEU HD11 454 7.342 8.017 10.967 1.8806 0.7414 0.4864 33LEU HD12 455 7.269 8.170 10.906 -0.9129 -1.1533 -0.0024 33LEU HD13 456 7.197 8.008 10.862 0.0173 0.4924 -1.1961 33LEU CD2 457 7.313 8.153 10.651 0.9594 -0.1494 0.8872 33LEU HD21 458 7.211 8.111 10.633 0.4529 1.5124 -0.4588 33LEU HD22 459 7.297 8.255 10.692 -0.8328 -0.4348 0.9941 33LEU HD23 460 7.371 8.156 10.556 1.6363 -1.5848 1.2396 33LEU C 461 7.761 8.194 10.732 -0.5525 -0.0011 -0.4367 33LEU O 462 7.755 8.304 10.786 0.2956 -0.1944 -0.6043 34GLN N 463 7.881 8.138 10.722 0.5247 -0.5627 -0.2737 34GLN HN 464 7.891 8.061 10.659 0.8149 0.5449 -1.6249 34GLN CA 465 8.002 8.194 10.779 0.0260 -0.1912 0.9689 34GLN HA 466 7.980 8.262 10.860 -0.9434 -0.8053 1.2319 34GLN CB 467 8.111 8.079 10.823 0.5781 -0.2966 -0.4587 34GLN HB1 468 8.139 8.014 10.737 1.1761 -0.6792 0.0224 34GLN HB2 469 8.202 8.113 10.875 -0.5290 -2.8249 3.5686 34GLN CG 470 8.077 7.972 10.923 -0.2140 -0.4938 -0.2984 34GLN HG1 471 8.023 7.895 10.863 -1.2269 0.3740 -0.5384 34GLN HG2 472 8.170 7.928 10.966 -0.4605 -0.7213 0.0081 34GLN CD 473 7.979 8.014 11.033 0.6528 0.2795 0.2891 34GLN OE1 474 7.856 8.003 11.027 -0.0972 -1.0549 0.0708 34GLN NE2 475 8.027 8.084 11.135 0.4513 1.3318 -0.3396 34GLN HE21 476 8.122 8.109 11.153 -0.0946 2.4014 1.2680 34GLN HE22 477 7.968 8.107 11.212 -0.6835 1.3975 -1.2061 34GLN C 478 8.079 8.280 10.684 0.8618 0.5888 -0.7528 34GLN O 479 8.120 8.230 10.574 0.3592 -0.4666 0.1266 35VAL N 480 8.106 8.403 10.732 -0.1356 0.0766 0.2821 35VAL HN 481 8.065 8.441 10.815 0.1757 -0.4004 0.6612 35VAL CA 482 8.188 8.486 10.648 -0.1243 0.4022 0.1123 35VAL HA 483 8.179 8.445 10.549 -0.3052 -0.9965 0.6842 35VAL CB 484 8.138 8.624 10.643 -0.0068 -0.5914 0.2758 35VAL HB 485 8.116 8.671 10.742 -1.1164 -0.2570 -0.1092 35VAL CG1 486 8.236 8.720 10.559 -0.2086 0.6301 -0.3327 35VAL HG11 487 8.174 8.812 10.548 -1.1500 0.1525 0.8181 35VAL HG12 488 8.336 8.738 10.604 -0.0810 -0.5143 -0.1361 35VAL HG13 489 8.255 8.699 10.451 -1.0108 0.5035 -0.4503 35VAL CG2 490 7.995 8.623 10.569 -0.7178 0.6211 -0.7141 35VAL HG21 491 7.948 8.723 10.577 0.1366 1.1860 -2.2050 35VAL HG22 492 8.020 8.597 10.463 -1.8499 1.0596 -1.0985 35VAL HG23 493 7.923 8.549 10.609 -0.9827 1.5732 0.6151 35VAL C 494 8.338 8.492 10.689 -0.8467 0.0969 -0.6999 35VAL O 495 8.378 8.525 10.801 0.2830 -0.1577 -0.0445 36TYR N 496 8.431 8.457 10.601 0.5009 -0.3928 -0.0186 36TYR HN 497 8.413 8.432 10.506 1.5511 1.1022 -0.6588 36TYR CA 498 8.574 8.454 10.623 -0.3146 -0.4776 -0.1104 36TYR HA 499 8.591 8.470 10.728 -0.0243 1.1389 -0.3747 36TYR CB 500 8.639 8.325 10.570 -0.3287 0.1666 -0.7169 36TYR HB1 501 8.612 8.324 10.462 -0.9779 -1.9252 -0.5724 36TYR HB2 502 8.748 8.328 10.594 -0.3206 0.3587 -0.7738 36TYR CG 503 8.581 8.195 10.633 -0.8048 -0.3236 0.0356 36TYR CD1 504 8.644 8.151 10.755 0.3613 0.1580 -1.0616 36TYR HD1 505 8.715 8.213 10.808 -0.7161 1.6845 -1.3725 36TYR CE1 506 8.612 8.022 10.816 0.5381 -0.1853 0.6115 36TYR HE1 507 8.668 7.982 10.899 1.1164 -0.4256 0.1109 36TYR CZ 508 8.517 7.945 10.745 -1.2369 -0.4449 -0.3316 36TYR OH 509 8.496 7.817 10.787 0.0569 -0.1675 0.0828 36TYR HH 510 8.435 7.772 10.728 1.2123 -1.8545 0.0923 36TYR CD2 511 8.491 8.112 10.571 -0.1842 -0.0244 0.1914 36TYR HD2 512 8.441 8.139 10.479 -0.6350 0.7950 0.6700 36TYR CE2 513 8.457 7.985 10.626 0.7626 -0.1679 0.5554 36TYR HE2 514 8.390 7.919 10.574 0.4110 0.6684 -0.0856 36TYR C 515 8.634 8.562 10.537 0.0854 -0.5333 -0.1213 36TYR O 516 8.600 8.574 10.418 0.2022 -0.4139 -0.0835 37ASN N 517 8.726 8.641 10.587 -0.3552 -0.7079 -0.3093 37ASN HN 518 8.783 8.619 10.666 -0.1204 1.5220 0.2285 37ASN CA 519 8.773 8.762 10.527 -0.2936 0.7062 -0.2398 37ASN HA 520 8.769 8.746 10.421 0.1795 0.8904 -0.2859 37ASN CB 521 8.694 8.892 10.557 0.0459 -0.1600 1.1640 37ASN HB1 522 8.747 8.974 10.504 -1.6745 2.0833 2.6786 37ASN HB2 523 8.593 8.872 10.515 0.4939 -0.8805 0.3986 37ASN CG 524 8.680 8.933 10.703 0.3780 0.2084 -0.5671 37ASN OD1 525 8.716 8.866 10.798 0.3160 1.4379 -0.5710 37ASN ND2 526 8.627 9.056 10.728 0.5129 -0.8275 0.1981 37ASN HD21 527 8.637 9.091 10.821 -1.0303 0.0597 0.0533 37ASN HD22 528 8.596 9.112 10.651 2.1692 -0.1126 0.0083 37ASN C 529 8.917 8.766 10.570 -0.0468 -0.4867 0.0284 37ASN O 530 8.955 8.716 10.677 0.5202 0.7223 -0.1427 38LYS N 531 9.013 8.808 10.481 0.1674 -0.1422 -0.1712 38LYS HN 532 8.991 8.842 10.389 -0.1272 -1.9055 -0.7838 38LYS CA 533 9.158 8.791 10.509 -0.4173 0.8068 -0.1444 38LYS HA 534 9.183 8.829 10.607 0.2420 0.5557 -0.2113 38LYS CB 535 9.188 8.641 10.515 -0.2873 -0.6120 -0.0702 38LYS HB1 536 9.161 8.606 10.617 0.7798 -0.4651 0.2781 38LYS HB2 537 9.298 8.626 10.510 -0.2535 -0.1144 -1.0901 38LYS CG 538 9.139 8.546 10.410 -0.6215 0.2805 0.0539 38LYS HG1 539 9.164 8.591 10.312 -1.4028 0.4206 -0.0855 38LYS HG2 540 9.029 8.538 10.423 -0.5798 -0.7236 -0.2125 38LYS CD 541 9.209 8.413 10.410 -0.6796 0.0035 0.2501 38LYS HD1 542 9.312 8.432 10.373 -0.3873 3.1320 2.2863 38LYS HD2 543 9.164 8.342 10.337 1.7761 -1.3374 -0.0745 38LYS CE 544 9.235 8.334 10.540 -0.0728 0.4161 -0.6375 38LYS HE1 545 9.299 8.392 10.610 -2.3002 1.0234 0.9872 38LYS HE2 546 9.288 8.241 10.508 -0.6999 -0.3360 0.4550 38LYS NZ 547 9.109 8.291 10.607 -0.2447 0.3954 0.3020 38LYS HZ1 548 9.115 8.211 10.673 -2.0785 -0.5690 -0.6220 38LYS HZ2 549 9.059 8.369 10.656 -0.2622 2.3610 -2.5606 38LYS HZ3 550 9.038 8.264 10.535 -0.5138 1.5336 0.1078 38LYS C 551 9.258 8.854 10.411 -0.3215 -0.2912 -0.2907 38LYS O 552 9.225 8.880 10.299 0.2125 -1.0060 0.0395 39CYS N 553 9.389 8.868 10.452 0.0189 -0.0653 0.0604 39CYS HN 554 9.412 8.875 10.548 -0.0670 2.6197 -0.0292 39CYS CA 555 9.500 8.877 10.357 -0.3787 0.2169 0.6135 39CYS HA 556 9.470 8.953 10.286 -0.0292 -0.5103 -0.3240 39CYS CB 557 9.637 8.904 10.429 0.2854 -0.2440 -0.3313 39CYS HB1 558 9.658 8.811 10.486 -1.3070 -0.4105 0.0351 39CYS HB2 559 9.719 8.904 10.355 2.4604 -0.6869 1.9346 39CYS SG 560 9.642 9.040 10.548 0.2359 -0.0741 -0.1883 39CYS C 561 9.520 8.749 10.271 -0.8254 0.5686 -0.6049 39CYS O 562 9.502 8.632 10.316 -0.2355 -0.0810 0.0057 40TRP N 563 9.556 8.760 10.141 -0.7817 -0.4713 0.0749 40TRP HN 564 9.586 8.848 10.105 -1.3167 0.1313 1.0646 40TRP CA 565 9.565 8.644 10.046 -0.1569 0.3129 0.5917 40TRP HA 566 9.601 8.559 10.102 -1.5031 -1.4111 -1.0203 40TRP CB 567 9.426 8.611 9.973 0.2587 0.2752 0.1199 40TRP HB1 568 9.339 8.617 10.042 2.1065 -1.2250 2.7727 40TRP HB2 569 9.402 8.691 9.900 0.3455 2.1622 2.0602 40TRP CG 570 9.408 8.467 9.919 -0.8073 0.5373 0.0153 40TRP CD1 571 9.393 8.428 9.791 0.1433 1.0925 0.1676 40TRP HD1 572 9.390 8.501 9.712 -0.9109 0.5817 -0.2818 40TRP NE1 573 9.365 8.296 9.790 -0.0781 -0.0032 -0.1549 40TRP HE1 574 9.326 8.252 9.712 0.9199 0.5832 -0.9972 40TRP CE2 575 9.378 8.243 9.916 0.5700 0.1410 0.0094 40TRP CD2 576 9.399 8.348 10.003 0.4254 -0.9960 -0.8879 40TRP CE3 577 9.415 8.335 10.144 -0.1831 0.1076 0.1856 40TRP HE3 578 9.447 8.423 10.197 -1.9295 2.0978 -1.8533 40TRP CZ3 579 9.406 8.206 10.184 -0.1217 0.0608 -0.3832 40TRP HZ3 580 9.427 8.181 10.287 -2.4153 3.4458 1.0672 40TRP CZ2 581 9.354 8.118 9.968 -0.8447 -0.1540 0.1836 40TRP HZ2 582 9.327 8.032 9.907 0.1180 0.9634 -1.9054 40TRP CH2 583 9.380 8.098 10.104 0.2854 0.9135 -1.0890 40TRP HH2 584 9.350 8.004 10.148 -0.8835 1.4126 -0.7804 40TRP C 585 9.676 8.675 9.937 0.1770 -0.4434 -0.1633 40TRP O 586 9.708 8.788 9.909 0.0626 -0.0525 -0.2797 41LYS N 587 9.720 8.577 9.859 -0.8188 0.5968 0.2862 41LYS HN 588 9.716 8.482 9.889 -0.2772 0.4652 -0.0396 41LYS CA 589 9.804 8.610 9.739 -0.3787 -0.0312 -0.0899 41LYS HA 590 9.863 8.699 9.754 -0.1858 -0.5266 2.6324 41LYS CB 591 9.918 8.503 9.714 0.4776 0.5957 0.5556 41LYS HB1 592 9.877 8.407 9.676 0.0794 -0.2200 2.8397 41LYS HB2 593 9.983 8.546 9.635 -0.1817 -1.6679 -1.3258 41LYS CG 594 10.006 8.462 9.830 -0.6041 -0.4294 0.4530 41LYS HG1 595 9.941 8.400 9.896 -0.0777 -1.9602 -0.4248 41LYS HG2 596 10.041 8.550 9.889 3.1306 -2.2458 1.2361 41LYS CD 597 10.125 8.385 9.780 -0.8138 -0.0094 0.5079 41LYS HD1 598 10.101 8.343 9.680 -0.3316 0.2828 0.2643 41LYS HD2 599 10.149 8.304 9.852 0.9729 -1.3186 -1.4117 41LYS CE 600 10.252 8.474 9.765 -0.3172 0.3212 -0.3932 41LYS HE1 601 10.291 8.500 9.866 0.8004 -0.5592 -0.5841 41LYS HE2 602 10.225 8.565 9.708 0.9381 1.1680 0.3113 41LYS NZ 603 10.366 8.402 9.696 -0.2954 -0.1939 -0.0272 41LYS HZ1 604 10.447 8.464 9.677 -0.0224 -0.2805 0.8096 41LYS HZ2 605 10.410 8.331 9.758 -0.7667 -0.0305 0.5020 41LYS HZ3 606 10.328 8.365 9.606 -0.3706 -1.0550 0.3433 41LYS C 607 9.714 8.619 9.614 0.0066 -0.3080 0.2327 41LYS O 608 9.630 8.530 9.590 -0.3484 0.3439 0.2288 42PHE N 609 9.739 8.716 9.525 -0.6408 -0.4605 -0.1714 42PHE HN 610 9.815 8.778 9.543 0.3459 -1.0347 -2.1626 42PHE CA 611 9.669 8.720 9.403 0.0259 0.0982 0.2876 42PHE HA 612 9.565 8.728 9.431 0.8301 -0.2945 3.8223 42PHE CB 613 9.713 8.856 9.338 0.6958 0.3057 -0.5478 42PHE HB1 614 9.681 8.938 9.406 -0.3094 -1.0980 0.7466 42PHE HB2 615 9.824 8.858 9.338 0.7129 -0.4995 -0.1727 42PHE CG 616 9.645 8.872 9.198 -0.6218 -0.0725 -0.2170 42PHE CD1 617 9.502 8.872 9.188 -1.2913 -0.4578 0.2784 42PHE HD1 618 9.445 8.882 9.280 -0.3748 -0.2148 0.8303 42PHE CE1 619 9.444 8.875 9.058 0.4334 0.3796 -0.0426 42PHE HE1 620 9.339 8.882 9.037 0.3978 -0.9640 -0.4123 42PHE CZ 621 9.528 8.869 8.945 -0.2084 0.1746 0.0334 42PHE HZ 622 9.480 8.887 8.850 0.2711 0.8794 -0.0841 42PHE CD2 623 9.726 8.869 9.087 0.2796 -0.1311 -0.9550 42PHE HD2 624 9.832 8.877 9.105 0.0481 0.1799 0.3255 42PHE CE2 625 9.667 8.866 8.962 -0.2549 -0.4940 0.8656 42PHE HE2 626 9.737 8.860 8.879 -1.3250 -2.5979 0.0341 42PHE C 627 9.684 8.598 9.317 -0.0476 0.4371 -0.3201 42PHE O 628 9.591 8.564 9.242 0.3092 -1.2067 -0.1563 43GLU N 629 9.799 8.530 9.319 -0.1098 0.8135 -0.7160 43GLU HN 630 9.876 8.570 9.368 1.2226 -1.3337 -0.9703 43GLU CA 631 9.834 8.411 9.239 0.0223 0.4215 0.7308 43GLU HA 632 9.809 8.436 9.137 0.2821 1.5252 0.9227 43GLU CB 633 9.983 8.370 9.238 0.2124 0.0453 -0.2804 43GLU HB1 634 10.036 8.461 9.201 -1.9289 0.7524 -1.7660 43GLU HB2 635 9.993 8.283 9.169 1.5755 -0.0630 0.0248 43GLU CG 636 10.036 8.307 9.368 0.4174 0.8236 -0.1351 43GLU HG1 637 10.004 8.369 9.454 1.1462 0.7310 0.2081 43GLU HG2 638 9.993 8.205 9.375 -0.5133 0.9683 -2.7013 43GLU CD 639 10.188 8.300 9.372 0.1358 0.9121 0.2910 43GLU OE1 640 10.255 8.328 9.474 0.5219 0.3228 0.2078 43GLU OE2 641 10.245 8.246 9.269 0.4542 0.3605 -0.1949 43GLU C 642 9.741 8.290 9.279 -0.0395 0.5653 0.4952 43GLU O 643 9.711 8.205 9.197 0.5174 -0.0604 0.2582 44HSD N 644 9.690 8.294 9.404 0.4924 -0.4073 0.6044 44HSD HN 645 9.711 8.370 9.466 2.5409 1.1836 -1.8265 44HSD CA 646 9.600 8.195 9.463 -0.3194 0.2429 0.0485 44HSD HA 647 9.611 8.103 9.409 2.8776 -0.6344 1.8785 44HSD CB 648 9.632 8.176 9.609 0.0627 0.1360 -0.2070 44HSD HB1 649 9.565 8.098 9.648 -0.6786 0.8851 0.0504 44HSD HB2 650 9.618 8.274 9.659 -1.3284 0.8362 -1.8677 44HSD ND1 651 9.827 8.027 9.551 -0.4918 0.4682 -0.2313 44HSD HD1 652 9.780 7.996 9.468 -0.6292 2.4042 -0.9251 44HSD CG 653 9.770 8.121 9.631 -0.3788 -0.3948 -0.0819 44HSD CE1 654 9.948 7.994 9.598 -0.2192 -0.4731 -0.3787 44HSD HE1 655 10.022 7.931 9.549 -1.8563 -2.1546 -0.7930 44HSD NE2 656 9.982 8.077 9.699 0.4166 0.1117 0.6564 44HSD CD2 657 9.867 8.155 9.723 0.0198 -0.2963 0.5172 44HSD HD2 658 9.869 8.219 9.809 1.9639 2.3913 -1.3464 44HSD C 659 9.457 8.240 9.448 -0.1150 0.7814 0.2594 44HSD O 660 9.367 8.172 9.496 -0.3251 -0.3203 -0.2957 45CYS N 661 9.427 8.353 9.379 -0.4969 0.1544 -0.9144 45CYS HN 662 9.501 8.411 9.347 1.8895 -1.1211 1.8607 45CYS CA 663 9.292 8.402 9.365 -0.0737 -0.3638 -0.3423 45CYS HA 664 9.241 8.379 9.458 -0.4867 1.6163 -0.0392 45CYS CB 665 9.274 8.558 9.346 0.7493 0.1843 0.2318 45CYS HB1 666 9.340 8.591 9.262 -1.2166 -0.7062 -1.7626 45CYS HB2 667 9.168 8.582 9.321 0.2398 0.1378 2.2258 45CYS SG 668 9.312 8.645 9.500 -0.1453 -0.1130 0.2759 45CYS C 669 9.230 8.323 9.248 0.1733 -0.1513 -0.0383 45CYS O 670 9.209 8.379 9.142 0.1417 -0.6243 0.0109 46ASN N 671 9.196 8.190 9.269 0.4227 0.4085 -0.5071 46ASN HN 672 9.235 8.160 9.356 0.1810 0.2493 -0.4513 46ASN CA 673 9.124 8.102 9.181 -0.2431 -0.0485 -0.1526 46ASN HA 674 9.043 8.150 9.128 -0.3248 -0.4531 -0.3960 46ASN CB 675 9.220 8.036 9.077 0.1697 0.1422 -0.0816 46ASN HB1 676 9.149 7.976 9.016 -0.3294 0.1489 0.4885 46ASN HB2 677 9.265 8.114 9.012 1.5258 -2.0940 -2.0270 46ASN CG 678 9.331 7.941 9.132 -0.2808 -0.6074 -0.8848 46ASN OD1 679 9.325 7.821 9.113 0.3608 0.8851 0.1803 46ASN ND2 680 9.437 7.997 9.203 0.6831 -0.3921 0.1881 46ASN HD21 681 9.439 8.096 9.217 -1.7010 -0.2681 0.0159 46ASN HD22 682 9.505 7.939 9.249 2.3937 1.7534 0.5285 46ASN C 683 9.065 7.999 9.273 0.0700 -0.4785 -0.4387 46ASN O 684 9.121 7.968 9.378 -0.7038 -0.2161 -0.4991 47PHE N 685 8.953 7.939 9.227 0.3057 0.9066 0.2926 47PHE HN 686 8.930 7.972 9.135 0.2127 -1.3394 -0.5561 47PHE CA 687 8.861 7.858 9.301 -0.3480 -0.5154 0.0684 47PHE HA 688 8.825 7.907 9.390 0.4924 -0.8239 0.5856 47PHE CB 689 8.746 7.805 9.202 0.0610 0.3692 0.7050 47PHE HB1 690 8.695 7.890 9.153 0.2538 -0.7788 -1.6101 47PHE HB2 691 8.794 7.752 9.117 0.7448 -0.7966 1.7812 47PHE CG 692 8.630 7.716 9.258 -0.0889 0.3822 -0.4055 47PHE CD1 693 8.613 7.578 9.220 -0.8001 -0.7735 -0.3828 47PHE HD1 694 8.687 7.530 9.159 -1.7234 -2.7009 -0.0717 47PHE CE1 695 8.502 7.507 9.249 0.3432 0.3130 0.2564 47PHE HE1 696 8.489 7.411 9.202 -0.7852 0.7250 -0.3168 47PHE CZ 697 8.407 7.559 9.334 0.4460 0.3404 -0.3874 47PHE HZ 698 8.318 7.503 9.355 -0.0865 1.2781 -0.0941 47PHE CD2 699 8.533 7.766 9.345 -0.0006 -0.0062 0.0973 47PHE HD2 700 8.538 7.868 9.380 0.7042 -0.0101 0.0102 47PHE CE2 701 8.420 7.690 9.376 0.3081 0.5310 0.1535 47PHE HE2 702 8.341 7.740 9.431 -0.4188 0.1430 -0.5110 47PHE C 703 8.919 7.738 9.368 -0.3323 0.4632 -0.5933 47PHE O 704 8.893 7.720 9.488 0.4934 0.7663 0.8138 48ASN N 705 9.005 7.659 9.299 -0.0927 0.1756 -0.6717 48ASN HN 706 9.032 7.692 9.209 0.3686 0.8692 -0.2887 48ASN CA 707 9.084 7.553 9.354 0.1266 -0.1964 0.2451 48ASN HA 708 9.015 7.488 9.407 0.1830 0.6562 1.4103 48ASN CB 709 9.163 7.488 9.236 0.0985 0.1782 0.3157 48ASN HB1 710 9.081 7.441 9.179 0.2668 1.3224 -0.9357 48ASN HB2 711 9.221 7.568 9.185 -0.6114 0.6375 0.2109 48ASN CG 712 9.263 7.372 9.280 0.2843 0.3934 -0.2615 48ASN OD1 713 9.289 7.340 9.396 0.2389 -0.2955 -0.4213 48ASN ND2 714 9.328 7.312 9.173 -0.5354 0.5306 -0.2557 48ASN HD21 715 9.368 7.223 9.193 0.4573 1.2157 0.9443 48ASN HD22 716 9.323 7.348 9.080 -1.0194 -3.1712 -1.8586 48ASN C 717 9.175 7.596 9.469 0.0453 -0.1291 -0.4434 48ASN O 718 9.168 7.543 9.584 0.1334 0.6819 -0.2037 49ASP N 719 9.256 7.700 9.461 -0.0692 -0.0220 -0.9085 49ASP HN 720 9.248 7.756 9.378 1.6754 0.3920 -0.8287 49ASP CA 721 9.345 7.737 9.576 0.1428 -0.1151 0.8159 49ASP HA 722 9.387 7.652 9.629 2.7939 2.7787 3.8170 49ASP CB 723 9.455 7.826 9.531 0.1809 0.1330 -0.1096 49ASP HB1 724 9.412 7.915 9.480 1.2873 -0.0259 -1.3661 49ASP HB2 725 9.514 7.865 9.616 0.8842 0.4510 -0.7289 49ASP CG 726 9.555 7.756 9.441 0.0708 -0.9091 -0.1997 49ASP OD1 727 9.628 7.827 9.368 0.1497 -0.4214 -0.0728 49ASP OD2 728 9.585 7.635 9.456 0.0112 0.1244 -0.0845 49ASP C 729 9.259 7.800 9.695 0.4875 -0.0525 0.1065 49ASP O 730 9.294 7.801 9.811 -0.1482 -0.4489 -0.2657 50VAL N 731 9.148 7.869 9.660 0.5293 -0.1094 -0.1493 50VAL HN 732 9.106 7.879 9.570 -1.9716 -0.3775 0.9024 50VAL CA 733 9.064 7.921 9.766 0.1733 -0.6839 -0.2901 50VAL HA 734 9.132 7.965 9.837 1.4902 2.5453 -3.2765 50VAL CB 735 8.955 8.016 9.715 0.0802 0.1267 -0.0408 50VAL HB 736 8.907 7.983 9.620 -1.4863 -0.0488 0.7978 50VAL CG1 737 8.845 8.045 9.815 0.3800 0.4194 0.5644 50VAL HG11 738 8.903 8.070 9.906 5.0155 -0.7932 -1.7019 50VAL HG12 739 8.790 8.134 9.777 1.0174 0.5762 -0.0154 50VAL HG13 740 8.783 7.954 9.825 0.0963 0.4015 -0.9906 50VAL CG2 741 9.021 8.150 9.668 -0.7055 -0.1739 0.5363 50VAL HG21 742 8.955 8.222 9.615 2.6215 2.0271 -0.9764 50VAL HG22 743 9.066 8.194 9.759 0.0299 1.3735 -0.5250 50VAL HG23 744 9.116 8.125 9.615 -0.9152 -1.9090 0.9276 50VAL C 745 8.985 7.808 9.839 -0.3196 0.4732 -0.4578 50VAL O 746 8.985 7.799 9.965 0.5379 0.3298 -0.2804 51THR N 747 8.911 7.713 9.771 -0.1985 1.0477 -0.2211 51THR HN 748 8.898 7.718 9.672 -1.4262 1.0700 -0.0814 51THR CA 749 8.837 7.604 9.839 0.0377 -0.6496 -0.0368 51THR HA 750 8.774 7.649 9.914 0.7682 0.7147 -0.2097 51THR CB 751 8.741 7.535 9.737 -0.1392 -0.3912 0.6683 51THR HB 752 8.692 7.443 9.777 1.0027 -0.9429 0.8336 51THR OG1 753 8.824 7.498 9.629 0.6154 0.1447 -0.1812 51THR HG1 754 8.845 7.580 9.584 2.0161 -0.2472 -0.2806 51THR CG2 755 8.635 7.634 9.686 -0.1681 -0.2722 -0.3928 51THR HG21 756 8.585 7.691 9.767 2.4214 1.4386 0.1108 51THR HG22 757 8.676 7.711 9.618 -0.9010 0.0517 -0.4842 51THR HG23 758 8.556 7.580 9.628 -0.0405 -0.1494 -0.6812 51THR C 759 8.922 7.499 9.917 0.3153 -0.1794 0.3581 51THR O 760 8.907 7.487 10.038 0.0502 0.1689 0.1022 52THR N 761 9.031 7.448 9.854 1.0498 0.5686 0.1246 52THR HN 762 9.065 7.474 9.764 4.0490 -0.8470 0.7071 52THR CA 763 9.125 7.350 9.902 -0.1279 0.4325 -0.6408 52THR HA 764 9.061 7.263 9.913 -1.5956 1.3427 -1.5181 52THR CB 765 9.234 7.340 9.795 0.7650 -0.3216 -0.5990 52THR HB 766 9.286 7.435 9.771 2.8203 -1.0700 0.5946 52THR OG1 767 9.179 7.304 9.669 0.2358 0.2471 0.0022 52THR HG1 768 9.158 7.385 9.622 -1.7257 -0.9341 -1.3251 52THR CG2 769 9.339 7.237 9.835 0.3279 -0.2136 -0.3693 52THR HG21 770 9.407 7.219 9.749 -1.1521 -1.5537 -1.3178 52THR HG22 771 9.393 7.289 9.917 -1.7956 -0.6530 1.4252 52THR HG23 772 9.289 7.147 9.878 1.7219 0.0009 1.8400 52THR C 773 9.189 7.389 10.032 0.2804 -0.8471 0.5210 52THR O 774 9.210 7.306 10.118 -0.6085 -0.0717 0.7837 53ARG N 775 9.232 7.525 10.039 0.2076 -0.1519 -0.0229 53ARG HN 776 9.207 7.591 9.968 -0.1494 0.9437 1.0645 53ARG CA 777 9.274 7.585 10.162 -0.5838 0.1144 -0.0404 53ARG HA 778 9.352 7.525 10.207 -0.6015 0.7791 0.9053 53ARG CB 779 9.349 7.713 10.141 -0.3782 0.0402 0.1661 53ARG HB1 780 9.297 7.772 10.064 -0.3778 -0.2513 -0.0586 53ARG HB2 781 9.357 7.769 10.237 1.7152 -2.8029 1.8486 53ARG CG 782 9.486 7.687 10.103 0.1703 0.4385 -0.0002 53ARG HG1 783 9.476 7.622 10.013 -2.9003 2.1399 -1.0456 53ARG HG2 784 9.549 7.633 10.177 -2.4986 -1.2097 1.2479 53ARG CD 785 9.560 7.815 10.051 0.2847 -0.5976 0.1764 53ARG HD1 786 9.585 7.880 10.137 0.7184 -1.4609 0.7154 53ARG HD2 787 9.494 7.860 9.973 1.7498 1.1109 -0.1624 53ARG NE 788 9.679 7.777 9.968 -0.4225 0.2837 0.0460 53ARG HE 789 9.672 7.697 9.908 2.2770 0.2532 -0.3857 53ARG CZ 790 9.788 7.846 9.952 0.0621 0.4139 0.4129 53ARG NH1 791 9.811 7.948 10.026 -0.7617 0.0476 0.0584 53ARG HH11 792 9.760 7.960 10.111 1.1337 2.9576 0.9429 53ARG HH12 793 9.881 8.017 10.006 -1.0108 0.2234 -0.2008 53ARG NH2 794 9.857 7.827 9.839 -0.0313 -0.4066 0.0822 53ARG HH21 795 9.821 7.766 9.769 1.9162 0.2445 -1.5422 53ARG HH22 796 9.913 7.903 9.807 0.0528 -0.1944 0.7149 53ARG C 797 9.169 7.596 10.272 0.3566 -0.4476 -0.0142 53ARG O 798 9.188 7.553 10.387 -0.6314 0.0091 0.1283 54LEU N 799 9.057 7.650 10.231 0.1496 -0.6777 0.6835 54LEU HN 800 9.042 7.673 10.135 -0.2204 -1.3593 0.5744 54LEU CA 801 8.942 7.686 10.319 -0.0160 0.2177 0.2706 54LEU HA 802 8.990 7.737 10.401 1.6186 0.4734 -0.7992 54LEU CB 803 8.845 7.785 10.242 0.2596 -0.0524 -0.7149 54LEU HB1 804 8.910 7.868 10.205 -1.6517 3.1160 2.3473 54LEU HB2 805 8.791 7.737 10.158 1.6689 -1.5629 -0.8050 54LEU CG 806 8.737 7.850 10.334 0.1599 0.2986 0.1755 54LEU HG 807 8.677 7.917 10.268 -1.1507 0.1761 1.2031 54LEU CD1 808 8.619 7.757 10.367 -0.2032 -0.2394 -1.1344 54LEU HD11 809 8.525 7.811 10.393 0.0476 -0.3242 -0.0231 54LEU HD12 810 8.592 7.693 10.280 1.1647 0.0769 -1.8103 54LEU HD13 811 8.634 7.699 10.460 -0.8726 0.9701 -0.2369 54LEU CD2 812 8.788 7.904 10.462 -0.3154 -0.1825 -0.3733 54LEU HD21 813 8.804 7.813 10.523 2.7217 0.1784 -0.4990 54LEU HD22 814 8.889 7.951 10.456 0.0050 -0.4896 1.7361 54LEU HD23 815 8.720 7.975 10.514 0.3921 1.2566 -1.3375 54LEU C 816 8.882 7.566 10.389 0.3991 -0.0622 -0.1331 54LEU O 817 8.850 7.579 10.509 0.0855 0.0670 0.2263 55ARG N 818 8.868 7.458 10.321 0.7171 0.2865 0.3002 55ARG HN 819 8.894 7.461 10.224 1.2017 -1.7784 0.3081 55ARG CA 820 8.822 7.326 10.364 -0.1866 -0.8235 -0.2761 55ARG HA 821 8.855 7.254 10.290 -0.5518 -0.2873 -0.9763 55ARG CB 822 8.881 7.272 10.496 -0.1030 -0.8933 0.2167 55ARG HB1 823 8.853 7.346 10.574 -0.2456 -0.6416 -0.0688 55ARG HB2 824 8.827 7.177 10.518 -0.1765 -1.4706 -2.1335 55ARG CG 825 9.038 7.249 10.500 0.2714 0.1450 0.3005 55ARG HG1 826 9.071 7.218 10.601 0.6117 -0.8538 -0.1048 55ARG HG2 827 9.080 7.352 10.488 0.4993 0.2854 2.0298 55ARG CD 828 9.110 7.141 10.411 -0.3801 -0.7899 0.6042 55ARG HD1 829 9.209 7.128 10.459 -0.7207 0.0749 1.5883 55ARG HD2 830 9.114 7.173 10.305 -0.8034 -1.4307 0.3891 55ARG NE 831 9.032 7.019 10.437 -0.1790 0.2554 -0.1700 55ARG HE 832 8.983 7.022 10.525 1.4837 -1.1781 0.8733 55ARG CZ 833 9.016 6.915 10.362 0.1285 0.0926 -0.0736 55ARG NH1 834 9.093 6.893 10.257 0.2012 -0.4639 0.2375 55ARG HH11 835 9.168 6.954 10.230 0.2481 -1.3821 -1.9163 55ARG HH12 836 9.084 6.808 10.206 2.1531 -0.8339 0.4011 55ARG NH2 837 8.949 6.804 10.395 0.2351 -0.3698 0.2156 55ARG HH21 838 8.887 6.812 10.472 -1.9776 0.2037 -1.5307 55ARG HH22 839 8.960 6.721 10.340 -0.8846 0.3869 -1.2215 55ARG C 840 8.670 7.321 10.349 -0.2429 -0.2890 -0.2710 55ARG O 841 8.597 7.240 10.413 -0.1370 -0.7852 -0.1523 56GLU N 842 8.614 7.397 10.260 -0.5640 -0.4884 -1.1446 56GLU HN 843 8.672 7.461 10.210 1.1992 -0.5561 0.7170 56GLU CA 844 8.474 7.379 10.216 -0.4346 -0.6545 0.2657 56GLU HA 845 8.444 7.276 10.231 -0.2987 -0.9212 -1.1366 56GLU CB 846 8.371 7.481 10.283 0.0684 0.7731 0.3988 56GLU HB1 847 8.290 7.506 10.211 -0.5905 1.2550 1.2874 56GLU HB2 848 8.418 7.576 10.316 -0.7082 1.8690 -1.4833 56GLU CG 849 8.314 7.423 10.416 -0.2058 -0.5355 0.6887 56GLU HG1 850 8.304 7.312 10.407 0.0082 -0.5443 0.5237 56GLU HG2 851 8.384 7.441 10.500 1.3344 -1.2052 -0.4013 56GLU CD 852 8.169 7.463 10.451 0.4322 0.6417 0.3124 56GLU OE1 853 8.077 7.429 10.372 -0.3059 -0.3766 -0.0877 56GLU OE2 854 8.148 7.509 10.564 0.2470 0.2514 -0.2292 56GLU C 855 8.460 7.388 10.060 -0.0377 0.0887 0.0881 56GLU O 856 8.549 7.441 9.993 -0.1561 0.0362 -0.4663 57ASN N 857 8.354 7.338 9.998 1.1495 -0.1804 -0.2407 57ASN HN 858 8.279 7.304 10.054 0.5319 0.2248 -0.8063 57ASN CA 859 8.340 7.324 9.853 0.1007 -0.8055 0.4077 57ASN HA 860 8.436 7.342 9.806 -0.6056 -1.9211 -1.5529 57ASN CB 861 8.293 7.187 9.806 -0.2821 0.4080 -0.5104 57ASN HB1 862 8.201 7.169 9.865 -0.0091 -0.3555 -0.3059 57ASN HB2 863 8.268 7.181 9.698 -1.8148 -0.1254 -0.1380 57ASN CG 864 8.393 7.072 9.839 -0.0806 -0.7184 0.4224 57ASN OD1 865 8.515 7.077 9.810 0.0551 -0.0714 -0.8761 57ASN ND2 866 8.343 6.961 9.901 1.1463 0.0694 0.3610 57ASN HD21 867 8.247 6.968 9.928 0.9610 -0.7183 -0.0673 57ASN HD22 868 8.398 6.886 9.938 1.6132 -1.4735 -3.0871 57ASN C 869 8.234 7.419 9.803 -0.4097 0.0672 -0.0443 57ASN O 870 8.141 7.451 9.882 -0.1613 0.5982 -0.0458 58GLU N 871 8.234 7.459 9.677 0.2947 -0.3727 -0.0484 58GLU HN 872 8.298 7.414 9.615 -1.7422 -1.9758 -1.1153 58GLU CA 873 8.125 7.527 9.616 -0.4293 -0.1506 -0.5094 58GLU HA 874 8.157 7.543 9.514 -0.1468 0.4677 -0.3323 58GLU CB 875 7.989 7.451 9.600 -0.2000 -0.3477 0.8074 58GLU HB1 876 7.938 7.523 9.533 1.5885 0.1188 -0.1003 58GLU HB2 877 7.932 7.444 9.695 0.5103 1.0870 1.3735 58GLU CG 878 8.010 7.320 9.529 -0.1745 0.3242 1.0406 58GLU HG1 879 8.088 7.338 9.452 -0.0931 -1.6292 0.5944 58GLU HG2 880 8.048 7.255 9.611 -2.7238 0.2234 2.2671 58GLU CD 881 7.883 7.254 9.487 0.6677 0.4365 -0.9814 58GLU OE1 882 7.843 7.152 9.553 0.5517 -0.0572 -0.4360 58GLU OE2 883 7.814 7.303 9.397 0.2321 -0.1228 0.2198 58GLU C 884 8.118 7.676 9.658 0.0367 0.2211 0.4980 58GLU O 885 8.014 7.740 9.639 0.3105 -0.1192 -0.2065 59LEU N 886 8.225 7.726 9.715 -0.0964 0.4260 0.9774 59LEU HN 887 8.303 7.669 9.736 0.1122 0.4184 0.1973 59LEU CA 888 8.229 7.863 9.773 -0.4625 0.0414 0.1251 59LEU HA 889 8.151 7.875 9.846 -0.3253 0.6931 0.1723 59LEU CB 890 8.367 7.882 9.849 0.6615 0.4389 -0.3039 59LEU HB1 891 8.448 7.890 9.774 -0.9438 0.5383 -2.1130 59LEU HB2 892 8.362 7.975 9.910 0.2335 0.2562 -0.0581 59LEU CG 893 8.409 7.777 9.957 0.1982 0.0244 0.0797 59LEU HG 894 8.432 7.682 9.904 0.4628 -0.0325 0.2917 59LEU CD1 895 8.537 7.843 10.011 -0.0762 -0.5904 -0.1414 59LEU HD11 896 8.616 7.868 9.937 1.7247 -0.8080 1.5900 59LEU HD12 897 8.521 7.932 10.075 0.4002 0.8107 -1.8927 59LEU HD13 898 8.580 7.771 10.084 1.9461 0.8657 0.1877 59LEU CD2 899 8.300 7.752 10.067 -0.4283 -0.3220 -0.4465 59LEU HD21 900 8.264 7.843 10.121 0.2863 0.8716 -1.9148 59LEU HD22 901 8.219 7.694 10.020 -1.3858 -1.0980 1.9856 59LEU HD23 902 8.354 7.694 10.145 1.2552 -0.2824 -1.5329 59LEU C 903 8.211 7.977 9.678 0.3101 -0.0886 -0.5384 59LEU O 904 8.262 7.970 9.563 0.2866 0.0329 -0.3128 60THR N 905 8.148 8.094 9.715 0.7126 0.2758 0.3953 60THR HN 906 8.100 8.105 9.801 -0.9815 0.8626 -0.5706 60THR CA 907 8.159 8.222 9.649 0.6811 -0.0246 0.3130 60THR HA 908 8.177 8.205 9.544 -1.0811 -0.6643 0.0836 60THR CB 909 8.033 8.304 9.664 -0.8226 -0.0333 -0.0382 60THR HB 910 7.946 8.236 9.657 0.5922 -2.0769 1.3086 60THR OG1 911 8.014 8.405 9.570 -0.2045 -0.1326 -0.0910 60THR HG1 912 7.993 8.365 9.485 -0.4847 -0.3549 0.0830 60THR CG2 913 8.026 8.373 9.807 0.2963 -0.6679 -0.1063 60THR HG21 914 7.936 8.438 9.815 1.7307 1.8348 -2.7436 60THR HG22 915 8.028 8.293 9.884 1.5689 -1.3982 -0.8571 60THR HG23 916 8.111 8.439 9.830 0.7755 -2.0814 2.6217 60THR C 917 8.269 8.307 9.709 -0.5326 0.4591 -0.2027 60THR O 918 8.318 8.286 9.824 0.7582 -0.2183 -0.0648 61TYR N 919 8.332 8.397 9.628 0.1318 0.1534 -0.1708 61TYR HN 920 8.290 8.410 9.539 -1.2414 0.1851 0.4545 61TYR CA 921 8.439 8.477 9.680 -0.3253 0.4899 0.4179 61TYR HA 922 8.408 8.520 9.774 0.5952 1.6918 0.2011 61TYR CB 923 8.571 8.393 9.704 0.3513 0.0572 -0.2828 61TYR HB1 924 8.651 8.448 9.759 -0.2779 1.4958 -0.7494 61TYR HB2 925 8.545 8.298 9.755 1.0251 -0.3270 -0.6409 61TYR CG 926 8.640 8.352 9.575 1.2473 0.6920 0.4635 61TYR CD1 927 8.739 8.421 9.506 0.3393 -0.0034 0.9473 61TYR HD1 928 8.746 8.519 9.550 -0.1248 0.0113 0.9928 61TYR CE1 929 8.785 8.388 9.381 -0.4167 -0.3760 0.8426 61TYR HE1 930 8.849 8.446 9.316 -2.1183 -1.2770 -1.8217 61TYR CZ 931 8.728 8.277 9.322 -0.6861 -0.0194 0.9409 61TYR OH 932 8.762 8.243 9.185 -0.2026 -0.2278 -0.3503 61TYR HH 933 8.691 8.184 9.158 -0.2706 -0.7825 0.9395 61TYR CD2 934 8.587 8.236 9.510 -0.2661 0.6611 -0.7039 61TYR HD2 935 8.507 8.185 9.561 1.1224 -2.2953 -1.2463 61TYR CE2 936 8.631 8.198 9.384 0.0724 -0.6280 0.1890 61TYR HE2 937 8.586 8.115 9.332 0.7451 0.2289 -1.8724 61TYR C 938 8.456 8.596 9.592 -0.7363 -0.4482 0.8175 61TYR O 939 8.412 8.611 9.477 0.3243 -0.3429 0.4495 62TYR N 940 8.528 8.691 9.654 0.5255 -0.5115 0.7330 62TYR HN 941 8.564 8.679 9.747 0.2398 -0.9608 0.7860 62TYR CA 942 8.585 8.804 9.581 0.1434 0.2919 -0.0551 62TYR HA 943 8.587 8.780 9.475 -1.5480 -0.1938 -0.0095 62TYR CB 944 8.488 8.923 9.608 -0.0469 -0.2783 0.8562 62TYR HB1 945 8.384 8.892 9.582 0.6677 -0.4528 -2.1307 62TYR HB2 946 8.497 8.950 9.716 -4.4027 -0.9022 1.5588 62TYR CG 947 8.505 9.043 9.508 -0.5901 -0.6852 -1.1861 62TYR CD1 948 8.541 9.172 9.554 -0.0987 -0.5566 -0.1705 62TYR HD1 949 8.555 9.189 9.660 -1.7500 -0.6447 0.0961 62TYR CE1 950 8.554 9.273 9.454 0.0419 -0.3016 -0.5823 62TYR HE1 951 8.580 9.370 9.494 -3.4196 0.5244 -0.0203 62TYR CZ 952 8.526 9.252 9.322 -0.4726 -0.0939 -0.2941 62TYR OH 953 8.518 9.356 9.229 -0.4091 -0.0836 0.5042 62TYR HH 954 8.536 9.437 9.278 2.5944 -0.1939 -0.2460 62TYR CD2 955 8.483 9.023 9.374 -0.0557 -0.2862 -0.4253 62TYR HD2 956 8.460 8.922 9.345 0.1574 -0.2683 -0.6558 62TYR CE2 957 8.494 9.123 9.279 -0.2916 -0.2607 0.2048 62TYR HE2 958 8.478 9.101 9.175 -2.1157 0.8488 0.2183 62TYR C 959 8.726 8.837 9.629 0.2622 -0.2783 0.8646 62TYR O 960 8.755 8.862 9.744 0.0953 0.0944 -0.1408 63CYS N 961 8.815 8.853 9.531 0.0912 0.2264 0.1869 63CYS HN 962 8.785 8.846 9.436 1.6584 1.3086 -0.4218 63CYS CA 963 8.954 8.884 9.553 -0.6337 0.0193 0.3476 63CYS HA 964 8.969 8.898 9.659 -0.1800 -0.4010 0.3422 63CYS CB 965 9.041 8.768 9.491 -0.6346 -0.0674 -0.2220 63CYS HB1 966 9.025 8.674 9.548 0.4378 -0.2295 -0.1660 63CYS HB2 967 9.003 8.747 9.388 -1.5353 1.5073 -0.2545 63CYS SG 968 9.218 8.820 9.476 0.2107 0.2227 0.1711 63CYS C 969 8.968 9.024 9.485 0.2036 -0.1430 0.4663 63CYS O 970 8.920 9.045 9.373 -0.7987 0.2590 -0.1712 64CYS N 971 9.029 9.116 9.555 -0.1856 0.7722 0.3769 64CYS HN 972 9.072 9.087 9.640 -0.7833 -1.5182 -0.0273 64CYS CA 973 9.057 9.249 9.515 -0.1935 -0.1413 -0.9753 64CYS HA 974 9.062 9.262 9.408 -0.0762 0.7347 -0.8667 64CYS CB 975 8.946 9.341 9.566 -0.1241 0.0936 -0.0440 64CYS HB1 976 8.851 9.318 9.515 -0.3839 1.0797 -0.0310 64CYS HB2 977 8.934 9.322 9.675 2.1951 -0.7412 0.1330 64CYS SG 978 8.981 9.519 9.542 -0.0387 0.0099 0.1621 64CYS C 979 9.185 9.281 9.587 -0.5962 -0.2458 0.6069 64CYS O 980 9.223 9.214 9.681 -0.8476 0.1265 0.6956 65LYS N 981 9.269 9.366 9.525 0.3472 -0.2093 0.1337 65LYS HN 982 9.240 9.404 9.438 0.7112 -0.2940 -0.0261 65LYS CA 983 9.408 9.386 9.570 0.2730 -0.3151 0.4882 65LYS HA 984 9.431 9.315 9.648 2.2457 -0.3022 -0.0362 65LYS CB 985 9.500 9.383 9.446 -0.3032 -0.2271 -0.6255 65LYS HB1 986 9.467 9.466 9.380 1.9634 0.1757 -1.3349 65LYS HB2 987 9.608 9.402 9.465 -0.8060 2.7713 -0.2705 65LYS CG 988 9.495 9.246 9.368 0.0476 0.1074 -0.1958 65LYS HG1 989 9.390 9.213 9.352 1.2587 -3.1742 -2.2421 65LYS HG2 990 9.542 9.176 9.440 1.0589 2.3465 1.4520 65LYS CD 991 9.560 9.233 9.230 0.1855 0.0639 0.4110 65LYS HD1 992 9.504 9.305 9.166 0.0650 1.2204 1.7591 65LYS HD2 993 9.542 9.133 9.186 2.8314 -0.1827 -0.2656 65LYS CE 994 9.711 9.251 9.220 -0.1374 -0.0773 -0.6376 65LYS HE1 995 9.758 9.163 9.270 0.5619 -0.4111 -1.8524 65LYS HE2 996 9.745 9.349 9.262 -1.8825 1.1210 -1.9233 65LYS NZ 997 9.752 9.250 9.083 0.5269 0.2746 -0.3841 65LYS HZ1 998 9.722 9.336 9.034 1.5489 1.5982 1.2277 65LYS HZ2 999 9.854 9.234 9.072 0.4599 1.3457 -3.4058 65LYS HZ3 1000 9.700 9.173 9.035 0.9317 -2.4807 3.2073 65LYS C 1001 9.429 9.530 9.625 -0.3781 0.1201 -0.4564 65LYS O 1002 9.535 9.558 9.676 0.1109 -0.2427 0.2345 66LYS N 1003 9.325 9.616 9.629 -0.1626 -0.3900 -0.6943 66LYS HN 1004 9.239 9.592 9.584 -2.2985 2.6171 1.4042 66LYS CA 1005 9.324 9.743 9.686 0.4897 0.1768 -0.6228 66LYS HA 1006 9.421 9.788 9.671 1.4616 -1.5559 0.1787 66LYS CB 1007 9.216 9.838 9.614 0.2947 -0.0537 -0.4206 66LYS HB1 1008 9.114 9.795 9.625 0.2314 -0.1576 -1.3904 66LYS HB2 1009 9.201 9.940 9.655 -0.5347 -0.0029 -0.8238 66LYS CG 1010 9.252 9.871 9.464 0.1008 0.4726 0.6119 66LYS HG1 1011 9.168 9.931 9.421 0.9665 1.7045 0.6000 66LYS HG2 1012 9.247 9.778 9.403 0.2314 1.4289 -0.9079 66LYS CD 1013 9.391 9.933 9.452 0.0141 0.1438 -0.5157 66LYS HD1 1014 9.475 9.865 9.477 -0.1278 0.6498 1.4883 66LYS HD2 1015 9.390 10.004 9.538 -3.3369 -2.0430 1.5167 66LYS CE 1016 9.417 10.010 9.324 0.3276 0.1812 -0.1742 66LYS HE1 1017 9.330 10.079 9.309 -0.0341 0.0191 1.1080 66LYS HE2 1018 9.424 9.933 9.244 -4.5721 0.9204 -1.6896 66LYS NZ 1019 9.537 10.095 9.326 0.3386 -0.3483 -0.1248 66LYS HZ1 1020 9.538 10.139 9.232 -0.8353 0.8302 0.3673 66LYS HZ2 1021 9.534 10.171 9.397 -2.4567 0.5379 -1.0614 66LYS HZ3 1022 9.617 10.034 9.352 0.9586 0.3102 -0.4484 66LYS C 1023 9.313 9.742 9.840 1.2146 0.0280 0.5843 66LYS O 1024 9.265 9.647 9.897 -0.2449 -0.0255 -0.1477 67ASP N 1025 9.359 9.852 9.910 -0.0039 0.2326 -0.0878 67ASP HN 1026 9.380 9.935 9.860 -1.5682 0.8445 0.2145 67ASP CA 1027 9.341 9.860 10.055 -0.1767 0.1216 -0.1531 67ASP HA 1028 9.389 9.775 10.100 1.2189 -0.4517 -2.5515 67ASP CB 1029 9.402 9.997 10.099 0.6396 -0.5417 -0.3950 67ASP HB1 1030 9.403 10.071 10.016 -1.4275 -1.2061 -1.0640 67ASP HB2 1031 9.356 10.047 10.187 0.1002 -0.8692 -0.4923 67ASP CG 1032 9.546 9.983 10.142 -0.2710 -0.4975 0.5378 67ASP OD1 1033 9.606 9.876 10.151 -0.3299 -0.0429 -0.4953 67ASP OD2 1034 9.607 10.092 10.162 -0.0640 0.3874 0.2640 67ASP C 1035 9.191 9.854 10.095 0.0687 -0.0464 0.0264 67ASP O 1036 9.100 9.915 10.040 -0.1761 0.3924 0.7500 68LEU N 1037 9.157 9.769 10.193 -0.1833 0.1096 -0.3792 68LEU HN 1038 9.232 9.711 10.222 0.2274 -0.2241 -2.0456 68LEU CA 1039 9.024 9.771 10.256 0.8989 0.2237 0.6351 68LEU HA 1040 9.032 9.697 10.335 1.2941 1.4065 1.7356 68LEU CB 1041 8.998 9.905 10.336 -0.1064 1.1007 0.3849 68LEU HB1 1042 8.975 9.990 10.268 0.8350 2.3395 1.5773 68LEU HB2 1043 8.903 9.896 10.393 -0.3666 1.1536 -0.0331 68LEU CG 1044 9.112 9.955 10.430 0.3345 -0.3386 0.5105 68LEU HG 1045 9.202 9.978 10.369 -0.8749 -0.0503 -1.2468 68LEU CD1 1046 9.071 10.087 10.489 0.2212 -0.6287 -0.7739 68LEU HD11 1047 9.009 10.082 10.581 0.8736 1.8494 -0.1235 68LEU HD12 1048 9.159 10.150 10.514 -0.7460 0.1361 0.8525 68LEU HD13 1049 9.002 10.148 10.426 -0.9911 1.2007 2.1287 68LEU CD2 1050 9.160 9.858 10.541 -0.7744 0.0303 0.5861 68LEU HD21 1051 9.202 9.767 10.492 -1.3988 0.7915 -1.4592 68LEU HD22 1052 9.233 9.912 10.605 -1.0949 -0.7132 1.6117 68LEU HD23 1053 9.072 9.838 10.606 -0.2028 0.1080 1.4113 68LEU C 1054 8.912 9.722 10.172 0.6693 0.6157 0.4402 68LEU O 1055 8.792 9.756 10.190 0.2426 -0.4027 0.3027 69CYS N 1056 8.947 9.645 10.069 -0.3588 -0.4693 -0.1730 69CYS HN 1057 9.040 9.615 10.049 -0.8386 -1.0414 -1.7708 69CYS CA 1058 8.854 9.623 9.960 0.8304 0.0710 0.0235 69CYS HA 1059 8.808 9.715 9.928 -1.8430 -1.2260 -0.0865 69CYS CB 1060 8.927 9.583 9.828 -0.5019 0.3534 0.3328 69CYS HB1 1061 9.018 9.645 9.820 -1.6133 2.0074 -0.1140 69CYS HB2 1062 8.967 9.480 9.838 -0.7855 0.3179 1.2026 69CYS SG 1063 8.842 9.601 9.667 -0.0985 0.0291 -0.0819 69CYS C 1064 8.752 9.520 9.996 -0.2101 0.3297 1.0336 69CYS O 1065 8.650 9.511 9.924 -0.6225 -0.1522 -0.2633 70ASN N 1066 8.779 9.435 10.094 0.7525 -0.3875 0.3293 70ASN HN 1067 8.864 9.440 10.147 2.1981 -1.2036 -1.7951 70ASN CA 1068 8.701 9.317 10.123 -0.5011 -0.8183 0.0670 70ASN HA 1069 8.656 9.286 10.030 1.1469 0.5762 -1.2714 70ASN CB 1070 8.788 9.197 10.165 -0.1016 1.0109 -0.9813 70ASN HB1 1071 8.718 9.113 10.184 -0.2469 1.7540 2.4017 70ASN HB2 1072 8.851 9.175 10.076 -0.9117 1.0286 -1.5701 70ASN CG 1073 8.879 9.225 10.286 -0.2388 -0.2243 0.1081 70ASN OD1 1074 8.938 9.333 10.303 0.9340 0.1933 0.1708 70ASN ND2 1075 8.919 9.120 10.357 0.2393 -1.1281 -0.2789 70ASN HD21 1076 8.886 9.031 10.323 -0.0866 -1.3999 0.7058 70ASN HD22 1077 8.958 9.135 10.447 2.4552 -0.5170 -1.2872 70ASN C 1078 8.584 9.342 10.214 -0.7282 0.3092 0.4084 70ASN O 1079 8.559 9.264 10.303 -0.1036 -0.1887 -0.5816 71PHE N 1080 8.509 9.456 10.202 -0.4154 -0.2982 0.0913 71PHE HN 1081 8.519 9.523 10.129 -0.0277 0.7295 1.0504 71PHE CA 1082 8.388 9.466 10.277 -0.2831 -0.5897 -0.7025 71PHE HA 1083 8.414 9.452 10.381 -0.7636 0.6585 -0.3869 71PHE CB 1084 8.340 9.616 10.279 0.0046 0.5410 -0.1077 71PHE HB1 1085 8.234 9.612 10.314 -0.4743 -1.0408 -1.5881 71PHE HB2 1086 8.404 9.674 10.348 -0.2123 0.6682 -0.0113 71PHE CG 1087 8.336 9.686 10.147 -0.1074 0.8939 -0.7152 71PHE CD1 1088 8.218 9.667 10.067 0.2550 -0.2491 0.0940 71PHE HD1 1089 8.130 9.613 10.100 -1.0045 1.4514 -0.3521 71PHE CE1 1090 8.207 9.731 9.942 0.4576 0.7469 -0.6226 71PHE HE1 1091 8.126 9.717 9.871 -0.4575 1.7276 0.1950 71PHE CZ 1092 8.322 9.803 9.889 -0.1340 -0.1469 0.0173 71PHE HZ 1093 8.329 9.838 9.788 0.4708 1.7356 0.6679 71PHE CD2 1094 8.446 9.762 10.094 -0.3173 0.0518 0.2130 71PHE HD2 1095 8.539 9.762 10.150 -1.6227 -1.6727 2.5675 71PHE CE2 1096 8.432 9.829 9.974 0.6743 -0.2868 -0.2170 71PHE HE2 1097 8.521 9.879 9.939 -0.7252 2.2436 -0.3787 71PHE C 1098 8.271 9.365 10.251 -0.0435 -0.1225 -0.4900 71PHE O 1099 8.262 9.303 10.151 -0.0086 0.3645 -0.0852 72ASN N 1100 8.180 9.343 10.352 0.5879 0.1374 -0.5066 72ASN HN 1101 8.193 9.388 10.440 0.9132 1.1412 -1.0637 72ASN CA 1102 8.070 9.245 10.353 0.4638 0.3266 -0.5913 72ASN HA 1103 8.115 9.147 10.342 0.4094 0.2257 0.0763 72ASN CB 1104 7.989 9.230 10.477 -0.0892 0.3878 0.5771 72ASN HB1 1105 7.956 9.325 10.523 1.7654 0.7195 1.2923 72ASN HB2 1106 7.902 9.168 10.446 2.3381 -1.1716 -4.1690 72ASN CG 1107 8.057 9.160 10.597 0.1662 0.4990 0.3805 72ASN OD1 1108 8.177 9.149 10.596 0.5479 -0.4054 -0.0073 72ASN ND2 1109 7.976 9.112 10.692 -0.1774 0.1846 -0.4426 72ASN HD21 1110 8.017 9.041 10.749 0.4762 -0.7883 -2.0415 72ASN HD22 1111 7.876 9.119 10.681 -0.2746 -0.6552 -0.1867 72ASN C 1112 7.977 9.273 10.232 0.3117 0.6118 -0.2437 72ASN O 1113 7.928 9.186 10.163 -0.4271 0.3375 0.3564 73GLU N 1114 7.950 9.404 10.199 0.2051 0.1888 0.1072 73GLU HN 1115 8.000 9.462 10.263 -1.3126 0.7622 0.8182 73GLU CA 1116 7.881 9.446 10.077 0.0278 0.8978 -0.0785 73GLU HA 1117 7.785 9.396 10.067 -0.0653 1.0218 0.1721 73GLU CB 1118 7.854 9.596 10.078 0.1434 0.5854 0.1572 73GLU HB1 1119 7.819 9.635 9.980 -0.2854 -1.5761 -0.5920 73GLU HB2 1120 7.947 9.653 10.100 2.4671 -2.1982 -1.7600 73GLU CG 1121 7.731 9.621 10.170 -0.1777 0.5728 -0.5584 73GLU HG1 1122 7.645 9.560 10.136 1.0867 -1.7184 0.1281 73GLU HG2 1123 7.751 9.599 10.277 1.3149 1.3929 -0.6467 73GLU CD 1124 7.673 9.765 10.157 -0.1072 -0.2796 0.3084 73GLU OE1 1125 7.668 9.841 10.257 0.2894 0.3813 -0.0912 73GLU OE2 1126 7.621 9.799 10.046 0.7681 -0.0413 0.2856 73GLU C 1127 7.944 9.412 9.944 -0.5808 -0.0886 -0.3801 73GLU O 1128 7.885 9.432 9.838 0.4793 0.3148 -0.4012 74GLN N 1129 8.065 9.337 9.935 -0.2389 0.0112 -0.3245 74GLN HN 1130 8.114 9.300 10.014 -1.5686 0.0855 0.5772 74GLN CA 1131 8.110 9.287 9.805 -0.2313 -0.1882 0.4375 74GLN HA 1132 8.094 9.365 9.731 1.5064 2.2012 2.3953 74GLN CB 1133 8.262 9.256 9.813 0.2964 -0.9166 -0.1110 74GLN HB1 1134 8.289 9.187 9.895 1.2382 -1.0862 -0.5589 74GLN HB2 1135 8.292 9.213 9.716 2.0538 1.2116 -0.5921 74GLN CG 1136 8.355 9.383 9.842 -0.1825 0.0231 -0.8189 74GLN HG1 1137 8.321 9.438 9.932 2.8211 -0.7995 0.9323 74GLN HG2 1138 8.456 9.348 9.872 -0.7765 -1.8352 -0.8718 74GLN CD 1139 8.365 9.480 9.725 -0.8338 -0.3391 -0.1741 74GLN OE1 1140 8.276 9.496 9.640 -0.3917 0.2907 -0.1804 74GLN NE2 1141 8.477 9.557 9.714 0.2263 0.3338 -0.7535 74GLN HE21 1142 8.542 9.539 9.788 -1.2934 -3.4851 -0.0953 74GLN HE22 1143 8.487 9.619 9.636 0.8662 2.4587 0.9310 74GLN C 1144 8.043 9.157 9.760 0.1833 0.0812 -0.0713 74GLN O 1145 8.051 9.138 9.636 0.0206 0.0377 -0.3366 75LEU N 1146 7.990 9.076 9.850 0.6880 -0.5925 0.1209 75LEU HN 1147 7.983 9.109 9.944 -0.4697 -1.1468 0.2373 75LEU CA 1148 7.935 8.949 9.820 -0.2585 -0.9121 -0.0196 75LEU HA 1149 8.017 8.887 9.786 0.9904 -0.5215 2.1254 75LEU CB 1150 7.883 8.880 9.950 -0.1877 0.0096 0.5572 75LEU HB1 1151 7.813 8.943 10.009 0.6943 0.2440 1.3825 75LEU HB2 1152 7.839 8.783 9.918 1.3861 -0.3632 -0.5577 75LEU CG 1153 7.998 8.844 10.053 -0.1198 -0.3555 -1.2152 75LEU HG 1154 8.054 8.934 10.084 1.0453 -1.7901 1.0782 75LEU CD1 1155 7.929 8.781 10.180 0.6920 0.0276 -0.2516 75LEU HD11 1156 7.991 8.750 10.266 0.3559 1.4762 0.5433 75LEU HD12 1157 7.843 8.843 10.211 0.1893 0.0177 -1.5369 75LEU HD13 1158 7.880 8.694 10.131 -0.2951 0.1997 0.4145 75LEU CD2 1159 8.097 8.745 9.996 -0.0783 -0.5424 -0.5503 75LEU HD21 1160 8.152 8.791 9.911 0.9284 1.2941 1.0263 75LEU HD22 1161 8.171 8.714 10.073 -0.1576 1.3504 0.3293 75LEU HD23 1162 8.049 8.652 9.958 -0.5467 -1.2272 1.5896 75LEU C 1163 7.821 8.952 9.712 -0.5504 1.2324 -0.1640 75LEU O 1164 7.735 9.040 9.719 -0.1886 -0.1613 0.4149 76GLU N 1165 7.824 8.853 9.616 0.7728 -0.0036 -0.6576 76GLU HN 1166 7.890 8.779 9.627 0.6139 -0.0992 -0.3097 76GLU CA 1167 7.722 8.830 9.520 -0.0368 -0.6028 0.3921 76GLU HA 1168 7.667 8.916 9.487 -1.1315 -0.9534 1.2404 76GLU CB 1169 7.785 8.783 9.383 -0.0187 -0.4456 0.1962 76GLU HB1 1170 7.707 8.759 9.308 0.8388 0.3696 -1.0073 76GLU HB2 1171 7.842 8.690 9.405 1.0752 0.3146 0.6402 76GLU CG 1172 7.889 8.877 9.326 0.7129 0.6035 0.1108 76GLU HG1 1173 7.862 8.984 9.331 -0.2976 0.3270 0.9591 76GLU HG2 1174 7.983 8.857 9.381 0.2104 -1.1044 0.4353 76GLU CD 1175 7.912 8.842 9.182 -0.1897 0.0011 0.4374 76GLU OE1 1176 7.915 8.723 9.138 0.4902 0.4987 0.5058 76GLU OE2 1177 7.927 8.940 9.094 -0.2276 0.0276 -0.5778 76GLU C 1178 7.625 8.729 9.575 -0.1319 0.1299 -0.1994 76GLU O 1179 7.669 8.641 9.649 -0.0418 -0.1743 0.2310 77ASN N 1180 7.494 8.739 9.545 0.0308 -0.1864 -0.1891 77ASN HN 1181 7.471 8.810 9.480 1.9620 1.0525 0.3974 77ASN CA 1182 7.385 8.646 9.579 0.4864 0.1096 -0.1554 77ASN HA 1183 7.397 8.615 9.682 -0.1396 0.8941 0.1628 77ASN CB 1184 7.240 8.710 9.582 0.1854 0.6477 -0.8654 77ASN HB1 1185 7.208 8.755 9.485 0.5408 0.2335 -1.1827 77ASN HB2 1186 7.160 8.639 9.610 0.6839 0.1165 -0.7657 77ASN CG 1187 7.234 8.812 9.693 0.3031 0.0230 0.2221 77ASN OD1 1188 7.314 8.816 9.785 -0.2245 0.4944 -0.2926 77ASN ND2 1189 7.122 8.892 9.682 -0.7108 -0.0151 0.6849 77ASN HD21 1190 7.076 8.908 9.595 -0.3186 -1.5556 0.1498 77ASN HD22 1191 7.088 8.940 9.763 3.1787 -0.0101 2.5470 77ASN C 1192 7.382 8.513 9.497 0.3748 0.1252 -0.3076 77ASN O 1193 7.392 8.515 9.375 0.0397 -0.6203 0.0943 1BGLCN C1 1194 10.236 9.772 10.711 0.1150 0.2798 0.4500 1BGLCN H1 1195 10.209 9.765 10.604 0.4030 -0.6718 0.4311 1BGLCN C5 1196 10.468 9.788 10.652 0.3279 0.1549 0.1140 1BGLCN H5 1197 10.438 9.789 10.545 -0.2800 -1.0452 0.2578 1BGLCN O5 1198 10.361 9.713 10.719 -0.6341 -0.0197 0.5476 1BGLCN C2 1199 10.252 9.921 10.752 0.2500 -0.7412 -0.9360 1BGLCN H2 1200 10.276 9.925 10.860 -0.0060 -0.2626 -0.8925 1BGLCN N 1201 10.115 9.978 10.732 -0.4372 0.2045 -0.2734 1BGLCN HN 1202 10.064 9.946 10.653 1.9236 -5.0090 -0.1008 1BGLCN C 1203 10.055 10.068 10.804 -0.2055 0.1102 0.0903 1BGLCN O 1204 10.103 10.118 10.906 0.2517 -0.4154 0.8734 1BGLCN CT 1205 9.925 10.109 10.757 0.7288 0.0339 -0.7467 1BGLCN HT1 1206 9.903 10.201 10.815 1.6637 -0.3079 0.1775 1BGLCN HT2 1207 9.850 10.033 10.789 2.2706 -0.4479 2.0718 1BGLCN HT3 1208 9.903 10.138 10.652 -2.7860 -0.5100 -0.2938 1BGLCN C3 1209 10.357 10.003 10.687 1.1357 0.5398 -0.3669 1BGLCN H3 1210 10.327 9.996 10.580 -1.2205 1.1982 0.1826 1BGLCN O3 1211 10.363 10.136 10.732 -0.0536 0.3605 0.0666 1BGLCN HO3 1212 10.386 10.137 10.825 1.3593 -0.2246 -0.2522 1BGLCN C4 1213 10.488 9.931 10.701 -0.1095 -0.3100 0.7356 1BGLCN H4 1214 10.518 9.913 10.806 -1.9486 -0.0533 1.3310 1BGLCN O4 1215 10.591 9.982 10.627 0.0552 -0.4205 -0.5011 1BGLCN C6 1216 10.582 9.702 10.668 -0.0268 -0.3663 -0.1174 1BGLCN H61 1217 10.558 9.599 10.633 2.2658 -1.6167 1.6826 1BGLCN H62 1218 10.669 9.723 10.602 -0.2718 -0.4311 -0.4681 1BGLCN O6 1219 10.623 9.698 10.801 -0.7275 -0.0042 1.0562 2BGLCN C1 1220 10.706 10.012 10.697 0.7698 0.0737 0.7024 2BGLCN H1 1221 10.755 9.918 10.730 -1.6083 -1.6816 -0.4264 2BGLCN C5 1222 10.791 10.134 10.873 -0.0589 0.3788 -0.0736 2BGLCN H5 1223 10.842 10.043 10.911 0.9614 2.2348 3.3943 2BGLCN O5 1224 10.674 10.104 10.800 0.0433 -0.2150 -0.0210 2BGLCN C2 1225 10.787 10.089 10.589 0.2211 -0.6706 0.5663 2BGLCN H2 1226 10.734 10.183 10.560 1.8687 0.2657 0.4700 2BGLCN N 1227 10.811 10.003 10.466 0.7685 0.7253 -0.6037 2BGLCN HN 1228 10.826 9.906 10.485 1.1553 0.4499 -2.2269 2BGLCN C 1229 10.803 10.041 10.337 0.2620 0.3986 0.0844 2BGLCN O 1230 10.762 10.152 10.300 0.9702 -0.0797 0.1593 2BGLCN CT 1231 10.842 9.932 10.238 -0.0843 -0.1683 -0.0393 2BGLCN HT1 1232 10.751 9.877 10.206 0.4310 0.2008 -2.2933 2BGLCN HT2 1233 10.913 9.862 10.287 0.6415 -1.7355 -3.1135 2BGLCN HT3 1234 10.894 9.965 10.146 -1.0313 1.9924 0.1377 2BGLCN C3 1235 10.922 10.129 10.661 -0.5148 -0.1741 -0.1209 2BGLCN H3 1236 10.968 10.038 10.704 -0.0405 0.5306 0.9055 2BGLCN O3 1237 11.011 10.202 10.571 -0.2415 0.1608 0.1393 2BGLCN HO3 1238 11.097 10.221 10.608 -1.4115 2.1148 2.1247 2BGLCN C4 1239 10.880 10.210 10.778 0.2439 0.0533 -0.3074 2BGLCN H4 1240 10.816 10.294 10.745 -1.6278 -0.8656 0.8346 2BGLCN O4 1241 10.990 10.257 10.852 0.1724 0.2460 0.6583 2BGLCN HO4 1242 11.049 10.181 10.858 -1.0987 -0.8580 -0.2901 2BGLCN C6 1243 10.747 10.204 11.003 0.0180 -1.0618 -0.3205 2BGLCN H61 1244 10.682 10.137 11.062 0.4628 -1.3857 -0.1943 2BGLCN H62 1245 10.831 10.232 11.070 0.4147 -0.3225 -1.0961 2BGLCN O6 1246 10.674 10.325 10.981 -0.0569 0.1918 0.3909 2BGLCN HO6 1247 10.595 10.309 10.929 0.1647 -1.4572 0.5067 3AFUC C1 1248 10.710 9.597 10.834 -0.5877 0.4856 -0.3435 3AFUC H1 1249 10.792 9.592 10.760 -0.9166 -0.3271 -0.6749 3AFUC C5 1250 10.530 9.462 10.916 0.1428 -0.1689 -0.0571 3AFUC H5 1251 10.463 9.549 10.897 -0.2097 -0.4201 0.0277 3AFUC O5 1252 10.648 9.465 10.829 -0.6784 0.2084 0.8930 3AFUC C2 1253 10.756 9.629 10.976 -0.1123 -0.3660 -0.2381 3AFUC H2 1254 10.835 9.554 10.995 0.0317 -1.1612 -3.4579 3AFUC O2 1255 10.815 9.760 10.990 -0.0027 0.6305 0.2724 3AFUC HO2 1256 10.761 9.816 11.046 0.4499 1.2817 0.0689 3AFUC C3 1257 10.638 9.620 11.077 -0.6137 -0.3428 0.1587 3AFUC H3 1258 10.564 9.698 11.050 1.6966 2.0180 0.1957 3AFUC O3 1259 10.671 9.655 11.209 0.6148 0.0303 0.2001 3AFUC HO3 1260 10.739 9.598 11.245 1.7064 1.5864 0.7233 3AFUC C4 1261 10.565 9.478 11.067 -1.0987 -0.5167 0.5091 3AFUC H4 1262 10.471 9.491 11.125 -1.7224 1.1170 -0.7856 3AFUC O4 1263 10.666 9.381 11.109 0.1946 0.0852 0.2189 3AFUC HO4 1264 10.702 9.320 11.044 0.7766 -0.3612 0.9457 3AFUC C6 1265 10.455 9.330 10.887 0.3851 0.3298 0.3637 3AFUC H61 1266 10.418 9.323 10.782 -1.6828 -0.5940 1.0974 3AFUC H62 1267 10.364 9.307 10.947 -0.4076 -1.1370 -1.3019 3AFUC H63 1268 10.521 9.243 10.908 0.5188 -0.3066 -2.3381 1DSPA P 1269 7.486 7.912 8.574 0.1769 0.8416 0.4366 1DSPA O13 1270 7.570 7.827 8.662 0.3098 -0.2269 0.7319 1DSPA O14 1271 7.456 8.052 8.617 0.7019 -0.1318 -0.2880 1DSPA O12 1272 7.337 7.840 8.558 0.8054 0.6063 0.2891 1DSPA C12 1273 7.176 7.664 8.572 -0.0126 -0.2677 -0.9559 1DSPA H2 1274 7.243 7.627 8.491 2.3576 1.6277 -0.0091 1DSPA O2 1275 7.060 7.736 8.524 -0.5108 -0.1216 0.2496 1DSPA HO2 1276 7.073 7.758 8.432 1.4068 -1.1974 0.2077 1DSPA C13 1277 7.136 7.541 8.656 -0.2632 0.0506 -0.0214 1DSPA H3 1278 7.233 7.494 8.682 0.5449 1.1642 -0.9324 1DSPA OI3 1279 7.065 7.445 8.586 0.0256 0.4032 0.2103 1DSPA HOI3 1280 6.979 7.486 8.577 -0.6679 -0.4940 2.1200 1DSPA C14 1281 7.063 7.589 8.775 -0.0751 0.0688 -0.0678 1DSPA H4 1282 6.956 7.610 8.756 -0.6636 -1.4174 1.3254 1DSPA O4 1283 7.052 7.490 8.875 0.6261 0.3330 0.2937 1DSPA HO4 1284 7.124 7.484 8.939 0.7527 -0.9002 0.0680 1DSPA C15 1285 7.114 7.721 8.838 0.4442 -0.7322 -0.1738 1DSPA H5 1286 7.182 7.675 8.914 2.2737 -1.0506 -1.9193 1DSPA O5 1287 7.011 7.792 8.909 -0.5108 -0.9427 0.0156 1DSPA HO5 1288 6.960 7.845 8.846 -1.3304 -0.5086 1.0070 1DSPA C16 1289 7.198 7.822 8.761 0.9972 0.6619 -0.0680 1DSPA H6 1290 7.132 7.894 8.710 -2.7692 -1.2636 1.6888 1DSPA O6 1291 7.286 7.894 8.847 0.2481 -0.8189 0.2448 1DSPA C11 1292 7.271 7.751 8.651 -0.6269 -0.6187 -0.4990 1DSPA H1 1293 7.348 7.684 8.697 0.3420 -2.0684 -3.8802 1DSPA O11 1294 7.542 7.921 8.427 -0.0400 0.0003 0.3304 1DSPA C1 1295 7.561 7.808 8.348 -0.2649 0.1372 0.0100 1DSPA HA 1296 7.614 7.729 8.406 -1.5782 -0.5066 0.3814 1DSPA HB 1297 7.625 7.840 8.263 1.2692 -0.6459 0.8162 1DSPA C2 1298 7.430 7.752 8.271 -0.0847 -0.3095 0.5173 1DSPA HS 1299 7.375 7.679 8.333 2.2183 -1.2007 1.6212 1DSPA O21 1300 7.480 7.677 8.160 -0.0491 -0.2268 -0.2333 1DSPA C21 1301 7.418 7.563 8.124 -0.1858 -0.7249 0.3831 1DSPA O22 1302 7.319 7.522 8.173 0.9324 0.4809 0.0476 1DSPA C22 1303 7.498 7.485 8.012 0.3608 0.4519 -0.3572 1DSPA H2R 1304 7.483 7.378 8.039 0.4630 0.1888 -1.3019 1DSPA H2S 1305 7.607 7.508 8.013 0.5385 -0.3647 -0.5565 1DSPA C3 1306 7.333 7.874 8.228 0.0938 -0.1333 -0.7060 1DSPA HX 1307 7.396 7.962 8.203 0.0643 0.0404 -0.1704 1DSPA HY 1308 7.278 7.910 8.317 -2.9961 -1.9206 -1.7233 1DSPA O31 1309 7.254 7.845 8.112 0.0055 0.0515 -0.0534 1DSPA C31 1310 7.127 7.807 8.138 -0.1233 -0.5793 -0.9929 1DSPA O32 1311 7.087 7.799 8.252 0.6459 -0.2384 -0.7108 1DSPA C32 1312 7.053 7.811 8.006 -0.4377 0.1879 -0.6688 1DSPA H2X 1313 7.082 7.725 7.942 -0.0609 0.6047 -1.0662 1DSPA H2Y 1314 7.086 7.905 7.956 1.1038 -0.4123 -0.8135 1DSPA C23 1315 7.441 7.513 7.870 -0.5688 0.5091 0.8463 1DSPA H3R 1316 7.338 7.471 7.869 -0.8644 1.1785 -1.0355 1DSPA H3S 1317 7.502 7.455 7.797 -0.2882 -1.0539 2.2657 1DSPA C24 1318 7.460 7.660 7.823 -0.3333 -0.0794 0.0679 1DSPA H4R 1319 7.569 7.681 7.830 -0.5031 0.3329 2.1266 1DSPA H4S 1320 7.414 7.733 7.893 -1.4360 -1.0207 0.3481 1DSPA C25 1321 7.396 7.678 7.683 -0.5082 0.6827 -0.3403 1DSPA H5R 1322 7.402 7.577 7.637 -0.7836 1.7010 -2.7749 1DSPA H5S 1323 7.458 7.736 7.612 0.9666 -0.8418 -0.3705 1DSPA C26 1324 7.252 7.728 7.682 0.4249 0.3068 -0.4071 1DSPA H6R 1325 7.234 7.828 7.728 1.6407 0.6086 -0.5410 1DSPA H6S 1326 7.192 7.659 7.744 -2.0087 2.6638 0.0640 1DSPA C27 1327 7.187 7.730 7.542 -0.0933 0.1940 0.7719 1DSPA H7R 1328 7.077 7.739 7.545 0.0345 2.8338 0.2445 1DSPA H7S 1329 7.195 7.623 7.514 0.2878 0.7301 -1.3879 1DSPA C28 1330 7.251 7.822 7.436 -0.8217 -0.3239 0.0337 1DSPA H8R 1331 7.221 7.788 7.334 -0.8756 -1.3875 0.3982 1DSPA H8S 1332 7.362 7.813 7.433 -0.7933 -0.0827 0.3159 1DSPA C29 1333 7.212 7.966 7.461 0.0097 -0.3108 0.4521 1DSPA H9R 1334 7.250 7.997 7.560 -0.4803 0.4702 0.4054 1DSPA H9S 1335 7.101 7.975 7.469 0.0470 -0.5577 1.3480 1DSPA C210 1336 7.260 8.060 7.350 0.7712 0.1817 0.0144 1DSPA H10R 1337 7.214 8.161 7.353 0.4271 0.0541 -0.6869 1DSPA H10S 1338 7.243 8.017 7.248 0.2010 1.6895 -0.5522 1DSPA C211 1339 7.409 8.074 7.370 -0.5351 -0.0318 0.3473 1DSPA H11R 1340 7.467 7.980 7.360 -2.6889 -1.2357 -2.0583 1DSPA H11S 1341 7.415 8.109 7.475 -3.1532 -0.2157 0.6196 1DSPA C212 1342 7.471 8.167 7.265 0.1767 0.1292 0.1456 1DSPA H12R 1343 7.395 8.240 7.232 0.2108 0.3857 0.6203 1DSPA H12S 1344 7.497 8.110 7.174 0.3766 0.9933 -0.3446 1DSPA C213 1345 7.599 8.237 7.316 -0.0531 0.3356 0.6511 1DSPA H13R 1346 7.646 8.288 7.229 -0.8295 0.1775 0.1241 1DSPA H13S 1347 7.663 8.155 7.355 -1.2397 -0.5883 0.7133 1DSPA C214 1348 7.559 8.343 7.424 -0.1246 -1.0462 0.6282 1DSPA H14R 1349 7.511 8.300 7.514 0.8114 -2.4670 0.4638 1DSPA H14S 1350 7.499 8.421 7.371 0.5071 0.7727 2.4442 1DSPA C215 1351 7.683 8.419 7.473 -0.2334 -0.4705 -0.4530 1DSPA H15R 1352 7.737 8.472 7.392 -2.0422 1.3480 -0.5586 1DSPA H15S 1353 7.747 8.345 7.526 0.9695 0.8472 -0.0234 1DSPA C216 1354 7.640 8.524 7.578 0.1314 -0.7588 -0.2814 1DSPA H16R 1355 7.566 8.482 7.650 0.5187 1.4466 1.5160 1DSPA H16S 1356 7.588 8.604 7.523 0.0533 -1.4094 -1.1705 1DSPA C217 1357 7.751 8.566 7.669 0.0622 0.0026 -0.5075 1DSPA H17R 1358 7.817 8.641 7.620 0.9341 1.1085 2.1752 1DSPA H17S 1359 7.811 8.476 7.694 -2.0001 -0.7589 2.0883 1DSPA C218 1360 7.709 8.631 7.797 -0.0512 -0.6420 -0.7148 1DSPA H18R 1361 7.799 8.649 7.859 -0.9508 2.6353 -0.1725 1DSPA H18S 1362 7.654 8.563 7.866 0.5994 1.4246 2.0426 1DSPA H18T 1363 7.645 8.722 7.788 -0.9853 -1.1539 0.4661 1DSPA C33 1364 6.905 7.803 8.033 -0.3546 0.7581 0.3559 1DSPA H3X 1365 6.866 7.886 8.096 0.5545 1.0897 0.5025 1DSPA H3Y 1366 6.871 7.709 8.080 -0.6276 0.3168 -0.6776 1DSPA C34 1367 6.823 7.814 7.904 -0.1266 0.3722 -0.1463 1DSPA H4X 1368 6.715 7.810 7.929 -0.2964 -2.8929 -0.9664 1DSPA H4Y 1369 6.842 7.734 7.829 0.2297 -0.0257 0.3630 1DSPA C35 1370 6.828 7.949 7.826 0.0055 0.1250 0.1992 1DSPA H5X 1371 6.936 7.965 7.802 -0.2901 0.4747 -0.9603 1DSPA H5Y 1372 6.782 8.017 7.901 3.3674 -0.2050 2.8385 1DSPA C36 1373 6.759 7.949 7.692 -0.3294 -0.2594 -0.0821 1DSPA H6X 1374 6.667 7.887 7.699 0.4526 -1.5164 -0.5185 1DSPA H6Y 1375 6.820 7.895 7.616 -0.0881 -1.6094 1.0189 1DSPA C37 1376 6.737 8.097 7.664 -0.8689 0.0218 0.0800 1DSPA H7X 1377 6.814 8.170 7.699 -2.6632 2.1983 -0.2300 1DSPA H7Y 1378 6.643 8.132 7.711 -1.2470 1.1666 -1.4661 1DSPA C38 1379 6.717 8.131 7.515 -0.2831 0.2173 -0.2706 1DSPA H8X 1380 6.623 8.090 7.472 -0.3950 -0.1867 0.3312 1DSPA H8Y 1381 6.801 8.081 7.463 -0.9220 0.6027 -1.7133 1DSPA C39 1382 6.720 8.286 7.485 -0.0425 0.0464 -0.4647 1DSPA H9X 1383 6.822 8.330 7.485 0.0147 -0.0844 -0.5153 1DSPA H9Y 1384 6.660 8.335 7.565 -1.6882 -2.3142 -0.1333 1DSPA C310 1385 6.658 8.317 7.346 0.0648 -0.4660 -0.5156 1DSPA H10X 1386 6.558 8.272 7.327 -0.4111 0.3641 -0.0061 1DSPA H10Y 1387 6.728 8.267 7.276 0.2973 -0.5394 -0.2328 1DSPA C311 1388 6.658 8.466 7.305 -0.7298 -0.4020 0.0046 1DSPA H11X 1389 6.751 8.516 7.340 -0.7703 1.0239 -1.7422 1DSPA H11Y 1390 6.571 8.516 7.354 -3.1310 -0.9635 -3.3353 1DSPA C312 1391 6.641 8.485 7.154 0.0603 0.8635 -0.1463 1DSPA H12X 1392 6.553 8.425 7.122 0.6472 -1.3151 2.0389 1DSPA H12Y 1393 6.728 8.453 7.092 -1.8102 -0.6852 -2.1187 1DSPA C313 1394 6.628 8.633 7.125 -0.4980 -0.4101 0.4089 1DSPA H13X 1395 6.710 8.692 7.172 -1.0643 0.0810 0.7968 1DSPA H13Y 1396 6.536 8.677 7.168 -0.1322 0.5215 0.2710 1DSPA C314 1397 6.611 8.661 6.972 -0.4922 0.1398 1.0638 1DSPA H14X 1398 6.540 8.588 6.928 0.6002 0.4775 -1.4970 1DSPA H14Y 1399 6.701 8.615 6.925 -0.7537 -1.5676 2.1584 1DSPA C315 1400 6.590 8.810 6.935 -0.4424 0.0817 -0.1745 1DSPA H15X 1401 6.663 8.881 6.981 -0.7554 -0.6334 1.4858 1DSPA H15Y 1402 6.489 8.832 6.974 -0.0518 -2.6761 2.8422 1DSPA C316 1403 6.589 8.828 6.783 -0.3259 -0.2477 0.6160 1DSPA H16X 1404 6.521 8.751 6.740 -0.7713 0.3237 0.2852 1DSPA H16Y 1405 6.685 8.800 6.735 -0.9664 1.5468 -1.9192 1DSPA C317 1406 6.537 8.959 6.721 -0.2163 0.0319 -0.6874 1DSPA H17X 1407 6.427 8.955 6.710 -0.6720 -0.5467 2.8837 1DSPA H17Y 1408 6.589 8.953 6.623 0.5341 0.5622 -0.3281 1DSPA C318 1409 6.597 9.091 6.780 -0.5134 -0.5179 -0.0711 1DSPA H18X 1410 6.705 9.074 6.798 0.0079 2.2415 -0.0556 1DSPA H18Y 1411 6.559 9.112 6.882 1.5994 1.5764 0.3819 1DSPA H18Z 1412 6.588 9.186 6.723 0.8533 -0.0723 0.4287 2AGLCN C1 1413 7.234 7.986 8.934 0.0351 0.2317 -0.5069 2AGLCN H1 1414 7.135 8.015 8.895 -0.3621 0.1364 0.4078 2AGLCN C5 1415 7.349 7.871 9.108 0.2265 -0.1779 0.1344 2AGLCN H5 1416 7.401 7.810 9.031 1.4141 1.6817 -0.6118 2AGLCN O5 1417 7.225 7.925 9.059 0.3047 0.4786 -0.1570 2AGLCN C2 1418 7.330 8.097 8.952 0.3551 -0.6054 -0.4220 2AGLCN H2 1419 7.287 8.165 9.029 4.3315 0.0678 1.4171 2AGLCN N 1420 7.347 8.179 8.835 0.4123 -0.3061 -0.1335 2AGLCN HN1 1421 7.257 8.211 8.795 0.9263 1.2718 -0.0735 2AGLCN HN2 1422 7.391 8.119 8.763 -0.0980 -1.2073 0.2823 2AGLCN HN3 1423 7.405 8.265 8.846 0.5313 -0.1688 -1.6242 2AGLCN C3 1424 7.463 8.054 9.008 0.3516 -0.7505 -0.1642 2AGLCN H3 1425 7.515 7.986 8.936 -1.8879 -1.3449 -1.3231 2AGLCN O3 1426 7.545 8.170 9.024 -0.8358 -0.2438 0.2463 2AGLCN HO3 1427 7.637 8.152 9.003 -0.6372 1.4178 -0.4766 2AGLCN C4 1428 7.444 7.983 9.141 -0.2248 0.4789 -0.4371 2AGLCN H4 1429 7.401 8.052 9.217 -0.2620 -0.5357 0.4944 2AGLCN O4 1430 7.565 7.925 9.190 0.7112 -0.4399 0.0982 2AGLCN C6 1431 7.316 7.784 9.227 0.1147 -0.4463 0.5837 2AGLCN H61 1432 7.264 7.846 9.304 -0.1474 1.1537 -0.8109 2AGLCN H62 1433 7.406 7.733 9.267 -0.5158 -2.6988 -0.6832 2AGLCN O6 1434 7.227 7.680 9.202 -0.1200 0.7615 0.0021 2AGLCN HO6 1435 7.142 7.717 9.177 -0.5132 0.1644 0.4309 3AMAN C1 1436 7.628 8.009 9.277 0.8851 0.0506 -0.3042 3AMAN H1 1437 7.607 8.116 9.252 2.5002 0.0708 -1.7700 3AMAN C5 1438 7.619 7.864 9.467 0.1384 -0.1462 -0.1941 3AMAN H5 1439 7.572 7.784 9.406 -0.0791 -0.5770 0.5363 3AMAN O5 1440 7.582 7.992 9.407 0.4532 0.7689 -0.2526 3AMAN C2 1441 7.777 7.984 9.270 0.3225 0.1951 0.4678 3AMAN H2 1442 7.803 7.981 9.162 -1.8457 0.7660 -0.1264 3AMAN O2 1443 7.844 8.087 9.340 -0.6491 -0.2265 0.2141 3AMAN O2A 1444 7.992 8.297 9.337 0.2408 0.4315 0.0993 3AMAN O2C 1445 7.982 8.145 9.121 0.1772 0.0041 1.0540 3AMAN N2 1446 7.707 8.554 9.054 -0.7889 -0.2218 -0.1348 3AMAN HN21 1447 7.766 8.633 9.087 -0.1527 -0.2504 -1.1518 3AMAN HN22 1448 7.642 8.603 8.989 -2.6285 2.6644 3.5004 3AMAN HN23 1449 7.770 8.492 8.999 2.1546 2.1816 0.2754 3AMAN C25 1450 7.638 8.482 9.159 1.2123 0.3248 -0.4659 3AMAN H25A 1451 7.559 8.420 9.115 -1.5360 2.7266 0.8211 3AMAN H25B 1452 7.585 8.553 9.223 2.2364 0.5794 0.1362 3AMAN C24 1453 7.728 8.400 9.256 -0.7300 -0.0356 0.4373 3AMAN H24A 1454 7.654 8.360 9.329 1.2429 -2.2331 1.3465 3AMAN H24B 1455 7.807 8.466 9.296 0.5003 -1.6426 0.7494 3AMAN O2B 1456 7.775 8.281 9.189 0.0888 0.0736 0.6510 3AMAN P2A 1457 7.912 8.207 9.244 0.0231 0.2258 -0.4540 3AMAN C3 1458 7.819 7.852 9.327 -0.7679 0.6484 0.1491 3AMAN H3 1459 7.768 7.782 9.257 -0.6163 0.8327 -0.1498 3AMAN O3 1460 7.963 7.826 9.324 0.0709 0.0229 0.1817 3AMAN HO3 1461 8.002 7.909 9.351 -1.0672 0.3539 0.8723 3AMAN C4 1462 7.766 7.836 9.467 0.0409 -0.0305 0.1750 3AMAN H4 1463 7.822 7.901 9.537 0.1625 -1.6093 1.6277 3AMAN O4 1464 7.789 7.701 9.512 -0.0744 -0.0514 0.0510 3AMAN HO4 1465 7.871 7.711 9.561 1.4010 -1.0620 -2.0960 3AMAN C6 1466 7.553 7.851 9.601 -0.5381 -0.0270 0.4718 3AMAN H61 1467 7.582 7.752 9.643 -0.0739 -0.6027 -1.1289 3AMAN H62 1468 7.443 7.846 9.581 -0.4541 -0.2916 0.0486 3AMAN O6 1469 7.594 7.954 9.689 -0.2692 0.1522 0.3316 4AMAN C1 1470 7.564 7.926 9.825 0.3219 0.9395 -0.2902 4AMAN H1 1471 7.457 7.898 9.830 0.4125 0.6957 0.3583 4AMAN C5 1472 7.785 7.863 9.902 -0.1166 -0.5040 0.0392 4AMAN H5 1473 7.827 7.877 9.800 -0.8155 -0.4609 -0.2451 4AMAN O5 1474 7.647 7.821 9.888 -0.0471 0.0602 -0.3438 4AMAN C2 1475 7.583 8.058 9.895 0.1594 0.9558 -0.2342 4AMAN H2 1476 7.527 8.136 9.839 -2.0716 -0.1737 0.2932 4AMAN O2 1477 7.533 8.044 10.028 -0.5885 -0.3205 -0.0142 4AMAN C3 1478 7.728 8.105 9.900 -0.1596 -0.0847 -0.3584 4AMAN H3 1479 7.766 8.132 9.800 -0.3112 -0.7391 -0.5996 4AMAN O3 1480 7.740 8.221 9.977 -0.3257 0.7656 0.1364 4AMAN HO3 1481 7.732 8.298 9.922 2.0787 2.0665 1.4207 4AMAN C4 1482 7.819 8.005 9.961 -0.2918 0.0717 -0.2571 4AMAN H4 1483 7.804 8.005 10.071 0.5903 -0.6750 -0.1175 4AMAN O4 1484 7.958 8.030 9.927 0.1539 -0.3818 -0.2632 4AMAN HO4 1485 8.015 8.032 10.004 0.1529 0.6209 -0.2813 4AMAN C6 1486 7.859 7.751 9.952 -0.2606 0.0884 0.1169 4AMAN H61 1487 7.967 7.754 9.926 0.1134 -1.5044 1.3277 4AMAN H62 1488 7.834 7.656 9.899 2.3543 -0.5477 -0.1006 4AMAN O6 1489 7.839 7.745 10.093 -0.2480 0.0393 -0.3755 4AMAN HO6 1490 7.860 7.654 10.114 0.4381 0.4981 1.0869 5AMAN C1 1491 7.446 8.145 10.061 0.2845 -0.4488 0.3609 5AMAN H1 1492 7.503 8.240 10.056 0.9084 -0.8337 -0.0016 5AMAN C5 1493 7.246 8.039 10.001 -0.4053 -0.2825 -0.0021 5AMAN H5 1494 7.312 7.951 9.989 2.1391 1.2471 1.7059 5AMAN O5 1495 7.327 8.156 9.976 0.1675 -0.5451 -0.1283 5AMAN C2 1496 7.412 8.143 10.205 -0.6884 0.3849 -0.1772 5AMAN H2 1497 7.509 8.115 10.251 0.0732 1.6622 -0.9524 5AMAN O2 1498 7.376 8.267 10.261 0.6765 0.1996 0.1737 5AMAN HO2 1499 7.334 8.249 10.345 1.6905 -0.1691 0.6194 5AMAN C3 1500 7.322 8.024 10.238 0.1212 0.7199 -0.0793 5AMAN H3 1501 7.390 7.937 10.223 1.1418 1.4916 -0.0564 5AMAN O3 1502 7.279 8.025 10.375 -0.1031 -0.2405 0.0282 5AMAN HO3 1503 7.341 7.978 10.431 0.2731 0.2777 0.0530 5AMAN C4 1504 7.204 8.018 10.149 0.2191 0.1241 -0.9836 5AMAN H4 1505 7.136 8.103 10.171 -0.0989 -0.2722 -0.4013 5AMAN O4 1506 7.135 7.896 10.155 -0.3249 -0.1752 -0.1035 5AMAN HO4 1507 7.102 7.878 10.243 0.4278 -1.9083 -0.1277 5AMAN C6 1508 7.134 8.042 9.898 -0.6872 0.4882 0.1266 5AMAN H61 1509 7.091 8.145 9.893 0.2360 1.0001 1.9814 5AMAN H62 1510 7.047 7.983 9.934 0.4650 -1.3976 -0.0363 5AMAN O6 1511 7.173 7.973 9.775 0.2907 -0.0106 0.1210 5AMAN O6A 1512 7.113 7.930 9.532 -0.1528 -0.4374 -0.2984 5AMAN O6C 1513 6.955 8.065 9.685 -0.1823 -0.0024 0.3483 5AMAN N6 1514 7.357 8.404 9.563 0.2859 0.4651 0.1547 5AMAN HN63 1515 7.331 8.383 9.657 0.4088 -3.3631 -0.4895 5AMAN C65 1516 7.383 8.275 9.500 0.0291 -0.1462 0.0099 5AMAN H65A 1517 7.493 8.271 9.481 0.2279 0.4831 0.9768 5AMAN H65B 1518 7.327 8.283 9.405 -0.5059 1.4895 0.4311 5AMAN C64 1519 7.332 8.153 9.584 0.2964 0.2591 -0.5774 5AMAN H64A 1520 7.389 8.166 9.678 0.2388 2.4257 -0.7888 5AMAN H64B 1521 7.355 8.061 9.527 -0.4279 -0.7866 0.7775 5AMAN O6B 1522 7.192 8.165 9.599 0.0096 -0.2824 -0.5470 5AMAN P6A 1523 7.103 8.034 9.642 -0.1150 0.0356 0.7288 78DOPC N 1524 3.398 6.449 8.729 0.0226 0.1360 0.0455 78DOPC C12 1525 3.538 6.432 8.662 0.1138 0.1445 -0.1383 78DOPC H12A 1526 3.604 6.446 8.746 -0.2603 -0.8976 0.3532 78DOPC H12B 1527 3.544 6.515 8.594 -1.1724 0.6842 0.3690 78DOPC C13 1528 3.381 6.594 8.763 -0.0768 0.2786 0.8463 78DOPC H13A 1529 3.450 6.633 8.836 1.2683 0.0768 -0.2791 78DOPC H13B 1530 3.387 6.649 8.671 -0.2860 3.5189 2.6072 78DOPC H13C 1531 3.277 6.608 8.791 0.0140 0.5356 1.0555 78DOPC C14 1532 3.387 6.374 8.858 0.0519 0.0530 -0.3533 78DOPC H14A 1533 3.391 6.267 8.844 1.2394 0.1055 -0.4877 78DOPC H14B 1534 3.466 6.391 8.929 1.5584 -4.0908 -0.7538 78DOPC H14C 1535 3.292 6.395 8.904 -0.3209 0.2802 -1.2108 78DOPC C15 1536 3.291 6.408 8.633 -0.4797 0.0604 -0.0044 78DOPC H15A 1537 3.203 6.392 8.693 -2.2203 1.3971 -2.0988 78DOPC H15B 1538 3.318 6.315 8.586 0.7168 -0.0669 0.8698 78DOPC H15C 1539 3.282 6.487 8.560 -0.8236 -1.0259 -1.1521 78DOPC C11 1540 3.566 6.301 8.586 -0.0879 0.3806 0.1555 78DOPC H11A 1541 3.480 6.284 8.517 -0.0034 -2.7323 0.6564 78DOPC H11B 1542 3.663 6.305 8.533 -0.0194 -0.3670 0.2120 78DOPC P 1543 3.704 6.152 8.753 0.3617 0.0837 0.0716 78DOPC O13 1544 3.675 6.048 8.854 -0.7213 -0.1904 -0.6144 78DOPC O14 1545 3.781 6.270 8.798 -0.3916 -0.1244 -0.0057 78DOPC O12 1546 3.566 6.192 8.677 -0.0614 -0.4233 -0.3282 78DOPC O11 1547 3.779 6.091 8.629 0.4719 -0.0921 -0.1830 78DOPC C1 1548 3.769 5.954 8.593 0.2443 -0.3937 -0.1438 78DOPC HA 1549 3.676 5.897 8.614 1.8381 -2.4957 1.7508 78DOPC HB 1550 3.840 5.897 8.657 -0.4677 -1.2933 -0.1295 78DOPC C2 1551 3.817 5.933 8.446 -0.7566 -0.4126 0.0352 78DOPC HS 1552 3.827 5.825 8.424 -1.1955 -0.2815 -0.8634 78DOPC O21 1553 3.943 5.996 8.413 -0.5035 -0.6360 0.3456 78DOPC C21 1554 4.014 5.940 8.320 -0.6594 0.2925 0.3390 78DOPC O22 1555 3.976 5.848 8.254 -0.2245 -0.0293 0.6625 78DOPC C22 1556 4.142 6.028 8.298 -0.1037 -0.2799 -0.5854 78DOPC H2R 1557 4.185 6.042 8.400 0.1976 1.0521 -0.8765 78DOPC H2S 1558 4.117 6.128 8.259 -1.1913 -0.0322 0.6925 78DOPC C3 1559 3.696 5.994 8.357 -0.0389 -0.6393 0.8512 78DOPC HX 1560 3.703 6.104 8.359 -1.2395 -0.5659 1.4299 78DOPC HY 1561 3.600 5.968 8.407 -0.9514 0.9693 0.0120 78DOPC O31 1562 3.690 5.943 8.217 -0.2062 -0.6734 -0.3541 78DOPC C31 1563 3.764 6.005 8.127 -0.4245 -0.3994 -0.8358 78DOPC O32 1564 3.845 6.102 8.145 0.3610 0.3743 -0.4794 78DOPC C32 1565 3.735 5.940 7.998 -1.1254 -0.1040 -0.6637 78DOPC H2X 1566 3.767 5.834 8.011 1.3220 0.3271 -2.5690 78DOPC H2Y 1567 3.627 5.945 7.970 -1.3059 0.0369 0.0353 78DOPC C23 1568 4.252 5.978 8.203 -0.4499 0.0884 0.0735 78DOPC H3R 1569 4.266 5.870 8.224 -0.0278 0.0017 -0.6194 78DOPC H3S 1570 4.346 6.037 8.218 -0.0711 -0.3307 -0.6059 78DOPC C24 1571 4.204 5.995 8.058 -0.0386 -0.6234 0.3053 78DOPC H4R 1572 4.173 6.101 8.048 0.5369 -0.4213 0.5815 78DOPC H4S 1573 4.112 5.939 8.032 -0.6098 0.5103 -0.1789 78DOPC C25 1574 4.311 5.961 7.956 -0.2715 -0.1593 0.1758 78DOPC H5R 1575 4.358 5.864 7.983 -2.2981 -0.7275 1.8524 78DOPC H5S 1576 4.381 6.047 7.955 -0.1087 -0.2352 1.9143 78DOPC C26 1577 4.262 5.940 7.806 0.2037 -0.0479 -0.4811 78DOPC H6R 1578 4.197 6.028 7.783 -1.9200 -0.9735 1.5492 78DOPC H6S 1579 4.198 5.850 7.813 -0.6633 0.6408 1.1254 78DOPC C27 1580 4.376 5.929 7.711 0.0968 0.1397 -0.4848 78DOPC H7R 1581 4.459 5.885 7.770 -0.0278 0.4169 -0.0909 78DOPC H7S 1582 4.420 6.028 7.686 -1.9702 1.5302 0.9550 78DOPC C28 1583 4.342 5.857 7.574 -0.4902 0.1906 -0.8637 78DOPC H8R 1584 4.294 5.930 7.505 -1.9148 -1.8104 -2.0809 78DOPC H8S 1585 4.267 5.777 7.591 1.2242 -1.2042 0.6511 78DOPC C29 1586 4.469 5.807 7.512 -0.0138 -0.6188 0.1325 78DOPC H9R 1587 4.521 5.730 7.570 0.7809 0.0669 0.3654 78DOPC C210 1588 4.537 5.871 7.409 -0.6014 0.5001 -0.0916 78DOPC H10R 1589 4.625 5.816 7.373 0.6575 0.2396 3.0884 78DOPC C211 1590 4.501 6.001 7.339 0.0721 -0.0724 -0.0517 78DOPC H11R 1591 4.585 6.072 7.351 -0.2891 0.0446 2.2917 78DOPC H11S 1592 4.415 6.047 7.393 -0.3659 0.2281 -0.9884 78DOPC C212 1593 4.458 5.994 7.190 -0.1856 0.7451 -0.4736 78DOPC H12R 1594 4.432 6.094 7.150 0.1602 0.9937 -0.0847 78DOPC H12S 1595 4.369 5.928 7.181 -1.0416 1.1944 3.1362 78DOPC C213 1596 4.570 5.929 7.102 0.2075 -1.0549 -0.1850 78DOPC H13R 1597 4.542 5.939 6.995 0.3914 2.0591 -0.0377 78DOPC H13S 1598 4.576 5.822 7.130 -2.0840 -0.7782 1.6009 78DOPC C214 1599 4.701 6.011 7.107 0.0651 0.8290 0.4387 78DOPC H14R 1600 4.738 6.003 7.212 1.5092 -0.9330 -0.1487 78DOPC H14S 1601 4.670 6.114 7.083 0.5229 0.8062 -0.2665 78DOPC C215 1602 4.810 5.965 7.002 -0.2223 0.7412 -0.1335 78DOPC H15R 1603 4.768 5.975 6.900 -0.8986 3.2902 0.3189 78DOPC H15S 1604 4.847 5.860 6.995 0.5182 0.8136 1.9678 78DOPC C216 1605 4.927 6.052 7.005 -0.7093 -0.1562 -0.5099 78DOPC H16R 1606 4.968 6.018 7.103 -1.0016 -2.1363 -1.0396 78DOPC H16S 1607 4.891 6.157 7.012 -3.2212 -1.0483 1.8554 78DOPC C217 1608 5.029 6.033 6.891 0.0860 -0.5967 0.5297 78DOPC H17R 1609 4.980 6.062 6.795 0.5098 -0.0169 0.4836 78DOPC H17S 1610 5.054 5.925 6.894 -0.4915 -0.8475 -1.5722 78DOPC C218 1611 5.166 6.114 6.907 -0.1356 -0.3684 -0.2796 78DOPC H18R 1612 5.235 6.087 6.824 0.7169 0.2647 0.2038 78DOPC H18S 1613 5.218 6.104 7.004 -2.8362 3.8009 1.9026 78DOPC H18T 1614 5.148 6.223 6.896 -0.4767 -0.3696 0.2215 78DOPC C33 1615 3.809 6.007 7.876 0.1717 -0.4511 0.5515 78DOPC H3X 1616 3.917 6.020 7.900 0.4582 -0.9789 -0.4000 78DOPC H3Y 1617 3.766 6.108 7.861 1.2395 -0.2497 -1.5282 78DOPC C34 1618 3.801 5.922 7.748 0.3768 0.0514 -0.3611 78DOPC H4X 1619 3.697 5.931 7.710 0.3262 0.5457 -0.1061 78DOPC H4Y 1620 3.810 5.814 7.773 -2.2285 -0.2309 -0.3514 78DOPC C35 1621 3.879 5.968 7.628 -0.0216 0.3164 -0.1286 78DOPC H5X 1622 3.988 5.950 7.641 0.8764 0.9827 -4.7628 78DOPC H5Y 1623 3.877 6.078 7.613 0.9102 0.4298 0.4826 78DOPC C36 1624 3.829 5.890 7.502 -0.0085 -0.4309 0.1398 78DOPC H6X 1625 3.844 5.781 7.515 1.7899 -0.1200 1.0828 78DOPC H6Y 1626 3.725 5.924 7.485 0.1974 -0.5520 -1.6590 78DOPC C37 1627 3.889 5.930 7.363 -0.2621 0.1269 0.4047 78DOPC H7X 1628 3.827 5.888 7.281 -0.1619 -1.2123 0.9868 78DOPC H7Y 1629 3.883 6.040 7.348 0.5588 -0.0196 -1.1719 78DOPC C38 1630 4.023 5.887 7.328 -0.8759 0.6113 -0.0828 78DOPC H8X 1631 4.090 5.906 7.414 -1.6708 0.4313 0.5816 78DOPC H8Y 1632 4.069 5.961 7.259 -0.0741 0.1802 -0.0241 78DOPC C39 1633 4.035 5.740 7.294 0.2047 -0.2720 0.3948 78DOPC H9X 1634 3.994 5.671 7.370 0.0370 -0.4695 0.1266 78DOPC C310 1635 4.099 5.694 7.191 0.1815 0.1025 0.2672 78DOPC H10X 1636 4.099 5.585 7.181 -0.4131 0.2832 -3.2206 78DOPC C311 1637 4.165 5.766 7.074 0.1499 -0.1186 -0.7467 78DOPC H11X 1638 4.166 5.871 7.109 -2.1894 -0.0234 -0.8291 78DOPC H11Y 1639 4.107 5.749 6.981 1.1443 2.6744 -1.9830 78DOPC C312 1640 4.309 5.714 7.053 -0.2845 0.2605 0.5644 78DOPC H12X 1641 4.360 5.712 7.152 0.0938 1.6624 0.4105 78DOPC H12Y 1642 4.355 5.800 7.001 -3.0299 2.1056 0.9860 78DOPC C313 1643 4.311 5.588 6.961 -0.2572 0.6280 0.0407 78DOPC H13X 1644 4.403 5.527 6.977 -0.2522 0.6141 -0.0415 78DOPC H13Y 1645 4.232 5.521 7.001 0.7922 0.1095 1.3090 78DOPC C314 1646 4.301 5.619 6.808 0.0333 -0.1717 -0.3106 78DOPC H14X 1647 4.212 5.684 6.793 0.4242 0.5414 0.3853 78DOPC H14Y 1648 4.394 5.676 6.783 0.5148 -1.2362 -1.0274 78DOPC C315 1649 4.276 5.500 6.714 -0.0495 0.1518 0.2157 78DOPC H15X 1650 4.176 5.453 6.726 0.7979 -1.9203 -0.4260 78DOPC H15Y 1651 4.346 5.417 6.736 -0.5587 -0.3391 0.0347 78DOPC C316 1652 4.299 5.539 6.565 0.7466 -0.2086 0.0323 78DOPC H16X 1653 4.382 5.612 6.566 0.4543 0.1679 2.6367 78DOPC H16Y 1654 4.328 5.442 6.518 -2.2218 -0.6402 -1.1770 78DOPC C317 1655 4.174 5.598 6.506 -0.1418 -0.0080 -0.1702 78DOPC H17X 1656 4.100 5.518 6.529 0.0911 -1.8737 -4.7735 78DOPC H17Y 1657 4.148 5.691 6.561 -1.3584 -0.6885 0.4436 78DOPC C318 1658 4.176 5.609 6.353 -0.1839 -0.4357 -0.4119 78DOPC H18X 1659 4.247 5.678 6.303 -0.3619 -1.8960 -2.8263 78DOPC H18Y 1660 4.219 5.513 6.318 1.1075 -0.6242 1.5229 78DOPC H18Z 1661 4.077 5.619 6.302 -0.4187 1.4013 0.3155 79DOPC N 1662 2.023 2.400 8.364 -0.5420 0.2140 -0.6427 79DOPC C12 1663 1.943 2.472 8.258 -0.8987 -1.1358 0.4062 79DOPC H12A 1664 1.959 2.429 8.161 -1.5808 -1.1227 0.2792 79DOPC H12B 1665 1.981 2.573 8.259 0.5952 -1.6421 2.8077 79DOPC C13 1666 2.173 2.415 8.343 -0.3902 -0.5595 -0.0556 79DOPC H13A 1667 2.200 2.387 8.242 1.8204 -0.3904 0.4324 79DOPC H13B 1668 2.212 2.514 8.361 -0.1556 -0.4076 -1.2921 79DOPC H13C 1669 2.225 2.353 8.414 0.0304 -0.2482 -0.0892 79DOPC C14 1670 1.998 2.254 8.362 -0.1513 0.2095 0.3103 79DOPC H14A 1671 2.064 2.204 8.431 -0.9392 2.3184 2.7529 79DOPC H14B 1672 1.895 2.234 8.387 0.3613 -0.5533 1.9440 79DOPC H14C 1673 2.018 2.211 8.265 1.0047 -1.2162 1.1494 79DOPC C15 1674 1.992 2.447 8.502 0.1755 1.2925 0.9913 79DOPC H15A 1675 2.044 2.539 8.526 -0.9362 1.9792 0.8775 79DOPC H15B 1676 2.033 2.380 8.576 0.5282 2.2059 1.6579 79DOPC H15C 1677 1.887 2.462 8.524 0.1945 0.2932 1.8073 79DOPC C11 1678 1.789 2.486 8.277 -1.2202 -0.4117 -1.2624 79DOPC H11A 1679 1.750 2.503 8.174 -1.0448 0.5356 -1.1804 79DOPC H11B 1680 1.738 2.390 8.300 -1.8140 0.0941 -0.4050 79DOPC P 1681 1.646 2.587 8.468 -0.1858 -0.1992 -0.1287 79DOPC O13 1682 1.691 2.656 8.594 -0.3597 -0.1054 0.1471 79DOPC O14 1683 1.601 2.448 8.487 0.4113 -0.1290 0.3583 79DOPC O12 1684 1.761 2.604 8.359 0.1149 -0.3061 -0.1512 79DOPC O11 1685 1.524 2.663 8.404 -0.0860 0.0330 0.1393 79DOPC C1 1686 1.550 2.793 8.352 0.0603 -0.7707 -0.6145 79DOPC HA 1687 1.620 2.850 8.416 1.4906 -0.3028 -2.5235 79DOPC HB 1688 1.457 2.853 8.364 0.6043 -0.0296 -0.0141 79DOPC C2 1689 1.599 2.804 8.206 0.7088 0.6618 0.5548 79DOPC HS 1690 1.704 2.769 8.204 0.5227 0.1317 -0.0627 79DOPC O21 1691 1.588 2.946 8.171 -0.0632 0.2676 0.1821 79DOPC C21 1692 1.689 3.021 8.217 -0.3876 -0.4767 0.1921 79DOPC O22 1693 1.788 2.978 8.269 0.0631 -0.1420 0.2183 79DOPC C22 1694 1.646 3.177 8.211 -0.0082 -1.0776 0.1500 79DOPC H2R 1695 1.728 3.237 8.166 -1.3944 -0.0181 -1.0846 79DOPC H2S 1696 1.653 3.214 8.315 0.1280 -1.3911 0.2525 79DOPC C3 1697 1.524 2.713 8.106 -0.3464 0.3193 0.0816 79DOPC HX 1698 1.416 2.739 8.103 -0.1945 0.9813 0.2874 79DOPC HY 1699 1.531 2.605 8.134 0.0193 -0.0699 -1.3868 79DOPC O31 1700 1.584 2.729 7.974 0.3960 -0.7020 0.2115 79DOPC C31 1701 1.511 2.786 7.880 -0.1800 -0.5219 0.5034 79DOPC O32 1702 1.388 2.811 7.888 -0.2162 0.6712 -0.5658 79DOPC C32 1703 1.583 2.823 7.753 0.0429 0.0248 -0.2488 79DOPC H2X 1704 1.532 2.900 7.693 0.5063 0.2683 -0.3361 79DOPC H2Y 1705 1.677 2.870 7.789 0.6462 -2.4892 1.7716 79DOPC C23 1706 1.512 3.205 8.140 0.2068 0.2445 0.5507 79DOPC H3R 1707 1.488 3.313 8.151 0.8606 0.6006 -1.1763 79DOPC H3S 1708 1.428 3.157 8.194 0.3662 -0.2289 0.3858 79DOPC C24 1709 1.504 3.173 7.986 -0.4785 -0.0415 -0.0765 79DOPC H4R 1710 1.410 3.212 7.941 1.1538 1.5333 -2.2665 79DOPC H4S 1711 1.502 3.063 7.966 0.3681 -0.5001 2.0437 79DOPC C25 1712 1.622 3.229 7.901 0.1200 -0.1060 -0.1938 79DOPC H5R 1713 1.609 3.193 7.796 -0.6181 0.2075 -0.2171 79DOPC H5S 1714 1.717 3.187 7.940 -0.7190 -0.6464 1.3689 79DOPC C26 1715 1.632 3.378 7.890 -0.6191 -0.7306 0.5860 79DOPC H6R 1716 1.736 3.401 7.859 -0.2125 -3.7363 -0.5958 79DOPC H6S 1717 1.610 3.404 7.996 0.8398 1.6226 0.3881 79DOPC C27 1718 1.534 3.457 7.800 0.1862 0.1154 0.1970 79DOPC H7R 1719 1.537 3.566 7.824 -2.2600 0.1978 0.3690 79DOPC H7S 1720 1.427 3.435 7.820 -0.4853 1.0466 -2.0147 79DOPC C28 1721 1.566 3.440 7.644 0.4182 -0.9687 -0.2199 79DOPC H8R 1722 1.482 3.486 7.587 2.0234 0.2648 -1.6917 79DOPC H8S 1723 1.559 3.331 7.623 1.3298 -1.1939 0.5494 79DOPC C29 1724 1.688 3.508 7.590 0.5913 0.1481 -0.0244 79DOPC H9R 1725 1.735 3.582 7.657 -1.0108 0.5702 0.6903 79DOPC C210 1726 1.719 3.502 7.466 0.2063 0.2814 0.4774 79DOPC H10R 1727 1.805 3.562 7.432 0.3633 1.3721 2.6144 79DOPC C211 1728 1.645 3.428 7.356 0.8621 0.1754 0.1752 79DOPC H11R 1729 1.546 3.392 7.391 0.6474 -0.1416 -0.7178 79DOPC H11S 1730 1.696 3.338 7.317 -1.1420 -0.7440 -0.4907 79DOPC C212 1731 1.608 3.514 7.237 -1.0000 0.8247 0.4595 79DOPC H12R 1732 1.545 3.600 7.270 -2.7085 -0.2218 0.0662 79DOPC H12S 1733 1.544 3.453 7.169 0.2056 -0.3120 0.2980 79DOPC C213 1734 1.723 3.548 7.146 0.1517 0.1399 -0.2983 79DOPC H13R 1735 1.816 3.574 7.201 0.0434 1.5007 -0.7210 79DOPC H13S 1736 1.697 3.642 7.093 2.2503 0.1938 -1.3271 79DOPC C214 1737 1.751 3.423 7.057 0.4781 0.0001 -0.5149 79DOPC H14R 1738 1.659 3.405 6.999 -0.4682 0.3598 0.8222 79DOPC H14S 1739 1.777 3.334 7.120 -2.3279 -0.3778 0.2462 79DOPC C215 1740 1.866 3.440 6.946 -0.4546 -0.1477 -0.2663 79DOPC H15R 1741 1.962 3.468 6.994 -0.6623 -2.1369 1.4601 79DOPC H15S 1742 1.836 3.509 6.865 -0.0245 -0.3050 -0.5566 79DOPC C216 1743 1.892 3.307 6.884 0.6295 -0.1135 0.2502 79DOPC H16R 1744 1.890 3.226 6.960 2.1952 -1.6005 -1.2135 79DOPC H16S 1745 1.996 3.305 6.845 0.3033 0.0127 -0.6357 79DOPC C217 1746 1.790 3.267 6.769 -0.2804 -0.4082 0.0821 79DOPC H17R 1747 1.687 3.253 6.809 1.1477 -0.9634 4.0001 79DOPC H17S 1748 1.836 3.171 6.738 1.9068 -0.2388 2.4988 79DOPC C218 1749 1.786 3.359 6.646 -0.6794 -0.5154 0.0121 79DOPC H18R 1750 1.778 3.464 6.681 0.4160 -0.4557 0.1103 79DOPC H18S 1751 1.712 3.314 6.577 -1.6587 0.6426 0.2814 79DOPC H18T 1752 1.885 3.358 6.595 0.9360 -0.5056 2.9460 79DOPC C33 1753 1.632 2.703 7.676 0.8238 0.0789 -0.1935 79DOPC H3X 1754 1.659 2.621 7.745 -0.0309 0.2626 0.3734 79DOPC H3Y 1755 1.728 2.738 7.631 0.1566 1.9799 -0.2379 79DOPC C34 1756 1.532 2.662 7.567 0.6688 0.6141 1.0544 79DOPC H4X 1757 1.486 2.744 7.508 2.9469 0.5798 -0.9583 79DOPC H4Y 1758 1.446 2.616 7.620 0.1707 0.3025 0.0005 79DOPC C35 1759 1.588 2.567 7.458 -0.0235 0.2208 0.8021 79DOPC H5X 1760 1.695 2.589 7.440 -0.6665 3.2402 0.0919 79DOPC H5Y 1761 1.543 2.588 7.358 1.4292 -1.6440 -0.3311 79DOPC C36 1762 1.552 2.423 7.468 0.4593 -1.1114 0.3410 79DOPC H6X 1763 1.601 2.393 7.563 0.0177 0.5968 1.1610 79DOPC H6Y 1764 1.445 2.403 7.490 -0.0870 1.3301 0.1865 79DOPC C37 1765 1.612 2.341 7.353 0.1593 0.2588 -0.0633 79DOPC H7X 1766 1.583 2.376 7.252 3.7208 2.3757 -0.5559 79DOPC H7Y 1767 1.721 2.363 7.351 0.2171 0.1226 -3.4775 79DOPC C38 1768 1.587 2.193 7.368 0.3299 -0.8477 -0.2272 79DOPC H8X 1769 1.489 2.151 7.333 -0.3562 -1.0794 1.8375 79DOPC H8Y 1770 1.578 2.176 7.477 0.3757 0.1202 -0.0652 79DOPC C39 1771 1.706 2.114 7.315 0.4978 -0.6961 0.7049 79DOPC H9X 1772 1.785 2.080 7.383 0.2314 -1.6905 0.5208 79DOPC C310 1773 1.714 2.060 7.192 -0.1058 0.2719 -0.5056 79DOPC H10X 1774 1.811 2.018 7.162 0.4554 0.9995 0.2371 79DOPC C311 1775 1.612 2.070 7.083 -0.0826 -0.1810 0.2878 79DOPC H11X 1776 1.649 2.141 7.007 0.1165 1.5018 1.8790 79DOPC H11Y 1777 1.518 2.114 7.124 0.0721 -0.4097 0.9103 79DOPC C312 1778 1.578 1.923 7.045 0.2638 0.1204 0.1312 79DOPC H12X 1779 1.533 1.854 7.119 0.7330 -2.0183 -1.4722 79DOPC H12Y 1780 1.675 1.870 7.031 0.3527 0.0741 0.9024 79DOPC C313 1781 1.483 1.913 6.923 0.2945 -0.1926 0.1613 79DOPC H13X 1782 1.380 1.946 6.949 -1.1074 -2.7740 -1.7028 79DOPC H13Y 1783 1.521 1.980 6.842 2.5832 -0.7500 0.6915 79DOPC C314 1784 1.486 1.770 6.867 0.0827 -0.3782 0.1281 79DOPC H14X 1785 1.574 1.760 6.800 -0.1611 -0.4584 -0.1810 79DOPC H14Y 1786 1.502 1.702 6.954 0.0597 -0.6469 -0.0752 79DOPC C315 1787 1.359 1.729 6.793 -0.6249 0.0252 0.1012 79DOPC H15X 1788 1.277 1.724 6.868 -0.6365 -0.9141 0.0406 79DOPC H15Y 1789 1.362 1.630 6.741 2.0556 -0.5896 1.2691 79DOPC C316 1790 1.307 1.814 6.685 -0.6724 0.1239 0.6472 79DOPC H16X 1791 1.223 1.771 6.627 0.7221 0.3985 -1.7318 79DOPC H16Y 1792 1.267 1.911 6.722 -0.0122 -0.0770 1.9552 79DOPC C317 1793 1.422 1.858 6.591 0.9371 -0.2835 0.7589 79DOPC H17X 1794 1.500 1.917 6.644 -1.3700 1.3481 2.5886 79DOPC H17Y 1795 1.468 1.766 6.549 -0.1581 -0.7420 0.5345 79DOPC C318 1796 1.373 1.942 6.472 0.6184 -0.9887 -0.5588 79DOPC H18X 1797 1.459 1.974 6.408 -1.2892 1.4001 -2.1288 79DOPC H18Y 1798 1.296 1.884 6.417 -0.8862 0.1895 0.2469 79DOPC H18Z 1799 1.329 2.039 6.502 1.2117 -1.1076 0.7365 80DOPC N 1800 7.157 0.863 8.467 -0.1231 -0.3301 -0.0758 80DOPC C12 1801 7.043 0.851 8.571 -0.0978 0.2282 -0.4101 80DOPC H12A 1802 6.952 0.886 8.524 -0.3948 -0.3397 -0.2716 80DOPC H12B 1803 7.056 0.926 8.647 -0.5520 -0.7650 0.6739 80DOPC C13 1804 7.152 0.999 8.408 -0.2547 0.3889 -0.6106 80DOPC H13A 1805 7.146 1.071 8.489 -1.4939 0.7277 -0.9787 80DOPC H13B 1806 7.232 1.020 8.338 -0.5514 0.5121 -0.9169 80DOPC H13C 1807 7.069 1.011 8.340 0.1926 -0.1128 -1.2501 80DOPC C14 1808 7.147 0.765 8.359 -0.0687 0.2290 -0.2672 80DOPC H14A 1809 7.235 0.778 8.298 1.8423 -0.6941 2.1164 80DOPC H14B 1810 7.146 0.663 8.396 1.2695 0.5609 0.7838 80DOPC H14C 1811 7.064 0.790 8.295 2.1245 2.5956 -2.3893 80DOPC C15 1812 7.292 0.850 8.535 0.5233 0.1045 0.3395 80DOPC H15A 1813 7.366 0.868 8.458 -0.6273 -2.6699 -1.5568 80DOPC H15B 1814 7.310 0.752 8.575 3.1900 1.0641 1.7323 80DOPC H15C 1815 7.298 0.925 8.612 -2.0896 -0.3566 1.0768 80DOPC C11 1816 7.013 0.720 8.639 0.4759 -0.3721 0.0125 80DOPC H11A 1817 6.929 0.731 8.710 -2.6101 -1.6711 -3.1375 80DOPC H11B 1818 6.958 0.657 8.566 -1.7683 1.6362 -0.1506 80DOPC P 1819 7.188 0.521 8.668 0.2686 0.3528 0.3089 80DOPC O13 1820 7.102 0.424 8.736 0.6136 0.4487 -1.1934 80DOPC O14 1821 7.331 0.518 8.707 0.2318 -0.4640 -0.4478 80DOPC O12 1822 7.122 0.660 8.702 -0.2777 0.2730 -0.4615 80DOPC O11 1823 7.167 0.501 8.510 0.1571 -0.9040 0.1193 80DOPC C1 1824 7.072 0.409 8.464 -0.0324 0.3128 0.5507 80DOPC HA 1825 6.978 0.409 8.522 0.3647 -2.8767 1.3844 80DOPC HB 1826 7.114 0.306 8.459 0.6452 0.6360 -0.9792 80DOPC C2 1827 7.017 0.427 8.312 0.0823 0.2069 0.1344 80DOPC HS 1828 7.001 0.323 8.276 2.6636 -0.0241 -0.6120 80DOPC O21 1829 7.105 0.494 8.216 -0.0883 0.3038 -0.0533 80DOPC C21 1830 7.221 0.434 8.188 -0.5881 0.3782 -0.5641 80DOPC O22 1831 7.262 0.333 8.241 -0.3225 -0.2817 -0.3103 80DOPC C22 1832 7.286 0.499 8.067 0.0035 0.1536 -0.2941 80DOPC H2R 1833 7.359 0.575 8.104 -0.4548 0.8123 -0.7149 80DOPC H2S 1834 7.208 0.549 8.006 0.7463 1.3462 -0.3023 80DOPC C3 1835 6.882 0.502 8.303 0.4885 0.2619 0.4002 80DOPC HX 1836 6.903 0.596 8.360 2.8439 -0.7544 1.3229 80DOPC HY 1837 6.804 0.441 8.354 1.3494 -0.3392 1.0340 80DOPC O31 1838 6.845 0.525 8.166 0.6017 -0.3955 0.1219 80DOPC C31 1839 6.856 0.648 8.119 -0.4342 -0.5791 0.8088 80DOPC O32 1840 6.899 0.745 8.178 0.3992 1.1587 -0.0851 80DOPC C32 1841 6.848 0.639 7.963 -0.6459 -0.0095 0.5366 80DOPC H2X 1842 6.934 0.583 7.921 -2.7290 -2.2197 -1.0614 80DOPC H2Y 1843 6.762 0.574 7.935 0.4441 -0.2886 -2.4767 80DOPC C23 1844 7.367 0.405 7.972 -1.0507 -0.0517 -0.1301 80DOPC H3R 1845 7.301 0.338 7.913 -1.1014 0.5186 -0.7323 80DOPC H3S 1846 7.449 0.357 8.030 -2.0464 -1.9127 -0.1763 80DOPC C24 1847 7.444 0.491 7.864 0.6895 1.5720 0.4910 80DOPC H4R 1848 7.520 0.552 7.918 -0.6985 3.3507 0.5147 80DOPC H4S 1849 7.377 0.564 7.814 -0.2146 -0.1379 -0.9358 80DOPC C25 1850 7.501 0.392 7.758 0.3535 1.2266 0.1421 80DOPC H5R 1851 7.418 0.323 7.731 0.9456 1.0011 -1.1308 80DOPC H5S 1852 7.586 0.336 7.804 -0.3740 -0.1278 -0.1099 80DOPC C26 1853 7.568 0.451 7.636 0.2199 0.3738 -0.0904 80DOPC H6R 1854 7.498 0.515 7.578 -1.4921 -0.9924 0.4264 80DOPC H6S 1855 7.597 0.372 7.564 -0.3663 -1.1585 1.2955 80DOPC C27 1856 7.678 0.557 7.664 -0.1623 -0.3655 0.9907 80DOPC H7R 1857 7.773 0.519 7.707 1.1210 -0.7906 -1.9857 80DOPC H7S 1858 7.642 0.632 7.738 -0.2536 0.0158 0.5562 80DOPC C28 1859 7.706 0.634 7.534 -0.0935 -0.2314 0.0919 80DOPC H8R 1860 7.786 0.712 7.542 -0.9402 0.6395 0.2684 80DOPC H8S 1861 7.613 0.683 7.497 0.4648 -1.0926 -2.7118 80DOPC C29 1862 7.772 0.547 7.427 0.8211 0.0562 -0.1421 80DOPC H9R 1863 7.820 0.456 7.466 -0.7045 -0.4374 0.6363 80DOPC C210 1864 7.796 0.589 7.302 0.0244 -0.0883 -0.1297 80DOPC H10R 1865 7.849 0.523 7.232 1.3789 0.7781 0.0256 80DOPC C211 1866 7.734 0.720 7.255 -0.2177 -0.4129 -0.1488 80DOPC H11R 1867 7.626 0.732 7.279 -1.2596 0.0942 -4.2562 80DOPC H11S 1868 7.727 0.731 7.144 -1.3431 0.7855 0.0142 80DOPC C212 1869 7.803 0.855 7.303 0.3896 -0.1607 0.0658 80DOPC H12R 1870 7.851 0.850 7.403 0.0307 0.2042 0.2604 80DOPC H12S 1871 7.728 0.937 7.310 -2.0212 -2.2761 0.4245 80DOPC C213 1872 7.911 0.891 7.204 -0.5626 -0.3958 0.1377 80DOPC H13R 1873 7.977 0.813 7.159 1.1504 0.5695 0.8539 80DOPC H13S 1874 7.984 0.962 7.250 0.6109 -0.2612 -1.8256 80DOPC C214 1875 7.861 0.989 7.096 0.1033 -0.4443 0.3373 80DOPC H14R 1876 7.787 1.057 7.143 1.4015 2.0935 -1.0649 80DOPC H14S 1877 7.806 0.932 7.017 -3.6431 2.0766 0.8617 80DOPC C215 1878 7.962 1.085 7.035 0.1838 0.3294 1.1025 80DOPC H15R 1879 8.004 1.143 7.120 -0.9387 1.9882 0.5595 80DOPC H15S 1880 7.914 1.162 6.971 -0.6678 -1.0699 -0.0011 80DOPC C216 1881 8.082 1.010 6.970 0.2264 -0.4153 -0.0202 80DOPC H16R 1882 8.033 0.928 6.913 -3.5955 0.0355 2.2391 80DOPC H16S 1883 8.147 0.955 7.041 0.0667 1.7041 1.8893 80DOPC C217 1884 8.167 1.111 6.887 1.0070 -0.0434 -0.6927 80DOPC H17R 1885 8.210 1.177 6.965 -0.1924 0.4551 -0.4193 80DOPC H17S 1886 8.113 1.181 6.819 0.2790 2.9980 2.7156 80DOPC C218 1887 8.275 1.045 6.812 -0.0602 -0.4494 0.5931 80DOPC H18R 1888 8.336 1.124 6.763 -1.8242 1.8726 1.9304 80DOPC H18S 1889 8.225 0.989 6.730 -2.7718 2.5966 -0.0230 80DOPC H18T 1890 8.348 0.982 6.869 1.4493 0.6135 -0.0832 80DOPC C33 1891 6.866 0.781 7.894 0.8551 0.5602 0.1066 80DOPC H3X 1892 6.958 0.835 7.925 0.1583 1.6495 0.3094 80DOPC H3Y 1893 6.776 0.837 7.925 0.4016 0.9902 -1.8805 80DOPC C34 1894 6.861 0.767 7.736 0.2623 0.0642 0.2752 80DOPC H4X 1895 6.861 0.866 7.685 1.3846 -0.7264 -1.3394 80DOPC H4Y 1896 6.773 0.703 7.715 1.4181 -1.4599 -0.0616 80DOPC C35 1897 6.977 0.699 7.676 -0.3348 0.2265 -0.0006 80DOPC H5X 1898 6.993 0.594 7.710 -1.5879 0.1966 0.5452 80DOPC H5Y 1899 7.067 0.754 7.712 -1.2284 1.9610 -0.3461 80DOPC C36 1900 6.974 0.701 7.525 0.1637 0.4446 0.0335 80DOPC H6X 1901 6.985 0.806 7.490 -1.5786 1.0410 1.1453 80DOPC H6Y 1902 7.061 0.639 7.495 1.2226 1.6375 0.5719 80DOPC C37 1903 6.844 0.637 7.468 0.2628 0.3753 0.6788 80DOPC H7X 1904 6.837 0.537 7.516 -1.9376 -0.6146 -1.4704 80DOPC H7Y 1905 6.754 0.694 7.500 -0.6449 0.3006 -1.5002 80DOPC C38 1906 6.851 0.602 7.321 0.0095 -0.6903 -0.0073 80DOPC H8X 1907 6.784 0.516 7.304 -2.0239 0.5269 1.4171 80DOPC H8Y 1908 6.949 0.558 7.293 0.3143 -0.2225 0.3052 80DOPC C39 1909 6.817 0.726 7.232 -0.3101 0.7374 -0.7799 80DOPC H9X 1910 6.711 0.754 7.235 -0.9961 -1.5955 -1.2656 80DOPC C310 1911 6.896 0.791 7.142 0.6020 0.3775 -0.4535 80DOPC H10X 1912 6.862 0.885 7.095 -0.0821 -0.4888 -1.7549 80DOPC C311 1913 7.034 0.747 7.104 -0.3166 0.4711 0.2031 80DOPC H11X 1914 7.072 0.688 7.190 -1.5434 2.0264 1.8881 80DOPC H11Y 1915 7.100 0.835 7.085 -0.4975 0.2474 -1.6512 80DOPC C312 1916 7.049 0.663 6.973 0.0488 -0.4833 -0.5089 80DOPC H12X 1917 6.979 0.578 6.984 -1.4025 0.6497 -0.6239 80DOPC H12Y 1918 7.150 0.626 6.946 0.3712 -0.4159 0.5288 80DOPC C313 1919 7.011 0.749 6.849 -1.5563 0.5121 -0.3641 80DOPC H13X 1920 6.924 0.815 6.871 -1.3023 1.0420 -0.9271 80DOPC H13Y 1921 7.092 0.824 6.835 -0.8258 -0.3399 -0.8334 80DOPC C314 1922 6.993 0.661 6.720 0.2757 0.2744 -0.7000 80DOPC H14X 1923 7.085 0.600 6.706 -0.9983 -1.9879 0.1950 80DOPC H14Y 1924 6.910 0.591 6.743 0.2318 0.2231 -1.0098 80DOPC C315 1925 6.956 0.745 6.602 0.1655 0.0156 0.3040 80DOPC H15X 1926 7.047 0.802 6.572 1.2491 -1.0762 1.3854 80DOPC H15Y 1927 6.872 0.809 6.636 -0.9896 -1.7751 0.9516 80DOPC C316 1928 6.893 0.660 6.487 0.6888 0.8893 0.4400 80DOPC H16X 1929 6.949 0.564 6.482 -0.9752 -0.0734 -1.1449 80DOPC H16Y 1930 6.788 0.634 6.515 0.6204 0.8859 0.1793 80DOPC C317 1931 6.894 0.734 6.354 0.4417 -0.1001 0.1608 80DOPC H17X 1932 6.995 0.768 6.322 -0.0085 -0.2720 -1.5110 80DOPC H17Y 1933 6.864 0.660 6.277 -2.7469 -0.3565 1.4906 80DOPC C318 1934 6.793 0.849 6.345 -0.1517 0.9166 -0.4824 80DOPC H18X 1935 6.807 0.907 6.252 0.9568 1.7692 0.1957 80DOPC H18Y 1936 6.696 0.795 6.353 1.0182 -1.1512 0.9365 80DOPC H18Z 1937 6.815 0.907 6.437 0.2897 -1.7866 1.2366 81DOPC N 1938 9.195 6.268 7.998 -0.2240 -0.1963 -0.0285 81DOPC C12 1939 9.106 6.337 8.104 -0.7650 0.0052 -0.0008 81DOPC H12A 1940 9.021 6.354 8.040 -0.2729 -2.9930 -1.6070 81DOPC H12B 1941 9.148 6.436 8.114 -2.0952 0.8161 -1.9193 81DOPC C13 1942 9.147 6.128 7.963 0.8190 -0.2216 0.2245 81DOPC H13A 1943 9.233 6.086 7.913 -0.0852 1.2966 -2.8279 81DOPC H13B 1944 9.120 6.068 8.050 1.9681 -0.5919 0.3365 81DOPC H13C 1945 9.071 6.140 7.888 0.4474 3.5686 1.0116 81DOPC C14 1946 9.332 6.250 8.038 -0.3773 0.5020 -0.4142 81DOPC H14A 1947 9.342 6.168 8.107 1.8536 -0.5297 -1.8606 81DOPC H14B 1948 9.403 6.246 7.957 0.4257 -0.2051 0.3040 81DOPC H14C 1949 9.380 6.326 8.099 4.2833 -2.2465 -0.1818 81DOPC C15 1950 9.196 6.352 7.875 -0.9257 -0.2268 -0.1407 81DOPC H15A 1951 9.254 6.305 7.797 0.0704 -1.7245 1.4500 81DOPC H15B 1952 9.246 6.446 7.894 0.3187 -1.2374 1.8564 81DOPC H15C 1953 9.095 6.362 7.838 -1.5439 -0.0715 1.4860 81DOPC C11 1954 9.082 6.272 8.245 0.5658 -0.3625 -0.0593 81DOPC H11A 1955 9.179 6.269 8.299 0.2346 0.6263 0.6025 81DOPC H11B 1956 9.024 6.337 8.313 -1.3110 0.0901 -1.9895 81DOPC P 1957 8.867 6.136 8.200 0.5948 -0.1991 -0.3535 81DOPC O13 1958 8.803 6.177 8.322 0.6859 -0.2909 0.5377 81DOPC O14 1959 8.824 6.005 8.153 -0.3484 0.4552 -0.3228 81DOPC O12 1960 9.022 6.146 8.235 0.3883 0.3156 -0.4498 81DOPC O11 1961 8.842 6.250 8.094 -0.4445 -0.4533 -0.2604 81DOPC C1 1962 8.763 6.367 8.127 -0.0383 0.1596 -0.1628 81DOPC HA 1963 8.783 6.448 8.054 0.7883 -0.3969 -0.5723 81DOPC HB 1964 8.795 6.400 8.228 0.8174 -0.7587 -0.1174 81DOPC C2 1965 8.604 6.344 8.111 0.1855 -0.3502 -0.4373 81DOPC HS 1966 8.591 6.279 8.200 2.4903 0.3600 0.4983 81DOPC O21 1967 8.580 6.278 7.986 -0.0600 -0.6639 0.3669 81DOPC C21 1968 8.471 6.214 7.979 -0.1716 0.8115 0.1158 81DOPC O22 1969 8.387 6.198 8.068 0.5435 0.1178 0.1674 81DOPC C22 1970 8.437 6.172 7.829 -0.4936 0.3549 0.3639 81DOPC H2R 1971 8.329 6.146 7.827 -1.3023 3.3181 0.6849 81DOPC H2S 1972 8.499 6.081 7.814 0.8243 1.2604 0.2424 81DOPC C3 1973 8.516 6.478 8.134 0.3152 0.1504 0.0452 81DOPC HX 1974 8.534 6.511 8.239 -0.1683 1.0982 -0.1647 81DOPC HY 1975 8.408 6.455 8.133 0.4317 -0.5776 1.2959 81DOPC O31 1976 8.554 6.579 8.045 0.0049 -0.0558 0.3488 81DOPC C31 1977 8.466 6.631 7.961 -0.5630 -0.4857 -0.0690 81DOPC O32 1978 8.348 6.602 7.964 -0.6082 -0.1827 -0.7849 81DOPC C32 1979 8.529 6.738 7.882 -0.2786 -0.6130 0.2232 81DOPC H2X 1980 8.451 6.817 7.892 -0.0918 -0.4505 0.3975 81DOPC H2Y 1981 8.628 6.765 7.925 -0.0138 -1.0261 -0.1203 81DOPC C23 1982 8.463 6.284 7.730 -0.3447 0.5896 -0.5930 81DOPC H3R 1983 8.568 6.321 7.737 0.2234 -1.0174 -0.1352 81DOPC H3S 1984 8.392 6.368 7.743 -1.6775 -0.6753 0.6882 81DOPC C24 1985 8.437 6.240 7.584 0.2353 0.3505 0.6020 81DOPC H4R 1986 8.427 6.337 7.532 0.2505 -0.7290 -1.5426 81DOPC H4S 1987 8.338 6.192 7.565 -0.6705 2.2128 0.3414 81DOPC C25 1988 8.557 6.160 7.530 -0.6402 -0.2103 0.5918 81DOPC H5R 1989 8.538 6.051 7.535 -0.0142 -0.4047 -0.7799 81DOPC H5S 1990 8.641 6.170 7.601 0.7819 -0.3243 -1.0117 81DOPC C26 1991 8.589 6.177 7.372 0.6890 0.1008 -0.8730 81DOPC H6R 1992 8.509 6.125 7.315 1.0179 -1.3110 -0.1068 81DOPC H6S 1993 8.679 6.113 7.365 1.6630 1.2229 0.6975 81DOPC C27 1994 8.615 6.321 7.331 -0.9246 -0.0089 0.2549 81DOPC H7R 1995 8.676 6.369 7.410 0.7262 -1.2355 -0.2274 81DOPC H7S 1996 8.513 6.365 7.332 -1.4621 -1.2137 0.8910 81DOPC C28 1997 8.670 6.347 7.189 0.8465 0.5341 0.1740 81DOPC H8R 1998 8.592 6.406 7.136 2.2244 2.4022 0.0896 81DOPC H8S 1999 8.671 6.257 7.125 1.4967 1.9638 -1.9420 81DOPC C29 2000 8.806 6.416 7.197 0.3276 -0.3641 0.1525 81DOPC H9R 2001 8.816 6.499 7.268 1.8526 -0.5063 0.1394 81DOPC C210 2002 8.915 6.380 7.120 -0.5222 0.1038 -0.2588 81DOPC H10R 2003 9.014 6.424 7.142 -0.4262 0.2706 -0.9936 81DOPC C211 2004 8.917 6.265 7.017 0.4669 -0.5834 -1.0225 81DOPC H11R 2005 8.864 6.174 7.053 -0.2301 -0.2253 -1.1365 81DOPC H11S 2006 9.022 6.232 7.004 1.3145 0.4718 2.1783 81DOPC C212 2007 8.858 6.317 6.890 0.5532 0.4427 0.0031 81DOPC H12R 2008 8.750 6.339 6.902 0.5272 0.1024 0.3873 81DOPC H12S 2009 8.880 6.253 6.802 0.7426 0.5172 -0.0057 81DOPC C213 2010 8.914 6.458 6.846 -0.3081 0.5903 -0.3251 81DOPC H13R 2011 9.024 6.459 6.858 -0.5649 -0.4494 3.0612 81DOPC H13S 2012 8.881 6.547 6.903 0.4305 0.8657 -0.3144 81DOPC C214 2013 8.871 6.480 6.694 -0.3168 0.2748 0.2506 81DOPC H14R 2014 8.764 6.462 6.671 -0.0428 0.8840 -1.6138 81DOPC H14S 2015 8.924 6.401 6.636 0.6522 0.8620 0.3048 81DOPC C215 2016 8.905 6.614 6.640 -0.2406 -0.1311 0.3463 81DOPC H15R 2017 8.903 6.605 6.530 2.9880 1.8108 -0.0260 81DOPC H15S 2018 9.012 6.630 6.667 -0.4758 2.3425 0.0792 81DOPC C216 2019 8.797 6.713 6.683 -0.0169 -0.2652 0.1934 81DOPC H16R 2020 8.789 6.729 6.793 -0.5080 -3.4246 0.7358 81DOPC H16S 2021 8.697 6.675 6.652 0.2037 -2.1521 1.6212 81DOPC C217 2022 8.823 6.855 6.626 -0.3103 -0.1149 0.3859 81DOPC H17R 2023 8.810 6.847 6.516 0.7942 -1.0965 0.3102 81DOPC H17S 2024 8.926 6.891 6.650 -0.2414 -1.6482 2.7204 81DOPC C218 2025 8.725 6.959 6.672 -0.3354 -0.1408 -0.4626 81DOPC H18R 2026 8.725 6.970 6.783 0.6730 -1.1298 -0.3465 81DOPC H18S 2027 8.619 6.928 6.656 -0.7788 0.3197 1.3447 81DOPC H18T 2028 8.732 7.060 6.626 -0.4402 0.4873 0.8338 81DOPC C33 2029 8.555 6.708 7.732 -0.3116 0.5692 0.3703 81DOPC H3X 2030 8.616 6.614 7.732 -4.0515 -2.1138 2.0212 81DOPC H3Y 2031 8.606 6.795 7.686 -0.5174 1.0203 0.9886 81DOPC C34 2032 8.432 6.677 7.652 -0.2604 -0.7429 -0.1377 81DOPC H4X 2033 8.367 6.767 7.657 0.0114 -0.4551 -1.3781 81DOPC H4Y 2034 8.364 6.600 7.695 1.2874 -1.3349 1.3599 81DOPC C35 2035 8.459 6.637 7.502 0.4672 -0.5169 0.0314 81DOPC H5X 2036 8.511 6.539 7.511 -0.3641 -0.8523 1.4525 81DOPC H5Y 2037 8.528 6.710 7.454 -1.2892 1.1541 -0.0453 81DOPC C36 2038 8.328 6.601 7.433 0.8599 -1.3757 -0.4605 81DOPC H6X 2039 8.349 6.540 7.342 0.9389 0.3330 -1.6209 81DOPC H6Y 2040 8.280 6.534 7.507 0.9566 0.2949 1.1645 81DOPC C37 2041 8.232 6.715 7.386 0.4985 -0.7547 -0.1713 81DOPC H7X 2042 8.192 6.773 7.472 0.4915 -1.1782 0.1147 81DOPC H7Y 2043 8.282 6.785 7.316 1.5115 -2.0025 -0.7303 81DOPC C38 2044 8.107 6.654 7.313 0.3963 0.5153 0.4117 81DOPC H8X 2045 8.082 6.567 7.377 2.9838 0.6510 1.7727 81DOPC H8Y 2046 8.138 6.602 7.220 -1.4459 -1.2667 0.7145 81DOPC C39 2047 7.991 6.747 7.292 0.1895 -0.2291 0.4180 81DOPC H9X 2048 7.951 6.790 7.385 -1.7725 -0.3769 -0.3023 81DOPC C310 2049 7.938 6.795 7.176 0.3014 0.2673 -0.3034 81DOPC H10X 2050 7.854 6.864 7.191 -0.0852 -0.5869 1.8215 81DOPC C311 2051 7.977 6.747 7.033 -0.0932 -0.1444 0.1895 81DOPC H11X 2052 8.088 6.741 7.033 -0.1413 -1.2036 0.1292 81DOPC H11Y 2053 7.958 6.820 6.951 0.3231 1.0175 1.0901 81DOPC C312 2054 7.923 6.604 7.003 0.2683 0.2011 0.5242 81DOPC H12X 2055 7.812 6.609 7.012 0.2148 0.2366 -0.0904 81DOPC H12Y 2056 7.968 6.527 7.069 -0.5432 0.1076 0.9826 81DOPC C313 2057 7.959 6.568 6.860 -0.4362 0.5742 0.3728 81DOPC H13X 2058 7.889 6.614 6.787 -0.5364 -0.4026 -0.1707 81DOPC H13Y 2059 8.057 6.612 6.832 -1.4325 3.0924 0.5598 81DOPC C314 2060 7.974 6.420 6.836 -0.1695 0.7836 1.1643 81DOPC H14X 2061 8.062 6.368 6.879 0.5518 0.7142 -0.3522 81DOPC H14Y 2062 7.890 6.370 6.889 -2.6143 1.1163 -2.0632 81DOPC C315 2063 7.944 6.379 6.688 -0.3689 -0.0002 0.5722 81DOPC H15X 2064 8.030 6.420 6.632 -0.1546 -0.6125 0.4524 81DOPC H15Y 2065 7.850 6.420 6.644 -0.1233 0.2752 0.3065 81DOPC C316 2066 7.947 6.232 6.653 0.8030 -0.7463 -0.4896 81DOPC H16X 2067 8.023 6.186 6.721 1.8465 1.7725 0.1910 81DOPC H16Y 2068 7.843 6.202 6.678 0.0433 1.0320 -1.3634 81DOPC C317 2069 7.962 6.196 6.506 0.1610 -1.6379 0.7150 81DOPC H17X 2070 8.061 6.238 6.479 -0.5413 -0.6403 -0.3661 81DOPC H17Y 2071 7.964 6.086 6.492 2.0181 -1.3747 -1.6823 81DOPC C318 2072 7.855 6.255 6.407 -0.0447 0.6687 0.2543 81DOPC H18X 2073 7.756 6.262 6.456 1.5057 1.5220 3.5671 81DOPC H18Y 2074 7.891 6.356 6.380 1.3386 0.1348 0.0132 81DOPC H18Z 2075 7.847 6.189 6.318 -0.5599 -2.3452 2.3752 82DOPC N 2076 5.913 5.605 9.137 -0.1042 0.5456 -0.7102 82DOPC C12 2077 5.868 5.692 9.028 0.6410 -0.9481 -0.2103 82DOPC H12A 2078 5.923 5.784 9.013 0.2862 -0.5268 0.9202 82DOPC H12B 2079 5.771 5.732 9.053 0.9899 -0.7014 0.8496 82DOPC C13 2080 6.035 5.531 9.092 -0.5481 -0.5513 1.0313 82DOPC H13A 2081 6.075 5.486 9.181 -0.0755 1.5224 1.9094 82DOPC H13B 2082 6.013 5.454 9.019 -0.6632 1.3998 -1.1139 82DOPC H13C 2083 6.106 5.596 9.043 -1.7922 -0.4442 -0.7186 82DOPC C14 2084 5.806 5.503 9.182 -0.6332 0.6911 -0.0281 82DOPC H14A 2085 5.717 5.556 9.213 -1.2180 -0.4475 0.2843 82DOPC H14B 2086 5.773 5.436 9.104 -0.3196 -0.9304 1.1894 82DOPC H14C 2087 5.841 5.445 9.266 0.6090 -1.4721 -1.9258 82DOPC C15 2088 5.945 5.693 9.256 -0.0163 -0.3623 -0.2618 82DOPC H15A 2089 5.858 5.734 9.305 -0.5217 -0.4385 -1.0713 82DOPC H15B 2090 6.002 5.781 9.230 -1.9144 0.3260 -2.4158 82DOPC H15C 2091 5.995 5.635 9.332 0.4881 1.4552 0.8569 82DOPC C11 2092 5.867 5.638 8.879 -0.5479 -0.0622 0.2390 82DOPC H11A 2093 5.844 5.723 8.812 1.0492 -1.1878 -1.8453 82DOPC H11B 2094 5.969 5.600 8.855 -1.2760 -0.8183 -1.9003 82DOPC P 2095 5.615 5.579 8.867 -0.0271 0.5500 -0.0314 82DOPC O13 2096 5.593 5.662 8.982 0.8310 0.2878 0.2470 82DOPC O14 2097 5.535 5.454 8.851 0.4121 0.3365 0.7086 82DOPC O12 2098 5.769 5.541 8.859 0.5292 0.5215 0.1782 82DOPC O11 2099 5.595 5.674 8.742 -0.2010 0.8627 0.3423 82DOPC C1 2100 5.668 5.651 8.623 -0.5144 -0.5940 -0.0216 82DOPC HA 2101 5.753 5.580 8.628 0.1268 0.1264 -0.4338 82DOPC HB 2102 5.711 5.750 8.594 -2.5295 0.7889 1.4467 82DOPC C2 2103 5.569 5.616 8.505 0.8561 0.4810 -0.1094 82DOPC HS 2104 5.537 5.511 8.525 0.0198 0.3397 -2.0186 82DOPC O21 2105 5.647 5.629 8.386 0.3600 -0.2357 0.0764 82DOPC C21 2106 5.712 5.519 8.349 -0.1195 -0.2527 -0.2475 82DOPC O22 2107 5.719 5.416 8.416 -0.3067 -0.4975 0.0154 82DOPC C22 2108 5.772 5.522 8.213 -0.2123 -0.6799 -0.2547 82DOPC H2R 2109 5.841 5.609 8.220 -0.2494 -0.6604 -0.1358 82DOPC H2S 2110 5.699 5.529 8.129 0.0833 -0.3278 -0.4911 82DOPC C3 2111 5.451 5.711 8.518 -0.0354 0.2844 -0.6531 82DOPC HX 2112 5.485 5.816 8.524 1.6474 -0.1932 -1.3600 82DOPC HY 2113 5.393 5.664 8.600 -0.5747 2.8102 0.5117 82DOPC O31 2114 5.374 5.696 8.401 0.0786 0.1237 0.4525 82DOPC C31 2115 5.285 5.787 8.375 0.2470 -0.4680 0.0952 82DOPC O32 2116 5.257 5.887 8.439 0.0515 -0.2319 0.0004 82DOPC C32 2117 5.211 5.751 8.243 0.4275 0.4541 -0.3022 82DOPC H2X 2118 5.289 5.717 8.171 2.3989 1.9670 1.0181 82DOPC H2Y 2119 5.143 5.667 8.270 1.2739 -1.2882 -3.1467 82DOPC C23 2120 5.877 5.415 8.181 -0.7805 0.5739 0.3633 82DOPC H3R 2121 5.844 5.318 8.224 -0.0101 0.7648 1.4260 82DOPC H3S 2122 5.975 5.439 8.227 -0.2177 0.5906 -0.8262 82DOPC C24 2123 5.900 5.395 8.032 0.0052 0.4360 0.6894 82DOPC H4R 2124 5.962 5.476 7.986 0.6870 -0.4532 0.0123 82DOPC H4S 2125 5.804 5.400 7.977 -1.7097 0.7306 3.5239 82DOPC C25 2126 5.966 5.261 7.982 -1.0571 -0.2013 0.0842 82DOPC H5R 2127 5.977 5.206 8.078 0.0030 -0.1103 0.0268 82DOPC H5S 2128 6.064 5.288 7.938 -0.9151 -1.0682 -0.1432 82DOPC C26 2129 5.889 5.179 7.875 -0.3649 -0.0807 -0.0705 82DOPC H6R 2130 5.881 5.244 7.785 1.2014 2.1280 1.2902 82DOPC H6S 2131 5.785 5.161 7.911 -0.6647 -0.6385 -1.1557 82DOPC C27 2132 5.953 5.048 7.836 -0.9097 -0.5157 -0.0705 82DOPC H7R 2133 5.968 4.983 7.925 3.6987 -0.7751 -0.8099 82DOPC H7S 2134 6.056 5.081 7.813 -0.0152 -1.8907 1.7097 82DOPC C28 2135 5.882 4.978 7.722 -0.4704 -0.1511 -0.2834 82DOPC H8R 2136 5.855 5.056 7.647 1.4569 0.8497 0.0048 82DOPC H8S 2137 5.789 4.934 7.764 0.4578 -0.3894 1.6047 82DOPC C29 2138 5.974 4.864 7.672 -0.7963 0.1244 0.1564 82DOPC H9R 2139 6.019 4.803 7.751 -1.1938 0.4104 0.6092 82DOPC C210 2140 6.021 4.833 7.542 -0.0302 -0.9378 -0.7273 82DOPC H10R 2141 6.094 4.751 7.534 1.9176 0.8089 -1.7066 82DOPC C211 2142 5.975 4.894 7.410 0.3129 -0.0344 0.3475 82DOPC H11R 2143 6.063 4.938 7.359 0.3679 0.5517 0.9445 82DOPC H11S 2144 5.919 4.986 7.435 0.8673 0.3831 0.0601 82DOPC C212 2145 5.895 4.808 7.312 -0.2917 -0.4298 0.4282 82DOPC H12R 2146 5.956 4.730 7.262 0.2521 0.2933 -0.0651 82DOPC H12S 2147 5.872 4.876 7.227 -0.2122 -0.7259 0.1679 82DOPC C213 2148 5.765 4.752 7.364 0.4863 0.6694 -0.3760 82DOPC H13R 2149 5.711 4.836 7.411 1.2000 2.4697 -2.5792 82DOPC H13S 2150 5.792 4.683 7.447 -0.0833 2.7305 1.6095 82DOPC C214 2151 5.668 4.694 7.260 -0.3635 0.8223 0.0307 82DOPC H14R 2152 5.700 4.594 7.224 0.9779 1.7014 -1.3275 82DOPC H14S 2153 5.683 4.763 7.174 1.1465 0.2395 -0.2070 82DOPC C215 2154 5.528 4.689 7.307 1.0365 0.0330 0.4443 82DOPC H15R 2155 5.477 4.787 7.298 -1.7062 -1.3096 0.2031 82DOPC H15S 2156 5.535 4.652 7.412 -0.0997 0.6192 0.7466 82DOPC C216 2157 5.448 4.605 7.210 0.1993 0.0431 -0.6614 82DOPC H16R 2158 5.484 4.500 7.217 -0.2264 -0.0076 1.1681 82DOPC H16S 2159 5.458 4.656 7.112 0.8234 -0.4352 -0.8546 82DOPC C217 2160 5.302 4.584 7.260 -0.2336 0.3340 -0.4851 82DOPC H17R 2161 5.252 4.683 7.260 -0.6695 0.1268 0.5202 82DOPC H17S 2162 5.299 4.562 7.369 -3.8343 0.8461 -0.3547 82DOPC C218 2163 5.247 4.476 7.173 0.8497 0.3222 0.5489 82DOPC H18R 2164 5.284 4.372 7.187 -0.4463 -0.2800 -0.2127 82DOPC H18S 2165 5.268 4.487 7.064 0.8341 -1.0480 0.3806 82DOPC H18T 2166 5.137 4.472 7.190 0.9471 0.6364 1.2543 82DOPC C33 2167 5.143 5.869 8.176 0.4103 0.2625 -0.2235 82DOPC H3X 2168 5.205 5.960 8.176 1.4025 -0.3569 -2.1566 82DOPC H3Y 2169 5.063 5.894 8.248 1.2307 -0.0358 0.8090 82DOPC C34 2170 5.102 5.844 8.030 0.3084 -0.0070 -0.7641 82DOPC H4X 2171 5.034 5.927 8.001 -1.2085 -1.0638 -0.3839 82DOPC H4Y 2172 5.061 5.742 8.016 0.4959 -0.1627 -0.2083 82DOPC C35 2173 5.221 5.852 7.931 -0.6024 0.0595 0.1404 82DOPC H5X 2174 5.282 5.761 7.948 0.1230 0.6572 0.8304 82DOPC H5Y 2175 5.297 5.932 7.940 -1.6302 0.9203 1.6498 82DOPC C36 2176 5.172 5.829 7.788 -0.3029 0.1284 -1.1149 82DOPC H6X 2177 5.065 5.798 7.786 0.3710 -2.2946 -2.4601 82DOPC H6Y 2178 5.175 5.919 7.723 0.7914 -0.2013 -1.5306 82DOPC C37 2179 5.255 5.726 7.715 0.1383 0.2298 -0.2450 82DOPC H7X 2180 5.362 5.754 7.719 0.1597 1.3985 -4.2264 82DOPC H7Y 2181 5.246 5.627 7.765 -0.8128 0.0681 -0.7082 82DOPC C38 2182 5.213 5.714 7.567 -0.1175 0.0981 0.4260 82DOPC H8X 2183 5.109 5.677 7.575 -0.6945 1.6514 0.3398 82DOPC H8Y 2184 5.265 5.625 7.523 -0.8591 -0.4224 0.5856 82DOPC C39 2185 5.227 5.840 7.488 -0.1198 0.5437 -0.0068 82DOPC H9X 2186 5.313 5.901 7.521 0.9585 -1.0525 0.2095 82DOPC C310 2187 5.142 5.884 7.396 -0.8322 0.4199 1.2236 82DOPC H10X 2188 5.157 5.982 7.349 0.6241 -1.1554 -1.8322 82DOPC C311 2189 5.008 5.821 7.366 -0.3729 -0.3024 0.0930 82DOPC H11X 2190 4.934 5.900 7.344 0.4032 -0.3330 -3.1419 82DOPC H11Y 2191 4.968 5.757 7.447 -1.9422 -2.6455 -2.3475 82DOPC C312 2192 5.024 5.729 7.245 0.9424 0.5855 -0.2870 82DOPC H12X 2193 5.091 5.648 7.281 -0.5247 -1.4160 -1.8741 82DOPC H12Y 2194 5.073 5.779 7.159 2.5455 -1.7824 -0.8221 82DOPC C313 2195 4.888 5.679 7.204 0.1127 -0.1849 0.2663 82DOPC H13X 2196 4.851 5.622 7.292 2.5609 -0.3680 1.2440 82DOPC H13Y 2197 4.817 5.764 7.192 1.1348 0.4840 -1.4443 82DOPC C314 2198 4.892 5.581 7.086 -0.1225 -0.3659 0.2141 82DOPC H14X 2199 4.917 5.634 6.992 -0.7233 -0.7490 -0.1700 82DOPC H14Y 2200 4.967 5.503 7.110 1.1693 0.6555 -0.3724 82DOPC C315 2201 4.771 5.496 7.061 -0.2379 0.5857 -1.1996 82DOPC H15X 2202 4.799 5.421 6.985 -0.4389 -0.1906 -0.5212 82DOPC H15Y 2203 4.684 5.547 7.015 -0.3194 0.9051 -0.7062 82DOPC C316 2204 4.723 5.414 7.187 -0.3404 0.3298 -0.2159 82DOPC H16X 2205 4.813 5.399 7.251 -1.1601 2.1554 1.4696 82DOPC H16Y 2206 4.649 5.480 7.237 -0.5736 1.0326 -1.4364 82DOPC C317 2207 4.660 5.278 7.154 -0.2741 0.5818 0.4739 82DOPC H17X 2208 4.596 5.238 7.235 0.0269 -1.0449 -0.0483 82DOPC H17Y 2209 4.599 5.301 7.064 1.2364 0.6843 -0.5713 82DOPC C318 2210 4.773 5.173 7.125 -0.6478 -0.4646 0.2477 82DOPC H18X 2211 4.843 5.220 7.053 0.0031 0.2321 1.3028 82DOPC H18Y 2212 4.817 5.152 7.225 -0.6315 0.5452 0.4687 82DOPC H18Z 2213 4.729 5.083 7.077 0.8632 -1.6336 0.9724 83DOPC N 2214 7.998 7.418 8.788 0.1058 0.0056 0.0096 83DOPC C12 2215 8.071 7.493 8.678 0.0489 -0.0217 -0.0822 83DOPC H12A 2216 8.136 7.429 8.619 -0.0155 -0.6556 0.5144 83DOPC H12B 2217 8.139 7.556 8.733 1.6561 -4.0937 3.1865 83DOPC C13 2218 7.936 7.516 8.887 0.2071 0.9865 -0.5566 83DOPC H13A 2219 7.870 7.581 8.831 -2.1589 -1.5110 -0.9149 83DOPC H13B 2220 7.871 7.454 8.947 1.5625 -1.1694 -1.2306 83DOPC H13C 2221 8.012 7.565 8.946 -1.0528 -0.4476 2.4895 83DOPC C14 2222 8.087 7.333 8.874 -0.1857 0.6380 0.1058 83DOPC H14A 2223 8.161 7.397 8.918 -0.0972 -0.3630 1.4684 83DOPC H14B 2224 8.028 7.285 8.951 -0.7107 -3.1316 -2.3776 83DOPC H14C 2225 8.133 7.253 8.818 -1.2205 2.1809 -3.2237 83DOPC C15 2226 7.884 7.336 8.731 -0.7754 -0.0226 0.5574 83DOPC H15A 2227 7.830 7.408 8.672 1.1162 2.5302 1.7334 83DOPC H15B 2228 7.824 7.302 8.813 0.0882 -0.4031 1.0490 83DOPC H15C 2229 7.916 7.251 8.672 1.6282 0.1012 1.5401 83DOPC C11 2230 7.988 7.581 8.578 0.4553 0.9509 0.0287 83DOPC H11A 2231 8.047 7.608 8.488 1.0121 -4.4789 -1.5616 83DOPC H11B 2232 7.909 7.518 8.533 0.4197 0.0823 1.2384 83DOPC P 2233 8.009 7.818 8.672 0.1512 0.0885 0.4061 83DOPC O13 2234 8.146 7.775 8.706 0.1893 0.3245 0.4417 83DOPC O14 2235 7.937 7.890 8.780 -0.2895 0.0863 0.0330 83DOPC O12 2236 7.926 7.691 8.644 0.4278 -0.3432 0.2371 83DOPC O11 2237 8.010 7.897 8.529 -0.6728 -0.3390 -0.3700 83DOPC C1 2238 7.885 7.920 8.466 -0.1214 0.0549 -0.1860 83DOPC HA 2239 7.815 7.990 8.517 -0.1664 -0.7977 0.9601 83DOPC HB 2240 7.824 7.828 8.456 -1.0382 0.7363 -1.1659 83DOPC C2 2241 7.907 7.964 8.325 0.2264 0.4777 -0.1276 83DOPC HS 2242 7.808 7.968 8.274 0.2689 0.3279 -0.2214 83DOPC O21 2243 7.997 7.872 8.257 -0.1669 0.1472 -0.3247 83DOPC C21 2244 7.951 7.745 8.232 -0.2081 0.5440 -0.4005 83DOPC O22 2245 7.833 7.713 8.236 -0.2551 -0.5164 -0.2351 83DOPC C22 2246 8.062 7.644 8.190 -0.0496 -0.0136 -0.0524 83DOPC H2R 2247 8.050 7.569 8.272 0.9460 0.3297 0.4150 83DOPC H2S 2248 8.160 7.690 8.214 0.2438 -0.6913 0.0705 83DOPC C3 2249 7.978 8.100 8.310 0.4876 0.2218 0.6424 83DOPC HX 2250 8.071 8.095 8.371 0.6782 0.9842 0.4292 83DOPC HY 2251 7.907 8.182 8.336 -0.2077 -0.3001 0.4084 83DOPC O31 2252 8.002 8.131 8.171 0.1186 -0.4430 -0.1316 83DOPC C31 2253 8.127 8.118 8.126 0.1877 0.6222 -0.3225 83DOPC O32 2254 8.219 8.070 8.189 -0.1057 -0.4070 0.1513 83DOPC C32 2255 8.134 8.164 7.987 0.3962 -0.4756 0.0689 83DOPC H2X 2256 8.145 8.070 7.928 -1.3732 -1.8008 1.7222 83DOPC H2Y 2257 8.037 8.206 7.952 -0.8889 -2.3716 1.1671 83DOPC C23 2258 8.056 7.584 8.049 0.3197 0.7429 0.3696 83DOPC H3R 2259 8.150 7.527 8.033 -0.1503 0.1827 -0.4690 83DOPC H3S 2260 8.065 7.669 7.979 1.7955 -0.5808 -1.1440 83DOPC C24 2261 7.926 7.501 8.005 -0.2887 0.3200 0.3355 83DOPC H4R 2262 7.833 7.551 8.038 0.2760 -0.0243 2.6247 83DOPC H4S 2263 7.929 7.397 8.043 0.3078 0.9284 2.0534 83DOPC C25 2264 7.927 7.482 7.855 -0.0856 -0.5337 -0.6394 83DOPC H5R 2265 8.028 7.443 7.830 -0.3250 -1.7318 0.1765 83DOPC H5S 2266 7.928 7.586 7.816 1.1296 0.0809 0.9092 83DOPC C26 2267 7.814 7.399 7.799 0.0894 1.5025 0.2403 83DOPC H6R 2268 7.717 7.454 7.801 -1.1165 -0.5104 0.3787 83DOPC H6S 2269 7.805 7.308 7.861 1.4512 1.0826 -0.1455 83DOPC C27 2270 7.823 7.352 7.651 0.0019 0.6613 0.2270 83DOPC H7R 2271 7.732 7.291 7.636 -0.1010 -0.1600 3.4482 83DOPC H7S 2272 7.914 7.288 7.643 -0.2652 0.3312 -0.1655 83DOPC C28 2273 7.843 7.459 7.537 -0.0568 -0.1469 0.7500 83DOPC H8R 2274 7.947 7.496 7.545 0.2943 -0.2292 -2.2268 83DOPC H8S 2275 7.771 7.540 7.563 0.3490 0.8662 -1.0491 83DOPC C29 2276 7.819 7.406 7.398 -0.2092 -0.3291 -0.5183 83DOPC H9R 2277 7.898 7.341 7.357 1.5937 0.7737 1.0448 83DOPC C210 2278 7.721 7.445 7.320 -0.0341 0.8418 0.4135 83DOPC H10R 2279 7.714 7.392 7.223 1.1007 -1.7666 1.6714 83DOPC C211 2280 7.598 7.523 7.339 -0.2395 -0.0383 -0.0615 83DOPC H11R 2281 7.628 7.625 7.370 2.0617 -1.2690 2.0339 83DOPC H11S 2282 7.532 7.485 7.420 0.7791 -1.5875 0.0675 83DOPC C212 2283 7.529 7.550 7.200 -0.4201 0.4286 0.2432 83DOPC H12R 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H7Y 2319 8.028 8.315 7.543 0.5327 -0.8475 -1.1840 83DOPC C38 2320 8.080 8.479 7.406 -0.1427 -0.8230 0.2662 83DOPC H8X 2321 8.163 8.552 7.401 2.4164 -3.4915 1.0378 83DOPC H8Y 2322 7.984 8.531 7.424 -0.6570 -0.4749 -2.9191 83DOPC C39 2323 8.068 8.384 7.290 1.2052 -0.2052 -0.2031 83DOPC H9X 2324 8.121 8.290 7.309 0.6705 -0.5581 -0.4140 83DOPC C310 2325 8.001 8.412 7.179 -0.5311 0.4120 0.7230 83DOPC H10X 2326 7.995 8.333 7.103 1.7765 -0.1414 1.0451 83DOPC C311 2327 7.936 8.537 7.156 -0.6679 -1.1961 -0.5030 83DOPC H11X 2328 8.002 8.624 7.172 -1.3136 -1.0583 1.7598 83DOPC H11Y 2329 7.847 8.552 7.221 -1.2097 1.1545 -1.6551 83DOPC C312 2330 7.890 8.562 7.013 -0.1615 0.1274 0.4409 83DOPC H12X 2331 7.976 8.553 6.944 -0.9381 -4.7566 -0.2186 83DOPC H12Y 2332 7.846 8.664 7.007 0.9461 0.5689 -0.5023 83DOPC C313 2333 7.773 8.465 6.974 0.2885 -0.3173 0.3214 83DOPC H13X 2334 7.812 8.361 6.987 -2.0845 -1.6339 -2.2070 83DOPC H13Y 2335 7.689 8.487 7.044 -0.5613 0.3525 -0.8780 83DOPC C314 2336 7.732 8.479 6.827 -0.2606 0.6962 -0.2761 83DOPC H14X 2337 7.691 8.582 6.827 -0.9642 0.4571 1.4684 83DOPC H14Y 2338 7.812 8.466 6.750 2.0630 1.4571 1.8489 83DOPC C315 2339 7.617 8.388 6.788 -0.4354 -0.1841 0.5557 83DOPC H15X 2340 7.539 8.401 6.867 0.1574 -0.3969 1.1895 83DOPC H15Y 2341 7.656 8.284 6.798 0.3794 0.1428 0.9110 83DOPC C316 2342 7.556 8.431 6.655 -0.1009 0.3778 0.1341 83DOPC H16X 2343 7.568 8.541 6.644 -0.9047 0.4660 0.0634 83DOPC H16Y 2344 7.624 8.391 6.577 0.6252 -0.0575 0.9756 83DOPC C317 2345 7.409 8.377 6.630 -0.4152 0.1262 0.5144 83DOPC H17X 2346 7.352 8.376 6.725 0.8738 2.4762 1.3836 83DOPC H17Y 2347 7.359 8.452 6.566 1.2637 1.0327 0.1961 83DOPC C318 2348 7.403 8.241 6.555 -0.3210 0.3038 -0.8381 83DOPC H18X 2349 7.465 8.174 6.618 -1.3846 -1.2858 -1.4075 83DOPC H18Y 2350 7.297 8.208 6.550 -0.9812 2.2475 -0.6299 83DOPC H18Z 2351 7.451 8.232 6.455 1.1606 -3.5890 0.0310 84DOPC N 2352 4.289 4.502 9.225 -0.8742 0.6401 0.4186 84DOPC C12 2353 4.154 4.573 9.205 0.9256 0.1176 -0.3969 84DOPC H12A 2354 4.083 4.494 9.185 2.2391 -0.9855 -0.8592 84DOPC H12B 2355 4.145 4.626 9.111 -1.1516 -1.9330 -1.4685 84DOPC C13 2356 4.397 4.604 9.242 0.3425 -0.6791 -0.3180 84DOPC H13A 2357 4.405 4.671 9.158 -0.9858 0.4935 0.4568 84DOPC H13B 2358 4.384 4.664 9.331 -1.4775 0.8606 -1.5380 84DOPC H13C 2359 4.489 4.553 9.268 0.3932 0.5712 2.2675 84DOPC C14 2360 4.330 4.427 9.109 -0.2277 0.7744 0.2849 84DOPC H14A 2361 4.346 4.500 9.030 -2.2524 -1.1127 -2.0370 84DOPC H14B 2362 4.423 4.375 9.125 -0.1825 0.5303 -0.6836 84DOPC H14C 2363 4.263 4.345 9.089 1.2117 -0.2438 -0.5310 84DOPC C15 2364 4.275 4.410 9.342 -0.2400 -0.0064 -0.2906 84DOPC H15A 2365 4.232 4.476 9.416 -1.3039 -1.2812 0.2674 84DOPC H15B 2366 4.370 4.381 9.386 0.6654 1.9408 -0.8585 84DOPC H15C 2367 4.211 4.324 9.330 -1.1991 -0.0880 3.7826 84DOPC C11 2368 4.093 4.671 9.311 0.4343 0.3459 0.6276 84DOPC H11A 2369 4.168 4.748 9.340 -0.4137 1.9228 -1.1692 84DOPC H11B 2370 4.011 4.717 9.253 1.9999 -1.3009 -3.2661 84DOPC P 2371 3.917 4.505 9.428 0.4768 0.2871 -0.2438 84DOPC O13 2372 3.790 4.591 9.425 0.0532 0.0380 0.8887 84DOPC O14 2373 3.937 4.415 9.544 0.1344 0.3670 -0.0596 84DOPC O12 2374 4.048 4.597 9.423 0.2326 0.4597 0.0434 84DOPC O11 2375 3.919 4.426 9.294 -0.0302 0.0928 -0.8810 84DOPC C1 2376 3.810 4.372 9.227 1.0464 -0.2528 -0.1258 84DOPC HA 2377 3.711 4.383 9.276 0.6390 -1.9845 -0.4684 84DOPC HB 2378 3.824 4.262 9.217 -1.0312 -0.5468 -0.2926 84DOPC C2 2379 3.797 4.428 9.081 -0.2290 -0.0202 0.3886 84DOPC HS 2380 3.737 4.358 9.019 -1.5119 1.9698 -0.7448 84DOPC O21 2381 3.932 4.455 9.023 0.5016 0.5526 -1.0116 84DOPC C21 2382 3.986 4.353 8.966 -0.1752 0.7157 -0.7051 84DOPC O22 2383 3.955 4.234 8.983 0.0931 -0.3005 0.3371 84DOPC C22 2384 4.098 4.406 8.873 0.2810 -0.2080 0.3748 84DOPC H2R 2385 4.184 4.346 8.910 -1.2939 -1.2297 2.5893 84DOPC H2S 2386 4.106 4.517 8.877 2.7799 -0.1882 -1.8567 84DOPC C3 2387 3.717 4.559 9.091 -0.1471 0.1344 0.8812 84DOPC HX 2388 3.764 4.630 9.163 2.2200 2.0066 -2.2292 84DOPC HY 2389 3.613 4.532 9.119 -0.8250 -0.5309 -1.8886 84DOPC O31 2390 3.720 4.628 8.964 0.2552 0.2076 -0.5491 84DOPC C31 2391 3.661 4.744 8.953 -0.1935 0.9044 -0.3534 84DOPC O32 2392 3.606 4.807 9.039 0.1234 0.4553 0.2303 84DOPC C32 2393 3.655 4.774 8.804 -0.0194 0.5707 0.5412 84DOPC H2X 2394 3.755 4.816 8.780 -0.3792 0.1851 -1.9319 84DOPC H2Y 2395 3.645 4.678 8.750 1.1289 1.4195 -1.2927 84DOPC C23 2396 4.080 4.368 8.720 -0.8288 0.4938 -0.3310 84DOPC H3R 2397 4.068 4.258 8.710 -1.3882 0.4775 0.5013 84DOPC H3S 2398 4.164 4.406 8.656 -0.3696 0.7300 0.4043 84DOPC C24 2399 3.956 4.433 8.653 0.5028 0.4184 -0.7840 84DOPC H4R 2400 3.886 4.471 8.731 0.3960 -2.6231 0.7323 84DOPC H4S 2401 3.893 4.345 8.628 1.1541 -0.1352 -0.5052 84DOPC C25 2402 3.982 4.522 8.532 0.1053 -0.0158 0.7510 84DOPC H5R 2403 4.041 4.461 8.461 -0.1955 -0.5256 0.9347 84DOPC H5S 2404 4.048 4.608 8.560 -0.6449 0.6306 0.5614 84DOPC C26 2405 3.865 4.589 8.469 0.4296 -0.4027 0.4982 84DOPC H6R 2406 3.811 4.650 8.544 1.8909 0.5581 0.8217 84DOPC H6S 2407 3.799 4.505 8.438 0.3661 0.2891 -1.4200 84DOPC C27 2408 3.908 4.668 8.348 -0.5135 -0.4357 -0.0102 84DOPC H7R 2409 4.011 4.705 8.363 -0.8530 -0.3751 2.6499 84DOPC H7S 2410 3.844 4.759 8.342 -0.3384 -0.2057 1.2998 84DOPC C28 2411 3.894 4.596 8.210 -0.3182 0.0164 0.2790 84DOPC H8R 2412 3.944 4.498 8.204 -0.5783 -0.0610 -0.9347 84DOPC H8S 2413 3.941 4.665 8.137 -0.1337 1.0139 1.3004 84DOPC C29 2414 3.746 4.569 8.181 -0.2441 0.5141 0.0266 84DOPC H9R 2415 3.703 4.496 8.251 0.7880 0.3231 0.4834 84DOPC C210 2416 3.682 4.610 8.073 -0.1802 -0.4969 0.2111 84DOPC H10R 2417 3.579 4.580 8.047 0.2576 -0.4065 -1.7687 84DOPC C211 2418 3.721 4.703 7.958 -0.1622 -0.4210 -0.1976 84DOPC H11R 2419 3.814 4.760 7.979 -1.6204 1.4877 1.5493 84DOPC H11S 2420 3.636 4.773 7.941 1.2084 1.5841 0.8111 84DOPC C212 2421 3.741 4.617 7.830 0.5387 -0.3856 0.5234 84DOPC H12R 2422 3.753 4.688 7.745 0.2756 -0.7686 0.1625 84DOPC H12S 2423 3.655 4.552 7.807 -0.9490 1.7494 -0.3111 84DOPC C213 2424 3.867 4.531 7.836 0.3271 -0.6517 0.0743 84DOPC H13R 2425 3.855 4.476 7.932 0.2941 -1.6325 -0.4711 84DOPC H13S 2426 3.961 4.590 7.831 0.2665 -0.6347 -2.1514 84DOPC C214 2427 3.872 4.435 7.710 0.1210 0.6487 0.1460 84DOPC H14R 2428 3.970 4.386 7.691 -0.5974 -0.5017 -0.7819 84DOPC H14S 2429 3.845 4.494 7.619 1.8279 -3.1223 -3.1159 84DOPC C215 2430 3.763 4.324 7.710 0.3422 -0.1458 -0.2507 84DOPC H15R 2431 3.664 4.370 7.691 -1.0766 -2.5013 0.9579 84DOPC H15S 2432 3.766 4.274 7.810 -2.3277 -0.6009 -0.3241 84DOPC C216 2433 3.769 4.227 7.589 -0.0999 -0.7266 -0.2591 84DOPC H16R 2434 3.860 4.164 7.577 -1.2717 -2.2101 -1.9625 84DOPC H16S 2435 3.776 4.302 7.507 2.1421 2.7844 2.8309 84DOPC C217 2436 3.642 4.139 7.571 0.9669 -0.4883 0.3997 84DOPC H17R 2437 3.567 4.191 7.508 -0.4090 0.3741 2.6040 84DOPC H17S 2438 3.584 4.119 7.664 -0.0136 -0.6796 -0.2409 84DOPC C218 2439 3.682 4.008 7.499 0.1830 -0.3093 -0.5354 84DOPC H18R 2440 3.594 3.956 7.455 0.1480 -1.6537 1.0192 84DOPC H18S 2441 3.725 3.935 7.572 -0.0986 -0.6793 -0.7351 84DOPC H18T 2442 3.758 4.014 7.418 1.8584 -0.7244 0.9428 84DOPC C33 2443 3.538 4.866 8.762 0.1150 0.8893 0.1873 84DOPC H3X 2444 3.557 4.957 8.824 -0.7652 1.8655 -0.9295 84DOPC H3Y 2445 3.444 4.831 8.811 1.2172 -0.3277 1.5162 84DOPC C34 2446 3.529 4.906 8.614 -0.3177 0.0794 0.2724 84DOPC H4X 2447 3.630 4.933 8.578 -0.6568 2.5724 0.9942 84DOPC H4Y 2448 3.468 4.996 8.593 -0.0115 0.5195 1.2068 84DOPC C35 2449 3.467 4.799 8.536 0.4769 0.7970 -0.0991 84DOPC H5X 2450 3.358 4.806 8.553 0.6507 2.4995 0.4856 84DOPC H5Y 2451 3.487 4.693 8.563 -3.3078 -0.0159 -0.0164 84DOPC C36 2452 3.496 4.811 8.378 0.1112 0.5962 0.8322 84DOPC H6X 2453 3.604 4.813 8.353 -0.3848 -0.6874 -1.8031 84DOPC H6Y 2454 3.462 4.722 8.320 1.7483 0.9336 -0.7108 84DOPC C37 2455 3.433 4.929 8.308 0.5592 0.5106 -0.4933 84DOPC H7X 2456 3.323 4.918 8.298 0.7286 -2.0966 -0.2523 84DOPC H7Y 2457 3.465 5.015 8.371 2.1864 -1.2492 1.2364 84DOPC C38 2458 3.496 4.953 8.171 -0.3821 -0.1056 0.3095 84DOPC H8X 2459 3.458 4.878 8.098 -1.0801 0.2127 0.3379 84DOPC H8Y 2460 3.606 4.936 8.170 -0.7820 -3.4891 1.4658 84DOPC C39 2461 3.478 5.101 8.137 -0.4511 0.1313 0.8320 84DOPC H9X 2462 3.524 5.163 8.216 0.4350 -0.7651 1.0356 84DOPC C310 2463 3.415 5.164 8.039 0.0743 -0.4130 0.0506 84DOPC H10X 2464 3.407 5.274 8.044 0.8614 -0.3746 0.6484 84DOPC C311 2465 3.350 5.105 7.914 -0.3793 -0.3900 -0.1301 84DOPC H11X 2466 3.254 5.147 7.876 -0.5873 -1.1912 -0.5290 84DOPC H11Y 2467 3.336 4.995 7.922 0.2695 -0.4478 0.2529 84DOPC C312 2468 3.440 5.118 7.786 -0.3135 0.0930 -0.1448 84DOPC H12X 2469 3.537 5.065 7.803 -0.4777 -0.8840 -2.0193 84DOPC H12Y 2470 3.462 5.225 7.771 1.3810 -0.5846 -3.4555 84DOPC C313 2471 3.387 5.055 7.659 -0.0753 -0.1278 0.9378 84DOPC H13X 2472 3.372 4.946 7.675 -0.4402 -0.0205 1.3262 84DOPC H13Y 2473 3.286 5.095 7.639 0.3103 0.4104 -0.0109 84DOPC C314 2474 3.486 5.086 7.547 0.4721 -0.1026 0.0567 84DOPC H14X 2475 3.470 5.192 7.520 -1.2556 -0.7051 -1.3996 84DOPC H14Y 2476 3.591 5.059 7.573 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85DOPC C13 2494 4.236 6.181 8.665 0.2549 0.3546 -0.5843 85DOPC H13A 2495 4.322 6.132 8.621 -0.4209 -1.7324 0.2595 85DOPC H13B 2496 4.150 6.209 8.606 -0.6851 -0.5840 0.2821 85DOPC H13C 2497 4.287 6.260 8.718 0.8198 -0.0160 -0.5662 85DOPC C14 2498 4.068 6.156 8.845 0.3919 -0.3649 0.6965 85DOPC H14A 2499 4.101 6.236 8.911 1.2751 -0.7546 0.7458 85DOPC H14B 2500 3.985 6.193 8.788 2.1899 -0.9147 -2.5045 85DOPC H14C 2501 4.037 6.086 8.921 0.3745 -0.8069 0.2784 85DOPC C15 2502 4.110 5.963 8.719 -0.4689 0.0159 0.6513 85DOPC H15A 2503 4.191 5.903 8.680 -0.7062 -1.3949 2.1957 85DOPC H15B 2504 4.033 5.982 8.646 0.6093 1.8562 -0.0555 85DOPC H15C 2505 4.084 5.895 8.800 -0.7815 -0.1315 0.4287 85DOPC C11 2506 4.236 5.931 8.979 0.8470 0.6339 0.0550 85DOPC H11A 2507 4.276 5.836 8.936 -1.3700 -0.6715 0.6746 85DOPC H11B 2508 4.296 5.939 9.072 1.4350 -3.4654 0.2264 85DOPC P 2509 4.036 5.779 9.048 -0.3738 -0.4088 0.4068 85DOPC O13 2510 3.892 5.793 9.072 0.5473 -0.3512 0.0369 85DOPC O14 2511 4.114 5.703 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0.2709 -0.8899 85DOPC H3X 2582 4.298 5.563 8.249 -0.5422 -0.4059 0.2788 85DOPC H3Y 2583 4.184 5.688 8.204 -0.8805 0.1709 -1.2425 85DOPC C34 2584 4.173 5.500 8.079 -0.3910 -0.3387 -0.2258 85DOPC H4X 2585 4.159 5.390 8.091 -0.7703 -0.4161 -1.2652 85DOPC H4Y 2586 4.266 5.499 8.018 -2.1534 0.1183 -3.1296 85DOPC C35 2587 4.063 5.556 7.984 1.2805 0.0776 0.2558 85DOPC H5X 2588 4.090 5.662 7.966 -2.5279 1.0493 -0.8193 85DOPC H5Y 2589 3.963 5.556 8.032 1.6250 1.3843 1.0003 85DOPC C36 2590 4.059 5.482 7.851 -0.6739 0.6023 0.5512 85DOPC H6X 2591 4.163 5.476 7.813 -0.4683 -2.0483 1.3020 85DOPC H6Y 2592 4.020 5.378 7.860 -2.3524 1.1293 -0.2161 85DOPC C37 2593 3.962 5.545 7.743 -1.0261 -0.1149 -0.3832 85DOPC H7X 2594 3.858 5.547 7.782 -1.3664 0.0552 -1.2732 85DOPC H7Y 2595 3.998 5.650 7.745 -2.6881 0.4945 2.0006 85DOPC C38 2596 3.992 5.494 7.601 -0.3288 -0.6306 -0.1381 85DOPC H8X 2597 4.099 5.513 7.580 -0.0325 1.3904 2.6421 85DOPC H8Y 2598 3.932 5.553 7.528 0.4687 -0.8469 -0.9832 85DOPC C39 2599 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86DOPC H13B 2634 3.539 5.720 9.103 1.7905 -0.2216 -0.4248 86DOPC H13C 2635 3.571 5.679 8.942 1.5755 1.5096 1.1985 86DOPC C14 2636 3.471 5.476 9.079 0.1562 0.2840 -0.0859 86DOPC H14A 2637 3.410 5.392 9.110 -1.7891 0.5451 -2.8101 86DOPC H14B 2638 3.538 5.442 9.002 -0.9329 0.6833 -1.2518 86DOPC H14C 2639 3.523 5.488 9.173 0.3744 -1.4225 0.0444 86DOPC C15 2640 3.287 5.636 9.129 0.3751 0.2097 -0.2060 86DOPC H15A 2641 3.336 5.645 9.225 2.8525 0.1103 -1.3670 86DOPC H15B 2642 3.215 5.559 9.151 0.2106 1.0863 2.6890 86DOPC H15C 2643 3.236 5.727 9.101 -1.3103 -0.6421 0.0394 86DOPC C11 2644 3.184 5.600 8.862 0.1383 0.8230 -0.4449 86DOPC H11A 2645 3.182 5.709 8.884 0.7211 0.4351 1.8300 86DOPC H11B 2646 3.188 5.574 8.754 3.4419 1.2540 -0.5263 86DOPC P 2647 3.015 5.402 8.884 0.3817 0.1940 -0.0540 86DOPC O13 2648 2.881 5.388 8.951 0.0419 -0.0009 -0.7858 86DOPC O14 2649 3.115 5.296 8.907 0.2249 -0.1634 0.5934 86DOPC O12 2650 3.076 5.537 8.937 0.6180 0.7931 0.3087 86DOPC O11 2651 2.999 5.425 8.729 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86DOPC C28 2687 2.834 6.287 7.831 -0.3750 -0.0999 0.2955 86DOPC H8R 2688 2.774 6.372 7.869 -1.7264 -0.5123 -0.8295 86DOPC H8S 2689 2.800 6.270 7.726 -1.8848 1.7177 0.4507 86DOPC C29 2690 2.978 6.323 7.827 -0.6680 -0.0841 0.5212 86DOPC H9R 2691 3.017 6.356 7.925 0.0761 0.3477 0.0943 86DOPC C210 2692 3.066 6.310 7.720 0.0352 -0.4654 0.3787 86DOPC H10R 2693 3.175 6.316 7.725 0.1882 1.7196 -2.6897 86DOPC C211 2694 3.007 6.277 7.582 -0.1458 -0.2266 -0.2359 86DOPC H11R 2695 2.905 6.321 7.576 -0.1343 -0.2398 -0.5692 86DOPC H11S 2696 3.003 6.167 7.589 0.1393 -0.1300 2.1065 86DOPC C212 2697 3.093 6.327 7.460 0.1382 0.3051 -0.1569 86DOPC H12R 2698 3.197 6.292 7.477 0.8899 2.1096 -0.7435 86DOPC H12S 2699 3.113 6.437 7.453 -0.8741 0.5234 0.2087 86DOPC C213 2700 3.043 6.267 7.325 -0.0521 0.2116 -0.4986 86DOPC H13R 2701 2.961 6.330 7.284 -0.0495 0.2844 -0.3906 86DOPC H13S 2702 3.000 6.167 7.346 -1.1837 0.6242 -0.7706 86DOPC C214 2703 3.146 6.254 7.217 -0.5139 -0.4063 -0.5076 86DOPC H14R 2704 3.232 6.200 7.260 -0.0867 1.0580 0.5277 86DOPC H14S 2705 3.172 6.361 7.203 1.2305 0.1920 5.0177 86DOPC C215 2706 3.091 6.199 7.083 -0.0464 -0.7485 -0.6009 86DOPC H15R 2707 3.004 6.263 7.058 0.5501 0.6919 0.8472 86DOPC H15S 2708 3.062 6.094 7.105 1.0854 -1.2933 -1.6047 86DOPC C216 2709 3.192 6.201 6.966 -1.3545 -0.0744 -0.0863 86DOPC H16R 2710 3.152 6.149 6.876 3.2121 -3.3850 -0.5361 86DOPC H16S 2711 3.273 6.135 7.005 2.6124 2.9624 -2.4082 86DOPC C217 2712 3.265 6.332 6.928 -0.2058 -0.2566 -0.1071 86DOPC H17R 2713 3.296 6.386 7.020 -1.5663 0.1979 0.1147 86DOPC H17S 2714 3.188 6.394 6.877 1.6642 1.9701 -0.3670 86DOPC C218 2715 3.385 6.314 6.833 0.4010 -0.4825 0.5651 86DOPC H18R 2716 3.459 6.244 6.876 0.1635 -0.9138 0.2770 86DOPC H18S 2717 3.433 6.413 6.817 -0.2763 -0.5455 -2.4958 86DOPC H18T 2718 3.362 6.280 6.730 -0.2491 2.2526 -0.2837 86DOPC C33 2719 3.101 5.419 7.989 -0.3974 0.1013 -0.3073 86DOPC H3X 2720 3.129 5.312 8.000 -3.5926 -0.7252 1.0946 86DOPC H3Y 2721 3.187 5.481 8.023 -2.5359 3.9246 -1.1777 86DOPC C34 2722 3.061 5.462 7.856 -1.0098 0.1927 0.5872 86DOPC H4X 2723 3.048 5.572 7.864 2.5699 0.9365 -1.4594 86DOPC H4Y 2724 2.965 5.415 7.827 0.6885 -3.0903 -0.1549 86DOPC C35 2725 3.168 5.432 7.743 -0.6373 0.2537 -0.7024 86DOPC H5X 2726 3.205 5.328 7.758 -1.0023 0.3153 0.7275 86DOPC H5Y 2727 3.253 5.503 7.749 0.5688 -1.2437 0.5022 86DOPC C36 2728 3.111 5.455 7.603 -0.4435 0.4716 0.5524 86DOPC H6X 2729 3.035 5.377 7.584 0.9780 -1.3298 1.9736 86DOPC H6Y 2730 3.058 5.553 7.606 -2.4011 -0.5562 1.9096 86DOPC C37 2731 3.231 5.461 7.502 -0.6265 0.3107 0.3182 86DOPC H7X 2732 3.313 5.526 7.540 -0.1152 0.0165 -0.2602 86DOPC H7Y 2733 3.265 5.358 7.481 -2.1915 -0.1104 -0.3542 86DOPC C38 2734 3.201 5.526 7.365 -0.6709 -0.1897 -0.3689 86DOPC H8X 2735 3.300 5.528 7.316 0.0371 0.9647 1.0297 86DOPC H8Y 2736 3.165 5.630 7.375 -1.6900 -0.6293 0.8390 86DOPC C39 2737 3.092 5.457 7.286 -0.2461 -0.2680 -0.5524 86DOPC H9X 2738 3.091 5.348 7.302 1.0641 0.2186 4.3438 86DOPC C310 2739 3.005 5.509 7.200 -0.6005 -0.5148 0.1855 86DOPC H10X 2740 2.948 5.435 7.142 -0.8433 -1.4352 1.5364 86DOPC C311 2741 2.983 5.656 7.170 -0.1475 0.7191 0.0120 86DOPC H11X 2742 2.975 5.707 7.269 -2.0184 1.2502 -0.3765 86DOPC H11Y 2743 2.880 5.683 7.139 -0.9150 -0.1223 1.7051 86DOPC C312 2744 3.080 5.732 7.071 0.1642 0.2082 0.3158 86DOPC H12X 2745 3.183 5.709 7.105 -0.1178 -0.8442 0.4911 86DOPC H12Y 2746 3.054 5.840 7.081 -1.0303 -0.0569 0.3062 86DOPC C313 2747 3.052 5.681 6.934 0.1932 -0.0720 -0.1883 86DOPC H13X 2748 3.019 5.576 6.934 -0.8147 0.2257 -1.4020 86DOPC H13Y 2749 2.971 5.745 6.892 0.4627 1.3761 1.3868 86DOPC C314 2750 3.180 5.688 6.844 -0.4963 -0.5991 -0.1617 86DOPC H14X 2751 3.263 5.644 6.904 0.8704 1.3712 -0.5225 86DOPC H14Y 2752 3.172 5.618 6.758 1.2095 0.2257 -1.0425 86DOPC C315 2753 3.221 5.833 6.802 -0.1196 0.6505 -0.1373 86DOPC H15X 2754 3.270 5.886 6.887 -1.0795 -1.5700 1.9478 86DOPC H15Y 2755 3.138 5.900 6.771 -1.1291 -1.2951 -1.8891 86DOPC C316 2756 3.323 5.831 6.684 0.2091 0.8366 0.1861 86DOPC H16X 2757 3.299 5.749 6.613 2.3163 -1.2159 1.6942 86DOPC H16Y 2758 3.320 5.929 6.632 -0.5158 -0.3161 -2.0746 86DOPC C317 2759 3.463 5.783 6.728 0.4255 -0.3931 -0.5926 86DOPC H17X 2760 3.497 5.850 6.810 1.1627 -0.8473 -0.5187 86DOPC H17Y 2761 3.464 5.679 6.765 -2.1427 -0.6898 -1.1807 86DOPC C318 2762 3.571 5.810 6.622 0.2724 0.6037 0.2868 86DOPC H18X 2763 3.585 5.910 6.577 0.0730 0.5260 0.0429 86DOPC H18Y 2764 3.670 5.779 6.660 -0.0491 1.1179 1.5710 86DOPC H18Z 2765 3.552 5.742 6.535 -0.9331 0.1907 0.8503 87DOPC N 2766 10.237 4.148 8.123 0.4670 -0.1919 0.4439 87DOPC C12 2767 10.149 4.272 8.137 0.0513 0.0800 0.6861 87DOPC H12A 2768 10.090 4.272 8.228 -0.3513 -2.7711 0.5259 87DOPC H12B 2769 10.072 4.268 8.061 0.6715 2.7370 -0.1738 87DOPC C13 2770 10.260 4.122 7.972 0.4797 -0.3737 -0.0595 87DOPC H13A 2771 10.290 4.212 7.921 -2.2225 0.9590 0.5382 87DOPC H13B 2772 10.338 4.048 7.958 2.1815 1.7183 -2.4409 87DOPC H13C 2773 10.172 4.084 7.923 1.1783 -0.1715 -1.5082 87DOPC C14 2774 10.176 4.021 8.178 -0.1396 0.1952 0.7112 87DOPC H14A 2775 10.087 3.985 8.129 0.3295 0.9467 -0.7178 87DOPC H14B 2776 10.249 3.943 8.165 -1.0478 -0.5413 -0.1090 87DOPC H14C 2777 10.145 4.029 8.282 -2.5953 -0.3091 0.0937 87DOPC C15 2778 10.375 4.184 8.184 1.1205 0.3464 -0.6182 87DOPC H15A 2779 10.412 4.274 8.137 -0.4231 1.1801 -0.2982 87DOPC H15B 2780 10.441 4.100 8.163 0.2990 -0.2800 -0.7717 87DOPC H15C 2781 10.364 4.208 8.288 4.3772 -0.4603 0.0298 87DOPC C11 2782 10.208 4.413 8.094 0.4194 -0.8457 -0.6023 87DOPC H11A 2783 10.130 4.484 8.128 0.2610 -2.4650 2.8623 87DOPC H11B 2784 10.294 4.434 8.162 0.8090 0.2896 -1.4192 87DOPC P 2785 10.168 4.467 7.829 0.2009 0.5011 -0.3262 87DOPC O13 2786 10.224 4.586 7.767 0.2452 -0.5944 -0.1371 87DOPC O14 2787 10.030 4.492 7.870 -0.0659 0.2286 0.3485 87DOPC O12 2788 10.253 4.422 7.957 0.4861 0.0892 -0.3577 87DOPC O11 2789 10.182 4.343 7.728 -0.4812 -0.4358 -0.3695 87DOPC C1 2790 10.296 4.329 7.644 -0.5034 -0.0032 0.1470 87DOPC HA 2791 10.319 4.221 7.643 -1.6117 -0.2480 -0.2324 87DOPC HB 2792 10.389 4.383 7.674 -0.7459 -0.0100 0.9379 87DOPC C2 2793 10.261 4.363 7.502 -0.2404 0.3141 0.8626 87DOPC HS 2794 10.222 4.466 7.516 -0.4630 0.0147 2.6787 87DOPC O21 2795 10.167 4.265 7.449 -0.5714 -0.8867 0.3641 87DOPC C21 2796 10.073 4.323 7.376 0.0970 0.1769 0.2055 87DOPC O22 2797 10.049 4.442 7.372 -0.1375 -0.3940 0.0150 87DOPC C22 2798 9.992 4.220 7.304 0.5288 0.0557 -0.1893 87DOPC H2R 2799 9.886 4.213 7.336 0.4476 -0.3682 -0.5344 87DOPC H2S 2800 10.030 4.119 7.332 0.2798 -0.4184 -1.5249 87DOPC C3 2801 10.380 4.380 7.398 0.3845 -0.1292 0.1791 87DOPC HX 2802 10.426 4.282 7.373 -0.7312 -0.8782 0.9699 87DOPC HY 2803 10.464 4.434 7.447 0.4955 -1.1748 1.1851 87DOPC O31 2804 10.324 4.448 7.280 -0.0952 0.3759 -0.5653 87DOPC C31 2805 10.329 4.577 7.274 0.2490 0.0180 -1.2891 87DOPC O32 2806 10.364 4.653 7.361 0.0699 0.0309 0.0857 87DOPC C32 2807 10.247 4.621 7.153 -0.3652 -0.1341 0.0145 87DOPC H2X 2808 10.321 4.648 7.075 -0.7029 -0.5603 -0.4575 87DOPC H2Y 2809 10.187 4.535 7.118 0.7657 -0.1491 -2.0351 87DOPC C23 2810 9.984 4.239 7.151 -0.8938 0.2612 0.4288 87DOPC H3R 2811 9.964 4.346 7.127 2.3902 1.1249 1.0103 87DOPC H3S 2812 9.914 4.166 7.107 0.3883 -0.5238 -0.3836 87DOPC C24 2813 10.123 4.208 7.103 -0.4948 0.4676 0.2321 87DOPC H4R 2814 10.157 4.113 7.149 -0.7310 1.2226 2.0711 87DOPC H4S 2815 10.194 4.285 7.140 1.3090 0.7549 -3.4679 87DOPC C25 2816 10.127 4.196 6.948 -0.2559 -0.4590 0.5389 87DOPC H5R 2817 10.230 4.205 6.906 -0.2184 -0.2792 0.6687 87DOPC H5S 2818 10.074 4.290 6.921 1.5675 1.2158 2.4243 87DOPC C26 2819 10.066 4.069 6.881 0.1794 0.4087 -0.0106 87DOPC H6R 2820 9.959 4.064 6.913 -0.6375 -0.8691 -2.6197 87DOPC H6S 2821 10.118 3.980 6.923 0.3873 0.7553 0.4702 87DOPC C27 2822 10.066 4.072 6.722 0.7337 -0.7430 -0.0055 87DOPC H7R 2823 10.171 4.100 6.695 0.6447 1.0637 1.3210 87DOPC H7S 2824 9.996 4.153 6.691 -0.5337 -1.1438 1.6731 87DOPC C28 2825 10.020 3.950 6.642 -0.7330 0.0361 -0.6751 87DOPC H8R 2826 10.083 3.866 6.678 -0.3207 0.6333 0.0423 87DOPC H8S 2827 10.058 3.964 6.539 1.1120 -0.1365 -0.0423 87DOPC C29 2828 9.877 3.927 6.656 0.0365 0.9782 -0.3944 87DOPC H9R 2829 9.827 3.990 6.730 1.6411 -0.7314 2.3315 87DOPC C210 2830 9.819 3.827 6.583 0.3873 -0.3651 -0.1264 87DOPC H10R 2831 9.715 3.792 6.590 -0.4245 2.0041 0.8203 87DOPC C211 2832 9.894 3.757 6.480 -0.5933 -0.5809 0.0837 87DOPC H11R 2833 9.936 3.660 6.513 -2.3578 -1.2745 0.3803 87DOPC H11S 2834 9.992 3.799 6.447 -0.9510 -0.1003 -0.3908 87DOPC C212 2835 9.813 3.752 6.346 0.5321 0.8697 -0.9565 87DOPC H12R 2836 9.724 3.687 6.356 2.2170 -1.2745 1.1679 87DOPC H12S 2837 9.872 3.706 6.264 -1.5196 -0.5100 -1.7424 87DOPC C213 2838 9.767 3.886 6.294 0.0967 -0.2765 0.3498 87DOPC H13R 2839 9.852 3.957 6.288 -0.5298 0.5789 1.3039 87DOPC H13S 2840 9.691 3.929 6.362 -1.4419 -0.0303 -1.4312 87DOPC C214 2841 9.696 3.878 6.158 -1.0722 0.1630 0.0689 87DOPC H14R 2842 9.769 3.842 6.082 -1.1816 -1.0643 0.5231 87DOPC H14S 2843 9.682 3.984 6.129 1.7198 0.3614 -0.8336 87DOPC C215 2844 9.564 3.816 6.153 0.3211 0.9180 0.4717 87DOPC H15R 2845 9.510 3.847 6.245 -0.7958 0.1535 0.0995 87DOPC H15S 2846 9.581 3.706 6.157 -0.8821 0.7386 3.6640 87DOPC C216 2847 9.476 3.839 6.032 0.0124 -0.0417 0.4193 87DOPC H16R 2848 9.525 3.776 5.954 1.5912 -0.9598 2.0797 87DOPC H16S 2849 9.480 3.947 6.005 2.1148 -0.3571 -0.7256 87DOPC C217 2850 9.329 3.795 6.057 -0.2538 -0.3730 0.3449 87DOPC H17R 2851 9.286 3.872 6.124 -0.1351 0.7035 -0.7781 87DOPC H17S 2852 9.339 3.695 6.104 -0.9107 -1.0369 -0.8745 87DOPC C218 2853 9.250 3.784 5.929 -0.3962 0.6185 0.1145 87DOPC H18R 2854 9.235 3.880 5.877 0.2369 -0.4195 -2.1104 87DOPC H18S 2855 9.152 3.732 5.932 -0.4327 0.5587 -1.2814 87DOPC H18T 2856 9.309 3.725 5.855 -1.0203 2.0445 -1.5745 87DOPC C33 2857 10.164 4.746 7.183 0.3268 -0.3229 -0.4706 87DOPC H3X 2858 10.231 4.827 7.217 -0.9286 0.2981 0.6024 87DOPC H3Y 2859 10.097 4.737 7.271 1.6303 -0.0938 0.5681 87DOPC C34 2860 10.070 4.782 7.069 -0.5160 0.8353 -0.2015 87DOPC H4X 2861 9.999 4.699 7.049 0.5522 -0.2944 0.6120 87DOPC H4Y 2862 10.121 4.798 6.972 -2.2058 -1.8896 -1.6432 87DOPC C35 2863 10.001 4.912 7.103 -0.8406 -0.2898 0.1182 87DOPC H5X 2864 10.082 4.986 7.119 0.7975 -2.3651 2.3349 87DOPC H5Y 2865 9.954 4.912 7.204 -0.5218 1.4041 0.2902 87DOPC C36 2866 9.898 4.958 6.999 0.3669 0.1708 0.8723 87DOPC H6X 2867 9.951 4.988 6.905 -1.2059 -1.6350 -0.6715 87DOPC H6Y 2868 9.842 4.870 6.962 -0.9353 2.1227 -2.1441 87DOPC C37 2869 9.805 5.067 7.054 -0.4310 -0.8293 -0.7012 87DOPC H7X 2870 9.741 5.021 7.132 0.9181 -0.3291 0.7407 87DOPC H7Y 2871 9.868 5.149 7.093 -1.0728 -0.8425 0.4010 87DOPC C38 2872 9.713 5.134 6.941 0.1429 -1.1900 -0.5349 87DOPC H8X 2873 9.650 5.056 6.893 -0.4178 -0.2606 -1.3671 87DOPC H8Y 2874 9.777 5.166 6.856 1.1538 -0.4123 0.4891 87DOPC C39 2875 9.623 5.234 7.009 -0.8917 -0.0627 -0.5967 87DOPC H9X 2876 9.559 5.188 7.085 1.8034 -0.0437 1.8933 87DOPC C310 2877 9.645 5.367 6.990 0.3475 -0.0797 0.2753 87DOPC H10X 2878 9.562 5.429 7.027 -0.6347 0.4114 -2.5132 87DOPC C311 2879 9.738 5.433 6.891 0.2571 -0.3545 -0.1597 87DOPC H11X 2880 9.843 5.401 6.908 0.6553 0.8755 -0.2330 87DOPC H11Y 2881 9.734 5.541 6.914 0.1457 -0.6724 1.4033 87DOPC C312 2882 9.701 5.409 6.741 -0.7689 -0.3272 0.2458 87DOPC H12X 2883 9.595 5.413 6.710 0.2378 0.2533 -3.8062 87DOPC H12Y 2884 9.716 5.303 6.710 -0.5478 0.6466 -3.4562 87DOPC C313 2885 9.793 5.491 6.644 0.1617 0.2500 0.0820 87DOPC H13X 2886 9.899 5.466 6.667 0.4936 0.5759 -1.0130 87DOPC H13Y 2887 9.775 5.455 6.540 -0.5129 2.0040 -0.4539 87DOPC C314 2888 9.777 5.641 6.654 0.2531 0.4982 0.0043 87DOPC H14X 2889 9.672 5.680 6.650 0.4137 0.8478 -1.5605 87DOPC H14Y 2890 9.806 5.671 6.756 -0.7611 1.2110 0.1050 87DOPC C315 2891 9.865 5.719 6.552 -0.1402 0.7343 0.5076 87DOPC H15X 2892 9.971 5.689 6.568 -0.2451 -0.7354 -1.1612 87DOPC H15Y 2893 9.862 5.829 6.568 4.5363 1.0310 0.5965 87DOPC C316 2894 9.837 5.689 6.403 -0.2038 0.3668 0.1820 87DOPC H16X 2895 9.904 5.759 6.349 0.3084 -0.2088 0.0638 87DOPC H16Y 2896 9.870 5.587 6.374 1.4386 1.0255 -0.3906 87DOPC C317 2897 9.690 5.715 6.375 0.2583 -0.1229 -0.1798 87DOPC H17X 2898 9.631 5.624 6.402 -0.1260 -0.2121 -1.2738 87DOPC H17Y 2899 9.654 5.797 6.441 -0.5172 0.6539 -1.5282 87DOPC C318 2900 9.659 5.758 6.230 -0.2665 -0.6425 0.0720 87DOPC H18X 2901 9.733 5.834 6.198 -1.2637 0.8955 1.2472 87DOPC H18Y 2902 9.670 5.671 6.162 0.0232 0.6635 -1.6380 87DOPC H18Z 2903 9.555 5.797 6.231 0.2918 0.9345 -0.3590 88DOPC N 2904 8.639 11.365 8.794 -0.0616 0.0634 0.1712 88DOPC C12 2905 8.501 11.347 8.738 0.0549 -0.0602 0.6635 88DOPC H12A 2906 8.427 11.361 8.815 0.0057 -1.7295 0.9422 88DOPC H12B 2907 8.497 11.247 8.698 -0.9666 -0.0980 0.8420 88DOPC C13 2908 8.666 11.242 8.879 -0.6464 0.9651 0.1752 88DOPC H13A 2909 8.595 11.231 8.960 -0.2934 0.5698 0.4339 88DOPC H13B 2910 8.658 11.151 8.820 -0.7727 0.1499 1.4173 88DOPC H13C 2911 8.766 11.250 8.919 -0.9717 -1.4269 1.7081 88DOPC C14 2912 8.661 11.500 8.868 0.0075 -0.3533 0.0455 88DOPC H14A 2913 8.600 11.581 8.829 -1.8755 -0.9307 1.6174 88DOPC H14B 2914 8.636 11.479 8.971 -1.1806 1.5280 0.1962 88DOPC H14C 2915 8.765 11.527 8.862 -0.2251 0.4873 -0.4355 88DOPC C15 2916 8.728 11.352 8.684 -0.0927 -0.0046 0.8898 88DOPC H15A 2917 8.832 11.352 8.711 1.0201 0.3331 -2.7823 88DOPC H15B 2918 8.714 11.434 8.615 -0.3196 -0.3659 0.4969 88DOPC H15C 2919 8.726 11.258 8.631 1.2783 0.5546 -0.2126 88DOPC C11 2920 8.459 11.430 8.619 0.4787 0.0199 -0.0398 88DOPC H11A 2921 8.531 11.421 8.535 1.3667 -1.1804 0.8239 88DOPC H11B 2922 8.360 11.397 8.581 0.5773 -0.6889 0.3163 88DOPC P 2923 8.549 11.680 8.601 -0.2429 -0.0056 0.2012 88DOPC O13 2924 8.673 11.620 8.554 -0.5186 0.2036 0.1722 88DOPC O14 2925 8.541 11.782 8.713 0.1435 -0.1410 -0.4089 88DOPC O12 2926 8.449 11.561 8.653 0.3313 -0.3139 0.1531 88DOPC O11 2927 8.462 11.739 8.485 0.1433 -0.1497 -0.0386 88DOPC C1 2928 8.393 11.660 8.388 -0.3980 -0.4181 -0.8506 88DOPC HA 2929 8.298 11.623 8.433 0.0829 -0.1407 0.4387 88DOPC HB 2930 8.451 11.569 8.359 0.1381 0.2012 -1.7887 88DOPC C2 2931 8.381 11.736 8.254 -0.1558 0.5891 -0.2342 88DOPC HS 2932 8.330 11.834 8.269 -1.2826 0.1601 -1.0857 88DOPC O21 2933 8.309 11.652 8.162 -0.5807 -0.6094 0.0373 88DOPC C21 2934 8.180 11.647 8.181 -0.3987 0.4152 0.4954 88DOPC O22 2935 8.116 11.715 8.256 -0.1078 -0.0019 -0.3499 88DOPC C22 2936 8.128 11.527 8.093 0.2371 -0.5615 -0.6170 88DOPC H2R 2937 8.147 11.427 8.139 -1.5783 -0.9287 -0.5549 88DOPC H2S 2938 8.185 11.532 7.999 2.6618 -0.6806 0.7692 88DOPC C3 2939 8.511 11.778 8.193 0.2254 -0.3054 -0.0364 88DOPC HX 2940 8.594 11.704 8.184 0.9012 0.1637 1.8099 88DOPC HY 2941 8.559 11.839 8.273 0.2283 -0.9245 0.4484 88DOPC O31 2942 8.487 0.047 8.075 -0.3531 0.1650 -0.0969 88DOPC C31 2943 8.489 11.777 7.958 -0.3065 0.4825 0.8659 88DOPC O32 2944 8.514 11.659 7.955 -0.1838 -0.2803 -0.0468 88DOPC C32 2945 8.431 0.049 7.842 0.0335 1.1385 -0.0723 88DOPC H2X 2946 8.361 0.119 7.891 1.6853 0.8158 2.9613 88DOPC H2Y 2947 8.516 0.114 7.810 0.4012 1.5851 1.7120 88DOPC C23 2948 7.978 11.536 8.077 -0.1682 0.5429 0.1567 88DOPC H3R 2949 7.954 11.641 8.051 1.0877 0.7906 -0.0534 88DOPC H3S 2950 7.925 11.503 8.169 -0.3257 -1.7508 -0.6902 88DOPC C24 2951 7.925 11.459 7.952 0.3751 0.0168 -0.0728 88DOPC H4R 2952 7.988 11.485 7.865 0.4260 -1.6227 -0.5706 88DOPC H4S 2953 7.825 11.503 7.936 0.7022 0.9985 0.4745 88DOPC C25 2954 7.925 11.304 7.956 0.9802 0.2506 0.4825 88DOPC H5R 2955 7.887 11.253 7.865 -3.3124 -0.0990 2.2631 88DOPC H5S 2956 7.852 11.274 8.035 -2.3003 0.3488 -2.2951 88DOPC C26 2957 8.057 11.231 7.969 -0.4365 -0.5440 -0.2964 88DOPC H6R 2958 8.041 11.122 7.955 -1.4898 -0.2999 -1.1007 88DOPC H6S 2959 8.106 11.247 8.067 2.2260 -2.4107 -1.2014 88DOPC C27 2960 8.170 11.256 7.866 -0.3242 -0.4120 0.3498 88DOPC H7R 2961 8.207 11.359 7.889 0.2178 -0.1525 -1.4846 88DOPC H7S 2962 8.114 11.261 7.770 -0.9235 0.6503 0.7348 88DOPC C28 2963 8.285 11.151 7.862 0.4328 -0.1751 -0.1038 88DOPC H8R 2964 8.241 11.049 7.851 -0.1004 -0.1168 1.3351 88DOPC H8S 2965 8.333 11.155 7.962 -0.5271 0.9771 0.3369 88DOPC C29 2966 8.381 11.186 7.751 -0.6016 0.2000 0.0570 88DOPC H9R 2967 8.392 11.293 7.727 -1.8911 0.4162 0.3657 88DOPC C210 2968 8.419 11.099 7.653 -0.4392 -0.3997 -0.3195 88DOPC H10R 2969 8.473 11.128 7.562 0.7439 -2.3477 -0.2921 88DOPC C211 2970 8.384 10.950 7.657 -0.1347 -0.8850 0.2625 88DOPC H11R 2971 8.386 10.912 7.552 -1.1285 -1.7496 0.5425 88DOPC H11S 2972 8.284 10.908 7.684 -0.1790 -1.4009 -0.6576 88DOPC C212 2973 8.495 10.875 7.738 -0.3549 -0.5149 -0.2258 88DOPC H12R 2974 8.496 10.920 7.840 0.5642 -2.2947 0.5784 88DOPC H12S 2975 8.593 10.894 7.690 0.8763 0.6111 2.4963 88DOPC C213 2976 8.463 10.727 7.728 0.4590 0.0062 -0.5545 88DOPC H13R 2977 8.439 10.709 7.621 -1.5267 0.3834 -0.2142 88DOPC H13S 2978 8.378 10.685 7.787 1.5224 -1.1364 0.2306 88DOPC C214 2979 8.581 10.640 7.765 -0.2781 0.0043 0.0588 88DOPC H14R 2980 8.548 10.538 7.795 0.2505 -0.0347 0.5234 88DOPC H14S 2981 8.618 10.681 7.861 1.9893 0.6417 -1.0138 88DOPC C215 2982 8.703 10.616 7.663 0.2122 0.0941 0.0645 88DOPC H15R 2983 8.793 10.580 7.718 -0.0128 -0.0140 0.3607 88DOPC H15S 2984 8.736 10.715 7.623 -0.7274 0.8438 1.0783 88DOPC C216 2985 8.663 10.520 7.552 -0.5351 0.0644 0.7919 88DOPC H16R 2986 8.716 10.544 7.458 0.4235 -2.1758 0.7099 88DOPC H16S 2987 8.556 10.539 7.530 -0.2864 -0.1744 -0.7062 88DOPC C217 2988 8.697 10.371 7.568 0.3821 0.0240 0.8815 88DOPC H17R 2989 8.806 10.353 7.583 0.6431 1.6009 1.0350 88DOPC H17S 2990 8.682 10.316 7.472 4.6703 -1.3321 0.7559 88DOPC C218 2991 8.637 10.294 7.686 0.7737 -0.8492 0.9207 88DOPC H18R 2992 8.710 10.211 7.692 2.5363 0.3903 -1.6533 88DOPC H18S 2993 8.535 10.252 7.672 0.3416 0.5834 -0.5240 88DOPC H18T 2994 8.636 10.352 7.781 -0.4778 1.2963 -0.3122 88DOPC C33 2995 8.385 11.762 7.726 -1.1474 -0.2313 0.3611 88DOPC H3X 2996 8.300 11.707 7.772 -1.2452 0.0028 0.4571 88DOPC H3Y 2997 8.460 11.684 7.697 -0.2882 1.2278 -1.5867 88DOPC C34 2998 8.338 0.036 7.603 -0.7845 0.2868 -0.7480 88DOPC H4X 2999 8.427 0.079 7.552 -1.2934 2.2708 -0.0770 88DOPC H4Y 3000 8.268 0.120 7.626 -1.2159 -0.2409 -0.1294 88DOPC C35 3001 8.246 11.763 7.511 -0.8464 -0.0122 0.3976 88DOPC H5X 3002 8.239 11.828 7.422 -1.3500 -1.0480 -0.3461 88DOPC H5Y 3003 8.144 11.747 7.552 -1.3979 -1.1220 -1.3297 88DOPC C36 3004 8.318 11.633 7.452 -0.2592 -0.2073 0.4688 88DOPC H6X 3005 8.420 11.656 7.413 -0.2360 0.4932 0.9148 88DOPC H6Y 3006 8.328 11.553 7.529 1.3077 -0.3143 0.1914 88DOPC C37 3007 8.239 11.585 7.327 -0.0903 -0.1751 0.1908 88DOPC H7X 3008 8.134 11.569 7.359 -0.0462 -1.9439 -0.4238 88DOPC H7Y 3009 8.244 11.661 7.247 3.5320 1.1393 1.4393 88DOPC C38 3010 8.294 11.452 7.280 0.0372 0.0089 0.2824 88DOPC H8X 3011 8.405 11.466 7.285 0.0890 -0.4390 0.4439 88DOPC H8Y 3012 8.262 11.435 7.175 0.0972 -0.0969 0.2811 88DOPC C39 3013 8.267 11.335 7.374 0.1333 -0.3348 0.1287 88DOPC H9X 3014 8.253 11.367 7.479 -2.5061 -2.1415 0.4186 88DOPC C310 3015 8.232 11.211 7.338 0.8649 -0.0018 0.3139 88DOPC H10X 3016 8.197 11.145 7.419 -0.6246 1.4065 0.8747 88DOPC C311 3017 8.232 11.155 7.193 -0.2413 0.2407 -1.1700 88DOPC H11X 3018 8.224 11.044 7.196 -2.9270 0.3950 -0.3439 88DOPC H11Y 3019 8.322 11.181 7.133 -1.0818 -0.1985 -2.6644 88DOPC C312 3020 8.110 11.193 7.107 -0.6402 0.3307 -0.1015 88DOPC H12X 3021 8.088 11.297 7.139 0.9749 -0.4690 4.1627 88DOPC H12Y 3022 8.019 11.131 7.122 -1.1425 0.2297 -2.8957 88DOPC C313 3023 8.138 11.181 6.954 0.2584 0.2843 -0.5486 88DOPC H13X 3024 8.063 11.237 6.895 1.8051 0.6237 -2.2982 88DOPC H13Y 3025 8.232 11.238 6.936 -0.1394 0.3842 -2.5206 88DOPC C314 3026 8.154 11.044 6.898 0.4990 0.1290 -0.9173 88DOPC H14X 3027 8.241 10.993 6.943 -0.5119 -1.5203 -0.7413 88DOPC H14Y 3028 8.054 10.997 6.914 0.5546 -0.0211 -1.0031 88DOPC C315 3029 8.177 11.042 6.746 -0.1623 0.6581 -0.2391 88DOPC H15X 3030 8.276 11.085 6.721 0.1177 0.8588 1.1297 88DOPC H15Y 3031 8.105 11.109 6.695 -0.8583 0.1352 0.0462 88DOPC C316 3032 8.185 10.902 6.683 -0.4289 -0.5938 0.0397 88DOPC H16X 3033 8.278 10.860 6.729 0.6567 2.1415 0.5660 88DOPC H16Y 3034 8.094 10.846 6.713 -1.4986 0.8042 -0.5099 88DOPC C317 3035 8.191 10.895 6.527 0.1221 0.0699 -0.3318 88DOPC H17X 3036 8.145 10.802 6.489 2.0683 -1.3624 0.6327 88DOPC H17Y 3037 8.117 10.967 6.485 -1.0291 -1.1938 -0.5284 88DOPC C318 3038 8.325 10.922 6.464 -0.1425 -0.6515 0.1737 88DOPC H18X 3039 8.379 11.004 6.516 -2.5206 0.4146 1.1169 88DOPC H18Y 3040 8.389 10.832 6.471 -0.8498 -1.5498 -3.0384 88DOPC H18Z 3041 8.306 10.950 6.358 -1.2841 1.4153 0.8564 89DOPC N 3042 8.067 6.526 8.359 0.4553 0.0648 1.0192 89DOPC C12 3043 8.066 6.642 8.457 -0.4482 -0.1708 0.6833 89DOPC H12A 3044 8.142 6.624 8.531 -1.7284 -0.0482 2.0557 89DOPC H12B 3045 7.974 6.641 8.512 -1.5984 -0.0107 -1.1467 89DOPC C13 3046 8.050 6.397 8.437 0.0715 -0.3026 0.3298 89DOPC H13A 3047 8.128 6.385 8.511 1.4588 -0.1340 -1.0732 89DOPC H13B 3048 7.955 6.385 8.488 -0.5503 0.0948 -0.7087 89DOPC H13C 3049 8.054 6.315 8.367 -0.0178 1.2515 -1.5518 89DOPC C14 3050 8.200 6.517 8.285 0.5078 -0.2089 0.2171 89DOPC H14A 3051 8.202 6.444 8.205 1.2411 0.0923 -0.0424 89DOPC H14B 3052 8.230 6.615 8.251 -0.9565 -0.7609 -3.0817 89DOPC H14C 3053 8.281 6.499 8.354 2.1448 3.2094 -0.6032 89DOPC C15 3054 7.955 6.547 8.253 -0.6241 0.0367 -0.8708 89DOPC H15A 3055 7.859 6.549 8.302 0.1482 1.5434 0.6818 89DOPC H15B 3056 7.956 6.470 8.177 0.5820 -0.0835 -0.7579 89DOPC H15C 3057 7.965 6.643 8.204 -0.7173 0.5971 0.1719 89DOPC C11 3058 8.079 6.797 8.403 -0.1769 0.8791 0.3834 89DOPC H11A 3059 7.989 6.814 8.340 0.2617 1.0438 -0.2124 89DOPC H11B 3060 8.075 6.863 8.493 0.9254 1.2871 0.1536 89DOPC P 3061 8.341 6.846 8.366 0.1223 0.0826 -0.1399 89DOPC O13 3062 8.425 6.726 8.330 -0.0739 -0.4927 0.0664 89DOPC O14 3063 8.342 6.872 8.510 0.6805 -0.5159 0.5414 89DOPC O12 3064 8.189 6.825 8.316 -0.4426 0.3271 -0.1085 89DOPC O11 3065 8.390 6.979 8.298 0.1629 0.5886 0.2716 89DOPC C1 3066 8.319 7.091 8.251 0.3366 -0.3505 -0.6348 89DOPC HA 3067 8.374 7.177 8.294 1.6367 -0.5505 -1.8293 89DOPC HB 3068 8.215 7.086 8.290 0.8871 -1.6072 0.7680 89DOPC C2 3069 8.314 7.102 8.098 0.3290 -0.3029 -0.1945 89DOPC HS 3070 8.258 7.192 8.064 1.8531 0.5816 -0.4650 89DOPC O21 3071 8.261 6.977 8.046 -0.4487 0.2055 -0.7248 89DOPC C21 3072 8.131 6.976 8.053 -0.4291 -0.0625 -0.2277 89DOPC O22 3073 8.060 7.066 8.090 0.2041 -0.0261 -0.0213 89DOPC C22 3074 8.077 6.847 7.998 0.3004 -0.0909 0.7890 89DOPC H2R 3075 8.100 6.770 8.075 0.1262 -0.1876 0.7448 89DOPC H2S 3076 8.137 6.822 7.908 -2.0283 0.9391 -1.1614 89DOPC C3 3077 8.453 7.115 8.039 -0.2068 0.3728 -0.4947 89DOPC HX 3078 8.514 7.030 8.078 1.0497 1.5405 0.1977 89DOPC HY 3079 8.502 7.208 8.077 -0.4354 0.0079 0.7379 89DOPC O31 3080 8.448 7.102 7.894 0.2353 -0.1413 0.2515 89DOPC C31 3081 8.537 7.166 7.820 -0.1132 -0.6019 -0.8249 89DOPC O32 3082 8.646 7.207 7.866 0.6661 0.2971 0.0646 89DOPC C32 3083 8.497 7.160 7.668 0.2889 -0.3321 -0.1097 89DOPC H2X 3084 8.554 7.246 7.626 0.1952 0.2167 0.8602 89DOPC H2Y 3085 8.539 7.063 7.633 1.7828 0.1127 0.3454 89DOPC C23 3086 7.931 6.845 7.957 -0.3432 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7.048 7.375 -0.0076 -0.0539 0.6690 89DOPC H9R 3105 7.734 7.074 7.395 -0.7104 0.8980 3.6447 89DOPC C210 3106 7.565 7.119 7.273 0.1084 -0.3597 0.3797 89DOPC H10R 3107 7.612 7.200 7.216 1.3280 -2.7930 -2.2944 89DOPC C211 3108 7.432 7.086 7.214 0.2594 -0.0451 0.0734 89DOPC H11R 3109 7.425 6.975 7.214 -0.7346 -0.0347 -2.0862 89DOPC H11S 3110 7.426 7.115 7.107 -2.6390 2.7882 0.8559 89DOPC C212 3111 7.307 7.142 7.286 -0.3019 -0.1976 -0.2612 89DOPC H12R 3112 7.318 7.114 7.393 -1.4757 0.0757 -0.0538 89DOPC H12S 3113 7.221 7.082 7.250 -0.7966 0.0018 0.5499 89DOPC C213 3114 7.257 7.288 7.265 0.2935 0.7805 0.7537 89DOPC H13R 3115 7.333 7.355 7.312 0.7612 0.1384 0.9193 89DOPC H13S 3116 7.155 7.303 7.305 -0.4398 -3.5880 0.9663 89DOPC C214 3117 7.231 7.332 7.121 -0.1569 -0.5127 0.4324 89DOPC H14R 3118 7.165 7.252 7.082 -0.4714 -0.4898 0.9064 89DOPC H14S 3119 7.322 7.321 7.058 -0.0594 -1.2016 0.6857 89DOPC C215 3120 7.161 7.466 7.101 -0.5751 -0.0469 0.1718 89DOPC H15R 3121 7.212 7.541 7.165 3.0123 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H12X 3297 8.670 7.841 7.017 1.4457 1.6736 1.3976 90DOPC H12Y 3298 8.652 8.021 7.035 -0.0670 0.4358 -0.8706 90DOPC C313 3299 8.514 7.932 6.906 0.4410 -0.2726 0.6272 90DOPC H13X 3300 8.469 7.831 6.891 0.3295 -0.5810 2.7780 90DOPC H13Y 3301 8.428 8.001 6.915 1.3962 0.7423 2.5378 90DOPC C314 3302 8.593 7.968 6.782 -0.5626 -0.4223 -0.1757 90DOPC H14X 3303 8.640 8.067 6.802 0.1073 -0.6615 -0.5495 90DOPC H14Y 3304 8.677 7.899 6.758 0.3836 0.3120 0.9308 90DOPC C315 3305 8.512 7.987 6.659 -0.7052 -0.4299 0.3089 90DOPC H15X 3306 8.446 8.075 6.672 -0.0896 0.4889 -2.2451 90DOPC H15Y 3307 8.444 7.899 6.656 0.5665 -1.5094 1.4578 90DOPC C316 3308 8.602 7.997 6.541 -0.8262 0.6236 0.3376 90DOPC H16X 3309 8.681 8.075 6.552 -0.3101 0.4478 -1.8225 90DOPC H16Y 3310 8.653 7.899 6.540 -2.2710 -0.2478 -3.1807 90DOPC C317 3311 8.538 8.020 6.402 0.2459 -0.0406 0.3965 90DOPC H17X 3312 8.622 8.034 6.330 1.4557 0.3502 1.8287 90DOPC H17Y 3313 8.479 7.934 6.364 -0.1377 -0.1953 1.3395 90DOPC C318 3314 8.445 8.138 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92DOPC H5S 3508 6.332 3.739 7.691 -0.0494 -0.3405 -0.7393 92DOPC C26 3509 6.230 3.543 7.637 0.1582 0.3100 -0.7008 92DOPC H6R 3510 6.124 3.575 7.629 0.1952 0.0342 -2.9625 92DOPC H6S 3511 6.232 3.438 7.674 -1.8506 0.2882 -0.5888 92DOPC C27 3512 6.285 3.532 7.494 0.2257 0.0739 0.2763 92DOPC H7R 3513 6.384 3.483 7.488 1.5761 2.4401 1.6226 92DOPC H7S 3514 6.294 3.635 7.453 0.5022 0.2830 0.8458 92DOPC C28 3515 6.197 3.443 7.405 0.1007 -0.3726 -0.1098 92DOPC H8R 3516 6.091 3.470 7.425 0.6672 1.3335 0.7858 92DOPC H8S 3517 6.206 3.336 7.436 1.4174 -0.8877 -2.1031 92DOPC C29 3518 6.235 3.465 7.261 -0.8524 0.1148 0.0719 92DOPC H9R 3519 6.333 3.511 7.247 -1.7344 1.9833 -0.2577 92DOPC C210 3520 6.175 3.405 7.159 0.2598 0.7151 0.2238 92DOPC H10R 3521 6.205 3.419 7.054 -1.3189 0.1481 -0.3457 92DOPC C211 3522 6.055 3.313 7.186 -0.1981 -0.3222 0.2139 92DOPC H11R 3523 5.974 3.363 7.243 -1.2897 -0.7777 -0.8983 92DOPC H11S 3524 6.090 3.220 7.235 1.3205 -0.4632 -1.0419 92DOPC C212 3525 5.984 3.268 7.049 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4104 8.277 1.550 7.824 -0.0171 0.8581 1.1444 96DOPC C35 4105 8.109 1.648 7.712 0.1877 -0.6200 0.0268 96DOPC H5X 4106 8.019 1.699 7.752 -0.2244 -0.2360 -1.3330 96DOPC H5Y 4107 8.079 1.626 7.607 -0.8838 2.6794 -0.4796 96DOPC C36 4108 8.209 1.757 7.697 -0.6128 -0.7341 0.7963 96DOPC H6X 4109 8.178 1.863 7.683 -0.1312 -0.5436 1.1186 96DOPC H6Y 4110 8.277 1.759 7.785 0.8590 0.1392 -0.3122 96DOPC C37 4111 8.308 1.741 7.573 -0.0260 -0.2098 0.0494 96DOPC H7X 4112 8.407 1.776 7.609 -0.6972 1.3760 0.3991 96DOPC H7Y 4113 8.310 1.631 7.553 0.2122 0.2776 -2.9659 96DOPC C38 4114 8.266 1.827 7.450 -0.6255 -1.6949 0.1558 96DOPC H8X 4115 8.253 1.931 7.486 0.8799 -1.4588 0.0852 96DOPC H8Y 4116 8.173 1.772 7.424 1.9943 -4.5914 -4.7171 96DOPC C39 4117 8.370 1.825 7.343 0.2372 0.2262 -0.7619 96DOPC H9X 4118 8.441 1.909 7.346 0.7887 -0.1803 -1.7217 96DOPC C310 4119 8.380 1.730 7.250 0.5633 0.3706 0.5123 96DOPC H10X 4120 8.466 1.734 7.181 1.3101 -1.4663 1.2621 96DOPC C311 4121 8.286 1.619 7.221 0.2754 -0.0831 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98DOPC H6X 4385 6.410 9.293 7.853 -0.8509 -0.6228 1.7759 98DOPC H6Y 4386 6.509 9.164 7.940 0.0844 0.3583 0.6737 98DOPC C37 4387 6.545 9.166 7.730 -0.2520 0.2086 -0.3976 98DOPC H7X 4388 6.590 9.065 7.744 -2.0283 -0.3948 1.4400 98DOPC H7Y 4389 6.483 9.179 7.639 -3.5708 3.1749 1.9945 98DOPC C38 4390 6.661 9.268 7.746 -0.0061 0.1969 0.0303 98DOPC H8X 4391 6.701 9.274 7.850 0.9547 -2.5247 -0.0861 98DOPC H8Y 4392 6.631 9.373 7.728 1.0062 0.8418 1.8091 98DOPC C39 4393 6.756 9.235 7.638 0.0180 -0.2764 -0.1521 98DOPC H9X 4394 6.832 9.162 7.670 0.3396 -1.3789 -3.1125 98DOPC C310 4395 6.764 9.297 7.517 -0.4260 -0.3996 -0.0416 98DOPC H10X 4396 6.833 9.245 7.449 -1.0062 -0.2057 -0.7969 98DOPC C311 4397 6.693 9.415 7.460 0.6365 0.6467 0.0633 98DOPC H11X 4398 6.685 9.489 7.542 -1.8030 2.1357 -1.4103 98DOPC H11Y 4399 6.587 9.382 7.447 0.4500 0.7105 1.3003 98DOPC C312 4400 6.755 9.476 7.334 0.3563 0.3752 -0.2255 98DOPC H12X 4401 6.863 9.501 7.342 0.8129 -1.7807 1.1491 98DOPC H12Y 4402 6.706 9.575 7.320 2.8805 1.8226 0.5492 98DOPC C313 4403 6.731 9.385 7.211 0.1325 0.1726 0.5080 98DOPC H13X 4404 6.765 9.281 7.229 0.8931 0.6696 2.1424 98DOPC H13Y 4405 6.621 9.376 7.196 0.2545 0.9209 -0.9648 98DOPC C314 4406 6.805 9.431 7.082 -0.4208 -0.0246 -0.2500 98DOPC H14X 4407 6.760 9.529 7.053 -1.0338 0.0044 0.7785 98DOPC H14Y 4408 6.912 9.440 7.110 -0.4445 0.0790 -0.1938 98DOPC C315 4409 6.788 9.328 6.961 0.6135 -0.5863 -0.7843 98DOPC H15X 4410 6.689 9.278 6.966 0.4456 -0.3355 -1.5180 98DOPC H15Y 4411 6.866 9.252 6.984 0.4230 -0.1183 1.6534 98DOPC C316 4412 6.799 9.401 6.829 0.6508 0.4501 -0.0215 98DOPC H16X 4413 6.759 9.344 6.743 -0.7195 1.2839 0.0349 98DOPC H16Y 4414 6.762 9.504 6.849 1.1128 0.0382 3.7568 98DOPC C317 4415 6.945 9.418 6.794 0.1206 0.4074 0.1872 98DOPC H17X 4416 6.995 9.455 6.886 1.6016 0.1394 -0.4774 98DOPC H17Y 4417 7.003 9.328 6.763 2.0796 1.0546 1.7780 98DOPC C318 4418 6.960 9.517 6.688 -0.5628 -0.2337 -0.2602 98DOPC H18X 4419 7.069 9.536 6.673 -0.4339 1.1138 1.9770 98DOPC H18Y 4420 6.907 9.486 6.595 -1.5342 -1.4934 0.6800 98DOPC H18Z 4421 6.915 9.613 6.720 0.9911 -0.1855 1.9867 99DOPC N 4422 0.177 2.186 8.401 -0.6877 -0.4392 -0.3533 99DOPC C12 4423 0.289 2.288 8.375 0.0624 -0.0546 0.0799 99DOPC H12A 4424 0.322 2.348 8.459 2.3139 -2.3158 0.9345 99DOPC H12B 4425 0.235 2.365 8.321 -0.1649 -0.3995 -0.1867 99DOPC C13 4426 0.150 2.126 8.264 0.0028 0.1089 0.3480 99DOPC H13A 4427 0.230 2.067 8.220 -0.3169 -0.0430 -0.0334 99DOPC H13B 4428 0.063 2.063 8.275 -0.2501 0.5554 0.9481 99DOPC H13C 4429 0.127 2.198 8.187 -2.0399 -0.4670 0.3792 99DOPC C14 4430 0.059 2.264 8.450 0.3195 0.2736 0.0074 99DOPC H14A 4431 0.093 2.323 8.534 2.6396 -0.9481 0.0039 99DOPC H14B 4432 0.037 2.345 8.383 1.4223 0.9040 0.3748 99DOPC H14C 4433 -0.024 2.208 8.492 -0.7424 0.6440 -1.5359 99DOPC C15 4434 0.223 2.084 8.500 -0.0849 -0.1313 0.7710 99DOPC H15A 4435 0.307 2.037 8.451 0.5788 2.1537 -0.4462 99DOPC H15B 4436 0.150 2.010 8.529 -1.6015 1.9315 2.5638 99DOPC H15C 4437 0.264 2.122 8.592 0.6261 -0.9406 0.8078 99DOPC C11 4438 0.428 2.247 8.310 0.6008 -0.1509 -0.1443 99DOPC H11A 4439 0.405 2.232 8.203 1.1074 0.5072 -0.3538 99DOPC H11B 4440 0.499 2.332 8.314 1.4575 -0.7782 -1.3012 99DOPC P 4441 0.548 2.016 8.309 0.3342 -0.0044 0.3220 99DOPC O13 4442 0.564 1.907 8.409 -0.0052 -0.0665 -0.4488 99DOPC O14 4443 0.674 2.064 8.242 -0.2545 -0.3559 -0.2139 99DOPC O12 4444 0.476 2.132 8.377 0.1891 -0.3841 0.5381 99DOPC O11 4445 0.446 1.960 8.203 0.1044 -0.0862 -0.1149 99DOPC C1 4446 0.499 1.879 8.099 0.1470 0.2510 -0.4221 99DOPC HA 4447 0.450 1.780 8.103 0.8807 -0.0727 1.5355 99DOPC HB 4448 0.608 1.856 8.102 0.0765 -0.0550 -0.1640 99DOPC C2 4449 0.475 1.952 7.969 0.0629 -0.3833 0.2672 99DOPC HS 4450 0.501 1.877 7.891 -0.3825 -0.5976 0.3217 99DOPC O21 4451 0.556 2.071 7.966 -0.1652 -0.4948 0.5656 99DOPC C21 4452 0.609 2.090 7.856 -0.4226 -0.0834 -0.1688 99DOPC O22 4453 0.593 2.034 7.748 -0.0336 -0.1767 -0.5698 99DOPC C22 4454 0.686 2.222 7.860 -0.0883 0.3957 -0.7922 99DOPC H2R 4455 0.794 2.194 7.862 0.4066 2.2123 -0.6061 99DOPC H2S 4456 0.669 2.270 7.958 0.0879 -0.1300 -0.4985 99DOPC C3 4457 0.324 1.983 7.946 0.0296 -0.7681 0.1674 99DOPC HX 4458 0.285 2.047 8.028 -0.9030 -1.7598 0.5201 99DOPC HY 4459 0.276 1.884 7.963 2.9519 -2.7059 -1.7972 99DOPC O31 4460 0.298 2.048 7.821 0.4939 0.4508 -0.0747 99DOPC C31 4461 0.304 1.961 7.712 0.7421 0.1583 -0.3436 99DOPC O32 4462 0.288 1.840 7.729 -1.0898 0.6070 0.0940 99DOPC C32 4463 0.315 2.033 7.581 -0.1177 0.0874 -0.1014 99DOPC H2X 4464 0.293 2.141 7.589 -1.2628 0.1392 -2.9705 99DOPC H2Y 4465 0.421 2.017 7.550 -0.8207 -1.0605 -2.0515 99DOPC C23 4466 0.650 2.313 7.736 -0.1097 -0.2842 -0.0467 99DOPC H3R 4467 0.657 2.417 7.777 -0.2271 -0.5647 0.7019 99DOPC H3S 4468 0.542 2.309 7.709 0.3041 -0.8931 -1.7160 99DOPC C24 4469 0.740 2.287 7.622 0.2612 -0.3802 0.4859 99DOPC H4R 4470 0.777 2.182 7.622 2.9891 0.4645 -1.2898 99DOPC H4S 4471 0.825 2.356 7.643 -1.0573 1.0712 1.2837 99DOPC C25 4472 0.674 2.302 7.485 -1.0041 -0.3436 0.3624 99DOPC H5R 4473 0.633 2.400 7.454 0.5806 0.2013 -0.1421 99DOPC H5S 4474 0.599 2.220 7.482 1.3507 -2.6287 -1.3931 99DOPC C26 4475 0.764 2.249 7.371 -0.3580 0.1896 -0.5849 99DOPC H6R 4476 0.825 2.162 7.404 -4.3187 -1.4036 3.5218 99DOPC H6S 4477 0.838 2.327 7.344 -0.5829 2.0419 3.4869 99DOPC C27 4478 0.675 2.220 7.248 -0.0022 -0.3258 -0.2201 99DOPC H7R 4479 0.637 2.315 7.206 -2.0126 -0.9052 0.1769 99DOPC H7S 4480 0.590 2.158 7.286 1.2600 -0.7390 2.1215 99DOPC C28 4481 0.760 2.140 7.146 0.6085 -0.0817 -0.3598 99DOPC H8R 4482 0.867 2.134 7.173 0.6785 0.7274 -0.4314 99DOPC H8S 4483 0.744 2.198 7.053 -0.1299 1.9463 0.9745 99DOPC C29 4484 0.720 1.996 7.132 -0.0177 0.0815 -0.1094 99DOPC H9R 4485 0.766 1.929 7.207 0.8931 1.9152 1.0373 99DOPC C210 4486 0.637 1.944 7.038 -0.8828 0.0600 0.0778 99DOPC H10R 4487 0.628 1.834 7.043 -1.4510 0.1438 2.3195 99DOPC C211 4488 0.557 2.012 6.931 -0.1665 0.0983 -0.1453 99DOPC H11R 4489 0.550 1.952 6.838 -0.8334 0.6570 -0.4697 99DOPC H11S 4490 0.614 2.101 6.895 -1.7427 0.5806 -1.6082 99DOPC C212 4491 0.412 2.045 6.968 0.8225 -0.6189 -0.3047 99DOPC H12R 4492 0.403 2.106 7.060 1.0787 1.9258 -1.8620 99DOPC H12S 4493 0.366 1.945 6.977 -0.2427 -0.3213 -1.8888 99DOPC C213 4494 0.338 2.129 6.866 -0.6917 0.0293 0.1410 99DOPC H13R 4495 0.379 2.102 6.766 2.9133 -0.2227 1.5467 99DOPC H13S 4496 0.375 2.233 6.880 0.3746 -0.3432 0.1681 99DOPC C214 4497 0.189 2.133 6.884 -0.3226 -0.2714 0.4501 99DOPC H14R 4498 0.164 2.174 6.985 -0.4142 2.2618 -0.5447 99DOPC H14S 4499 0.154 2.029 6.866 -2.4051 0.5691 -0.7142 99DOPC C215 4500 0.113 2.229 6.795 -0.2856 0.0698 0.5373 99DOPC H15R 4501 0.140 2.335 6.812 -3.3094 1.2909 -1.2851 99DOPC H15S 4502 0.005 2.222 6.820 -0.0787 -0.1446 1.3895 99DOPC C216 4503 0.127 2.194 6.646 0.2944 0.5704 -0.1405 99DOPC H16R 4504 0.100 2.088 6.627 -0.0861 -0.2135 3.9403 99DOPC H16S 4505 0.229 2.205 6.603 -0.5335 3.5699 -1.6044 99DOPC C217 4506 0.038 2.286 6.556 0.7614 -0.3465 0.0464 99DOPC H17R 4507 0.055 2.268 6.447 0.5172 -0.3568 0.0101 99DOPC H17S 4508 0.065 2.390 6.584 -2.7537 0.0213 2.7338 99DOPC C218 4509 11.694 2.278 6.587 0.1104 -0.4986 -0.4949 99DOPC H18R 4510 11.659 2.174 6.598 1.5946 -0.8443 1.6094 99DOPC H18S 4511 11.637 2.329 6.506 3.1920 2.9135 -0.8272 99DOPC H18T 4512 11.672 2.330 6.682 2.2143 0.8671 -0.6669 99DOPC C33 4513 0.221 1.981 7.475 -0.3501 -0.2029 -0.3543 99DOPC H3X 4514 0.206 2.058 7.396 -2.8652 -0.9260 -0.6924 99DOPC H3Y 4515 0.115 1.976 7.509 0.0982 -1.3574 0.9448 99DOPC C34 4516 0.275 1.850 7.408 0.4808 0.0947 0.8743 99DOPC H4X 4517 0.294 1.775 7.487 -1.5455 -2.3752 -0.8366 99DOPC H4Y 4518 0.368 1.872 7.351 -0.1501 2.0803 0.5088 99DOPC C35 4519 0.168 1.771 7.326 0.2252 0.0660 -0.4551 99DOPC H5X 4520 0.071 1.803 7.369 0.8446 0.4903 0.6669 99DOPC H5Y 4521 0.179 1.662 7.344 0.5528 -0.2439 -2.3693 99DOPC C36 4522 0.168 1.798 7.170 -0.0664 -0.2470 -0.2858 99DOPC H6X 4523 0.158 1.907 7.149 2.0105 0.0430 0.0227 99DOPC H6Y 4524 0.265 1.767 7.126 -0.2152 -0.4721 -0.4595 99DOPC C37 4525 0.052 1.724 7.098 -0.4051 0.1232 0.1340 99DOPC H7X 4526 0.074 1.713 6.989 -0.2776 1.1248 0.0445 99DOPC H7Y 4527 0.044 1.630 7.156 -1.4824 0.7941 1.1267 99DOPC C38 4528 11.722 1.788 7.108 -0.3040 0.2298 -0.7335 99DOPC H8X 4529 11.696 1.808 7.214 0.0455 -0.5207 -0.4992 99DOPC H8Y 4530 11.639 1.733 7.060 0.9062 0.3942 -3.1738 99DOPC C39 4531 11.718 1.915 7.027 0.1494 -0.6564 0.4357 99DOPC H9X 4532 11.761 2.003 7.077 0.0089 -0.4102 0.1270 99DOPC C310 4533 11.690 1.940 6.903 0.8738 0.4593 0.1070 99DOPC H10X 4534 11.694 2.037 6.852 -0.3177 0.6027 0.2747 99DOPC C311 4535 11.652 1.836 6.804 0.1106 0.0913 0.5375 99DOPC H11X 4536 11.667 1.741 6.859 1.8272 -0.1681 -0.3157 99DOPC H11Y 4537 11.735 1.819 6.732 -0.4647 -1.6677 0.2345 99DOPC C312 4538 11.517 1.853 6.743 -0.1082 0.2723 -0.3144 99DOPC H12X 4539 11.526 1.923 6.657 -1.1297 -0.2081 -0.8373 99DOPC H12Y 4540 11.441 1.894 6.812 1.2102 -0.7607 1.8549 99DOPC C313 4541 11.450 1.725 6.670 -0.1362 -0.5336 -0.5556 99DOPC H13X 4542 11.443 1.648 6.750 -1.9666 -1.1257 -1.2521 99DOPC H13Y 4543 11.346 1.747 6.638 -0.3796 -1.0116 -0.1112 99DOPC C314 4544 11.545 1.662 6.561 -0.3410 -0.3146 -0.1597 99DOPC H14X 4545 11.641 1.624 6.602 -0.5849 -1.1772 -0.3667 99DOPC H14Y 4546 11.497 1.578 6.507 -1.5989 0.7387 -0.7205 99DOPC C315 4547 11.571 1.761 6.447 -0.0144 -0.4605 -0.0466 99DOPC H15X 4548 11.639 1.843 6.477 -0.0261 -0.7608 0.8056 99DOPC H15Y 4549 11.473 1.803 6.413 -0.4126 -1.4913 -0.2265 99DOPC C316 4550 11.650 1.687 6.330 -0.0385 -0.9653 -0.8861 99DOPC H16X 4551 11.752 1.662 6.366 -0.5153 0.0355 1.3357 99DOPC H16Y 4552 11.583 1.601 6.311 -2.0468 0.5231 -0.9937 99DOPC C317 4553 11.675 1.777 6.207 -0.0975 0.8131 -0.2337 99DOPC H17X 4554 11.733 1.714 6.136 1.4216 0.3370 1.3629 99DOPC H17Y 4555 11.587 1.804 6.145 -1.7815 -3.4754 -0.0214 99DOPC C318 4556 11.744 1.907 6.238 -0.0243 -0.0456 -0.7684 99DOPC H18X 4557 11.852 1.897 6.260 -0.4070 0.4034 1.5386 99DOPC H18Y 4558 11.749 1.948 6.135 0.9906 -0.7573 -1.0219 99DOPC H18Z 4559 11.687 1.978 6.302 -1.6902 -0.9718 -1.1564 100DOPC N 4560 2.007 4.983 8.771 -0.1843 -0.2536 -0.1873 100DOPC C12 4561 2.006 5.089 8.656 0.1752 -0.0205 -0.6876 100DOPC H12A 4562 1.932 5.068 8.581 -0.5795 0.5146 -0.1085 100DOPC H12B 4563 2.102 5.072 8.608 0.0801 -1.2542 -0.4875 100DOPC C13 4564 2.121 5.004 8.872 -0.1064 -0.0761 -0.1973 100DOPC H13A 4565 2.116 4.952 8.966 1.2233 1.6291 0.8819 100DOPC H13B 4566 2.215 4.969 8.831 1.2749 -0.3092 2.8715 100DOPC H13C 4567 2.137 5.108 8.899 4.0645 -0.3310 -0.8862 100DOPC C14 4568 2.027 4.846 8.715 0.6795 0.0011 0.2658 100DOPC H14A 4569 1.989 4.777 8.789 -0.4452 1.9951 1.6607 100DOPC H14B 4570 1.967 4.826 8.628 -0.3437 2.2145 0.4027 100DOPC H14C 4571 2.130 4.823 8.693 0.6291 -2.3339 2.1058 100DOPC C15 4572 1.881 4.995 8.851 -0.0034 0.3071 -0.4217 100DOPC H15A 4573 1.793 5.016 8.792 -0.1261 -0.1739 -0.4189 100DOPC H15B 4574 1.891 5.076 8.921 1.0920 -0.3360 0.1930 100DOPC H15C 4575 1.864 4.909 8.914 -2.0361 1.9297 1.3899 100DOPC C11 4576 2.010 5.238 8.690 -0.0086 0.0970 -0.2714 100DOPC H11A 4577 2.104 5.262 8.743 0.5819 0.8086 -1.5935 100DOPC H11B 4578 2.009 5.290 8.592 1.3570 -0.1396 -0.4355 100DOPC P 4579 1.753 5.324 8.715 0.1338 -0.4310 0.3198 100DOPC O13 4580 1.728 5.463 8.763 0.1749 0.0436 -0.0019 100DOPC O14 4581 1.666 5.211 8.756 0.4246 0.0984 -0.6652 100DOPC O12 4582 1.895 5.280 8.770 0.6776 -0.3862 0.2215 100DOPC O11 4583 1.765 5.320 8.556 0.9185 -0.3030 -0.2589 100DOPC C1 4584 1.779 5.448 8.488 -0.3658 0.2723 0.8459 100DOPC HA 4585 1.840 5.437 8.396 -2.3894 0.8110 -0.6272 100DOPC HB 4586 1.828 5.530 8.544 -0.7840 -0.0075 1.6350 100DOPC C2 4587 1.653 5.488 8.422 -0.1975 0.2143 -0.6202 100DOPC HS 4588 1.582 5.475 8.506 1.1009 -1.0371 0.3274 100DOPC O21 4589 1.636 5.401 8.313 0.2926 0.3003 0.2003 100DOPC C21 4590 1.536 5.316 8.325 0.6488 0.1051 0.1951 100DOPC O22 4591 1.454 5.311 8.416 -0.5052 0.3347 -0.8135 100DOPC C22 4592 1.527 5.236 8.196 0.1879 0.3266 -0.2879 100DOPC H2R 4593 1.537 5.134 8.240 2.0855 -0.5094 -2.3980 100DOPC H2S 4594 1.622 5.257 8.142 0.9083 -0.6800 0.5428 100DOPC C3 4595 1.652 5.639 8.374 0.3300 0.0096 -0.3801 100DOPC HX 4596 1.657 5.719 8.450 2.4647 1.0246 -1.5116 100DOPC HY 4597 1.550 5.651 8.331 -0.2067 -2.4771 0.0500 100DOPC O31 4598 1.754 5.661 8.275 0.3143 0.0004 0.0522 100DOPC C31 4599 1.864 5.727 8.315 0.7537 0.0211 0.1011 100DOPC O32 4600 1.887 5.757 8.430 0.0555 -0.4096 -0.5020 100DOPC C32 4601 1.961 5.744 8.195 -0.1020 0.6328 0.1909 100DOPC H2X 4602 2.004 5.642 8.200 -0.3584 0.5890 3.9112 100DOPC H2Y 4603 1.896 5.755 8.105 0.8874 0.8530 -0.5048 100DOPC C23 4604 1.410 5.271 8.113 0.9899 0.6948 0.3261 100DOPC H3R 4605 1.429 5.372 8.068 2.2696 -0.3276 -1.6045 100DOPC H3S 4606 1.311 5.275 8.161 -0.3610 3.4946 -2.2903 100DOPC C24 4607 1.387 5.191 7.979 -0.4941 0.9282 -0.8955 100DOPC H4R 4608 1.383 5.087 8.017 1.2696 1.2971 0.4022 100DOPC H4S 4609 1.479 5.204 7.919 -0.8852 0.5070 -1.6022 100DOPC C25 4610 1.278 5.245 7.884 -0.2483 0.2785 -0.2614 100DOPC H5R 4611 1.290 5.355 7.870 -1.9589 0.6046 0.5707 100DOPC H5S 4612 1.180 5.229 7.934 -0.0499 -0.8158 -0.1997 100DOPC C26 4613 1.279 5.166 7.747 0.0512 -0.4306 0.2615 100DOPC H6R 4614 1.232 5.066 7.761 1.7594 -1.7203 -2.4217 100DOPC H6S 4615 1.388 5.147 7.736 0.0013 -1.2180 1.0205 100DOPC C27 4616 1.225 5.252 7.630 0.8669 -0.3863 -0.0052 100DOPC H7R 4617 1.266 5.355 7.625 -1.0075 0.3158 -2.4359 100DOPC H7S 4618 1.117 5.258 7.652 0.8125 0.7931 -0.5254 100DOPC C28 4619 1.238 5.185 7.484 -0.0216 0.5536 -0.3749 100DOPC H8R 4620 1.166 5.246 7.424 1.0259 1.2670 -0.9317 100DOPC H8S 4621 1.198 5.082 7.483 0.7793 0.2238 0.4340 100DOPC C29 4622 1.381 5.188 7.434 0.7122 0.2092 -0.3310 100DOPC H9R 4623 1.453 5.209 7.514 3.2729 -0.3909 -2.3393 100DOPC C210 4624 1.416 5.172 7.307 -0.2287 1.2424 -0.1492 100DOPC H10R 4625 1.523 5.182 7.285 1.2378 -3.6684 3.2088 100DOPC C211 4626 1.320 5.133 7.194 -0.2952 -0.2354 0.0362 100DOPC H11R 4627 1.213 5.137 7.226 -1.0575 -2.2670 -2.0085 100DOPC H11S 4628 1.346 5.031 7.159 0.4475 0.2786 -0.9799 100DOPC C212 4629 1.355 5.224 7.073 -0.8154 0.4101 0.5788 100DOPC H12R 4630 1.462 5.232 7.042 -1.0930 1.0457 -0.2682 100DOPC H12S 4631 1.318 5.329 7.076 0.3570 0.9899 -2.0359 100DOPC C213 4632 1.281 5.173 6.948 0.6349 -0.1073 0.4307 100DOPC H13R 4633 1.177 5.148 6.976 0.1710 -0.5722 -1.5958 100DOPC H13S 4634 1.335 5.079 6.923 0.6770 0.5186 -2.1125 100DOPC C214 4635 1.265 5.273 6.833 0.6276 -0.2799 0.2375 100DOPC H14R 4636 1.367 5.305 6.800 -0.0395 -1.1538 -3.1012 100DOPC H14S 4637 1.214 5.366 6.866 -1.2509 -0.8895 -0.8417 100DOPC C215 4638 1.206 5.217 6.707 0.0290 -0.1782 0.3078 100DOPC H15R 4639 1.263 5.124 6.684 -1.2490 -0.7241 -0.8437 100DOPC H15S 4640 1.231 5.291 6.628 1.1704 0.2525 1.0374 100DOPC C216 4641 1.060 5.187 6.731 -0.1313 -0.1575 0.5720 100DOPC H16R 4642 1.000 5.271 6.774 0.8770 -0.0855 1.8975 100DOPC H16S 4643 1.051 5.109 6.809 0.6490 0.2194 1.0482 100DOPC C217 4644 0.991 5.134 6.608 -0.0207 -0.4031 -0.1254 100DOPC H17R 4645 1.001 5.204 6.522 -0.2011 0.0473 0.2121 100DOPC H17S 4646 0.880 5.130 6.620 0.1081 -2.4398 0.9321 100DOPC C218 4647 1.042 4.997 6.563 -0.4364 0.1366 -0.0401 100DOPC H18R 4648 1.147 5.008 6.529 -0.2136 -0.1101 0.5424 100DOPC H18S 4649 0.981 4.947 6.485 -0.3006 1.7405 -1.2206 100DOPC H18T 4650 1.057 4.928 6.649 2.7230 -0.0182 -0.5809 100DOPC C33 4651 2.056 5.866 8.197 -0.9364 0.1406 0.2600 100DOPC H3X 4652 2.106 5.864 8.296 -0.3148 -1.7110 -0.0498 100DOPC H3Y 4653 1.981 5.949 8.192 -0.2698 0.7456 0.1618 100DOPC C34 4654 2.157 5.876 8.083 -0.5510 1.0411 -0.0382 100DOPC H4X 4655 2.205 5.977 8.085 -0.5091 1.0404 -0.6930 100DOPC H4Y 4656 2.108 5.861 7.984 -0.1819 -1.1443 0.0797 100DOPC C35 4657 2.281 5.789 8.094 0.5388 -0.0451 -0.0557 100DOPC H5X 4658 2.251 5.697 8.148 -3.7788 0.4655 -1.2442 100DOPC H5Y 4659 2.366 5.833 8.152 0.0166 1.1044 -0.1228 100DOPC C36 4660 2.347 5.744 7.963 0.2209 -0.0908 0.4766 100DOPC H6X 4661 2.271 5.718 7.886 0.0198 -0.5183 0.8173 100DOPC H6Y 4662 2.395 5.832 7.914 0.5891 -0.5948 -0.0818 100DOPC C37 4663 2.445 5.630 7.959 0.3313 -0.0494 -0.0305 100DOPC H7X 4664 2.519 5.632 8.041 2.4180 0.0216 -1.8142 100DOPC H7Y 4665 2.385 5.542 7.990 3.1384 -1.3449 2.2171 100DOPC C38 4666 2.514 5.621 7.826 -0.5296 -0.2864 0.5745 100DOPC H8X 4667 2.550 5.725 7.807 1.5185 -0.7695 1.4698 100DOPC H8Y 4668 2.438 5.607 7.747 -1.4125 4.2007 0.3509 100DOPC C39 4669 2.615 5.512 7.827 -0.0996 -0.2285 -0.3057 100DOPC H9X 4670 2.632 5.454 7.919 2.1554 -2.5228 -2.0170 100DOPC C310 4671 2.701 5.497 7.728 0.5339 -0.1159 0.0693 100DOPC H10X 4672 2.767 5.410 7.727 1.8008 0.7952 -1.6960 100DOPC C311 4673 2.711 5.563 7.594 -0.2685 0.2204 0.6006 100DOPC H11X 4674 2.616 5.555 7.537 0.1037 -0.3085 0.0476 100DOPC H11Y 4675 2.781 5.511 7.525 -1.4236 -0.2046 -0.2719 100DOPC C312 4676 2.749 5.715 7.596 -0.4992 0.3129 0.0953 100DOPC H12X 4677 2.858 5.715 7.617 -0.0399 -0.3268 -2.0657 100DOPC H12Y 4678 2.697 5.764 7.682 -0.3149 -0.6228 0.7562 100DOPC C313 4679 2.714 5.796 7.476 -0.2247 -0.2040 0.2702 100DOPC H13X 4680 2.783 5.766 7.394 -1.2868 -3.3925 0.4181 100DOPC H13Y 4681 2.615 5.767 7.434 0.2628 1.4044 -2.2096 100DOPC C314 4682 2.694 5.945 7.506 -0.1926 -0.0878 0.1069 100DOPC H14X 4683 2.636 5.949 7.601 -1.1047 -2.8314 -0.2502 100DOPC H14Y 4684 2.794 5.992 7.518 0.4247 -0.4711 -2.8705 100DOPC C315 4685 2.619 6.022 7.396 0.1039 0.3420 0.0976 100DOPC H15X 4686 2.521 5.975 7.371 -0.5456 1.7735 -0.1193 100DOPC H15Y 4687 2.688 6.030 7.310 -0.3988 -4.3656 -1.0476 100DOPC C316 4688 2.607 6.166 7.452 -0.5451 -0.2792 0.5663 100DOPC H16X 4689 2.562 6.172 7.554 -2.5325 -1.3602 -0.1941 100DOPC H16Y 4690 2.711 6.199 7.471 -0.3825 -1.9898 3.1536 100DOPC C317 4691 2.528 6.260 7.365 0.3365 0.0735 -0.1081 100DOPC H17X 4692 2.430 6.218 7.335 0.3624 -0.0296 -0.0489 100DOPC H17Y 4693 2.506 6.354 7.420 1.1853 1.5977 -2.2392 100DOPC C318 4694 2.595 6.304 7.236 -0.2469 0.5666 0.0078 100DOPC H18X 4695 2.520 6.333 7.160 -1.9816 -1.1026 0.9724 100DOPC H18Y 4696 2.671 6.385 7.246 -0.2396 0.5019 0.5400 100DOPC H18Z 4697 2.654 6.218 7.197 -0.7385 0.6405 -0.9208 101DOPC N 4698 5.624 11.575 9.079 0.5102 -0.4052 -0.2139 101DOPC C12 4699 5.591 11.441 9.031 -0.0971 -0.2237 -0.1627 101DOPC H12A 4700 5.487 11.419 9.051 -0.1063 -3.1316 -2.6884 101DOPC H12B 4701 5.652 11.370 9.084 1.4566 0.8137 -0.4773 101DOPC C13 4702 5.615 11.582 9.223 -0.2190 -0.1316 -0.1264 101DOPC H13A 4703 5.535 11.514 9.249 -1.3231 1.0455 -0.3633 101DOPC H13B 4704 5.711 11.562 9.267 -0.2199 0.5705 0.2068 101DOPC H13C 4705 5.576 11.681 9.242 -1.7077 -0.8771 0.8706 101DOPC C14 4706 5.533 11.675 9.010 0.2898 0.1194 -0.7834 101DOPC H14A 4707 5.434 11.677 9.052 0.1325 1.6236 -1.1959 101DOPC H14B 4708 5.554 11.777 9.037 -0.1133 -0.2039 0.8635 101DOPC H14C 4709 5.523 11.639 8.909 0.9878 -3.1330 0.1831 101DOPC C15 4710 5.766 11.610 9.030 -0.4380 0.4979 0.0693 101DOPC H15A 4711 5.796 11.701 9.080 -1.4066 0.5335 0.6021 101DOPC H15B 4712 5.770 11.615 8.922 -0.1299 -1.1274 -0.0265 101DOPC H15C 4713 5.835 11.530 9.052 0.2282 -0.0778 -3.4763 101DOPC C11 4714 5.615 11.412 8.883 -0.0593 -0.0492 0.0276 101DOPC H11A 4715 5.568 11.313 8.864 -1.1613 0.4229 0.2502 101DOPC H11B 4716 5.568 11.480 8.809 1.6191 1.0684 -0.0708 101DOPC P 4717 5.822 11.263 8.865 -0.0666 0.3053 0.5536 101DOPC O13 4718 5.772 11.208 8.996 0.0279 -0.0581 0.3419 101DOPC O14 4719 5.972 11.285 8.861 0.2508 -0.2262 0.1277 101DOPC O12 4720 5.762 11.405 8.850 0.4179 0.3497 -0.2628 101DOPC O11 4721 5.762 11.189 8.738 0.2330 0.3447 0.0738 101DOPC C1 4722 5.717 11.267 8.625 -0.8190 0.3128 0.1273 101DOPC HA 4723 5.776 11.360 8.620 -1.8611 0.9145 -2.3758 101DOPC HB 4724 5.610 11.297 8.636 -1.0950 -0.1929 -1.0482 101DOPC C2 4725 5.730 11.183 8.499 0.0551 0.1824 -0.1068 101DOPC HS 4726 5.695 11.233 8.406 -1.4559 0.1550 0.4297 101DOPC O21 4727 5.673 11.051 8.519 0.4769 -0.6452 -0.2184 101DOPC C21 4728 5.548 11.045 8.470 -0.3851 -0.2028 0.0824 101DOPC O22 4729 5.498 11.131 8.401 0.2885 -0.0335 0.3738 101DOPC C22 4730 5.479 10.911 8.502 0.7892 -0.7699 -0.2483 101DOPC H2R 4731 5.382 10.910 8.448 1.4602 -0.5794 -1.4845 101DOPC H2S 4732 5.456 10.918 8.611 0.1394 0.0975 -0.4329 101DOPC C3 4733 5.884 11.163 8.463 0.0698 0.5610 -0.9792 101DOPC HX 4734 5.934 11.114 8.550 -3.8127 -0.3469 0.9923 101DOPC HY 4735 5.934 11.262 8.447 -0.7161 1.2237 0.4847 101DOPC O31 4736 5.885 11.086 8.337 -0.6440 -0.3625 -0.4243 101DOPC C31 4737 5.912 10.961 8.351 -0.1910 0.0577 -0.1542 101DOPC O32 4738 5.921 10.896 8.458 0.3080 -0.1348 -0.1687 101DOPC C32 4739 5.928 10.904 8.215 0.4264 -0.8100 0.8484 101DOPC H2X 4740 6.038 10.916 8.210 0.3003 1.9807 3.0437 101DOPC H2Y 4741 5.899 10.796 8.216 -1.7101 -0.3094 -0.1566 101DOPC C23 4742 5.566 10.791 8.468 0.0419 -0.2723 -0.1687 101DOPC H3R 4743 5.526 10.696 8.508 -0.6504 -0.4599 -1.2779 101DOPC H3S 4744 5.672 10.804 8.499 -0.2331 2.4399 -0.0704 101DOPC C24 4745 5.569 10.777 8.315 -0.9883 0.0877 -0.7171 101DOPC H4R 4746 5.616 10.861 8.259 -0.1227 -0.8057 -1.3677 101DOPC H4S 4747 5.469 10.790 8.267 -0.9323 0.7278 -0.6672 101DOPC C25 4748 5.628 10.645 8.262 -0.0886 0.4957 0.1895 101DOPC H5R 4749 5.559 10.567 8.302 1.9601 -1.2700 0.5086 101DOPC H5S 4750 5.721 10.623 8.318 -0.4102 0.6002 0.7658 101DOPC C26 4751 5.646 10.629 8.106 0.3652 -0.5002 -0.3612 101DOPC H6R 4752 5.677 10.524 8.082 -2.1067 -0.8429 -2.5286 101DOPC H6S 4753 5.722 10.706 8.080 -0.8207 1.3707 1.5180 101DOPC C27 4754 5.522 10.646 8.024 -0.1902 -0.5821 0.3552 101DOPC H7R 4755 5.480 10.746 8.044 -0.1273 -0.3694 -0.5469 101DOPC H7S 4756 5.443 10.577 8.062 -0.3496 1.1365 3.4369 101DOPC C28 4757 5.536 10.633 7.869 -0.0076 -0.1250 -0.3052 101DOPC H8R 4758 5.457 10.699 7.827 0.5379 1.0231 0.4353 101DOPC H8S 4759 5.504 10.533 7.831 -0.6341 0.3120 -0.9603 101DOPC C29 4760 5.677 10.657 7.818 0.2187 0.1068 -0.0334 101DOPC H9R 4761 5.756 10.623 7.886 0.3671 -1.0511 -0.7562 101DOPC C210 4762 5.716 10.708 7.696 -0.1763 0.1829 0.0591 101DOPC H10R 4763 5.819 10.691 7.662 -0.2822 2.9141 -1.9098 101DOPC C211 4764 5.628 10.769 7.590 -0.1454 0.6004 -0.1201 101DOPC H11R 4765 5.689 10.836 7.526 -0.0682 0.3984 -0.2608 101DOPC H11S 4766 5.543 10.823 7.636 -1.2239 0.6983 -2.0835 101DOPC C212 4767 5.558 10.657 7.504 0.1030 -0.4824 -0.1848 101DOPC H12R 4768 5.508 10.711 7.421 0.7653 -0.5564 -0.6374 101DOPC H12S 4769 5.491 10.599 7.571 1.7892 -0.8308 1.2642 101DOPC C213 4770 5.649 10.552 7.436 -0.3041 -0.1476 -0.3002 101DOPC H13R 4771 5.692 10.479 7.509 -1.1042 -1.1934 -0.8605 101DOPC H13S 4772 5.732 10.593 7.374 -0.0129 0.9541 0.7603 101DOPC C214 4773 5.572 10.465 7.330 0.3585 0.2452 0.0572 101DOPC H14R 4774 5.533 10.530 7.248 0.0430 -2.5617 -2.2154 101DOPC H14S 4775 5.487 10.410 7.377 0.9356 0.5649 1.5227 101DOPC C215 4776 5.652 10.350 7.262 0.2576 0.4884 0.2580 101DOPC H15R 4777 5.671 10.265 7.331 0.9775 -0.0404 -0.5596 101DOPC H15S 4778 5.752 10.380 7.223 -0.4195 -1.0181 -2.9307 101DOPC C216 4779 5.583 10.285 7.145 0.5197 -0.3035 0.4105 101DOPC H16R 4780 5.481 10.260 7.180 0.0104 0.7825 -0.2459 101DOPC H16S 4781 5.631 10.187 7.124 2.5213 0.4113 1.3936 101DOPC C217 4782 5.566 10.372 7.019 0.7137 -0.0994 -0.1055 101DOPC H17R 4783 5.666 10.396 6.975 1.1331 -0.7087 0.4940 101DOPC H17S 4784 5.513 10.464 7.049 0.4725 -0.2391 -0.1026 101DOPC C218 4785 5.490 10.307 6.912 0.0485 -0.3303 -0.6274 101DOPC H18R 4786 5.545 10.218 6.874 -1.6677 -0.7876 -2.1634 101DOPC H18S 4787 5.467 10.376 6.828 -0.6815 -1.2082 -1.1705 101DOPC H18T 4788 5.391 10.270 6.944 -0.7623 1.3130 -1.1222 101DOPC C33 4789 5.864 10.983 8.087 0.3150 -0.0630 -0.7161 101DOPC H3X 4790 5.901 11.087 8.083 -1.2210 0.5943 0.9787 101DOPC H3Y 4791 5.753 10.973 8.082 0.3539 -1.0540 -0.0004 101DOPC C34 4792 5.925 10.926 7.961 -0.5969 0.6583 -0.2926 101DOPC H4X 4793 5.883 10.991 7.882 -1.5830 0.2324 -0.1287 101DOPC H4Y 4794 5.881 10.826 7.940 0.4535 0.0969 0.1108 101DOPC C35 4795 6.076 10.933 7.935 0.4092 0.5182 -0.2622 101DOPC H5X 4796 6.125 10.867 8.010 -2.1805 -0.5187 0.6509 101DOPC H5Y 4797 6.114 11.033 7.966 -0.2756 1.0443 -1.0742 101DOPC C36 4798 6.139 10.903 7.799 0.1489 -0.0545 0.2443 101DOPC H6X 4799 6.099 10.808 7.759 -1.0596 0.3430 0.4544 101DOPC H6Y 4800 6.093 10.975 7.728 -0.6307 -0.1592 0.6213 101DOPC C37 4801 6.289 10.903 7.798 -0.6330 -0.1517 -0.0683 101DOPC H7X 4802 6.331 10.835 7.875 -0.8856 -0.6904 -0.3953 101DOPC H7Y 4803 6.316 10.856 7.701 -0.4622 0.5330 -0.3568 101DOPC C38 4804 6.350 11.041 7.794 -0.2729 0.3195 -0.1284 101DOPC H8X 4805 6.315 11.087 7.889 1.9966 -0.9496 1.4053 101DOPC H8Y 4806 6.307 11.101 7.711 0.1524 -1.1789 -1.4640 101DOPC C39 4807 6.506 11.053 7.789 0.5677 0.0372 0.1310 101DOPC H9X 4808 6.557 11.039 7.885 -1.0115 -0.6041 0.9079 101DOPC C310 4809 6.583 11.099 7.691 -0.0883 0.3817 0.1625 101DOPC H10X 4810 6.688 11.113 7.720 0.2462 -0.4672 -0.6013 101DOPC C311 4811 6.533 11.120 7.551 -0.0737 -0.4075 -0.1212 101DOPC H11X 4812 6.612 11.161 7.484 0.8642 2.0820 2.3164 101DOPC H11Y 4813 6.456 11.201 7.549 -1.5558 -1.7645 -0.1760 101DOPC C312 4814 6.464 11.004 7.480 0.0720 0.5468 0.1200 101DOPC H12X 4815 6.359 11.001 7.518 -0.7475 -3.0175 -1.9774 101DOPC H12Y 4816 6.516 10.908 7.498 1.7763 1.4193 -0.0112 101DOPC C313 4817 6.441 11.020 7.329 -0.6686 0.2540 0.1284 101DOPC H13X 4818 6.380 10.930 7.302 0.0211 -0.1140 -0.2310 101DOPC H13Y 4819 6.392 11.114 7.296 -0.0971 -0.3425 -2.6400 101DOPC C314 4820 6.567 10.994 7.236 0.7428 0.0208 -0.4089 101DOPC H14X 4821 6.661 11.039 7.276 0.3707 -1.3075 2.1856 101DOPC H14Y 4822 6.601 10.889 7.239 -2.0142 -0.9355 0.4048 101DOPC C315 4823 6.542 11.035 7.091 0.4243 0.4766 -0.1303 101DOPC H15X 4824 6.522 11.143 7.098 0.9446 0.4750 1.9640 101DOPC H15Y 4825 6.451 10.976 7.066 1.3208 -1.8322 1.6244 101DOPC C316 4826 6.655 10.994 6.997 -0.3351 -0.6448 -0.2983 101DOPC H16X 4827 6.706 10.902 7.034 -0.9488 -0.7122 0.3979 101DOPC H16Y 4828 6.619 10.967 6.895 -1.6226 -0.0498 -0.0142 101DOPC C317 4829 6.763 11.102 6.980 -0.4348 0.7101 0.0179 101DOPC H17X 4830 6.806 11.118 7.081 1.1015 -2.9499 0.0997 101DOPC H17Y 4831 6.839 11.059 6.912 -1.4934 1.7654 -1.9124 101DOPC C318 4832 6.716 11.226 6.913 0.2609 1.1267 0.2289 101DOPC H18X 4833 6.666 11.204 6.817 -0.2485 2.5251 0.1469 101DOPC H18Y 4834 6.660 11.294 6.981 -0.6603 0.4004 0.2066 101DOPC H18Z 4835 6.807 11.283 6.882 0.9587 1.4341 2.6387 102DOPC N 4836 5.493 2.665 8.893 -0.1638 0.0756 -0.1147 102DOPC C12 4837 5.626 2.728 8.843 0.1964 0.0004 0.1280 102DOPC H12A 4838 5.706 2.704 8.912 -0.8675 -1.1152 1.0077 102DOPC H12B 4839 5.627 2.836 8.840 3.2843 0.1012 0.8439 102DOPC C13 4840 5.470 2.730 9.028 -1.1901 0.0814 0.9499 102DOPC H13A 4841 5.460 2.835 9.007 0.0142 0.0638 0.2145 102DOPC H13B 4842 5.385 2.694 9.085 -1.0218 -0.7718 0.6842 102DOPC H13C 4843 5.557 2.716 9.090 -0.2856 -2.6190 -0.7192 102DOPC C14 4844 5.513 2.513 8.913 0.0873 0.1609 0.2698 102DOPC H14A 4845 5.515 2.462 8.818 3.1055 -0.8772 0.7532 102DOPC H14B 4846 5.601 2.489 8.972 -0.5008 -0.5319 0.8833 102DOPC H14C 4847 5.434 2.466 8.969 -0.4084 0.9456 0.2315 102DOPC C15 4848 5.378 2.698 8.804 0.4494 0.9267 0.0099 102DOPC H15A 4849 5.402 2.676 8.701 -0.0021 -1.5056 0.3479 102DOPC H15B 4850 5.346 2.801 8.807 0.7258 1.0792 -1.5480 102DOPC H15C 4851 5.287 2.644 8.827 0.9807 -0.3760 -0.8196 102DOPC C11 4852 5.667 2.680 8.706 0.1529 -0.3280 -0.4467 102DOPC H11A 4853 5.700 2.574 8.699 1.1321 -0.1912 1.5294 102DOPC H11B 4854 5.587 2.698 8.631 0.6427 1.3816 -0.5950 102DOPC P 4855 5.925 2.739 8.680 -0.0110 -0.1479 0.2464 102DOPC O13 4856 5.953 2.658 8.799 -0.4591 0.3748 -0.7387 102DOPC O14 4857 6.005 2.860 8.657 -0.3855 0.2484 -0.3563 102DOPC O12 4858 5.773 2.775 8.669 0.0200 -0.5367 0.5064 102DOPC O11 4859 5.938 2.645 8.558 0.1259 0.2565 0.0105 102DOPC C1 4860 5.877 2.660 8.434 0.2594 -0.1683 -0.4529 102DOPC HA 4861 5.798 2.739 8.439 -1.4674 -1.7402 -1.6113 102DOPC HB 4862 5.825 2.565 8.407 -0.6685 -0.1467 1.1007 102DOPC C2 4863 5.967 2.690 8.314 -0.8183 0.1864 0.1407 102DOPC HS 4864 6.007 2.791 8.335 -0.1408 -0.6124 3.1995 102DOPC O21 4865 5.894 2.690 8.188 -0.4119 0.0046 -0.4485 102DOPC C21 4866 5.825 2.796 8.159 0.0837 -0.7004 0.3897 102DOPC O22 4867 5.793 2.881 8.236 -0.1242 -0.1571 -0.5496 102DOPC C22 4868 5.795 2.807 8.012 -0.1522 0.1795 0.8606 102DOPC H2R 4869 5.755 2.711 7.972 -1.6496 0.6206 1.2378 102DOPC H2S 4870 5.893 2.819 7.961 -0.9750 -0.4474 -0.9635 102DOPC C3 4871 6.085 2.584 8.321 -0.0566 -0.0757 0.7321 102DOPC HX 4872 6.038 2.483 8.321 -1.4824 0.5501 -0.7188 102DOPC HY 4873 6.137 2.582 8.419 -1.7233 -0.1436 1.6623 102DOPC O31 4874 6.175 2.589 8.203 0.0473 0.2905 0.2881 102DOPC C31 4875 6.289 2.658 8.225 -0.4197 0.2966 0.0485 102DOPC O32 4876 6.321 2.709 8.330 -0.2283 0.0920 -0.5677 102DOPC C32 4877 6.369 2.669 8.100 -0.4337 0.0002 0.0778 102DOPC H2X 4878 6.361 2.567 8.056 1.1868 -0.1092 0.0005 102DOPC H2Y 4879 6.331 2.746 8.029 -0.4285 -4.2062 -5.1171 102DOPC C23 4880 5.687 2.915 7.977 0.1927 -0.0536 -0.1397 102DOPC H3R 4881 5.724 3.020 7.971 0.1394 -0.1051 -4.1680 102DOPC H3S 4882 5.602 2.912 8.048 -1.8344 -1.3095 -2.4642 102DOPC C24 4883 5.614 2.886 7.849 0.1733 0.0750 0.2112 102DOPC H4R 4884 5.556 2.791 7.853 -1.0589 0.8406 2.9382 102DOPC H4S 4885 5.682 2.871 7.762 1.0244 1.3287 0.6391 102DOPC C25 4886 5.510 2.994 7.806 -0.5143 0.3620 -0.2804 102DOPC H5R 4887 5.566 3.085 7.777 2.1763 -1.7208 -2.0713 102DOPC H5S 4888 5.460 3.018 7.903 0.5928 1.4228 0.0412 102DOPC C26 4889 5.421 2.948 7.696 1.3305 -0.1522 0.0936 102DOPC H6R 4890 5.365 2.853 7.708 -0.3758 0.7098 -0.5739 102DOPC H6S 4891 5.477 2.926 7.603 -0.0080 -0.1896 -0.7273 102DOPC C27 4892 5.315 3.055 7.671 0.4904 0.2242 -0.2231 102DOPC H7R 4893 5.362 3.146 7.626 0.3919 0.3018 -0.1692 102DOPC H7S 4894 5.264 3.088 7.764 -3.8217 -0.0556 -2.2499 102DOPC C28 4895 5.205 3.019 7.569 0.0867 -0.1490 0.0213 102DOPC H8R 4896 5.245 2.994 7.469 2.3517 1.1142 0.5416 102DOPC H8S 4897 5.139 3.108 7.560 0.3824 0.0818 0.0989 102DOPC C29 4898 5.112 2.906 7.618 -0.5482 0.7596 0.2673 102DOPC H9R 4899 5.128 2.875 7.722 0.4615 0.2103 -0.0423 102DOPC C210 4900 5.027 2.834 7.543 0.0728 -0.7295 0.7291 102DOPC H10R 4901 4.968 2.753 7.588 -1.0222 -0.4347 -0.1505 102DOPC C211 4902 5.000 2.841 7.391 -0.0470 -0.4056 -0.6215 102DOPC H11R 4903 4.897 2.881 7.382 0.6290 1.3316 -1.0543 102DOPC H11S 4904 5.000 2.742 7.340 0.4848 0.5616 -2.5693 102DOPC C212 4905 5.077 2.931 7.299 0.1055 -0.4080 0.0782 102DOPC H12R 4906 5.183 2.898 7.288 -0.6212 -2.6173 -0.9002 102DOPC H12S 4907 5.082 3.035 7.338 -0.7213 0.7236 -2.5881 102DOPC C213 4908 5.018 2.921 7.157 -0.7490 0.5720 -0.1192 102DOPC H13R 4909 4.918 2.968 7.158 -1.0151 0.0024 0.7697 102DOPC H13S 4910 5.014 2.817 7.119 -0.3038 1.6055 -3.2893 102DOPC C214 4911 5.102 3.003 7.063 -0.5351 -0.2368 -0.5924 102DOPC H14R 4912 5.201 2.956 7.046 -0.3030 -0.3020 0.8045 102DOPC H14S 4913 5.117 3.107 7.100 -2.8542 0.4267 -1.3393 102DOPC C215 4914 5.027 3.024 6.933 -0.2548 -0.5832 0.0354 102DOPC H15R 4915 4.947 3.100 6.944 -0.4572 -0.9191 1.0191 102DOPC H15S 4916 4.971 2.932 6.905 -1.0862 -0.4748 1.2515 102DOPC C216 4917 5.125 3.058 6.819 -0.3809 -0.0740 0.3676 102DOPC H16R 4918 5.214 2.992 6.828 1.1052 1.5403 -1.3793 102DOPC H16S 4919 5.181 3.149 6.850 0.5130 -1.1993 2.2439 102DOPC C217 4920 5.055 3.078 6.682 0.5293 0.6351 -0.5214 102DOPC H17R 4921 4.992 3.169 6.690 -1.7530 -0.6946 -2.2023 102DOPC H17S 4922 4.989 2.990 6.666 -0.0975 1.0749 -0.3662 102DOPC C218 4923 5.152 3.089 6.571 -0.4852 -0.1764 0.1837 102DOPC H18R 4924 5.206 2.992 6.566 -2.4488 -1.2759 -1.8689 102DOPC H18S 4925 5.224 3.172 6.585 0.1666 -0.4195 -1.4737 102DOPC H18T 4926 5.098 3.104 6.474 0.7298 1.0239 -0.3295 102DOPC C33 4927 6.515 2.693 8.132 0.2168 -1.1307 0.1990 102DOPC H3X 4928 6.555 2.620 8.206 -0.2389 0.0246 1.6464 102DOPC H3Y 4929 6.530 2.792 8.179 -0.9436 0.1504 -1.9744 102DOPC C34 4930 6.594 2.692 8.004 0.4597 0.6812 0.1114 102DOPC H4X 4931 6.697 2.729 8.021 0.5668 0.6657 -0.4629 102DOPC H4Y 4932 6.547 2.759 7.929 -0.3813 -0.6772 -0.6258 102DOPC C35 4933 6.600 2.548 7.933 -0.4681 0.2747 0.8717 102DOPC H5X 4934 6.497 2.512 7.915 0.3916 -2.0163 0.1879 102DOPC H5Y 4935 6.650 2.480 8.005 -0.0163 0.4876 0.7684 102DOPC C36 4936 6.673 2.553 7.796 1.0261 -0.2658 -0.9449 102DOPC H6X 4937 6.773 2.601 7.802 0.5565 0.5168 2.1623 102DOPC H6Y 4938 6.692 2.449 7.761 -2.0937 -0.9977 -0.7902 102DOPC C37 4939 6.596 2.622 7.686 0.7307 0.5747 -0.8582 102DOPC H7X 4940 6.584 2.730 7.712 -0.9864 0.4526 -1.0144 102DOPC H7Y 4941 6.657 2.612 7.594 0.4996 -2.0467 -0.8052 102DOPC C38 4942 6.454 2.568 7.654 0.3639 0.1316 0.2530 102DOPC H8X 4943 6.402 2.582 7.752 1.4750 -0.7803 1.0050 102DOPC H8Y 4944 6.470 2.461 7.626 0.4335 0.3407 -0.5273 102DOPC C39 4945 6.373 2.641 7.555 0.7482 -0.2431 -0.0986 102DOPC H9X 4946 6.367 2.749 7.575 -0.5509 0.1342 -2.1915 102DOPC C310 4947 6.308 2.594 7.450 0.1717 0.2706 -0.0857 102DOPC H10X 4948 6.260 2.666 7.382 -2.0801 0.3696 1.4923 102DOPC C311 4949 6.290 2.453 7.405 0.2510 -0.2852 -0.3112 102DOPC H11X 4950 6.183 2.437 7.380 0.0413 -0.3539 0.6032 102DOPC H11Y 4951 6.307 2.396 7.498 -2.8461 -0.0096 0.5191 102DOPC C312 4952 6.375 2.401 7.284 -0.1382 -0.4800 0.1744 102DOPC H12X 4953 6.483 2.409 7.310 0.9689 -0.2982 -3.8270 102DOPC H12Y 4954 6.346 2.462 7.196 -1.4564 -1.2698 0.0446 102DOPC C313 4955 6.345 2.250 7.255 0.0987 -0.2434 -0.5519 102DOPC H13X 4956 6.359 2.194 7.350 -1.2249 1.0823 0.4568 102DOPC H13Y 4957 6.235 2.239 7.240 0.1627 1.7706 -3.0634 102DOPC C314 4958 6.418 2.190 7.130 0.1019 -0.0902 0.6582 102DOPC H14X 4959 6.397 2.266 7.052 1.3169 -1.1731 -0.7778 102DOPC H14Y 4960 6.527 2.183 7.148 0.2835 1.4146 0.2472 102DOPC C315 4961 6.357 2.061 7.060 -0.0369 -0.4607 -0.4177 102DOPC H15X 4962 6.246 2.068 7.058 -0.0211 -0.0550 -0.1310 102DOPC H15Y 4963 6.370 1.974 7.127 1.7767 -0.5001 -0.7600 102DOPC C316 4964 6.412 2.040 6.918 -0.3287 -0.3655 -0.2156 102DOPC H16X 4965 6.335 1.977 6.870 -1.6280 0.0500 1.2602 102DOPC H16Y 4966 6.412 2.137 6.863 0.8332 0.9674 1.9732 102DOPC C317 4967 6.551 1.975 6.906 -0.5720 -0.7807 0.3351 102DOPC H17X 4968 6.632 2.042 6.943 0.2962 -0.6766 -1.6167 102DOPC H17Y 4969 6.562 1.882 6.965 1.1833 -0.1184 1.1031 102DOPC C318 4970 6.586 1.929 6.758 -0.6458 0.1704 -0.0018 102DOPC H18X 4971 6.595 2.022 6.698 0.4626 0.1092 0.0386 102DOPC H18Y 4972 6.672 1.858 6.758 1.4459 2.5834 0.5133 102DOPC H18Z 4973 6.492 1.883 6.722 -1.1644 1.4449 -0.3324 103DOPC N 4974 2.755 2.588 8.893 0.2781 0.1030 -0.1746 103DOPC C12 4975 2.744 2.479 8.789 -0.2085 0.0897 0.0549 103DOPC H12A 4976 2.649 2.429 8.784 -0.4221 0.5826 -1.4669 103DOPC H12B 4977 2.823 2.408 8.804 0.5440 0.9984 0.5248 103DOPC C13 4978 2.788 2.525 9.024 -0.3352 0.9589 -0.4646 103DOPC H13A 4979 2.768 2.592 9.107 -1.5797 0.1091 -0.0535 103DOPC H13B 4980 2.716 2.445 9.033 0.8635 -0.3733 -2.0326 103DOPC H13C 4981 2.886 2.479 9.027 -0.4358 0.6729 -1.2217 103DOPC C14 4982 2.627 2.665 8.907 -0.2136 -0.4744 0.4008 103DOPC H14A 4983 2.542 2.602 8.928 0.7562 -2.2590 -0.7377 103DOPC H14B 4984 2.633 2.743 8.982 0.5934 0.3616 -0.5021 103DOPC H14C 4985 2.611 2.716 8.813 -2.0159 -0.2469 0.7938 103DOPC C15 4986 2.870 2.691 8.874 0.4884 0.5905 0.2056 103DOPC H15A 4987 2.961 2.636 8.892 -0.0860 -0.3529 0.3351 103DOPC H15B 4988 2.861 2.771 8.945 3.8801 1.5720 -0.3147 103DOPC H15C 4989 2.874 2.734 8.775 1.2829 -1.4285 -0.7001 103DOPC C11 4990 2.751 2.537 8.645 -0.0200 -0.1744 -0.0662 103DOPC H11A 4991 2.842 2.598 8.625 0.3786 -0.9007 -0.5208 103DOPC H11B 4992 2.757 2.454 8.570 0.7876 0.9008 -1.2291 103DOPC P 4993 2.503 2.563 8.562 -0.6265 0.4326 0.3463 103DOPC O13 4994 2.387 2.654 8.587 0.5417 -0.2209 -0.5195 103DOPC O14 4995 2.490 2.420 8.614 0.3800 0.6382 0.3757 103DOPC O12 4996 2.641 2.624 8.617 0.4582 0.1872 0.1283 103DOPC O11 4997 2.523 2.552 8.408 0.0005 0.0939 -0.1432 103DOPC C1 4998 2.614 2.647 8.351 0.3504 0.2998 -0.0638 103DOPC HA 4999 2.717 2.627 8.388 -0.4430 0.4663 2.4497 103DOPC HB 5000 2.597 2.753 8.379 2.8546 0.6345 0.4714 103DOPC C2 5001 2.625 2.643 8.204 -0.0226 -0.3104 0.9888 103DOPC HS 5002 2.657 2.737 8.154 -3.5792 -0.1850 -1.3835 103DOPC O21 5003 2.503 2.611 8.141 -0.0061 -0.2851 -0.0223 103DOPC C21 5004 2.425 2.713 8.119 -0.5429 -0.0072 0.1777 103DOPC O22 5005 2.449 2.830 8.148 -0.1391 0.4179 0.0386 103DOPC C22 5006 2.301 2.671 8.044 -0.3020 -1.3029 -0.3273 103DOPC H2R 5007 2.227 2.752 8.061 0.8568 -0.5442 1.2803 103DOPC H2S 5008 2.267 2.575 8.088 2.9520 -2.6613 -0.5102 103DOPC C3 5009 2.745 2.546 8.161 0.1851 0.0446 0.6844 103DOPC HX 5010 2.732 2.446 8.207 -0.2784 0.0920 0.6583 103DOPC HY 5011 2.845 2.584 8.191 -0.1789 0.4399 1.4128 103DOPC O31 5012 2.744 2.536 8.012 -0.1208 -0.8218 -0.2054 103DOPC C31 5013 2.858 2.491 7.955 -0.0758 0.1644 0.3165 103DOPC O32 5014 2.946 2.448 8.021 -0.3149 0.9308 -0.2523 103DOPC C32 5015 2.848 2.511 7.799 0.0665 0.7732 0.5506 103DOPC H2X 5016 2.749 2.556 7.777 -0.9850 -1.6281 0.1205 103DOPC H2Y 5017 2.919 2.588 7.761 0.1387 0.8531 0.8454 103DOPC C23 5018 2.321 2.632 7.893 0.3205 0.5059 -0.3610 103DOPC H3R 5019 2.382 2.715 7.850 2.2058 0.2159 1.5635 103DOPC H3S 5020 2.223 2.631 7.841 0.8653 0.5992 -1.4261 103DOPC C24 5021 2.399 2.502 7.878 0.3345 -0.3448 0.9636 103DOPC H4R 5022 2.356 2.440 7.960 -0.7375 -1.9780 -0.7546 103DOPC H4S 5023 2.506 2.531 7.888 0.9006 -1.7922 -0.4702 103DOPC C25 5024 2.379 2.439 7.746 -0.2127 0.7926 0.4583 103DOPC H5R 5025 2.401 2.521 7.675 2.0974 1.2813 1.6360 103DOPC H5S 5026 2.274 2.406 7.732 -0.5987 1.9233 0.5429 103DOPC C26 5027 2.467 2.317 7.716 0.5228 0.2038 -0.8359 103DOPC H6R 5028 2.410 2.240 7.772 -1.0323 2.1347 0.3414 103DOPC H6S 5029 2.575 2.334 7.735 0.4741 1.8382 -1.8124 103DOPC C27 5030 2.462 2.264 7.565 -0.0021 0.1379 -0.5663 103DOPC H7R 5031 2.365 2.217 7.539 1.0955 -1.6597 -1.6504 103DOPC H7S 5032 2.543 2.189 7.557 1.4246 1.5849 -0.3082 103DOPC C28 5033 2.480 2.360 7.449 0.1926 0.0855 0.2216 103DOPC H8R 5034 2.576 2.414 7.464 1.2454 -0.8200 -2.5638 103DOPC H8S 5035 2.397 2.433 7.457 1.2658 1.8271 -2.7792 103DOPC C29 5036 2.463 2.308 7.313 -0.4351 0.7734 0.2323 103DOPC H9R 5037 2.372 2.248 7.292 -0.2333 0.8787 -1.0304 103DOPC C210 5038 2.546 2.326 7.206 0.1126 0.2192 0.8760 103DOPC H10R 5039 2.528 2.272 7.112 -0.8269 -1.6372 2.0658 103DOPC C211 5040 2.678 2.395 7.205 -0.2417 0.2582 -0.6428 103DOPC H11R 5041 2.683 2.485 7.270 1.2017 -1.0094 1.1018 103DOPC H11S 5042 2.690 2.441 7.104 -0.6210 -1.0287 -1.2942 103DOPC C212 5043 2.798 2.296 7.228 -0.3410 -0.3471 -0.2296 103DOPC H12R 5044 2.818 2.226 7.143 2.5511 0.7371 -0.5422 103DOPC H12S 5045 2.781 2.223 7.311 -1.9137 -1.1527 -1.2010 103DOPC C213 5046 2.927 2.374 7.240 -0.0738 0.2205 0.7609 103DOPC H13R 5047 2.930 2.432 7.334 -0.2981 2.3495 -0.4871 103DOPC H13S 5048 2.929 2.439 7.150 1.5993 -0.6620 0.0989 103DOPC C214 5049 3.048 2.272 7.235 0.4201 -0.3534 0.6898 103DOPC H14R 5050 3.039 2.210 7.143 -2.3894 1.4421 -0.3766 103DOPC H14S 5051 3.035 2.202 7.321 -2.2166 0.8364 1.3512 103DOPC C215 5052 3.189 2.338 7.251 0.3704 -0.3416 -0.2954 103DOPC H15R 5053 3.194 2.381 7.354 1.1541 1.6870 -1.1290 103DOPC H15S 5054 3.194 2.414 7.171 -0.6767 -0.0090 -0.0744 103DOPC C216 5055 3.305 2.242 7.234 -0.4832 -0.0135 -0.2125 103DOPC H16R 5056 3.291 2.185 7.140 -0.0497 -0.3567 -0.0740 103DOPC H16S 5057 3.294 2.158 7.306 0.3348 0.2505 0.2397 103DOPC C217 5058 3.442 2.305 7.231 -0.1611 -0.2348 -0.2380 103DOPC H17R 5059 3.454 2.387 7.304 -0.0888 0.1650 -0.6971 103DOPC H17S 5060 3.455 2.353 7.132 2.0345 -1.7559 -0.7659 103DOPC C218 5061 3.559 2.206 7.252 -0.2967 0.3270 -0.1710 103DOPC H18R 5062 3.542 2.129 7.174 1.6452 -1.3555 0.9550 103DOPC H18S 5063 3.544 2.164 7.354 0.6349 1.7518 0.5840 103DOPC H18T 5064 3.657 2.258 7.248 -0.4222 0.4987 -1.7923 103DOPC C33 5065 2.867 2.368 7.723 0.0197 -0.4497 -0.3170 103DOPC H3X 5066 2.829 2.399 7.624 0.9416 1.7063 -0.0612 103DOPC H3Y 5067 2.805 2.287 7.767 -0.5347 0.9023 1.5628 103DOPC C34 5068 3.018 2.331 7.709 0.0931 -0.1957 0.0635 103DOPC H4X 5069 3.026 2.237 7.649 0.6476 1.1990 -2.1783 103DOPC H4Y 5070 3.052 2.311 7.813 -2.2077 -0.2468 0.8501 103DOPC C35 5071 3.111 2.429 7.642 0.1322 -0.1209 0.5051 103DOPC H5X 5072 3.103 2.528 7.691 1.1948 -0.6163 1.7314 103DOPC H5Y 5073 3.088 2.434 7.533 0.1333 0.8077 0.5445 103DOPC C36 5074 3.253 2.370 7.647 0.2945 0.2033 0.0024 103DOPC H6X 5075 3.274 2.342 7.752 -1.5712 -0.4463 0.2257 103DOPC H6Y 5076 3.255 2.276 7.588 -0.2778 0.6358 -0.7220 103DOPC C37 5077 3.370 2.464 7.610 0.4917 0.3016 0.0590 103DOPC H7X 5078 3.338 2.501 7.510 -1.5547 -0.3787 0.4123 103DOPC H7Y 5079 3.369 2.553 7.676 -0.8984 -0.0842 0.5967 103DOPC C38 5080 3.515 2.400 7.606 0.1698 0.1128 -0.3282 103DOPC H8X 5081 3.568 2.468 7.537 -0.5280 0.1216 -0.8651 103DOPC H8Y 5082 3.497 2.306 7.549 -1.2894 0.3637 -0.3167 103DOPC C39 5083 3.596 2.371 7.730 0.4109 -1.1556 -0.0509 103DOPC H9X 5084 3.526 2.339 7.809 -1.6187 -1.8677 -2.0054 103DOPC C310 5085 3.728 2.381 7.757 -0.0112 -0.1652 0.3269 103DOPC H10X 5086 3.761 2.358 7.859 1.2040 0.8598 0.2048 103DOPC C311 5087 3.836 2.432 7.667 -0.4122 0.2062 -0.2107 103DOPC H11X 5088 3.933 2.433 7.722 -1.2524 0.9621 1.3265 103DOPC H11Y 5089 3.816 2.531 7.622 -1.1330 -0.5688 -1.6720 103DOPC C312 5090 3.859 2.333 7.540 0.3812 -0.4262 -0.1051 103DOPC H12X 5091 3.767 2.333 7.477 -1.4332 -0.9704 2.3582 103DOPC H12Y 5092 3.874 2.228 7.572 0.4140 -0.1123 0.9651 103DOPC C313 5093 3.981 2.379 7.463 0.2973 -0.0389 0.1471 103DOPC H13X 5094 3.968 2.482 7.424 -0.2166 -0.2695 -0.2969 103DOPC H13Y 5095 4.072 2.371 7.527 0.3807 -1.0775 -0.0772 103DOPC C314 5096 3.999 2.289 7.340 0.8332 0.0188 1.2544 103DOPC H14X 5097 4.016 2.182 7.366 -0.4104 -0.6036 -0.3548 103DOPC H14Y 5098 3.896 2.291 7.299 1.0823 0.0503 0.6227 103DOPC C315 5099 4.111 2.341 7.242 0.5412 -0.5509 -0.3269 103DOPC H15X 5100 4.120 2.257 7.170 0.8111 0.5697 -1.6324 103DOPC H15Y 5101 4.213 2.341 7.287 1.4315 -0.3646 -2.2282 103DOPC C316 5102 4.078 2.475 7.177 -0.3798 -0.4707 -0.3044 103DOPC H16X 5103 3.986 2.464 7.117 1.9048 -1.1589 -3.9505 103DOPC H16Y 5104 4.043 2.558 7.243 0.5143 -0.5995 0.3640 103DOPC C317 5105 4.182 2.519 7.083 0.0973 -0.1477 0.1682 103DOPC H17X 5106 4.284 2.534 7.125 -0.3158 -1.0056 1.5549 103DOPC H17Y 5107 4.193 2.446 7.000 1.1923 1.1598 -0.8687 103DOPC C318 5108 4.137 2.647 7.022 -0.0581 0.0666 0.3632 103DOPC H18X 5109 4.110 2.718 7.104 -0.1952 -1.5943 1.8220 103DOPC H18Y 5110 4.211 2.697 6.957 0.6046 -2.0926 -0.6255 103DOPC H18Z 5111 4.040 2.631 6.970 -1.2338 0.2812 2.3760 104DOPC N 5112 9.321 7.042 7.949 0.6229 -0.2561 0.8599 104DOPC C12 5113 9.231 7.045 7.824 0.2419 -0.0554 0.6133 104DOPC H12A 5114 9.278 7.101 7.744 -2.3973 0.4969 -0.6786 104DOPC H12B 5115 9.145 7.107 7.848 -0.7883 -1.1448 -0.1431 104DOPC C13 5116 9.246 6.980 8.066 -0.1749 -0.1916 0.2818 104DOPC H13A 5117 9.312 6.966 8.149 -0.9473 -1.0087 0.7788 104DOPC H13B 5118 9.161 7.036 8.102 0.1488 0.5230 -0.0471 104DOPC H13C 5119 9.211 6.880 8.044 0.8285 -0.2510 -1.2125 104DOPC C14 5120 9.359 7.178 7.996 0.5043 -0.4727 0.1249 104DOPC H14A 5121 9.404 7.239 7.918 0.2152 2.6527 2.2174 104DOPC H14B 5122 9.284 7.241 8.040 2.5150 2.2236 -0.0377 104DOPC H14C 5123 9.432 7.167 8.075 0.4230 1.8084 0.5829 104DOPC C15 5124 9.439 6.958 7.922 0.0700 0.7551 0.5120 104DOPC H15A 5125 9.419 6.852 7.918 -4.0024 1.3677 -0.1527 104DOPC H15B 5126 9.514 6.979 7.997 -0.3402 0.0677 1.1256 104DOPC H15C 5127 9.492 6.990 7.834 0.3620 -1.5236 -0.2084 104DOPC C11 5128 9.178 6.911 7.778 0.1904 -0.4872 0.1296 104DOPC H11A 5129 9.135 6.853 7.862 -0.7692 -1.4439 -0.9717 104DOPC H11B 5130 9.094 6.933 7.709 0.3529 -0.9448 -0.2220 104DOPC P 5131 9.288 6.682 7.698 0.3372 -0.0735 0.0109 104DOPC O13 5132 9.281 6.641 7.836 -0.0081 0.0595 -0.4887 104DOPC O14 5133 9.410 6.646 7.625 -0.3436 -0.0321 0.0121 104DOPC O12 5134 9.268 6.842 7.689 0.3019 -0.0983 0.1487 104DOPC O11 5135 9.166 6.618 7.624 -0.0380 -0.0023 -0.3810 104DOPC C1 5136 9.121 6.672 7.500 -0.0370 0.5148 0.0256 104DOPC HA 5137 9.119 6.783 7.492 -2.2825 0.4988 -0.3355 104DOPC HB 5138 9.014 6.646 7.479 -1.0111 3.1676 1.2791 104DOPC C2 5139 9.207 6.610 7.387 0.1306 -0.8157 -0.1741 104DOPC HS 5140 9.311 6.644 7.408 -1.1074 1.7736 2.4242 104DOPC O21 5141 9.160 6.664 7.264 -0.7451 0.2632 0.3886 104DOPC C21 5142 9.208 6.785 7.232 -0.2119 -0.1585 -0.5937 104DOPC O22 5143 9.260 6.860 7.313 0.5794 0.1698 -0.5087 104DOPC C22 5144 9.192 6.799 7.082 -0.1943 0.5976 0.0797 104DOPC H2R 5145 9.095 6.754 7.054 0.5851 0.3974 -2.6069 104DOPC H2S 5146 9.278 6.747 7.035 1.1699 1.6171 1.3309 104DOPC C3 5147 9.198 6.451 7.389 -0.2181 0.2766 0.3507 104DOPC HX 5148 9.091 6.420 7.385 0.3826 -1.8344 -2.8582 104DOPC HY 5149 9.242 6.408 7.482 1.3626 1.3399 0.1310 104DOPC O31 5150 9.266 6.398 7.270 0.5124 0.5677 0.1106 104DOPC C31 5151 9.278 6.265 7.269 -0.9518 0.3787 0.4978 104DOPC O32 5152 9.234 6.183 7.353 -0.0964 -0.2412 0.1155 104DOPC C32 5153 9.367 6.226 7.158 -0.2603 1.3771 -0.5790 104DOPC H2X 5154 9.475 6.234 7.182 -0.1859 -0.5980 -0.1111 104DOPC H2Y 5155 9.343 6.120 7.134 2.3153 0.8791 -1.2449 104DOPC C23 5156 9.187 6.947 7.038 0.2543 -0.1397 -0.4265 104DOPC H3R 5157 9.286 6.989 7.065 0.6532 -0.6121 -1.1204 104DOPC H3S 5158 9.101 6.989 7.093 -0.2734 0.0827 -1.3974 104DOPC C24 5159 9.150 6.958 6.889 0.2095 0.0410 -0.4536 104DOPC H4R 5160 9.091 7.051 6.872 -0.7550 -0.0940 1.7772 104DOPC H4S 5161 9.085 6.873 6.859 -0.5358 0.7304 -0.8352 104DOPC C25 5162 9.272 6.967 6.787 -0.2389 -0.2337 0.4092 104DOPC H5R 5163 9.341 7.049 6.814 0.7530 -0.9166 0.0162 104DOPC H5S 5164 9.240 6.987 6.682 0.4171 -2.5922 -0.3082 104DOPC C26 5165 9.371 6.847 6.773 0.1422 0.3717 0.2372 104DOPC H6R 5166 9.316 6.761 6.729 1.3499 0.0489 -0.6676 104DOPC H6S 5167 9.384 6.809 6.876 -0.8029 -0.7993 -0.0452 104DOPC C27 5168 9.503 6.890 6.701 0.1264 0.1833 0.2209 104DOPC H7R 5169 9.554 6.792 6.690 -0.4862 -0.2486 1.0751 104DOPC H7S 5170 9.568 6.952 6.767 -1.3905 1.4240 0.6258 104DOPC C28 5171 9.479 6.979 6.583 0.6088 -0.1092 0.3687 104DOPC H8R 5172 9.417 7.068 6.607 -1.4164 -1.6837 1.3238 104DOPC H8S 5173 9.419 6.922 6.509 0.8481 -0.6127 0.5546 104DOPC C29 5174 9.622 7.011 6.534 0.2502 -0.3721 0.1843 104DOPC H9R 5175 9.693 6.930 6.557 -1.0490 -1.5033 0.3450 104DOPC C210 5176 9.665 7.118 6.467 0.7385 0.5300 -0.2723 104DOPC H10R 5177 9.774 7.119 6.450 0.8881 0.1454 0.5751 104DOPC C211 5178 9.567 7.217 6.409 0.3917 -0.1825 0.1136 104DOPC H11R 5179 9.464 7.178 6.393 0.9625 -0.5988 -3.4197 104DOPC H11S 5180 9.603 7.232 6.305 -1.4397 -0.1257 -0.5557 104DOPC C212 5181 9.588 7.355 6.480 -0.1834 -0.6766 0.0613 104DOPC H12R 5182 9.696 7.381 6.478 -1.0330 3.5635 0.0587 104DOPC H12S 5183 9.561 7.347 6.587 -1.3080 0.9763 -0.0618 104DOPC C213 5184 9.526 7.479 6.414 0.2523 -0.7904 0.5154 104DOPC H13R 5185 9.560 7.570 6.466 -0.9125 0.0427 -0.1439 104DOPC H13S 5186 9.416 7.482 6.425 0.1926 -1.4778 0.1787 104DOPC C214 5187 9.562 7.478 6.262 0.9762 0.0638 -0.0775 104DOPC H14R 5188 9.513 7.400 6.201 0.6430 0.9116 -0.9093 104DOPC H14S 5189 9.671 7.461 6.252 0.7742 -0.9364 -0.7072 104DOPC C215 5190 9.532 7.615 6.208 -0.0566 -0.4648 0.9449 104DOPC H15R 5191 9.606 7.683 6.256 -0.7320 -0.3158 1.8013 104DOPC H15S 5192 9.425 7.631 6.233 -0.0195 0.3436 0.5939 104DOPC C216 5193 9.551 7.622 6.057 0.2693 -0.1298 -0.1712 104DOPC H16R 5194 9.485 7.543 6.016 2.2739 -1.2019 -1.4999 104DOPC H16S 5195 9.656 7.606 6.024 0.5810 -1.1971 1.2797 104DOPC C217 5196 9.510 7.759 6.002 0.6562 0.3606 0.4523 104DOPC H17R 5197 9.576 7.838 6.046 -0.3017 0.6389 1.4293 104DOPC H17S 5198 9.407 7.785 6.034 0.6846 -0.0881 0.9249 104DOPC C218 5199 9.537 7.767 5.847 0.4050 -0.4455 -0.0899 104DOPC H18R 5200 9.636 7.729 5.812 -0.4887 -0.3985 -2.8964 104DOPC H18S 5201 9.544 7.868 5.801 1.2165 -1.3736 -2.1713 104DOPC H18T 5202 9.469 7.697 5.794 -0.5310 -2.1280 3.1134 104DOPC C33 5203 9.330 6.293 7.025 0.5340 -0.7132 -0.1970 104DOPC H3X 5204 9.390 6.386 7.020 0.5751 -0.5223 2.2857 104DOPC H3Y 5205 9.222 6.322 7.022 0.0576 -2.1953 1.2712 104DOPC C34 5206 9.350 6.204 6.899 -0.0109 0.4471 -0.4091 104DOPC H4X 5207 9.306 6.107 6.930 -1.1639 0.0251 -3.0935 104DOPC H4Y 5208 9.458 6.187 6.882 0.2200 2.1527 -0.8450 104DOPC C35 5209 9.291 6.253 6.766 0.0065 0.1855 -0.2013 104DOPC H5X 5210 9.368 6.311 6.710 -0.5224 -0.5643 -1.7704 104DOPC H5Y 5211 9.196 6.310 6.774 0.6122 1.4288 -1.2700 104DOPC C36 5212 9.260 6.145 6.667 0.5468 -0.5220 -0.4469 104DOPC H6X 5213 9.352 6.084 6.652 -1.1826 -3.1248 -1.1884 104DOPC H6Y 5214 9.192 6.072 6.716 -0.9770 0.2045 -1.4348 104DOPC C37 5215 9.208 6.212 6.534 -0.2110 0.6189 -0.0064 104DOPC H7X 5216 9.104 6.250 6.542 -0.8924 -0.2063 -3.2945 104DOPC H7Y 5217 9.267 6.305 6.520 1.8123 -0.5691 0.2844 104DOPC C38 5218 9.200 6.113 6.413 0.7400 -0.3296 -0.9893 104DOPC H8X 5219 9.133 6.031 6.447 2.3353 -1.0156 0.6863 104DOPC H8Y 5220 9.298 6.062 6.398 1.5045 0.3645 1.2488 104DOPC C39 5221 9.146 6.178 6.288 0.4771 0.1178 -0.9689 104DOPC H9X 5222 9.059 6.129 6.242 -1.0793 -0.4682 2.2936 104DOPC C310 5223 9.207 6.268 6.216 0.3894 0.2101 -0.1815 104DOPC H10X 5224 9.149 6.315 6.135 0.6884 -0.4486 -0.7855 104DOPC C311 5225 9.330 6.350 6.258 -0.4752 0.2094 0.1418 104DOPC H11X 5226 9.412 6.355 6.183 2.4031 0.7140 3.0820 104DOPC H11Y 5227 9.381 6.315 6.351 -3.7525 2.0371 2.8615 104DOPC C312 5228 9.277 6.494 6.284 0.0096 -0.1637 0.6703 104DOPC H12X 5229 9.226 6.499 6.382 -0.8084 1.9051 0.1945 104DOPC H12Y 5230 9.215 6.544 6.206 1.0149 -0.9958 -0.7056 104DOPC C313 5231 9.391 6.599 6.304 0.0778 -0.3198 -0.2014 104DOPC H13X 5232 9.337 6.690 6.337 2.3510 1.9162 -2.2231 104DOPC H13Y 5233 9.459 6.568 6.387 -1.3190 0.0469 1.1302 104DOPC C314 5234 9.466 6.638 6.184 0.6027 0.6652 0.4768 104DOPC H14X 5235 9.529 6.559 6.136 -1.8593 -1.4433 0.4898 104DOPC H14Y 5236 9.383 6.647 6.110 0.1446 -0.7108 0.7947 104DOPC C315 5237 9.532 6.772 6.197 0.1189 -0.2405 0.0279 104DOPC H15X 5238 9.599 6.764 6.285 -0.7779 1.7007 0.9456 104DOPC H15Y 5239 9.457 6.850 6.221 -0.1500 -0.4012 -0.2863 104DOPC C316 5240 9.605 6.816 6.070 0.2308 -0.1972 -0.0009 104DOPC H16X 5241 9.526 6.817 5.992 -0.1126 -0.3833 0.3397 104DOPC H16Y 5242 9.637 6.921 6.082 -1.2545 0.2658 0.1206 104DOPC C317 5243 9.724 6.731 6.029 0.6066 0.1522 -0.6102 104DOPC H17X 5244 9.693 6.631 5.991 -1.1965 0.6546 -0.5765 104DOPC H17Y 5245 9.768 6.776 5.937 0.4400 0.6326 -0.4608 104DOPC C318 5246 9.826 6.708 6.137 0.1369 -0.0183 -0.3915 104DOPC H18X 5247 9.823 6.791 6.211 -1.8102 -1.5151 1.3190 104DOPC H18Y 5248 9.800 6.618 6.198 -1.1101 1.4950 1.4468 104DOPC H18Z 5249 9.930 6.691 6.103 -0.0830 -1.2867 -0.4731 105DOPC N 5250 9.530 4.323 8.310 0.4357 -0.3358 0.4830 105DOPC C12 5251 9.524 4.340 8.163 -0.0925 0.7163 -0.3996 105DOPC H12A 5252 9.605 4.277 8.128 -0.4632 -1.0117 1.5999 105DOPC H12B 5253 9.539 4.440 8.127 1.4123 1.7534 2.6918 105DOPC C13 5254 9.504 4.183 8.349 0.1888 -0.8688 0.4370 105DOPC H13A 5255 9.475 4.159 8.450 0.1000 -2.1815 0.1252 105DOPC H13B 5256 9.413 4.158 8.296 0.9363 -1.9315 -0.3943 105DOPC H13C 5257 9.582 4.112 8.325 0.2625 -0.3649 -0.9308 105DOPC C14 5258 9.443 4.419 8.379 0.3124 -0.0360 -0.1372 105DOPC H14A 5259 9.448 4.425 8.487 1.2904 -4.3084 0.1939 105DOPC H14B 5260 9.477 4.519 8.354 -0.8747 1.0633 2.2985 105DOPC H14C 5261 9.338 4.406 8.354 -0.6265 -0.5130 3.4602 105DOPC C15 5262 9.673 4.355 8.354 0.3357 0.2344 0.2044 105DOPC H15A 5263 9.735 4.278 8.311 -2.1659 -0.6166 -2.2391 105DOPC H15B 5264 9.678 4.352 8.462 -0.3503 -1.0612 0.2345 105DOPC H15C 5265 9.698 4.450 8.310 1.5612 0.4024 1.2080 105DOPC C11 5266 9.398 4.278 8.096 -0.1017 -0.3734 -0.7398 105DOPC H11A 5267 9.301 4.318 8.131 0.3030 2.9459 -2.9854 105DOPC H11B 5268 9.397 4.309 7.990 0.9835 2.0210 -0.1188 105DOPC P 5269 9.490 4.040 8.011 -0.0506 0.2685 -0.1033 105DOPC O13 5270 9.437 3.904 8.003 -0.5377 -0.0991 0.5078 105DOPC O14 5271 9.624 4.054 8.066 -0.3385 -0.0156 0.0741 105DOPC O12 5272 9.391 4.133 8.095 0.0130 0.3586 0.0662 105DOPC O11 5273 9.487 4.100 7.866 0.3280 -0.3124 -0.2191 105DOPC C1 5274 9.366 4.108 7.789 0.3250 -0.0399 0.3128 105DOPC HA 5275 9.346 4.212 7.757 -1.6369 -0.6643 -0.6586 105DOPC HB 5276 9.276 4.077 7.846 -0.5564 -0.1641 -1.0922 105DOPC C2 5277 9.359 4.018 7.658 -0.6442 0.4868 0.4871 105DOPC HS 5278 9.263 4.028 7.603 -0.7160 -0.0827 0.5026 105DOPC O21 5279 9.390 3.884 7.695 -0.0913 0.3346 0.1239 105DOPC C21 5280 9.290 3.818 7.753 -0.1328 -0.6501 0.2261 105DOPC O22 5281 9.189 3.867 7.797 0.3758 -0.1783 0.1302 105DOPC C22 5282 9.339 3.673 7.769 0.1797 0.0512 0.0158 105DOPC H2R 5283 9.245 3.622 7.799 -0.4202 0.2481 -1.4353 105DOPC H2S 5284 9.409 3.663 7.855 -0.4451 0.1183 0.5429 105DOPC C3 5285 9.471 4.072 7.554 -0.1281 0.0260 -0.3670 105DOPC HX 5286 9.566 4.087 7.609 -1.5511 0.2756 2.1897 105DOPC HY 5287 9.431 4.172 7.528 0.9851 0.1852 -1.6169 105DOPC O31 5288 9.495 3.991 7.441 0.3968 -0.0525 0.0600 105DOPC C31 5289 9.577 4.051 7.345 -0.2875 -0.0202 -0.4987 105DOPC O32 5290 9.620 4.166 7.358 0.1028 1.0295 -0.2183 105DOPC C32 5291 9.597 3.961 7.229 -0.2210 0.0447 -0.2114 105DOPC H2X 5292 9.683 3.896 7.257 2.2315 3.5532 0.9705 105DOPC H2Y 5293 9.503 3.902 7.224 -1.1203 1.5327 -1.7189 105DOPC C23 5294 9.377 3.607 7.636 -0.0178 0.4773 0.2869 105DOPC H3R 5295 9.380 3.497 7.652 -2.2190 -0.3420 -3.6696 105DOPC H3S 5296 9.471 3.650 7.596 -0.4052 0.2523 -0.9184 105DOPC C24 5297 9.269 3.630 7.528 -0.2243 -0.4218 0.1552 105DOPC H4R 5298 9.250 3.737 7.506 0.3791 0.1837 2.3172 105DOPC H4S 5299 9.175 3.599 7.580 -0.3533 -0.2062 0.0531 105DOPC C25 5300 9.289 3.547 7.399 -0.3400 0.1306 -0.3506 105DOPC H5R 5301 9.196 3.553 7.338 0.3872 -0.0164 -1.5132 105DOPC H5S 5302 9.290 3.443 7.439 -0.7979 0.3692 0.2819 105DOPC C26 5303 9.409 3.580 7.316 0.6475 0.5350 -0.6459 105DOPC H6R 5304 9.492 3.527 7.367 1.6424 1.3509 -1.3710 105DOPC H6S 5305 9.426 3.690 7.309 0.5716 0.9175 3.3191 105DOPC C27 5306 9.395 3.518 7.176 -0.6604 -0.2261 -0.0078 105DOPC H7R 5307 9.341 3.593 7.114 1.9400 3.1422 1.4106 105DOPC H7S 5308 9.327 3.432 7.184 0.3785 -1.3261 -1.9888 105DOPC C28 5309 9.522 3.465 7.102 0.5263 -1.0277 -0.1002 105DOPC H8R 5310 9.598 3.546 7.101 1.8565 -2.1815 -2.9553 105DOPC H8S 5311 9.492 3.447 6.996 2.3463 -0.2564 -0.7804 105DOPC C29 5312 9.565 3.333 7.170 0.2251 -0.4534 -0.5917 105DOPC H9R 5313 9.527 3.236 7.135 0.6108 -1.5154 1.7987 105DOPC C210 5314 9.677 3.316 7.244 -0.0539 -0.7911 -0.4369 105DOPC H10R 5315 9.697 3.215 7.282 0.4573 -0.5084 0.0701 105DOPC C211 5316 9.772 3.412 7.304 -0.3016 0.1730 0.1355 105DOPC H11R 5317 9.743 3.406 7.411 0.2147 -0.8568 0.2295 105DOPC H11S 5318 9.764 3.512 7.256 0.4069 -0.1711 -0.7232 105DOPC C212 5319 9.917 3.366 7.276 0.4670 -0.3164 0.1141 105DOPC H12R 5320 9.929 3.362 7.165 0.1456 -1.6970 0.1136 105DOPC H12S 5321 9.931 3.271 7.331 0.5531 0.1812 0.9637 105DOPC C213 5322 10.016 3.466 7.334 -0.0199 0.3140 0.5055 105DOPC H13R 5323 9.977 3.568 7.314 0.1693 0.3175 0.1418 105DOPC H13S 5324 10.110 3.438 7.280 1.0414 2.2528 1.2401 105DOPC C214 5325 10.055 3.459 7.483 -0.0503 0.0944 1.0672 105DOPC H14R 5326 10.085 3.356 7.512 0.4099 -0.6027 -1.5939 105DOPC H14S 5327 9.972 3.492 7.548 0.0063 -0.5721 1.4826 105DOPC C215 5328 10.170 3.560 7.519 -0.3152 -0.0530 0.4326 105DOPC H15R 5329 10.242 3.564 7.434 -1.4302 -0.3881 -0.5547 105DOPC H15S 5330 10.228 3.527 7.608 1.1445 1.2337 0.0014 105DOPC C216 5331 10.126 3.706 7.555 -0.0574 -0.2327 0.5694 105DOPC H16R 5332 10.040 3.702 7.625 -0.6067 -0.7216 -0.1237 105DOPC H16S 5333 10.091 3.768 7.470 -0.1172 -1.6302 -0.4583 105DOPC C217 5334 10.249 3.782 7.610 -0.0104 1.1081 0.7880 105DOPC H17R 5335 10.332 3.791 7.537 -0.4174 0.1251 0.1819 105DOPC H17S 5336 10.282 3.729 7.702 -2.2970 -1.4861 0.2191 105DOPC C218 5337 10.214 3.923 7.655 0.0445 -0.4980 -0.0793 105DOPC H18R 5338 10.136 3.920 7.734 1.4031 -0.4962 1.3156 105DOPC H18S 5339 10.195 3.999 7.576 1.2248 -0.9164 -0.8016 105DOPC H18T 5340 10.305 3.970 7.698 0.7664 0.5819 -2.5965 105DOPC C33 5341 9.613 4.026 7.092 0.3437 -0.0041 -0.2401 105DOPC H3X 5342 9.711 4.077 7.087 0.5908 -0.2366 1.4438 105DOPC H3Y 5343 9.537 4.106 7.082 0.2792 -0.2548 -2.1060 105DOPC C34 5344 9.595 3.933 6.977 0.4649 -0.0206 0.0723 105DOPC H4X 5345 9.667 3.851 6.994 -0.7173 -1.3688 -1.0783 105DOPC H4Y 5346 9.614 3.985 6.880 0.6083 -0.6830 -0.2596 105DOPC C35 5347 9.465 3.849 6.972 -0.5694 -0.2612 0.1707 105DOPC H5X 5348 9.393 3.931 6.993 -1.8956 -1.3865 0.1887 105DOPC H5Y 5349 9.447 3.784 7.061 -0.0970 -0.0950 0.3914 105DOPC C36 5350 9.446 3.782 6.830 0.1135 -0.4630 0.0134 105DOPC H6X 5351 9.538 3.721 6.813 0.7329 0.7780 -1.3098 105DOPC H6Y 5352 9.354 3.722 6.842 1.3249 -2.2944 0.5051 105DOPC C37 5353 9.424 3.886 6.716 -0.0731 -0.2458 0.1489 105DOPC H7X 5354 9.354 3.959 6.761 -0.2209 -0.2613 -0.0540 105DOPC H7Y 5355 9.521 3.938 6.696 0.0902 -0.9255 -0.9196 105DOPC C38 5356 9.385 3.839 6.567 -0.2764 -0.0967 0.1893 105DOPC H8X 5357 9.468 3.770 6.539 0.3204 -0.2240 2.1148 105DOPC H8Y 5358 9.394 3.922 6.494 3.3985 -1.2593 -0.8828 105DOPC C39 5359 9.264 3.754 6.566 0.5927 -0.6910 0.3117 105DOPC H9X 5360 9.178 3.801 6.615 0.4756 -1.7396 1.1411 105DOPC C310 5361 9.261 3.627 6.533 -0.2253 -0.2441 1.3429 105DOPC H10X 5362 9.162 3.578 6.539 -0.9090 1.1566 2.0881 105DOPC C311 5363 9.366 3.551 6.452 -0.1184 0.2705 -0.7593 105DOPC H11X 5364 9.434 3.511 6.529 0.4767 1.9179 -0.3965 105DOPC H11Y 5365 9.421 3.612 6.377 0.6861 0.9822 0.3909 105DOPC C312 5366 9.306 3.439 6.362 0.3031 -0.1737 0.8362 105DOPC H12X 5367 9.254 3.494 6.281 5.4459 -0.4970 -3.2493 105DOPC H12Y 5368 9.234 3.380 6.422 -1.1099 2.7992 2.2056 105DOPC C313 5369 9.412 3.348 6.286 -0.3702 -0.7830 0.2154 105DOPC H13X 5370 9.359 3.275 6.223 -0.7999 -0.6623 0.4331 105DOPC H13Y 5371 9.466 3.416 6.217 0.6953 -0.6818 1.1064 105DOPC C314 5372 9.519 3.269 6.364 -0.3925 -0.0654 -0.3972 105DOPC H14X 5373 9.589 3.340 6.413 0.2958 -0.3452 -0.9565 105DOPC H14Y 5374 9.478 3.211 6.449 0.1888 -3.0708 -2.0570 105DOPC C315 5375 9.606 3.175 6.281 -0.0342 -0.5218 -0.1355 105DOPC H15X 5376 9.645 3.240 6.199 0.0516 -0.9962 -0.4765 105DOPC H15Y 5377 9.557 3.091 6.228 2.0542 -2.2090 0.4575 105DOPC C316 5378 9.727 3.118 6.355 -0.4780 -0.1823 -0.0057 105DOPC H16X 5379 9.809 3.192 6.343 -2.0095 1.4482 -1.1271 105DOPC H16Y 5380 9.702 3.086 6.459 1.0822 0.3791 0.5594 105DOPC C317 5381 9.778 2.993 6.288 -0.1618 -0.4438 0.4943 105DOPC H17X 5382 9.700 2.915 6.302 0.0411 -1.0898 -1.6243 105DOPC H17Y 5383 9.792 3.017 6.180 0.7327 -0.1364 0.6722 105DOPC C318 5384 9.909 2.937 6.335 0.4105 0.0112 0.2503 105DOPC H18X 5385 9.995 2.998 6.298 -0.0792 0.3507 -0.3538 105DOPC H18Y 5386 9.911 2.937 6.446 -1.5564 3.2314 0.4132 105DOPC H18Z 5387 9.927 2.831 6.309 2.7440 0.0352 1.4385 106DOPC N 5388 11.237 5.163 7.828 -0.3559 -0.7497 -0.4894 106DOPC C12 5389 11.355 5.086 7.889 -0.6512 -0.3091 -0.0515 106DOPC H12A 5390 11.329 4.984 7.868 -0.9962 -0.3708 0.6423 106DOPC H12B 5391 11.347 5.094 7.996 -0.4275 2.6949 -0.1568 106DOPC C13 5392 11.248 5.309 7.843 -0.9998 -0.1730 -0.2782 106DOPC H13A 5393 11.172 5.359 7.784 -0.6973 1.2216 0.4752 106DOPC H13B 5394 11.232 5.338 7.945 -2.5017 -0.3949 -0.4314 106DOPC H13C 5395 11.346 5.345 7.813 -0.7541 -0.9745 -0.4664 106DOPC C14 5396 11.107 5.119 7.882 0.1190 0.0521 0.2453 106DOPC H14A 5397 11.104 5.130 7.990 -0.6041 -0.5504 0.2935 106DOPC H14B 5398 11.024 5.181 7.850 0.7995 0.8368 -0.0250 106DOPC H14C 5399 11.072 5.022 7.851 0.2249 0.5890 -1.6655 106DOPC C15 5400 11.235 5.129 7.682 -0.0398 -0.4593 -0.3869 106DOPC H15A 5401 11.217 5.024 7.664 -1.7758 -0.3420 0.5234 106DOPC H15B 5402 11.331 5.154 7.639 0.7916 -2.5930 0.1149 106DOPC H15C 5403 11.157 5.178 7.627 -0.7916 -0.1821 0.9034 106DOPC C11 5404 11.498 5.110 7.834 -0.4335 -0.1809 -0.9074 106DOPC H11A 5405 11.560 5.044 7.898 0.1801 1.3784 0.1715 106DOPC H11B 5406 11.503 5.079 7.728 0.8523 0.1714 -0.9606 106DOPC P 5407 11.593 5.302 7.988 -0.5188 0.1359 -0.1087 106DOPC O13 5408 11.596 5.195 8.090 0.1516 -0.1158 0.7974 106DOPC O14 5409 11.522 5.427 8.023 0.3122 -0.3621 -0.0505 106DOPC O12 5410 11.538 5.247 7.847 -0.1716 -0.6805 0.1409 106DOPC O11 5411 11.740 5.341 7.953 0.1188 0.3834 -0.2132 106DOPC C1 5412 11.774 5.371 7.816 0.0457 -0.0371 -0.2680 106DOPC HA 5413 11.848 5.455 7.815 1.6829 -1.3587 1.7044 106DOPC HB 5414 11.686 5.406 7.758 1.0448 0.3660 -1.5988 106DOPC C2 5415 11.835 5.237 7.748 -0.4222 0.5588 -0.1956 106DOPC HS 5416 11.769 5.152 7.775 1.3346 -0.6034 0.6718 106DOPC O21 5417 0.158 5.213 7.819 -0.6695 0.1101 0.4955 106DOPC C21 5418 0.221 5.100 7.786 0.0630 0.4195 0.2114 106DOPC O22 5419 0.173 5.015 7.716 0.5442 0.6329 -0.1115 106DOPC C22 5420 0.353 5.094 7.846 -0.5741 0.4247 -0.3729 106DOPC H2R 5421 0.350 5.033 7.940 0.7591 -0.9681 -1.1930 106DOPC H2S 5422 0.377 5.193 7.889 0.4170 -0.6956 1.8252 106DOPC C3 5423 0.046 5.261 7.595 0.3202 -0.4386 -0.0392 106DOPC HX 5424 0.094 5.175 7.545 1.3083 0.1860 -0.2033 106DOPC HY 5425 0.115 5.348 7.591 2.2100 -1.9180 -1.3418 106DOPC O31 5426 11.732 5.302 7.523 -0.3557 -0.1762 0.6160 106DOPC C31 5427 11.646 5.200 7.508 -0.3424 -0.3846 0.6669 106DOPC O32 5428 11.665 5.086 7.538 0.4457 0.0118 -0.7163 106DOPC C32 5429 11.507 5.252 7.447 0.1228 0.1857 -0.4034 106DOPC H2X 5430 11.441 5.293 7.526 -0.3747 0.7059 -1.0771 106DOPC H2Y 5431 11.529 5.326 7.367 -2.1343 -0.7104 -1.9314 106DOPC C23 5432 0.466 5.040 7.746 0.0419 0.0943 -0.0682 106DOPC H3R 5433 0.424 4.955 7.689 -0.4159 1.7624 -2.3481 106DOPC H3S 5434 0.552 5.016 7.813 -1.6767 -0.3098 2.0991 106DOPC C24 5435 0.502 5.139 7.637 0.5864 0.1122 0.1318 106DOPC H4R 5436 0.553 5.231 7.671 1.7187 0.0231 -1.2281 106DOPC H4S 5437 0.404 5.184 7.608 0.3000 0.3580 1.4236 106DOPC C25 5438 0.578 5.075 7.518 -0.8495 -0.3270 -0.4384 106DOPC H5R 5439 0.619 5.157 7.456 -2.0069 1.9019 1.6038 106DOPC H5S 5440 0.521 5.015 7.442 -0.6729 -0.0946 -0.7568 106DOPC C26 5441 0.710 4.995 7.557 0.3879 0.2172 1.5331 106DOPC H6R 5442 0.772 5.020 7.468 -0.7931 0.2855 0.7144 106DOPC H6S 5443 0.696 4.885 7.568 -0.6175 0.0917 -0.5906 106DOPC C27 5444 0.800 5.055 7.669 0.2486 -0.0596 0.3074 106DOPC H7R 5445 0.753 5.056 7.770 1.2337 0.4956 0.7802 106DOPC H7S 5446 0.798 5.163 7.644 -0.9587 -0.6923 -2.8247 106DOPC C28 5447 0.945 5.006 7.677 -0.4790 0.7061 -0.4142 106DOPC H8R 5448 0.998 5.054 7.762 3.5381 -5.5910 1.3045 106DOPC H8S 5449 1.003 5.034 7.587 -0.1293 -1.0287 -0.7500 106DOPC C29 5450 0.950 4.854 7.694 0.0486 -0.4891 0.2622 106DOPC H9R 5451 0.915 4.823 7.794 0.2657 -1.1574 0.1391 106DOPC C210 5452 0.993 4.767 7.601 0.1680 -0.7497 -0.2544 106DOPC H10R 5453 0.981 4.662 7.632 0.0875 -0.3792 1.0429 106DOPC C211 5454 1.027 4.798 7.451 -0.8030 -0.6914 -0.0052 106DOPC H11R 5455 1.000 4.902 7.422 -2.3455 -1.8664 -3.2375 106DOPC H11S 5456 0.962 4.741 7.381 -0.0369 0.8867 -2.0925 106DOPC C212 5457 1.179 4.780 7.421 0.3469 0.5995 -0.7421 106DOPC H12R 5458 1.205 4.675 7.447 -1.0104 0.6380 1.0067 106DOPC H12S 5459 1.241 4.850 7.481 0.1838 0.4054 -0.3429 106DOPC C213 5460 1.223 4.809 7.276 0.9315 0.2085 -0.8780 106DOPC H13R 5461 1.334 4.818 7.276 0.8917 0.9307 0.6915 106DOPC H13S 5462 1.181 4.906 7.244 -0.5975 0.2573 1.1274 106DOPC C214 5463 1.162 4.701 7.185 -0.0248 -0.3043 0.5891 106DOPC H14R 5464 1.162 4.748 7.085 -1.8975 0.6023 0.9768 106DOPC H14S 5465 1.054 4.678 7.198 -0.3440 -0.8452 -2.3150 106DOPC C215 5466 1.244 4.570 7.182 -0.5252 0.0169 -0.4409 106DOPC H15R 5467 1.184 4.495 7.126 0.7265 -0.0616 -1.7401 106DOPC H15S 5468 1.261 4.525 7.282 -1.1316 -0.3910 -0.5166 106DOPC C216 5469 1.362 4.579 7.090 0.0585 -0.3189 0.5991 106DOPC H16R 5470 1.437 4.649 7.133 0.8398 -2.5289 3.1260 106DOPC H16S 5471 1.339 4.615 6.987 1.6158 0.3264 0.4472 106DOPC C217 5472 1.451 4.453 7.071 -0.5357 -0.3257 0.8432 106DOPC H17R 5473 1.383 4.373 7.034 0.1850 0.4883 -2.5894 106DOPC H17S 5474 1.510 4.434 7.163 -0.6250 -0.5234 0.8599 106DOPC C218 5475 1.555 4.453 6.955 0.8765 -0.6529 0.2978 106DOPC H18R 5476 1.596 4.353 6.931 -1.5666 -1.4930 -0.7340 106DOPC H18S 5477 1.638 4.518 6.989 -0.3562 1.0770 0.1454 106DOPC H18T 5478 1.505 4.498 6.866 -0.8334 0.3828 1.7041 106DOPC C33 5479 11.433 5.139 7.369 0.1046 -0.1453 0.4318 106DOPC H3X 5480 11.332 5.173 7.338 0.0063 -2.3043 -1.9687 106DOPC H3Y 5481 11.413 5.059 7.444 -1.6356 0.4848 0.6790 106DOPC C34 5482 11.510 5.089 7.253 -0.3531 0.6265 0.1385 106DOPC H4X 5483 11.592 5.031 7.300 -1.1887 0.6119 1.6532 106DOPC H4Y 5484 11.555 5.175 7.198 -1.7012 1.1130 -0.2471 106DOPC C35 5485 11.434 5.000 7.157 -0.0656 0.2735 0.1412 106DOPC H5X 5486 11.335 5.049 7.144 0.6520 1.6355 -0.4337 106DOPC H5Y 5487 11.419 4.900 7.202 0.5990 1.2379 2.6436 106DOPC C36 5488 11.494 4.981 7.021 0.1192 -0.8817 0.1242 106DOPC H6X 5489 11.497 5.070 6.954 -0.4748 -0.1712 1.0241 106DOPC H6Y 5490 11.597 4.941 7.028 0.9089 0.3699 -2.8652 106DOPC C37 5491 11.434 4.873 6.933 0.1508 0.0849 1.0822 106DOPC H7X 5492 11.454 4.776 6.983 0.0903 0.0991 1.1341 106DOPC H7Y 5493 11.323 4.876 6.939 0.0045 -1.0896 -0.4268 106DOPC C38 5494 11.464 4.876 6.779 0.4236 -0.2683 -0.2811 106DOPC H8X 5495 11.426 4.970 6.734 1.8312 0.2323 -0.5058 106DOPC H8Y 5496 11.397 4.802 6.730 0.0516 1.1612 -2.0340 106DOPC C39 5497 11.610 4.838 6.754 -0.1863 -1.2714 -0.1057 106DOPC H9X 5498 11.635 4.738 6.791 0.6218 -1.9087 -2.2617 106DOPC C310 5499 11.704 4.929 6.707 -0.0580 -0.3358 0.3800 106DOPC H10X 5500 11.811 4.905 6.701 -0.5432 -2.4547 -0.9837 106DOPC C311 5501 11.685 5.073 6.660 -0.9186 -0.0218 0.0422 106DOPC H11X 5502 11.580 5.103 6.684 -0.7244 -0.7732 1.9991 106DOPC H11Y 5503 11.702 5.090 6.552 0.1087 0.9398 0.3358 106DOPC C312 5504 11.780 5.160 6.737 0.2353 0.4229 -0.0454 106DOPC H12X 5505 11.814 5.114 6.832 2.2565 0.5113 -0.6600 106DOPC H12Y 5506 11.731 5.259 6.747 -1.5520 -0.5949 1.8746 106DOPC C313 5507 0.111 5.176 6.660 0.6391 -0.1872 -0.5875 106DOPC H13X 5508 0.142 5.072 6.632 0.6790 0.7748 -4.7888 106DOPC H13Y 5509 0.099 5.248 6.577 0.5211 0.3708 -0.0885 106DOPC C314 5510 0.223 5.223 6.747 -0.6075 -0.0787 0.1662 106DOPC H14X 5511 0.218 5.325 6.791 1.0153 0.0152 0.1840 106DOPC H14Y 5512 0.227 5.156 6.836 -0.0940 0.8845 0.8887 106DOPC C315 5513 0.349 5.203 6.676 -0.6138 0.5992 -0.0222 106DOPC H15X 5514 0.339 5.256 6.579 0.5421 -0.3791 -0.7079 106DOPC H15Y 5515 0.356 5.096 6.649 -0.6710 0.6738 -0.3339 106DOPC C316 5516 0.465 5.247 6.758 -0.0394 -0.0112 0.4695 106DOPC H16X 5517 0.469 5.357 6.774 -1.4238 0.2477 -0.7087 106DOPC H16Y 5518 0.451 5.207 6.860 0.6426 2.4689 1.6061 106DOPC C317 5519 0.600 5.210 6.699 -0.5257 0.5966 -0.4032 106DOPC H17X 5520 0.667 5.214 6.787 0.0990 2.8926 -0.8972 106DOPC H17Y 5521 0.612 5.110 6.652 3.5015 0.8380 -0.2321 106DOPC C318 5522 0.653 5.315 6.603 -0.0234 -0.0947 0.3624 106DOPC H18X 5523 0.611 5.414 6.630 -2.1239 -1.0094 0.6853 106DOPC H18Y 5524 0.762 5.314 6.584 -0.0031 0.8532 0.4061 106DOPC H18Z 5525 0.602 5.291 6.507 -0.7642 -1.4299 1.0677 107DOPC N 5526 4.692 1.914 8.138 0.3664 -0.6541 0.1784 107DOPC C12 5527 4.837 1.908 8.101 -0.1997 0.4261 0.0218 107DOPC H12A 5528 4.867 2.011 8.087 0.3404 0.2442 -0.2061 107DOPC H12B 5529 4.840 1.878 7.998 -1.9845 2.9994 -0.8682 107DOPC C13 5530 4.667 1.967 8.277 -0.2165 -0.0272 -0.0480 107DOPC H13A 5531 4.722 2.059 8.291 -1.1785 0.4776 0.5096 107DOPC H13B 5532 4.565 1.986 8.308 0.4394 1.9759 1.0606 107DOPC H13C 5533 4.709 1.895 8.346 -1.4185 -1.5896 -0.8854 107DOPC C14 5534 4.627 1.782 8.130 0.3341 0.3475 -0.5318 107DOPC H14A 5535 4.692 1.701 8.161 0.4651 -0.1777 -2.0932 107DOPC H14B 5536 4.531 1.794 8.179 0.1640 3.0874 -1.3740 107DOPC H14C 5537 4.626 1.761 8.024 -0.0998 0.9987 -0.6620 107DOPC C15 5538 4.619 2.014 8.053 -0.4247 -0.0006 -0.5206 107DOPC H15A 5539 4.655 2.115 8.063 0.4117 -0.3440 0.0170 107DOPC H15B 5540 4.513 2.003 8.069 -0.8434 -2.3689 -3.7736 107DOPC H15C 5541 4.632 1.984 7.949 0.8735 2.1283 -1.0249 107DOPC C11 5542 4.933 1.831 8.195 -0.1255 -0.3222 -0.5296 107DOPC H11A 5543 4.903 1.852 8.300 -2.3572 -1.3395 -0.9088 107DOPC H11B 5544 4.920 1.722 8.181 -1.4512 -0.4307 1.1846 107DOPC P 5545 5.151 1.979 8.215 0.1378 -0.0449 -0.1251 107DOPC O13 5546 5.222 1.953 8.342 -0.0082 -0.3029 -0.0650 107DOPC O14 5547 5.068 2.099 8.207 0.2290 -0.5462 0.5291 107DOPC O12 5548 5.068 1.856 8.161 0.1632 0.2549 -0.3957 107DOPC O11 5549 5.258 1.992 8.090 -0.3611 -0.6010 -0.7037 107DOPC C1 5550 5.220 2.038 7.961 -0.0236 -0.2033 0.1858 107DOPC HA 5551 5.317 2.070 7.917 -1.1412 2.9635 -0.2581 107DOPC HB 5552 5.168 2.136 7.968 -0.1502 -0.3616 1.6508 107DOPC C2 5553 5.156 1.930 7.868 0.0419 0.7172 -0.1971 107DOPC HS 5554 5.060 1.891 7.909 1.4901 -1.7343 1.0510 107DOPC O21 5555 5.251 1.815 7.865 0.5643 0.1576 0.2033 107DOPC C21 5556 5.202 1.708 7.799 0.6312 -0.4237 -0.1140 107DOPC O22 5557 5.087 1.701 7.748 -0.1045 0.6745 0.0323 107DOPC C22 5558 5.312 1.608 7.790 -0.0911 0.3013 0.1016 107DOPC H2R 5559 5.360 1.601 7.890 -0.9429 0.1763 0.5107 107DOPC H2S 5560 5.379 1.650 7.712 1.0887 -1.1179 0.3117 107DOPC C3 5561 5.116 1.991 7.726 0.1018 0.1272 0.0830 107DOPC HX 5562 5.039 2.069 7.740 0.2441 0.0491 1.4504 107DOPC HY 5563 5.072 1.916 7.657 -1.3635 1.5490 -0.5931 107DOPC O31 5564 5.226 2.056 7.666 1.0855 0.2463 -0.5825 107DOPC C31 5565 5.229 2.070 7.531 0.0818 -0.0849 0.0265 107DOPC O32 5566 5.146 2.031 7.450 0.2709 -0.2117 -0.7591 107DOPC C32 5567 5.354 2.143 7.494 -0.7038 -0.4480 -0.1277 107DOPC H2X 5568 5.342 2.239 7.549 -0.2537 0.7539 -2.0449 107DOPC H2Y 5569 5.440 2.083 7.529 -0.9603 0.8106 3.0883 107DOPC C23 5570 5.256 1.466 7.752 0.8786 0.1287 -0.3112 107DOPC H3R 5571 5.342 1.403 7.721 3.0638 1.6925 2.1598 107DOPC H3S 5572 5.185 1.477 7.667 -0.7086 2.4952 1.2229 107DOPC C24 5573 5.189 1.387 7.868 0.3493 -0.9706 0.0337 107DOPC H4R 5574 5.097 1.443 7.894 -0.7295 -1.9447 -1.4985 107DOPC H4S 5575 5.259 1.380 7.954 1.5606 -1.0519 -0.9266 107DOPC C25 5576 5.134 1.243 7.831 -0.2909 0.2115 -0.7714 107DOPC H5R 5577 5.106 1.194 7.926 -0.7614 -0.8005 -1.4190 107DOPC H5S 5578 5.219 1.185 7.788 0.3498 -0.3928 1.2228 107DOPC C26 5579 5.016 1.231 7.732 -0.3492 0.3127 -0.3620 107DOPC H6R 5580 5.050 1.286 7.641 0.0411 2.5756 1.0880 107DOPC H6S 5581 4.950 1.294 7.795 1.7937 0.5898 1.7271 107DOPC C27 5582 4.971 1.090 7.703 -0.6710 0.1451 0.6733 107DOPC H7R 5583 4.956 1.036 7.799 0.5797 -1.0381 0.2372 107DOPC H7S 5584 5.054 1.025 7.667 -3.7157 -3.3146 -0.7995 107DOPC C28 5585 4.846 1.081 7.607 -0.0176 0.0681 -0.3748 107DOPC H8R 5586 4.874 1.145 7.520 -0.8209 3.8639 1.8954 107DOPC H8S 5587 4.765 1.135 7.660 2.0403 -0.5583 3.8423 107DOPC C29 5588 4.804 0.947 7.564 0.1365 -0.0856 -0.9687 107DOPC H9R 5589 4.798 0.880 7.651 1.9772 -0.4808 -1.0998 107DOPC C210 5590 4.792 0.897 7.439 -0.1029 0.3335 -0.3519 107DOPC H10R 5591 4.777 0.789 7.424 -0.1486 0.6874 -3.5488 107DOPC C211 5592 4.802 0.965 7.310 0.4686 -0.5445 0.0868 107DOPC H11R 5593 4.857 0.902 7.236 1.2156 0.7276 -0.4774 107DOPC H11S 5594 4.856 1.061 7.321 0.8616 -0.7209 -0.2718 107DOPC C212 5595 4.666 1.001 7.248 0.1667 0.1673 -0.2352 107DOPC H12R 5596 4.607 1.076 7.304 -0.3080 0.6771 -1.3735 107DOPC H12S 5597 4.613 0.904 7.260 2.9560 -1.5375 -0.5839 107DOPC C213 5598 4.681 1.035 7.097 -0.0348 0.1552 -0.5011 107DOPC H13R 5599 4.736 0.951 7.049 -0.5905 -0.8189 0.5422 107DOPC H13S 5600 4.724 1.137 7.086 2.0560 -0.4599 1.3467 107DOPC C214 5601 4.539 1.040 7.043 -0.9334 -0.7738 -0.1243 107DOPC H14R 5602 4.473 1.109 7.100 0.4644 1.1986 -0.8005 107DOPC H14S 5603 4.490 0.942 7.064 0.3821 -1.6666 -1.0430 107DOPC C215 5604 4.532 1.067 6.891 0.0159 0.3589 0.6796 107DOPC H15R 5605 4.585 0.986 6.834 0.8376 2.8252 -2.3598 107DOPC H15S 5606 4.584 1.163 6.872 2.1306 -0.4234 2.1821 107DOPC C216 5607 4.395 1.075 6.832 -0.5543 0.6217 0.1911 107DOPC H16R 5608 4.382 1.110 6.728 -0.9741 0.1589 0.0834 107DOPC H16S 5609 4.335 1.130 6.907 -1.0555 0.2649 0.0564 107DOPC C217 5610 4.325 0.937 6.817 0.0981 -0.3392 -0.1863 107DOPC H17R 5611 4.221 0.957 6.783 0.4237 0.4774 -0.7038 107DOPC H17S 5612 4.316 0.885 6.915 -4.1427 0.4434 0.0328 107DOPC C218 5613 4.385 0.847 6.714 0.8874 -0.3943 -0.1014 107DOPC H18R 5614 4.318 0.759 6.701 -0.6337 0.3376 2.2170 107DOPC H18S 5615 4.488 0.819 6.745 0.6345 -0.7305 0.4441 107DOPC H18T 5616 4.383 0.893 6.613 0.4174 -1.3257 -0.5343 107DOPC C33 5617 5.372 2.163 7.341 -0.0327 0.4007 -0.6779 107DOPC H3X 5618 5.299 2.241 7.309 0.3572 2.6228 3.2409 107DOPC H3Y 5619 5.352 2.073 7.280 -0.5031 -0.1063 0.2148 107DOPC C34 5620 5.522 2.197 7.298 0.2218 -0.3788 0.0509 107DOPC H4X 5621 5.574 2.099 7.307 -2.5110 -1.8604 1.0066 107DOPC H4Y 5622 5.566 2.257 7.381 0.0217 -3.0983 2.2782 107DOPC C35 5623 5.536 2.256 7.163 0.4404 0.4944 0.4373 107DOPC H5X 5624 5.639 2.297 7.161 0.6669 -0.0893 -1.8760 107DOPC H5Y 5625 5.482 2.353 7.159 -1.5830 -0.6084 -0.8884 107DOPC C36 5626 5.493 2.173 7.042 -0.5414 0.2017 0.2670 107DOPC H6X 5627 5.395 2.121 7.051 0.0210 -1.2400 -1.2694 107DOPC H6Y 5628 5.481 2.233 6.950 -1.9961 -1.6307 -0.8050 107DOPC C37 5629 5.603 2.066 7.005 0.5712 0.4107 0.5869 107DOPC H7X 5630 5.703 2.111 6.990 0.5492 1.1680 2.4003 107DOPC H7Y 5631 5.603 1.993 7.089 0.2206 -0.5988 -0.2657 107DOPC C38 5632 5.567 1.980 6.884 -0.2635 -0.2847 0.1516 107DOPC H8X 5633 5.463 1.940 6.883 -0.5485 0.4246 0.6612 107DOPC H8Y 5634 5.621 1.883 6.894 -0.4680 -0.2992 1.3533 107DOPC C39 5635 5.612 2.049 6.758 0.3587 0.7564 -0.3857 107DOPC H9X 5636 5.720 2.054 6.743 0.6266 -0.2337 1.0297 107DOPC C310 5637 5.538 2.102 6.662 0.2761 0.0195 -0.7335 107DOPC H10X 5638 5.593 2.159 6.587 1.0081 0.5596 0.1875 107DOPC C311 5639 5.384 2.116 6.670 -1.0174 0.1810 -0.4029 107DOPC H11X 5640 5.370 2.225 6.687 -0.9631 0.0047 0.8121 107DOPC H11Y 5641 5.333 2.045 6.740 -1.3699 1.6408 0.8708 107DOPC C312 5642 5.315 2.094 6.533 0.1960 0.1815 -0.1713 107DOPC H12X 5643 5.206 2.080 6.547 0.4539 -1.5198 0.4080 107DOPC H12Y 5644 5.367 2.006 6.489 0.6996 -0.5804 1.8261 107DOPC C313 5645 5.352 2.216 6.445 0.6546 0.2596 -0.0186 107DOPC H13X 5646 5.301 2.308 6.483 -0.2372 -0.2377 0.0157 107DOPC H13Y 5647 5.461 2.238 6.448 1.2228 -1.7439 -2.6788 107DOPC C314 5648 5.312 2.189 6.305 -0.2840 0.2998 0.4141 107DOPC H14X 5649 5.364 2.095 6.276 -0.2282 0.3378 0.3899 107DOPC H14Y 5650 5.202 2.177 6.305 -0.1755 -0.8217 0.5762 107DOPC C315 5651 5.366 2.301 6.218 -0.1514 -0.4999 -0.0549 107DOPC H15X 5652 5.472 2.268 6.207 -0.6189 -1.8748 -0.5437 107DOPC H15Y 5653 5.356 2.391 6.283 -2.1221 -1.5114 1.1294 107DOPC C316 5654 5.291 2.322 6.087 -0.2998 -0.1977 0.0135 107DOPC H16X 5655 5.185 2.311 6.117 -0.2271 -1.9802 -0.2936 107DOPC H16Y 5656 5.308 2.421 6.039 -0.7936 1.4822 3.0238 107DOPC C317 5657 5.318 2.209 5.983 0.0484 0.3499 0.2317 107DOPC H17X 5658 5.429 2.205 5.980 0.2703 3.7074 0.0220 107DOPC H17Y 5659 5.282 2.109 6.016 -0.0734 0.0633 -0.7441 107DOPC C318 5660 5.262 2.244 5.849 0.1682 -0.5868 -0.3372 107DOPC H18X 5661 5.279 2.162 5.775 -0.2919 0.2308 -1.3711 107DOPC H18Y 5662 5.155 2.266 5.868 1.0140 1.0717 3.3401 107DOPC H18Z 5663 5.325 2.331 5.822 2.1862 -1.2092 2.0035 108DOPC N 5664 9.024 4.028 8.228 -0.2854 0.4498 -0.0541 108DOPC C12 5665 8.965 4.151 8.296 0.3351 -0.8015 -0.1705 108DOPC H12A 5666 9.048 4.210 8.332 0.3857 -1.6913 1.2602 108DOPC H12B 5667 8.912 4.129 8.388 1.0015 -0.0726 0.4094 108DOPC C13 5668 9.099 4.060 8.103 0.1397 -0.0091 -0.7346 108DOPC H13A 5669 9.198 4.094 8.129 -0.2852 0.1501 0.7613 108DOPC H13B 5670 9.110 3.978 8.034 0.0540 0.0348 -0.8001 108DOPC H13C 5671 9.047 4.145 8.061 0.5121 -0.1882 -1.5687 108DOPC C14 5672 8.913 3.938 8.184 0.5794 0.5027 -0.5463 108DOPC H14A 5673 8.955 3.854 8.130 0.7325 -0.9188 1.6694 108DOPC H14B 5674 8.862 3.899 8.271 -0.6203 -0.3016 -1.5817 108DOPC H14C 5675 8.847 3.993 8.119 2.2577 2.8293 -0.4295 108DOPC C15 5676 9.110 3.947 8.330 1.3605 -0.6621 -0.0348 108DOPC H15A 5677 9.151 3.858 8.285 -0.6914 -1.5208 -0.2902 108DOPC H15B 5678 9.053 3.920 8.418 -0.9088 0.7507 -0.9655 108DOPC H15C 5679 9.195 4.004 8.364 1.4955 -0.7457 -0.2332 108DOPC C11 5680 8.867 4.237 8.205 0.1545 0.0830 0.3368 108DOPC H11A 5681 8.823 4.321 8.264 0.6976 0.3995 0.2963 108DOPC H11B 5682 8.918 4.285 8.119 0.3769 -0.7931 -0.0295 108DOPC P 5683 8.603 4.186 8.174 -0.0518 -0.0371 0.2439 108DOPC O13 5684 8.556 4.182 8.317 0.0411 -0.0771 -0.0834 108DOPC O14 5685 8.522 4.098 8.083 -0.0660 0.2469 -0.1911 108DOPC O12 5686 8.758 4.163 8.150 -0.0545 0.0616 0.3251 108DOPC O11 5687 8.583 4.331 8.120 -0.0306 -0.0237 -0.5767 108DOPC C1 5688 8.617 4.376 7.993 0.1586 0.4094 0.1858 108DOPC HA 5689 8.681 4.301 7.941 -0.5541 0.6812 -1.1141 108DOPC HB 5690 8.681 4.467 7.997 -1.3850 1.5925 -0.6188 108DOPC C2 5691 8.484 4.420 7.934 0.1508 0.7550 -0.4420 108DOPC HS 5692 8.414 4.335 7.922 -0.9190 1.5065 0.3382 108DOPC O21 5693 8.513 4.464 7.799 -0.8341 0.6192 0.0620 108DOPC C21 5694 8.540 4.378 7.708 0.0634 0.3378 -0.1374 108DOPC O22 5695 8.547 4.256 7.723 -0.1106 -0.2322 0.1455 108DOPC C22 5696 8.573 4.461 7.590 -0.6760 0.6862 0.4921 108DOPC H2R 5697 8.664 4.523 7.604 1.6951 -2.3265 -0.5194 108DOPC H2S 5698 8.489 4.529 7.565 -3.2318 -2.8974 -1.7731 108DOPC C3 5699 8.427 4.542 8.017 0.2734 0.4085 0.3864 108DOPC HX 5700 8.492 4.626 7.983 -0.2000 0.1305 -1.2974 108DOPC HY 5701 8.433 4.520 8.126 -0.1180 0.3440 0.3971 108DOPC O31 5702 8.296 4.571 7.973 0.5512 -0.1169 0.3606 108DOPC C31 5703 8.239 4.681 7.994 0.0180 0.1084 0.1797 108DOPC O32 5704 8.295 4.785 8.027 -0.5142 -0.7333 0.5971 108DOPC C32 5705 8.086 4.668 7.975 -0.4342 -0.0496 0.2144 108DOPC H2X 5706 8.060 4.573 7.923 1.7158 0.1282 -1.3090 108DOPC H2Y 5707 8.038 4.685 8.073 0.1727 0.5123 0.4212 108DOPC C23 5708 8.584 4.372 7.461 -0.5802 0.7591 0.5031 108DOPC H3R 5709 8.490 4.314 7.449 0.9917 -1.7668 -0.2933 108DOPC H3S 5710 8.667 4.298 7.463 -4.0824 -3.5928 3.4550 108DOPC C24 5711 8.616 4.454 7.328 0.4444 -0.6083 -0.3400 108DOPC H4R 5712 8.693 4.534 7.337 -1.1793 0.9325 0.5577 108DOPC H4S 5713 8.520 4.507 7.312 -0.0531 -1.5165 -0.4191 108DOPC C25 5714 8.648 4.381 7.201 -0.7447 -0.2174 0.1397 108DOPC H5R 5715 8.566 4.307 7.194 -0.5005 -0.5172 0.3768 108DOPC H5S 5716 8.742 4.324 7.218 1.0658 2.8764 1.3994 108DOPC C26 5717 8.660 4.472 7.081 -0.1410 0.0949 0.2706 108DOPC H6R 5718 8.635 4.577 7.109 -0.2797 0.8420 -2.3471 108DOPC H6S 5719 8.584 4.438 7.007 1.3571 -1.0807 -0.8013 108DOPC C27 5720 8.790 4.468 6.998 0.2609 0.1224 1.0946 108DOPC H7R 5721 8.772 4.539 6.914 -1.0133 -0.2949 0.9945 108DOPC H7S 5722 8.804 4.366 6.957 0.5166 0.4821 0.2779 108DOPC C28 5723 8.916 4.508 7.080 -1.6144 0.6147 0.4140 108DOPC H8R 5724 8.932 4.431 7.158 0.7754 -0.4182 -0.9511 108DOPC H8S 5725 8.904 4.605 7.132 -1.9405 -0.1416 1.7800 108DOPC C29 5726 9.049 4.494 6.996 0.5513 -0.1056 0.6954 108DOPC H9R 5727 9.111 4.404 7.004 1.3355 0.0229 -2.3738 108DOPC C210 5728 9.086 4.579 6.894 0.3574 -0.1276 -0.3119 108DOPC H10R 5729 9.175 4.549 6.836 1.0607 -1.5354 1.3982 108DOPC C211 5730 9.002 4.696 6.839 0.0567 0.2802 0.6588 108DOPC H11R 5731 9.064 4.785 6.815 -0.0161 -0.2727 -1.7609 108DOPC H11S 5732 8.923 4.732 6.908 -2.6801 0.0435 -2.1288 108DOPC C212 5733 8.927 4.655 6.709 -0.2357 -0.2934 0.0871 108DOPC H12R 5734 8.856 4.733 6.674 -1.0322 0.9248 3.9914 108DOPC H12S 5735 8.866 4.565 6.734 -3.4036 1.4880 -0.6923 108DOPC C213 5736 9.016 4.609 6.589 0.1906 0.1746 0.8850 108DOPC H13R 5737 9.082 4.524 6.617 0.3128 1.4284 5.0082 108DOPC H13S 5738 9.081 4.694 6.561 2.5187 -1.5199 0.8096 108DOPC C214 5739 8.917 4.574 6.471 -0.0122 -0.2857 -0.3676 108DOPC H14R 5740 8.867 4.672 6.452 2.0882 1.3693 1.8279 108DOPC H14S 5741 8.839 4.503 6.506 -0.1271 0.4853 1.0128 108DOPC C215 5742 8.972 4.527 6.339 0.4245 0.4707 -0.5768 108DOPC H15R 5743 8.896 4.458 6.295 -0.8127 1.5276 -0.1733 108DOPC H15S 5744 9.072 4.480 6.350 0.1967 -0.2147 -1.3120 108DOPC C216 5745 8.999 4.638 6.239 0.5273 0.0821 0.7316 108DOPC H16R 5746 9.063 4.593 6.160 -0.5701 0.0858 -0.1829 108DOPC H16S 5747 9.064 4.715 6.285 2.5711 -1.7780 1.1464 108DOPC C217 5748 8.880 4.693 6.157 0.4384 0.4020 0.1406 108DOPC H17R 5749 8.805 4.612 6.147 2.2049 -1.2743 -0.0955 108DOPC H17S 5750 8.919 4.744 6.066 -1.3691 2.7530 0.5794 108DOPC C218 5751 8.806 4.805 6.225 0.5604 0.4991 0.4914 108DOPC H18R 5752 8.761 4.765 6.318 0.0708 -0.6617 -0.2137 108DOPC H18S 5753 8.717 4.836 6.167 0.3538 0.1819 0.6300 108DOPC H18T 5754 8.868 4.891 6.256 -0.6279 0.6242 2.7372 108DOPC C33 5755 8.032 4.777 7.887 0.0249 -0.0982 0.0636 108DOPC H3X 5756 8.050 4.871 7.943 -1.1304 -0.7504 1.6264 108DOPC H3Y 5757 7.921 4.769 7.877 -0.2295 1.8237 0.9335 108DOPC C34 5758 8.107 4.788 7.754 -0.5452 -0.5344 -0.7926 108DOPC H4X 5759 8.214 4.811 7.773 0.0902 -4.2136 0.9340 108DOPC H4Y 5760 8.073 4.874 7.693 2.0751 -0.2547 -2.0105 108DOPC C35 5761 8.101 4.678 7.655 -0.0013 0.4694 0.1196 108DOPC H5X 5762 7.992 4.657 7.642 -1.1254 3.8269 2.6486 108DOPC H5Y 5763 8.146 4.587 7.700 -1.6703 -0.4302 0.0666 108DOPC C36 5764 8.152 4.720 7.514 0.7845 0.5529 0.0518 108DOPC H6X 5765 8.099 4.797 7.454 -1.2510 -1.6173 -1.0492 108DOPC H6Y 5766 8.246 4.770 7.549 0.9691 1.2570 -1.3597 108DOPC C37 5767 8.207 4.606 7.437 -0.1588 0.2163 0.2839 108DOPC H7X 5768 8.294 4.568 7.495 -1.4188 -3.6275 -0.0877 108DOPC H7Y 5769 8.137 4.520 7.428 0.2268 -0.0278 -0.4679 108DOPC C38 5770 8.252 4.633 7.292 -0.7816 0.2793 -0.4146 108DOPC H8X 5771 8.295 4.539 7.252 -0.8140 0.3182 -0.5428 108DOPC H8Y 5772 8.324 4.718 7.290 -1.1281 0.7615 2.6414 108DOPC C39 5773 8.136 4.684 7.212 0.7802 0.3159 -0.1369 108DOPC H9X 5774 8.061 4.746 7.264 0.8832 -0.5140 1.0136 108DOPC C310 5775 8.110 4.650 7.083 0.5779 -0.2408 0.2855 108DOPC H10X 5776 8.019 4.691 7.035 0.7410 -1.0376 -0.7450 108DOPC C311 5777 8.202 4.566 6.997 0.2485 0.0183 0.5337 108DOPC H11X 5778 8.310 4.573 7.020 1.0903 -2.1450 -2.1811 108DOPC H11Y 5779 8.206 4.609 6.894 0.5354 0.2136 0.6235 108DOPC C312 5780 8.164 4.409 6.985 -0.1498 -0.2881 0.2266 108DOPC H12X 5781 8.185 4.363 7.084 1.9445 -0.5209 -0.2810 108DOPC H12Y 5782 8.239 4.372 6.911 0.2294 0.2842 0.3144 108DOPC C313 5783 8.022 4.371 6.942 -0.7275 -0.1453 -0.1100 108DOPC H13X 5784 8.025 4.263 6.968 1.6312 0.0861 0.8960 108DOPC H13Y 5785 7.954 4.426 7.010 -0.4499 -0.7584 0.6824 108DOPC C314 5786 7.980 4.380 6.794 -0.4633 0.2834 0.4420 108DOPC H14X 5787 7.884 4.326 6.782 -0.4606 -0.0605 1.7767 108DOPC H14Y 5788 7.964 4.485 6.762 1.4372 0.8304 1.1181 108DOPC C315 5789 8.080 4.323 6.692 -0.1574 0.4457 0.2634 108DOPC H15X 5790 8.075 4.214 6.712 0.6645 0.4320 0.4455 108DOPC H15Y 5791 8.186 4.355 6.708 0.6372 -0.6546 -2.3220 108DOPC C316 5792 8.034 4.369 6.553 0.0971 0.4998 0.4070 108DOPC H16X 5793 7.926 4.347 6.550 -0.2187 1.4033 2.8803 108DOPC H16Y 5794 8.036 4.479 6.532 0.5954 0.1489 -1.6141 108DOPC C317 5795 8.105 4.307 6.434 0.4771 0.5687 0.5143 108DOPC H17X 5796 8.213 4.332 6.431 0.6122 0.0557 -3.0466 108DOPC H17Y 5797 8.112 4.196 6.438 2.0705 0.6679 2.2631 108DOPC C318 5798 8.065 4.339 6.289 0.2075 0.6184 -0.5356 108DOPC H18X 5799 8.063 4.450 6.279 -1.7111 0.6517 -0.2415 108DOPC H18Y 5800 8.127 4.310 6.202 0.3834 1.2617 -0.6271 108DOPC H18Z 5801 7.956 4.318 6.275 0.6081 -1.6308 -0.6032 109DOPC N 5802 5.796 3.839 9.232 -0.3485 -0.6571 0.4056 109DOPC C12 5803 5.902 3.864 9.120 -0.4749 -0.6718 0.2590 109DOPC H12A 5804 6.005 3.847 9.145 -0.0096 1.9069 0.3585 109DOPC H12B 5805 5.899 3.972 9.118 2.3994 -0.2837 4.3358 109DOPC C13 5806 5.666 3.903 9.194 0.2943 -0.0096 0.0389 109DOPC H13A 5807 5.640 3.874 9.093 2.9930 -1.2518 -0.4068 109DOPC H13B 5808 5.583 3.865 9.251 0.7136 -0.6208 0.2531 109DOPC H13C 5809 5.672 4.010 9.177 0.8375 -0.0279 0.0973 109DOPC C14 5810 5.843 3.916 9.344 -0.0659 0.4526 -0.4707 109DOPC H14A 5811 5.833 4.022 9.323 -0.2403 0.6032 0.3372 109DOPC H14B 5812 5.770 3.909 9.423 -0.5074 1.2619 -0.7928 109DOPC H14C 5813 5.941 3.889 9.380 -1.0845 -1.5854 0.9764 109DOPC C15 5814 5.780 3.688 9.267 -0.4084 0.3382 0.7538 109DOPC H15A 5815 5.712 3.677 9.350 0.9591 -0.3056 1.8458 109DOPC H15B 5816 5.873 3.644 9.300 -0.9714 0.1900 2.2561 109DOPC H15C 5817 5.746 3.629 9.184 3.8677 1.5573 -2.2055 109DOPC C11 5818 5.881 3.801 8.990 -0.1973 0.1103 0.1167 109DOPC H11A 5819 5.954 3.841 8.916 -1.9250 -1.0505 -2.3686 109DOPC H11B 5820 5.920 3.697 8.992 0.2666 0.1667 -2.2853 109DOPC P 5821 5.665 3.681 8.894 -0.0822 -0.0792 -0.0063 109DOPC O13 5822 5.526 3.716 8.865 0.8778 0.1609 -0.0602 109DOPC O14 5823 5.691 3.570 8.986 -0.0555 0.5314 0.4246 109DOPC O12 5824 5.746 3.806 8.939 -0.2358 0.5224 -0.6585 109DOPC O11 5825 5.735 3.643 8.752 -0.4013 -0.4331 -0.3936 109DOPC C1 5826 5.780 3.751 8.666 0.5498 0.0872 0.2051 109DOPC HA 5827 5.861 3.810 8.715 0.7370 -0.2076 0.2571 109DOPC HB 5828 5.706 3.833 8.659 1.0036 0.3633 -2.1700 109DOPC C2 5829 5.814 3.702 8.519 0.4529 -0.2064 -0.3025 109DOPC HS 5830 5.898 3.629 8.526 1.2053 0.7146 0.7312 109DOPC O21 5831 5.863 3.816 8.440 0.1791 -0.0971 0.1693 109DOPC C21 5832 5.987 3.862 8.477 0.2156 0.5630 -0.1176 109DOPC O22 5833 6.054 3.811 8.566 -0.8832 -0.2306 -0.0626 109DOPC C22 5834 6.031 3.976 8.385 -0.3122 0.5632 0.4811 109DOPC H2R 5835 6.031 4.070 8.444 -1.3412 0.6725 0.3182 109DOPC H2S 5836 5.949 3.984 8.311 -0.5471 0.2767 0.7083 109DOPC C3 5837 5.699 3.631 8.444 -1.4640 0.0543 0.3951 109DOPC HX 5838 5.614 3.703 8.451 0.3027 2.0938 2.6429 109DOPC HY 5839 5.681 3.537 8.501 -1.1252 0.3914 1.0712 109DOPC O31 5840 5.744 3.609 8.304 0.0437 -0.3300 0.1208 109DOPC C31 5841 5.835 3.509 8.288 0.1537 0.0743 0.2326 109DOPC O32 5842 5.882 3.439 8.376 0.5154 -0.3771 0.2981 109DOPC C32 5843 5.865 3.490 8.138 0.3307 0.4627 -0.0566 109DOPC H2X 5844 5.767 3.472 8.090 -0.5753 1.1898 1.4357 109DOPC H2Y 5845 5.912 3.587 8.109 2.4377 -0.1061 1.2301 109DOPC C23 5846 6.169 3.946 8.331 1.0041 0.1750 0.5279 109DOPC H3R 5847 6.186 3.847 8.284 -0.7183 0.1767 -0.1418 109DOPC H3S 5848 6.242 3.965 8.413 2.4207 3.0944 -1.2244 109DOPC C24 5849 6.225 4.048 8.226 -0.0155 0.8451 0.1083 109DOPC H4R 5850 6.334 4.029 8.214 -0.0450 0.4544 0.4433 109DOPC H4S 5851 6.215 4.150 8.269 2.7228 1.6557 -0.9824 109DOPC C25 5852 6.158 4.037 8.082 -0.4618 -0.1106 -0.2938 109DOPC H5R 5853 6.047 4.044 8.087 -0.4551 1.1031 -1.3953 109DOPC H5S 5854 6.184 3.938 8.039 -0.4767 -0.7846 1.1799 109DOPC C26 5855 6.217 4.136 7.976 0.4635 0.0343 0.2399 109DOPC H6R 5856 6.327 4.139 7.984 0.6764 -1.6567 -1.3886 109DOPC H6S 5857 6.176 4.238 7.998 -0.1748 0.2583 -1.8277 109DOPC C27 5858 6.171 4.109 7.831 -0.3621 0.0945 0.4273 109DOPC H7R 5859 6.212 4.193 7.771 2.6533 -0.5563 1.3996 109DOPC H7S 5860 6.061 4.095 7.825 -0.2428 -0.4314 -0.8712 109DOPC C28 5861 6.230 3.981 7.767 -0.0934 0.0623 -1.0789 109DOPC H8R 5862 6.188 3.899 7.828 1.5771 -0.4401 -0.5644 109DOPC H8S 5863 6.339 3.995 7.784 -0.2881 -0.7684 1.1559 109DOPC C29 5864 6.190 3.965 7.624 -0.4612 0.2251 0.4023 109DOPC H9R 5865 6.083 3.945 7.606 -1.4337 0.9329 4.4982 109DOPC C210 5866 6.277 3.978 7.523 0.7084 -0.1894 0.0613 109DOPC H10R 5867 6.239 3.979 7.420 -0.8238 1.5621 0.5928 109DOPC C211 5868 6.422 4.018 7.524 -0.0570 -0.2285 -0.4547 109DOPC H11R 5869 6.449 4.029 7.631 -3.7229 0.0571 0.5590 109DOPC H11S 5870 6.445 4.117 7.478 -1.0428 0.7104 0.9810 109DOPC C212 5871 6.502 3.913 7.448 -0.2018 -0.3023 0.9921 109DOPC H12R 5872 6.469 3.810 7.473 -3.7864 0.4871 0.0304 109DOPC H12S 5873 6.612 3.925 7.456 -0.1550 -0.8605 1.2287 109DOPC C213 5874 6.478 3.930 7.295 0.1668 0.1774 -0.6418 109DOPC H13R 5875 6.471 4.036 7.263 0.7851 0.9846 1.6715 109DOPC H13S 5876 6.392 3.871 7.257 0.2923 -0.5164 0.1007 109DOPC C214 5877 6.604 3.879 7.220 0.3118 0.1238 -0.4275 109DOPC H14R 5878 6.640 3.778 7.249 -0.1270 0.6063 2.0804 109DOPC H14S 5879 6.693 3.943 7.238 2.0985 -1.9624 -1.4358 109DOPC C215 5880 6.594 3.888 7.073 0.1456 -0.4293 -0.3180 109DOPC H15R 5881 6.563 3.990 7.041 0.0923 0.2435 1.7500 109DOPC H15S 5882 6.512 3.820 7.043 -1.0470 1.8388 -2.6286 109DOPC C216 5883 6.718 3.843 7.005 0.1016 0.7198 -0.5510 109DOPC H16R 5884 6.737 3.743 7.050 1.0085 1.0044 -0.2798 109DOPC H16S 5885 6.807 3.909 7.019 1.1924 -0.4270 -1.8168 109DOPC C217 5886 6.695 3.811 6.859 -0.4016 0.1078 -0.2432 109DOPC H17R 5887 6.602 3.751 6.862 -1.4283 1.5382 -2.1099 109DOPC H17S 5888 6.786 3.755 6.830 2.3045 1.7042 4.1374 109DOPC C218 5889 6.670 3.940 6.781 -0.6831 0.0286 -0.4918 109DOPC H18R 5890 6.562 3.959 6.800 -0.1981 1.6608 0.8471 109DOPC H18S 5891 6.694 3.928 6.673 -0.3934 2.3251 -0.7243 109DOPC H18T 5892 6.720 4.034 6.814 -1.7751 1.2629 -2.1623 109DOPC C33 5893 5.959 3.375 8.109 -0.8815 0.6226 -0.5505 109DOPC H3X 5894 5.930 3.282 8.162 -0.3781 -0.1419 -1.5739 109DOPC H3Y 5895 6.063 3.401 8.141 -0.8457 0.8996 -0.8871 109DOPC C34 5896 5.958 3.347 7.964 0.5295 -0.0185 0.7428 109DOPC H4X 5897 6.048 3.288 7.938 1.9116 1.9992 0.7101 109DOPC H4Y 5898 5.956 3.443 7.909 -1.3466 -1.1274 -1.2654 109DOPC C35 5899 5.838 3.271 7.921 -0.2078 0.4950 0.0171 109DOPC H5X 5900 5.742 3.320 7.944 -1.4897 -0.1355 -3.4034 109DOPC H5Y 5901 5.847 3.179 7.983 1.5615 -0.7938 -2.0114 109DOPC C36 5902 5.837 3.233 7.771 0.2535 0.4577 0.6565 109DOPC H6X 5903 5.929 3.191 7.725 -0.6812 -2.3706 1.1655 109DOPC H6Y 5904 5.763 3.151 7.760 -0.5535 1.0251 1.6199 109DOPC C37 5905 5.803 3.351 7.673 1.4028 0.4387 -0.0345 109DOPC H7X 5906 5.709 3.404 7.702 1.1995 0.0163 0.0809 109DOPC H7Y 5907 5.881 3.430 7.680 0.4206 1.3618 0.9531 109DOPC C38 5908 5.786 3.299 7.525 -0.6132 -0.2695 0.5151 109DOPC H8X 5909 5.883 3.268 7.482 -0.9387 0.6918 -0.9777 109DOPC H8Y 5910 5.768 3.389 7.463 -0.9714 -2.4475 -2.7970 109DOPC C39 5911 5.672 3.200 7.503 0.8603 0.7047 0.8525 109DOPC H9X 5912 5.585 3.225 7.566 1.0237 3.0909 0.2446 109DOPC C310 5913 5.675 3.079 7.443 0.3166 -0.0653 -0.1484 109DOPC H10X 5914 5.584 3.025 7.414 -0.9455 0.4476 2.6050 109DOPC C311 5915 5.795 3.015 7.374 0.5059 -0.7614 0.4579 109DOPC H11X 5916 5.885 3.076 7.399 -0.8755 1.6879 -0.2471 109DOPC H11Y 5917 5.786 3.011 7.264 0.9926 0.5334 0.3593 109DOPC C312 5918 5.824 2.871 7.423 -0.0284 0.5198 0.0287 109DOPC H12X 5919 5.749 2.795 7.392 0.6266 0.4826 -1.5588 109DOPC H12Y 5920 5.832 2.878 7.533 2.0477 -0.7222 0.0062 109DOPC C313 5921 5.953 2.815 7.366 0.2535 0.5792 0.1375 109DOPC H13X 5922 6.028 2.886 7.408 1.0562 -0.3916 0.3992 109DOPC H13Y 5923 5.957 2.711 7.407 -2.9573 -0.6525 -2.2930 109DOPC C314 5924 5.975 2.823 7.203 -0.2878 -0.0226 -0.0696 109DOPC H14X 5925 5.892 2.758 7.167 1.3847 -3.0643 1.2517 109DOPC H14Y 5926 5.962 2.929 7.172 -0.9788 -0.3775 -1.0304 109DOPC C315 5927 6.110 2.766 7.164 -0.4207 -0.6116 0.1270 109DOPC H15X 5928 6.113 2.657 7.185 1.0336 -0.2945 1.7705 109DOPC H15Y 5929 6.184 2.815 7.230 -1.6216 -0.8807 1.7468 109DOPC C316 5930 6.148 2.798 7.015 -0.3673 0.2496 0.5464 109DOPC H16X 5931 6.067 2.762 6.948 -1.1311 2.2037 0.3626 109DOPC H16Y 5932 6.152 2.907 6.997 0.3343 0.1176 -0.1323 109DOPC C317 5933 6.284 2.731 6.985 -0.5693 -0.1527 0.0642 109DOPC H17X 5934 6.348 2.764 7.069 1.6490 -0.4412 -1.4151 109DOPC H17Y 5935 6.259 2.623 6.989 -0.8539 -0.1712 -1.4463 109DOPC C318 5936 6.353 2.757 6.850 0.0131 -0.0729 0.6908 109DOPC H18X 5937 6.406 2.854 6.854 1.1370 -0.5851 -0.7593 109DOPC H18Y 5938 6.432 2.683 6.825 -1.8779 -1.4305 -1.7197 109DOPC H18Z 5939 6.286 2.758 6.761 0.6063 1.2670 0.2351 110DOPC N 5940 10.468 4.904 7.789 0.3884 -0.1852 0.1372 110DOPC C12 5941 10.436 4.761 7.733 -0.4722 0.6089 -0.0061 110DOPC H12A 5942 10.468 4.758 7.630 0.7095 1.3749 0.3099 110DOPC H12B 5943 10.331 4.743 7.750 -0.2345 -1.0456 -0.1686 110DOPC C13 5944 10.597 4.966 7.735 0.4807 0.1995 0.1260 110DOPC H13A 5945 10.612 5.063 7.781 0.2637 -0.1816 1.0338 110DOPC H13B 5946 10.683 4.902 7.746 2.5382 2.7051 -0.6225 110DOPC H13C 5947 10.586 4.983 7.629 -1.5096 2.2357 0.5822 110DOPC C14 5948 10.465 4.899 7.937 0.1599 0.5209 0.6472 110DOPC H14A 5949 10.523 4.821 7.983 -0.1817 -0.5290 -0.6344 110DOPC H14B 5950 10.495 4.988 7.990 3.3313 0.4499 -0.8211 110DOPC H14C 5951 10.360 4.891 7.963 0.1966 3.1752 1.8936 110DOPC C15 5952 10.358 5.003 7.744 -0.2529 -0.4467 -0.4389 110DOPC H15A 5953 10.403 5.101 7.747 -0.4110 -0.3846 -0.0621 110DOPC H15B 5954 10.278 5.006 7.816 1.8419 0.7209 1.9725 110DOPC H15C 5955 10.327 4.984 7.642 0.6180 1.2379 -1.0540 110DOPC C11 5956 10.512 4.644 7.802 0.4565 -0.0978 -1.0453 110DOPC H11A 5957 10.473 4.621 7.903 1.7426 -0.5499 -0.6357 110DOPC H11B 5958 10.491 4.554 7.741 0.7146 -1.7818 1.2305 110DOPC P 5959 10.750 4.552 7.786 0.0501 -0.4045 0.2156 110DOPC O13 5960 10.703 4.432 7.863 -0.2509 -0.4143 -0.5804 110DOPC O14 5961 10.886 4.603 7.806 -0.5354 0.1389 -0.0834 110DOPC O12 5962 10.650 4.670 7.815 0.1753 0.0901 0.4568 110DOPC O11 5963 10.727 4.517 7.633 0.0102 0.1012 -0.4163 110DOPC C1 5964 10.709 4.616 7.533 -0.4409 0.0678 -0.6919 110DOPC HA 5965 10.744 4.718 7.559 2.8241 -0.9584 -0.5739 110DOPC HB 5966 10.601 4.631 7.514 -0.1012 -1.0321 -4.2190 110DOPC C2 5967 10.754 4.568 7.398 -0.3577 0.3068 -0.7874 110DOPC HS 5968 10.682 4.489 7.369 -1.6196 0.4396 1.7146 110DOPC O21 5969 10.886 4.511 7.396 0.1488 0.5299 -0.3807 110DOPC C21 5970 10.996 4.575 7.442 0.6431 0.9761 0.9165 110DOPC O22 5971 10.999 4.686 7.487 -0.1559 0.0718 -0.1262 110DOPC C22 5972 11.120 4.486 7.428 -0.3879 0.7610 -0.0676 110DOPC H2R 5973 11.099 4.389 7.377 2.6427 -0.4486 0.7339 110DOPC H2S 5974 11.150 4.468 7.534 -1.8611 -2.8614 -0.1054 110DOPC C3 5975 10.734 4.692 7.298 0.2558 -0.9939 0.1309 110DOPC HX 5976 10.817 4.761 7.325 -0.4837 0.7839 -1.8801 110DOPC HY 5977 10.628 4.721 7.312 0.1802 -1.4373 0.5161 110DOPC O31 5978 10.753 4.644 7.163 -0.5295 -0.2656 -0.3706 110DOPC C31 5979 10.677 4.689 7.072 -0.3874 -0.7398 -1.2479 110DOPC O32 5980 10.583 4.768 7.093 -0.2560 -0.5768 -0.5208 110DOPC C32 5981 10.716 4.651 6.929 -0.9581 -0.0796 0.7154 110DOPC H2X 5982 10.706 4.745 6.870 -3.1253 0.3118 1.6124 110DOPC H2Y 5983 10.821 4.617 6.920 -0.4827 1.3158 0.7322 110DOPC C23 5984 11.245 4.553 7.373 0.3602 0.6329 -0.1176 110DOPC H3R 5985 11.327 4.477 7.369 -0.5371 -0.3078 -1.9759 110DOPC H3S 5986 11.277 4.624 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120DOPC O32 7360 9.065 7.846 7.925 -0.0544 -0.5334 0.0731 120DOPC C32 7361 9.024 7.818 7.677 -0.7301 -0.3902 -0.7002 120DOPC H2X 7362 9.032 7.907 7.610 -0.8323 1.0555 1.1252 120DOPC H2Y 7363 9.073 7.729 7.633 1.7294 -0.5977 2.1500 120DOPC C23 7364 9.345 8.343 7.456 0.9512 -0.5797 0.7954 120DOPC H3R 7365 9.266 8.292 7.397 0.1297 0.4263 1.0000 120DOPC H3S 7366 9.447 8.324 7.415 0.0164 -2.9471 -0.6138 120DOPC C24 7367 9.326 8.498 7.437 0.1483 0.0892 0.0527 120DOPC H4R 7368 9.337 8.526 7.330 -3.4151 0.5641 -0.3205 120DOPC H4S 7369 9.401 8.544 7.504 1.5627 -1.3394 -0.4866 120DOPC C25 7370 9.180 8.546 7.477 0.2857 -0.0336 -0.6033 120DOPC H5R 7371 9.189 8.642 7.532 -2.2563 -0.6638 1.0955 120DOPC H5S 7372 9.132 8.473 7.546 -0.0934 2.6095 2.1646 120DOPC C26 7373 9.093 8.582 7.353 -0.0383 0.1762 0.9095 120DOPC H6R 7374 9.088 8.499 7.279 1.5218 0.4993 0.4086 120DOPC H6S 7375 9.147 8.668 7.309 -1.0557 -0.1337 -1.0699 120DOPC C27 7376 8.952 8.631 7.377 -0.0394 -0.5262 -0.2678 120DOPC H7R 7377 8.955 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0.0865 -0.2717 -0.6547 120DOPC H3X 7412 8.835 7.862 7.766 -1.6730 -0.4286 -1.6955 120DOPC H3Y 7413 8.883 7.686 7.769 0.8810 0.5058 0.5287 120DOPC C34 7414 8.782 7.760 7.591 -0.1252 0.3671 0.2954 120DOPC H4X 7415 8.793 7.830 7.505 -0.5651 1.5234 1.1438 120DOPC H4Y 7416 8.684 7.791 7.633 -0.2979 0.7716 -0.3933 120DOPC C35 7417 8.790 7.629 7.520 -0.2412 0.6413 0.2635 120DOPC H5X 7418 8.806 7.548 7.594 0.7513 0.3627 -0.2431 120DOPC H5Y 7419 8.878 7.617 7.454 -0.7889 0.5794 -0.4786 120DOPC C36 7420 8.667 7.598 7.437 -0.1486 -0.2274 -0.3097 120DOPC H6X 7421 8.577 7.604 7.503 1.2415 2.9951 1.5595 120DOPC H6Y 7422 8.642 7.678 7.364 0.5716 1.1447 0.8756 120DOPC C37 7423 8.678 7.456 7.377 -0.2262 0.5403 0.2723 120DOPC H7X 7424 8.774 7.446 7.322 0.9991 -0.8869 2.5628 120DOPC H7Y 7425 8.673 7.382 7.459 -2.2475 2.1745 1.7348 120DOPC C38 7426 8.564 7.408 7.285 -0.6542 -0.4795 0.2377 120DOPC H8X 7427 8.467 7.442 7.326 -1.5252 -1.1019 -1.2160 120DOPC H8Y 7428 8.560 7.297 7.282 -0.4204 -0.5306 1.3600 120DOPC C39 7429 8.595 7.472 7.153 0.1725 0.1499 -0.3104 120DOPC H9X 7430 8.605 7.581 7.156 -1.2293 0.3639 -1.9632 120DOPC C310 7431 8.625 7.410 7.038 -0.0718 -0.4635 0.2344 120DOPC H10X 7432 8.649 7.475 6.952 2.1063 -0.8987 0.4447 120DOPC C311 7433 8.629 7.262 7.016 -0.2651 -0.5317 0.0086 120DOPC H11X 7434 8.655 7.205 7.108 0.3022 1.0371 0.8599 120DOPC H11Y 7435 8.706 7.234 6.940 1.0090 0.4379 0.8929 120DOPC C312 7436 8.502 7.197 6.956 0.2779 -0.1379 -0.1278 120DOPC H12X 7437 8.408 7.237 7.000 1.2176 0.8358 1.0775 120DOPC H12Y 7438 8.517 7.090 6.981 1.2982 -0.0321 -0.2234 120DOPC C313 7439 8.491 7.195 6.803 -0.2757 -0.0696 0.2557 120DOPC H13X 7440 8.501 7.299 6.766 -1.1097 -0.9232 -2.6011 120DOPC H13Y 7441 8.572 7.138 6.752 -1.1854 0.8330 -2.3351 120DOPC C314 7442 8.359 7.134 6.753 -0.1863 -0.1074 0.0964 120DOPC H14X 7443 8.370 7.029 6.787 2.5792 0.9297 2.8582 120DOPC H14Y 7444 8.281 7.194 6.805 0.2725 1.5971 -1.1124 120DOPC C315 7445 8.321 7.148 6.601 -0.1339 -0.1883 1.0184 120DOPC H15X 7446 8.321 7.256 6.575 -2.0367 -0.2374 0.7124 120DOPC H15Y 7447 8.217 7.113 6.587 -0.4975 0.6216 1.6522 120DOPC C316 7448 8.403 7.064 6.509 0.0952 0.4889 -0.5557 120DOPC H16X 7449 8.508 7.099 6.496 -0.2952 1.5168 -0.9810 120DOPC H16Y 7450 8.396 6.958 6.542 0.5203 -0.4673 -3.3093 120DOPC C317 7451 8.342 7.052 6.362 -0.7040 -0.7356 0.2363 120DOPC H17X 7452 8.412 6.989 6.304 0.7828 0.4750 0.6264 120DOPC H17Y 7453 8.244 7.000 6.371 -1.7922 1.4219 2.3122 120DOPC C318 7454 8.340 7.183 6.273 -0.5344 -0.3157 -0.0148 120DOPC H18X 7455 8.439 7.233 6.272 -0.7237 0.0557 -0.6215 120DOPC H18Y 7456 8.313 7.151 6.170 -0.6460 -1.3215 0.3088 120DOPC H18Z 7457 8.271 7.251 6.326 -2.2977 -0.0817 -2.4709 121DOPC N 7458 3.045 0.666 9.101 -0.1488 -0.6068 -0.0699 121DOPC C12 7459 3.089 0.568 8.989 -0.0072 -0.0996 1.0440 121DOPC H12A 7460 3.087 0.472 9.038 2.4826 -0.4150 0.6930 121DOPC H12B 7461 3.194 0.584 8.966 -0.0164 -0.4317 0.7749 121DOPC C13 7462 3.136 0.674 9.211 0.6607 -0.8247 0.1723 121DOPC H13A 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8.795 -0.2985 0.0949 0.5061 121DOPC O11 7481 2.959 0.522 8.581 0.1483 0.3045 -0.0789 121DOPC C1 7482 2.860 0.452 8.510 -0.3615 0.2505 0.0341 121DOPC HA 7483 2.764 0.506 8.519 0.7460 2.1367 1.1902 121DOPC HB 7484 2.848 0.355 8.564 2.1667 0.9743 2.1213 121DOPC C2 7485 2.893 0.433 8.356 0.4945 -0.6875 0.4598 121DOPC HS 7486 2.999 0.405 8.342 0.6154 -0.6677 1.3033 121DOPC O21 7487 2.859 0.549 8.274 -0.0927 0.2974 0.3876 121DOPC C21 7488 2.939 0.652 8.281 -0.7782 -0.4652 -0.4691 121DOPC O22 7489 3.050 0.660 8.336 -0.2026 0.2075 -0.3370 121DOPC C22 7490 2.894 0.766 8.181 0.8402 0.1185 -0.0331 121DOPC H2R 7491 2.896 0.862 8.237 4.1366 -0.6205 1.3797 121DOPC H2S 7492 2.791 0.735 8.153 0.0626 2.7266 -0.3268 121DOPC C3 7493 2.813 0.314 8.298 0.2440 -0.4622 1.0132 121DOPC HX 7494 2.704 0.333 8.310 0.1449 -0.2301 -0.1589 121DOPC HY 7495 2.839 0.221 8.354 -0.1252 -1.3359 -0.2120 121DOPC O31 7496 2.832 0.305 8.154 0.0541 0.3424 -0.2421 121DOPC C31 7497 2.925 0.218 8.115 -0.2441 -0.3935 -0.3038 121DOPC O32 7498 3.029 0.192 8.180 0.7329 0.4594 0.4387 121DOPC C32 7499 2.871 0.155 7.981 0.6138 -0.3672 0.1343 121DOPC H2X 7500 2.809 0.066 8.006 0.1055 0.3192 1.4531 121DOPC H2Y 7501 2.806 0.231 7.933 -0.1715 -0.6390 0.7352 121DOPC C23 7502 2.993 0.776 8.062 -0.3553 0.3101 0.0829 121DOPC H3R 7503 3.091 0.790 8.112 -0.9179 0.6145 1.1319 121DOPC H3S 7504 2.980 0.876 8.015 -1.1181 0.1444 -0.0761 121DOPC C24 7505 2.983 0.677 7.951 0.3769 0.0501 0.3248 121DOPC H4R 7506 2.879 0.679 7.913 -0.3789 0.5302 2.3420 121DOPC H4S 7507 2.990 0.579 8.003 0.2873 1.0258 2.2630 121DOPC C25 7508 3.097 0.696 7.854 -0.3966 -0.1854 -0.5477 121DOPC H5R 7509 3.082 0.612 7.783 1.1483 0.1634 -1.3257 121DOPC H5S 7510 3.191 0.678 7.911 -0.7470 -0.0516 0.0809 121DOPC C26 7511 3.097 0.823 7.775 0.4021 -0.4210 -0.5373 121DOPC H6R 7512 3.120 0.902 7.850 -1.9442 1.6181 -1.7888 121DOPC H6S 7513 2.994 0.839 7.736 0.2629 -2.8526 -1.3055 121DOPC C27 7514 3.197 0.821 7.660 -0.3940 -0.7075 0.3255 121DOPC H7R 7515 3.142 0.764 7.582 -0.4446 1.7804 -1.5972 121DOPC H7S 7516 3.296 0.778 7.685 -0.1921 -0.5039 -0.1169 121DOPC C28 7517 3.220 0.969 7.599 -0.4173 -0.2935 -0.9587 121DOPC H8R 7518 3.311 1.013 7.644 -0.7865 -0.1286 -0.3688 121DOPC H8S 7519 3.126 1.013 7.637 -0.3954 -2.4767 2.0413 121DOPC C29 7520 3.229 0.979 7.446 0.1533 -0.9087 -0.8452 121DOPC H9R 7521 3.151 1.046 7.409 -1.2289 0.7693 4.3236 121DOPC C210 7522 3.318 0.926 7.363 0.0233 0.3712 -0.1947 121DOPC H10R 7523 3.316 0.948 7.255 1.0902 1.1205 -0.0753 121DOPC C211 7524 3.434 0.850 7.426 -0.4126 -0.8842 -0.0357 121DOPC H11R 7525 3.406 0.747 7.456 -0.6574 -0.8779 -0.2458 121DOPC H11S 7526 3.478 0.903 7.513 1.3486 -2.6739 0.2304 121DOPC C212 7527 3.557 0.838 7.327 -0.1258 0.6016 0.5167 121DOPC H12R 7528 3.514 0.783 7.241 -0.0287 -0.6016 1.2068 121DOPC H12S 7529 3.620 0.759 7.374 -1.2100 -1.1547 -0.8661 121DOPC C213 7530 3.630 0.970 7.287 -0.1780 0.6535 0.6997 121DOPC H13R 7531 3.639 1.039 7.374 -0.3817 0.2548 1.0407 121DOPC H13S 7532 3.567 1.020 7.210 0.3253 -1.6808 -1.3237 121DOPC C214 7533 3.766 0.958 7.218 -0.6471 -0.6083 1.0518 121DOPC H14R 7534 3.846 0.914 7.281 -0.1684 -1.3745 -0.0489 121DOPC H14S 7535 3.795 1.053 7.169 0.1895 -0.7927 1.1831 121DOPC C215 7536 3.751 0.864 7.094 0.2301 0.0940 -0.7672 121DOPC H15R 7537 3.661 0.896 7.039 -0.3542 -0.8349 -0.3728 121DOPC H15S 7538 3.719 0.762 7.124 -1.5160 1.1596 1.2580 121DOPC C216 7539 3.875 0.869 7.002 0.2136 0.3290 0.5863 121DOPC H16R 7540 3.967 0.849 7.061 -0.4567 0.9798 1.8972 121DOPC H16S 7541 3.882 0.972 6.960 -0.0647 0.0356 -0.2029 121DOPC C217 7542 3.867 0.765 6.885 1.0151 0.4298 0.1118 121DOPC H17R 7543 3.785 0.794 6.815 -0.3194 0.2895 1.5571 121DOPC H17S 7544 3.837 0.668 6.930 0.0979 0.9549 0.6740 121DOPC C218 7545 3.990 0.751 6.800 0.1289 0.7134 0.3210 121DOPC H18R 7546 3.981 0.683 6.712 1.3792 -1.3526 1.6882 121DOPC H18S 7547 4.067 0.701 6.863 -0.3653 -0.5624 -0.0433 121DOPC H18T 7548 4.021 0.852 6.768 -1.6503 1.1683 -0.0305 121DOPC C33 7549 2.992 0.115 7.895 0.2081 0.1273 -0.5318 121DOPC H3X 7550 3.049 0.033 7.943 -1.5270 -1.6383 -1.3459 121DOPC H3Y 7551 3.064 0.197 7.876 0.2922 0.6925 1.8912 121DOPC C34 7552 2.948 0.061 7.759 -0.2440 -0.1608 -0.1927 121DOPC H4X 7553 3.033 0.048 7.689 -1.0791 0.8276 -1.4382 121DOPC H4Y 7554 2.897 0.139 7.699 -1.3683 -1.3803 -0.8816 121DOPC C35 7555 2.864 11.739 7.759 0.0450 -0.0975 -0.0511 121DOPC H5X 7556 2.784 11.749 7.836 -1.6131 0.8079 -1.7830 121DOPC H5Y 7557 2.925 11.651 7.785 -0.7413 -0.9680 -1.0667 121DOPC C36 7558 2.796 11.725 7.618 0.0512 0.5563 -0.2651 121DOPC H6X 7559 2.866 11.779 7.551 0.8092 1.8239 1.4748 121DOPC H6Y 7560 2.787 11.617 7.592 -0.8001 0.2681 1.1045 121DOPC C37 7561 2.656 11.783 7.609 0.7664 -0.8531 -0.1560 121DOPC H7X 7562 2.585 11.736 7.681 -0.7343 -0.0571 -1.0569 121DOPC H7Y 7563 2.661 11.893 7.621 -2.1159 -0.4929 -1.2972 121DOPC C38 7564 2.597 11.766 7.474 0.4799 -0.8661 0.2436 121DOPC H8X 7565 2.604 11.659 7.447 2.9780 0.2374 -4.9512 121DOPC H8Y 7566 2.657 11.812 7.392 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0.1004 0.2972 -0.4612 121DOPC H15X 7584 2.593 0.256 6.752 0.8901 1.3831 -1.4135 121DOPC H15Y 7585 2.734 0.158 6.813 -0.3062 0.1107 -0.9694 121DOPC C316 7586 2.773 0.366 6.782 -0.0120 -0.3258 0.2797 121DOPC H16X 7587 2.718 0.462 6.786 -0.4068 -0.5024 -0.6591 121DOPC H16Y 7588 2.855 0.376 6.856 -1.1817 -2.0236 1.9178 121DOPC C317 7589 2.814 0.335 6.642 0.2812 0.2816 0.2166 121DOPC H17X 7590 2.896 0.406 6.620 1.7984 -0.9115 1.7321 121DOPC H17Y 7591 2.859 0.234 6.634 -1.3502 -0.7489 2.7479 121DOPC C318 7592 2.704 0.363 6.545 0.8357 0.2253 0.2188 121DOPC H18X 7593 2.637 0.276 6.530 -0.4745 1.1197 0.6759 121DOPC H18Y 7594 2.635 0.450 6.556 -0.5197 -0.7749 -0.0913 121DOPC H18Z 7595 2.745 0.373 6.442 0.5806 -0.7766 0.0096 122DOPC N 7596 10.898 7.273 8.136 -0.1851 0.0040 -0.3895 122DOPC C12 7597 10.918 7.376 8.019 -0.1610 -0.3370 0.5167 122DOPC H12A 7598 11.014 7.425 8.032 0.2231 -0.5288 -1.2838 122DOPC H12B 7599 10.839 7.449 8.027 1.9214 1.8002 4.3151 122DOPC C13 7600 10.767 7.205 8.124 0.1647 0.4098 0.0332 122DOPC H13A 7601 10.750 7.156 8.219 -0.5493 -0.9040 -0.7424 122DOPC H13B 7602 10.687 7.277 8.111 -0.1102 0.5982 2.2676 122DOPC H13C 7603 10.770 7.128 8.049 -0.1498 -2.8441 3.0885 122DOPC C14 7604 10.895 7.338 8.273 -0.1307 0.3887 0.2088 122DOPC H14A 7605 10.799 7.382 8.297 -0.9164 -1.1261 -0.0145 122DOPC H14B 7606 10.894 7.264 8.351 -0.5882 1.1071 0.9018 122DOPC H14C 7607 10.979 7.403 8.291 -0.1711 0.8628 -1.2044 122DOPC C15 7608 11.004 7.172 8.133 -0.6691 -0.3615 0.1055 122DOPC H15A 7609 11.003 7.103 8.051 3.4684 -0.4307 -0.1127 122DOPC H15B 7610 10.997 7.108 8.220 -0.6719 0.4183 0.6919 122DOPC H15C 7611 11.103 7.215 8.132 -1.4553 1.5748 0.8099 122DOPC C11 7612 10.927 7.317 7.872 0.5925 -0.2019 -0.1525 122DOPC H11A 7613 10.941 7.402 7.801 1.3648 -0.4161 -0.2551 122DOPC H11B 7614 11.023 7.262 7.861 2.9353 3.2378 1.4019 122DOPC P 7615 10.686 7.322 7.757 0.1929 0.2538 -0.3799 122DOPC O13 7616 10.605 7.406 7.852 0.0631 0.0165 -0.4621 122DOPC O14 7617 10.609 7.215 7.689 0.6645 -0.1728 -0.1573 122DOPC O12 7618 10.809 7.246 7.836 -0.3875 0.0563 1.3369 122DOPC O11 7619 10.750 7.424 7.650 -0.2903 0.2468 -0.0165 122DOPC C1 7620 10.839 7.366 7.560 0.1831 0.4285 0.2060 122DOPC HA 7621 10.865 7.258 7.563 -0.4797 0.1958 -1.5210 122DOPC HB 7622 10.936 7.420 7.570 -0.0954 0.7651 1.2647 122DOPC C2 7623 10.806 7.410 7.407 0.0633 0.5080 0.2899 122DOPC HS 7624 10.762 7.511 7.400 -0.8970 0.0958 0.2041 122DOPC O21 7625 10.711 7.315 7.346 -0.5621 -0.1885 0.1578 122DOPC C21 7626 10.721 7.183 7.350 1.1195 -0.1625 -0.3945 122DOPC O22 7627 10.818 7.118 7.369 0.1477 0.0596 -0.6374 122DOPC C22 7628 10.579 7.128 7.335 0.1203 0.0728 -0.8771 122DOPC H2R 7629 10.494 7.184 7.379 -1.0151 0.0074 -2.8828 122DOPC H2S 7630 10.570 7.029 7.384 -0.5185 1.5078 2.1528 122DOPC C3 7631 10.928 7.403 7.313 0.5565 -0.4623 -0.4247 122DOPC HX 7632 10.961 7.300 7.288 -2.1978 -1.4307 -0.4011 122DOPC HY 7633 11.016 7.454 7.359 -1.1169 0.2869 2.1634 122DOPC O31 7634 10.896 7.469 7.188 0.4321 0.1457 0.0628 122DOPC C31 7635 10.885 7.399 7.082 -0.0114 -0.3782 0.1540 122DOPC O32 7636 10.875 7.274 7.077 0.5455 0.0107 0.2498 122DOPC C32 7637 10.891 7.488 6.958 -0.3879 -0.0561 -0.0871 122DOPC H2X 7638 10.964 7.567 6.984 1.0516 -1.3180 -0.1421 122DOPC H2Y 7639 10.926 7.424 6.873 1.3009 0.2085 0.3774 122DOPC C23 7640 10.544 7.097 7.183 -0.0561 0.8812 -0.6503 122DOPC H3R 7641 10.641 7.082 7.132 -0.5975 -4.0486 -0.6702 122DOPC H3S 7642 10.489 7.179 7.131 -0.5975 1.0345 0.1296 122DOPC C24 7643 10.459 6.970 7.174 -0.1254 0.1096 0.4917 122DOPC H4R 7644 10.365 6.987 7.231 -0.1157 2.2356 -0.0415 122DOPC H4S 7645 10.507 6.888 7.232 0.1963 2.7892 4.4041 122DOPC C25 7646 10.432 6.933 7.030 -0.1060 1.0229 -0.3526 122DOPC H5R 7647 10.528 6.932 6.974 0.5042 -2.3181 0.5478 122DOPC H5S 7648 10.375 7.009 6.973 -1.3560 -1.4495 -2.6004 122DOPC C26 7649 10.363 6.786 7.022 0.1552 -0.2226 0.9492 122DOPC H6R 7650 10.253 6.788 7.039 0.1936 -0.7216 1.2653 122DOPC H6S 7651 10.420 6.717 7.088 1.6951 -1.7602 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0.2480 122DOPC H13R 7669 10.688 6.222 7.017 0.8792 -0.0724 0.4257 122DOPC H13S 7670 10.812 6.224 6.891 -0.5147 0.1593 1.4199 122DOPC C214 7671 10.688 6.051 6.884 -0.4572 0.1472 0.3161 122DOPC H14R 7672 10.756 6.023 6.801 0.9077 2.0409 0.7253 122DOPC H14S 7673 10.586 6.018 6.857 0.1691 -0.4434 -1.4655 122DOPC C215 7674 10.733 5.979 7.014 -0.4322 -0.1260 0.1315 122DOPC H15R 7675 10.658 6.007 7.091 -1.1449 -0.7555 -0.3128 122DOPC H15S 7676 10.830 6.017 7.051 2.2077 -1.6956 -4.3445 122DOPC C216 7677 10.740 5.825 6.999 -0.6353 0.3446 -0.1876 122DOPC H16R 7678 10.828 5.799 6.936 -0.5414 -0.9473 0.4388 122DOPC H16S 7679 10.650 5.781 6.949 -0.2620 -0.7300 0.0538 122DOPC C217 7680 10.763 5.750 7.136 -0.1376 -0.0985 1.3338 122DOPC H17R 7681 10.683 5.772 7.210 0.4020 1.6850 1.4215 122DOPC H17S 7682 10.852 5.795 7.185 -0.8791 2.2843 0.5923 122DOPC C218 7683 10.778 5.601 7.109 -0.2137 0.4691 0.9698 122DOPC H18R 7684 10.694 5.551 7.056 0.7355 -0.7143 0.5363 122DOPC H18S 7685 10.788 5.541 7.202 -2.5418 0.9261 1.5662 122DOPC H18T 7686 10.877 5.588 7.060 -0.0990 -2.4659 1.8147 122DOPC C33 7687 10.753 7.542 6.939 0.6160 -0.4994 -0.0681 122DOPC H3X 7688 10.746 7.606 6.849 -1.1491 -1.8931 -0.9908 122DOPC H3Y 7689 10.719 7.603 7.026 -0.9724 -1.1943 -0.1632 122DOPC C34 7690 10.644 7.434 6.916 -0.1338 0.8751 -0.3691 122DOPC H4X 7691 10.547 7.485 6.900 -0.7378 0.0158 0.4121 122DOPC H4Y 7692 10.633 7.379 7.012 -1.3285 3.0494 0.8155 122DOPC C35 7693 10.672 7.331 6.804 0.3812 0.3630 -0.4520 122DOPC H5X 7694 10.732 7.253 6.855 1.7653 0.4212 -1.8884 122DOPC H5Y 7695 10.726 7.373 6.716 -1.4498 0.6420 -1.4977 122DOPC C36 7696 10.534 7.274 6.752 -0.0376 0.5229 -0.7958 122DOPC H6X 7697 10.497 7.229 6.847 0.8256 -2.7218 -1.8760 122DOPC H6Y 7698 10.478 7.358 6.707 1.5010 3.1544 1.8128 122DOPC C37 7699 10.561 7.160 6.652 0.2761 -0.2028 -0.8195 122DOPC H7X 7700 10.620 7.200 6.567 -1.1074 -0.7330 -2.0741 122DOPC H7Y 7701 10.625 7.091 6.711 0.4473 0.9634 0.4197 122DOPC C38 7702 10.440 7.070 6.620 0.3481 0.2619 -0.1871 122DOPC H8X 7703 10.368 7.131 6.561 2.0075 1.7945 -0.7326 122DOPC H8Y 7704 10.388 7.037 6.712 1.3755 -1.3459 -0.1440 122DOPC C39 7705 10.485 6.950 6.545 -0.0167 0.0985 0.0907 122DOPC H9X 7706 10.521 6.862 6.600 -2.5998 -0.7749 0.5459 122DOPC C310 7707 10.493 6.959 6.411 0.0433 0.2021 -0.0541 122DOPC H10X 7708 10.502 6.865 6.355 -3.4253 -0.0436 -0.3812 122DOPC C311 7709 10.441 7.062 6.318 -0.2229 -0.1139 -0.3296 122DOPC H11X 7710 10.489 7.158 6.346 -0.6654 -0.2223 0.8746 122DOPC H11Y 7711 10.331 7.074 6.332 -0.2724 0.3145 -1.0291 122DOPC C312 7712 10.474 7.044 6.167 0.9518 0.4453 -0.4425 122DOPC H12X 7713 10.443 6.947 6.124 2.0600 -1.0533 1.9348 122DOPC H12Y 7714 10.583 7.047 6.147 0.9170 -1.8249 -1.1942 122DOPC C313 7715 10.402 7.163 6.089 -1.1984 -0.2397 0.0311 122DOPC H13X 7716 10.293 7.147 6.103 -0.9553 -0.2803 2.2268 122DOPC H13Y 7717 10.445 7.253 6.138 -0.9154 -1.6239 2.4712 122DOPC C314 7718 10.461 7.161 5.945 -0.2062 0.9328 -0.1411 122DOPC H14X 7719 10.561 7.206 5.956 1.5960 -2.7385 0.0139 122DOPC H14Y 7720 10.474 7.053 5.919 2.5004 0.8945 1.0365 122DOPC C315 7721 10.372 7.217 5.832 -0.3454 0.4773 -0.2953 122DOPC H15X 7722 10.318 7.306 5.871 -3.6861 -1.3952 -0.2679 122DOPC H15Y 7723 10.297 7.141 5.801 1.3998 -0.9890 -1.1152 122DOPC C316 7724 10.439 7.264 5.700 0.7466 -0.2719 0.2736 122DOPC H16X 7725 10.522 7.336 5.717 0.5589 0.1902 -0.6694 122DOPC H16Y 7726 10.477 7.173 5.649 -1.4740 -0.6106 -0.8888 122DOPC C317 7727 10.344 7.319 5.599 0.6203 -0.3996 0.0734 122DOPC H17X 7728 10.285 7.231 5.566 0.5996 -0.2847 -0.1982 122DOPC H17Y 7729 10.271 7.393 5.636 -0.1849 -0.1497 -1.8982 122DOPC C318 7730 10.416 7.375 5.476 0.5093 -0.0009 0.3087 122DOPC H18X 7731 10.474 7.469 5.495 -1.5937 1.7931 -1.6495 122DOPC H18Y 7732 10.485 7.305 5.424 -3.2854 -2.8472 -1.3112 122DOPC H18Z 7733 10.344 7.391 5.394 1.0370 -0.0366 -0.1710 123DOPC N 7734 3.353 4.086 9.008 0.4954 -0.1180 0.2361 123DOPC C12 7735 3.454 4.194 9.041 0.3317 0.2972 0.3373 123DOPC H12A 7736 3.437 4.280 8.978 -2.0017 -1.6048 -1.8138 123DOPC H12B 7737 3.547 4.158 9.001 0.1958 1.7080 -1.3947 123DOPC C13 7738 3.219 4.158 9.018 -0.3098 -0.3400 0.1490 123DOPC H13A 7739 3.145 4.079 9.009 -0.1107 -0.3667 -1.6343 123DOPC H13B 7740 3.209 4.208 9.114 2.4593 -0.4144 0.5600 123DOPC H13C 7741 3.200 4.228 8.939 0.1281 0.7255 0.9705 123DOPC C14 7742 3.348 3.978 9.111 -0.4348 0.3343 -0.1570 123DOPC H14A 7743 3.269 3.908 9.090 -0.7040 0.3209 0.8217 123DOPC H14B 7744 3.444 3.930 9.125 -1.4464 -1.6348 0.3343 123DOPC H14C 7745 3.329 4.037 9.200 2.0497 1.6636 -0.4350 123DOPC C15 7746 3.372 4.022 8.876 0.9015 1.1141 0.9102 123DOPC H15A 7747 3.305 3.939 8.861 1.9087 0.7802 -2.6938 123DOPC H15B 7748 3.466 3.968 8.874 0.5771 0.4798 -1.8861 123DOPC H15C 7749 3.360 4.086 8.790 0.3217 -0.7164 -0.4415 123DOPC C11 7750 3.463 4.241 9.187 -0.1806 0.2478 -0.7484 123DOPC H11A 7751 3.498 4.162 9.257 -1.7490 1.4886 1.5828 123DOPC H11B 7752 3.543 4.318 9.193 -1.3396 1.4263 3.0534 123DOPC P 7753 3.303 4.449 9.216 -0.0385 -0.0913 0.0737 123DOPC O13 7754 3.378 4.534 9.304 0.1890 -0.0564 0.1459 123DOPC O14 7755 3.155 4.465 9.218 0.1719 -0.9372 0.0841 123DOPC O12 7756 3.337 4.294 9.237 -0.6113 -0.1857 -0.2788 123DOPC O11 7757 3.356 4.477 9.068 -0.0537 -0.0579 -0.1968 123DOPC C1 7758 3.305 4.576 8.979 -0.3464 0.1921 0.7480 123DOPC HA 7759 3.372 4.664 8.966 -1.9235 1.3817 0.4189 123DOPC HB 7760 3.207 4.614 9.014 -0.7540 -0.2015 0.0540 123DOPC C2 7761 3.284 4.520 8.836 0.1805 -0.7432 -0.2187 123DOPC HS 7762 3.232 4.422 8.844 -0.1128 -0.4796 1.2314 123DOPC O21 7763 3.413 4.508 8.765 0.6158 0.1270 -0.1405 123DOPC C21 7764 3.430 4.391 8.709 -0.7402 -0.0336 0.6828 123DOPC O22 7765 3.344 4.303 8.693 0.3029 0.0323 -0.2254 123DOPC C22 7766 3.575 4.386 8.658 -0.2985 0.1022 -0.7416 123DOPC H2R 7767 3.643 4.354 8.739 -2.1563 -1.3458 0.3392 123DOPC H2S 7768 3.605 4.489 8.629 2.6172 -1.0669 -2.2710 123DOPC C3 7769 3.179 4.612 8.765 -0.3114 0.3536 -0.3545 123DOPC HX 7770 3.213 4.715 8.786 2.9538 -0.9100 1.2195 123DOPC HY 7771 3.082 4.589 8.815 0.2281 -0.0593 0.5143 123DOPC O31 7772 3.173 4.589 8.625 -0.0085 -0.3564 0.4459 123DOPC C31 7773 3.071 4.507 8.586 0.4242 -0.2899 0.5764 123DOPC O32 7774 2.999 4.447 8.665 0.2345 0.3163 0.0854 123DOPC C32 7775 3.052 4.510 8.434 -0.6182 -0.6169 -0.0732 123DOPC H2X 7776 3.037 4.404 8.405 -1.0181 0.1807 -3.1916 123DOPC H2Y 7777 2.959 4.560 8.401 -1.0623 -1.0223 0.5540 123DOPC C23 7778 3.596 4.298 8.538 0.0131 -0.0387 -0.3315 123DOPC H3R 7779 3.567 4.194 8.565 -0.4281 0.1723 0.0081 123DOPC H3S 7780 3.704 4.306 8.513 0.8758 -1.4051 2.4583 123DOPC C24 7781 3.517 4.335 8.410 -0.2398 -0.1908 0.2552 123DOPC H4R 7782 3.550 4.438 8.384 -0.2852 -0.0062 0.9133 123DOPC H4S 7783 3.408 4.335 8.434 -0.5140 -2.3348 -0.7350 123DOPC C25 7784 3.546 4.245 8.289 -0.0528 0.7269 -0.0100 123DOPC H5R 7785 3.524 4.139 8.317 -3.3636 1.6961 1.5262 123DOPC H5S 7786 3.651 4.249 8.252 -0.8610 2.4621 -2.3620 123DOPC C26 7787 3.441 4.277 8.188 -0.2972 -0.1972 -0.2735 123DOPC H6R 7788 3.456 4.377 8.141 2.1055 0.4761 1.7498 123DOPC H6S 7789 3.348 4.271 8.248 -0.2773 -1.9478 -0.3683 123DOPC C27 7790 3.437 4.179 8.062 -0.1350 0.3052 0.4526 123DOPC H7R 7791 3.425 4.075 8.098 1.0800 0.6291 1.9190 123DOPC H7S 7792 3.541 4.176 8.023 -0.4540 -0.5120 -0.3633 123DOPC C28 7793 3.344 4.219 7.950 0.2644 0.1813 0.2482 123DOPC H8R 7794 3.380 4.164 7.861 -2.1514 0.9471 -1.2936 123DOPC H8S 7795 3.354 4.328 7.931 -1.9936 0.5093 0.6444 123DOPC C29 7796 3.196 4.193 7.979 0.2547 -0.1775 -0.2638 123DOPC H9R 7797 3.167 4.243 8.073 0.2725 1.0494 -0.8852 123DOPC C210 7798 3.105 4.124 7.902 0.1873 0.1060 0.1451 123DOPC H10R 7799 3.001 4.114 7.937 -0.2722 1.5545 -0.7112 123DOPC C211 7800 3.136 4.056 7.770 0.5167 -0.7333 0.4192 123DOPC H11R 7801 3.050 3.990 7.745 -0.9871 0.4451 2.2018 123DOPC H11S 7802 3.218 3.983 7.786 0.9785 -0.1017 0.9926 123DOPC C212 7803 3.162 4.149 7.651 -0.3285 -0.1126 0.4038 123DOPC H12R 7804 3.253 4.210 7.670 -0.4292 0.2004 -0.1032 123DOPC H12S 7805 3.086 4.229 7.639 0.0560 0.2498 0.3550 123DOPC C213 7806 3.184 4.076 7.520 -0.0965 0.4475 -0.4834 123DOPC H13R 7807 3.082 4.052 7.481 -0.0162 1.4817 -1.3654 123DOPC H13S 7808 3.233 3.977 7.527 -3.9442 -1.5785 1.2888 123DOPC C214 7809 3.246 4.150 7.407 0.8134 -0.6906 0.8236 123DOPC H14R 7810 3.339 4.194 7.449 0.9991 0.1532 -0.4194 123DOPC H14S 7811 3.174 4.219 7.359 -1.0972 -2.4663 1.0114 123DOPC C215 7812 3.276 4.053 7.290 -0.4472 0.3768 -0.4656 123DOPC H15R 7813 3.187 4.012 7.238 -1.3175 0.0546 1.2096 123DOPC H15S 7814 3.320 3.963 7.338 -2.0576 -0.7408 -0.9981 123DOPC C216 7815 3.373 4.123 7.192 -0.1136 -0.0074 0.2587 123DOPC H16R 7816 3.434 4.184 7.263 -0.3998 0.5517 0.0317 123DOPC H16S 7817 3.308 4.183 7.124 -2.2064 -0.5312 1.6893 123DOPC C217 7818 3.458 4.024 7.119 0.6440 0.7471 0.0204 123DOPC H17R 7819 3.508 3.970 7.202 -0.9774 0.6287 0.9740 123DOPC H17S 7820 3.531 4.073 7.051 1.7216 -1.7451 -0.7209 123DOPC C218 7821 3.388 3.926 7.024 -0.3113 0.8389 1.1941 123DOPC H18R 7822 3.319 3.986 6.962 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0.5061 123DOPC C38 7840 3.300 4.646 7.710 -0.1751 -0.3722 -0.2623 123DOPC H8X 7841 3.360 4.723 7.656 -2.1622 0.3960 -1.4754 123DOPC H8Y 7842 3.195 4.678 7.693 0.0773 0.8522 0.3272 123DOPC C39 7843 3.319 4.499 7.676 0.3066 0.1492 0.1242 123DOPC H9X 7844 3.247 4.423 7.711 1.8529 -0.8084 1.3337 123DOPC C310 7845 3.414 4.463 7.597 0.0033 0.1053 0.3962 123DOPC H10X 7846 3.415 4.357 7.567 1.7615 -0.0174 0.8144 123DOPC C311 7847 3.521 4.553 7.527 0.2937 -0.0251 -0.5209 123DOPC H11X 7848 3.622 4.508 7.540 0.6254 0.4397 -1.4147 123DOPC H11Y 7849 3.528 4.645 7.588 -0.3542 -0.3746 0.0964 123DOPC C312 7850 3.492 4.591 7.377 -0.3480 -0.0778 -0.0236 123DOPC H12X 7851 3.579 4.657 7.353 -0.2930 -0.6878 -1.5892 123DOPC H12Y 7852 3.402 4.656 7.381 -0.4332 -0.1881 -0.1551 123DOPC C313 7853 3.474 4.475 7.283 -0.2258 0.0155 -0.6533 123DOPC H13X 7854 3.555 4.399 7.290 0.3181 0.5634 -0.8755 123DOPC H13Y 7855 3.379 4.426 7.311 -0.4758 1.1209 0.5633 123DOPC C314 7856 3.485 4.512 7.136 0.0032 0.2148 0.4459 123DOPC H14X 7857 3.590 4.500 7.100 0.8759 -0.6174 3.0076 123DOPC H14Y 7858 3.425 4.443 7.073 -0.9593 0.0022 1.5588 123DOPC C315 7859 3.431 4.646 7.090 0.4193 -0.3905 0.5718 123DOPC H15X 7860 3.481 4.725 7.149 0.3751 1.4534 -1.7213 123DOPC H15Y 7861 3.323 4.651 7.118 -0.5580 -1.6166 -2.4342 123DOPC C316 7862 3.433 4.665 6.937 -0.0515 -0.6970 -0.2073 123DOPC H16X 7863 3.507 4.746 6.923 1.7117 -2.0728 0.7715 123DOPC H16Y 7864 3.464 4.572 6.886 0.6591 -1.0020 0.7498 123DOPC C317 7865 3.298 4.702 6.879 -0.4925 -0.0296 -0.2509 123DOPC H17X 7866 3.233 4.614 6.900 0.8783 -1.2903 -1.0693 123DOPC H17Y 7867 3.250 4.786 6.934 0.5300 0.4598 -0.0802 123DOPC C318 7868 3.293 4.730 6.726 0.3962 -0.7289 -0.3868 123DOPC H18X 7869 3.340 4.830 6.717 -2.5061 1.1988 3.3038 123DOPC H18Y 7870 3.343 4.659 6.656 0.5163 -0.3535 -0.6821 123DOPC H18Z 7871 3.188 4.745 6.693 0.9495 1.4372 -1.3202 124DOPC N 7872 0.050 1.925 8.917 -0.0016 0.5030 0.8556 124DOPC C12 7873 0.169 1.828 8.881 -0.5742 0.8768 0.0487 124DOPC H12A 7874 0.136 1.725 8.881 0.7168 0.4204 1.5063 124DOPC H12B 7875 0.246 1.835 8.956 -0.6245 2.5803 -0.0290 124DOPC C13 7876 11.768 1.939 8.800 0.0380 -0.1818 0.0589 124DOPC H13A 7877 11.816 1.987 8.716 0.8978 -0.4771 0.3666 124DOPC H13B 7878 11.742 1.841 8.765 2.3222 -1.2719 1.1837 124DOPC H13C 7879 11.677 1.993 8.822 1.3337 2.4314 -0.5325 124DOPC C14 7880 0.101 2.059 8.947 -0.6433 -0.4504 0.4280 124DOPC H14A 7881 0.023 2.119 8.992 -0.1706 -0.8245 1.7940 124DOPC H14B 7882 0.182 2.055 9.019 0.7451 0.8631 -0.9872 124DOPC H14C 7883 0.140 2.102 8.856 0.4940 0.6463 1.4000 124DOPC C15 7884 11.783 1.874 9.024 -0.3957 -0.1290 -0.2618 124DOPC H15A 7885 11.768 1.767 9.013 -0.7849 -0.3838 2.1743 124DOPC H15B 7886 11.690 1.922 9.049 -0.1582 0.0298 0.3401 124DOPC H15C 7887 11.836 1.895 9.115 2.1191 -1.7870 -1.2332 124DOPC C11 7888 0.242 1.857 8.740 0.4898 -0.7594 0.6470 124DOPC H11A 7889 0.272 1.964 8.738 0.5422 -0.7435 1.7329 124DOPC H11B 7890 0.342 1.809 8.750 1.2513 -0.0143 -2.2349 124DOPC P 7891 0.159 1.659 8.600 -0.3861 0.3096 -0.0608 124DOPC O13 7892 0.046 1.607 8.687 0.1157 -0.1817 0.6426 124DOPC O14 7893 0.289 1.587 8.627 -0.3048 -0.1553 0.0874 124DOPC O12 7894 0.167 1.812 8.624 -0.5686 0.4325 0.4025 124DOPC O11 7895 0.129 1.640 8.439 0.2689 0.7297 -0.2197 124DOPC C1 7896 0.184 1.737 8.354 0.0023 -0.2648 0.9156 124DOPC HA 7897 0.294 1.753 8.359 0.0252 0.1958 -0.7368 124DOPC HB 7898 0.131 1.832 8.375 0.9922 0.6696 -0.6220 124DOPC C2 7899 0.157 1.694 8.210 0.8807 -0.3050 0.2922 124DOPC HS 7900 0.186 1.776 8.142 1.0429 -0.4086 0.2350 124DOPC O21 7901 0.013 1.657 8.188 -0.0488 0.2132 -0.3923 124DOPC C21 7902 11.741 1.759 8.192 0.2514 0.3717 -0.1889 124DOPC O22 7903 11.783 1.874 8.206 0.4439 0.2181 -0.2388 124DOPC C22 7904 11.596 1.718 8.171 0.2066 1.3616 0.3769 124DOPC H2R 7905 11.534 1.809 8.157 -0.3299 1.2374 1.7834 124DOPC H2S 7906 11.564 1.674 8.268 -0.2881 -0.9785 -0.7748 124DOPC C3 7907 0.235 1.564 8.171 0.2240 0.1915 -0.3542 124DOPC HX 7908 0.192 1.483 8.235 -2.0283 1.3973 -0.2574 124DOPC HY 7909 0.337 1.593 8.205 0.9751 -2.6770 0.1874 124DOPC O31 7910 0.229 1.540 8.026 -0.0215 0.3987 0.7884 124DOPC C31 7911 0.124 1.469 7.988 0.3709 0.0284 1.0082 124DOPC O32 7912 0.047 1.408 8.056 -0.0637 -0.0835 -0.1260 124DOPC C32 7913 0.118 1.471 7.839 0.3352 0.1341 0.6978 124DOPC H2X 7914 0.016 1.513 7.824 0.2011 1.1344 3.7953 124DOPC H2Y 7915 0.197 1.536 7.796 2.1517 -1.9230 0.7633 124DOPC C23 7916 11.578 1.617 8.059 0.4925 0.0213 -0.3974 124DOPC H3R 7917 11.470 1.592 8.057 -0.2135 2.8425 -1.0319 124DOPC H3S 7918 11.640 1.527 8.080 1.9484 1.1308 0.2082 124DOPC C24 7919 11.599 1.689 7.923 -0.3392 0.0929 0.0167 124DOPC H4R 7920 11.703 1.726 7.910 -0.2306 0.5769 1.9394 124DOPC H4S 7921 11.537 1.781 7.921 -2.6913 -1.4061 -0.8555 124DOPC C25 7922 11.546 1.608 7.807 -0.1101 -0.4572 -0.2248 124DOPC H5R 7923 11.437 1.592 7.822 0.0862 -1.3971 0.2819 124DOPC H5S 7924 11.605 1.514 7.802 -1.3299 -1.3098 0.9330 124DOPC C26 7925 11.552 1.700 7.683 0.4816 0.4474 0.5016 124DOPC H6R 7926 11.657 1.712 7.650 -0.6072 -0.3423 -3.9995 124DOPC H6S 7927 11.509 1.799 7.707 0.9927 0.0836 3.1748 124DOPC C27 7928 11.478 1.631 7.567 -0.1431 -0.9878 -0.7343 124DOPC H7R 7929 11.371 1.636 7.593 -0.8168 4.0343 -3.2042 124DOPC H7S 7930 11.511 1.525 7.565 1.9998 -0.3694 -1.0973 124DOPC C28 7931 11.513 1.709 7.435 0.4392 0.6707 0.0353 124DOPC H8R 7932 11.617 1.697 7.399 -0.5259 -2.7652 -2.0874 124DOPC H8S 7933 11.506 1.819 7.445 -2.6163 0.5828 -0.1669 124DOPC C29 7934 11.423 1.663 7.317 -0.4412 -0.0025 0.2288 124DOPC H9R 7935 11.432 1.560 7.279 -1.4171 0.5129 -1.5557 124DOPC C210 7936 11.330 1.740 7.250 0.0185 -0.3776 -0.2003 124DOPC H10R 7937 11.271 1.687 7.173 -0.7742 2.2883 -1.5297 124DOPC C211 7938 11.294 1.881 7.274 0.5690 -0.2322 0.2473 124DOPC H11R 7939 11.333 1.926 7.368 2.2655 -0.9483 -0.0807 124DOPC H11S 7940 11.183 1.890 7.280 0.4207 -1.1607 -0.8915 124DOPC C212 7941 11.329 1.973 7.152 0.0824 0.3477 0.1024 124DOPC H12R 7942 11.436 1.976 7.124 0.3333 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7.917 -0.5720 -0.1202 -0.6216 125DOPC C26 8063 5.551 11.237 7.797 0.1207 0.5197 -0.5545 125DOPC H6R 8064 5.591 11.319 7.733 -0.8874 1.0454 -0.5253 125DOPC H6S 8065 5.443 11.255 7.813 0.5800 3.5123 -0.2564 125DOPC C27 8066 5.555 11.108 7.715 -0.6044 -0.7310 1.3627 125DOPC H7R 8067 5.526 11.020 7.776 -2.3003 -0.3081 1.2110 125DOPC H7S 8068 5.659 11.083 7.685 0.3370 1.0896 2.9124 125DOPC C28 8069 5.465 11.109 7.588 -0.2968 0.1829 0.6007 125DOPC H8R 8070 5.365 11.142 7.625 -0.3787 -0.8058 1.2917 125DOPC H8S 8071 5.438 11.003 7.570 0.6214 -0.0886 0.7953 125DOPC C29 8072 5.522 11.191 7.472 -0.1256 0.3027 -0.7278 125DOPC H9R 8073 5.556 11.291 7.500 -0.2504 0.0551 0.3790 125DOPC C210 8074 5.531 11.147 7.348 -0.0889 -0.3497 -0.0773 125DOPC H10R 8075 5.577 11.219 7.279 -0.7756 2.0772 1.8682 125DOPC C211 8076 5.480 11.019 7.292 -0.4552 -0.3888 -0.5445 125DOPC H11R 8077 5.415 11.057 7.210 -0.7458 1.5929 0.5558 125DOPC H11S 8078 5.417 10.961 7.362 -0.6872 0.0500 -0.3894 125DOPC C212 8079 5.580 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8113 5.512 11.671 7.110 0.2489 -1.0703 -0.1990 125DOPC H7X 8114 5.424 11.648 7.047 -1.5868 1.1266 1.3797 125DOPC H7Y 8115 5.512 11.782 7.103 0.0555 -1.1515 -2.2436 125DOPC C38 8116 5.652 11.618 7.067 -1.0567 0.5770 -0.2766 125DOPC H8X 8117 5.644 11.507 7.076 -0.3984 0.6137 0.9061 125DOPC H8Y 8118 5.722 11.657 7.143 -1.2838 -1.6144 1.1460 125DOPC C39 8119 5.682 11.654 6.926 -0.2472 0.9723 0.3006 125DOPC H9X 8120 5.688 11.758 6.892 2.0642 0.1514 -2.0710 125DOPC C310 8121 5.693 11.559 6.831 -0.2230 -0.4283 -0.3776 125DOPC H10X 8122 5.717 11.590 6.728 1.2083 -2.0727 -0.5941 125DOPC C311 8123 5.695 11.406 6.849 0.2206 -0.4134 0.0673 125DOPC H11X 8124 5.768 11.381 6.929 3.3243 0.0924 -2.4276 125DOPC H11Y 8125 5.748 11.361 6.763 -1.4581 0.8477 -1.7118 125DOPC C312 8126 5.553 11.340 6.850 -0.0262 -0.2246 -0.4842 125DOPC H12X 8127 5.497 11.356 6.756 -0.7660 3.0841 0.3649 125DOPC H12Y 8128 5.500 11.382 6.938 1.4015 0.8407 -0.0807 125DOPC C313 8129 5.562 11.189 6.884 0.0819 -0.1633 -0.3149 125DOPC H13X 8130 5.595 11.131 6.795 0.2726 -1.8777 0.8191 125DOPC H13Y 8131 5.632 11.174 6.970 -0.1574 1.3999 0.1894 125DOPC C314 8132 5.413 11.146 6.913 -0.1040 -0.2240 0.0004 125DOPC H14X 8133 5.419 11.052 6.971 -2.2042 0.5943 1.6728 125DOPC H14Y 8134 5.359 11.211 6.985 0.7957 0.1955 0.3080 125DOPC C315 8135 5.337 11.116 6.782 0.2731 -0.0955 0.3968 125DOPC H15X 8136 5.392 11.034 6.730 0.5878 -1.0712 2.1973 125DOPC H15Y 8137 5.346 11.201 6.710 0.6907 -2.8597 -3.1298 125DOPC C316 8138 5.187 11.095 6.802 -0.4522 0.5524 0.1408 125DOPC H16X 8139 5.169 10.996 6.851 0.7206 0.5147 0.5226 125DOPC H16Y 8140 5.139 11.170 6.868 -1.8749 -0.2433 0.0438 125DOPC C317 8141 5.126 11.103 6.668 -0.1244 -0.1238 -0.2780 125DOPC H17X 8142 5.015 11.113 6.675 -0.0286 1.1905 -0.3861 125DOPC H17Y 8143 5.157 11.197 6.617 -0.9235 1.1636 1.5048 125DOPC C318 8144 5.148 10.984 6.576 -0.2190 0.0788 -0.0109 125DOPC H18X 8145 5.078 10.999 6.490 -0.2904 -2.6527 -0.5351 125DOPC H18Y 8146 5.250 10.983 6.533 -0.6150 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2.454 7.391 -1.0241 0.3114 -1.0399 126DOPC H13X 8268 4.595 2.374 7.331 -2.4283 -0.7071 1.3091 126DOPC H13Y 8269 4.626 2.438 7.499 0.3587 0.2114 -0.8005 126DOPC C314 8270 4.572 2.583 7.353 -0.0204 0.2557 -0.3313 126DOPC H14X 8271 4.616 2.670 7.406 -1.1756 0.9768 -0.5277 126DOPC H14Y 8272 4.589 2.602 7.245 0.2715 -1.9115 -0.7036 126DOPC C315 8273 4.418 2.575 7.388 -0.3352 -0.3497 -0.8175 126DOPC H15X 8274 4.385 2.473 7.360 -0.8098 -0.3627 -0.2297 126DOPC H15Y 8275 4.362 2.650 7.329 -0.3213 1.5417 1.4114 126DOPC C316 8276 4.392 2.627 7.529 -0.0940 0.4966 -0.2623 126DOPC H16X 8277 4.444 2.556 7.597 0.1796 -0.4539 -1.4133 126DOPC H16Y 8278 4.445 2.724 7.541 -1.2147 0.9691 1.1360 126DOPC C317 8279 4.247 2.657 7.570 0.4042 -0.3235 0.2874 126DOPC H17X 8280 4.183 2.573 7.536 -0.9644 1.0903 -0.7968 126DOPC H17Y 8281 4.256 2.666 7.680 1.0199 -0.4015 0.2443 126DOPC C318 8282 4.187 2.789 7.513 -0.6843 -0.1112 0.0920 126DOPC H18X 8283 4.250 2.873 7.549 -0.0843 0.1723 -1.5491 126DOPC H18Y 8284 4.188 2.796 7.402 0.3291 1.0553 0.1563 126DOPC H18Z 8285 4.086 2.798 7.558 0.0213 -0.9001 1.9204 127DOPC N 8286 5.143 10.702 9.132 -0.1857 0.5004 -0.1644 127DOPC C12 8287 5.186 10.577 9.208 0.5102 -0.1980 0.4156 127DOPC H12A 8288 5.102 10.528 9.256 1.6252 -0.5232 2.0862 127DOPC H12B 8289 5.247 10.603 9.293 -0.5414 0.8104 0.9044 127DOPC C13 8290 5.258 10.755 9.052 0.0500 -0.6444 -0.3220 127DOPC H13A 8291 5.332 10.783 9.125 -1.2862 -1.7421 1.5453 127DOPC H13B 8292 5.308 10.682 8.990 -0.9033 -0.6447 -1.1192 127DOPC H13C 8293 5.227 10.840 8.992 0.6281 -0.2301 -0.0434 127DOPC C14 8294 5.094 10.805 9.228 0.5018 0.6265 -0.1111 127DOPC H14A 8295 5.040 10.753 9.305 0.3728 -2.1581 -1.9600 127DOPC H14B 8296 5.171 10.858 9.283 2.0887 -1.9048 0.2660 127DOPC H14C 8297 5.022 10.876 9.190 0.5657 0.3025 -0.8496 127DOPC C15 8298 5.029 10.659 9.043 -0.3784 0.4938 -0.2172 127DOPC H15A 8299 4.981 10.744 8.996 -2.0263 -0.0624 0.3922 127DOPC H15B 8300 4.959 10.608 9.108 0.0380 0.6186 0.3329 127DOPC H15C 8301 5.061 10.588 8.967 -0.0694 0.8921 -0.4624 127DOPC C11 8302 5.267 10.466 9.134 -0.1605 -0.0433 -0.7360 127DOPC H11A 8303 5.361 10.507 9.091 -0.6891 2.0220 -0.0806 127DOPC H11B 8304 5.289 10.392 9.214 -1.4622 -0.3310 -0.6094 127DOPC P 8305 5.209 10.338 8.907 -0.0235 0.3805 0.3811 127DOPC O13 8306 5.081 10.320 8.835 -0.6422 0.1221 0.6405 127DOPC O14 8307 5.286 10.223 8.938 0.3082 0.3347 -0.2281 127DOPC O12 8308 5.176 10.409 9.038 -0.9632 0.7427 -0.1458 127DOPC O11 8309 5.297 10.449 8.834 -1.1114 -0.0619 -0.3885 127DOPC C1 8310 5.301 10.453 8.690 -0.7794 -0.3689 -0.2374 127DOPC HA 8311 5.308 10.559 8.657 -0.4505 -0.5108 -0.6353 127DOPC HB 8312 5.201 10.430 8.647 -0.9644 -2.8467 1.3122 127DOPC C2 8313 5.418 10.382 8.618 0.1522 -0.5771 0.7106 127DOPC HS 8314 5.406 10.410 8.511 -0.1459 -2.3823 0.2312 127DOPC O21 8315 5.417 10.240 8.639 0.2563 -0.1107 -0.1846 127DOPC C21 8316 5.321 10.178 8.565 0.0745 0.5499 0.6866 127DOPC O22 8317 5.246 10.247 8.496 0.2600 0.1944 0.3886 127DOPC C22 8318 5.325 10.028 8.570 -0.5918 0.4503 -0.5267 127DOPC H2R 8319 5.268 10.005 8.663 -0.6958 -0.5934 -0.8283 127DOPC H2S 8320 5.426 9.985 8.587 -0.8371 0.1667 0.2760 127DOPC C3 8321 5.554 10.427 8.676 0.4152 0.2882 -0.5522 127DOPC HX 8322 5.563 10.415 8.786 -0.8807 -2.5254 -0.6685 127DOPC HY 8323 5.557 10.534 8.648 0.1414 0.5473 0.3812 127DOPC O31 8324 5.666 10.352 8.620 -0.1110 -0.6584 -0.0485 127DOPC C31 8325 5.781 10.413 8.614 0.3045 -0.8432 0.6350 127DOPC O32 8326 5.788 10.535 8.625 -0.7889 -0.6885 -0.0102 127DOPC C32 8327 5.895 10.320 8.578 0.6252 -0.4129 0.0214 127DOPC H2X 8328 5.971 10.384 8.528 -0.9383 1.3590 -0.1978 127DOPC H2Y 8329 5.933 10.274 8.671 0.1652 -1.1685 -0.1572 127DOPC C23 8330 5.249 9.950 8.455 -0.0449 -0.5163 0.2100 127DOPC H3R 8331 5.153 10.000 8.431 0.8864 2.0288 1.4520 127DOPC H3S 8332 5.226 9.847 8.491 0.0811 -1.2436 -1.7092 127DOPC C24 8333 5.322 9.927 8.322 0.1534 0.5180 -0.2974 127DOPC H4R 8334 5.428 9.952 8.347 -0.2393 0.7502 1.2375 127DOPC H4S 8335 5.285 10.002 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-0.9973 0.1327 127DOPC H11R 8353 5.646 9.578 7.687 3.9287 2.5604 0.4710 127DOPC H11S 8354 5.640 9.678 7.547 0.5271 2.0378 1.3012 127DOPC C212 8355 5.449 9.576 7.582 -0.5417 -0.6181 0.5974 127DOPC H12R 8356 5.375 9.654 7.553 1.5061 0.9332 -0.7730 127DOPC H12S 8357 5.398 9.529 7.669 1.5710 -2.1919 1.0462 127DOPC C213 8358 5.460 9.469 7.464 -0.6049 0.2452 0.2799 127DOPC H13R 8359 5.505 9.376 7.507 -1.2650 0.2553 1.0342 127DOPC H13S 8360 5.544 9.507 7.402 0.2698 -1.1834 0.5209 127DOPC C214 8361 5.327 9.437 7.386 -0.2444 -0.1215 -0.1868 127DOPC H14R 8362 5.283 9.533 7.351 -0.6308 -0.2505 -0.0535 127DOPC H14S 8363 5.256 9.395 7.460 -1.6022 0.1721 -1.2738 127DOPC C215 8364 5.348 9.329 7.280 -0.4450 0.3315 -0.0731 127DOPC H15R 8365 5.410 9.248 7.323 1.3827 1.2184 -0.9281 127DOPC H15S 8366 5.397 9.375 7.191 -1.7482 -1.7119 -1.9748 127DOPC C216 8367 5.213 9.281 7.237 -0.0132 -0.4965 -0.1449 127DOPC H16R 8368 5.154 9.369 7.204 0.1895 -0.2381 0.1851 127DOPC H16S 8369 5.175 9.227 7.327 0.6248 0.8619 0.9610 127DOPC C217 8370 5.226 9.192 7.105 0.7477 -0.3073 -0.4257 127DOPC H17R 8371 5.224 9.269 7.025 0.3117 0.1313 0.0002 127DOPC H17S 8372 5.134 9.129 7.105 0.7458 -0.3742 1.7033 127DOPC C218 8373 5.346 9.099 7.088 0.6143 0.4104 -0.0517 127DOPC H18R 8374 5.347 9.027 7.172 -1.9841 -2.2545 -2.0939 127DOPC H18S 8375 5.438 9.162 7.090 -0.6709 2.4396 2.5762 127DOPC H18T 8376 5.342 9.042 6.993 0.6054 -0.0604 0.2258 127DOPC C33 8377 5.848 10.217 8.473 -0.4672 0.8585 -0.1729 127DOPC H3X 8378 5.756 10.161 8.501 0.3887 -0.1629 0.7336 127DOPC H3Y 8379 5.927 10.143 8.451 0.2982 2.0210 -1.5146 127DOPC C34 8380 5.823 10.283 8.332 0.2094 0.2249 0.3529 127DOPC H4X 8381 5.924 10.294 8.287 -0.5649 -0.5301 -1.7194 127DOPC H4Y 8382 5.774 10.380 8.353 3.0776 1.2502 3.1975 127DOPC C35 8383 5.741 10.193 8.240 0.0078 0.3087 0.5921 127DOPC H5X 8384 5.634 10.225 8.243 0.1221 0.6300 1.8395 127DOPC H5Y 8385 5.754 10.091 8.280 -1.3489 0.4211 1.3953 127DOPC C36 8386 5.785 10.195 8.090 0.4650 -0.1485 0.7844 127DOPC H6X 8387 5.760 10.297 8.053 1.0307 -0.2741 0.0244 127DOPC H6Y 8388 5.894 10.184 8.075 0.3125 0.1407 -0.6845 127DOPC C37 8389 5.719 10.093 7.992 0.6336 0.2340 -0.0158 127DOPC H7X 8390 5.785 10.048 7.914 0.5629 0.6911 -0.3445 127DOPC H7Y 8391 5.683 10.004 8.048 0.1735 1.0789 1.0582 127DOPC C38 8392 5.618 10.159 7.895 -0.7871 0.2227 0.2524 127DOPC H8X 8393 5.560 10.228 7.960 0.9304 -0.3204 2.5057 127DOPC H8Y 8394 5.548 10.077 7.868 -1.6170 1.1095 -0.3676 127DOPC C39 8395 5.662 10.233 7.773 -0.5955 0.1907 0.6291 127DOPC H9X 8396 5.647 10.342 7.769 -0.3384 0.1914 -1.2205 127DOPC C310 8397 5.713 10.180 7.660 0.2010 -0.2515 -0.0178 127DOPC H10X 8398 5.751 10.245 7.580 -1.5181 3.5504 1.9883 127DOPC C311 8399 5.733 10.032 7.628 0.1584 -0.1435 0.5173 127DOPC H11X 8400 5.660 10.003 7.549 -1.0388 0.7015 1.2919 127DOPC H11Y 8401 5.717 9.973 7.720 3.1460 -2.6551 -0.4084 127DOPC C312 8402 5.880 10.004 7.596 -0.2977 -0.1872 -0.5644 127DOPC H12X 8403 5.906 9.896 7.601 -0.5294 -0.2087 0.6485 127DOPC H12Y 8404 5.945 10.057 7.669 -0.5909 -0.4049 -0.1365 127DOPC C313 8405 5.917 10.046 7.455 0.6067 0.4664 0.0436 127DOPC H13X 8406 5.887 10.150 7.433 -2.0138 -0.0743 0.6993 127DOPC H13Y 8407 6.027 10.039 7.439 0.5013 -1.7504 -0.0769 127DOPC C314 8408 5.848 9.950 7.361 0.2760 0.2929 0.2373 127DOPC H14X 8409 5.893 9.850 7.380 1.8889 0.9456 -0.0082 127DOPC H14Y 8410 5.739 9.950 7.378 0.1034 0.1887 -0.7962 127DOPC C315 8411 5.877 9.970 7.213 -0.3717 0.2068 0.0212 127DOPC H15X 8412 5.982 9.997 7.186 0.3591 1.2606 3.4475 127DOPC H15Y 8413 5.821 10.061 7.182 -2.9295 -0.0547 3.3646 127DOPC C316 8414 5.821 9.857 7.120 -0.2625 -0.0072 -0.7188 127DOPC H16X 8415 5.853 9.756 7.152 -2.7101 -0.0927 1.8273 127DOPC H16Y 8416 5.713 9.858 7.143 0.5801 3.8180 5.0328 127DOPC C317 8417 5.867 9.879 6.969 0.2126 0.3637 0.1793 127DOPC H17X 8418 5.837 9.978 6.927 0.3334 -0.4341 -1.9260 127DOPC H17Y 8419 5.978 9.887 6.972 0.2446 -0.1841 2.5177 127DOPC C318 8420 5.843 9.761 6.874 -0.1454 0.7384 -0.2016 127DOPC H18X 8421 5.734 9.742 6.875 -0.1944 1.0100 -0.3363 127DOPC H18Y 8422 5.877 9.796 6.774 -2.8858 1.1656 -1.0422 127DOPC H18Z 8423 5.897 9.669 6.905 0.0707 0.4528 -1.3696 128DOPC N 8424 10.023 0.288 8.497 0.5700 -0.5343 0.7575 128DOPC C12 8425 10.124 0.242 8.598 -0.4799 0.5160 0.0471 128DOPC H12A 8426 10.098 0.282 8.695 -0.3813 0.6662 0.0109 128DOPC H12B 8427 10.221 0.284 8.575 -1.7611 3.7410 0.1276 128DOPC C13 8428 9.887 0.244 8.540 0.1880 -0.1239 0.3630 128DOPC H13A 8429 9.853 0.289 8.633 -0.5797 1.1589 -0.5100 128DOPC H13B 8430 9.813 0.260 8.464 1.5494 -0.1826 -1.0104 128DOPC H13C 8431 9.887 0.137 8.557 -1.5144 -0.0613 0.9429 128DOPC C14 8432 10.049 0.240 8.361 0.1790 0.8048 -0.1902 128DOPC H14A 8433 10.142 0.270 8.313 1.5201 -2.6392 0.0079 128DOPC H14B 8434 10.049 0.133 8.352 1.2856 0.8678 -1.2219 128DOPC H14C 8435 9.972 0.274 8.294 -0.1297 0.0860 -0.2032 128DOPC C15 8436 10.013 0.439 8.497 -0.1280 -0.0448 0.5142 128DOPC H15A 8437 9.923 0.467 8.444 -0.5912 -1.3551 0.5854 128DOPC H15B 8438 10.087 0.487 8.434 -0.7761 -1.4713 -1.4577 128DOPC H15C 8439 10.005 0.484 8.595 -1.1186 -1.4871 1.1222 128DOPC C11 8440 10.133 0.093 8.617 -0.0443 -0.2461 0.1963 128DOPC H11A 8441 10.160 0.047 8.520 2.5632 -2.6549 1.9392 128DOPC H11B 8442 10.220 0.078 8.684 -0.0272 -0.2236 0.1798 128DOPC P 8443 9.974 11.694 8.675 -0.1193 0.3391 -0.2366 128DOPC O13 8444 9.835 11.687 8.727 0.3095 0.0141 0.4597 128DOPC O14 8445 10.078 11.614 8.747 0.1985 -0.8905 0.1207 128DOPC O12 8446 10.015 0.038 8.675 -0.2961 0.1728 -0.0523 128DOPC O11 8447 9.973 11.657 8.524 0.3262 -0.5279 0.2844 128DOPC C1 8448 9.864 11.701 8.442 -0.1767 0.0369 0.0515 128DOPC HA 8449 9.855 11.811 8.436 -0.4802 0.0347 0.4357 128DOPC HB 8450 9.776 11.653 8.488 -0.5129 0.7110 0.1220 128DOPC C2 8451 9.878 11.660 8.297 0.3545 0.0292 -0.2736 128DOPC HS 8452 9.986 11.641 8.279 0.7117 1.3845 0.2962 128DOPC O21 8453 9.826 11.762 8.201 0.1331 0.1324 0.0194 128DOPC C21 8454 9.904 11.796 8.099 -0.1694 0.6352 -0.1781 128DOPC O22 8455 10.020 11.753 8.080 0.7399 0.0241 -0.5731 128DOPC C22 8456 9.819 0.089 8.015 -0.2021 0.1956 -0.8096 128DOPC H2R 8457 9.836 0.189 8.061 -2.7338 -0.2784 1.3381 128DOPC H2S 8458 9.709 0.074 8.015 -0.1006 -0.6809 0.6871 128DOPC C3 8459 9.813 11.520 8.275 -0.4246 0.4002 0.3374 128DOPC HX 8460 9.705 11.544 8.286 -0.8435 -0.8804 -0.7118 128DOPC HY 8461 9.848 11.457 8.359 -0.5431 -0.3027 -0.1294 128DOPC O31 8462 9.838 11.448 8.154 -0.8484 0.3799 0.0003 128DOPC C31 8463 9.743 11.377 8.087 -0.3084 -0.0547 0.0863 128DOPC O32 8464 9.632 11.353 8.128 -0.3720 -0.3748 -0.3445 128DOPC C32 8465 9.809 11.310 7.977 -0.0664 0.1150 0.7260 128DOPC H2X 8466 9.897 11.370 7.944 -0.3477 -0.6731 -1.7025 128DOPC H2Y 8467 9.850 11.216 8.020 -1.5864 -1.3322 -0.8463 128DOPC C23 8468 9.864 0.103 7.868 -0.0727 -0.0086 0.2162 128DOPC H3R 8469 9.973 0.123 7.861 -0.2658 1.1580 0.3740 128DOPC H3S 8470 9.818 0.195 7.825 0.9724 0.3189 -0.2366 128DOPC C24 8471 9.817 11.798 7.775 -0.1331 -1.1496 0.3582 128DOPC H4R 8472 9.829 11.847 7.675 -2.8318 0.5970 0.7843 128DOPC H4S 8473 9.711 11.770 7.793 -0.0448 -2.4565 -0.9796 128DOPC C25 8474 9.900 11.673 7.774 -0.1665 0.0248 -0.0626 128DOPC H5R 8475 9.926 11.632 7.874 1.8080 -1.8929 -1.2554 128DOPC H5S 8476 10.005 11.681 7.737 0.1401 -0.9175 0.5441 128DOPC C26 8477 9.826 11.557 7.704 0.0971 0.1465 0.4822 128DOPC H6R 8478 9.750 11.521 7.777 -0.6540 0.2109 -0.2626 128DOPC H6S 8479 9.890 11.466 7.694 0.0184 -0.1295 2.1410 128DOPC C27 8480 9.760 11.590 7.570 -1.0055 -0.3503 0.3731 128DOPC H7R 8481 9.844 11.625 7.506 -1.2494 0.8147 0.6653 128DOPC H7S 8482 9.691 11.675 7.592 -3.1312 -1.7700 -0.5512 128DOPC C28 8483 9.669 11.482 7.511 -0.5416 0.5090 0.0858 128DOPC H8R 8484 9.606 11.529 7.432 1.0128 -0.6554 -1.9505 128DOPC H8S 8485 9.604 11.454 7.596 1.3192 -0.6645 1.2088 128DOPC C29 8486 9.741 11.354 7.459 -0.4450 -0.5991 0.6347 128DOPC H9R 8487 9.842 11.357 7.501 -0.5950 0.3149 0.9628 128DOPC C210 8488 9.704 11.251 7.379 0.6143 0.2189 0.0417 128DOPC H10R 8489 9.774 11.177 7.338 -0.7628 -0.8985 -0.3586 128DOPC C211 8490 9.570 11.240 7.318 0.0039 -0.4057 -0.3458 128DOPC H11R 8491 9.494 11.301 7.371 0.2235 -1.3621 1.1108 128DOPC H11S 8492 9.526 11.139 7.327 -1.1322 0.2426 1.9753 128DOPC C212 8493 9.559 11.283 7.165 0.4940 -0.3220 -0.3676 128DOPC H12R 8494 9.640 11.233 7.109 0.6322 -0.9649 0.3827 128DOPC H12S 8495 9.565 11.394 7.168 -3.3305 0.0232 2.8552 128DOPC C213 8496 9.418 11.252 7.101 -1.1674 -0.3537 -0.3337 128DOPC H13R 8497 9.344 11.314 7.157 1.0373 3.2402 -1.0750 128DOPC H13S 8498 9.401 11.143 7.106 -0.7308 -0.4638 -1.0909 128DOPC C214 8499 9.419 11.304 6.960 -0.5141 -0.3448 -0.4597 128DOPC H14R 8500 9.447 11.412 6.956 0.5851 -0.6278 -0.6841 128DOPC H14S 8501 9.314 11.283 6.929 -0.9183 1.0013 -0.0912 128DOPC C215 8502 9.519 11.228 6.867 0.4781 -0.1654 0.3740 128DOPC H15R 8503 9.547 11.132 6.915 2.5365 -0.1820 -0.7353 128DOPC H15S 8504 9.617 11.281 6.871 0.1379 0.4175 1.1065 128DOPC C216 8505 9.465 11.206 6.726 -0.2281 0.2886 0.3724 128DOPC H16R 8506 9.443 11.303 6.677 -0.2020 1.1436 1.9676 128DOPC H16S 8507 9.374 11.142 6.734 -0.4996 0.8300 2.2789 128DOPC C217 8508 9.565 11.138 6.629 0.3091 -0.1193 0.0257 128DOPC H17R 8509 9.602 11.042 6.669 2.6657 0.9056 0.5021 128DOPC H17S 8510 9.658 11.199 6.622 1.4531 -1.7975 0.0298 128DOPC C218 8511 9.494 11.106 6.494 -0.7268 -0.6037 -0.3556 128DOPC H18R 8512 9.461 11.197 6.439 1.2752 0.4847 0.1484 128DOPC H18S 8513 9.413 11.031 6.506 -0.9347 -0.4630 -0.8587 128DOPC H18T 8514 9.568 11.063 6.422 -1.3775 0.7148 -1.8773 128DOPC C33 8515 9.710 11.275 7.866 0.0900 0.3216 -0.2988 128DOPC H3X 8516 9.766 11.260 7.771 2.8890 -0.9808 1.4473 128DOPC H3Y 8517 9.645 11.365 7.856 0.8429 0.8067 -0.8678 128DOPC C34 8518 9.629 11.152 7.899 -0.5916 -0.1781 0.0463 128DOPC H4X 8519 9.585 11.167 8.001 -0.8682 -0.5185 -0.0243 128DOPC H4Y 8520 9.691 11.061 7.886 0.4066 0.7369 -1.9704 128DOPC C35 8521 9.520 11.146 7.791 -0.5560 0.1370 0.0908 128DOPC H5X 8522 9.480 11.045 7.766 0.8068 -0.3108 -0.3947 128DOPC H5Y 8523 9.570 11.152 7.692 -1.1026 -1.3182 -0.3015 128DOPC C36 8524 9.406 11.242 7.815 0.2119 0.4716 0.2964 128DOPC H6X 8525 9.367 11.231 7.919 -1.9390 1.4639 -0.3291 128DOPC H6Y 8526 9.432 11.350 7.818 1.8454 0.1435 -1.0189 128DOPC C37 8527 9.283 11.218 7.732 0.0755 -0.2154 0.2515 128DOPC H7X 8528 9.257 11.110 7.743 2.9521 -0.9264 0.9581 128DOPC H7Y 8529 9.198 11.277 7.772 1.6567 1.5938 1.0952 128DOPC C38 8530 9.313 11.241 7.582 0.5283 0.1464 0.3750 128DOPC H8X 8531 9.404 11.186 7.548 0.2690 -1.0272 1.5209 128DOPC H8Y 8532 9.340 11.349 7.576 -1.8690 0.8578 1.1127 128DOPC C39 8533 9.190 11.211 7.495 -0.0886 0.0712 -0.2095 128DOPC H9X 8534 9.153 11.109 7.511 0.7556 -0.5013 -1.7684 128DOPC C310 8535 9.125 11.296 7.414 0.0877 -0.3043 0.4372 128DOPC H10X 8536 9.036 11.267 7.357 -0.0640 -1.4989 1.2457 128DOPC C311 8537 9.162 11.445 7.400 -0.6270 0.5225 -0.0942 128DOPC H11X 8538 9.245 11.466 7.329 0.9907 -1.6910 1.0228 128DOPC H11Y 8539 9.207 11.488 7.492 3.7276 1.1891 -2.2454 128DOPC C312 8540 9.053 11.534 7.357 -0.0977 0.3333 -0.7616 128DOPC H12X 8541 9.079 11.636 7.393 0.9346 -0.5837 1.2257 128DOPC H12Y 8542 8.957 11.499 7.400 0.2123 0.1057 -0.2498 128DOPC C313 8543 9.014 11.533 7.204 -1.0633 -0.2798 -0.6931 128DOPC H13X 8544 9.009 11.429 7.165 2.4662 -0.6646 -0.4420 128DOPC H13Y 8545 8.913 11.579 7.197 -1.0968 -0.4224 -1.1214 128DOPC C314 8546 9.119 11.613 7.121 -0.2376 -0.0510 0.3619 128DOPC H14X 8547 9.124 11.719 7.154 2.8036 -0.2249 0.7623 128DOPC H14Y 8548 9.223 11.572 7.126 0.9997 2.8497 0.4739 128DOPC C315 8549 9.066 11.617 6.980 0.1015 0.2379 -0.0442 128DOPC H15X 8550 9.101 11.707 6.925 -0.0498 0.7324 0.6535 128DOPC H15Y 8551 8.957 11.632 6.991 0.3625 0.7874 2.1641 128DOPC C316 8552 9.085 11.482 6.905 0.2109 -0.7734 -0.6953 128DOPC H16X 8553 9.180 11.440 6.943 -0.6357 -0.2722 2.1892 128DOPC H16Y 8554 9.007 11.406 6.926 -1.2534 0.2609 -2.1030 128DOPC C317 8555 9.078 11.500 6.757 0.1272 0.1383 0.2941 128DOPC H17X 8556 9.019 11.592 6.737 0.4761 0.3347 0.1519 128DOPC H17Y 8557 9.179 11.532 6.722 0.6275 -0.3647 1.2231 128DOPC C318 8558 9.032 11.382 6.670 0.0556 -0.2894 0.5790 128DOPC H18X 8559 8.922 11.385 6.689 -0.2719 1.6887 -1.2465 128DOPC H18Y 8560 9.052 11.410 6.565 2.4161 -0.9810 0.7868 128DOPC H18Z 8561 9.077 11.284 6.695 -0.6278 -0.6511 0.4206 129DOPC N 8562 4.280 5.129 9.143 -0.5100 0.1298 -0.8589 129DOPC C12 8563 4.406 5.139 9.054 -0.3450 -0.4455 0.0431 129DOPC H12A 8564 4.492 5.128 9.117 -0.4882 1.7992 0.7331 129DOPC H12B 8565 4.412 5.239 9.013 -2.2339 0.8413 2.6246 129DOPC C13 8566 4.275 5.232 9.246 0.1829 -0.0948 0.1424 129DOPC H13A 8567 4.185 5.233 9.306 -1.8776 3.1313 -2.6292 129DOPC H13B 8568 4.360 5.219 9.311 -1.8094 -0.7252 2.7895 129DOPC H13C 8569 4.275 5.327 9.194 3.7286 -0.2099 -0.2638 129DOPC C14 8570 4.261 4.993 9.207 0.4959 0.4200 -0.4016 129DOPC H14A 8571 4.314 4.989 9.301 1.8304 -0.4322 -1.1555 129DOPC H14B 8572 4.156 4.970 9.221 1.3115 -2.3627 2.3408 129DOPC H14C 8573 4.304 4.916 9.145 -0.0741 -0.3456 0.1336 129DOPC C15 8574 4.154 5.144 9.066 -0.2083 -1.3351 0.5170 129DOPC H15A 8575 4.152 5.079 8.979 -1.3898 -1.2363 0.4540 129DOPC H15B 8576 4.149 5.238 9.012 2.6056 0.0381 2.4059 129DOPC H15C 8577 4.065 5.148 9.127 0.1105 1.7615 0.9658 129DOPC C11 8578 4.423 5.043 8.942 0.0792 0.2135 -0.5760 129DOPC H11A 8579 4.333 5.045 8.877 0.8054 -1.5475 -1.7210 129DOPC H11B 8580 4.497 5.087 8.871 1.3197 -0.8636 -0.0078 129DOPC P 8581 4.601 4.877 9.016 -0.2486 -0.2616 0.2422 129DOPC O13 8582 4.613 4.743 9.072 -0.0714 0.0112 -0.1049 129DOPC O14 8583 4.662 4.991 9.097 0.1334 0.5338 0.5452 129DOPC O12 8584 4.449 4.910 8.989 0.2472 -0.1778 -0.0036 129DOPC O11 8585 4.675 4.872 8.875 -0.8415 0.2324 -0.4716 129DOPC C1 8586 4.672 4.753 8.795 0.1274 -0.2324 0.3282 129DOPC HA 8587 4.603 4.672 8.827 1.5597 -1.5296 0.2344 129DOPC HB 8588 4.767 4.695 8.795 0.1755 -0.1555 0.2035 129DOPC C2 8589 4.634 4.783 8.642 0.5118 -0.9817 0.3022 129DOPC HS 8590 4.640 4.696 8.573 -2.0578 -0.3217 -0.8939 129DOPC O21 8591 4.698 4.899 8.580 -0.1691 -0.0275 0.6200 129DOPC C21 8592 4.829 4.872 8.557 -0.0134 0.2064 0.2184 129DOPC O22 8593 4.885 4.767 8.586 0.5514 0.3898 0.4736 129DOPC C22 8594 4.918 4.985 8.496 -0.6570 0.1086 0.6648 129DOPC H2R 8595 4.884 5.087 8.527 0.2623 0.3499 0.9187 129DOPC H2S 8596 4.912 4.977 8.386 1.6125 0.7055 0.4448 129DOPC C3 8597 4.485 4.816 8.652 0.6878 0.0967 -0.4873 129DOPC HX 8598 4.467 4.897 8.726 -0.2607 0.1078 -0.7174 129DOPC HY 8599 4.435 4.730 8.701 -0.2424 0.4498 -0.7927 129DOPC O31 8600 4.419 4.841 8.527 -0.1250 -0.5813 -0.0190 129DOPC C31 8601 4.419 4.742 8.439 0.4728 -0.4985 0.0782 129DOPC O32 8602 4.458 4.626 8.462 0.2252 -0.1313 -0.0220 129DOPC C32 8603 4.351 4.797 8.317 0.1602 -0.5390 0.3502 129DOPC H2X 8604 4.259 4.845 8.355 1.7735 0.5518 3.2522 129DOPC H2Y 8605 4.420 4.875 8.278 1.4329 -0.1885 3.0280 129DOPC C23 8606 5.071 4.969 8.529 0.1129 -0.4580 0.1791 129DOPC H3R 8607 5.102 4.863 8.539 -1.6094 -0.8512 1.9731 129DOPC H3S 8608 5.097 5.012 8.628 3.0053 -1.2624 -0.1191 129DOPC C24 8609 5.155 5.040 8.424 0.3004 0.4239 -0.8658 129DOPC H4R 8610 5.123 5.146 8.422 -0.9826 0.1667 1.8581 129DOPC H4S 8611 5.129 4.998 8.324 1.3971 1.4593 -1.6081 129DOPC C25 8612 5.305 5.035 8.448 0.9242 0.2331 -0.9843 129DOPC H5R 8613 5.332 4.927 8.446 1.0662 0.2153 0.4833 129DOPC H5S 8614 5.339 5.082 8.543 0.6882 -1.4148 -0.0452 129DOPC C26 8615 5.391 5.087 8.334 -0.2974 -0.5166 -0.3251 129DOPC H6R 8616 5.373 5.029 8.241 0.0514 -1.5986 0.2596 129DOPC H6S 8617 5.499 5.073 8.355 -0.2071 -1.2160 -1.1766 129DOPC C27 8618 5.355 5.234 8.305 -0.1915 -0.3683 -0.3953 129DOPC H7R 8619 5.353 5.289 8.402 2.0694 -0.1763 -0.4110 129DOPC H7S 8620 5.249 5.239 8.273 -0.5042 -0.2431 0.6155 129DOPC C28 8621 5.451 5.290 8.203 0.6872 0.4785 -0.0146 129DOPC H8R 8622 5.451 5.214 8.122 -1.0194 -0.8584 1.1738 129DOPC H8S 8623 5.557 5.298 8.238 0.5216 0.3490 0.5242 129DOPC C29 8624 5.411 5.426 8.155 0.0221 0.1475 -0.3676 129DOPC H9R 8625 5.434 5.514 8.217 1.3301 -2.0306 2.4879 129DOPC C210 8626 5.353 5.456 8.037 0.6686 0.3682 0.7664 129DOPC H10R 8627 5.331 5.559 8.005 -0.6760 -0.0703 0.2091 129DOPC C211 8628 5.307 5.350 7.939 0.0774 0.1661 0.0584 129DOPC H11R 8629 5.197 5.358 7.922 0.2188 0.9920 -0.5111 129DOPC H11S 8630 5.324 5.242 7.960 -4.0073 -0.9432 -1.3371 129DOPC C212 8631 5.375 5.370 7.802 0.2901 0.0447 -0.6723 129DOPC H12R 8632 5.371 5.474 7.762 0.8560 -0.1585 -1.2615 129DOPC H12S 8633 5.322 5.307 7.728 -2.3124 1.0371 0.2181 129DOPC C213 8634 5.526 5.327 7.805 0.1924 -0.8704 0.6715 129DOPC H13R 8635 5.538 5.217 7.820 0.7552 -0.7514 1.1225 129DOPC H13S 8636 5.577 5.387 7.884 -2.7064 -0.3057 2.2715 129DOPC C214 8637 5.589 5.354 7.662 -0.1710 0.6723 -0.2527 129DOPC H14R 8638 5.696 5.329 7.679 -0.6681 -0.4369 1.4336 129DOPC H14S 8639 5.578 5.462 7.640 -1.4814 0.4507 -0.8116 129DOPC C215 8640 5.547 5.272 7.535 0.2686 0.3994 -0.1600 129DOPC H15R 8641 5.613 5.312 7.456 0.8623 -2.0762 -0.9827 129DOPC H15S 8642 5.441 5.301 7.519 0.0723 -0.1267 0.1390 129DOPC C216 8643 5.555 5.119 7.537 0.1605 0.2095 -0.2032 129DOPC H16R 8644 5.500 5.086 7.628 -3.9308 3.0585 -1.3279 129DOPC H16S 8645 5.663 5.095 7.546 0.4570 1.1376 -1.1083 129DOPC C217 8646 5.485 5.045 7.426 -0.4183 0.5670 -0.3146 129DOPC H17R 8647 5.379 5.081 7.429 -0.9172 -0.6823 -1.6243 129DOPC H17S 8648 5.474 4.938 7.452 -1.2561 0.3194 -1.5709 129DOPC C218 8649 5.536 5.062 7.282 -0.2208 1.0748 0.3600 129DOPC H18R 8650 5.464 5.007 7.217 -0.3623 1.2036 0.4053 129DOPC H18S 8651 5.630 5.006 7.263 -0.3942 0.7499 0.4612 129DOPC H18T 8652 5.550 5.165 7.242 -2.3474 0.9917 -0.7766 129DOPC C33 8653 4.327 4.684 8.218 -0.1237 -0.1346 0.4944 129DOPC H3X 8654 4.268 4.601 8.263 -1.3744 -0.4994 -1.6522 129DOPC H3Y 8655 4.421 4.637 8.184 -0.9515 -0.1934 -1.8826 129DOPC C34 8656 4.237 4.726 8.096 0.5760 0.2369 0.4326 129DOPC H4X 8657 4.144 4.770 8.139 0.3915 -1.2847 1.7094 129DOPC H4Y 8658 4.203 4.634 8.043 -1.4555 1.8838 -1.3145 129DOPC C35 8659 4.293 4.822 7.992 -0.2802 0.6978 0.1270 129DOPC H5X 8660 4.333 4.915 8.039 -1.9623 1.6495 -0.2235 129DOPC H5Y 8661 4.214 4.860 7.924 1.6771 1.4430 -1.8572 129DOPC C36 8662 4.389 4.749 7.900 -0.0808 -0.4878 -0.2668 129DOPC H6X 8663 4.465 4.713 7.972 -0.9132 1.5597 1.7963 129DOPC H6Y 8664 4.344 4.661 7.849 -1.8125 0.7460 -0.9616 129DOPC C37 8665 4.449 4.845 7.798 0.3508 -0.0309 0.9519 129DOPC H7X 8666 4.379 4.897 7.729 1.4201 0.1145 -0.0725 129DOPC H7Y 8667 4.485 4.928 7.862 2.3648 0.9385 -1.2770 129DOPC C38 8668 4.570 4.787 7.714 -0.5189 0.7604 -0.4295 129DOPC H8X 8669 4.627 4.722 7.784 0.0138 0.6279 -0.9734 129DOPC H8Y 8670 4.648 4.860 7.683 1.7198 -1.5124 -0.5588 129DOPC C39 8671 4.506 4.710 7.599 -0.3152 0.1509 0.3541 129DOPC H9X 8672 4.446 4.626 7.636 -2.3514 1.2812 -0.2074 129DOPC C310 8673 4.525 4.725 7.467 -0.5268 0.1932 -0.3658 129DOPC H10X 8674 4.487 4.652 7.395 -0.5024 1.0244 -1.2436 129DOPC C311 8675 4.613 4.828 7.398 -0.0362 -0.2818 0.4267 129DOPC H11X 8676 4.645 4.776 7.305 -0.4860 0.5481 -0.2030 129DOPC H11Y 8677 4.701 4.844 7.463 0.6182 1.4342 -0.8121 129DOPC C312 8678 4.545 4.962 7.370 0.4128 -0.3206 0.4068 129DOPC H12X 8679 4.614 5.021 7.305 -0.8122 1.1423 0.3790 129DOPC H12Y 8680 4.540 5.025 7.462 1.9848 -1.9849 1.7104 129DOPC C313 8681 4.406 4.955 7.313 -0.5110 0.7004 0.2970 129DOPC H13X 8682 4.383 4.879 7.236 0.4267 0.1470 0.5485 129DOPC H13Y 8683 4.346 4.926 7.402 -1.4782 0.1648 -0.5070 129DOPC C314 8684 4.359 5.092 7.257 -0.7457 -0.2506 0.0129 129DOPC H14X 8685 4.375 5.173 7.331 -0.4512 -0.3725 0.0830 129DOPC H14Y 8686 4.421 5.121 7.169 -1.5981 -0.0790 -0.5399 129DOPC C315 8687 4.214 5.099 7.210 -0.2701 -0.0600 0.1124 129DOPC H15X 8688 4.149 5.070 7.295 -0.1147 -1.8462 -0.3197 129DOPC H15Y 8689 4.192 5.023 7.131 -0.9364 -0.1053 0.3409 129DOPC C316 8690 4.173 5.243 7.159 -0.6437 0.8949 -0.6769 129DOPC H16X 8691 4.205 5.312 7.239 -0.7310 0.3744 -0.1847 129DOPC H16Y 8692 4.242 5.260 7.074 -0.7891 0.8048 -0.8159 129DOPC C317 8693 4.025 5.263 7.127 -0.2080 -0.0250 -0.5822 129DOPC H17X 8694 4.005 5.371 7.106 -1.7346 -0.0142 0.7638 129DOPC H17Y 8695 4.007 5.210 7.031 1.0297 1.3884 -1.6460 129DOPC C318 8696 3.929 5.218 7.230 0.6985 0.1191 -0.6598 129DOPC H18X 8697 3.932 5.109 7.246 -1.0740 0.1746 0.4032 129DOPC H18Y 8698 3.941 5.267 7.330 1.0392 -1.2087 -0.0308 129DOPC H18Z 8699 3.826 5.250 7.203 -0.7265 -3.0115 0.6955 130DOPC N 8700 10.970 9.410 8.590 -0.3128 -0.5476 0.1888 130DOPC C12 8701 11.001 9.559 8.562 -0.7105 -0.3330 0.7427 130DOPC H12A 8702 11.097 9.562 8.513 -0.9776 -0.6946 0.1913 130DOPC H12B 8703 11.013 9.606 8.659 0.5995 -0.4916 0.6649 130DOPC C13 8704 10.927 9.343 8.468 -0.3453 0.3725 -0.0017 130DOPC H13A 8705 10.914 9.237 8.484 -2.1311 0.7402 1.4193 130DOPC H13B 8706 10.831 9.377 8.432 -0.3557 -1.1970 -1.5958 130DOPC H13C 8707 11.001 9.356 8.391 -1.5394 -0.1579 -1.2805 130DOPC C14 8708 10.856 9.398 8.687 -0.6517 0.5170 -0.5086 130DOPC H14A 8709 10.770 9.445 8.641 -0.7713 1.2276 0.3992 130DOPC H14B 8710 10.844 9.293 8.708 3.8459 -0.1997 -0.6447 130DOPC H14C 8711 10.878 9.437 8.785 -0.0056 -1.0766 0.0074 130DOPC C15 8712 11.088 9.341 8.649 0.2929 0.5189 -0.3459 130DOPC H15A 8713 11.168 9.347 8.577 1.3886 -1.0455 0.6713 130DOPC H15B 8714 11.063 9.239 8.671 1.3635 0.2218 -0.4398 130DOPC H15C 8715 11.120 9.387 8.741 0.7212 -0.6698 0.1149 130DOPC C11 8716 10.905 9.631 8.471 -0.7093 0.0700 -0.1073 130DOPC H11A 8717 10.906 9.590 8.368 1.1880 -0.1802 -0.0325 130DOPC H11B 8718 10.805 9.618 8.518 0.1491 0.8612 2.1279 130DOPC P 8719 11.057 9.836 8.412 -0.2567 0.4479 0.0766 130DOPC O13 8720 11.176 9.758 8.435 -0.8596 0.6727 -0.1316 130DOPC O14 8721 11.069 9.978 8.455 -0.0603 1.2039 -0.0285 130DOPC O12 8722 10.929 9.769 8.481 0.4172 0.1828 0.8286 130DOPC O11 8723 11.023 9.837 8.261 -0.1191 0.6568 1.0540 130DOPC C1 8724 10.891 9.865 8.214 0.5160 1.1513 -0.7756 130DOPC HA 8725 10.824 9.892 8.299 2.9822 0.3857 1.5693 130DOPC HB 8726 10.847 9.772 8.172 0.5371 1.5342 -1.6643 130DOPC C2 8727 10.889 9.970 8.106 0.1865 -0.2006 0.7228 130DOPC HS 8728 10.787 9.992 8.067 -0.0983 -1.5813 0.6347 130DOPC O21 8729 10.987 9.947 8.009 -0.4054 -0.2254 0.1137 130DOPC C21 8730 10.943 9.868 7.915 0.1131 0.1024 -0.1318 130DOPC O22 8731 10.830 9.828 7.903 0.1703 -0.3220 0.2514 130DOPC C22 8732 11.058 9.841 7.818 0.0705 -0.3133 -0.7189 130DOPC H2R 8733 11.143 9.828 7.889 -0.0122 -0.9314 -0.7285 130DOPC H2S 8734 11.077 9.940 7.772 -0.5296 0.7350 1.1622 130DOPC C3 8735 10.932 10.107 8.155 0.3222 -0.2307 0.0143 130DOPC HX 8736 11.039 10.104 8.182 0.5042 -3.2828 -0.7397 130DOPC HY 8737 10.868 10.136 8.241 0.4019 -1.0782 0.3569 130DOPC O31 8738 10.895 10.212 8.054 -0.1827 0.5406 -0.3380 130DOPC C31 8739 11.002 10.267 7.995 -0.4424 -0.7027 0.2374 130DOPC O32 8740 11.121 10.268 8.040 -0.0966 -0.3859 0.7690 130DOPC C32 8741 10.952 10.335 7.866 0.0028 0.6518 0.8382 130DOPC H2X 8742 10.921 10.250 7.801 0.8875 -0.2679 1.5972 130DOPC H2Y 8743 10.863 10.395 7.896 -0.7264 -0.7149 1.5261 130DOPC C23 8744 11.040 9.731 7.713 0.7458 -0.4778 0.1455 130DOPC H3R 8745 10.965 9.752 7.635 1.5889 -0.0146 -0.5599 130DOPC H3S 8746 11.020 9.630 7.755 0.5001 -0.8718 -0.9072 130DOPC C24 8747 11.166 9.702 7.636 0.0670 0.2273 0.3932 130DOPC H4R 8748 11.245 9.668 7.706 0.6322 1.7024 0.5042 130DOPC H4S 8749 11.201 9.795 7.588 -0.5004 0.9269 1.2881 130DOPC C25 8750 11.162 9.589 7.536 -0.2194 -0.2183 0.1639 130DOPC H5R 8751 11.075 9.600 7.467 0.3340 1.1948 -0.3259 130DOPC H5S 8752 11.137 9.498 7.596 0.2074 -0.4218 0.0325 130DOPC C26 8753 11.297 9.578 7.451 -0.3347 0.1626 -0.2847 130DOPC H6R 8754 11.294 9.486 7.389 -1.5271 0.5822 -0.8873 130DOPC H6S 8755 11.386 9.566 7.515 0.5675 -2.1391 -1.8374 130DOPC C27 8756 11.330 9.696 7.362 0.4703 -0.2270 0.5628 130DOPC H7R 8757 11.325 9.788 7.423 1.0507 -1.5542 2.7206 130DOPC H7S 8758 11.251 9.699 7.284 -1.0198 -1.1102 1.9774 130DOPC C28 8759 11.471 9.693 7.299 -0.2308 -0.1134 -0.0404 130DOPC H8R 8760 11.480 9.592 7.254 -1.6788 -1.9320 3.4500 130DOPC H8S 8761 11.550 9.705 7.376 1.8435 0.2817 -2.0941 130DOPC C29 8762 11.502 9.791 7.190 -0.0756 -0.4837 -0.0310 130DOPC H9R 8763 11.527 9.892 7.224 1.2432 -1.0865 0.8467 130DOPC C210 8764 11.483 9.773 7.059 0.1073 0.4947 -0.9510 130DOPC H10R 8765 11.482 9.857 6.988 -2.0497 1.1389 -0.2566 130DOPC C211 8766 11.438 9.647 6.991 -0.0808 0.1865 0.4375 130DOPC H11R 8767 11.339 9.673 6.948 0.1321 0.3673 0.0519 130DOPC H11S 8768 11.428 9.558 7.057 1.0259 0.4538 0.9915 130DOPC C212 8769 11.539 9.620 6.878 0.0895 -0.1008 0.5110 130DOPC H12R 8770 11.635 9.578 6.915 -0.2289 0.6815 2.3504 130DOPC H12S 8771 11.555 9.720 6.832 0.0096 -0.1122 0.4597 130DOPC C213 8772 11.486 9.526 6.771 -0.1754 -0.5700 -0.5720 130DOPC H13R 8773 11.378 9.550 6.776 0.0748 0.5019 0.0542 130DOPC H13S 8774 11.504 9.420 6.800 -0.5125 -0.1050 1.4694 130DOPC C214 8775 11.543 9.547 6.628 0.2429 -0.0808 -0.2913 130DOPC H14R 8776 11.652 9.566 6.639 0.2346 -0.3868 0.4230 130DOPC H14S 8777 11.495 9.641 6.594 -0.3449 -0.1117 0.4188 130DOPC C215 8778 11.512 9.429 6.533 -0.2274 -1.2673 -0.3899 130DOPC H15R 8779 11.524 9.330 6.582 1.8965 -0.7463 0.2574 130DOPC H15S 8780 11.580 9.428 6.445 1.2985 1.4811 0.6332 130DOPC C216 8781 11.374 9.437 6.463 0.8050 -0.6078 0.3517 130DOPC H16R 8782 11.367 9.537 6.416 -0.1222 -0.0429 1.6291 130DOPC H16S 8783 11.285 9.431 6.529 -0.1991 1.9679 -0.6347 130DOPC C217 8784 11.356 9.327 6.358 -0.2960 0.0274 0.2479 130DOPC H17R 8785 11.335 9.230 6.408 -0.7430 -0.4050 -0.7458 130DOPC H17S 8786 11.445 9.307 6.294 -1.8563 -4.2837 -0.9074 130DOPC C218 8787 11.237 9.362 6.274 0.4082 0.1263 -0.1819 130DOPC H18R 8788 11.237 9.459 6.220 1.2641 -0.3109 -0.9744 130DOPC H18S 8789 11.137 9.355 6.322 0.8255 -1.3344 0.5584 130DOPC H18T 8790 11.225 9.289 6.192 0.7078 -2.0851 1.6336 130DOPC C33 8791 11.041 10.426 7.783 0.1492 0.7685 0.1388 130DOPC H3X 8792 11.078 10.514 7.839 0.1651 0.0920 1.2202 130DOPC H3Y 8793 10.961 10.458 7.712 -0.4938 -1.3113 -0.1477 130DOPC C34 8794 11.161 10.356 7.719 -0.1889 0.7004 0.0353 130DOPC H4X 8795 11.229 10.310 7.795 -0.1700 2.3480 1.0748 130DOPC H4Y 8796 11.224 10.432 7.669 -0.1952 0.2198 -0.7150 130DOPC C35 8797 11.131 10.253 7.607 -0.0089 0.6907 0.2966 130DOPC H5X 8798 11.069 10.305 7.532 0.0209 -1.7840 -1.5819 130DOPC H5Y 8799 11.077 10.161 7.640 -2.4953 1.1313 -2.2180 130DOPC C36 8800 11.261 10.206 7.543 0.4237 0.0431 0.2625 130DOPC H6X 8801 11.341 10.282 7.537 0.3036 0.2883 1.4512 130DOPC H6Y 8802 11.300 10.115 7.593 -0.3446 -1.7493 -2.2401 130DOPC C37 8803 11.239 10.170 7.395 -0.2436 0.5439 -0.2649 130DOPC H7X 8804 11.150 10.104 7.393 -1.7461 2.2525 2.5663 130DOPC H7Y 8805 11.209 10.260 7.338 -0.7113 -1.6030 -3.6534 130DOPC C38 8806 11.356 10.100 7.316 -0.5458 0.4838 0.2775 130DOPC H8X 8807 11.318 10.077 7.214 0.2449 2.4638 -0.5042 130DOPC H8Y 8808 11.364 10.002 7.368 1.6045 0.9509 0.9353 130DOPC C39 8809 11.486 10.175 7.313 -0.4604 0.4536 0.6040 130DOPC H9X 8810 11.526 10.169 7.415 -0.2425 0.9457 0.5486 130DOPC C310 8811 11.558 10.234 7.219 -0.1749 -0.5065 -0.1336 130DOPC H10X 8812 11.655 10.278 7.247 0.8117 -2.6494 -0.0048 130DOPC C311 8813 11.524 10.238 7.078 0.2726 0.1586 -0.0748 130DOPC H11X 8814 11.433 10.174 7.066 -2.0199 2.7160 2.2795 130DOPC H11Y 8815 11.611 10.186 7.032 0.8450 0.6985 0.3901 130DOPC C312 8816 11.519 10.378 7.005 0.3717 -0.1840 -0.5199 130DOPC H12X 8817 11.428 10.425 7.046 0.7664 -0.2192 0.4205 130DOPC H12Y 8818 11.513 10.375 6.894 -2.3794 -1.4877 -0.4100 130DOPC C313 8819 11.631 10.479 7.044 -0.3221 0.7657 -0.1720 130DOPC H13X 8820 11.620 10.506 7.151 2.3693 2.8140 -0.3031 130DOPC H13Y 8821 11.730 10.429 7.052 -0.4567 0.7770 2.4989 130DOPC C314 8822 11.626 10.602 6.959 0.2140 -0.0370 0.6568 130DOPC H14X 8823 11.644 10.564 6.856 -2.9093 1.2495 -0.4815 130DOPC H14Y 8824 11.521 10.636 6.969 -0.0434 -0.3363 -0.8469 130DOPC C315 8825 11.722 10.713 6.998 -0.4486 -0.5992 0.2133 130DOPC H15X 8826 11.713 10.744 7.104 2.6061 -0.8414 0.6277 130DOPC H15Y 8827 11.698 10.802 6.936 1.3348 0.6066 1.1547 130DOPC C316 8828 0.063 10.690 6.981 -0.0575 -0.4800 -0.2958 130DOPC H16X 8829 0.096 10.622 7.062 0.4278 1.2568 1.0375 130DOPC H16Y 8830 0.082 10.654 6.878 -1.4353 -0.9762 -0.3971 130DOPC C317 8831 0.155 10.810 7.014 0.4379 -0.0526 0.9663 130DOPC H17X 8832 0.128 10.843 7.117 -2.8739 2.2687 -0.4806 130DOPC H17Y 8833 0.260 10.777 7.024 0.6893 1.0190 2.2378 130DOPC C318 8834 0.153 10.933 6.921 -0.2341 1.3826 -0.2417 130DOPC H18X 8835 0.048 10.968 6.909 0.1309 2.7218 0.2014 130DOPC H18Y 8836 0.209 11.023 6.955 0.2815 0.8273 0.4167 130DOPC H18Z 8837 0.199 10.904 6.824 0.7023 -1.9626 1.0572 131DOPC N 8838 2.898 6.993 8.452 0.3450 -0.0917 -0.7621 131DOPC C12 8839 2.946 6.976 8.601 -0.4287 -0.3827 0.6660 131DOPC H12A 8840 2.925 6.871 8.617 -2.3605 -0.0952 0.2909 131DOPC H12B 8841 2.882 7.034 8.665 -1.1710 -1.5211 0.9964 131DOPC C13 8842 2.752 6.966 8.445 -0.6099 0.1980 0.3881 131DOPC H13A 8843 2.702 7.018 8.526 -0.4192 0.5017 0.3113 131DOPC H13B 8844 2.695 6.995 8.358 -1.5419 0.7839 1.1728 131DOPC H13C 8845 2.731 6.860 8.439 0.0574 0.1086 -0.5436 131DOPC C14 8846 2.983 6.905 8.362 1.2677 0.1063 -0.5215 131DOPC H14A 8847 2.962 6.800 8.378 1.0734 0.4244 1.5782 131DOPC H14B 8848 2.954 6.923 8.259 -1.2149 0.2991 0.1518 131DOPC H14C 8849 3.088 6.922 8.380 1.4004 0.7545 -1.7865 131DOPC C15 8850 2.914 7.133 8.413 -0.2437 -0.3043 -1.0756 131DOPC H15A 8851 3.017 7.162 8.398 0.2663 -0.5636 1.5553 131DOPC H15B 8852 2.880 7.194 8.495 2.2808 -1.8305 1.2651 131DOPC H15C 8853 2.865 7.170 8.324 -1.1262 1.3375 0.0244 131DOPC C11 8854 3.100 6.990 8.636 0.2871 -0.2438 -0.7385 131DOPC H11A 8855 3.127 7.098 8.640 -0.2508 -0.0392 -2.0962 131DOPC H11B 8856 3.116 6.950 8.738 1.6947 -1.5727 -1.4328 131DOPC P 8857 3.343 6.914 8.569 -0.0970 0.1165 -0.2892 131DOPC O13 8858 3.389 6.792 8.503 -0.2691 0.0062 0.1581 131DOPC O14 8859 3.386 6.939 8.708 0.0613 -0.2712 1.0422 131DOPC O12 8860 3.184 6.909 8.560 -0.5567 -0.2198 -0.3812 131DOPC O11 8861 3.392 7.041 8.482 0.6001 -0.4949 0.0934 131DOPC C1 8862 3.321 7.085 8.368 -0.0921 -0.2173 -0.0590 131DOPC HA 8863 3.325 7.195 8.356 0.7274 -0.3719 -1.3844 131DOPC HB 8864 3.214 7.061 8.382 -0.1947 1.1342 1.9764 131DOPC C2 8865 3.374 7.013 8.241 0.1264 0.1481 0.6614 131DOPC HS 8866 3.370 6.905 8.266 -2.3436 -0.1543 -0.6649 131DOPC O21 8867 3.504 7.066 8.215 0.0369 -0.2867 0.0461 131DOPC C21 8868 3.597 6.980 8.169 -0.5538 -0.1659 -0.4611 131DOPC O22 8869 3.577 6.859 8.152 0.1091 -0.7202 -0.1216 131DOPC C22 8870 3.727 7.051 8.148 0.5152 0.0826 -0.3091 131DOPC H2R 8871 3.806 7.003 8.210 -0.6616 -0.7097 0.6020 131DOPC H2S 8872 3.730 7.153 8.193 1.7387 -0.6890 1.5133 131DOPC C3 8873 3.272 7.034 8.119 0.3629 -0.0472 -0.1239 131DOPC HX 8874 3.281 7.131 8.064 1.2965 0.0771 0.2111 131DOPC HY 8875 3.169 7.033 8.159 1.4245 -1.1205 2.8828 131DOPC O31 8876 3.285 6.928 8.029 0.2614 -0.0374 -0.1252 131DOPC C31 8877 3.370 6.935 7.928 -0.7393 0.5816 0.5736 131DOPC O32 8878 3.444 7.026 7.897 -0.1241 0.5226 -0.0761 131DOPC C32 8879 3.370 6.797 7.847 -0.3058 -0.7361 1.0101 131DOPC H2X 8880 3.473 6.784 7.806 -0.9727 2.0232 -1.9862 131DOPC H2Y 8881 3.359 6.716 7.921 0.7999 1.3104 3.5756 131DOPC C23 8882 3.763 7.066 8.001 0.2010 -0.1509 -0.1145 131DOPC H3R 8883 3.703 7.140 7.943 0.9122 1.6251 1.3108 131DOPC H3S 8884 3.772 6.970 7.947 1.1368 -0.6063 0.8267 131DOPC C24 8885 3.904 7.122 7.991 -0.1885 0.0234 0.8903 131DOPC H4R 8886 3.969 7.054 8.050 1.4655 0.3542 -0.5083 131DOPC H4S 8887 3.901 7.224 8.036 1.1269 1.9778 -3.0529 131DOPC C25 8888 3.943 7.139 7.844 -0.0873 0.5905 0.4075 131DOPC H5R 8889 3.870 7.202 7.789 -1.4505 0.4245 1.9697 131DOPC H5S 8890 3.938 7.035 7.804 0.7521 -0.5682 3.1289 131DOPC C26 8891 4.081 7.200 7.819 -0.2477 0.1639 0.3434 131DOPC H6R 8892 4.152 7.162 7.896 -1.8555 0.2981 1.9730 131DOPC H6S 8893 4.078 7.309 7.839 1.9368 0.1177 1.2295 131DOPC C27 8894 4.125 7.185 7.667 -0.4972 0.7331 0.0416 131DOPC H7R 8895 4.035 7.225 7.615 -0.3962 1.2240 0.2387 131DOPC H7S 8896 4.136 7.075 7.654 -1.4998 0.4778 1.2012 131DOPC C28 8897 4.245 7.273 7.636 -1.1766 0.1227 -0.0235 131DOPC H8R 8898 4.237 7.381 7.657 -0.6168 0.5298 -1.8045 131DOPC H8S 8899 4.257 7.268 7.526 -0.0317 3.9541 -0.1970 131DOPC C29 8900 4.369 7.220 7.707 -0.2447 0.4543 0.5429 131DOPC H9R 8901 4.377 7.266 7.806 0.2574 -1.0880 1.2565 131DOPC C210 8902 4.458 7.129 7.647 -0.2982 -0.1665 0.0329 131DOPC H10R 8903 4.547 7.104 7.707 -0.4320 0.1883 0.3804 131DOPC C211 8904 4.448 7.061 7.512 0.0515 -0.3950 -0.4608 131DOPC H11R 8905 4.351 7.084 7.462 1.1489 1.9312 -1.7073 131DOPC H11S 8906 4.458 6.952 7.528 2.2458 -0.4637 -1.7906 131DOPC C212 8907 4.559 7.099 7.416 0.3118 -0.1639 0.1910 131DOPC H12R 8908 4.650 7.121 7.476 -1.4172 1.0810 2.4741 131DOPC H12S 8909 4.531 7.194 7.366 1.8446 -0.2813 -0.9717 131DOPC C213 8910 4.620 6.997 7.308 -0.1558 -0.3451 0.3322 131DOPC H13R 8911 4.537 6.969 7.239 -0.2145 -1.0068 0.6623 131DOPC H13S 8912 4.673 6.912 7.355 2.9146 2.0613 1.5363 131DOPC C214 8913 4.727 7.067 7.216 0.0701 0.5320 -0.3310 131DOPC H14R 8914 4.815 7.103 7.273 0.8955 0.5846 -1.5842 131DOPC H14S 8915 4.678 7.163 7.188 -0.1341 0.5897 0.2191 131DOPC C215 8916 4.769 6.990 7.091 -0.1106 0.2658 0.3174 131DOPC H15R 8917 4.829 6.903 7.126 0.9177 0.8453 0.0370 131DOPC H15S 8918 4.834 7.048 7.022 0.6252 -1.3462 -0.4036 131DOPC C216 8919 4.653 6.941 7.014 -0.3736 0.3691 0.4876 131DOPC H16R 8920 4.581 7.023 6.994 -0.7163 0.2356 1.1523 131DOPC H16S 8921 4.604 6.869 7.083 -1.0526 1.5408 1.2613 131DOPC C217 8922 4.681 6.874 6.878 -0.3152 -0.8366 -0.2341 131DOPC H17R 8923 4.763 6.799 6.882 0.4070 -0.1048 -0.8670 131DOPC H17S 8924 4.722 6.952 6.810 -2.3506 2.4119 1.9667 131DOPC C218 8925 4.557 6.814 6.818 0.2545 0.2048 -0.0565 131DOPC H18R 8926 4.478 6.889 6.795 0.8183 1.5774 2.1240 131DOPC H18S 8927 4.508 6.745 6.891 1.1890 -2.2547 -1.6364 131DOPC H18T 8928 4.562 6.753 6.726 -0.9668 -1.8541 1.1618 131DOPC C33 8929 3.265 6.781 7.732 0.2523 -0.0536 -0.9778 131DOPC H3X 8930 3.166 6.803 7.777 0.3426 0.7227 -1.1453 131DOPC H3Y 8931 3.257 6.672 7.711 2.0033 -0.2241 -0.9200 131DOPC C34 8932 3.307 6.854 7.601 -0.5310 0.4859 -0.7219 131DOPC H4X 8933 3.412 6.823 7.584 -0.1343 1.2906 0.1554 131DOPC H4Y 8934 3.295 6.964 7.609 -1.4292 0.4857 -1.7307 131DOPC C35 8935 3.237 6.805 7.478 0.1806 0.2202 -0.1079 131DOPC H5X 8936 3.132 6.842 7.480 -0.3002 -1.0153 -1.0171 131DOPC H5Y 8937 3.224 6.695 7.490 1.8003 0.1269 1.0911 131DOPC C36 8938 3.300 6.843 7.344 -0.5542 -0.1630 -0.1140 131DOPC H6X 8939 3.411 6.838 7.342 -0.5792 -1.0468 -1.9638 131DOPC H6Y 8940 3.270 6.762 7.274 0.1725 -1.9683 1.5801 131DOPC C37 8941 3.251 6.978 7.302 1.0509 0.1991 0.0731 131DOPC H7X 8942 3.146 6.964 7.269 1.0658 -0.1880 0.1902 131DOPC H7Y 8943 3.245 7.046 7.390 -0.2868 -1.6751 1.5075 131DOPC C38 8944 3.324 7.046 7.187 -0.2979 0.6785 0.5984 131DOPC H8X 8945 3.430 7.057 7.217 0.8847 0.7394 -3.0189 131DOPC H8Y 8946 3.273 7.145 7.181 -1.0097 0.2614 -0.9098 131DOPC C39 8947 3.301 6.979 7.050 -0.6204 -0.4631 -0.3004 131DOPC H9X 8948 3.193 6.963 7.033 -0.6611 0.7860 -1.2898 131DOPC C310 8949 3.387 6.948 6.956 -0.3451 -0.4101 -0.1050 131DOPC H10X 8950 3.356 6.906 6.860 0.0827 0.2004 -0.5149 131DOPC C311 8951 3.536 6.954 6.967 -0.1301 0.5183 -0.0916 131DOPC H11X 8952 3.567 6.883 7.047 -0.5436 0.8419 0.3609 131DOPC H11Y 8953 3.579 7.053 6.991 1.3405 0.4125 -2.0149 131DOPC C312 8954 3.601 6.922 6.828 0.0810 0.1430 0.1699 131DOPC H12X 8955 3.707 6.950 6.843 0.1874 -1.0789 2.0799 131DOPC H12Y 8956 3.547 6.969 6.744 -1.1703 -0.7713 0.4362 131DOPC C313 8957 3.613 6.771 6.797 0.6425 0.2694 -0.5269 131DOPC H13X 8958 3.673 6.727 6.880 -1.0837 0.5627 0.9658 131DOPC H13Y 8959 3.515 6.719 6.805 0.1897 1.0290 -1.0044 131DOPC C314 8960 3.663 6.731 6.662 -1.1327 -0.0581 0.2882 131DOPC H14X 8961 3.673 6.621 6.655 4.1156 0.2585 -0.9956 131DOPC H14Y 8962 3.589 6.775 6.591 0.0844 1.7493 0.0644 131DOPC C315 8963 3.806 6.780 6.615 1.4967 0.1281 -0.1652 131DOPC H15X 8964 3.819 6.882 6.658 1.4074 -0.5110 1.4568 131DOPC H15Y 8965 3.803 6.786 6.504 -1.7321 2.8800 -0.0880 131DOPC C316 8966 3.921 6.685 6.665 -0.1879 -0.7961 0.3174 131DOPC H16X 8967 3.910 6.665 6.774 0.8590 1.8482 1.0007 131DOPC H16Y 8968 3.922 6.591 6.607 4.1330 0.3223 -1.8602 131DOPC C317 8969 4.060 6.747 6.636 -0.3331 -0.0321 0.6374 131DOPC H17X 8970 4.051 6.853 6.666 -0.6303 0.8315 -2.1425 131DOPC H17Y 8971 4.136 6.706 6.705 0.1893 0.6528 0.4807 131DOPC C318 8972 4.103 6.737 6.489 0.2630 -0.0089 0.3048 131DOPC H18X 8973 4.010 6.749 6.428 -0.9858 -2.6908 1.5067 131DOPC H18Y 8974 4.177 6.816 6.461 -0.8731 0.9755 -0.0276 131DOPC H18Z 8975 4.148 6.636 6.478 0.8283 0.3515 -0.8389 132DOPC N 8976 0.123 2.857 8.879 0.9271 -0.0530 0.3054 132DOPC C12 8977 0.170 2.885 8.733 0.5278 0.2387 -0.2277 132DOPC H12A 8978 0.278 2.883 8.729 0.5711 -1.3655 0.7125 132DOPC H12B 8979 0.145 2.986 8.706 -0.1121 -0.1262 -1.0253 132DOPC C13 8980 11.781 2.856 8.884 0.0810 -0.2735 -0.2640 132DOPC H13A 8981 11.742 2.954 8.860 -0.4589 -0.4818 -0.2504 132DOPC H13B 8982 11.729 2.787 8.819 -4.3664 1.0702 1.5027 132DOPC H13C 8983 11.748 2.819 8.980 -0.6073 0.4250 -0.2164 132DOPC C14 8984 0.169 2.961 8.983 -0.0892 0.8573 0.3465 132DOPC H14A 8985 0.277 2.955 8.985 0.0641 2.3948 -0.8908 132DOPC H14B 8986 0.143 3.061 8.952 -0.1143 1.3382 1.8382 132DOPC H14C 8987 0.134 2.941 9.083 1.6299 2.9471 1.4461 132DOPC C15 8988 0.176 2.729 8.926 0.6002 0.3829 -0.0890 132DOPC H15A 8989 0.284 2.722 8.924 0.5005 -1.8322 -0.9607 132DOPC H15B 8990 0.146 2.652 8.856 -1.6756 1.5832 -0.5099 132DOPC H15C 8991 0.142 2.703 9.026 -0.9260 0.2329 -0.6247 132DOPC C11 8992 0.127 2.787 8.613 0.0675 0.8847 0.1480 132DOPC H11A 8993 0.017 2.796 8.604 -0.2829 -1.6148 0.9412 132DOPC H11B 8994 0.174 2.825 8.520 -1.1227 0.1517 -0.7915 132DOPC P 8995 0.305 2.590 8.604 0.1232 0.3148 -0.2080 132DOPC O13 8996 0.309 2.443 8.638 -0.0803 0.1826 -0.8769 132DOPC O14 8997 0.401 2.684 8.663 0.2829 0.5960 -0.3136 132DOPC O12 8998 0.163 2.646 8.637 -0.0921 0.2019 -0.3601 132DOPC O11 8999 0.290 2.592 8.449 0.2257 -1.1098 0.6236 132DOPC C1 9000 0.384 2.673 8.365 0.2302 -0.0367 -0.5109 132DOPC HA 9001 0.480 2.618 8.378 0.7504 0.6387 -1.4363 132DOPC HB 9002 0.407 2.775 8.403 0.7899 0.2890 -1.7058 132DOPC C2 9003 0.340 2.685 8.216 -0.1111 -0.5452 -0.0328 132DOPC HS 9004 0.253 2.754 8.218 0.6763 0.4369 1.7817 132DOPC O21 9005 0.302 2.549 8.177 0.1473 0.4022 0.7517 132DOPC C21 9006 0.216 2.553 8.068 -0.5981 0.1605 -0.0354 132DOPC O22 9007 0.179 2.658 8.022 0.1806 -0.1382 0.0010 132DOPC C22 9008 0.188 2.412 8.010 -0.2309 -0.2257 -0.5009 132DOPC H2R 9009 0.137 2.351 8.087 0.2027 -0.4475 -0.3876 132DOPC H2S 9010 0.287 2.361 8.004 1.1259 2.1454 0.6796 132DOPC C3 9011 0.446 2.756 8.112 0.3832 0.9751 -0.5448 132DOPC HX 9012 0.439 2.865 8.132 0.5945 1.2875 -2.0719 132DOPC HY 9013 0.411 2.753 8.006 -1.1021 -0.3036 -0.0644 132DOPC O31 9014 0.583 2.706 8.124 0.1245 0.1087 -0.0207 132DOPC C31 9015 0.613 2.597 8.059 -0.3428 0.5390 -0.6660 132DOPC O32 9016 0.547 2.533 7.981 0.1876 -0.1854 0.0439 132DOPC C32 9017 0.745 2.547 8.113 0.0253 -0.0671 -0.7011 132DOPC H2X 9018 0.782 2.599 8.204 -1.4166 0.1840 -0.2250 132DOPC H2Y 9019 0.722 2.444 8.146 -0.4885 0.1275 -0.4338 132DOPC C23 9020 0.119 2.413 7.874 -0.1885 -0.7121 0.1024 132DOPC H3R 9021 0.053 2.503 7.877 2.4535 1.3512 -0.3366 132DOPC H3S 9022 0.061 2.320 7.857 -0.9567 -0.2015 -0.1155 132DOPC C24 9023 0.211 2.429 7.745 -0.7582 0.0870 0.5457 132DOPC H4R 9024 0.150 2.436 7.653 -0.9249 1.8951 0.7693 132DOPC H4S 9025 0.269 2.334 7.745 -0.5944 0.1732 -0.4029 132DOPC C25 9026 0.320 2.535 7.732 -1.0766 0.0362 -0.5799 132DOPC H5R 9027 0.400 2.506 7.803 0.2441 1.1213 -1.5735 132DOPC H5S 9028 0.285 2.640 7.747 -2.1503 -0.2585 -0.9107 132DOPC C26 9029 0.390 2.520 7.601 0.3622 0.2371 0.0712 132DOPC H6R 9030 0.411 2.412 7.584 -1.0219 -0.1210 0.4983 132DOPC H6S 9031 0.486 2.575 7.596 -0.3174 1.4277 -0.0962 132DOPC C27 9032 0.311 2.581 7.483 -0.1019 0.5776 -0.0444 132DOPC H7R 9033 0.313 2.692 7.487 0.9384 0.5831 -0.2609 132DOPC H7S 9034 0.205 2.550 7.486 0.3425 -1.0535 -0.2484 132DOPC C28 9035 0.378 2.560 7.343 0.2695 -0.6269 0.0131 132DOPC H8R 9036 0.486 2.585 7.352 -0.2996 2.4514 -0.5908 132DOPC H8S 9037 0.326 2.640 7.286 1.0807 -0.5247 -0.6172 132DOPC C29 9038 0.355 2.423 7.291 -0.1437 -0.4064 0.2267 132DOPC H9R 9039 0.427 2.359 7.346 -0.7113 -1.2904 -0.0380 132DOPC C210 9040 0.301 2.396 7.173 -0.0693 1.0368 -1.2166 132DOPC H10R 9041 0.295 2.290 7.142 3.2072 0.7246 -1.1222 132DOPC C211 9042 0.230 2.489 7.084 -0.6006 0.2502 0.0601 132DOPC H11R 9043 0.181 2.576 7.134 1.1007 1.8143 -0.8398 132DOPC H11S 9044 0.146 2.443 7.028 0.1071 0.2641 -1.0450 132DOPC C212 9045 0.336 2.547 6.985 0.0627 0.2114 0.6553 132DOPC H12R 9046 0.385 2.471 6.920 -0.6945 -0.2739 0.6363 132DOPC H12S 9047 0.416 2.593 7.046 1.4330 0.5146 -1.2685 132DOPC C213 9048 0.275 2.654 6.890 -0.2630 -0.4181 1.0330 132DOPC H13R 9049 0.211 2.721 6.951 -0.5831 1.8547 -1.6026 132DOPC H13S 9050 0.213 2.599 6.816 1.2997 -0.8699 -0.0007 132DOPC C214 9051 0.383 2.734 6.816 0.7084 -0.2828 -0.1542 132DOPC H14R 9052 0.448 2.657 6.769 -1.1432 -2.0850 0.0994 132DOPC H14S 9053 0.426 2.795 6.898 -0.0229 -0.6655 0.5328 132DOPC C215 9054 0.337 2.834 6.706 0.2826 -0.1843 0.1765 132DOPC H15R 9055 0.418 2.835 6.630 0.5025 1.2370 0.3969 132DOPC H15S 9056 0.335 2.939 6.743 -0.2678 0.5502 -1.7869 132DOPC C216 9057 0.194 2.807 6.645 -0.3302 0.3283 -0.3323 132DOPC H16R 9058 0.118 2.832 6.722 -0.6329 1.3475 -0.9557 132DOPC H16S 9059 0.184 2.702 6.611 0.9290 0.0275 0.1634 132DOPC C217 9060 0.186 2.883 6.512 0.0537 0.0297 -0.2587 132DOPC H17R 9061 0.270 2.847 6.450 0.2404 -0.4453 0.2664 132DOPC H17S 9062 0.197 2.992 6.534 0.0617 -0.1243 0.5512 132DOPC C218 9063 0.046 2.866 6.447 -0.2364 0.8852 0.5147 132DOPC H18R 9064 -0.035 2.912 6.508 -0.4975 -0.8645 1.5372 132DOPC H18S 9065 0.034 2.757 6.433 0.7706 0.3643 3.1304 132DOPC H18T 9066 0.050 2.912 6.346 1.4930 -0.9073 -0.2997 132DOPC C33 9067 0.862 2.535 8.010 -0.2974 0.8282 -0.2581 132DOPC H3X 9068 0.828 2.499 7.910 0.7500 0.5873 -0.5433 132DOPC H3Y 9069 0.931 2.453 8.040 -1.2447 0.3255 0.6084 132DOPC C34 9070 0.951 2.656 7.993 0.6254 -0.4902 -0.7398 132DOPC H4X 9071 0.992 2.693 8.089 -0.9269 1.3451 -0.7142 132DOPC H4Y 9072 0.896 2.750 7.971 0.6442 0.2881 2.1374 132DOPC C35 9073 1.070 2.640 7.898 -0.2206 0.1746 0.0742 132DOPC H5X 9074 1.123 2.548 7.931 -0.9427 -0.2913 -0.0385 132DOPC H5Y 9075 1.143 2.722 7.915 -1.5461 1.1177 1.5713 132DOPC C36 9076 1.032 2.627 7.751 -0.3626 -0.3065 1.0119 132DOPC H6X 9077 0.974 2.533 7.741 0.9835 -0.9929 -1.0265 132DOPC H6Y 9078 0.965 2.708 7.715 -0.9337 -1.1633 0.0810 132DOPC C37 9079 1.155 2.605 7.666 -0.3836 0.0988 -0.2955 132DOPC H7X 9080 1.219 2.696 7.664 -0.6776 0.3078 -0.1555 132DOPC H7Y 9081 1.221 2.528 7.712 -1.6107 -1.7767 -1.5567 132DOPC C38 9082 1.128 2.552 7.524 -0.5178 0.3332 -0.6560 132DOPC H8X 9083 1.050 2.472 7.526 -1.5603 1.3217 -0.6346 132DOPC H8Y 9084 1.219 2.507 7.480 0.2394 -1.4180 2.4635 132DOPC C39 9085 1.068 2.658 7.433 0.8676 0.3074 -0.2268 132DOPC H9X 9086 0.988 2.721 7.475 -0.3243 1.0497 -3.3294 132DOPC C310 9087 1.116 2.688 7.310 0.5253 -0.3934 0.1524 132DOPC H10X 9088 1.065 2.763 7.247 1.2776 0.3414 0.3981 132DOPC C311 9089 1.227 2.619 7.238 -0.3059 0.7321 -0.2686 132DOPC H11X 9090 1.296 2.577 7.315 -2.3351 -2.0778 0.2068 132DOPC H11Y 9091 1.291 2.681 7.172 0.6781 0.3342 0.2898 132DOPC C312 9092 1.189 2.487 7.153 0.1183 0.1193 -0.0232 132DOPC H12X 9093 1.280 2.462 7.094 0.8227 4.6117 -1.2238 132DOPC H12Y 9094 1.110 2.505 7.078 1.0548 0.8754 -0.8575 132DOPC C313 9095 1.147 2.358 7.240 0.6656 -0.4071 -0.0145 132DOPC H13X 9096 1.226 2.347 7.316 -0.7566 0.4482 1.6440 132DOPC H13Y 9097 1.044 2.365 7.281 -0.1272 -2.4632 -1.4224 132DOPC C314 9098 1.156 2.223 7.165 -0.4689 1.0724 -0.0312 132DOPC H14X 9099 1.057 2.197 7.123 -0.5087 -2.8068 1.9868 132DOPC H14Y 9100 1.242 2.230 7.095 0.3046 -0.4923 0.7126 132DOPC C315 9101 1.190 2.115 7.269 0.1766 0.0601 -0.4809 132DOPC H15X 9102 1.100 2.096 7.331 0.4338 0.5703 0.0578 132DOPC H15Y 9103 1.275 2.152 7.330 -1.1254 1.9591 0.2487 132DOPC C316 9104 1.230 1.993 7.195 0.0568 0.0146 0.0131 132DOPC H16X 9105 1.150 1.971 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134DOPC H10X 9364 0.435 6.627 6.646 -2.9149 -0.8014 -1.0368 134DOPC C311 9365 0.326 6.458 6.743 0.6711 0.8609 0.0282 134DOPC H11X 9366 0.234 6.499 6.695 1.1249 2.1059 0.1879 134DOPC H11Y 9367 0.298 6.416 6.842 0.5870 -0.8733 -0.6933 134DOPC C312 9368 0.383 6.335 6.668 -0.1000 0.8691 0.4006 134DOPC H12X 9369 0.433 6.262 6.734 -0.5272 1.0173 0.8974 134DOPC H12Y 9370 0.460 6.356 6.590 -0.0612 -1.8873 -0.3822 134DOPC C313 9371 0.270 6.265 6.588 0.9162 -0.0563 -0.0007 134DOPC H13X 9372 0.195 6.238 6.666 0.0871 0.3025 -0.6567 134DOPC H13Y 9373 0.210 6.338 6.529 -1.7264 -1.1917 1.1210 134DOPC C314 9374 0.301 6.153 6.494 0.0758 0.6177 1.0361 134DOPC H14X 9375 0.342 6.201 6.402 0.6134 0.7977 1.3653 134DOPC H14Y 9376 0.384 6.088 6.531 2.0771 2.4916 0.1046 134DOPC C315 9377 0.170 6.073 6.465 0.8993 0.2082 0.1714 134DOPC H15X 9378 0.101 6.144 6.415 0.6788 0.8089 1.2983 134DOPC H15Y 9379 0.137 6.034 6.563 -0.9453 -3.6070 -1.7340 134DOPC C316 9380 0.192 5.965 6.364 -0.6973 -0.0416 0.3715 134DOPC H16X 9381 0.244 6.017 6.281 0.2712 0.5298 1.2894 134DOPC H16Y 9382 0.269 5.902 6.416 0.6072 2.1339 1.2259 134DOPC C317 9383 0.078 5.885 6.311 0.6649 0.3673 -0.7670 134DOPC H17X 9384 0.040 5.798 6.368 0.4693 0.8036 -0.2188 134DOPC H17Y 9385 -0.011 5.949 6.289 0.3964 0.6608 1.0674 134DOPC C318 9386 0.118 5.818 6.182 0.5144 0.2305 -0.1554 134DOPC H18X 9387 0.037 5.754 6.140 0.4864 -1.0114 1.6880 134DOPC H18Y 9388 0.140 5.903 6.114 1.1873 1.9644 2.0853 134DOPC H18Z 9389 0.207 5.753 6.198 1.5187 0.7617 -2.9794 135DOPC N 9390 4.361 8.801 8.728 0.1760 0.4297 0.5695 135DOPC C12 9391 4.415 8.703 8.629 -0.5507 0.4096 0.0916 135DOPC H12A 9392 4.472 8.628 8.682 -0.1979 0.4166 -0.2696 135DOPC H12B 9393 4.492 8.741 8.563 -0.6322 0.1741 -0.1363 135DOPC C13 9394 4.261 8.735 8.821 0.0645 0.4995 0.1968 135DOPC H13A 9395 4.328 8.682 8.886 1.6416 1.0828 -0.9017 135DOPC H13B 9396 4.190 8.801 8.869 -1.1436 0.2346 -1.1446 135DOPC H13C 9397 4.201 8.663 8.767 -0.0746 1.1974 -0.5987 135DOPC C14 9398 4.277 8.911 8.675 0.2597 -0.6786 0.7754 135DOPC H14A 9399 4.315 8.965 8.590 -0.3104 2.3319 2.3214 135DOPC H14B 9400 4.186 8.862 8.643 -1.0190 2.9429 -1.7781 135DOPC H14C 9401 4.264 8.988 8.750 2.1637 0.2988 0.1729 135DOPC C15 9402 4.471 8.866 8.810 -0.2429 -0.2824 -0.0927 135DOPC H15A 9403 4.525 8.790 8.864 -3.1358 -2.1381 0.4372 135DOPC H15B 9404 4.434 8.938 8.882 0.4476 0.8396 -0.8373 135DOPC H15C 9405 4.540 8.914 8.742 0.1732 -0.5557 0.1313 135DOPC C11 9406 4.314 8.643 8.523 -0.3837 -0.1674 0.0611 135DOPC H11A 9407 4.269 8.723 8.460 0.9731 -0.2464 -1.0488 135DOPC H11B 9408 4.363 8.564 8.464 0.9799 0.0408 0.8751 135DOPC P 9409 4.063 8.548 8.538 -0.2036 -0.2808 0.1125 135DOPC O13 9410 3.966 8.642 8.594 -0.2793 0.0659 -0.3006 135DOPC O14 9411 4.026 8.408 8.564 0.0004 -0.1666 -0.2496 135DOPC O12 9412 4.211 8.578 8.588 -0.3109 -0.1664 -0.5884 135DOPC O11 9413 4.086 8.581 8.386 -0.0041 0.1016 1.0576 135DOPC C1 9414 3.992 8.646 8.303 0.9531 -0.9134 0.2459 135DOPC HA 9415 3.983 8.753 8.328 1.3575 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8.259 7.444 1.4915 0.0509 -1.6261 135DOPC H8S 9451 3.954 8.115 7.371 0.2952 -0.0211 -0.2577 135DOPC C29 9452 4.142 8.064 7.447 0.2257 -0.2683 0.4264 135DOPC H9R 9453 4.139 7.981 7.519 -2.7317 -0.7811 -0.1692 135DOPC C210 9454 4.239 8.098 7.358 0.4959 0.2556 0.7769 135DOPC H10R 9455 4.335 8.046 7.347 0.4708 -0.3515 3.0000 135DOPC C211 9456 4.235 8.204 7.251 -0.1310 -0.3294 0.4330 135DOPC H11R 9457 4.307 8.281 7.288 2.0671 -2.1514 0.1368 135DOPC H11S 9458 4.138 8.255 7.233 -0.9701 -2.5449 -1.7764 135DOPC C212 9459 4.286 8.181 7.111 0.3243 0.0391 0.0566 135DOPC H12R 9460 4.393 8.155 7.107 0.1710 -0.6354 -4.5181 135DOPC H12S 9461 4.277 8.278 7.057 -0.1154 -0.1439 -0.2044 135DOPC C213 9462 4.226 8.068 7.035 0.0161 0.8107 -0.1048 135DOPC H13R 9463 4.115 8.076 7.029 -0.2938 -2.2233 0.0047 135DOPC H13S 9464 4.243 7.971 7.086 0.1290 0.7193 -0.3179 135DOPC C214 9465 4.274 8.051 6.885 0.2811 -0.1157 -0.2280 135DOPC H14R 9466 4.382 8.038 6.906 0.0674 -1.3980 0.1709 135DOPC H14S 9467 4.264 8.151 6.837 -0.7305 -1.3490 -2.7433 135DOPC C215 9468 4.218 7.938 6.796 0.3635 0.4191 -0.2811 135DOPC H15R 9469 4.247 7.954 6.690 -2.1175 -0.9170 -1.2556 135DOPC H15S 9470 4.107 7.945 6.795 0.4119 2.4354 1.6973 135DOPC C216 9471 4.243 7.788 6.837 -0.3882 -0.0286 0.0435 135DOPC H16R 9472 4.347 7.788 6.875 -0.1592 -3.6289 -0.2947 135DOPC H16S 9473 4.244 7.730 6.743 -0.3660 -0.4117 0.2797 135DOPC C217 9474 4.155 7.719 6.938 0.4928 -0.1343 0.1349 135DOPC H17R 9475 4.050 7.719 6.899 1.0999 1.4557 -1.6136 135DOPC H17S 9476 4.154 7.769 7.037 -0.0374 0.0222 0.0561 135DOPC C218 9477 4.202 7.577 6.958 -0.8138 0.0104 0.3503 135DOPC H18R 9478 4.173 7.512 6.873 0.8155 -1.0899 0.5792 135DOPC H18S 9479 4.145 7.538 7.045 0.0136 -0.9359 0.4895 135DOPC H18T 9480 4.311 7.578 6.980 -0.6543 -1.1273 -0.3114 135DOPC C33 9481 4.449 8.585 7.757 -0.0205 -0.9332 0.0897 135DOPC H3X 9482 4.518 8.504 7.791 -1.6705 -1.3476 2.7522 135DOPC H3Y 9483 4.485 8.683 7.794 2.0578 -2.1603 1.5845 135DOPC C34 9484 4.438 8.580 7.600 -0.1321 0.0743 0.0878 135DOPC H4X 9485 4.361 8.652 7.566 -0.6114 -0.6565 -0.4062 135DOPC H4Y 9486 4.391 8.483 7.574 -1.3040 -0.0911 2.5108 135DOPC C35 9487 4.574 8.598 7.531 0.3995 0.9461 -0.4958 135DOPC H5X 9488 4.640 8.516 7.564 0.2289 0.7530 -0.6275 135DOPC H5Y 9489 4.617 8.695 7.563 -1.2433 1.2625 0.8937 135DOPC C36 9490 4.559 8.594 7.378 -1.6206 -0.2195 0.0028 135DOPC H6X 9491 4.541 8.488 7.348 -0.7617 0.0760 -1.6674 135DOPC H6Y 9492 4.472 8.659 7.355 -0.4587 1.4985 0.3116 135DOPC C37 9493 4.692 8.637 7.318 0.0579 0.1605 -0.2582 135DOPC H7X 9494 4.703 8.737 7.365 2.6444 -0.5888 0.8676 135DOPC H7Y 9495 4.780 8.579 7.353 0.0386 0.9278 1.1250 135DOPC C38 9496 4.688 8.656 7.169 0.0325 0.0943 -0.4168 135DOPC H8X 9497 4.767 8.723 7.127 -0.8569 -0.0569 -2.4852 135DOPC H8Y 9498 4.598 8.721 7.159 -0.6581 -0.8212 -0.2226 135DOPC C39 9499 4.684 8.528 7.099 -0.3221 -0.9564 0.1793 135DOPC H9X 9500 4.749 8.451 7.145 1.2320 1.1421 1.6662 135DOPC C310 9501 4.601 8.492 6.994 -0.3390 -0.7684 -0.3046 135DOPC H10X 9502 4.611 8.393 6.948 -0.5853 -0.2948 -1.4226 135DOPC C311 9503 4.511 8.585 6.912 0.1108 -0.1762 -0.5975 135DOPC H11X 9504 4.551 8.566 6.809 0.2827 -1.1737 -0.3546 135DOPC H11Y 9505 4.521 8.695 6.930 -2.3815 0.1473 -0.9114 135DOPC C312 9506 4.354 8.569 6.896 0.5550 0.0954 0.2393 135DOPC H12X 9507 4.325 8.557 7.002 -0.6153 1.9695 0.1813 135DOPC H12Y 9508 4.332 8.471 6.849 -1.6817 -0.2727 1.8765 135DOPC C313 9509 4.281 8.690 6.845 0.2223 -0.2534 -0.1310 135DOPC H13X 9510 4.175 8.691 6.879 0.0550 -0.7054 -0.6237 135DOPC H13Y 9511 4.332 8.783 6.876 2.0531 0.0629 -3.6042 135DOPC C314 9512 4.273 8.681 6.690 -0.4613 0.1265 -0.1932 135DOPC H14X 9513 4.371 8.667 6.639 0.2265 2.8165 0.2050 135DOPC H14Y 9514 4.200 8.601 6.668 -0.6226 0.4474 -0.8631 135DOPC C315 9515 4.206 8.798 6.618 0.4390 0.1406 0.6043 135DOPC H15X 9516 4.260 8.891 6.645 0.4935 -0.0427 1.1243 135DOPC H15Y 9517 4.099 8.792 6.647 -0.5116 0.9335 -2.3636 135DOPC C316 9518 4.208 8.790 6.458 0.1261 0.2690 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136DOPC C14 9536 9.516 6.597 8.024 -0.0010 0.0406 -0.3696 136DOPC H14A 9537 9.500 6.527 8.104 -3.8745 -0.9689 -1.8006 136DOPC H14B 9538 9.534 6.690 8.075 1.5517 -0.8522 0.7840 136DOPC H14C 9539 9.425 6.602 7.965 -1.2889 0.3500 1.5585 136DOPC C15 9540 9.735 6.665 7.920 0.0278 0.7924 -0.3399 136DOPC H15A 9541 9.748 6.723 8.010 0.5076 0.6745 -0.3279 136DOPC H15B 9542 9.694 6.717 7.835 -0.8846 0.3810 -0.1600 136DOPC H15C 9543 9.835 6.626 7.902 0.3115 1.5023 -0.3109 136DOPC C11 9544 9.706 6.445 7.697 0.2823 0.3058 -0.0800 136DOPC H11A 9545 9.647 6.402 7.614 -0.2954 -3.7615 2.1595 136DOPC H11B 9546 9.747 6.542 7.662 -3.5018 2.6064 1.3451 136DOPC P 9547 9.782 6.194 7.739 -0.4140 -0.1181 -0.2611 136DOPC O13 9548 9.675 6.161 7.831 0.3690 0.2851 -0.3764 136DOPC O14 9549 9.913 6.135 7.771 -0.1339 -0.3057 -0.1167 136DOPC O12 9550 9.809 6.355 7.733 -0.0936 -0.1882 -0.3490 136DOPC O11 9551 9.738 6.171 7.586 0.3570 0.1992 -0.6664 136DOPC C1 9552 9.845 6.177 7.486 -0.3712 0.6762 -0.4238 136DOPC HA 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9.396 7.225 7.239 1.1149 -2.2631 0.7833 136DOPC H8S 9589 9.424 7.246 7.068 0.6653 0.6736 -0.1379 136DOPC C29 9590 9.516 7.396 7.191 -0.5518 0.9051 0.5323 136DOPC H9R 9591 9.564 7.410 7.289 0.9693 -3.6879 0.6571 136DOPC C210 9592 9.502 7.500 7.104 1.0423 -0.1113 0.3433 136DOPC H10R 9593 9.536 7.602 7.128 -0.5988 0.5213 0.0988 136DOPC C211 9594 9.438 7.488 6.963 -0.2365 0.1872 -0.3206 136DOPC H11R 9595 9.332 7.519 6.978 -0.2921 -0.2399 0.2055 136DOPC H11S 9596 9.425 7.383 6.932 1.4204 -0.0653 -0.2577 136DOPC C212 9597 9.510 7.580 6.868 0.3813 -0.1050 -0.0696 136DOPC H12R 9598 9.531 7.682 6.907 -0.6914 -0.5973 1.9352 136DOPC H12S 9599 9.449 7.599 6.777 1.9483 -1.3846 -1.4292 136DOPC C213 9600 9.655 7.533 6.823 0.2243 -0.0375 -0.0262 136DOPC H13R 9601 9.657 7.567 6.717 -2.0075 -1.5386 -0.6321 136DOPC H13S 9602 9.642 7.424 6.810 1.4035 -0.2653 0.6117 136DOPC C214 9603 9.775 7.573 6.906 0.6333 -0.2773 0.8326 136DOPC H14R 9604 9.779 7.534 7.009 0.5143 -0.6416 0.7014 136DOPC H14S 9605 9.762 7.683 6.916 -3.0913 0.0313 -3.8885 136DOPC C215 9606 9.904 7.552 6.830 -0.0898 0.2321 -0.0164 136DOPC H15R 9607 9.895 7.584 6.724 2.7726 1.7965 0.1340 136DOPC H15S 9608 9.914 7.442 6.840 -0.7638 0.1951 0.3725 136DOPC C216 9609 10.032 7.631 6.885 -0.0963 -0.2732 0.3544 136DOPC H16R 9610 10.047 7.612 6.993 0.0057 3.5841 1.1607 136DOPC H16S 9611 10.001 7.738 6.882 1.5089 0.2104 0.4869 136DOPC C217 9612 10.155 7.592 6.803 0.0905 -0.0190 0.0565 136DOPC H17R 9613 10.122 7.616 6.700 0.2273 -2.0281 -0.5084 136DOPC H17S 9614 10.181 7.484 6.795 -1.4793 -0.5381 1.3940 136DOPC C218 9615 10.279 7.661 6.854 -0.0067 -0.2425 -0.2683 136DOPC H18R 9616 10.298 7.629 6.959 -1.5842 -0.9812 -0.1739 136DOPC H18S 9617 10.259 7.770 6.854 -0.4726 -0.3216 0.0336 136DOPC H18T 9618 10.371 7.656 6.793 -0.9085 4.7839 -2.5087 136DOPC C33 9619 9.475 5.789 6.972 -0.2405 -0.0417 -0.2797 136DOPC H3X 9620 9.399 5.790 7.053 0.2051 2.1897 0.1700 136DOPC H3Y 9621 9.545 5.703 6.966 -0.2339 -0.0678 0.1340 136DOPC C34 9622 9.395 5.797 6.834 0.2029 0.5231 -0.0816 136DOPC H4X 9623 9.465 5.815 6.750 0.2245 -1.4248 -0.5125 136DOPC H4Y 9624 9.332 5.888 6.845 -2.2937 -1.3420 2.5703 136DOPC C35 9625 9.297 5.690 6.806 -0.0951 0.4319 -0.6010 136DOPC H5X 9626 9.209 5.712 6.870 0.1122 -1.7360 0.5102 136DOPC H5Y 9627 9.345 5.595 6.839 2.3475 1.9367 0.4807 136DOPC C36 9628 9.246 5.697 6.664 0.7946 -0.3575 0.2584 136DOPC H6X 9629 9.149 5.643 6.658 -0.5669 1.9585 0.3566 136DOPC H6Y 9630 9.230 5.800 6.626 0.4325 -0.1471 0.9731 136DOPC C37 9631 9.343 5.627 6.570 -0.0641 -0.3390 0.8314 136DOPC H7X 9632 9.417 5.701 6.533 -2.5726 2.0343 0.2209 136DOPC H7Y 9633 9.392 5.543 6.623 -1.1250 -0.1559 2.1534 136DOPC C38 9634 9.276 5.585 6.440 -0.4307 0.5853 0.0508 136DOPC H8X 9635 9.358 5.555 6.371 0.4253 0.1941 1.2030 136DOPC H8Y 9636 9.224 5.669 6.390 -3.5636 -0.8149 0.7240 136DOPC C39 9637 9.176 5.471 6.447 -0.7205 0.1335 -0.4314 136DOPC H9X 9638 9.084 5.491 6.504 -1.2156 -0.7805 -0.8984 136DOPC C310 9639 9.180 5.355 6.382 0.0925 0.4050 -0.1393 136DOPC H10X 9640 9.095 5.287 6.397 2.3646 -2.9163 -1.0763 136DOPC C311 9641 9.291 5.301 6.291 -0.3153 -0.9975 -0.2389 136DOPC H11X 9642 9.331 5.205 6.330 1.5604 -0.3941 -0.5974 136DOPC H11Y 9643 9.374 5.372 6.309 -0.1867 -0.5720 -2.3560 136DOPC C312 9644 9.264 5.295 6.143 0.2784 -0.3294 -0.5074 136DOPC H12X 9645 9.169 5.238 6.129 -1.0743 2.0218 -1.6419 136DOPC H12Y 9646 9.347 5.240 6.094 1.7939 -1.8724 3.4763 136DOPC C313 9647 9.250 5.438 6.082 0.9399 0.4732 -0.0516 136DOPC H13X 9648 9.180 5.494 6.147 1.3226 -0.0803 0.8672 136DOPC H13Y 9649 9.352 5.472 6.109 1.0724 0.2390 -0.2531 136DOPC C314 9650 9.200 5.447 5.935 -0.0777 -0.5774 -0.2644 136DOPC H14X 9651 9.089 5.436 5.943 -0.4336 0.5954 -2.5495 136DOPC H14Y 9652 9.219 5.546 5.890 -0.5555 -1.4570 -2.5487 136DOPC C315 9653 9.262 5.332 5.849 0.3357 0.1800 -0.5974 136DOPC H15X 9654 9.219 5.231 5.865 -0.3120 0.1707 -2.2362 136DOPC H15Y 9655 9.371 5.330 5.872 -0.3714 0.9321 3.6062 136DOPC C316 9656 9.226 5.362 5.703 0.0326 0.4007 -0.5443 136DOPC H16X 9657 9.223 5.473 5.695 -1.6939 0.3226 -1.4649 136DOPC H16Y 9658 9.300 5.322 5.631 -0.9637 -1.2547 -0.7106 136DOPC C317 9659 9.090 5.308 5.673 0.3283 0.2061 0.2642 136DOPC H17X 9660 9.109 5.201 5.651 -2.3607 -0.5348 1.2658 136DOPC H17Y 9661 9.035 5.303 5.769 -0.2350 0.6494 -0.0297 136DOPC C318 9662 9.023 5.384 5.564 0.3052 0.5233 0.2649 136DOPC H18X 9663 8.913 5.366 5.568 0.3763 -0.1590 -0.6268 136DOPC H18Y 9664 9.042 5.491 5.587 -0.3865 1.2424 -2.2078 136DOPC H18Z 9665 9.061 5.353 5.465 0.0627 1.6776 -0.2037 137DOPC N 9666 5.932 7.563 9.291 -0.5423 -0.2926 0.0370 137DOPC C12 9667 5.854 7.523 9.168 -0.6983 0.8088 0.4123 137DOPC H12A 9668 5.749 7.517 9.193 -0.5645 -0.9604 0.6196 137DOPC H12B 9669 5.885 7.423 9.144 -1.9900 0.9749 -2.3757 137DOPC C13 9670 5.913 7.704 9.306 -0.6292 -0.7623 -0.2922 137DOPC H13A 9671 5.811 7.736 9.323 -0.1339 -0.0030 1.5327 137DOPC H13B 9672 5.974 7.755 9.379 0.4924 0.3426 -1.9363 137DOPC H13C 9673 5.953 7.752 9.218 -0.0183 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137DOPC HA 9691 5.779 7.766 8.802 -0.5404 1.7812 0.6101 137DOPC HB 9692 5.624 7.831 8.735 2.0918 2.3689 2.0532 137DOPC C2 9693 5.676 7.633 8.655 1.0892 0.1321 0.1718 137DOPC HS 9694 5.742 7.551 8.691 0.8844 0.3048 0.9597 137DOPC O21 9695 5.736 7.700 8.538 0.0567 1.0881 -0.3951 137DOPC C21 9696 5.836 7.630 8.487 -0.8583 -0.3644 0.4836 137DOPC O22 9697 5.910 7.550 8.548 0.2183 -0.1756 0.3797 137DOPC C22 9698 5.859 7.679 8.345 -0.0183 0.4932 -0.7243 137DOPC H2R 9699 5.896 7.781 8.370 1.3688 -0.1904 0.1544 137DOPC H2S 9700 5.764 7.687 8.287 0.5346 1.3945 -1.5377 137DOPC C3 9701 5.533 7.589 8.622 0.3719 0.3928 0.4170 137DOPC HX 9702 5.473 7.675 8.585 -1.0110 -0.8555 -0.3168 137DOPC HY 9703 5.471 7.556 8.708 -0.7089 -0.3267 -0.6043 137DOPC O31 9704 5.537 7.483 8.522 0.0178 0.7828 -0.7833 137DOPC C31 9705 5.527 7.357 8.572 0.2519 -0.4784 0.3560 137DOPC O32 9706 5.508 7.333 8.691 0.2222 -0.2916 0.2306 137DOPC C32 9707 5.554 7.259 8.463 -0.1740 0.1918 0.1918 137DOPC H2X 9708 5.568 7.312 8.366 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H8R 9726 5.891 7.080 7.860 1.3592 0.8624 -0.6290 137DOPC H8S 9727 5.730 7.074 7.938 0.8924 0.5436 -0.8653 137DOPC C29 9728 5.875 6.955 8.045 -0.0267 0.2205 0.2946 137DOPC H9R 9729 5.886 6.978 8.152 -0.3082 1.5480 0.0553 137DOPC C210 9730 5.891 6.830 7.991 0.6273 0.2133 -0.0317 137DOPC H10R 9731 5.912 6.747 8.060 2.1610 -0.0472 -0.7675 137DOPC C211 9732 5.876 6.784 7.849 0.2016 -0.0479 -0.4595 137DOPC H11R 9733 5.963 6.719 7.826 -0.3088 -0.5463 -1.0363 137DOPC H11S 9734 5.887 6.876 7.787 -0.9870 1.2920 1.2405 137DOPC C212 9735 5.747 6.707 7.817 -0.1569 -0.1119 -0.2590 137DOPC H12R 9736 5.661 6.775 7.835 -0.4885 -0.7615 0.6995 137DOPC H12S 9737 5.732 6.615 7.878 1.6466 -0.8911 -0.9091 137DOPC C213 9738 5.747 6.672 7.666 0.0785 0.3498 -0.2921 137DOPC H13R 9739 5.837 6.610 7.647 -0.9493 -1.0131 -0.8761 137DOPC H13S 9740 5.750 6.764 7.604 -1.5342 0.7881 0.2159 137DOPC C214 9741 5.626 6.591 7.619 0.1592 -0.3053 -0.4159 137DOPC H14R 9742 5.533 6.647 7.643 -0.8516 -1.7372 -0.8542 137DOPC H14S 9743 5.632 6.492 7.670 0.8467 0.4409 1.0321 137DOPC C215 9744 5.642 6.565 7.466 0.4284 -0.2229 -0.2445 137DOPC H15R 9745 5.678 6.662 7.425 0.5334 -0.5561 -0.9491 137DOPC H15S 9746 5.545 6.539 7.418 0.0827 -1.1936 0.9291 137DOPC C216 9747 5.759 6.470 7.430 0.1253 -0.1122 -0.7664 137DOPC H16R 9748 5.849 6.496 7.490 -1.1202 -0.9459 1.5878 137DOPC H16S 9749 5.784 6.476 7.322 1.5568 0.8425 -0.4150 137DOPC C217 9750 5.728 6.321 7.444 0.0796 0.0926 -0.3020 137DOPC H17R 9751 5.620 6.317 7.416 0.5005 -0.5469 -1.9726 137DOPC H17S 9752 5.729 6.302 7.553 -1.9802 5.3785 0.9872 137DOPC C218 9753 5.809 6.232 7.346 -0.5565 -0.0046 0.1128 137DOPC H18R 9754 5.788 6.258 7.240 -0.5405 -2.2822 -0.4895 137DOPC H18S 9755 5.782 6.127 7.367 0.5403 -0.0145 1.6930 137DOPC H18T 9756 5.918 6.253 7.358 -0.5251 0.2130 -0.5149 137DOPC C33 9757 5.440 7.153 8.452 0.4199 0.4249 -0.1014 137DOPC H3X 9758 5.338 7.198 8.450 -0.0179 -0.5145 0.3582 137DOPC H3Y 9759 5.448 7.083 8.538 1.0323 -0.6016 -0.9748 137DOPC C34 9760 5.449 7.075 8.321 -0.3091 0.0111 0.7889 137DOPC H4X 9761 5.400 6.976 8.319 2.1636 -1.3103 -1.1116 137DOPC H4Y 9762 5.553 7.038 8.304 -0.0915 0.8971 0.0542 137DOPC C35 9763 5.398 7.155 8.201 -0.5372 -0.1566 0.1053 137DOPC H5X 9764 5.465 7.243 8.194 -0.5018 0.1437 3.0594 137DOPC H5Y 9765 5.296 7.195 8.221 0.2600 0.8882 2.2802 137DOPC C36 9766 5.401 7.082 8.066 0.1807 0.0071 -0.3078 137DOPC H6X 9767 5.391 7.161 7.989 1.5088 -0.3426 -0.8685 137DOPC H6Y 9768 5.499 7.030 8.054 0.4675 -0.3417 2.7487 137DOPC C37 9769 5.292 6.974 8.047 0.4968 0.1688 0.2195 137DOPC H7X 9770 5.298 6.903 8.132 0.2642 0.3552 0.3907 137DOPC H7Y 9771 5.196 7.029 8.050 1.3359 1.9564 -2.1293 137DOPC C38 9772 5.315 6.903 7.914 0.2166 -0.0940 0.4388 137DOPC H8X 9773 5.422 6.879 7.901 -0.0554 -0.3128 -1.8977 137DOPC H8Y 9774 5.294 6.982 7.838 2.9904 -0.5226 -0.9088 137DOPC C39 9775 5.227 6.790 7.890 0.1226 0.5927 -0.0757 137DOPC H9X 9776 5.127 6.817 7.853 0.1101 1.2463 0.4222 137DOPC C310 9777 5.258 6.657 7.900 0.0891 -0.4862 0.0912 137DOPC H10X 9778 5.182 6.577 7.901 -0.2875 -0.1275 -0.0160 137DOPC C311 9779 5.395 6.617 7.932 0.4367 0.2194 0.0728 137DOPC H11X 9780 5.452 6.617 7.837 0.7107 0.5576 0.2335 137DOPC H11Y 9781 5.456 6.683 7.998 0.2706 -0.2301 0.6863 137DOPC C312 9782 5.378 6.472 7.987 -0.2416 0.7394 -0.5496 137DOPC H12X 9783 5.478 6.433 8.016 -0.4588 0.5319 -0.0888 137DOPC H12Y 9784 5.341 6.408 7.904 -1.1006 -0.2853 0.6018 137DOPC C313 9785 5.285 6.455 8.106 0.2755 -0.2951 -0.0625 137DOPC H13X 9786 5.305 6.527 8.187 -1.7534 0.4458 -0.1806 137DOPC H13Y 9787 5.178 6.466 8.079 0.6973 0.8323 -1.4177 137DOPC C314 9788 5.294 6.310 8.153 0.3509 0.3087 1.1954 137DOPC H14X 9789 5.278 6.240 8.068 1.9520 -0.5930 1.5799 137DOPC H14Y 9790 5.395 6.285 8.193 0.3021 -3.5789 -0.6051 137DOPC C315 9791 5.174 6.276 8.251 -0.4999 -0.5406 -0.1784 137DOPC H15X 9792 5.158 6.369 8.308 -1.1319 0.1202 -1.3929 137DOPC H15Y 9793 5.218 6.199 8.318 1.0426 2.4668 2.5101 137DOPC C316 9794 5.049 6.230 8.174 -0.3610 -0.0543 -0.2417 137DOPC H16X 9795 5.029 6.294 8.085 0.5931 -0.3604 -0.6799 137DOPC H16Y 9796 5.065 6.129 8.131 2.8702 -0.0219 0.6814 137DOPC C317 9797 4.932 6.218 8.269 0.6501 0.5276 -0.1839 137DOPC H17X 9798 4.950 6.134 8.340 -1.9800 0.3868 0.4229 137DOPC H17Y 9799 4.913 6.309 8.330 -1.3761 0.3399 -0.4584 137DOPC C318 9800 4.804 6.178 8.187 0.1271 -0.3965 0.3275 137DOPC H18X 9801 4.797 6.243 8.097 2.6651 -0.6629 -0.1285 137DOPC H18Y 9802 4.828 6.077 8.145 0.9524 -0.6822 1.4617 137DOPC H18Z 9803 4.718 6.181 8.258 -0.0355 -3.6790 0.4591 138DOPC N 9804 9.587 3.627 8.854 -0.0060 0.4185 0.3744 138DOPC C12 9805 9.557 3.530 8.738 -0.2896 0.2329 0.1781 138DOPC H12A 9806 9.460 3.489 8.763 0.2246 0.5785 3.1797 138DOPC H12B 9807 9.625 3.446 8.736 -0.0741 0.4181 -0.6135 138DOPC C13 9808 9.547 3.580 8.986 0.1680 0.2234 0.2572 138DOPC H13A 9809 9.576 3.649 9.064 0.7078 1.2226 -0.8170 138DOPC H13B 9810 9.440 3.568 9.002 0.6231 -3.0336 1.8999 138DOPC H13C 9811 9.593 3.483 8.997 -2.1927 -0.8507 1.4160 138DOPC C14 9812 9.521 3.761 8.829 0.4818 0.4603 0.4238 138DOPC H14A 9813 9.556 3.792 8.732 -0.6721 -2.5823 -1.1005 138DOPC H14B 9814 9.415 3.744 8.816 0.3145 1.0071 1.0024 138DOPC H14C 9815 9.542 3.828 8.911 1.2592 0.2730 0.3849 138DOPC C15 9816 9.737 3.649 8.851 0.8163 -0.4740 -0.6713 138DOPC H15A 9817 9.789 3.558 8.878 -0.0132 -0.7168 0.1296 138DOPC H15B 9818 9.774 3.722 8.921 -0.3425 0.4634 -1.0092 138DOPC H15C 9819 9.775 3.673 8.752 0.6668 1.5161 -0.2924 138DOPC C11 9820 9.561 3.592 8.598 0.2874 -0.6902 -1.0883 138DOPC H11A 9821 9.530 3.518 8.521 0.1833 -0.0005 -1.7146 138DOPC H11B 9822 9.484 3.670 8.585 0.4435 -0.5271 -1.0317 138DOPC P 9823 9.718 3.785 8.517 0.1406 0.2546 -0.0852 138DOPC O13 9824 9.857 3.818 8.556 -0.0277 -0.0953 0.7182 138DOPC O14 9825 9.606 3.869 8.570 0.3767 0.2648 0.1381 138DOPC O12 9826 9.693 3.641 8.571 -0.2437 0.1712 1.0359 138DOPC O11 9827 9.703 3.772 8.362 0.3627 -0.0498 -0.1995 138DOPC C1 9828 9.572 3.752 8.304 0.2262 0.1226 0.3814 138DOPC HA 9829 9.533 3.848 8.263 2.1405 1.5718 1.7356 138DOPC HB 9830 9.491 3.712 8.367 -0.6319 2.3488 0.7759 138DOPC C2 9831 9.576 3.653 8.189 -0.3013 -0.0905 -0.4377 138DOPC HS 9832 9.494 3.688 8.123 -0.2028 1.8795 0.3900 138DOPC O21 9833 9.565 3.517 8.244 -0.1273 0.1006 -0.1183 138DOPC C21 9834 9.440 3.476 8.237 0.6392 -0.3632 -0.2066 138DOPC O22 9835 9.341 3.540 8.199 -0.2620 0.0447 0.3739 138DOPC C22 9836 9.429 3.341 8.312 0.1377 -0.0061 0.0690 138DOPC H2R 9837 9.320 3.318 8.309 0.3717 -1.2612 -2.6402 138DOPC H2S 9838 9.471 3.365 8.411 0.8034 1.1532 -0.4780 138DOPC C3 9839 9.717 3.670 8.109 0.3365 0.3109 -0.5613 138DOPC HX 9840 9.793 3.618 8.172 -0.0826 -1.1419 -1.2041 138DOPC HY 9841 9.745 3.777 8.100 1.4473 0.1451 0.6425 138DOPC O31 9842 9.693 3.609 7.977 0.4173 -0.1125 0.3618 138DOPC C31 9843 9.753 3.489 7.957 -0.7556 -0.2131 0.0907 138DOPC O32 9844 9.843 3.440 8.026 1.1318 0.1667 0.9992 138DOPC C32 9845 9.712 3.439 7.815 0.4191 0.5178 0.4621 138DOPC H2X 9846 9.601 3.425 7.820 0.3399 1.1537 0.5432 138DOPC H2Y 9847 9.733 3.519 7.742 0.4602 1.5430 1.5612 138DOPC C23 9848 9.506 3.223 8.242 0.0234 0.3143 -0.4894 138DOPC H3R 9849 9.479 3.130 8.296 1.5896 -0.7685 -1.5081 138DOPC H3S 9850 9.612 3.251 8.257 -0.0873 -0.3272 1.9073 138DOPC C24 9851 9.479 3.215 8.091 -0.2179 -0.2291 0.0215 138DOPC H4R 9852 9.548 3.143 8.041 0.2650 0.3508 -0.1504 138DOPC H4S 9853 9.513 3.313 8.051 -0.0694 0.7691 2.4315 138DOPC C25 9854 9.335 3.185 8.041 -0.3591 0.3682 -0.1810 138DOPC H5R 9855 9.274 3.167 8.131 0.4465 -1.8065 -0.0176 138DOPC H5S 9856 9.339 3.092 7.981 -1.4907 1.6074 -2.2886 138DOPC C26 9857 9.269 3.295 7.962 -0.0665 0.3508 0.0824 138DOPC H6R 9858 9.327 3.331 7.875 -0.1601 3.3273 1.1566 138DOPC H6S 9859 9.258 3.381 8.031 0.8531 -0.2459 1.0129 138DOPC C27 9860 9.128 3.259 7.915 0.3716 0.0446 -0.0493 138DOPC H7R 9861 9.081 3.239 8.014 1.3537 -0.3578 0.3551 138DOPC H7S 9862 9.135 3.156 7.875 -1.1456 -0.0874 -0.0266 138DOPC C28 9863 9.074 3.352 7.807 0.2156 0.4046 0.2143 138DOPC H8R 9864 9.133 3.351 7.713 1.1076 -0.1592 0.7607 138DOPC H8S 9865 9.070 3.456 7.846 -1.3585 0.5849 -0.3780 138DOPC C29 9866 8.933 3.318 7.790 0.5849 0.9629 -0.4195 138DOPC H9R 9867 8.869 3.323 7.879 -1.3669 -0.5804 -1.6291 138DOPC C210 9868 8.876 3.282 7.671 -0.6867 -0.0274 -0.5429 138DOPC H10R 9869 8.769 3.256 7.661 -0.8808 1.1365 -1.8413 138DOPC C211 9870 8.940 3.252 7.535 0.3396 -1.0355 0.3808 138DOPC H11R 9871 9.044 3.290 7.522 0.4932 -0.5007 2.6534 138DOPC H11S 9872 8.876 3.309 7.465 0.5869 -2.1745 -0.7953 138DOPC C212 9873 8.922 3.099 7.497 -0.4196 -0.3618 0.6330 138DOPC H12R 9874 8.815 3.077 7.519 -0.0142 -0.0189 3.2315 138DOPC H12S 9875 8.982 3.038 7.568 1.1440 0.4123 0.0383 138DOPC C213 9876 8.962 3.061 7.353 -0.1110 0.3077 -0.3495 138DOPC H13R 9877 8.992 2.955 7.357 1.5032 0.7596 0.3816 138DOPC H13S 9878 9.058 3.112 7.331 0.5239 -1.0200 -0.7015 138DOPC C214 9879 8.846 3.092 7.258 0.3253 0.2880 0.3407 138DOPC H14R 9880 8.844 3.202 7.241 0.8896 0.0913 -1.1580 138DOPC H14S 9881 8.751 3.062 7.307 -0.3658 3.1664 0.9165 138DOPC C215 9882 8.854 3.013 7.133 0.0834 -0.3546 -0.0055 138DOPC H15R 9883 8.828 2.906 7.145 -1.3464 -0.3873 -2.6379 138DOPC H15S 9884 8.955 3.012 7.088 -0.2778 1.1770 -0.9214 138DOPC C216 9885 8.758 3.077 7.032 -0.3601 0.2387 -0.1283 138DOPC H16R 9886 8.811 3.173 7.016 -1.4349 1.3415 2.4662 138DOPC H16S 9887 8.658 3.094 7.076 -0.5912 -0.4338 -0.3733 138DOPC C217 9888 8.735 2.985 6.910 0.1198 0.1686 0.3916 138DOPC H17R 9889 8.709 2.882 6.944 1.7025 0.1119 1.5073 138DOPC H17S 9890 8.835 2.964 6.866 -0.9616 -1.0720 -1.6328 138DOPC C218 9891 8.629 3.032 6.799 0.2363 -0.4345 -0.4353 138DOPC H18R 9892 8.648 3.136 6.763 1.9627 -0.8976 -0.9756 138DOPC H18S 9893 8.524 3.019 6.834 0.6817 -1.0230 0.7030 138DOPC H18T 9894 8.648 2.965 6.712 -0.6825 -2.5305 0.8968 138DOPC C33 9895 9.781 3.307 7.777 -0.3773 -0.2115 -0.2455 138DOPC H3X 9896 9.788 3.257 7.876 0.2567 1.0520 0.3774 138DOPC H3Y 9897 9.884 3.329 7.742 -0.2738 0.2273 0.3128 138DOPC C34 9898 9.724 3.216 7.673 0.1919 0.3451 -0.4776 138DOPC H4X 9899 9.762 3.114 7.692 1.1749 1.0764 1.8547 138DOPC H4Y 9900 9.757 3.239 7.570 0.1665 0.2020 -0.5179 138DOPC C35 9901 9.573 3.215 7.663 -0.3670 -0.4977 0.3022 138DOPC H5X 9902 9.526 3.316 7.661 -2.0115 -1.1703 -3.4763 138DOPC H5Y 9903 9.554 3.170 7.763 -1.0331 1.4234 1.1054 138DOPC C36 9904 9.523 3.148 7.542 0.4129 -0.1352 0.1363 138DOPC H6X 9905 9.545 3.216 7.457 -1.0615 -1.9945 -1.8466 138DOPC H6Y 9906 9.579 3.056 7.516 2.8741 1.3446 -0.1521 138DOPC C37 9907 9.368 3.119 7.538 0.8969 0.9042 0.6385 138DOPC H7X 9908 9.309 3.210 7.518 -0.4625 0.2251 1.4070 138DOPC H7Y 9909 9.356 3.060 7.444 -0.9145 0.0998 1.3186 138DOPC C38 9910 9.305 3.031 7.645 -0.3157 -0.8796 0.0149 138DOPC H8X 9911 9.198 3.017 7.618 -0.1354 -0.0308 -1.2148 138DOPC H8Y 9912 9.306 3.088 7.741 -0.1935 -0.3081 -0.3263 138DOPC C39 9913 9.366 2.898 7.643 -0.5580 0.4732 0.9556 138DOPC H9X 9914 9.429 2.882 7.731 -0.1365 0.1040 0.5921 138DOPC C310 9915 9.354 2.809 7.543 0.7746 0.2843 0.4249 138DOPC H10X 9916 9.406 2.712 7.547 0.9899 0.3236 -0.9801 138DOPC C311 9917 9.269 2.811 7.421 0.1635 0.2943 -0.1582 138DOPC H11X 9918 9.199 2.897 7.418 0.3167 0.4851 1.1526 138DOPC H11Y 9919 9.208 2.718 7.415 1.5813 -0.6876 0.1292 138DOPC C312 9920 9.346 2.819 7.283 1.1044 0.5956 -0.5162 138DOPC H12X 9921 9.412 2.730 7.271 0.5368 0.2497 -1.0997 138DOPC H12Y 9922 9.420 2.902 7.288 1.0138 0.6022 1.2445 138DOPC C313 9923 9.250 2.836 7.169 -0.4534 -0.2371 0.1632 138DOPC H13X 9924 9.175 2.755 7.181 0.2550 -1.2095 -1.6954 138DOPC H13Y 9925 9.208 2.939 7.180 0.8158 0.4332 -0.9600 138DOPC C314 9926 9.309 2.823 7.030 -0.6484 0.5057 -0.1420 138DOPC H14X 9927 9.222 2.844 6.963 -1.3633 -1.9370 -0.0922 138DOPC H14Y 9928 9.387 2.901 7.014 -0.0237 -0.0035 0.3692 138DOPC C315 9929 9.344 2.679 6.985 0.3963 -0.0576 -0.2216 138DOPC H15X 9930 9.411 2.631 7.060 -1.1058 -0.2124 1.0701 138DOPC H15Y 9931 9.410 2.700 6.899 0.7183 3.3505 0.6991 138DOPC C316 9932 9.226 2.575 6.949 -0.3365 0.1862 0.7964 138DOPC H16X 9933 9.274 2.484 6.906 -0.6565 0.9027 -1.1563 138DOPC H16Y 9934 9.164 2.563 7.040 -1.7258 0.7584 -0.0518 138DOPC C317 9935 9.129 2.626 6.840 -0.9340 -0.1034 -0.1082 138DOPC H17X 9936 9.057 2.542 6.828 -1.4610 0.2578 0.5127 138DOPC H17Y 9937 9.074 2.710 6.888 -0.6553 -0.9698 1.8173 138DOPC C318 9938 9.187 2.673 6.702 -0.1917 0.4354 -0.9792 138DOPC H18X 9939 9.113 2.735 6.647 -2.3091 -1.9231 -0.9842 138DOPC H18Y 9940 9.284 2.724 6.719 0.4856 -1.3594 0.8695 138DOPC H18Z 9941 9.211 2.590 6.632 0.3389 -0.5401 0.3192 139DOPC N 9942 2.916 3.788 9.473 -0.5214 -0.2143 0.2156 139DOPC C12 9943 2.883 3.704 9.359 -0.0921 0.3960 0.1202 139DOPC H12A 9944 2.811 3.628 9.385 -2.5118 1.5329 -2.7556 139DOPC H12B 9945 2.969 3.658 9.312 0.1669 2.1066 -1.1737 139DOPC C13 9946 2.785 3.839 9.527 -0.6003 -0.4177 0.0218 139DOPC H13A 9947 2.754 3.920 9.462 2.8817 2.3523 1.4421 139DOPC H13B 9948 2.715 3.757 9.530 -1.1967 0.0966 0.1446 139DOPC H13C 9949 2.810 3.874 9.626 -0.2657 2.8221 -1.0963 139DOPC C14 9950 2.998 3.904 9.426 -0.4203 -0.0536 -0.6131 139DOPC H14A 9951 3.081 3.875 9.363 2.0847 0.8586 2.0693 139DOPC H14B 9952 2.946 3.977 9.366 1.1491 1.2193 -0.4747 139DOPC H14C 9953 3.040 3.959 9.508 -1.4569 -1.4754 0.9383 139DOPC C15 9954 2.987 3.712 9.575 -0.1506 -0.3769 0.2194 139DOPC H15A 9955 3.021 3.773 9.658 -0.7339 1.2960 -0.7173 139DOPC H15B 9956 3.077 3.679 9.526 0.7722 0.8270 1.0423 139DOPC H15C 9957 2.940 3.624 9.618 0.1342 -0.1067 1.1123 139DOPC C11 9958 2.796 3.767 9.245 1.1670 0.1335 0.0490 139DOPC H11A 9959 2.760 3.691 9.172 0.6717 2.1243 -1.8990 139DOPC H11B 9960 2.708 3.818 9.290 -0.2403 -1.2989 -0.9676 139DOPC P 9961 2.982 3.828 9.068 0.1281 0.1843 0.0232 139DOPC O13 9962 3.104 3.782 9.137 0.2635 0.1380 -0.3339 139DOPC O14 9963 2.997 3.947 8.986 -0.6495 -0.4482 -0.7142 139DOPC O12 9964 2.868 3.864 9.167 0.0218 0.4600 0.6369 139DOPC O11 9965 2.919 3.713 8.977 0.4990 -0.2803 -0.7661 139DOPC C1 9966 2.827 3.742 8.877 -0.3679 0.1282 0.4385 139DOPC HA 9967 2.796 3.849 8.870 0.5507 0.3011 -2.5163 139DOPC HB 9968 2.729 3.693 8.899 -0.5108 0.6545 1.0101 139DOPC C2 9969 2.870 3.694 8.728 0.0204 0.1438 -0.5553 139DOPC HS 9970 2.885 3.583 8.732 0.7354 0.2432 -0.3155 139DOPC O21 9971 3.007 3.760 8.694 -0.2108 -0.6394 -0.4312 139DOPC C21 9972 3.092 3.672 8.652 0.5430 1.1377 0.1480 139DOPC O22 9973 3.065 3.558 8.612 -0.6802 0.0475 0.0381 139DOPC C22 9974 3.237 3.723 8.653 -0.0997 0.1340 0.5284 139DOPC H2R 9975 3.303 3.653 8.709 -0.7587 -1.1341 -0.2533 139DOPC H2S 9976 3.234 3.826 8.694 -2.0654 0.4639 -0.3231 139DOPC C3 9977 2.767 3.710 8.614 -0.5037 0.0576 -0.1328 139DOPC HX 9978 2.770 3.818 8.587 -2.6546 -0.5245 -3.2144 139DOPC HY 9979 2.666 3.689 8.654 -0.9678 0.2605 -1.1580 139DOPC O31 9980 2.806 3.633 8.502 0.3191 -0.0895 -0.2345 139DOPC C31 9981 2.768 3.508 8.495 -0.1742 0.3681 0.7344 139DOPC O32 9982 2.712 3.448 8.588 0.3198 -0.4045 0.4087 139DOPC C32 9983 2.821 3.447 8.366 0.8955 -0.7714 -0.9391 139DOPC H2X 9984 2.779 3.517 8.291 -1.7073 -0.5592 0.5930 139DOPC H2Y 9985 2.932 3.449 8.362 1.0200 -0.1909 1.3577 139DOPC C23 9986 3.284 3.740 8.506 -0.6364 0.0432 -1.2034 139DOPC H3R 9987 3.271 3.646 8.447 0.8131 -1.2005 0.3346 139DOPC H3S 9988 3.395 3.747 8.510 -0.6655 0.2361 -0.7612 139DOPC C24 9989 3.248 3.867 8.431 0.1270 -1.1149 -0.0237 139DOPC H4R 9990 3.296 3.957 8.475 -0.2198 -1.1810 0.5093 139DOPC H4S 9991 3.140 3.894 8.438 0.7853 1.5961 1.1671 139DOPC C25 9992 3.283 3.863 8.281 -0.4703 0.2076 -0.3345 139DOPC H5R 9993 3.391 3.843 8.264 -0.1807 -0.1661 1.7363 139DOPC H5S 9994 3.261 3.966 8.247 -0.4041 0.0870 -0.7514 139DOPC C26 9995 3.192 3.761 8.196 -0.7796 -0.1962 0.2051 139DOPC H6R 9996 3.094 3.763 8.250 -1.0452 -1.7375 -0.1893 139DOPC H6S 9997 3.227 3.656 8.208 0.1887 -0.1208 -1.6063 139DOPC C27 9998 3.174 3.813 8.059 0.1175 0.5677 0.4165 139DOPC H7R 9999 3.266 3.865 8.022 -0.3944 -0.5788 -2.7524 139DOPC H7S10000 3.107 3.902 8.050 1.1901 1.5184 1.5630 139DOPC C2810001 3.154 3.698 7.953 -0.1672 -0.0275 0.1096 139DOPC H8R10002 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140DOPC HA10105 6.732 8.138 8.685 -0.2257 2.5113 0.1635 140DOPC HB10106 6.896 8.068 8.693 -1.6172 -1.7866 -0.7401 140DOPC C210107 6.867 8.238 8.564 0.0837 0.8038 1.0330 140DOPC HS10108 6.975 8.265 8.574 0.5347 -0.9621 1.3324 140DOPC O2110109 6.787 8.351 8.548 0.4622 -0.5610 0.1949 140DOPC C2110110 6.837 8.473 8.562 0.9680 0.0768 -0.0132 140DOPC O2210111 6.954 8.503 8.573 -0.2504 0.1082 -0.1363 140DOPC C2210112 6.719 8.572 8.544 0.4131 -0.6196 -0.1248 140DOPC H2R10113 6.762 8.670 8.513 -2.1157 -0.2265 -2.8539 140DOPC H2S10114 6.675 8.585 8.645 1.1078 -0.4652 0.1620 140DOPC C310115 6.840 8.141 8.446 0.1529 -0.2274 -0.4846 140DOPC HX10116 6.743 8.092 8.470 0.5691 -0.1799 1.4417 140DOPC HY10117 6.914 8.058 8.448 -0.0879 -0.4302 0.2639 140DOPC O3110118 6.843 8.206 8.315 -0.4337 -0.3334 -0.0833 140DOPC C3110119 6.960 8.216 8.254 0.5376 0.5548 -0.0334 140DOPC O3210120 7.070 8.190 8.295 -0.4395 0.4136 -0.4914 140DOPC C3210121 6.931 8.261 8.116 0.3560 -0.3863 -0.4590 140DOPC H2X10122 6.850 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0.0057 140DOPC H14S10157 6.458 9.007 7.483 1.0282 -0.9752 0.3041 140DOPC C21510158 6.394 9.073 7.285 -0.4940 0.8436 -0.1235 140DOPC H15R10159 6.306 9.004 7.280 1.0880 -1.3613 0.7659 140DOPC H15S10160 6.441 9.065 7.185 -2.7321 1.9211 -1.3484 140DOPC C21610161 6.361 9.221 7.314 0.0500 0.2014 -0.6135 140DOPC H16R10162 6.452 9.282 7.294 0.8382 0.5593 3.3651 140DOPC H16S10163 6.345 9.235 7.423 -0.2626 1.6472 -0.8229 140DOPC C21710164 6.259 9.285 7.224 -0.3952 -0.6644 -0.5538 140DOPC H17R10165 6.198 9.357 7.283 2.1463 0.7876 0.4306 140DOPC H17S10166 6.193 9.207 7.179 0.1298 -1.9751 0.8863 140DOPC C21810167 6.315 9.362 7.101 -0.3399 -0.1364 -0.6560 140DOPC H18R10168 6.410 9.409 7.132 -1.5129 1.4032 0.8102 140DOPC H18S10169 6.240 9.435 7.064 -0.3912 0.9203 1.3798 140DOPC H18T10170 6.339 9.284 7.026 -1.2160 -0.5334 -0.5417 140DOPC C3310171 7.046 8.231 8.009 0.5164 0.3745 0.3735 140DOPC H3X10172 7.056 8.127 7.973 -0.5234 0.4562 -0.2047 140DOPC H3Y10173 7.147 8.269 8.036 1.5668 -0.7113 -1.8301 140DOPC C3410174 7.013 8.318 7.887 -0.2302 -0.5234 -0.1467 140DOPC H4X10175 7.049 8.422 7.899 1.2870 -0.6361 -2.8983 140DOPC H4Y10176 6.903 8.303 7.873 -0.1731 -1.2755 0.1866 140DOPC C3510177 7.103 8.287 7.766 0.5453 -0.0252 -0.4862 140DOPC H5X10178 7.106 8.179 7.740 0.1800 -0.7800 2.2453 140DOPC H5Y10179 7.211 8.311 7.783 0.0002 1.4453 1.2277 140DOPC C3610180 7.064 8.367 7.638 -0.5429 -0.1158 -0.4672 140DOPC H6X10181 7.102 8.312 7.549 -2.5566 0.5441 -1.8048 140DOPC H6Y10182 6.954 8.379 7.633 -0.6004 -0.4880 -0.1138 140DOPC C3710183 7.110 8.517 7.630 -0.5703 0.7229 0.3779 140DOPC H7X10184 7.063 8.563 7.541 -1.6106 -0.4664 0.2832 140DOPC H7Y10185 7.075 8.569 7.722 -0.7869 0.6262 0.3512 140DOPC C3810186 7.266 8.540 7.628 0.0128 -0.4312 0.5094 140DOPC H8X10187 7.294 8.499 7.529 -3.0267 0.3666 -0.8098 140DOPC H8Y10188 7.332 8.486 7.699 0.5505 -1.2080 -0.5516 140DOPC C3910189 7.292 8.689 7.628 -0.0788 0.6065 -0.0262 140DOPC H9X10190 7.274 8.752 7.540 1.0664 3.0917 1.3976 140DOPC C31010191 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10.396 7.176 -0.4683 -0.0563 0.1752 208DOPC C31119577 4.503 10.430 7.334 -0.1859 0.4951 0.4182 208DOPC H11X19578 4.526 10.382 7.432 -3.3769 -1.0174 0.5331 208DOPC H11Y19579 4.494 10.539 7.354 1.1793 0.9411 -1.1525 208DOPC C31219580 4.623 10.408 7.240 0.1624 -0.4936 -0.0405 208DOPC H12X19581 4.705 10.463 7.292 1.3046 -2.8470 0.7938 208DOPC H12Y19582 4.600 10.467 7.149 -1.2958 -0.4887 0.3037 208DOPC C31319583 4.660 10.262 7.213 0.3201 0.6334 -0.2983 208DOPC H13X19584 4.647 10.192 7.298 1.1178 0.1594 -0.5504 208DOPC H13Y19585 4.598 10.211 7.136 -1.2418 0.5718 0.9612 208DOPC C31419586 4.804 10.257 7.164 0.3109 0.4205 -0.3842 208DOPC H14X19587 4.807 10.328 7.080 -1.0615 0.7958 -0.1500 208DOPC H14Y19588 4.878 10.287 7.242 1.4233 -3.6077 0.3441 208DOPC C31519589 4.855 10.123 7.117 -0.3375 0.3372 -0.2983 208DOPC H15X19590 4.790 10.084 7.035 -0.1943 -0.1932 -0.1686 208DOPC H15Y19591 4.841 10.057 7.206 -1.9413 2.0280 0.7796 208DOPC C31619592 4.997 10.127 7.064 -0.6318 -0.6149 0.1001 208DOPC H16X19593 5.061 10.203 7.113 1.8987 -2.5277 -0.0397 208DOPC H16Y19594 5.054 10.032 7.076 -0.5884 -0.6094 -0.0636 208DOPC C31719595 5.004 10.154 6.916 0.7469 -0.7254 1.0621 208DOPC H17X19596 4.941 10.072 6.878 -0.0111 0.8626 -1.3570 208DOPC H17Y19597 4.970 10.257 6.893 -1.7286 -1.2833 1.9607 208DOPC C31819598 5.147 10.135 6.847 0.3933 0.4000 0.2932 208DOPC H18X19599 5.137 10.123 6.737 -0.0892 -0.8901 0.4648 208DOPC H18Y19600 5.212 10.220 6.879 1.9097 -0.5021 -0.2724 208DOPC H18Z19601 5.190 10.039 6.882 -0.0212 0.2725 0.4476 209DOPC N19602 0.310 0.494 8.188 0.3727 0.5599 -0.0081 209DOPC C1219603 0.213 0.481 8.083 -0.9921 -0.1436 -0.0942 209DOPC H12A19604 0.161 0.575 8.071 -0.6634 -0.2826 -4.0026 209DOPC H12B19605 0.136 0.410 8.110 0.4905 -2.3511 -1.3533 209DOPC C1319606 0.244 0.508 8.317 0.6294 0.0741 0.2513 209DOPC H13A19607 0.311 0.517 8.401 -1.2309 -1.6815 2.0639 209DOPC H13B19608 0.185 0.598 8.316 1.2011 0.5467 -2.9492 209DOPC H13C19609 0.178 0.425 8.338 -0.7845 1.0920 -0.0353 209DOPC C1419610 0.411 0.594 8.158 -0.3502 -0.5275 -0.0903 209DOPC H14A19611 0.446 0.594 8.056 -1.4941 -1.0559 -0.5040 209DOPC H14B19612 0.380 0.697 8.168 3.5867 1.0033 -1.4870 209DOPC H14C19613 0.497 0.599 8.223 0.7693 -0.2971 -1.5471 209DOPC C1519614 0.389 0.367 8.215 -0.5699 0.8078 -0.0100 209DOPC H15A19615 0.317 0.288 8.232 -0.3202 0.8670 1.4816 209DOPC H15B19616 0.439 0.378 8.310 -2.5334 -0.8886 1.2966 209DOPC H15C19617 0.464 0.347 8.140 -0.3479 2.5903 -0.3125 209DOPC C1119618 0.252 0.439 7.938 0.5871 0.0559 -0.4805 209DOPC H11A19619 0.159 0.455 7.879 0.1322 0.7588 0.3960 209DOPC H11B19620 0.328 0.507 7.894 -0.8980 0.6982 -2.1708 209DOPC P19621 0.197 0.187 7.922 0.3161 -0.3474 0.2843 209DOPC O1319622 0.114 0.185 8.038 -0.1551 -0.3238 -0.4241 209DOPC O1419623 0.280 0.062 7.906 0.1462 -0.3189 0.0448 209DOPC O1219624 0.293 0.304 7.925 1.0544 0.3386 -0.1358 209DOPC O1119625 0.100 0.228 7.799 -0.4151 0.2819 -0.0819 209DOPC C119626 0.150 0.252 7.668 0.6784 0.1729 -0.4972 209DOPC HA19627 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7.404 0.5919 0.2867 2.9465 209DOPC H2Y19645 11.706 11.668 7.293 -1.7091 0.4480 -0.4460 209DOPC C2319646 0.059 0.085 7.091 0.2494 0.1609 0.4633 209DOPC H3R19647 -0.028 0.033 7.138 -0.3490 -1.4352 -2.2047 209DOPC H3S19648 0.137 0.015 7.055 -0.7999 -0.7261 -0.1427 209DOPC C2419649 11.809 0.150 6.966 -0.0108 -0.8333 0.8441 209DOPC H4R19650 11.745 0.232 7.005 -0.1137 0.0861 -1.1297 209DOPC H4S19651 11.745 0.078 6.909 1.0283 0.0836 -1.6002 209DOPC C2519652 0.099 0.203 6.858 0.4440 -0.9258 -0.0670 209DOPC H5R19653 0.172 0.126 6.825 0.4732 -1.0259 0.2320 209DOPC H5S19654 0.165 0.278 6.909 -2.1576 -0.4104 2.8563 209DOPC C2619655 11.832 0.279 6.749 0.0801 0.2674 0.8564 209DOPC H6R19656 11.773 0.363 6.791 -0.0319 3.1540 -4.2428 209DOPC H6S19657 11.763 0.226 6.680 -1.2067 3.9323 -0.9524 209DOPC C2719658 0.129 0.360 6.666 -0.1485 0.1927 -0.1031 209DOPC H7R19659 0.212 0.290 6.643 1.6876 2.0829 0.4174 209DOPC H7S19660 0.164 0.435 6.740 1.5388 -1.3892 0.7678 209DOPC C2819661 0.078 0.435 6.545 -0.1562 0.1658 -0.3287 209DOPC H8R19662 0.168 0.481 6.497 0.9161 -0.2445 1.2208 209DOPC H8S19663 0.000 0.506 6.578 -2.1553 -2.3190 0.6682 209DOPC C2919664 0.018 0.345 6.447 0.1438 0.0825 -0.0257 209DOPC H9R19665 0.089 0.286 6.386 0.7285 -0.1941 0.8969 209DOPC C21019666 11.693 0.326 6.425 0.4954 -0.7246 0.9227 209DOPC H10R19667 11.659 0.242 6.362 -1.7262 -1.0578 2.4754 209DOPC C21119668 11.580 0.404 6.485 -0.7110 -0.6524 0.8462 209DOPC H11R19669 11.509 0.430 6.404 -0.0319 -1.9614 -0.2136 209DOPC H11S19670 11.619 0.500 6.526 -0.7555 0.3827 -1.4185 209DOPC C21219671 11.495 0.338 6.598 0.9721 -0.1059 0.4064 209DOPC H12R19672 11.565 0.294 6.672 2.9686 -0.4633 -1.5953 209DOPC H12S19673 11.436 0.263 6.540 1.1249 -2.0273 2.5934 209DOPC C21319674 11.388 0.422 6.671 -0.1298 0.2120 -0.4274 209DOPC H13R19675 11.309 0.450 6.598 -0.3076 0.8491 0.0040 209DOPC H13S19676 11.448 0.508 6.708 -1.1107 -0.5020 3.2202 209DOPC C21419677 11.345 0.352 6.804 -0.6684 0.3985 0.8606 209DOPC H14R19678 11.428 0.328 6.873 0.6321 0.8793 -0.4686 209DOPC H14S19679 11.291 0.258 6.780 -2.2425 0.9781 2.0100 209DOPC C21519680 11.244 0.440 6.882 0.5636 -0.1533 -0.5330 209DOPC H15R19681 11.155 0.469 6.822 -0.3417 0.6903 1.1284 209DOPC H15S19682 11.284 0.536 6.921 -2.1163 1.1335 -0.7476 209DOPC C21619683 11.188 0.350 6.992 -0.2423 -0.0120 -0.3444 209DOPC H16R19684 11.165 0.406 7.085 1.6703 -1.6854 1.2236 209DOPC H16S19685 11.272 0.284 7.023 -0.2662 -0.8753 -2.0161 209DOPC C21719686 11.073 0.259 6.949 0.1462 -0.2638 -0.7466 209DOPC H17R19687 11.102 0.192 6.865 -0.7406 -1.2199 -0.3081 209DOPC H17S19688 10.995 0.328 6.910 -0.8909 -2.1793 -2.2115 209DOPC C21819689 11.015 0.172 7.059 -0.2160 0.1619 -0.5337 209DOPC H18R19690 10.974 0.237 7.139 -0.9163 0.1356 -0.8639 209DOPC H18S19691 11.085 0.091 7.088 -0.7647 -0.6331 -1.3499 209DOPC H18T19692 10.927 0.113 7.025 0.0784 -1.0857 0.7760 209DOPC C3319693 11.722 11.475 7.396 0.3704 -0.0120 -0.7265 209DOPC H3X19694 11.720 11.423 7.494 -2.3393 -2.6221 -2.0183 209DOPC H3Y19695 11.830 11.483 7.369 1.0356 -2.2885 0.9167 209DOPC C3419696 11.647 11.378 7.299 0.6999 0.0497 -0.7694 209DOPC H4X19697 11.665 11.420 7.198 -0.4963 -1.0376 -1.4694 209DOPC H4Y19698 11.537 11.378 7.309 0.6517 -0.1916 -1.2356 209DOPC C3519699 11.699 11.229 7.298 -0.2994 -0.7337 0.1315 209DOPC H5X19700 11.676 11.186 7.398 1.0213 0.2782 0.8983 209DOPC H5Y19701 11.809 11.218 7.289 -0.4696 -4.2404 1.0773 209DOPC C3619702 11.616 11.150 7.199 -0.1599 0.4261 -1.0057 209DOPC H6X19703 11.635 11.043 7.219 0.9005 0.7157 -0.3759 209DOPC H6Y19704 11.509 11.179 7.207 -0.0385 0.2746 2.7773 209DOPC C3719705 11.651 11.168 7.052 -0.1886 0.0547 0.1478 209DOPC H7X19706 11.637 11.278 7.037 1.5230 0.3698 0.6144 209DOPC H7Y19707 11.761 11.155 7.038 -0.6017 -2.7280 -1.1315 209DOPC C3819708 11.569 11.095 6.953 0.2966 0.1455 0.2826 209DOPC H8X19709 11.592 10.988 6.970 -0.5919 -0.0272 0.4455 209DOPC H8Y19710 11.615 11.106 6.853 0.7633 0.1640 0.4942 209DOPC C3919711 11.422 11.118 6.956 -0.4256 0.0631 0.3506 209DOPC H9X19712 11.404 11.226 6.966 0.5894 0.1202 2.0333 209DOPC C31019713 11.321 11.033 6.938 -0.8518 -0.7848 0.6556 209DOPC H10X19714 11.220 11.073 6.954 -0.1724 1.3348 -0.0583 209DOPC C31119715 11.335 10.886 6.913 0.3750 0.3913 0.6440 209DOPC H11X19716 11.319 10.824 7.004 0.9627 0.1576 0.5908 209DOPC H11Y19717 11.442 10.861 6.900 -0.2398 -2.8164 0.8443 209DOPC C31219718 11.249 10.824 6.797 -0.8654 -0.2492 -0.5424 209DOPC H12X19719 11.266 10.883 6.704 -1.3847 1.0332 0.1442 209DOPC H12Y19720 11.143 10.840 6.826 -0.2211 -0.1539 2.0071 209DOPC C31319721 11.295 10.685 6.769 -0.0522 -0.3589 0.7232 209DOPC H13X19722 11.399 10.689 6.729 -1.1033 1.4572 -2.0669 209DOPC H13Y19723 11.291 10.633 6.867 -1.8115 0.9432 1.3893 209DOPC C31419724 11.203 10.617 6.663 0.2342 -0.1107 0.6515 209DOPC H14X19725 11.101 10.646 6.695 1.0491 0.5185 2.7934 209DOPC H14Y19726 11.224 10.670 6.567 0.4306 -0.0752 0.7135 209DOPC C31519727 11.226 10.468 6.654 0.3119 -0.0864 0.0969 209DOPC H15X19728 11.131 10.414 6.635 1.2291 -2.6195 2.1309 209DOPC H15Y19729 11.245 10.427 6.755 1.6292 -1.4231 -0.6549 209DOPC C31619730 11.322 10.430 6.540 0.8104 0.2579 0.2256 209DOPC H16X19731 11.420 10.483 6.535 0.3440 1.0880 -0.3994 209DOPC H16Y19732 11.364 10.329 6.560 2.7022 0.9108 -0.1665 209DOPC C31719733 11.268 10.431 6.393 -0.3714 0.2248 0.0201 209DOPC H17X19734 11.175 10.370 6.394 -0.3354 0.0116 -2.4420 209DOPC H17Y19735 11.243 10.537 6.368 -0.0896 0.2592 -0.1190 209DOPC C31819736 11.360 10.371 6.293 0.1521 0.0504 0.3817 209DOPC H18X19737 11.309 10.364 6.195 -0.0819 0.6152 0.4628 209DOPC H18Y19738 11.453 10.431 6.289 -0.0623 0.3220 -2.9976 209DOPC H18Z19739 11.391 10.266 6.316 -0.9615 -0.8529 -1.9372 210DOPC N19740 6.574 5.910 8.974 -0.3605 -0.6909 0.4360 210DOPC C1219741 6.487 6.033 9.000 -0.7517 -0.1684 1.0516 210DOPC H12A19742 6.525 6.083 9.089 0.2870 2.5027 -0.7564 210DOPC H12B19743 6.387 6.005 9.029 -1.1586 -0.3732 -0.4632 210DOPC C1319744 6.706 5.952 8.914 0.1018 -0.4173 -0.1157 210DOPC H13A19745 6.777 5.872 8.908 1.1200 0.4340 0.2753 210DOPC H13B19746 6.687 5.984 8.812 0.2976 4.8608 1.1897 210DOPC H13C19747 6.756 6.042 8.948 1.5326 0.2898 -3.5666 210DOPC C1419748 6.502 5.811 8.884 0.2499 0.0560 -0.3984 210DOPC H14A19749 6.407 5.774 8.918 0.3626 -1.4068 -1.5817 210DOPC H14B19750 6.484 5.858 8.789 -1.1453 1.6590 0.6075 210DOPC H14C19751 6.565 5.724 8.872 -0.2267 -0.9819 3.3035 210DOPC C1519752 6.598 5.841 9.106 -0.3461 0.1155 0.0488 210DOPC H15A19753 6.505 5.820 9.157 -1.1162 -0.2300 -1.4683 210DOPC H15B19754 6.654 5.903 9.175 -1.1976 2.6812 -1.4507 210DOPC H15C19755 6.648 5.748 9.082 1.1212 1.2578 -1.5606 210DOPC C1119756 6.474 6.141 8.886 0.2873 0.7159 0.0027 210DOPC H11A19757 6.421 6.236 8.909 2.7351 1.5224 2.9034 210DOPC H11B19758 6.572 6.179 8.849 0.1664 1.1284 0.1041 210DOPC P19759 6.258 6.073 8.769 -0.2919 0.0458 0.3244 210DOPC O1319760 6.205 6.036 8.905 -0.2250 0.8795 -0.6032 210DOPC O1419761 6.212 6.001 8.650 -0.0628 0.1687 0.0267 210DOPC O1219762 6.415 6.080 8.769 -0.6530 0.0780 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210DOPC H3X19832 5.639 5.949 8.414 -0.3858 0.4190 0.0674 210DOPC H3Y19833 5.745 6.045 8.304 -0.5746 -1.4856 0.2219 210DOPC C3419834 5.541 6.030 8.235 0.5609 0.2410 -0.8235 210DOPC H4X19835 5.555 6.117 8.167 -0.3461 1.3726 0.3914 210DOPC H4Y19836 5.436 6.041 8.270 0.7464 -0.2737 -0.0693 210DOPC C3519837 5.552 5.907 8.146 0.4112 0.2284 -0.2598 210DOPC H5X19838 5.452 5.894 8.099 0.2461 -1.1359 0.4117 210DOPC H5Y19839 5.563 5.818 8.213 0.8142 0.8341 0.4934 210DOPC C3619840 5.667 5.912 8.047 0.0523 0.1975 -0.3870 210DOPC H6X19841 5.659 6.006 7.988 0.4925 -0.5581 -1.7084 210DOPC H6Y19842 5.766 5.904 8.097 0.0419 1.4278 -0.1390 210DOPC C3719843 5.663 5.806 7.937 0.5051 -0.4341 0.3016 210DOPC H7X19844 5.695 5.711 7.984 0.1002 0.4606 2.4745 210DOPC H7Y19845 5.556 5.807 7.904 0.6881 -1.2289 -0.3603 210DOPC C3819846 5.760 5.851 7.822 -0.3978 0.6034 -0.0543 210DOPC H8X19847 5.858 5.856 7.875 -0.3529 2.4844 -0.2536 210DOPC H8Y19848 5.724 5.951 7.791 -0.8186 1.7474 3.6387 210DOPC C3919849 5.761 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11.572 2.977 7.115 -0.9681 0.9369 -0.4095 220DOPC C31421242 11.698 2.852 7.239 0.4845 0.1996 0.6970 220DOPC H14X21243 11.697 2.803 7.339 -0.7660 -0.2498 0.4843 220DOPC H14Y21244 11.708 2.791 7.147 0.7052 3.1212 -1.3171 220DOPC C31521245 0.009 2.944 7.236 -0.3174 -0.2750 0.0321 220DOPC H15X21246 0.031 2.989 7.335 1.7683 -0.0387 -0.4825 220DOPC H15Y21247 -0.008 3.031 7.169 1.7493 -0.1121 -0.3559 220DOPC C31621248 0.142 2.889 7.179 -0.0833 0.2264 -0.2847 220DOPC H16X21249 0.151 2.780 7.194 -0.1490 0.3666 0.7988 220DOPC H16Y21250 0.131 2.894 7.068 -2.5171 -0.9894 -0.1608 220DOPC C31721251 0.272 2.965 7.210 0.5822 0.9490 -0.4264 220DOPC H17X21252 0.358 2.898 7.186 0.1878 0.4944 -0.6058 220DOPC H17Y21253 0.275 3.058 7.149 2.8628 0.1537 -1.6680 220DOPC C31821254 0.277 3.002 7.353 -0.8084 0.3726 0.0187 220DOPC H18X21255 0.267 2.905 7.406 -0.4809 0.4109 0.1502 220DOPC H18Y21256 0.364 3.065 7.381 1.9844 -2.1021 -2.2903 220DOPC H18Z21257 0.193 3.070 7.376 1.0164 2.2892 1.4156 221DOPC N21258 3.405 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0.0008 0.2315 -0.3206 298DOPC H5X31982 11.574 3.515 5.300 1.1224 0.8065 1.6830 298DOPC H5Y31983 11.475 3.609 5.198 1.4253 0.8197 -1.7296 298DOPC C3631984 11.501 3.691 5.411 -0.4456 -0.2363 0.1322 298DOPC H6X31985 11.419 3.626 5.448 0.3043 -2.4751 -1.8732 298DOPC H6Y31986 11.593 3.682 5.472 0.1634 1.5035 -0.4871 298DOPC C3731987 11.448 3.828 5.377 0.1424 -0.1428 0.0644 298DOPC H7X31988 11.520 3.906 5.345 0.0872 -0.1163 0.0045 298DOPC H7Y31989 11.368 3.826 5.299 -0.0639 2.8246 0.1038 298DOPC C3831990 11.369 3.887 5.498 0.2391 0.4487 0.1658 298DOPC H8X31991 11.319 3.802 5.550 -2.3019 1.3033 -0.7145 298DOPC H8Y31992 11.292 3.954 5.453 -1.8784 0.6574 3.6467 298DOPC C3931993 11.448 3.963 5.603 -0.3286 -0.1887 0.5685 298DOPC H9X31994 11.479 4.063 5.570 0.3514 -1.3437 -2.7428 298DOPC C31031995 11.495 3.917 5.716 -0.0087 0.6023 0.3529 298DOPC H10X31996 11.564 3.980 5.773 1.7407 -0.2309 -0.7591 298DOPC C31131997 11.476 3.777 5.772 0.1075 -0.0376 0.3134 298DOPC H11X31998 11.549 3.708 5.725 1.3420 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327DOPC H11X36000 6.499 2.534 5.462 2.8685 -2.7496 -1.4153 327DOPC H11Y36001 6.477 2.599 5.304 -1.7540 -1.1346 1.7612 327DOPC C31236002 6.547 2.741 5.450 0.7012 0.1518 0.4400 327DOPC H12X36003 6.443 2.757 5.485 -0.0213 -3.2257 0.2186 327DOPC H12Y36004 6.582 2.811 5.372 0.3591 1.1964 1.2021 327DOPC C31336005 6.640 2.761 5.572 1.0458 -0.3227 0.5958 327DOPC H13X36006 6.620 2.686 5.651 -0.3667 0.7232 1.2668 327DOPC H13Y36007 6.744 2.753 5.532 1.2186 2.4034 0.2901 327DOPC C31436008 6.636 2.906 5.619 0.6397 0.9831 0.1972 327DOPC H14X36009 6.535 2.945 5.592 -0.5281 -1.2543 1.0181 327DOPC H14Y36010 6.642 2.911 5.730 -0.3419 -0.5839 0.3514 327DOPC C31536011 6.759 2.986 5.570 0.9204 0.3073 -0.0257 327DOPC H15X36012 6.767 2.983 5.460 2.0153 1.3981 -0.0019 327DOPC H15Y36013 6.844 2.928 5.611 1.1188 0.1583 -0.6412 327DOPC C31636014 6.752 3.134 5.615 0.4136 0.6176 0.3208 327DOPC H16X36015 6.646 3.166 5.611 -0.1121 -1.0689 -0.4178 327DOPC H16Y36016 6.795 3.155 5.715 1.6458 1.3110 -0.3372 327DOPC 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7.722 6.256 -0.5782 -0.6354 0.2508 332DOPC H14S36653 3.597 7.645 6.137 -2.5341 -1.4954 -1.0715 332DOPC C21536654 3.631 7.598 6.344 0.0481 -0.0072 -0.0627 332DOPC H15R36655 3.693 7.516 6.301 1.4454 0.5947 0.7267 332DOPC H15S36656 3.577 7.559 6.432 1.6745 -0.2854 0.8614 332DOPC C21636657 3.734 7.712 6.369 0.3806 -0.2525 0.8181 332DOPC H16R36658 3.688 7.803 6.414 0.7365 0.1501 0.3656 332DOPC H16S36659 3.778 7.756 6.277 0.9165 -2.9701 -0.3161 332DOPC C21736660 3.838 7.675 6.475 -0.1862 -0.1316 -0.1196 332DOPC H17R36661 3.911 7.758 6.484 -0.1215 -0.1236 -0.6969 332DOPC H17S36662 3.894 7.598 6.417 -0.6408 -2.0960 1.8958 332DOPC C21836663 3.790 7.621 6.614 0.4668 0.0930 1.1452 332DOPC H18R36664 3.693 7.670 6.638 0.7532 0.7709 0.9285 332DOPC H18S36665 3.848 7.652 6.704 2.3129 -1.1553 0.4204 332DOPC H18T36666 3.781 7.510 6.618 0.0011 0.1120 0.6436 332DOPC C3336667 2.859 7.418 5.336 -1.1606 -0.3477 0.2731 332DOPC H3X36668 2.952 7.364 5.308 1.0143 2.4289 1.6143 332DOPC H3Y36669 2.770 7.352 5.332 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332DOPC C31036687 2.835 7.241 6.178 -0.2900 -0.2135 0.1817 332DOPC H10X36688 2.831 7.153 6.245 -0.6179 0.5152 1.1489 332DOPC C31136689 2.921 7.353 6.230 -0.1898 -0.1149 0.8243 332DOPC H11X36690 2.853 7.436 6.256 2.4328 1.6723 2.4435 332DOPC H11Y36691 2.994 7.392 6.156 1.1466 2.1067 3.1697 332DOPC C31236692 3.001 7.322 6.359 0.0452 0.1684 -0.2615 332DOPC H12X36693 3.082 7.247 6.343 0.3296 -0.1447 2.2331 332DOPC H12Y36694 2.937 7.284 6.442 -1.8444 0.8951 -1.3326 332DOPC C31336695 3.073 7.442 6.424 -0.7537 0.5962 -0.2206 332DOPC H13X36696 3.137 7.415 6.511 0.2622 -0.2975 -1.2186 332DOPC H13Y36697 3.149 7.468 6.348 0.6372 0.2572 1.0076 332DOPC C31436698 2.991 7.570 6.453 -0.3897 -0.1515 -0.9525 332DOPC H14X36699 2.893 7.572 6.401 -1.8643 -0.5657 1.6118 332DOPC H14Y36700 2.965 7.560 6.561 -0.2977 -2.1793 -1.0731 332DOPC C31536701 3.064 7.688 6.421 0.1448 -0.5412 0.3298 332DOPC H15X36702 3.010 7.785 6.414 0.0133 -0.6618 -0.3881 332DOPC H15Y36703 3.126 7.665 6.331 2.1047 -1.2361 1.7791 332DOPC C31636704 3.171 7.726 6.524 -0.2112 0.6559 0.4414 332DOPC H16X36705 3.116 7.711 6.619 -4.7662 1.1853 -1.7944 332DOPC H16Y36706 3.252 7.651 6.529 -1.1891 -0.3419 1.9545 332DOPC C31736707 3.241 7.867 6.514 -0.4080 -0.1892 0.0153 332DOPC H17X36708 3.279 7.879 6.411 2.0976 -1.3274 0.7182 332DOPC H17Y36709 3.162 7.941 6.540 -1.5192 -0.6944 -1.7958 332DOPC C31836710 3.353 7.870 6.615 0.0828 -0.4146 -0.4314 332DOPC H18X36711 3.433 7.798 6.586 -0.2152 -0.0901 -2.1606 332DOPC H18Y36712 3.391 7.974 6.624 0.5829 -0.6065 -0.2670 332DOPC H18Z36713 3.312 7.832 6.711 1.0972 -1.6103 -0.4383 333DOPC N36714 7.963 7.740 4.302 0.0331 -0.2630 -0.1118 333DOPC C1236715 8.039 7.625 4.230 -0.6156 -0.1447 0.0713 333DOPC H12A36716 8.042 7.643 4.124 3.1862 0.2666 0.1258 333DOPC H12B36717 7.983 7.534 4.247 1.2327 -1.3191 0.0965 333DOPC C1336718 7.953 7.716 4.450 -0.1408 -0.0182 0.1871 333DOPC H13A36719 7.927 7.813 4.488 0.7256 1.3296 -2.4530 333DOPC H13B36720 7.887 7.633 4.471 0.2309 0.1169 2.0949 333DOPC 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5.631 0.7374 0.6213 -0.1979 376DOPC C2642701 3.604 3.566 5.789 0.5308 0.5216 0.0052 376DOPC H6R42702 3.517 3.549 5.857 -0.7155 0.4375 -1.5662 376DOPC H6S42703 3.623 3.673 5.768 -0.8646 1.3690 2.5554 376DOPC C2742704 3.715 3.499 5.871 -0.1359 -0.5946 -0.2817 376DOPC H7R42705 3.733 3.550 5.968 1.4067 -1.1608 -0.2439 376DOPC H7S42706 3.808 3.498 5.811 -0.4214 -0.9452 -0.7220 376DOPC C2842707 3.694 3.347 5.908 -0.0118 0.0004 0.0133 376DOPC H8R42708 3.678 3.291 5.813 0.7014 1.2090 -0.8480 376DOPC H8S42709 3.601 3.344 5.968 -0.5640 -1.8935 -0.8277 376DOPC C2942710 3.801 3.288 5.994 -0.2753 0.1875 0.2645 376DOPC H9R42711 3.896 3.271 5.940 -0.2040 -2.2002 1.0250 376DOPC C21042712 3.797 3.268 6.127 0.4393 0.3104 -0.3139 376DOPC H10R42713 3.891 3.239 6.175 0.6261 1.4962 0.0656 376DOPC C21142714 3.689 3.320 6.217 0.0679 -0.1855 -0.4818 376DOPC H11R42715 3.609 3.372 6.161 1.3870 0.8825 -1.4405 376DOPC H11S42716 3.733 3.391 6.291 1.3872 -1.0742 -0.3666 376DOPC C21242717 3.627 3.202 6.293 0.5349 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431DOPC H5Y50337 4.262 5.584 5.688 0.6454 -1.4581 1.6519 431DOPC C3650338 4.078 5.504 5.754 0.1845 -0.2350 -0.5044 431DOPC H6X50339 3.984 5.454 5.724 0.5293 -0.8910 -0.5010 431DOPC H6Y50340 4.118 5.435 5.832 -0.5128 -0.4706 -0.3538 431DOPC C3750341 4.029 5.625 5.832 -0.2436 -0.0332 0.2982 431DOPC H7X50342 3.962 5.602 5.918 0.4594 0.1466 0.9060 431DOPC H7Y50343 4.115 5.683 5.872 -0.2851 -0.4968 1.0745 431DOPC C3850344 3.946 5.719 5.752 0.2848 -0.7227 -0.0321 431DOPC H8X50345 4.006 5.754 5.665 0.3580 -0.9975 -0.0930 431DOPC H8Y50346 3.931 5.807 5.819 -0.9617 -2.0504 1.5278 431DOPC C3950347 3.809 5.676 5.700 -0.5294 -0.2288 0.5722 431DOPC H9X50348 3.805 5.585 5.638 -2.1604 -0.1947 0.6070 431DOPC C31050349 3.696 5.744 5.720 0.3657 -0.0856 -0.1056 431DOPC H10X50350 3.604 5.705 5.673 -0.9138 1.9586 0.5302 431DOPC C31150351 3.683 5.884 5.784 -0.3158 0.1834 -0.1625 431DOPC H11X50352 3.584 5.931 5.769 -0.8814 -1.4326 -1.8187 431DOPC H11Y50353 3.763 5.950 5.745 -0.3230 0.5317 0.3940 431DOPC C31250354 3.698 5.871 5.945 -0.3788 0.2887 -0.2693 431DOPC H12X50355 3.798 5.826 5.967 -0.7849 -0.8115 -0.6079 431DOPC H12Y50356 3.620 5.808 5.993 -0.2917 1.3299 1.3144 431DOPC C31350357 3.690 6.008 6.014 -0.4239 -0.3714 0.0382 431DOPC H13X50358 3.783 6.063 5.991 0.0557 -1.2983 -0.2610 431DOPC H13Y50359 3.607 6.064 5.965 1.1405 1.3682 -0.7179 431DOPC C31450360 3.670 5.995 6.167 0.5959 -0.5261 -0.1065 431DOPC H14X50361 3.580 5.936 6.195 0.7876 -1.5431 -1.5681 431DOPC H14Y50362 3.763 5.955 6.212 1.7624 3.3132 1.3613 431DOPC C31550363 3.647 6.141 6.221 0.6451 0.9170 -0.5948 431DOPC H15X50364 3.538 6.164 6.219 0.6589 0.9722 -0.7595 431DOPC H15Y50365 3.709 6.217 6.168 2.0866 -0.3035 -0.6993 431DOPC C31650366 3.684 6.156 6.374 0.9470 0.1263 0.1215 431DOPC H16X50367 3.661 6.061 6.427 -0.7588 0.9480 0.9103 431DOPC H16Y50368 3.795 6.163 6.373 0.9354 0.6395 1.1559 431DOPC C31750369 3.635 6.285 6.439 0.8269 -0.4508 -0.3009 431DOPC H17X50370 3.645 6.368 6.366 -0.8044 0.9445 1.0018 431DOPC H17Y50371 3.527 6.265 6.454 1.1916 -2.1295 0.3424 431DOPC C31850372 3.693 6.317 6.578 0.5932 0.2324 -0.0866 431DOPC H18X50373 3.656 6.243 6.652 1.2744 -0.4526 -0.4169 431DOPC H18Y50374 3.804 6.319 6.578 0.6281 1.2941 -2.2204 431DOPC H18Z50375 3.666 6.420 6.611 -1.6101 -0.2790 -0.1183 432DOPC N50376 2.479 3.164 4.310 -0.2133 0.6993 0.7854 432DOPC C1250377 2.526 3.185 4.450 -0.5457 0.2491 0.3435 432DOPC H12A50378 2.447 3.162 4.520 -0.9993 4.7552 1.6433 432DOPC H12B50379 2.546 3.290 4.467 -1.3448 0.6122 -0.8618 432DOPC C1350380 2.361 3.243 4.288 0.4249 -0.4364 0.4229 432DOPC H13A50381 2.274 3.224 4.350 -0.8973 -0.3687 -1.3474 432DOPC H13B50382 2.369 3.350 4.306 -0.0641 -0.4306 0.6301 432DOPC H13C50383 2.330 3.231 4.186 -0.6574 -0.5746 0.7513 432DOPC C1450384 2.455 3.020 4.284 0.1046 0.6479 0.2345 432DOPC H14A50385 2.371 2.987 4.343 -0.4624 -0.1536 -0.9560 432DOPC H14B50386 2.433 3.004 4.179 -0.6024 0.2440 0.4398 432DOPC H14C50387 2.540 2.960 4.313 0.0185 0.8839 0.9758 432DOPC C1550388 2.589 3.207 4.212 -0.1168 -0.7027 -0.5694 432DOPC H15A50389 2.550 3.191 4.112 -0.8074 2.4791 -0.9284 432DOPC H15B50390 2.679 3.152 4.232 -0.3350 -0.6810 0.5408 432DOPC H15C50391 2.606 3.313 4.221 0.3698 -0.6409 -1.9872 432DOPC C1150392 2.656 3.104 4.506 0.7319 0.0679 -0.4659 432DOPC H11A50393 2.649 3.120 4.615 -1.9852 1.1585 -0.7039 432DOPC H11B50394 2.645 2.995 4.487 -0.0799 0.4133 -2.2630 432DOPC P50395 2.846 3.289 4.519 -0.0079 0.1955 0.1343 432DOPC O1350396 2.768 3.412 4.505 -0.2115 0.2105 -0.2524 432DOPC O1450397 2.980 3.300 4.458 0.5998 -0.0299 -0.1442 432DOPC O1250398 2.780 3.153 4.455 -0.1575 -0.0468 -0.0450 432DOPC O1150399 2.855 3.257 4.667 0.3437 -0.4313 0.5489 432DOPC C150400 2.941 3.169 4.726 0.3189 0.1545 0.1892 432DOPC HA50401 3.044 3.200 4.699 -1.2044 2.7240 -3.3592 432DOPC HB50402 2.922 3.063 4.698 -0.7388 0.0415 1.2224 432DOPC C250403 2.927 3.181 4.883 0.0062 -1.1085 0.0691 432DOPC HS50404 2.988 3.103 4.932 2.5430 -1.1112 -2.7857 432DOPC O2150405 2.783 3.172 4.910 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C2450423 2.645 3.102 5.231 0.7214 -0.3054 0.2636 432DOPC H4R50424 2.752 3.082 5.212 0.1719 -1.2409 -2.2170 432DOPC H4S50425 2.600 3.006 5.264 1.9337 -0.7960 0.5496 432DOPC C2550426 2.634 3.215 5.338 0.0240 -0.0327 0.4258 432DOPC H5R50427 2.532 3.254 5.356 0.9854 2.0363 1.7946 432DOPC H5S50428 2.695 3.299 5.298 -0.5356 0.2798 0.2276 432DOPC C2650429 2.688 3.167 5.476 0.6767 -0.0800 -0.1402 432DOPC H6R50430 2.791 3.125 5.466 0.4313 -1.1102 1.4205 432DOPC H6S50431 2.623 3.089 5.520 2.0796 -1.1382 0.1325 432DOPC C2750432 2.695 3.283 5.576 0.2801 -0.8254 -0.3006 432DOPC H7R50433 2.589 3.313 5.588 0.0955 -0.6867 -2.0511 432DOPC H7S50434 2.741 3.376 5.536 -2.9208 0.6906 -0.7689 432DOPC C2850435 2.772 3.238 5.701 -0.2426 -0.6238 -0.2757 432DOPC H8R50436 2.879 3.220 5.676 0.4648 2.3816 0.1857 432DOPC H8S50437 2.723 3.150 5.746 -0.7057 -0.7149 -0.9516 432DOPC C2950438 2.777 3.357 5.795 -0.3217 0.1211 0.3829 432DOPC H9R50439 2.794 3.454 5.746 2.4951 0.5243 1.9455 432DOPC C21050440 2.775 3.355 5.925 -0.0225 -0.0857 -0.1241 432DOPC H10R50441 2.785 3.453 5.975 0.8554 0.7987 -1.9182 432DOPC C21150442 2.755 3.234 6.018 -0.0021 0.3904 0.4438 432DOPC H11R50443 2.846 3.171 6.021 -0.4034 -0.1960 0.4757 432DOPC H11S50444 2.663 3.184 5.980 -0.2453 1.8050 -0.9492 432DOPC C21250445 2.742 3.279 6.168 -0.3093 -0.0765 0.8248 432DOPC H12R50446 2.732 3.177 6.212 1.1723 -1.0668 -1.0220 432DOPC H12S50447 2.653 3.344 6.184 -0.1571 -0.0294 1.5225 432DOPC C21350448 2.871 3.338 6.217 -0.2023 -0.1073 0.0605 432DOPC H13R50449 2.894 3.420 6.145 -1.6040 0.1703 -0.0909 432DOPC H13S50450 2.963 3.275 6.219 1.3166 1.9683 -0.3600 432DOPC C21450451 2.855 3.400 6.361 -0.0755 -0.4846 0.2425 432DOPC H14R50452 2.759 3.456 6.362 -0.0063 -0.3562 1.4403 432DOPC H14S50453 2.944 3.463 6.384 0.8663 -1.3386 -0.9455 432DOPC C21550454 2.852 3.301 6.476 -0.3313 0.1148 1.0501 432DOPC H15R50455 2.954 3.265 6.498 -0.6724 -0.3899 1.8748 432DOPC H15S50456 2.787 3.213 6.457 1.6382 -1.7527 2.5477 432DOPC C21650457 2.814 3.384 6.598 0.0904 -0.9501 -0.2046 432DOPC H16R50458 2.710 3.421 6.605 -0.6640 -2.9925 -0.1402 432DOPC H16S50459 2.889 3.466 6.612 0.3754 -0.9907 -1.3664 432DOPC C21750460 2.848 3.309 6.730 0.5887 -0.2825 -0.0931 432DOPC H17R50461 2.952 3.271 6.729 0.2533 -1.2397 -0.4591 432DOPC H17S50462 2.778 3.223 6.743 0.7310 -0.4008 -0.1031 432DOPC C21850463 2.839 3.403 6.847 0.2203 -0.1329 0.2031 432DOPC H18R50464 2.913 3.486 6.835 -0.2943 0.2675 -0.2639 432DOPC H18S50465 2.858 3.354 6.945 -2.4823 -0.0111 0.8788 432DOPC H18T50466 2.743 3.459 6.841 1.3111 1.6589 -2.0463 432DOPC C3350467 2.916 3.529 5.367 0.4444 -0.4953 0.0828 432DOPC H3X50468 2.815 3.488 5.389 0.0884 0.5266 0.4172 432DOPC H3Y50469 2.910 3.626 5.314 2.6891 0.4304 1.3802 432DOPC C3450470 2.976 3.555 5.504 0.3337 0.1820 0.0281 432DOPC H4X50471 3.082 3.588 5.493 0.2852 1.3279 2.3965 432DOPC H4Y50472 2.988 3.468 5.572 1.2537 1.2741 1.3185 432DOPC C3550473 2.913 3.672 5.581 0.8289 0.8730 0.4193 432DOPC H5X50474 2.802 3.659 5.586 1.1132 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432DOPC C31250492 2.963 4.002 6.300 0.2232 -0.4069 -0.2206 432DOPC H12X50493 2.917 3.953 6.388 3.9966 -0.6119 1.8605 432DOPC H12Y50494 2.876 4.036 6.240 1.4937 2.5474 -0.5925 432DOPC C31350495 3.039 4.131 6.344 0.7533 -0.2588 -0.2678 432DOPC H13X50496 3.115 4.101 6.419 -0.6393 -1.1358 0.8368 432DOPC H13Y50497 3.100 4.170 6.259 -0.4173 0.8712 -0.6085 432DOPC C31450498 2.957 4.255 6.396 -0.5842 0.5891 -0.2942 432DOPC H14X50499 2.899 4.293 6.309 -1.2708 -1.8163 -0.9836 432DOPC H14Y50500 2.873 4.224 6.462 -1.1697 0.3488 -1.1415 432DOPC C31550501 3.046 4.372 6.456 -0.4764 -0.4631 -0.6636 432DOPC H15X50502 3.066 4.437 6.368 -1.6943 -1.6991 -1.9226 432DOPC H15Y50503 3.143 4.341 6.501 -0.0683 2.4488 0.6799 432DOPC C31650504 2.984 4.449 6.572 0.4218 -0.6338 -0.0245 432DOPC H16X50505 2.932 4.376 6.637 -1.3638 0.1069 -0.5733 432DOPC H16Y50506 3.067 4.492 6.632 -0.6177 0.9657 0.3346 432DOPC C31750507 2.901 4.578 6.539 -0.0946 -0.1462 0.3516 432DOPC H17X50508 2.898 4.657 6.617 -2.3634 -0.5275 0.7260 432DOPC H17Y50509 2.940 4.614 6.441 -1.5902 0.5503 -0.0191 432DOPC C31850510 2.749 4.548 6.505 -0.2368 -0.6374 0.2085 432DOPC H18X50511 2.682 4.573 6.590 0.9271 0.6893 0.7835 432DOPC H18Y50512 2.715 4.612 6.421 2.0854 -0.1798 -0.4559 432DOPC H18Z50513 2.725 4.448 6.463 -3.0719 0.0531 -0.0219 433DOPC N50514 1.630 1.260 4.667 -0.8972 -0.0776 0.4434 433DOPC C1250515 1.555 1.334 4.774 -0.4172 0.4200 -0.0581 433DOPC H12A50516 1.569 1.440 4.760 -2.3687 0.3836 -3.5973 433DOPC H12B50517 1.599 1.318 4.871 -0.5364 0.1999 -0.0404 433DOPC C1350518 1.578 1.281 4.524 1.1566 -0.1421 -0.6535 433DOPC H13A50519 1.473 1.307 4.535 1.6020 1.5786 -0.2259 433DOPC H13B50520 1.625 1.360 4.468 0.8335 -0.6835 -1.7391 433DOPC H13C50521 1.596 1.200 4.455 -0.5470 -1.5041 0.4132 433DOPC C1450522 1.626 1.113 4.709 -0.3434 -0.0945 0.2664 433DOPC H14A50523 1.527 1.072 4.696 -1.9233 3.5870 -0.3456 433DOPC H14B50524 1.703 1.056 4.658 1.1553 0.1794 2.0765 433DOPC H14C50525 1.649 1.112 4.815 -0.0624 2.9834 0.3228 433DOPC C1550526 1.777 1.298 4.677 0.4989 0.7791 0.0508 433DOPC H15A50527 1.791 1.405 4.663 2.1080 0.5653 -0.1346 433DOPC H15B50528 1.839 1.243 4.608 -1.1968 -0.6694 -0.3891 433DOPC H15C50529 1.816 1.278 4.776 0.2022 1.6749 0.3629 433DOPC C1150530 1.400 1.313 4.764 -0.4046 0.4144 0.0920 433DOPC H11A50531 1.378 1.204 4.761 0.4671 0.2414 -1.7738 433DOPC H11B50532 1.346 1.351 4.853 0.1774 2.6690 -0.4661 433DOPC P50533 1.314 1.531 4.651 -0.1951 0.0178 -0.1999 433DOPC O1350534 1.202 1.559 4.553 -0.0184 -0.4208 0.1531 433DOPC O1450535 1.443 1.603 4.622 -0.3165 -0.4564 -0.3653 433DOPC O1250536 1.349 1.375 4.650 -0.2940 0.2236 0.5197 433DOPC O1150537 1.265 1.561 4.803 0.3936 -0.5124 0.4273 433DOPC C150538 1.126 1.569 4.832 -0.7070 0.3103 0.6210 433DOPC HA50539 1.074 1.485 4.781 -0.2166 2.0534 -3.0680 433DOPC HB50540 1.076 1.657 4.787 -0.7211 0.4162 0.8403 433DOPC C250541 1.093 1.563 4.986 0.1936 -0.2894 0.1575 433DOPC HS50542 0.988 1.594 5.000 0.2893 -0.5483 1.7356 433DOPC O2150543 1.195 1.650 5.050 0.4030 0.3744 0.3447 433DOPC C2150544 1.152 1.776 5.068 0.8033 0.3232 0.9861 433DOPC O2250545 1.044 1.811 5.021 -0.5919 -0.3261 0.4011 433DOPC C2250546 1.250 1.856 5.155 -0.4544 0.3960 0.2502 433DOPC H2R50547 1.349 1.867 5.107 -1.2364 0.9863 -1.3136 433DOPC H2S50548 1.272 1.790 5.242 -0.0159 -1.2103 -1.0251 433DOPC C350549 1.116 1.418 5.040 0.2562 -0.6306 -0.2091 433DOPC HX50550 1.218 1.404 4.998 1.1106 3.2486 0.1977 433DOPC HY50551 1.038 1.352 4.997 0.9186 -0.5613 -1.6023 433DOPC O3150552 1.111 1.416 5.184 -0.3977 0.0542 0.2242 433DOPC C3150553 1.228 1.392 5.239 -0.5996 0.2993 -0.1614 433DOPC O3250554 1.338 1.379 5.181 0.4402 0.6073 0.3019 433DOPC C3250555 1.202 1.378 5.388 0.1022 0.5370 -0.6901 433DOPC H2X50556 1.179 1.480 5.427 -3.7510 -0.0011 -1.0793 433DOPC H2Y50557 1.115 1.309 5.401 -0.4809 1.7058 2.6403 433DOPC C2350558 1.205 2.000 5.204 0.1645 0.5957 -0.3622 433DOPC H3R50559 1.112 1.993 5.264 0.0979 -0.9862 -0.5992 433DOPC H3S50560 1.188 2.062 5.114 0.3134 0.7196 -0.3052 433DOPC C2450561 1.308 2.076 5.296 0.0800 0.3667 0.3829 433DOPC H4R50562 1.410 2.087 5.254 -0.6319 3.5067 -0.7720 433DOPC H4S50563 1.337 2.010 5.382 2.7690 0.3726 -0.4257 433DOPC C2550564 1.254 2.200 5.363 0.1855 0.5865 -0.5706 433DOPC H5R50565 1.143 2.205 5.360 -0.1334 -3.3150 0.1923 433DOPC H5S50566 1.287 2.280 5.293 0.1426 0.4751 -0.7202 433DOPC C2650567 1.302 2.222 5.499 -0.0723 0.0413 -0.1396 433DOPC H6R50568 1.411 2.241 5.491 -0.1365 0.5652 0.1921 433DOPC H6S50569 1.310 2.130 5.560 0.6095 0.0804 -0.1661 433DOPC C2750570 1.221 2.333 5.568 0.6014 -0.1445 0.5518 433DOPC H7R50571 1.122 2.283 5.576 1.2043 -1.6177 -0.6923 433DOPC H7S50572 1.211 2.409 5.488 2.2088 0.3654 0.8024 433DOPC C2850573 1.274 2.390 5.701 -1.1193 -0.4931 0.0946 433DOPC H8R50574 1.215 2.483 5.715 1.7775 1.6853 -1.1542 433DOPC H8S50575 1.372 2.435 5.673 -0.8606 -0.8643 0.3975 433DOPC C2950576 1.293 2.313 5.830 -0.6864 -0.7106 -0.5068 433DOPC H9R50577 1.254 2.210 5.828 -2.5431 -0.0241 -0.7957 433DOPC C21050578 1.336 2.361 5.947 -0.6204 -0.3265 -0.4579 433DOPC H10R50579 1.334 2.298 6.037 -2.6524 -0.5302 -0.5860 433DOPC C21150580 1.376 2.503 5.971 -1.1094 0.2790 0.0351 433DOPC H11R50581 1.409 2.550 5.876 0.7594 -1.2652 -0.1423 433DOPC H11S50582 1.468 2.513 6.032 -1.1739 1.4061 -0.0285 433DOPC C21250583 1.266 2.598 6.023 -0.0266 -0.2850 -0.0000 433DOPC H12R50584 1.181 2.617 5.954 -0.0878 0.9065 0.3872 433DOPC H12S50585 1.311 2.698 6.040 0.8104 -0.7334 0.4497 433DOPC C21350586 1.212 2.543 6.151 -0.6273 0.1153 0.0614 433DOPC H13R50587 1.304 2.523 6.209 -0.7477 -0.0664 0.1906 433DOPC H13S50588 1.146 2.455 6.132 -0.7207 0.4891 -1.5482 433DOPC C21450589 1.140 2.645 6.240 0.3774 -0.2809 0.1065 433DOPC H14R50590 1.054 2.682 6.179 0.4088 -0.5841 -0.1257 433DOPC H14S50591 1.194 2.738 6.269 0.1321 -0.7457 2.1254 433DOPC C21550592 1.083 2.585 6.376 -0.0470 -0.6586 0.1239 433DOPC H15R50593 1.179 2.564 6.429 1.2988 2.1757 -0.9550 433DOPC H15S50594 1.030 2.491 6.353 -0.5147 -0.1090 -1.0979 433DOPC C21650595 1.006 2.682 6.465 -0.4417 -0.3717 0.0618 433DOPC H16R50596 0.938 2.747 6.407 -0.2346 0.3811 0.6439 433DOPC H16S50597 1.070 2.754 6.521 -1.9519 0.1713 1.1701 433DOPC C21750598 0.929 2.605 6.575 0.4567 0.5537 -0.2728 433DOPC H17R50599 0.863 2.533 6.523 1.1524 -0.0229 -0.3688 433DOPC H17S50600 0.851 2.675 6.613 -0.4416 -1.0113 0.8407 433DOPC C21850601 1.008 2.538 6.679 -0.0558 -0.3068 0.9574 433DOPC H18R50602 0.956 2.484 6.762 0.3930 -0.3477 1.2144 433DOPC H18S50603 1.084 2.610 6.715 -1.9065 1.5850 1.2467 433DOPC H18T50604 1.062 2.456 6.627 0.3862 1.7819 -2.1130 433DOPC C3350605 1.331 1.320 5.461 0.2205 0.1242 -0.0626 433DOPC H3X50606 1.424 1.363 5.419 0.4888 0.0330 0.4405 433DOPC H3Y50607 1.337 1.213 5.433 -0.5144 -0.2345 1.0812 433DOPC C3450608 1.328 1.317 5.610 -0.3866 -0.6343 -0.0205 433DOPC H4X50609 1.231 1.269 5.631 -0.1037 -0.9104 0.6873 433DOPC H4Y50610 1.327 1.419 5.654 -0.7951 -1.1707 1.2340 433DOPC C3550611 1.430 1.226 5.677 -0.0338 0.2082 0.7978 433DOPC H5X50612 1.532 1.262 5.653 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433DOPC C31250630 1.593 0.836 6.169 -0.0154 -0.3167 0.1607 433DOPC H12X50631 1.616 0.747 6.107 1.6592 -0.9633 1.5972 433DOPC H12Y50632 1.492 0.880 6.173 -0.3602 -1.1508 1.3187 433DOPC C31350633 1.601 0.784 6.315 -0.4531 -0.2887 0.0822 433DOPC H13X50634 1.589 0.877 6.375 -0.1057 -0.0715 -0.1769 433DOPC H13Y50635 1.516 0.718 6.341 -0.3269 -0.3226 0.4093 433DOPC C31450636 1.735 0.719 6.358 0.0295 -0.4265 -0.8315 433DOPC H14X50637 1.774 0.642 6.288 1.6923 -0.8198 0.4601 433DOPC H14Y50638 1.812 0.800 6.356 0.9617 -1.2919 -0.9282 433DOPC C31550639 1.732 0.667 6.504 0.5018 -0.4877 -0.0160 433DOPC H15X50640 1.642 0.604 6.520 -0.5860 0.9123 -0.3648 433DOPC H15Y50641 1.719 0.754 6.573 -0.1869 -1.9880 1.8290 433DOPC C31650642 1.854 0.589 6.539 -0.5708 -0.0235 0.6157 433DOPC H16X50643 1.850 0.484 6.503 0.9835 0.5914 -1.5251 433DOPC H16Y50644 1.945 0.632 6.493 0.4253 0.5661 2.9642 433DOPC C31750645 1.879 0.591 6.690 0.4247 0.5299 -0.9712 433DOPC H17X50646 1.980 0.544 6.694 -0.2436 -1.1245 -2.3929 433DOPC H17Y50647 1.884 0.696 6.725 0.2670 -0.1302 1.1720 433DOPC C31850648 1.777 0.522 6.770 0.1513 0.0109 -0.3584 433DOPC H18X50649 1.813 0.510 6.875 0.5511 -1.6698 -0.6653 433DOPC H18Y50650 1.689 0.586 6.795 1.2344 1.5942 -0.4676 433DOPC H18Z50651 1.745 0.422 6.733 -0.1414 -0.5077 1.1948 434DOPC N50652 5.700 10.842 4.558 -0.4359 -0.3463 -0.3945 434DOPC C1250653 5.727 10.703 4.610 -0.4633 0.4826 -0.4538 434DOPC H12A50654 5.653 10.676 4.684 0.6654 -0.8476 0.2265 434DOPC H12B50655 5.824 10.708 4.658 0.1229 -0.6117 -1.4744 434DOPC C1350656 5.586 10.848 4.466 0.1092 -0.7251 -0.0399 434DOPC H13A50657 5.496 10.837 4.523 0.1287 -1.7696 -0.1914 434DOPC H13B50658 5.588 10.946 4.419 -1.2928 -1.2832 -1.3178 434DOPC H13C50659 5.586 10.773 4.389 -2.2498 0.4906 -1.3463 434DOPC C1450660 5.827 10.901 4.499 0.3604 -0.6506 0.3708 434DOPC H14A50661 5.794 10.977 4.430 0.4577 0.9790 2.0491 434DOPC H14B50662 5.900 10.929 4.573 -0.5703 0.3800 0.9295 434DOPC H14C50663 5.889 10.831 4.446 -0.2316 0.0632 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434DOPC O2150681 5.497 10.677 4.940 0.3137 -0.8363 0.0178 434DOPC C2150682 5.482 10.804 4.967 -0.3809 0.2379 0.0358 434DOPC O2250683 5.426 10.885 4.899 0.5144 -0.5373 -0.0327 434DOPC C2250684 5.535 10.810 5.112 -0.0105 0.1953 0.0054 434DOPC H2R50685 5.581 10.910 5.097 -0.5426 0.8482 2.3279 434DOPC H2S50686 5.612 10.732 5.132 -0.7547 -0.0759 2.0378 434DOPC C350687 5.260 10.612 4.932 -0.1824 -0.1921 -0.1895 434DOPC HX50688 5.183 10.565 4.868 -0.1467 1.2105 -1.3002 434DOPC HY50689 5.229 10.718 4.946 -0.4315 -0.4800 1.6645 434DOPC O3150690 5.286 10.543 5.058 0.6426 0.4248 -0.4213 434DOPC C3150691 5.190 10.547 5.149 0.2415 -0.4901 -0.0002 434DOPC O3250692 5.091 10.615 5.146 -0.8622 -0.0436 -0.0039 434DOPC C3250693 5.226 10.453 5.271 0.5525 -0.1430 0.2618 434DOPC H2X50694 5.275 10.360 5.235 0.8598 -0.0321 0.3856 434DOPC H2Y50695 5.293 10.513 5.337 -0.2439 1.0137 0.0508 434DOPC C2350696 5.420 10.821 5.213 0.1136 0.1468 0.7510 434DOPC H3R50697 5.366 10.724 5.217 -0.9024 0.7445 2.8222 434DOPC H3S50698 5.342 10.896 5.187 -0.3255 -0.0900 1.3626 434DOPC C2450699 5.475 10.825 5.354 0.5681 0.8266 0.5904 434DOPC H4R50700 5.556 10.901 5.360 2.8177 -1.2749 -1.1925 434DOPC H4S50701 5.526 10.726 5.364 2.8532 1.5812 -2.3158 434DOPC C2550702 5.363 10.842 5.457 0.5647 0.3440 -0.4214 434DOPC H5R50703 5.288 10.769 5.419 2.0091 -1.9834 0.9416 434DOPC H5S50704 5.319 10.944 5.446 -1.6535 -0.7380 -2.7263 434DOPC C2650705 5.379 10.808 5.605 0.0698 -0.2352 0.2133 434DOPC H6R50706 5.459 10.872 5.649 -0.5996 -0.0455 1.1805 434DOPC H6S50707 5.413 10.702 5.603 -0.9603 -0.6030 0.9210 434DOPC C2750708 5.260 10.825 5.698 0.4464 0.1136 0.5860 434DOPC H7R50709 5.162 10.787 5.663 0.1477 1.7851 -0.5173 434DOPC H7S50710 5.239 10.934 5.708 -0.6425 0.0573 -0.8842 434DOPC C2850711 5.263 10.769 5.842 -0.6732 0.3686 0.0996 434DOPC H8R50712 5.282 10.661 5.825 -1.2470 0.5277 -1.6976 434DOPC H8S50713 5.162 10.780 5.886 -0.9691 2.1694 -0.9422 434DOPC C2950714 5.371 10.847 5.916 0.1884 0.2126 0.0360 434DOPC H9R50715 5.470 10.824 5.873 -0.4677 -1.2330 -0.7662 434DOPC C21050716 5.348 10.936 6.012 -0.7832 -0.1531 -0.2674 434DOPC H10R50717 5.436 10.997 6.035 -0.0636 -0.0852 -2.8376 434DOPC C21150718 5.214 10.983 6.066 -0.1608 0.3335 -0.2307 434DOPC H11R50719 5.134 10.973 5.989 0.5034 0.3326 -0.9417 434DOPC H11S50720 5.216 11.090 6.094 -1.0797 -0.0392 1.3712 434DOPC C21250721 5.190 10.910 6.198 0.3870 -0.4232 -0.2768 434DOPC H12R50722 5.110 10.973 6.243 -0.1112 -0.3885 -1.1993 434DOPC H12S50723 5.273 10.922 6.270 -1.3483 -0.9354 1.9267 434DOPC C21350724 5.145 10.764 6.188 0.4983 0.3948 -0.7220 434DOPC H13R50725 5.221 10.712 6.126 2.2301 0.7422 1.0300 434DOPC H13S50726 5.052 10.766 6.127 0.1546 0.5945 -0.1969 434DOPC C21450727 5.129 10.702 6.333 -0.2233 0.8766 0.7155 434DOPC H14R50728 5.078 10.606 6.312 -0.3727 0.5399 2.5056 434DOPC H14S50729 5.056 10.763 6.391 -0.8134 -0.3813 1.3305 434DOPC C21550730 5.257 10.655 6.406 0.0189 0.1842 0.5300 434DOPC H15R50731 5.311 10.749 6.429 -0.4028 0.7192 -0.5706 434DOPC H15S50732 5.320 10.584 6.348 -1.2607 -1.6860 1.3353 434DOPC C21650733 5.213 10.588 6.536 0.0623 1.0497 0.1239 434DOPC H16R50734 5.154 10.499 6.506 0.7927 0.8633 -0.8056 434DOPC H16S50735 5.152 10.658 6.598 -2.2686 1.2496 -2.2331 434DOPC C21750736 5.331 10.547 6.621 0.2528 -0.3683 -0.4688 434DOPC H17R50737 5.420 10.529 6.557 1.7938 -0.3407 1.5626 434DOPC H17S50738 5.311 10.454 6.678 2.5700 -0.5990 0.0423 434DOPC C21850739 5.374 10.655 6.721 0.1642 0.1276 -0.1854 434DOPC H18R50740 5.375 10.760 6.684 2.3532 -0.1433 -1.0313 434DOPC H18S50741 5.477 10.622 6.744 -0.7545 -3.0579 -0.1376 434DOPC H18T50742 5.341 10.636 6.825 0.8224 3.3030 0.7088 434DOPC C3350743 5.111 10.425 5.372 0.2258 -0.3081 0.4660 434DOPC H3X50744 5.054 10.344 5.323 1.6872 -0.9656 -0.2125 434DOPC H3Y50745 5.034 10.504 5.387 -1.2464 -1.3541 -1.2720 434DOPC C3450746 5.170 10.377 5.506 1.0332 0.2850 -0.0718 434DOPC H4X50747 5.093 10.355 5.582 0.4291 -0.6562 -0.9376 434DOPC H4Y50748 5.250 10.444 5.545 1.8194 -1.4584 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-0.1294 0.0805 0.3081 443DOPC C3251935 6.634 0.943 5.453 0.9689 -0.0835 0.0028 443DOPC H2X51936 6.623 1.049 5.481 1.2099 0.2881 -1.2427 443DOPC H2Y51937 6.528 0.909 5.464 1.3279 -0.8828 1.1175 443DOPC C2351938 6.217 1.255 5.334 0.1790 -0.4788 0.2802 443DOPC H3R51939 6.227 1.366 5.339 2.1593 -0.6473 0.7643 443DOPC H3S51940 6.319 1.214 5.320 0.0632 -0.4154 -0.8588 443DOPC C2451941 6.158 1.204 5.461 -0.0063 -0.3350 -0.5441 443DOPC H4R51942 6.134 1.096 5.455 -1.4349 -0.0583 -0.1285 443DOPC H4S51943 6.060 1.250 5.485 -0.4260 -1.5942 0.2470 443DOPC C2551944 6.246 1.234 5.582 -0.3708 1.4726 -0.1956 443DOPC H5R51945 6.297 1.332 5.585 3.5597 -0.4049 0.7373 443DOPC H5S51946 6.333 1.165 5.574 -2.1317 -0.8026 -0.7815 443DOPC C2651947 6.169 1.225 5.715 -0.1875 1.0625 -0.1035 443DOPC H6R51948 6.135 1.121 5.734 1.1932 0.2655 -1.7469 443DOPC H6S51949 6.071 1.278 5.720 -2.9901 -3.5991 0.7784 443DOPC C2751950 6.263 1.282 5.825 -0.3790 0.5415 -0.1690 443DOPC H7R51951 6.285 1.390 5.809 -0.2031 0.6291 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443DOPC C21451969 6.038 1.811 6.320 0.9775 0.2207 -0.5977 443DOPC H14R51970 5.943 1.867 6.308 0.2540 -0.8147 0.1278 443DOPC H14S51971 6.115 1.852 6.251 1.0682 -0.9698 -1.2404 443DOPC C21551972 6.083 1.821 6.466 0.3099 0.5674 0.4811 443DOPC H15R51973 6.194 1.814 6.479 0.3694 -0.3247 -0.4126 443DOPC H15S51974 6.030 1.739 6.520 1.5403 1.4921 3.3342 443DOPC C21651975 6.048 1.959 6.522 0.4541 0.1655 0.2779 443DOPC H16R51976 5.947 1.984 6.483 0.5859 1.6523 0.8494 443DOPC H16S51977 6.126 2.037 6.510 1.7459 -0.5763 2.9030 443DOPC C21751978 6.043 1.953 6.681 -0.1600 0.6867 -0.3528 443DOPC H17R51979 6.140 1.908 6.710 -0.4051 -0.4021 -1.1843 443DOPC H17S51980 5.964 1.888 6.725 0.1157 1.3439 1.2167 443DOPC C21851981 6.043 2.092 6.732 0.1803 -0.6218 -0.1041 443DOPC H18R51982 5.942 2.135 6.746 -0.1208 -1.5429 0.7143 443DOPC H18S51983 6.101 2.163 6.669 -1.3050 -0.3260 -1.1992 443DOPC H18T51984 6.082 2.089 6.836 -0.1401 -2.5060 0.0084 443DOPC C3351985 6.721 0.854 5.533 -0.3017 -0.9181 -0.5714 443DOPC 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6.031 -0.4793 0.4900 -0.5845 443DOPC H9X52004 7.023 0.986 6.007 -0.0132 0.8002 -0.8512 443DOPC C31052005 7.182 0.919 6.125 0.6407 -0.0349 0.1737 443DOPC H10X52006 7.161 1.002 6.194 1.0903 -1.1498 1.7305 443DOPC C31152007 7.301 0.840 6.179 0.3406 -0.3467 0.2034 443DOPC H11X52008 7.384 0.913 6.176 -0.6949 0.8459 -0.5620 443DOPC H11Y52009 7.329 0.756 6.112 -1.6347 0.2585 -1.5000 443DOPC C31252010 7.270 0.757 6.310 0.5341 -0.0867 -0.7517 443DOPC H12X52011 7.180 0.693 6.302 -0.1858 0.0817 3.4832 443DOPC H12Y52012 7.241 0.832 6.387 -1.8500 0.6168 -2.2285 443DOPC C31352013 7.397 0.691 6.364 0.1040 0.3079 -0.2048 443DOPC H13X52014 7.412 0.591 6.319 -0.2538 0.2654 -0.2250 443DOPC H13Y52015 7.484 0.756 6.339 1.1570 -1.1654 -0.5262 443DOPC C31452016 7.394 0.665 6.523 0.6015 -0.2122 0.4573 443DOPC H14X52017 7.388 0.766 6.570 2.4509 -0.0365 0.3685 443DOPC H14Y52018 7.303 0.608 6.553 2.0208 -1.8020 1.9905 443DOPC C31552019 7.513 0.595 6.576 0.6319 0.1551 -0.1189 443DOPC H15X52020 7.521 0.491 6.537 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2.231 6.266 0.0374 0.1115 -0.1740 452DOPC H11X53250 10.952 2.240 6.281 -0.1736 -0.5247 2.0894 452DOPC H11Y53251 10.815 2.126 6.242 -2.7252 0.9812 -1.1905 452DOPC C31253252 10.778 2.259 6.406 -0.3975 0.5834 -0.0730 452DOPC H12X53253 10.773 2.370 6.413 0.2314 0.6956 -1.0776 452DOPC H12Y53254 10.848 2.230 6.488 -0.5674 2.1699 0.6642 452DOPC C31353255 10.636 2.203 6.432 -0.1141 0.3210 0.4172 452DOPC H13X53256 10.571 2.266 6.368 1.5397 1.3624 -0.2952 452DOPC H13Y53257 10.627 2.095 6.404 -1.7147 -0.0204 2.0597 452DOPC C31453258 10.600 2.205 6.577 -0.9554 -0.3786 0.0088 452DOPC H14X53259 10.505 2.151 6.596 -2.0388 1.5536 0.2623 452DOPC H14Y53260 10.675 2.147 6.636 0.4638 1.3748 0.0001 452DOPC C31553261 10.598 2.346 6.636 -0.9981 -0.4691 0.6882 452DOPC H15X53262 10.688 2.394 6.594 -1.8094 -0.3148 -0.9674 452DOPC H15Y53263 10.609 2.354 6.747 1.2705 1.1368 0.4055 452DOPC C31653264 10.481 2.435 6.596 -0.6621 -0.0907 -0.3315 452DOPC H16X53265 10.486 2.466 6.489 -2.7008 1.2345 -0.1085 452DOPC 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H4X53369 9.356 7.868 4.880 -1.9873 -0.3590 -0.5085 453DOPC H4Y53370 9.290 7.965 4.747 -0.4484 1.4631 0.7656 453DOPC C3553371 9.275 8.067 4.938 -0.7681 0.6191 0.6279 453DOPC H5X53372 9.228 8.143 4.872 -5.6994 -0.5656 2.3131 453DOPC H5Y53373 9.345 8.108 5.014 -0.9332 0.5734 0.8045 453DOPC C3653374 9.161 8.003 5.014 0.3000 -0.0864 0.6119 453DOPC H6X53375 9.093 7.957 4.939 -0.3874 -0.3511 1.3805 453DOPC H6Y53376 9.203 7.923 5.079 1.5919 0.0678 0.0041 453DOPC C3753377 9.077 8.107 5.090 -0.2665 0.1487 -0.2498 453DOPC H7X53378 9.145 8.173 5.149 -0.8406 0.9326 -0.4445 453DOPC H7Y53379 9.019 8.167 5.017 1.3783 1.3398 -0.6441 453DOPC C3853380 8.975 8.041 5.182 -0.6828 0.2025 0.3693 453DOPC H8X53381 9.035 7.967 5.240 -0.1685 1.7759 1.9623 453DOPC H8Y53382 8.915 7.981 5.110 1.0338 -0.4341 -0.5955 453DOPC C3953383 8.887 8.126 5.272 0.3829 0.0303 0.0930 453DOPC H9X53384 8.785 8.118 5.231 0.4943 -1.8521 0.0698 453DOPC C31053385 8.907 8.184 5.393 -0.0765 0.0927 0.2131 453DOPC H10X53386 8.837 8.258 5.432 0.7898 0.6084 0.8282 453DOPC C31153387 9.037 8.184 5.469 0.1066 0.1616 -1.0374 453DOPC H11X53388 9.052 8.294 5.473 1.1187 0.0306 -1.0443 453DOPC H11Y53389 9.123 8.129 5.427 -0.4596 -2.1817 0.6490 453DOPC C31253390 9.012 8.136 5.610 0.3251 0.2376 0.1443 453DOPC H12X53391 8.995 8.027 5.600 0.6591 0.1169 0.8314 453DOPC H12Y53392 8.923 8.187 5.653 0.4813 0.6758 -0.0383 453DOPC C31353393 9.131 8.170 5.704 -0.1799 0.0789 -0.5295 453DOPC H13X53394 9.230 8.137 5.666 0.7948 0.2107 1.7608 453DOPC H13Y53395 9.132 8.278 5.727 -0.7388 -0.2980 1.4309 453DOPC C31453396 9.113 8.094 5.840 0.2525 -0.9240 -0.4270 453DOPC H14X53397 9.020 8.139 5.882 -0.6725 -0.6749 -2.6275 453DOPC H14Y53398 9.101 7.985 5.823 0.2207 -1.1462 0.9212 453DOPC C31553399 9.232 8.111 5.933 -0.4606 0.0632 -0.7021 453DOPC H15X53400 9.261 8.216 5.955 -1.1477 0.1515 -0.1444 453DOPC H15Y53401 9.314 8.063 5.876 2.1013 0.1830 2.5562 453DOPC C31653402 9.223 8.033 6.071 0.5511 -0.8222 -0.0376 453DOPC H16X53403 9.127 8.055 6.121 -0.3005 -0.6041 -1.7193 453DOPC H16Y53404 9.216 7.928 6.035 0.5386 -0.6339 -0.5814 453DOPC C31753405 9.343 8.039 6.174 -0.4357 -0.3133 -0.2561 453DOPC H17X53406 9.434 8.023 6.112 -0.5027 0.6898 -0.6371 453DOPC H17Y53407 9.343 8.148 6.197 -0.9495 -0.5855 1.0808 453DOPC C31853408 9.338 7.955 6.309 0.4431 0.6502 0.1507 453DOPC H18X53409 9.439 7.961 6.355 0.1534 -0.4115 0.9783 453DOPC H18Y53410 9.252 7.963 6.379 -0.0482 0.1976 -0.3800 453DOPC H18Z53411 9.316 7.852 6.272 0.9112 -0.6127 3.0982 454DOPC N53412 0.158 2.242 4.348 -0.4619 0.3236 -0.2309 454DOPC C1253413 0.097 2.362 4.416 -0.8498 -0.1627 0.0212 454DOPC H12A53414 0.087 2.349 4.522 -0.1243 2.4651 0.4913 454DOPC H12B53415 -0.006 2.366 4.384 -0.9408 -1.1791 0.1598 454DOPC C1353416 0.085 2.123 4.417 -0.1042 0.0915 0.0876 454DOPC H13A53417 0.072 2.144 4.522 -3.0830 -1.3757 0.1182 454DOPC H13B53418 -0.007 2.097 4.366 -0.3874 0.6254 0.3089 454DOPC H13C53419 0.145 2.034 4.412 1.7215 1.2645 0.1594 454DOPC C1453420 0.304 2.237 4.371 -0.1187 1.1749 0.0343 454DOPC H14A53421 0.329 2.216 4.474 0.3880 -1.6683 -0.5965 454DOPC H14B53422 0.347 2.151 4.321 -1.5552 -0.6244 1.7230 454DOPC H14C53423 0.360 2.323 4.338 0.1267 0.7024 -0.8195 454DOPC C1553424 0.137 2.236 4.202 -0.5023 -0.0332 -0.2798 454DOPC H15A53425 0.178 2.316 4.143 -0.0359 -0.7593 -0.9616 454DOPC H15B53426 0.032 2.229 4.178 -0.7125 -3.5632 1.1014 454DOPC H15C53427 0.176 2.141 4.168 3.1124 1.9227 -2.2018 454DOPC C1153428 0.161 2.506 4.406 0.1203 0.9048 0.3951 454DOPC H11A53429 0.109 2.573 4.478 -2.2143 1.1760 -1.4183 454DOPC H11B53430 0.263 2.484 4.444 -0.0090 1.1364 0.8910 454DOPC P53431 0.032 2.584 4.189 0.1426 0.5057 0.2884 454DOPC O1353432 11.720 2.535 4.262 -0.5926 -0.2357 0.6100 454DOPC O1453433 0.044 2.531 4.047 0.4396 0.1416 -0.4168 454DOPC O1253434 0.165 2.557 4.269 0.8380 0.0929 -0.7888 454DOPC O1153435 0.022 2.741 4.179 -0.0983 -0.2244 0.7289 454DOPC C153436 0.125 2.831 4.234 0.6486 0.3175 0.1673 454DOPC HA53437 0.135 2.910 4.156 -0.0803 -0.9511 -1.2810 454DOPC HB53438 0.227 2.787 4.246 0.5810 0.4339 1.2602 454DOPC C253439 0.078 2.904 4.364 0.6135 0.5962 -0.6161 454DOPC HS53440 0.166 2.967 4.390 0.4500 1.3622 -1.8486 454DOPC O2153441 0.038 2.802 4.458 0.1072 -0.0444 -0.3229 454DOPC C2153442 0.053 2.836 4.585 0.3752 0.0394 -0.1970 454DOPC O2253443 0.132 2.921 4.624 0.1235 -0.6234 -0.6167 454DOPC C2253444 11.781 2.743 4.676 0.0437 -0.0181 0.2923 454DOPC H2R53445 11.859 2.667 4.699 2.2510 1.6099 -1.2965 454DOPC H2S53446 11.688 2.710 4.626 -0.7005 0.8388 1.0781 454DOPC C353447 11.764 2.999 4.342 -1.3858 0.1961 0.7406 454DOPC HX53448 11.670 2.943 4.321 -0.3978 -1.5745 0.8492 454DOPC HY53449 11.790 3.051 4.247 0.1852 0.8447 1.4988 454DOPC O3153450 11.746 3.084 4.458 0.3440 0.4079 0.5871 454DOPC C3153451 11.754 3.211 4.444 0.2674 0.0066 0.1750 454DOPC O3253452 11.797 3.272 4.348 0.0695 -0.4855 0.3381 454DOPC C3253453 11.690 3.284 4.559 -0.5048 0.3463 -0.0547 454DOPC H2X53454 11.748 3.378 4.569 1.8985 -1.1500 0.7531 454DOPC H2Y53455 11.581 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11.656 3.261 4.819 -0.4458 -0.2731 0.0494 454DOPC H4X53507 11.547 3.241 4.820 -0.6221 0.5191 2.0841 454DOPC H4Y53508 11.657 3.372 4.826 -0.5475 -0.3081 0.6583 454DOPC C3553509 11.708 3.204 4.955 -0.0137 -0.4295 0.2401 454DOPC H5X53510 11.794 3.257 5.002 0.1818 -1.2707 0.8625 454DOPC H5Y53511 11.728 3.095 4.948 1.2319 -0.3449 1.8699 454DOPC C3653512 11.608 3.210 5.070 -0.1180 0.2330 0.1107 454DOPC H6X53513 11.583 3.314 5.099 -0.6508 0.3641 -0.7876 454DOPC H6Y53514 11.515 3.151 5.053 -1.2006 1.4324 1.4917 454DOPC C3753515 11.671 3.152 5.204 0.2571 -0.6142 0.3651 454DOPC H7X53516 11.708 3.051 5.177 -1.6851 -0.9521 -1.2343 454DOPC H7Y53517 11.762 3.215 5.218 -0.5708 0.2205 2.3412 454DOPC C3853518 11.581 3.142 5.321 0.2971 -0.6300 0.0465 454DOPC H8X53519 11.502 3.069 5.297 -0.5959 0.0639 0.7806 454DOPC H8Y53520 11.522 3.235 5.339 1.3531 0.0396 0.1625 454DOPC C3953521 11.662 3.112 5.445 0.5018 0.0497 0.3188 454DOPC H9X53522 11.645 3.008 5.477 0.8499 0.2856 1.2843 454DOPC C31053523 11.734 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6.878 4.816 0.2512 0.4888 -0.3114 470DOPC H4X55715 9.478 6.814 4.853 0.4464 -0.5340 -2.3921 470DOPC H4Y55716 9.304 6.828 4.857 -0.7212 2.1976 -0.2598 470DOPC C3555717 9.395 7.017 4.875 -0.6617 -0.0692 0.1545 470DOPC H5X55718 9.289 7.046 4.862 -0.6299 -0.4310 -0.9839 470DOPC H5Y55719 9.455 7.076 4.802 0.9956 -1.3606 0.4072 470DOPC C3655720 9.441 7.029 5.023 0.4012 -0.6773 -0.1618 470DOPC H6X55721 9.405 7.127 5.062 0.8879 0.0390 -1.4236 470DOPC H6Y55722 9.398 6.946 5.083 -1.8463 0.1481 -0.5438 470DOPC C3755723 9.595 7.025 5.031 -0.8381 -0.2547 -0.0893 470DOPC H7X55724 9.640 6.928 5.000 -0.7620 -0.5382 0.8858 470DOPC H7Y55725 9.626 7.108 4.964 1.4448 0.4938 1.7571 470DOPC C3855726 9.638 7.062 5.173 -0.8032 -0.1385 -0.3843 470DOPC H8X55727 9.602 7.165 5.193 1.0790 0.5053 -0.1029 470DOPC H8Y55728 9.749 7.077 5.170 -0.7413 -0.7090 -1.7829 470DOPC C3955729 9.588 6.979 5.286 -0.2394 0.2734 0.4454 470DOPC H9X55730 9.478 6.973 5.296 -0.3465 -0.3956 -0.8785 470DOPC C31055731 9.657 6.912 5.380 0.1227 0.6428 0.7377 470DOPC H10X55732 9.591 6.847 5.439 -0.6331 -0.6735 -1.4199 470DOPC C31155733 9.802 6.910 5.419 -0.4463 -0.8189 0.5563 470DOPC H11X55734 9.868 6.886 5.333 -0.3943 -1.2802 0.7232 470DOPC H11Y55735 9.818 6.834 5.499 -2.7331 -0.4508 1.4438 470DOPC C31255736 9.838 7.050 5.474 -1.1339 0.5379 0.6337 470DOPC H12X55737 9.788 7.056 5.573 2.7187 -0.2723 2.8312 470DOPC H12Y55738 9.799 7.135 5.414 1.8265 0.4903 -1.6090 470DOPC C31355739 9.987 7.067 5.494 0.7877 0.2142 0.0245 470DOPC H13X55740 10.039 7.041 5.400 0.3014 0.1174 -0.2229 470DOPC H13Y55741 10.000 7.175 5.517 -0.2606 0.1037 1.2256 470DOPC C31455742 10.053 6.982 5.604 0.2731 0.1368 0.6969 470DOPC H14X55743 10.048 6.886 5.549 0.7643 0.3099 0.3457 470DOPC H14Y55744 10.160 7.010 5.599 0.5424 -1.0165 -0.5739 470DOPC C31555745 9.992 6.992 5.739 -0.9460 0.2995 -0.3054 470DOPC H15X55746 9.887 6.955 5.733 -0.2198 -2.2243 1.1862 470DOPC H15Y55747 9.995 7.097 5.775 2.4848 -0.3036 1.6051 470DOPC C31655748 10.065 6.915 5.855 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4.310 2.5476 -1.5914 -0.2713 471DOPC C1455766 10.723 10.798 4.515 0.1031 -0.4940 0.3730 471DOPC H14A55767 10.701 10.849 4.422 -0.1366 -3.6256 -1.4399 471DOPC H14B55768 10.695 10.862 4.598 0.3868 0.3943 -0.2067 471DOPC H14C55769 10.830 10.788 4.520 0.3997 0.5936 -2.3438 471DOPC C1555770 10.508 10.688 4.491 0.1341 0.5026 -0.3503 471DOPC H15A55771 10.456 10.594 4.489 0.7596 0.1169 0.8495 471DOPC H15B55772 10.484 10.746 4.403 1.3285 -0.9216 -1.6599 471DOPC H15C55773 10.469 10.741 4.577 0.8691 1.2513 -0.4645 471DOPC C1155774 10.578 10.472 4.672 0.4051 -0.3008 0.1256 471DOPC H11A55775 10.617 10.421 4.763 -0.3021 0.9399 1.1533 471DOPC H11B55776 10.475 10.507 4.697 1.4614 2.0771 1.5875 471DOPC P55777 10.447 10.290 4.541 -0.0960 -0.0932 0.0177 471DOPC O1355778 10.470 10.196 4.427 0.2054 -0.1443 0.6091 471DOPC O1455779 10.326 10.369 4.526 0.3843 -0.2003 -0.3749 471DOPC O1255780 10.581 10.378 4.567 -0.1624 -0.2779 -0.1533 471DOPC O1155781 10.443 10.216 4.672 0.4476 0.2246 0.5465 471DOPC C155782 10.560 10.146 4.720 -0.6372 1.0934 -0.8597 471DOPC HA55783 10.655 10.199 4.695 -0.6946 0.8673 -1.5787 471DOPC HB55784 10.560 10.045 4.673 -0.3571 0.1743 1.0122 471DOPC C255785 10.551 10.121 4.873 0.6570 -0.0449 -0.1103 471DOPC HS55786 10.455 10.070 4.895 0.2305 0.3346 -1.0725 471DOPC O2155787 10.562 10.250 4.934 -0.3353 0.0706 0.3502 471DOPC C2155788 10.510 10.240 5.058 -0.4598 -0.2647 -0.3864 471DOPC O2255789 10.460 10.141 5.111 0.4452 0.0384 -0.5556 471DOPC C2255790 10.546 10.372 5.125 0.0039 -0.1181 -0.4395 471DOPC H2R55791 10.501 10.449 5.059 2.7981 2.0148 -0.0075 471DOPC H2S55792 10.656 10.383 5.121 -0.1610 2.5844 0.5558 471DOPC C355793 10.660 10.019 4.927 -0.5235 0.2022 -0.2551 471DOPC HX55794 10.675 10.019 5.037 -0.1263 0.3155 -0.3072 471DOPC HY55795 10.759 10.048 4.884 -0.8565 0.6050 -0.7591 471DOPC O3155796 10.633 9.883 4.885 0.0588 0.0897 -0.1556 471DOPC C3155797 10.740 9.802 4.912 -0.5292 0.0616 -0.3606 471DOPC O3255798 10.841 9.829 4.974 -0.1789 -0.0048 -0.5401 471DOPC C3255799 10.714 9.662 4.857 -0.9926 0.3419 0.4259 471DOPC H2X55800 10.674 9.611 4.948 1.9154 2.9725 3.4660 471DOPC H2Y55801 10.642 9.670 4.773 0.2483 0.0273 -0.6913 471DOPC C2355802 10.489 10.387 5.264 -0.6189 0.2305 -0.0945 471DOPC H3R55803 10.517 10.485 5.306 2.3773 -0.2514 -0.7690 471DOPC H3S55804 10.526 10.312 5.336 -0.8632 -0.4399 -0.6465 471DOPC C2455805 10.333 10.392 5.260 0.0623 -0.5966 0.1991 471DOPC H4R55806 10.290 10.289 5.256 0.3281 -0.7495 1.1113 471DOPC H4S55807 10.308 10.436 5.161 1.6253 0.6219 0.3017 471DOPC C2555808 10.264 10.469 5.370 0.1258 -0.2382 0.2168 471DOPC H5R55809 10.156 10.494 5.359 0.0938 0.1759 1.3368 471DOPC H5S55810 10.301 10.574 5.367 -0.9081 0.1300 -2.6257 471DOPC C2655811 10.288 10.418 5.509 0.2000 0.1738 -0.3819 471DOPC H6R55812 10.389 10.400 5.551 0.6095 1.0303 -0.9753 471DOPC H6S55813 10.246 10.315 5.504 -0.4479 0.4981 -1.9535 471DOPC C2755814 10.197 10.487 5.611 0.0145 -0.0996 -0.6715 471DOPC H7R55815 10.091 10.467 5.588 0.0204 0.7196 -1.4812 471DOPC H7S55816 10.214 10.597 5.615 -4.0995 0.6391 1.7128 471DOPC C2855817 10.237 10.441 5.755 0.8329 0.2890 -0.3043 471DOPC H8R55818 10.164 10.491 5.822 -1.7905 -1.3340 -1.7690 471DOPC H8S55819 10.338 10.480 5.779 1.6718 -1.0512 -1.4587 471DOPC C2955820 10.223 10.292 5.771 0.1612 0.8443 0.1451 471DOPC H9R55821 10.141 10.245 5.715 0.3946 0.8533 -0.2131 471DOPC C21055822 10.293 10.221 5.859 0.1014 0.5436 0.1526 471DOPC H10R55823 10.267 10.115 5.874 -1.7396 1.1377 1.3566 471DOPC C21155824 10.404 10.269 5.954 0.2981 0.4113 0.8908 471DOPC H11R55825 10.425 10.378 5.944 -1.0651 0.6720 0.6652 471DOPC H11S55826 10.501 10.219 5.937 -0.1446 -0.3413 0.5198 471DOPC C21255827 10.350 10.221 6.090 -0.1163 -0.1799 0.7030 471DOPC H12R55828 10.343 10.110 6.085 -0.3577 -0.1288 -3.2464 471DOPC H12S55829 10.250 10.264 6.114 0.5385 0.9381 1.5436 471DOPC C21355830 10.440 10.262 6.213 -0.7909 0.4267 -0.3705 471DOPC H13R55831 10.532 10.201 6.219 1.1083 3.2352 1.9963 471DOPC H13S55832 10.381 10.237 6.304 -1.5007 0.2441 -0.8709 471DOPC C21455833 10.476 10.410 6.222 0.2267 -0.6768 -0.6323 471DOPC H14R55834 10.514 10.455 6.128 1.8221 3.6678 1.7941 471DOPC H14S55835 10.557 10.411 6.298 -0.9887 -2.4473 0.7888 471DOPC C21555836 10.362 10.502 6.283 -1.1282 0.2762 0.0510 471DOPC H15R55837 10.366 10.506 6.394 -3.8528 0.1338 0.2336 471DOPC H15S55838 10.261 10.464 6.254 -0.5745 -0.6693 -0.6799 471DOPC C21655839 10.373 10.650 6.226 -0.3584 -0.5140 0.0435 471DOPC H16R55840 10.309 10.707 6.296 -0.8002 -3.0873 1.8855 471DOPC H16S55841 10.333 10.642 6.123 -1.2706 -0.9691 0.4250 471DOPC C21755842 10.515 10.714 6.234 0.4244 0.3626 0.3565 471DOPC H17R55843 10.571 10.698 6.139 0.2025 -1.7378 0.5425 471DOPC H17S55844 10.568 10.661 6.316 -1.5269 -1.0611 0.7501 471DOPC C21855845 10.518 10.861 6.274 -1.0156 0.1795 -0.1758 471DOPC H18R55846 10.484 10.926 6.190 1.0186 -0.8820 -1.9159 471DOPC H18S55847 10.615 10.895 6.314 -1.8626 1.8108 0.5971 471DOPC H18T55848 10.446 10.873 6.358 -0.2280 -1.1510 0.7169 471DOPC C3355849 10.838 9.589 4.805 -0.2096 -0.3860 0.3745 471DOPC H3X55850 10.919 9.662 4.782 1.8874 -1.4558 3.6363 471DOPC H3Y55851 10.813 9.545 4.706 0.8344 -2.0261 0.7828 471DOPC C3455852 10.898 9.479 4.887 -0.0554 0.1610 -1.1294 471DOPC H4X55853 10.930 9.407 4.809 0.8743 -0.3294 -0.3276 471DOPC H4Y55854 10.826 9.434 4.959 1.8560 -2.2331 -0.5708 471DOPC C3555855 11.025 9.527 4.958 -0.0590 -0.4898 0.1051 471DOPC H5X55856 10.993 9.621 5.008 -0.6685 -1.5710 1.8397 471DOPC H5Y55857 11.109 9.547 4.889 0.4641 -0.0462 0.8474 471DOPC C3655858 11.080 9.437 5.069 0.1842 0.2862 0.3516 471DOPC H6X55859 10.993 9.415 5.135 1.0081 -2.2897 0.6979 471DOPC H6Y55860 11.112 9.345 5.015 -0.1465 -0.1768 0.9215 471DOPC C3755861 11.197 9.494 5.150 -0.3563 -0.1370 -0.0995 471DOPC H7X55862 11.245 9.412 5.208 -1.2384 -1.3475 -1.0088 471DOPC H7Y55863 11.258 9.547 5.074 0.6733 0.4960 1.1380 471DOPC C3855864 11.145 9.610 5.238 0.8093 0.2362 -0.2602 471DOPC H8X55865 11.073 9.573 5.315 -1.5614 1.7199 -1.6438 471DOPC 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-0.0926 489DOPC H16R58324 4.270 2.613 6.740 -1.9750 -0.2866 1.5316 489DOPC H16S58325 4.113 2.662 6.733 1.5342 -0.1503 2.0520 489DOPC C21758326 4.240 2.771 6.591 0.7366 0.1784 -0.4109 489DOPC H17R58327 4.179 2.797 6.502 2.1849 0.1917 -1.4138 489DOPC H17S58328 4.338 2.749 6.544 0.8243 0.3618 -0.3154 489DOPC C21858329 4.264 2.888 6.690 -0.4346 -0.0856 0.1535 489DOPC H18R58330 4.166 2.934 6.717 -2.7707 -4.2891 -0.2199 489DOPC H18S58331 4.335 2.958 6.642 -0.1098 -1.2394 -1.0935 489DOPC H18T58332 4.307 2.855 6.787 3.0328 3.4631 0.0417 489DOPC C3358333 4.633 2.085 5.698 -0.1980 0.1977 -0.2096 489DOPC H3X58334 4.661 2.126 5.599 1.0979 -1.3909 -0.5467 489DOPC H3Y58335 4.606 2.165 5.770 0.1788 0.8176 -0.7457 489DOPC C3458336 4.514 1.994 5.662 0.0896 -0.4514 0.1242 489DOPC H4X58337 4.548 1.900 5.615 0.3084 -0.6697 0.7126 489DOPC H4Y58338 4.456 2.060 5.594 -1.8010 -3.0715 -0.9305 489DOPC C3558339 4.423 1.959 5.775 -0.2705 0.3562 0.2853 489DOPC H5X58340 4.386 2.044 5.836 -0.9396 -2.0230 3.3765 489DOPC H5Y58341 4.471 1.899 5.855 -0.0739 0.7290 0.4544 489DOPC C3658342 4.300 1.887 5.730 -0.1062 -0.7679 -0.4608 489DOPC H6X58343 4.232 1.951 5.669 -0.5041 0.0136 0.7579 489DOPC H6Y58344 4.335 1.806 5.662 0.5172 -0.1870 -0.8499 489DOPC C3758345 4.223 1.818 5.845 0.0216 0.1833 0.3576 489DOPC H7X58346 4.293 1.747 5.895 1.4535 -0.6547 -2.5726 489DOPC H7Y58347 4.181 1.897 5.910 -0.8723 0.3853 -0.4471 489DOPC C3858348 4.099 1.730 5.800 -0.1156 -0.2408 -0.6895 489DOPC H8X58349 4.027 1.788 5.738 1.2009 1.4589 -0.6812 489DOPC H8Y58350 4.046 1.713 5.897 1.7981 0.0647 0.4496 489DOPC C3958351 4.134 1.599 5.734 -0.0501 0.6497 -0.1723 489DOPC H9X58352 4.216 1.597 5.661 0.1692 -0.6681 0.0796 489DOPC C31058353 4.079 1.481 5.771 -0.6685 -0.6009 -0.8476 489DOPC H10X58354 4.131 1.394 5.729 1.9937 1.1557 -1.4516 489DOPC C31158355 3.976 1.453 5.881 -0.0242 -0.0164 -0.2090 489DOPC H11X58356 3.890 1.393 5.844 0.6076 -0.6913 -0.6018 489DOPC H11Y58357 3.928 1.544 5.921 1.1963 0.0297 1.2537 489DOPC C31258358 4.027 1.395 6.015 0.2001 0.0835 -0.1136 489DOPC H12X58359 4.049 1.287 6.003 -0.2801 0.2188 -2.6762 489DOPC H12Y58360 3.955 1.387 6.100 1.3846 0.2995 0.9356 489DOPC C31358361 4.159 1.458 6.062 0.1861 -0.1842 0.7871 489DOPC H13X58362 4.238 1.432 5.988 -1.8686 -0.0399 -1.6113 489DOPC H13Y58363 4.156 1.569 6.051 1.4191 -0.3197 -1.6942 489DOPC C31458364 4.195 1.416 6.203 0.7688 -0.0409 0.5178 489DOPC H14X58365 4.119 1.457 6.273 -1.9920 -0.4996 -2.0088 489DOPC H14Y58366 4.175 1.307 6.213 -1.6690 0.5422 3.7418 489DOPC C31558367 4.335 1.454 6.239 -0.6272 0.5229 -0.4563 489DOPC H15X58368 4.341 1.564 6.228 3.0230 0.5275 0.2287 489DOPC H15Y58369 4.408 1.412 6.166 -0.3071 -0.3305 0.3273 489DOPC C31658370 4.380 1.413 6.383 -0.5592 -0.0943 0.0922 489DOPC H16X58371 4.313 1.466 6.454 0.6960 2.3764 -0.4814 489DOPC H16Y58372 4.352 1.305 6.383 3.6221 -1.3476 0.4194 489DOPC C31758373 4.530 1.437 6.414 0.0621 -0.0438 -0.3053 489DOPC H17X58374 4.583 1.365 6.348 -1.0218 0.0470 -1.2864 489DOPC H17Y58375 4.575 1.536 6.391 -0.0870 -0.0593 -0.6704 489DOPC C31858376 4.554 1.391 6.556 0.2852 0.9111 -0.0524 489DOPC H18X58377 4.605 1.293 6.564 0.0482 0.9325 2.5560 489DOPC H18Y58378 4.618 1.464 6.611 -0.9774 0.7774 1.7058 489DOPC H18Z58379 4.456 1.388 6.609 1.1841 -0.0192 1.6308 490DOPC N58380 8.403 1.841 4.466 -0.7378 -0.5173 -0.9696 490DOPC C1258381 8.476 1.939 4.560 -0.7861 -0.1289 -0.3449 490DOPC H12A58382 8.513 2.022 4.502 -0.6208 -0.2963 -0.4859 490DOPC H12B58383 8.564 1.888 4.599 0.5369 1.7867 -0.6801 490DOPC C1358384 8.282 1.904 4.408 0.3061 0.5752 -0.1758 490DOPC H13A58385 8.298 1.993 4.350 2.4274 0.2135 -0.2069 490DOPC H13B58386 8.234 1.833 4.342 -1.8349 1.3145 0.4938 490DOPC H13C58387 8.214 1.928 4.488 2.1286 1.3987 1.1958 490DOPC C1458388 8.364 1.720 4.542 0.4883 0.3618 0.0330 490DOPC H14A58389 8.291 1.661 4.487 -1.6128 1.5266 1.4326 490DOPC H14B58390 8.447 1.657 4.571 1.9426 1.9774 -0.4578 490DOPC H14C58391 8.309 1.737 4.633 1.5026 2.9126 0.2271 490DOPC C1558392 8.502 1.793 4.366 0.2614 -0.1972 -0.0921 490DOPC H15A58393 8.509 1.864 4.286 0.4567 -0.6450 -0.4803 490DOPC H15B58394 8.470 1.700 4.321 1.2209 -1.1143 1.0529 490DOPC H15C58395 8.604 1.789 4.400 0.2744 3.0137 0.4773 490DOPC C1158396 8.389 1.994 4.674 -0.5975 0.8029 0.0721 490DOPC H11A58397 8.372 1.913 4.747 1.7746 0.1067 -0.0380 490DOPC H11B58398 8.455 2.065 4.729 -1.0668 0.8396 0.5853 490DOPC P58399 8.153 2.112 4.715 -0.2678 -0.2333 0.2971 490DOPC O1358400 8.161 2.039 4.843 0.3721 -0.0322 -0.4218 490DOPC O1458401 8.031 2.098 4.632 0.4180 0.3527 -0.4940 490DOPC O1258402 8.278 2.073 4.631 -0.2345 -0.0805 0.4874 490DOPC O1158403 8.166 2.263 4.746 -0.3797 -0.5604 -0.0897 490DOPC C158404 8.298 2.308 4.795 0.3425 -0.1378 0.2728 490DOPC HA58405 8.341 2.385 4.727 1.2524 0.7978 1.8531 490DOPC HB58406 8.381 2.234 4.788 -0.1169 -0.6485 0.1287 490DOPC C258407 8.309 2.363 4.944 0.8424 0.5325 0.9658 490DOPC HS58408 8.417 2.388 4.953 1.2083 0.0712 -1.3880 490DOPC O2158409 8.274 2.257 5.034 -0.0826 -0.2288 -0.3952 490DOPC C2158410 8.377 2.176 5.055 0.0565 0.2187 -0.1917 490DOPC O2258411 8.490 2.191 5.021 0.2846 -0.8710 0.6171 490DOPC C2258412 8.325 2.050 5.133 -1.2712 -0.4628 0.3394 490DOPC H2R58413 8.405 1.973 5.138 -2.5324 -1.7639 1.3715 490DOPC H2S58414 8.240 2.016 5.069 0.1004 -0.4642 -1.5653 490DOPC C358415 8.227 2.499 4.969 0.0328 -0.1859 0.7141 490DOPC HX58416 8.122 2.500 4.931 0.0866 1.6387 0.5636 490DOPC HY58417 8.270 2.580 4.907 -0.6225 -1.0324 -0.9334 490DOPC O3158418 8.238 2.534 5.111 1.1245 -0.5290 0.3069 490DOPC C3158419 8.162 2.478 5.194 0.3766 0.5368 0.2864 490DOPC O3258420 8.060 2.423 5.164 0.1393 -0.0299 0.5099 490DOPC C3258421 8.211 2.496 5.335 0.3928 0.3485 -0.3231 490DOPC H2X58422 8.273 2.412 5.373 -0.4117 -0.2938 -0.3971 490DOPC H2Y58423 8.263 2.593 5.349 2.0784 -0.6038 0.3331 490DOPC C2358424 8.283 2.087 5.275 -0.2622 -0.1122 0.4143 490DOPC H3R58425 8.229 2.001 5.320 -0.2223 -1.2484 -1.5781 490DOPC H3S58426 8.211 2.171 5.263 -0.0832 0.1870 1.3458 490DOPC C2458427 8.390 2.132 5.381 0.2158 0.0911 -0.7808 490DOPC H4R58428 8.444 2.217 5.334 3.6477 -0.9761 0.9266 490DOPC H4S58429 8.465 2.050 5.385 -0.3693 -0.4182 0.0279 490DOPC C2558430 8.331 2.151 5.523 0.4051 -0.7034 0.8735 490DOPC H5R58431 8.275 2.059 5.552 -0.8841 -0.5429 -0.9889 490DOPC H5S58432 8.256 2.232 5.511 -1.2186 -2.2593 0.0886 490DOPC C2658433 8.434 2.204 5.627 -0.2038 -0.2411 -0.3897 490DOPC H6R58434 8.482 2.296 5.587 -0.0513 0.8609 2.1719 490DOPC H6S58435 8.523 2.142 5.648 0.5711 0.8137 -0.4367 490DOPC C2758436 8.367 2.256 5.759 -0.4239 -0.2840 0.3799 490DOPC H7R58437 8.310 2.174 5.807 -0.9980 0.9070 1.8298 490DOPC H7S58438 8.293 2.336 5.736 1.6254 1.8596 0.8293 490DOPC C2858439 8.469 2.306 5.864 -0.7981 -0.2028 -0.0690 490DOPC H8R58440 8.555 2.237 5.861 0.9015 1.8321 -0.7943 490DOPC H8S58441 8.422 2.290 5.963 0.7822 1.7272 1.0724 490DOPC C2958442 8.524 2.448 5.831 0.6464 -0.1042 -0.7099 490DOPC H9R58443 8.547 2.466 5.725 -0.6935 -0.2443 -1.0408 490DOPC C21058444 8.534 2.550 5.918 0.3791 -0.4319 -1.0900 490DOPC H10R58445 8.592 2.638 5.886 -0.6965 1.3140 1.4509 490DOPC C21158446 8.487 2.542 6.061 -0.1582 -0.4380 0.2618 490DOPC H11R58447 8.555 2.472 6.114 0.4879 -0.5305 -0.6628 490DOPC H11S58448 8.386 2.496 6.065 -0.0853 -0.5247 2.0061 490DOPC C21258449 8.482 2.681 6.133 0.2669 0.4474 0.3372 490DOPC H12R58450 8.420 2.762 6.088 -0.1311 0.6932 1.2980 490DOPC H12S58451 8.582 2.729 6.133 0.1526 0.6867 0.1135 490DOPC C21358452 8.445 2.670 6.281 0.5644 -0.1018 0.1934 490DOPC H13R58453 8.532 2.643 6.345 -0.4107 -0.1463 1.5362 490DOPC H13S58454 8.370 2.588 6.287 -0.1459 0.5971 1.1525 490DOPC C21458455 8.398 2.800 6.337 0.0749 0.0995 -0.6978 490DOPC H14R58456 8.320 2.846 6.273 -0.6905 0.3055 0.3487 490DOPC H14S58457 8.476 2.878 6.335 0.4829 -0.2055 1.2032 490DOPC C21558458 8.320 2.769 6.474 -0.3288 -0.1017 -0.4427 490DOPC H15R58459 8.382 2.690 6.522 -0.7866 0.5656 1.3124 490DOPC H15S58460 8.222 2.727 6.444 0.2048 -2.0658 0.4249 490DOPC C21658461 8.307 2.900 6.558 -0.9413 0.2246 0.5941 490DOPC H16R58462 8.224 2.957 6.512 0.7940 2.5867 0.2166 490DOPC H16S58463 8.396 2.963 6.536 -1.2635 -0.0712 -1.8072 490DOPC C21758464 8.250 2.885 6.700 -0.0309 0.1354 -0.4851 490DOPC H17R58465 8.227 2.983 6.747 0.3012 0.1888 -0.4314 490DOPC H17S58466 8.331 2.836 6.758 -0.1801 0.0029 -0.3890 490DOPC C21858467 8.124 2.799 6.717 0.2912 0.7128 0.1778 490DOPC H18R58468 8.132 2.739 6.810 0.3288 -0.5252 -0.5878 490DOPC H18S58469 8.125 2.714 6.645 -0.4272 1.0002 -0.1927 490DOPC H18T58470 8.023 2.845 6.717 0.4853 1.1523 1.3370 490DOPC C3358471 8.096 2.491 5.436 -0.3825 -0.0366 -0.1731 490DOPC H3X58472 8.061 2.386 5.445 -2.1079 0.2049 -3.0068 490DOPC H3Y58473 8.015 2.564 5.415 0.4032 1.6701 2.2781 490DOPC C3458474 8.145 2.535 5.577 0.1450 -0.7113 0.4790 490DOPC H4X58475 8.119 2.642 5.590 -1.3115 -0.8910 -0.6751 490DOPC H4Y58476 8.254 2.516 5.580 0.5415 1.4374 1.3838 490DOPC C3558477 8.065 2.464 5.690 -0.2321 0.7460 0.0656 490DOPC H5X58478 8.091 2.357 5.702 1.0486 1.0944 0.6887 490DOPC H5Y58479 7.956 2.463 5.673 -0.8573 -1.5603 3.4338 490DOPC C3658480 8.069 2.535 5.831 0.3662 -0.3295 -0.1925 490DOPC H6X58481 8.175 2.563 5.845 0.2865 -0.1800 0.1227 490DOPC H6Y58482 8.003 2.624 5.822 -1.1703 -1.6153 -3.3479 490DOPC C3758483 8.029 2.439 5.949 0.0349 -0.0795 -0.5043 490DOPC H7X58484 7.930 2.388 5.940 -0.5045 0.8407 0.0469 490DOPC H7Y58485 8.094 2.350 5.938 -0.3854 -0.3203 -1.1426 490DOPC C3858486 8.065 2.489 6.091 0.2108 -0.0494 0.1066 490DOPC H8X58487 8.176 2.498 6.085 0.1429 0.4660 -0.4412 490DOPC H8Y58488 8.044 2.414 6.170 0.1767 -2.6569 -2.2431 490DOPC C3958489 7.994 2.621 6.116 0.7125 -0.4759 0.6135 490DOPC H9X58490 7.989 2.698 6.038 -0.4721 1.7466 2.7402 490DOPC C31058491 7.958 2.676 6.234 -0.2127 0.6588 0.0948 490DOPC H10X58492 7.908 2.774 6.232 -0.8826 0.3406 -2.3771 490DOPC C31158493 7.984 2.611 6.364 0.1089 0.7462 -1.0992 490DOPC H11X58494 7.995 2.690 6.442 -2.5370 -1.5893 1.8982 490DOPC H11Y58495 8.064 2.534 6.369 -1.4459 -0.9757 -1.6354 490DOPC C31258496 7.852 2.546 6.419 -0.5886 0.9434 0.3133 490DOPC H12X58497 7.881 2.504 6.518 2.6316 -0.9146 -1.2644 490DOPC H12Y58498 7.814 2.463 6.356 0.9110 -0.5164 1.2625 490DOPC C31358499 7.737 2.640 6.438 0.5828 0.0638 -0.5014 490DOPC H13X58500 7.705 2.674 6.338 0.3891 -0.1927 -0.5292 490DOPC H13Y58501 7.661 2.567 6.474 1.7072 -1.5650 -1.3033 490DOPC C31458502 7.753 2.762 6.532 -0.3006 0.2010 -0.5878 490DOPC H14X58503 7.763 2.719 6.634 -2.0247 -0.9829 -0.8772 490DOPC H14Y58504 7.848 2.818 6.515 0.3605 -0.6557 0.1630 490DOPC C31558505 7.637 2.857 6.533 -0.9072 0.6634 -0.5322 490DOPC H15X58506 7.548 2.798 6.566 0.1102 -0.1649 0.8318 490DOPC H15Y58507 7.621 2.897 6.431 1.4482 -0.0775 -1.2561 490DOPC C31658508 7.663 2.971 6.632 -0.2973 0.3693 0.4008 490DOPC H16X58509 7.672 2.926 6.734 0.7324 3.6572 1.8841 490DOPC H16Y58510 7.757 3.023 6.603 1.5434 -1.4358 2.7063 490DOPC C31758511 7.553 3.073 6.632 0.3733 0.5869 -0.5763 490DOPC H17X58512 7.530 3.106 6.528 2.7332 0.1931 -1.2912 490DOPC H17Y58513 7.458 3.026 6.666 0.6184 -1.2927 -2.2522 490DOPC C31858514 7.567 3.183 6.737 -0.2568 0.6770 0.3192 490DOPC H18X58515 7.630 3.268 6.703 -1.2957 1.6757 0.8194 490DOPC H18Y58516 7.473 3.239 6.759 0.6123 1.1933 3.1211 490DOPC H18Z58517 7.613 3.145 6.831 0.4007 0.0334 -0.2466 491SOD SOD58518 10.130 4.776 10.995 -0.2444 -0.3458 0.4908 492SOD SOD58519 10.776 2.818 10.964 -0.3251 0.1003 0.3359 493SOD SOD58520 8.127 2.878 8.490 -0.0533 -0.1755 0.1164 494SOD SOD58521 5.970 1.582 3.607 -0.1470 -0.3395 -0.1785 495SOD SOD58522 1.445 6.787 3.620 0.3379 -0.3152 0.1419 496SOD SOD58523 1.621 7.559 10.612 0.5673 0.2022 0.3540 497SOD SOD58524 2.008 5.726 9.753 -0.1140 -0.1225 0.2255 498SOD SOD58525 8.685 3.330 0.799 0.1309 -0.1914 -0.0065 499SOD SOD58526 8.256 9.516 4.829 0.3716 0.3448 0.0030 500SOD SOD58527 5.255 2.314 8.547 -0.3614 -0.2977 -0.1386 501SOD SOD58528 7.051 5.604 9.752 0.5331 0.2249 -1.0900 502SOD SOD58529 7.791 6.605 8.802 0.0426 -0.3622 0.5522 503SOD SOD58530 7.647 9.461 9.750 0.1821 -0.0621 0.1555 504SOD SOD58531 9.136 10.460 2.279 0.0156 -0.2910 0.2060 505SOD SOD58532 6.622 11.322 10.173 -0.5657 0.1209 -0.1481 506SOD SOD58533 1.382 11.592 0.421 0.0623 -0.6397 -0.3731 507SOD SOD58534 8.096 4.878 13.174 -0.2298 -0.2434 0.6726 508SOD SOD58535 1.590 4.989 10.047 -0.5194 0.3585 -0.5078 509SOD SOD58536 10.968 11.261 0.666 0.0696 -0.4222 -0.0222 510SOD SOD58537 4.985 8.175 10.762 -0.6145 0.4254 -0.0377 511SOD SOD58538 4.186 2.381 3.405 0.3716 -0.1398 -0.5103 512SOD SOD58539 6.611 4.958 10.981 -0.2088 -0.5982 0.2735 513SOD SOD58540 0.723 9.830 8.790 -0.1563 -0.3249 0.1405 514SOD SOD58541 3.675 3.442 4.904 -0.4019 0.2297 0.2617 515SOD SOD58542 7.063 2.584 1.186 -0.0365 0.0782 0.2057 516SOD SOD58543 10.487 6.341 2.746 -0.2039 -0.3680 0.0870 517SOD SOD58544 7.759 5.568 12.673 -0.1715 -0.1182 0.3034 518SOD SOD58545 1.813 1.034 2.812 0.3299 -0.1111 -0.3874 519SOD SOD58546 7.273 5.971 11.368 0.6388 0.2133 -0.4789 520SOD SOD58547 8.724 11.132 9.812 -0.0566 0.2423 -0.2426 521SOD SOD58548 2.121 6.208 2.648 -0.1383 -0.4416 0.4647 522SOD SOD58549 10.143 8.433 12.785 0.0909 0.3497 0.1328 523SOD SOD58550 7.369 11.009 11.739 -0.1104 0.4064 -0.1907 524SOD SOD58551 5.792 1.432 12.332 0.3160 -0.1843 0.3484 525SOD SOD58552 6.145 0.345 0.193 0.6114 0.3532 0.5081 526SOD SOD58553 0.936 11.309 8.367 0.5292 0.6384 0.0826 527SOD SOD58554 3.059 2.044 1.833 0.9576 -0.7096 0.0269 528SOD SOD58555 3.275 4.094 4.502 0.0080 -0.5350 0.3093 529SOD SOD58556 8.601 10.689 11.565 0.0084 -0.3185 -0.5243 530SOD SOD58557 1.617 3.693 8.893 -0.1873 0.1285 0.2423 531SOD SOD58558 1.895 5.916 0.531 -0.2736 0.1956 -0.3965 532SOD SOD58559 8.536 3.006 1.928 0.1398 -0.0369 0.1344 533SOD SOD58560 2.269 6.590 1.675 -0.0912 -0.8919 0.2742 534SOD SOD58561 11.087 11.527 3.826 -0.0773 -0.4691 -0.4569 535SOD SOD58562 3.720 6.822 1.352 0.4632 -0.0693 0.0112 536SOD SOD58563 9.579 0.454 4.997 0.0597 -0.0752 -0.0618 537SOD SOD58564 6.289 3.769 10.632 0.0444 -0.3378 0.1295 538SOD SOD58565 3.172 1.268 1.739 0.3091 -0.2013 -0.7194 539SOD SOD58566 4.104 8.074 1.142 -0.0523 -0.0001 0.1320 540SOD SOD58567 0.712 3.449 12.274 0.3015 0.1022 -0.3311 541SOD SOD58568 10.047 10.891 1.850 -0.3203 -0.1423 -0.1172 542SOD SOD58569 6.995 10.069 5.268 0.4010 0.0047 0.0535 543SOD SOD58570 10.742 7.659 0.738 -0.8431 0.0652 0.0737 544SOD SOD58571 10.172 7.906 2.929 0.0135 -0.2788 0.5704 545SOD SOD58572 2.531 9.264 0.738 -0.2085 0.0159 -0.0575 546SOD SOD58573 6.664 5.306 1.739 -0.1893 0.0423 -0.0960 547SOD SOD58574 8.460 10.021 8.222 0.4102 0.4734 -0.7727 548SOD SOD58575 1.933 3.034 8.719 0.0707 0.4829 -0.2479 549SOD SOD58576 0.606 0.091 1.081 -0.0165 -0.1759 -0.0996 550SOD SOD58577 2.549 6.118 12.399 1.1077 -0.3327 0.1817 551SOD SOD58578 2.731 11.736 11.871 0.0007 0.2699 0.0013 552SOD SOD58579 2.192 4.166 9.621 0.2034 -0.2242 0.4291 553SOD SOD58580 6.004 4.756 10.768 -0.1293 0.3927 -0.4814 554SOD SOD58581 2.197 4.021 2.646 0.0994 -0.1460 0.0692 555SOD SOD58582 6.394 2.828 4.558 0.4945 -0.5272 0.0958 556SOD SOD58583 7.846 3.351 4.464 0.0308 0.0555 0.8872 557SOD SOD58584 1.368 11.048 8.110 -0.5771 -0.5340 -0.5383 558SOD SOD58585 10.136 5.549 12.460 0.0063 0.3054 0.3494 559SOD SOD58586 1.215 6.378 11.418 0.0461 0.2005 -0.0995 560SOD SOD58587 1.008 3.817 1.503 -0.6724 0.4623 0.7072 561SOD SOD58588 7.114 6.751 2.387 0.7515 0.2102 0.6496 562SOD SOD58589 5.443 10.491 0.946 -0.1163 0.1406 -0.0664 563SOD SOD58590 5.870 3.262 8.512 -0.4358 0.0858 -0.0962 564SOD SOD58591 6.184 11.602 11.211 -0.4448 -0.1350 0.3066 565SOD SOD58592 6.588 9.436 9.695 -0.1093 0.2853 0.1336 566SOD SOD58593 5.550 4.372 9.277 -0.0945 -0.2745 0.4050 567SOD SOD58594 11.441 2.083 2.236 0.0065 -0.0964 0.2315 568SOD SOD58595 3.169 1.526 10.008 -0.1360 0.4902 -0.0139 569SOD SOD58596 6.047 6.654 1.216 0.5005 0.4955 -0.3644 570SOD SOD58597 0.807 2.836 2.000 0.4802 -0.1595 0.5696 571SOD SOD58598 5.630 6.556 12.187 -0.1657 0.1674 0.0203 572SOD SOD58599 6.224 2.704 2.848 0.0112 -0.4844 -0.0794 573SOD SOD58600 4.812 5.514 12.104 0.5950 -0.0150 0.0929 574SOD SOD58601 10.896 6.826 7.631 -0.3030 -0.1908 0.1706 575SOD SOD58602 1.154 6.511 10.743 0.0420 -0.2020 0.2935 576SOD SOD58603 4.523 1.971 11.347 0.0550 -0.3225 0.4302 577SOD SOD58604 2.602 11.120 9.760 0.1731 -0.2661 0.1045 578SOD SOD58605 8.337 1.486 12.108 0.0446 0.3693 -0.2001 579SOD SOD58606 2.413 10.650 0.977 -0.1772 0.0635 -0.1215 580SOD SOD58607 6.746 3.588 4.347 -0.0161 0.1088 -0.0975 581SOD SOD58608 10.975 5.316 9.081 0.1286 0.4112 0.3192 582SOD SOD58609 0.260 0.538 12.233 0.1408 -0.0777 -0.2530 583SOD SOD58610 9.957 0.769 11.257 -0.2358 0.4596 0.5319 584SOD SOD58611 1.906 6.902 4.151 0.0097 -0.0786 -0.1056 585SOD SOD58612 9.627 9.079 1.009 0.3812 1.1473 -0.2596 586SOD SOD58613 7.924 7.628 2.639 -0.1297 -0.2065 -0.1237 587SOD SOD58614 2.092 9.860 3.122 -0.0864 0.2617 0.0658 588SOD SOD58615 10.958 11.426 10.806 0.2573 0.0333 -0.4954 589SOD SOD58616 1.041 1.706 10.456 -0.0358 0.1608 0.2646 590SOD SOD58617 9.182 4.918 13.010 -0.2794 -0.0385 0.2631 591SOD SOD58618 8.853 0.699 2.859 0.0976 -0.0147 0.4077 592SOD SOD58619 3.287 0.168 10.318 0.3222 0.0631 0.2014 593SOD SOD58620 3.220 2.716 9.935 -0.1779 -0.4988 -0.5112 594SOD SOD58621 5.507 10.071 11.760 -0.2454 -0.0238 -0.2774 595SOD SOD58622 1.281 5.060 12.078 -0.2298 -0.4472 0.6515 596SOD SOD58623 0.933 8.578 2.819 0.5931 -0.4041 0.0031 597SOD SOD58624 3.849 6.980 8.838 0.0209 0.0723 0.0473 598SOD SOD58625 2.184 4.886 1.232 0.1707 -0.0105 0.0752 599SOD SOD58626 7.564 4.303 4.060 -0.4372 -0.3087 -0.0918 600SOD SOD58627 4.460 11.352 2.869 0.1878 0.0864 0.4128 601SOD SOD58628 10.110 7.509 8.808 -0.2942 0.3888 -0.2084 602SOD SOD58629 2.128 4.459 3.630 -0.6201 0.0546 -0.0172 603SOD SOD58630 8.227 0.484 13.058 -0.4257 0.3913 0.2580 604SOD SOD58631 9.438 1.159 0.116 0.2189 0.1985 0.0756 605SOD SOD58632 8.669 2.902 3.994 -0.3721 0.4616 0.1289 606SOD SOD58633 6.589 10.649 13.015 -0.1823 0.2155 -0.1252 607SOD SOD58634 5.150 3.572 3.045 0.0750 0.1822 -0.0064 608SOD SOD58635 4.125 7.543 4.242 0.3253 -0.6104 -0.0782 609SOD SOD58636 3.443 2.027 9.140 -0.4491 -0.3994 0.2113 610CLA CLA58637 8.050 1.870 12.868 0.0850 -0.1028 0.2172 611CLA CLA58638 7.484 6.407 1.158 -0.1109 0.0321 -0.3286 612CLA CLA58639 3.783 8.934 10.116 0.0431 0.3268 -0.5888 613CLA CLA58640 1.964 4.753 9.858 0.2497 0.0708 -0.4837 614CLA CLA58641 7.377 11.381 11.503 0.1477 -0.2670 0.0247 615CLA CLA58642 2.984 9.098 3.481 0.3274 -0.0011 0.3915 616CLA CLA58643 2.379 9.134 9.656 0.1867 0.4077 -0.0273 617CLA CLA58644 0.417 1.567 10.316 -0.3188 -0.0108 0.0953 618CLA CLA58645 6.724 5.969 10.688 -0.3448 -0.1599 -0.2596 619CLA CLA58646 3.245 4.068 10.125 0.5003 -0.6117 -0.4247 620CLA CLA58647 7.545 3.122 1.302 0.2560 -0.0963 -0.1122 621CLA CLA58648 9.559 0.250 3.619 0.0092 -0.0134 -0.1568 622CLA CLA58649 3.634 4.212 10.870 -0.0156 0.0073 -0.1221 623CLA CLA58650 7.320 9.449 3.882 0.2761 0.2381 0.5249 624CLA CLA58651 11.306 10.969 0.434 -0.3268 -0.2744 0.1322 625CLA CLA58652 9.914 2.268 2.691 0.0933 -0.2308 0.3384 626CLA CLA58653 9.580 2.934 13.159 0.1297 -0.1243 -0.1828 627CLA CLA58654 2.015 0.601 4.182 -0.0343 -0.3184 -0.1651 628CLA CLA58655 8.247 8.376 3.026 0.2455 -0.1118 -0.1185 629CLA CLA58656 1.838 11.162 8.775 0.3046 -0.1786 -0.1808 630CLA CLA58657 3.432 1.389 11.328 -0.0306 0.2577 0.0974 631CLA CLA58658 0.439 7.281 10.948 0.2054 -0.1275 -0.0018 632CLA CLA58659 4.092 1.719 12.396 0.3856 0.2285 -0.4197 633CLA CLA58660 2.218 5.384 1.244 0.7373 -0.3603 -0.0580 634CLA CLA58661 3.921 6.796 1.505 0.0284 0.0998 0.2340 635CLA CLA58662 8.191 8.435 12.708 0.0059 0.0946 -0.2001 636CLA CLA58663 4.399 11.240 12.149 -0.1963 0.1807 0.0311 637CLA CLA58664 3.269 5.552 10.424 -0.0746 -0.4544 -0.1321 638CLA CLA58665 8.081 6.644 12.856 -0.1823 -0.3173 0.3822 639CLA CLA58666 11.708 9.267 9.756 -0.1599 0.0601 -0.1069 640CLA CLA58667 10.266 0.027 1.166 0.4395 0.3348 0.0365 641CLA CLA58668 3.422 4.670 10.959 -0.1380 0.3356 -0.3165 642CLA CLA58669 10.158 5.073 10.363 -0.4259 0.2265 -0.0577 643CLA CLA58670 0.156 11.671 2.893 -0.2122 0.3298 0.4827 644CLA CLA58671 10.653 2.659 11.828 0.0522 -0.3062 0.1820 645CLA CLA58672 10.038 0.998 11.624 -0.0829 0.0072 -0.5386 646CLA CLA58673 6.312 5.638 0.113 0.4422 0.0046 -0.1056 647CLA CLA58674 6.031 2.359 2.953 0.0830 0.1660 -0.2414 648CLA CLA58675 7.474 4.707 11.804 0.3397 -0.1888 -0.0133 649CLA CLA58676 9.635 6.934 2.607 0.1189 -0.0037 -0.1709 650CLA CLA58677 6.754 2.660 1.837 0.1679 0.0190 -0.4887 651CLA CLA58678 4.302 7.739 2.427 -0.4488 -0.1887 0.2391 652CLA CLA58679 3.235 10.532 13.082 -0.0452 0.0077 -0.3793 653CLA CLA58680 6.247 3.803 10.899 0.2951 -0.1262 -0.2924 654CLA CLA58681 3.779 9.820 9.289 0.2452 0.5235 0.4459 655CLA CLA58682 7.807 2.736 10.684 0.4363 0.0385 -0.1327 656CLA CLA58683 10.699 5.696 8.982 0.3191 -0.0648 0.3021 657CLA CLA58684 10.417 7.305 12.034 0.2872 -0.2013 -0.0975 658CLA CLA58685 5.069 9.197 13.165 0.4663 -0.3244 -0.0759 659CLA CLA58686 8.997 11.213 9.066 -0.0827 -0.0785 -0.2449 660CLA CLA58687 3.478 0.735 9.422 0.3825 0.2720 0.1384 661CLA CLA58688 9.893 9.042 12.042 0.1293 0.2386 0.5571 662CLA CLA58689 11.517 5.783 12.781 -0.1579 -0.4598 0.0367 663CLA CLA58690 5.445 10.726 2.357 0.1524 0.0223 -0.1956 664CLA CLA58691 7.263 10.055 11.565 -0.1697 0.1926 0.3340 665CLA CLA58692 3.743 11.634 4.194 -0.3043 0.2763 -0.1193 666CLA CLA58693 0.011 6.422 2.864 0.1378 -0.2612 -0.2087 667CLA CLA58694 2.040 11.132 2.740 -0.3072 0.2566 0.0029 668CLA CLA58695 0.750 1.197 3.636 0.1892 0.1754 -0.2696 669CLA CLA58696 2.452 6.647 9.913 -0.1207 0.3670 0.1014 670CLA CLA58697 9.407 7.328 8.815 0.2430 0.5508 0.3284 671CLA CLA58698 5.578 8.996 11.940 0.0906 0.1179 -0.0202 672CLA CLA58699 7.771 0.136 4.191 -0.2678 0.2678 -0.1401 673CLA CLA58700 11.312 4.233 9.806 -0.2707 0.3819 0.1228 674CLA CLA58701 7.680 2.923 2.017 -0.1480 -0.2258 -0.4381 675CLA CLA58702 1.929 0.876 11.903 0.2040 0.0066 0.2726 676CLA CLA58703 7.600 9.515 1.993 -0.0088 0.2383 0.2988 677CLA CLA58704 2.870 11.646 10.491 -0.2116 -0.3310 -0.2139 678CLA CLA58705 5.682 4.074 3.859 0.0189 -0.0297 0.4567 679CLA CLA58706 5.656 2.026 3.548 -0.0659 0.2985 -0.2487 680CLA CLA58707 10.289 7.510 1.600 0.0260 0.1824 0.2201 681CLA CLA58708 3.708 11.759 10.717 0.0603 0.2673 0.0719 682CLA CLA58709 6.791 5.004 10.140 -0.3134 0.2747 0.1376 683CLA CLA58710 1.186 2.569 0.429 0.2880 0.0639 -0.4175 684CLA CLA58711 2.931 8.859 2.716 -0.3843 -0.3939 -0.1484 685CLA CLA58712 8.056 5.605 11.252 -0.1771 -0.3760 0.3004 686CLA CLA58713 6.397 4.487 11.468 -0.1207 0.1710 0.2982 687CLA CLA58714 1.388 5.538 11.064 -0.0634 -0.3769 -0.1160 688CLA CLA58715 0.647 9.236 11.197 -0.5187 -0.3109 -0.4473 689CLA CLA58716 10.988 1.684 9.204 -0.0759 -0.1516 -0.2391 690CLA CLA58717 5.545 3.856 9.926 0.1389 0.2375 -0.0222 691CLA CLA58718 1.702 2.564 12.361 -0.1247 -0.2321 0.2207 692CLA CLA58719 5.753 4.652 0.478 -0.0503 -0.4871 0.1304 693CLA CLA58720 10.916 3.831 3.445 0.0516 -0.3125 0.4513 694CLA CLA58721 2.337 2.648 3.872 0.4034 0.0871 -0.2261 695CLA CLA58722 7.447 5.928 9.241 -0.0858 0.2023 -0.0965 696CLA CLA58723 5.668 6.865 4.196 0.0049 -0.1427 -0.1475 697CLA CLA58724 5.092 2.088 9.128 0.2346 -0.4138 0.2059 698CLA CLA58725 8.600 6.287 12.177 -0.0559 -0.1393 0.2812 699CLA CLA58726 9.009 2.875 3.364 0.3246 0.0585 0.4015 700CLA CLA58727 2.978 2.424 10.745 0.2969 -0.1301 0.4746 701CLA CLA58728 6.664 3.717 1.733 0.1134 0.1546 -0.2042 702CLA CLA58729 2.638 1.660 3.287 0.0010 -0.1398 -0.0243 703CLA CLA58730 5.728 6.917 2.064 0.2953 -0.2875 -0.0882 704CLA CLA58731 2.666 6.885 1.673 0.0822 0.0570 -0.2485 705CLA CLA58732 0.718 11.725 2.404 0.1402 -0.0537 0.2174 706CLA CLA58733 9.586 10.661 1.074 -0.1819 -0.3273 0.6059 707CLA CLA58734 1.506 2.000 1.286 -0.1576 0.3953 -0.1152 708CLA CLA58735 10.588 7.972 2.595 -0.3081 0.0849 0.0296 709CLA CLA58736 8.555 4.309 8.732 -0.3035 0.0349 0.0387 710CLA CLA58737 8.006 1.992 3.342 -0.1358 0.3934 0.0355 711CLA CLA58738 8.342 1.524 10.220 -0.0780 -0.1139 0.4202 712CLA CLA58739 8.043 2.559 11.871 0.2792 -0.1681 -0.0280 713CLA CLA58740 11.303 1.017 11.523 -0.2540 0.2155 -0.5207 714CLA CLA58741 8.010 0.103 11.641 -0.2703 -0.3476 -0.1812 715CLA CLA58742 0.261 11.797 0.803 -0.0879 0.2982 0.0431 716CLA CLA58743 1.767 10.924 11.554 -0.2276 0.0017 0.2095 717CLA CLA58744 6.371 6.129 9.277 0.0058 -0.3795 0.0646 718CLA CLA58745 0.838 7.302 3.389 0.0217 0.5211 -0.3682 719CLA CLA58746 1.941 5.159 12.685 -0.0799 0.0314 0.1522 720CLA CLA58747 0.272 4.685 2.361 0.1226 0.2629 0.0945 721CLA CLA58748 1.218 7.116 0.936 -0.3722 -0.2460 -0.3972 722CLA CLA58749 1.831 5.392 3.252 -0.3049 0.0618 0.2298 723CLA CLA58750 5.497 10.679 9.807 -0.2932 0.2257 0.2512 724CLA CLA58751 9.819 2.765 12.193 -0.3216 -0.1856 0.0436 725CLA CLA58752 3.502 8.111 2.863 0.4114 0.1680 0.0445 726CLA CLA58753 3.592 7.415 10.107 -0.0533 0.0396 -0.2501 727TIP3 OH258754 6.192 5.082 3.137 -0.2667 -0.2582 0.7945 727TIP3 H158755 6.248 5.111 3.208 0.1914 0.7692 0.0373 727TIP3 H258756 6.170 5.161 3.089 -0.5358 -0.9289 -0.2296 728TIP3 OH258757 7.324 5.468 8.663 0.4340 0.1602 -0.6224 728TIP3 H158758 7.291 5.558 8.659 0.2359 0.1399 0.2805 728TIP3 H258759 7.357 5.450 8.575 -0.4419 0.7686 -1.0905 729TIP3 OH258760 8.348 5.311 1.298 -0.3124 -0.1081 0.0592 729TIP3 H158761 8.292 5.382 1.266 1.2651 1.7407 1.1564 729TIP3 H258762 8.435 5.334 1.266 0.3326 -1.2551 0.9311 730TIP3 OH258763 6.394 2.835 3.208 -0.1625 0.1456 0.1271 730TIP3 H158764 6.320 2.829 3.269 1.0872 -4.1104 1.5835 730TIP3 H258765 6.360 2.802 3.125 -0.2283 -0.7512 0.4965 731TIP3 OH258766 2.748 5.627 3.434 0.4017 -0.3762 0.5614 731TIP3 H158767 2.828 5.611 3.385 0.8763 -0.7584 1.4369 731TIP3 H258768 2.685 5.657 3.369 0.8329 -1.4376 -0.3727 732TIP3 OH258769 0.781 2.858 0.472 0.6807 -0.4103 -0.0949 732TIP3 H158770 0.829 2.879 0.392 -0.5969 -1.2625 -1.1424 732TIP3 H258771 0.711 2.924 0.476 0.2232 -0.8857 -0.1603 733TIP3 OH258772 10.251 6.757 3.603 -0.3858 -0.1425 0.2938 733TIP3 H158773 10.257 6.670 3.564 1.6109 0.1469 -0.1457 733TIP3 H258774 10.327 6.805 3.568 -0.6320 1.3200 1.6245 734TIP3 OH258775 0.801 1.499 3.271 0.0782 -0.2160 0.0498 734TIP3 H158776 0.750 1.515 3.191 0.3425 0.1314 -0.0551 734TIP3 H258777 0.821 1.587 3.304 1.1272 -0.3285 -0.2505 735TIP3 OH258778 8.991 0.420 10.879 -0.4629 0.0463 0.1693 735TIP3 H158779 8.973 0.326 10.881 -0.6277 0.0715 1.5974 735TIP3 H258780 9.071 0.430 10.931 0.7008 0.5072 -1.6472 736TIP3 OH258781 1.617 7.354 4.011 -0.2448 0.2748 -0.2274 736TIP3 H158782 1.564 7.420 3.967 -1.0297 0.9113 1.5849 736TIP3 H258783 1.701 7.397 4.026 -0.7212 0.8491 0.8609 737TIP3 OH258784 10.904 4.616 0.330 0.6370 0.2252 -0.1763 737TIP3 H158785 10.821 4.576 0.356 1.8965 -2.3156 0.1948 737TIP3 H258786 10.878 4.689 0.273 -1.8817 0.7033 1.3989 738TIP3 OH258787 6.204 1.038 0.547 -0.2411 0.6710 0.5697 738TIP3 H158788 6.192 1.103 0.617 1.5010 1.0678 0.5440 738TIP3 H258789 6.297 1.017 0.550 -0.3662 -0.1798 -0.8877 739TIP3 OH258790 1.038 10.809 0.149 -0.3459 0.2737 0.0934 739TIP3 H158791 1.067 10.839 0.063 1.8853 1.2010 1.0926 739TIP3 H258792 0.957 10.857 0.165 -0.2027 0.9267 -1.0350 740TIP3 OH258793 9.071 10.912 10.996 0.0264 0.0489 0.2918 740TIP3 H158794 9.061 10.976 10.925 0.4211 -1.3870 -1.1052 740TIP3 H258795 9.056 10.827 10.954 -0.9896 -0.7687 2.2075 741TIP3 OH258796 4.653 2.854 12.016 0.7089 -0.5685 0.4037 741TIP3 H158797 4.636 2.822 12.105 -1.7150 -1.0323 -0.1484 741TIP3 H258798 4.680 2.777 11.967 0.4158 -0.6493 0.3670 742TIP3 OH258799 7.108 3.768 2.837 -0.0549 -0.2132 -0.1697 742TIP3 H158800 7.199 3.753 2.860 -0.3705 -2.5878 -0.1564 742TIP3 H258801 7.097 3.722 2.754 -1.3555 -0.5021 0.1370 743TIP3 OH258802 6.673 5.258 12.229 0.5586 -0.1928 -0.2917 743TIP3 H158803 6.633 5.189 12.176 -1.5234 -0.2388 1.2231 743TIP3 H258804 6.602 5.319 12.246 0.7330 -0.7679 3.3735 744TIP3 OH258805 3.694 2.348 10.237 -0.0854 -0.3935 -0.0986 744TIP3 H158806 3.636 2.366 10.311 0.2755 -1.9076 0.5973 744TIP3 H258807 3.774 2.396 10.257 -0.3876 0.0927 -0.0538 745TIP3 OH258808 5.655 7.255 4.552 0.1967 0.1634 0.2413 745TIP3 H158809 5.702 7.189 4.501 0.6963 -0.9283 2.0177 745TIP3 H258810 5.714 7.276 4.624 -1.4570 -0.2657 1.8122 746TIP3 OH258811 2.581 1.225 9.277 -0.1226 -0.3548 0.2784 746TIP3 H158812 2.508 1.252 9.333 -0.2123 -0.7450 0.3473 746TIP3 H258813 2.658 1.233 9.333 -0.2855 -1.3589 0.6585 747TIP3 OH258814 4.007 4.277 3.391 -0.1413 0.0183 0.0737 747TIP3 H158815 4.000 4.307 3.300 -0.2082 -1.0185 -0.2728 747TIP3 H258816 4.053 4.193 3.385 0.1655 0.1085 1.0340 748TIP3 OH258817 8.943 4.091 0.207 -0.0127 -0.1246 0.0919 748TIP3 H158818 9.031 4.125 0.227 0.0210 -0.3605 0.3442 748TIP3 H258819 8.919 4.135 0.126 -0.0004 0.5718 0.4563 749TIP3 OH258820 7.688 3.951 8.873 0.2197 -0.3934 -0.0858 749TIP3 H158821 7.783 3.950 8.864 0.5029 2.2638 1.4951 749TIP3 H258822 7.655 3.959 8.784 1.7230 2.7696 -0.4683 750TIP3 OH258823 8.663 10.631 9.826 0.0975 0.0864 -0.5896 750TIP3 H158824 8.742 10.668 9.788 -0.1740 0.4153 -0.8427 750TIP3 H258825 8.599 10.634 9.755 -0.3913 0.6274 -0.1384 751TIP3 OH258826 10.158 6.974 11.381 -0.0864 -0.2315 -0.3502 751TIP3 H158827 10.120 6.988 11.294 -0.5928 0.5062 -0.0229 751TIP3 H258828 10.142 7.057 11.427 1.6424 -0.0018 -0.0869 752TIP3 OH258829 3.644 8.399 2.843 0.5203 -0.4404 -0.0805 752TIP3 H158830 3.601 8.315 2.861 1.4943 -0.6881 1.2547 752TIP3 H258831 3.678 8.427 2.928 -0.2024 1.5649 -0.3984 753TIP3 OH258832 10.368 1.005 12.271 0.4529 0.2382 -0.4211 753TIP3 H158833 10.353 1.084 12.218 1.3427 0.3839 -0.4678 753TIP3 H258834 10.411 1.036 12.350 1.2856 -0.2521 -0.6676 754TIP3 OH258835 5.559 7.004 9.695 0.4173 -0.0655 -0.3996 754TIP3 H158836 5.574 7.057 9.773 -3.0226 1.0957 -0.3867 754TIP3 H258837 5.574 6.914 9.724 -0.2171 0.3878 1.4331 755TIP3 OH258838 2.186 0.542 1.347 -0.0141 -0.3981 0.0767 755TIP3 H158839 2.102 0.576 1.376 0.6694 0.0498 1.6602 755TIP3 H258840 2.227 0.508 1.426 0.5802 -2.2130 -0.9648 756TIP3 OH258841 11.134 2.582 4.765 0.2378 -0.7760 -0.1199 756TIP3 H158842 11.053 2.531 4.774 0.1203 -0.3249 1.7952 756TIP3 H258843 11.121 2.632 4.684 -0.2028 -2.7327 -1.3353 757TIP3 OH258844 6.791 10.152 2.331 0.3932 -0.4400 -0.3386 757TIP3 H158845 6.733 10.159 2.256 -1.3603 3.5730 1.0786 757TIP3 H258846 6.851 10.226 2.322 0.9313 -0.5684 1.5717 758TIP3 OH258847 3.021 2.865 10.321 -0.5229 -0.0625 0.0159 758TIP3 H158848 3.081 2.802 10.361 -1.4213 -0.4775 0.7453 758TIP3 H258849 2.948 2.872 10.382 -1.6185 -0.2019 -1.2129 759TIP3 OH258850 11.627 6.411 1.310 -0.6798 0.2754 0.4390 759TIP3 H158851 11.546 6.447 1.346 0.0877 0.0740 2.4539 759TIP3 H258852 11.604 6.320 1.288 -1.7660 1.0089 -1.8224 760TIP3 OH258853 8.731 11.664 11.622 0.0512 -0.1615 -0.1292 760TIP3 H158854 8.689 11.581 11.645 0.1467 0.0711 0.9316 760TIP3 H258855 8.684 11.694 11.544 0.0570 -1.2351 -0.5642 761TIP3 OH258856 6.044 4.504 2.939 0.1094 0.1969 0.0692 761TIP3 H158857 5.986 4.542 3.005 -2.1009 1.1527 -2.2465 761TIP3 H258858 6.035 4.410 2.950 0.8611 0.2927 1.9331 762TIP3 OH258859 2.642 8.078 0.346 -0.2770 -0.0472 0.2292 762TIP3 H158860 2.675 8.145 0.406 -1.4863 1.3233 -0.5755 762TIP3 H258861 2.631 8.000 0.401 0.8425 0.4871 1.2652 763TIP3 OH258862 7.564 2.213 11.303 0.0396 0.8271 0.5105 763TIP3 H158863 7.627 2.253 11.243 -1.0853 1.2626 -0.4180 763TIP3 H258864 7.616 2.151 11.355 1.4543 2.0975 0.6633 764TIP3 OH258865 2.234 1.015 1.737 0.2422 0.2504 -0.6184 764TIP3 H158866 2.282 1.017 1.655 -0.5645 1.5137 -1.0909 764TIP3 H258867 2.193 0.928 1.740 -0.6078 0.5700 -2.0975 765TIP3 OH258868 2.241 9.944 4.656 0.5107 0.7719 0.2356 765TIP3 H158869 2.301 10.008 4.619 -0.5381 0.4476 -2.2529 765TIP3 H258870 2.283 9.859 4.640 0.8292 0.7097 1.3827 766TIP3 OH258871 9.712 6.499 0.170 0.5194 -0.1321 -0.1020 766TIP3 H158872 9.677 6.411 0.182 -0.0520 -0.2319 -2.1939 766TIP3 H258873 9.797 6.497 0.214 0.4111 -1.6497 0.0955 767TIP3 OH258874 9.642 2.046 2.969 -0.7444 -1.1289 0.3345 767TIP3 H158875 9.609 2.132 2.940 -1.2717 -1.7156 -0.8897 767TIP3 H258876 9.644 2.052 3.064 -2.7520 -0.4409 0.3829 768TIP3 OH258877 8.954 3.056 12.960 -0.0048 0.5794 -0.4044 768TIP3 H158878 8.931 3.143 12.927 -0.6301 0.0554 -1.4293 768TIP3 H258879 8.935 2.998 12.886 0.6521 -0.3933 0.1790 769TIP3 OH258880 2.986 0.798 10.866 0.1981 0.1546 -0.3042 769TIP3 H158881 2.917 0.863 10.850 0.1401 1.1518 3.2103 769TIP3 H258882 3.064 0.835 10.826 -0.3518 1.2085 -0.4295 770TIP3 OH258883 9.350 3.043 3.525 0.1902 0.3787 -0.0579 770TIP3 H158884 9.358 3.121 3.470 0.0830 0.2578 -0.2464 770TIP3 H258885 9.296 2.982 3.474 0.4836 0.0838 -0.0239 771TIP3 OH258886 11.253 8.297 11.695 0.0648 0.3842 -0.1504 771TIP3 H158887 11.189 8.282 11.625 -0.0273 -0.0337 0.0213 771TIP3 H258888 11.201 8.335 11.766 0.1845 0.9360 -0.3591 772TIP3 OH258889 0.729 10.412 1.923 0.3606 -0.0672 -0.2395 772TIP3 H158890 0.810 10.364 1.940 0.0281 -0.1293 1.3844 772TIP3 H258891 0.752 10.504 1.935 0.1520 -0.0998 0.4450 773TIP3 OH258892 10.763 6.506 12.533 0.0019 -0.3234 -0.1198 773TIP3 H158893 10.705 6.562 12.481 0.6102 0.7687 0.3420 773TIP3 H258894 10.726 6.510 12.622 1.0727 0.8615 0.3083 774TIP3 OH258895 7.731 11.134 11.000 -0.4918 0.4764 -0.0941 774TIP3 H158896 7.742 11.223 11.033 -1.3125 1.0789 -1.4025 774TIP3 H258897 7.764 11.136 10.911 1.0601 -0.9704 0.4035 775TIP3 OH258898 1.951 0.748 12.697 -0.4179 -0.1416 0.2967 775TIP3 H158899 1.972 0.655 12.687 -1.1121 -0.2774 0.0023 775TIP3 H258900 1.931 0.758 12.790 2.6411 0.3833 0.9969 776TIP3 OH258901 9.208 5.793 4.236 -0.3920 0.4366 -0.0485 776TIP3 H158902 9.299 5.820 4.233 -0.9915 2.5609 -1.6773 776TIP3 H258903 9.190 5.759 4.148 -0.6708 -1.9337 0.8654 777TIP3 OH258904 5.383 11.591 2.109 -0.0774 -0.1879 -0.4527 777TIP3 H158905 5.304 11.581 2.161 0.6139 -0.4863 0.5699 777TIP3 H258906 5.452 11.551 2.162 0.9281 0.8903 -0.8887 778TIP3 OH258907 2.382 6.491 3.507 -0.0737 -1.1303 0.3968 778TIP3 H158908 2.331 6.428 3.558 -1.6031 1.6379 2.5374 778TIP3 H258909 2.443 6.529 3.569 -0.4225 0.7533 -0.3398 779TIP3 OH258910 2.510 7.693 8.970 0.2921 0.2899 -0.1916 779TIP3 H158911 2.590 7.744 8.979 1.1384 -0.9730 -0.3305 779TIP3 H258912 2.534 7.605 9.002 -1.8407 0.6186 2.6877 780TIP3 OH258913 6.026 8.770 3.819 -0.6835 -0.3525 0.4015 780TIP3 H158914 6.108 8.728 3.843 -0.9597 -0.8791 0.4404 780TIP3 H258915 6.027 8.854 3.865 0.1630 -0.0228 -0.1827 781TIP3 OH258916 0.615 7.717 1.312 0.4996 -0.1537 0.2465 781TIP3 H158917 0.531 7.722 1.357 1.0066 -2.3012 1.5477 781TIP3 H258918 0.669 7.783 1.355 -0.4229 1.1903 -0.5507 782TIP3 OH258919 5.707 3.284 10.514 0.3152 -0.2581 -0.0859 782TIP3 H158920 5.753 3.364 10.540 -0.7757 -0.1019 1.5420 782TIP3 H258921 5.629 3.282 10.570 -1.0287 -1.1420 -1.8944 783TIP3 OH258922 3.635 0.496 0.709 -0.5979 0.1122 0.0987 783TIP3 H158923 3.622 0.516 0.616 0.8576 1.1756 0.0911 783TIP3 H258924 3.557 0.447 0.734 -1.7548 1.1631 -1.2841 784TIP3 OH258925 0.734 4.917 2.027 -0.1875 0.1279 0.3727 784TIP3 H158926 0.723 4.920 1.932 0.5539 -1.3542 0.2258 784TIP3 H258927 0.826 4.941 2.042 0.2228 -1.4851 0.5650 785TIP3 OH258928 5.551 4.304 2.055 0.3576 -0.5171 -0.4132 785TIP3 H158929 5.497 4.267 2.125 -2.9757 3.9366 -0.2124 785TIP3 H258930 5.622 4.349 2.101 -0.5949 0.5961 -0.0050 786TIP3 OH258931 1.549 6.508 2.333 0.2884 0.0567 0.2457 786TIP3 H158932 1.564 6.588 2.282 -1.5032 1.2730 1.5314 786TIP3 H258933 1.480 6.462 2.286 0.1404 0.1044 0.4171 787TIP3 OH258934 1.538 7.766 12.013 0.1585 0.3155 0.1733 787TIP3 H158935 1.608 7.809 12.062 -0.2861 0.4586 0.6925 787TIP3 H258936 1.546 7.802 11.924 0.6272 0.4648 0.2730 788TIP3 OH258937 0.676 9.246 9.174 0.2917 -0.7929 0.0089 788TIP3 H158938 0.661 9.259 9.080 -1.3997 -0.2672 0.3215 788TIP3 H258939 0.622 9.312 9.216 2.3610 0.1292 1.3583 789TIP3 OH258940 2.315 10.740 10.031 0.0941 -0.7659 0.1910 789TIP3 H158941 2.311 10.819 10.085 0.1136 0.4649 -1.5008 789TIP3 H258942 2.402 10.703 10.048 1.1541 1.0725 -0.9048 790TIP3 OH258943 6.049 7.373 8.887 -0.0722 -0.3372 -0.9020 790TIP3 H158944 6.008 7.325 8.959 1.0539 0.8627 0.6123 790TIP3 H258945 6.136 7.333 8.878 -0.3376 -0.7138 -1.8510 791TIP3 OH258946 5.775 8.808 12.576 -0.2235 -0.0469 -0.2947 791TIP3 H158947 5.793 8.902 12.578 1.2074 -0.2989 1.4669 791TIP3 H258948 5.833 8.774 12.507 0.3569 0.1804 0.0722 792TIP3 OH258949 4.638 4.559 11.219 -0.0530 0.3372 -0.4494 792TIP3 H158950 4.715 4.524 11.175 0.9054 -0.4214 1.7202 792TIP3 H258951 4.565 4.507 11.185 0.7394 -0.6552 -0.6497 793TIP3 OH258952 9.671 9.141 1.224 0.1494 -0.3083 0.4796 793TIP3 H158953 9.662 9.216 1.282 0.1252 0.0632 0.0029 793TIP3 H258954 9.739 9.087 1.264 -0.3658 -0.4160 1.2264 794TIP3 OH258955 1.475 7.234 9.008 0.2247 0.3804 0.1991 794TIP3 H158956 1.433 7.267 9.087 2.4092 1.0974 1.1385 794TIP3 H258957 1.552 7.187 9.039 0.8414 0.2168 -1.4760 795TIP3 OH258958 0.210 8.240 4.035 0.1388 -0.1628 0.2337 795TIP3 H158959 0.210 8.247 4.130 0.1203 1.3518 0.1511 795TIP3 H258960 0.261 8.161 4.016 0.9385 0.0342 1.4648 796TIP3 OH258961 10.822 6.207 1.496 -0.5118 0.4976 0.3956 796TIP3 H158962 10.798 6.223 1.404 -0.8097 -0.3917 0.3071 796TIP3 H258963 10.742 6.228 1.545 -0.2697 1.2381 0.4942 797TIP3 OH258964 10.682 1.846 1.071 -0.4899 0.3838 -0.0284 797TIP3 H158965 10.699 1.817 1.160 0.0269 -0.6227 -0.4401 797TIP3 H258966 10.594 1.815 1.051 -0.7176 0.8561 0.2172 798TIP3 OH258967 2.943 3.460 9.059 -0.4210 0.4136 0.1819 798TIP3 H158968 2.943 3.543 9.013 1.3524 0.2129 -0.2835 798TIP3 H258969 2.867 3.413 9.025 -0.7191 1.3519 -0.4796 799TIP3 OH258970 6.992 10.321 1.418 -0.0835 -0.0297 0.2801 799TIP3 H158971 6.934 10.389 1.384 1.1731 1.6267 1.2984 799TIP3 H258972 6.940 10.241 1.414 -2.1027 1.2082 0.3187 800TIP3 OH258973 10.449 0.424 10.845 0.4479 -0.4512 -0.1119 800TIP3 H158974 10.511 0.367 10.800 -1.3029 -0.7328 -2.3550 800TIP3 H258975 10.468 0.512 10.812 0.2202 -0.4174 -0.1608 801TIP3 OH258976 6.868 1.497 0.648 -0.3768 -0.0730 0.0384 801TIP3 H158977 6.893 1.576 0.694 -1.8766 1.2468 -1.2780 801TIP3 H258978 6.947 1.468 0.602 0.0453 0.9893 0.0856 802TIP3 OH258979 6.872 1.052 1.141 -0.2619 -0.6145 0.2380 802TIP3 H158980 6.841 1.049 1.050 0.9572 -0.2885 -0.2054 802TIP3 H258981 6.792 1.056 1.193 -0.9635 0.9505 -0.8788 803TIP3 OH258982 4.947 0.818 2.617 -0.6561 -0.4150 0.2148 803TIP3 H158983 4.985 0.737 2.583 1.4651 -0.4916 2.5275 803TIP3 H258984 4.973 0.885 2.554 -1.2620 -1.2645 -0.9928 804TIP3 OH258985 5.847 3.052 3.057 0.5287 0.5194 0.4696 804TIP3 H158986 5.765 3.010 3.084 0.6745 1.0538 1.8001 804TIP3 H258987 5.844 3.051 2.961 -0.7214 -0.0584 0.4959 805TIP3 OH258988 5.685 3.255 9.225 -0.6081 -0.2016 -0.6183 805TIP3 H158989 5.636 3.236 9.145 0.5302 0.0677 -1.3919 805TIP3 H258990 5.772 3.281 9.195 -0.8713 2.3330 0.5919 806TIP3 OH258991 4.264 7.946 2.051 0.2769 -1.1349 0.5261 806TIP3 H158992 4.265 8.038 2.023 -0.9878 -1.1159 0.4697 806TIP3 H258993 4.289 7.949 2.143 -1.0215 -0.5712 0.8810 807TIP3 OH258994 3.156 4.579 12.621 0.4619 0.1444 0.6394 807TIP3 H158995 3.230 4.530 12.586 -1.1289 -0.9487 -1.3746 807TIP3 H258996 3.084 4.516 12.623 -1.9205 2.4215 -2.8787 808TIP3 OH258997 1.155 3.144 12.991 0.0553 0.0856 -0.3684 808TIP3 H158998 1.190 3.115 13.076 0.4191 0.7499 -0.2792 808TIP3 H258999 1.212 3.103 12.926 -0.7341 -1.1062 -0.3378 809TIP3 OH259000 1.391 3.998 4.410 -0.1351 0.7785 -0.2724 809TIP3 H159001 1.338 3.923 4.437 1.1272 -0.6852 -1.6756 809TIP3 H259002 1.327 4.064 4.382 -1.2753 0.3841 1.2447 810TIP3 OH259003 0.546 11.488 1.303 -0.3290 0.4117 -0.1418 810TIP3 H159004 0.541 11.401 1.265 0.0655 -0.4822 1.7468 810TIP3 H259005 0.458 11.506 1.336 -1.3848 2.2394 -3.4620 811TIP3 OH259006 2.661 2.897 12.909 -0.2494 0.4066 0.1346 811TIP3 H159007 2.737 2.894 12.967 -1.2120 -0.6587 1.4098 811TIP3 H259008 2.603 2.828 12.942 -1.2718 0.4229 -1.5091 812TIP3 OH259009 0.412 11.392 9.756 -0.0050 -0.4806 0.0256 812TIP3 H159010 0.493 11.443 9.762 0.1091 -0.7728 1.3509 812TIP3 H259011 0.433 11.323 9.693 0.4800 -0.0152 -0.3307 813TIP3 OH259012 1.959 2.692 11.518 -0.2540 0.4125 0.0415 813TIP3 H159013 1.985 2.677 11.609 1.2452 0.1152 -0.4149 813TIP3 H259014 1.997 2.777 11.497 0.7474 -0.2230 -0.7736 814TIP3 OH259015 8.570 1.162 11.167 -0.3429 0.4774 0.2421 814TIP3 H159016 8.627 1.091 11.137 0.2331 1.2441 -0.4940 814TIP3 H259017 8.615 1.199 11.243 0.8226 1.9059 -1.0861 815TIP3 OH259018 3.494 2.423 11.754 0.4356 0.5052 -0.2208 815TIP3 H159019 3.525 2.479 11.826 1.8758 0.1782 -0.5499 815TIP3 H259020 3.435 2.480 11.703 1.9693 1.8038 -0.6311 816TIP3 OH259021 0.970 4.974 1.176 0.3654 -0.3731 -0.7213 816TIP3 H159022 0.960 5.062 1.140 -1.0520 -0.4157 -0.4819 816TIP3 H259023 0.882 4.937 1.175 0.4054 -0.7354 1.8431 817TIP3 OH259024 6.824 4.440 12.122 -0.0169 0.5470 -0.2936 817TIP3 H159025 6.762 4.444 12.049 0.5786 -1.9236 -1.0481 817TIP3 H259026 6.870 4.523 12.118 -1.5706 1.4293 -1.2703 818TIP3 OH259027 6.154 4.546 12.305 -0.2890 -0.2598 -0.4494 818TIP3 H159028 6.101 4.468 12.320 -1.0422 0.0398 -1.4758 818TIP3 H259029 6.161 4.553 12.210 2.4280 -0.8247 -0.3791 819TIP3 OH259030 8.889 1.015 8.818 -0.0244 0.3876 0.0270 819TIP3 H159031 8.975 0.975 8.833 -0.6766 -1.0416 0.1015 819TIP3 H259032 8.828 0.942 8.816 -0.9683 1.1442 -2.3164 820TIP3 OH259033 6.403 8.822 1.705 0.5022 -0.2598 -0.1438 820TIP3 H159034 6.439 8.767 1.636 -1.9849 -1.6814 -0.4037 820TIP3 H259035 6.323 8.858 1.668 0.8989 1.7996 0.8322 821TIP3 OH259036 8.787 5.383 9.293 0.0206 0.0257 -0.3739 821TIP3 H159037 8.802 5.406 9.384 -1.9497 -0.0503 0.0093 821TIP3 H259038 8.764 5.290 9.295 -0.7670 0.1962 -0.8364 822TIP3 OH259039 7.774 3.702 1.295 0.3973 -0.0254 0.6738 822TIP3 H159040 7.759 3.797 1.290 -0.2088 -0.1261 0.4275 822TIP3 H259041 7.751 3.670 1.207 0.4523 -0.4151 0.8002 823TIP3 OH259042 8.754 7.929 2.616 -0.4909 0.1208 -1.0685 823TIP3 H159043 8.764 7.897 2.526 0.2014 -1.3166 -0.5160 823TIP3 H259044 8.660 7.924 2.633 -0.4834 -0.9181 -1.2715 824TIP3 OH259045 7.948 7.160 11.895 0.6846 0.0808 0.4428 824TIP3 H159046 8.006 7.229 11.929 -0.9775 1.5415 0.4494 824TIP3 H259047 7.995 7.125 11.819 1.4554 1.4611 0.2453 825TIP3 OH259048 11.468 8.152 8.613 0.2013 -0.1263 -0.3148 825TIP3 H159049 11.416 8.073 8.598 -2.6685 1.8566 -1.7253 825TIP3 H259050 11.555 8.130 8.581 -1.0609 -2.0349 -2.7634 826TIP3 OH259051 10.166 11.217 11.466 0.4379 0.2108 -0.3332 826TIP3 H159052 10.164 11.176 11.380 1.3257 -0.0729 -0.2229 826TIP3 H259053 10.169 11.144 11.528 -1.0185 0.3853 -0.0072 827TIP3 OH259054 11.424 5.323 8.755 -0.1244 -0.5668 -0.1800 827TIP3 H159055 11.441 5.234 8.785 -0.7691 -0.2058 1.3292 827TIP3 H259056 11.336 5.343 8.787 -0.1837 0.4417 -0.9168 828TIP3 OH259057 0.737 9.601 0.223 0.8940 -0.0629 -0.0309 828TIP3 H159058 0.813 9.570 0.173 0.5713 -1.5932 0.3501 828TIP3 H259059 0.669 9.613 0.158 1.8768 3.0369 -0.6377 829TIP3 OH259060 5.055 0.595 13.155 -0.1663 0.2560 -0.4820 829TIP3 H159061 5.093 0.664 13.102 -1.9174 0.8456 -1.0269 829TIP3 H259062 4.983 0.637 13.201 0.0058 -0.7493 0.7717 830TIP3 OH259063 2.604 1.506 12.809 0.3514 -0.3330 -0.0568 830TIP3 H159064 2.600 1.566 12.734 -0.7963 0.3744 0.5444 830TIP3 H259065 2.518 1.465 12.812 1.3366 -2.6419 -0.9135 831TIP3 OH259066 1.618 0.572 3.229 -0.6220 -0.4801 0.1485 831TIP3 H159067 1.550 0.532 3.175 -1.4133 -0.3468 1.0231 831TIP3 H259068 1.640 0.504 3.293 -0.6311 -0.1773 0.4712 832TIP3 OH259069 8.944 11.176 2.565 -0.3105 -0.6892 -0.0912 832TIP3 H159070 8.990 11.198 2.484 -3.2368 -2.1839 -2.3707 832TIP3 H259071 8.973 11.242 2.628 2.1899 0.4941 -2.2772 833TIP3 OH259072 10.779 5.142 10.238 0.0077 -0.4101 0.3078 833TIP3 H159073 10.854 5.140 10.298 0.4098 -1.3869 -0.2097 833TIP3 H259074 10.817 5.159 10.152 -0.6498 1.9329 0.3974 834TIP3 OH259075 8.519 5.529 1.983 0.0965 -0.6466 -0.0105 834TIP3 H159076 8.545 5.487 1.900 1.2106 0.0215 -0.0173 834TIP3 H259077 8.475 5.610 1.956 -1.0510 -1.2345 0.0303 835TIP3 OH259078 7.977 10.181 11.733 0.1293 0.1473 0.1566 835TIP3 H159079 8.025 10.262 11.750 -0.1850 0.1447 1.1484 835TIP3 H259080 8.043 10.112 11.742 -0.0011 0.1592 1.2830 836TIP3 OH259081 6.303 4.132 2.891 0.7442 0.4954 -0.2094 836TIP3 H159082 6.335 4.115 2.980 2.1612 -0.6477 -0.8838 836TIP3 H259083 6.287 4.226 2.888 -2.7092 0.1564 2.2870 837TIP3 OH259084 1.085 10.421 12.809 0.1935 -0.0208 -0.1350 837TIP3 H159085 1.119 10.331 12.806 0.9267 0.2519 -0.1330 837TIP3 H259086 1.163 10.476 12.808 -0.2628 0.6607 -1.6995 838TIP3 OH259087 10.453 11.224 2.439 0.0381 -0.3920 -0.4788 838TIP3 H159088 10.533 11.267 2.470 0.5125 -1.6536 0.1182 838TIP3 H259089 10.481 11.136 2.414 -1.1845 -0.9209 -0.0720 839TIP3 OH259090 5.780 1.210 12.349 0.2989 0.4065 -0.3114 839TIP3 H159091 5.708 1.157 12.382 -0.2704 0.8615 -0.8070 839TIP3 H259092 5.851 1.147 12.335 -0.4229 -0.2657 -1.0490 840TIP3 OH259093 8.483 3.572 9.516 -0.1188 -0.2102 -0.0285 840TIP3 H159094 8.488 3.651 9.570 1.0693 -0.2026 -0.1339 840TIP3 H259095 8.509 3.501 9.576 -1.1018 -0.5291 0.0447 841TIP3 OH259096 2.196 1.054 1.004 -0.2492 -0.4782 0.0597 841TIP3 H159097 2.264 1.003 0.959 -0.1927 0.3583 -0.8491 841TIP3 H259098 2.241 1.133 1.034 -0.3644 -0.8703 1.3392 842TIP3 OH259099 5.021 3.047 0.285 0.4908 -0.3257 -0.5482 842TIP3 H159100 5.013 3.117 0.220 3.5190 -1.6706 -2.6056 842TIP3 H259101 4.977 2.972 0.245 1.5920 -0.9208 -0.6758 843TIP3 OH259102 9.463 4.714 1.968 0.2687 0.8193 0.4987 843TIP3 H159103 9.531 4.778 1.950 0.9254 -0.1062 -0.4198 843TIP3 H259104 9.492 4.670 2.048 1.2997 -0.2301 -0.4048 844TIP3 OH259105 1.900 4.306 10.981 -0.6719 0.1664 -0.1856 844TIP3 H159106 1.962 4.289 10.910 -2.2005 -0.7184 -1.3517 844TIP3 H259107 1.846 4.379 10.949 -1.2517 -0.1122 0.1377 845TIP3 OH259108 8.758 1.194 10.826 0.5989 0.5456 -0.0052 845TIP3 H159109 8.763 1.108 10.868 1.9101 -0.8648 -2.7857 845TIP3 H259110 8.718 1.250 10.892 0.5022 -1.9652 2.2595 846TIP3 OH259111 2.079 0.212 8.994 -0.2231 -0.0378 -0.1378 846TIP3 H159112 2.074 0.308 8.994 0.2787 -0.0043 0.2627 846TIP3 H259113 2.133 0.191 8.917 0.5559 0.0675 0.3646 847TIP3 OH259114 3.420 3.973 12.658 0.5808 0.5634 -0.1211 847TIP3 H159115 3.364 3.898 12.677 0.4061 1.0570 1.5064 847TIP3 H259116 3.359 4.044 12.639 0.7463 0.3182 -1.6715 848TIP3 OH259117 7.403 6.617 9.676 0.3672 -0.7257 0.1111 848TIP3 H159118 7.395 6.523 9.694 -1.1689 -0.8222 -0.9030 848TIP3 H259119 7.313 6.648 9.668 0.8191 1.0090 1.1303 849TIP3 OH259120 6.758 8.472 4.228 0.2516 0.2142 -0.0583 849TIP3 H159121 6.824 8.515 4.174 0.5052 0.0273 0.0981 849TIP3 H259122 6.783 8.379 4.227 0.2259 0.2002 0.3284 850TIP3 OH259123 1.611 5.745 9.781 0.5890 0.2753 0.3151 850TIP3 H159124 1.575 5.697 9.856 0.2924 1.8501 1.2263 850TIP3 H259125 1.668 5.682 9.738 -1.1756 -1.4750 0.3845 851TIP3 OH259126 10.174 1.267 3.023 -0.3753 -0.0761 -0.2464 851TIP3 H159127 10.147 1.346 3.070 0.8858 -1.3403 2.8664 851TIP3 H259128 10.248 1.296 2.970 -0.2296 0.9438 0.4699 852TIP3 OH259129 3.303 5.039 10.880 0.1060 0.3934 0.0406 852TIP3 H159130 3.350 5.057 10.798 1.1548 2.4418 1.0304 852TIP3 H259131 3.362 4.983 10.930 0.1595 0.4737 0.0664 853TIP3 OH259132 7.283 3.697 1.775 -0.6081 0.5011 0.4992 853TIP3 H159133 7.253 3.639 1.845 -1.0965 -0.5479 -0.5548 853TIP3 H259134 7.250 3.657 1.695 1.5186 0.6248 -0.5176 854TIP3 OH259135 6.926 0.110 4.245 -0.2237 -0.0180 0.1796 854TIP3 H159136 6.927 0.188 4.189 -0.3188 -1.0974 -1.4153 854TIP3 H259137 7.019 0.087 4.256 -0.2087 0.1444 0.3934 855TIP3 OH259138 3.537 2.952 12.551 -0.0475 -0.1523 -0.3180 855TIP3 H159139 3.619 2.910 12.575 0.6566 0.3115 -1.7766 855TIP3 H259140 3.561 3.044 12.537 -0.8834 0.0502 -0.4745 856TIP3 OH259141 10.303 4.529 8.423 0.0853 -0.7335 -0.4213 856TIP3 H159142 10.247 4.603 8.397 0.7179 1.0933 2.9038 856TIP3 H259143 10.241 4.465 8.459 -0.1535 0.6506 1.8583 857TIP3 OH259144 1.255 10.834 3.963 0.7691 0.1290 -0.2159 857TIP3 H159145 1.268 10.753 4.014 -0.2833 -0.7814 -1.3280 857TIP3 H259146 1.166 10.861 3.986 -0.7826 -1.7146 -3.3383 858TIP3 OH259147 3.891 10.122 0.735 0.4356 0.1033 -0.3268 858TIP3 H159148 3.967 10.114 0.677 0.6104 -1.9228 0.0937 858TIP3 H259149 3.929 10.137 0.821 0.2585 0.9953 -0.3950 859TIP3 OH259150 4.422 10.825 0.364 -0.0401 -0.2734 1.0423 859TIP3 H159151 4.479 10.860 0.433 2.0394 1.2698 -1.2518 859TIP3 H259152 4.354 10.891 0.355 0.9822 0.7104 0.1645 860TIP3 OH259153 3.552 2.073 12.401 -0.1568 0.0367 0.2498 860TIP3 H159154 3.516 2.138 12.341 0.1420 2.6255 2.6440 860TIP3 H259155 3.600 2.012 12.346 -0.5788 1.7731 -2.1702 861TIP3 OH259156 9.498 6.480 12.035 0.4807 0.4720 0.0621 861TIP3 H159157 9.431 6.547 12.022 -0.2586 -0.4376 -1.1097 861TIP3 H259158 9.550 6.482 11.954 0.0095 -0.7929 -0.3031 862TIP3 OH259159 4.733 6.494 12.929 -0.1745 -0.4982 0.4775 862TIP3 H159160 4.693 6.504 13.016 -0.6709 -0.0724 0.2095 862TIP3 H259161 4.748 6.400 12.921 0.8355 -0.4475 1.4334 863TIP3 OH259162 11.800 2.342 3.243 -0.2993 0.2648 -0.4175 863TIP3 H159163 11.713 2.351 3.205 0.1600 2.1062 -1.1735 863TIP3 H259164 11.838 2.430 3.234 0.5818 0.2683 2.4808 864TIP3 OH259165 1.690 7.072 0.361 -0.5534 -0.5520 -0.2039 864TIP3 H159166 1.718 7.163 0.365 -0.3528 -0.6018 -0.4851 864TIP3 H259167 1.601 7.076 0.325 -0.2771 -0.5213 -0.8849 865TIP3 OH259168 5.870 3.826 0.191 0.2098 -0.5347 0.0627 865TIP3 H159169 5.962 3.853 0.181 -0.1750 1.1140 0.6054 865TIP3 H259170 5.831 3.845 0.106 -0.2997 1.8255 0.7396 866TIP3 OH259171 0.419 8.397 1.205 -0.8876 -0.6820 -0.7413 866TIP3 H159172 0.422 8.378 1.111 0.7220 0.1734 -0.8893 866TIP3 H259173 0.506 8.375 1.237 -1.3350 -0.6903 0.5058 867TIP3 OH259174 7.736 1.195 1.139 0.7688 0.1286 0.1140 867TIP3 H159175 7.773 1.266 1.087 -2.0169 1.8026 0.2593 867TIP3 H259176 7.718 1.126 1.075 0.6247 0.7772 -0.5541 868TIP3 OH259177 10.394 3.847 8.383 -0.8248 -0.2965 -0.0392 868TIP3 H159178 10.329 3.843 8.313 1.2166 -0.5429 -2.0518 868TIP3 H259179 10.403 3.756 8.413 1.6325 -1.1947 -2.9071 869TIP3 OH259180 6.725 0.516 2.669 0.3172 -0.4396 -0.4278 869TIP3 H159181 6.799 0.457 2.654 0.8543 -0.1049 0.8089 869TIP3 H259182 6.765 0.602 2.681 -0.1800 -0.3976 1.1135 870TIP3 OH259183 7.610 5.728 9.594 -0.1845 -0.0113 0.2418 870TIP3 H159184 7.667 5.653 9.576 0.1855 0.6382 -1.4569 870TIP3 H259185 7.661 5.804 9.566 -0.8842 0.8188 1.1536 871TIP3 OH259186 6.468 5.256 13.173 0.4056 0.1667 -0.3486 871TIP3 H159187 6.530 5.225 13.107 0.9378 -1.2370 0.7599 871TIP3 H259188 6.384 5.218 13.146 0.4669 0.2441 -0.6511 872TIP3 OH259189 5.523 6.092 0.245 0.8285 0.2021 0.3095 872TIP3 H159190 5.451 6.137 0.200 1.0530 0.4476 0.1947 872TIP3 H259191 5.600 6.110 0.191 0.9810 -0.0403 0.4461 873TIP3 OH259192 1.958 4.755 11.191 0.3585 0.1287 -0.5442 873TIP3 H159193 2.034 4.700 11.210 0.4117 0.8493 1.5390 873TIP3 H259194 1.993 4.827 11.139 0.6124 -0.8524 -1.7691 874TIP3 OH259195 8.759 5.301 11.781 -0.8450 -0.9995 -0.0323 874TIP3 H159196 8.727 5.255 11.704 -1.0130 2.1995 -2.0930 874TIP3 H259197 8.826 5.361 11.748 1.0714 -1.3508 2.8020 875TIP3 OH259198 0.857 3.454 1.199 -0.3151 -0.4261 0.2072 875TIP3 H159199 0.918 3.404 1.252 1.2593 0.7281 -0.4420 875TIP3 H259200 0.871 3.422 1.110 -0.6292 -0.1232 0.0467 876TIP3 OH259201 11.587 2.407 8.545 -0.1229 -0.4751 -1.0622 876TIP3 H159202 11.519 2.353 8.586 0.0963 -2.1847 -2.8274 876TIP3 H259203 11.545 2.446 8.469 0.2150 0.4892 -0.7742 877TIP3 OH259204 3.431 5.415 12.821 -0.0321 0.2527 -0.1234 877TIP3 H159205 3.430 5.377 12.909 1.1022 0.9534 0.2181 877TIP3 H259206 3.347 5.461 12.814 -0.7632 -1.0180 0.0213 878TIP3 OH259207 4.408 3.101 11.160 0.6358 0.0880 0.4335 878TIP3 H159208 4.322 3.139 11.140 0.7430 0.1753 0.1248 878TIP3 H259209 4.413 3.101 11.255 0.6013 0.7832 0.4440 879TIP3 OH259210 9.562 10.964 12.283 -0.2145 -0.4039 -0.2019 879TIP3 H159211 9.537 10.926 12.367 -0.9695 1.6238 0.5585 879TIP3 H259212 9.635 10.910 12.253 0.9900 -0.3752 2.4241 880TIP3 OH259213 7.063 7.670 13.023 0.2044 0.1345 -0.1922 880TIP3 H159214 6.993 7.628 12.974 1.4109 0.3515 -2.2090 880TIP3 H259215 7.142 7.649 12.974 1.3096 1.5740 0.8994 881TIP3 OH259216 0.284 8.110 2.965 -0.1572 -0.2954 -0.0616 881TIP3 H159217 0.313 8.063 3.043 1.4804 0.2336 -0.3081 881TIP3 H259218 0.189 8.101 2.965 -0.1021 -1.1708 1.4296 882TIP3 OH259219 5.348 0.122 3.196 -0.1383 -0.0767 -0.5190 882TIP3 H159220 5.318 0.036 3.225 -1.0473 -0.4121 -2.2940 882TIP3 H259221 5.443 0.120 3.209 0.0295 -1.8678 -1.7190 883TIP3 OH259222 3.425 0.553 12.039 0.1535 -0.1151 0.1109 883TIP3 H159223 3.475 0.635 12.044 1.5872 -0.9545 0.3587 883TIP3 H259224 3.489 0.485 12.063 -0.7675 -1.3973 -0.9167 884TIP3 OH259225 7.744 11.464 12.937 -0.0855 0.3532 -0.1186 884TIP3 H159226 7.808 11.448 13.007 -0.1481 0.2246 -0.0891 884TIP3 H259227 7.697 11.380 12.929 3.2132 -1.4700 -3.7800 885TIP3 OH259228 0.766 9.292 0.277 0.0752 -0.0715 -0.1127 885TIP3 H159229 0.760 9.387 0.273 -1.7179 -0.0010 2.1096 885TIP3 H259230 0.705 9.261 0.210 -1.0166 0.3976 0.6445 886TIP3 OH259231 4.593 5.991 0.399 0.4812 0.1008 0.4346 886TIP3 H159232 4.662 6.021 0.458 1.3709 -2.4221 0.7595 886TIP3 H259233 4.640 5.949 0.327 -0.6802 0.2116 -0.4026 887TIP3 OH259234 10.660 4.968 12.903 -0.1058 -0.2890 -0.6184 887TIP3 H159235 10.750 4.999 12.897 0.0424 -0.4691 0.4913 887TIP3 H259236 10.667 4.872 12.904 -0.2227 -0.3012 0.4157 888TIP3 OH259237 10.862 8.363 8.661 -0.3834 0.8767 0.1301 888TIP3 H159238 10.800 8.399 8.725 0.1166 1.2254 0.4339 888TIP3 H259239 10.903 8.441 8.622 -1.1032 0.6826 -1.0495 889TIP3 OH259240 5.877 4.802 12.967 0.0978 0.4992 -0.4729 889TIP3 H159241 5.917 4.765 13.046 -0.9656 1.6414 0.6531 889TIP3 H259242 5.943 4.789 12.899 0.7818 -1.1065 0.4296 890TIP3 OH259243 1.739 10.106 11.378 -0.4056 -0.1132 -0.2025 890TIP3 H159244 1.757 10.049 11.303 -2.5699 -1.2796 0.0986 890TIP3 H259245 1.698 10.184 11.339 -1.4306 -0.6714 -0.2857 891TIP3 OH259246 5.680 4.178 1.553 -0.3008 0.1270 -0.1999 891TIP3 H159247 5.768 4.145 1.534 0.0037 2.1438 -3.0456 891TIP3 H259248 5.695 4.260 1.599 -0.6453 0.6024 -0.9159 892TIP3 OH259249 7.060 8.525 4.293 -1.2928 -0.3248 0.1829 892TIP3 H159250 7.116 8.601 4.301 0.4399 -1.6342 1.1058 892TIP3 H259251 7.051 8.511 4.199 -1.9789 1.2145 -0.0039 893TIP3 OH259252 4.371 9.299 4.319 0.8367 0.0332 -0.1283 893TIP3 H159253 4.418 9.249 4.252 -1.6714 -1.0269 -1.2656 893TIP3 H259254 4.369 9.388 4.285 0.9319 -0.1813 -0.7158 894TIP3 OH259255 11.339 2.098 11.633 -0.5556 -0.1531 -0.6431 894TIP3 H159256 11.340 2.075 11.540 -0.0956 1.8441 -1.1814 894TIP3 H259257 11.329 2.014 11.678 0.3765 -1.3127 -2.4394 895TIP3 OH259258 4.063 6.019 1.764 0.1676 0.7832 0.0033 895TIP3 H159259 4.112 5.937 1.769 -1.7132 -0.4207 -0.3240 895TIP3 H259260 4.064 6.053 1.854 0.6177 0.2004 0.2237 896TIP3 OH259261 11.633 6.458 11.008 0.1823 -0.6060 0.8599 896TIP3 H159262 11.641 6.383 10.950 -1.1346 -0.9338 1.0771 896TIP3 H259263 11.599 6.422 11.090 1.1248 -0.0113 1.5438 897TIP3 OH259264 5.309 7.290 9.680 -0.0119 0.0055 -0.2985 897TIP3 H159265 5.321 7.269 9.773 1.4036 0.0737 -0.4479 897TIP3 H259266 5.303 7.385 9.677 1.3265 0.0960 -0.4068 898TIP3 OH259267 10.565 5.086 8.166 0.5908 -0.4201 0.0881 898TIP3 H159268 10.592 5.130 8.085 1.9629 0.4613 0.9736 898TIP3 H259269 10.482 5.129 8.190 0.2513 -0.5873 -0.7539 899TIP3 OH259270 6.556 2.421 9.868 -0.4894 -0.0472 0.2465 899TIP3 H159271 6.460 2.419 9.864 -0.4688 -1.7340 0.1614 899TIP3 H259272 6.575 2.448 9.958 -1.0577 -1.2831 0.7545 900TIP3 OH259273 2.430 4.633 0.363 -0.0568 0.0993 0.2288 900TIP3 H159274 2.461 4.569 0.300 -2.0328 1.4947 -2.3785 900TIP3 H259275 2.506 4.688 0.382 0.2919 0.5442 -2.1840 901TIP3 OH259276 4.535 8.388 4.253 0.1344 -0.2324 -0.5889 901TIP3 H159277 4.472 8.332 4.208 2.3142 -1.8591 -1.7521 901TIP3 H259278 4.615 8.336 4.259 1.2728 1.5449 1.3232 902TIP3 OH259279 0.391 9.188 9.106 -0.6179 0.2073 -0.0546 902TIP3 H159280 0.485 9.176 9.099 -0.2508 2.1148 1.0844 902TIP3 H259281 0.364 9.124 9.172 -0.1910 -0.5337 -0.5829 903TIP3 OH259282 6.917 6.417 1.909 -0.1841 0.2828 0.7107 903TIP3 H159283 6.830 6.377 1.918 -0.6110 1.4188 1.9240 903TIP3 H259284 6.938 6.407 1.816 -1.1214 -0.9722 0.5990 904TIP3 OH259285 5.727 4.632 9.828 -0.0527 -0.1260 0.1867 904TIP3 H159286 5.644 4.648 9.782 0.4221 0.1127 -0.6168 904TIP3 H259287 5.739 4.537 9.823 -1.3099 -0.4369 2.1766 905TIP3 OH259288 0.488 5.108 9.005 -0.6729 -0.0365 -0.3893 905TIP3 H159289 0.395 5.115 9.023 -0.5239 -0.7337 0.7820 905TIP3 H259290 0.521 5.198 9.010 -1.1740 0.1360 -0.1815 906TIP3 OH259291 7.168 2.242 3.993 0.0049 0.0718 -0.4495 906TIP3 H159292 7.136 2.181 4.060 -2.0577 0.0482 -1.4019 906TIP3 H259293 7.251 2.203 3.963 0.3371 -0.5677 1.1655 907TIP3 OH259294 7.258 1.229 9.528 -0.8565 -0.1050 0.1672 907TIP3 H159295 7.351 1.209 9.543 -0.2960 0.1955 -2.4225 907TIP3 H259296 7.237 1.184 9.446 -2.8940 0.2267 0.4495 908TIP3 OH259297 4.074 9.915 8.731 0.3430 0.5221 -0.7253 908TIP3 H159298 4.017 9.931 8.656 0.1856 0.7705 -0.5522 908TIP3 H259299 4.135 9.989 8.733 0.1093 0.7077 -0.3877 909TIP3 OH259300 10.851 3.511 10.717 -0.4764 -0.6119 -0.4136 909TIP3 H159301 10.829 3.549 10.802 0.8866 -1.1011 0.1772 909TIP3 H259302 10.770 3.470 10.688 -0.5250 -1.9571 1.4623 910TIP3 OH259303 0.178 1.798 1.760 -0.0891 -0.0253 0.8248 910TIP3 H159304 0.208 1.715 1.798 -0.1377 0.6368 2.3830 910TIP3 H259305 0.126 1.772 1.684 0.9549 -1.3594 0.5297 911TIP3 OH259306 6.779 10.091 4.875 -0.4687 0.4255 -0.5769 911TIP3 H159307 6.702 10.035 4.890 -2.7392 3.2941 -0.6092 911TIP3 H259308 6.810 10.113 4.963 0.0950 -0.3972 -0.5588 912TIP3 OH259309 11.648 8.936 8.573 -0.1907 0.1912 1.0211 912TIP3 H159310 11.558 8.906 8.564 -1.0568 1.9557 2.8036 912TIP3 H259311 11.668 8.980 8.490 -0.0906 -2.1770 -0.2726 913TIP3 OH259312 8.614 11.339 9.882 -0.3321 0.2899 -0.1167 913TIP3 H159313 8.670 11.416 9.891 -0.8439 0.5626 0.8985 913TIP3 H259314 8.525 11.375 9.872 -0.5758 -0.1609 0.3705 914TIP3 OH259315 5.229 10.176 9.664 0.1308 0.1102 -0.1162 914TIP3 H159316 5.206 10.140 9.578 -2.9151 -0.2534 0.7545 914TIP3 H259317 5.240 10.270 9.648 0.5659 -0.0872 -1.0609 915TIP3 OH259318 5.325 8.859 12.003 -0.3920 0.2972 -0.9608 915TIP3 H159319 5.391 8.926 11.987 -1.9938 1.7121 -1.8748 915TIP3 H259320 5.374 8.776 11.997 1.3718 1.2974 -1.1165 916TIP3 OH259321 10.706 7.525 9.411 0.0474 0.1531 -1.3591 916TIP3 H159322 10.623 7.572 9.415 -0.5443 -0.8927 -1.1487 916TIP3 H259323 10.767 7.580 9.460 0.3023 2.4900 -3.9797 917TIP3 OH259324 8.883 3.259 12.338 0.3192 0.3353 -0.1290 917TIP3 H159325 8.922 3.172 12.325 -0.4277 -0.2828 1.4798 917TIP3 H259326 8.808 3.243 12.395 -0.3604 1.9362 -0.5259 918TIP3 OH259327 2.758 6.517 0.268 0.0482 -0.1919 0.4825 918TIP3 H159328 2.768 6.602 0.310 1.8445 -0.8179 1.4082 918TIP3 H259329 2.672 6.487 0.295 -1.0038 1.6603 -0.5524 919TIP3 OH259330 6.379 3.897 10.208 -0.1063 0.8048 -0.1596 919TIP3 H159331 6.474 3.904 10.194 -0.2206 1.3324 -0.7420 919TIP3 H259332 6.347 3.986 10.192 -0.6407 0.7308 0.5107 920TIP3 OH259333 6.363 2.245 4.459 0.1398 -0.0872 -0.1102 920TIP3 H159334 6.273 2.218 4.442 -0.0683 0.1074 0.6734 920TIP3 H259335 6.379 2.316 4.398 -0.3840 0.1745 0.0575 921TIP3 OH259336 9.455 6.222 8.990 0.3811 -0.0023 0.0527 921TIP3 H159337 9.373 6.255 8.953 -0.3911 -0.8482 0.9615 921TIP3 H259338 9.448 6.127 8.984 2.3576 -0.0793 -2.0645 922TIP3 OH259339 9.690 9.432 1.992 -0.0891 0.0523 -0.1096 922TIP3 H159340 9.778 9.471 1.995 -0.6623 1.3313 1.4722 922TIP3 H259341 9.699 9.359 1.932 1.9509 0.4454 -0.3683 923TIP3 OH259342 5.531 4.014 12.783 -0.1869 -0.2758 -0.1446 923TIP3 H159343 5.489 4.043 12.864 -0.9730 -0.4842 -0.4665 923TIP3 H259344 5.535 3.919 12.790 0.8756 -0.2293 0.1777 924TIP3 OH259345 1.476 8.584 2.748 0.2917 -0.2311 0.4738 924TIP3 H159346 1.523 8.641 2.809 0.5132 -0.1289 0.2099 924TIP3 H259347 1.454 8.506 2.799 -1.2315 0.6525 1.2543 925TIP3 OH259348 4.972 3.112 10.092 -0.3054 -0.3647 -0.2420 925TIP3 H159349 4.885 3.148 10.073 -1.6815 -2.3295 1.8267 925TIP3 H259350 5.008 3.171 10.159 -0.3306 0.0339 -0.5716 926TIP3 OH259351 0.451 10.314 10.348 -0.4305 0.3040 -0.2525 926TIP3 H159352 0.503 10.380 10.303 -1.1197 1.6641 0.8916 926TIP3 H259353 0.430 10.250 10.280 -0.1071 1.4734 -1.4848 927TIP3 OH259354 4.937 2.480 4.296 0.4494 0.3177 0.2966 927TIP3 H159355 5.026 2.516 4.293 0.5876 -0.0724 -1.0670 927TIP3 H259356 4.926 2.437 4.211 -1.0501 0.3711 0.4363 928TIP3 OH259357 1.302 7.291 4.390 0.2150 0.1143 -0.2758 928TIP3 H159358 1.269 7.222 4.448 -0.6996 -1.0918 -2.1463 928TIP3 H259359 1.250 7.368 4.413 -0.3536 -0.4202 0.2733 929TIP3 OH259360 2.369 10.047 2.836 0.1378 -0.3435 0.4390 929TIP3 H159361 2.395 10.117 2.776 -0.5311 -0.8828 -0.5085 929TIP3 H259362 2.426 9.974 2.811 -0.5342 -0.7441 0.0667 930TIP3 OH259363 5.663 4.030 0.645 -0.2927 -0.2150 0.1475 930TIP3 H159364 5.647 4.122 0.664 -1.3205 -0.5234 0.9118 930TIP3 H259365 5.707 4.029 0.560 0.2734 1.0005 0.4083 931TIP3 OH259366 6.838 11.634 9.551 0.4126 -0.2975 -0.0820 931TIP3 H159367 6.768 11.684 9.509 -0.0708 0.1153 1.1725 931TIP3 H259368 6.917 11.684 9.534 -0.0621 0.9011 1.1392 932TIP3 OH259369 0.081 10.118 8.752 -0.6313 0.3020 -0.1417 932TIP3 H159370 0.065 10.196 8.699 -0.7723 0.4882 0.1707 932TIP3 H259371 -0.004 10.075 8.759 -0.8016 0.7605 0.6841 933TIP3 OH259372 2.109 3.704 3.630 0.0947 0.2696 -0.0704 933TIP3 H159373 2.034 3.757 3.659 -0.7488 -0.9008 -0.0236 933TIP3 H259374 2.186 3.755 3.655 -0.6573 0.7589 1.3598 934TIP3 OH259375 6.241 5.134 9.264 -0.1300 -0.1174 0.0485 934TIP3 H159376 6.163 5.087 9.293 -1.1083 0.8799 -0.8982 934TIP3 H259377 6.217 5.173 9.180 1.5511 -0.1857 -0.5126 935TIP3 OH259378 6.611 3.568 10.333 -0.7330 0.4596 0.1358 935TIP3 H159379 6.595 3.648 10.384 -1.3000 0.2440 0.3077 935TIP3 H259380 6.532 3.559 10.279 -1.2699 -0.6924 1.0660 936TIP3 OH259381 0.111 3.459 11.657 0.2471 -0.5947 0.2626 936TIP3 H159382 0.054 3.534 11.670 0.7120 -0.0750 -0.6192 936TIP3 H259383 0.095 3.403 11.733 -1.3920 -0.4498 0.0512 937TIP3 OH259384 10.075 4.408 9.785 0.7728 -0.1741 -0.0785 937TIP3 H159385 10.053 4.343 9.719 1.0962 -0.5682 0.1971 937TIP3 H259386 10.153 4.373 9.828 1.7487 1.0276 -0.8053 938TIP3 OH259387 10.138 8.305 10.193 0.4382 -0.5834 0.2935 938TIP3 H159388 10.104 8.244 10.258 0.2113 -2.2305 -1.2967 938TIP3 H259389 10.128 8.391 10.233 -1.0865 -1.4212 1.8186 939TIP3 OH259390 11.176 9.314 2.559 0.1036 0.6382 0.2673 939TIP3 H159391 11.241 9.378 2.527 1.8812 -0.8171 0.8398 939TIP3 H259392 11.185 9.240 2.499 -0.7381 0.2454 0.6230 940TIP3 OH259393 7.319 3.002 12.583 0.2355 0.1732 0.2414 940TIP3 H159394 7.262 3.039 12.650 -1.1295 -1.6115 0.1478 940TIP3 H259395 7.302 2.908 12.587 1.0309 -0.0986 -1.7716 941TIP3 OH259396 1.528 2.462 10.380 -0.0829 0.5554 -0.1381 941TIP3 H159397 1.449 2.418 10.411 1.8441 -2.7823 0.5273 941TIP3 H259398 1.564 2.505 10.458 0.6719 -1.1703 0.5095 942TIP3 OH259399 2.359 1.745 10.222 -0.8453 -0.1793 0.3266 942TIP3 H159400 2.309 1.672 10.185 -1.5495 -0.6085 2.0335 942TIP3 H259401 2.349 1.816 10.159 -1.7224 -0.9604 -0.4416 943TIP3 OH259402 8.714 10.691 9.341 0.1764 -0.1183 -0.2803 943TIP3 H159403 8.762 10.610 9.359 1.1116 0.3105 -0.7701 943TIP3 H259404 8.622 10.664 9.335 0.5748 -1.3200 -1.4817 944TIP3 OH259405 6.738 5.671 3.469 -0.1695 0.2995 -0.1697 944TIP3 H159406 6.700 5.588 3.440 0.5488 -0.1083 0.0125 944TIP3 H259407 6.828 5.648 3.494 0.0579 1.1508 -0.1854 945TIP3 OH259408 10.800 10.943 9.315 -0.0496 -0.4546 0.1578 945TIP3 H159409 10.845 10.948 9.231 -0.1500 0.9858 0.1551 945TIP3 H259410 10.862 10.981 9.378 -0.2206 -0.9360 0.6226 946TIP3 OH259411 3.215 1.768 4.099 -0.0955 -0.1943 0.0756 946TIP3 H159412 3.258 1.829 4.039 0.2729 -0.3938 0.1316 946TIP3 H259413 3.178 1.700 4.043 -2.8945 1.4535 -0.2497 947TIP3 OH259414 4.820 9.234 11.480 -0.5013 0.0513 -0.3266 947TIP3 H159415 4.856 9.148 11.458 -0.0016 0.6838 -2.1240 947TIP3 H259416 4.782 9.222 11.567 1.3925 -1.4333 0.3747 948TIP3 OH259417 5.305 10.349 2.014 -0.5726 0.0602 -0.5227 948TIP3 H159418 5.336 10.300 2.091 -0.7447 1.1785 0.2839 948TIP3 H259419 5.315 10.441 2.039 -0.2852 0.4472 -1.9956 949TIP3 OH259420 1.743 6.433 2.864 -0.0804 -0.0454 0.1829 949TIP3 H159421 1.770 6.391 2.782 -0.6340 0.7359 -0.4300 949TIP3 H259422 1.683 6.371 2.904 -0.4766 -0.0829 -0.4467 950TIP3 OH259423 8.174 1.637 0.013 -0.1497 -0.4386 -0.5222 950TIP3 H159424 8.081 1.640 -0.010 -0.3168 0.5341 0.2651 950TIP3 H259425 8.200 1.728 0.024 1.4669 -0.5210 -2.8856 951TIP3 OH259426 1.624 6.362 11.746 0.0684 0.4897 0.1706 951TIP3 H159427 1.542 6.314 11.736 0.8865 -1.1917 1.2020 951TIP3 H259428 1.608 6.422 11.819 -0.1532 -0.0385 0.5609 952TIP3 OH259429 0.838 4.484 12.350 -0.4873 -0.0004 0.0945 952TIP3 H159430 0.879 4.442 12.424 0.7008 1.6184 0.4117 952TIP3 H259431 0.880 4.570 12.344 -0.0907 -0.2877 -2.8231 953TIP3 OH259432 1.955 6.780 0.876 0.0773 0.0913 0.4514 953TIP3 H159433 2.030 6.759 0.820 0.5189 -0.8638 1.3717 953TIP3 H259434 1.883 6.793 0.815 1.1700 2.0605 -0.5395 954TIP3 OH259435 4.229 4.510 3.059 -0.1741 0.0961 0.1201 954TIP3 H159436 4.281 4.461 3.123 -0.0623 0.6350 0.4469 954TIP3 H259437 4.294 4.544 2.997 -0.0582 1.2068 0.8186 955TIP3 OH259438 5.817 7.754 1.765 0.2558 -0.3909 0.0317 955TIP3 H159439 5.880 7.742 1.695 0.3324 -4.0815 0.5378 955TIP3 H259440 5.820 7.672 1.815 -2.3253 0.6947 2.2576 956TIP3 OH259441 4.172 5.631 1.901 0.1843 -0.1798 0.0702 956TIP3 H159442 4.205 5.707 1.949 1.1363 -0.0519 -0.7436 956TIP3 H259443 4.160 5.663 1.811 -0.1992 -0.7764 -0.0962 957TIP3 OH259444 10.550 4.734 9.640 -0.2634 -0.3825 -0.5532 957TIP3 H159445 10.615 4.687 9.692 -0.7468 0.3336 0.7394 957TIP3 H259446 10.479 4.671 9.628 0.5423 -1.0991 -1.7918 958TIP3 OH259447 3.173 10.250 3.999 0.1988 -0.0982 -0.0318 958TIP3 H159448 3.117 10.274 3.925 0.2777 -1.4129 -0.5425 958TIP3 H259449 3.119 10.191 4.051 -0.1691 1.4846 1.4687 959TIP3 OH259450 11.118 1.356 13.119 -0.3714 0.4650 -0.1750 959TIP3 H159451 11.040 1.312 13.153 -0.3305 -0.3108 -1.0384 959TIP3 H259452 11.110 1.446 13.150 -2.1201 0.6535 -1.0327 960TIP3 OH259453 4.270 9.525 11.617 0.2006 0.0820 -0.7019 960TIP3 H159454 4.222 9.442 11.619 -0.5858 0.5317 0.6164 960TIP3 H259455 4.337 9.515 11.684 -1.5137 1.3765 1.3311 961TIP3 OH259456 10.994 9.520 1.333 0.0191 0.5460 0.0628 961TIP3 H159457 11.082 9.554 1.314 1.1288 -2.4594 -0.6314 961TIP3 H259458 10.990 9.517 1.428 -0.0715 2.3683 0.1535 962TIP3 OH259459 11.342 6.538 2.562 -0.2083 -0.2877 0.7038 962TIP3 H159460 11.339 6.505 2.473 -0.9534 -1.6252 1.1918 962TIP3 H259461 11.429 6.515 2.594 -0.3004 -0.7142 0.6487 963TIP3 OH259462 3.663 9.241 4.746 0.3911 0.0434 -0.8174 963TIP3 H159463 3.578 9.278 4.770 0.7002 0.7871 -0.8489 963TIP3 H259464 3.692 9.293 4.671 2.1220 1.6902 0.8704 964TIP3 OH259465 3.950 4.581 2.555 -0.2741 -0.1069 0.0497 964TIP3 H159466 3.977 4.670 2.576 2.9747 -0.8092 -0.5247 964TIP3 H259467 4.028 4.528 2.572 -1.4348 -2.5285 -1.5931 965TIP3 OH259468 0.845 0.733 11.034 0.3159 -0.1095 0.2756 965TIP3 H159469 0.764 0.753 10.987 0.5161 1.2387 0.4785 965TIP3 H259470 0.841 0.638 11.048 -0.2641 -0.3874 -1.4882 966TIP3 OH259471 0.946 2.052 9.259 -0.4188 0.2328 0.3554 966TIP3 H159472 1.020 2.111 9.242 2.6617 -2.5543 2.7876 966TIP3 H259473 0.909 2.083 9.341 -0.8913 0.6510 -0.0134 967TIP3 OH259474 4.280 2.533 4.114 0.7409 -0.7707 0.0325 967TIP3 H159475 4.211 2.597 4.094 1.0022 -0.6373 -0.4408 967TIP3 H259476 4.241 2.476 4.180 -0.1987 -1.3472 -0.9895 968TIP3 OH259477 9.735 0.115 1.840 0.3403 -0.0538 0.8372 968TIP3 H159478 9.651 0.150 1.810 1.0490 0.2993 -0.8387 968TIP3 H259479 9.771 0.184 1.895 -0.0987 0.1455 0.8817 969TIP3 OH259480 0.014 0.162 9.762 -0.1257 -0.2549 0.0707 969TIP3 H159481 0.084 0.098 9.751 -1.1898 -1.1749 -1.8589 969TIP3 H259482 -0.062 0.110 9.788 -1.0914 0.1122 -1.8525 970TIP3 OH259483 4.082 5.135 4.891 0.4106 -0.0078 0.3158 970TIP3 H159484 4.009 5.152 4.832 1.2296 2.5465 -0.0858 970TIP3 H259485 4.043 5.132 4.978 -0.3073 0.1062 0.0048 971TIP3 OH259486 2.366 3.882 4.097 0.0407 0.2253 0.4362 971TIP3 H159487 2.441 3.839 4.056 1.9412 2.3541 1.4662 971TIP3 H259488 2.356 3.837 4.181 -1.4866 -1.6833 -0.6993 972TIP3 OH259489 9.039 5.754 2.994 0.0594 0.4679 -0.8578 972TIP3 H159490 8.964 5.798 2.954 0.5441 2.2588 0.0677 972TIP3 H259491 9.111 5.770 2.933 -0.1018 -0.4673 -1.3047 973TIP3 OH259492 4.913 3.769 0.826 0.5540 -0.4859 0.4492 973TIP3 H159493 4.967 3.827 0.773 -0.1521 0.5522 0.8120 973TIP3 H259494 4.950 3.682 0.813 2.6609 0.2469 1.1309 974TIP3 OH259495 9.726 4.186 0.282 0.2502 -0.4084 -0.1899 974TIP3 H159496 9.692 4.268 0.246 -0.2904 0.0347 1.2596 974TIP3 H259497 9.818 4.184 0.254 -0.0087 0.1567 -1.1333 975TIP3 OH259498 9.446 3.142 4.609 -0.0894 0.1361 -0.2986 975TIP3 H159499 9.491 3.178 4.686 1.1677 -2.2748 0.1982 975TIP3 H259500 9.502 3.070 4.580 -1.9361 -0.7827 -1.8053 976TIP3 OH259501 7.071 3.600 1.128 -0.2767 0.1217 -0.7064 976TIP3 H159502 7.024 3.524 1.094 -2.4088 -0.0458 2.2081 976TIP3 H259503 7.066 3.590 1.223 3.3469 1.6309 -0.2138 977TIP3 OH259504 1.403 9.976 3.703 0.3726 0.1996 -0.1412 977TIP3 H159505 1.361 10.053 3.741 -0.5639 -0.7711 0.8679 977TIP3 H259506 1.369 9.971 3.614 -0.0460 0.5836 -0.0061 978TIP3 OH259507 0.981 11.139 0.086 -0.0169 0.3736 -0.7187 978TIP3 H159508 0.970 11.073 0.155 0.5310 0.3427 -0.6509 978TIP3 H259509 0.958 11.222 0.128 0.4377 0.3715 -0.4506 979TIP3 OH259510 3.059 8.378 11.684 0.1061 0.4368 -0.0271 979TIP3 H159511 3.024 8.465 11.668 1.1379 1.3778 2.2740 979TIP3 H259512 3.083 8.345 11.598 -2.2049 1.5328 -1.1872 980TIP3 OH259513 10.818 6.211 9.098 0.1790 0.2633 -0.4414 980TIP3 H159514 10.735 6.166 9.079 -0.2794 0.7267 0.4187 980TIP3 H259515 10.856 6.228 9.012 0.9553 -2.8224 -0.8295 981TIP3 OH259516 1.399 9.349 8.251 0.3397 -0.2859 0.1209 981TIP3 H159517 1.383 9.258 8.273 0.4654 -0.0845 1.0955 981TIP3 H259518 1.492 9.363 8.268 0.6605 -0.3607 -1.4842 982TIP3 OH259519 0.981 5.554 10.270 -0.1947 -0.1944 -0.1309 982TIP3 H159520 1.077 5.552 10.273 -0.1180 -0.7682 -1.8316 982TIP3 H259521 0.954 5.497 10.342 0.7462 -0.6138 -0.0888 983TIP3 OH259522 2.747 7.068 12.695 -0.0011 0.2363 -0.2224 983TIP3 H159523 2.713 7.009 12.628 0.2656 -2.1937 1.6334 983TIP3 H259524 2.675 7.077 12.757 0.5925 0.3135 0.4652 984TIP3 OH259525 10.817 2.478 8.886 -0.3768 0.0501 -0.4491 984TIP3 H159526 10.841 2.461 8.977 -2.5154 -1.3803 -0.0708 984TIP3 H259527 10.729 2.442 8.878 -1.7254 3.3057 -2.1534 985TIP3 OH259528 2.224 5.993 11.150 -0.2319 0.7549 -0.5650 985TIP3 H159529 2.314 5.970 11.125 0.3463 1.4343 0.7939 985TIP3 H259530 2.178 6.002 11.066 0.8913 0.1410 -1.2804 986TIP3 OH259531 9.198 4.355 8.874 -0.0864 0.0406 -0.6215 986TIP3 H159532 9.228 4.297 8.943 -0.0886 0.2960 -0.4045 986TIP3 H259533 9.229 4.315 8.793 -0.5003 -0.5155 -0.5102 987TIP3 OH259534 8.025 7.156 0.352 0.2220 -0.6970 0.3093 987TIP3 H159535 7.934 7.148 0.380 0.2053 -1.0583 0.1603 987TIP3 H259536 8.023 7.222 0.283 -0.0656 -1.3310 -0.2988 988TIP3 OH259537 7.803 11.141 10.739 -0.5831 -0.3009 0.1219 988TIP3 H159538 7.820 11.071 10.675 -3.8945 -0.2649 -0.9688 988TIP3 H259539 7.779 11.216 10.685 -4.1727 -0.4615 1.2805 989TIP3 OH259540 0.001 7.066 4.508 -0.3347 -0.5496 0.6532 989TIP3 H159541 0.093 7.079 4.485 -0.5295 0.4919 0.3957 989TIP3 H259542 -0.002 6.979 4.548 0.6414 -0.8829 0.0473 990TIP3 OH259543 3.227 1.017 13.193 0.1103 -0.0741 0.4152 990TIP3 H159544 3.306 1.037 13.142 0.0314 -0.9160 -0.0523 990TIP3 H259545 3.155 1.029 13.131 -0.1147 0.4789 0.7811 991TIP3 OH259546 7.774 8.620 0.979 0.2132 0.3080 0.3088 991TIP3 H159547 7.731 8.546 1.023 -0.1627 -1.5494 -2.8711 991TIP3 H259548 7.701 8.673 0.947 0.3287 -0.2915 -1.0220 992TIP3 OH259549 1.771 8.003 3.802 0.2079 0.4440 0.1147 992TIP3 H159550 1.760 8.007 3.707 2.1846 0.3770 -0.1606 992TIP3 H259551 1.780 8.095 3.829 -1.5266 0.5450 0.4267 993TIP3 OH259552 1.309 6.616 9.000 0.1742 0.0894 -0.8655 993TIP3 H159553 1.224 6.590 8.963 -0.0310 0.3068 -0.5554 993TIP3 H259554 1.329 6.699 8.955 -1.2188 1.6272 1.1602 994TIP3 OH259555 0.179 10.908 11.706 0.1976 -0.2469 -0.4645 994TIP3 H159556 0.274 10.909 11.696 0.1151 -2.0753 -1.9628 994TIP3 H259557 0.148 10.984 11.657 0.7988 -0.3790 -1.0509 995TIP3 OH259558 3.737 2.857 8.127 -0.0555 0.1874 0.4006 995TIP3 H159559 3.821 2.876 8.169 0.2851 -0.3330 -0.0313 995TIP3 H259560 3.744 2.765 8.099 -0.5279 0.3209 -0.1878 996TIP3 OH259561 4.879 6.735 1.741 0.2717 0.0556 -0.2533 996TIP3 H159562 4.851 6.772 1.825 2.1612 0.3319 0.3185 996TIP3 H259563 4.938 6.663 1.766 -0.1562 -0.6929 -1.3573 997TIP3 OH259564 2.215 10.404 12.265 0.3160 -0.3608 -0.0921 997TIP3 H159565 2.160 10.418 12.343 1.9521 -1.1214 1.2650 997TIP3 H259566 2.163 10.440 12.193 -2.1731 -1.4639 1.0113 998TIP3 OH259567 7.810 11.606 1.558 -0.0210 0.0905 -0.2220 998TIP3 H159568 7.774 11.677 1.612 0.9589 1.2180 -1.0075 998TIP3 H259569 7.762 11.528 1.586 -0.6394 0.9295 1.1587 999TIP3 OH259570 4.154 0.555 3.215 0.5962 -0.1371 0.3806 999TIP3 H159571 4.210 0.632 3.202 -0.1443 0.4831 0.7467 999TIP3 H259572 4.155 0.509 3.131 1.1699 0.1887 0.2051 1000TIP3 OH259573 7.367 2.569 9.760 0.4305 -0.0688 0.6699 1000TIP3 H159574 7.423 2.644 9.778 0.2906 0.2620 -0.2117 1000TIP3 H259575 7.380 2.552 9.667 -1.6018 0.5959 0.2120 1001TIP3 OH259576 5.618 0.869 8.711 0.1311 -0.0796 -0.0535 1001TIP3 H159577 5.624 0.827 8.797 0.3569 1.3798 0.6723 1001TIP3 H259578 5.529 0.904 8.708 0.6745 1.3829 0.3371 1002TIP3 OH259579 2.689 0.003 3.793 0.8309 -0.3181 0.2379 1002TIP3 H159580 2.643 -0.008 3.710 1.8230 1.6894 -0.6327 1002TIP3 H259581 2.636 0.066 3.842 1.6503 0.5625 0.0058 1003TIP3 OH259582 5.384 0.279 2.426 0.5756 0.0727 -0.1187 1003TIP3 H159583 5.344 0.310 2.345 1.1169 0.4964 -0.2309 1003TIP3 H259584 5.345 0.333 2.495 0.6842 0.2445 -0.1893 1004TIP3 OH259585 4.288 0.613 1.797 -0.0704 -0.0119 -0.0261 1004TIP3 H159586 4.313 0.537 1.850 0.0452 -0.0588 -0.1468 1004TIP3 H259587 4.323 0.688 1.845 -0.7118 0.0180 0.4124 1005TIP3 OH259588 2.365 5.448 11.047 -0.4742 -0.3051 0.3599 1005TIP3 H159589 2.442 5.427 10.995 -0.6417 1.6857 -0.7834 1005TIP3 H259590 2.392 5.521 11.102 -1.4650 0.2212 0.1592 1006TIP3 OH259591 4.732 6.242 4.646 -0.2637 -0.0467 0.0189 1006TIP3 H159592 4.694 6.254 4.559 -1.4357 -0.4731 0.4506 1006TIP3 H259593 4.663 6.197 4.696 1.3377 -2.1840 0.4417 1007TIP3 OH259594 11.692 0.591 1.296 -0.2504 0.1994 0.3160 1007TIP3 H159595 11.669 0.530 1.366 -1.8180 -2.2326 -2.1430 1007TIP3 H259596 11.723 0.669 1.342 0.5375 -1.8901 3.6574 1008TIP3 OH259597 7.564 10.263 1.254 0.2965 0.2876 -0.0246 1008TIP3 H159598 7.553 10.183 1.204 0.4391 0.3449 -0.1454 1008TIP3 H259599 7.484 10.313 1.238 -0.5819 -0.5775 1.4146 1009TIP3 OH259600 7.114 11.740 5.306 0.1584 -0.3375 -0.7255 1009TIP3 H159601 7.194 11.708 5.348 0.7736 0.7355 -1.0435 1009TIP3 H259602 7.059 11.662 5.296 0.3385 -0.7712 1.2694 1010TIP3 OH259603 2.943 9.589 2.271 -0.2968 -0.0816 -0.3988 1010TIP3 H159604 2.925 9.498 2.296 1.8545 -0.1784 1.0915 1010TIP3 H259605 2.859 9.634 2.283 -1.8597 -2.1295 -2.8436 1011TIP3 OH259606 11.369 4.255 3.150 -0.4685 0.0059 0.0952 1011TIP3 H159607 11.462 4.236 3.133 -0.6018 0.8163 -1.6728 1011TIP3 H259608 11.337 4.176 3.194 0.7020 -0.8828 -0.5891 1012TIP3 OH259609 9.832 1.276 3.074 -0.0060 0.1088 0.3227 1012TIP3 H159610 9.747 1.258 3.034 1.0560 -1.0266 -1.5335 1012TIP3 H259611 9.853 1.366 3.047 -0.4010 0.2373 0.4305 1013TIP3 OH259612 2.407 2.518 3.609 0.2621 0.4738 -0.5439 1013TIP3 H159613 2.497 2.516 3.642 -0.3217 -1.3891 1.1269 1013TIP3 H259614 2.359 2.569 3.674 -0.6119 -2.0037 0.9017 1014TIP3 OH259615 7.108 3.397 11.325 -0.3207 -0.1483 -0.2644 1014TIP3 H159616 7.120 3.320 11.269 0.2601 -1.4310 1.5034 1014TIP3 H259617 7.021 3.385 11.363 -1.0289 1.1099 -1.4090 1015TIP3 OH259618 6.477 10.906 3.891 -0.1363 0.3602 -0.1646 1015TIP3 H159619 6.440 10.823 3.861 -1.6593 1.1038 -0.4622 1015TIP3 H259620 6.560 10.915 3.844 -0.4057 -0.5495 -0.8332 1016TIP3 OH259621 6.093 9.348 8.944 0.1274 0.4195 0.2856 1016TIP3 H159622 6.170 9.359 8.999 1.0572 -0.5391 -0.7747 1016TIP3 H259623 6.123 9.367 8.856 -0.5946 -0.9163 -0.2734 1017TIP3 OH259624 0.529 1.022 2.679 -0.3123 -0.4498 0.0589 1017TIP3 H159625 0.447 0.979 2.704 0.6274 -1.4464 1.5887 1017TIP3 H259626 0.587 1.009 2.754 0.4828 2.4058 0.0486 1018TIP3 OH259627 9.418 7.283 1.329 0.3259 -0.3418 0.1931 1018TIP3 H159628 9.466 7.311 1.407 -0.0439 -0.0819 0.3287 1018TIP3 H259629 9.480 7.295 1.257 -0.0746 1.6111 0.1260 1019TIP3 OH259630 0.197 2.252 11.765 -0.3022 0.1722 -0.2242 1019TIP3 H159631 0.214 2.295 11.681 0.2155 0.2759 -0.0692 1019TIP3 H259632 0.125 2.301 11.803 -1.2941 -0.5539 -1.0954 1020TIP3 OH259633 0.116 6.101 0.025 0.0152 -0.0746 0.0292 1020TIP3 H159634 0.096 6.159 0.099 -1.0366 -1.3511 0.7956 1020TIP3 H259635 0.141 6.160 -0.046 -2.6641 1.4884 0.2380 1021TIP3 OH259636 8.769 10.419 9.404 -0.0554 -0.2468 -0.1442 1021TIP3 H159637 8.764 10.333 9.361 -1.3191 -0.2383 -0.0721 1021TIP3 H259638 8.861 10.430 9.426 0.1101 -1.6598 -0.0230 1022TIP3 OH259639 7.912 3.100 11.871 0.4371 -0.0515 0.1790 1022TIP3 H159640 7.924 3.008 11.897 0.5058 0.2372 1.2088 1022TIP3 H259641 7.978 3.115 11.804 1.3902 -0.3534 1.0310 1023TIP3 OH259642 7.427 5.794 0.557 0.3174 -0.0804 -0.0107 1023TIP3 H159643 7.389 5.874 0.594 -1.1972 -0.6214 -0.3647 1023TIP3 H259644 7.518 5.818 0.537 0.4945 0.9447 1.7846 1024TIP3 OH259645 10.770 0.299 1.018 0.4261 -0.1297 -0.3475 1024TIP3 H159646 10.771 0.216 1.067 0.9224 -0.3190 -0.6605 1024TIP3 H259647 10.819 0.360 1.073 1.0597 -0.3662 -0.6401 1025TIP3 OH259648 0.562 1.192 2.386 -0.2379 0.3311 -0.7383 1025TIP3 H159649 0.515 1.125 2.436 -1.8530 1.9495 0.0111 1025TIP3 H259650 0.652 1.187 2.419 -0.6034 -0.6273 0.1767 1026TIP3 OH259651 9.569 4.573 10.055 0.0208 -0.0813 0.8263 1026TIP3 H159652 9.600 4.659 10.028 -1.3711 -0.4362 -2.2885 1026TIP3 H259653 9.626 4.511 10.009 -0.7273 -0.7928 0.8345 1027TIP3 OH259654 10.599 10.187 3.160 0.7413 0.1089 0.7607 1027TIP3 H159655 10.590 10.116 3.224 -0.3787 -0.3979 0.0825 1027TIP3 H259656 10.665 10.155 3.099 0.5407 -0.1905 0.6938 1028TIP3 OH259657 9.830 10.907 8.156 -0.4946 -0.2045 0.5843 1028TIP3 H159658 9.736 10.922 8.152 -0.1662 2.0472 -1.7114 1028TIP3 H259659 9.861 10.963 8.227 -0.8488 -1.0467 1.4299 1029TIP3 OH259660 10.691 2.307 2.701 0.1517 -0.2130 -0.1451 1029TIP3 H159661 10.664 2.325 2.792 -0.7922 -1.8073 -0.0706 1029TIP3 H259662 10.766 2.249 2.710 0.3704 0.0283 -0.3993 1030TIP3 OH259663 3.410 0.489 9.930 -0.7638 -0.1919 0.1675 1030TIP3 H159664 3.467 0.515 9.858 1.1251 -2.3110 0.7932 1030TIP3 H259665 3.330 0.457 9.888 -1.1531 1.8904 -0.7688 1031TIP3 OH259666 5.789 2.079 4.189 -0.2484 0.5447 -0.5442 1031TIP3 H159667 5.823 2.082 4.100 -2.9367 1.5672 -1.6499 1031TIP3 H259668 5.793 2.169 4.220 0.1402 0.2884 0.1877 1032TIP3 OH259669 9.054 0.345 2.720 0.1849 -0.1647 0.0918 1032TIP3 H159670 9.088 0.309 2.801 -0.4354 0.9132 0.8586 1032TIP3 H259671 8.971 0.386 2.745 0.6421 1.4021 -0.7888 1033TIP3 OH259672 0.154 0.541 9.937 -0.2758 0.2874 -0.3977 1033TIP3 H159673 0.068 0.544 9.896 0.1359 1.7468 -1.1979 1033TIP3 H259674 0.168 0.448 9.955 -1.6137 -0.0761 -1.0999 1034TIP3 OH259675 4.499 8.484 0.153 0.3372 0.7865 0.2973 1034TIP3 H159676 4.407 8.484 0.128 -0.1259 0.0694 1.8597 1034TIP3 H259677 4.518 8.575 0.175 -0.2854 0.7941 0.8546 1035TIP3 OH259678 8.024 3.006 13.051 -0.0260 0.3133 0.1988 1035TIP3 H159679 7.978 3.071 12.998 -0.9983 -0.9450 -0.5540 1035TIP3 H259680 8.067 3.057 13.119 0.5285 1.9016 -1.2686 1036TIP3 OH259681 6.222 8.338 9.341 -0.3443 0.0468 0.1452 1036TIP3 H159682 6.256 8.254 9.371 0.0595 -0.3973 -1.4592 1036TIP3 H259683 6.130 8.337 9.366 0.0347 -0.0984 1.6852 1037TIP3 OH259684 8.049 10.903 9.871 -0.4249 -0.0992 0.2489 1037TIP3 H159685 8.107 10.913 9.946 1.1168 2.3879 -1.0895 1037TIP3 H259686 8.107 10.872 9.801 -1.3678 -0.3965 -0.4115 1038TIP3 OH259687 5.400 9.848 0.411 0.1305 0.0844 -0.6007 1038TIP3 H159688 5.373 9.787 0.479 1.5967 0.6597 0.5406 1038TIP3 H259689 5.329 9.912 0.406 -0.4553 -0.5387 -0.3405 1039TIP3 OH259690 10.888 8.963 7.473 -0.8159 -0.1447 -0.1978 1039TIP3 H159691 10.960 8.983 7.413 0.4591 -0.9348 0.9927 1039TIP3 H259692 10.910 8.876 7.507 -0.9403 0.6614 2.1307 1040TIP3 OH259693 4.442 1.507 0.909 -0.2183 0.4336 0.5322 1040TIP3 H159694 4.349 1.519 0.889 0.2721 2.0031 -1.1623 1040TIP3 H259695 4.487 1.555 0.839 1.8891 -0.9184 0.8676 1041TIP3 OH259696 2.537 3.339 3.040 -0.4711 -0.5808 -0.0512 1041TIP3 H159697 2.454 3.292 3.029 -2.4999 2.6148 0.3395 1041TIP3 H259698 2.523 3.395 3.116 0.9167 2.1289 -1.6360 1042TIP3 OH259699 1.670 8.302 11.002 -0.2697 0.5992 -0.2500 1042TIP3 H159700 1.618 8.359 10.945 -0.5893 -0.4532 -1.0594 1042TIP3 H259701 1.722 8.249 10.941 0.2157 0.2140 0.4902 1043TIP3 OH259702 10.272 10.626 8.096 0.4070 -0.7779 0.0119 1043TIP3 H159703 10.240 10.556 8.038 1.8754 0.5484 -2.5836 1043TIP3 H259704 10.205 10.694 8.090 0.8532 -0.3924 -0.6351 1044TIP3 OH259705 2.955 1.467 10.165 0.0066 0.4440 1.1561 1044TIP3 H159706 2.963 1.374 10.188 -1.7957 -0.2343 -0.6542 1044TIP3 H259707 2.873 1.494 10.206 -0.9652 0.4099 -0.7001 1045TIP3 OH259708 3.771 5.384 10.493 -0.3358 0.1702 0.1106 1045TIP3 H159709 3.748 5.307 10.440 -0.6965 -0.0027 0.5088 1045TIP3 H259710 3.856 5.362 10.530 -0.5217 -0.1190 0.3715 1046TIP3 OH259711 3.247 3.471 1.040 0.7176 0.2881 -0.1688 1046TIP3 H159712 3.166 3.520 1.054 1.7911 1.6729 1.6412 1046TIP3 H259713 3.221 3.379 1.051 -0.8985 0.5791 -1.3182 1047TIP3 OH259714 10.971 0.229 2.288 0.3149 0.0586 0.8513 1047TIP3 H159715 11.054 0.183 2.283 0.6347 0.7328 -0.3315 1047TIP3 H259716 10.915 0.185 2.225 0.2545 0.5464 0.5583 1048TIP3 OH259717 10.853 2.652 9.396 -0.1278 -0.1367 0.9800 1048TIP3 H159718 10.781 2.591 9.381 0.0555 -0.2553 0.5617 1048TIP3 H259719 10.892 2.624 9.479 0.0536 -0.6920 0.7135 1049TIP3 OH259720 6.588 9.135 10.624 0.0805 0.1591 0.5445 1049TIP3 H159721 6.576 9.062 10.564 -2.3799 1.6329 -0.9554 1049TIP3 H259722 6.662 9.184 10.589 -0.6685 0.4216 -0.7459 1050TIP3 OH259723 1.822 6.461 2.469 -0.3238 0.0492 0.4595 1050TIP3 H159724 1.870 6.532 2.426 -0.0723 0.7852 1.9013 1050TIP3 H259725 1.740 6.455 2.421 0.3356 0.1755 -0.7341 1051TIP3 OH259726 8.430 3.423 12.021 -0.1321 -0.2490 0.3155 1051TIP3 H159727 8.337 3.410 12.001 -0.0383 0.3495 -0.5884 1051TIP3 H259728 8.469 3.336 12.010 -0.2962 -0.1680 -1.0307 1052TIP3 OH259729 1.770 9.869 12.817 0.3715 -0.5992 -0.5646 1052TIP3 H159730 1.684 9.887 12.780 0.2899 -0.9782 -0.5588 1052TIP3 H259731 1.759 9.884 12.911 0.1872 -1.1265 -0.5036 1053TIP3 OH259732 8.096 0.385 2.463 -0.5093 0.3121 -0.3150 1053TIP3 H159733 8.063 0.466 2.424 -1.6447 -1.0927 -2.4838 1053TIP3 H259734 8.104 0.405 2.557 -0.4934 2.9677 -0.7971 1054TIP3 OH259735 2.433 1.417 11.506 -0.0094 -0.1259 -0.1727 1054TIP3 H159736 2.435 1.496 11.560 -3.3209 0.4625 -0.7111 1054TIP3 H259737 2.390 1.352 11.561 -0.6725 -0.4368 -1.0490 1055TIP3 OH259738 9.826 10.253 4.378 0.0509 0.3487 0.7956 1055TIP3 H159739 9.843 10.168 4.337 0.3884 0.4304 0.7652 1055TIP3 H259740 9.736 10.246 4.410 0.8823 -0.9472 3.0471 1056TIP3 OH259741 0.431 4.487 2.545 -0.1322 -0.2679 -0.2831 1056TIP3 H159742 0.353 4.519 2.499 0.8204 1.0424 -1.0744 1056TIP3 H259743 0.482 4.566 2.563 1.7735 -1.2052 -1.2366 1057TIP3 OH259744 10.901 1.113 4.233 0.2393 -0.1161 -0.1707 1057TIP3 H159745 10.969 1.122 4.167 -0.1717 1.2082 -0.4342 1057TIP3 H259746 10.939 1.150 4.312 -0.2134 0.7391 -0.3492 1058TIP3 OH259747 8.729 10.696 11.076 0.1253 -0.6734 -0.0163 1058TIP3 H159748 8.675 10.647 11.014 0.1361 -1.5981 0.6768 1058TIP3 H259749 8.819 10.676 11.051 0.1422 -0.3520 -0.2257 1059TIP3 OH259750 4.788 8.855 0.845 0.0724 0.2537 -0.6484 1059TIP3 H159751 4.750 8.794 0.908 -1.4692 -0.2993 -2.0649 1059TIP3 H259752 4.772 8.941 0.883 1.1861 -0.1200 0.7735 1060TIP3 OH259753 1.490 3.529 3.776 0.3392 0.0085 -0.4665 1060TIP3 H159754 1.471 3.585 3.851 -0.4323 0.8742 -1.2789 1060TIP3 H259755 1.431 3.560 3.707 -0.0011 -1.6987 -1.0027 1061TIP3 OH259756 8.646 3.914 0.044 0.0405 -0.1771 -0.0966 1061TIP3 H159757 8.630 4.008 0.044 -2.0371 -0.4193 1.7921 1061TIP3 H259758 8.558 3.875 0.053 0.8423 -2.2971 -0.7373 1062TIP3 OH259759 7.737 5.982 0.640 0.2449 -0.3180 0.2087 1062TIP3 H159760 7.744 6.076 0.623 2.1126 -0.5236 -0.3605 1062TIP3 H259761 7.766 5.940 0.559 -0.8974 -1.4133 0.3358 1063TIP3 OH259762 8.365 2.146 0.002 0.0300 0.1274 -0.2005 1063TIP3 H159763 8.316 2.068 0.028 1.5447 -0.3355 1.4362 1063TIP3 H259764 8.453 2.114 -0.018 0.1420 1.1595 -1.4845 1064TIP3 OH259765 6.161 5.406 4.198 -0.5329 0.2602 0.1224 1064TIP3 H159766 6.077 5.447 4.177 0.8122 2.8416 -0.5955 1064TIP3 H259767 6.186 5.444 4.282 -0.0059 -0.3387 0.2402 1065TIP3 OH259768 9.056 5.342 0.045 0.6707 -0.4686 0.4846 1065TIP3 H159769 8.964 5.336 0.019 0.7702 -1.0345 0.2516 1065TIP3 H259770 9.055 5.331 0.140 0.2495 2.1899 0.8629 1066TIP3 OH259771 6.147 7.321 9.609 -0.5300 -0.1532 -0.4529 1066TIP3 H159772 6.175 7.409 9.585 -1.6066 0.3223 -0.0071 1066TIP3 H259773 6.222 7.284 9.657 0.1604 0.2758 -1.1777 1067TIP3 OH259774 2.576 2.758 2.451 0.3606 -0.0962 0.0865 1067TIP3 H159775 2.629 2.838 2.449 -0.7906 0.6996 0.2963 1067TIP3 H259776 2.623 2.696 2.396 1.9086 0.3165 0.8768 1068TIP3 OH259777 8.124 0.994 4.587 0.1231 -0.2446 0.4373 1068TIP3 H159778 8.084 0.970 4.671 0.5499 -0.7577 0.4961 1068TIP3 H259779 8.212 0.957 4.591 -0.5724 -2.1920 -1.1419 1069TIP3 OH259780 5.902 9.540 2.609 0.1167 -0.4025 0.1441 1069TIP3 H159781 5.885 9.602 2.679 1.0644 0.1892 -0.1293 1069TIP3 H259782 5.828 9.479 2.613 -0.9123 0.8057 0.3258 1070TIP3 OH259783 11.105 8.186 9.188 -0.0835 -0.0668 -0.1373 1070TIP3 H159784 11.015 8.182 9.218 -0.3499 0.6831 -0.8160 1070TIP3 H259785 11.114 8.272 9.148 1.1242 0.1412 0.5074 1071TIP3 OH259786 6.271 3.853 3.783 0.0571 -0.3643 -0.0120 1071TIP3 H159787 6.332 3.899 3.841 0.5050 -0.4544 -0.4057 1071TIP3 H259788 6.196 3.913 3.774 0.3521 0.0071 -0.0055 1072TIP3 OH259789 9.264 10.365 11.902 0.1455 -0.2506 -0.3220 1072TIP3 H159790 9.216 10.424 11.960 -0.1480 0.8739 -1.6408 1072TIP3 H259791 9.347 10.410 11.887 0.8678 -1.2924 0.4583 1073TIP3 OH259792 7.589 0.210 10.793 -0.6734 -0.0325 0.6358 1073TIP3 H159793 7.557 0.254 10.871 1.6667 -0.2488 1.8034 1073TIP3 H259794 7.668 0.258 10.768 0.1220 -1.5672 0.0028 1074TIP3 OH259795 10.590 4.341 3.554 0.1273 0.5150 0.8158 1074TIP3 H159796 10.616 4.355 3.645 -0.4917 1.5661 0.8520 1074TIP3 H259797 10.616 4.251 3.534 0.2997 0.2892 2.0198 1075TIP3 OH259798 3.190 10.508 3.455 -0.1624 1.0071 0.1256 1075TIP3 H159799 3.226 10.515 3.544 1.8979 -1.4395 -0.3950 1075TIP3 H259800 3.110 10.560 3.458 -0.3675 0.7445 3.5316 1076TIP3 OH259801 0.711 6.173 8.286 0.0076 0.0472 -0.1483 1076TIP3 H159802 0.794 6.166 8.240 -0.8850 -0.1012 -1.7999 1076TIP3 H259803 0.724 6.245 8.348 2.2002 -1.6765 1.5727 1077TIP3 OH259804 10.232 8.470 3.334 -0.5939 -0.2672 -0.5816 1077TIP3 H159805 10.237 8.466 3.239 0.6851 -1.9692 -0.4985 1077TIP3 H259806 10.147 8.508 3.353 -1.0505 -0.3306 -2.4035 1078TIP3 OH259807 5.840 1.556 9.376 -0.1909 0.0360 -0.3274 1078TIP3 H159808 5.929 1.557 9.342 -0.7044 1.2604 -1.7465 1078TIP3 H259809 5.790 1.505 9.312 -0.7066 0.2452 -0.1001 1079TIP3 OH259810 6.066 6.323 12.494 -0.1033 -0.2420 0.5052 1079TIP3 H159811 6.087 6.388 12.427 -0.5602 1.3550 1.8394 1079TIP3 H259812 6.038 6.246 12.445 0.1847 0.6504 -1.1288 1080TIP3 OH259813 5.117 7.880 11.249 0.0577 -0.2721 0.1061 1080TIP3 H159814 5.104 7.801 11.197 -0.4011 -1.2043 1.5724 1080TIP3 H259815 5.037 7.931 11.237 -0.9832 -1.4838 1.5174 1081TIP3 OH259816 4.108 3.538 2.433 0.5987 0.0325 0.2921 1081TIP3 H159817 4.160 3.616 2.415 -1.0884 1.5701 1.6576 1081TIP3 H259818 4.140 3.507 2.517 0.7547 -0.3214 0.1053 1082TIP3 OH259819 1.048 6.530 4.616 -0.5856 0.0842 -0.3583 1082TIP3 H159820 1.056 6.482 4.534 -0.3873 -0.0832 -0.2406 1082TIP3 H259821 0.968 6.581 4.606 -0.4173 0.2757 -0.7663 1083TIP3 OH259822 5.797 9.256 2.556 0.0474 -0.3185 0.0399 1083TIP3 H159823 5.795 9.177 2.611 -2.1079 -0.9101 -0.7651 1083TIP3 H259824 5.725 9.243 2.495 1.0903 1.2671 -1.6002 1084TIP3 OH259825 1.377 2.338 8.364 0.3402 0.2730 -0.3101 1084TIP3 H159826 1.421 2.270 8.312 -1.1084 -0.2793 -0.8758 1084TIP3 H259827 1.448 2.380 8.412 1.5487 -0.2509 -1.5301 1085TIP3 OH259828 11.163 4.416 3.450 0.1101 -0.2350 0.6158 1085TIP3 H159829 11.069 4.404 3.437 0.5281 -2.6388 -0.6093 1085TIP3 H259830 11.194 4.454 3.368 0.7991 -3.5701 -0.8101 1086TIP3 OH259831 5.694 3.992 2.532 -0.3774 -0.5252 0.0151 1086TIP3 H159832 5.758 4.016 2.464 -0.5562 0.8462 0.3094 1086TIP3 H259833 5.657 3.909 2.501 -0.4326 0.0458 -1.5681 1087TIP3 OH259834 2.196 7.615 4.427 0.1601 0.2147 0.6915 1087TIP3 H159835 2.286 7.623 4.461 0.2797 -1.3586 0.8307 1087TIP3 H259836 2.160 7.703 4.434 1.6152 0.8307 0.8664 1088TIP3 OH259837 2.483 5.271 3.958 -0.6655 0.4321 -0.3666 1088TIP3 H159838 2.511 5.179 3.953 -1.2937 0.0651 1.8807 1088TIP3 H259839 2.388 5.267 3.946 -0.6581 0.8257 -0.5478 1089TIP3 OH259840 9.350 5.298 1.932 0.2221 -0.1314 -0.3511 1089TIP3 H159841 9.407 5.245 1.876 0.4574 -1.0549 0.7291 1089TIP3 H259842 9.261 5.270 1.908 0.3393 -1.0028 0.1574 1090TIP3 OH259843 8.843 5.615 12.056 0.0360 0.6500 0.2029 1090TIP3 H159844 8.932 5.621 12.023 -0.1325 1.0557 -0.1923 1090TIP3 H259845 8.795 5.683 12.009 -0.4072 0.6626 0.6571 1091TIP3 OH259846 9.543 5.632 9.138 -0.2387 -0.2092 0.4253 1091TIP3 H159847 9.579 5.680 9.213 0.5371 1.1968 -0.7845 1091TIP3 H259848 9.466 5.683 9.112 0.3140 0.1490 -0.5793 1092TIP3 OH259849 3.858 4.608 2.293 -0.6079 0.3001 -0.0035 1092TIP3 H159850 3.795 4.536 2.290 0.1102 -0.3577 0.2572 1092TIP3 H259851 3.884 4.613 2.385 -2.5529 2.6173 0.5362 1093TIP3 OH259852 0.373 7.742 7.596 0.3521 -0.1223 -0.0677 1093TIP3 H159853 0.444 7.797 7.629 0.8609 -0.9550 0.2500 1093TIP3 H259854 0.297 7.799 7.596 1.0221 0.8013 -0.4469 1094TIP3 OH259855 10.254 9.018 11.845 0.1454 0.0728 0.0011 1094TIP3 H159856 10.178 9.012 11.787 -0.3026 -0.7717 0.6546 1094TIP3 H259857 10.263 8.930 11.881 2.0374 -0.1172 -0.8176 1095TIP3 OH259858 10.170 10.769 2.501 -0.0536 -0.3774 -0.0977 1095TIP3 H159859 10.262 10.750 2.515 0.1415 -0.1527 -1.0143 1095TIP3 H259860 10.124 10.708 2.558 0.6740 0.8026 1.8375 1096TIP3 OH259861 8.229 5.918 10.067 0.0137 -0.5210 -0.1393 1096TIP3 H159862 8.160 5.939 10.004 1.3542 0.9007 -1.1904 1096TIP3 H259863 8.222 5.986 10.134 0.6934 -0.0668 -0.5178 1097TIP3 OH259864 7.472 11.543 2.512 -0.5850 -0.0749 -0.4930 1097TIP3 H159865 7.410 11.597 2.463 0.6736 1.3581 -0.5701 1097TIP3 H259866 7.463 11.456 2.474 -1.1661 0.5257 -1.7989 1098TIP3 OH259867 5.629 0.382 1.430 -0.1772 0.1305 0.3127 1098TIP3 H159868 5.545 0.402 1.471 -0.3814 0.5724 -0.3136 1098TIP3 H259869 5.694 0.417 1.491 -0.4369 -0.2220 0.8058 1099TIP3 OH259870 0.612 9.217 4.691 -0.3549 -0.1391 0.0122 1099TIP3 H159871 0.693 9.241 4.737 -0.4911 0.1800 0.0867 1099TIP3 H259872 0.590 9.294 4.640 0.1452 -0.7121 -1.1109 1100TIP3 OH259873 2.104 11.479 3.195 -0.1689 -0.3470 -0.4943 1100TIP3 H159874 2.123 11.537 3.120 -0.4051 -2.4216 -2.2541 1100TIP3 H259875 2.061 11.403 3.156 0.2596 -1.8012 1.7133 1101TIP3 OH259876 7.938 2.658 1.866 0.6209 -0.1691 0.2716 1101TIP3 H159877 7.845 2.637 1.873 0.3987 0.6655 -0.1069 1101TIP3 H259878 7.941 2.753 1.866 1.4005 -0.1805 -0.5531 1102TIP3 OH259879 8.399 1.387 3.946 -0.6120 0.0321 0.0079 1102TIP3 H159880 8.377 1.314 4.004 -1.1568 0.0846 -0.1235 1102TIP3 H259881 8.368 1.465 3.993 -0.6071 0.1187 -0.1318 1103TIP3 OH259882 10.976 4.061 0.240 -0.3297 -0.2502 -1.3235 1103TIP3 H159883 10.886 4.070 0.272 -0.3165 1.6323 -1.7110 1103TIP3 H259884 10.980 4.118 0.163 0.9614 -1.0107 -1.8570 1104TIP3 OH259885 11.354 4.333 11.521 0.6357 0.5272 1.1058 1104TIP3 H159886 11.309 4.253 11.493 2.0105 0.3580 -0.7613 1104TIP3 H259887 11.331 4.342 11.613 0.1092 -1.7965 1.2563 1105TIP3 OH259888 4.398 6.330 1.275 -0.0229 0.5379 0.2707 1105TIP3 H159889 4.453 6.289 1.341 -1.1996 -0.9481 0.3793 1105TIP3 H259890 4.428 6.292 1.192 -0.7598 -0.1444 0.3126 1106TIP3 OH259891 9.282 9.893 11.504 -0.4882 0.2339 -0.1379 1106TIP3 H159892 9.299 9.822 11.442 -0.9581 -0.3542 0.3882 1106TIP3 H259893 9.305 9.856 11.590 -0.6142 0.7625 0.1280 1107TIP3 OH259894 9.474 7.051 2.852 0.4089 0.4486 -0.2803 1107TIP3 H159895 9.446 7.136 2.819 -0.0019 -0.1436 -1.4879 1107TIP3 H259896 9.538 7.020 2.788 -1.1904 -1.1970 -1.1864 1108TIP3 OH259897 6.364 7.541 4.524 0.0414 0.4641 0.4719 1108TIP3 H159898 6.372 7.636 4.532 0.2791 0.4658 0.2198 1108TIP3 H259899 6.272 7.523 4.541 -0.2490 0.8513 -0.6092 1109TIP3 OH259900 9.423 0.276 0.496 -0.6133 0.1471 0.1834 1109TIP3 H159901 9.403 0.196 0.544 1.2432 0.7837 2.1696 1109TIP3 H259902 9.497 0.314 0.543 0.2195 1.7188 -2.2248 1110TIP3 OH259903 6.792 10.481 13.037 0.1655 -0.0313 0.1127 1110TIP3 H159904 6.755 10.454 13.121 -0.1686 -1.0985 -0.3546 1110TIP3 H259905 6.882 10.505 13.057 0.2725 -0.8730 0.6845 1111TIP3 OH259906 5.705 7.424 1.684 0.4430 -0.1915 -0.4766 1111TIP3 H159907 5.774 7.414 1.751 -0.5782 -1.0139 0.4938 1111TIP3 H259908 5.639 7.479 1.726 0.6941 1.0050 -1.5794 1112TIP3 OH259909 4.557 7.722 1.697 -0.2127 0.2455 -0.2852 1112TIP3 H159910 4.601 7.771 1.628 -1.9720 -0.4123 -1.9737 1112TIP3 H259911 4.500 7.787 1.740 -0.9316 0.1581 -1.0885 1113TIP3 OH259912 0.367 11.595 1.837 -0.0946 0.1885 0.7279 1113TIP3 H159913 0.321 11.665 1.881 -0.2251 -0.3133 1.3977 1113TIP3 H259914 0.305 11.522 1.835 0.0835 0.0447 0.1596 1114TIP3 OH259915 2.303 3.275 11.786 0.1050 -0.4168 0.2124 1114TIP3 H159916 2.219 3.321 11.782 -0.4841 -1.5081 -0.3967 1114TIP3 H259917 2.346 3.294 11.703 -1.0743 -2.6157 -0.9929 1115TIP3 OH259918 3.886 3.811 3.877 -0.1013 -0.8973 -0.4118 1115TIP3 H159919 3.795 3.785 3.883 -0.1743 -0.4716 0.5710 1115TIP3 H259920 3.936 3.730 3.889 -0.3440 -0.9315 0.4121 1116TIP3 OH259921 5.044 8.363 12.727 -0.2417 -0.3155 0.3678 1116TIP3 H159922 4.977 8.377 12.794 0.5808 1.6808 0.8752 1116TIP3 H259923 5.039 8.442 12.672 -1.4618 -2.2550 -2.5070 1117TIP3 OH259924 8.827 4.801 9.513 -0.0321 0.3372 0.3046 1117TIP3 H159925 8.914 4.769 9.536 0.5388 0.6817 -1.2925 1117TIP3 H259926 8.814 4.877 9.570 0.9347 0.6017 0.1834 1118TIP3 OH259927 5.520 2.546 12.037 0.5223 0.4294 0.2859 1118TIP3 H159928 5.447 2.576 12.092 -0.1903 2.8389 -1.8039 1118TIP3 H259929 5.477 2.515 11.957 1.7349 0.4754 -0.3906 1119TIP3 OH259930 3.032 7.962 10.019 -0.1009 -0.3220 -0.0089 1119TIP3 H159931 3.111 7.945 10.070 0.0071 -0.1291 -0.1099 1119TIP3 H259932 3.064 8.007 9.941 -0.5720 2.1316 1.1387 1120TIP3 OH259933 3.551 8.923 1.440 0.2136 0.0037 0.3607 1120TIP3 H159934 3.494 8.873 1.499 -0.1422 -0.4191 -0.3332 1120TIP3 H259935 3.554 8.872 1.360 0.2506 0.8558 -0.1946 1121TIP3 OH259936 6.136 2.228 11.720 0.3732 -0.1065 0.1027 1121TIP3 H159937 6.084 2.307 11.709 0.9599 0.0455 -2.0863 1121TIP3 H259938 6.225 2.255 11.696 1.1265 -0.8052 1.9408 1122TIP3 OH259939 5.108 8.626 11.470 0.0798 0.3231 0.2657 1122TIP3 H159940 5.174 8.695 11.475 0.4456 0.2573 -2.3443 1122TIP3 H259941 5.026 8.671 11.453 0.3232 0.1873 -1.4673 1123TIP3 OH259942 8.084 10.460 9.103 -0.4927 -0.2213 -0.4260 1123TIP3 H159943 8.176 10.458 9.074 -0.6177 -2.0394 -0.8216 1123TIP3 H259944 8.035 10.485 9.025 -0.5214 -1.7086 -0.9197 1124TIP3 OH259945 7.629 9.974 3.479 -0.6181 -0.0866 -0.2788 1124TIP3 H159946 7.712 10.023 3.480 -0.0718 -0.8664 2.7286 1124TIP3 H259947 7.632 9.924 3.398 1.1345 1.0561 -0.9941 1125TIP3 OH259948 3.353 6.971 2.632 -0.0523 -0.1638 -0.3416 1125TIP3 H159949 3.408 7.002 2.705 1.4920 2.6132 -2.4979 1125TIP3 H259950 3.407 6.907 2.587 -1.2965 -2.4597 1.2138 1126TIP3 OH259951 1.670 4.657 2.473 -0.4815 -0.3781 -0.2055 1126TIP3 H159952 1.704 4.677 2.560 -1.8391 0.8326 0.0780 1126TIP3 H259953 1.577 4.680 2.478 -0.8377 -1.3860 -1.6380 1127TIP3 OH259954 8.633 7.415 2.990 0.0433 0.1423 -0.1365 1127TIP3 H159955 8.607 7.389 3.079 -0.1593 0.6842 -0.0315 1127TIP3 H259956 8.679 7.498 3.003 -0.9223 0.7701 -0.6470 1128TIP3 OH259957 10.212 2.374 2.613 -0.2194 -0.3160 -0.1274 1128TIP3 H159958 10.201 2.469 2.614 1.4402 -0.0869 0.2916 1128TIP3 H259959 10.128 2.340 2.642 -0.6984 1.0447 0.1831 1129TIP3 OH259960 6.269 8.428 4.737 0.4131 0.2738 -0.2497 1129TIP3 H159961 6.326 8.502 4.715 0.0730 0.6529 0.1404 1129TIP3 H259962 6.294 8.403 4.826 -0.6524 1.0385 0.2817 1130TIP3 OH259963 9.927 11.619 10.548 0.3055 0.6569 -0.2777 1130TIP3 H159964 9.888 11.674 10.480 -0.9320 -0.6667 -0.6762 1130TIP3 H259965 9.902 11.661 10.631 2.3910 2.6619 -0.5623 1131TIP3 OH259966 4.118 10.618 3.782 -0.1039 0.4864 0.0738 1131TIP3 H159967 4.116 10.570 3.865 2.0038 0.0083 -0.1087 1131TIP3 H259968 4.082 10.557 3.718 2.6097 -1.0083 -0.1713 1132TIP3 OH259969 11.755 4.780 11.608 -0.5441 -0.0871 -0.4511 1132TIP3 H159970 11.685 4.843 11.590 -0.9579 -0.3541 0.1852 1132TIP3 H259971 11.759 4.725 11.530 -2.7931 -1.6880 0.4509 1133TIP3 OH259972 9.348 3.353 10.415 -0.2647 0.2978 -0.2306 1133TIP3 H159973 9.405 3.344 10.339 -0.1936 2.8215 -0.5708 1133TIP3 H259974 9.259 3.352 10.379 -0.2126 2.4316 -0.5582 1134TIP3 OH259975 6.535 9.854 1.683 0.0691 0.0887 0.7462 1134TIP3 H159976 6.586 9.934 1.697 0.1792 0.2796 -0.6537 1134TIP3 H259977 6.530 9.814 1.770 1.4799 0.7296 1.1569 1135TIP3 OH259978 4.161 0.722 4.809 0.0119 0.8474 0.8792 1135TIP3 H159979 4.240 0.775 4.818 -0.0016 1.5615 -2.2064 1135TIP3 H259980 4.089 0.785 4.814 -0.0604 1.0275 -1.4665 1136TIP3 OH259981 6.608 11.588 1.361 -0.7536 0.1233 0.1121 1136TIP3 H159982 6.608 11.582 1.457 -1.3300 1.7463 0.2414 1136TIP3 H259983 6.687 11.540 1.334 -0.6214 -0.4112 1.3833 1137TIP3 OH259984 1.362 7.810 11.065 0.1682 -0.0947 0.2621 1137TIP3 H159985 1.413 7.888 11.044 0.2468 -0.0785 0.5104 1137TIP3 H259986 1.271 7.841 11.067 0.1337 -0.1560 -0.3341 1138TIP3 OH259987 7.675 5.940 0.016 0.3406 -0.2934 -0.5124 1138TIP3 H159988 7.626 5.912 0.093 0.0807 -3.2851 -1.6472 1138TIP3 H259989 7.618 5.919 -0.058 1.1137 1.2934 -1.6184 1139TIP3 OH259990 3.094 8.290 10.157 0.4049 0.5744 -0.3994 1139TIP3 H159991 3.057 8.225 10.217 1.9173 1.1469 1.2425 1139TIP3 H259992 3.188 8.276 10.162 0.7184 2.4213 -0.5402 1140TIP3 OH259993 7.557 6.049 2.275 0.1930 0.0866 -0.2060 1140TIP3 H159994 7.626 6.022 2.335 0.6849 1.1690 -0.2498 1140TIP3 H259995 7.522 5.967 2.240 0.9986 -0.5053 0.3315 1141TIP3 OH259996 10.952 4.583 13.086 0.3092 0.1674 0.5155 1141TIP3 H159997 10.861 4.585 13.115 0.4072 1.8990 0.8138 1141TIP3 H259998 10.993 4.657 13.130 1.2057 1.0646 -1.6618 1142TIP3 OH259999 1.541 2.404 11.124 -0.4302 -0.1912 0.2148 1142TIP3 H160000 1.562 2.380 11.214 -0.0752 -1.2798 -0.1381 1142TIP3 H260001 1.606 2.469 11.100 -0.4064 -0.0414 0.6766 1143TIP3 OH260002 11.096 11.208 11.433 0.1766 0.2312 0.1113 1143TIP3 H160003 11.039 11.283 11.417 0.1704 0.1242 -0.4013 1143TIP3 H260004 11.138 11.191 11.348 1.7878 0.9747 0.7249 1144TIP3 OH260005 2.189 8.534 1.618 0.5927 -0.2113 0.2290 1144TIP3 H160006 2.141 8.594 1.561 2.1248 1.8284 0.9461 1144TIP3 H260007 2.133 8.457 1.625 -0.9708 0.6726 -1.6287 1145TIP3 OH260008 1.210 2.481 8.176 0.2216 -0.4846 -0.1038 1145TIP3 H160009 1.180 2.408 8.122 1.7662 -0.5954 -0.8511 1145TIP3 H260010 1.266 2.440 8.242 0.6671 -0.0447 -0.2002 1146TIP3 OH260011 2.838 1.519 10.711 0.0885 0.4275 -0.2231 1146TIP3 H160012 2.857 1.515 10.617 -0.5671 0.3324 -0.3590 1146TIP3 H260013 2.902 1.461 10.752 -0.0547 -0.0626 -0.6858 1147TIP3 OH260014 5.598 0.993 0.778 -0.1901 0.5827 -0.1974 1147TIP3 H160015 5.581 0.914 0.829 -1.0417 0.4756 -0.6368 1147TIP3 H260016 5.607 1.062 0.844 2.9431 -0.2230 0.3653 1148TIP3 OH260017 8.855 3.447 4.193 -0.0688 -0.4897 -0.1964 1148TIP3 H160018 8.863 3.407 4.279 3.4601 -1.3094 -0.7644 1148TIP3 H260019 8.834 3.539 4.211 0.0872 -0.7653 1.4936 1149TIP3 OH260020 4.159 3.254 12.537 0.1215 -0.0779 -0.1911 1149TIP3 H160021 4.214 3.301 12.475 -0.2499 0.3769 -0.1838 1149TIP3 H260022 4.092 3.317 12.562 -0.8412 -0.8432 -0.7576 1150TIP3 OH260023 5.825 10.923 3.835 0.3294 0.8801 0.0292 1150TIP3 H160024 5.740 10.883 3.818 -0.7551 3.0454 0.0639 1150TIP3 H260025 5.877 10.853 3.876 -1.5310 -0.3812 0.3307 1151TIP3 OH260026 0.256 9.131 4.063 -0.0549 -0.0203 -0.1979 1151TIP3 H160027 0.186 9.167 4.118 0.4739 0.4634 0.1590 1151TIP3 H260028 0.335 9.178 4.089 0.4791 -0.8064 -0.3575 1152TIP3 OH260029 11.733 2.877 11.090 -0.1845 0.1303 -0.3123 1152TIP3 H160030 11.669 2.941 11.122 1.2643 0.8145 1.3984 1152TIP3 H260031 11.793 2.929 11.036 0.1974 -0.0652 -0.0743 1153TIP3 OH260032 0.031 10.747 9.022 0.0246 -0.3422 0.2641 1153TIP3 H160033 -0.043 10.724 9.078 -1.8569 0.9813 -1.5626 1153TIP3 H260034 0.089 10.670 9.026 -1.2917 -1.3244 1.8974 1154TIP3 OH260035 1.872 9.598 9.452 -0.0754 -0.3490 -0.3063 1154TIP3 H160036 1.940 9.660 9.425 1.9757 -1.4302 2.0427 1154TIP3 H260037 1.791 9.650 9.450 1.1738 1.7220 -0.7570 1155TIP3 OH260038 4.158 6.205 1.081 0.0005 0.2816 -0.3685 1155TIP3 H160039 4.229 6.144 1.060 0.6989 1.4513 -1.5470 1155TIP3 H260040 4.180 6.237 1.169 1.2158 0.9726 -0.8938 1156TIP3 OH260041 7.023 6.422 2.147 -0.3277 0.3549 0.0401 1156TIP3 H160042 7.019 6.426 2.052 1.5546 0.3171 -0.0825 1156TIP3 H260043 7.014 6.328 2.167 1.8261 0.0288 -0.3137 1157TIP3 OH260044 3.483 -0.010 1.216 0.3386 -0.2506 0.1219 1157TIP3 H160045 3.506 -0.047 1.131 -2.2369 -0.7675 -0.4449 1157TIP3 H260046 3.442 0.074 1.196 -0.5614 -0.5081 0.7908 1158TIP3 OH260047 4.689 8.587 9.508 0.2710 -0.1454 0.6778 1158TIP3 H160048 4.736 8.528 9.568 1.3999 1.1405 1.0983 1158TIP3 H260049 4.722 8.564 9.421 0.2803 -0.5132 0.7759 1159TIP3 OH260050 7.548 1.344 3.625 0.2382 0.0580 0.5158 1159TIP3 H160051 7.629 1.366 3.671 0.8396 1.7210 -1.2204 1159TIP3 H260052 7.513 1.428 3.596 -1.3156 -0.7586 -0.0587 1160TIP3 OH260053 6.840 7.032 1.735 -0.2927 0.4125 0.6110 1160TIP3 H160054 6.900 6.989 1.796 -0.8694 0.6495 1.3573 1160TIP3 H260055 6.753 7.011 1.768 -0.6090 2.4739 1.2581 1161TIP3 OH260056 2.171 4.591 10.813 -0.0241 0.3432 0.0793 1161TIP3 H160057 2.246 4.623 10.763 2.1630 -3.3164 0.6616 1161TIP3 H260058 2.206 4.574 10.900 -1.4930 -1.5632 0.3489 1162TIP3 OH260059 7.442 4.391 1.593 -0.4155 0.2094 0.9207 1162TIP3 H160060 7.368 4.359 1.645 -0.6798 0.4138 0.6785 1162TIP3 H260061 7.410 4.474 1.556 -0.4207 -0.1852 0.0138 1163TIP3 OH260062 2.811 0.903 9.969 0.2072 0.4333 -0.3377 1163TIP3 H160063 2.902 0.892 9.996 0.1945 -2.8004 -1.2784 1163TIP3 H260064 2.816 0.915 9.874 -0.3541 -0.8219 -0.5435 1164TIP3 OH260065 3.980 8.840 2.064 0.7701 0.5516 -0.6584 1164TIP3 H160066 3.988 8.933 2.083 -0.9437 0.8137 -1.0205 1164TIP3 H260067 4.020 8.796 2.139 -0.0980 1.5799 0.4437 1165TIP3 OH260068 4.432 11.555 12.201 0.3135 -0.0856 -0.3292 1165TIP3 H160069 4.442 11.603 12.283 1.2506 0.9982 -1.0398 1165TIP3 H260070 4.399 11.469 12.227 -1.4241 0.9124 1.0060 1166TIP3 OH260071 8.941 2.372 13.032 0.0807 0.4323 0.3761 1166TIP3 H160072 9.033 2.388 13.012 -0.3147 0.9754 -1.0949 1166TIP3 H260073 8.942 2.329 13.118 1.6466 1.1046 0.7180 1167TIP3 OH260074 9.231 2.152 3.546 -0.3553 0.4184 -0.2495 1167TIP3 H160075 9.172 2.149 3.470 0.4838 0.7364 -0.9335 1167TIP3 H260076 9.263 2.242 3.548 -0.4784 0.4532 0.5831 1168TIP3 OH260077 0.242 9.735 0.425 0.9703 0.2364 -0.7365 1168TIP3 H160078 0.323 9.786 0.416 0.4372 1.3213 0.2953 1168TIP3 H260079 0.192 9.755 0.346 1.7472 -0.5584 -1.4548 1169TIP3 OH260080 5.975 0.643 9.089 -0.0230 -0.3398 0.0410 1169TIP3 H160081 6.041 0.586 9.127 0.9520 0.2205 -0.7552 1169TIP3 H260082 5.941 0.694 9.162 -0.2520 -1.2961 0.6082 1170TIP3 OH260083 11.213 1.140 2.789 0.4743 -0.2893 0.9386 1170TIP3 H160084 11.276 1.207 2.815 0.0047 0.7269 -0.3640 1170TIP3 H260085 11.140 1.151 2.850 -0.0890 1.2197 0.0727 1171TIP3 OH260086 3.276 10.162 10.728 -0.9470 -0.0964 0.7536 1171TIP3 H160087 3.226 10.105 10.670 -0.1738 1.2344 -1.3248 1171TIP3 H260088 3.366 10.130 10.721 -0.9688 -0.4841 1.9789 1172TIP3 OH260089 6.981 9.426 12.331 0.3097 0.5005 -0.1266 1172TIP3 H160090 7.016 9.417 12.419 2.0176 0.8314 -0.7390 1172TIP3 H260091 6.986 9.338 12.294 1.9085 0.7863 -0.6839 1173TIP3 OH260092 2.657 1.796 9.095 -0.4070 0.1157 -0.2176 1173TIP3 H160093 2.704 1.804 9.012 0.8923 0.7613 0.5432 1173TIP3 H260094 2.566 1.781 9.069 0.2586 -1.6452 -1.7461 1174TIP3 OH260095 3.090 1.371 12.118 0.0343 0.1694 0.6180 1174TIP3 H160096 3.037 1.417 12.184 -1.6818 0.8730 -1.1494 1174TIP3 H260097 3.149 1.438 12.085 0.0040 0.1538 0.5341 1175TIP3 OH260098 3.065 1.998 9.336 0.0598 0.2101 -0.2586 1175TIP3 H160099 3.087 1.909 9.310 1.8407 1.1851 -2.5508 1175TIP3 H260100 2.970 2.000 9.340 -0.0077 -2.0631 1.1707 1176TIP3 OH260101 8.200 4.294 9.711 0.4274 -0.3411 0.3657 1176TIP3 H160102 8.267 4.354 9.743 -0.3528 0.9265 -0.2929 1176TIP3 H260103 8.228 4.272 9.622 0.1115 -0.0260 0.1879 1177TIP3 OH260104 1.128 2.776 8.291 -0.0554 0.4518 0.1069 1177TIP3 H160105 1.154 2.720 8.218 -1.0470 0.0301 0.0618 1177TIP3 H260106 1.054 2.827 8.257 -2.7853 -2.1247 1.7518 1178TIP3 OH260107 3.550 10.007 3.068 0.1987 -0.3622 0.3128 1178TIP3 H160108 3.532 10.054 2.987 1.0226 -0.2020 0.2065 1178TIP3 H260109 3.520 10.065 3.137 -0.6498 -0.5644 0.1279 1179TIP3 OH260110 8.439 2.196 9.717 -0.0726 0.7348 -0.3575 1179TIP3 H160111 8.399 2.277 9.749 -1.2220 -0.3185 0.9706 1179TIP3 H260112 8.506 2.175 9.782 -0.9544 -0.2816 0.2365 1180TIP3 OH260113 1.987 11.168 11.560 -0.3502 -0.1473 0.0920 1180TIP3 H160114 2.064 11.111 11.556 -0.7905 -0.7034 -0.6133 1180TIP3 H260115 1.913 11.109 11.572 -0.6418 0.4139 1.2086 1181TIP3 OH260116 10.350 8.415 1.054 0.6070 0.0419 -0.0852 1181TIP3 H160117 10.294 8.370 0.990 0.4727 0.9894 -0.6619 1181TIP3 H260118 10.362 8.351 1.124 -1.5928 -0.0532 0.2861 1182TIP3 OH260119 7.072 3.519 9.904 0.8055 -0.0959 -0.0835 1182TIP3 H160120 7.121 3.493 9.982 2.3325 0.6517 -0.7644 1182TIP3 H260121 7.106 3.463 9.835 -0.6656 -0.8762 -0.2312 1183TIP3 OH260122 11.207 10.850 12.126 -0.1034 0.0457 -0.0965 1183TIP3 H160123 11.152 10.772 12.116 -1.8848 0.7879 2.8029 1183TIP3 H260124 11.241 10.844 12.215 0.1254 2.3057 0.0250 1184TIP3 OH260125 8.524 1.263 3.474 0.5444 0.0472 0.2857 1184TIP3 H160126 8.430 1.245 3.483 0.6397 -0.4726 0.2384 1184TIP3 H260127 8.561 1.183 3.437 1.1183 -0.0244 0.9769 1185TIP3 OH260128 0.690 2.631 8.656 0.5645 0.5273 0.0198 1185TIP3 H160129 0.600 2.653 8.678 0.8336 1.5951 0.0972 1185TIP3 H260130 0.684 2.549 8.608 -0.3474 0.0080 0.9784 1186TIP3 OH260131 10.502 4.877 7.452 -0.1034 -0.1885 0.4437 1186TIP3 H160132 10.544 4.926 7.381 -1.1916 -1.2623 -0.9897 1186TIP3 H260133 10.446 4.813 7.408 0.7248 -2.2979 2.2344 1187TIP3 OH260134 8.992 8.040 4.439 0.1221 0.0100 0.1562 1187TIP3 H160135 9.080 8.006 4.428 0.8182 1.7547 -0.0905 1187TIP3 H260136 8.941 7.967 4.473 1.7612 -0.9096 0.7182 1188TIP3 OH260137 0.443 7.949 9.050 0.4610 -0.0006 0.3814 1188TIP3 H160138 0.385 8.003 8.997 2.2216 0.4800 -1.1660 1188TIP3 H260139 0.421 7.973 9.141 0.7186 2.8895 -0.2133 1189TIP3 OH260140 10.348 0.254 9.791 -0.4055 -0.1318 -0.3442 1189TIP3 H160141 10.415 0.264 9.724 -1.7473 1.0042 -1.5977 1189TIP3 H260142 10.268 0.289 9.750 -1.1730 1.0935 1.9926 1190TIP3 OH260143 10.337 10.586 11.090 0.3994 -0.0168 -0.0015 1190TIP3 H160144 10.405 10.645 11.058 -0.1860 -0.2278 -1.7416 1190TIP3 H260145 10.285 10.564 11.013 -1.3727 -0.2440 1.1828 1191TIP3 OH260146 2.563 2.925 0.500 0.1765 -0.3582 0.4066 1191TIP3 H160147 2.591 2.986 0.432 0.6504 -1.2305 -0.2106 1191TIP3 H260148 2.626 2.937 0.571 0.9948 -0.9557 -0.1964 1192TIP3 OH260149 5.891 10.142 2.107 0.2321 -0.2171 0.0330 1192TIP3 H160150 5.949 10.217 2.120 0.3942 -0.3930 0.3296 1192TIP3 H260151 5.940 10.067 2.141 -0.3902 -0.2804 0.8209 1193TIP3 OH260152 1.905 9.087 10.413 0.2684 -0.4904 -0.0629 1193TIP3 H160153 1.950 9.049 10.488 2.2991 -1.6594 -1.7834 1193TIP3 H260154 1.815 9.056 10.422 0.6251 -1.2080 1.4526 1194TIP3 OH260155 5.423 0.453 13.158 -0.2594 0.6574 -0.3278 1194TIP3 H160156 5.364 0.467 13.084 -0.3689 0.2832 -0.3102 1194TIP3 H260157 5.373 0.483 13.234 0.2034 1.9413 -0.5109 1195TIP3 OH260158 4.777 1.165 0.713 -1.0190 -0.0387 0.1959 1195TIP3 H160159 4.771 1.119 0.629 -0.0211 0.8730 -0.3996 1195TIP3 H260160 4.857 1.218 0.706 -0.3175 -0.7301 2.1197 1196TIP3 OH260161 10.627 0.952 0.826 0.3831 -0.1813 0.3932 1196TIP3 H160162 10.681 0.874 0.814 -0.0179 -0.4733 0.4662 1196TIP3 H260163 10.625 0.993 0.740 -0.7134 -1.1148 -0.0543 1197TIP3 OH260164 4.260 8.607 1.083 0.3291 0.4579 0.2198 1197TIP3 H160165 4.233 8.671 1.017 -1.2848 -0.0306 0.3678 1197TIP3 H260166 4.301 8.536 1.033 -0.0591 0.5073 -0.1702 1198TIP3 OH260167 11.475 0.581 8.948 -0.1507 0.5477 -0.2570 1198TIP3 H160168 11.388 0.590 8.985 0.3323 -1.2616 1.5355 1198TIP3 H260169 11.533 0.627 9.009 0.3196 0.2020 -0.4267 1199TIP3 OH260170 7.951 2.860 1.126 -0.0945 -0.0691 0.2978 1199TIP3 H160171 7.997 2.776 1.135 1.4392 0.8000 0.7649 1199TIP3 H260172 7.988 2.915 1.195 -0.8192 1.1296 -0.2530 1200TIP3 OH260173 3.942 4.619 11.232 0.2840 -0.2629 0.2293 1200TIP3 H160174 3.848 4.630 11.246 0.5103 0.1129 1.6990 1200TIP3 H260175 3.982 4.681 11.294 1.4880 0.1693 -0.9425 1201TIP3 OH260176 2.814 3.924 3.233 -0.0429 0.5117 0.2602 1201TIP3 H160177 2.887 3.868 3.258 -1.3263 -0.3656 2.3427 1201TIP3 H260178 2.837 4.010 3.266 0.4983 0.4933 -0.0522 1202TIP3 OH260179 5.912 11.178 10.047 -0.2739 -0.4400 -0.4712 1202TIP3 H160180 5.866 11.244 9.995 -0.0376 1.7877 1.9300 1202TIP3 H260181 5.874 11.095 10.020 -0.5452 0.6163 -3.6967 1203TIP3 OH260182 0.019 6.077 2.312 -0.0548 -0.1038 -0.2523 1203TIP3 H160183 0.013 6.047 2.221 -1.0826 1.7225 -0.8434 1203TIP3 H260184 0.078 6.153 2.309 -0.6719 0.4203 0.4681 1204TIP3 OH260185 8.688 5.387 2.682 0.5052 -0.1029 -0.2977 1204TIP3 H160186 8.719 5.474 2.655 -1.3902 0.8286 0.3467 1204TIP3 H260187 8.629 5.405 2.755 0.6513 -2.0221 0.3313 1205TIP3 OH260188 6.801 4.573 12.823 0.0282 -0.0269 0.3362 1205TIP3 H160189 6.814 4.505 12.889 -0.3000 -0.3155 0.1082 1205TIP3 H260190 6.740 4.534 12.761 2.3193 -0.7688 -1.5815 1206TIP3 OH260191 0.059 0.794 11.976 0.0554 -0.2495 0.2727 1206TIP3 H160192 0.132 0.841 12.016 0.5861 0.4667 -1.4631 1206TIP3 H260193 -0.018 0.849 11.993 0.5081 0.7748 -0.8611 1207TIP3 OH260194 2.689 4.254 11.763 -0.2605 0.2064 0.1449 1207TIP3 H160195 2.739 4.237 11.842 -1.0856 1.4460 0.9724 1207TIP3 H260196 2.604 4.215 11.779 -0.2579 -0.0143 -0.3632 1208TIP3 OH260197 2.159 1.173 11.130 -0.0480 0.1641 0.1276 1208TIP3 H160198 2.114 1.191 11.047 1.6480 0.6476 -0.7362 1208TIP3 H260199 2.094 1.128 11.184 -2.0386 2.1788 -0.4739 1209TIP3 OH260200 5.377 1.581 0.839 0.3543 -0.5624 -0.3350 1209TIP3 H160201 5.322 1.604 0.914 2.6627 -1.5340 1.8080 1209TIP3 H260202 5.333 1.506 0.798 -0.0533 -1.2084 1.2103 1210TIP3 OH260203 3.859 4.053 4.045 -0.2304 0.2902 0.1026 1210TIP3 H160204 3.815 4.123 3.996 -0.3595 0.6145 0.6710 1210TIP3 H260205 3.876 3.985 3.980 -2.2679 -0.1811 -0.0062 1211TIP3 OH260206 2.853 3.019 4.244 -0.1266 -0.4800 -0.8350 1211TIP3 H160207 2.854 2.925 4.263 0.0643 -0.5624 -1.2449 1211TIP3 H260208 2.817 3.059 4.324 0.0408 -0.8752 -0.5560 1212TIP3 OH260209 10.964 6.069 7.712 0.3290 -0.3830 0.2028 1212TIP3 H160210 11.036 6.092 7.653 -0.5020 -1.5842 -1.3453 1212TIP3 H260211 10.999 6.084 7.800 1.5515 1.6426 -0.5586 1213TIP3 OH260212 0.817 5.490 3.410 -0.2631 -0.6305 -1.0129 1213TIP3 H160213 0.725 5.506 3.431 -0.2772 -1.4395 -0.4381 1213TIP3 H260214 0.839 5.409 3.455 1.3297 0.6462 0.6612 1214TIP3 OH260215 10.858 1.731 11.654 0.5378 -1.0954 -0.1278 1214TIP3 H160216 10.821 1.738 11.566 0.2397 -3.1545 -0.2129 1214TIP3 H260217 10.800 1.784 11.709 0.0574 -0.7187 -0.9903 1215TIP3 OH260218 5.050 1.624 9.993 -0.1241 0.5484 0.3771 1215TIP3 H160219 5.041 1.529 9.999 -2.0486 0.6680 0.2204 1215TIP3 H260220 5.005 1.646 9.911 -0.5436 1.6579 0.8872 1216TIP3 OH260221 0.732 2.564 2.468 -0.2405 0.5632 -0.3933 1216TIP3 H160222 0.734 2.630 2.399 0.8757 0.8361 -0.1178 1216TIP3 H260223 0.802 2.589 2.528 -0.0714 -0.6373 -0.0594 1217TIP3 OH260224 7.206 2.801 11.525 -0.1643 -0.0334 0.4902 1217TIP3 H160225 7.146 2.726 11.528 -1.6447 0.9154 -2.2124 1217TIP3 H260226 7.150 2.877 11.511 1.5050 1.1818 -0.0022 1218TIP3 OH260227 4.798 3.227 0.204 -0.1774 -0.3024 -0.3372 1218TIP3 H160228 4.844 3.310 0.198 0.9608 -0.7649 1.3127 1218TIP3 H260229 4.784 3.200 0.113 0.5448 1.0785 -0.8789 1219TIP3 OH260230 7.924 0.983 11.895 -0.1346 0.1001 0.2100 1219TIP3 H160231 7.833 0.956 11.887 -0.1503 0.2480 -0.1414 1219TIP3 H260232 7.975 0.906 11.870 -0.1667 0.1221 0.0788 1220TIP3 OH260233 3.675 8.015 10.623 -0.3449 0.9031 -0.0633 1220TIP3 H160234 3.637 7.932 10.651 1.4178 -0.0179 -0.2554 1220TIP3 H260235 3.707 7.999 10.534 0.0268 1.7675 -0.1018 1221TIP3 OH260236 9.637 11.158 1.151 0.2017 -0.3653 -0.6428 1221TIP3 H160237 9.725 11.186 1.124 0.5810 -1.1361 -0.2257 1221TIP3 H260238 9.597 11.238 1.185 1.4656 -0.3941 1.0496 1222TIP3 OH260239 0.062 10.068 11.622 0.5587 -0.0891 0.2425 1222TIP3 H160240 0.105 10.010 11.684 1.9697 1.3659 0.7060 1222TIP3 H260241 0.133 10.122 11.586 -0.1817 -0.8487 -2.6723 1223TIP3 OH260242 9.121 3.531 10.109 0.1274 0.4222 0.3052 1223TIP3 H160243 9.086 3.492 10.188 -0.5502 -0.5734 -0.4698 1223TIP3 H260244 9.052 3.522 10.044 0.8492 0.7628 -0.5423 1224TIP3 OH260245 3.863 0.902 2.519 0.0039 0.2510 0.3746 1224TIP3 H160246 3.828 0.928 2.604 0.3137 1.0567 0.2705 1224TIP3 H260247 3.884 0.810 2.528 -1.0092 0.0538 0.8154 1225TIP3 OH260248 10.261 6.078 11.948 0.3172 -0.4636 -0.1758 1225TIP3 H160249 10.266 6.118 12.035 0.4223 -0.2809 -0.2659 1225TIP3 H260250 10.314 5.998 11.955 2.0718 0.6069 -0.6573 1226TIP3 OH260251 10.333 3.791 10.245 -0.0943 0.2087 0.1407 1226TIP3 H160252 10.398 3.773 10.312 1.4292 -1.2124 -1.6064 1226TIP3 H260253 10.368 3.866 10.197 -0.8024 0.7471 0.4450 1227TIP3 OH260254 5.345 10.951 1.871 0.2854 0.1378 0.4697 1227TIP3 H160255 5.439 10.942 1.882 0.3531 0.2263 0.0080 1227TIP3 H260256 5.309 10.866 1.897 0.7313 -0.8004 -1.7688 1228TIP3 OH260257 5.324 6.290 1.387 0.6790 0.1229 0.2978 1228TIP3 H160258 5.273 6.213 1.413 -0.8335 0.3612 -1.7473 1228TIP3 H260259 5.371 6.315 1.467 -1.1245 -1.1156 1.8478 1229TIP3 OH260260 5.539 9.034 12.517 0.5171 -0.0415 0.5673 1229TIP3 H160261 5.481 9.072 12.583 0.2217 0.5133 0.0080 1229TIP3 H260262 5.495 9.053 12.434 1.2687 -0.0348 0.1689 1230TIP3 OH260263 9.255 10.222 12.594 -0.6448 0.6202 -0.1318 1230TIP3 H160264 9.189 10.277 12.637 -1.8213 0.0301 -1.1274 1230TIP3 H260265 9.205 10.165 12.536 0.4452 -2.2586 1.5952 1231TIP3 OH260266 10.176 1.458 9.473 -0.4602 -0.3345 0.0472 1231TIP3 H160267 10.148 1.514 9.546 -1.2569 0.4871 -0.8589 1231TIP3 H260268 10.263 1.489 9.451 -0.7643 0.3354 -0.2292 1232TIP3 OH260269 2.893 0.261 9.781 -0.1752 0.6754 -0.5179 1232TIP3 H160270 2.927 0.180 9.743 1.1027 0.7379 0.4051 1232TIP3 H260271 2.833 0.232 9.850 3.0833 0.2704 2.4458 1233TIP3 OH260272 6.244 5.387 1.363 0.1218 0.2491 0.2833 1233TIP3 H160273 6.300 5.326 1.411 0.1909 1.4239 1.7598 1233TIP3 H260274 6.233 5.347 1.276 -0.0390 -1.9633 1.2622 1234TIP3 OH260275 5.266 1.092 2.178 0.2111 -0.1120 -0.1723 1234TIP3 H160276 5.201 1.140 2.228 -0.5003 -0.9524 -0.2696 1234TIP3 H260277 5.347 1.142 2.190 -0.0723 0.0335 1.3254 1235TIP3 OH260278 3.285 2.239 3.887 -0.6599 -0.0833 -0.2192 1235TIP3 H160279 3.251 2.312 3.836 -1.6051 0.0605 0.5903 1235TIP3 H260280 3.212 2.212 3.942 0.2256 -0.4544 0.8071 1236TIP3 OH260281 8.324 5.114 10.542 -0.1061 -0.6998 0.1024 1236TIP3 H160282 8.286 5.089 10.626 -1.8788 -1.6385 -0.9260 1236TIP3 H260283 8.273 5.067 10.476 0.0764 1.3193 -1.6304 1237TIP3 OH260284 3.519 1.163 0.610 -0.3041 -0.3486 -0.2626 1237TIP3 H160285 3.542 1.221 0.683 1.5501 -3.2338 1.6702 1237TIP3 H260286 3.430 1.132 0.630 -0.6597 0.5505 -0.4372 1238TIP3 OH260287 8.835 8.925 2.528 -0.2426 0.0893 0.3856 1238TIP3 H160288 8.904 8.865 2.502 0.2256 1.2699 -1.2871 1238TIP3 H260289 8.779 8.933 2.451 0.0402 2.1870 0.3193 1239TIP3 OH260290 8.940 10.375 12.503 0.0247 0.1826 -0.0338 1239TIP3 H160291 8.972 10.428 12.575 1.6216 -2.8996 1.7367 1239TIP3 H260292 9.011 10.375 12.439 -0.5018 1.1291 -0.6482 1240TIP3 OH260293 9.647 6.718 7.564 0.4565 -0.1094 -0.5703 1240TIP3 H160294 9.646 6.791 7.502 1.4020 2.2543 1.9925 1240TIP3 H260295 9.555 6.697 7.579 0.1763 0.4055 -1.4770 1241TIP3 OH260296 8.527 11.142 2.489 -0.0084 -0.0606 0.1632 1241TIP3 H160297 8.552 11.082 2.559 0.7996 1.5158 1.3043 1241TIP3 H260298 8.550 11.229 2.523 0.2837 0.7755 -2.0265 1242TIP3 OH260299 8.118 7.076 9.193 -0.5323 -0.1979 0.3143 1242TIP3 H160300 8.142 7.044 9.107 -0.8678 1.9698 -0.6557 1242TIP3 H260301 8.026 7.050 9.204 -0.3205 -0.9716 0.2833 1243TIP3 OH260302 5.349 7.531 3.998 0.3530 -0.6684 -0.3223 1243TIP3 H160303 5.299 7.591 3.942 -0.0904 1.1354 1.8603 1243TIP3 H260304 5.288 7.505 4.066 1.7586 -0.0387 1.2513 1244TIP3 OH260305 4.653 4.682 9.479 -0.5393 -0.1116 -0.3197 1244TIP3 H160306 4.652 4.777 9.469 -0.7654 -0.1836 -1.0119 1244TIP3 H260307 4.626 4.668 9.570 -1.1511 0.4600 -0.4035 1245TIP3 OH260308 7.019 4.299 10.993 -0.0189 -0.5552 0.4667 1245TIP3 H160309 6.984 4.250 11.067 -0.6764 1.3507 1.4787 1245TIP3 H260310 7.075 4.366 11.031 -0.8126 0.8323 -0.6697 1246TIP3 OH260311 4.940 2.682 1.259 -0.2260 0.0273 0.2892 1246TIP3 H160312 4.968 2.678 1.350 -0.7297 -2.6424 0.4003 1246TIP3 H260313 4.854 2.725 1.263 0.5671 1.6725 0.7808 1247TIP3 OH260314 0.697 8.391 11.401 0.6740 -0.2648 0.0099 1247TIP3 H160315 0.727 8.426 11.316 -0.9751 -0.0610 -0.5234 1247TIP3 H260316 0.664 8.304 11.380 -1.1048 0.3357 0.1242 1248TIP3 OH260317 6.342 4.912 0.124 0.3172 -0.1413 0.1922 1248TIP3 H160318 6.367 4.826 0.092 0.2201 -1.0300 2.3371 1248TIP3 H260319 6.342 4.904 0.220 0.8615 2.3923 0.4949 1249TIP3 OH260320 8.542 2.171 3.726 -0.7740 -0.0239 0.5196 1249TIP3 H160321 8.478 2.230 3.686 0.2744 0.9379 0.2187 1249TIP3 H260322 8.627 2.207 3.701 -0.0835 -0.0908 2.6033 1250TIP3 OH260323 0.497 0.073 10.929 0.2761 0.1369 -0.4065 1250TIP3 H160324 0.445 0.108 10.857 -0.2804 -1.6161 -0.9117 1250TIP3 H260325 0.580 0.047 10.888 -0.3998 -1.7708 -0.6922 1251TIP3 OH260326 4.605 3.480 0.340 0.2610 0.3267 0.3815 1251TIP3 H160327 4.683 3.522 0.305 -0.0113 1.5490 1.1811 1251TIP3 H260328 4.539 3.549 0.343 -1.1912 -0.8997 -1.1879 1252TIP3 OH260329 3.549 8.868 2.626 -0.5895 0.0341 -0.0751 1252TIP3 H160330 3.625 8.889 2.571 -0.9369 2.4542 0.2455 1252TIP3 H260331 3.584 8.809 2.693 0.1492 -1.8412 -1.9939 1253TIP3 OH260332 10.414 8.697 3.652 -0.0080 0.0200 -0.5285 1253TIP3 H160333 10.439 8.621 3.601 -2.0965 0.5400 -2.4575 1253TIP3 H260334 10.331 8.672 3.694 0.8382 0.1917 1.3455 1254TIP3 OH260335 2.953 9.881 2.383 -0.5491 0.3432 -0.2341 1254TIP3 H160336 2.890 9.941 2.345 -0.1670 0.3310 -0.9109 1254TIP3 H260337 2.985 9.829 2.309 0.7806 0.8318 -0.0329 1255TIP3 OH260338 7.037 0.932 10.822 0.0691 0.1533 -0.5377 1255TIP3 H160339 7.111 0.874 10.841 0.7830 1.3001 0.3086 1255TIP3 H260340 6.987 0.935 10.903 -0.4305 0.0744 -0.8368 1256TIP3 OH260341 7.839 7.405 3.372 0.0718 -0.2101 -0.1077 1256TIP3 H160342 7.806 7.341 3.308 0.7390 1.1012 -1.8241 1256TIP3 H260343 7.934 7.400 3.363 0.1332 0.8509 -0.1042 1257TIP3 OH260344 11.065 8.136 8.465 0.4179 -0.1850 0.0570 1257TIP3 H160345 11.076 8.115 8.372 0.5040 1.9953 -0.4860 1257TIP3 H260346 11.001 8.207 8.465 -1.3908 -1.7040 1.8983 1258TIP3 OH260347 3.496 1.291 3.639 -0.4850 -0.1744 -0.0402 1258TIP3 H160348 3.444 1.286 3.559 -0.3654 0.2855 -0.1519 1258TIP3 H260349 3.486 1.382 3.668 -0.5696 -0.3464 0.4950 1259TIP3 OH260350 2.945 1.359 2.550 -0.6398 -1.0176 0.0756 1259TIP3 H160351 2.952 1.266 2.525 -0.8406 -1.2340 0.8180 1259TIP3 H260352 3.024 1.376 2.601 -0.1095 -0.5067 -0.8948 1260TIP3 OH260353 9.773 10.737 9.360 -0.0202 -0.0773 -0.1067 1260TIP3 H160354 9.698 10.728 9.302 -0.7984 -0.9750 0.9920 1260TIP3 H260355 9.848 10.714 9.305 -1.0065 -4.1058 -0.0679 1261TIP3 OH260356 4.940 6.573 10.679 0.4247 0.2206 0.0243 1261TIP3 H160357 4.867 6.574 10.741 -0.1191 -0.1561 -0.5936 1261TIP3 H260358 4.942 6.661 10.642 1.1886 0.6578 1.0590 1262TIP3 OH260359 4.712 10.671 8.841 -0.1424 -0.0682 0.4093 1262TIP3 H160360 4.804 10.645 8.832 -0.3945 -0.8046 -0.2118 1262TIP3 H260361 4.708 10.717 8.925 0.3405 -2.1644 1.6757 1263TIP3 OH260362 8.068 5.156 3.746 -0.2710 -0.2497 -0.3210 1263TIP3 H160363 8.003 5.193 3.806 1.4260 -1.3001 2.3902 1263TIP3 H260364 8.135 5.224 3.739 -0.5912 -0.0280 -1.2737 1264TIP3 OH260365 11.777 0.252 2.724 0.0495 -0.7773 1.0357 1264TIP3 H160366 11.794 0.314 2.794 0.2901 0.3438 0.0049 1264TIP3 H260367 11.683 0.261 2.706 -0.0502 -1.1944 1.3098 1265TIP3 OH260368 3.556 0.679 4.894 -0.0173 -0.5235 0.1279 1265TIP3 H160369 3.492 0.699 4.826 0.4155 1.2256 0.2028 1265TIP3 H260370 3.518 0.715 4.974 0.9909 0.4298 0.1949 1266TIP3 OH260371 1.257 1.754 11.507 0.3990 0.6142 -0.6728 1266TIP3 H160372 1.168 1.736 11.477 0.1384 0.8778 -0.0767 1266TIP3 H260373 1.246 1.786 11.597 1.1191 0.3452 -0.4850 1267TIP3 OH260374 1.526 4.836 12.515 -0.6904 -0.2849 0.3633 1267TIP3 H160375 1.458 4.770 12.498 -0.4879 -0.8729 1.7019 1267TIP3 H260376 1.549 4.869 12.428 -0.9991 -1.7780 -0.3312 1268TIP3 OH260377 1.453 9.452 9.116 -0.3931 -0.0359 -0.0632 1268TIP3 H160378 1.410 9.379 9.161 2.5951 -1.0988 1.3242 1268TIP3 H260379 1.479 9.512 9.186 -1.3594 1.6190 -1.0447 1269TIP3 OH260380 1.796 2.169 0.792 -0.0105 0.7180 0.4835 1269TIP3 H160381 1.815 2.263 0.792 0.0509 0.7077 1.3069 1269TIP3 H260382 1.760 2.152 0.879 0.1738 -0.0637 0.4088 1270TIP3 OH260383 3.573 11.521 10.868 -0.7961 0.2786 -0.6372 1270TIP3 H160384 3.617 11.586 10.812 -1.3497 0.2548 -1.1083 1270TIP3 H260385 3.481 11.526 10.843 -0.9675 -0.1180 -0.0983 1271TIP3 OH260386 5.968 2.932 2.037 0.7883 0.3502 -0.1964 1271TIP3 H160387 6.013 3.014 2.019 1.6593 -0.0177 0.2641 1271TIP3 H260388 6.009 2.869 1.978 0.8132 0.0327 0.1560 1272TIP3 OH260389 4.392 10.480 0.599 -0.2660 -0.0908 0.2229 1272TIP3 H160390 4.470 10.533 0.618 0.7118 -1.8119 1.3692 1272TIP3 H260391 4.376 10.431 0.680 -3.0074 0.7130 0.2516 1273TIP3 OH260392 8.933 11.529 11.045 0.4770 0.0581 0.2588 1273TIP3 H160393 8.909 11.494 11.130 0.9009 0.7202 0.6568 1273TIP3 H260394 9.014 11.578 11.060 1.5204 -1.2347 -0.8392 1274TIP3 OH260395 9.937 1.323 10.954 0.6002 0.7044 -0.3225 1274TIP3 H160396 9.865 1.379 10.980 -1.4271 -1.0342 -1.8551 1274TIP3 H260397 9.906 1.278 10.875 2.6497 -1.4847 -0.0137 1275TIP3 OH260398 11.800 2.145 3.801 -0.5232 0.3529 -0.1647 1275TIP3 H160399 11.768 2.142 3.891 -0.3065 -0.2197 -0.1011 1275TIP3 H260400 11.794 2.237 3.776 -1.9489 0.3176 -0.0579 1276TIP3 OH260401 0.437 2.085 9.077 0.3219 0.0348 0.1890 1276TIP3 H160402 0.442 2.031 9.156 0.4644 -0.0162 0.1450 1276TIP3 H260403 0.453 2.024 9.005 0.2482 0.0918 0.1242 1277TIP3 OH260404 5.112 3.305 9.394 -0.1528 0.0663 -0.0611 1277TIP3 H160405 5.127 3.393 9.429 -0.4855 0.5920 -1.1912 1277TIP3 H260406 5.176 3.296 9.323 0.8035 -1.1410 0.9044 1278TIP3 OH260407 0.288 4.413 0.375 0.5745 -0.6737 0.4983 1278TIP3 H160408 0.239 4.332 0.383 2.0213 -1.5220 1.3399 1278TIP3 H260409 0.286 4.434 0.282 -0.3230 -1.3403 0.3553 1279TIP3 OH260410 1.801 6.821 9.817 -0.1452 -0.3836 -0.2198 1279TIP3 H160411 1.883 6.831 9.770 -0.9365 -1.0775 -1.8077 1279TIP3 H260412 1.827 6.791 9.904 1.2344 -1.6286 -1.0250 1280TIP3 OH260413 4.222 0.914 10.797 -0.1228 -0.0832 0.5496 1280TIP3 H160414 4.187 0.966 10.869 0.0924 1.7123 -0.5823 1280TIP3 H260415 4.305 0.955 10.776 -0.5416 -0.0804 -1.2325 1281TIP3 OH260416 2.727 3.379 1.949 -0.1631 -0.1272 0.3614 1281TIP3 H160417 2.644 3.373 1.997 -0.5233 -1.2407 -0.3471 1281TIP3 H260418 2.743 3.473 1.940 -1.4515 0.1105 0.3490 1282TIP3 OH260419 3.303 1.743 1.827 -0.7186 -0.8400 -0.3106 1282TIP3 H160420 3.225 1.799 1.826 -1.6373 -2.0550 0.2436 1282TIP3 H260421 3.342 1.754 1.741 -0.3268 1.3763 0.1018 1283TIP3 OH260422 3.549 2.254 3.959 0.3905 -0.7854 -0.1450 1283TIP3 H160423 3.458 2.270 3.936 0.6871 -0.9640 -1.5814 1283TIP3 H260424 3.586 2.341 3.975 0.5942 -0.4353 -2.2353 1284TIP3 OH260425 8.012 11.722 12.907 0.0895 0.1285 -0.0220 1284TIP3 H160426 7.997 11.666 12.831 0.2113 -0.9274 0.7057 1284TIP3 H260427 8.032 11.661 12.978 -0.0993 1.0902 0.8815 1285TIP3 OH260428 7.366 0.472 10.771 -0.5228 0.2690 0.2527 1285TIP3 H160429 7.436 0.408 10.787 -0.7150 -0.4112 -1.3963 1285TIP3 H260430 7.307 0.462 10.846 -0.8413 -1.9465 -0.2229 1286TIP3 OH260431 10.028 5.964 3.767 0.2552 0.1191 0.8480 1286TIP3 H160432 10.007 5.883 3.719 -0.5903 1.0632 -0.4746 1286TIP3 H260433 10.123 5.971 3.762 0.4750 -1.4520 2.1423 1287TIP3 OH260434 2.004 8.637 12.454 0.0107 -0.2641 0.0710 1287TIP3 H160435 1.934 8.572 12.447 -1.4904 1.0849 1.8167 1287TIP3 H260436 2.046 8.618 12.538 0.6022 0.0796 -0.1367 1288TIP3 OH260437 0.330 9.256 9.435 -0.2457 -0.3602 -0.0495 1288TIP3 H160438 0.344 9.328 9.373 2.2065 -0.2064 0.5945 1288TIP3 H260439 0.270 9.197 9.389 -0.9916 1.2370 -1.2749 1289TIP3 OH260440 4.197 11.170 11.147 -0.0038 0.2936 0.0040 1289TIP3 H160441 4.225 11.230 11.216 1.9130 -2.3624 1.6904 1289TIP3 H260442 4.126 11.120 11.185 -1.0792 0.8908 -1.1294 1290TIP3 OH260443 0.910 4.675 3.937 0.1150 -0.0614 0.6517 1290TIP3 H160444 0.915 4.745 3.871 -0.5489 -0.7742 -0.1841 1290TIP3 H260445 0.822 4.639 3.926 0.3210 -0.7881 1.3281 1291TIP3 OH260446 5.108 11.578 0.036 0.2706 0.7755 -0.1953 1291TIP3 H160447 5.032 11.637 0.043 0.0799 0.7482 -1.7084 1291TIP3 H260448 5.183 11.637 0.030 0.3033 0.8147 0.5163 1292TIP3 OH260449 0.076 7.953 8.122 -0.5282 -0.4778 0.5773 1292TIP3 H160450 0.052 7.869 8.082 0.8168 -0.0078 -1.3416 1292TIP3 H260451 0.049 8.019 8.058 -1.8915 0.6399 2.2080 1293TIP3 OH260452 2.546 9.922 3.992 -0.5129 0.0707 0.6739 1293TIP3 H160453 2.580 9.879 4.071 -4.0851 -1.5759 1.5498 1293TIP3 H260454 2.602 9.890 3.921 0.6323 -1.2681 2.1041 1294TIP3 OH260455 1.469 4.911 3.741 0.2887 0.1212 0.0087 1294TIP3 H160456 1.454 4.953 3.657 1.6674 -1.6188 -1.1872 1294TIP3 H260457 1.562 4.890 3.741 0.4522 0.6093 2.2579 1295TIP3 OH260458 0.522 0.886 4.629 0.8252 -0.0853 -0.4287 1295TIP3 H160459 0.568 0.965 4.601 0.2350 0.6714 0.6738 1295TIP3 H260460 0.585 0.841 4.686 0.5629 0.4471 0.2870 1296TIP3 OH260461 0.181 5.168 9.479 -0.1484 -0.4899 0.1234 1296TIP3 H160462 0.109 5.220 9.444 -0.7271 -1.2692 0.1227 1296TIP3 H260463 0.259 5.203 9.436 -0.4109 0.9034 0.7224 1297TIP3 OH260464 1.515 7.434 3.569 -0.6095 -0.4088 0.3436 1297TIP3 H160465 1.498 7.364 3.507 -0.5159 -0.2176 0.1014 1297TIP3 H260466 1.449 7.500 3.550 -0.1276 -0.0303 -0.0452 1298TIP3 OH260467 5.371 10.174 3.896 0.5881 0.0055 0.4347 1298TIP3 H160468 5.326 10.223 3.965 1.4685 2.2872 -0.5536 1298TIP3 H260469 5.364 10.228 3.818 1.7125 -1.4025 -0.7083 1299TIP3 OH260470 0.547 2.050 0.999 -0.4449 -0.6934 -0.0464 1299TIP3 H160471 0.468 2.026 0.951 -0.1625 -1.6391 -0.0637 1299TIP3 H260472 0.529 2.023 1.089 -0.4485 -0.1758 0.1084 1300TIP3 OH260473 2.411 3.921 2.692 -0.1116 -0.3176 0.1208 1300TIP3 H160474 2.416 3.826 2.681 -0.7650 -0.4034 0.5369 1300TIP3 H260475 2.500 3.951 2.672 -0.4268 -0.7550 -2.3442 1301TIP3 OH260476 9.130 9.170 1.354 -0.0072 -0.9199 0.1625 1301TIP3 H160477 9.126 9.130 1.267 -0.2549 0.4214 -0.4769 1301TIP3 H260478 9.214 9.142 1.390 0.0015 -1.6621 -0.4151 1302TIP3 OH260479 7.001 0.999 12.638 0.1369 0.3167 0.2881 1302TIP3 H160480 7.093 1.014 12.618 0.3527 -2.7237 -1.6239 1302TIP3 H260481 6.989 0.904 12.630 -2.7302 0.3023 2.5908 1303TIP3 OH260482 3.416 4.845 5.139 0.1108 0.1472 -0.3649 1303TIP3 H160483 3.343 4.786 5.120 -2.0032 1.2974 3.2044 1303TIP3 H260484 3.488 4.788 5.165 -0.9865 -0.9684 0.3356 1304TIP3 OH260485 8.543 11.185 0.530 -0.0016 -0.0472 0.0935 1304TIP3 H160486 8.620 11.206 0.582 1.0243 0.6112 -1.6091 1304TIP3 H260487 8.469 11.200 0.589 1.1098 0.4948 1.3981 1305TIP3 OH260488 8.279 9.718 2.815 -0.2161 -0.5085 1.0263 1305TIP3 H160489 8.291 9.748 2.905 2.1016 0.0886 0.5940 1305TIP3 H260490 8.240 9.631 2.823 1.4958 -1.1979 2.7418 1306TIP3 OH260491 8.169 6.057 3.358 -0.0482 -0.5777 -0.3161 1306TIP3 H160492 8.179 6.125 3.424 -1.1662 -1.3669 0.7280 1306TIP3 H260493 8.096 6.004 3.390 0.6763 -2.1644 -1.1794 1307TIP3 OH260494 10.714 7.764 11.057 0.2328 0.0807 -0.1919 1307TIP3 H160495 10.649 7.701 11.025 0.7677 -1.2878 1.2895 1307TIP3 H260496 10.798 7.719 11.047 0.4405 -0.4228 2.9432 1308TIP3 OH260497 8.424 8.557 2.282 0.3455 0.0436 0.1463 1308TIP3 H160498 8.355 8.513 2.331 -0.0064 -0.7207 -0.9848 1308TIP3 H260499 8.500 8.499 2.289 0.5113 0.2890 0.3868 1309TIP3 OH260500 7.991 7.646 1.798 0.2144 -0.0237 -0.3897 1309TIP3 H160501 8.077 7.665 1.835 1.0193 0.8623 -2.5770 1309TIP3 H260502 8.006 7.571 1.741 -0.0402 1.1937 -2.1203 1310TIP3 OH260503 3.984 10.137 11.072 -0.5631 0.1073 0.2303 1310TIP3 H160504 3.968 10.085 11.150 -2.4709 -0.4738 -0.4903 1310TIP3 H260505 3.925 10.212 11.079 1.2497 1.5974 0.6419 1311TIP3 OH260506 10.881 8.390 1.784 -0.1433 0.5695 0.1683 1311TIP3 H160507 10.855 8.405 1.875 -1.4753 -0.5443 -0.0033 1311TIP3 H260508 10.805 8.417 1.733 0.1925 0.1760 -0.5488 1312TIP3 OH260509 10.977 10.620 3.412 -0.0163 -0.0855 -0.2461 1312TIP3 H160510 10.945 10.685 3.350 0.5182 1.4073 0.9621 1312TIP3 H260511 10.940 10.647 3.496 1.4106 -0.4786 0.5421 1313TIP3 OH260512 9.936 1.197 12.783 -0.1455 0.2079 -0.3337 1313TIP3 H160513 9.982 1.164 12.706 0.2975 0.4887 -0.1879 1313TIP3 H260514 9.973 1.283 12.800 -0.1011 0.0719 0.3123 1314TIP3 OH260515 7.143 8.303 12.883 0.6613 -0.1601 0.0018 1314TIP3 H160516 7.054 8.296 12.917 0.2109 0.1390 -1.0734 1314TIP3 H260517 7.140 8.255 12.800 1.5858 -0.4200 0.1123 1315TIP3 OH260518 3.161 8.886 10.777 -0.7138 -0.0844 0.2365 1315TIP3 H160519 3.134 8.801 10.813 -1.0373 -0.4114 -0.7482 1315TIP3 H260520 3.152 8.876 10.683 -0.7148 1.0409 0.1045 1316TIP3 OH260521 1.922 5.187 3.891 -0.2510 -0.0551 0.1907 1316TIP3 H160522 1.854 5.165 3.954 -0.9592 -0.4126 -0.6746 1316TIP3 H260523 1.940 5.105 3.844 2.5088 -0.5976 1.9659 1317TIP3 OH260524 4.643 1.112 9.033 -0.1310 -0.3369 0.4849 1317TIP3 H160525 4.639 1.132 8.940 0.2679 -3.7171 -0.3798 1317TIP3 H260526 4.737 1.107 9.052 -0.2154 0.0582 1.0210 1318TIP3 OH260527 7.928 5.328 11.699 -0.2660 -0.4094 0.3219 1318TIP3 H160528 7.950 5.388 11.627 -0.7862 -1.2128 -0.5368 1318TIP3 H260529 8.011 5.309 11.741 -0.0745 0.7793 0.4957 1319TIP3 OH260530 10.978 4.579 8.741 0.4575 0.1912 0.0872 1319TIP3 H160531 10.889 4.546 8.733 0.9598 -1.3475 0.5726 1319TIP3 H260532 10.973 4.644 8.812 0.1489 -1.6170 1.8015 1320TIP3 OH260533 4.288 5.521 4.085 0.2291 -0.1654 0.1847 1320TIP3 H160534 4.379 5.544 4.105 0.5307 -1.4561 0.3816 1320TIP3 H260535 4.270 5.567 4.003 1.4922 -0.8978 -0.5465 1321TIP3 OH260536 1.419 8.901 0.980 -0.0160 -0.2009 0.1555 1321TIP3 H160537 1.392 8.822 1.026 0.2656 -0.4868 -0.1594 1321TIP3 H260538 1.400 8.972 1.041 0.3518 -0.5686 0.7133 1322TIP3 OH260539 11.449 6.166 8.646 0.4527 0.2025 -0.0825 1322TIP3 H160540 11.461 6.249 8.691 -0.2620 0.6258 -0.6474 1322TIP3 H260541 11.476 6.100 8.710 1.7156 0.8854 0.1213 1323TIP3 OH260542 2.614 2.650 13.024 -0.0565 -0.3385 0.0989 1323TIP3 H160543 2.523 2.619 13.020 -0.0366 -0.4459 0.4916 1323TIP3 H260544 2.666 2.569 13.020 0.0170 -0.2936 0.1610 1324TIP3 OH260545 1.830 7.680 1.619 -0.5545 0.0339 0.0887 1324TIP3 H160546 1.845 7.639 1.534 -0.5798 -0.0433 0.1205 1324TIP3 H260547 1.917 7.702 1.651 -0.4934 -0.5774 0.3523 1325TIP3 OH260548 8.949 7.983 4.089 0.1036 -0.2847 -0.4172 1325TIP3 H160549 8.966 7.935 4.170 0.5482 0.6435 0.0630 1325TIP3 H260550 8.860 7.959 4.065 0.0016 -0.6526 0.3029 1326TIP3 OH260551 10.406 6.282 4.033 -0.4949 0.6296 0.4130 1326TIP3 H160552 10.405 6.187 4.025 1.3420 0.6818 -1.0476 1326TIP3 H260553 10.314 6.307 4.033 -0.9981 -1.0404 -0.8966 1327TIP3 OH260554 3.125 10.141 1.034 -0.0602 0.2912 -0.0593 1327TIP3 H160555 3.192 10.117 0.970 -0.7157 0.7988 -0.9497 1327TIP3 H260556 3.131 10.073 1.102 1.2849 0.2893 -0.1651 1328TIP3 OH260557 5.484 7.075 1.352 -0.8195 0.2633 -0.5365 1328TIP3 H160558 5.491 7.160 1.307 -0.1977 0.3324 -0.3195 1328TIP3 H260559 5.461 7.098 1.442 -1.3324 0.1612 -0.6366 1329TIP3 OH260560 0.038 1.565 3.785 -0.6384 -0.4042 0.2097 1329TIP3 H160561 0.020 1.494 3.847 -0.1717 -1.8513 -1.2484 1329TIP3 H260562 0.069 1.637 3.840 -0.8580 -1.4170 1.7191 1330TIP3 OH260563 5.406 3.387 0.483 -0.2439 -0.0250 -0.3018 1330TIP3 H160564 5.442 3.432 0.559 -0.8308 1.0696 -0.6592 1330TIP3 H260565 5.478 3.330 0.454 0.0908 -0.2410 0.8743 1331TIP3 OH260566 10.450 11.778 2.694 0.3432 -0.2416 0.3003 1331TIP3 H160567 10.368 11.770 2.742 -0.5955 -1.5744 -1.4150 1331TIP3 H260568 10.502 11.703 2.723 -1.4122 -2.8928 -2.7525 1332TIP3 OH260569 11.116 9.269 10.672 0.5021 0.0738 -0.9016 1332TIP3 H160570 11.154 9.328 10.737 2.3279 0.1578 -1.9919 1332TIP3 H260571 11.120 9.182 10.713 2.0395 0.0605 -1.0193 1333TIP3 OH260572 8.221 9.634 12.688 0.3896 -0.4518 -0.4336 1333TIP3 H160573 8.317 9.636 12.694 0.3595 -0.1156 0.0971 1333TIP3 H260574 8.199 9.715 12.642 0.2107 1.3305 2.5188 1334TIP3 OH260575 8.611 2.845 11.005 -0.3195 -0.4006 0.7398 1334TIP3 H160576 8.674 2.779 10.976 -1.9071 -2.1788 1.1362 1334TIP3 H260577 8.550 2.854 10.932 -0.7542 -0.2490 1.1132 1335TIP3 OH260578 2.423 8.244 1.851 -0.1330 0.1944 -0.5107 1335TIP3 H160579 2.515 8.220 1.837 -0.8735 -2.9260 -0.8706 1335TIP3 H260580 2.412 8.325 1.801 1.5262 -1.4311 -3.8611 1336TIP3 OH260581 11.014 7.829 10.158 -0.0635 -0.5702 -0.3649 1336TIP3 H160582 10.962 7.781 10.222 1.1235 0.4083 1.4195 1336TIP3 H260583 11.104 7.807 10.179 0.4845 1.7303 0.0149 1337TIP3 OH260584 5.019 9.342 4.216 -0.1069 0.1814 -0.2104 1337TIP3 H160585 5.063 9.394 4.284 -0.0814 -1.6224 1.2312 1337TIP3 H260586 5.024 9.397 4.138 0.3593 2.1102 1.0902 1338TIP3 OH260587 2.504 7.789 4.217 0.3279 0.1064 0.0535 1338TIP3 H160588 2.596 7.804 4.196 0.5466 0.6906 1.3895 1338TIP3 H260589 2.480 7.859 4.277 -0.7360 -0.5620 0.4493 1339TIP3 OH260590 4.014 0.736 2.207 -0.0971 0.0787 -0.9349 1339TIP3 H160591 4.001 0.806 2.271 0.9187 -0.2194 -0.3695 1339TIP3 H260592 3.951 0.754 2.138 0.2241 1.6270 -0.8599 1340TIP3 OH260593 3.743 11.133 12.541 -0.7044 -0.1825 0.1127 1340TIP3 H160594 3.709 11.170 12.622 0.3629 -1.0027 0.9586 1340TIP3 H260595 3.668 11.136 12.481 -0.9140 2.4483 0.3840 1341TIP3 OH260596 8.643 8.137 12.799 -0.1212 0.4261 -0.0700 1341TIP3 H160597 8.570 8.077 12.814 -1.1475 1.5474 -0.5326 1341TIP3 H260598 8.660 8.175 12.885 0.0035 0.0862 0.0599 1342TIP3 OH260599 0.982 7.887 1.922 -0.0909 0.4019 0.2526 1342TIP3 H160600 0.894 7.917 1.943 0.2090 2.3975 -1.0619 1342TIP3 H260601 1.035 7.914 1.998 -0.2517 1.1179 0.1186 1343TIP3 OH260602 1.357 10.748 3.716 0.3594 0.0288 0.0274 1343TIP3 H160603 1.262 10.748 3.700 0.3386 -1.2371 0.0355 1343TIP3 H260604 1.365 10.775 3.808 -0.0102 -0.1524 0.1174 1344TIP3 OH260605 0.846 1.512 12.103 -0.2761 0.0728 -0.1863 1344TIP3 H160606 0.818 1.444 12.041 -0.8230 -0.9139 1.0907 1344TIP3 H260607 0.939 1.494 12.119 -1.0207 -2.4089 2.4316 1345TIP3 OH260608 5.315 10.001 2.021 -0.2075 -0.3680 0.5741 1345TIP3 H160609 5.222 10.000 2.041 -0.1381 -1.1016 0.8731 1345TIP3 H260610 5.345 10.089 2.047 -0.4258 -0.7641 2.2698 1346TIP3 OH260611 9.310 3.744 10.653 -0.5532 0.1676 -0.2154 1346TIP3 H160612 9.218 3.724 10.639 -1.0289 0.6313 1.9227 1346TIP3 H260613 9.350 3.660 10.678 -0.6920 0.1993 0.1254 1347TIP3 OH260614 8.504 2.782 11.481 -0.2685 -0.1004 0.3990 1347TIP3 H160615 8.521 2.840 11.406 1.7941 -0.2312 0.7216 1347TIP3 H260616 8.466 2.704 11.441 -0.8631 0.5177 -0.2991 1348TIP3 OH260617 1.940 9.098 10.722 0.4548 0.2303 0.0062 1348TIP3 H160618 1.874 9.080 10.789 -0.9310 0.5637 -1.2103 1348TIP3 H260619 2.005 9.152 10.766 -1.1857 1.7040 0.7478 1349TIP3 OH260620 2.538 10.523 9.061 -0.6483 -0.9743 -0.2970 1349TIP3 H160621 2.576 10.513 8.974 -1.9364 -0.9219 -0.8836 1349TIP3 H260622 2.489 10.441 9.075 1.3919 -2.0190 1.3592 1350TIP3 OH260623 7.797 7.202 0.832 0.5070 0.3236 0.8345 1350TIP3 H160624 7.883 7.168 0.856 1.1624 1.8002 0.6555 1350TIP3 H260625 7.809 7.297 0.827 -0.7534 0.4471 -0.6311 1351TIP3 OH260626 9.121 6.041 3.910 0.0426 -0.4827 -0.2843 1351TIP3 H160627 9.204 6.029 3.862 0.3355 -0.5029 0.2232 1351TIP3 H260628 9.059 5.987 3.863 0.0253 0.4551 -1.3982 1352TIP3 OH260629 10.477 8.510 2.914 0.6089 -0.2467 0.3259 1352TIP3 H160630 10.504 8.542 3.000 1.6977 0.4393 -0.2511 1352TIP3 H260631 10.530 8.431 2.900 1.6047 0.5098 -0.3533 1353TIP3 OH260632 3.519 10.066 3.725 0.1277 0.7820 0.5298 1353TIP3 H160633 3.573 10.034 3.798 -0.2595 -0.2949 0.3602 1353TIP3 H260634 3.518 9.994 3.662 -3.8726 -0.5047 1.7698 1354TIP3 OH260635 4.576 8.857 4.552 0.5768 -0.6046 -0.0663 1354TIP3 H160636 4.581 8.938 4.501 -1.6819 -1.1622 -1.3349 1354TIP3 H260637 4.634 8.872 4.626 1.7327 1.4034 -1.2634 1355TIP3 OH260638 10.773 4.814 9.174 0.1750 -0.2812 0.1843 1355TIP3 H160639 10.703 4.824 9.109 0.4981 -0.6966 -0.2393 1355TIP3 H260640 10.727 4.793 9.256 -0.4899 3.4899 0.9586 1356TIP3 OH260641 10.325 1.649 0.527 -0.0225 -0.2852 -0.4642 1356TIP3 H160642 10.238 1.683 0.550 0.0220 -1.3545 1.5108 1356TIP3 H260643 10.318 1.629 0.434 -0.7356 2.9219 -1.2233 1357TIP3 OH260644 8.524 2.145 9.221 0.0795 -0.4781 -0.1752 1357TIP3 H160645 8.454 2.204 9.250 -2.0387 -1.3573 -2.9980 1357TIP3 H260646 8.578 2.199 9.163 -0.4364 -0.6826 -0.8572 1358TIP3 OH260647 0.051 5.159 1.729 0.1545 0.8667 -0.0004 1358TIP3 H160648 0.123 5.222 1.731 1.2279 -0.3675 1.0541 1358TIP3 H260649 0.074 5.099 1.658 0.5225 0.0783 0.7747 1359TIP3 OH260650 11.637 10.033 0.528 -0.9401 -0.0420 -0.2166 1359TIP3 H160651 11.671 9.964 0.586 0.4831 1.0064 0.2564 1359TIP3 H260652 11.655 10.001 0.440 3.8401 1.5011 -0.0563 1360TIP3 OH260653 0.672 6.302 1.559 -0.3970 -0.5028 0.8051 1360TIP3 H160654 0.708 6.384 1.592 0.7959 -0.6655 -0.0148 1360TIP3 H260655 0.677 6.310 1.463 1.1429 -2.0833 0.6926 1361TIP3 OH260656 2.318 10.863 12.216 -0.1305 0.1333 0.4252 1361TIP3 H160657 2.240 10.889 12.166 -0.7296 -1.1843 0.6426 1361TIP3 H260658 2.304 10.902 12.303 -0.3222 0.2696 0.3347 1362TIP3 OH260659 10.854 0.618 2.032 -0.0176 -0.5357 -0.0625 1362TIP3 H160660 10.791 0.689 2.042 -0.2492 -0.7504 0.0390 1362TIP3 H260661 10.816 0.561 1.965 0.5666 -0.1389 -0.7397 1363TIP3 OH260662 6.628 3.720 10.046 -0.0588 0.3502 0.3979 1363TIP3 H160663 6.533 3.728 10.042 -0.2144 -1.1324 0.6385 1363TIP3 H260664 6.660 3.808 10.027 -1.3982 0.2831 -2.7424 1364TIP3 OH260665 8.312 8.173 3.795 0.3059 0.8413 -0.3108 1364TIP3 H160666 8.218 8.181 3.777 0.2959 2.5157 0.2650 1364TIP3 H260667 8.319 8.103 3.860 -0.6483 1.2937 0.2931 1365TIP3 OH260668 3.957 1.332 10.063 -0.4026 -0.3656 0.0794 1365TIP3 H160669 3.942 1.312 9.971 -0.3831 -0.8029 0.1702 1365TIP3 H260670 4.037 1.384 10.063 0.3745 -1.5277 -0.0326 1366TIP3 OH260671 3.088 2.788 0.653 1.0322 -0.3331 0.3224 1366TIP3 H160672 3.080 2.730 0.729 -0.5598 -1.0759 -0.3559 1366TIP3 H260673 3.050 2.871 0.682 1.0824 -0.3955 0.5668 1367TIP3 OH260674 3.535 3.037 8.256 0.0789 -0.1303 0.2738 1367TIP3 H160675 3.589 2.973 8.209 1.8010 0.9548 0.6662 1367TIP3 H260676 3.496 3.091 8.187 -1.8291 -1.8578 -0.0872 1368TIP3 OH260677 8.078 8.398 13.010 0.2659 0.3358 0.4135 1368TIP3 H160678 7.985 8.414 13.026 0.6110 0.2536 2.9611 1368TIP3 H260679 8.094 8.432 12.922 -2.3935 -0.7219 -0.5766 1369TIP3 OH260680 9.367 0.514 10.922 -0.4163 0.1820 0.2305 1369TIP3 H160681 9.461 0.519 10.940 -0.1528 0.4074 -1.1135 1369TIP3 H260682 9.361 0.473 10.836 -1.4096 2.7614 -1.0022 1370TIP3 OH260683 9.389 0.843 3.613 -0.3242 0.2087 0.3702 1370TIP3 H160684 9.479 0.871 3.599 -0.3231 -0.0353 -0.1400 1370TIP3 H260685 9.362 0.808 3.528 -0.8737 0.2117 0.5419 1371TIP3 OH260686 3.558 2.798 2.977 -0.2075 -0.4840 -0.5498 1371TIP3 H160687 3.491 2.736 2.947 -0.3786 -1.4439 1.6301 1371TIP3 H260688 3.545 2.876 2.923 -1.2756 -1.6423 -2.0247 1372TIP3 OH260689 8.368 1.770 1.497 0.3656 0.2245 -0.2298 1372TIP3 H160690 8.376 1.837 1.565 0.5990 0.7207 -0.7371 1372TIP3 H260691 8.300 1.711 1.529 1.0453 -0.0127 0.8184 1373TIP3 OH260692 1.042 8.445 0.964 -1.1236 -0.3407 0.7718 1373TIP3 H160693 1.013 8.524 0.917 -1.1437 -1.8126 -1.9063 1373TIP3 H260694 1.129 8.427 0.927 -1.4648 -1.9998 0.7103 1374TIP3 OH260695 4.959 6.635 11.248 0.1352 0.6816 0.6030 1374TIP3 H160696 4.958 6.706 11.313 0.7462 0.3943 0.9312 1374TIP3 H260697 5.021 6.572 11.283 0.5978 0.6036 -0.3530 1375TIP3 OH260698 10.309 5.470 12.581 0.1187 0.0168 -0.2344 1375TIP3 H160699 10.375 5.532 12.611 -0.3031 -0.3522 1.5800 1375TIP3 H260700 10.357 5.388 12.570 0.4564 0.3624 -1.5694 1376TIP3 OH260701 5.870 1.236 9.768 0.4338 0.6569 0.0109 1376TIP3 H160702 5.854 1.180 9.692 -2.1440 0.0945 0.8647 1376TIP3 H260703 5.823 1.317 9.749 0.3710 0.7901 0.6804 1377TIP3 OH260704 10.923 8.086 12.579 0.0053 0.1890 0.4450 1377TIP3 H160705 10.883 8.007 12.542 1.1289 0.1779 -0.8517 1377TIP3 H260706 10.942 8.141 12.502 1.5233 0.6150 1.0794 1378TIP3 OH260707 0.813 4.236 8.909 -0.2991 -0.3341 -0.0125 1378TIP3 H160708 0.897 4.270 8.877 -0.5484 -1.4393 -2.0604 1378TIP3 H260709 0.749 4.303 8.884 -0.4248 -0.9768 -1.5708 1379TIP3 OH260710 8.401 11.472 12.834 0.1610 0.1139 0.2125 1379TIP3 H160711 8.408 11.378 12.822 4.4946 0.1808 0.8855 1379TIP3 H260712 8.329 11.498 12.776 0.5686 -3.2457 -2.0533 1380TIP3 OH260713 6.183 6.971 10.591 0.2783 0.4687 0.0185 1380TIP3 H160714 6.214 6.893 10.546 0.2770 -0.0227 0.8313 1380TIP3 H260715 6.163 6.940 10.680 -1.6599 0.9419 -0.2033 1381TIP3 OH260716 6.647 1.846 1.822 -0.2007 0.2143 -0.0559 1381TIP3 H160717 6.683 1.888 1.744 0.4024 0.0318 0.1188 1381TIP3 H260718 6.558 1.819 1.796 0.1850 -0.3429 -0.8535 1382TIP3 OH260719 7.133 6.243 4.563 0.0412 0.5048 -0.6295 1382TIP3 H160720 7.174 6.166 4.603 0.7167 2.3948 2.7198 1382TIP3 H260721 7.206 6.294 4.529 0.0105 1.3930 0.5824 1383TIP3 OH260722 2.404 8.676 3.693 -0.5608 -0.0244 -0.0303 1383TIP3 H160723 2.357 8.639 3.768 0.1898 -1.6720 -0.3345 1383TIP3 H260724 2.437 8.760 3.724 0.3793 -1.0074 1.7495 1384TIP3 OH260725 2.932 3.978 1.077 0.1644 0.7721 0.5140 1384TIP3 H160726 2.977 3.934 1.149 -1.7838 -0.5055 1.0369 1384TIP3 H260727 2.964 4.068 1.080 2.1136 0.0985 1.2560 1385TIP3 OH260728 3.414 0.384 8.504 0.0848 0.0727 0.5412 1385TIP3 H160729 3.356 0.338 8.444 -1.0845 1.5149 0.5078 1385TIP3 H260730 3.356 0.430 8.564 1.1994 0.6675 1.2109 1386TIP3 OH260731 6.679 7.150 11.883 0.1897 -0.5465 -0.3848 1386TIP3 H160732 6.674 7.232 11.932 -2.7015 -1.9998 2.0819 1386TIP3 H260733 6.648 7.172 11.795 0.2904 1.1148 -0.0357 1387TIP3 OH260734 6.880 10.830 2.864 0.1209 -0.0722 -0.3941 1387TIP3 H160735 6.931 10.812 2.943 -2.1832 -0.4261 1.1164 1387TIP3 H260736 6.865 10.924 2.866 -2.9916 -0.4781 1.7270 1388TIP3 OH260737 1.909 1.307 12.789 0.2286 -0.0788 -0.1230 1388TIP3 H160738 1.882 1.370 12.723 0.1550 1.4668 1.3206 1388TIP3 H260739 1.991 1.272 12.757 0.7336 1.4242 -0.5493 1389TIP3 OH260740 8.105 0.940 8.101 -0.5477 -0.5042 0.2400 1389TIP3 H160741 8.025 0.904 8.138 -0.9591 0.6995 0.5529 1389TIP3 H260742 8.107 1.031 8.131 -0.4327 0.2571 -1.9262 1390TIP3 OH260743 4.980 0.999 2.121 0.3401 0.0647 -0.2259 1390TIP3 H160744 4.959 1.089 2.095 1.9138 0.4963 -0.1313 1390TIP3 H260745 4.947 0.945 2.049 0.5464 0.8430 -0.9194 1391TIP3 OH260746 3.188 5.369 12.581 -0.1457 0.0341 0.2530 1391TIP3 H160747 3.145 5.298 12.532 -0.2090 0.6226 -0.5720 1391TIP3 H260748 3.281 5.360 12.559 -0.3202 1.0603 -1.0133 1392TIP3 OH260749 5.411 8.056 2.635 -0.2688 -0.4762 -0.4633 1392TIP3 H160750 5.505 8.064 2.616 0.0227 -1.0626 0.6645 1392TIP3 H260751 5.379 7.996 2.567 0.4372 -1.3040 -0.0926 1393TIP3 OH260752 6.728 9.228 8.952 -0.1991 -0.7453 0.5817 1393TIP3 H160753 6.660 9.288 8.921 0.2635 0.3208 1.5602 1393TIP3 H260754 6.681 9.158 8.998 -0.6353 0.1478 1.5237 1394TIP3 OH260755 3.017 8.653 10.977 0.5933 0.5343 0.3282 1394TIP3 H160756 2.970 8.618 11.053 -0.8158 -2.2911 -1.6391 1394TIP3 H260757 3.109 8.634 10.995 0.0815 -2.3222 0.4004 1395TIP3 OH260758 4.821 6.598 3.231 0.3488 0.1726 -0.1929 1395TIP3 H160759 4.732 6.601 3.265 -0.2269 -0.5861 -1.5454 1395TIP3 H260760 4.858 6.518 3.269 0.0941 -0.0748 -0.4622 1396TIP3 OH260761 3.182 0.165 2.437 -0.2992 -0.1407 0.1271 1396TIP3 H160762 3.141 0.083 2.466 -1.8994 -0.0230 -1.5666 1396TIP3 H260763 3.189 0.218 2.517 -1.3740 -1.0699 0.8728 1397TIP3 OH260764 9.626 1.964 11.648 -0.2109 0.6262 -0.8831 1397TIP3 H160765 9.546 1.918 11.672 0.8826 -0.3910 1.0190 1397TIP3 H260766 9.652 1.925 11.564 -0.1764 -1.1180 -0.0957 1398TIP3 OH260767 6.048 1.837 1.313 0.0227 0.2679 0.4730 1398TIP3 H160768 6.062 1.767 1.250 -0.1860 -0.5041 1.2615 1398TIP3 H260769 6.062 1.918 1.263 -3.0345 -0.1897 -1.3447 1399TIP3 OH260770 7.114 9.082 0.064 0.0496 0.3863 -0.5983 1399TIP3 H160771 7.160 9.118 0.140 -0.3209 -1.4099 0.5440 1399TIP3 H260772 7.184 9.059 0.003 0.6223 -1.0684 0.5565 1400TIP3 OH260773 11.792 11.297 10.677 -0.5522 0.3146 0.4717 1400TIP3 H160774 11.772 11.385 10.644 0.0766 0.9726 1.7657 1400TIP3 H260775 11.847 11.258 10.608 -1.3838 0.6661 -0.4154 1401TIP3 OH260776 8.492 7.923 1.367 0.2344 0.2709 -0.4764 1401TIP3 H160777 8.459 8.006 1.333 2.1181 0.8999 -0.9028 1401TIP3 H260778 8.419 7.862 1.356 -0.4029 1.2886 -2.3820 1402TIP3 OH260779 5.826 3.319 3.265 -0.3798 -0.8284 -0.0651 1402TIP3 H160780 5.887 3.333 3.192 -0.3347 -0.4965 0.0342 1402TIP3 H260781 5.756 3.265 3.228 -0.4368 -0.5306 -0.3992 1403TIP3 OH260782 5.620 8.368 10.691 -0.2439 0.2830 -0.0496 1403TIP3 H160783 5.648 8.345 10.780 0.3005 0.0230 -0.2803 1403TIP3 H260784 5.699 8.402 10.649 0.4891 -2.8847 -1.5323 1404TIP3 OH260785 4.362 7.660 9.153 0.1681 -0.5970 0.3945 1404TIP3 H160786 4.360 7.755 9.162 0.4065 -0.3394 -1.7461 1404TIP3 H260787 4.371 7.645 9.059 -2.2707 -2.7540 0.3842 1405TIP3 OH260788 0.880 11.793 12.617 0.4243 -0.1806 -0.2362 1405TIP3 H160789 0.856 11.834 12.534 0.1113 0.8480 0.3545 1405TIP3 H260790 0.953 11.736 12.595 1.8371 1.7642 -0.8486 1406TIP3 OH260791 4.871 0.989 9.219 -0.3128 0.4817 0.0917 1406TIP3 H160792 4.836 1.003 9.307 0.1708 2.2385 0.0260 1406TIP3 H260793 4.915 1.070 9.197 -1.0819 0.3750 -2.1041 1407TIP3 OH260794 4.140 2.996 11.529 -0.3243 0.3235 -0.4706 1407TIP3 H160795 4.068 3.003 11.592 -0.3292 -1.8781 -0.1381 1407TIP3 H260796 4.110 2.929 11.467 2.0383 -1.9164 0.6298 1408TIP3 OH260797 0.190 6.931 1.023 0.0759 -0.1261 -0.3733 1408TIP3 H160798 0.163 6.850 0.980 0.8541 -0.6348 0.0739 1408TIP3 H260799 0.172 6.917 1.116 -0.3092 0.4342 -0.3587 1409TIP3 OH260800 10.252 8.384 9.030 -0.3387 -0.0026 1.1588 1409TIP3 H160801 10.226 8.359 9.119 0.5874 -0.5165 1.2925 1409TIP3 H260802 10.347 8.374 9.029 -0.2913 0.4617 0.2476 1410TIP3 OH260803 8.427 2.793 10.017 -0.0473 -0.0496 -0.5317 1410TIP3 H160804 8.489 2.815 10.086 -0.6644 -3.3548 1.3304 1410TIP3 H260805 8.481 2.762 9.944 0.5567 1.8794 -0.9523 1411TIP3 OH260806 6.783 6.547 0.734 -0.2107 -0.1306 0.5727 1411TIP3 H160807 6.777 6.618 0.797 1.5138 2.3353 -1.8289 1411TIP3 H260808 6.864 6.502 0.756 -1.1234 -1.2221 1.8714 1412TIP3 OH260809 2.093 5.008 1.673 0.7810 -0.3576 0.2108 1412TIP3 H160810 2.045 5.046 1.599 1.2450 0.1652 0.1683 1412TIP3 H260811 2.184 5.004 1.644 0.7329 -1.6322 0.1783 1413TIP3 OH260812 3.499 4.915 1.048 -0.5778 0.4203 0.7009 1413TIP3 H160813 3.504 4.955 0.961 1.8018 0.5774 0.8389 1413TIP3 H260814 3.448 4.977 1.100 0.3811 1.7799 0.0996 1414TIP3 OH260815 0.680 4.804 12.676 -0.1292 0.3148 -0.3035 1414TIP3 H160816 0.592 4.765 12.678 -0.5557 1.0973 -1.9243 1414TIP3 H260817 0.666 4.890 12.636 1.5241 -0.0049 -1.6629 1415TIP3 OH260818 8.847 1.024 0.660 0.2150 -0.0507 0.4066 1415TIP3 H160819 8.888 1.026 0.573 0.1906 -1.3557 0.3491 1415TIP3 H260820 8.814 1.113 0.672 1.2692 0.4686 -0.4090 1416TIP3 OH260821 3.772 1.203 3.908 0.2992 0.5922 0.0467 1416TIP3 H160822 3.741 1.289 3.881 -0.0619 0.3071 -0.4761 1416TIP3 H260823 3.859 1.195 3.869 0.0107 0.4099 -0.5683 1417TIP3 OH260824 6.408 9.495 2.854 0.2657 -0.2693 0.2281 1417TIP3 H160825 6.365 9.566 2.806 0.5690 -0.1572 0.1175 1417TIP3 H260826 6.480 9.468 2.797 -1.2541 -2.2880 -0.8472 1418TIP3 OH260827 0.295 6.748 4.668 0.6836 -0.3164 0.7069 1418TIP3 H160828 0.356 6.730 4.740 2.4874 1.1718 -0.3252 1418TIP3 H260829 0.347 6.799 4.606 -0.6389 -1.9345 -1.9075 1419TIP3 OH260830 10.391 3.801 1.657 0.1658 -0.0760 -0.2010 1419TIP3 H160831 10.349 3.796 1.743 -0.6565 -0.2631 -0.6085 1419TIP3 H260832 10.327 3.845 1.601 0.8584 0.4232 -0.6274 1420TIP3 OH260833 3.455 0.311 3.178 0.1890 -0.6176 -0.3993 1420TIP3 H160834 3.402 0.244 3.221 0.7666 -0.4508 0.5893 1420TIP3 H260835 3.426 0.393 3.218 1.6470 -0.5847 0.6352 1421TIP3 OH260836 2.601 1.259 1.382 0.3068 -0.1191 -0.0757 1421TIP3 H160837 2.654 1.278 1.305 0.1266 1.1976 0.1073 1421TIP3 H260838 2.540 1.191 1.352 1.3907 -0.9069 -0.5739 1422TIP3 OH260839 11.369 3.127 3.777 0.1635 0.0465 0.6023 1422TIP3 H160840 11.462 3.104 3.772 0.2604 0.5152 0.2256 1422TIP3 H260841 11.331 3.060 3.834 0.7233 -0.1727 0.7219 1423TIP3 OH260842 9.827 0.604 0.390 -0.2857 -0.5185 0.3592 1423TIP3 H160843 9.820 0.510 0.377 -1.2933 -0.8684 2.9038 1423TIP3 H260844 9.836 0.615 0.485 -2.2530 2.0112 0.3638 1424TIP3 OH260845 1.184 10.244 11.362 -0.7754 0.9127 0.3896 1424TIP3 H160846 1.123 10.303 11.318 1.2212 1.2920 -2.1310 1424TIP3 H260847 1.251 10.302 11.398 -0.4778 0.3673 0.7297 1425TIP3 OH260848 5.370 0.664 4.449 0.6250 -0.3885 -1.0260 1425TIP3 H160849 5.364 0.585 4.503 1.5737 1.2172 1.5968 1425TIP3 H260850 5.283 0.672 4.409 -1.4819 0.1722 3.1267 1426TIP3 OH260851 7.331 11.369 2.719 -0.3886 -0.0684 -0.2060 1426TIP3 H160852 7.237 11.385 2.730 -0.4780 -0.4697 -0.3425 1426TIP3 H260853 7.366 11.451 2.686 -0.4715 0.4930 1.0362 1427TIP3 OH260854 9.449 7.412 1.583 -0.4727 -0.0800 0.3183 1427TIP3 H160855 9.433 7.489 1.528 0.8725 -1.2208 -1.7923 1427TIP3 H260856 9.537 7.427 1.619 -0.8109 0.0332 1.1149 1428TIP3 OH260857 3.566 3.390 2.480 -0.3626 -0.2057 0.0158 1428TIP3 H160858 3.652 3.402 2.521 -0.6081 -0.9328 0.7770 1428TIP3 H260859 3.520 3.473 2.496 -0.1626 -0.1865 0.5041 1429TIP3 OH260860 6.562 8.902 4.728 0.9376 -0.5191 -0.3472 1429TIP3 H160861 6.565 8.954 4.809 0.4035 -1.1995 0.1305 1429TIP3 H260862 6.612 8.952 4.665 -2.9491 2.8009 -1.2050 1430TIP3 OH260863 1.519 6.670 2.597 0.3169 0.4931 0.0344 1430TIP3 H160864 1.580 6.715 2.655 1.0552 -0.8093 0.3057 1430TIP3 H260865 1.574 6.638 2.526 -0.4675 1.4420 -1.0432 1431TIP3 OH260866 8.497 1.601 12.767 0.0293 0.9250 -0.7071 1431TIP3 H160867 8.530 1.689 12.748 0.3659 0.9997 0.1778 1431TIP3 H260868 8.425 1.614 12.829 -1.0838 0.6899 -1.9118 1432TIP3 OH260869 0.874 7.820 10.487 -0.3898 -0.1753 -0.1872 1432TIP3 H160870 0.905 7.911 10.491 -2.4575 0.5593 0.0767 1432TIP3 H260871 0.790 7.821 10.532 -1.0421 -1.9710 -1.2579 1433TIP3 OH260872 0.452 4.317 9.894 -0.1415 0.1288 -0.2922 1433TIP3 H160873 0.360 4.335 9.871 -1.1042 -2.1361 1.3746 1433TIP3 H260874 0.474 4.239 9.843 -0.2105 -1.1715 1.5939 1434TIP3 OH260875 1.551 3.698 12.516 -0.0962 0.1532 -0.0893 1434TIP3 H160876 1.512 3.769 12.567 0.2917 0.3282 -0.0341 1434TIP3 H260877 1.529 3.619 12.565 -0.3652 0.2520 -0.0484 1435TIP3 OH260878 3.811 5.784 12.135 0.0060 -0.2131 -0.2326 1435TIP3 H160879 3.858 5.867 12.134 1.3521 -0.8954 -3.5280 1435TIP3 H260880 3.745 5.792 12.066 0.9129 -2.2116 -1.4197 1436TIP3 OH260881 7.519 9.305 4.484 0.4361 0.0809 0.0271 1436TIP3 H160882 7.594 9.255 4.515 0.1061 -0.0616 0.6176 1436TIP3 H260883 7.466 9.242 4.435 0.3788 0.0215 0.1641 1437TIP3 OH260884 5.438 11.480 9.895 0.5770 -0.2703 0.2654 1437TIP3 H160885 5.512 11.531 9.863 1.9588 -1.6851 1.1086 1437TIP3 H260886 5.437 11.402 9.840 -0.1284 -0.3992 0.4475 1438TIP3 OH260887 9.839 0.482 3.869 0.4558 -0.0408 -0.1640 1438TIP3 H160888 9.782 0.501 3.944 -1.1615 0.4607 -1.4787 1438TIP3 H260889 9.813 0.544 3.802 1.3425 -0.9951 -1.4434 1439TIP3 OH260890 7.289 11.223 4.102 0.5417 0.4448 -0.1488 1439TIP3 H160891 7.222 11.239 4.036 -1.1439 -1.9161 0.8325 1439TIP3 H260892 7.372 11.232 4.055 -0.5393 0.8451 -2.0777 1440TIP3 OH260893 0.513 4.998 12.027 0.9104 -0.5701 -0.5954 1440TIP3 H160894 0.503 5.066 11.961 1.5878 0.1940 0.0690 1440TIP3 H260895 0.601 4.963 12.013 1.2480 -0.0699 0.1914 1441TIP3 OH260896 3.193 5.072 5.002 0.4847 1.1691 0.3941 1441TIP3 H160897 3.115 5.023 5.027 1.1834 0.2601 0.8537 1441TIP3 H260898 3.174 5.162 5.025 -0.1323 0.8319 1.2200 1442TIP3 OH260899 10.187 10.568 12.040 0.6140 0.4287 0.2063 1442TIP3 H160900 10.244 10.600 11.971 -0.2976 1.9373 0.1013 1442TIP3 H260901 10.232 10.592 12.121 0.9192 0.1022 0.1357 1443TIP3 OH260902 0.829 3.955 3.619 0.0125 -0.1539 0.5471 1443TIP3 H160903 0.770 4.023 3.587 -0.5321 -1.0772 -0.4495 1443TIP3 H260904 0.871 3.921 3.541 2.0637 0.6115 1.2427 1444TIP3 OH260905 8.965 3.054 10.173 0.7140 -0.5353 -0.1265 1444TIP3 H160906 8.934 3.025 10.259 -0.7911 1.7247 0.1941 1444TIP3 H260907 8.889 3.098 10.134 2.1013 0.7726 -1.4863 1445TIP3 OH260908 10.946 2.193 10.747 0.7786 0.5375 -0.0428 1445TIP3 H160909 10.929 2.284 10.725 0.5531 1.2804 2.8141 1445TIP3 H260910 10.869 2.166 10.797 2.1391 -0.2644 1.6967 1446TIP3 OH260911 9.345 9.039 12.647 0.2593 -0.1707 -0.4470 1446TIP3 H160912 9.408 9.097 12.604 0.3269 -0.4077 -0.6728 1446TIP3 H260913 9.293 9.096 12.703 1.7372 -0.1829 1.0252 1447TIP3 OH260914 7.006 5.735 11.833 -0.6047 0.0621 0.1759 1447TIP3 H160915 7.045 5.668 11.778 -2.4707 -0.3583 -0.7167 1447TIP3 H260916 7.061 5.812 11.820 -1.0206 0.0103 -2.4312 1448TIP3 OH260917 4.374 6.952 8.524 0.3011 -0.0892 -0.0378 1448TIP3 H160918 4.316 6.987 8.457 -0.7350 -0.9298 0.3895 1448TIP3 H260919 4.418 7.029 8.561 1.6958 0.3163 -2.3396 1449TIP3 OH260920 10.528 5.504 10.403 0.3572 -0.0961 0.0523 1449TIP3 H160921 10.536 5.484 10.310 2.2457 -0.0601 0.1740 1449TIP3 H260922 10.528 5.418 10.446 -0.1753 -0.0975 0.0672 1450TIP3 OH260923 8.491 7.049 2.153 -0.2246 0.3983 0.3659 1450TIP3 H160924 8.498 7.144 2.161 -0.3067 0.2531 3.2296 1450TIP3 H260925 8.527 7.015 2.235 -0.6424 -2.0464 -0.3697 1451TIP3 OH260926 10.766 3.994 10.295 -0.5645 0.2119 -0.5198 1451TIP3 H160927 10.822 3.922 10.267 -0.2058 -0.0680 0.8602 1451TIP3 H260928 10.812 4.034 10.368 -2.0772 0.0517 0.5744 1452TIP3 OH260929 3.341 11.543 11.774 0.0293 -0.4426 -0.1407 1452TIP3 H160930 3.313 11.631 11.799 0.9605 -0.6831 1.9344 1452TIP3 H260931 3.434 11.541 11.796 -0.6952 -3.1015 3.5144 1453TIP3 OH260932 10.147 2.987 9.801 0.6524 -0.1586 -0.1508 1453TIP3 H160933 10.129 3.069 9.847 -0.4958 -0.1131 -0.6383 1453TIP3 H260934 10.148 2.920 9.869 -1.1642 -0.1141 -0.0104 1454TIP3 OH260935 4.143 10.571 8.741 -0.3816 0.0192 -0.6756 1454TIP3 H160936 4.091 10.595 8.665 1.5327 -0.3933 -2.1876 1454TIP3 H260937 4.234 10.586 8.714 0.4428 -1.5370 0.9980 1455TIP3 OH260938 2.935 0.975 13.081 -0.1816 0.2400 -0.4948 1455TIP3 H160939 2.916 0.991 12.988 2.0304 0.9104 -0.8779 1455TIP3 H260940 2.948 0.881 13.087 0.1659 0.2556 -0.9606 1456TIP3 OH260941 7.432 10.679 2.876 -0.2022 -0.0768 0.1878 1456TIP3 H160942 7.502 10.722 2.825 -1.3492 -0.1327 -1.5125 1456TIP3 H260943 7.455 10.586 2.875 -1.0191 -0.2999 -1.6565 1457TIP3 OH260944 5.268 8.683 12.971 -0.4344 -0.0611 0.9573 1457TIP3 H160945 5.209 8.694 13.045 -2.0586 -0.7080 -0.1851 1457TIP3 H260946 5.210 8.675 12.895 1.1536 -0.0357 -0.3120 1458TIP3 OH260947 8.660 5.141 3.298 -0.8456 -0.0218 -0.8500 1458TIP3 H160948 8.658 5.227 3.255 0.7636 -0.2505 -1.4680 1458TIP3 H260949 8.621 5.081 3.235 -0.6442 0.0305 -1.0265 1459TIP3 OH260950 0.244 0.976 1.941 0.0282 -0.0161 0.2645 1459TIP3 H160951 0.298 0.982 1.863 -0.1171 2.3088 0.2849 1459TIP3 H260952 0.169 0.922 1.914 1.3398 -1.6121 -0.3201 1460TIP3 OH260953 0.973 4.460 3.601 0.0510 0.4097 0.0155 1460TIP3 H160954 0.903 4.418 3.651 -0.3375 -0.4145 -1.1889 1460TIP3 H260955 0.928 4.509 3.532 0.6252 0.6491 -0.2038 1461TIP3 OH260956 7.573 8.510 4.037 -0.0719 -0.4372 0.2476 1461TIP3 H160957 7.506 8.525 4.103 0.1864 -0.6158 0.5528 1461TIP3 H260958 7.532 8.535 3.955 -1.0168 -1.9032 0.2377 1462TIP3 OH260959 8.927 6.067 2.045 0.4124 0.1097 0.3424 1462TIP3 H160960 8.893 6.045 1.958 2.6361 -2.1083 -0.0881 1462TIP3 H260961 8.996 6.132 2.029 0.8241 -0.3001 0.4062 1463TIP3 OH260962 7.162 4.070 1.219 -0.3681 -0.0884 -1.3531 1463TIP3 H160963 7.206 4.154 1.206 0.7803 -0.4482 -0.0803 1463TIP3 H260964 7.096 4.066 1.150 0.5782 1.1687 -2.3776 1464TIP3 OH260965 0.549 0.382 7.950 -0.0942 0.1720 -0.1536 1464TIP3 H160966 0.576 0.325 7.878 -0.8009 -0.1218 -0.1999 1464TIP3 H260967 0.453 0.379 7.947 -0.1351 1.1863 -0.0104 1465TIP3 OH260968 3.579 4.620 2.867 -0.1937 0.6177 -0.3331 1465TIP3 H160969 3.624 4.677 2.805 -1.9868 2.4857 -0.0273 1465TIP3 H260970 3.488 4.621 2.838 -1.1628 1.7468 2.3928 1466TIP3 OH260971 5.388 5.151 4.498 -0.3314 0.1985 0.4096 1466TIP3 H160972 5.409 5.184 4.585 0.1509 0.1721 0.3047 1466TIP3 H260973 5.332 5.219 4.459 -0.5313 0.2168 0.7313 1467TIP3 OH260974 7.863 6.796 12.517 -0.5836 0.0921 -0.1597 1467TIP3 H160975 7.883 6.703 12.528 -2.7729 -0.5663 -1.1492 1467TIP3 H260976 7.778 6.797 12.473 -1.0865 2.5866 0.7240 1468TIP3 OH260977 7.167 4.089 11.576 0.3420 -0.4702 0.0759 1468TIP3 H160978 7.164 4.184 11.587 1.9139 -0.3308 -0.4399 1468TIP3 H260979 7.086 4.067 11.531 0.5881 0.8219 -1.0599 1469TIP3 OH260980 2.673 7.307 2.068 0.3552 -0.0847 -0.2039 1469TIP3 H160981 2.760 7.309 2.107 0.7019 -0.8562 -0.9095 1469TIP3 H260982 2.688 7.323 1.975 -0.1853 -0.8576 -0.4289 1470TIP3 OH260983 2.080 2.232 0.181 -0.7113 0.8425 0.2100 1470TIP3 H160984 1.991 2.242 0.147 -1.0577 0.1586 0.8689 1470TIP3 H260985 2.073 2.161 0.245 0.4393 0.3423 -0.1887 1471TIP3 OH260986 4.612 9.769 11.095 0.0518 0.1071 -0.2626 1471TIP3 H160987 4.609 9.785 11.001 1.1710 1.5637 -0.0813 1471TIP3 H260988 4.656 9.846 11.131 -0.0291 -0.5946 1.4166 1472TIP3 OH260989 11.538 7.757 4.343 0.3105 0.0699 -0.1852 1472TIP3 H160990 11.606 7.692 4.330 0.0997 -0.3443 0.7376 1472TIP3 H260991 11.476 7.742 4.271 0.2845 -0.7209 -0.0013 1473TIP3 OH260992 6.426 9.965 13.007 -0.0760 -0.0394 0.4344 1473TIP3 H160993 6.438 10.033 12.941 -1.4901 1.0073 1.1984 1473TIP3 H260994 6.376 9.897 12.961 0.3748 -0.0672 -0.0253 1474TIP3 OH260995 0.815 6.854 11.667 -0.1107 0.7324 0.3523 1474TIP3 H160996 0.777 6.850 11.579 -2.5455 0.8754 1.3345 1474TIP3 H260997 0.874 6.778 11.671 -1.7029 -0.6159 -0.6437 1475TIP3 OH260998 5.280 0.157 10.921 -0.8542 0.3315 -0.8890 1475TIP3 H160999 5.309 0.206 10.998 -1.4001 -0.4410 -0.1723 1475TIP3 H261000 5.227 0.219 10.872 -2.1500 0.2738 0.3835 1476TIP3 OH261001 8.817 0.796 3.806 -0.1597 -0.3369 -0.4938 1476TIP3 H161002 8.834 0.729 3.873 0.9801 0.1593 -0.2529 1476TIP3 H261003 8.726 0.781 3.780 -0.2712 -1.2781 0.3363 1477TIP3 OH261004 1.505 4.030 9.180 -0.3619 -0.0457 0.6633 1477TIP3 H161005 1.417 4.062 9.197 -0.4239 -0.9063 2.2558 1477TIP3 H261006 1.562 4.103 9.204 -0.6091 0.0661 0.9171 1478TIP3 OH261007 0.770 0.918 8.528 -0.3327 -0.4218 0.2368 1478TIP3 H161008 0.684 0.889 8.500 -0.2546 -0.5343 0.1133 1478TIP3 H261009 0.802 0.972 8.456 -0.7225 0.4590 0.7121 1479TIP3 OH261010 8.896 3.864 13.057 -0.0906 -0.4799 0.0059 1479TIP3 H161011 8.804 3.881 13.075 0.0882 0.3241 0.1902 1479TIP3 H261012 8.897 3.779 13.013 -0.8773 -0.6885 0.3839 1480TIP3 OH261013 6.547 2.555 8.580 -0.2451 -0.0010 -0.1275 1480TIP3 H161014 6.465 2.585 8.620 -0.8339 -0.0599 -1.2402 1480TIP3 H261015 6.603 2.633 8.579 -0.3158 0.0644 0.5502 1481TIP3 OH261016 4.721 4.005 1.917 0.1078 -0.1502 -0.2587 1481TIP3 H161017 4.637 3.995 1.962 0.8182 -0.4440 1.0398 1481TIP3 H261018 4.733 3.922 1.870 0.0907 -0.4670 0.2869 1482TIP3 OH261019 7.338 9.053 1.353 0.0796 -0.0093 -0.2370 1482TIP3 H161020 7.333 9.132 1.300 -0.7763 0.1803 0.1038 1482TIP3 H261021 7.274 9.067 1.423 1.7923 0.1145 1.3783 1483TIP3 OH261022 7.916 4.901 9.734 -0.1411 -0.1947 -0.1706 1483TIP3 H161023 7.914 4.979 9.790 -1.2267 -0.5959 0.3677 1483TIP3 H261024 7.937 4.829 9.793 -0.7716 -0.5433 -0.3623 1484TIP3 OH261025 10.060 0.851 10.296 0.1441 0.2821 -0.6389 1484TIP3 H161026 10.034 0.912 10.227 0.6277 -0.4456 -1.4947 1484TIP3 H261027 10.138 0.807 10.260 0.3255 -0.2010 0.3226 1485TIP3 OH261028 2.542 9.883 1.236 0.6154 -0.1621 -0.4925 1485TIP3 H161029 2.458 9.899 1.279 0.2298 -1.0668 -0.8779 1485TIP3 H261030 2.549 9.953 1.171 -0.0846 -0.3602 -0.7960 1486TIP3 OH261031 1.761 7.053 2.635 -0.0730 0.4944 0.3001 1486TIP3 H161032 1.669 7.071 2.655 -0.2026 -0.6142 0.7797 1486TIP3 H261033 1.794 7.135 2.597 -1.2356 0.9232 0.1751 1487TIP3 OH261034 2.346 2.932 12.379 -0.2716 0.4765 0.1710 1487TIP3 H161035 2.412 2.979 12.329 -1.2251 0.5504 -1.0394 1487TIP3 H261036 2.389 2.850 12.404 -0.0281 0.0810 -1.4680 1488TIP3 OH261037 11.476 10.703 10.665 0.3030 -0.3217 -0.3779 1488TIP3 H161038 11.493 10.772 10.601 -1.1042 -2.2611 -3.0294 1488TIP3 H261039 11.408 10.740 10.722 1.1116 1.2127 -0.3480 1489TIP3 OH261040 1.423 4.461 10.832 -0.9450 0.2283 -0.0984 1489TIP3 H161041 1.455 4.541 10.789 -0.7883 1.2544 1.8055 1489TIP3 H261042 1.330 4.477 10.848 -1.5952 -1.1418 -2.1078 1490TIP3 OH261043 0.324 7.819 13.006 0.2594 0.0980 0.1380 1490TIP3 H161044 0.395 7.883 12.996 -0.2227 0.5149 -0.7928 1490TIP3 H261045 0.262 7.842 12.937 0.8945 -2.4845 -1.4202 1491TIP3 OH261046 2.560 0.566 9.807 0.1016 -0.1422 -0.2032 1491TIP3 H161047 2.511 0.627 9.862 0.5105 0.8854 -0.9273 1491TIP3 H261048 2.561 0.608 9.720 2.0571 -0.1940 -0.2620 1492TIP3 OH261049 2.849 2.603 11.522 0.4182 -0.5438 -0.7864 1492TIP3 H161050 2.829 2.514 11.492 2.9271 -1.1029 -1.0160 1492TIP3 H261051 2.835 2.600 11.617 0.4361 -1.1692 -0.7987 1493TIP3 OH261052 11.696 10.666 3.214 0.1138 -0.6156 -0.9917 1493TIP3 H161053 11.753 10.743 3.206 1.3780 -1.5752 -1.6787 1493TIP3 H261054 11.653 10.659 3.129 -2.4768 1.1026 0.0466 1494TIP3 OH261055 3.515 10.494 3.618 -0.2062 -0.3560 0.0050 1494TIP3 H161056 3.604 10.475 3.647 -0.0917 1.1938 0.7274 1494TIP3 H261057 3.461 10.429 3.663 0.6449 -2.2564 -1.5314 1495TIP3 OH261058 3.296 2.827 3.584 0.0179 0.1085 -0.3955 1495TIP3 H161059 3.294 2.923 3.592 -2.3072 0.0120 1.6532 1495TIP3 H261060 3.314 2.811 3.492 5.3440 2.3383 -0.1389 1496TIP3 OH261061 6.176 5.857 0.690 0.1896 0.6659 -0.0251 1496TIP3 H161062 6.098 5.811 0.722 -2.2015 3.9234 -0.6258 1496TIP3 H261063 6.180 5.835 0.597 1.2976 -1.1050 0.3972 1497TIP3 OH261064 5.745 4.906 4.387 -0.2396 -0.2301 0.0600 1497TIP3 H161065 5.670 4.850 4.404 0.0304 -0.7221 -0.3540 1497TIP3 H261066 5.708 4.981 4.340 -0.3991 -0.6992 -0.5679 1498TIP3 OH261067 5.675 8.106 2.664 0.5369 0.0844 -0.4532 1498TIP3 H161068 5.680 8.177 2.728 -0.5312 -0.0244 -0.2296 1498TIP3 H261069 5.712 8.144 2.584 1.8002 0.2536 0.1782 1499TIP3 OH261070 1.377 4.985 8.357 0.3665 0.2845 -0.1355 1499TIP3 H161071 1.293 4.940 8.349 0.8091 -1.1616 2.3591 1499TIP3 H261072 1.434 4.941 8.293 -0.5112 0.7288 -1.2616 1500TIP3 OH261073 9.321 7.038 4.017 0.5456 0.1957 -0.3216 1500TIP3 H161074 9.231 7.034 4.051 0.9924 0.9012 0.9916 1500TIP3 H261075 9.320 6.979 3.942 -1.1253 0.4953 -0.5880 1501TIP3 OH261076 7.143 10.266 5.237 -0.0826 -0.5789 -0.0886 1501TIP3 H161077 7.111 10.287 5.149 -2.3909 2.5366 1.3058 1501TIP3 H261078 7.224 10.317 5.245 0.8815 -1.9286 -0.7740 1502TIP3 OH261079 4.376 4.864 1.045 -0.0895 -0.4062 -0.5845 1502TIP3 H161080 4.284 4.881 1.064 0.3021 -0.2860 1.4677 1502TIP3 H261081 4.414 4.952 1.035 -0.0793 -0.4393 -0.8459 1503TIP3 OH261082 0.865 8.061 9.453 0.0475 -0.1021 -0.0906 1503TIP3 H161083 0.892 7.969 9.447 -1.1749 -0.4216 -1.2182 1503TIP3 H261084 0.942 8.111 9.424 0.2174 -0.8486 -0.9568 1504TIP3 OH261085 8.310 7.238 2.706 0.0309 0.0708 0.4292 1504TIP3 H161086 8.347 7.159 2.744 -0.8520 -1.1937 -1.2206 1504TIP3 H261087 8.215 7.223 2.705 0.0091 -0.4768 -3.0975 1505TIP3 OH261088 1.775 3.437 1.197 0.2030 -0.1803 0.5216 1505TIP3 H161089 1.707 3.501 1.178 1.0557 1.1425 1.7743 1505TIP3 H261090 1.835 3.443 1.123 -0.9375 -1.3109 -0.5618 1506TIP3 OH261091 7.856 1.517 2.148 -0.3098 -0.1184 0.0632 1506TIP3 H161092 7.784 1.580 2.150 -0.1865 0.0097 1.9258 1506TIP3 H261093 7.935 1.572 2.152 -0.1591 -0.3291 -0.0108 1507TIP3 OH261094 2.735 3.026 9.954 -0.1376 -0.3354 -0.1357 1507TIP3 H161095 2.803 2.961 9.938 0.5226 0.2678 0.1759 1507TIP3 H261096 2.667 2.978 10.002 0.3238 -0.8011 0.0617 1508TIP3 OH261097 4.444 4.256 1.282 0.2538 -0.1881 0.7071 1508TIP3 H161098 4.380 4.281 1.216 1.3026 -0.7551 -0.5715 1508TIP3 H261099 4.520 4.226 1.232 0.3695 -2.5464 2.1563 1509TIP3 OH261100 7.921 3.378 1.852 0.3480 -0.2152 0.3343 1509TIP3 H161101 7.961 3.370 1.766 0.1794 -1.6409 0.3660 1509TIP3 H261102 7.950 3.463 1.884 0.1212 0.4982 -1.2654 1510TIP3 OH261103 11.505 6.348 0.823 -0.4427 0.5389 -0.4533 1510TIP3 H161104 11.580 6.307 0.867 1.9099 2.3295 -2.5289 1510TIP3 H261105 11.498 6.434 0.864 -0.0161 1.1549 -1.6421 1511TIP3 OH261106 9.299 10.305 3.747 -0.8416 0.1103 -0.3047 1511TIP3 H161107 9.249 10.286 3.667 0.9163 -0.3170 -1.3692 1511TIP3 H261108 9.299 10.223 3.796 0.5301 -0.5559 -1.3350 1512TIP3 OH261109 8.073 7.827 3.911 -0.2213 -0.1530 0.1009 1512TIP3 H161110 7.985 7.856 3.888 0.1879 -0.5942 -2.2426 1512TIP3 H261111 8.110 7.901 3.959 -1.5685 0.3691 0.3852 1513TIP3 OH261112 7.464 4.713 0.330 -0.0471 -0.4765 0.0602 1513TIP3 H161113 7.425 4.760 0.257 1.0043 -0.1780 -0.3325 1513TIP3 H261114 7.443 4.621 0.315 -2.9785 -0.1205 1.3570 1514TIP3 OH261115 10.835 11.552 13.038 0.2820 0.3877 -0.2736 1514TIP3 H161116 10.794 11.471 13.009 -1.6910 1.4557 -0.6918 1514TIP3 H261117 10.784 11.578 13.115 0.3636 1.6131 -0.6124 1515TIP3 OH261118 4.643 9.164 0.205 0.0983 -0.3367 -0.1830 1515TIP3 H161119 4.659 9.212 0.124 2.3719 1.2724 1.1149 1515TIP3 H261120 4.721 9.111 0.218 0.5865 0.7515 1.7712 1516TIP3 OH261121 0.911 9.249 10.356 -0.2224 -0.5864 -0.2045 1516TIP3 H161122 0.827 9.203 10.350 -0.2897 -0.5030 0.0681 1516TIP3 H261123 0.976 9.181 10.340 -0.3559 -0.5518 -0.9157 1517TIP3 OH261124 5.234 2.939 11.447 0.3595 -0.2506 0.0017 1517TIP3 H161125 5.255 2.892 11.366 0.6261 1.5632 -1.0388 1517TIP3 H261126 5.158 2.991 11.425 0.5793 0.4468 0.8599 1518TIP3 OH261127 7.984 8.610 3.581 0.5082 -0.4737 0.2398 1518TIP3 H161128 7.923 8.536 3.575 1.3580 -1.1462 -0.2443 1518TIP3 H261129 8.062 8.581 3.534 2.3622 -0.7815 3.2715 1519TIP3 OH261130 9.046 10.900 3.482 -0.4383 -0.4651 -0.3053 1519TIP3 H161131 9.009 10.844 3.414 -0.0465 -0.8366 -0.2200 1519TIP3 H261132 8.989 10.887 3.558 0.2898 -1.6300 0.0651 1520TIP3 OH261133 6.852 2.138 11.779 -0.2881 -0.2053 0.1344 1520TIP3 H161134 6.910 2.082 11.728 0.0717 -0.3217 0.6613 1520TIP3 H261135 6.909 2.207 11.813 -0.4659 -0.2791 0.5961 1521TIP3 OH261136 10.758 0.835 2.418 -0.0575 -0.1051 -0.4798 1521TIP3 H161137 10.758 0.743 2.393 -0.0814 -0.1859 -0.1853 1521TIP3 H261138 10.675 0.847 2.464 0.8206 -0.4295 1.2620 1522TIP3 OH261139 9.743 2.437 3.917 0.2056 0.5114 0.3335 1522TIP3 H161140 9.774 2.347 3.924 -2.3973 -0.5105 -0.2121 1522TIP3 H261141 9.792 2.484 3.985 1.3129 -1.3899 0.9372 1523TIP3 OH261142 3.436 7.857 0.940 0.4741 0.3247 -0.3800 1523TIP3 H161143 3.479 7.870 1.024 -0.6747 -0.3315 0.3315 1523TIP3 H261144 3.508 7.840 0.878 1.2247 -1.0441 0.8134 1524TIP3 OH261145 5.811 3.035 4.225 -0.0596 -0.3447 -0.0541 1524TIP3 H161146 5.756 3.079 4.290 -1.1199 -2.2739 0.4064 1524TIP3 H261147 5.750 3.002 4.160 0.7803 -0.5967 -0.7360 1525TIP3 OH261148 9.462 3.303 0.967 -0.7513 -0.4676 -0.0517 1525TIP3 H161149 9.414 3.356 1.031 1.0757 0.1631 0.8914 1525TIP3 H261150 9.469 3.358 0.890 -0.5883 -0.0978 0.2201 1526TIP3 OH261151 8.677 2.792 0.138 0.0906 -0.2943 -0.2868 1526TIP3 H161152 8.748 2.825 0.083 -0.1491 0.2814 -0.2585 1526TIP3 H261153 8.718 2.727 0.194 0.6383 0.1592 -0.1495 1527TIP3 OH261154 4.304 4.001 0.064 0.5690 0.1933 -0.3402 1527TIP3 H161155 4.209 3.993 0.068 0.6263 -0.7845 -0.8020 1527TIP3 H261156 4.320 4.081 0.013 0.0018 1.0233 0.7447 1528TIP3 OH261157 9.696 10.123 11.092 -0.2256 -0.2391 0.6351 1528TIP3 H161158 9.605 10.150 11.105 -0.0505 -0.1839 1.8180 1528TIP3 H261159 9.741 10.152 11.171 1.2828 1.5795 -0.8150 1529TIP3 OH261160 0.373 7.675 10.153 -1.0232 0.1537 0.1079 1529TIP3 H161161 0.297 7.620 10.139 -1.0743 -0.0606 1.1143 1529TIP3 H261162 0.443 7.634 10.103 -0.7945 -1.4629 1.6481 1530TIP3 OH261163 3.614 2.921 10.470 -0.4763 -0.4936 -0.1165 1530TIP3 H161164 3.667 2.998 10.491 1.2477 -0.6880 -3.1520 1530TIP3 H261165 3.530 2.958 10.442 0.3885 0.4048 -1.7006 1531TIP3 OH261166 1.105 11.060 11.576 0.1737 0.6101 -0.2484 1531TIP3 H161167 1.193 11.079 11.544 0.9817 -2.4429 -0.1763 1531TIP3 H261168 1.119 11.005 11.654 -1.7788 0.1775 -0.1308 1532TIP3 OH261169 8.680 2.483 1.228 0.0731 -0.1540 0.8497 1532TIP3 H161170 8.661 2.499 1.136 0.7843 -0.2798 0.6701 1532TIP3 H261171 8.676 2.388 1.237 -1.6028 -0.0639 1.3306 1533TIP3 OH261172 1.057 8.677 0.257 0.0616 0.3858 -0.1943 1533TIP3 H161173 1.053 8.591 0.215 0.2893 0.8838 -1.2531 1533TIP3 H261174 1.146 8.707 0.242 -0.1366 0.9901 -0.1714 1534TIP3 OH261175 6.038 4.921 9.949 0.1694 0.0159 0.6194 1534TIP3 H161176 6.039 4.829 9.977 0.7405 -0.3547 -0.5545 1534TIP3 H261177 6.109 4.962 9.998 -0.5976 0.0252 1.7447 1535TIP3 OH261178 3.634 9.563 9.930 -0.2780 0.4957 -0.1977 1535TIP3 H161179 3.554 9.577 9.879 -1.8073 -0.2281 1.8723 1535TIP3 H261180 3.679 9.491 9.886 -0.3444 1.4040 -1.8224 1536TIP3 OH261181 2.837 7.660 12.997 -0.2173 0.0725 -0.0838 1536TIP3 H161182 2.926 7.692 13.015 0.7176 -1.3025 -1.9389 1536TIP3 H261183 2.807 7.626 13.082 0.9178 0.7866 0.6363 1537TIP3 OH261184 9.302 0.335 1.510 -0.2064 0.7058 0.0967 1537TIP3 H161185 9.302 0.424 1.474 1.0751 0.3748 -0.8364 1537TIP3 H261186 9.395 0.309 1.507 -0.6611 -0.9664 -0.4705 1538TIP3 OH261187 7.682 8.205 12.625 -0.2870 -0.2271 0.2405 1538TIP3 H161188 7.641 8.126 12.589 -0.4185 -0.3537 0.6647 1538TIP3 H261189 7.658 8.274 12.563 -0.7337 -0.3930 0.2198 1539TIP3 OH261190 3.745 1.834 11.060 0.4683 -0.3556 -0.0675 1539TIP3 H161191 3.709 1.903 11.004 0.6634 -0.2896 -0.1096 1539TIP3 H261192 3.672 1.772 11.070 0.8927 -1.1820 -1.6907 1540TIP3 OH261193 0.563 9.864 10.228 0.2027 -0.0704 -0.3511 1540TIP3 H161194 0.497 9.798 10.209 1.0496 -0.9671 -0.2636 1540TIP3 H261195 0.624 9.821 10.288 0.1641 1.1661 0.6435 1541TIP3 OH261196 1.685 6.783 10.666 -0.7322 -0.2171 0.2195 1541TIP3 H161197 1.745 6.855 10.643 -0.5763 -0.1461 0.8288 1541TIP3 H261198 1.718 6.751 10.750 -2.2087 0.5479 1.1289 1542TIP3 OH261199 5.263 3.893 0.097 0.1471 -0.0747 0.1401 1542TIP3 H161200 5.206 3.828 0.137 1.4225 -1.6072 -0.4013 1542TIP3 H261201 5.232 3.977 0.129 -1.3944 -0.9771 1.0752 1543TIP3 OH261202 0.264 3.917 11.496 -0.3626 -0.0162 0.1082 1543TIP3 H161203 0.171 3.938 11.495 -0.4153 -0.1874 0.9768 1543TIP3 H261204 0.299 3.969 11.568 0.2281 0.1023 -0.2606 1544TIP3 OH261205 1.799 2.971 4.287 0.2897 0.3165 -0.4873 1544TIP3 H161206 1.812 2.876 4.295 0.4036 0.2582 -1.2198 1544TIP3 H261207 1.743 2.994 4.360 0.3918 -0.2959 -0.2093 1545TIP3 OH261208 9.443 1.932 3.329 0.0083 -0.3285 -1.0305 1545TIP3 H161209 9.354 1.950 3.359 0.0171 -2.5566 0.6236 1545TIP3 H261210 9.438 1.844 3.292 1.4193 -0.2365 -1.5062 1546TIP3 OH261211 0.080 10.630 3.685 -0.2995 0.5701 -0.4615 1546TIP3 H161212 0.131 10.710 3.695 3.1833 -1.3426 -1.2137 1546TIP3 H261213 0.081 10.590 3.771 -0.6033 0.5639 -0.4614 1547TIP3 OH261214 10.999 3.778 0.593 0.1133 -0.7282 0.2158 1547TIP3 H161215 10.921 3.828 0.616 1.3368 1.2214 0.3880 1547TIP3 H261216 10.967 3.689 0.578 -2.3091 0.2277 -0.8861 1548TIP3 OH261217 6.820 1.183 2.459 -0.1941 -0.4754 0.3302 1548TIP3 H161218 6.902 1.221 2.427 1.5548 -2.3607 2.2243 1548TIP3 H261219 6.754 1.250 2.442 2.0057 1.7786 0.1032 1549TIP3 OH261220 6.874 4.376 10.504 -0.4313 0.2843 -0.6186 1549TIP3 H161221 6.865 4.354 10.597 0.4966 -0.2530 -0.6439 1549TIP3 H261222 6.863 4.471 10.501 -0.2527 0.3325 0.0786 1550TIP3 OH261223 6.423 11.516 1.168 -0.0628 0.0096 0.0613 1550TIP3 H161224 6.496 11.531 1.228 -0.1776 -1.2584 0.5590 1550TIP3 H261225 6.345 11.540 1.219 -0.1882 -1.3993 0.5925 1551TIP3 OH261226 6.835 1.743 8.083 -0.6255 0.2704 -0.9368 1551TIP3 H161227 6.857 1.822 8.034 3.4615 0.4839 0.8698 1551TIP3 H261228 6.833 1.673 8.017 0.0907 1.2329 -1.9989 1552TIP3 OH261229 2.317 8.212 1.345 0.5063 0.4806 0.2451 1552TIP3 H161230 2.367 8.286 1.311 2.4577 -0.5823 0.6312 1552TIP3 H261231 2.233 8.249 1.372 -0.3472 1.7797 -3.5771 1553TIP3 OH261232 6.984 0.202 2.330 -0.2685 -0.1601 0.0591 1553TIP3 H161233 6.968 0.295 2.347 0.8889 0.3887 -1.5434 1553TIP3 H261234 6.920 0.179 2.263 0.2083 -0.1874 -0.3920 1554TIP3 OH261235 9.665 5.787 8.644 -0.0221 0.5021 0.2927 1554TIP3 H161236 9.748 5.756 8.680 -0.4633 0.1585 1.0447 1554TIP3 H261237 9.605 5.714 8.655 -0.3536 0.6461 -0.5190 1555TIP3 OH261238 2.464 2.417 10.268 0.2266 0.2053 1.0862 1555TIP3 H161239 2.412 2.478 10.320 0.1254 -0.8128 2.2414 1555TIP3 H261240 2.538 2.469 10.237 1.0899 0.5607 3.5044 1556TIP3 OH261241 2.599 11.425 2.768 -0.1058 0.0019 0.0958 1556TIP3 H161242 2.566 11.434 2.678 -1.5565 -1.1922 0.4673 1556TIP3 H261243 2.621 11.514 2.794 -1.3447 0.6280 -0.8619 1557TIP3 OH261244 7.725 5.960 2.670 0.3207 -0.4871 0.4977 1557TIP3 H161245 7.683 6.031 2.622 0.3427 -0.8847 -0.1166 1557TIP3 H261246 7.761 6.002 2.749 -1.0487 -0.1027 0.9492 1558TIP3 OH261247 1.524 6.838 4.238 -0.2241 0.3195 -0.1468 1558TIP3 H161248 1.432 6.815 4.226 -0.9020 2.7312 -0.0569 1558TIP3 H261249 1.523 6.913 4.298 1.7287 0.8930 -0.7407 1559TIP3 OH261250 5.630 3.423 4.267 -0.3263 0.0872 -0.3237 1559TIP3 H161251 5.630 3.329 4.282 1.4473 -0.2077 -1.7930 1559TIP3 H261252 5.677 3.460 4.341 -0.1067 -0.3062 -0.2663 1560TIP3 OH261253 11.631 9.425 9.040 0.2510 -0.2176 0.2349 1560TIP3 H161254 11.641 9.331 9.054 -1.0966 -0.3917 0.1745 1560TIP3 H261255 11.718 9.455 9.011 0.9413 -1.2615 1.1488 1561TIP3 OH261256 9.811 7.309 1.084 0.2423 0.0937 -0.1881 1561TIP3 H161257 9.730 7.330 1.037 0.3095 -0.0257 -0.3603 1561TIP3 H261258 9.869 7.273 1.016 0.0559 -0.8467 0.1370 1562TIP3 OH261259 8.877 5.202 2.659 -0.0654 -0.2302 0.1642 1562TIP3 H161260 8.949 5.263 2.675 -0.4215 0.5283 -1.0300 1562TIP3 H261261 8.798 5.254 2.673 -0.3722 -0.3418 -1.0857 1563TIP3 OH261262 1.681 11.224 12.815 0.0104 -0.1506 0.2874 1563TIP3 H161263 1.661 11.194 12.904 0.0499 0.6579 0.5781 1563TIP3 H261264 1.603 11.273 12.788 0.8320 1.4323 0.7074 1564TIP3 OH261265 2.978 5.981 3.931 -0.1612 -0.2506 -0.0563 1564TIP3 H161266 3.070 5.973 3.957 0.1399 1.1658 -0.5910 1564TIP3 H261267 2.932 6.004 4.012 -0.1123 -1.3294 0.2860 1565TIP3 OH261268 11.259 0.725 3.056 0.2896 0.2503 0.2683 1565TIP3 H161269 11.252 0.786 2.983 -0.9731 1.9329 1.7066 1565TIP3 H261270 11.168 0.704 3.079 0.6771 -0.9794 0.7869 1566TIP3 OH261271 6.765 5.951 1.998 -0.2723 -0.1496 -1.1950 1566TIP3 H161272 6.843 5.902 2.024 1.0182 2.0559 -0.6754 1566TIP3 H261273 6.760 6.023 2.061 -1.4691 1.0067 -2.5375 1567TIP3 OH261274 6.027 6.679 9.322 -0.1431 0.6211 0.6155 1567TIP3 H161275 6.116 6.711 9.330 -1.3412 5.2837 -1.3612 1567TIP3 H261276 5.991 6.686 9.411 1.2441 -1.1266 1.3897 1568TIP3 OH261277 2.599 1.439 10.833 -0.0576 -0.0421 0.1258 1568TIP3 H161278 2.671 1.469 10.777 -1.9387 0.4117 -2.2394 1568TIP3 H261279 2.566 1.360 10.789 -1.9661 0.6472 0.2048 1569TIP3 OH261280 5.726 9.913 4.108 0.1640 -0.1576 0.5250 1569TIP3 H161281 5.653 9.894 4.167 0.0988 -2.3876 -0.2025 1569TIP3 H261282 5.698 9.879 4.023 0.9055 1.5736 -0.4578 1570TIP3 OH261283 10.290 2.308 9.892 -0.0445 0.3814 0.3180 1570TIP3 H161284 10.320 2.265 9.813 0.1048 -0.0784 0.6205 1570TIP3 H261285 10.350 2.381 9.905 0.5983 -0.1947 0.6071 1571TIP3 OH261286 4.836 3.019 4.085 0.1841 -0.2493 0.0180 1571TIP3 H161287 4.837 3.009 3.990 0.2160 1.9379 -0.2556 1571TIP3 H261288 4.808 2.933 4.117 0.7454 -1.2257 -1.9144 1572TIP3 OH261289 7.031 1.536 12.176 -0.0346 -0.0833 0.1224 1572TIP3 H161290 7.029 1.513 12.083 0.6199 2.1589 -0.5004 1572TIP3 H261291 6.976 1.614 12.183 -0.6964 -0.6528 1.7785 1573TIP3 OH261292 4.958 1.554 11.523 -0.7435 0.1714 0.1026 1573TIP3 H161293 4.963 1.479 11.463 -1.9948 0.1003 0.0650 1573TIP3 H261294 5.048 1.586 11.528 -0.4534 -0.3949 -1.0789 1574TIP3 OH261295 11.711 6.970 8.013 -0.2759 0.6209 -0.4560 1574TIP3 H161296 11.662 6.900 7.970 0.5547 -0.3993 0.2240 1574TIP3 H261297 11.657 7.048 8.000 -0.8806 0.0056 -1.8351 1575TIP3 OH261298 11.381 0.272 11.213 -1.0089 -0.3443 -0.0180 1575TIP3 H161299 11.358 0.209 11.281 0.7051 -0.6808 0.2972 1575TIP3 H261300 11.388 0.356 11.260 -0.0060 -0.5442 0.2168 1576TIP3 OH261301 9.330 9.712 12.246 -0.0767 -0.3411 0.4258 1576TIP3 H161302 9.348 9.800 12.212 -3.1506 -0.7237 -2.7217 1576TIP3 H261303 9.252 9.724 12.301 -1.5739 -1.2261 -1.4070 1577TIP3 OH261304 1.526 1.432 12.474 -0.6566 0.1194 0.2472 1577TIP3 H161305 1.597 1.495 12.461 1.9324 -2.4351 0.9255 1577TIP3 H261306 1.512 1.431 12.569 0.2932 -1.2142 0.4010 1578TIP3 OH261307 4.782 2.145 7.809 -0.1937 -0.0964 -0.3918 1578TIP3 H161308 4.696 2.186 7.799 -0.3969 -0.2043 0.7900 1578TIP3 H261309 4.820 2.187 7.886 -1.0019 -3.0439 1.7986 1579TIP3 OH261310 8.302 5.611 13.046 -0.6270 -0.0990 0.0120 1579TIP3 H161311 8.362 5.558 13.099 -1.7754 -1.3115 0.1450 1579TIP3 H261312 8.357 5.648 12.977 0.5231 -0.0734 0.9000 1580TIP3 OH261313 1.179 11.701 0.097 -0.4458 -0.7174 0.3414 1580TIP3 H161314 1.224 11.742 0.023 0.1660 -3.0374 -0.6872 1580TIP3 H261315 1.092 11.680 0.064 -1.0838 0.5296 1.1626 1581TIP3 OH261316 4.188 0.126 9.822 -0.7521 0.1212 -0.1738 1581TIP3 H161317 4.192 0.039 9.783 -1.1679 0.5115 -1.1090 1581TIP3 H261318 4.142 0.113 9.905 -0.7121 -0.5628 -0.2533 1582TIP3 OH261319 1.820 5.594 9.693 -0.1264 -0.1605 -0.6315 1582TIP3 H161320 1.843 5.504 9.716 -1.0590 -0.5281 -1.0727 1582TIP3 H261321 1.780 5.587 9.606 -0.7198 0.5922 -0.4334 1583TIP3 OH261322 7.796 9.137 0.229 -0.3273 -0.2036 0.5200 1583TIP3 H161323 7.887 9.139 0.201 0.4329 -1.2855 2.7481 1583TIP3 H261324 7.785 9.216 0.282 -0.2272 -0.8367 1.5086 1584TIP3 OH261325 0.124 6.851 12.443 0.5206 -0.5480 -0.8380 1584TIP3 H161326 0.084 6.777 12.487 -1.0637 0.1633 -1.0023 1584TIP3 H261327 0.094 6.928 12.492 4.0077 -0.0176 0.8161 1585TIP3 OH261328 4.298 4.758 10.729 0.1535 0.0750 0.2332 1585TIP3 H161329 4.207 4.747 10.755 -0.4683 -0.2555 -1.9340 1585TIP3 H261330 4.305 4.848 10.699 -0.2409 -0.6674 -2.2880 1586TIP3 OH261331 4.459 8.303 2.819 0.5468 -0.5497 0.4181 1586TIP3 H161332 4.456 8.310 2.915 1.8689 -0.6508 0.4889 1586TIP3 H261333 4.390 8.240 2.798 1.0856 -1.5136 1.4303 1587TIP3 OH261334 8.300 7.755 1.309 0.5861 0.5648 -0.3313 1587TIP3 H161335 8.238 7.820 1.276 -0.5170 -0.9839 -1.4567 1587TIP3 H261336 8.252 7.710 1.379 1.1117 0.5392 0.0163 1588TIP3 OH261337 0.086 7.784 0.674 -0.0744 0.5560 0.1980 1588TIP3 H161338 0.153 7.851 0.659 3.1024 -2.4319 -0.4730 1588TIP3 H261339 0.062 7.795 0.766 1.6317 1.5885 0.5722 1589TIP3 OH261340 11.624 9.104 12.855 0.0822 0.1047 -0.2076 1589TIP3 H161341 11.685 9.128 12.925 0.4553 -0.8234 -0.1973 1589TIP3 H261342 11.569 9.035 12.893 -2.0542 1.9689 0.2964 1590TIP3 OH261343 6.656 9.213 10.241 -0.2934 0.3080 0.5432 1590TIP3 H161344 6.687 9.295 10.203 -0.4495 0.8735 1.5779 1590TIP3 H261345 6.733 9.157 10.244 -0.0754 0.5919 0.2626 1591TIP3 OH261346 10.857 3.164 4.102 -0.2571 -0.1642 -0.2729 1591TIP3 H161347 10.928 3.226 4.120 0.0696 -0.9298 1.2879 1591TIP3 H261348 10.781 3.203 4.145 -0.7884 0.5650 -1.7917 1592TIP3 OH261349 3.892 9.174 1.162 0.1232 -0.5102 -0.3098 1592TIP3 H161350 3.807 9.138 1.138 -0.1868 -0.4142 0.5913 1592TIP3 H261351 3.898 9.256 1.113 0.5934 -1.4721 -1.9411 1593TIP3 OH261352 9.783 7.654 0.454 0.0114 0.3047 -0.3418 1593TIP3 H161353 9.859 7.619 0.407 0.9758 0.8223 0.7804 1593TIP3 H261354 9.796 7.749 0.453 0.6584 0.2938 1.8944 1594TIP3 OH261355 2.276 10.574 3.370 -0.2634 0.5925 -0.3732 1594TIP3 H161356 2.370 10.560 3.361 -0.7065 -1.9694 -1.7261 1594TIP3 H261357 2.254 10.538 3.456 0.0402 1.8279 0.2532 1595TIP3 OH261358 10.628 4.734 13.199 0.2285 0.5325 -0.3346 1595TIP3 H161359 10.574 4.701 13.127 0.7517 0.9735 -0.9399 1595TIP3 H261360 10.652 4.823 13.172 -0.7832 1.2685 1.0465 1596TIP3 OH261361 7.443 1.159 2.741 -0.7860 -0.5141 -0.0513 1596TIP3 H161362 7.378 1.228 2.756 1.1226 1.3457 -0.0054 1596TIP3 H261363 7.430 1.133 2.650 -0.4272 1.1226 -0.5895 1597TIP3 OH261364 11.196 9.519 12.518 0.0977 0.1960 -0.2868 1597TIP3 H161365 11.227 9.494 12.604 1.6139 -1.5332 -1.2771 1597TIP3 H261366 11.102 9.500 12.519 0.2160 -0.3559 0.7880 1598TIP3 OH261367 11.612 0.424 9.779 -0.0617 -0.1517 -0.2322 1598TIP3 H161368 11.568 0.505 9.753 -0.5056 -0.2208 0.2823 1598TIP3 H261369 11.680 0.411 9.713 -1.5760 -0.6840 -1.7484 1599TIP3 OH261370 4.970 0.221 3.332 1.0521 -0.2191 1.2172 1599TIP3 H161371 4.970 0.211 3.427 1.9132 0.8204 1.3507 1599TIP3 H261372 5.010 0.140 3.299 0.7663 -0.5742 1.7325 1600TIP3 OH261373 6.904 4.642 0.767 -0.1648 -0.0023 -0.0736 1600TIP3 H161374 6.851 4.720 0.782 0.1211 -0.0174 1.1223 1600TIP3 H261375 6.991 4.675 0.744 -0.3004 0.0195 -0.5764 1601TIP3 OH261376 8.396 3.682 2.858 0.3702 -0.0082 0.4108 1601TIP3 H161377 8.318 3.736 2.867 0.0498 -0.6156 1.3489 1601TIP3 H261378 8.373 3.619 2.790 0.6509 0.8450 -0.4975 1602TIP3 OH261379 5.861 8.053 4.221 -0.4994 1.2215 -0.0685 1602TIP3 H161380 5.881 7.981 4.281 0.3508 2.8849 1.7299 1602TIP3 H261381 5.930 8.047 4.154 -0.7267 0.0847 -0.2183 1603TIP3 OH261382 5.423 0.558 10.102 -0.5208 -0.8665 0.1972 1603TIP3 H161383 5.438 0.510 10.183 1.9731 -1.0997 -0.3298 1603TIP3 H261384 5.502 0.610 10.090 -1.7359 0.8180 -1.0017 1604TIP3 OH261385 2.072 6.196 2.194 -0.4050 0.1399 0.3690 1604TIP3 H161386 2.071 6.287 2.164 1.6593 1.1287 2.9179 1604TIP3 H261387 2.133 6.152 2.135 -0.4849 0.6944 -0.1358 1605TIP3 OH261388 3.832 3.787 1.779 0.2814 -0.6285 0.8390 1605TIP3 H161389 3.783 3.714 1.817 -1.6172 0.7382 1.1824 1605TIP3 H261390 3.791 3.865 1.816 -1.2225 0.8351 -3.2609 1606TIP3 OH261391 6.568 10.964 0.239 -0.3860 0.6732 0.8232 1606TIP3 H161392 6.546 10.883 0.284 -2.9599 1.4615 1.1929 1606TIP3 H261393 6.614 10.937 0.160 1.7325 -0.9038 2.4952 1607TIP3 OH261394 11.088 1.936 12.714 0.3312 0.3269 -0.3024 1607TIP3 H161395 10.993 1.948 12.724 -0.4114 -3.4163 -1.3312 1607TIP3 H261396 11.105 1.956 12.622 0.6565 1.3185 -0.0408 1608TIP3 OH261397 4.880 1.019 0.217 0.5752 -0.0087 -0.3431 1608TIP3 H161398 4.933 0.964 0.274 0.3581 0.8630 0.7378 1608TIP3 H261399 4.939 1.088 0.188 -0.3162 2.1287 2.4575 1609TIP3 OH261400 10.391 1.642 2.597 -0.2862 0.2521 -0.2358 1609TIP3 H161401 10.337 1.565 2.581 -1.5380 1.0553 -0.0400 1609TIP3 H261402 10.401 1.683 2.511 1.4907 -0.7982 -0.5709 1610TIP3 OH261403 2.990 6.665 10.213 0.2096 -0.7621 -0.1673 1610TIP3 H161404 3.013 6.602 10.145 -1.3679 -1.3425 -0.2138 1610TIP3 H261405 2.943 6.734 10.166 1.1702 0.0286 0.0091 1611TIP3 OH261406 11.127 7.792 12.918 -0.0362 0.5581 0.1185 1611TIP3 H161407 11.086 7.853 12.857 -0.1722 1.8487 1.4658 1611TIP3 H261408 11.132 7.710 12.869 1.7125 2.0184 -2.3612 1612TIP3 OH261409 4.870 4.688 1.016 -0.4126 0.0723 0.0527 1612TIP3 H161410 4.960 4.693 0.984 -0.7027 0.1270 -0.7733 1612TIP3 H261411 4.819 4.737 0.952 -1.3710 -1.9534 -0.8247 1613TIP3 OH261412 6.527 8.428 3.636 0.8213 0.5781 0.4061 1613TIP3 H161413 6.521 8.339 3.669 0.9754 0.4346 0.0477 1613TIP3 H261414 6.572 8.420 3.551 0.9709 1.0081 0.4398 1614TIP3 OH261415 3.485 3.719 3.604 -0.1967 0.1819 0.0466 1614TIP3 H161416 3.405 3.671 3.580 0.6999 -0.5753 -1.5770 1614TIP3 H261417 3.540 3.713 3.527 2.4613 -1.4766 1.8935 1615TIP3 OH261418 5.655 0.689 10.012 0.2369 -0.7158 0.3323 1615TIP3 H161419 5.695 0.604 9.994 0.7705 -0.2297 -0.8935 1615TIP3 H261420 5.707 0.726 10.083 0.6356 -0.9841 0.1816 1616TIP3 OH261421 10.688 0.524 3.911 -0.5719 -0.0465 -0.2565 1616TIP3 H161422 10.741 0.570 3.977 0.9122 -1.2092 -0.5811 1616TIP3 H261423 10.598 0.533 3.942 -0.0651 0.7960 1.0762 1617TIP3 OH261424 2.885 10.574 3.309 0.2916 -0.0610 -0.3348 1617TIP3 H161425 2.852 10.657 3.274 -0.7178 0.3089 1.3687 1617TIP3 H261426 2.886 10.587 3.404 -2.5086 -2.8778 0.2446 1618TIP3 OH261427 8.519 2.836 10.709 -0.2377 -0.5112 -0.0459 1618TIP3 H161428 8.475 2.752 10.721 0.0797 -0.5023 1.3783 1618TIP3 H261429 8.459 2.888 10.655 -2.3213 -0.2748 2.3061 1619TIP3 OH261430 4.791 4.409 8.985 -0.4305 -0.4053 -0.5930 1619TIP3 H161431 4.838 4.443 8.909 -2.3483 -0.2151 -1.7364 1619TIP3 H261432 4.808 4.474 9.054 2.0107 -0.9998 -0.5359 1620TIP3 OH261433 0.568 5.259 12.263 0.0610 -0.0530 -0.2220 1620TIP3 H161434 0.508 5.260 12.189 -0.6600 0.6138 0.3605 1620TIP3 H261435 0.643 5.208 12.232 -0.7290 -0.7681 -1.0078 1621TIP3 OH261436 7.114 1.865 1.623 0.1772 -0.2403 -1.0839 1621TIP3 H161437 7.076 1.940 1.669 -0.5622 -0.4506 -1.3535 1621TIP3 H261438 7.186 1.837 1.681 -0.7375 -0.5030 -0.0390 1622TIP3 OH261439 9.953 6.216 2.987 0.2811 0.6562 -0.0375 1622TIP3 H161440 9.983 6.307 2.986 -2.3105 1.6100 0.4167 1622TIP3 H261441 9.948 6.193 3.080 -2.1437 1.2655 0.0646 1623TIP3 OH261442 4.471 6.937 0.048 0.1726 -0.0573 -0.0655 1623TIP3 H161443 4.553 6.981 0.071 0.0011 -0.4160 1.2922 1623TIP3 H261444 4.405 6.977 0.105 -0.6212 0.2687 -1.1839 1624TIP3 OH261445 3.009 9.116 11.276 -0.0944 0.0633 0.6670 1624TIP3 H161446 3.103 9.103 11.259 -0.0629 1.6464 -0.6840 1624TIP3 H261447 3.006 9.184 11.343 -0.2214 1.8992 -1.1122 1625TIP3 OH261448 6.192 9.015 9.552 0.7690 -0.4272 -0.6602 1625TIP3 H161449 6.176 8.921 9.563 -1.2425 -0.1375 -0.8228 1625TIP3 H261450 6.105 9.054 9.543 1.6223 1.0761 -3.6937 1626TIP3 OH261451 2.136 11.315 0.942 0.8211 0.3567 -0.2248 1626TIP3 H161452 2.111 11.264 0.865 -1.8478 0.1553 0.6585 1626TIP3 H261453 2.230 11.329 0.933 0.6626 0.0339 -3.3060 1627TIP3 OH261454 0.256 6.549 3.378 -0.2271 0.8292 0.3680 1627TIP3 H161455 0.232 6.535 3.287 -2.0453 -0.1715 0.9363 1627TIP3 H261456 0.266 6.461 3.414 1.8407 1.2080 0.8488 1628TIP3 OH261457 3.077 2.481 4.925 -0.1045 0.2625 0.3940 1628TIP3 H161458 3.015 2.438 4.866 1.1856 -1.8022 0.4623 1628TIP3 H261459 3.048 2.572 4.927 -3.3636 -0.6233 0.6865 1629TIP3 OH261460 4.900 1.885 1.344 -0.0416 -0.1244 0.1731 1629TIP3 H161461 4.974 1.825 1.353 0.5108 0.4631 -0.3304 1629TIP3 H261462 4.836 1.836 1.293 0.6217 -0.1173 -0.7040 1630TIP3 OH261463 4.498 6.391 11.302 0.1171 -0.0580 -0.3248 1630TIP3 H161464 4.557 6.316 11.303 0.2562 -0.1327 -3.5292 1630TIP3 H261465 4.421 6.362 11.253 0.7576 2.1481 -2.9110 1631TIP3 OH261466 4.173 8.811 11.221 -0.0367 -0.0776 -0.0570 1631TIP3 H161467 4.179 8.734 11.165 -1.1034 -0.4189 0.2728 1631TIP3 H261468 4.235 8.873 11.183 0.9022 -1.1241 -0.2720 1632TIP3 OH261469 1.836 2.089 11.659 0.0460 0.9084 -0.3612 1632TIP3 H161470 1.840 2.183 11.675 0.2549 0.8762 -0.2153 1632TIP3 H261471 1.852 2.080 11.565 0.0555 1.0156 -0.3702 1633TIP3 OH261472 0.982 8.042 10.714 -0.0311 0.3315 -0.0527 1633TIP3 H161473 0.919 7.993 10.767 -0.5495 -0.4315 -1.3156 1633TIP3 H261474 0.971 8.133 10.742 0.5421 -0.1638 1.9348 1634TIP3 OH261475 4.489 0.704 0.503 0.2055 0.0748 0.4468 1634TIP3 H161476 4.419 0.733 0.446 1.6044 1.8572 -0.4688 1634TIP3 H261477 4.449 0.636 0.558 -2.3019 1.2655 0.2427 1635TIP3 OH261478 0.902 9.230 12.244 0.1180 -0.4851 0.0424 1635TIP3 H161479 0.815 9.270 12.231 -0.7463 -2.3250 -0.1442 1635TIP3 H261480 0.962 9.304 12.244 -1.4873 0.8926 0.5744 1636TIP3 OH261481 8.653 8.708 0.660 0.3268 0.1495 -0.1854 1636TIP3 H161482 8.566 8.747 0.654 0.3730 0.1414 -1.0964 1636TIP3 H261483 8.689 8.716 0.571 1.4923 0.7214 0.3038 1637TIP3 OH261484 3.114 0.091 2.892 0.0780 -0.2779 0.0448 1637TIP3 H161485 3.193 0.093 2.946 -0.3079 -0.8788 0.6482 1637TIP3 H261486 3.128 0.018 2.832 1.4407 1.6593 -2.1805 1638TIP3 OH261487 10.975 6.959 0.984 0.5559 0.5045 0.0830 1638TIP3 H161488 10.911 6.970 0.914 0.8870 1.4734 -0.0851 1638TIP3 H261489 11.053 6.926 0.940 0.2201 -0.5700 0.2711 1639TIP3 OH261490 2.355 6.344 11.366 -0.2572 0.4000 -0.2859 1639TIP3 H161491 2.392 6.275 11.310 -1.1006 0.5276 -1.0295 1639TIP3 H261492 2.419 6.415 11.362 1.0718 -0.6470 1.2262 1640TIP3 OH261493 11.577 2.593 11.188 0.6265 -0.1871 -0.4972 1640TIP3 H161494 11.530 2.510 11.181 0.6941 -0.2034 -0.7969 1640TIP3 H261495 11.554 2.640 11.108 0.7916 -0.0265 -0.4509 1641TIP3 OH261496 1.942 7.981 2.641 -0.1143 -0.1003 0.5420 1641TIP3 H161497 1.998 8.031 2.701 0.5318 0.4404 -0.4669 1641TIP3 H261498 1.860 7.970 2.688 -0.6049 2.6941 0.5079 1642TIP3 OH261499 4.953 0.307 0.422 0.0201 0.1665 0.2436 1642TIP3 H161500 4.963 0.286 0.329 -1.7066 0.7583 -0.0977 1642TIP3 H261501 5.034 0.274 0.462 0.8051 -0.0865 -1.4553 1643TIP3 OH261502 0.664 9.173 8.878 -0.2699 -0.4138 -0.1380 1643TIP3 H161503 0.738 9.118 8.902 -0.0661 0.2640 0.8639 1643TIP3 H261504 0.638 9.142 8.791 -0.9135 -2.8535 0.8464 1644TIP3 OH261505 5.713 2.021 10.237 -0.4169 -0.3606 -0.6957 1644TIP3 H161506 5.655 2.097 10.230 -0.6224 -0.3537 0.8575 1644TIP3 H261507 5.673 1.966 10.304 0.3796 -1.2651 -0.9482 1645TIP3 OH261508 9.819 7.819 12.390 0.2585 -0.1936 0.3470 1645TIP3 H161509 9.852 7.738 12.350 -1.2183 -0.3700 -0.6062 1645TIP3 H261510 9.733 7.832 12.350 0.0054 1.2811 1.2858 1646TIP3 OH261511 4.424 9.622 0.190 -0.2287 0.2234 0.2175 1646TIP3 H161512 4.429 9.547 0.250 0.5976 -0.3581 -0.5563 1646TIP3 H261513 4.343 9.667 0.215 -1.6701 -1.8671 -0.4090 1647TIP3 OH261514 10.509 7.934 3.257 -0.5472 -0.6689 -0.5434 1647TIP3 H161515 10.544 7.927 3.168 -0.0711 -3.3875 -0.2312 1647TIP3 H261516 10.586 7.934 3.314 -0.7997 1.9549 -0.0669 1648TIP3 OH261517 0.094 1.662 0.832 0.3367 -0.0907 0.6110 1648TIP3 H161518 0.089 1.582 0.884 -1.9959 -0.2067 0.3183 1648TIP3 H261519 0.061 1.637 0.746 1.2322 0.8069 -0.0104 1649TIP3 OH261520 3.627 5.586 9.616 -0.7617 0.3997 0.2319 1649TIP3 H161521 3.536 5.592 9.644 -0.1501 -0.1239 2.4927 1649TIP3 H261522 3.678 5.618 9.690 0.9815 -1.1593 -0.2162 1650TIP3 OH261523 10.236 5.179 0.899 0.7033 -0.0902 -0.0507 1650TIP3 H161524 10.146 5.197 0.870 0.5168 -0.4658 0.2977 1650TIP3 H261525 10.285 5.256 0.869 -0.2099 1.3976 2.0049 1651TIP3 OH261526 5.516 6.229 9.120 0.1027 0.0634 0.0731 1651TIP3 H161527 5.595 6.225 9.066 -0.4881 0.4683 -0.8364 1651TIP3 H261528 5.544 6.195 9.206 1.2340 0.1292 -0.2561 1652TIP3 OH261529 2.927 1.657 4.293 -0.1883 -0.2773 0.5948 1652TIP3 H161530 2.844 1.685 4.333 -1.0736 -1.4401 -0.3496 1652TIP3 H261531 2.933 1.708 4.212 0.1432 -0.0449 0.7611 1653TIP3 OH261532 3.738 4.797 1.006 0.4150 0.1059 0.0827 1653TIP3 H161533 3.713 4.779 0.915 1.6462 0.3765 -0.3324 1653TIP3 H261534 3.658 4.830 1.047 -0.1621 -0.0291 -0.9011 1654TIP3 OH261535 6.778 3.247 9.868 -0.0949 -0.2836 -0.1005 1654TIP3 H161536 6.786 3.338 9.897 -0.1129 0.2869 -1.7555 1654TIP3 H261537 6.689 3.242 9.832 -0.1035 -0.9712 0.0171 1655TIP3 OH261538 4.574 2.845 10.641 -0.8162 -0.5313 -0.3602 1655TIP3 H161539 4.612 2.845 10.553 0.7267 -0.9318 0.2738 1655TIP3 H261540 4.638 2.892 10.695 -1.6972 -0.3655 0.5827 1656TIP3 OH261541 11.231 0.279 0.961 0.4296 -0.0388 0.0540 1656TIP3 H161542 11.149 0.255 1.004 -0.4010 -1.6785 -2.2193 1656TIP3 H261543 11.273 0.195 0.942 1.0556 0.6195 -1.6629 1657TIP3 OH261544 4.742 7.388 10.224 -0.0369 0.0116 -0.1878 1657TIP3 H161545 4.689 7.342 10.159 1.8825 1.1908 -2.7545 1657TIP3 H261546 4.678 7.440 10.274 -1.5740 -0.7296 -1.3034 1658TIP3 OH261547 4.745 0.471 1.101 0.1184 -0.2462 -0.7089 1658TIP3 H161548 4.716 0.467 1.010 -0.6325 0.1430 -0.4937 1658TIP3 H261549 4.668 0.499 1.150 0.8465 0.7988 -0.1127 1659TIP3 OH261550 4.140 11.673 1.713 -0.4864 -0.4646 0.5665 1659TIP3 H161551 4.094 11.753 1.688 -1.7632 -1.0947 0.8234 1659TIP3 H261552 4.131 11.668 1.808 0.8595 -0.1817 0.7398 1660TIP3 OH261553 1.094 8.261 3.789 -0.1059 -0.0801 -0.5918 1660TIP3 H161554 1.172 8.278 3.737 -0.4731 -0.2061 -1.1933 1660TIP3 H261555 1.028 8.322 3.754 -0.3309 -0.1066 -0.2188 1661TIP3 OH261556 5.101 5.638 3.520 -0.5470 0.1116 0.3185 1661TIP3 H161557 5.153 5.715 3.495 0.0323 -0.7599 -1.2517 1661TIP3 H261558 5.024 5.675 3.564 0.1940 1.5405 0.4922 1662TIP3 OH261559 8.434 4.819 1.147 0.0925 -0.5337 0.0651 1662TIP3 H161560 8.471 4.732 1.163 1.5606 0.1943 0.7768 1662TIP3 H261561 8.506 4.869 1.107 -0.2380 0.7981 1.0774 1663TIP3 OH261562 7.600 5.487 9.431 0.2900 -0.0285 0.1403 1663TIP3 H161563 7.515 5.530 9.416 0.3271 0.8274 2.0923 1663TIP3 H261564 7.590 5.442 9.514 1.7887 0.1967 0.4726 1664TIP3 OH261565 1.174 8.062 2.669 -0.2368 0.2110 -0.5810 1664TIP3 H161566 1.096 8.104 2.704 -0.4996 0.5309 -1.5206 1664TIP3 H261567 1.247 8.105 2.715 -0.6128 -0.8750 1.1353 1665TIP3 OH261568 4.267 4.073 3.990 -0.9122 -0.5243 0.1819 1665TIP3 H161569 4.264 4.164 4.019 1.0113 0.1328 -1.4935 1665TIP3 H261570 4.261 4.077 3.895 0.7728 -1.9982 -0.0425 1666TIP3 OH261571 2.986 2.953 9.558 -0.7579 -0.1144 -0.4902 1666TIP3 H161572 3.038 2.881 9.524 -0.2352 1.0856 -2.3639 1666TIP3 H261573 2.897 2.934 9.529 -0.8385 -0.5885 0.0485 1667TIP3 OH261574 8.979 3.532 0.568 0.1747 0.5147 -0.5829 1667TIP3 H161575 8.957 3.513 0.659 -0.4035 1.6894 -0.4634 1667TIP3 H261576 8.947 3.456 0.520 2.0409 -0.9583 0.3431 1668TIP3 OH261577 6.407 3.158 3.853 0.3719 0.2684 -0.2944 1668TIP3 H161578 6.318 3.184 3.829 0.1010 -0.3390 0.0216 1668TIP3 H261579 6.422 3.076 3.804 0.5502 0.0802 0.0730 1669TIP3 OH261580 6.740 3.527 2.616 -0.2368 0.6080 -0.3489 1669TIP3 H161581 6.664 3.570 2.578 1.1550 3.3666 -0.2700 1669TIP3 H261582 6.734 3.546 2.710 -0.7137 -1.3431 0.0599 1670TIP3 OH261583 2.379 4.644 3.585 -0.0200 0.4374 -0.0003 1670TIP3 H161584 2.308 4.652 3.649 0.0202 2.0765 -0.1185 1670TIP3 H261585 2.459 4.650 3.637 0.0231 -0.2044 0.0061 1671TIP3 OH261586 8.297 1.020 2.568 -0.0136 0.0300 0.0706 1671TIP3 H161587 8.390 1.005 2.585 0.4673 0.2987 -2.0906 1671TIP3 H261588 8.286 1.115 2.579 -0.3783 -0.1617 1.6667 1672TIP3 OH261589 10.633 10.818 12.695 0.6967 0.2876 -0.0777 1672TIP3 H161590 10.655 10.830 12.603 -0.8988 -0.7926 -0.6447 1672TIP3 H261591 10.685 10.883 12.741 0.5327 1.7639 -1.8774 1673TIP3 OH261592 6.197 7.795 10.591 0.4539 0.3586 -0.1927 1673TIP3 H161593 6.182 7.722 10.532 0.8539 -0.6035 0.8544 1673TIP3 H261594 6.270 7.767 10.647 0.1718 1.2690 0.6762 1674TIP3 OH261595 0.774 9.376 11.461 -0.9714 -0.5125 -0.6086 1674TIP3 H161596 0.705 9.438 11.489 -1.4092 -1.0469 -0.4906 1674TIP3 H261597 0.739 9.335 11.382 -0.1434 0.2873 -1.4112 1675TIP3 OH261598 0.580 11.319 3.577 0.2809 0.2359 0.4756 1675TIP3 H161599 0.490 11.319 3.611 1.3025 2.2637 3.6231 1675TIP3 H261600 0.627 11.259 3.636 0.7553 -2.5093 -2.4073 1676TIP3 OH261601 5.803 9.285 12.800 -0.4951 -0.5307 -0.0432 1676TIP3 H161602 5.823 9.285 12.893 0.9958 2.0299 -0.2710 1676TIP3 H261603 5.725 9.341 12.792 -2.4934 -3.1256 -0.1274 1677TIP3 OH261604 5.730 3.389 0.319 0.1132 0.2463 0.1105 1677TIP3 H161605 5.706 3.313 0.372 -0.5657 0.5274 0.2109 1677TIP3 H261606 5.809 3.423 0.362 0.0450 -0.0179 0.4536 1678TIP3 OH261607 4.374 10.381 5.148 0.5280 -0.2461 0.6641 1678TIP3 H161608 4.436 10.407 5.215 -1.3043 0.1635 2.2799 1678TIP3 H261609 4.312 10.454 5.142 0.1885 -0.6273 -0.8944 1679TIP3 OH261610 9.668 1.222 3.931 0.2684 0.2147 0.5760 1679TIP3 H161611 9.697 1.220 4.023 -1.5721 0.0171 1.2057 1679TIP3 H261612 9.696 1.308 3.900 -0.6496 1.0396 1.9056 1680TIP3 OH261613 2.014 7.553 3.556 0.4908 -0.0518 -0.0530 1680TIP3 H161614 2.004 7.624 3.619 -0.1984 1.9679 -2.2742 1680TIP3 H261615 1.935 7.500 3.565 -0.2109 0.9638 -0.0669 1681TIP3 OH261616 9.651 10.829 11.766 0.4645 0.3272 0.1782 1681TIP3 H161617 9.579 10.791 11.715 0.0301 0.7575 0.4642 1681TIP3 H261618 9.616 10.838 11.854 0.9478 0.3331 0.3716 1682TIP3 OH261619 1.406 1.895 8.844 -0.1599 0.2332 -0.2744 1682TIP3 H161620 1.452 1.818 8.812 -0.1598 -0.2555 0.8521 1682TIP3 H261621 1.353 1.862 8.918 -0.6908 1.1733 -0.2238 1683TIP3 OH261622 7.921 3.217 1.298 -0.2681 0.4009 -0.3163 1683TIP3 H161623 8.005 3.198 1.256 -0.2028 -1.3426 0.5176 1683TIP3 H261624 7.891 3.133 1.331 -2.8132 0.7882 -1.3696 1684TIP3 OH261625 8.320 2.984 12.307 0.0826 0.2962 -0.5335 1684TIP3 H161626 8.416 2.983 12.313 0.4411 2.1044 -3.7388 1684TIP3 H261627 8.296 3.071 12.339 -0.5950 -0.3388 0.7450 1685TIP3 OH261628 10.995 4.362 12.624 -0.6660 0.6932 0.0001 1685TIP3 H161629 10.939 4.328 12.554 -1.3730 0.7644 0.5184 1685TIP3 H261630 10.953 4.331 12.704 0.2765 0.4025 0.3891 1686TIP3 OH261631 4.496 7.272 12.399 -0.2740 -0.6364 -0.0347 1686TIP3 H161632 4.547 7.296 12.322 0.4984 -1.6816 0.1341 1686TIP3 H261633 4.540 7.195 12.435 0.3383 0.7632 2.4042 1687TIP3 OH261634 5.023 3.535 12.183 0.0436 -0.2864 0.1271 1687TIP3 H161635 5.040 3.499 12.271 0.2242 -2.4828 -0.7479 1687TIP3 H261636 4.928 3.526 12.172 0.0551 -0.2391 -0.0046 1688TIP3 OH261637 10.253 1.775 3.265 0.6543 0.9120 -0.4368 1688TIP3 H161638 10.249 1.840 3.335 1.1665 0.6734 -0.1807 1688TIP3 H261639 10.343 1.742 3.268 0.1598 -0.4602 0.0498 1689TIP3 OH261640 11.222 6.097 0.900 0.0538 -0.2973 0.0412 1689TIP3 H161641 11.221 6.144 0.983 -0.4125 1.1302 -0.7224 1689TIP3 H261642 11.133 6.107 0.866 0.5826 0.3191 -1.2340 1690TIP3 OH261643 1.064 9.444 2.697 -0.1195 -0.4603 0.3117 1690TIP3 H161644 0.995 9.381 2.719 1.1353 -1.7261 0.7590 1690TIP3 H261645 1.128 9.393 2.647 0.0994 0.8985 -0.8634 1691TIP3 OH261646 11.243 2.348 11.617 0.6862 0.4209 0.1375 1691TIP3 H161647 11.168 2.354 11.557 -1.1806 0.7012 2.3614 1691TIP3 H261648 11.269 2.256 11.614 0.0794 0.2607 -0.4614 1692TIP3 OH261649 1.821 8.619 1.993 -0.0334 -0.3944 -0.8861 1692TIP3 H161650 1.784 8.707 1.995 -3.5311 -1.6780 0.8594 1692TIP3 H261651 1.883 8.616 2.065 -0.3063 0.5127 -0.6085 1693TIP3 OH261652 8.794 1.469 0.267 0.1671 -0.5468 -0.6053 1693TIP3 H161653 8.729 1.455 0.335 0.8331 -0.9688 -0.0404 1693TIP3 H261654 8.778 1.399 0.204 -1.7589 1.0153 -1.9605 1694TIP3 OH261655 9.178 1.558 4.790 0.1110 -0.2584 0.9313 1694TIP3 H161656 9.209 1.476 4.750 -2.0996 -0.8358 0.2421 1694TIP3 H261657 9.145 1.531 4.876 -0.9198 -0.1815 0.5726 1695TIP3 OH261658 8.992 8.728 2.415 -0.6503 0.1093 -0.0075 1695TIP3 H161659 9.037 8.709 2.497 -0.5030 -0.2073 -0.1599 1695TIP3 H261660 9.061 8.752 2.354 -0.6597 -0.5246 -0.2839 1696TIP3 OH261661 11.114 8.304 4.428 -0.7583 0.1619 -0.3311 1696TIP3 H161662 11.053 8.232 4.413 -0.0513 -0.2321 -1.4818 1696TIP3 H261663 11.190 8.283 4.373 -0.1968 1.3704 -0.0626 1697TIP3 OH261664 4.160 3.674 11.736 0.1991 -0.2644 0.3401 1697TIP3 H161665 4.108 3.599 11.707 -1.5606 0.4219 1.5473 1697TIP3 H261666 4.170 3.728 11.658 -0.0856 -0.8753 -0.1240 1698TIP3 OH261667 11.537 5.643 0.843 0.2143 -0.4369 0.1831 1698TIP3 H161668 11.449 5.655 0.880 0.2486 -0.9245 0.4291 1698TIP3 H261669 11.527 5.666 0.751 -0.2208 -0.7058 0.1606 1699TIP3 OH261670 10.451 10.752 1.967 -0.6058 0.0132 0.1317 1699TIP3 H161671 10.528 10.760 1.911 -1.5040 -1.0876 -1.3340 1699TIP3 H261672 10.414 10.666 1.944 -2.7928 0.9045 0.0988 1700TIP3 OH261673 2.686 9.052 8.655 0.1648 0.6288 0.6634 1700TIP3 H161674 2.634 9.116 8.606 0.4090 0.0884 -0.3362 1700TIP3 H261675 2.765 9.040 8.602 1.6468 1.9217 2.4792 1701TIP3 OH261676 9.978 1.862 0.583 -0.0961 -0.1969 -0.7012 1701TIP3 H161677 10.004 1.817 0.503 -1.6053 -1.5245 -0.5070 1701TIP3 H261678 9.921 1.800 0.628 1.1253 0.2801 1.6989 1702TIP3 OH261679 9.948 5.721 9.889 0.1466 0.3725 -0.4135 1702TIP3 H161680 9.971 5.628 9.897 0.7334 0.5219 -0.3384 1702TIP3 H261681 9.936 5.751 9.979 0.1716 0.4286 -0.4293 1703TIP3 OH261682 1.471 6.999 0.820 -0.0945 -0.2934 -0.0694 1703TIP3 H161683 1.382 7.023 0.845 0.4629 2.0320 -0.1590 1703TIP3 H261684 1.465 6.973 0.728 -0.2461 3.0482 -1.1163 1704TIP3 OH261685 9.374 6.396 2.546 0.2023 0.1796 0.0038 1704TIP3 H161686 9.414 6.327 2.494 -1.7157 0.7016 -2.3371 1704TIP3 H261687 9.445 6.457 2.565 1.2125 -0.6813 -0.9157 1705TIP3 OH261688 2.124 3.269 0.617 0.4200 0.4202 0.0612 1705TIP3 H161689 2.106 3.336 0.552 0.2459 0.3390 0.0234 1705TIP3 H261690 2.173 3.201 0.570 -0.1189 0.1400 -0.1062 1706TIP3 OH261691 5.691 7.507 1.957 0.4287 0.1493 0.2835 1706TIP3 H161692 5.749 7.573 1.997 1.1890 0.8132 -1.7579 1706TIP3 H261693 5.666 7.450 2.029 2.6589 0.5753 1.4942 1707TIP3 OH261694 11.507 3.506 1.197 0.0811 -0.1602 0.2258 1707TIP3 H161695 11.477 3.588 1.237 0.1377 -0.2539 0.4566 1707TIP3 H261696 11.579 3.477 1.252 0.0592 -0.3689 0.1434 1708TIP3 OH261697 4.573 4.749 10.158 0.3110 -0.2654 -0.0692 1708TIP3 H161698 4.550 4.774 10.248 -0.1082 -0.5757 -0.0868 1708TIP3 H261699 4.489 4.723 10.118 0.2800 1.1204 -0.9547 1709TIP3 OH261700 10.684 9.663 9.961 -0.4022 0.4943 0.0224 1709TIP3 H161701 10.656 9.615 9.882 1.5048 -1.0651 0.2121 1709TIP3 H261702 10.679 9.755 9.936 0.8883 0.0400 -2.2433 1710TIP3 OH261703 1.284 1.668 9.555 -0.2147 -0.1331 -0.2074 1710TIP3 H161704 1.283 1.574 9.535 -1.1883 -0.3618 0.7702 1710TIP3 H261705 1.192 1.690 9.569 0.2199 0.0749 3.2701 1711TIP3 OH261706 0.339 5.759 12.952 -0.3002 0.3082 -0.0126 1711TIP3 H161707 0.346 5.833 12.891 0.1784 -1.4897 -2.3197 1711TIP3 H261708 0.303 5.688 12.898 0.7684 -1.5893 1.6400 1712TIP3 OH261709 8.302 4.171 8.432 0.4335 0.3301 0.2091 1712TIP3 H161710 8.365 4.152 8.362 -0.8615 -2.0386 -0.4233 1712TIP3 H261711 8.248 4.241 8.397 0.8687 0.3445 -0.4634 1713TIP3 OH261712 2.245 8.902 0.047 0.1165 -0.1782 -0.2192 1713TIP3 H161713 2.211 8.833 -0.009 0.5021 -0.9414 0.4626 1713TIP3 H261714 2.301 8.856 0.110 1.3213 0.8876 -0.4749 1714TIP3 OH261715 7.545 10.880 3.298 0.2005 -0.3016 0.8181 1714TIP3 H161716 7.493 10.950 3.337 0.6862 -0.2495 1.3865 1714TIP3 H261717 7.596 10.845 3.371 0.5467 -0.7205 0.3783 1715TIP3 OH261718 11.835 9.644 1.064 -0.7866 0.3266 -0.2160 1715TIP3 H161719 11.840 9.688 0.980 -0.4524 2.2811 0.7665 1715TIP3 H261720 11.742 9.642 1.085 -0.7398 1.5128 0.1748 1716TIP3 OH261721 10.601 10.747 11.526 -0.2839 -0.3127 -0.2906 1716TIP3 H161722 10.507 10.751 11.506 -0.2657 -1.8770 -0.8267 1716TIP3 H261723 10.606 10.690 11.603 0.3459 -1.8353 -1.4128 1717TIP3 OH261724 9.682 7.294 8.133 -0.3337 -0.0971 -0.5435 1717TIP3 H161725 9.741 7.229 8.172 1.7270 0.3153 -2.7536 1717TIP3 H261726 9.720 7.378 8.158 1.0082 0.1806 -3.1363 1718TIP3 OH261727 10.908 6.690 10.616 -0.4515 -0.0603 -0.1730 1718TIP3 H161728 10.860 6.716 10.538 -1.8045 -1.1981 0.2400 1718TIP3 H261729 10.881 6.753 10.683 -0.1291 0.2560 -0.3347 1719TIP3 OH261730 9.954 11.157 8.692 -0.1967 0.5453 -0.3693 1719TIP3 H161731 9.979 11.223 8.627 0.8764 0.6610 0.1445 1719TIP3 H261732 9.859 11.168 8.701 -0.3430 0.6511 -1.7703 1720TIP3 OH261733 9.093 9.387 2.533 0.9551 -0.0860 -0.0689 1720TIP3 H161734 9.165 9.442 2.501 -0.2018 1.0289 -0.8263 1720TIP3 H261735 9.072 9.330 2.459 -1.9179 2.6931 -1.5829 1721TIP3 OH261736 5.297 1.203 3.952 0.1869 0.0145 0.5083 1721TIP3 H161737 5.209 1.215 3.918 0.1482 -0.5598 0.3954 1721TIP3 H261738 5.289 1.134 4.017 0.4087 0.5366 1.1013 1722TIP3 OH261739 2.727 8.146 9.470 -0.6534 -0.5503 0.5829 1722TIP3 H161740 2.782 8.190 9.535 -0.4331 -0.3900 0.2928 1722TIP3 H261741 2.665 8.095 9.521 -0.3835 -0.5459 0.9160 1723TIP3 OH261742 8.121 5.939 11.684 -0.0087 -0.1616 0.8325 1723TIP3 H161743 8.100 6.032 11.696 -1.0938 -0.3414 0.4781 1723TIP3 H261744 8.138 5.930 11.591 -0.9694 -0.4948 0.6712 1724TIP3 OH261745 6.144 0.674 1.769 -0.0055 0.4006 -0.5728 1724TIP3 H161746 6.065 0.727 1.759 0.4877 1.0525 -1.1780 1724TIP3 H261747 6.156 0.632 1.684 -0.5622 -0.9551 -0.0052 1725TIP3 OH261748 10.719 8.922 9.785 -0.7680 -0.2657 0.5476 1725TIP3 H161749 10.754 9.009 9.766 -0.7124 0.0278 1.8995 1725TIP3 H261750 10.742 8.906 9.876 0.0984 -2.1379 0.0496 1726TIP3 OH261751 1.232 3.887 12.972 0.1429 -0.0407 -0.1061 1726TIP3 H161752 1.283 3.859 13.048 1.7663 0.1534 -1.0889 1726TIP3 H261753 1.146 3.908 13.008 0.7966 -0.1832 1.6422 1727TIP3 OH261754 4.601 1.644 2.775 -0.0366 -0.8162 -0.2775 1727TIP3 H161755 4.517 1.599 2.778 -0.5148 0.0926 0.0672 1727TIP3 H261756 4.581 1.736 2.791 1.0538 -0.6317 0.1698 1728TIP3 OH261757 0.237 11.117 1.114 0.7895 -0.1082 -0.5692 1728TIP3 H161758 0.328 11.107 1.140 0.6141 -0.9217 -0.2475 1728TIP3 H261759 0.188 11.061 1.174 0.2687 -1.1595 -1.9203 1729TIP3 OH261760 4.940 5.553 10.859 -0.4220 -0.1887 -0.5228 1729TIP3 H161761 4.870 5.553 10.794 -1.5750 -1.8501 0.6214 1729TIP3 H261762 4.904 5.601 10.933 -0.8811 -2.1174 0.5506 1730TIP3 OH261763 5.353 6.925 3.359 -0.1081 -0.1966 -0.8963 1730TIP3 H161764 5.323 6.932 3.449 3.0663 1.8679 0.1698 1730TIP3 H261765 5.359 6.831 3.343 -1.3853 -0.6020 0.7803 1731TIP3 OH261766 10.004 4.426 0.997 -0.0217 -0.4749 0.2642 1731TIP3 H161767 10.005 4.483 1.074 2.3755 1.7040 -1.2061 1731TIP3 H261768 9.972 4.482 0.926 -0.7695 -1.9850 -0.6378 1732TIP3 OH261769 2.387 4.783 12.492 -0.4474 -0.0702 -0.7015 1732TIP3 H161770 2.433 4.837 12.428 0.7437 1.2708 1.1986 1732TIP3 H261771 2.313 4.746 12.443 -0.3020 1.8588 -2.5266 1733TIP3 OH261772 2.286 2.167 9.244 0.3264 0.3011 -0.5389 1733TIP3 H161773 2.254 2.255 9.228 1.0261 0.9620 1.3595 1733TIP3 H261774 2.373 2.164 9.203 -0.0384 0.2174 -1.3051 1734TIP3 OH261775 0.193 3.468 12.800 -0.4538 0.2107 0.2749 1734TIP3 H161776 0.274 3.497 12.758 -1.3560 0.8347 -1.1115 1734TIP3 H261777 0.212 3.470 12.894 1.3856 -0.4833 -0.0486 1735TIP3 OH261778 11.562 6.589 12.705 0.1119 0.3455 0.0606 1735TIP3 H161779 11.521 6.673 12.687 0.9293 0.5734 -0.8382 1735TIP3 H261780 11.492 6.525 12.695 -0.8812 0.9862 2.1659 1736TIP3 OH261781 6.719 7.872 3.567 0.3202 0.0316 0.1804 1736TIP3 H161782 6.626 7.877 3.588 0.4187 1.8120 0.3327 1736TIP3 H261783 6.750 7.792 3.611 -1.4633 -1.5808 -1.3364 1737TIP3 OH261784 9.360 5.698 13.081 -0.0515 -0.2285 -0.1291 1737TIP3 H161785 9.381 5.718 12.989 1.9456 -2.4901 -0.2451 1737TIP3 H261786 9.299 5.625 13.076 1.2333 -1.3636 0.3116 1738TIP3 OH261787 5.892 2.122 2.084 0.3542 -0.0650 -1.1846 1738TIP3 H161788 5.913 2.169 2.003 -1.4570 1.1286 -1.0283 1738TIP3 H261789 5.925 2.178 2.154 0.1590 -0.1060 -1.0568 1739TIP3 OH261790 3.601 0.326 12.081 -0.0703 0.8220 0.0604 1739TIP3 H161791 3.675 0.302 12.026 -0.1962 0.7921 -0.0971 1739TIP3 H261792 3.529 0.272 12.049 0.6177 -1.7281 2.3578 1740TIP3 OH261793 5.540 8.663 10.706 0.0453 0.3174 -0.0876 1740TIP3 H161794 5.609 8.685 10.643 0.4801 0.7810 0.5468 1740TIP3 H261795 5.474 8.731 10.694 -0.7815 -0.6387 -1.3568 1741TIP3 OH261796 2.276 3.523 1.130 -0.4726 0.1782 -0.1427 1741TIP3 H161797 2.358 3.547 1.172 -0.2156 0.1524 -0.6268 1741TIP3 H261798 2.285 3.430 1.110 -1.1793 -0.1761 1.0695 1742TIP3 OH261799 8.782 5.283 9.004 -0.0178 -0.4600 0.2197 1742TIP3 H161800 8.807 5.226 8.931 0.1453 -1.2804 0.8947 1742TIP3 H261801 8.862 5.295 9.054 -0.3941 -0.9912 0.9784 1743TIP3 OH261802 3.809 7.927 12.135 -0.2374 0.0915 -0.3335 1743TIP3 H161803 3.898 7.960 12.126 0.1818 -1.1081 -0.8195 1743TIP3 H261804 3.764 7.993 12.187 1.4445 -0.1678 1.5540 1744TIP3 OH261805 5.116 9.629 2.827 0.0306 0.0601 -0.2076 1744TIP3 H161806 5.196 9.577 2.831 1.0536 1.2875 -2.5792 1744TIP3 H261807 5.048 9.572 2.864 2.2954 -0.0802 4.4749 1745TIP3 OH261808 10.431 9.640 10.322 0.3086 0.5115 0.5872 1745TIP3 H161809 10.484 9.560 10.324 0.4343 0.5395 -0.7103 1745TIP3 H261810 10.355 9.616 10.269 0.5067 1.3315 -0.0869 1746TIP3 OH261811 0.712 10.336 1.101 0.1512 -0.1386 0.5495 1746TIP3 H161812 0.622 10.340 1.071 0.3593 -0.7000 -0.1962 1746TIP3 H261813 0.707 10.350 1.195 -1.1624 -4.0263 1.2400 1747TIP3 OH261814 8.257 2.972 1.539 -0.0864 -0.6073 -0.2647 1747TIP3 H161815 8.167 2.958 1.567 0.6922 0.1014 2.9029 1747TIP3 H261816 8.277 3.062 1.564 0.9876 -0.0703 -2.6587 1748TIP3 OH261817 1.328 11.190 11.478 0.5218 0.5259 -0.6911 1748TIP3 H161818 1.293 11.278 11.488 -0.6981 0.1684 -1.4903 1748TIP3 H261819 1.418 11.195 11.510 0.1005 1.7768 0.3784 1749TIP3 OH261820 0.549 4.489 0.413 0.6491 0.0574 0.0612 1749TIP3 H161821 0.507 4.519 0.493 0.6909 -0.7635 0.3987 1749TIP3 H261822 0.479 4.444 0.364 0.4392 1.1881 -0.7133 1750TIP3 OH261823 8.783 1.807 4.497 -0.5839 0.1178 -0.7680 1750TIP3 H161824 8.850 1.873 4.481 0.1889 -0.5887 -0.5350 1750TIP3 H261825 8.830 1.724 4.489 -1.2157 -0.3658 0.3771 1751TIP3 OH261826 1.983 3.290 11.110 -0.6758 0.6435 -0.7579 1751TIP3 H161827 1.995 3.197 11.091 1.1384 0.9711 -1.3615 1751TIP3 H261828 2.011 3.335 11.030 -3.0676 1.6938 -1.1072 1752TIP3 OH261829 7.017 3.940 4.068 -0.4819 -0.0506 0.0398 1752TIP3 H161830 7.034 3.870 4.005 -1.3713 -0.1755 -0.0736 1752TIP3 H261831 6.929 3.921 4.102 0.0619 -0.1059 1.4810 1753TIP3 OH261832 8.179 5.852 11.160 -0.1744 0.2271 -0.0845 1753TIP3 H161833 8.138 5.768 11.181 -0.4619 0.6679 1.2608 1753TIP3 H261834 8.248 5.830 11.098 -1.4980 -0.7281 -1.2949 1754TIP3 OH261835 6.804 3.151 0.362 -0.0174 -0.4976 -0.4780 1754TIP3 H161836 6.736 3.211 0.332 0.0263 0.5082 1.2986 1754TIP3 H261837 6.877 3.165 0.302 -0.2624 0.7348 -0.5128 1755TIP3 OH261838 8.742 2.639 2.206 0.6308 -0.1803 0.2857 1755TIP3 H161839 8.707 2.554 2.232 0.2295 -0.3629 -0.7882 1755TIP3 H261840 8.792 2.620 2.126 1.2594 0.4559 0.5178 1756TIP3 OH261841 6.980 8.537 -0.026 -0.1447 -0.3124 0.0103 1756TIP3 H161842 7.026 8.620 -0.012 -0.2082 -0.4209 0.8929 1756TIP3 H261843 7.003 8.483 0.050 0.5749 -1.4274 -0.9496 1757TIP3 OH261844 2.635 1.439 4.827 0.3843 -0.5163 -0.2086 1757TIP3 H161845 2.698 1.369 4.814 -0.2578 -1.0837 -0.3122 1757TIP3 H261846 2.682 1.505 4.878 0.5390 -1.7090 1.2473 1758TIP3 OH261847 11.281 1.301 9.216 -0.0481 -0.3997 -0.4113 1758TIP3 H161848 11.191 1.298 9.185 0.1555 1.5695 -1.3671 1758TIP3 H261849 11.331 1.250 9.151 -0.6486 -3.2907 1.2168 1759TIP3 OH261850 11.069 8.088 13.082 -0.1147 -0.1289 -0.1850 1759TIP3 H161851 11.042 8.076 12.991 -1.1415 -3.1129 0.4127 1759TIP3 H261852 11.020 8.022 13.131 2.5002 -0.5435 2.1385 1760TIP3 OH261853 6.345 7.183 4.527 -0.4364 0.2155 0.5082 1760TIP3 H161854 6.409 7.249 4.554 -0.8301 -0.9870 5.4379 1760TIP3 H261855 6.306 7.153 4.610 -1.3566 -5.0898 -1.4509 1761TIP3 OH261856 10.141 4.510 -0.023 0.2455 -0.4645 -0.9416 1761TIP3 H161857 10.095 4.500 0.061 -0.3385 -2.9136 -1.4813 1761TIP3 H261858 10.197 4.586 -0.010 -2.3115 1.3346 0.4912 1762TIP3 OH261859 0.524 1.849 11.386 0.2441 -0.1247 -0.1069 1762TIP3 H161860 0.448 1.865 11.331 -0.1770 -0.7642 0.2753 1762TIP3 H261861 0.530 1.927 11.442 -1.1017 -0.7352 0.9568 1763TIP3 OH261862 9.686 6.448 2.618 -0.0455 0.6372 0.0899 1763TIP3 H161863 9.779 6.429 2.621 -0.1311 -0.6159 -2.5684 1763TIP3 H261864 9.678 6.519 2.554 -0.8350 1.4899 1.1049 1764TIP3 OH261865 3.637 8.207 11.932 0.0072 -0.0701 -0.6636 1764TIP3 H161866 3.554 8.224 11.976 -0.3114 -1.1647 -0.8177 1764TIP3 H261867 3.622 8.237 11.842 -0.0564 0.1846 -0.5691 1765TIP3 OH261868 3.313 7.755 4.426 -0.2945 0.5983 -0.5958 1765TIP3 H161869 3.330 7.771 4.334 -1.1365 0.7215 -0.7412 1765TIP3 H261870 3.246 7.686 4.426 0.7875 -0.4976 -0.0430 1766TIP3 OH261871 6.845 3.460 0.409 0.1106 -0.3756 -0.1255 1766TIP3 H161872 6.790 3.431 0.336 0.4189 0.5101 -0.7282 1766TIP3 H261873 6.784 3.495 0.474 -0.0272 2.1972 -1.4999 1767TIP3 OH261874 1.134 0.134 4.286 -0.3829 0.4263 0.1657 1767TIP3 H161875 1.167 0.047 4.265 1.0143 0.3460 2.4080 1767TIP3 H261876 1.213 0.187 4.299 -1.2090 1.7309 0.0120 1768TIP3 OH261877 6.334 6.737 9.296 0.1440 -0.5145 -0.4366 1768TIP3 H161878 6.382 6.818 9.317 -1.6011 0.6286 -0.6754 1768TIP3 H261879 6.274 6.763 9.226 -1.4110 -1.6840 0.4190 1769TIP3 OH261880 3.537 1.357 10.309 0.4880 -0.5914 0.1998 1769TIP3 H161881 3.520 1.418 10.381 -0.7457 -0.6543 -0.0220 1769TIP3 H261882 3.633 1.349 10.307 0.7584 2.0196 -0.3563 1770TIP3 OH261883 1.158 2.341 8.703 -0.4102 -0.1606 -0.4337 1770TIP3 H161884 1.119 2.381 8.626 1.3496 1.2080 -0.6801 1770TIP3 H261885 1.120 2.253 8.706 -0.6122 -0.2172 -2.7817 1771TIP3 OH261886 1.582 11.552 10.261 0.4768 -0.1993 -0.0181 1771TIP3 H161887 1.659 11.571 10.208 0.0353 1.2236 -0.2057 1771TIP3 H261888 1.524 11.627 10.247 0.1833 0.0490 2.1689 1772TIP3 OH261889 4.188 5.642 11.659 0.4142 0.3069 0.4647 1772TIP3 H161890 4.159 5.631 11.569 0.0422 -0.1045 0.6361 1772TIP3 H261891 4.150 5.725 11.687 2.2205 1.5130 -0.4241 1773TIP3 OH261892 5.651 3.675 0.317 -0.4806 -0.6556 -0.4355 1773TIP3 H161893 5.668 3.590 0.358 -1.4267 -1.6306 -1.9856 1773TIP3 H261894 5.738 3.714 0.306 -0.0875 -1.1341 0.8301 1774TIP3 OH261895 1.553 3.828 0.231 -0.3244 -0.0152 -0.5890 1774TIP3 H161896 1.513 3.842 0.317 2.5179 0.1673 0.8361 1774TIP3 H261897 1.569 3.916 0.197 -0.9173 -0.0840 -1.0632 1775TIP3 OH261898 3.021 0.389 10.097 0.0166 -0.0769 -0.0584 1775TIP3 H161899 2.929 0.414 10.111 -0.0845 -0.3534 -0.2280 1775TIP3 H261900 3.045 0.429 10.014 -0.0917 -0.3921 -0.2430 1776TIP3 OH261901 8.790 5.836 2.814 -0.6174 0.1537 0.3926 1776TIP3 H161902 8.813 5.919 2.772 0.6609 -0.8061 -0.8939 1776TIP3 H261903 8.777 5.775 2.742 -3.1610 -0.4182 1.2563 1777TIP3 OH261904 8.349 1.276 12.213 0.3541 -0.1867 0.1732 1777TIP3 H161905 8.329 1.195 12.166 1.6822 0.2591 -1.2218 1777TIP3 H261906 8.346 1.251 12.306 -0.6874 -1.4760 -0.1759 1778TIP3 OH261907 1.988 8.523 9.121 -0.1879 0.4778 0.0916 1778TIP3 H161908 1.992 8.533 9.216 0.1265 -2.7957 0.5560 1778TIP3 H261909 2.077 8.499 9.095 -0.2506 1.4119 -1.0593 1779TIP3 OH261910 2.102 8.304 2.034 0.6383 0.0918 -0.3272 1779TIP3 H161911 2.059 8.364 1.973 1.5742 1.1043 -0.0297 1779TIP3 H261912 2.032 8.245 2.062 0.0924 -0.1808 -2.0780 1780TIP3 OH261913 3.980 1.157 10.878 -0.0341 0.5199 0.3078 1780TIP3 H161914 3.941 1.237 10.913 -2.1256 0.2823 -1.2457 1780TIP3 H261915 3.905 1.104 10.851 1.3505 -0.4270 -1.9566 1781TIP3 OH261916 3.106 7.199 0.898 0.1254 0.0880 0.1216 1781TIP3 H161917 3.072 7.133 0.959 -1.2932 1.5093 0.9620 1781TIP3 H261918 3.197 7.173 0.883 -0.2743 -1.8149 0.7159 1782TIP3 OH261919 11.670 0.378 8.155 0.4958 0.4016 0.1126 1782TIP3 H161920 11.691 0.471 8.165 0.7836 0.3605 -0.0935 1782TIP3 H261921 11.618 0.374 8.074 -0.9295 0.5955 0.9855 1783TIP3 OH261922 7.009 10.055 11.758 0.0326 0.4198 -0.6041 1783TIP3 H161923 7.098 10.067 11.725 1.2159 2.2315 2.7357 1783TIP3 H261924 6.960 10.129 11.722 0.0848 -0.0954 -1.7625 1784TIP3 OH261925 5.076 10.695 9.628 0.0117 -0.2469 0.0228 1784TIP3 H161926 5.001 10.713 9.685 1.0585 -3.1945 2.5858 1784TIP3 H261927 5.134 10.769 9.641 -1.1306 0.6307 0.3276 1785TIP3 OH261928 7.246 9.000 3.102 -0.3457 0.6840 0.4303 1785TIP3 H161929 7.219 8.982 3.012 -2.0531 0.0121 1.0536 1785TIP3 H261930 7.285 9.088 3.097 1.5955 -0.1892 -1.3266 1786TIP3 OH261931 11.753 7.882 1.827 0.5373 -0.0269 -0.6644 1786TIP3 H161932 11.826 7.944 1.826 0.0742 0.5726 0.8016 1786TIP3 H261933 11.698 7.908 1.753 1.2892 0.1280 -1.1813 1787TIP3 OH261934 8.064 9.401 12.730 0.7917 -0.0477 -0.3158 1787TIP3 H161935 8.115 9.418 12.810 3.4629 -2.4052 -1.3415 1787TIP3 H261936 8.094 9.467 12.668 0.2663 0.4738 -0.0275 1788TIP3 OH261937 9.421 3.349 2.274 -0.7521 0.1184 -0.7324 1788TIP3 H161938 9.382 3.410 2.337 -2.4721 -0.9373 -0.7092 1788TIP3 H261939 9.384 3.264 2.298 -0.5880 -0.4739 -2.4941 1789TIP3 OH261940 4.697 6.404 9.792 0.2391 0.2687 0.2231 1789TIP3 H161941 4.781 6.419 9.836 1.4991 -0.8544 -1.6514 1789TIP3 H261942 4.696 6.468 9.720 -1.1950 1.2146 1.0317 1790TIP3 OH261943 10.761 2.541 0.135 -0.2594 -0.2599 0.3742 1790TIP3 H161944 10.674 2.505 0.118 -0.3862 -0.1128 0.7120 1790TIP3 H261945 10.799 2.553 0.048 -1.1494 1.0880 0.1455 1791TIP3 OH261946 1.989 0.874 2.835 -0.3277 -0.1746 0.2517 1791TIP3 H161947 2.030 0.895 2.751 0.8335 -1.1369 0.5420 1791TIP3 H261948 2.059 0.884 2.900 -1.2243 0.6255 1.1309 1792TIP3 OH261949 5.241 0.071 10.114 0.2428 -0.6152 0.2013 1792TIP3 H161950 5.307 0.071 10.045 0.3704 -0.2966 0.3234 1792TIP3 H261951 5.218 -0.022 10.125 1.0695 -0.7910 0.5304 1793TIP3 OH261952 8.113 0.828 2.755 0.1726 0.1623 0.1219 1793TIP3 H161953 8.140 0.911 2.793 -0.7331 0.3689 0.3399 1793TIP3 H261954 8.074 0.852 2.671 -0.6101 0.0215 0.4404 1794TIP3 OH261955 0.587 10.744 1.426 0.3779 1.0706 0.3556 1794TIP3 H161956 0.493 10.731 1.414 0.5260 0.4099 -0.1759 1794TIP3 H261957 0.599 10.751 1.520 -0.0190 -0.3939 0.5354 1795TIP3 OH261958 9.750 6.450 3.192 0.2023 -0.2896 0.0876 1795TIP3 H161959 9.766 6.541 3.217 0.3371 -0.0790 -0.7148 1795TIP3 H261960 9.672 6.454 3.137 -0.7361 -0.8814 1.3326 1796TIP3 OH261961 0.764 11.702 1.514 -0.2184 0.3431 0.1736 1796TIP3 H161962 0.750 11.609 1.532 -1.3141 0.3261 -0.6700 1796TIP3 H261963 0.835 11.727 1.572 -0.0298 -0.9821 0.5427 1797TIP3 OH261964 10.655 6.653 9.870 -0.5613 0.4586 -0.2592 1797TIP3 H161965 10.604 6.607 9.937 -0.0115 0.7631 0.3784 1797TIP3 H261966 10.735 6.600 9.860 -0.0069 1.1629 0.3480 1798TIP3 OH261967 5.522 10.897 3.540 0.3631 -0.6936 -0.4631 1798TIP3 H161968 5.543 10.871 3.450 1.6662 0.9257 -0.6595 1798TIP3 H261969 5.590 10.960 3.564 0.8245 -2.0393 2.1367 1799TIP3 OH261970 1.990 1.723 9.265 0.2617 -0.5615 0.4690 1799TIP3 H161971 1.911 1.763 9.301 0.0984 -1.0918 0.7198 1799TIP3 H261972 2.042 1.796 9.234 -1.3833 -0.2756 -1.9503 1800TIP3 OH261973 5.883 8.295 12.922 0.1650 -0.3437 -0.2524 1800TIP3 H161974 5.797 8.259 12.902 -0.2738 -0.1493 1.1839 1800TIP3 H261975 5.941 8.219 12.928 1.0376 -0.3598 -4.8749 1801TIP3 OH261976 0.812 10.810 8.293 -0.2307 0.4778 0.9874 1801TIP3 H161977 0.722 10.780 8.282 -0.4503 1.7467 -1.2119 1801TIP3 H261978 0.865 10.730 8.289 -0.9853 0.0218 -2.1191 1802TIP3 OH261979 9.111 3.320 10.284 -0.1322 -0.0330 -0.1177 1802TIP3 H161980 9.042 3.346 10.345 -3.0504 1.7667 -3.7694 1802TIP3 H261981 9.076 3.243 10.239 1.9598 -1.3499 0.3811 1803TIP3 OH261982 5.641 2.222 13.140 -0.4862 -0.0779 0.5097 1803TIP3 H161983 5.580 2.293 13.122 -0.6209 -0.1351 0.7441 1803TIP3 H261984 5.727 2.258 13.117 -0.7570 -0.5348 -1.4369 1804TIP3 OH261985 11.789 7.962 2.365 -0.6369 -0.2103 0.1284 1804TIP3 H161986 11.814 7.896 2.429 -2.0876 -0.9725 -0.0519 1804TIP3 H261987 11.761 7.912 2.288 -3.1625 0.4695 0.4913 1805TIP3 OH261988 0.982 10.536 3.252 0.2536 -0.1589 -0.2295 1805TIP3 H161989 0.886 10.537 3.247 0.2140 -2.1837 -0.8972 1805TIP3 H261990 1.001 10.486 3.331 0.8131 1.4022 0.6736 1806TIP3 OH261991 9.188 2.717 10.358 -0.4138 -0.1218 -0.4077 1806TIP3 H161992 9.137 2.635 10.356 -1.1557 0.3474 -1.3534 1806TIP3 H261993 9.142 2.771 10.423 0.5633 -0.7346 0.8416 1807TIP3 OH261994 7.984 0.645 2.416 0.4285 -0.1076 0.2745 1807TIP3 H161995 8.032 0.725 2.439 2.8954 -1.2891 -0.4019 1807TIP3 H261996 7.907 0.647 2.472 0.3872 2.7290 0.2692 1808TIP3 OH261997 5.841 0.535 2.327 0.2128 0.2317 0.4482 1808TIP3 H161998 5.812 0.520 2.237 0.5832 -0.4421 0.4407 1808TIP3 H261999 5.934 0.511 2.326 0.9402 2.6853 0.3734 1809TIP3 OH262000 10.639 10.154 1.146 0.4048 -0.0951 -0.2573 1809TIP3 H162001 10.692 10.217 1.194 -1.0290 1.4457 -0.5860 1809TIP3 H262002 10.585 10.112 1.212 0.2453 0.1751 -0.2149 1810TIP3 OH262003 3.635 4.244 12.464 -0.3779 0.2878 -0.2923 1810TIP3 H162004 3.723 4.284 12.464 -1.1275 2.1923 -2.6194 1810TIP3 H262005 3.625 4.209 12.552 2.8103 -0.2379 -0.0191 1811TIP3 OH262006 1.099 9.624 12.950 -0.5446 -0.0788 0.5601 1811TIP3 H162007 1.020 9.596 12.906 -1.6214 3.8242 -0.3731 1811TIP3 H262008 1.170 9.604 12.889 -1.0340 -1.5423 0.4396 1812TIP3 OH262009 9.556 4.993 0.532 -0.4727 0.5704 -0.4856 1812TIP3 H162010 9.536 5.033 0.617 1.4168 0.3092 0.1262 1812TIP3 H262011 9.609 5.058 0.486 4.3736 -1.5976 1.2915 1813TIP3 OH262012 5.961 4.842 1.170 -0.3180 -0.3996 0.5648 1813TIP3 H162013 5.931 4.766 1.220 -0.8592 -1.7898 -1.6779 1813TIP3 H262014 5.916 4.833 1.085 0.1252 2.0856 -0.0160 1814TIP3 OH262015 8.572 0.411 0.216 0.2939 0.3012 -0.0662 1814TIP3 H162016 8.625 0.342 0.254 -0.5802 -0.6923 -0.6124 1814TIP3 H262017 8.636 0.473 0.179 1.0862 0.0490 0.8455 1815TIP3 OH262018 5.035 6.766 9.758 -0.2857 -0.2670 -0.2053 1815TIP3 H162019 4.982 6.745 9.681 -2.1145 0.8266 0.6859 1815TIP3 H262020 5.069 6.854 9.740 0.1484 -0.4301 -0.1954 1816TIP3 OH262021 4.749 2.422 2.682 0.4272 0.0241 -0.1267 1816TIP3 H162022 4.674 2.397 2.628 0.2342 0.2709 0.0231 1816TIP3 H262023 4.713 2.485 2.745 0.5918 -0.4684 0.4688 1817TIP3 OH262024 2.121 0.397 4.375 -0.3495 0.0732 0.1898 1817TIP3 H162025 2.139 0.415 4.467 1.0985 -1.6544 0.3139 1817TIP3 H262026 2.075 0.474 4.343 -0.7348 0.7734 2.3114 1818TIP3 OH262027 4.019 2.767 11.204 0.1413 0.8101 -0.3229 1818TIP3 H162028 4.012 2.687 11.151 -0.5652 0.9920 -0.5116 1818TIP3 H262029 4.069 2.741 11.281 0.5643 0.3681 -0.7386 1819TIP3 OH262030 5.464 5.129 3.986 0.8975 0.4172 -0.2892 1819TIP3 H162031 5.490 5.095 3.901 -0.2833 -1.1588 -0.0783 1819TIP3 H262032 5.533 5.100 4.046 1.1598 0.5526 -0.5268 1820TIP3 OH262033 2.157 11.575 9.441 0.6199 1.0346 -0.0723 1820TIP3 H162034 2.121 11.552 9.355 2.0808 1.3131 -0.7866 1820TIP3 H262035 2.177 11.490 9.482 0.1612 0.9106 -0.0924 1821TIP3 OH262036 6.310 4.162 10.156 0.1078 0.3270 -0.1279 1821TIP3 H162037 6.344 4.167 10.066 2.1963 1.6869 0.6833 1821TIP3 H262038 6.253 4.238 10.164 -2.0155 -1.0724 -0.9703 1822TIP3 OH262039 10.993 7.118 4.074 0.6405 0.5557 -0.0663 1822TIP3 H162040 10.952 7.054 4.017 0.4934 0.4849 0.1177 1822TIP3 H262041 11.027 7.067 4.148 -0.9571 0.8642 0.9288 1823TIP3 OH262042 10.846 8.814 10.519 -0.4154 0.3801 -0.2586 1823TIP3 H162043 10.885 8.887 10.470 -1.2995 1.0324 -0.0392 1823TIP3 H262044 10.788 8.772 10.456 0.0410 -0.0952 -0.3629 1824TIP3 OH262045 2.756 7.759 0.635 -0.3684 0.2513 -0.1199 1824TIP3 H162046 2.790 7.692 0.694 0.5656 0.2311 -0.6587 1824TIP3 H262047 2.780 7.728 0.547 -0.4803 0.9847 -0.4138 1825TIP3 OH262048 9.180 10.282 2.111 -0.2296 0.9961 -0.4634 1825TIP3 H162049 9.170 10.191 2.138 -2.8622 1.1603 -0.6217 1825TIP3 H262050 9.236 10.279 2.033 1.2738 -0.2337 0.6038 1826TIP3 OH262051 0.640 8.333 12.533 0.3762 0.5814 -0.3443 1826TIP3 H162052 0.564 8.392 12.526 -0.3530 -0.0064 1.8247 1826TIP3 H262053 0.603 8.245 12.530 1.2584 0.2286 -1.6132 1827TIP3 OH262054 0.484 7.848 12.327 -0.2644 0.5364 0.4419 1827TIP3 H162055 0.407 7.883 12.372 -0.5805 -1.4108 1.5321 1827TIP3 H262056 0.478 7.753 12.339 0.4028 0.0068 -2.5636 1828TIP3 OH262057 1.006 6.846 3.292 -0.1010 0.0604 -0.5541 1828TIP3 H162058 1.067 6.848 3.219 0.7251 -2.9156 -0.0623 1828TIP3 H262059 0.941 6.780 3.269 -0.3194 -0.3184 0.9893 1829TIP3 OH262060 3.385 6.526 0.304 0.2040 0.0854 -0.2724 1829TIP3 H162061 3.347 6.574 0.230 -0.5573 0.1626 0.1666 1829TIP3 H262062 3.464 6.485 0.267 -1.6074 -2.1909 -1.8828 1830TIP3 OH262063 11.610 4.609 12.532 0.9526 0.2946 -0.1355 1830TIP3 H162064 11.609 4.635 12.624 0.1741 -0.1593 -0.0070 1830TIP3 H262065 11.612 4.514 12.534 -1.5228 0.1744 -0.5431 1831TIP3 OH262066 2.381 1.211 2.988 -0.1258 -0.5275 0.0070 1831TIP3 H162067 2.443 1.168 2.929 -0.1731 -1.2291 0.4586 1831TIP3 H262068 2.429 1.286 3.022 1.3434 -2.2639 2.0692 1832TIP3 OH262069 5.320 2.105 9.331 0.0252 0.0754 -0.0011 1832TIP3 H162070 5.395 2.061 9.291 1.7448 2.5455 0.2605 1832TIP3 H262071 5.248 2.091 9.269 0.1741 -3.6062 0.4418 1833TIP3 OH262072 3.710 8.470 10.867 0.3182 -0.7457 -0.7837 1833TIP3 H162073 3.769 8.542 10.889 -0.2675 -0.5054 0.0461 1833TIP3 H262074 3.705 8.417 10.946 -1.6658 0.0184 -0.3286 1834TIP3 OH262075 4.369 1.786 9.616 0.1458 0.1615 -0.4005 1834TIP3 H162076 4.464 1.789 9.617 0.2154 0.1455 -2.6573 1834TIP3 H262077 4.343 1.822 9.701 2.1688 -3.3632 1.9276 1835TIP3 OH262078 6.312 1.865 3.747 -0.2025 -0.0230 0.0754 1835TIP3 H162079 6.398 1.827 3.765 -0.6107 -1.9826 -1.7166 1835TIP3 H262080 6.269 1.869 3.832 1.6247 1.0596 1.0235 1836TIP3 OH262081 1.446 5.624 4.190 -0.7043 -0.0290 -0.2643 1836TIP3 H162082 1.464 5.688 4.259 -0.8890 1.7671 -1.8137 1836TIP3 H262083 1.479 5.665 4.110 -0.1470 -2.2095 -1.2280 1837TIP3 OH262084 5.676 1.097 2.142 -0.3068 0.3251 0.4806 1837TIP3 H162085 5.676 1.192 2.142 0.0976 0.3288 0.5488 1837TIP3 H262086 5.717 1.073 2.059 -2.8850 0.1764 -0.8464 1838TIP3 OH262087 5.765 5.310 13.166 -0.0800 0.0069 -0.3089 1838TIP3 H162088 5.771 5.370 13.092 -1.5769 0.1836 -0.3187 1838TIP3 H262089 5.719 5.234 13.131 -0.4085 -0.0923 0.3359 1839TIP3 OH262090 6.852 11.134 4.067 -0.3680 -0.2501 -0.1284 1839TIP3 H162091 6.814 11.049 4.090 -1.1857 0.4455 1.2360 1839TIP3 H262092 6.931 11.140 4.120 -1.5151 0.7657 1.5490 1840TIP3 OH262093 4.636 9.167 1.737 0.3331 0.0031 0.4709 1840TIP3 H162094 4.599 9.180 1.650 -0.4801 -2.6441 0.3352 1840TIP3 H262095 4.708 9.106 1.724 0.6425 0.1001 1.5919 1841TIP3 OH262096 2.485 10.726 10.237 0.4800 0.6532 0.4966 1841TIP3 H162097 2.459 10.818 10.235 -3.0346 -0.1757 1.1595 1841TIP3 H262098 2.419 10.683 10.292 3.8019 -1.8136 3.0084 1842TIP3 OH262099 5.342 1.523 9.783 0.3015 0.6902 0.4080 1842TIP3 H162100 5.266 1.465 9.769 1.2629 -0.6732 0.6093 1842TIP3 H262101 5.376 1.538 9.695 1.6084 -1.2879 0.5123 1843TIP3 OH262102 10.662 7.321 12.202 0.3818 -0.2364 0.1751 1843TIP3 H162103 10.583 7.289 12.159 0.0400 -1.6437 1.7159 1843TIP3 H262104 10.663 7.415 12.184 -0.5672 -0.5024 -1.4988 1844TIP3 OH262105 3.262 6.051 0.756 0.0697 0.6104 0.2461 1844TIP3 H162106 3.168 6.070 0.749 0.2629 1.3915 -0.3755 1844TIP3 H262107 3.299 6.128 0.798 0.1552 -0.5657 2.4463 1845TIP3 OH262108 0.792 2.759 12.635 -0.4126 0.6035 -0.0870 1845TIP3 H162109 0.785 2.722 12.548 0.2453 0.5607 -0.1292 1845TIP3 H262110 0.794 2.684 12.694 0.3700 0.5794 -0.1321 1846TIP3 OH262111 9.250 7.234 11.714 0.0196 -0.5092 -0.0041 1846TIP3 H162112 9.321 7.293 11.740 -1.1221 1.1638 -0.5274 1846TIP3 H262113 9.192 7.231 11.789 0.0591 -0.9740 0.0116 1847TIP3 OH262114 1.590 6.766 11.284 -0.5673 0.0373 0.2883 1847TIP3 H162115 1.532 6.835 11.314 -0.9562 -0.2263 0.1490 1847TIP3 H262116 1.654 6.756 11.355 -0.3041 0.7675 0.1614 1848TIP3 OH262117 5.438 8.254 0.088 0.0305 0.3405 0.0225 1848TIP3 H162118 5.525 8.294 0.084 -0.1064 0.6469 0.0311 1848TIP3 H262119 5.452 8.162 0.065 0.3915 0.3352 0.2551 1849TIP3 OH262120 6.132 5.080 12.166 0.2575 -0.6405 0.1087 1849TIP3 H162121 6.183 5.032 12.100 0.4274 0.8987 -0.9208 1849TIP3 H262122 6.184 5.073 12.246 2.3872 1.2454 -1.0030 1850TIP3 OH262123 8.884 2.769 2.469 0.1071 -0.2214 0.7431 1850TIP3 H162124 8.890 2.864 2.481 -1.1559 -0.1397 0.9165 1850TIP3 H262125 8.913 2.754 2.379 0.6165 0.2835 0.8145 1851TIP3 OH262126 7.915 0.451 8.975 0.6727 -0.3029 0.6157 1851TIP3 H162127 7.898 0.475 8.883 -2.4691 -3.5548 0.1263 1851TIP3 H262128 7.859 0.510 9.025 0.8364 0.1256 0.3070 1852TIP3 OH262129 9.646 1.942 9.115 0.2507 -0.2154 0.2305 1852TIP3 H162130 9.599 1.890 9.180 -1.7593 0.7442 -0.3831 1852TIP3 H262131 9.669 1.879 9.047 -1.1078 -0.5468 0.0489 1853TIP3 OH262132 10.509 0.870 2.546 -0.1438 0.3769 -0.2684 1853TIP3 H162133 10.453 0.877 2.469 -0.6515 0.0585 0.0721 1853TIP3 H262134 10.455 0.827 2.612 0.3495 0.4783 0.2087 1854TIP3 OH262135 3.324 10.421 9.605 0.5209 -0.4651 -0.2001 1854TIP3 H162136 3.338 10.334 9.567 1.2690 -0.6973 0.5775 1854TIP3 H262137 3.287 10.403 9.692 -0.2843 0.0298 -0.4338 1855TIP3 OH262138 4.219 5.870 2.294 0.1340 0.6136 0.1230 1855TIP3 H162139 4.278 5.796 2.308 -0.0408 0.3616 -0.4384 1855TIP3 H262140 4.177 5.852 2.210 1.0476 1.9849 -0.6806 1856TIP3 OH262141 1.194 11.354 10.188 -0.0136 0.6440 0.2796 1856TIP3 H162142 1.196 11.447 10.211 -0.0431 0.6304 0.3355 1856TIP3 H262143 1.162 11.353 10.098 -0.1741 0.6761 0.3364 1857TIP3 OH262144 1.030 11.169 3.630 -0.0849 -0.4265 0.2662 1857TIP3 H162145 0.951 11.224 3.632 0.0891 -0.1861 0.7862 1857TIP3 H262146 1.095 11.219 3.678 0.1588 -0.9727 0.5132 1858TIP3 OH262147 6.323 0.654 12.617 0.1627 -0.2179 -0.0762 1858TIP3 H162148 6.242 0.682 12.659 -0.1174 -1.6014 0.3572 1858TIP3 H262149 6.378 0.623 12.689 1.0223 0.5393 -0.3859 1859TIP3 OH262150 8.187 11.411 12.354 0.5766 -0.0440 -0.0894 1859TIP3 H162151 8.177 11.387 12.446 -0.8585 0.7700 -0.0187 1859TIP3 H262152 8.127 11.484 12.341 1.0996 0.1539 -1.5669 1860TIP3 OH262153 9.479 8.087 11.641 0.1066 0.6546 -0.0912 1860TIP3 H162154 9.410 8.107 11.705 -0.6819 -1.8029 -0.0848 1860TIP3 H262155 9.441 8.019 11.586 0.9689 2.3114 -2.9228 1861TIP3 OH262156 3.735 3.070 4.045 -0.1218 0.6441 0.0322 1861TIP3 H162157 3.808 3.078 3.984 -0.8018 -1.4661 -1.1600 1861TIP3 H262158 3.658 3.093 3.994 -0.9279 -2.8894 -0.6181 1862TIP3 OH262159 6.828 8.033 0.258 0.0156 0.1324 -0.4084 1862TIP3 H162160 6.923 8.030 0.251 0.1111 -0.4360 0.8817 1862TIP3 H262161 6.806 7.967 0.324 -1.1972 0.9861 0.0822 1863TIP3 OH262162 6.736 3.897 10.747 0.0076 -0.5406 0.3389 1863TIP3 H162163 6.754 3.811 10.786 -1.6130 -2.2283 -2.2398 1863TIP3 H262164 6.798 3.904 10.675 1.3465 1.3924 1.5911 1864TIP3 OH262165 9.786 5.057 1.761 -0.0698 0.1628 -0.0817 1864TIP3 H162166 9.821 5.071 1.673 0.5019 -1.2914 -0.1162 1864TIP3 H262167 9.834 5.119 1.816 0.5177 0.1724 -0.5928 1865TIP3 OH262168 5.267 1.688 1.083 0.2690 -0.1245 -0.3791 1865TIP3 H162169 5.339 1.743 1.113 0.7821 -1.2751 0.5678 1865TIP3 H262170 5.204 1.690 1.155 0.6233 -1.3339 -0.0137 1866TIP3 OH262171 5.789 5.526 0.734 0.1552 -0.1280 -0.4436 1866TIP3 H162172 5.823 5.444 0.769 -1.5575 -0.6071 0.1785 1866TIP3 H262173 5.753 5.572 0.810 0.6549 1.0013 -0.8581 1867TIP3 OH262174 2.103 7.723 0.033 0.0525 0.1673 -0.1671 1867TIP3 H162175 2.119 7.760 -0.054 1.3997 0.9310 0.3620 1867TIP3 H262176 2.060 7.793 0.082 1.6096 0.7176 0.5058 1868TIP3 OH262177 3.616 2.561 3.221 0.2167 0.4589 -0.5194 1868TIP3 H162178 3.577 2.648 3.229 0.3562 0.5474 -0.7836 1868TIP3 H262179 3.710 2.576 3.229 0.2464 0.3423 -0.6478 1869TIP3 OH262180 2.849 8.116 4.181 0.2097 0.5775 -0.5142 1869TIP3 H162181 2.912 8.068 4.235 -0.5924 0.3755 0.2736 1869TIP3 H262182 2.871 8.208 4.194 -0.5697 0.5838 0.9531 1870TIP3 OH262183 9.515 10.334 3.540 0.1954 -0.0239 0.1237 1870TIP3 H162184 9.436 10.341 3.594 -0.5040 -1.9147 -0.5952 1870TIP3 H262185 9.570 10.271 3.586 0.1253 -0.7165 -0.7284 1871TIP3 OH262186 1.441 7.310 11.929 0.5100 0.5277 -0.1471 1871TIP3 H162187 1.412 7.369 11.999 -0.9306 -1.4971 1.0546 1871TIP3 H262188 1.514 7.261 11.968 -1.0949 -1.4897 0.4635 1872TIP3 OH262189 8.794 1.687 10.125 -0.0643 -0.0768 -0.1987 1872TIP3 H162190 8.860 1.737 10.077 0.4919 -1.1063 -0.5487 1872TIP3 H262191 8.719 1.746 10.131 -0.2847 0.0166 -2.6289 1873TIP3 OH262192 6.858 8.170 3.599 0.6547 -0.4244 -0.0365 1873TIP3 H162193 6.825 8.194 3.512 0.7301 1.2070 0.3454 1873TIP3 H262194 6.935 8.116 3.581 0.3697 -0.5329 -0.9776 1874TIP3 OH262195 8.440 9.884 0.878 0.8172 0.4171 0.4701 1874TIP3 H162196 8.442 9.978 0.896 0.2177 0.7713 -1.1790 1874TIP3 H262197 8.426 9.844 0.964 -0.3387 1.9073 1.0252 1875TIP3 OH262198 3.259 7.256 2.480 -0.0161 -0.0404 0.1462 1875TIP3 H162199 3.201 7.180 2.490 -0.1979 -0.0656 -0.9542 1875TIP3 H262200 3.244 7.285 2.390 -0.3439 1.6296 0.7128 1876TIP3 OH262201 11.062 0.522 10.756 0.2698 0.3585 0.0919 1876TIP3 H162202 11.099 0.602 10.792 0.6271 1.1767 -1.9380 1876TIP3 H262203 11.131 0.486 10.700 0.0763 -1.3299 0.8619 1877TIP3 OH262204 1.011 0.548 2.236 0.2254 0.0754 0.5014 1877TIP3 H162205 1.102 0.544 2.266 0.8002 2.5703 -0.6195 1877TIP3 H262206 0.983 0.637 2.256 -0.9490 0.3203 -1.8966 1878TIP3 OH262207 3.985 3.387 4.232 -0.2494 -0.7161 0.1605 1878TIP3 H162208 3.925 3.435 4.176 1.4493 0.7670 -0.4606 1878TIP3 H262209 4.071 3.402 4.194 1.2166 1.5411 3.8639 1879TIP3 OH262210 4.857 0.227 11.123 -0.3565 -0.5442 0.1596 1879TIP3 H162211 4.935 0.177 11.096 0.0751 -0.0584 0.4846 1879TIP3 H262212 4.785 0.166 11.111 0.1533 -1.2238 0.4502 1880TIP3 OH262213 10.318 11.800 9.298 0.3921 0.0427 0.7768 1880TIP3 H162214 10.237 11.785 9.347 0.8073 -0.0627 1.4384 1880TIP3 H262215 10.379 11.735 9.332 0.3848 -0.7119 -0.6071 1881TIP3 OH262216 2.451 8.236 10.235 -0.1976 -0.1180 -0.7307 1881TIP3 H162217 2.510 8.311 10.228 0.6422 -0.7423 -0.5889 1881TIP3 H262218 2.462 8.206 10.326 -2.7431 1.3315 0.1529 1882TIP3 OH262219 11.308 10.270 10.655 -0.0471 0.4002 0.1240 1882TIP3 H162220 11.311 10.299 10.746 -0.4802 2.2691 -0.4157 1882TIP3 H262221 11.388 10.218 10.643 0.7316 1.3254 1.1744 1883TIP3 OH262222 2.623 6.344 12.343 0.1477 -0.1336 -0.5942 1883TIP3 H162223 2.634 6.364 12.250 -2.4342 1.0176 -0.7541 1883TIP3 H262224 2.652 6.424 12.388 -1.8120 0.7083 -0.6978 1884TIP3 OH262225 10.008 10.730 2.951 -0.2558 -0.0744 0.3402 1884TIP3 H162226 10.073 10.794 2.921 0.7090 -0.1055 2.1907 1884TIP3 H262227 9.940 10.783 2.993 -0.6879 -0.1371 -0.2667 1885TIP3 OH262228 8.390 3.162 3.706 0.6074 -0.6578 -0.1614 1885TIP3 H162229 8.307 3.193 3.744 1.3522 0.9199 0.2575 1885TIP3 H262230 8.368 3.145 3.615 -0.1362 0.0396 -0.1373 1886TIP3 OH262231 1.863 3.118 3.818 -0.0508 0.2555 -0.2687 1886TIP3 H162232 1.794 3.127 3.752 1.0640 0.3372 -1.4564 1886TIP3 H262233 1.818 3.082 3.894 -1.0156 -1.7694 -1.7062 1887TIP3 OH262234 2.386 10.343 9.417 -0.0252 0.2411 0.2311 1887TIP3 H162235 2.372 10.333 9.322 -2.5898 -0.6898 0.6135 1887TIP3 H262236 2.423 10.260 9.445 -2.4813 -0.8700 0.4617 1888TIP3 OH262237 7.351 5.029 8.358 -0.1504 0.3828 -0.6736 1888TIP3 H162238 7.268 5.077 8.354 0.7956 2.5437 2.4483 1888TIP3 H262239 7.416 5.089 8.323 0.5122 -0.2087 -0.4809 1889TIP3 OH262240 11.769 1.216 2.069 0.1794 -0.4214 -0.2297 1889TIP3 H162241 11.743 1.142 2.013 -0.6818 0.2928 -0.7923 1889TIP3 H262242 11.772 1.291 2.010 -2.1266 0.6389 0.8833 1890TIP3 OH262243 1.732 10.295 10.976 -0.2436 0.2107 -0.0809 1890TIP3 H162244 1.792 10.360 11.013 -0.8518 0.4554 0.5080 1890TIP3 H262245 1.768 10.275 10.890 0.6607 0.3723 0.2452 1891TIP3 OH262246 3.907 2.161 1.421 -0.4377 -0.3823 -0.0078 1891TIP3 H162247 3.872 2.072 1.430 -2.3077 0.1184 -1.6651 1891TIP3 H262248 3.980 2.152 1.360 -2.6906 -0.4471 -2.9413 1892TIP3 OH262249 8.433 6.029 3.316 0.0928 -0.0655 0.0723 1892TIP3 H162250 8.339 6.012 3.309 0.1001 0.2374 -1.0592 1892TIP3 H262251 8.441 6.092 3.387 -0.5332 -0.2903 0.3499 1893TIP3 OH262252 9.712 9.335 12.346 -0.0097 0.0352 -0.1828 1893TIP3 H162253 9.656 9.406 12.315 1.9889 2.3498 1.1833 1893TIP3 H262254 9.801 9.364 12.326 0.9998 -1.2296 2.1090 1894TIP3 OH262255 2.755 4.115 9.295 -0.1906 0.2435 -0.1607 1894TIP3 H162256 2.822 4.171 9.256 -0.0586 -0.9510 -1.7625 1894TIP3 H262257 2.753 4.038 9.238 -0.3274 -1.4223 1.9761 1895TIP3 OH262258 4.498 7.040 3.262 -0.3151 0.1307 0.0983 1895TIP3 H162259 4.521 6.990 3.184 -2.7857 0.5336 -0.9752 1895TIP3 H262260 4.454 7.118 3.229 0.4093 1.3591 1.8666 1896TIP3 OH262261 1.957 7.962 1.860 0.3600 -0.6628 0.0304 1896TIP3 H162262 1.981 7.889 1.803 -0.3081 0.2472 -1.4762 1896TIP3 H262263 1.927 7.921 1.941 0.6499 -2.0257 -0.5304 1897TIP3 OH262264 10.532 0.196 3.833 0.3685 0.7004 -0.6289 1897TIP3 H162265 10.518 0.102 3.843 -0.4252 0.7042 -1.4984 1897TIP3 H262266 10.541 0.229 3.923 0.2213 -0.1382 -0.2972 1898TIP3 OH262267 5.749 6.491 2.804 0.1460 0.1499 0.5449 1898TIP3 H162268 5.783 6.420 2.750 2.0114 0.9348 0.5980 1898TIP3 H262269 5.660 6.505 2.772 -0.0625 -1.8132 0.1621 1899TIP3 OH262270 7.384 2.633 2.146 0.9463 0.0695 0.8214 1899TIP3 H162271 7.340 2.602 2.068 1.7894 -1.5622 0.9597 1899TIP3 H262272 7.372 2.728 2.144 -1.5642 -0.1834 0.2806 1900TIP3 OH262273 1.514 9.344 0.204 -0.0716 0.7070 0.0748 1900TIP3 H162274 1.580 9.359 0.271 -1.3453 -2.9537 2.4609 1900TIP3 H262275 1.431 9.371 0.244 -0.7514 -0.6870 -0.3195 1901TIP3 OH262276 3.701 1.736 1.988 -0.1895 -0.2722 -0.0156 1901TIP3 H162277 3.634 1.685 1.944 0.6435 -0.9045 -0.5963 1901TIP3 H262278 3.690 1.825 1.955 -2.1657 0.1688 1.5960 1902TIP3 OH262279 8.043 8.185 2.423 1.0766 -0.5107 0.4576 1902TIP3 H162280 8.064 8.159 2.513 -0.2401 -1.3330 0.5564 1902TIP3 H262281 8.023 8.103 2.378 -2.7795 0.1373 0.6606 1903TIP3 OH262282 6.286 7.135 0.342 -0.2124 0.2914 -0.5246 1903TIP3 H162283 6.345 7.063 0.366 -3.1274 -2.6045 -1.2905 1903TIP3 H262284 6.305 7.151 0.249 0.0350 0.1123 -0.5069 1904TIP3 OH262285 5.137 0.201 10.631 -0.5091 -0.5762 0.0499 1904TIP3 H162286 5.187 0.178 10.553 1.5737 -1.8460 1.6809 1904TIP3 H262287 5.106 0.117 10.665 -0.1036 -0.1826 1.4199 1905TIP3 OH262288 0.398 3.718 1.996 -0.2133 -0.0734 -0.0444 1905TIP3 H162289 0.460 3.751 1.932 0.5765 -0.1572 0.6554 1905TIP3 H262290 0.393 3.624 1.979 -1.2607 0.1295 -1.0168 1906TIP3 OH262291 5.300 6.208 12.289 -0.2693 -0.1255 0.7194 1906TIP3 H162292 5.359 6.275 12.254 -0.7932 -0.1495 -0.2542 1906TIP3 H262293 5.330 6.126 12.248 -0.9070 -0.1512 0.2800 1907TIP3 OH262294 10.842 7.327 3.437 0.2048 -0.4508 0.0688 1907TIP3 H162295 10.870 7.250 3.387 0.7608 -0.5125 0.4755 1907TIP3 H262296 10.755 7.347 3.402 0.9976 0.1471 -1.6796 1908TIP3 OH262297 4.671 3.987 10.110 0.0414 -0.0591 0.3293 1908TIP3 H162298 4.665 3.982 10.206 -0.3175 -0.5095 0.2832 1908TIP3 H262299 4.597 4.041 10.084 -0.8584 -1.3140 0.1819 1909TIP3 OH262300 9.126 4.621 8.789 0.1784 0.2580 -0.4824 1909TIP3 H162301 9.156 4.535 8.819 1.0490 0.8016 0.2483 1909TIP3 H262302 9.031 4.616 8.794 0.2598 0.2544 2.2933 1910TIP3 OH262303 9.586 6.389 10.173 -0.6695 -0.0041 0.0182 1910TIP3 H162304 9.527 6.398 10.247 0.2578 -0.3590 0.8265 1910TIP3 H262305 9.552 6.313 10.125 -2.5120 1.4807 -1.1449 1911TIP3 OH262306 5.670 1.562 4.037 0.1178 -0.6289 -0.4274 1911TIP3 H162307 5.745 1.534 3.985 0.2743 0.8030 -1.0336 1911TIP3 H262308 5.614 1.485 4.043 -0.4565 -0.5906 -3.7162 1912TIP3 OH262309 7.464 1.485 3.393 -0.4458 0.5710 0.1725 1912TIP3 H162310 7.435 1.557 3.338 0.1843 -0.2453 -1.2729 1912TIP3 H262311 7.471 1.410 3.334 1.5512 -0.0102 1.0473 1913TIP3 OH262312 11.469 5.632 7.855 -0.1652 0.6900 0.1070 1913TIP3 H162313 11.386 5.649 7.899 -0.7778 -0.4716 -0.5497 1913TIP3 H262314 11.493 5.543 7.883 1.0557 1.1469 0.5814 1914TIP3 OH262315 4.595 5.966 2.244 -0.0009 -0.2008 0.6194 1914TIP3 H162316 4.538 5.954 2.320 -0.7600 0.1336 0.1058 1914TIP3 H262317 4.593 6.060 2.226 0.7636 -0.1713 0.6281 1915TIP3 OH262318 6.628 5.870 12.408 0.7443 0.1784 -0.2951 1915TIP3 H162319 6.646 5.872 12.502 2.2068 -0.7949 -0.5214 1915TIP3 H262320 6.647 5.959 12.378 1.4781 0.1807 0.1446 1916TIP3 OH262321 3.733 10.404 2.779 0.0013 0.0167 -0.0621 1916TIP3 H162322 3.815 10.428 2.822 -0.1449 -1.1459 0.9137 1916TIP3 H262323 3.761 10.359 2.699 0.3489 -1.2122 0.7302 1917TIP3 OH262324 5.052 3.742 4.200 0.0535 0.6613 0.0959 1917TIP3 H162325 4.987 3.681 4.237 -0.2049 0.4939 -0.6205 1917TIP3 H262326 5.000 3.813 4.163 0.0658 -0.6660 -2.7116 1918TIP3 OH262327 0.070 2.261 1.832 -0.8395 0.1714 -0.3031 1918TIP3 H162328 0.097 2.187 1.885 2.6877 0.6381 -1.2387 1918TIP3 H262329 -0.011 2.232 1.790 0.9052 -3.6371 -1.4649 1919TIP3 OH262330 11.018 10.018 9.005 -0.2304 0.5043 0.1166 1919TIP3 H162331 11.058 10.033 8.919 0.2783 1.3254 0.4792 1919TIP3 H262332 10.938 10.071 9.004 0.4790 1.6211 0.6300 1920TIP3 OH262333 9.927 9.980 8.638 -0.3087 0.6990 -0.0713 1920TIP3 H162334 9.979 9.944 8.566 2.2566 1.3079 1.3939 1920TIP3 H262335 9.858 10.030 8.594 0.2540 -0.1996 -2.0962 1921TIP3 OH262336 2.590 5.572 3.051 0.3964 0.4957 1.2553 1921TIP3 H162337 2.589 5.610 2.963 1.4104 1.2619 1.5572 1921TIP3 H262338 2.590 5.648 3.110 -0.1868 -0.0041 1.9321 1922TIP3 OH262339 2.401 5.262 1.466 0.2040 -0.1440 -0.4847 1922TIP3 H162340 2.308 5.281 1.475 0.1517 -0.7781 0.3594 1922TIP3 H262341 2.410 5.234 1.375 -0.4332 -0.1120 -0.5639 1923TIP3 OH262342 9.663 8.983 0.221 -1.0111 0.0853 -0.3206 1923TIP3 H162343 9.662 8.905 0.278 -2.5481 -0.6592 -1.2822 1923TIP3 H262344 9.668 8.948 0.132 2.4199 1.2613 -0.7338 1924TIP3 OH262345 9.312 5.036 2.731 -0.0223 0.2476 0.2863 1924TIP3 H162346 9.377 5.073 2.670 1.2690 0.8009 1.9182 1924TIP3 H262347 9.245 4.999 2.674 1.0251 0.8968 -1.4747 1925TIP3 OH262348 1.980 7.437 0.514 0.2787 0.1787 0.4571 1925TIP3 H162349 1.899 7.394 0.486 0.0703 0.5711 0.4486 1925TIP3 H262350 1.998 7.502 0.446 0.5348 0.1748 0.5195 1926TIP3 OH262351 1.552 4.076 0.079 0.6442 0.3159 -0.0771 1926TIP3 H162352 1.461 4.088 0.107 0.9854 -1.1079 1.8146 1926TIP3 H262353 1.584 4.164 0.063 -0.1056 1.1101 2.4599 1927TIP3 OH262354 11.761 10.589 0.677 0.0084 -0.2792 -0.1701 1927TIP3 H162355 11.744 10.555 0.589 -0.2043 0.3794 -0.3874 1927TIP3 H262356 11.851 10.621 0.673 -0.4887 1.1230 -0.6021 1928TIP3 OH262357 0.748 1.750 8.812 0.3286 0.9741 -0.4784 1928TIP3 H162358 0.841 1.734 8.798 0.4749 1.0979 0.3604 1928TIP3 H262359 0.709 1.740 8.724 0.9353 -0.3432 -0.6175 1929TIP3 OH262360 8.723 6.715 12.720 0.0691 -0.3875 0.2522 1929TIP3 H162361 8.713 6.639 12.778 -0.6245 0.0916 0.7750 1929TIP3 H262362 8.796 6.764 12.756 1.7104 -1.7020 -1.1182 1930TIP3 OH262363 9.580 1.562 9.418 0.2392 0.1303 -0.2662 1930TIP3 H162364 9.637 1.492 9.448 -0.6529 -0.7435 -0.5362 1930TIP3 H262365 9.494 1.541 9.455 -0.2934 0.4541 -1.2731 1931TIP3 OH262366 4.840 11.538 1.226 0.5533 -0.2554 -0.6960 1931TIP3 H162367 4.894 11.617 1.228 -2.3814 1.9307 0.4475 1931TIP3 H262368 4.786 11.544 1.306 -1.1219 -2.3960 -1.5622 1932TIP3 OH262369 0.920 0.261 11.914 0.7526 -0.3568 0.1496 1932TIP3 H162370 0.909 0.168 11.894 1.1415 -0.3277 -0.2208 1932TIP3 H262371 0.937 0.262 12.008 0.1258 -0.6012 0.2724 1933TIP3 OH262372 5.216 2.647 9.491 -0.3069 -0.5426 0.1507 1933TIP3 H162373 5.131 2.688 9.476 -0.7461 -1.1094 1.0219 1933TIP3 H262374 5.202 2.554 9.477 0.1745 -0.6421 0.2848 1934TIP3 OH262375 4.456 6.880 12.364 0.3706 0.3315 0.3101 1934TIP3 H162376 4.412 6.925 12.436 -1.4288 -1.0925 0.1926 1934TIP3 H262377 4.527 6.831 12.405 1.0024 1.5483 0.7206 1935TIP3 OH262378 7.471 11.321 3.471 0.3549 0.2518 0.2588 1935TIP3 H162379 7.428 11.354 3.391 -0.8687 1.4485 1.3578 1935TIP3 H262380 7.439 11.231 3.480 -0.4618 0.5092 0.0439 1936TIP3 OH262381 7.379 3.833 9.793 0.1881 -0.2074 -0.3809 1936TIP3 H162382 7.396 3.898 9.725 -0.2197 -1.4635 -1.7268 1936TIP3 H262383 7.386 3.749 9.749 1.6116 -1.1521 1.5178 1937TIP3 OH262384 9.285 3.957 4.392 0.3240 -0.1700 -0.0328 1937TIP3 H162385 9.226 3.903 4.444 1.2865 -1.9289 -0.6568 1937TIP3 H262386 9.319 4.022 4.453 0.8521 -1.7158 1.3938 1938TIP3 OH262387 0.849 9.891 11.968 -0.1680 0.2083 -0.3249 1938TIP3 H162388 0.886 9.970 11.928 0.9235 0.1267 0.4923 1938TIP3 H262389 0.788 9.857 11.902 2.4099 -0.5681 -2.4652 1939TIP3 OH262390 11.376 11.064 3.100 0.1946 1.2191 0.5986 1939TIP3 H162391 11.362 10.970 3.088 0.2425 1.3691 -0.7706 1939TIP3 H262392 11.433 11.069 3.176 1.8799 -0.0052 -0.4955 1940TIP3 OH262393 9.601 3.187 1.574 -0.6106 0.1148 0.2827 1940TIP3 H162394 9.562 3.108 1.612 1.1895 -1.0335 -0.1207 1940TIP3 H262395 9.579 3.256 1.636 -1.0893 -0.9671 1.3650 1941TIP3 OH262396 5.140 1.974 4.165 -0.5119 0.6305 0.3360 1941TIP3 H162397 5.210 1.961 4.100 -0.5181 1.3899 0.1700 1941TIP3 H262398 5.131 1.888 4.207 1.1015 0.7120 0.9476 1942TIP3 OH262399 8.687 4.940 11.597 -0.1913 0.1206 -0.3848 1942TIP3 H162400 8.711 4.916 11.686 -2.6046 0.0934 0.3257 1942TIP3 H262401 8.624 4.874 11.570 0.6604 -0.0038 -2.2459 1943TIP3 OH262402 5.771 10.768 9.308 -0.3004 0.3171 0.2543 1943TIP3 H162403 5.838 10.803 9.367 -0.4870 -1.5289 1.6602 1943TIP3 H262404 5.781 10.818 9.227 3.7978 -0.8454 -0.1800 1944TIP3 OH262405 0.226 11.599 2.588 0.5964 0.4147 -0.3390 1944TIP3 H162406 0.225 11.611 2.683 2.1300 -1.4500 -0.0273 1944TIP3 H262407 0.317 11.578 2.567 0.3617 1.1291 -2.2844 1945TIP3 OH262408 11.651 1.009 1.670 0.5095 0.1298 0.0903 1945TIP3 H162409 11.698 0.992 1.588 2.8674 4.1315 0.3801 1945TIP3 H262410 11.656 1.103 1.682 -1.4216 -0.0585 3.9332 1946TIP3 OH262411 4.576 1.936 12.629 -0.3452 -0.5561 0.0778 1946TIP3 H162412 4.666 1.967 12.623 -0.1217 -1.0050 0.9390 1946TIP3 H262413 4.523 2.013 12.610 0.2095 -0.6625 -2.1014 1947TIP3 OH262414 11.128 11.319 9.693 -0.5007 -0.1768 -0.1623 1947TIP3 H162415 11.203 11.310 9.633 -1.5049 -1.5280 -1.2964 1947TIP3 H262416 11.091 11.404 9.672 0.2918 0.2005 -0.0836 1948TIP3 OH262417 3.882 11.739 10.300 -0.0251 -0.6554 -0.5883 1948TIP3 H162418 3.977 11.745 10.311 -0.2150 0.8407 0.5614 1948TIP3 H262419 3.870 11.672 10.232 1.7266 -2.4972 0.8023 1949TIP3 OH262420 5.247 8.854 11.470 0.5804 0.1196 -0.7682 1949TIP3 H162421 5.328 8.875 11.515 -0.0299 0.0476 0.3940 1949TIP3 H262422 5.258 8.890 11.382 1.6381 0.6117 -0.4447 1950TIP3 OH262423 10.286 5.599 8.772 -0.0436 -0.1413 0.0363 1950TIP3 H162424 10.378 5.571 8.772 -0.0832 -0.2835 -0.6056 1950TIP3 H262425 10.274 5.640 8.686 -0.4177 0.4244 0.3547 1951TIP3 OH262426 3.247 8.206 1.047 0.0535 -0.5648 -0.0280 1951TIP3 H162427 3.234 8.130 1.103 0.1890 -1.0174 -0.5889 1951TIP3 H262428 3.174 8.202 0.984 1.0955 -1.3417 -1.2456 1952TIP3 OH262429 7.838 2.937 11.429 0.2612 -0.0131 -0.6361 1952TIP3 H162430 7.821 2.882 11.352 1.2660 -0.5046 -0.5302 1952TIP3 H262431 7.852 2.874 11.500 1.6082 0.3456 -0.5517 1953TIP3 OH262432 8.732 2.290 9.929 -0.0122 0.3534 0.1070 1953TIP3 H162433 8.823 2.307 9.954 0.4020 -1.6248 0.1282 1953TIP3 H262434 8.732 2.298 9.834 0.5840 -1.0759 -0.0501 1954TIP3 OH262435 10.947 6.250 9.707 0.5961 0.8412 0.6407 1954TIP3 H162436 10.991 6.185 9.653 2.9378 2.0767 0.8965 1954TIP3 H262437 10.930 6.205 9.790 0.2191 -0.0430 0.0879 1955TIP3 OH262438 5.162 0.388 9.964 -0.1548 0.6644 0.0665 1955TIP3 H162439 5.179 0.450 10.035 -2.1045 -0.1555 1.3224 1955TIP3 H262440 5.169 0.302 10.005 0.4972 0.0998 -1.1866 1956TIP3 OH262441 9.282 8.290 12.812 0.1019 -0.3770 0.8134 1956TIP3 H162442 9.313 8.381 12.812 -1.2485 0.1337 2.2512 1956TIP3 H262443 9.211 8.289 12.748 -0.7103 -0.0782 1.6855 1957TIP3 OH262444 6.945 0.746 1.940 0.0020 0.0905 -0.5690 1957TIP3 H162445 6.952 0.842 1.935 1.4209 0.0389 -0.1193 1957TIP3 H262446 6.863 0.725 1.895 -0.9790 1.6088 0.4260 1958TIP3 OH262447 2.438 9.067 13.080 0.1002 0.0458 -0.2130 1958TIP3 H162448 2.392 9.149 13.058 -0.0861 0.3671 1.2710 1958TIP3 H262449 2.371 9.013 13.123 0.4916 -0.4765 -0.2542 1959TIP3 OH262450 0.217 1.385 10.950 -0.0845 0.1609 0.3410 1959TIP3 H162451 0.311 1.375 10.933 0.0895 1.0005 0.7766 1959TIP3 H262452 0.188 1.449 10.886 -0.5450 -0.7231 -0.3543 1960TIP3 OH262453 9.828 3.135 9.368 0.5409 0.0300 0.2479 1960TIP3 H162454 9.835 3.132 9.272 2.3208 -0.2836 0.3564 1960TIP3 H262455 9.918 3.140 9.398 0.1931 -2.5869 1.9982 1961TIP3 OH262456 0.336 8.126 1.632 -0.0996 0.9214 -0.4199 1961TIP3 H162457 0.303 8.140 1.544 0.2386 0.0516 -0.7037 1961TIP3 H262458 0.260 8.135 1.689 -0.7408 -0.4990 -1.0048 1962TIP3 OH262459 7.206 1.088 10.519 0.2141 -0.4804 0.4948 1962TIP3 H162460 7.266 1.093 10.593 -0.2101 0.7397 0.7725 1962TIP3 H262461 7.127 1.046 10.555 -1.2297 2.8817 1.6601 1963TIP3 OH262462 5.033 3.565 2.806 -0.4598 0.0992 0.0214 1963TIP3 H162463 4.979 3.641 2.786 -1.3660 -1.3527 -3.8596 1963TIP3 H262464 5.111 3.576 2.752 -0.3024 -1.3569 -0.0977 1964TIP3 OH262465 11.187 3.146 2.528 -0.7651 -0.1788 -0.5192 1964TIP3 H162466 11.118 3.187 2.476 -0.5105 0.6526 -0.2234 1964TIP3 H262467 11.188 3.196 2.610 -1.3813 -1.6681 0.4346 1965TIP3 OH262468 5.103 3.623 0.662 -0.0849 -0.6806 -0.3174 1965TIP3 H162469 5.047 3.620 0.584 -3.0209 -0.2654 1.6046 1965TIP3 H262470 5.072 3.550 0.717 0.6033 0.1667 1.2609 1966TIP3 OH262471 5.175 3.549 1.286 0.1747 -0.3022 -0.5148 1966TIP3 H162472 5.247 3.611 1.295 1.1252 -1.4135 -0.1692 1966TIP3 H262473 5.207 3.484 1.222 -0.7368 -0.5229 -0.7677 1967TIP3 OH262474 3.923 11.201 1.102 0.2105 -0.4638 -0.6632 1967TIP3 H162475 4.003 11.234 1.142 0.2892 -0.8896 -0.4633 1967TIP3 H262476 3.862 11.275 1.106 0.6433 -0.0831 -0.9728 1968TIP3 OH262477 10.368 7.086 7.742 0.3854 0.0454 0.7096 1968TIP3 H162478 10.398 7.001 7.711 0.3958 -0.3966 1.8768 1968TIP3 H262479 10.440 7.146 7.720 0.6519 -0.3618 0.4544 1969TIP3 OH262480 9.993 10.168 1.191 0.1840 0.0723 -0.0268 1969TIP3 H162481 9.953 10.083 1.205 -0.3483 0.5605 1.7371 1969TIP3 H262482 9.951 10.202 1.112 -0.5069 -0.7811 -0.0425 1970TIP3 OH262483 5.413 10.777 3.140 0.4020 -0.4090 -0.5363 1970TIP3 H162484 5.481 10.814 3.197 -1.1240 2.5383 -0.4152 1970TIP3 H262485 5.332 10.793 3.187 -0.5911 -1.4530 -1.8336 1971TIP3 OH262486 7.259 1.070 12.555 0.0936 -0.1828 -0.1524 1971TIP3 H162487 7.250 1.151 12.504 -0.6960 0.0342 0.3150 1971TIP3 H262488 7.332 1.087 12.614 -1.1714 0.8851 1.1810 1972TIP3 OH262489 10.660 11.623 0.390 0.1034 0.4279 -0.2940 1972TIP3 H162490 10.753 11.638 0.378 0.4546 -2.1020 -1.3400 1972TIP3 H262491 10.655 11.550 0.452 -1.3403 2.3192 2.0206 1973TIP3 OH262492 4.031 3.258 10.114 0.3204 -0.2253 0.4781 1973TIP3 H162493 4.048 3.312 10.037 2.1441 -1.5133 -0.1130 1973TIP3 H262494 3.944 3.221 10.099 0.4900 -0.1575 -0.7885 1974TIP3 OH262495 8.382 0.914 4.533 -0.0725 0.5528 0.4261 1974TIP3 H162496 8.458 0.891 4.480 -1.2549 0.3207 -1.2416 1974TIP3 H262497 8.399 1.003 4.562 0.8304 0.5055 0.0756 1975TIP3 OH262498 10.304 8.998 8.592 -0.0572 0.5140 -0.9426 1975TIP3 H162499 10.241 9.064 8.564 2.2798 4.0988 1.3390 1975TIP3 H262500 10.264 8.958 8.669 -0.8265 0.4442 -1.3683 1976TIP3 OH262501 4.675 8.014 10.815 0.1165 0.3846 0.2595 1976TIP3 H162502 4.706 8.100 10.843 -1.1347 0.5422 1.2903 1976TIP3 H262503 4.661 7.966 10.897 -0.5401 -0.3112 -0.2421 1977TIP3 OH262504 3.950 9.038 1.431 0.8229 0.3943 -0.4309 1977TIP3 H162505 3.920 9.074 1.347 -1.8254 0.2144 0.3499 1977TIP3 H262506 3.919 9.102 1.496 -1.1763 -1.6127 0.7175 1978TIP3 OH262507 4.911 2.270 3.960 0.3675 0.1600 0.6572 1978TIP3 H162508 4.908 2.200 3.895 0.8497 2.2274 -1.7309 1978TIP3 H262509 4.981 2.243 4.021 1.6845 -0.6911 -1.1400 1979TIP3 OH262510 1.113 11.327 4.611 -0.3481 0.1148 -0.2552 1979TIP3 H162511 1.096 11.239 4.644 -1.5371 0.1786 -0.6716 1979TIP3 H262512 1.162 11.370 4.682 -1.5396 -0.2259 0.8058 1980TIP3 OH262513 3.215 7.779 4.165 -0.0689 -0.1734 -0.2670 1980TIP3 H162514 3.209 7.684 4.153 0.0713 -0.2040 -0.1005 1980TIP3 H262515 3.128 7.804 4.195 0.1927 -0.4035 0.7149 1981TIP3 OH262516 7.610 6.354 0.008 -0.0910 0.3856 -0.7232 1981TIP3 H162517 7.660 6.429 0.039 1.5052 -0.3751 -1.3295 1981TIP3 H262518 7.674 6.283 0.002 -1.1812 -0.5649 -1.8302 1982TIP3 OH262519 9.672 3.069 0.228 0.0334 0.2700 0.1474 1982TIP3 H162520 9.663 3.072 0.133 0.4134 1.1495 0.1264 1982TIP3 H262521 9.591 3.029 0.259 -0.5273 0.8833 -0.4899 1983TIP3 OH262522 2.840 5.036 1.007 0.4335 -0.4373 0.2328 1983TIP3 H162523 2.883 5.042 0.921 -1.0705 0.0006 -0.5283 1983TIP3 H262524 2.903 5.075 1.068 1.0757 0.2641 -0.8374 1984TIP3 OH262525 0.773 9.204 4.089 -0.2643 0.5755 -0.1503 1984TIP3 H162526 0.763 9.262 4.013 -0.5581 -3.0041 -3.1699 1984TIP3 H262527 0.855 9.157 4.072 -0.8532 -1.0301 1.2006 1985TIP3 OH262528 6.303 3.187 1.390 -0.3825 0.1421 -0.4245 1985TIP3 H162529 6.380 3.131 1.401 -1.1184 -1.1889 -1.7090 1985TIP3 H262530 6.265 3.193 1.478 -1.1276 -2.6601 -0.4896 1986TIP3 OH262531 7.095 6.554 4.388 -0.4426 -0.1305 -0.0506 1986TIP3 H162532 7.028 6.506 4.340 -0.8721 0.3885 0.0288 1986TIP3 H262533 7.108 6.635 4.339 1.0780 -0.7833 -0.8111 1987TIP3 OH262534 3.885 3.108 0.996 0.1802 -0.3308 0.0378 1987TIP3 H162535 3.945 3.131 1.066 -0.7347 2.4500 0.0146 1987TIP3 H262536 3.923 3.146 0.917 -0.3914 -0.6643 -0.4120 1988TIP3 OH262537 9.128 4.758 9.544 -0.1017 0.8654 -0.1054 1988TIP3 H162538 9.202 4.809 9.512 1.2966 -0.3368 1.0744 1988TIP3 H262539 9.112 4.793 9.632 -0.6790 0.8497 -0.2037 1989TIP3 OH262540 8.733 1.024 9.368 0.4022 0.0683 -0.2937 1989TIP3 H162541 8.768 1.075 9.295 -0.9481 0.1136 -0.9331 1989TIP3 H262542 8.742 1.082 9.444 -1.1764 1.3200 -1.0246 1990TIP3 OH262543 3.608 10.353 10.561 -0.5298 -0.1296 0.3233 1990TIP3 H162544 3.668 10.391 10.626 -0.7179 2.2397 -0.7814 1990TIP3 H262545 3.523 10.356 10.603 -0.5206 0.6260 0.3132 1991TIP3 OH262546 5.760 1.713 3.176 0.1640 -0.1095 0.1039 1991TIP3 H162547 5.806 1.678 3.100 1.2106 -3.3599 2.0717 1991TIP3 H262548 5.721 1.795 3.144 2.7072 0.0343 -3.1494 1992TIP3 OH262549 6.393 7.111 1.344 -0.5849 -0.9304 0.4187 1992TIP3 H162550 6.352 7.122 1.430 2.0249 -1.2322 1.8264 1992TIP3 H262551 6.391 7.198 1.304 -0.8258 -0.5287 1.2879 1993TIP3 OH262552 0.737 6.735 12.323 -0.0068 -0.4406 -0.1620 1993TIP3 H162553 0.725 6.809 12.264 0.2255 -0.4140 -0.1769 1993TIP3 H262554 0.795 6.768 12.392 -0.4469 -0.4071 0.1970 1994TIP3 OH262555 6.447 11.267 9.570 0.0824 -0.2230 0.0933 1994TIP3 H162556 6.452 11.180 9.529 0.0032 -0.6385 0.9418 1994TIP3 H262557 6.520 11.316 9.532 0.1283 -0.6627 -0.3924 1995TIP3 OH262558 10.949 6.946 11.894 -0.3812 -0.5394 0.0928 1995TIP3 H162559 10.874 7.005 11.885 0.3256 0.1998 -1.1740 1995TIP3 H262560 10.955 6.902 11.810 2.2984 1.5212 -0.9601 1996TIP3 OH262561 10.395 9.436 1.437 0.3023 -0.6038 -0.2113 1996TIP3 H162562 10.467 9.498 1.434 -0.8060 0.7552 -0.0441 1996TIP3 H262563 10.350 9.455 1.519 -1.4053 0.0029 -1.2157 1997TIP3 OH262564 0.177 8.680 8.431 -0.2446 0.2268 -0.0801 1997TIP3 H162565 0.189 8.587 8.452 0.6540 0.1467 -0.8633 1997TIP3 H262566 0.227 8.726 8.498 -0.9955 0.1714 0.5297 1998TIP3 OH262567 10.914 1.608 8.417 -0.1752 -0.4547 0.7248 1998TIP3 H162568 11.003 1.638 8.396 -0.5389 -0.4534 -0.9188 1998TIP3 H262569 10.888 1.554 8.342 -2.0636 0.6437 0.5199 1999TIP3 OH262570 8.895 6.827 0.378 0.8379 -0.1019 -0.4794 1999TIP3 H162571 8.838 6.755 0.404 -1.1092 0.6429 -2.3505 1999TIP3 H262572 8.856 6.905 0.418 0.3325 0.4408 -1.9279 2000TIP3 OH262573 5.596 7.557 11.168 -0.2647 0.1529 0.1699 2000TIP3 H162574 5.653 7.581 11.240 1.0066 0.0407 -0.7707 2000TIP3 H262575 5.616 7.465 11.151 -1.3770 -0.1511 0.3956 2001TIP3 OH262576 10.719 8.500 12.268 -0.3531 0.0416 -0.1008 2001TIP3 H162577 10.673 8.553 12.203 -1.0635 -0.3230 0.1027 2001TIP3 H262578 10.673 8.416 12.267 -0.1272 -0.0903 0.6035 2002TIP3 OH262579 0.450 10.420 1.040 0.6598 0.2586 -0.4354 2002TIP3 H162580 0.405 10.421 1.124 0.1695 1.1813 -0.6865 2002TIP3 H262581 0.454 10.512 1.014 -2.9102 -0.1732 -3.3467 2003TIP3 OH262582 10.206 6.755 11.760 0.7098 0.4226 -0.0462 2003TIP3 H162583 10.240 6.843 11.778 0.8583 0.1114 1.2830 2003TIP3 H262584 10.271 6.696 11.797 0.0024 -0.2208 0.1821 2004TIP3 OH262585 6.631 7.591 8.750 0.2624 0.3502 0.4285 2004TIP3 H162586 6.548 7.637 8.749 0.2993 0.4241 0.6394 2004TIP3 H262587 6.607 7.498 8.759 0.1740 0.2840 -0.4459 2005TIP3 OH262588 8.220 6.766 4.474 -0.4919 -0.5291 -0.0545 2005TIP3 H162589 8.218 6.727 4.562 -0.4301 0.2395 0.2960 2005TIP3 H262590 8.310 6.756 4.445 -0.3399 -0.1315 0.2736 2006TIP3 OH262591 9.447 0.835 1.911 -0.1722 0.5286 0.7437 2006TIP3 H162592 9.422 0.764 1.970 0.8726 -0.4254 0.1005 2006TIP3 H262593 9.496 0.896 1.966 0.9575 -0.4465 0.8659 2007TIP3 OH262594 1.100 10.890 9.697 0.0460 0.2333 0.0418 2007TIP3 H162595 1.152 10.956 9.650 -2.4069 1.3778 -1.2376 2007TIP3 H262596 1.080 10.824 9.630 0.8385 -0.8423 0.8366 2008TIP3 OH262597 2.655 8.894 9.383 0.0845 -0.3267 -0.2466 2008TIP3 H162598 2.659 8.897 9.478 -0.9635 -0.3579 -0.1871 2008TIP3 H262599 2.570 8.854 9.364 -1.1464 2.5270 -1.2079 2009TIP3 OH262600 10.657 7.450 11.232 0.4543 0.4343 -0.2402 2009TIP3 H162601 10.603 7.503 11.291 -1.3563 -1.1014 -0.3918 2009TIP3 H262602 10.724 7.412 11.288 -0.0331 0.5711 0.4481 2010TIP3 OH262603 4.687 6.184 12.577 -0.4794 0.7009 -0.4930 2010TIP3 H162604 4.654 6.095 12.571 -1.1728 0.7757 1.3690 2010TIP3 H262605 4.627 6.236 12.522 -0.4318 0.1198 -1.1005 2011TIP3 OH262606 11.503 4.913 12.047 0.3950 0.1578 0.7612 2011TIP3 H162607 11.571 4.967 12.006 -0.6437 -1.2757 -3.4282 2011TIP3 H262608 11.550 4.856 12.107 2.4655 1.2472 0.2652 2012TIP3 OH262609 5.454 4.211 4.666 -0.0058 0.2435 -0.2552 2012TIP3 H162610 5.420 4.145 4.726 2.3393 0.2219 1.1216 2012TIP3 H262611 5.453 4.168 4.580 -1.9333 -0.2468 -0.0407 2013TIP3 OH262612 7.796 5.529 11.809 -0.5113 0.1879 -0.4447 2013TIP3 H162613 7.764 5.473 11.880 -0.2516 1.1143 0.4216 2013TIP3 H262614 7.852 5.471 11.757 -2.2101 -1.0045 -1.0162 2014TIP3 OH262615 9.233 4.894 3.110 -0.8065 -0.0940 -0.2586 2014TIP3 H162616 9.205 4.839 3.036 -2.6196 0.6612 -0.1711 2014TIP3 H262617 9.170 4.875 3.179 1.7281 -1.9467 1.7456 2015TIP3 OH262618 9.631 10.263 9.800 -0.1233 0.6440 -0.3616 2015TIP3 H162619 9.697 10.245 9.866 0.3075 -1.7866 -1.3479 2015TIP3 H262620 9.557 10.300 9.849 1.2162 1.6455 1.0022 2016TIP3 OH262621 6.999 3.903 1.843 0.0306 0.1793 -0.3320 2016TIP3 H162622 7.051 3.856 1.778 0.1957 0.9034 -0.7280 2016TIP3 H262623 7.059 3.914 1.917 -0.0052 -0.2163 -0.2407 2017TIP3 OH262624 3.648 1.680 1.684 -0.1604 0.0361 -0.2102 2017TIP3 H162625 3.574 1.719 1.637 -1.5087 -0.0527 1.7627 2017TIP3 H262626 3.628 1.586 1.688 0.5848 -0.1488 -0.5454 2018TIP3 OH262627 0.216 6.006 0.311 -0.0008 -0.3054 0.5862 2018TIP3 H162628 0.257 5.966 0.234 -1.4800 -1.4323 0.3382 2018TIP3 H262629 0.216 6.100 0.292 -0.6879 -0.5906 -0.9956 2019TIP3 OH262630 6.032 4.562 9.878 -0.9607 -0.1259 0.4008 2019TIP3 H162631 5.940 4.548 9.857 -0.9124 -1.2134 0.8337 2019TIP3 H262632 6.062 4.628 9.815 -1.6122 -0.9928 -0.8578 2020TIP3 OH262633 3.888 11.522 12.465 -0.5482 0.2707 -0.2705 2020TIP3 H162634 3.896 11.599 12.520 -1.5425 0.8988 -0.9739 2020TIP3 H262635 3.837 11.551 12.389 0.0965 -0.7673 -1.1386 2021TIP3 OH262636 1.816 8.531 11.041 0.3187 -0.3596 0.1224 2021TIP3 H162637 1.759 8.575 11.104 0.0002 2.2606 -1.7939 2021TIP3 H262638 1.779 8.443 11.032 -3.5528 1.1501 -0.9298 2022TIP3 OH262639 7.512 11.010 13.023 0.1676 0.0546 -0.0471 2022TIP3 H162640 7.518 10.914 13.018 -0.5279 -0.0714 1.0882 2022TIP3 H262641 7.425 11.031 12.990 0.5731 0.3701 -0.9424 2023TIP3 OH262642 9.143 9.227 12.676 -0.0308 -0.5486 0.7661 2023TIP3 H162643 9.116 9.165 12.609 -0.1796 -0.5244 0.8025 2023TIP3 H262644 9.102 9.195 12.756 -2.3482 1.0364 0.3201 2024TIP3 OH262645 3.849 1.205 9.562 -0.0629 -0.2449 -0.1544 2024TIP3 H162646 3.862 1.298 9.542 1.4831 -0.3630 0.1960 2024TIP3 H262647 3.853 1.162 9.477 2.0190 -0.2661 -0.0837 2025TIP3 OH262648 4.239 6.235 12.712 -0.3035 -0.0297 0.0166 2025TIP3 H162649 4.277 6.189 12.637 -1.0262 -0.3672 -0.1515 2025TIP3 H262650 4.310 6.241 12.775 0.2987 0.2047 -0.6711 2026TIP3 OH262651 7.024 2.598 3.650 -0.6477 0.3031 0.0597 2026TIP3 H162652 7.099 2.570 3.701 -1.0045 0.8112 0.8776 2026TIP3 H262653 7.055 2.676 3.602 -0.8010 0.8344 0.8108 2027TIP3 OH262654 5.362 5.274 3.412 0.7082 0.1236 0.4367 2027TIP3 H162655 5.296 5.227 3.362 0.2682 -0.6114 1.6544 2027TIP3 H262656 5.445 5.250 3.370 0.3873 -0.7977 0.3069 2028TIP3 OH262657 11.035 6.269 0.632 0.5561 -0.2192 0.9184 2028TIP3 H162658 11.089 6.242 0.558 1.3970 0.7015 1.1761 2028TIP3 H262659 11.097 6.298 0.698 -0.1756 -1.1182 2.0528 2029TIP3 OH262660 5.798 3.927 9.743 0.1814 0.0792 0.5099 2029TIP3 H162661 5.708 3.906 9.766 -1.1743 -0.0138 -3.8879 2029TIP3 H262662 5.840 3.842 9.730 0.4191 0.1243 0.9712 2030TIP3 OH262663 8.535 8.343 1.054 0.1666 -0.1245 -0.5890 2030TIP3 H162664 8.527 8.437 1.036 -0.5704 0.0484 0.5025 2030TIP3 H262665 8.467 8.302 1.001 -0.5404 0.1402 0.0935 2031TIP3 OH262666 7.102 5.029 9.576 -0.0748 0.1073 -0.3122 2031TIP3 H162667 7.080 4.939 9.555 0.3309 0.2725 -1.5593 2031TIP3 H262668 7.103 5.032 9.672 -3.0119 -0.4684 -0.1655 2032TIP3 OH262669 11.458 7.361 3.659 -0.2793 0.5639 -0.4218 2032TIP3 H162670 11.426 7.284 3.705 -0.2210 0.3782 -0.6862 2032TIP3 H262671 11.532 7.328 3.607 -0.9700 0.5526 -1.4270 2033TIP3 OH262672 0.411 7.373 1.369 0.1799 -0.2403 -0.4608 2033TIP3 H162673 0.358 7.398 1.294 1.4634 -1.0956 -1.7018 2033TIP3 H262674 0.457 7.294 1.341 2.6687 0.8429 0.2566 2034TIP3 OH262675 11.223 6.195 7.692 0.4759 0.2019 -0.6848 2034TIP3 H162676 11.172 6.269 7.659 -0.2313 -0.2798 -0.7061 2034TIP3 H262677 11.314 6.222 7.684 0.1877 1.7545 0.9264 2035TIP3 OH262678 9.775 2.145 10.512 0.2584 0.0011 0.1757 2035TIP3 H162679 9.764 2.084 10.584 0.6621 0.9915 1.1052 2035TIP3 H262680 9.867 2.171 10.516 0.7200 -1.1374 -1.7157 2036TIP3 OH262681 5.785 5.175 10.681 -0.0018 -0.1025 -0.5799 2036TIP3 H162682 5.818 5.086 10.697 -1.6741 -0.1705 4.2670 2036TIP3 H262683 5.691 5.168 10.697 -0.1807 2.5121 -0.0678 2037TIP3 OH262684 2.278 7.813 0.792 -0.3952 0.1922 0.1052 2037TIP3 H162685 2.191 7.776 0.775 0.9171 -3.3811 0.2913 2037TIP3 H262686 2.310 7.763 0.868 2.1263 0.8149 -0.4712 2038TIP3 OH262687 3.736 5.543 10.740 0.9748 -0.6766 0.0822 2038TIP3 H162688 3.697 5.476 10.795 -1.1304 0.1471 -0.3115 2038TIP3 H262689 3.753 5.500 10.656 -0.5203 -0.7434 -0.2234 2039TIP3 OH262690 6.566 6.157 1.035 -0.1487 -0.8296 -0.2368 2039TIP3 H162691 6.650 6.132 1.073 0.8807 1.1542 -1.0675 2039TIP3 H262692 6.575 6.135 0.942 -0.5347 -0.6021 -0.3285 2040TIP3 OH262693 10.751 7.652 3.552 0.5246 0.1260 0.0045 2040TIP3 H162694 10.839 7.678 3.580 1.6298 -3.7562 0.7409 2040TIP3 H262695 10.733 7.572 3.601 -0.8750 -2.5827 -4.3244 2041TIP3 OH262696 1.279 5.208 9.576 -0.0605 -0.8281 -0.1145 2041TIP3 H162697 1.299 5.187 9.485 -0.6541 -1.6959 -0.0528 2041TIP3 H262698 1.347 5.270 9.601 -0.6826 0.5037 -1.5652 2042TIP3 OH262699 8.461 0.135 1.042 -0.1634 0.0260 0.2210 2042TIP3 H162700 8.425 0.145 1.130 -1.7398 0.3921 -0.4333 2042TIP3 H262701 8.412 0.062 1.005 -0.9579 1.1615 -1.0323 2043TIP3 OH262702 5.018 10.099 8.722 -0.4184 0.0926 -0.5602 2043TIP3 H162703 5.041 10.182 8.765 -1.2366 0.8751 -1.5591 2043TIP3 H262704 5.040 10.032 8.786 0.5456 1.0572 0.1734 2044TIP3 OH262705 11.504 5.537 10.455 0.5874 0.0225 -0.2211 2044TIP3 H162706 11.571 5.472 10.434 -1.6422 -1.5424 -3.2701 2044TIP3 H262707 11.458 5.500 10.530 1.2144 -0.4041 -0.0382 2045TIP3 OH262708 4.159 11.744 4.927 -0.2844 0.5016 0.2592 2045TIP3 H162709 4.116 11.797 4.860 -0.3085 -1.0116 -0.9745 2045TIP3 H262710 4.228 11.801 4.962 -0.2240 1.3130 -1.0989 2046TIP3 OH262711 2.313 6.098 11.592 0.0283 0.2418 0.2708 2046TIP3 H162712 2.292 6.021 11.646 0.4319 0.4612 0.7481 2046TIP3 H262713 2.379 6.067 11.530 -0.9798 -0.2051 -0.6052 2047TIP3 OH262714 4.903 8.671 9.242 0.1318 -0.3361 -0.0831 2047TIP3 H162715 4.828 8.729 9.229 -0.1347 -0.7270 -0.3488 2047TIP3 H262716 4.868 8.584 9.224 0.1557 -0.7549 1.7191 2048TIP3 OH262717 5.844 6.030 9.929 -0.2420 0.0643 -0.3839 2048TIP3 H162718 5.844 6.023 9.834 -0.7244 0.0160 -0.3833 2048TIP3 H262719 5.762 6.075 9.951 0.2101 0.7324 -0.0342 2049TIP3 OH262720 1.479 0.679 10.733 -0.1405 0.1355 -0.4011 2049TIP3 H162721 1.464 0.774 10.738 -1.2081 -0.0571 0.5183 2049TIP3 H262722 1.562 0.666 10.779 0.2043 0.6550 -0.8550 2050TIP3 OH262723 6.321 4.678 0.470 -0.3604 0.1042 0.0422 2050TIP3 H162724 6.322 4.707 0.562 3.8715 0.1373 0.1520 2050TIP3 H262725 6.372 4.597 0.470 -1.1020 -0.4299 -2.1926 2051TIP3 OH262726 1.259 7.082 8.948 -0.0366 0.1034 -0.2358 2051TIP3 H162727 1.352 7.101 8.944 -0.0499 0.3596 0.5183 2051TIP3 H262728 1.217 7.156 8.905 0.0753 0.3068 0.0037 2052TIP3 OH262729 9.281 4.759 0.009 -0.1012 0.2845 -0.1888 2052TIP3 H162730 9.277 4.793 0.099 -0.6138 0.2796 -0.2103 2052TIP3 H262731 9.279 4.664 0.019 -1.3242 0.2887 -0.2537 2053TIP3 OH262732 9.545 2.360 3.422 0.3931 0.1242 -0.1215 2053TIP3 H162733 9.603 2.387 3.494 0.0064 -1.3963 0.8174 2053TIP3 H262734 9.461 2.341 3.465 0.2236 -1.0379 -0.9227 2054TIP3 OH262735 7.695 3.003 9.972 -0.2419 0.0352 0.5403 2054TIP3 H162736 7.769 3.009 9.912 -0.3065 -0.0200 0.4554 2054TIP3 H262737 7.735 3.006 10.059 -0.2314 1.2842 0.5154 2055TIP3 OH262738 4.052 11.547 4.417 -0.5892 -0.2728 -0.5681 2055TIP3 H162739 4.007 11.466 4.390 0.0247 -1.6281 2.1290 2055TIP3 H262740 3.996 11.585 4.484 -0.0896 0.7019 -0.6853 2056TIP3 OH262741 6.595 1.936 2.337 0.2821 -0.1533 -0.3598 2056TIP3 H162742 6.624 1.845 2.325 1.6835 0.2070 0.1159 2056TIP3 H262743 6.499 1.931 2.333 0.2954 -1.7475 0.2665 2057TIP3 OH262744 6.929 7.286 12.669 -0.2851 -0.2410 0.7198 2057TIP3 H162745 7.006 7.340 12.649 1.1955 -2.7133 -0.7356 2057TIP3 H262746 6.896 7.321 12.752 1.9082 1.4279 0.9860 2058TIP3 OH262747 2.897 10.250 0.913 -0.5108 0.1393 0.5342 2058TIP3 H162748 2.941 10.266 0.829 -0.1845 -0.0133 0.6746 2058TIP3 H262749 2.957 10.191 0.960 -0.8479 -0.0355 0.7426 2059TIP3 OH262750 2.047 2.791 10.540 -0.2576 -0.3129 -0.5819 2059TIP3 H162751 2.107 2.721 10.564 -0.1972 -0.8023 -2.0894 2059TIP3 H262752 2.018 2.770 10.452 -0.1505 1.6156 -1.1406 2060TIP3 OH262753 5.535 5.146 0.941 0.2704 0.2992 -0.1172 2060TIP3 H162754 5.535 5.159 0.847 -1.1311 0.1283 -0.1567 2060TIP3 H262755 5.490 5.222 0.977 0.2175 0.0526 0.3582 2061TIP3 OH262756 6.677 2.956 0.533 0.4059 0.0772 0.1725 2061TIP3 H162757 6.712 3.020 0.471 -1.0831 1.9306 1.1555 2061TIP3 H262758 6.595 2.927 0.493 -0.2139 0.7664 0.9057 2062TIP3 OH262759 3.315 7.909 11.908 0.3609 0.2583 0.3640 2062TIP3 H162760 3.405 7.940 11.904 -0.0715 1.7286 1.4632 2062TIP3 H262761 3.265 7.976 11.862 -0.0288 -1.4114 -1.8554 2063TIP3 OH262762 9.958 5.929 12.714 0.3411 0.0353 -0.4497 2063TIP3 H162763 10.003 5.951 12.795 0.4543 -0.8984 -0.2428 2063TIP3 H262764 9.884 5.988 12.710 0.7457 0.5825 -0.0378 2064TIP3 OH262765 8.783 8.573 3.354 0.0577 0.0612 0.4503 2064TIP3 H162766 8.729 8.549 3.279 -1.3629 1.0835 1.0953 2064TIP3 H262767 8.832 8.649 3.325 -1.3666 1.1907 0.8704 2065TIP3 OH262768 9.451 2.767 9.957 0.4448 0.0328 -0.1642 2065TIP3 H162769 9.425 2.700 10.020 -0.3576 0.7342 0.2571 2065TIP3 H262770 9.484 2.839 10.011 0.4976 0.3210 -0.5777 2066TIP3 OH262771 8.548 4.417 10.728 -0.7098 -0.4629 -0.1105 2066TIP3 H162772 8.472 4.397 10.674 1.0454 -3.8363 -1.5948 2066TIP3 H262773 8.577 4.332 10.762 2.2929 0.6843 0.5150 2067TIP3 OH262774 3.672 3.898 11.379 -0.4474 -0.1414 0.3383 2067TIP3 H162775 3.679 3.940 11.293 -1.9620 -1.3334 -0.4059 2067TIP3 H262776 3.604 3.832 11.369 1.3311 -2.3333 1.6473 2068TIP3 OH262777 11.320 4.716 3.616 0.3987 0.2550 1.0240 2068TIP3 H162778 11.298 4.771 3.691 -0.8795 -1.4214 1.9453 2068TIP3 H262779 11.316 4.626 3.649 0.4006 -0.5057 -0.8902 2069TIP3 OH262780 11.610 1.698 5.089 0.5929 0.1607 -0.2120 2069TIP3 H162781 11.599 1.778 5.141 -0.2602 -0.3943 0.5003 2069TIP3 H262782 11.526 1.689 5.043 -0.0799 -1.3625 1.2351 2070TIP3 OH262783 8.468 4.874 12.730 -0.3591 -0.5830 -0.0365 2070TIP3 H162784 8.453 4.880 12.636 1.1462 0.4202 -0.2371 2070TIP3 H262785 8.454 4.962 12.763 -0.8686 -0.9250 0.7036 2071TIP3 OH262786 9.590 8.496 12.095 -0.1723 0.2120 -0.6276 2071TIP3 H162787 9.598 8.590 12.081 2.9522 0.4117 1.4246 2071TIP3 H262788 9.530 8.487 12.169 0.8004 0.7646 0.2520 2072TIP3 OH262789 7.599 7.477 10.764 0.1274 -0.5982 0.3848 2072TIP3 H162790 7.517 7.427 10.762 0.5694 -1.4968 2.5015 2072TIP3 H262791 7.660 7.425 10.712 0.9012 -3.0312 3.4266 2073TIP3 OH262792 7.493 8.046 3.030 -0.2769 -0.0571 0.0139 2073TIP3 H162793 7.521 7.958 3.055 -0.9407 0.1877 1.8064 2073TIP3 H262794 7.552 8.105 3.077 -0.1018 0.4672 -0.8368 2074TIP3 OH262795 2.439 0.316 0.985 0.1795 -0.1617 -0.3931 2074TIP3 H162796 2.442 0.374 0.909 -1.1634 0.1773 -0.2169 2074TIP3 H262797 2.488 0.362 1.053 -1.6419 1.2783 0.0361 2075TIP3 OH262798 7.795 1.803 3.197 0.6651 0.0200 0.2229 2075TIP3 H162799 7.853 1.868 3.236 0.5103 -0.0452 0.5622 2075TIP3 H262800 7.852 1.728 3.178 0.9537 0.4497 -0.6719 2076TIP3 OH262801 1.106 2.312 9.571 0.0380 -0.5750 -0.0403 2076TIP3 H162802 1.098 2.290 9.479 1.0699 -0.0369 -0.2723 2076TIP3 H262803 1.127 2.229 9.614 2.0954 -0.4173 -0.6542 2077TIP3 OH262804 8.650 5.966 3.862 0.4735 0.7931 0.2962 2077TIP3 H162805 8.670 5.913 3.784 1.1927 1.0543 0.2941 2077TIP3 H262806 8.570 5.928 3.896 0.0894 0.7312 -0.6331 2078TIP3 OH262807 3.018 5.396 3.548 -0.2393 0.3196 -0.1140 2078TIP3 H162808 3.036 5.488 3.525 -3.7499 0.8492 -1.3568 2078TIP3 H262809 3.023 5.349 3.465 -1.5830 0.0139 -0.0363 2079TIP3 OH262810 7.353 8.647 0.013 1.1482 -0.0577 0.4507 2079TIP3 H162811 7.363 8.552 0.008 -0.5636 -0.2978 0.9736 2079TIP3 H262812 7.418 8.674 0.078 0.7015 -1.0666 1.3542 2080TIP3 OH262813 5.351 3.237 3.427 -0.1414 0.2696 0.1319 2080TIP3 H162814 5.377 3.187 3.505 0.2598 -0.1961 -0.2873 2080TIP3 H262815 5.393 3.322 3.437 2.0196 -0.6169 -0.7480 2081TIP3 OH262816 9.791 2.885 9.494 0.2706 0.5878 0.5142 2081TIP3 H162817 9.729 2.829 9.448 0.2800 -0.1681 1.3919 2081TIP3 H262818 9.800 2.962 9.438 0.3696 -0.3384 -0.7831 2082TIP3 OH262819 8.862 3.407 11.846 0.1672 -0.7050 0.1354 2082TIP3 H162820 8.817 3.469 11.788 -0.5767 -1.5393 -0.2093 2082TIP3 H262821 8.805 3.401 11.923 -0.4093 -1.8592 -0.3537 2083TIP3 OH262822 8.143 3.940 10.105 -0.5293 -0.1525 0.0679 2083TIP3 H162823 8.080 3.930 10.177 0.7870 1.1789 1.5064 2083TIP3 H262824 8.226 3.908 10.142 0.3080 1.1418 -0.6193 2084TIP3 OH262825 4.871 7.761 1.251 0.4417 0.4045 -0.2894 2084TIP3 H162826 4.932 7.736 1.183 -1.0938 0.4969 -1.7680 2084TIP3 H262827 4.817 7.683 1.266 -1.1485 1.2255 -1.3717 2085TIP3 OH262828 1.235 2.130 10.166 0.1176 -0.3327 0.6791 2085TIP3 H162829 1.154 2.169 10.198 -1.2022 -2.3236 -0.0873 2085TIP3 H262830 1.236 2.148 10.072 0.1566 -0.9704 0.5514 2086TIP3 OH262831 1.619 6.732 3.269 0.3847 0.9365 0.2888 2086TIP3 H162832 1.542 6.756 3.321 0.2334 0.1288 0.4548 2086TIP3 H262833 1.629 6.638 3.285 1.9111 1.1835 0.9415 2087TIP3 OH262834 0.022 10.308 10.074 0.2588 0.4040 0.5304 2087TIP3 H162835 0.071 10.378 10.116 1.1183 0.3465 -0.3485 2087TIP3 H262836 -0.036 10.275 10.143 1.3046 0.6042 1.5373 2088TIP3 OH262837 9.096 5.575 12.727 0.4442 0.2091 -0.0178 2088TIP3 H162838 9.065 5.665 12.732 1.0678 0.3960 0.4731 2088TIP3 H262839 9.098 5.545 12.817 -0.5875 -0.5878 -0.2391 2089TIP3 OH262840 10.407 2.784 12.426 -0.2058 -0.4434 -0.2851 2089TIP3 H162841 10.383 2.829 12.345 1.4160 -0.7055 -0.9510 2089TIP3 H262842 10.348 2.820 12.492 0.3623 1.9694 -0.9824 2090TIP3 OH262843 2.318 4.992 0.467 0.5871 -0.4929 0.3559 2090TIP3 H162844 2.277 4.917 0.510 1.0106 -0.1854 1.3369 2090TIP3 H262845 2.282 4.992 0.378 -1.0993 -0.5499 1.0004 2091TIP3 OH262846 6.537 11.448 0.595 -0.1806 0.4190 -0.4636 2091TIP3 H162847 6.443 11.430 0.591 -0.2653 0.5105 0.7026 2091TIP3 H262848 6.545 11.538 0.563 -0.5506 0.5634 -0.1646 2092TIP3 OH262849 10.377 2.325 1.585 -0.4959 -0.2211 0.0763 2092TIP3 H162850 10.359 2.388 1.516 1.7048 -0.1900 -0.5591 2092TIP3 H262851 10.330 2.246 1.559 -2.7527 0.8839 0.5468 2093TIP3 OH262852 7.706 0.480 9.332 -0.2775 -0.2842 -0.6504 2093TIP3 H162853 7.653 0.489 9.411 -0.0204 -0.3562 -0.4693 2093TIP3 H262854 7.665 0.540 9.269 1.2834 2.0881 0.4637 2094TIP3 OH262855 8.779 1.545 0.657 -0.3721 -0.3445 -0.1993 2094TIP3 H162856 8.807 1.544 0.748 -0.0364 0.9558 -0.2676 2094TIP3 H262857 8.851 1.587 0.610 0.4265 -2.8728 -1.4326 2095TIP3 OH262858 3.688 0.205 10.027 -0.3297 -0.0942 -0.2003 2095TIP3 H162859 3.724 0.257 10.099 -0.6701 -2.2954 1.6459 2095TIP3 H262860 3.761 0.197 9.965 -0.1540 2.1743 -0.3842 2096TIP3 OH262861 8.220 9.543 4.076 0.6497 -0.1671 0.0817 2096TIP3 H162862 8.283 9.473 4.059 -1.1511 -2.2145 1.1527 2096TIP3 H262863 8.260 9.596 4.145 2.2092 0.0889 -0.9871 2097TIP3 OH262864 2.651 6.432 2.254 0.1400 0.6003 -0.1009 2097TIP3 H162865 2.729 6.383 2.277 -0.1457 -0.0568 -0.5070 2097TIP3 H262866 2.673 6.523 2.273 0.6287 0.3037 0.7846 2098TIP3 OH262867 10.474 0.585 9.594 0.1183 -0.1332 0.1689 2098TIP3 H162868 10.519 0.623 9.518 -1.4166 0.6326 -0.4044 2098TIP3 H262869 10.406 0.649 9.616 -0.1906 -0.8774 1.4966 2099TIP3 OH262870 10.251 9.511 1.660 -0.6081 0.4022 0.2276 2099TIP3 H162871 10.261 9.566 1.737 -1.5826 0.6386 0.2050 2099TIP3 H262872 10.193 9.440 1.688 -0.3410 0.0581 -0.0744 2100TIP3 OH262873 0.671 6.028 3.777 -0.1041 0.2138 0.3443 2100TIP3 H162874 0.735 6.014 3.707 -0.5570 0.0242 -0.0379 2100TIP3 H262875 0.588 6.043 3.732 -0.4710 -0.2464 0.8399 2101TIP3 OH262876 0.490 9.859 0.223 -0.3539 0.2189 0.3898 2101TIP3 H162877 0.559 9.924 0.223 -1.6317 1.6354 1.0149 2101TIP3 H262878 0.475 9.839 0.316 -1.0891 0.2876 0.2955 2102TIP3 OH262879 7.663 3.652 12.499 -0.5000 0.0345 0.2879 2102TIP3 H162880 7.735 3.620 12.554 -1.3219 0.1456 1.4790 2102TIP3 H262881 7.584 3.618 12.541 -1.1633 0.0695 -0.8878 2103TIP3 OH262882 4.686 2.853 1.559 0.5386 1.1702 -0.0451 2103TIP3 H162883 4.667 2.945 1.542 -0.3090 0.7453 -1.5703 2103TIP3 H262884 4.601 2.814 1.579 0.9760 0.8209 1.2093 2104TIP3 OH262885 7.745 9.031 0.555 0.4299 0.0033 -1.0037 2104TIP3 H162886 7.832 9.055 0.586 -0.1525 1.1200 -0.1716 2104TIP3 H262887 7.694 9.112 0.562 -0.2802 -0.2249 -2.9626 2105TIP3 OH262888 10.436 4.747 3.066 0.1569 0.2754 0.1598 2105TIP3 H162889 10.444 4.843 3.069 0.2106 0.2716 2.4698 2105TIP3 H262890 10.367 4.730 3.002 0.9613 1.7689 -1.1825 2106TIP3 OH262891 7.885 8.404 8.850 0.1400 -0.2790 -0.3030 2106TIP3 H162892 7.859 8.474 8.791 0.9310 -1.0452 -1.5905 2106TIP3 H262893 7.870 8.323 8.801 -1.0132 -1.0752 1.2493 2107TIP3 OH262894 6.068 10.908 13.054 0.2712 -0.2450 0.4320 2107TIP3 H162895 6.094 10.825 13.093 -0.3547 0.3939 2.3199 2107TIP3 H262896 5.987 10.887 13.007 0.5435 -0.8535 0.2207 2108TIP3 OH262897 11.608 11.548 8.882 -0.3994 0.3718 -0.2388 2108TIP3 H162898 11.599 11.541 8.787 -1.3319 -0.1310 -0.1320 2108TIP3 H262899 11.671 11.619 8.896 2.2380 -1.6312 -1.2594 2109TIP3 OH262900 5.116 4.518 0.348 0.4948 -0.9219 0.2722 2109TIP3 H162901 5.159 4.441 0.384 2.0498 0.1148 0.7683 2109TIP3 H262902 5.188 4.577 0.324 -0.6289 0.3743 -0.0881 2110TIP3 OH262903 3.491 2.376 11.437 -0.4300 -0.3426 -0.3793 2110TIP3 H162904 3.471 2.384 11.343 -0.9416 -1.1342 -0.3507 2110TIP3 H262905 3.585 2.362 11.440 -0.0373 1.8836 -0.6261 2111TIP3 OH262906 5.337 4.951 3.369 -0.5552 -0.7512 -0.9950 2111TIP3 H162907 5.413 5.003 3.393 -0.3455 -1.5962 0.2462 2111TIP3 H262908 5.270 5.016 3.345 0.0287 0.0440 -0.5065 2112TIP3 OH262909 2.111 6.405 3.112 -0.2261 0.3692 0.4268 2112TIP3 H162910 2.120 6.440 3.201 1.8879 0.9406 0.0378 2112TIP3 H262911 2.189 6.351 3.100 -0.1044 0.8870 -1.3177 2113TIP3 OH262912 10.277 6.789 9.738 0.1553 -0.4425 0.8684 2113TIP3 H162913 10.265 6.881 9.714 -1.6540 -0.3358 1.9879 2113TIP3 H262914 10.355 6.761 9.690 0.4376 1.5239 0.1089 2114TIP3 OH262915 0.036 3.114 11.282 -0.1268 0.0282 -0.2316 2114TIP3 H162916 -0.018 3.059 11.339 -0.5259 1.4867 0.8826 2114TIP3 H262917 0.110 3.141 11.337 -0.4590 1.3756 -0.3945 2115TIP3 OH262918 10.722 1.790 10.594 -0.4208 0.3678 -0.4149 2115TIP3 H162919 10.788 1.858 10.584 0.1543 -0.0613 0.3039 2115TIP3 H262920 10.652 1.831 10.645 0.1647 0.2955 0.4869 2116TIP3 OH262921 3.756 3.649 4.972 -0.4494 -0.6994 -0.1497 2116TIP3 H162922 3.849 3.667 4.962 -0.1615 -0.9878 1.6858 2116TIP3 H262923 3.715 3.734 4.984 -0.2940 -0.6334 -0.0908 2117TIP3 OH262924 4.407 11.583 2.729 -0.4652 -0.3115 0.3110 2117TIP3 H162925 4.482 11.640 2.746 1.4944 -2.0212 -1.9474 2117TIP3 H262926 4.346 11.637 2.679 0.5974 0.3211 -0.3321 2118TIP3 OH262927 6.687 7.146 9.964 0.4613 -0.1925 0.1159 2118TIP3 H162928 6.697 7.163 10.058 0.8917 -1.2509 0.2691 2118TIP3 H262929 6.768 7.180 9.925 0.4615 -0.1271 0.1726 2119TIP3 OH262930 11.179 2.554 3.165 -0.1807 -0.1192 0.4178 2119TIP3 H162931 11.090 2.535 3.194 -0.3787 1.2986 0.8225 2119TIP3 H262932 11.200 2.638 3.205 0.7171 0.3975 -1.0682 2120TIP3 OH262933 1.152 8.384 3.430 0.3145 0.7855 -0.4518 2120TIP3 H162934 1.116 8.454 3.484 -0.9840 -0.0485 -0.1686 2120TIP3 H262935 1.075 8.344 3.390 1.1811 0.7157 -2.1013 2121TIP3 OH262936 6.068 0.687 9.642 0.2512 0.1364 -0.2257 2121TIP3 H162937 6.128 0.761 9.654 -0.8847 1.5454 -2.4737 2121TIP3 H262938 6.009 0.692 9.717 -0.4246 2.2067 -0.8175 2122TIP3 OH262939 4.868 0.385 12.149 0.1914 -0.0567 0.2710 2122TIP3 H162940 4.870 0.440 12.227 -0.8360 1.1565 -0.5147 2122TIP3 H262941 4.786 0.336 12.156 -0.6282 1.1008 -0.6779 2123TIP3 OH262942 1.946 5.818 11.670 0.5062 -0.6162 0.7498 2123TIP3 H162943 1.959 5.801 11.577 1.3695 1.1015 0.5085 2123TIP3 H262944 1.936 5.732 11.710 2.8319 -1.5739 -0.5411 2124TIP3 OH262945 11.766 6.391 0.127 0.5783 0.6386 0.3695 2124TIP3 H162946 11.792 6.457 0.190 1.5142 -1.2447 2.0905 2124TIP3 H262947 11.730 6.320 0.180 -0.3658 -0.2698 -1.3829 2125TIP3 OH262948 11.173 9.499 8.929 0.1750 -0.5486 0.5903 2125TIP3 H162949 11.240 9.524 8.993 -2.5921 -1.6000 4.2266 2125TIP3 H262950 11.160 9.578 8.877 3.9799 -0.2495 -0.2279 2126TIP3 OH262951 2.052 10.017 3.889 -0.0210 -0.4348 -0.2289 2126TIP3 H162952 2.100 9.940 3.917 1.3088 0.8207 1.0940 2126TIP3 H262953 2.058 10.015 3.793 2.9268 -0.2472 -0.1544 2127TIP3 OH262954 3.476 10.414 4.248 -0.6298 -0.1400 -0.2108 2127TIP3 H162955 3.485 10.347 4.315 0.7283 0.5580 0.3571 2127TIP3 H262956 3.500 10.370 4.166 0.9645 -0.2239 0.2589 2128TIP3 OH262957 11.161 8.772 4.252 -0.2103 0.0332 0.1780 2128TIP3 H162958 11.067 8.763 4.264 0.0003 -1.4810 0.7873 2128TIP3 H262959 11.198 8.767 4.340 0.4206 1.0252 -0.0161 2129TIP3 OH262960 2.656 11.736 11.227 -0.0217 -0.7707 -0.0438 2129TIP3 H162961 2.609 11.741 11.144 -1.1212 0.4522 0.6151 2129TIP3 H262962 2.747 11.758 11.205 -0.1793 -1.0466 -1.0034 2130TIP3 OH262963 2.427 10.671 9.785 0.1398 0.3631 0.2353 2130TIP3 H162964 2.418 10.577 9.800 1.7610 0.0601 -0.3972 2130TIP3 H262965 2.402 10.711 9.868 1.7177 -0.7985 1.3298 2131TIP3 OH262966 0.708 6.448 10.872 0.4658 -0.2044 0.2049 2131TIP3 H162967 0.638 6.506 10.902 1.2696 0.5392 0.6949 2131TIP3 H262968 0.663 6.381 10.821 -0.3933 1.3739 -1.1945 2132TIP3 OH262969 2.411 11.478 0.864 0.4750 -0.0450 0.6324 2132TIP3 H162970 2.475 11.524 0.810 0.7153 -1.6162 -0.5185 2132TIP3 H262971 2.335 11.536 0.868 2.5673 2.8237 3.7406 2133TIP3 OH262972 9.361 7.378 10.539 0.1163 -0.8359 0.7058 2133TIP3 H162973 9.437 7.343 10.493 1.8568 3.2146 0.0283 2133TIP3 H262974 9.315 7.430 10.473 -0.4453 0.6455 2.1800 2134TIP3 OH262975 7.575 9.069 0.072 -0.3269 -0.0780 0.4760 2134TIP3 H162976 7.657 9.107 0.102 0.6473 -0.4169 -1.5688 2134TIP3 H262977 7.600 8.984 0.036 -1.3530 0.3482 -1.3573 2135TIP3 OH262978 9.940 6.401 8.555 0.4340 0.4971 -0.1663 2135TIP3 H162979 9.894 6.331 8.602 0.3732 -0.4825 -1.6222 2135TIP3 H262980 10.030 6.370 8.548 -0.3108 -1.4550 -4.2165 2136TIP3 OH262981 5.647 3.699 4.898 -0.6468 -0.2861 0.0772 2136TIP3 H162982 5.647 3.754 4.820 -2.5518 -0.9724 -0.4710 2136TIP3 H262983 5.669 3.758 4.970 -0.4574 0.6969 -0.7723 2137TIP3 OH262984 2.995 5.418 10.153 0.2670 0.3955 0.0775 2137TIP3 H162985 3.066 5.361 10.183 -0.0910 -0.5174 -0.7340 2137TIP3 H262986 3.010 5.501 10.198 0.3096 -0.5861 1.9744 2138TIP3 OH262987 3.233 11.668 11.507 -0.1263 -0.2293 -0.1352 2138TIP3 H162988 3.253 11.575 11.506 3.4247 0.2810 2.8353 2138TIP3 H262989 3.180 11.680 11.585 -1.4715 0.1718 -1.0767 2139TIP3 OH262990 2.400 10.705 0.752 0.3459 -0.0717 0.2142 2139TIP3 H162991 2.422 10.677 0.663 0.6380 0.5703 0.0805 2139TIP3 H262992 2.315 10.749 0.743 -0.2159 -1.0651 0.4586 2140TIP3 OH262993 9.729 1.042 1.318 -0.5191 0.1451 0.0841 2140TIP3 H162994 9.758 1.130 1.291 0.3450 0.4104 1.7415 2140TIP3 H262995 9.734 0.990 1.238 0.7979 1.1650 -0.5394 2141TIP3 OH262996 11.202 8.933 10.401 0.2685 -0.2885 0.0147 2141TIP3 H162997 11.178 8.845 10.371 0.6658 -0.4161 0.0659 2141TIP3 H262998 11.258 8.968 10.331 0.6311 -0.3214 0.2859 2142TIP3 OH262999 9.985 1.152 11.881 -0.4454 -0.4826 -0.5238 2142TIP3 H163000 9.963 1.235 11.839 0.1457 -0.0295 0.0335 2142TIP3 H263001 10.006 1.094 11.808 0.9973 0.4217 -0.8832 2143TIP3 OH263002 3.292 0.132 0.591 -0.5861 0.6358 0.4802 2143TIP3 H163003 3.204 0.107 0.562 -0.7734 1.3337 0.4255 2143TIP3 H263004 3.350 0.066 0.552 -1.0731 0.2300 0.4354 2144TIP3 OH263005 3.626 7.602 3.115 -0.2606 0.3690 0.5852 2144TIP3 H163006 3.647 7.685 3.073 0.6310 0.4852 1.2371 2144TIP3 H263007 3.615 7.540 3.042 0.0750 0.8269 0.1381 2145TIP3 OH263008 9.409 2.449 9.761 0.3347 0.7701 -0.1918 2145TIP3 H163009 9.378 2.483 9.846 -1.7778 0.4098 -0.7648 2145TIP3 H263010 9.394 2.355 9.766 0.3734 0.7244 -0.8965 2146TIP3 OH263011 3.626 4.590 13.034 -0.2570 0.2705 0.2865 2146TIP3 H163012 3.617 4.606 12.940 5.1079 2.2251 -0.2326 2146TIP3 H263013 3.638 4.495 13.041 -0.0282 0.1718 -1.1380 2147TIP3 OH263014 7.147 8.933 5.405 -0.4570 -0.4664 -0.1165 2147TIP3 H163015 7.092 8.890 5.339 -0.1957 0.2704 -0.8362 2147TIP3 H263016 7.138 8.879 5.483 1.1373 -2.7922 -1.4134 2148TIP3 OH263017 8.551 8.728 0.242 0.1645 -0.0008 0.4842 2148TIP3 H163018 8.538 8.639 0.276 0.0139 -0.7074 -1.3559 2148TIP3 H263019 8.464 8.758 0.218 0.3578 0.1878 0.0107 2149TIP3 OH263020 10.772 9.145 2.386 0.0926 0.1577 0.1697 2149TIP3 H163021 10.734 9.216 2.334 1.9886 0.3557 -1.0420 2149TIP3 H263022 10.731 9.153 2.472 -0.9746 1.6499 -0.4374 2150TIP3 OH263023 5.638 8.598 2.718 -0.0090 0.0773 -0.0408 2150TIP3 H163024 5.646 8.515 2.765 -1.9055 -0.0312 0.1902 2150TIP3 H263025 5.634 8.573 2.626 1.0104 0.0600 -0.0875 2151TIP3 OH263026 6.885 8.541 1.291 0.0130 -0.1561 0.2009 2151TIP3 H163027 6.894 8.448 1.271 0.0666 0.2397 -1.9180 2151TIP3 H263028 6.823 8.573 1.224 -1.3265 1.0193 1.9156 2152TIP3 OH263029 0.830 4.256 9.203 -0.1603 0.4045 0.3965 2152TIP3 H163030 0.855 4.256 9.111 -0.9815 -0.6423 0.1581 2152TIP3 H263031 0.738 4.228 9.204 0.7999 -3.3321 1.7131 2153TIP3 OH263032 3.475 0.908 8.488 0.0098 -0.7536 0.3123 2153TIP3 H163033 3.518 0.915 8.403 -1.6350 0.5559 -0.4795 2153TIP3 H263034 3.400 0.850 8.472 -0.3855 -0.3932 0.8130 2154TIP3 OH263035 9.138 0.393 0.249 -0.2777 0.1170 0.3871 2154TIP3 H163036 9.132 0.302 0.278 1.9939 -1.3707 -3.1284 2154TIP3 H263037 9.075 0.399 0.177 -1.0995 1.6806 1.1961 2155TIP3 OH263038 8.407 0.411 11.387 0.5702 0.4657 -0.3027 2155TIP3 H163039 8.320 0.415 11.427 0.1811 0.7583 -1.1639 2155TIP3 H263040 8.444 0.329 11.420 -0.4393 -0.1811 -0.7357 2156TIP3 OH263041 10.544 6.934 12.664 0.1375 -0.3427 0.1724 2156TIP3 H163042 10.460 6.893 12.646 0.0418 0.4937 -1.5450 2156TIP3 H263043 10.530 7.027 12.644 1.1691 0.0125 0.9742 2157TIP3 OH263044 5.450 11.229 2.143 0.3276 -0.3095 0.0861 2157TIP3 H163045 5.524 11.168 2.141 -1.0963 -2.1339 0.3771 2157TIP3 H263046 5.483 11.305 2.191 3.1065 0.5287 -2.8046 2158TIP3 OH263047 9.070 3.552 4.784 0.1657 0.2754 0.3212 2158TIP3 H163048 9.135 3.552 4.715 0.9875 -2.2959 0.9683 2158TIP3 H263049 9.006 3.617 4.757 1.9833 1.4878 -1.3121 2159TIP3 OH263050 2.866 5.231 2.345 0.4081 -0.1946 0.3510 2159TIP3 H163051 2.917 5.306 2.376 0.3933 -0.8026 1.9699 2159TIP3 H263052 2.776 5.251 2.371 -0.0095 0.2924 -1.3591 2160TIP3 OH263053 0.232 6.921 10.138 -0.3554 -0.1110 0.1183 2160TIP3 H163054 0.221 6.999 10.193 -1.2867 -0.7535 0.8929 2160TIP3 H263055 0.312 6.880 10.170 0.7437 1.0620 -1.0122 2161TIP3 OH263056 6.148 10.726 0.936 0.2146 -0.2512 0.1877 2161TIP3 H163057 6.085 10.656 0.955 1.6276 -1.7101 -0.2814 2161TIP3 H263058 6.211 10.685 0.877 1.6378 1.1375 0.7019 2162TIP3 OH263059 8.188 9.813 12.475 -1.3229 -0.1465 0.5113 2162TIP3 H163060 8.099 9.845 12.491 -1.7516 -0.9775 -0.1150 2162TIP3 H263061 8.176 9.735 12.420 -0.2283 -0.5106 0.7584 2163TIP3 OH263062 1.369 10.503 8.736 0.9414 -0.0899 0.2580 2163TIP3 H163063 1.459 10.489 8.709 0.2481 -0.4122 -2.1058 2163TIP3 H263064 1.358 10.598 8.738 0.5359 -0.0001 -2.6367 2164TIP3 OH263065 7.636 7.621 12.289 0.0747 -0.0125 -0.4426 2164TIP3 H163066 7.698 7.679 12.333 -0.4438 -0.4214 0.8961 2164TIP3 H263067 7.590 7.577 12.361 1.1992 -2.9068 -1.3420 2165TIP3 OH263068 4.867 5.156 3.852 0.5133 -0.1797 -0.3806 2165TIP3 H163069 4.901 5.095 3.917 1.4626 0.0953 -0.6105 2165TIP3 H263070 4.782 5.119 3.827 0.5877 -0.8194 0.2760 2166TIP3 OH263071 4.440 3.660 2.967 0.6720 0.2207 0.0291 2166TIP3 H163072 4.360 3.612 2.989 1.4255 -0.9773 0.2398 2166TIP3 H263073 4.458 3.636 2.876 1.0444 0.1114 0.1297 2167TIP3 OH263074 4.096 2.561 2.792 0.2264 0.6391 0.3248 2167TIP3 H163075 4.052 2.641 2.764 -1.4601 -0.5304 -0.4991 2167TIP3 H263076 4.025 2.503 2.820 1.1701 -1.3868 -1.2244 2168TIP3 OH263077 1.217 11.622 10.880 0.7321 -0.1249 0.7556 2168TIP3 H163078 1.308 11.608 10.853 0.3270 0.9163 -1.3746 2168TIP3 H263079 1.194 11.707 10.842 -1.3337 -0.6759 0.6472 2169TIP3 OH263080 4.790 11.376 2.320 0.1033 0.3588 0.2289 2169TIP3 H163081 4.844 11.455 2.330 1.1398 -0.2663 -0.2061 2169TIP3 H263082 4.847 11.314 2.274 -0.6622 -0.6769 0.6340 2170TIP3 OH263083 9.167 5.976 8.922 0.1109 -0.3695 -0.3249 2170TIP3 H163084 9.137 5.899 8.873 -0.5600 -2.3161 2.8868 2170TIP3 H263085 9.260 5.959 8.940 0.2092 0.0516 -0.4058 2171TIP3 OH263086 11.566 10.623 2.635 -0.4261 -0.1165 0.5278 2171TIP3 H163087 11.660 10.640 2.627 -0.4471 0.7194 1.7491 2171TIP3 H263088 11.557 10.579 2.720 -1.0868 -0.7528 0.1434 2172TIP3 OH263089 0.930 6.746 2.889 0.7208 -0.3468 -0.6192 2172TIP3 H163090 0.923 6.831 2.932 4.1712 1.7101 -3.5290 2172TIP3 H263091 0.889 6.760 2.803 0.2700 -2.0822 -0.7219 2173TIP3 OH263092 1.660 2.227 3.021 -0.4916 0.3504 -0.1177 2173TIP3 H163093 1.719 2.299 3.002 -0.2571 -0.1703 -1.4840 2173TIP3 H263094 1.709 2.170 3.080 -0.1325 0.6010 -0.1751 2174TIP3 OH263095 4.383 6.540 11.509 -0.5245 0.0772 -0.2633 2174TIP3 H163096 4.442 6.481 11.464 1.4318 2.1377 -0.5633 2174TIP3 H263097 4.417 6.545 11.599 -0.9879 0.3505 -0.0942 2175TIP3 OH263098 4.911 5.408 12.499 -0.2605 -0.1109 -0.0915 2175TIP3 H163099 4.875 5.319 12.499 1.1636 -0.8849 3.7692 2175TIP3 H263100 4.840 5.461 12.536 -0.2123 -0.1485 0.0569 2176TIP3 OH263101 0.028 -0.022 1.096 -0.1045 0.2593 0.4738 2176TIP3 H163102 0.072 0.056 1.131 2.7529 -1.0472 0.0698 2176TIP3 H263103 0.048 -0.020 1.003 -0.9378 -0.4086 0.2725 2177TIP3 OH263104 7.473 6.104 9.860 -0.0020 -0.2618 0.5103 2177TIP3 H163105 7.465 6.199 9.857 0.8825 -0.0951 2.1132 2177TIP3 H263106 7.529 6.082 9.786 2.3125 0.8466 1.8131 2178TIP3 OH263107 9.845 4.782 12.428 0.4596 0.2329 -0.6972 2178TIP3 H163108 9.759 4.788 12.387 0.6433 -0.6929 -1.2468 2178TIP3 H263109 9.848 4.695 12.468 0.5186 0.8908 0.7912 2179TIP3 OH263110 3.481 9.192 11.394 -0.0228 -0.2104 0.0478 2179TIP3 H163111 3.551 9.239 11.347 -0.7573 -0.6936 -1.6103 2179TIP3 H263112 3.439 9.260 11.447 -0.5851 0.9199 -1.7241 2180TIP3 OH263113 11.152 1.985 11.421 -0.4964 -0.1068 0.4652 2180TIP3 H163114 11.090 1.959 11.490 -0.9653 -2.0180 -0.6129 2180TIP3 H263115 11.227 1.927 11.433 -0.2056 0.1386 -0.1158 2181TIP3 OH263116 3.760 10.018 1.921 -0.0561 0.2727 0.2938 2181TIP3 H163117 3.837 10.057 1.879 -0.5451 0.3767 -0.5307 2181TIP3 H263118 3.768 10.042 2.013 0.5546 0.8425 0.1003 2182TIP3 OH263119 10.809 1.009 1.185 -0.1720 0.0071 0.7295 2182TIP3 H163120 10.881 1.015 1.247 0.3145 0.0409 0.1730 2182TIP3 H263121 10.749 0.944 1.222 0.4923 -0.5405 0.8438 2183TIP3 OH263122 7.397 11.347 3.184 -0.4466 -0.4143 0.0383 2183TIP3 H163123 7.346 11.290 3.126 0.4244 0.0219 -1.1929 2183TIP3 H263124 7.487 11.337 3.155 -0.2980 1.8936 -0.5289 2184TIP3 OH263125 9.470 5.318 10.356 0.2579 0.6985 -0.2800 2184TIP3 H163126 9.540 5.301 10.293 -0.7063 1.2898 -1.5549 2184TIP3 H263127 9.482 5.252 10.424 0.5306 -0.8207 -1.7600 2185TIP3 OH263128 6.432 10.971 5.131 -0.2521 0.3987 -0.0559 2185TIP3 H163129 6.523 10.942 5.125 -0.8012 -1.6430 0.7240 2185TIP3 H263130 6.439 11.066 5.143 1.8783 0.1071 1.8353 2186TIP3 OH263131 7.560 2.452 1.395 -0.7445 0.7131 -0.4389 2186TIP3 H163132 7.503 2.470 1.320 -2.1697 -0.5152 0.2824 2186TIP3 H263133 7.499 2.425 1.464 0.6046 0.9876 0.8971 2187TIP3 OH263134 11.650 1.564 2.236 0.0177 -0.1022 0.6119 2187TIP3 H163135 11.707 1.640 2.238 3.6064 -2.3921 -2.2836 2187TIP3 H263136 11.658 1.524 2.322 0.6923 1.0067 1.0733 2188TIP3 OH263137 9.617 8.580 4.239 -0.0500 -0.2772 0.1328 2188TIP3 H163138 9.570 8.625 4.310 0.8932 -0.5790 0.9796 2188TIP3 H263139 9.690 8.536 4.284 0.0101 -1.2569 -0.9052 2189TIP3 OH263140 2.115 2.217 1.820 0.3921 0.1217 -0.1647 2189TIP3 H163141 2.044 2.276 1.847 -0.2843 -0.8778 0.2753 2189TIP3 H263142 2.078 2.129 1.828 1.5734 -0.4008 -0.2635 2190TIP3 OH263143 9.101 1.054 3.362 0.0340 -0.3091 -0.3372 2190TIP3 H163144 9.161 1.129 3.363 0.5709 -0.6419 -2.5285 2190TIP3 H263145 9.028 1.083 3.308 -0.1810 -1.0626 -0.4554 2191TIP3 OH263146 6.150 5.272 3.912 0.1832 -0.3249 -0.2561 2191TIP3 H163147 6.193 5.222 3.980 0.3955 0.4164 0.1684 2191TIP3 H263148 6.134 5.358 3.951 -0.7532 -0.2595 -0.7495 2192TIP3 OH263149 2.082 0.655 0.385 -0.3917 0.5725 0.4306 2192TIP3 H163150 2.022 0.730 0.387 0.9634 1.6839 2.0505 2192TIP3 H263151 2.104 0.645 0.292 0.1475 2.8640 0.2382 2193TIP3 OH263152 10.041 5.654 8.007 0.3987 -0.0021 0.3097 2193TIP3 H163153 10.037 5.619 7.918 0.1758 2.1164 -0.5820 2193TIP3 H263154 10.054 5.578 8.063 4.1384 -1.1083 -1.7722 2194TIP3 OH263155 6.306 0.577 4.424 -0.4738 0.7572 -0.2589 2194TIP3 H163156 6.273 0.647 4.367 -2.4029 -0.0878 -0.2627 2194TIP3 H263157 6.228 0.529 4.450 0.6467 -0.4570 1.0240 2195TIP3 OH263158 2.063 10.278 1.313 0.4164 0.3651 0.1012 2195TIP3 H163159 2.130 10.347 1.307 -0.7329 1.4372 -1.0316 2195TIP3 H263160 2.062 10.254 1.406 1.3487 1.3704 0.3980 2196TIP3 OH263161 2.272 7.402 3.548 -0.2204 -0.0627 -0.3002 2196TIP3 H163162 2.187 7.445 3.537 -0.4450 0.1568 1.9660 2196TIP3 H263163 2.286 7.399 3.642 2.5511 0.3715 -0.6112 2197TIP3 OH263164 7.071 10.220 1.104 0.2929 -0.7874 0.1687 2197TIP3 H163165 7.025 10.301 1.127 0.1917 -1.3557 2.1568 2197TIP3 H263166 7.066 10.216 1.009 -0.3350 1.1634 0.0728 2198TIP3 OH263167 11.789 9.252 1.100 -0.7502 0.3857 0.3502 2198TIP3 H163168 11.704 9.210 1.108 -0.9751 0.8422 0.3835 2198TIP3 H263169 11.831 9.239 1.185 -0.3747 -0.7035 0.0229 2199TIP3 OH263170 3.939 10.754 3.002 -0.3452 -0.6842 -0.5479 2199TIP3 H163171 3.972 10.666 3.023 0.3966 -0.2963 -0.0587 2199TIP3 H263172 3.877 10.774 3.073 1.0649 0.0298 0.5305 2200TIP3 OH263173 2.011 10.197 12.126 -0.8314 0.7799 0.2586 2200TIP3 H163174 2.015 10.192 12.221 -0.4692 0.3389 0.2264 2200TIP3 H263175 2.052 10.115 12.096 -1.4952 0.6262 -0.2656 2201TIP3 OH263176 7.563 10.685 0.363 -0.1717 -0.2378 0.8746 2201TIP3 H163177 7.544 10.723 0.448 0.2425 -1.1529 1.3936 2201TIP3 H263178 7.572 10.591 0.380 -0.8438 -0.5469 -0.2998 2202TIP3 OH263179 6.492 4.632 1.166 -0.3398 0.6221 0.2425 2202TIP3 H163180 6.576 4.654 1.206 -0.8711 0.0735 1.7362 2202TIP3 H263181 6.485 4.691 1.091 0.9863 1.2525 0.5761 2203TIP3 OH263182 5.551 1.989 12.591 -0.0332 -0.1375 0.1680 2203TIP3 H163183 5.542 2.007 12.497 2.5917 0.8217 0.0102 2203TIP3 H263184 5.576 1.896 12.594 0.9195 0.0865 -0.2137 2204TIP3 OH263185 2.090 6.781 11.563 0.5408 0.1038 0.6445 2204TIP3 H163186 2.140 6.862 11.572 -2.1899 1.9122 0.5581 2204TIP3 H263187 2.122 6.741 11.482 0.5582 2.1631 -0.4186 2205TIP3 OH263188 4.299 10.259 1.431 0.8555 -0.5951 0.3167 2205TIP3 H163189 4.308 10.352 1.413 0.3743 -0.7701 -0.9284 2205TIP3 H263190 4.372 10.218 1.385 -0.0507 -1.0016 -0.7981 2206TIP3 OH263191 1.125 10.545 2.451 0.6654 0.1575 -0.4556 2206TIP3 H163192 1.088 10.580 2.370 1.5301 1.5193 -0.2982 2206TIP3 H263193 1.166 10.621 2.493 0.7560 -0.6482 0.9645 2207TIP3 OH263194 11.106 2.149 1.295 0.3106 -0.1124 -0.3898 2207TIP3 H163195 11.065 2.235 1.288 0.9849 0.0782 -2.6625 2207TIP3 H263196 11.034 2.087 1.285 0.0510 0.1956 -0.4374 2208TIP3 OH263197 9.768 5.945 3.906 -0.6388 -0.2866 -0.3598 2208TIP3 H163198 9.844 5.952 3.849 -0.5506 -1.5659 -0.4397 2208TIP3 H263199 9.776 5.858 3.945 -1.0598 0.3066 1.0961 2209TIP3 OH263200 3.990 7.211 12.155 -0.0363 0.2412 -0.0089 2209TIP3 H163201 4.015 7.292 12.200 -0.6520 1.0904 -1.1331 2209TIP3 H263202 3.992 7.234 12.062 -0.6635 -0.9086 -0.3241 2210TIP3 OH263203 0.364 2.686 10.403 0.2969 -0.1558 0.0464 2210TIP3 H163204 0.346 2.690 10.309 -0.7003 0.0184 0.2341 2210TIP3 H263205 0.374 2.593 10.422 0.3856 -0.1987 -0.2042 2211TIP3 OH263206 4.189 5.751 4.735 0.5793 0.4530 -0.1152 2211TIP3 H163207 4.214 5.659 4.725 -0.9742 0.0217 -0.2879 2211TIP3 H263208 4.259 5.800 4.692 0.8941 -0.7000 -0.9539 2212TIP3 OH263209 0.612 8.432 0.433 0.0600 -0.0579 -0.6744 2212TIP3 H163210 0.604 8.527 0.426 0.6037 0.1038 0.5819 2212TIP3 H263211 0.530 8.398 0.396 -1.3935 1.0346 1.3235 2213TIP3 OH263212 11.228 8.967 9.157 -0.1407 0.1131 0.2153 2213TIP3 H163213 11.152 8.928 9.113 1.2283 -0.5922 -1.6638 2213TIP3 H263214 11.296 8.899 9.152 1.0491 1.2417 0.5641 2214TIP3 OH263215 1.537 6.496 9.091 0.1153 -0.2860 -1.0012 2214TIP3 H163216 1.538 6.493 9.186 2.0198 -1.3396 -1.0116 2214TIP3 H263217 1.446 6.518 9.069 -0.0758 1.2884 1.0519 2215TIP3 OH263218 8.915 5.215 2.999 -0.4684 0.3819 -0.7350 2215TIP3 H163219 8.936 5.308 2.991 -1.3469 0.5147 -1.6763 2215TIP3 H263220 8.950 5.175 2.920 -0.8973 0.0692 -0.7721 2216TIP3 OH263221 8.045 0.537 3.623 0.3083 0.1099 -0.4336 2216TIP3 H163222 8.078 0.454 3.589 -3.5247 -1.7399 -0.2240 2216TIP3 H263223 8.006 0.581 3.548 0.4816 0.6949 -0.1834 2217TIP3 OH263224 1.678 9.060 12.665 -0.8836 -0.0737 0.0152 2217TIP3 H163225 1.640 9.076 12.752 0.5144 0.0101 0.6482 2217TIP3 H263226 1.673 8.965 12.654 -0.6945 -0.1304 0.3774 2218TIP3 OH263227 9.879 2.560 2.798 -0.7424 -0.4241 -0.3523 2218TIP3 H163228 9.886 2.466 2.813 -0.3453 -0.2403 0.6984 2218TIP3 H263229 9.884 2.570 2.703 -1.4204 -1.5084 -0.5191 2219TIP3 OH263230 10.360 2.651 11.146 0.6316 -1.1426 0.4683 2219TIP3 H163231 10.360 2.747 11.154 -0.8676 -1.1282 0.4804 2219TIP3 H263232 10.377 2.620 11.235 -2.2840 -0.8665 1.2342 2220TIP3 OH263233 5.783 5.103 12.448 -0.8358 -0.2915 -0.5108 2220TIP3 H163234 5.709 5.043 12.452 0.8241 -2.4409 0.2782 2220TIP3 H263235 5.847 5.058 12.392 0.8200 0.2697 0.8411 2221TIP3 OH263236 0.429 1.407 8.769 0.1853 -0.3951 0.4204 2221TIP3 H163237 0.395 1.475 8.711 1.5916 -2.0911 -2.6450 2221TIP3 H263238 0.356 1.348 8.784 0.2163 -0.9396 -1.3208 2222TIP3 OH263239 7.009 6.349 11.595 0.4908 -0.1064 0.1463 2222TIP3 H163240 6.938 6.411 11.610 1.9046 1.3633 1.0559 2222TIP3 H263241 6.974 6.265 11.626 -0.6486 0.6956 1.1453 2223TIP3 OH263242 4.587 11.383 1.742 -0.0574 -0.2323 0.4861 2223TIP3 H163243 4.642 11.438 1.797 0.6141 -2.4623 2.2104 2223TIP3 H263244 4.515 11.355 1.798 -0.0293 -1.5766 -0.0855 2224TIP3 OH263245 4.506 11.053 1.856 0.4408 -0.1797 0.3310 2224TIP3 H163246 4.470 10.989 1.795 2.4731 0.2195 -1.3970 2224TIP3 H263247 4.434 11.115 1.870 -0.8129 -1.5402 0.2203 2225TIP3 OH263248 7.652 4.480 1.779 -0.2872 0.1534 -0.2484 2225TIP3 H163249 7.634 4.574 1.783 -0.1546 0.4816 -3.9144 2225TIP3 H263250 7.566 4.439 1.770 -0.2139 0.2567 -1.6564 2226TIP3 OH263251 6.734 7.942 3.162 -0.4201 0.1334 0.3462 2226TIP3 H163252 6.653 7.961 3.115 -0.6136 0.2027 0.7014 2226TIP3 H263253 6.769 7.864 3.118 -0.2435 0.5947 -0.3388 2227TIP3 OH263254 8.949 3.628 0.963 0.0045 0.4584 0.3288 2227TIP3 H163255 8.953 3.718 0.930 -1.5858 0.5034 0.1766 2227TIP3 H263256 8.870 3.626 1.016 -0.2873 -0.9861 -0.1222 2228TIP3 OH263257 4.223 11.583 3.189 -0.2506 0.3783 0.2863 2228TIP3 H163258 4.269 11.620 3.264 -1.5227 1.1029 0.7332 2228TIP3 H263259 4.225 11.652 3.123 -1.8307 0.9550 0.7947 2229TIP3 OH263260 4.363 11.499 3.556 -0.2174 -0.6626 -0.3053 2229TIP3 H163261 4.352 11.409 3.527 -0.2850 -0.7691 0.0418 2229TIP3 H263262 4.276 11.526 3.585 0.1527 -1.1256 1.3728 2230TIP3 OH263263 10.600 7.638 8.790 0.2787 -0.1881 -0.7892 2230TIP3 H163264 10.658 7.687 8.849 -0.0287 0.1558 -0.7728 2230TIP3 H263265 10.597 7.549 8.828 0.6126 -0.1462 -0.6622 2231TIP3 OH263266 10.866 8.611 8.494 0.3674 0.0252 0.2220 2231TIP3 H163267 10.785 8.599 8.445 1.3969 -0.7163 -1.3935 2231TIP3 H263268 10.850 8.689 8.548 -0.8939 0.8125 -1.2027 2232TIP3 OH263269 7.148 1.822 10.819 0.3426 0.3782 0.7541 2232TIP3 H163270 7.123 1.737 10.782 0.3852 -0.9347 3.5156 2232TIP3 H263271 7.068 1.874 10.814 -0.3036 -0.5659 0.9310 2233TIP3 OH263272 0.122 6.508 10.040 0.1227 0.4095 0.0932 2233TIP3 H163273 0.215 6.510 10.059 0.1901 0.4260 -0.2245 2233TIP3 H263274 0.087 6.588 10.079 -0.3247 -1.0342 2.9566 2234TIP3 OH263275 6.700 6.289 3.941 -0.0348 0.2078 -0.3536 2234TIP3 H163276 6.649 6.332 4.009 2.0694 1.5758 0.4765 2234TIP3 H263277 6.653 6.208 3.922 -2.8348 1.6959 -0.2072 2235TIP3 OH263278 9.304 2.222 10.941 0.4357 0.0579 0.1146 2235TIP3 H163279 9.346 2.169 10.873 -1.3827 -0.5402 -0.6347 2235TIP3 H263280 9.354 2.303 10.945 1.9732 -0.8492 -0.2765 2236TIP3 OH263281 6.587 9.503 12.855 0.7652 -0.3814 0.0729 2236TIP3 H163282 6.631 9.420 12.837 2.4986 0.3195 0.9176 2236TIP3 H263283 6.653 9.557 12.898 0.3468 2.1613 -2.1657 2237TIP3 OH263284 0.124 4.349 4.219 0.0613 0.0619 -0.0258 2237TIP3 H163285 0.119 4.337 4.314 0.7951 2.0051 0.2968 2237TIP3 H263286 0.057 4.415 4.200 0.5794 0.3994 -0.7142 2238TIP3 OH263287 2.534 11.078 0.901 -0.2560 -0.0573 -0.7933 2238TIP3 H163288 2.483 11.152 0.935 -0.4475 -0.5712 0.0688 2238TIP3 H263289 2.582 11.115 0.827 -0.0616 1.0396 -0.1549 2239TIP3 OH263290 2.830 10.334 9.035 0.1360 0.3013 -0.2953 2239TIP3 H163291 2.886 10.412 9.035 0.3507 0.1445 -0.5928 2239TIP3 H263292 2.746 10.365 9.000 -0.2456 0.7372 0.9457 2240TIP3 OH263293 0.831 10.090 13.125 0.5969 -0.1721 0.5290 2240TIP3 H163294 0.759 10.027 13.125 -2.1879 2.7132 -0.9025 2240TIP3 H263295 0.893 10.055 13.061 -0.8925 -1.3978 -0.3130 2241TIP3 OH263296 3.186 4.155 12.086 -0.0414 0.0734 0.1326 2241TIP3 H163297 3.201 4.221 12.154 -2.1318 1.1298 -0.3557 2241TIP3 H263298 3.132 4.089 12.128 0.2833 -0.2680 0.0185 2242TIP3 OH263299 5.344 11.410 10.893 0.4606 -0.2932 -0.4708 2242TIP3 H163300 5.344 11.502 10.867 -0.6639 0.5979 2.3071 2242TIP3 H263301 5.252 11.383 10.886 0.5412 -0.7396 0.1501 2243TIP3 OH263302 8.276 10.695 10.283 -0.3007 0.0332 0.0639 2243TIP3 H163303 8.266 10.656 10.369 -0.1967 -0.8416 -0.3068 2243TIP3 H263304 8.338 10.638 10.237 -0.2905 0.5282 -0.5569 2244TIP3 OH263305 10.615 9.493 12.183 -0.2728 0.3774 0.0475 2244TIP3 H163306 10.694 9.502 12.128 -0.7981 -0.4064 -0.8884 2244TIP3 H263307 10.623 9.405 12.220 1.0581 1.5987 2.8929 2245TIP3 OH263308 1.560 7.985 9.482 0.3237 0.3503 -0.4902 2245TIP3 H163309 1.585 8.076 9.469 0.8619 0.4010 0.8016 2245TIP3 H263310 1.465 7.986 9.484 0.1993 0.4829 -3.1430 2246TIP3 OH263311 4.275 6.862 4.842 0.5673 -0.2735 -0.9566 2246TIP3 H163312 4.267 6.766 4.844 1.5436 -0.4096 -2.3927 2246TIP3 H263313 4.350 6.879 4.786 -0.4079 1.3956 -1.8338 2247TIP3 OH263314 2.968 4.186 2.913 -0.5936 0.6462 -0.3593 2247TIP3 H163315 3.008 4.136 2.842 -0.0539 0.8597 -0.2100 2247TIP3 H263316 2.879 4.202 2.884 -0.6853 -0.1451 -0.5390 2248TIP3 OH263317 6.243 8.204 0.789 0.0110 -0.1113 -0.1922 2248TIP3 H163318 6.201 8.287 0.768 -1.0174 0.1888 2.6165 2248TIP3 H263319 6.173 8.151 0.828 1.1072 -1.5191 -0.0464 2249TIP3 OH263320 11.025 0.801 2.531 0.4852 0.4490 0.4857 2249TIP3 H163321 10.931 0.818 2.524 0.6330 1.0731 -0.0273 2249TIP3 H263322 11.030 0.708 2.556 -0.2009 -0.3968 -2.2452 2250TIP3 OH263323 9.892 5.683 12.468 0.1544 0.7126 -0.6642 2250TIP3 H163324 9.815 5.649 12.424 -0.1188 0.5065 -0.0458 2250TIP3 H263325 9.886 5.648 12.557 0.9354 0.7305 -0.5941 2251TIP3 OH263326 4.921 1.646 3.412 -0.5142 0.4964 -0.4437 2251TIP3 H163327 4.993 1.589 3.385 -0.5431 1.0122 -1.6977 2251TIP3 H263328 4.964 1.722 3.451 -0.4028 0.5141 -0.6006 2252TIP3 OH263329 0.036 10.059 7.528 0.3463 0.1559 -0.5321 2252TIP3 H163330 0.103 10.073 7.595 -1.3073 1.3292 1.0073 2252TIP3 H263331 0.044 10.134 7.469 -0.5102 1.1304 0.5285 2253TIP3 OH263332 8.421 7.961 12.800 -0.7012 0.1517 -0.2710 2253TIP3 H163333 8.360 7.891 12.820 -0.2199 -0.5933 -1.3464 2253TIP3 H263334 8.369 8.041 12.805 -1.4867 -0.3660 -0.0300 2254TIP3 OH263335 6.071 6.354 10.975 -0.3437 -0.4517 -0.1370 2254TIP3 H163336 6.078 6.357 10.879 0.5215 0.8396 -0.0605 2254TIP3 H263337 6.143 6.296 11.002 0.8627 0.9677 -0.1762 2255TIP3 OH263338 6.289 4.632 11.127 0.2466 -0.4361 0.0416 2255TIP3 H163339 6.261 4.681 11.204 1.3818 -0.0410 0.2302 2255TIP3 H263340 6.381 4.610 11.145 0.4105 -0.6848 -1.0226 2256TIP3 OH263341 0.164 10.549 1.025 -0.1490 0.3464 -0.7336 2256TIP3 H163342 0.249 10.514 0.998 -0.1158 -1.7705 1.6877 2256TIP3 H263343 0.177 10.644 1.027 1.4975 0.2195 -2.3434 2257TIP3 OH263344 6.572 4.762 10.877 0.0690 -0.0369 0.2550 2257TIP3 H163345 6.602 4.689 10.932 -0.6715 -0.4875 0.0821 2257TIP3 H263346 6.534 4.719 10.800 -2.3922 0.4149 1.1413 2258TIP3 OH263347 7.719 1.339 0.038 0.0299 -0.5603 -0.1091 2258TIP3 H163348 7.726 1.245 0.057 -0.1382 -0.5010 0.2544 2258TIP3 H263349 7.627 1.359 0.052 0.0718 -0.3336 -0.1607 2259TIP3 OH263350 1.757 10.757 1.116 -0.2449 0.9652 0.1667 2259TIP3 H163351 1.831 10.743 1.056 -0.3157 -2.8953 0.7271 2259TIP3 H263352 1.797 10.766 1.202 -0.3691 0.3867 0.2859 2260TIP3 OH263353 3.921 5.925 4.641 -0.4716 0.0027 0.1446 2260TIP3 H163354 3.936 5.893 4.730 -1.3388 -0.4252 0.1429 2260TIP3 H263355 3.879 5.852 4.595 -0.2922 0.3136 -0.5404 2261TIP3 OH263356 11.196 2.680 12.137 -0.0864 0.4755 -0.5832 2261TIP3 H163357 11.207 2.688 12.232 1.4211 3.3158 -0.8729 2261TIP3 H263358 11.102 2.665 12.125 -0.5126 1.2295 1.3335 2262TIP3 OH263359 11.125 9.436 4.134 -0.6471 -0.0043 0.2375 2262TIP3 H163360 11.202 9.462 4.084 -0.4989 1.4352 1.1467 2262TIP3 H263361 11.158 9.374 4.199 -0.3936 0.0102 0.1208 2263TIP3 OH263362 2.703 1.103 0.187 -0.3111 -0.0857 0.1655 2263TIP3 H163363 2.611 1.098 0.214 0.0045 -1.3647 1.1003 2263TIP3 H263364 2.714 1.193 0.155 -2.4379 -0.5075 -2.0490 2264TIP3 OH263365 3.760 2.982 0.282 -0.1550 -0.0072 -0.0976 2264TIP3 H163366 3.750 2.904 0.335 -1.2494 0.4951 0.4900 2264TIP3 H263367 3.697 2.970 0.210 2.5076 -1.4755 -2.3695 2265TIP3 OH263368 8.850 7.344 11.591 -0.2668 0.1703 -0.0135 2265TIP3 H163369 8.936 7.365 11.553 -0.6334 0.4103 -0.7225 2265TIP3 H263370 8.859 7.254 11.624 0.1769 0.1079 -0.3047 2266TIP3 OH263371 1.857 1.187 9.051 0.3800 -0.0151 0.1907 2266TIP3 H163372 1.767 1.161 9.069 0.1460 -0.3783 -1.4131 2266TIP3 H263373 1.849 1.274 9.012 0.3396 -1.4123 -3.3071 2267TIP3 OH263374 0.091 7.265 2.984 -0.2757 0.3391 -0.0781 2267TIP3 H163375 0.010 7.270 3.034 0.0399 -0.6099 0.5436 2267TIP3 H263376 0.063 7.238 2.896 -0.5851 -0.6620 0.3144 2268TIP3 OH263377 10.442 4.073 12.044 0.1243 0.1496 -0.1936 2268TIP3 H163378 10.476 4.011 11.979 -0.1265 -1.2282 0.9371 2268TIP3 H263379 10.516 4.088 12.103 -0.5928 -1.3284 1.1503 2269TIP3 OH263380 10.057 0.850 0.520 -0.0175 0.2222 -0.1264 2269TIP3 H163381 9.966 0.880 0.518 -0.7354 -1.7577 -0.2453 2269TIP3 H263382 10.065 0.794 0.442 0.6014 -1.4420 1.0682 2270TIP3 OH263383 4.706 3.880 11.074 -0.4307 0.3594 -0.2390 2270TIP3 H163384 4.799 3.877 11.097 -0.9792 0.9046 2.4141 2270TIP3 H263385 4.692 3.968 11.042 -0.3959 1.0334 1.4730 2271TIP3 OH263386 1.793 4.976 0.743 0.1625 0.5517 -0.0542 2271TIP3 H163387 1.752 5.055 0.707 -1.7914 0.5296 1.9325 2271TIP3 H263388 1.798 4.916 0.668 -1.3977 1.4012 -0.9047 2272TIP3 OH263389 6.028 11.677 0.398 0.3656 -0.3558 -0.5502 2272TIP3 H163390 6.028 11.597 0.451 -1.5826 0.5835 1.0419 2272TIP3 H263391 5.969 11.658 0.325 1.8318 -1.1350 -1.5776 2273TIP3 OH263392 1.748 9.915 4.703 -0.1019 -0.7813 -0.4358 2273TIP3 H163393 1.839 9.887 4.708 0.5692 1.4175 2.5533 2273TIP3 H263394 1.697 9.834 4.714 1.5205 -1.7834 0.0077 2274TIP3 OH263395 5.921 8.195 3.064 0.3039 -0.0923 -0.3141 2274TIP3 H163396 5.936 8.228 3.153 0.4658 3.3091 -1.4570 2274TIP3 H263397 5.832 8.161 3.066 0.9456 -1.8719 1.5634 2275TIP3 OH263398 3.379 5.346 3.932 0.8378 0.4424 -0.0484 2275TIP3 H163399 3.354 5.354 3.840 1.4373 1.8648 -0.1107 2275TIP3 H263400 3.467 5.309 3.930 0.3637 -0.7174 0.0154 2276TIP3 OH263401 1.309 9.879 11.156 -0.3758 -0.1834 0.0985 2276TIP3 H163402 1.336 9.791 11.132 0.8934 0.6141 -1.5718 2276TIP3 H263403 1.221 9.888 11.119 -0.3583 -0.6114 -0.0503 2277TIP3 OH263404 1.058 9.865 0.155 0.1881 -0.3390 -0.1515 2277TIP3 H163405 1.095 9.783 0.190 0.3587 0.1491 0.8414 2277TIP3 H263406 1.071 9.858 0.060 0.0730 -1.5249 -0.0912 2278TIP3 OH263407 1.515 1.545 11.420 0.6049 -0.2249 0.0426 2278TIP3 H163408 1.519 1.620 11.479 -0.2184 -1.0555 1.2219 2278TIP3 H263409 1.423 1.539 11.395 0.9418 0.0896 -1.3222 2279TIP3 OH263410 10.151 6.079 10.840 -0.0356 -0.1101 0.2005 2279TIP3 H163411 10.123 6.161 10.880 -1.5584 1.3283 -3.3696 2279TIP3 H263412 10.077 6.020 10.851 -0.0845 -0.0331 0.2786 2280TIP3 OH263413 4.076 0.405 9.309 -0.3075 0.2432 -0.0865 2280TIP3 H163414 4.038 0.485 9.344 0.8908 1.3094 -1.1114 2280TIP3 H263415 4.159 0.433 9.270 0.5292 -1.6487 0.2595 2281TIP3 OH263416 1.411 11.399 1.034 -0.0309 -0.2043 -0.1603 2281TIP3 H163417 1.352 11.471 1.057 -3.3950 -1.8294 -2.8477 2281TIP3 H263418 1.411 11.342 1.110 -0.1928 0.8486 0.6504 2282TIP3 OH263419 6.482 1.331 3.501 -0.3470 -0.2298 0.7673 2282TIP3 H163420 6.451 1.386 3.573 0.1405 0.8716 0.1554 2282TIP3 H263421 6.577 1.323 3.516 -0.6853 -2.9524 2.2090 2283TIP3 OH263422 9.057 11.599 12.882 0.2750 0.5151 0.1133 2283TIP3 H163423 9.074 11.545 12.804 -0.5627 -0.8616 0.8485 2283TIP3 H263424 8.981 11.651 12.859 2.1556 2.8574 -1.2825 2284TIP3 OH263425 7.223 1.007 4.771 0.1717 -0.1711 0.3975 2284TIP3 H163426 7.191 1.024 4.859 0.5831 -0.9552 0.7020 2284TIP3 H263427 7.185 0.923 4.747 0.8745 -0.4430 0.2179 2285TIP3 OH263428 4.042 0.833 12.896 -0.1954 0.2655 0.2832 2285TIP3 H163429 3.991 0.769 12.845 1.3984 0.4687 -1.6784 2285TIP3 H263430 3.981 0.863 12.963 -2.0690 -0.8274 -0.8220 2286TIP3 OH263431 5.023 0.920 11.304 -0.2106 0.0799 0.6722 2286TIP3 H163432 4.973 0.986 11.353 0.8941 0.0428 1.9039 2286TIP3 H263433 5.025 0.844 11.361 0.2969 -0.2985 0.1584 2287TIP3 OH263434 5.331 11.674 10.734 0.2016 -0.3758 -0.4205 2287TIP3 H163435 5.368 11.759 10.758 0.1246 0.3510 -2.6350 2287TIP3 H263436 5.402 11.628 10.691 0.0806 -1.2411 0.2791 2288TIP3 OH263437 2.507 0.075 3.407 0.1031 0.6176 0.3391 2288TIP3 H163438 2.584 0.110 3.451 -0.8238 1.2809 1.4710 2288TIP3 H263439 2.438 0.074 3.474 -0.9933 0.4172 -0.7419 2289TIP3 OH263440 0.627 9.570 0.504 -0.0169 -0.1307 -0.5063 2289TIP3 H163441 0.595 9.654 0.539 0.5727 -0.4879 0.9737 2289TIP3 H263442 0.659 9.592 0.416 -0.7046 1.0089 -0.5004 2290TIP3 OH263443 8.693 6.934 11.414 0.3015 0.0268 0.0207 2290TIP3 H163444 8.603 6.966 11.405 0.2384 0.1267 0.8895 2290TIP3 H263445 8.734 6.954 11.330 -0.7294 -0.8170 -0.7019 2291TIP3 OH263446 10.804 10.050 3.057 -0.3153 -0.2528 -0.3421 2291TIP3 H163447 10.886 10.003 3.068 0.2666 0.8215 0.0792 2291TIP3 H263448 10.754 9.997 2.994 0.3243 -1.3765 0.0694 2292TIP3 OH263449 9.368 0.030 1.429 0.1669 -0.0391 0.3828 2292TIP3 H163450 9.421 0.108 1.434 1.4059 -0.8760 0.6713 2292TIP3 H263451 9.369 -0.007 1.517 -0.3388 -0.4211 0.2385 2293TIP3 OH263452 9.837 11.670 0.372 -0.5271 -0.5133 -0.5910 2293TIP3 H163453 9.851 11.658 0.278 1.0892 -0.7368 -0.3509 2293TIP3 H263454 9.750 11.633 0.388 0.4954 -3.6121 -1.4693 2294TIP3 OH263455 0.773 11.332 1.872 0.2254 -0.5790 -0.1978 2294TIP3 H163456 0.720 11.389 1.926 -0.5927 -0.9190 -0.6257 2294TIP3 H263457 0.741 11.244 1.890 1.4263 -0.9216 0.4054 2295TIP3 OH263458 6.505 0.318 12.627 0.0853 0.6806 -0.2985 2295TIP3 H163459 6.499 0.263 12.705 0.8764 1.7040 0.5078 2295TIP3 H263460 6.414 0.327 12.598 -0.2407 0.4053 0.5878 2296TIP3 OH263461 3.715 6.470 13.078 -0.1143 0.4636 -0.0246 2296TIP3 H163462 3.806 6.485 13.105 0.7557 -1.4248 -1.6767 2296TIP3 H263463 3.697 6.539 13.015 0.8156 -0.1639 -1.0109 2297TIP3 OH263464 5.067 10.065 4.094 0.2412 -0.7855 0.2474 2297TIP3 H163465 5.073 10.090 4.002 0.4450 0.0644 0.4834 2297TIP3 H263466 5.144 10.010 4.109 1.3589 0.7811 0.4220 2298TIP3 OH263467 6.044 2.058 1.074 0.2264 -0.1461 0.7391 2298TIP3 H163468 5.953 2.029 1.077 -0.9292 2.7709 -1.2130 2298TIP3 H263469 6.049 2.127 1.141 0.3333 1.1054 -0.4968 2299TIP3 OH263470 5.733 6.603 2.446 0.3451 0.0519 0.1585 2299TIP3 H163471 5.708 6.676 2.389 0.7605 0.4755 0.5067 2299TIP3 H263472 5.805 6.560 2.400 -0.4401 -0.6584 -0.4439 2300TIP3 OH263473 0.231 4.892 0.295 0.0863 0.2831 0.2737 2300TIP3 H163474 0.216 4.823 0.231 2.4574 -1.2733 1.2536 2300TIP3 H263475 0.154 4.949 0.288 -1.8675 -2.2920 -0.7741 2301TIP3 OH263476 2.599 4.091 11.474 -0.2863 -0.1384 0.6095 2301TIP3 H163477 2.691 4.078 11.452 0.0501 3.5190 -0.9441 2301TIP3 H263478 2.553 4.020 11.429 1.6614 -1.2257 0.2441 2302TIP3 OH263479 5.268 11.754 9.137 0.2932 -0.6354 0.8245 2302TIP3 H163480 5.222 11.800 9.208 -1.2293 -1.0877 0.1808 2302TIP3 H263481 5.242 11.801 9.058 1.6178 -0.4171 0.4985 2303TIP3 OH263482 1.387 1.222 9.289 0.5496 0.3711 0.2355 2303TIP3 H163483 1.333 1.244 9.214 1.2784 0.7453 -0.1939 2303TIP3 H263484 1.389 1.126 9.290 1.6501 0.3617 -1.0656 2304TIP3 OH263485 1.399 1.422 0.275 -0.0425 -0.3738 0.4100 2304TIP3 H163486 1.411 1.430 0.180 -0.0181 -1.2356 0.3362 2304TIP3 H263487 1.474 1.371 0.305 -1.1698 -2.0277 0.5635 2305TIP3 OH263488 3.279 2.066 1.770 0.1066 0.2687 -0.3104 2305TIP3 H163489 3.276 2.075 1.675 -1.0960 0.6868 -0.2524 2305TIP3 H263490 3.367 2.031 1.789 -0.5601 -2.3888 -1.7582 2306TIP3 OH263491 6.942 9.627 1.407 0.5138 -0.4877 -0.2799 2306TIP3 H163492 6.856 9.625 1.365 1.4931 -2.5643 -2.3754 2306TIP3 H263493 6.992 9.691 1.357 0.7121 -0.5945 -0.2207 2307TIP3 OH263494 4.421 7.113 13.049 0.7885 0.3959 0.3663 2307TIP3 H163495 4.512 7.140 13.037 0.8533 0.5303 1.1541 2307TIP3 H263496 4.426 7.037 13.106 0.5003 -0.4783 -0.7288 2308TIP3 OH263497 2.592 3.777 3.224 -0.4052 -0.2551 0.1851 2308TIP3 H163498 2.548 3.821 3.296 -0.1932 -0.0992 0.2214 2308TIP3 H263499 2.677 3.821 3.217 0.0120 -0.9790 0.5455 2309TIP3 OH263500 10.318 4.261 8.633 -0.0273 0.1614 -0.2942 2309TIP3 H163501 10.287 4.229 8.718 -0.2144 2.2037 0.4615 2309TIP3 H263502 10.376 4.192 8.602 0.3149 -0.5056 1.6429 2310TIP3 OH263503 10.512 3.791 4.310 -0.0937 0.1759 -0.1834 2310TIP3 H163504 10.595 3.751 4.336 0.3912 0.9123 -0.5611 2310TIP3 H263505 10.535 3.882 4.291 -0.9249 0.2988 -0.6183 2311TIP3 OH263506 9.763 0.313 0.439 -0.1379 -0.8283 0.2886 2311TIP3 H163507 9.724 0.365 0.510 -2.4637 -1.3189 -0.5368 2311TIP3 H263508 9.801 0.238 0.483 1.9237 0.7296 1.3504 2312TIP3 OH263509 2.867 2.559 11.819 -0.0608 -0.2697 0.0722 2312TIP3 H163510 2.953 2.519 11.804 -0.1133 -1.0008 1.5285 2312TIP3 H263511 2.861 2.567 11.914 -2.2974 -1.8304 0.1433 2313TIP3 OH263512 4.573 8.101 11.259 -0.1543 -0.5465 0.0826 2313TIP3 H163513 4.586 8.035 11.326 -1.3549 -0.0838 0.8001 2313TIP3 H263514 4.647 8.161 11.268 -0.3687 -0.4233 1.0894 2314TIP3 OH263515 1.365 0.524 3.826 0.3642 -1.0203 -0.3219 2314TIP3 H163516 1.366 0.515 3.730 1.4204 0.0180 -0.4268 2314TIP3 H263517 1.312 0.450 3.856 -0.5358 -0.9926 -1.7398 2315TIP3 OH263518 3.283 6.749 10.872 0.3796 -0.0120 -0.1129 2315TIP3 H163519 3.317 6.683 10.933 0.4597 -0.3744 -0.5461 2315TIP3 H263520 3.259 6.699 10.793 -0.0808 0.4010 -0.2378 2316TIP3 OH263521 7.994 2.521 12.315 0.1021 -1.0218 0.2234 2316TIP3 H163522 8.000 2.616 12.299 -1.2161 -1.1322 -1.1398 2316TIP3 H263523 8.042 2.482 12.242 -2.9666 -1.4473 -1.7746 2317TIP3 OH263524 6.634 1.675 2.930 -0.4490 0.6362 -0.3209 2317TIP3 H163525 6.578 1.598 2.917 0.3272 -0.3275 1.6758 2317TIP3 H263526 6.628 1.722 2.847 1.4934 -3.1435 -2.9208 2318TIP3 OH263527 4.320 7.015 12.818 0.0479 -0.5997 -0.0362 2318TIP3 H163528 4.373 7.044 12.892 0.3888 0.2598 -0.5899 2318TIP3 H263529 4.304 6.922 12.834 2.8730 -1.2695 -0.5039 2319TIP3 OH263530 2.007 9.939 11.527 -0.3710 -0.4897 -0.0492 2319TIP3 H163531 1.970 10.027 11.536 0.5123 -0.1596 0.5705 2319TIP3 H263532 2.095 9.954 11.493 -1.2011 -1.3346 -2.8043 2320TIP3 OH263533 6.785 7.247 9.528 0.0198 0.6457 -0.1720 2320TIP3 H163534 6.799 7.242 9.623 0.0108 -0.0219 -0.1984 2320TIP3 H263535 6.872 7.264 9.491 0.0753 0.6112 -0.0583 2321TIP3 OH263536 9.333 1.172 12.389 0.3123 -0.8139 0.4011 2321TIP3 H163537 9.243 1.141 12.405 -0.3203 0.5825 -0.2602 2321TIP3 H263538 9.337 1.185 12.294 1.3886 -1.3315 0.3671 2322TIP3 OH263539 1.196 8.406 11.564 0.4922 0.1278 0.0180 2322TIP3 H163540 1.148 8.488 11.571 -0.7614 -0.5441 -0.4436 2322TIP3 H263541 1.288 8.432 11.571 0.0779 1.3646 1.6480 2323TIP3 OH263542 4.814 7.304 0.251 -0.0378 -0.1588 0.2774 2323TIP3 H163543 4.833 7.328 0.341 0.1192 0.4429 0.0900 2323TIP3 H263544 4.900 7.289 0.211 -0.1181 -0.7116 0.3006 2324TIP3 OH263545 9.000 2.354 9.892 0.7499 0.6308 -0.3377 2324TIP3 H163546 9.062 2.343 9.821 0.7358 0.7019 -0.3613 2324TIP3 H263547 9.038 2.304 9.965 -0.0904 -0.9123 -0.9144 2325TIP3 OH263548 3.718 8.040 8.328 0.5012 -0.2086 -0.3185 2325TIP3 H163549 3.780 7.984 8.281 0.7761 -0.5307 0.4133 2325TIP3 H263550 3.767 8.118 8.351 0.6879 -0.5265 0.3899 2326TIP3 OH263551 1.873 1.489 12.568 0.1415 0.4392 0.2135 2326TIP3 H163552 1.815 1.555 12.531 0.7144 1.0521 0.3872 2326TIP3 H263553 1.955 1.499 12.520 -0.3669 -1.5174 -1.1813 2327TIP3 OH263554 3.544 1.713 9.764 -0.2444 -0.2024 0.0392 2327TIP3 H163555 3.584 1.790 9.805 -1.5947 1.0698 -0.9183 2327TIP3 H263556 3.475 1.687 9.824 -1.5573 1.0396 -0.8670 2328TIP3 OH263557 6.914 2.726 10.891 -0.0080 -0.7354 -0.1216 2328TIP3 H163558 6.943 2.645 10.850 -0.5720 -1.1639 0.2960 2328TIP3 H263559 6.952 2.796 10.838 1.4819 -1.2556 0.2063 2329TIP3 OH263560 9.527 8.921 3.535 0.2607 -0.4072 -0.4052 2329TIP3 H163561 9.439 8.883 3.542 -0.5854 1.4685 -0.1048 2329TIP3 H263562 9.548 8.916 3.442 0.1937 -1.5784 -0.3711 2330TIP3 OH263563 10.297 6.028 12.832 -0.5783 -0.8526 0.2521 2330TIP3 H163564 10.378 6.059 12.873 0.5020 -0.1526 -2.2207 2330TIP3 H263565 10.302 5.932 12.840 1.0831 -0.8994 -0.8072 2331TIP3 OH263566 0.657 4.319 0.771 0.1473 0.3330 0.6647 2331TIP3 H163567 0.563 4.314 0.753 0.1199 -0.1988 0.9209 2331TIP3 H263568 0.698 4.290 0.689 0.0621 -0.3645 0.8621 2332TIP3 OH263569 1.066 11.429 9.167 0.9147 0.2455 -0.0655 2332TIP3 H163570 1.007 11.365 9.207 1.6766 -0.1765 0.3995 2332TIP3 H263571 1.144 11.429 9.223 0.5466 2.3236 0.5207 2333TIP3 OH263572 9.650 3.068 3.481 -0.6511 0.0544 -0.2123 2333TIP3 H163573 9.566 3.022 3.480 0.7299 -2.7383 1.0875 2333TIP3 H263574 9.711 3.008 3.436 0.5238 2.4328 -2.0338 2334TIP3 OH263575 8.577 6.285 0.918 -0.3089 0.1804 -0.4252 2334TIP3 H163576 8.618 6.367 0.946 -0.0649 -0.0202 -0.1918 2334TIP3 H263577 8.518 6.311 0.847 -0.2553 0.5621 -0.3339 2335TIP3 OH263578 3.297 1.708 10.582 0.0888 0.1883 0.2756 2335TIP3 H163579 3.242 1.705 10.660 2.1530 1.4105 1.8642 2335TIP3 H263580 3.296 1.800 10.555 -0.8371 -0.2635 -1.3713 2336TIP3 OH263581 5.146 4.303 4.684 0.0975 -0.0361 -0.0848 2336TIP3 H163582 5.200 4.226 4.704 0.8531 0.9184 1.7285 2336TIP3 H263583 5.205 4.363 4.639 -0.3410 -0.2473 -0.9740 2337TIP3 OH263584 11.128 4.977 8.286 0.1855 -0.2962 -0.0033 2337TIP3 H163585 11.036 4.994 8.266 -0.3124 -1.2010 1.3920 2337TIP3 H263586 11.165 5.064 8.302 -0.6879 -0.0025 0.4853 2338TIP3 OH263587 5.237 6.606 11.319 -0.0988 0.4978 0.2040 2338TIP3 H163588 5.202 6.691 11.345 1.0304 0.8454 0.6314 2338TIP3 H263589 5.273 6.569 11.400 0.0902 -0.0633 -0.1295 2339TIP3 OH263590 6.640 0.736 12.856 -0.3518 -0.1312 -0.1203 2339TIP3 H163591 6.562 0.679 12.854 -1.6524 1.5715 0.1107 2339TIP3 H263592 6.611 0.818 12.816 1.4372 0.4523 -0.3114 2340TIP3 OH263593 9.890 8.021 12.586 0.2282 -0.3596 0.5633 2340TIP3 H163594 9.883 8.104 12.539 -1.2586 -1.1304 -0.6901 2340TIP3 H263595 9.876 7.954 12.519 0.9732 -1.6236 1.6123 2341TIP3 OH263596 5.810 0.456 11.772 0.0859 0.0546 0.2082 2341TIP3 H163597 5.761 0.373 11.774 1.2585 -0.6777 -0.4485 2341TIP3 H263598 5.844 0.462 11.683 0.3497 1.0615 0.3630 2342TIP3 OH263599 0.323 5.978 12.779 0.2270 -0.4118 0.4236 2342TIP3 H163600 0.227 5.973 12.779 0.1651 0.0228 -1.2535 2342TIP3 H263601 0.344 6.019 12.695 1.8754 -0.1427 0.9443 2343TIP3 OH263602 7.665 8.704 10.433 -0.1244 0.0386 0.6558 2343TIP3 H163603 7.656 8.688 10.527 -4.3982 -1.2716 0.2198 2343TIP3 H263604 7.652 8.798 10.424 -1.7956 -0.1014 1.2788 2344TIP3 OH263605 2.038 7.661 0.766 -0.8061 0.3201 0.4612 2344TIP3 H163606 2.023 7.621 0.852 -0.4952 2.0836 1.3949 2344TIP3 H263607 2.003 7.598 0.703 -1.1267 -0.9772 1.8798 2345TIP3 OH263608 1.453 5.912 0.527 -0.0741 -0.9093 0.5368 2345TIP3 H163609 1.380 5.950 0.480 -0.1625 1.0677 2.1232 2345TIP3 H263610 1.502 5.988 0.560 0.5451 -2.1691 2.6888 2346TIP3 OH263611 9.540 3.283 10.234 -0.9474 0.6242 0.3504 2346TIP3 H163612 9.610 3.329 10.187 0.1747 -1.6312 -0.3014 2346TIP3 H263613 9.482 3.252 10.165 -0.8929 -0.1755 0.6603 2347TIP3 OH263614 7.680 3.096 9.087 0.3174 -0.4523 -0.0084 2347TIP3 H163615 7.616 3.074 9.019 -0.9710 1.2106 0.6056 2347TIP3 H263616 7.745 3.150 9.042 0.9583 -1.5842 -0.4837 2348TIP3 OH263617 6.486 8.436 9.883 -0.4997 -0.0966 0.4100 2348TIP3 H163618 6.410 8.378 9.892 -0.4083 -0.1639 0.7519 2348TIP3 H263619 6.493 8.479 9.969 1.6438 -2.2561 1.4153 2349TIP3 OH263620 8.126 7.090 4.420 0.0988 0.1893 -0.5173 2349TIP3 H163621 8.098 7.180 4.439 0.7771 -0.2651 3.4780 2349TIP3 H263622 8.210 7.101 4.376 0.2787 1.5432 0.0825 2350TIP3 OH263623 6.390 4.657 1.469 -0.1849 0.0540 0.2993 2350TIP3 H163624 6.474 4.616 1.448 -0.9371 -0.7856 -1.2013 2350TIP3 H263625 6.349 4.597 1.531 -0.4428 -0.4735 -0.3740 2351TIP3 OH263626 4.064 7.474 11.305 0.0167 -0.0352 -0.1093 2351TIP3 H163627 4.138 7.505 11.357 3.8933 -2.0198 -3.8540 2351TIP3 H263628 4.047 7.544 11.242 0.8084 -0.7118 -1.1108 2352TIP3 OH263629 10.994 11.081 4.789 -0.2034 -0.2035 0.0511 2352TIP3 H163630 10.970 11.174 4.784 -1.0104 -0.2204 2.3468 2352TIP3 H263631 11.082 11.081 4.827 0.9250 -0.3466 -2.4285 2353TIP3 OH263632 10.481 6.163 8.542 -0.3093 0.0552 0.5580 2353TIP3 H163633 10.402 6.109 8.549 -0.0106 -0.5217 -0.2384 2353TIP3 H263634 10.488 6.182 8.448 0.9492 -0.6289 0.4859 2354TIP3 OH263635 7.569 5.130 2.160 -0.5874 0.1437 -0.0272 2354TIP3 H163636 7.602 5.207 2.114 -1.5813 1.7295 1.7353 2354TIP3 H263637 7.521 5.167 2.235 -0.3211 -2.2260 1.3932 2355TIP3 OH263638 9.702 2.686 9.870 0.4073 0.8122 -0.3616 2355TIP3 H163639 9.739 2.768 9.900 0.6541 0.5391 0.0792 2355TIP3 H263640 9.608 2.694 9.888 -0.2013 2.4172 -3.4890 2356TIP3 OH263641 7.023 11.190 0.968 -0.4034 -0.2840 0.1432 2356TIP3 H163642 7.056 11.117 0.915 -1.7022 0.0282 -1.1731 2356TIP3 H263643 6.938 11.159 1.000 -0.8534 0.5527 -0.2316 2357TIP3 OH263644 4.753 2.203 1.955 0.9091 -0.2358 0.3370 2357TIP3 H163645 4.739 2.143 1.881 -0.6103 -0.4975 0.8015 2357TIP3 H263646 4.699 2.279 1.934 1.1151 0.0371 0.7886 2358TIP3 OH263647 3.952 2.797 3.414 -0.0284 -0.1641 0.2839 2358TIP3 H163648 3.957 2.764 3.504 -1.1488 0.8165 0.7297 2358TIP3 H263649 3.954 2.892 3.423 0.2362 -0.0626 -0.7657 2359TIP3 OH263650 5.546 9.494 11.155 0.7611 0.1252 -0.2266 2359TIP3 H163651 5.495 9.517 11.077 -0.2298 0.3590 0.4695 2359TIP3 H263652 5.637 9.497 11.126 0.3701 -1.2320 -1.7620 2360TIP3 OH263653 6.701 10.549 2.160 0.1895 -0.1010 -0.3218 2360TIP3 H163654 6.662 10.562 2.074 -0.9078 1.8573 0.4118 2360TIP3 H263655 6.707 10.454 2.170 -1.6903 -0.4068 -1.6769 2361TIP3 OH263656 2.282 9.316 9.167 -0.0338 -0.7256 0.0985 2361TIP3 H163657 2.342 9.246 9.191 2.1428 0.0869 -2.4058 2361TIP3 H263658 2.300 9.386 9.229 0.5094 -1.0673 0.3329 2362TIP3 OH263659 4.583 10.250 9.587 0.0237 -0.2243 -0.4048 2362TIP3 H163660 4.501 10.202 9.576 -0.6672 0.7254 0.3536 2362TIP3 H263661 4.590 10.305 9.509 0.2611 -0.7535 -0.7600 2363TIP3 OH263662 1.699 3.056 0.914 -0.0247 -0.3516 -0.1244 2363TIP3 H163663 1.657 3.080 0.997 -3.1393 -0.7541 -1.4220 2363TIP3 H263664 1.704 2.960 0.916 -1.1601 -0.4441 -0.7988 2364TIP3 OH263665 8.631 1.616 1.494 -0.1373 0.0625 -0.5702 2364TIP3 H163666 8.536 1.622 1.502 0.0697 2.2890 2.3003 2364TIP3 H263667 8.653 1.532 1.533 -0.9073 -0.4390 -1.1863 2365TIP3 OH263668 2.451 6.456 1.604 -0.2020 -0.0210 0.5637 2365TIP3 H163669 2.541 6.489 1.595 -0.2644 0.2850 1.0129 2365TIP3 H263670 2.461 6.362 1.612 -0.0749 -0.2450 -1.5853 2366TIP3 OH263671 10.059 10.813 4.053 -0.0983 0.2049 0.3230 2366TIP3 H163672 10.153 10.801 4.044 0.8634 5.0395 1.3041 2366TIP3 H263673 10.035 10.873 3.982 -2.2090 0.0812 0.8498 2367TIP3 OH263674 10.696 10.968 13.204 -0.5244 -0.0738 0.5511 2367TIP3 H163675 10.660 11.053 13.179 1.8831 1.1821 1.0597 2367TIP3 H263676 10.770 10.955 13.145 0.5530 -0.7035 1.9781 2368TIP3 OH263677 6.031 7.078 9.590 -0.3003 0.3281 0.0363 2368TIP3 H163678 6.043 7.173 9.596 0.7768 0.1227 2.7742 2368TIP3 H263679 5.947 7.068 9.544 -1.0785 2.6568 0.7665 2369TIP3 OH263680 2.910 8.384 4.191 0.1813 0.2512 -0.4642 2369TIP3 H163681 2.866 8.445 4.251 -0.4308 -0.0599 -0.5907 2369TIP3 H263682 2.978 8.437 4.149 -0.7916 1.0459 -1.0847 2370TIP3 OH263683 9.912 1.435 9.368 0.5358 0.2076 0.3488 2370TIP3 H163684 9.927 1.502 9.300 -0.6892 1.1608 0.9790 2370TIP3 H263685 9.999 1.419 9.404 1.5352 -1.5191 -2.4650 2371TIP3 OH263686 3.105 8.010 1.210 0.4771 0.9699 0.8344 2371TIP3 H163687 3.076 7.961 1.133 2.6403 -0.4850 0.8731 2371TIP3 H263688 3.092 7.950 1.283 0.1842 1.6503 1.3468 2372TIP3 OH263689 4.905 5.582 3.314 -0.1511 -0.3940 0.3304 2372TIP3 H163690 4.855 5.529 3.376 0.5145 -2.2515 -0.6336 2372TIP3 H263691 4.979 5.616 3.365 -0.0751 -1.1915 0.7561 2373TIP3 OH263692 5.894 11.360 12.781 -0.1499 0.1048 0.5878 2373TIP3 H163693 5.854 11.339 12.866 -0.1782 0.0843 0.5695 2373TIP3 H263694 5.919 11.275 12.745 4.2093 0.2449 2.6585 2374TIP3 OH263695 9.298 7.932 2.150 -0.3594 -0.4746 -0.5997 2374TIP3 H163696 9.379 7.881 2.142 -0.2264 -0.5902 1.1320 2374TIP3 H263697 9.313 7.990 2.224 -0.9769 1.2634 -1.7768 2375TIP3 OH263698 0.676 3.403 1.859 0.1983 -0.2503 -0.2682 2375TIP3 H163699 0.682 3.474 1.795 1.7163 0.2927 0.4191 2375TIP3 H263700 0.588 3.412 1.896 0.5317 1.6302 0.1646 2376TIP3 OH263701 9.232 4.139 11.290 0.1972 0.1418 -0.2972 2376TIP3 H163702 9.309 4.090 11.262 -0.8984 -2.9161 1.5012 2376TIP3 H263703 9.254 4.169 11.379 -0.3938 -0.1068 -0.0607 2377TIP3 OH263704 4.714 6.609 10.847 -0.1098 0.8821 0.3634 2377TIP3 H163705 4.627 6.588 10.814 0.3831 0.0993 -0.4845 2377TIP3 H263706 4.699 6.678 10.911 -1.3554 0.7298 0.2627 2378TIP3 OH263707 2.529 8.464 8.920 0.1541 0.0050 -0.1283 2378TIP3 H163708 2.604 8.522 8.925 -0.9212 1.5278 -0.8304 2378TIP3 H263709 2.506 8.463 8.827 -0.1270 -1.1911 -0.0571 2379TIP3 OH263710 8.687 4.131 11.640 0.3416 0.2949 -0.0109 2379TIP3 H163711 8.652 4.150 11.554 0.5430 -0.3953 -0.2538 2379TIP3 H263712 8.676 4.212 11.690 1.8439 1.2899 -1.2178 2380TIP3 OH263713 9.076 0.394 9.904 -0.1224 -0.0496 0.0370 2380TIP3 H163714 8.989 0.433 9.909 -1.4203 -2.7849 2.5778 2380TIP3 H263715 9.065 0.319 9.845 0.6769 -0.0725 -0.0924 2381TIP3 OH263716 2.514 10.091 10.008 0.1857 -0.2123 0.0952 2381TIP3 H163717 2.485 10.136 9.928 0.8559 0.3343 0.1546 2381TIP3 H263718 2.598 10.053 9.985 -0.2619 -1.2512 0.1239 2382TIP3 OH263719 6.555 4.960 1.904 -0.0352 0.2105 0.0080 2382TIP3 H163720 6.650 4.972 1.913 -0.0657 0.8347 -0.4328 2382TIP3 H263721 6.518 5.004 1.980 -0.0407 1.2192 -0.5668 2383TIP3 OH263722 3.968 6.984 2.514 0.2595 0.2268 0.3853 2383TIP3 H163723 3.913 7.062 2.512 1.1087 0.8334 -1.7157 2383TIP3 H263724 4.019 6.988 2.433 0.6056 -2.3169 0.3901 2384TIP3 OH263725 0.917 6.256 1.236 -0.7479 -0.5371 0.0124 2384TIP3 H163726 0.948 6.299 1.316 0.7898 -0.6215 -0.5074 2384TIP3 H263727 0.829 6.292 1.222 0.4605 2.5450 -0.4398 2385TIP3 OH263728 4.112 3.760 1.674 0.0331 0.1003 -0.2093 2385TIP3 H163729 4.161 3.765 1.755 -0.5018 -2.4103 0.3549 2385TIP3 H263730 4.020 3.770 1.700 -0.0346 1.1095 -0.7757 2386TIP3 OH263731 6.330 4.639 3.608 -0.1972 -0.2274 -0.2663 2386TIP3 H163732 6.402 4.667 3.664 1.7043 -1.6684 -1.8387 2386TIP3 H263733 6.340 4.690 3.528 0.7270 -2.2020 -1.4932 2387TIP3 OH263734 10.249 1.128 12.028 0.5903 0.9766 -0.1229 2387TIP3 H163735 10.323 1.174 11.989 0.1161 0.8727 -1.1800 2387TIP3 H263736 10.172 1.160 11.980 0.2394 -0.8212 -0.8696 2388TIP3 OH263737 9.590 1.409 8.874 0.0184 -0.1468 -0.6383 2388TIP3 H163738 9.584 1.414 8.779 3.2029 -1.4283 -1.0247 2388TIP3 H263739 9.535 1.334 8.898 1.3976 -1.6546 -1.8973 2389TIP3 OH263740 2.816 8.281 0.047 -0.1129 0.6050 0.4843 2389TIP3 H163741 2.855 8.368 0.053 1.3448 0.0133 -0.0301 2389TIP3 H263742 2.734 8.289 0.096 -1.0739 2.8336 -1.2768 2390TIP3 OH263743 8.029 10.809 3.349 0.6128 0.0664 -0.0443 2390TIP3 H163744 8.045 10.839 3.439 3.3162 -0.9573 -0.0857 2390TIP3 H263745 7.949 10.854 3.322 0.1501 0.9898 2.5929 2391TIP3 OH263746 11.130 8.150 10.180 0.5972 -0.1677 0.4581 2391TIP3 H163747 11.090 8.063 10.185 -0.4384 0.0825 -2.2050 2391TIP3 H263748 11.224 8.133 10.193 0.4070 -1.6660 0.0975 2392TIP3 OH263749 9.207 3.122 4.499 0.1959 0.2012 -0.1689 2392TIP3 H163750 9.294 3.131 4.538 0.8626 -0.1697 -1.5319 2392TIP3 H263751 9.212 3.040 4.450 -0.8689 0.2879 -0.4288 2393TIP3 OH263752 0.059 6.103 10.065 0.2075 0.3114 0.0720 2393TIP3 H163753 -0.011 6.058 10.114 -0.3915 1.3129 0.1628 2393TIP3 H263754 0.014 6.171 10.015 1.1844 1.4880 0.7225 2394TIP3 OH263755 0.908 6.955 2.425 -0.8123 -0.3149 0.2086 2394TIP3 H163756 0.929 6.883 2.366 -1.3393 1.5397 -2.3961 2394TIP3 H263757 0.959 6.937 2.504 -0.5214 -3.2188 -0.5510 2395TIP3 OH263758 1.523 8.083 1.705 0.0939 0.2085 -0.1241 2395TIP3 H163759 1.506 8.172 1.734 0.2821 -0.1206 1.0685 2395TIP3 H263760 1.501 8.028 1.781 2.0221 -0.5762 -0.0563 2396TIP3 OH263761 2.558 1.242 12.103 -0.4844 0.1287 -0.2925 2396TIP3 H163762 2.580 1.329 12.071 -0.5354 -0.6835 -2.8061 2396TIP3 H263763 2.490 1.211 12.043 -1.4440 -1.1385 1.3731 2397TIP3 OH263764 4.720 2.225 10.973 0.2709 0.2457 -0.5959 2397TIP3 H163765 4.632 2.212 11.009 0.9922 -3.1042 0.3518 2397TIP3 H263766 4.740 2.317 10.991 -2.0842 0.4906 1.3759 2398TIP3 OH263767 3.716 9.158 2.248 -0.1309 -0.8251 0.1350 2398TIP3 H163768 3.700 9.065 2.232 -0.7336 -0.3962 -2.1265 2398TIP3 H263769 3.759 9.189 2.168 -1.4154 1.1598 0.1485 2399TIP3 OH263770 11.132 5.372 0.052 -0.1322 -0.5169 0.1626 2399TIP3 H163771 11.203 5.330 0.101 0.1252 0.4080 0.6021 2399TIP3 H263772 11.177 5.430 -0.010 -0.5022 0.8727 1.1560 2400TIP3 OH263773 3.167 11.026 3.643 0.6383 -0.3540 0.0617 2400TIP3 H163774 3.167 10.946 3.694 0.4884 -0.1634 0.3650 2400TIP3 H263775 3.239 11.016 3.581 0.4678 -0.8212 -0.0602 2401TIP3 OH263776 11.372 0.374 1.162 0.2513 -0.2788 0.6161 2401TIP3 H163777 11.456 0.408 1.133 0.7563 -2.2818 -0.4672 2401TIP3 H263778 11.326 0.351 1.081 -0.3301 -1.4484 1.2510 2402TIP3 OH263779 1.436 5.320 2.571 -0.5685 0.7207 -0.1791 2402TIP3 H163780 1.400 5.409 2.568 1.9676 1.8229 -0.8931 2402TIP3 H263781 1.496 5.321 2.645 0.3380 -0.0222 -0.8849 2403TIP3 OH263782 6.663 5.244 8.970 0.6243 0.5310 0.5815 2403TIP3 H163783 6.742 5.268 9.019 -0.8121 1.6905 2.5016 2403TIP3 H263784 6.620 5.328 8.952 -1.3982 -0.1730 1.8244 2404TIP3 OH263785 0.696 5.741 9.891 0.6047 0.3914 0.2485 2404TIP3 H163786 0.752 5.815 9.915 0.0185 0.1712 2.4956 2404TIP3 H263787 0.720 5.672 9.952 -0.0055 -0.7450 -0.7518 2405TIP3 OH263788 11.020 11.434 10.192 0.1137 -0.0516 0.0817 2405TIP3 H163789 10.927 11.432 10.166 -0.2384 0.0743 1.2725 2405TIP3 H263790 11.068 11.436 10.109 -0.9462 -0.2189 -0.5572 2406TIP3 OH263791 9.624 0.252 9.917 -0.0238 0.3914 0.0030 2406TIP3 H163792 9.608 0.260 9.823 -0.7269 0.1367 0.0990 2406TIP3 H263793 9.622 0.342 9.949 -0.5828 0.4215 -0.1014 2407TIP3 OH263794 3.424 2.570 12.179 0.3569 0.0306 -0.0836 2407TIP3 H163795 3.363 2.637 12.211 0.2127 0.8150 -1.8721 2407TIP3 H263796 3.508 2.615 12.174 -0.1246 0.8592 -3.3017 2408TIP3 OH263797 3.107 4.903 4.706 0.2205 0.0584 -0.1804 2408TIP3 H163798 3.067 4.869 4.626 0.1757 0.5920 -0.3947 2408TIP3 H263799 3.076 4.845 4.775 -1.2650 0.6677 -0.2812 2409TIP3 OH263800 3.964 10.887 10.803 -0.0703 0.3880 -0.0190 2409TIP3 H163801 3.970 10.832 10.881 -1.6691 1.3963 0.8638 2409TIP3 H263802 3.956 10.976 10.837 0.7547 1.0111 -1.3871 2410TIP3 OH263803 2.640 3.405 1.012 -0.2656 0.5992 -0.1425 2410TIP3 H163804 2.654 3.398 0.917 -0.7489 -1.7898 -0.1086 2410TIP3 H263805 2.565 3.349 1.029 -0.4617 1.3459 1.6238 2411TIP3 OH263806 11.615 0.451 9.271 0.0996 0.3607 0.3420 2411TIP3 H163807 11.623 0.531 9.324 0.0707 0.7812 -0.2775 2411TIP3 H263808 11.674 0.465 9.198 -0.3337 0.0620 -0.0697 2412TIP3 OH263809 0.244 0.725 12.372 0.5416 0.3978 -0.1774 2412TIP3 H163810 0.181 0.755 12.437 -0.0030 0.8328 -0.8939 2412TIP3 H263811 0.322 0.778 12.387 0.4026 0.5237 0.1017 2413TIP3 OH263812 4.553 4.825 12.061 -0.1559 -0.1687 -0.0203 2413TIP3 H163813 4.504 4.898 12.100 -1.0229 -0.6508 -0.1840 2413TIP3 H263814 4.525 4.824 11.970 0.3513 -0.3038 -0.1778 2414TIP3 OH263815 4.342 6.069 0.294 -0.2500 -0.0233 0.7507 2414TIP3 H163816 4.433 6.051 0.270 -0.1820 0.7714 0.4131 2414TIP3 H263817 4.342 6.068 0.390 0.1388 0.1119 0.7531 2415TIP3 OH263818 3.274 1.570 12.044 -0.1528 0.0921 -0.3608 2415TIP3 H163819 3.245 1.658 12.068 0.3049 0.2809 -0.4894 2415TIP3 H263820 3.369 1.575 12.049 -0.0909 -0.1379 -1.2672 2416TIP3 OH263821 1.409 11.706 0.873 -0.1273 0.7965 -0.0126 2416TIP3 H163822 1.332 11.746 0.913 -0.4257 -0.5333 0.7838 2416TIP3 H263823 1.449 11.654 0.942 1.1632 0.9858 -0.5812 2417TIP3 OH263824 1.561 11.098 3.241 0.6306 0.7680 0.0590 2417TIP3 H163825 1.591 11.184 3.210 0.2179 1.8494 2.4738 2417TIP3 H263826 1.466 11.103 3.234 0.4949 1.1977 1.7332 2418TIP3 OH263827 10.160 1.800 0.987 0.0475 0.0195 0.3478 2418TIP3 H163828 10.110 1.862 1.040 -1.0169 0.1192 -0.7271 2418TIP3 H263829 10.181 1.848 0.908 1.2852 -0.2526 0.4956 2419TIP3 OH263830 10.647 7.651 1.966 0.2666 -0.5270 0.3153 2419TIP3 H163831 10.589 7.670 2.040 1.2785 -2.8787 1.8011 2419TIP3 H263832 10.594 7.672 1.889 -1.7832 -0.5226 1.6435 2420TIP3 OH263833 8.665 5.303 7.645 0.0447 -0.1853 0.7032 2420TIP3 H163834 8.686 5.308 7.738 -2.7427 0.4192 1.4053 2420TIP3 H263835 8.574 5.274 7.643 0.2411 -0.8518 -1.8870 2421TIP3 OH263836 7.650 5.746 8.775 0.3756 0.0441 -0.6551 2421TIP3 H163837 7.610 5.733 8.690 -3.2066 0.5451 0.7924 2421TIP3 H263838 7.600 5.817 8.815 1.4901 -0.5807 2.1205 2422TIP3 OH263839 10.300 4.520 1.058 0.3586 0.2213 -0.1687 2422TIP3 H163840 10.295 4.460 0.983 0.6991 0.9521 -0.7918 2422TIP3 H263841 10.393 4.536 1.070 0.4668 -1.6582 1.8780 2423TIP3 OH263842 9.900 10.707 2.349 0.0999 0.7330 -0.1697 2423TIP3 H163843 9.995 10.704 2.342 0.2536 -2.6625 1.0746 2423TIP3 H263844 9.869 10.668 2.268 -0.0277 -0.5311 0.4490 2424TIP3 OH263845 10.152 3.999 3.543 -0.6884 0.0304 0.5174 2424TIP3 H163846 10.162 3.925 3.602 -0.3511 -1.3738 -1.2085 2424TIP3 H263847 10.235 4.046 3.549 0.0612 -1.1551 -0.1711 2425TIP3 OH263848 2.244 6.401 1.152 0.1258 0.6218 1.0268 2425TIP3 H163849 2.314 6.336 1.144 -0.7463 -0.4405 1.6526 2425TIP3 H263850 2.173 6.366 1.098 0.3116 2.0870 -0.2606 2426TIP3 OH263851 0.967 5.504 1.720 -0.4304 -0.6510 -0.5226 2426TIP3 H163852 0.915 5.571 1.676 1.0085 1.4094 0.7624 2426TIP3 H263853 0.925 5.493 1.805 -1.1042 -1.9928 -1.0041 2427TIP3 OH263854 10.666 9.755 12.638 -0.2628 0.0400 0.2321 2427TIP3 H163855 10.658 9.693 12.566 2.0560 -0.9982 0.7859 2427TIP3 H263856 10.704 9.833 12.598 1.8299 -0.8352 0.4100 2428TIP3 OH263857 6.747 7.457 3.084 -0.1683 0.0306 0.5076 2428TIP3 H163858 6.777 7.435 3.172 0.9720 2.3664 0.7946 2428TIP3 H263859 6.657 7.424 3.080 0.3643 -1.7429 1.8526 2429TIP3 OH263860 6.635 7.748 1.715 -0.1264 0.1605 0.3417 2429TIP3 H163861 6.539 7.739 1.712 -0.1923 1.0723 -0.9968 2429TIP3 H263862 6.667 7.661 1.692 -0.5414 -0.9704 3.4819 2430TIP3 OH263863 5.224 8.505 4.406 -0.4057 0.7968 0.0571 2430TIP3 H163864 5.207 8.424 4.357 -1.9223 1.0478 0.1184 2430TIP3 H263865 5.165 8.499 4.481 1.7400 0.4996 1.8147 2431TIP3 OH263866 9.272 11.181 4.175 1.2641 -0.0596 0.7020 2431TIP3 H163867 9.256 11.087 4.165 2.0871 -0.3391 1.7729 2431TIP3 H263868 9.195 11.214 4.222 0.8285 -0.1334 0.0418 2432TIP3 OH263869 9.008 6.036 13.225 0.1311 0.3785 -0.4009 2432TIP3 H163870 9.072 6.002 13.162 0.2888 -0.9697 0.4635 2432TIP3 H263871 8.931 6.056 13.172 0.4107 -0.3081 -1.0905 2433TIP3 OH263872 1.347 0.698 0.529 0.3113 0.0453 0.1242 2433TIP3 H163873 1.322 0.636 0.461 1.1652 1.6804 -1.7892 2433TIP3 H263874 1.266 0.715 0.577 -0.2864 -1.2555 -0.3555 2434TIP3 OH263875 1.495 1.934 9.133 -0.3551 0.0448 0.3282 2434TIP3 H163876 1.558 1.888 9.078 -0.1953 0.1949 0.3817 2434TIP3 H263877 1.544 2.009 9.167 0.0195 -0.8630 1.8965 2435TIP3 OH263878 5.580 3.785 1.567 -0.2868 0.2112 -0.5377 2435TIP3 H163879 5.603 3.841 1.493 1.5965 0.2833 0.0537 2435TIP3 H263880 5.662 3.741 1.591 -0.9156 -0.0642 1.2880 2436TIP3 OH263881 0.869 4.130 11.249 0.6546 0.7609 0.1469 2436TIP3 H163882 0.866 4.122 11.153 0.9521 2.2830 -0.0179 2436TIP3 H263883 0.777 4.132 11.276 0.5689 0.2984 -0.1103 2437TIP3 OH263884 0.854 2.850 0.199 0.3607 0.4066 0.2464 2437TIP3 H163885 0.897 2.840 0.114 1.4931 1.4015 0.6818 2437TIP3 H263886 0.770 2.805 0.188 0.0382 1.3552 -1.7272 2438TIP3 OH263887 6.591 7.541 11.638 0.1837 -0.0342 -0.1618 2438TIP3 H163888 6.520 7.592 11.600 0.6040 1.7450 1.3171 2438TIP3 H263889 6.554 7.502 11.717 -0.0503 -1.9092 -1.1157 2439TIP3 OH263890 6.888 4.923 13.175 -0.3039 0.0702 0.4024 2439TIP3 H163891 6.936 4.852 13.217 -0.1082 -1.4074 -2.1367 2439TIP3 H263892 6.833 4.880 13.110 -1.5145 2.1289 -0.0463 2440TIP3 OH263893 10.966 2.999 10.979 0.6380 0.0250 -0.0162 2440TIP3 H163894 10.948 3.093 10.984 0.6681 0.0108 0.4981 2440TIP3 H263895 11.040 2.992 10.920 -0.6135 0.1413 -1.6774 2441TIP3 OH263896 10.490 4.535 3.369 -0.0048 0.3600 -0.1663 2441TIP3 H163897 10.527 4.475 3.434 -1.0780 -0.3964 -0.2407 2441TIP3 H263898 10.546 4.523 3.291 0.8419 0.7503 0.3609 2442TIP3 OH263899 6.268 8.176 1.306 -0.1026 0.3446 0.2686 2442TIP3 H163900 6.209 8.157 1.379 1.2155 0.1247 1.3236 2442TIP3 H263901 6.235 8.258 1.269 -0.3805 0.8621 1.5975 2443TIP3 OH263902 10.174 1.540 1.349 -0.0844 0.6870 0.0544 2443TIP3 H163903 10.146 1.516 1.260 -0.6905 -0.6651 0.5754 2443TIP3 H263904 10.266 1.563 1.339 0.3169 -1.0731 -0.6836 2444TIP3 OH263905 1.640 4.171 0.767 -0.0180 -0.2300 0.2396 2444TIP3 H163906 1.621 4.080 0.790 -1.2534 -0.3963 -1.3414 2444TIP3 H263907 1.721 4.166 0.715 -2.0166 -0.9721 -3.0912 2445TIP3 OH263908 2.730 0.660 8.688 -0.3573 0.0381 0.1450 2445TIP3 H163909 2.650 0.664 8.636 -0.3672 -0.8786 0.0762 2445TIP3 H263910 2.794 0.615 8.633 0.1384 0.5414 0.2938 2446TIP3 OH263911 4.493 8.180 9.432 0.5761 0.1495 -0.3119 2446TIP3 H163912 4.542 8.225 9.501 -0.0707 -0.0793 0.3110 2446TIP3 H263913 4.411 8.229 9.426 0.6798 0.2485 -1.0252 2447TIP3 OH263914 4.878 3.736 11.313 -0.3754 -0.0850 -0.6414 2447TIP3 H163915 4.934 3.777 11.247 2.2131 -1.5090 0.5417 2447TIP3 H263916 4.902 3.644 11.312 -2.4329 -0.6979 0.2783 2448TIP3 OH263917 10.784 5.124 8.324 0.3136 -0.0046 -0.5312 2448TIP3 H163918 10.693 5.111 8.296 0.5463 -0.2027 -1.2104 2448TIP3 H263919 10.832 5.051 8.286 0.7089 -0.0827 0.0979 2449TIP3 OH263920 7.565 9.703 10.511 -0.7950 -0.3567 0.5264 2449TIP3 H163921 7.549 9.761 10.586 0.2764 0.6532 0.0004 2449TIP3 H263922 7.589 9.762 10.439 -1.3950 -1.3379 -0.5124 2450TIP3 OH263923 2.608 10.552 0.935 -0.8307 -0.5608 0.2428 2450TIP3 H163924 2.591 10.458 0.941 -1.4286 -0.4458 0.3708 2450TIP3 H263925 2.703 10.558 0.927 -0.5846 -1.0958 2.1747 2451TIP3 OH263926 9.768 3.682 0.918 -0.2998 0.2020 0.1697 2451TIP3 H163927 9.725 3.659 1.001 0.7733 -1.1433 0.3956 2451TIP3 H263928 9.848 3.629 0.918 -0.0975 0.4709 -1.5591 2452TIP3 OH263929 7.273 10.487 5.187 -0.0284 -0.2488 -0.0407 2452TIP3 H163930 7.273 10.550 5.260 2.0338 -0.1931 -0.0192 2452TIP3 H263931 7.228 10.532 5.116 -1.8045 -0.1833 1.0666 2453TIP3 OH263932 5.393 5.617 1.719 -0.3100 -1.1224 -0.0923 2453TIP3 H163933 5.380 5.578 1.633 -1.0011 -2.0051 0.3893 2453TIP3 H263934 5.478 5.585 1.748 0.3749 -0.0534 -0.8162 2454TIP3 OH263935 9.870 11.439 2.181 -0.4660 -0.2185 0.7178 2454TIP3 H163936 9.862 11.533 2.200 1.3639 -0.3397 2.3433 2454TIP3 H263937 9.785 11.403 2.207 -1.9080 1.1548 -1.6407 2455TIP3 OH263938 1.603 10.961 3.018 0.0167 -0.3711 0.4333 2455TIP3 H163939 1.574 11.011 3.094 3.4159 0.6988 1.1736 2455TIP3 H263940 1.646 11.025 2.962 1.0662 -1.8111 -0.4748 2456TIP3 OH263941 8.914 4.956 2.746 -0.0639 -0.0115 -0.1141 2456TIP3 H163942 8.993 4.932 2.697 0.2586 -1.0912 0.8774 2456TIP3 H263943 8.892 5.043 2.714 0.3212 -0.5247 -1.9217 2457TIP3 OH263944 3.333 2.261 3.229 -0.0845 -0.4413 0.0218 2457TIP3 H163945 3.291 2.215 3.302 0.4976 0.5266 1.0035 2457TIP3 H263946 3.285 2.232 3.151 -1.4482 -0.6567 0.9131 2458TIP3 OH263947 6.003 4.333 12.404 0.0741 -0.0489 -0.3895 2458TIP3 H163948 5.928 4.278 12.425 -0.5537 0.4493 -1.2666 2458TIP3 H263949 5.974 4.422 12.424 0.8532 0.0540 0.3889 2459TIP3 OH263950 2.876 6.329 2.676 0.3051 -0.0901 -0.0575 2459TIP3 H163951 2.920 6.327 2.761 3.4440 1.8828 -1.4532 2459TIP3 H263952 2.929 6.273 2.620 -0.5843 0.1839 -1.2189 2460TIP3 OH263953 4.883 11.093 3.627 0.2739 -0.6426 -0.4167 2460TIP3 H163954 4.864 11.101 3.721 0.8389 -1.9006 -0.1631 2460TIP3 H263955 4.885 11.183 3.595 1.9266 -0.0507 1.1682 2461TIP3 OH263956 4.820 3.524 0.153 -0.2178 -0.3591 0.4635 2461TIP3 H163957 4.752 3.588 0.135 0.2684 0.0308 -0.0176 2461TIP3 H263958 4.881 3.532 0.079 -0.0208 -1.1962 0.5213 2462TIP3 OH263959 2.118 3.763 1.103 -0.0163 -0.0299 -0.1670 2462TIP3 H163960 2.169 3.832 1.145 2.7217 -1.8282 -0.3574 2462TIP3 H263961 2.150 3.682 1.141 -2.5195 -1.3313 -0.5980 2463TIP3 OH263962 5.720 0.796 9.404 0.3866 -0.2108 -0.0099 2463TIP3 H163963 5.699 0.703 9.400 1.2319 -0.3724 -0.8655 2463TIP3 H263964 5.637 0.838 9.430 0.5514 -1.3911 2.7318 2464TIP3 OH263965 8.890 8.232 10.382 0.1130 0.3570 -0.2746 2464TIP3 H163966 8.796 8.241 10.367 -0.0080 -1.5759 -1.0097 2464TIP3 H263967 8.920 8.172 10.313 1.6522 -0.0319 0.6716 2465TIP3 OH263968 10.493 2.504 8.243 -0.2793 -0.4164 -0.2712 2465TIP3 H163969 10.531 2.579 8.289 1.8088 -2.0199 0.8311 2465TIP3 H263970 10.486 2.533 8.152 -0.0498 1.2882 0.2176 2466TIP3 OH263971 11.432 2.768 1.289 0.4534 0.1170 0.2314 2466TIP3 H163972 11.361 2.739 1.233 2.9455 -3.1977 -1.6117 2466TIP3 H263973 11.456 2.855 1.255 -1.1211 0.2513 -0.6153 2467TIP3 OH263974 10.027 5.003 13.125 -0.0399 -0.0001 -0.4603 2467TIP3 H163975 10.046 5.057 13.202 -2.0038 -0.1507 0.1838 2467TIP3 H263976 9.982 5.061 13.065 1.6027 0.1467 -1.6034 2468TIP3 OH263977 1.199 1.922 12.915 -0.3941 0.1131 -0.0804 2468TIP3 H163978 1.121 1.959 12.957 -0.4550 -0.0698 -0.0307 2468TIP3 H263979 1.241 1.997 12.872 -0.7991 0.1507 -0.4232 2469TIP3 OH263980 4.871 0.906 1.331 0.1115 -0.2941 -0.0436 2469TIP3 H163981 4.914 0.830 1.370 1.8194 0.7976 0.3062 2469TIP3 H263982 4.797 0.870 1.283 -0.7394 -1.9055 2.3311 2470TIP3 OH263983 4.441 1.698 5.050 0.2651 0.1579 -0.3525 2470TIP3 H163984 4.525 1.687 5.005 -1.1543 -2.2266 -2.7401 2470TIP3 H263985 4.449 1.643 5.128 1.4780 1.3915 0.4439 2471TIP3 OH263986 7.344 9.295 1.859 0.1362 0.8286 0.1680 2471TIP3 H163987 7.349 9.342 1.942 1.5542 0.6777 0.1873 2471TIP3 H263988 7.345 9.202 1.884 -1.1064 0.7593 0.0463 2472TIP3 OH263989 7.549 5.101 10.789 -0.4644 0.7824 -0.4036 2472TIP3 H163990 7.487 5.030 10.806 0.0232 0.6373 0.9236 2472TIP3 H263991 7.507 5.178 10.827 -0.4809 0.9724 -0.8108 2473TIP3 OH263992 8.160 7.201 2.993 0.3063 -0.1770 0.7060 2473TIP3 H163993 8.241 7.192 3.044 -1.2367 -4.2108 2.7948 2473TIP3 H263994 8.171 7.140 2.920 -0.9834 -1.2033 1.3264 2474TIP3 OH263995 9.171 10.256 8.753 -0.0699 0.6595 0.2600 2474TIP3 H163996 9.164 10.161 8.745 -0.5233 0.8127 -1.6353 2474TIP3 H263997 9.103 10.280 8.815 -1.0686 -0.1131 -0.5071 2475TIP3 OH263998 10.608 7.435 8.314 0.3051 0.1214 -0.7968 2475TIP3 H163999 10.537 7.479 8.267 -0.0903 0.5733 0.2053 2475TIP3 H264000 10.574 7.423 8.402 1.7961 1.1215 -0.0586 2476TIP3 OH264001 7.616 8.127 4.045 -0.8897 -0.3174 -0.1988 2476TIP3 H164002 7.656 8.177 3.974 -1.6387 0.0405 -0.3784 2476TIP3 H264003 7.522 8.130 4.027 -1.2876 1.3308 1.7892 2477TIP3 OH264004 1.028 0.022 4.045 -0.4464 0.1910 0.0176 2477TIP3 H164005 0.954 0.011 3.986 0.8039 1.0332 -1.7870 2477TIP3 H264006 1.054 0.114 4.034 1.2664 -0.2477 0.0854 2478TIP3 OH264007 2.923 3.348 11.666 -0.0486 -0.5484 0.3506 2478TIP3 H164008 2.940 3.440 11.645 1.1541 -1.2813 -2.2943 2478TIP3 H264009 2.984 3.328 11.736 0.2562 0.4598 0.3895 2479TIP3 OH264010 10.727 11.072 12.301 -0.2544 0.0875 -0.8599 2479TIP3 H164011 10.747 11.110 12.386 1.7359 -2.7336 0.0674 2479TIP3 H264012 10.745 11.143 12.239 1.9333 1.1323 0.8166 2480TIP3 OH264013 7.505 9.649 11.369 -0.2716 0.2556 0.4402 2480TIP3 H164014 7.503 9.576 11.431 -2.5792 0.3461 0.5713 2480TIP3 H264015 7.499 9.608 11.283 -1.3496 0.2405 0.5051 2481TIP3 OH264016 2.351 2.986 0.698 -0.1971 -0.2244 0.4536 2481TIP3 H164017 2.269 2.958 0.657 0.6792 -2.0718 -0.1344 2481TIP3 H264018 2.418 2.973 0.631 0.7844 -0.1317 1.3785 2482TIP3 OH264019 8.169 4.889 3.697 0.1119 -0.2785 0.0165 2482TIP3 H164020 8.116 4.868 3.774 -0.9254 0.6103 -0.4142 2482TIP3 H264021 8.157 4.984 3.686 2.0542 0.0036 0.0665 2483TIP3 OH264022 0.711 2.565 1.053 -0.2704 -0.3165 -0.1834 2483TIP3 H164023 0.694 2.641 1.109 0.1184 0.2869 -0.8672 2483TIP3 H264024 0.643 2.502 1.078 -1.6508 0.8796 -0.7294 2484TIP3 OH264025 3.392 5.243 3.399 -0.3187 -0.3719 -0.3760 2484TIP3 H164026 3.317 5.200 3.359 1.4440 -0.9128 -3.3955 2484TIP3 H264027 3.443 5.276 3.326 0.6422 3.1738 1.6543 2485TIP3 OH264028 0.157 10.777 0.609 0.1768 -0.7391 0.0516 2485TIP3 H164029 0.151 10.844 0.678 2.6842 0.2400 -0.5755 2485TIP3 H264030 0.249 10.751 0.609 -0.5856 -3.7889 -0.1853 2486TIP3 OH264031 6.102 7.031 2.611 0.1986 0.5716 0.5082 2486TIP3 H164032 6.023 7.084 2.617 1.3875 2.4405 0.6556 2486TIP3 H264033 6.108 6.987 2.696 -1.5477 -0.9664 -0.1201 2487TIP3 OH264034 9.919 8.189 0.360 -0.6782 0.2891 -0.0261 2487TIP3 H164035 9.825 8.195 0.344 -0.4670 1.1472 -1.0918 2487TIP3 H264036 9.942 8.270 0.404 -0.3064 0.4769 -0.5468 2488TIP3 OH264037 11.489 6.542 10.442 0.2208 0.5063 0.0672 2488TIP3 H164038 11.475 6.512 10.352 0.8424 1.1758 -0.2713 2488TIP3 H264039 11.427 6.615 10.453 -1.4602 -0.9845 0.9677 2489TIP3 OH264040 2.730 3.900 10.844 0.3909 0.0406 -0.0879 2489TIP3 H164041 2.789 3.830 10.872 1.3995 1.0716 0.4660 2489TIP3 H264042 2.757 3.976 10.896 -1.5233 0.5228 0.2672 2490TIP3 OH264043 4.136 3.532 1.505 -0.6050 -0.3210 0.1881 2490TIP3 H164044 4.114 3.589 1.579 -1.2052 0.7944 -0.8285 2490TIP3 H264045 4.161 3.592 1.435 0.9971 -1.3952 -0.2235 2491TIP3 OH264046 9.446 10.514 0.635 0.4357 -0.0985 0.2071 2491TIP3 H164047 9.439 10.419 0.648 0.5573 0.0965 1.8594 2491TIP3 H264048 9.531 10.537 0.672 1.3210 0.4039 -1.9602 2492TIP3 OH264049 1.340 5.517 12.643 0.6333 0.2714 0.4176 2492TIP3 H164050 1.331 5.591 12.582 -0.7058 1.3138 1.7930 2492TIP3 H264051 1.293 5.445 12.600 -3.9543 2.1002 1.7925 2493TIP3 OH264052 11.531 3.229 4.083 -0.0085 -0.0385 -0.6035 2493TIP3 H164053 11.440 3.260 4.080 0.4676 1.5018 0.0587 2493TIP3 H264054 11.570 3.261 4.002 0.3476 0.7063 -0.1528 2494TIP3 OH264055 2.395 11.504 2.552 -0.5551 0.4289 0.2126 2494TIP3 H164056 2.352 11.444 2.613 -0.7877 -1.6510 -1.8844 2494TIP3 H264057 2.369 11.591 2.583 -1.8658 -0.5797 2.1684 2495TIP3 OH264058 5.954 1.278 9.297 -0.0156 -0.3436 0.1412 2495TIP3 H164059 5.976 1.255 9.207 0.5974 1.7710 -0.3184 2495TIP3 H264060 6.038 1.283 9.342 -0.0214 1.3944 0.0521 2496TIP3 OH264061 6.699 7.592 3.375 -0.4150 -0.3005 0.6308 2496TIP3 H164062 6.755 7.535 3.428 0.2028 -0.8683 -0.5939 2496TIP3 H264063 6.760 7.635 3.315 -1.2459 -0.7286 -0.5458 2497TIP3 OH264064 7.037 1.156 1.320 -0.1361 -0.1646 0.1247 2497TIP3 H164065 6.970 1.112 1.267 -0.4758 -0.1043 0.4929 2497TIP3 H264066 7.042 1.244 1.284 -1.1481 0.2238 0.8490 2498TIP3 OH264067 4.962 10.067 2.998 -0.1586 -0.1279 -0.2651 2498TIP3 H164068 5.022 10.051 3.070 -0.7726 -0.6079 0.1435 2498TIP3 H264069 4.959 9.984 2.950 0.5619 0.3062 -1.0935 2499TIP3 OH264070 6.144 4.968 8.294 -0.7029 0.5095 -0.1946 2499TIP3 H164071 6.151 5.063 8.296 0.2734 0.4389 0.8870 2499TIP3 H264072 6.049 4.951 8.298 -0.8986 1.4203 -0.7482 2500TIP3 OH264073 4.567 5.601 9.095 0.0809 -0.7294 -0.4567 2500TIP3 H164074 4.658 5.625 9.079 -0.1965 0.4319 -0.3444 2500TIP3 H264075 4.554 5.520 9.045 0.7520 -0.1198 -1.6454 2501TIP3 OH264076 10.300 6.062 2.544 0.0891 -0.2420 0.2785 2501TIP3 H164077 10.243 6.116 2.490 0.4669 0.8176 0.9054 2501TIP3 H264078 10.247 5.986 2.568 -0.4371 -0.1676 -0.6487 2502TIP3 OH264079 10.737 5.627 3.572 0.0879 0.0008 -0.2107 2502TIP3 H164080 10.746 5.560 3.504 0.0828 -0.3842 0.1592 2502TIP3 H264081 10.669 5.592 3.630 1.5025 -0.6676 1.1221 2503TIP3 OH264082 9.220 8.044 8.175 -0.2382 0.4588 0.1170 2503TIP3 H164083 9.294 7.983 8.170 0.5895 1.3571 0.8623 2503TIP3 H264084 9.260 8.127 8.202 -1.3975 1.2203 -0.4487 2504TIP3 OH264085 4.929 1.875 9.550 -0.6330 -0.4201 -0.3069 2504TIP3 H164086 4.850 1.893 9.499 -0.2881 -3.2258 -2.0784 2504TIP3 H264087 4.995 1.850 9.485 0.7334 -1.2993 1.3100 2505TIP3 OH264088 4.673 10.237 1.155 0.5499 -0.3581 0.0529 2505TIP3 H164089 4.590 10.250 1.202 -0.7596 -1.8692 -1.6890 2505TIP3 H264090 4.677 10.310 1.094 0.8381 0.0537 0.5537 2506TIP3 OH264091 7.388 2.435 1.636 0.1284 -0.6495 -0.4645 2506TIP3 H164092 7.464 2.388 1.672 -0.3288 -0.9643 0.0935 2506TIP3 H264093 7.316 2.372 1.641 0.0554 -0.7150 -1.9656 2507TIP3 OH264094 1.789 9.568 3.263 0.1043 0.2607 -0.5330 2507TIP3 H164095 1.794 9.538 3.353 0.9075 -0.7568 -0.8998 2507TIP3 H264096 1.701 9.606 3.255 -1.0024 -2.0174 -0.0305 2508TIP3 OH264097 0.605 10.248 13.183 1.2790 0.4151 -0.9205 2508TIP3 H164098 0.563 10.223 13.101 1.6920 -2.7106 -0.3194 2508TIP3 H264099 0.691 10.206 13.179 1.4238 0.4474 0.9450 2509TIP3 OH264100 7.812 0.476 11.293 0.6856 -0.0626 -0.1682 2509TIP3 H164101 7.860 0.547 11.252 -0.1133 -0.8826 -2.7096 2509TIP3 H264102 7.762 0.517 11.363 1.5723 1.5359 -0.4341 2510TIP3 OH264103 7.585 5.369 1.409 0.2953 -0.2715 -0.3173 2510TIP3 H164104 7.565 5.292 1.357 -0.1236 0.6557 -1.5711 2510TIP3 H264105 7.624 5.431 1.347 1.9118 0.0458 0.9368 2511TIP3 OH264106 9.553 6.780 11.643 -0.0704 0.3362 0.0332 2511TIP3 H164107 9.622 6.797 11.579 0.1625 -0.1575 0.1541 2511TIP3 H264108 9.583 6.704 11.692 -1.4140 -0.8863 -0.9487 2512TIP3 OH264109 5.495 2.114 9.803 -0.3516 0.1715 0.0575 2512TIP3 H164110 5.504 2.075 9.716 -0.6378 1.5458 -0.6262 2512TIP3 H264111 5.524 2.046 9.864 1.8951 -0.1192 -1.2276 2513TIP3 OH264112 6.616 10.077 11.370 0.3699 0.0587 -0.1600 2513TIP3 H164113 6.688 10.017 11.353 0.1455 -0.4912 0.7356 2513TIP3 H264114 6.623 10.097 11.464 0.3664 1.3462 -0.4129 2514TIP3 OH264115 2.311 7.520 2.977 0.2175 -0.1801 -0.1741 2514TIP3 H164116 2.320 7.431 2.942 0.4606 -0.1862 -0.1005 2514TIP3 H264117 2.336 7.512 3.069 0.7228 0.0539 -0.2849 2515TIP3 OH264118 1.651 0.748 11.699 -0.1238 0.8899 0.2972 2515TIP3 H164119 1.746 0.738 11.704 -0.2043 -1.1773 -1.0635 2515TIP3 H264120 1.632 0.744 11.605 -1.4861 2.3221 0.4756 2516TIP3 OH264121 5.666 1.228 13.085 0.0581 -0.2660 0.0188 2516TIP3 H164122 5.641 1.285 13.012 1.0950 0.0412 -0.1055 2516TIP3 H264123 5.758 1.248 13.101 -0.2126 -0.1139 1.5995 2517TIP3 OH264124 1.268 9.375 10.928 -0.6602 0.3999 0.1480 2517TIP3 H164125 1.226 9.383 10.842 -1.3562 0.6198 0.5001 2517TIP3 H264126 1.221 9.304 10.971 0.7668 -0.8258 -0.2485 2518TIP3 OH264127 1.033 5.666 12.472 0.1772 0.3878 0.3525 2518TIP3 H164128 0.961 5.706 12.519 0.3713 0.3897 0.6491 2518TIP3 H264129 1.004 5.665 12.380 -1.3684 -2.1437 0.7859 2519TIP3 OH264130 4.735 10.254 2.986 -0.3517 -0.2504 0.3104 2519TIP3 H164131 4.785 10.335 2.995 1.5790 -1.3918 0.2967 2519TIP3 H264132 4.801 10.187 2.967 -1.8405 -1.9146 0.7823 2520TIP3 OH264133 0.237 5.401 1.625 -0.1181 -0.2561 0.2583 2520TIP3 H164134 0.282 5.322 1.595 1.4157 -0.1331 2.0236 2520TIP3 H264135 0.252 5.465 1.556 -0.3568 -1.1431 -0.6475 2521TIP3 OH264136 4.427 8.978 9.430 -0.1626 0.3096 0.5435 2521TIP3 H164137 4.336 8.964 9.404 -0.0852 -0.6985 0.7852 2521TIP3 H264138 4.447 8.906 9.490 0.9986 0.1196 -0.0275 2522TIP3 OH264139 0.005 1.471 10.669 -0.0470 0.7695 -0.0561 2522TIP3 H164140 0.017 1.504 10.580 -2.8088 -1.5578 -1.4320 2522TIP3 H264141 0.069 1.400 10.676 -0.6630 0.1409 -0.6732 2523TIP3 OH264142 2.716 0.971 3.546 -0.0750 -0.3072 0.2854 2523TIP3 H164143 2.680 1.060 3.543 -2.3264 -1.1409 0.7092 2523TIP3 H264144 2.645 0.915 3.516 1.1082 -2.0501 0.5534 2524TIP3 OH264145 10.502 9.552 9.422 -0.0653 -0.3411 0.5840 2524TIP3 H164146 10.461 9.474 9.384 -1.3291 1.0151 -1.0187 2524TIP3 H264147 10.429 9.603 9.456 0.5506 0.8491 0.1888 2525TIP3 OH264148 7.154 3.462 12.601 0.6499 -0.2300 -0.7116 2525TIP3 H164149 7.147 3.549 12.561 -0.3440 0.0519 0.0211 2525TIP3 H264150 7.165 3.402 12.528 -1.0165 0.2794 -1.4188 2526TIP3 OH264151 1.037 2.813 3.492 0.4290 -0.3466 0.0996 2526TIP3 H164152 1.015 2.858 3.411 0.2087 1.6509 1.1901 2526TIP3 H264153 1.062 2.724 3.465 2.8861 0.9499 -2.4463 2527TIP3 OH264154 11.363 1.231 13.107 -0.7385 -0.2967 0.5258 2527TIP3 H164155 11.350 1.142 13.140 -2.1358 -0.1874 0.3285 2527TIP3 H264156 11.285 1.279 13.136 0.5123 1.1716 1.6052 2528TIP3 OH264157 6.869 3.952 8.954 -0.8101 -0.0715 -0.1939 2528TIP3 H164158 6.786 3.984 8.918 -0.3369 1.7957 0.2634 2528TIP3 H264159 6.930 4.025 8.943 -0.2877 0.1421 3.0711 2529TIP3 OH264160 8.607 7.596 2.010 -0.3689 -0.3276 1.0321 2529TIP3 H164161 8.662 7.544 2.068 -0.2238 -1.0418 0.2754 2529TIP3 H264162 8.523 7.602 2.056 0.5599 1.5894 2.6524 2530TIP3 OH264163 5.207 6.198 4.782 -0.2887 -0.4927 0.2713 2530TIP3 H164164 5.169 6.166 4.864 -1.1440 -1.4315 -0.4525 2530TIP3 H264165 5.142 6.174 4.715 -1.1529 3.0624 -0.3363 2531TIP3 OH264166 1.359 7.723 12.458 -0.4650 0.1871 -0.2335 2531TIP3 H164167 1.353 7.774 12.539 -1.4631 -0.2300 -0.0311 2531TIP3 H264168 1.268 7.702 12.436 -0.0996 -2.7692 0.5374 2532TIP3 OH264169 5.319 1.340 8.711 0.5991 0.6020 -0.3655 2532TIP3 H164170 5.333 1.267 8.651 -1.3765 -0.3004 0.1644 2532TIP3 H264171 5.361 1.312 8.793 0.1118 0.1807 -0.2553 2533TIP3 OH264172 5.150 8.883 9.990 -0.4338 -0.2931 -0.4665 2533TIP3 H164173 5.111 8.881 10.078 0.9232 0.6568 0.2111 2533TIP3 H264174 5.201 8.803 9.985 -1.5090 -0.9699 -0.9045 2534TIP3 OH264175 1.613 1.787 0.569 -0.2988 0.1783 0.7434 2534TIP3 H164176 1.541 1.787 0.633 0.2633 2.0645 1.4208 2534TIP3 H264177 1.666 1.863 0.592 1.4304 -0.6439 -0.3181 2535TIP3 OH264178 8.285 1.985 1.188 0.4334 0.1965 0.3091 2535TIP3 H164179 8.341 2.012 1.116 2.7328 1.2502 2.3709 2535TIP3 H264180 8.320 1.899 1.214 0.9858 0.7508 1.4525 2536TIP3 OH264181 5.150 6.204 1.143 0.5973 -0.4158 0.6346 2536TIP3 H164182 5.245 6.209 1.132 0.9516 0.0131 3.1978 2536TIP3 H264183 5.134 6.113 1.168 0.2773 -0.5514 -0.0399 2537TIP3 OH264184 6.648 4.438 11.884 -0.4071 0.1776 -0.1109 2537TIP3 H164185 6.628 4.382 11.809 1.1252 0.7064 -0.9666 2537TIP3 H264186 6.668 4.524 11.845 1.5965 0.1575 0.7668 2538TIP3 OH264187 5.438 6.334 0.541 0.2136 -0.5472 0.5226 2538TIP3 H164188 5.450 6.356 0.449 -1.0028 -1.3416 0.1633 2538TIP3 H264189 5.396 6.412 0.579 0.6333 -0.2562 0.4037 2539TIP3 OH264190 11.578 3.888 3.653 -0.1639 -0.3820 0.8513 2539TIP3 H164191 11.536 3.898 3.739 -1.4504 0.9967 0.1056 2539TIP3 H264192 11.589 3.977 3.622 -0.0599 -0.8771 -0.5817 2540TIP3 OH264193 3.109 11.441 3.496 -0.4026 0.1598 0.0849 2540TIP3 H164194 3.026 11.470 3.457 -1.6035 -0.5312 1.9869 2540TIP3 H264195 3.168 11.515 3.484 -1.4819 0.9190 -0.7468 2541TIP3 OH264196 5.579 5.153 0.399 0.7112 0.4850 -0.3325 2541TIP3 H164197 5.597 5.222 0.335 2.1175 -0.0707 -0.5613 2541TIP3 H264198 5.645 5.086 0.383 -0.8702 -1.1478 -0.3896 2542TIP3 OH264199 10.004 8.273 8.865 -0.1981 -0.2702 0.2977 2542TIP3 H164200 10.075 8.308 8.918 -0.7680 0.9327 0.3059 2542TIP3 H264201 10.035 8.279 8.775 0.2705 -1.1259 0.3919 2543TIP3 OH264202 6.245 11.801 1.404 0.2729 0.0376 0.4520 2543TIP3 H164203 6.170 11.758 1.446 0.2813 0.0056 0.4348 2543TIP3 H264204 6.247 11.764 1.316 -0.4190 0.9384 0.0532 2544TIP3 OH264205 8.521 1.702 0.115 -0.0643 -0.2290 0.0059 2544TIP3 H164206 8.465 1.667 0.185 -0.5843 2.3794 1.0246 2544TIP3 H264207 8.598 1.735 0.161 0.9876 -1.1276 -1.0555 2545TIP3 OH264208 3.489 6.033 10.661 -0.3824 -0.1994 -0.0170 2545TIP3 H164209 3.578 6.067 10.657 -0.1058 -0.9507 -0.4636 2545TIP3 H264210 3.448 6.062 10.579 -0.5897 0.2511 0.2451 2546TIP3 OH264211 9.224 7.467 12.459 -0.3488 0.1218 1.1085 2546TIP3 H164212 9.207 7.380 12.422 0.5887 -0.1857 1.3820 2546TIP3 H264213 9.290 7.505 12.400 -1.5071 1.0822 0.3734 2547TIP3 OH264214 8.195 6.830 1.510 0.1595 0.2915 0.3921 2547TIP3 H164215 8.281 6.801 1.541 0.1042 -0.6728 -0.3261 2547TIP3 H264216 8.132 6.788 1.568 0.1757 2.2868 1.9706 2548TIP3 OH264217 2.927 7.127 5.032 -0.1123 -0.3986 -0.4546 2548TIP3 H164218 2.860 7.076 4.986 -0.1515 -1.8282 1.1004 2548TIP3 H264219 2.890 7.214 5.039 -1.5926 -1.0186 -0.1253 2549TIP3 OH264220 11.161 7.443 3.024 0.0288 0.5087 0.5210 2549TIP3 H164221 11.148 7.353 3.054 1.2511 0.1662 0.0746 2549TIP3 H264222 11.116 7.447 2.939 1.3571 -0.1961 -0.2546 2550TIP3 OH264223 6.043 3.130 2.823 0.4427 -0.0146 0.0915 2550TIP3 H164224 6.090 3.143 2.741 1.0199 -0.6715 0.3175 2550TIP3 H264225 6.092 3.181 2.887 0.4568 -0.1645 0.1982 2551TIP3 OH264226 0.087 1.761 2.115 0.2026 -0.0587 -0.0804 2551TIP3 H164227 0.172 1.721 2.135 -0.7598 -1.5073 1.4160 2551TIP3 H264228 0.026 1.687 2.113 -1.2502 1.0886 0.3438 2552TIP3 OH264229 0.748 7.391 0.957 1.0481 0.2367 0.3785 2552TIP3 H164230 0.787 7.406 1.043 0.7667 -1.4054 0.8369 2552TIP3 H264231 0.822 7.361 0.903 0.8301 -0.9597 0.7074 2553TIP3 OH264232 1.497 4.645 9.823 -0.3012 -0.1048 -0.5896 2553TIP3 H164233 1.576 4.600 9.794 -0.1610 -0.7795 0.7508 2553TIP3 H264234 1.528 4.712 9.883 -0.7427 -0.6284 0.2574 2554TIP3 OH264235 3.420 3.829 0.588 -0.1437 0.4199 0.0113 2554TIP3 H164236 3.515 3.824 0.596 0.1065 1.4992 -1.8376 2554TIP3 H264237 3.399 3.764 0.520 -0.5513 1.2048 -0.6182 2555TIP3 OH264238 11.050 6.860 1.232 -0.7293 -0.2753 0.2137 2555TIP3 H164239 10.968 6.868 1.280 -0.2334 1.5603 0.8431 2555TIP3 H264240 11.034 6.903 1.149 -0.7984 -1.1485 -0.2399 2556TIP3 OH264241 2.048 8.125 9.139 0.1450 -0.3560 0.2039 2556TIP3 H164242 2.111 8.062 9.102 -0.1698 -0.2121 -0.5946 2556TIP3 H264243 1.965 8.077 9.141 0.2683 -0.5340 1.2275 2557TIP3 OH264244 3.209 5.019 1.162 -0.3862 0.1503 0.0134 2557TIP3 H164245 3.262 5.033 1.241 -0.8351 -0.1476 0.3706 2557TIP3 H264246 3.126 5.061 1.181 -0.6012 -0.1829 -0.1826 2558TIP3 OH264247 1.272 9.265 0.907 0.4164 -0.3297 0.9982 2558TIP3 H164248 1.357 9.248 0.947 1.1940 1.6777 0.3092 2558TIP3 H264249 1.292 9.321 0.832 -1.5968 0.9379 1.3437 2559TIP3 OH264250 5.984 11.360 1.603 0.0660 -0.9050 -0.1568 2559TIP3 H164251 5.929 11.397 1.535 0.9432 -0.7861 -0.8230 2559TIP3 H264252 5.977 11.421 1.676 0.4429 -0.1166 -0.7609 2560TIP3 OH264253 8.074 11.284 11.706 -0.2574 -0.1098 0.6924 2560TIP3 H164254 8.111 11.370 11.721 -1.6913 0.5795 0.4068 2560TIP3 H264255 8.037 11.289 11.618 -0.4715 -0.9791 0.7232 2561TIP3 OH264256 1.256 5.647 9.196 0.2638 -0.0182 -0.4091 2561TIP3 H164257 1.325 5.713 9.205 -0.1263 0.3309 0.0902 2561TIP3 H264258 1.224 5.634 9.286 -2.2230 1.8710 -0.9200 2562TIP3 OH264259 9.322 3.940 10.866 0.0738 -0.4100 0.3866 2562TIP3 H164260 9.317 3.873 10.798 0.7261 -0.7452 0.6636 2562TIP3 H264261 9.287 4.019 10.825 0.2800 -0.6603 -0.2712 2563TIP3 OH264262 1.383 4.001 2.455 0.5012 0.7083 -0.3930 2563TIP3 H164263 1.433 4.019 2.375 -0.3745 1.4778 -0.7933 2563TIP3 H264264 1.307 3.952 2.425 1.1813 -0.8257 0.2692 2564TIP3 OH264265 8.737 5.969 12.774 -0.0561 -0.2046 -0.1201 2564TIP3 H164266 8.827 5.946 12.794 -0.1762 -0.6876 -0.1251 2564TIP3 H264267 8.690 5.885 12.772 -0.4793 0.0293 -0.2357 2565TIP3 OH264268 5.018 10.354 10.667 0.5336 -0.5103 0.0782 2565TIP3 H164269 5.022 10.385 10.576 2.2649 -1.6104 -0.2757 2565TIP3 H264270 5.010 10.259 10.660 -0.0802 -0.5434 1.0945 2566TIP3 OH264271 1.814 5.266 2.532 -0.0384 -0.4380 -0.4835 2566TIP3 H164272 1.805 5.355 2.498 0.7249 -0.9236 -2.0398 2566TIP3 H264273 1.728 5.227 2.520 -0.2846 -0.0209 -0.1064 2567TIP3 OH264274 8.508 4.558 1.734 0.5065 0.0884 0.3896 2567TIP3 H164275 8.428 4.606 1.710 0.4426 0.5914 1.5532 2567TIP3 H264276 8.480 4.466 1.738 0.0417 0.2333 0.5611 2568TIP3 OH264277 0.717 7.104 9.099 -0.0721 -0.2944 0.0335 2568TIP3 H164278 0.733 7.199 9.096 -0.0878 -0.3170 -1.5392 2568TIP3 H264279 0.624 7.095 9.079 -0.1531 -0.6353 0.5511 2569TIP3 OH264280 0.461 6.943 1.076 -0.0238 -0.2827 -0.1813 2569TIP3 H164281 0.366 6.939 1.077 -0.0772 0.0936 1.9738 2569TIP3 H264282 0.490 6.851 1.073 -0.4973 -0.4698 0.6842 2570TIP3 OH264283 6.472 6.632 9.015 -0.0092 -0.6668 -0.0023 2570TIP3 H164284 6.454 6.584 8.934 0.0273 0.6838 -0.8412 2570TIP3 H264285 6.397 6.613 9.071 -0.2648 -1.2422 -0.5256 2571TIP3 OH264286 3.494 1.235 11.754 -0.4476 0.3169 0.0360 2571TIP3 H164287 3.549 1.314 11.752 -0.5810 0.4083 -1.3021 2571TIP3 H264288 3.519 1.190 11.834 1.7127 0.2672 -0.6064 2572TIP3 OH264289 3.824 9.093 11.144 0.6149 0.5710 -0.1302 2572TIP3 H164290 3.842 9.035 11.070 -1.1521 -0.4382 0.1681 2572TIP3 H264291 3.800 9.034 11.215 -1.1673 1.6151 0.2073 2573TIP3 OH264292 7.715 10.076 10.899 0.2794 -0.7229 -0.8597 2573TIP3 H164293 7.666 10.040 10.974 0.6353 2.3898 1.0644 2573TIP3 H264294 7.801 10.036 10.905 -0.1216 -1.5642 -0.4863 2574TIP3 OH264295 11.047 0.840 12.235 0.3202 -0.5046 0.5814 2574TIP3 H164296 11.028 0.865 12.145 1.4186 0.2917 0.5490 2574TIP3 H264297 11.141 0.821 12.236 0.1964 -1.1408 1.4142 2575TIP3 OH264298 5.473 10.162 12.002 0.1973 -0.0262 0.1896 2575TIP3 H164299 5.437 10.132 12.085 2.5553 -2.2053 0.5587 2575TIP3 H264300 5.491 10.255 12.016 -0.0788 -0.1918 1.8741 2576TIP3 OH264301 5.311 5.168 12.393 0.3166 0.8606 -0.3311 2576TIP3 H164302 5.256 5.226 12.446 1.7319 2.2858 -0.3600 2576TIP3 H264303 5.371 5.128 12.457 -0.3109 -0.1969 -0.3866 2577TIP3 OH264304 6.564 8.574 2.701 -0.2210 0.1987 -0.7472 2577TIP3 H164305 6.533 8.538 2.619 -1.0717 -1.9461 0.4400 2577TIP3 H264306 6.486 8.583 2.755 0.5292 -0.3312 0.4829 2578TIP3 OH264307 5.799 1.816 10.716 0.2023 0.0876 -0.8037 2578TIP3 H164308 5.885 1.789 10.684 1.4368 1.7235 0.8653 2578TIP3 H264309 5.806 1.911 10.725 -0.6713 -0.0358 2.3013 2579TIP3 OH264310 4.684 1.208 9.311 -0.4354 0.2018 -0.0352 2579TIP3 H164311 4.644 1.153 9.244 -0.3614 -0.5662 0.5446 2579TIP3 H264312 4.673 1.298 9.278 1.2004 -0.2458 -1.9398 2580TIP3 OH264313 9.907 8.557 2.068 -0.2945 -0.0255 0.2814 2580TIP3 H164314 9.916 8.496 1.996 -1.7158 -1.1585 1.0120 2580TIP3 H264315 9.844 8.622 2.038 1.0944 1.0603 -0.4332 2581TIP3 OH264316 6.140 0.580 2.998 0.0129 -0.3966 -0.3973 2581TIP3 H164317 6.155 0.598 2.905 -1.6818 1.4198 -0.4112 2581TIP3 H264318 6.227 0.565 3.034 0.6849 -1.4916 -2.3219 2582TIP3 OH264319 4.383 6.537 9.634 -0.1790 0.2977 0.0131 2582TIP3 H164320 4.435 6.554 9.712 0.1255 0.5713 -0.2492 2582TIP3 H264321 4.309 6.597 9.641 0.8334 1.6961 -0.8531 2583TIP3 OH264322 2.793 0.642 2.245 -0.3975 -0.2265 0.4926 2583TIP3 H164323 2.823 0.589 2.171 -0.6561 -0.3157 0.4522 2583TIP3 H264324 2.698 0.640 2.240 -0.4119 0.0924 0.5983 2584TIP3 OH264325 0.891 0.626 3.651 0.1693 -0.5432 -0.2010 2584TIP3 H164326 0.976 0.670 3.654 -0.1225 0.5062 -3.4035 2584TIP3 H264327 0.830 0.689 3.690 0.5786 -0.6615 0.6698 2585TIP3 OH264328 8.285 2.584 0.945 0.2424 -0.0448 0.3591 2585TIP3 H164329 8.254 2.671 0.970 0.7847 0.9646 -2.2593 2585TIP3 H264330 8.311 2.592 0.854 0.0339 -3.0496 -0.0765 2586TIP3 OH264331 1.224 2.847 11.638 -0.0015 0.1202 0.3193 2586TIP3 H164332 1.297 2.798 11.600 0.9914 0.5585 1.5873 2586TIP3 H264333 1.183 2.786 11.699 -0.2325 0.1224 0.1691 2587TIP3 OH264334 10.428 10.341 1.143 0.7270 0.2592 0.1143 2587TIP3 H164335 10.363 10.297 1.088 1.9761 -0.4924 -0.8260 2587TIP3 H264336 10.507 10.287 1.134 1.2942 0.7447 1.7891 2588TIP3 OH264337 11.756 3.727 9.970 -0.2958 -0.2444 -0.1662 2588TIP3 H164338 11.705 3.650 9.946 -0.3020 -0.1169 -0.5678 2588TIP3 H264339 11.731 3.794 9.905 -1.0013 0.3943 0.7300 2589TIP3 OH264340 9.540 3.283 9.142 0.0023 0.3287 -0.0856 2589TIP3 H164341 9.579 3.208 9.096 -1.1210 -0.2651 -0.1063 2589TIP3 H264342 9.455 3.296 9.098 0.0828 1.4723 0.0688 2590TIP3 OH264343 10.486 11.629 10.898 0.2643 -0.3828 -0.1516 2590TIP3 H164344 10.536 11.670 10.827 0.3041 -0.2513 -0.0482 2590TIP3 H264345 10.407 11.682 10.905 -0.2665 -1.0720 -0.8538 2591TIP3 OH264346 8.549 2.928 1.258 0.0650 -0.1513 -0.2742 2591TIP3 H164347 8.607 2.872 1.206 -2.9985 -2.1323 -1.8527 2591TIP3 H264348 8.543 2.884 1.343 0.7535 -0.0111 -0.1503 2592TIP3 OH264349 7.601 6.966 2.466 -0.6244 0.8127 -0.7756 2592TIP3 H164350 7.544 6.939 2.538 0.1234 0.9873 -0.1040 2592TIP3 H264351 7.556 6.934 2.388 0.7473 -3.5835 -0.0404 2593TIP3 OH264352 5.102 2.692 11.005 0.6447 -0.5009 -0.6837 2593TIP3 H164353 5.124 2.599 11.008 -0.5185 -0.9056 -2.6793 2593TIP3 H264354 5.007 2.695 11.008 0.6089 0.5274 -1.8359 2594TIP3 OH264355 5.512 8.999 2.317 0.4109 -0.3157 -0.3589 2594TIP3 H164356 5.482 8.938 2.385 -0.0291 0.4101 0.1032 2594TIP3 H264357 5.464 8.973 2.239 1.5444 -1.7094 -0.6526 2595TIP3 OH264358 7.744 5.365 3.634 -0.6303 -0.3142 0.5937 2595TIP3 H164359 7.748 5.430 3.564 -0.0505 1.2493 1.9986 2595TIP3 H264360 7.807 5.297 3.607 0.1387 0.6183 -0.0559 2596TIP3 OH264361 7.915 0.164 12.050 -0.2345 -0.0650 -0.5454 2596TIP3 H164362 7.990 0.218 12.025 0.3023 -0.0042 1.0417 2596TIP3 H264363 7.840 0.205 12.006 0.5372 0.3551 -1.5127 2597TIP3 OH264364 10.520 5.827 7.432 0.0892 -0.1935 0.3303 2597TIP3 H164365 10.480 5.793 7.352 2.3289 -0.9512 -0.5506 2597TIP3 H264366 10.539 5.749 7.485 -0.5302 0.2308 1.2115 2598TIP3 OH264367 11.116 0.059 2.960 -0.0223 -0.2482 0.2547 2598TIP3 H164368 11.053 0.086 3.028 -2.6132 -3.6316 -0.5314 2598TIP3 H264369 11.162 -0.016 2.998 1.5495 0.4116 -0.2675 2599TIP3 OH264370 8.872 3.278 12.817 0.1696 -0.3236 0.1134 2599TIP3 H164371 8.823 3.339 12.763 0.9881 0.4389 0.2139 2599TIP3 H264372 8.962 3.309 12.813 0.3356 -0.5786 1.4651 2600TIP3 OH264373 9.808 6.275 11.744 -0.1551 0.1518 0.4646 2600TIP3 H164374 9.858 6.206 11.787 -0.1209 0.6258 1.2178 2600TIP3 H264375 9.719 6.240 11.737 -0.0700 -0.0865 0.5596 2601TIP3 OH264376 8.872 6.880 9.387 -1.0439 -0.0193 0.4329 2601TIP3 H164377 8.925 6.807 9.354 -1.4047 -0.5189 0.9359 2601TIP3 H264378 8.930 6.928 9.446 -0.8738 -0.0287 0.2738 2602TIP3 OH264379 3.864 2.636 9.292 0.4439 0.3080 0.0643 2602TIP3 H164380 3.892 2.727 9.285 -1.5452 1.1455 1.7406 2602TIP3 H264381 3.911 2.603 9.369 1.2739 -0.1401 -0.6287 2603TIP3 OH264382 9.212 5.232 3.695 -0.1248 -0.2446 -0.0712 2603TIP3 H164383 9.243 5.201 3.780 -0.9733 2.3483 1.2969 2603TIP3 H264384 9.288 5.275 3.656 -0.3404 0.7210 0.5288 2604TIP3 OH264385 4.783 5.102 1.700 -0.1612 -0.3254 0.0595 2604TIP3 H164386 4.744 5.164 1.639 -0.1781 -0.6358 -0.2464 2604TIP3 H264387 4.765 5.139 1.787 1.2226 0.9164 -0.1663 2605TIP3 OH264388 8.765 4.244 1.771 0.0996 0.4235 0.2525 2605TIP3 H164389 8.671 4.238 1.755 0.2069 -2.7787 0.1240 2605TIP3 H264390 8.804 4.247 1.683 0.1568 -2.4544 0.0710 2606TIP3 OH264391 5.656 5.633 5.269 0.1793 -0.0724 -0.0038 2606TIP3 H164392 5.599 5.571 5.314 -0.6480 0.9851 0.4562 2606TIP3 H264393 5.663 5.599 5.179 1.2183 -1.7844 0.6811 2607TIP3 OH264394 8.666 2.260 10.610 0.8364 0.3286 0.4253 2607TIP3 H164395 8.594 2.256 10.672 -0.2449 -1.5920 -0.8269 2607TIP3 H264396 8.730 2.197 10.644 0.3904 -0.4728 -0.1577 2608TIP3 OH264397 1.379 1.855 1.689 -0.3068 0.0614 -0.0047 2608TIP3 H164398 1.442 1.925 1.707 -2.5122 2.1241 0.1335 2608TIP3 H264399 1.401 1.826 1.600 1.4485 -0.0037 0.4091 2609TIP3 OH264400 0.283 2.987 1.997 0.5119 -0.4906 0.2144 2609TIP3 H164401 0.233 2.906 1.988 2.3790 -1.7578 0.5514 2609TIP3 H264402 0.339 2.990 1.919 1.1205 -0.0224 0.6502 2610TIP3 OH264403 10.668 5.208 0.623 0.1629 0.0160 -0.1444 2610TIP3 H164404 10.574 5.219 0.609 0.1678 -1.1430 -1.2919 2610TIP3 H264405 10.707 5.231 0.538 0.9744 0.9564 0.4597 2611TIP3 OH264406 10.836 4.220 12.436 0.1691 -0.3388 0.6220 2611TIP3 H164407 10.750 4.180 12.417 0.3889 -0.2709 -0.6044 2611TIP3 H264408 10.881 4.155 12.489 -0.8085 -0.1760 1.6957 2612TIP3 OH264409 5.791 8.002 1.172 0.4554 -0.3930 -0.0225 2612TIP3 H164410 5.780 7.916 1.213 1.0848 0.2713 1.6208 2612TIP3 H264411 5.769 8.064 1.241 -0.3398 0.7861 -1.3003 2613TIP3 OH264412 7.202 5.949 2.375 -0.4784 -0.0213 0.0368 2613TIP3 H164413 7.250 5.947 2.458 -1.2961 1.6855 0.6073 2613TIP3 H264414 7.265 5.918 2.310 2.2676 3.9249 0.4307 2614TIP3 OH264415 8.871 1.851 2.891 -0.4870 -0.4794 0.2059 2614TIP3 H164416 8.861 1.817 2.980 -0.9609 1.4626 0.9494 2614TIP3 H264417 8.840 1.941 2.897 -0.2436 -0.2218 -1.8803 2615TIP3 OH264418 1.135 1.507 12.144 -0.0950 0.6071 -0.1748 2615TIP3 H164419 1.219 1.526 12.188 -0.5851 1.1943 0.5415 2615TIP3 H264420 1.158 1.446 12.074 0.6098 -1.0262 1.4013 2616TIP3 OH264421 3.122 9.948 1.241 0.1109 -0.2668 -0.1369 2616TIP3 H164422 3.050 9.887 1.257 -0.4099 0.4264 0.2357 2616TIP3 H264423 3.167 9.955 1.325 -1.4797 1.9138 0.6489 2617TIP3 OH264424 4.158 6.355 11.358 0.4019 -0.1919 -0.0527 2617TIP3 H164425 4.167 6.450 11.349 -1.5656 0.0680 0.2427 2617TIP3 H264426 4.148 6.341 11.452 -0.2160 -0.5959 -0.1748 2618TIP3 OH264427 0.561 7.812 11.193 0.4813 0.5843 0.1251 2618TIP3 H164428 0.497 7.873 11.157 1.4671 1.3870 -0.2879 2618TIP3 H264429 0.546 7.730 11.145 -1.3351 0.2384 1.1931 2619TIP3 OH264430 8.979 3.827 1.279 -0.5858 -0.4575 -0.5392 2619TIP3 H164431 8.964 3.884 1.204 -2.1864 0.3030 0.3264 2619TIP3 H264432 9.029 3.880 1.341 -1.1702 -0.3242 -0.1701 2620TIP3 OH264433 4.850 9.150 10.928 0.7426 0.1260 0.1635 2620TIP3 H164434 4.868 9.093 10.854 -0.2342 -0.4462 0.3450 2620TIP3 H264435 4.877 9.237 10.898 1.1080 -0.2266 -0.5606 2621TIP3 OH264436 6.588 11.232 1.366 0.1415 0.0048 -0.5732 2621TIP3 H164437 6.657 11.251 1.302 -1.0056 2.3077 -1.2398 2621TIP3 H264438 6.508 11.223 1.313 -0.2623 -1.7600 0.2548 2622TIP3 OH264439 8.421 1.870 11.624 -0.1613 -0.1004 0.6169 2622TIP3 H164440 8.387 1.789 11.660 1.1867 0.0324 2.3416 2622TIP3 H264441 8.450 1.920 11.701 1.2121 0.9861 -0.5496 2623TIP3 OH264442 4.358 5.263 11.636 0.6091 -0.0991 0.5187 2623TIP3 H164443 4.345 5.351 11.601 0.6331 -0.2147 0.2089 2623TIP3 H264444 4.413 5.219 11.570 0.5094 -0.3774 0.6181 2624TIP3 OH264445 6.481 3.482 12.182 0.3928 -0.5866 -0.5428 2624TIP3 H164446 6.468 3.569 12.143 0.5469 -0.5740 -0.5649 2624TIP3 H264447 6.566 3.454 12.150 -0.6232 -1.7333 -2.4047 2625TIP3 OH264448 3.948 4.239 10.896 0.2362 0.6306 0.4028 2625TIP3 H164449 3.861 4.210 10.925 0.3654 -0.9520 -0.6676 2625TIP3 H264450 4.009 4.180 10.941 0.5394 -0.4708 -1.3684 2626TIP3 OH264451 11.115 4.557 2.284 -0.1353 -0.2006 0.4973 2626TIP3 H164452 11.171 4.627 2.250 0.1724 -0.1985 0.9945 2626TIP3 H264453 11.094 4.503 2.208 2.0767 -1.2841 0.5793 2627TIP3 OH264454 6.145 11.362 4.245 -1.1256 0.2637 -0.2247 2627TIP3 H164455 6.220 11.402 4.288 -1.2605 0.2555 0.0201 2627TIP3 H264456 6.149 11.270 4.271 0.6153 -0.4712 -2.7621 2628TIP3 OH264457 3.758 9.191 9.351 -0.3261 -0.0631 0.2774 2628TIP3 H164458 3.695 9.218 9.417 -1.7764 -3.1775 0.3145 2628TIP3 H264459 3.707 9.139 9.289 1.6320 -0.0030 -1.5061 2629TIP3 OH264460 0.116 1.072 1.176 -0.1714 -0.1316 -0.2236 2629TIP3 H164461 0.029 1.110 1.184 0.3650 1.7615 -2.4596 2629TIP3 H264462 0.174 1.137 1.216 0.3799 -0.6554 -0.1583 2630TIP3 OH264463 2.943 5.526 3.233 -0.3810 -0.0616 0.2739 2630TIP3 H164464 3.036 5.529 3.209 -0.1140 0.0803 1.2863 2630TIP3 H264465 2.918 5.435 3.218 -0.3800 0.1321 -1.0414 2631TIP3 OH264466 4.136 7.021 11.176 0.2247 -0.6652 0.4441 2631TIP3 H164467 4.219 6.973 11.184 -0.0065 -1.1694 -0.0585 2631TIP3 H264468 4.127 7.068 11.259 1.1416 -0.3942 0.3989 2632TIP3 OH264469 8.197 9.644 11.882 0.1843 0.3181 -0.0978 2632TIP3 H164470 8.162 9.606 11.801 -1.0822 0.9295 0.1351 2632TIP3 H264471 8.288 9.614 11.885 0.3087 0.3874 -1.8107 2633TIP3 OH264472 0.365 9.849 3.097 -0.1792 0.4653 0.0720 2633TIP3 H164473 0.357 9.762 3.136 -2.0366 1.6233 2.4838 2633TIP3 H264474 0.425 9.836 3.023 0.7018 -2.5578 1.1701 2634TIP3 OH264475 3.724 0.260 10.659 0.2898 -0.0365 0.1085 2634TIP3 H164476 3.701 0.174 10.694 0.1790 -0.0178 0.0811 2634TIP3 H264477 3.801 0.244 10.605 1.6604 0.2235 1.8726 2635TIP3 OH264478 2.344 9.525 12.639 -0.3941 -0.7921 0.2112 2635TIP3 H164479 2.303 9.483 12.563 -2.1928 0.2534 0.5440 2635TIP3 H264480 2.437 9.526 12.618 -0.7952 -0.9170 -1.7972 2636TIP3 OH264481 0.289 3.078 12.940 0.0647 -0.2966 -0.0659 2636TIP3 H164482 0.252 3.050 12.857 -0.2536 -1.9621 0.6089 2636TIP3 H264483 0.361 3.017 12.957 1.0832 0.9242 0.1967 2637TIP3 OH264484 0.598 11.720 12.935 -0.8154 0.2125 -0.1526 2637TIP3 H164485 0.616 11.690 12.846 -0.1166 -2.3404 0.7573 2637TIP3 H264486 0.581 11.640 12.984 1.9021 1.1731 2.6975 2638TIP3 OH264487 9.956 4.041 10.605 -0.5967 -0.2525 0.3716 2638TIP3 H164488 9.923 3.957 10.575 0.6739 -0.7169 0.1859 2638TIP3 H264489 10.050 4.037 10.588 -0.6545 1.6716 -0.7754 2639TIP3 OH264490 9.494 8.155 12.720 -0.4932 0.1285 -0.2374 2639TIP3 H164491 9.411 8.195 12.746 -0.2375 -0.1141 1.0179 2639TIP3 H264492 9.498 8.073 12.769 0.9320 0.6157 0.5395 2640TIP3 OH264493 2.038 8.120 12.852 -0.0026 -0.2865 -0.3624 2640TIP3 H164494 2.014 8.153 12.939 1.3696 -0.3910 0.0761 2640TIP3 H264495 1.956 8.122 12.803 -1.4101 -2.5492 1.6515 2641TIP3 OH264496 8.629 7.517 10.640 -0.2339 0.3176 0.2916 2641TIP3 H164497 8.653 7.461 10.714 -2.0032 -1.9064 -0.7093 2641TIP3 H264498 8.706 7.516 10.584 1.2482 2.2723 2.1321 2642TIP3 OH264499 5.710 6.372 12.582 -0.3860 0.8129 -0.5068 2642TIP3 H164500 5.655 6.294 12.589 -0.8673 1.2348 0.5752 2642TIP3 H264501 5.785 6.354 12.637 -0.4240 1.0513 -0.3763 2643TIP3 OH264502 11.086 0.268 11.761 -0.1877 -0.1890 -0.4359 2643TIP3 H164503 11.000 0.296 11.793 -1.0750 -0.2565 -2.5852 2643TIP3 H264504 11.131 0.235 11.839 -1.2901 1.7843 1.1284 2644TIP3 OH264505 5.607 4.320 12.356 -0.1430 0.4637 -0.1059 2644TIP3 H164506 5.550 4.252 12.319 -0.8249 0.3651 1.0720 2644TIP3 H264507 5.684 4.320 12.299 -1.4442 0.8443 -1.9548 2645TIP3 OH264508 3.473 1.050 1.721 0.6617 -0.3605 -0.5273 2645TIP3 H164509 3.456 0.998 1.800 0.1069 1.3914 0.5525 2645TIP3 H264510 3.561 1.023 1.694 1.5586 0.1562 1.6554 2646TIP3 OH264511 9.633 2.994 2.813 -0.5803 -0.2823 -0.2731 2646TIP3 H164512 9.591 2.931 2.754 -0.7726 -1.3161 0.9340 2646TIP3 H264513 9.563 3.055 2.836 -0.7043 -0.3426 -0.4870 2647TIP3 OH264514 1.164 9.785 2.539 0.1381 0.3275 0.2445 2647TIP3 H164515 1.225 9.718 2.569 -1.7319 -1.0084 1.2604 2647TIP3 H264516 1.099 9.737 2.488 -0.2782 1.6405 -0.4907 2648TIP3 OH264517 8.960 6.397 9.665 -0.1849 0.3462 -0.0933 2648TIP3 H164518 8.931 6.331 9.601 -0.0911 -0.1522 0.3684 2648TIP3 H264519 9.052 6.412 9.644 -0.8463 2.3806 -1.9552 2649TIP3 OH264520 5.510 11.178 4.731 0.1779 0.4671 -0.0439 2649TIP3 H164521 5.418 11.202 4.721 0.1934 0.3041 -0.6460 2649TIP3 H264522 5.524 11.173 4.825 -0.6561 -0.3621 0.0458 2650TIP3 OH264523 5.922 0.708 12.191 -0.5265 0.4532 0.1098 2650TIP3 H164524 5.833 0.717 12.157 -0.4885 1.2906 0.1986 2650TIP3 H264525 5.917 0.636 12.254 -1.0036 0.0937 -0.3393 2651TIP3 OH264526 9.807 7.087 12.424 0.2031 0.1029 -0.0228 2651TIP3 H164527 9.768 7.043 12.500 1.3206 -1.3219 -0.2397 2651TIP3 H264528 9.861 7.156 12.461 -1.2406 1.1038 0.3384 2652TIP3 OH264529 7.274 3.420 4.080 -0.2642 -0.3970 -0.3269 2652TIP3 H164530 7.361 3.401 4.114 -0.5383 -1.7445 -0.3286 2652TIP3 H264531 7.257 3.510 4.108 0.7503 -0.4300 0.4661 2653TIP3 OH264532 6.399 9.741 12.587 -0.4665 0.3606 0.2253 2653TIP3 H164533 6.413 9.682 12.661 0.6477 -1.0082 -1.0167 2653TIP3 H264534 6.472 9.803 12.591 -1.0867 1.0735 0.9485 2654TIP3 OH264535 0.131 8.803 7.935 0.2942 0.0247 0.1196 2654TIP3 H164536 0.104 8.791 8.026 -0.6013 -1.3467 -0.3042 2654TIP3 H264537 0.102 8.891 7.913 -0.9151 -0.2155 0.6866 2655TIP3 OH264538 7.857 2.737 2.682 -0.1996 0.0615 0.4918 2655TIP3 H164539 7.787 2.802 2.689 0.4471 1.0356 -1.2303 2655TIP3 H264540 7.818 2.663 2.636 -0.7964 -0.5777 1.9784 2656TIP3 OH264541 1.817 0.723 12.307 0.6779 -0.3481 0.2448 2656TIP3 H164542 1.831 0.789 12.375 -1.3486 -0.0989 0.4632 2656TIP3 H264543 1.780 0.771 12.234 -1.3051 -1.2550 0.5812 2657TIP3 OH264544 3.300 9.985 4.439 -0.1529 -0.0493 -0.6086 2657TIP3 H164545 3.311 9.923 4.511 0.1156 -0.1011 -0.6932 2657TIP3 H264546 3.207 10.005 4.438 0.0743 1.3007 0.8930 2658TIP3 OH264547 0.338 6.989 2.304 0.3169 -0.2208 0.2835 2658TIP3 H164548 0.403 6.920 2.314 0.8019 0.2077 0.1121 2658TIP3 H264549 0.339 7.009 2.210 -0.2920 -0.4303 0.2242 2659TIP3 OH264550 1.169 4.919 10.030 -0.2378 -0.5893 -0.5973 2659TIP3 H164551 1.222 4.951 10.103 -1.4995 -0.2126 0.1876 2659TIP3 H264552 1.151 4.998 9.978 0.5509 -0.8352 -1.2610 2660TIP3 OH264553 9.529 4.809 1.190 0.3493 -0.1779 -0.2369 2660TIP3 H164554 9.540 4.831 1.282 -1.9293 -0.6474 0.2042 2660TIP3 H264555 9.510 4.715 1.190 1.6264 -0.4678 -1.3235 2661TIP3 OH264556 7.716 11.618 9.211 0.3280 -0.0710 0.2397 2661TIP3 H164557 7.685 11.527 9.216 -1.0382 0.4361 1.6563 2661TIP3 H264558 7.707 11.640 9.118 -0.6544 -0.9529 0.0939 2662TIP3 OH264559 0.504 4.800 3.384 0.1458 0.1753 -0.2684 2662TIP3 H164560 0.589 4.842 3.395 0.1225 0.1879 -0.1376 2662TIP3 H264561 0.473 4.830 3.298 -0.1370 0.9014 0.0798 2663TIP3 OH264562 1.609 9.278 3.185 0.1526 -0.4696 0.4589 2663TIP3 H164563 1.694 9.235 3.196 0.0303 -0.5327 1.2436 2663TIP3 H264564 1.620 9.334 3.109 1.1396 0.0818 0.9869 2664TIP3 OH264565 0.041 3.833 10.222 0.7498 -0.1710 -0.2082 2664TIP3 H164566 -0.032 3.789 10.178 0.2928 -0.6220 0.9604 2664TIP3 H264567 0.077 3.767 10.281 1.1924 0.4867 0.2752 2665TIP3 OH264568 8.310 3.826 2.394 -0.1386 0.2990 0.9943 2665TIP3 H164569 8.285 3.914 2.367 -1.9816 0.6628 3.5032 2665TIP3 H264570 8.230 3.775 2.389 0.5726 -0.8658 1.0035 2666TIP3 OH264571 10.274 7.987 8.542 -0.0391 0.0645 -0.3316 2666TIP3 H164572 10.337 7.958 8.608 0.0515 0.6919 -0.1388 2666TIP3 H264573 10.327 8.006 8.465 -0.2069 -1.2235 -0.7872 2667TIP3 OH264574 2.429 7.309 11.030 -0.1306 -0.3889 -0.1044 2667TIP3 H164575 2.439 7.230 11.084 0.1575 -0.4553 -0.2535 2667TIP3 H264576 2.396 7.276 10.946 1.3165 -0.5207 -0.6511 2668TIP3 OH264577 8.038 7.064 13.003 0.3235 -0.5781 0.1637 2668TIP3 H164578 7.970 7.011 12.962 0.9682 -0.8614 -0.5650 2668TIP3 H264579 8.096 7.001 13.044 1.4602 -0.5179 -1.2691 2669TIP3 OH264580 10.319 6.772 12.588 -0.1681 0.0272 -0.2427 2669TIP3 H164581 10.296 6.688 12.550 -1.2185 -0.1475 0.7004 2669TIP3 H264582 10.294 6.837 12.522 -0.3936 -0.3413 -0.5205 2670TIP3 OH264583 10.705 8.536 1.421 -0.1449 -0.4339 -0.0607 2670TIP3 H164584 10.798 8.525 1.441 -0.1566 -0.7644 -0.1702 2670TIP3 H264585 10.688 8.473 1.351 -0.4262 -0.2970 -0.1199 2671TIP3 OH264586 3.266 4.254 12.355 0.2683 0.5400 1.0792 2671TIP3 H164587 3.297 4.344 12.349 -0.0062 0.6131 0.7262 2671TIP3 H264588 3.217 4.252 12.438 1.0031 0.4813 1.5236 2672TIP3 OH264589 3.264 1.754 11.705 0.9989 0.3931 -0.0027 2672TIP3 H164590 3.275 1.672 11.656 -0.2648 -0.4266 1.0229 2672TIP3 H264591 3.346 1.766 11.751 0.5262 -1.3836 1.3911 2673TIP3 OH264592 9.889 6.202 12.548 -0.0161 0.1109 -0.0402 2673TIP3 H164593 9.973 6.157 12.560 0.6406 1.0495 -0.9345 2673TIP3 H264594 9.904 6.263 12.476 -1.3027 0.7284 0.1758 2674TIP3 OH264595 8.733 3.741 8.634 -0.2326 -0.2763 0.0850 2674TIP3 H164596 8.670 3.677 8.598 -0.6717 0.2625 -0.1139 2674TIP3 H264597 8.759 3.794 8.559 -1.2379 0.9236 0.5437 2675TIP3 OH264598 2.366 5.056 2.648 0.5937 0.3626 -0.3313 2675TIP3 H164599 2.431 5.048 2.578 1.2770 -0.6183 0.3871 2675TIP3 H264600 2.311 4.978 2.638 0.8108 0.1244 0.3411 2676TIP3 OH264601 5.855 0.144 12.052 0.4576 0.2850 0.5022 2676TIP3 H164602 5.804 0.095 12.117 -0.5014 0.2634 -0.2474 2676TIP3 H264603 5.941 0.154 12.092 0.2382 -0.7509 1.2780 2677TIP3 OH264604 2.598 2.983 2.767 -0.3564 -0.2851 -0.2891 2677TIP3 H164605 2.545 3.054 2.730 -2.6502 -1.8521 -0.2218 2677TIP3 H264606 2.543 2.945 2.835 2.2599 0.1063 2.2422 2678TIP3 OH264607 11.698 9.654 11.318 0.1377 -0.0010 -0.6373 2678TIP3 H164608 11.630 9.673 11.253 0.6278 1.1821 -0.8188 2678TIP3 H264609 11.716 9.738 11.359 2.0795 -0.1246 -1.1511 2679TIP3 OH264610 1.557 6.741 8.090 0.0171 0.3316 0.1823 2679TIP3 H164611 1.500 6.706 8.021 -1.5788 1.1162 1.0528 2679TIP3 H264612 1.569 6.667 8.150 0.2989 0.0369 -0.2295 2680TIP3 OH264613 3.917 9.571 4.710 -0.5346 0.1260 -0.5339 2680TIP3 H164614 3.846 9.618 4.754 -0.2604 0.3774 -0.3577 2680TIP3 H264615 3.873 9.499 4.664 -0.7914 -0.3170 0.3889 2681TIP3 OH264616 9.102 9.064 12.464 0.5035 0.8653 0.8257 2681TIP3 H164617 9.120 8.986 12.516 0.6229 -0.1899 -0.7628 2681TIP3 H264618 9.180 9.075 12.409 0.0928 1.5586 0.3738 2682TIP3 OH264619 8.670 4.882 12.149 0.7958 0.3756 -0.3641 2682TIP3 H164620 8.639 4.819 12.083 1.1774 -1.3555 1.0372 2682TIP3 H264621 8.592 4.905 12.200 0.6047 1.2966 -1.0393 2683TIP3 OH264622 3.217 11.629 0.220 0.2363 0.0989 -0.2046 2683TIP3 H164623 3.243 11.538 0.236 1.0437 0.1255 -1.2224 2683TIP3 H264624 3.300 11.677 0.218 -0.1475 0.7680 -0.2149 2684TIP3 OH264625 9.972 11.101 2.450 -0.3161 0.2912 0.0382 2684TIP3 H164626 10.042 11.123 2.387 -0.6663 -0.9409 -0.8152 2684TIP3 H264627 9.900 11.160 2.427 0.1793 1.0755 0.4581 2685TIP3 OH264628 8.266 6.051 2.801 0.5746 0.2733 0.2821 2685TIP3 H164629 8.358 6.074 2.783 0.5062 0.1705 -0.2286 2685TIP3 H264630 8.234 6.016 2.717 0.3895 -0.7532 0.7669 2686TIP3 OH264631 8.384 4.702 3.759 0.4821 -0.3929 -0.3838 2686TIP3 H164632 8.309 4.757 3.737 -1.3974 -2.6060 0.1350 2686TIP3 H264633 8.414 4.736 3.843 -0.3685 0.1210 -0.2742 2687TIP3 OH264634 8.510 11.292 12.096 0.0071 -0.5247 0.1919 2687TIP3 H164635 8.416 11.312 12.092 0.3697 1.1894 -1.1531 2687TIP3 H264636 8.551 11.377 12.114 1.2917 -1.3330 1.2032 2688TIP3 OH264637 10.668 2.556 1.203 -0.0404 -0.2934 0.1670 2688TIP3 H164638 10.686 2.647 1.183 -3.2395 0.5962 0.8706 2688TIP3 H264639 10.633 2.557 1.292 0.2802 -2.2990 0.3717 2689TIP3 OH264640 3.406 9.583 4.326 0.3728 0.7533 0.0719 2689TIP3 H164641 3.326 9.592 4.377 -0.3234 1.1336 -1.0447 2689TIP3 H264642 3.403 9.655 4.264 1.2585 0.3909 -0.4075 2690TIP3 OH264643 6.916 11.327 10.606 0.4469 0.3807 0.3313 2690TIP3 H164644 6.954 11.361 10.687 1.4943 -1.5964 0.7398 2690TIP3 H264645 6.987 11.275 10.566 -0.7053 -0.4173 -0.7558 2691TIP3 OH264646 3.439 5.886 1.398 -0.1660 -0.2178 -0.2834 2691TIP3 H164647 3.509 5.922 1.452 -0.3202 -0.5344 0.1303 2691TIP3 H264648 3.482 5.863 1.316 0.2023 -0.3530 -0.0569 2692TIP3 OH264649 5.740 7.203 1.529 0.3129 0.3779 -0.2458 2692TIP3 H164650 5.738 7.298 1.539 -1.4143 0.2257 1.5434 2692TIP3 H264651 5.776 7.171 1.612 0.5425 -0.5576 -0.6917 2693TIP3 OH264652 5.591 9.151 1.687 0.3968 -0.3471 -0.3651 2693TIP3 H164653 5.576 9.136 1.594 -1.0492 -0.0268 -0.2174 2693TIP3 H264654 5.659 9.218 1.690 0.7717 -0.6762 -1.1735 2694TIP3 OH264655 0.782 1.719 10.500 0.2372 0.4037 0.3426 2694TIP3 H164656 0.755 1.708 10.409 0.0509 1.1550 0.3047 2694TIP3 H264657 0.711 1.681 10.551 -0.4683 1.5219 0.2154 2695TIP3 OH264658 0.908 10.999 11.368 -0.2601 0.1358 0.6094 2695TIP3 H164659 0.918 11.006 11.463 0.1024 -0.9037 0.6620 2695TIP3 H264660 0.943 10.912 11.346 -1.8636 -0.3405 -0.2660 2696TIP3 OH264661 2.945 10.505 2.105 0.0001 -0.1753 0.0839 2696TIP3 H164662 2.881 10.539 2.042 -0.2811 -1.9743 -0.6582 2696TIP3 H264663 3.030 10.536 2.071 -0.1793 -0.7917 -0.9815 2697TIP3 OH264664 10.510 6.252 2.962 -0.4248 -0.3183 0.4273 2697TIP3 H164665 10.462 6.268 3.043 -0.1115 -0.8056 0.7185 2697TIP3 H264666 10.564 6.175 2.981 0.8932 0.5361 0.3130 2698TIP3 OH264667 9.841 8.618 11.635 -0.0067 -0.2757 0.3330 2698TIP3 H164668 9.825 8.524 11.644 0.7614 -0.7934 -2.4799 2698TIP3 H264669 9.852 8.650 11.724 -1.5122 -2.6130 1.4365 2699TIP3 OH264670 5.614 8.710 4.487 -0.5119 0.8104 0.0079 2699TIP3 H164671 5.533 8.728 4.441 -0.9215 0.1888 0.4709 2699TIP3 H264672 5.607 8.619 4.515 -0.0463 1.0007 0.8082 2700TIP3 OH264673 4.420 2.512 1.256 0.2271 -0.1834 0.2360 2700TIP3 H164674 4.359 2.449 1.294 0.3428 -0.4449 -0.0050 2700TIP3 H264675 4.387 2.528 1.167 0.0416 0.3095 0.3894 2701TIP3 OH264676 11.827 3.830 9.505 -0.1492 0.1069 0.1067 2701TIP3 H164677 11.822 3.736 9.522 -0.1074 0.3968 1.8279 2701TIP3 H264678 11.765 3.870 9.566 1.2696 1.3514 0.8230 2702TIP3 OH264679 4.718 7.758 0.193 -0.6587 0.0017 0.2338 2702TIP3 H164680 4.760 7.785 0.112 0.0182 -1.1776 0.1649 2702TIP3 H264681 4.720 7.835 0.249 0.3085 0.3747 -0.2973 2703TIP3 OH264682 10.405 5.570 9.111 -0.3240 1.0680 0.2744 2703TIP3 H164683 10.322 5.604 9.078 0.0068 0.2909 -1.4838 2703TIP3 H264684 10.468 5.640 9.094 -0.0019 0.3854 -1.6166 2704TIP3 OH264685 2.384 7.666 1.007 -0.2663 0.2664 0.2359 2704TIP3 H164686 2.331 7.587 1.000 1.2831 -0.8487 0.6355 2704TIP3 H264687 2.433 7.655 1.088 0.0952 1.5647 0.2090 2705TIP3 OH264688 6.876 0.331 12.222 -0.4728 0.6275 -0.3408 2705TIP3 H164689 6.934 0.278 12.168 -0.6304 0.8459 -0.7218 2705TIP3 H264690 6.792 0.328 12.177 -0.6396 0.6978 -0.0390 2706TIP3 OH264691 8.742 3.316 1.034 -0.1094 -0.6885 0.0830 2706TIP3 H164692 8.694 3.372 1.095 -0.0828 -1.6264 1.0030 2706TIP3 H264693 8.832 3.319 1.065 -0.0917 -1.1599 0.0834 2707TIP3 OH264694 10.170 6.288 4.327 0.2152 0.5461 0.0674 2707TIP3 H164695 10.241 6.302 4.264 1.3826 -1.9858 0.6988 2707TIP3 H264696 10.126 6.209 4.296 -0.2885 0.2655 1.4601 2708TIP3 OH264697 9.331 9.166 8.491 0.3299 -0.4590 0.1609 2708TIP3 H164698 9.292 9.145 8.575 0.3209 1.0085 0.5501 2708TIP3 H264699 9.257 9.171 8.430 0.0547 0.7071 0.5605 2709TIP3 OH264700 11.417 2.756 9.934 0.0763 -0.3023 0.0482 2709TIP3 H164701 11.445 2.724 10.020 -0.7866 -0.5766 0.2402 2709TIP3 H264702 11.419 2.851 9.942 -0.9035 -0.3177 0.7021 2710TIP3 OH264703 0.643 0.415 1.808 0.0311 0.2693 -0.0309 2710TIP3 H164704 0.661 0.356 1.881 -2.7238 0.1590 0.6532 2710TIP3 H264705 0.668 0.501 1.841 -2.1554 0.3882 1.5493 2711TIP3 OH264706 7.386 0.208 4.019 -0.2068 0.1628 -0.2331 2711TIP3 H164707 7.461 0.258 3.987 -0.5044 -0.1010 -1.4038 2711TIP3 H264708 7.329 0.274 4.059 1.0247 0.2494 1.4829 2712TIP3 OH264709 8.080 3.375 2.400 0.0552 -0.1363 0.2836 2712TIP3 H164710 8.064 3.281 2.402 0.8734 -0.3549 -1.3766 2712TIP3 H264711 7.996 3.415 2.421 -0.1950 -1.2199 1.4436 2713TIP3 OH264712 3.461 7.242 1.157 0.9104 0.6241 -0.0697 2713TIP3 H164713 3.398 7.208 1.220 -0.5148 0.1623 -1.6588 2713TIP3 H264714 3.456 7.337 1.165 -0.9995 0.6484 -1.0541 2714TIP3 OH264715 9.213 6.410 10.450 -0.3014 -0.0191 0.3568 2714TIP3 H164716 9.225 6.317 10.470 -0.5166 -0.2875 -0.7301 2714TIP3 H264717 9.292 6.435 10.403 -1.2682 -0.2719 -1.4734 2715TIP3 OH264718 6.916 8.481 3.027 -0.1235 -0.3350 0.0034 2715TIP3 H164719 6.914 8.547 3.095 1.8149 0.9529 -1.0912 2715TIP3 H264720 6.911 8.531 2.945 0.6963 -1.5695 -0.8350 2716TIP3 OH264721 2.402 9.443 1.637 -0.1939 -0.2975 0.5886 2716TIP3 H164722 2.413 9.519 1.579 0.2716 -0.8293 -0.0369 2716TIP3 H264723 2.314 9.411 1.618 0.1192 -0.7319 -0.1540 2717TIP3 OH264724 2.873 7.595 3.048 -0.0958 -0.3161 0.1312 2717TIP3 H164725 2.915 7.521 3.091 -0.1904 -0.0878 0.6209 2717TIP3 H264726 2.788 7.604 3.092 -0.6478 -0.7387 -0.8131 2718TIP3 OH264727 8.904 11.015 4.311 -0.1755 0.0283 0.0957 2718TIP3 H164728 8.941 10.951 4.372 0.0980 -0.1204 -0.2218 2718TIP3 H264729 8.857 11.077 4.366 -2.1801 -1.5455 0.3064 2719TIP3 OH264730 10.178 3.113 2.227 0.2211 -0.1925 -0.0653 2719TIP3 H164731 10.147 3.199 2.199 2.2433 0.1218 -1.6658 2719TIP3 H264732 10.111 3.052 2.196 -0.0883 0.6285 -1.0835 2720TIP3 OH264733 10.252 2.719 0.955 -0.1000 -0.5256 0.1620 2720TIP3 H164734 10.223 2.761 1.036 2.2169 -0.4915 1.0603 2720TIP3 H264735 10.175 2.719 0.898 -1.3932 0.7662 1.8277 2721TIP3 OH264736 10.959 7.637 12.137 -0.4128 -0.2155 -0.3016 2721TIP3 H164737 11.013 7.713 12.158 0.6954 -0.5564 -1.7654 2721TIP3 H264738 10.937 7.648 12.044 -0.5130 -1.5058 -0.4478 2722TIP3 OH264739 1.149 0.102 11.753 -0.3319 -0.0904 -0.4922 2722TIP3 H164740 1.194 0.046 11.818 -2.3718 -1.1728 0.0639 2722TIP3 H264741 1.128 0.182 11.801 0.5150 0.2135 -0.6109 2723TIP3 OH264742 11.633 5.522 11.603 0.0497 0.2313 -0.1342 2723TIP3 H164743 11.699 5.556 11.542 -2.1079 0.6949 -2.3667 2723TIP3 H264744 11.594 5.600 11.643 -0.0748 0.0338 0.1338 2724TIP3 OH264745 3.416 5.025 10.619 -0.1181 0.0056 -0.1633 2724TIP3 H164746 3.340 5.017 10.562 0.5534 -1.0308 -0.9446 2724TIP3 H264747 3.434 4.936 10.647 -0.9253 0.5524 2.3899 2725TIP3 OH264748 2.250 8.158 9.732 -0.2305 -0.7815 -0.1907 2725TIP3 H164749 2.322 8.218 9.754 -1.0490 0.0077 0.3956 2725TIP3 H264750 2.263 8.083 9.789 0.1292 -0.6476 -0.0931 2726TIP3 OH264751 4.687 2.777 4.748 0.2039 -0.1672 0.7281 2726TIP3 H164752 4.765 2.832 4.741 1.0128 -1.4231 -1.1233 2726TIP3 H264753 4.719 2.694 4.782 -0.1732 -0.8750 -0.5633 2727TIP3 OH264754 4.626 6.639 12.506 -0.2246 0.2289 -0.2500 2727TIP3 H164755 4.674 6.710 12.463 -0.5805 0.4607 -0.2674 2727TIP3 H264756 4.616 6.669 12.597 -1.1041 0.5870 -0.4513 2728TIP3 OH264757 1.344 2.984 8.573 0.1289 0.1211 0.4043 2728TIP3 H164758 1.258 3.004 8.538 0.5863 -0.1482 -0.9267 2728TIP3 H264759 1.349 2.888 8.572 -0.4062 0.0169 2.6563 2729TIP3 OH264760 11.114 7.517 10.028 0.1484 0.4320 0.2249 2729TIP3 H164761 11.201 7.546 10.001 0.2349 0.6008 0.6674 2729TIP3 H264762 11.105 7.429 9.991 -0.1863 1.0672 -1.2889 2730TIP3 OH264763 7.601 7.049 0.597 -0.8025 -0.4714 0.3059 2730TIP3 H164764 7.669 6.987 0.625 -0.4074 0.6507 1.9487 2730TIP3 H264765 7.543 7.057 0.672 -1.8195 -0.1105 -0.4923 2731TIP3 OH264766 0.198 10.492 0.509 0.1586 0.1898 -0.0080 2731TIP3 H164767 0.134 10.420 0.510 -1.1147 1.1991 3.1579 2731TIP3 H264768 0.157 10.560 0.455 -1.1763 0.5565 1.4168 2732TIP3 OH264769 2.959 11.443 1.092 0.8104 0.0387 0.9002 2732TIP3 H164770 2.873 11.451 1.132 -0.2440 2.0495 -1.5073 2732TIP3 H264771 2.987 11.354 1.113 -1.2911 -0.2715 2.7627 2733TIP3 OH264772 6.190 8.253 12.860 0.1844 0.0488 -0.1420 2733TIP3 H164773 6.158 8.178 12.811 0.2946 0.1398 -0.3548 2733TIP3 H264774 6.168 8.234 12.951 -1.7509 0.7418 -0.4104 2734TIP3 OH264775 4.471 0.463 11.567 -0.0717 0.0904 0.1817 2734TIP3 H164776 4.449 0.511 11.486 0.4580 1.5811 0.8875 2734TIP3 H264777 4.565 0.474 11.576 -0.2371 0.6015 1.4044 2735TIP3 OH264778 7.112 7.028 9.365 -1.0909 1.0681 -0.2021 2735TIP3 H164779 7.040 6.974 9.331 -0.3776 1.2764 -2.2080 2735TIP3 H264780 7.185 7.011 9.304 0.8376 0.2679 2.1738 2736TIP3 OH264781 1.243 1.348 8.419 -0.2655 -0.3297 -0.1454 2736TIP3 H164782 1.334 1.344 8.448 -0.7095 0.6576 1.5024 2736TIP3 H264783 1.204 1.267 8.450 -0.6190 0.5097 1.7172 2737TIP3 OH264784 4.114 6.558 12.892 0.5335 0.5948 0.2805 2737TIP3 H164785 4.064 6.545 12.811 1.2857 -2.2676 0.1544 2737TIP3 H264786 4.048 6.557 12.962 -0.1255 3.1398 -0.2037 2738TIP3 OH264787 11.401 6.883 10.938 -0.2047 0.2538 0.1473 2738TIP3 H164788 11.423 6.884 11.031 -1.3079 0.3183 0.4232 2738TIP3 H264789 11.406 6.791 10.913 -0.7155 0.1250 0.4906 2739TIP3 OH264790 6.716 10.577 4.176 0.0166 0.1706 0.2355 2739TIP3 H164791 6.808 10.582 4.149 -0.1147 -0.2626 -0.3184 2739TIP3 H264792 6.706 10.647 4.241 0.4789 0.8794 -0.4404 2740TIP3 OH264793 7.862 10.922 2.887 -0.4662 -0.3562 0.3521 2740TIP3 H164794 7.885 10.832 2.861 -1.2974 -2.0826 4.6658 2740TIP3 H264795 7.776 10.913 2.929 -1.2511 2.8261 -0.3197 2741TIP3 OH264796 8.988 6.193 12.644 -0.3289 0.1169 -0.2568 2741TIP3 H164797 8.931 6.132 12.598 0.2134 -0.7055 0.1351 2741TIP3 H264798 8.958 6.280 12.617 -0.7832 -0.3297 -1.2275 2742TIP3 OH264799 4.677 7.708 2.299 -0.4065 -0.0463 -0.9800 2742TIP3 H164800 4.700 7.774 2.234 -0.2393 -0.9641 -1.8887 2742TIP3 H264801 4.660 7.757 2.379 -0.0381 1.0619 -1.5653 2743TIP3 OH264802 7.088 4.430 3.560 0.8667 -0.1590 0.3224 2743TIP3 H164803 7.159 4.386 3.606 2.1097 2.1103 0.6924 2743TIP3 H264804 7.106 4.414 3.467 1.7287 0.2094 0.4237 2744TIP3 OH264805 5.694 2.475 0.560 0.0045 0.0884 -0.3000 2744TIP3 H164806 5.632 2.404 0.544 2.6531 -2.1354 -1.4648 2744TIP3 H264807 5.682 2.496 0.653 -2.8478 0.2323 -0.6026 2745TIP3 OH264808 3.107 10.039 2.528 0.2382 -0.3591 -0.2635 2745TIP3 H164809 3.055 9.963 2.501 0.3871 -0.5720 0.0426 2745TIP3 H264810 3.100 10.041 2.623 -0.5560 0.5901 -0.3225 2746TIP3 OH264811 2.581 3.780 1.061 -0.5183 -0.5183 0.0976 2746TIP3 H164812 2.607 3.866 1.095 0.0962 -0.9910 0.8629 2746TIP3 H264813 2.558 3.730 1.139 2.5330 -2.1894 0.0912 2747TIP3 OH264814 9.639 8.283 0.370 -0.0210 0.5009 -0.5187 2747TIP3 H164815 9.592 8.310 0.449 -0.7682 -0.4829 -0.6070 2747TIP3 H264816 9.683 8.363 0.341 -1.1587 1.3252 -0.0888 2748TIP3 OH264817 2.192 9.539 3.647 0.7270 -0.9729 -0.1801 2748TIP3 H164818 2.122 9.513 3.708 -1.2847 -1.1774 -2.4289 2748TIP3 H264819 2.241 9.606 3.695 -1.4044 -0.3293 1.2980 2749TIP3 OH264820 0.691 4.474 11.200 0.1687 0.0132 0.3938 2749TIP3 H164821 0.614 4.530 11.207 0.6930 1.0400 -1.3895 2749TIP3 H264822 0.688 4.419 11.278 -3.7317 -1.7936 -0.7840 2750TIP3 OH264823 2.291 4.620 1.626 -0.1612 0.0082 -0.4748 2750TIP3 H164824 2.326 4.535 1.653 -3.1289 -1.4882 -0.8556 2750TIP3 H264825 2.239 4.648 1.702 -0.4723 0.6954 -0.9431 2751TIP3 OH264826 8.235 1.441 9.658 0.7147 0.3645 0.1156 2751TIP3 H164827 8.289 1.482 9.726 1.1779 0.7706 -0.4872 2751TIP3 H264828 8.175 1.384 9.706 2.4678 -1.0415 0.7284 2752TIP3 OH264829 6.103 11.185 13.181 0.1146 0.2317 -0.1664 2752TIP3 H164830 6.059 11.111 13.139 1.6161 -0.3880 -0.7501 2752TIP3 H264831 6.196 11.167 13.168 0.5302 1.9743 0.1412 2753TIP3 OH264832 11.770 6.611 0.542 0.1803 -0.1172 -0.3922 2753TIP3 H164833 11.837 6.660 0.589 -1.0673 0.2938 1.0170 2753TIP3 H264834 11.741 6.671 0.473 -0.9451 0.9882 0.9742 2754TIP3 OH264835 2.276 11.468 1.622 0.1227 -0.0129 0.0820 2754TIP3 H164836 2.334 11.395 1.643 1.7969 1.3814 0.6023 2754TIP3 H264837 2.273 11.520 1.703 -1.5888 0.1637 -0.0546 2755TIP3 OH264838 11.243 3.528 3.209 -0.0413 -0.2620 0.6101 2755TIP3 H164839 11.325 3.487 3.237 -0.2798 -0.1586 1.5057 2755TIP3 H264840 11.185 3.518 3.284 0.0222 2.0536 1.0467 2756TIP3 OH264841 3.479 3.685 12.405 -0.5836 -0.4802 -0.2788 2756TIP3 H164842 3.427 3.731 12.470 0.5395 0.0393 0.2744 2756TIP3 H264843 3.555 3.741 12.390 1.5450 -2.6965 1.4031 2757TIP3 OH264844 9.757 11.528 2.537 -0.3390 0.0008 0.1054 2757TIP3 H164845 9.743 11.484 2.622 1.2402 -1.1399 -0.1645 2757TIP3 H264846 9.834 11.583 2.552 0.9526 -1.4185 -0.9503 2758TIP3 OH264847 10.726 0.244 9.985 -0.2779 -0.3850 -0.5532 2758TIP3 H164848 10.811 0.221 10.021 -1.1807 1.1019 3.0434 2758TIP3 H264849 10.745 0.305 9.914 1.6483 -3.0278 -2.4872 2759TIP3 OH264850 1.013 0.770 4.800 0.3695 -0.1709 0.6049 2759TIP3 H164851 1.103 0.736 4.796 0.0285 -1.1046 0.5980 2759TIP3 H264852 1.014 0.847 4.744 0.8776 -0.8699 -0.3833 2760TIP3 OH264853 8.257 4.825 8.877 -0.4160 0.0870 -0.4253 2760TIP3 H164854 8.183 4.805 8.819 0.4550 -0.6808 -1.3101 2760TIP3 H264855 8.324 4.760 8.854 -0.2307 -0.6131 1.8438 2761TIP3 OH264856 2.543 1.038 3.182 -0.2932 0.0827 -0.7256 2761TIP3 H164857 2.633 1.044 3.151 -0.3359 -0.1348 -0.8901 2761TIP3 H264858 2.491 1.079 3.114 -0.4130 -0.6245 -1.0754 2762TIP3 OH264859 3.642 0.573 2.146 -0.3893 0.6210 -0.2135 2762TIP3 H164860 3.557 0.595 2.183 -1.4706 1.0180 -2.7620 2762TIP3 H264861 3.695 0.652 2.158 -0.8816 0.9226 -0.0118 2763TIP3 OH264862 9.997 10.710 8.754 -0.0462 -0.2116 -0.1599 2763TIP3 H164863 9.971 10.799 8.779 -0.1717 -0.8334 2.1103 2763TIP3 H264864 10.068 10.724 8.691 -1.3856 1.4660 -1.4271 2764TIP3 OH264865 10.079 6.888 10.577 1.0427 -0.1079 -0.7380 2764TIP3 H164866 10.045 6.977 10.572 0.8104 -0.2450 -2.0595 2764TIP3 H264867 10.137 6.889 10.653 0.0767 0.8159 0.0285 2765TIP3 OH264868 10.051 0.184 9.881 -0.1153 0.2975 -0.4867 2765TIP3 H164869 10.051 0.097 9.919 1.0209 -0.0584 -1.2261 2765TIP3 H264870 10.091 0.240 9.948 -2.3356 0.6127 0.6510 2766TIP3 OH264871 0.982 5.608 2.821 0.3647 -0.1771 0.0789 2766TIP3 H164872 0.998 5.532 2.765 1.9087 0.7237 -0.7548 2766TIP3 H264873 1.047 5.599 2.891 -1.1531 -0.9693 1.4596 2767TIP3 OH264874 11.520 4.516 0.462 0.3077 -0.0339 -0.3588 2767TIP3 H164875 11.601 4.503 0.512 2.4476 1.1491 -3.2508 2767TIP3 H264876 11.510 4.435 0.412 -0.5220 -0.3066 0.2338 2768TIP3 OH264877 8.202 3.543 3.735 -0.6427 -0.4326 0.2962 2768TIP3 H164878 8.287 3.544 3.690 -0.2095 -0.4623 1.1001 2768TIP3 H264879 8.152 3.476 3.689 -1.2586 1.4549 -2.0105 2769TIP3 OH264880 5.036 6.176 2.770 -0.2297 0.1102 -0.2784 2769TIP3 H164881 5.080 6.261 2.760 -1.8962 1.0996 0.3076 2769TIP3 H264882 4.981 6.187 2.848 0.3841 -1.9287 0.5040 2770TIP3 OH264883 2.613 5.400 9.742 -0.5673 -0.1497 0.3836 2770TIP3 H164884 2.658 5.377 9.823 0.3780 -0.3578 -0.1765 2770TIP3 H264885 2.673 5.370 9.673 1.4318 4.9147 -0.5088 2771TIP3 OH264886 8.590 3.541 8.470 0.3051 0.0426 0.4181 2771TIP3 H164887 8.580 3.587 8.387 -0.2338 -0.5808 0.1318 2771TIP3 H264888 8.500 3.523 8.499 0.4913 -2.0496 -0.1634 2772TIP3 OH264889 2.940 2.661 1.853 -0.2422 0.1259 -0.5117 2772TIP3 H164890 2.871 2.641 1.790 -1.7142 -0.3770 1.1857 2772TIP3 H264891 3.012 2.695 1.800 -1.9989 1.2477 -2.3079 2773TIP3 OH264892 10.409 10.003 4.268 0.1261 -0.0182 -0.0971 2773TIP3 H164893 10.422 10.078 4.326 1.2218 -0.1910 -0.0947 2773TIP3 H264894 10.353 9.943 4.317 -2.0874 1.4359 -0.6953 2774TIP3 OH264895 4.533 0.317 0.315 0.5309 -0.4375 0.2456 2774TIP3 H164896 4.524 0.410 0.297 0.2934 -0.0983 1.9115 2774TIP3 H264897 4.527 0.275 0.229 0.5170 1.0575 -0.5230 2775TIP3 OH264898 8.000 3.983 9.759 -0.0999 0.5319 0.1106 2775TIP3 H164899 8.025 4.025 9.677 -0.5372 -0.7955 -0.7434 2775TIP3 H264900 8.079 3.936 9.787 -0.3785 -0.2269 -0.3526 2776TIP3 OH264901 8.643 8.112 12.310 -0.1427 0.5004 -0.6141 2776TIP3 H164902 8.712 8.149 12.255 0.9154 -0.5958 -0.0984 2776TIP3 H264903 8.690 8.051 12.368 -1.8752 -2.6329 -2.2466 2777TIP3 OH264904 9.681 4.943 0.261 -0.2298 0.6021 0.4533 2777TIP3 H164905 9.687 4.960 0.167 -0.3278 0.8333 0.4895 2777TIP3 H264906 9.692 5.029 0.302 -1.2002 0.6594 0.6190 2778TIP3 OH264907 9.993 2.787 8.397 -0.0666 -0.7635 0.6343 2778TIP3 H164908 10.069 2.786 8.457 0.7178 -2.7383 -0.3171 2778TIP3 H264909 9.934 2.721 8.433 -0.5810 -0.4200 0.4238 2779TIP3 OH264910 8.806 2.273 3.388 0.5737 0.2649 -0.0782 2779TIP3 H164911 8.748 2.198 3.395 0.2146 0.4486 -0.9251 2779TIP3 H264912 8.784 2.313 3.303 0.1821 1.7871 0.7033 2780TIP3 OH264913 8.763 2.544 10.602 -0.4547 0.1891 0.9928 2780TIP3 H164914 8.754 2.456 10.639 2.1166 -0.5654 0.0255 2780TIP3 H264915 8.733 2.536 10.512 0.4067 0.1155 0.7047 2781TIP3 OH264916 7.370 2.428 10.965 -0.1999 0.4134 -0.3240 2781TIP3 H164917 7.363 2.484 11.042 -0.8112 0.5001 -0.4440 2781TIP3 H264918 7.453 2.381 10.977 -1.6529 -1.7772 1.8497 2782TIP3 OH264919 7.734 9.719 12.090 -0.3962 0.2319 0.2552 2782TIP3 H164920 7.740 9.724 12.185 2.3731 2.0884 0.1094 2782TIP3 H264921 7.694 9.802 12.064 0.6736 0.6063 -0.2515 2783TIP3 OH264922 6.664 6.901 4.742 -0.1134 -0.0763 0.2488 2783TIP3 H164923 6.738 6.944 4.786 -0.3833 -0.7047 1.3365 2783TIP3 H264924 6.676 6.808 4.759 -0.0329 -0.3865 -1.3406 2784TIP3 OH264925 4.809 1.856 2.463 -0.2595 0.0398 -0.1056 2784TIP3 H164926 4.804 1.937 2.413 3.9413 0.9651 0.6685 2784TIP3 H264927 4.820 1.883 2.554 -1.1874 -1.4895 0.5119 2785TIP3 OH264928 9.405 11.138 11.795 0.7166 -0.0696 -0.2879 2785TIP3 H164929 9.396 11.130 11.890 -0.0051 -2.4924 -0.4900 2785TIP3 H264930 9.495 11.110 11.777 1.0480 0.9530 -0.3038 2786TIP3 OH264931 9.000 10.857 11.527 0.0378 -0.1236 -0.5303 2786TIP3 H164932 9.069 10.915 11.559 -1.6825 0.7059 2.0157 2786TIP3 H264933 8.992 10.879 11.434 1.4462 1.5880 -0.2978 2787TIP3 OH264934 0.393 9.808 9.544 0.2097 0.4024 -0.7192 2787TIP3 H164935 0.484 9.836 9.544 0.0902 0.7941 -0.6513 2787TIP3 H264936 0.342 9.889 9.541 -0.1873 0.3640 2.0189 2788TIP3 OH264937 8.613 6.316 8.467 -0.2021 0.3847 0.3948 2788TIP3 H164938 8.658 6.400 8.479 -1.0225 1.0382 -0.8600 2788TIP3 H264939 8.681 6.257 8.434 0.4774 0.4104 1.6674 2789TIP3 OH264940 5.901 3.883 10.825 -0.0052 0.1541 -0.7596 2789TIP3 H164941 5.996 3.887 10.838 -0.1202 -0.3414 0.2750 2789TIP3 H264942 5.865 3.863 10.911 -0.9579 -1.0481 -1.4031 2790TIP3 OH264943 1.860 3.604 2.197 -0.1521 0.0370 0.4630 2790TIP3 H164944 1.788 3.667 2.203 0.2629 0.4603 1.2108 2790TIP3 H264945 1.881 3.584 2.288 -1.3126 -2.4162 0.2719 2791TIP3 OH264946 3.502 7.810 11.605 0.0652 -0.0259 0.0601 2791TIP3 H164947 3.554 7.882 11.639 -2.2583 1.5057 0.5932 2791TIP3 H264948 3.411 7.838 11.616 -0.8978 -1.9459 -2.1218 2792TIP3 OH264949 9.941 10.644 12.244 0.7928 -0.0165 0.1764 2792TIP3 H164950 9.977 10.556 12.233 -2.3603 -1.4370 0.1755 2792TIP3 H264951 9.958 10.687 12.160 2.0400 -0.7254 0.0443 2793TIP3 OH264952 0.115 1.963 10.059 -0.0691 -0.5691 0.4472 2793TIP3 H164953 0.162 1.947 10.141 -0.5417 -1.2798 0.5883 2793TIP3 H264954 0.068 1.881 10.043 1.5793 -1.2065 -1.5740 2794TIP3 OH264955 9.375 6.446 12.492 -0.0198 -0.0341 -0.3722 2794TIP3 H164956 9.393 6.418 12.403 -0.8778 -0.5872 -0.3808 2794TIP3 H264957 9.450 6.414 12.543 0.2609 -0.0953 -0.8199 2795TIP3 OH264958 1.331 4.746 10.516 0.1888 0.2121 0.1187 2795TIP3 H164959 1.297 4.681 10.454 2.3765 1.0172 -2.1282 2795TIP3 H264960 1.253 4.787 10.553 -1.3235 0.2234 -2.7717 2796TIP3 OH264961 2.314 3.801 0.272 -0.0272 0.2197 -0.7375 2796TIP3 H164962 2.336 3.786 0.364 2.9070 3.8270 -0.6403 2796TIP3 H264963 2.363 3.734 0.225 0.7873 0.1119 0.2226 2797TIP3 OH264964 7.608 10.858 10.010 0.5850 -0.1672 0.1188 2797TIP3 H164965 7.601 10.849 10.105 -0.9044 -0.0444 0.0494 2797TIP3 H264966 7.529 10.815 9.976 -0.0442 1.6902 -0.9146 2798TIP3 OH264967 0.693 10.223 2.561 -0.8180 -0.4643 -0.4693 2798TIP3 H164968 0.679 10.159 2.492 -0.3753 -2.2142 0.9893 2798TIP3 H264969 0.644 10.189 2.636 4.0987 -2.5501 2.2932 2799TIP3 OH264970 9.630 5.879 2.646 0.3795 0.2121 0.3480 2799TIP3 H164971 9.688 5.804 2.638 -1.7977 -1.4940 -0.2617 2799TIP3 H264972 9.603 5.880 2.738 -1.6228 -1.4329 -0.1592 2800TIP3 OH264973 8.842 9.994 4.014 0.4888 0.3180 1.0097 2800TIP3 H164974 8.833 9.933 3.941 1.9777 1.7304 -0.4104 2800TIP3 H264975 8.783 9.959 4.081 -1.1532 -0.8731 -0.9324 2801TIP3 OH264976 11.641 4.521 3.782 -0.2763 -0.3252 0.1877 2801TIP3 H164977 11.642 4.444 3.839 0.0969 -0.5259 -0.0827 2801TIP3 H264978 11.564 4.570 3.810 0.4659 0.1087 1.5766 2802TIP3 OH264979 1.092 4.631 1.488 -0.1771 -0.3258 0.0676 2802TIP3 H164980 1.145 4.578 1.429 0.4214 -0.5277 0.7645 2802TIP3 H264981 1.127 4.720 1.479 0.5784 -0.5305 0.8291 2803TIP3 OH264982 1.577 10.151 12.925 -0.0111 -0.2898 0.0038 2803TIP3 H164983 1.609 10.071 12.966 1.2801 0.3508 0.3168 2803TIP3 H264984 1.534 10.199 12.996 -0.8284 -0.7201 -0.1949 2804TIP3 OH264985 3.489 2.222 12.760 0.2947 -0.6893 0.0660 2804TIP3 H164986 3.511 2.280 12.833 -0.3683 0.5855 -0.6982 2804TIP3 H264987 3.447 2.147 12.801 -3.5537 1.6186 0.9139 2805TIP3 OH264988 2.565 0.300 4.292 -0.9122 -0.4960 -1.0569 2805TIP3 H164989 2.655 0.311 4.261 -1.8848 1.7107 -3.5077 2805TIP3 H264990 2.533 0.224 4.244 -0.4556 -1.1537 -0.3438 2806TIP3 OH264991 10.621 10.159 3.988 0.4314 0.2574 0.4004 2806TIP3 H164992 10.558 10.216 4.033 -0.8261 -0.7793 0.0214 2806TIP3 H264993 10.567 10.099 3.937 1.7899 0.9985 -2.0636 2807TIP3 OH264994 4.963 1.396 10.795 -0.0614 0.2371 -0.3894 2807TIP3 H164995 4.875 1.379 10.829 0.1845 0.8206 0.5760 2807TIP3 H264996 5.022 1.373 10.867 0.7630 -2.1850 -1.6952 2808TIP3 OH264997 8.214 10.769 12.990 -0.6337 0.1894 -0.6274 2808TIP3 H164998 8.303 10.746 12.964 -0.8324 -0.8385 -0.4618 2808TIP3 H264999 8.164 10.687 12.980 -1.7840 0.9889 -1.6784 2809TIP3 OH265000 4.013 2.757 2.630 0.0983 0.2927 0.1896 2809TIP3 H165001 3.937 2.811 2.652 -0.0610 0.1944 -0.1183 2809TIP3 H265002 3.986 2.709 2.552 0.1799 -0.3476 0.5511 2810TIP3 OH265003 7.482 8.004 4.697 0.2894 0.4785 0.0597 2810TIP3 H165004 7.448 8.059 4.768 1.4481 1.9419 -0.4971 2810TIP3 H265005 7.444 8.040 4.618 -2.1541 -2.0140 -0.0760 2811TIP3 OH265006 10.461 5.232 8.739 0.4720 -0.1153 -0.2884 2811TIP3 H165007 10.441 5.252 8.648 1.7345 -0.1337 -0.5750 2811TIP3 H265008 10.428 5.143 8.752 -0.1900 0.0826 -0.5668 2812TIP3 OH265009 7.013 5.883 1.730 -0.2756 0.2031 -0.0470 2812TIP3 H165010 7.090 5.832 1.754 0.2507 1.0844 0.1660 2812TIP3 H265011 7.020 5.964 1.781 -1.9577 -0.1944 0.8932 2813TIP3 OH265012 6.967 6.929 2.373 -0.0732 0.0380 -0.1637 2813TIP3 H165013 6.952 7.020 2.397 1.5461 0.7639 -1.6403 2813TIP3 H265014 6.926 6.919 2.287 0.6398 -0.2913 -0.4817 2814TIP3 OH265015 3.225 6.683 0.148 -0.1032 0.1169 0.3286 2814TIP3 H165016 3.200 6.770 0.179 0.0074 0.9435 -1.7422 2814TIP3 H265017 3.283 6.700 0.074 0.6340 -1.7473 0.4257 2815TIP3 OH265018 3.311 3.118 4.760 -0.5306 0.0176 0.0789 2815TIP3 H165019 3.290 3.162 4.678 0.9934 0.4940 -0.0987 2815TIP3 H265020 3.294 3.025 4.742 1.2277 -0.0858 -1.3298 2816TIP3 OH265021 4.345 1.279 4.183 -0.1935 -0.0116 0.1747 2816TIP3 H165022 4.329 1.256 4.091 -1.3253 -0.9391 0.5779 2816TIP3 H265023 4.440 1.274 4.192 -0.1692 -1.5828 -0.5520 2817TIP3 OH265024 5.683 8.764 0.989 -0.3359 0.5545 -0.1162 2817TIP3 H165025 5.611 8.746 0.929 -1.5385 -0.4915 1.5684 2817TIP3 H265026 5.699 8.681 1.034 -0.9129 1.7450 2.4888 2818TIP3 OH265027 11.748 7.850 9.549 0.6363 -0.7319 -0.0378 2818TIP3 H165028 11.760 7.937 9.588 3.1499 0.0507 -2.2496 2818TIP3 H265029 11.816 7.796 9.589 -1.2477 -1.9538 1.7206 2819TIP3 OH265030 7.400 0.902 3.709 -0.7196 -0.1625 -0.1262 2819TIP3 H165031 7.391 0.826 3.766 -4.8531 0.2989 0.1417 2819TIP3 H265032 7.443 0.868 3.630 -0.5677 -2.2658 0.8029 2820TIP3 OH265033 6.411 4.707 9.473 -0.4171 0.3468 -0.2504 2820TIP3 H165034 6.455 4.745 9.397 -1.8618 1.8823 -0.3967 2820TIP3 H265035 6.318 4.715 9.453 -0.8142 -0.0399 1.2923 2821TIP3 OH265036 8.330 7.971 11.890 -0.3522 -0.1791 0.0932 2821TIP3 H165037 8.317 7.879 11.867 0.8043 -0.4043 0.2996 2821TIP3 H265038 8.339 7.971 11.985 -1.8956 0.3524 0.2656 2822TIP3 OH265039 3.554 3.370 1.613 -0.2448 -0.0563 0.2906 2822TIP3 H165040 3.531 3.463 1.615 2.1933 0.7936 -2.8609 2822TIP3 H265041 3.540 3.340 1.703 -2.1823 3.0334 1.1740 2823TIP3 OH265042 2.850 1.706 9.407 0.6306 -0.5766 0.4547 2823TIP3 H165043 2.890 1.729 9.491 -1.8430 0.9168 1.3264 2823TIP3 H265044 2.800 1.783 9.382 -1.0902 -2.0439 -0.9030 2824TIP3 OH265045 7.080 5.367 9.648 0.3361 -0.0196 0.3895 2824TIP3 H165046 7.059 5.274 9.655 1.3194 -0.8207 -3.9581 2824TIP3 H265047 7.006 5.404 9.599 1.3183 0.7638 -0.5434 2825TIP3 OH265048 1.605 1.653 12.132 0.8133 0.2580 0.3988 2825TIP3 H165049 1.527 1.643 12.186 -1.3678 -2.4634 -2.8462 2825TIP3 H265050 1.664 1.583 12.161 -0.3103 -1.1440 -0.5880 2826TIP3 OH265051 6.561 3.423 4.300 -0.0663 -0.8751 0.4917 2826TIP3 H165052 6.514 3.418 4.383 0.9528 -0.8456 1.0963 2826TIP3 H265053 6.500 3.387 4.235 -1.3636 0.3008 1.0237 2827TIP3 OH265054 2.856 5.486 12.765 0.3218 -0.2822 0.3977 2827TIP3 H165055 2.911 5.410 12.783 -1.1496 -1.3070 0.7335 2827TIP3 H265056 2.768 5.458 12.789 -0.5819 0.8190 -1.3981 2828TIP3 OH265057 7.518 8.106 12.428 0.4177 0.5146 0.0436 2828TIP3 H165058 7.437 8.074 12.388 -0.5109 2.0651 0.5827 2828TIP3 H265059 7.508 8.201 12.429 2.1281 0.7220 0.4014 2829TIP3 OH265060 6.260 10.908 11.294 0.5885 0.2423 -0.0635 2829TIP3 H165061 6.255 10.993 11.339 -0.6031 -0.7539 1.8017 2829TIP3 H265062 6.172 10.872 11.302 0.5637 -0.4185 -2.4777 2830TIP3 OH265063 4.904 6.805 11.445 0.3323 0.2377 0.2337 2830TIP3 H165064 4.832 6.856 11.407 0.6973 1.7005 1.3999 2830TIP3 H265065 4.873 6.780 11.532 -0.2709 -2.5777 -0.7072 2831TIP3 OH265066 4.491 3.534 4.509 0.3174 -0.7993 0.0752 2831TIP3 H165067 4.418 3.484 4.472 -0.6302 1.2326 -0.9452 2831TIP3 H265068 4.560 3.528 4.444 -0.6356 1.0938 -1.1911 2832TIP3 OH265069 4.768 11.460 3.266 -0.2700 0.0619 0.2267 2832TIP3 H165070 4.759 11.390 3.202 -0.8219 0.2058 0.1433 2832TIP3 H265071 4.709 11.436 3.337 1.4274 -0.8578 1.3958 2833TIP3 OH265072 11.326 9.053 12.604 -0.1977 -0.2474 -0.2067 2833TIP3 H165073 11.355 9.036 12.515 -2.9807 -1.8182 -0.9327 2833TIP3 H265074 11.361 8.980 12.655 1.1055 0.4701 -0.0161 2834TIP3 OH265075 0.431 2.582 10.140 -0.1350 0.1448 0.5449 2834TIP3 H165076 0.466 2.651 10.084 -0.8910 -0.2924 -0.5188 2834TIP3 H265077 0.350 2.555 10.096 -1.4551 0.6576 2.5385 2835TIP3 OH265078 0.638 3.641 10.973 -0.2269 0.3533 0.1997 2835TIP3 H165079 0.607 3.694 11.047 -0.2601 1.6711 -0.7182 2835TIP3 H265080 0.564 3.638 10.913 0.2098 0.4045 -0.3531 2836TIP3 OH265081 11.780 11.423 8.514 -0.1160 1.0161 0.4138 2836TIP3 H165082 11.729 11.343 8.526 0.5586 0.6545 0.9441 2836TIP3 H265083 11.720 11.484 8.471 -0.4392 0.0210 -0.5843 2837TIP3 OH265084 5.695 10.895 12.912 -0.1027 0.0203 -0.0529 2837TIP3 H165085 5.637 10.876 12.838 0.1983 0.5539 -0.4242 2837TIP3 H265086 5.673 10.984 12.938 0.3063 0.0999 0.0278 2838TIP3 OH265087 10.546 8.113 12.585 -0.5874 -0.3140 0.2945 2838TIP3 H165088 10.581 8.201 12.599 -1.8090 -0.1368 2.6776 2838TIP3 H265089 10.494 8.122 12.504 0.8650 0.6179 -0.5788 2839TIP3 OH265090 5.385 8.337 2.171 0.0169 0.4117 0.3009 2839TIP3 H165091 5.383 8.244 2.148 -0.2590 0.8543 -1.6469 2839TIP3 H265092 5.325 8.345 2.246 -0.2470 -0.9063 0.2417 2840TIP3 OH265093 2.479 8.993 12.470 -0.1918 -0.2699 -0.4045 2840TIP3 H165094 2.533 8.922 12.436 -1.5270 -0.7544 -1.5729 2840TIP3 H265095 2.446 8.960 12.554 -0.7065 -0.9863 -0.8833 2841TIP3 OH265096 9.165 3.662 12.519 0.4719 -0.4751 -0.7664 2841TIP3 H165097 9.235 3.689 12.459 0.7434 -1.8928 -1.1164 2841TIP3 H265098 9.157 3.568 12.506 -1.6328 -0.3309 -0.8757 2842TIP3 OH265099 6.827 0.595 12.550 0.7967 0.4303 0.3788 2842TIP3 H165100 6.888 0.521 12.548 -0.6012 -0.7830 1.0063 2842TIP3 H265101 6.837 0.631 12.638 0.3936 0.0338 0.5905 2843TIP3 OH265102 3.311 5.735 1.601 -0.4177 -0.0143 0.4268 2843TIP3 H165103 3.353 5.780 1.529 -3.0728 -0.0558 -1.3039 2843TIP3 H265104 3.316 5.796 1.675 0.6430 0.8576 -0.3564 2844TIP3 OH265105 5.561 9.336 2.927 0.8961 -0.1100 -0.0319 2844TIP3 H165106 5.570 9.325 3.021 -1.0095 0.5555 0.2752 2844TIP3 H265107 5.603 9.258 2.889 0.4247 -1.1043 1.4172 2845TIP3 OH265108 11.108 2.019 8.804 0.5051 0.2971 -0.4580 2845TIP3 H165109 11.128 2.110 8.826 2.8390 -0.2380 -0.0387 2845TIP3 H265110 11.192 1.984 8.774 0.1038 -2.1871 1.0607 2846TIP3 OH265111 3.120 0.852 0.384 -0.1347 0.5028 -0.1547 2846TIP3 H165112 3.040 0.896 0.412 -0.5121 -0.4916 0.3727 2846TIP3 H265113 3.129 0.778 0.443 1.3039 0.7107 -0.0742 2847TIP3 OH265114 3.875 0.749 0.563 -0.2510 0.3634 -0.1307 2847TIP3 H165115 3.817 0.822 0.541 -0.2168 -0.5511 -3.9655 2847TIP3 H265116 3.834 0.673 0.521 1.3270 -1.2221 1.0715 2848TIP3 OH265117 11.261 7.903 9.956 -0.3264 0.2513 -0.2492 2848TIP3 H165118 11.227 7.862 10.035 -1.0277 -1.6268 -1.4581 2848TIP3 H265119 11.214 7.987 9.950 -0.4042 0.3334 1.1764 2849TIP3 OH265120 7.603 2.015 4.485 -0.5840 0.8569 -0.1642 2849TIP3 H165121 7.623 2.084 4.422 2.0360 -0.5697 -1.0926 2849TIP3 H265122 7.656 2.037 4.562 -1.2495 0.9021 0.2817 2850TIP3 OH265123 6.685 1.588 2.394 -0.3448 0.1780 0.7543 2850TIP3 H165124 6.651 1.498 2.391 0.3768 -0.0636 -0.6295 2850TIP3 H265125 6.704 1.602 2.487 -0.9795 -0.9001 1.0707 2851TIP3 OH265126 4.607 9.113 3.632 -0.4475 0.0006 -0.2974 2851TIP3 H165127 4.601 9.042 3.568 2.9902 0.1445 -0.9766 2851TIP3 H265128 4.582 9.072 3.715 0.7767 -1.8602 -0.7869 2852TIP3 OH265129 3.123 9.969 10.580 0.1501 -0.0995 0.2925 2852TIP3 H165130 3.135 10.001 10.491 2.6418 2.3465 1.3646 2852TIP3 H265131 3.030 9.945 10.584 -0.6301 1.9936 -2.2601 2853TIP3 OH265132 2.108 0.025 0.029 -0.5540 -0.3019 -0.5697 2853TIP3 H165133 2.102 -0.046 0.092 1.9068 0.7606 0.9708 2853TIP3 H265134 2.117 0.105 0.082 1.7700 0.6137 -2.1887 2854TIP3 OH265135 10.906 7.186 9.123 0.1336 -0.6409 0.8014 2854TIP3 H165136 10.862 7.172 9.207 0.8403 -1.2839 1.0832 2854TIP3 H265137 10.838 7.172 9.057 -0.0534 -1.8455 1.2161 2855TIP3 OH265138 2.243 0.434 13.133 0.0368 -0.3333 -0.0708 2855TIP3 H165139 2.277 0.512 13.178 -0.8438 -0.0589 0.1439 2855TIP3 H265140 2.228 0.464 13.043 0.4162 -0.4736 -0.1833 2856TIP3 OH265141 10.047 8.297 11.283 0.0196 -0.0662 0.5291 2856TIP3 H165142 10.070 8.355 11.356 -1.3320 1.3078 -0.0809 2856TIP3 H265143 10.113 8.317 11.216 2.1418 -2.3557 1.7904 2857TIP3 OH265144 1.171 7.383 1.097 -0.3239 0.1350 0.3870 2857TIP3 H165145 1.242 7.383 1.161 -0.2629 -1.3197 0.3477 2857TIP3 H265146 1.182 7.301 1.049 -0.6749 0.9440 -1.1529 2858TIP3 OH265147 4.670 5.925 3.961 0.7385 -0.1809 -0.7127 2858TIP3 H165148 4.588 5.955 3.923 -0.9226 -2.4505 0.8388 2858TIP3 H265149 4.656 5.929 4.056 2.0621 -1.5173 -0.4184 2859TIP3 OH265150 3.937 0.226 10.482 0.3345 0.4954 -0.1364 2859TIP3 H165151 3.888 0.195 10.405 0.2336 -0.5002 0.3075 2859TIP3 H265152 4.005 0.282 10.446 -0.7378 1.4193 -0.8202 2860TIP3 OH265153 9.961 3.488 3.249 -0.3841 -0.4513 -0.2604 2860TIP3 H165154 9.893 3.428 3.280 -1.6918 1.3834 0.5927 2860TIP3 H265155 9.955 3.563 3.307 2.6536 -0.3342 0.0701 2861TIP3 OH265156 10.377 3.340 4.456 -0.6610 -0.0307 -0.3275 2861TIP3 H165157 10.357 3.273 4.391 -1.8691 0.0261 -0.0306 2861TIP3 H265158 10.305 3.336 4.518 0.5692 -0.2343 1.1570 2862TIP3 OH265159 2.169 8.281 9.312 0.0103 0.0509 -0.3045 2862TIP3 H165160 2.127 8.206 9.270 -0.3548 0.2229 -0.2498 2862TIP3 H265161 2.210 8.329 9.240 -1.4959 0.9192 -0.6256 2863TIP3 OH265162 7.791 6.620 11.871 0.5944 -0.2930 0.2202 2863TIP3 H165163 7.723 6.624 11.803 2.3262 -1.9295 -1.7452 2863TIP3 H265164 7.770 6.693 11.930 -2.0176 0.1222 -1.0674 2864TIP3 OH265165 8.507 10.270 12.643 -0.3185 -0.0213 -0.0483 2864TIP3 H165166 8.540 10.249 12.556 -1.4350 1.1248 -0.7817 2864TIP3 H265167 8.435 10.332 12.628 0.1373 1.0296 1.7377 2865TIP3 OH265168 5.067 11.797 11.966 -0.0687 0.0364 -0.1298 2865TIP3 H165169 5.011 11.720 11.954 1.0839 -0.7588 -0.5506 2865TIP3 H265170 5.012 11.871 11.938 -1.0757 -0.6612 -0.0425 2866TIP3 OH265171 0.715 11.596 12.712 0.2635 -0.7170 -0.6560 2866TIP3 H165172 0.759 11.511 12.703 1.6195 0.1156 -2.7219 2866TIP3 H265173 0.783 11.660 12.691 -1.2255 0.7814 -1.1163 2867TIP3 OH265174 7.721 6.294 1.364 -0.1461 -0.2886 0.2284 2867TIP3 H165175 7.663 6.346 1.309 1.6909 -0.0035 -1.5784 2867TIP3 H265176 7.793 6.354 1.386 1.3070 -1.6067 -0.7283 2868TIP3 OH265177 4.252 7.556 11.507 0.6347 -0.3342 -0.0415 2868TIP3 H165178 4.241 7.651 11.513 0.9677 -0.3594 1.1906 2868TIP3 H265179 4.221 7.523 11.591 -1.3914 -1.5328 -1.1825 2869TIP3 OH265180 4.645 10.098 12.594 0.2283 -0.1060 0.1638 2869TIP3 H165181 4.585 10.165 12.628 0.2484 -1.0144 2.1400 2869TIP3 H265182 4.671 10.048 12.671 1.0268 -1.7546 -1.1064 2870TIP3 OH265183 6.125 7.540 4.219 -0.1669 -0.0231 0.1673 2870TIP3 H165184 6.165 7.613 4.266 1.8628 -1.2484 0.4886 2870TIP3 H265185 6.085 7.487 4.288 -1.6316 0.7300 -0.0650 2871TIP3 OH265186 9.658 5.492 10.511 -0.7054 0.0364 -0.4436 2871TIP3 H165187 9.618 5.466 10.595 -1.0689 0.2316 -0.5557 2871TIP3 H265188 9.609 5.442 10.446 -0.2630 -0.2992 -0.5254 2872TIP3 OH265189 2.718 6.508 12.749 -0.1726 0.1343 0.3674 2872TIP3 H165190 2.636 6.541 12.785 -0.8716 -0.4240 -0.6732 2872TIP3 H265191 2.785 6.545 12.806 -1.1074 0.9851 0.9610 2873TIP3 OH265192 8.108 10.773 2.673 0.5254 -0.5960 0.0050 2873TIP3 H165193 8.145 10.857 2.698 -0.1542 0.3002 -1.8203 2873TIP3 H265194 8.181 10.723 2.638 0.5722 0.0921 -0.9300 2874TIP3 OH265195 10.430 4.285 10.946 -0.4176 0.3548 0.6051 2874TIP3 H165196 10.342 4.289 10.908 -0.0500 -0.5298 -0.3793 2874TIP3 H265197 10.489 4.298 10.872 0.2979 -0.1709 1.0696 2875TIP3 OH265198 11.251 4.290 2.504 -0.6457 -0.2892 0.6475 2875TIP3 H165199 11.315 4.349 2.463 1.2218 -0.2113 3.3581 2875TIP3 H265200 11.167 4.335 2.496 0.1160 0.9929 -0.5015 2876TIP3 OH265201 8.821 6.489 12.019 0.1789 0.2482 -0.0023 2876TIP3 H165202 8.751 6.435 12.057 1.1668 -0.5530 0.7425 2876TIP3 H265203 8.804 6.487 11.925 -0.5791 -0.2712 0.1343 2877TIP3 OH265204 4.035 10.577 2.271 0.0389 -0.0706 -0.2157 2877TIP3 H165205 4.044 10.534 2.356 -1.1968 -0.6439 -0.3504 2877TIP3 H265206 3.997 10.663 2.292 -2.1968 -0.9836 -0.3063 2878TIP3 OH265207 9.486 4.903 11.337 -0.0977 -0.2244 0.2744 2878TIP3 H165208 9.479 4.809 11.317 1.0910 -0.3247 0.2780 2878TIP3 H265209 9.469 4.909 11.431 -1.8119 -0.2165 0.0036 2879TIP3 OH265210 0.471 4.038 12.736 0.1611 -0.0091 -0.2161 2879TIP3 H165211 0.541 3.985 12.774 0.2926 -0.1512 -0.6391 2879TIP3 H265212 0.425 4.075 12.811 -0.5731 -1.5466 0.1409 2880TIP3 OH265213 5.927 6.719 3.749 0.2075 0.7464 -0.2062 2880TIP3 H165214 5.995 6.758 3.693 -0.1962 1.4297 -0.2350 2880TIP3 H265215 5.849 6.772 3.731 -0.4298 -0.2377 -0.4331 2881TIP3 OH265216 10.762 4.559 1.472 -0.0608 0.3874 0.7530 2881TIP3 H165217 10.757 4.654 1.482 -0.6099 0.2911 1.4703 2881TIP3 H265218 10.672 4.529 1.485 0.0299 -0.1943 0.0881 2882TIP3 OH265219 3.173 4.487 3.149 0.1185 -0.0140 0.1634 2882TIP3 H165220 3.265 4.515 3.145 0.3353 -0.7781 -0.3704 2882TIP3 H265221 3.141 4.521 3.233 0.9110 0.1883 0.3894 2883TIP3 OH265222 5.731 1.092 0.554 -0.0256 -0.3379 0.6613 2883TIP3 H165223 5.663 1.159 0.549 0.6300 0.3404 0.7151 2883TIP3 H265224 5.728 1.062 0.645 0.3496 0.3344 0.9008 2884TIP3 OH265225 8.677 5.157 1.968 0.5492 0.4462 0.1329 2884TIP3 H165226 8.636 5.089 2.022 1.0716 -0.2383 -0.3104 2884TIP3 H265227 8.648 5.137 1.879 -0.7383 1.8808 0.1975 2885TIP3 OH265228 2.249 5.424 4.429 0.0817 -0.3240 -0.2630 2885TIP3 H165229 2.189 5.443 4.356 1.7817 -0.1113 -1.6783 2885TIP3 H265230 2.335 5.452 4.397 0.7167 0.9909 2.3366 2886TIP3 OH265231 10.521 5.513 12.813 -0.2287 0.4313 -0.1168 2886TIP3 H165232 10.534 5.418 12.818 0.9629 0.6090 1.0653 2886TIP3 H265233 10.590 5.548 12.869 -0.5693 2.0093 -0.6563 2887TIP3 OH265234 8.572 8.098 9.067 -0.4133 -0.0241 0.9697 2887TIP3 H165235 8.513 8.030 9.098 0.0790 -0.7376 0.3784 2887TIP3 H265236 8.514 8.167 9.035 -0.9455 -0.8639 0.0682 2888TIP3 OH265237 0.435 11.129 11.447 0.1647 -0.6472 0.0859 2888TIP3 H165238 0.417 11.103 11.356 -3.6517 -0.4259 0.6265 2888TIP3 H265239 0.350 11.154 11.482 2.1096 3.9906 2.3674 2889TIP3 OH265240 9.510 1.117 1.054 -0.5803 -0.0384 -0.6018 2889TIP3 H165241 9.525 1.167 1.134 -0.2791 -0.8601 -0.1231 2889TIP3 H265242 9.415 1.107 1.048 -0.6858 1.1836 -1.0875 2890TIP3 OH265243 10.913 10.701 11.779 0.6070 0.4915 -0.0554 2890TIP3 H165244 11.004 10.721 11.803 1.5936 -0.2582 -2.8076 2890TIP3 H265245 10.900 10.745 11.695 -1.6475 0.6567 0.3221 2891TIP3 OH265246 11.301 0.561 3.314 0.2463 -0.2278 0.5946 2891TIP3 H165247 11.329 0.592 3.400 0.8571 -0.3367 0.4364 2891TIP3 H265248 11.335 0.626 3.253 -0.7107 0.1848 0.4744 2892TIP3 OH265249 7.142 1.070 3.965 0.1780 0.4401 0.5408 2892TIP3 H165250 7.124 0.976 3.961 0.3610 0.4031 0.5725 2892TIP3 H265251 7.082 1.103 4.031 -1.5885 0.7566 -1.1369 2893TIP3 OH265252 10.718 4.117 1.424 0.5272 0.0722 -0.3122 2893TIP3 H165253 10.657 4.189 1.406 0.9511 0.2548 -1.0655 2893TIP3 H265254 10.665 4.038 1.409 0.3701 0.2272 -0.5919 2894TIP3 OH265255 0.230 4.568 11.297 -0.1508 0.2488 -0.1039 2894TIP3 H165256 0.260 4.516 11.372 -0.0400 1.0752 0.4367 2894TIP3 H265257 0.138 4.587 11.316 -0.2427 0.0924 -0.3911 2895TIP3 OH265258 4.594 0.469 4.652 0.4997 -0.4450 0.6797 2895TIP3 H165259 4.635 0.475 4.739 -0.5221 0.3720 1.1410 2895TIP3 H265260 4.625 0.386 4.616 0.7600 -0.9187 1.9274 2896TIP3 OH265261 7.886 10.923 9.351 -0.1173 0.2594 0.3363 2896TIP3 H165262 7.981 10.920 9.352 -0.0253 0.1076 -2.1975 2896TIP3 H265263 7.858 10.832 9.342 -0.5318 0.2931 1.1442 2897TIP3 OH265264 10.987 2.969 10.438 -0.2486 0.2784 -1.0085 2897TIP3 H165265 10.966 3.008 10.353 -2.1094 -0.0735 -0.7663 2897TIP3 H265266 10.903 2.937 10.470 0.9627 -2.8207 -0.6147 2898TIP3 OH265267 8.855 10.714 12.617 -0.4969 0.0757 -0.3392 2898TIP3 H165268 8.830 10.803 12.592 -0.6618 0.4697 1.1307 2898TIP3 H265269 8.916 10.686 12.549 -2.0336 0.5032 -1.9551 2899TIP3 OH265270 6.960 1.020 10.070 0.1573 0.8363 -0.3805 2899TIP3 H165271 7.020 0.947 10.085 -0.5576 0.1930 -0.5898 2899TIP3 H265272 6.900 1.018 10.144 -0.2912 0.7749 -0.7390 2900TIP3 OH265273 2.007 0.046 8.392 0.1462 0.0847 0.0045 2900TIP3 H165274 1.928 -0.004 8.374 0.6493 -0.2402 -1.4025 2900TIP3 H265275 2.013 0.047 8.488 -2.3050 1.3302 0.2274 2901TIP3 OH265276 2.223 1.499 9.027 -0.1148 -0.3917 0.3077 2901TIP3 H165277 2.306 1.450 9.029 0.1151 -0.0159 2.2303 2901TIP3 H265278 2.161 1.441 9.071 -1.1319 -1.0110 -1.8218 2902TIP3 OH265279 3.064 0.213 12.041 0.4171 0.2389 -0.1827 2902TIP3 H165280 3.060 0.287 11.980 -0.1125 0.8487 0.5731 2902TIP3 H265281 3.115 0.245 12.115 0.1476 -0.1376 0.1702 2903TIP3 OH265282 0.987 0.299 3.137 0.1388 0.3529 0.2630 2903TIP3 H165283 0.979 0.390 3.167 0.3667 0.4615 -0.0015 2903TIP3 H265284 0.907 0.283 3.087 0.3346 0.5749 -0.1243 2904TIP3 OH265285 5.504 1.961 0.947 0.4298 0.7042 0.4667 2904TIP3 H165286 5.429 2.017 0.929 0.8905 0.4576 -2.7767 2904TIP3 H265287 5.537 1.991 1.032 -2.3316 1.8605 1.2378 2905TIP3 OH265288 11.095 2.519 10.580 -0.4273 0.2927 0.0879 2905TIP3 H165289 11.012 2.490 10.542 -1.2431 1.1816 1.1268 2905TIP3 H265290 11.154 2.528 10.505 -1.1320 -0.7531 -0.6217 2906TIP3 OH265291 0.790 1.652 1.044 -0.0971 0.0511 -0.3323 2906TIP3 H165292 0.826 1.670 0.957 -0.2020 -0.8558 -0.5791 2906TIP3 H265293 0.734 1.576 1.030 1.8192 -1.7118 0.9719 2907TIP3 OH265294 2.301 5.524 2.039 0.2315 0.3708 -0.1080 2907TIP3 H165295 2.375 5.582 2.017 0.1747 0.5177 0.0847 2907TIP3 H265296 2.342 5.450 2.085 0.3506 0.0627 -0.6967 2908TIP3 OH265297 8.200 9.878 4.291 -0.4624 -0.2813 0.5206 2908TIP3 H165298 8.120 9.886 4.240 -0.8999 -0.8978 1.0774 2908TIP3 H265299 8.192 9.946 4.358 0.2602 0.7360 -0.4029 2909TIP3 OH265300 10.969 4.656 0.842 0.3807 -0.1124 0.1411 2909TIP3 H165301 10.944 4.566 0.860 1.7144 -0.1470 2.0625 2909TIP3 H265302 10.966 4.663 0.746 0.1661 -2.1409 -0.0358 2910TIP3 OH265303 10.095 7.368 12.890 -0.4685 -0.5139 -0.3711 2910TIP3 H165304 10.157 7.301 12.919 0.5288 0.8489 0.7993 2910TIP3 H265305 10.103 7.368 12.794 0.1249 -1.4679 -0.3395 2911TIP3 OH265306 9.164 2.312 12.623 -0.4384 0.3443 -0.0688 2911TIP3 H165307 9.240 2.280 12.574 0.0260 1.4424 -0.0876 2911TIP3 H265308 9.119 2.371 12.562 -1.8840 -1.0412 -0.4132 2912TIP3 OH265309 8.430 8.869 12.137 -0.1331 0.5914 0.0067 2912TIP3 H165310 8.483 8.837 12.210 -1.3054 1.9242 1.5214 2912TIP3 H265311 8.387 8.791 12.103 0.3439 -0.0448 0.8016 2913TIP3 OH265312 2.861 7.757 11.258 -0.0464 0.3383 -0.1799 2913TIP3 H165313 2.893 7.808 11.184 0.7969 1.1722 0.7220 2913TIP3 H265314 2.788 7.809 11.293 -0.4427 -0.0520 -0.4235 2914TIP3 OH265315 1.531 9.582 3.045 0.5607 0.1632 -0.2011 2914TIP3 H165316 1.522 9.525 2.968 0.6855 0.3116 -0.3245 2914TIP3 H265317 1.538 9.670 3.009 -2.1423 0.5573 0.0704 2915TIP3 OH265318 5.680 7.007 5.342 -0.3200 -0.3418 0.3180 2915TIP3 H165319 5.748 6.968 5.288 -1.1536 -1.3398 -0.0383 2915TIP3 H265320 5.655 7.086 5.295 -0.6255 -0.8883 -0.4616 2916TIP3 OH265321 8.533 8.999 2.079 0.0348 -0.0622 0.0323 2916TIP3 H165322 8.539 9.068 2.014 -1.7506 2.0539 1.9355 2916TIP3 H265323 8.617 9.000 2.124 0.3753 0.1772 -0.5983 2917TIP3 OH265324 5.711 2.600 0.819 -0.6709 -0.0334 -0.4901 2917TIP3 H165325 5.679 2.689 0.827 -0.0639 0.3202 -1.7554 2917TIP3 H265326 5.777 2.592 0.888 -2.2160 -0.2291 1.0266 2918TIP3 OH265327 1.543 5.022 -0.015 -0.2931 0.3291 -0.0508 2918TIP3 H165328 1.457 4.992 -0.043 0.3542 -1.7713 0.0822 2918TIP3 H265329 1.549 4.998 0.078 -0.7883 3.4758 0.9379 2919TIP3 OH265330 6.632 2.678 3.557 -0.3699 -0.1461 0.1958 2919TIP3 H165331 6.679 2.753 3.593 1.5271 -2.3637 2.7638 2919TIP3 H265332 6.539 2.698 3.573 0.1503 1.1427 1.8973 2920TIP3 OH265333 9.336 5.432 8.836 0.1373 -0.2384 0.3595 2920TIP3 H165334 9.390 5.355 8.820 -1.0168 -0.8432 -0.8628 2920TIP3 H265335 9.247 5.404 8.815 -0.3493 1.3527 0.1287 2921TIP3 OH265336 0.484 2.345 10.257 -0.3955 -0.1142 -0.2320 2921TIP3 H165337 0.477 2.433 10.222 0.3291 0.6748 1.4758 2921TIP3 H265338 0.407 2.299 10.223 -0.4206 0.9558 -1.6934 2922TIP3 OH265339 11.552 1.004 2.981 -0.1969 0.5623 0.2177 2922TIP3 H165340 11.573 1.095 2.962 -0.7271 1.0330 1.6889 2922TIP3 H265341 11.564 0.958 2.898 -0.3322 2.0411 -0.6588 2923TIP3 OH265342 4.861 5.153 13.136 -0.6429 0.5032 -0.0910 2923TIP3 H165343 4.860 5.204 13.217 -1.7940 -0.4171 0.4891 2923TIP3 H265344 4.769 5.133 13.119 -0.2787 -0.6493 -0.7771 2924TIP3 OH265345 6.374 9.057 4.939 -0.4746 1.0538 0.4621 2924TIP3 H165346 6.359 9.028 5.029 -1.1394 0.7898 0.2738 2924TIP3 H265347 6.314 9.003 4.887 0.3763 0.7454 -0.2063 2925TIP3 OH265348 8.812 5.072 10.618 0.3063 -0.1707 -0.3547 2925TIP3 H165349 8.779 5.148 10.571 -2.3493 -0.6830 0.4979 2925TIP3 H265350 8.820 5.101 10.709 -0.8741 -0.8820 0.0074 2926TIP3 OH265351 0.952 1.763 11.451 -0.3318 0.1500 0.0439 2926TIP3 H165352 0.902 1.715 11.517 0.2926 -1.8138 -0.8479 2926TIP3 H265353 0.906 1.847 11.443 -1.3195 -0.1638 1.8367 2927TIP3 OH265354 7.203 3.087 4.193 -0.3106 0.0413 0.1901 2927TIP3 H165355 7.134 3.088 4.258 0.2029 -0.8812 0.7816 2927TIP3 H265356 7.277 3.044 4.237 1.3665 2.7700 0.2871 2928TIP3 OH265357 7.056 2.025 2.889 0.6277 0.1728 -0.2029 2928TIP3 H165358 7.127 1.969 2.921 0.7567 2.1042 3.4834 2928TIP3 H265359 7.088 2.115 2.904 -1.6469 1.1314 -0.7076 2929TIP3 OH265360 5.981 5.126 3.503 -0.5391 -0.2287 -0.2439 2929TIP3 H165361 5.958 5.166 3.587 0.9118 0.1293 0.0164 2929TIP3 H265362 5.899 5.124 3.454 -1.3912 -0.3490 1.1323 2930TIP3 OH265363 6.109 3.301 2.517 -0.4846 -0.6612 0.2428 2930TIP3 H165364 6.124 3.394 2.501 -0.5232 -0.2196 2.4270 2930TIP3 H265365 6.195 3.266 2.538 -0.4027 -1.2434 -0.9720 2931TIP3 OH265366 1.260 2.507 10.236 0.1907 0.2328 0.1487 2931TIP3 H165367 1.327 2.518 10.169 1.3759 -1.1149 1.0370 2931TIP3 H265368 1.207 2.433 10.205 -0.1209 0.5001 0.0415 2932TIP3 OH265369 9.662 6.813 8.790 -0.7201 0.2888 -0.4139 2932TIP3 H165370 9.592 6.849 8.845 -1.7585 -2.6021 0.3397 2932TIP3 H265371 9.742 6.832 8.838 -1.2528 1.0715 0.2064 2933TIP3 OH265372 2.288 7.774 12.663 0.2654 -0.4669 0.3115 2933TIP3 H165373 2.323 7.708 12.723 0.1660 0.7012 1.6966 2933TIP3 H265374 2.331 7.855 12.689 -0.6563 0.2838 -0.4580 2934TIP3 OH265375 9.979 9.124 4.134 -0.2709 -0.0942 0.6972 2934TIP3 H165376 9.896 9.110 4.180 -1.7669 -1.1049 -2.0447 2934TIP3 H265377 10.004 9.037 4.103 -1.0413 0.8105 -2.9004 2935TIP3 OH265378 7.455 2.488 9.288 -0.4071 -0.5174 0.1204 2935TIP3 H165379 7.484 2.549 9.356 0.4288 -1.0614 0.2755 2935TIP3 H265380 7.373 2.525 9.256 0.0218 0.6254 0.2873 2936TIP3 OH265381 5.984 2.446 9.260 -0.1789 -0.3870 -0.2317 2936TIP3 H165382 5.946 2.366 9.298 0.1337 -0.2453 0.3908 2936TIP3 H265383 5.924 2.516 9.285 0.6573 -0.1020 1.0879 2937TIP3 OH265384 7.066 3.768 9.514 0.6453 -0.5701 0.2019 2937TIP3 H165385 7.106 3.844 9.472 -1.9350 0.0310 -1.3745 2937TIP3 H265386 7.064 3.701 9.445 0.2021 -1.0533 0.6753 2938TIP3 OH265387 9.360 5.205 3.239 0.1105 -0.4945 -0.1253 2938TIP3 H165388 9.371 5.114 3.266 -3.1792 -1.6593 -2.0954 2938TIP3 H265389 9.364 5.202 3.143 0.9928 1.6696 -0.2117 2939TIP3 OH265390 7.854 10.962 3.233 0.1308 -0.1355 -0.1876 2939TIP3 H165391 7.792 11.030 3.260 -0.7383 -0.9596 -0.0535 2939TIP3 H265392 7.867 10.977 3.139 0.2298 0.4389 -0.0831 2940TIP3 OH265393 3.898 3.559 10.665 -0.4518 -0.6808 -0.2018 2940TIP3 H165394 3.853 3.641 10.646 -2.6361 -1.8344 -0.3447 2940TIP3 H265395 3.896 3.510 10.583 0.5390 -1.0388 -0.0352 2941TIP3 OH265396 8.379 11.799 1.335 0.1769 -0.2127 0.1543 2941TIP3 H165397 8.471 11.774 1.339 0.2221 0.0905 1.5141 2941TIP3 H265398 8.331 11.720 1.361 0.0686 -0.2232 -0.0687 2942TIP3 OH265399 1.477 2.299 11.810 -0.1013 0.0288 -0.0379 2942TIP3 H165400 1.387 2.323 11.792 0.2906 0.4225 -1.6146 2942TIP3 H265401 1.529 2.359 11.756 0.9961 -2.1745 -1.5754 2943TIP3 OH265402 10.526 4.700 0.703 0.0477 0.1131 0.0491 2943TIP3 H165403 10.563 4.645 0.772 -1.9622 0.8932 1.8201 2943TIP3 H265404 10.575 4.782 0.709 1.1330 -0.4453 -0.7425 2944TIP3 OH265405 10.253 10.617 12.480 -0.6147 -0.4235 0.6327 2944TIP3 H165406 10.242 10.560 12.405 1.0177 -0.2223 0.2158 2944TIP3 H265407 10.189 10.585 12.544 -0.8282 -1.6812 -0.1791 2945TIP3 OH265408 4.884 0.582 9.538 0.5010 0.3767 -0.7560 2945TIP3 H165409 4.854 0.669 9.564 -1.6983 -0.2513 -0.9115 2945TIP3 H265410 4.958 0.563 9.596 -0.1790 1.5979 0.5717 2946TIP3 OH265411 4.227 7.025 2.055 -0.2716 0.6504 0.2650 2946TIP3 H165412 4.269 7.000 1.973 -0.5970 -0.2410 0.3544 2946TIP3 H265413 4.216 7.120 2.049 0.0556 0.6429 -0.5543 2947TIP3 OH265414 1.872 6.581 1.391 0.5645 -0.0797 0.2955 2947TIP3 H165415 1.816 6.522 1.341 -1.4459 1.3385 0.7791 2947TIP3 H265416 1.859 6.667 1.352 1.8684 0.4331 0.9051 2948TIP3 OH265417 8.904 6.719 8.020 0.4230 0.3736 -0.0549 2948TIP3 H165418 8.867 6.804 7.998 1.1696 0.3256 -1.7064 2948TIP3 H265419 8.901 6.669 7.937 1.8357 -0.4766 0.3674 2949TIP3 OH265420 8.972 3.153 11.427 0.1612 -0.3095 -0.0069 2949TIP3 H165421 8.996 3.069 11.468 -0.0683 0.5486 1.9872 2949TIP3 H265422 8.916 3.128 11.353 0.6487 -1.9442 0.1337 2950TIP3 OH265423 8.909 7.272 12.431 1.0234 0.1349 0.7022 2950TIP3 H165424 9.004 7.270 12.427 1.0343 1.2431 -0.3030 2950TIP3 H265425 8.881 7.203 12.372 1.1306 -2.4060 3.3759 2951TIP3 OH265426 8.723 0.170 3.488 -0.5014 0.1579 0.0282 2951TIP3 H165427 8.802 0.146 3.536 -1.2106 -0.5278 0.8783 2951TIP3 H265428 8.680 0.235 3.542 -0.7670 0.1676 -0.1921 2952TIP3 OH265429 3.889 1.896 3.359 -0.5596 -0.6442 0.2662 2952TIP3 H165430 3.955 1.920 3.424 -0.5796 0.1239 0.0205 2952TIP3 H265431 3.931 1.913 3.275 -1.1588 0.1511 0.1076 2953TIP3 OH265432 9.133 7.045 13.176 0.1163 0.2247 -0.0059 2953TIP3 H165433 9.088 6.968 13.139 -0.2396 0.6077 -0.3826 2953TIP3 H265434 9.226 7.030 13.157 -0.1213 0.7871 -1.8044 2954TIP3 OH265435 2.777 10.838 10.056 -0.1635 -0.1565 -0.0896 2954TIP3 H165436 2.765 10.786 9.976 -1.2353 0.5492 -0.4138 2954TIP3 H265437 2.816 10.777 10.119 1.1153 -0.6125 -1.2747 2955TIP3 OH265438 6.248 6.789 4.112 0.5025 0.0349 0.1895 2955TIP3 H165439 6.154 6.806 4.103 0.8972 2.5260 -0.1212 2955TIP3 H265440 6.260 6.701 4.077 -1.5440 0.1088 -0.8731 2956TIP3 OH265441 4.306 11.355 11.403 -0.5541 0.1155 -0.2174 2956TIP3 H165442 4.310 11.450 11.412 -0.8079 0.0304 0.9041 2956TIP3 H265443 4.212 11.335 11.410 -0.3411 -0.3890 1.6972 2957TIP3 OH265444 11.375 10.981 11.060 -0.0184 0.2673 -0.0496 2957TIP3 H165445 11.397 10.938 11.142 1.2324 -1.2648 -1.1337 2957TIP3 H265446 11.343 11.068 11.086 -0.4053 -0.4549 2.0655 2958TIP3 OH265447 7.274 4.312 10.422 -0.4306 0.0847 0.2553 2958TIP3 H165448 7.194 4.259 10.429 0.0318 -0.4773 1.5920 2958TIP3 H265449 7.266 4.356 10.337 -1.2720 -1.3986 -0.4747 2959TIP3 OH265450 6.365 8.985 4.476 0.4077 -0.1058 -0.5521 2959TIP3 H165451 6.390 9.063 4.524 -0.7894 0.7781 -1.2973 2959TIP3 H265452 6.286 8.953 4.520 -0.6488 0.6616 -1.7862 2960TIP3 OH265453 4.211 6.235 9.109 0.2906 -0.1419 0.2989 2960TIP3 H165454 4.261 6.221 9.189 1.9423 -2.4500 -1.0081 2960TIP3 H265455 4.134 6.179 9.117 -1.6021 2.4443 1.7550 2961TIP3 OH265456 9.803 1.852 12.684 -0.1840 0.4396 0.2118 2961TIP3 H165457 9.786 1.800 12.605 0.3978 -2.6535 1.9781 2961TIP3 H265458 9.757 1.806 12.754 1.3404 1.6482 2.1237 2962TIP3 OH265459 2.656 7.516 9.820 0.2574 0.3172 -0.5499 2962TIP3 H165460 2.717 7.501 9.892 -0.4283 0.5171 0.0875 2962TIP3 H265461 2.606 7.434 9.814 0.2772 0.3210 -0.7619 2963TIP3 OH265462 7.083 0.599 4.779 0.2781 0.1301 -0.0719 2963TIP3 H165463 7.125 0.519 4.811 -0.1249 -0.9825 -2.1651 2963TIP3 H265464 7.138 0.670 4.813 2.5355 -1.1588 -0.8135 2964TIP3 OH265465 3.654 3.196 12.587 -0.0845 -0.1894 -0.0864 2964TIP3 H165466 3.696 3.283 12.582 0.1886 -0.3553 -0.7264 2964TIP3 H265467 3.669 3.168 12.677 0.3409 0.1810 -0.0386 2965TIP3 OH265468 2.489 8.712 12.882 -0.2026 0.3635 0.4126 2965TIP3 H165469 2.499 8.630 12.834 -0.7657 1.1626 -1.1347 2965TIP3 H265470 2.443 8.687 12.962 0.0673 -0.9002 0.1865 2966TIP3 OH265471 10.574 3.612 1.785 0.3443 0.5650 0.1561 2966TIP3 H165472 10.514 3.677 1.749 -2.2102 0.0184 3.0068 2966TIP3 H265473 10.609 3.653 1.865 1.1302 -0.4105 0.3363 2967TIP3 OH265474 9.665 9.065 12.278 1.1904 -0.2177 -0.4343 2967TIP3 H165475 9.660 9.148 12.324 -0.3378 0.1839 -1.2626 2967TIP3 H265476 9.747 9.069 12.229 0.8361 1.0834 -0.9645 2968TIP3 OH265477 3.124 3.973 12.283 0.4479 -0.3533 0.3922 2968TIP3 H165478 3.048 3.976 12.341 -0.2774 0.2728 -0.5648 2968TIP3 H265479 3.178 4.047 12.312 -0.1655 0.2841 -0.0471 2969TIP3 OH265480 9.210 2.142 0.909 -0.0895 -0.1154 0.3614 2969TIP3 H165481 9.302 2.116 0.911 0.2004 0.8709 0.6150 2969TIP3 H265482 9.194 2.182 0.995 -0.3784 0.9101 -0.1491 2970TIP3 OH265483 1.102 1.484 1.753 -0.0937 0.8251 0.1251 2970TIP3 H165484 1.034 1.519 1.810 0.2412 1.1503 0.3291 2970TIP3 H265485 1.117 1.553 1.688 1.2317 1.4834 1.0844 2971TIP3 OH265486 3.324 1.365 3.440 -0.7556 0.4806 -0.4417 2971TIP3 H165487 3.229 1.354 3.444 -0.4790 -3.1486 -0.4365 2971TIP3 H265488 3.343 1.379 3.347 -1.1739 -1.5650 -0.8845 2972TIP3 OH265489 11.103 6.628 9.836 -0.3914 0.0321 -0.2274 2972TIP3 H165490 11.157 6.700 9.867 -0.5195 -0.1234 0.3600 2972TIP3 H265491 11.151 6.549 9.863 0.4810 -0.1352 -2.0893 2973TIP3 OH265492 2.163 8.416 3.507 0.0290 0.4902 0.4050 2973TIP3 H165493 2.215 8.336 3.503 -0.8604 -0.0727 -1.7125 2973TIP3 H265494 2.208 8.477 3.448 -2.3962 -0.5808 -2.8866 2974TIP3 OH265495 1.059 8.373 9.264 0.5304 0.4038 -0.4759 2974TIP3 H165496 1.065 8.448 9.205 2.1674 0.8174 0.1724 2974TIP3 H265497 1.148 8.359 9.295 -0.1471 -0.2737 1.3244 2975TIP3 OH265498 1.549 7.257 0.835 0.1287 -0.0544 0.2114 2975TIP3 H165499 1.546 7.300 0.921 -1.1450 1.8018 -0.6777 2975TIP3 H265500 1.527 7.166 0.853 0.5676 0.1373 1.9252 2976TIP3 OH265501 1.051 7.210 1.661 -0.8755 0.0112 0.2030 2976TIP3 H165502 1.137 7.251 1.668 -1.2576 0.6646 1.4328 2976TIP3 H265503 1.011 7.250 1.585 -0.4752 0.4517 0.2198 2977TIP3 OH265504 6.803 7.412 9.248 -0.1724 -0.0843 -0.2782 2977TIP3 H165505 6.888 7.371 9.261 -0.4775 -0.4130 0.7356 2977TIP3 H265506 6.818 7.505 9.268 -0.2215 -0.2733 0.6357 2978TIP3 OH265507 11.595 5.947 1.539 0.1057 0.0032 -0.6056 2978TIP3 H165508 11.670 5.901 1.501 0.0797 -0.0100 -0.6409 2978TIP3 H265509 11.523 5.885 1.533 0.6502 -0.9565 1.7451 2979TIP3 OH265510 3.219 9.560 0.618 -0.2611 -0.4957 -0.2515 2979TIP3 H165511 3.275 9.533 0.691 -0.6312 -1.6104 -0.3612 2979TIP3 H265512 3.130 9.539 0.646 -0.7267 1.7697 0.1466 2980TIP3 OH265513 9.883 5.214 9.366 0.1328 0.1930 -0.2593 2980TIP3 H165514 9.942 5.173 9.430 -2.8095 -1.2688 1.7672 2980TIP3 H265515 9.815 5.255 9.420 -1.8982 -0.1552 -2.4044 2981TIP3 OH265516 5.247 4.282 12.920 -0.0471 0.4535 -0.1121 2981TIP3 H165517 5.331 4.238 12.936 -0.5999 -0.3741 0.6613 2981TIP3 H265518 5.253 4.364 12.969 0.4650 0.5856 -0.3950 2982TIP3 OH265519 5.721 2.368 8.517 0.1401 -0.4538 -0.3172 2982TIP3 H165520 5.790 2.309 8.547 0.5421 0.0111 -0.3247 2982TIP3 H265521 5.755 2.456 8.533 -1.3132 -0.1858 1.6558 2983TIP3 OH265522 0.930 10.674 1.660 0.1786 0.1075 0.2464 2983TIP3 H165523 0.988 10.611 1.616 -0.3161 0.2330 -0.5944 2983TIP3 H265524 0.864 10.696 1.595 -1.6173 -1.0310 1.5956 2984TIP3 OH265525 1.793 7.051 3.758 -1.1360 -0.3331 0.4230 2984TIP3 H165526 1.784 7.039 3.663 -2.0497 -0.4803 0.5172 2984TIP3 H265527 1.704 7.070 3.788 -0.7342 0.5013 1.1452 2985TIP3 OH265528 7.278 4.663 12.803 0.2825 0.0753 0.6449 2985TIP3 H165529 7.239 4.733 12.855 -1.2087 -0.1750 -0.1032 2985TIP3 H265530 7.277 4.696 12.713 -2.8862 -1.8322 -0.1608 2986TIP3 OH265531 1.574 4.241 8.543 -0.7536 -0.3812 -0.0370 2986TIP3 H165532 1.522 4.210 8.617 1.5094 -1.5421 1.1785 2986TIP3 H265533 1.591 4.333 8.563 -2.5550 0.1221 -0.6418 2987TIP3 OH265534 10.269 4.340 10.564 0.1479 0.2016 -0.7677 2987TIP3 H165535 10.224 4.261 10.533 0.6153 -0.5519 0.4205 2987TIP3 H265536 10.347 4.308 10.609 -0.6010 1.1821 1.3815 2988TIP3 OH265537 6.148 8.097 3.519 -0.4018 0.5093 -0.3673 2988TIP3 H165538 6.173 8.085 3.428 -0.4813 0.9970 -0.4557 2988TIP3 H265539 6.182 8.184 3.542 0.2943 0.0737 0.2957 2989TIP3 OH265540 5.180 6.121 10.853 0.1018 -0.3453 -0.0978 2989TIP3 H165541 5.205 6.203 10.896 0.5707 -0.4052 -0.2499 2989TIP3 H265542 5.113 6.147 10.790 0.2259 -0.0807 -0.1239 2990TIP3 OH265543 0.321 3.138 9.271 0.2873 -0.0808 -0.2740 2990TIP3 H165544 0.262 3.183 9.210 0.0428 -0.3405 -0.2310 2990TIP3 H265545 0.300 3.176 9.356 -0.9528 -1.2791 0.0003 2991TIP3 OH265546 6.155 3.972 2.036 0.1438 -0.1078 -0.0318 2991TIP3 H165547 6.105 3.922 1.971 1.2042 -0.2668 -0.7617 2991TIP3 H265548 6.246 3.957 2.011 0.6732 -1.5468 2.4987 2992TIP3 OH265549 3.086 10.110 10.332 -0.3687 0.1592 -0.1606 2992TIP3 H165550 3.080 10.032 10.277 0.2742 0.1321 -0.2021 2992TIP3 H265551 3.168 10.152 10.305 -0.1889 0.2948 0.5696 2993TIP3 OH265552 9.096 6.592 11.151 0.4169 -0.0755 0.0511 2993TIP3 H165553 9.102 6.640 11.234 0.8744 -0.4581 0.2453 2993TIP3 H265554 9.183 6.552 11.141 -0.3172 -1.8952 0.5146 2994TIP3 OH265555 0.762 5.975 10.381 -0.1253 -0.3378 -0.0525 2994TIP3 H165556 0.684 5.936 10.340 -1.2167 2.0578 -0.4196 2994TIP3 H265557 0.834 5.916 10.357 -0.9527 0.0750 -4.1741 2995TIP3 OH265558 10.058 9.147 11.125 0.1083 0.3127 -0.6688 2995TIP3 H165559 10.125 9.157 11.193 -1.5076 1.0908 0.8966 2995TIP3 H265560 10.102 9.099 11.055 2.3696 1.0301 0.1565 2996TIP3 OH265561 3.504 10.504 11.629 -0.5734 0.2920 -0.0812 2996TIP3 H165562 3.464 10.507 11.542 -1.3368 -1.2198 0.1720 2996TIP3 H265563 3.580 10.446 11.618 -0.4164 0.4469 0.1755 2997TIP3 OH265564 4.254 11.125 4.176 -0.4994 0.2034 0.0571 2997TIP3 H165565 4.173 11.176 4.175 -0.9932 -0.5331 0.9181 2997TIP3 H265566 4.319 11.184 4.214 -0.7958 0.5662 0.0063 2998TIP3 OH265567 3.307 4.212 0.844 0.3334 0.3111 -0.0221 2998TIP3 H165568 3.334 4.272 0.914 2.0301 -0.4238 0.0148 2998TIP3 H265569 3.349 4.246 0.766 -0.9670 0.7130 -0.5713 2999TIP3 OH265570 3.219 8.988 1.598 0.0366 -0.1663 -0.1116 2999TIP3 H165571 3.175 9.013 1.516 -2.5228 1.3261 1.5599 2999TIP3 H265572 3.148 8.984 1.662 1.8975 -1.6493 2.0007 3000TIP3 OH265573 10.483 2.921 9.461 -0.0292 0.0212 0.7367 3000TIP3 H165574 10.410 2.911 9.400 0.8254 3.4281 -1.1250 3000TIP3 H265575 10.557 2.880 9.416 -0.2252 -1.1940 1.4781 3001TIP3 OH265576 7.307 1.638 12.107 -0.0507 -0.6224 -0.4789 3001TIP3 H165577 7.229 1.586 12.124 0.8861 -1.2935 2.3833 3001TIP3 H265578 7.325 1.683 12.190 1.6412 0.8648 -1.5547 3002TIP3 OH265579 11.684 11.550 4.484 -0.0117 -0.1899 0.3684 3002TIP3 H165580 11.687 11.537 4.579 -0.1439 -0.8586 0.2860 3002TIP3 H265581 11.651 11.640 4.473 0.8040 0.1905 0.9624 3003TIP3 OH265582 0.259 7.731 10.671 -0.1637 -0.3091 -0.5543 3003TIP3 H165583 0.232 7.733 10.763 -0.0771 -0.5381 -0.5228 3003TIP3 H265584 0.178 7.715 10.623 0.0900 -2.4413 -0.3625 3004TIP3 OH265585 4.583 9.031 10.926 0.4996 0.6099 0.5293 3004TIP3 H165586 4.584 9.096 10.996 -0.1875 2.8317 -1.3936 3004TIP3 H265587 4.675 9.005 10.916 0.5073 -0.4636 2.7684 3005TIP3 OH265588 2.759 0.536 10.378 0.3364 -0.3006 -0.2283 3005TIP3 H165589 2.803 0.615 10.346 1.5628 -0.6559 0.5079 3005TIP3 H265590 2.831 0.479 10.407 -0.5990 -1.0343 0.7123 3006TIP3 OH265591 0.554 3.447 13.102 0.4716 0.5859 0.6337 3006TIP3 H165592 0.533 3.453 13.195 0.3461 0.5881 0.6060 3006TIP3 H265593 0.499 3.375 13.070 0.4320 0.6590 0.5386 3007TIP3 OH265594 10.713 4.074 0.316 0.8248 -0.2134 0.5907 3007TIP3 H165595 10.656 4.136 0.362 0.6893 0.6026 -0.6258 3007TIP3 H265596 10.706 3.993 0.366 -1.1243 -0.0281 0.6824 3008TIP3 OH265597 6.781 6.430 11.064 -0.2999 -0.4550 0.2006 3008TIP3 H165598 6.853 6.441 11.126 0.8177 1.5518 -1.3475 3008TIP3 H265599 6.787 6.339 11.035 1.1304 -0.5211 0.6642 3009TIP3 OH265600 4.161 9.907 12.357 0.0764 -0.0083 0.3371 3009TIP3 H165601 4.114 9.823 12.354 -1.7064 0.9219 0.9923 3009TIP3 H265602 4.193 9.919 12.267 0.1539 -1.2654 0.1765 3010TIP3 OH265603 6.524 3.710 10.989 -0.2246 -0.4276 -0.7294 3010TIP3 H165604 6.445 3.729 10.938 -1.8168 -1.4256 1.2234 3010TIP3 H265605 6.520 3.771 11.063 0.4789 -0.9406 -0.2590 3011TIP3 OH265606 7.433 1.068 4.931 0.0799 0.6152 -0.0034 3011TIP3 H165607 7.431 1.001 5.000 -1.2366 0.4099 -0.2214 3011TIP3 H265608 7.374 1.035 4.864 0.0857 1.5945 -0.5038 3012TIP3 OH265609 3.993 6.755 1.974 -0.0491 -0.0295 -0.2341 3012TIP3 H165610 4.025 6.667 1.996 0.5949 -0.0643 -1.2242 3012TIP3 H265611 3.980 6.798 2.058 -0.9315 -1.2584 0.2970 3013TIP3 OH265612 0.813 7.438 3.124 -0.3190 0.1994 1.0192 3013TIP3 H165613 0.827 7.395 3.208 1.5377 -0.8856 0.2220 3013TIP3 H265614 0.895 7.484 3.106 -0.3537 -0.2748 -0.5532 3014TIP3 OH265615 7.084 4.140 1.486 0.1394 -0.1490 -0.2481 3014TIP3 H165616 7.026 4.065 1.495 -1.4196 0.8463 -1.4373 3014TIP3 H265617 7.125 4.128 1.400 1.3297 -0.5822 0.3683 3015TIP3 OH265618 9.896 1.821 3.387 0.1138 0.1811 -0.3682 3015TIP3 H165619 9.817 1.782 3.349 0.0256 -0.4346 0.4021 3015TIP3 H265620 9.926 1.884 3.322 -0.6616 -0.0299 -0.9458 3016TIP3 OH265621 6.964 4.925 2.212 0.2205 0.3496 -0.0473 3016TIP3 H165622 6.909 4.988 2.260 -2.5893 -1.8694 -0.1202 3016TIP3 H265623 6.961 4.846 2.265 0.9915 -0.7480 -1.5816 3017TIP3 OH265624 2.839 9.110 10.377 0.7191 -0.0171 -0.5534 3017TIP3 H165625 2.801 9.099 10.290 1.3214 0.8871 -0.9446 3017TIP3 H265626 2.847 9.204 10.388 -1.4312 0.0167 1.4273 3018TIP3 OH265627 11.745 4.995 10.239 -0.4266 0.4473 -0.2734 3018TIP3 H165628 11.721 5.078 10.197 -0.7460 0.6717 0.3481 3018TIP3 H265629 11.788 4.945 10.169 -3.2492 -0.2715 -1.6867 3019TIP3 OH265630 7.111 9.128 1.563 0.2286 -0.3112 0.3029 3019TIP3 H165631 7.137 9.221 1.560 -0.5800 -0.0985 -2.7247 3019TIP3 H265632 7.040 9.126 1.627 -0.5570 1.4172 -0.4426 3020TIP3 OH265633 0.902 3.470 0.418 0.2302 0.0982 -0.2817 3020TIP3 H165634 0.878 3.545 0.473 1.6505 0.7262 -0.4835 3020TIP3 H265635 0.822 3.451 0.368 -0.2149 1.3707 -0.1001 3021TIP3 OH265636 10.036 4.864 3.410 -0.0598 0.0090 -0.1689 3021TIP3 H165637 10.101 4.823 3.354 -0.1334 -1.5509 0.8309 3021TIP3 H265638 9.953 4.851 3.364 0.0547 -0.0473 -0.3576 3022TIP3 OH265639 4.479 8.430 10.329 0.0807 0.0593 -0.7953 3022TIP3 H165640 4.400 8.458 10.376 0.3060 -2.7939 1.6246 3022TIP3 H265641 4.463 8.338 10.308 2.5419 -0.4999 -0.5901 3023TIP3 OH265642 5.135 9.527 4.464 0.4858 -0.5404 0.2246 3023TIP3 H165643 5.044 9.554 4.477 1.0969 1.0001 1.6666 3023TIP3 H265644 5.183 9.609 4.449 1.3985 -1.4453 -2.5821 3024TIP3 OH265645 7.045 7.951 3.964 -0.3477 1.4570 -0.0074 3024TIP3 H165646 7.053 8.039 4.001 0.7185 0.5082 2.2417 3024TIP3 H265647 6.955 7.924 3.985 0.0864 1.1279 1.5743 3025TIP3 OH265648 6.115 3.718 4.001 0.2483 0.3161 -0.0671 3025TIP3 H165649 6.046 3.783 4.012 -0.5147 -0.2730 -1.2111 3025TIP3 H265650 6.170 3.751 3.930 -0.2346 -0.3464 -0.7642 3026TIP3 OH265651 2.558 2.178 3.796 -0.3881 0.1523 0.1109 3026TIP3 H165652 2.546 2.149 3.706 0.1693 -1.3093 0.4746 3026TIP3 H265653 2.474 2.215 3.821 -1.5705 -2.2487 -0.0390 3027TIP3 OH265654 6.339 0.214 3.785 0.4767 -0.0938 -0.7024 3027TIP3 H165655 6.374 0.267 3.714 2.3935 2.7514 2.1153 3027TIP3 H265656 6.408 0.149 3.802 0.6435 0.1194 -0.5583 3028TIP3 OH265657 6.890 1.408 2.953 -0.5467 -0.1634 -0.2475 3028TIP3 H165658 6.888 1.349 2.877 -0.4054 -0.2500 -0.1843 3028TIP3 H265659 6.804 1.396 2.995 -0.5573 -0.2478 -0.2923 3029TIP3 OH265660 6.665 6.937 2.313 -0.3995 -0.1381 0.6505 3029TIP3 H165661 6.741 6.927 2.256 -1.5364 -1.0370 -0.7599 3029TIP3 H265662 6.661 7.032 2.330 -0.0309 0.1540 -0.7573 3030TIP3 OH265663 1.078 3.669 3.802 0.3083 -0.1303 -0.4659 3030TIP3 H165664 1.002 3.639 3.852 1.3337 -0.9865 0.6371 3030TIP3 H265665 1.072 3.765 3.804 0.3492 -0.1320 1.3939 3031TIP3 OH265666 11.577 5.249 9.082 0.5445 -0.3668 0.8598 3031TIP3 H165667 11.579 5.270 9.176 0.7553 1.4595 0.4885 3031TIP3 H265668 11.613 5.327 9.040 -0.7765 -0.6264 -0.8339 3032TIP3 OH265669 2.489 10.398 10.313 0.3305 -0.5660 0.5021 3032TIP3 H165670 2.505 10.375 10.405 0.5577 -1.2908 0.2926 3032TIP3 H265671 2.438 10.479 10.316 0.9733 -0.1803 1.2562 3033TIP3 OH265672 2.473 6.765 2.087 0.1182 0.2221 0.6395 3033TIP3 H165673 2.561 6.730 2.077 0.4566 1.2459 -0.0779 3033TIP3 H265674 2.485 6.851 2.127 -0.6059 0.1036 1.1420 3034TIP3 OH265675 9.170 4.915 1.157 -0.0278 0.3285 -0.3881 3034TIP3 H165676 9.159 4.926 1.251 -0.2817 -1.1879 -0.2285 3034TIP3 H265677 9.194 4.823 1.145 0.7955 0.6865 -1.7378 3035TIP3 OH265678 11.785 9.138 1.797 0.1362 -0.3249 -0.0055 3035TIP3 H165679 11.731 9.212 1.769 -0.6867 -0.7188 0.5038 3035TIP3 H265680 11.860 9.140 1.738 -0.9824 -0.4336 -1.4875 3036TIP3 OH265681 8.125 8.111 3.494 -0.0567 -0.5364 0.5061 3036TIP3 H165682 8.055 8.175 3.485 -0.6789 -0.9180 2.2177 3036TIP3 H265683 8.086 8.029 3.464 0.1364 -0.4563 0.0442 3037TIP3 OH265684 5.922 5.787 2.815 0.4875 0.2063 -0.3387 3037TIP3 H165685 5.980 5.864 2.813 -0.4178 0.9364 0.5839 3037TIP3 H265686 5.870 5.798 2.894 -0.2486 -0.9405 -0.6412 3038TIP3 OH265687 7.567 1.449 2.986 -0.8654 0.1743 0.1125 3038TIP3 H165688 7.646 1.490 3.022 -0.5370 2.0881 -2.5020 3038TIP3 H265689 7.591 1.426 2.896 -2.3557 -2.1626 0.2423 3039TIP3 OH265690 7.883 9.293 13.117 0.2677 0.2170 -0.1990 3039TIP3 H165691 7.822 9.363 13.140 -0.7366 -0.7890 0.2876 3039TIP3 H265692 7.867 9.276 13.024 1.3416 1.4010 -0.6284 3040TIP3 OH265693 11.758 7.728 10.546 -0.1988 0.0150 0.5199 3040TIP3 H165694 11.837 7.738 10.492 -1.1893 1.9433 -0.6822 3040TIP3 H265695 11.692 7.695 10.485 -0.9005 0.5969 0.9565 3041TIP3 OH265696 10.483 0.377 1.217 0.2621 -0.0801 -0.0393 3041TIP3 H165697 10.400 0.396 1.262 -0.0045 0.3854 -0.6935 3041TIP3 H265698 10.456 0.345 1.131 0.7642 -0.2745 -0.1271 3042TIP3 OH265699 11.060 0.307 1.807 0.2030 0.2345 0.1283 3042TIP3 H165700 11.046 0.301 1.902 1.3944 -0.1198 0.3006 3042TIP3 H265701 11.155 0.302 1.797 0.0184 -2.6687 -1.2439 3043TIP3 OH265702 6.175 6.982 2.353 0.2114 -0.2292 0.9156 3043TIP3 H165703 6.104 6.959 2.293 2.6322 -2.3129 -1.3902 3043TIP3 H265704 6.135 6.980 2.439 -1.9668 -4.3317 0.0491 3044TIP3 OH265705 3.105 10.427 11.642 -0.8153 0.0246 -0.0440 3044TIP3 H165706 3.108 10.520 11.620 -0.5300 0.1987 0.7059 3044TIP3 H265707 3.121 10.382 11.559 -0.2738 0.6511 -0.2844 3045TIP3 OH265708 11.361 5.187 9.296 -0.2141 -0.5876 -0.0214 3045TIP3 H165709 11.443 5.222 9.330 -0.4917 -0.1204 0.1901 3045TIP3 H265710 11.373 5.092 9.295 0.3295 -0.5214 -0.0062 3046TIP3 OH265711 1.871 0.271 11.103 0.1134 -0.2052 0.2705 3046TIP3 H165712 1.819 0.250 11.026 -0.5999 -0.9743 0.9412 3046TIP3 H265713 1.943 0.325 11.070 -1.6143 1.7299 -0.5455 3047TIP3 OH265714 11.162 10.685 2.974 -0.3854 -0.6468 0.6534 3047TIP3 H165715 11.066 10.683 2.966 -0.4377 1.1972 0.5698 3047TIP3 H265716 11.192 10.615 2.916 -1.5835 0.3742 -1.2808 3048TIP3 OH265717 2.902 2.795 4.384 -0.4024 0.2193 0.5770 3048TIP3 H165718 2.966 2.861 4.413 -1.1556 1.3187 -0.1773 3048TIP3 H265719 2.883 2.744 4.462 -1.4098 2.2652 1.7748 3049TIP3 OH265720 3.146 3.356 0.540 0.4482 -0.2995 0.3015 3049TIP3 H165721 3.206 3.431 0.531 -0.4212 0.5310 1.1759 3049TIP3 H265722 3.128 3.352 0.633 -2.2966 0.6669 -0.1021 3050TIP3 OH265723 1.916 0.370 1.026 -0.1785 -0.6718 -0.3367 3050TIP3 H165724 1.871 0.335 1.103 0.3509 2.8901 1.7916 3050TIP3 H265725 1.962 0.447 1.058 0.4765 0.7266 -4.1721 3051TIP3 OH265726 1.654 7.457 12.210 0.6370 0.0869 -0.7173 3051TIP3 H165727 1.649 7.372 12.166 1.2720 -0.6725 0.6133 3051TIP3 H265728 1.721 7.506 12.162 0.9620 -0.5284 -0.8948 3052TIP3 OH265729 1.131 5.203 12.203 0.4347 0.0875 -0.0391 3052TIP3 H165730 1.091 5.290 12.212 0.1128 -0.0887 0.2421 3052TIP3 H265731 1.061 5.142 12.224 0.2608 -0.2880 -1.6385 3053TIP3 OH265732 10.575 11.501 0.637 -0.2002 -0.1457 -0.0292 3053TIP3 H165733 10.485 11.469 0.636 -0.8072 1.4026 -1.4692 3053TIP3 H265734 10.566 11.596 0.630 1.5398 0.1669 1.4491 3054TIP3 OH265735 10.683 11.443 1.539 -0.5179 0.2576 -0.2253 3054TIP3 H165736 10.758 11.405 1.584 -0.6696 0.3506 0.1107 3054TIP3 H265737 10.608 11.391 1.569 -0.6424 0.4316 -0.2303 3055TIP3 OH265738 3.332 0.457 9.424 0.1045 0.2278 -0.1432 3055TIP3 H165739 3.332 0.450 9.328 0.6653 -1.7680 -0.0560 3055TIP3 H265740 3.390 0.531 9.443 0.8215 0.0044 -1.3320 3056TIP3 OH265741 7.818 6.746 9.642 -0.2488 -0.0014 0.7360 3056TIP3 H165742 7.831 6.743 9.737 0.9256 1.8285 0.6893 3056TIP3 H265743 7.850 6.662 9.611 1.4308 0.1940 1.7943 3057TIP3 OH265744 7.277 1.468 2.267 -0.1221 -0.7989 0.6532 3057TIP3 H165745 7.308 1.385 2.229 -1.2992 -1.4587 1.1044 3057TIP3 H265746 7.216 1.502 2.202 1.0822 0.2299 0.0176 3058TIP3 OH265747 5.829 8.790 13.144 0.5823 0.6599 -0.0959 3058TIP3 H165748 5.851 8.697 13.152 3.5961 1.1254 -1.4700 3058TIP3 H265749 5.822 8.804 13.049 1.4037 2.0243 0.0249 3059TIP3 OH265750 1.956 5.923 4.580 -0.8595 0.1304 0.3733 3059TIP3 H165751 1.877 5.955 4.625 -0.7733 -0.1545 0.7398 3059TIP3 H265752 2.028 5.960 4.630 -0.7618 -0.1840 0.4674 3060TIP3 OH265753 2.234 7.018 9.243 -0.5446 0.5756 -0.6114 3060TIP3 H165754 2.279 7.077 9.183 -0.9191 0.9502 -0.5316 3060TIP3 H265755 2.169 6.974 9.188 -1.4721 1.5455 -0.3283 3061TIP3 OH265756 0.617 1.513 10.081 0.0032 0.5023 0.1685 3061TIP3 H165757 0.547 1.515 10.146 -1.9758 0.6121 -1.8442 3061TIP3 H265758 0.577 1.474 10.004 1.7208 1.9790 -1.5611 3062TIP3 OH265759 0.079 4.181 3.759 0.8884 0.1935 -0.0604 3062TIP3 H165760 -0.003 4.189 3.710 1.7284 0.5768 -1.4843 3062TIP3 H265761 0.061 4.113 3.824 -0.7899 0.8347 0.2014 3063TIP3 OH265762 4.851 10.279 3.289 0.1220 0.4326 0.1797 3063TIP3 H165763 4.928 10.335 3.278 0.8695 -0.8557 -1.9295 3063TIP3 H265764 4.856 10.248 3.379 0.2040 2.9260 1.1073 3064TIP3 OH265765 4.569 1.108 8.777 0.2048 -0.0158 -0.3264 3064TIP3 H165766 4.492 1.165 8.768 -1.5394 -2.2134 -0.3849 3064TIP3 H265767 4.610 1.109 8.690 0.0734 0.9507 -0.3836 3065TIP3 OH265768 7.032 5.098 12.590 -0.1633 -0.2010 0.2494 3065TIP3 H165769 6.974 5.169 12.617 -0.3159 -0.7561 1.4666 3065TIP3 H265770 7.102 5.098 12.656 0.4439 -0.4629 -0.3785 3066TIP3 OH265771 3.405 10.037 0.617 -0.2924 0.2939 0.3239 3066TIP3 H165772 3.444 9.984 0.548 -0.8743 1.3385 -0.8495 3066TIP3 H265773 3.468 10.107 0.633 0.1022 -0.2632 1.2853 3067TIP3 OH265774 6.158 3.041 3.462 -0.2230 -0.2729 -0.1069 3067TIP3 H165775 6.068 3.066 3.484 -0.7378 -2.5780 0.7047 3067TIP3 H265776 6.165 3.056 3.368 -1.1437 0.7796 -0.0335 3068TIP3 OH265777 3.003 11.279 12.533 0.1548 -0.1183 0.1551 3068TIP3 H165778 2.962 11.226 12.601 0.7465 -0.5570 0.1743 3068TIP3 H265779 2.939 11.348 12.515 -0.6301 -0.8352 0.1194 3069TIP3 OH265780 7.029 1.280 4.123 -0.7020 0.0712 -0.2037 3069TIP3 H165781 7.123 1.293 4.111 -0.8456 2.6667 0.9887 3069TIP3 H265782 7.013 1.296 4.216 -2.0152 -3.0301 0.2511 3070TIP3 OH265783 4.088 5.822 9.542 0.4550 0.9554 0.0485 3070TIP3 H165784 4.004 5.776 9.535 1.5165 -0.9307 -1.3244 3070TIP3 H265785 4.064 5.912 9.562 -1.7826 -0.0549 2.5689 3071TIP3 OH265786 10.673 3.381 11.122 -0.4831 -0.7116 -0.4244 3071TIP3 H165787 10.614 3.414 11.189 1.9710 -0.7554 1.9248 3071TIP3 H265788 10.619 3.320 11.071 -2.9888 0.8840 0.1318 3072TIP3 OH265789 2.869 4.181 9.544 -0.0753 0.1586 0.0837 3072TIP3 H165790 2.931 4.244 9.508 -0.9135 0.2237 -1.3286 3072TIP3 H265791 2.817 4.153 9.469 0.3314 -2.3137 0.6191 3073TIP3 OH265792 4.994 8.406 3.596 0.5883 0.0889 -1.0988 3073TIP3 H165793 4.971 8.432 3.685 0.7319 -1.0238 -0.7094 3073TIP3 H265794 5.050 8.476 3.563 2.3893 -0.4931 0.5211 3074TIP3 OH265795 5.935 8.413 8.986 -0.4763 -0.4733 -0.2867 3074TIP3 H165796 5.966 8.460 8.909 1.4223 1.4682 1.5424 3074TIP3 H265797 5.973 8.325 8.978 0.1202 -0.1349 -1.2757 3075TIP3 OH265798 2.953 7.735 12.184 0.2264 -0.0847 -1.1022 3075TIP3 H165799 2.937 7.643 12.163 1.4531 0.1142 -3.1967 3075TIP3 H265800 3.045 7.749 12.163 0.7402 1.0727 1.5091 3076TIP3 OH265801 10.931 8.258 12.347 0.5645 -0.2806 0.1714 3076TIP3 H165802 10.920 8.209 12.266 0.6967 0.9979 -0.6420 3076TIP3 H265803 10.877 8.336 12.336 0.4266 -0.1840 1.3945 3077TIP3 OH265804 2.810 5.765 2.106 0.2644 0.2261 0.1512 3077TIP3 H165805 2.891 5.780 2.056 -0.6430 0.3544 -1.3491 3077TIP3 H265806 2.747 5.827 2.069 -1.9916 -3.2084 -2.3378 3078TIP3 OH265807 5.354 5.673 9.696 0.4437 -0.1044 -0.1676 3078TIP3 H165808 5.324 5.757 9.731 0.0242 -0.0207 -0.7092 3078TIP3 H265809 5.319 5.608 9.756 -0.3581 0.0301 -0.4787 3079TIP3 OH265810 9.288 11.367 11.000 0.9783 -0.1750 0.2769 3079TIP3 H165811 9.373 11.323 10.992 0.5749 -0.9314 0.0163 3079TIP3 H265812 9.252 11.335 11.082 1.9848 2.0487 1.6624 3080TIP3 OH265813 5.996 5.871 1.395 0.6903 -0.0907 0.5825 3080TIP3 H165814 6.050 5.799 1.360 1.4053 0.5764 0.2722 3080TIP3 H265815 5.916 5.868 1.343 0.6528 -0.7451 0.6638 3081TIP3 OH265816 7.035 7.530 10.611 -0.2196 -0.4751 -0.1958 3081TIP3 H165817 7.127 7.508 10.619 0.0573 0.7576 0.3868 3081TIP3 H265818 7.023 7.604 10.671 -1.4556 -0.2477 -0.6812 3082TIP3 OH265819 2.850 0.903 12.177 -0.2447 -0.1826 -0.1540 3082TIP3 H165820 2.809 0.988 12.170 -0.6836 -0.3046 0.7890 3082TIP3 H265821 2.836 0.862 12.092 -1.1767 0.1725 -0.1756 3083TIP3 OH265822 5.130 1.846 2.151 0.0092 0.1607 0.5641 3083TIP3 H165823 5.186 1.923 2.162 1.0566 -0.4036 -0.5588 3083TIP3 H265824 5.164 1.782 2.213 2.1471 -0.9721 -1.6194 3084TIP3 OH265825 7.877 0.708 4.459 -0.6388 0.0584 0.5972 3084TIP3 H165826 7.799 0.756 4.429 -0.4231 0.1165 0.1295 3084TIP3 H265827 7.865 0.701 4.554 -0.6323 1.1231 0.6913 3085TIP3 OH265828 0.250 0.894 11.000 -0.3341 0.0747 -0.0501 3085TIP3 H165829 0.257 0.972 10.944 1.0388 -0.4429 -0.6532 3085TIP3 H265830 0.176 0.846 10.965 1.7617 -1.3548 -2.9813 3086TIP3 OH265831 2.414 0.921 3.810 -0.2036 -0.0765 -0.0947 3086TIP3 H165832 2.365 1.002 3.830 -0.1831 0.1295 -0.8570 3086TIP3 H265833 2.347 0.853 3.810 -0.1131 -0.2114 1.3278 3087TIP3 OH265834 0.652 6.010 11.697 0.6732 -0.3769 0.1039 3087TIP3 H165835 0.632 6.036 11.607 -0.1799 -0.9498 0.1102 3087TIP3 H265836 0.589 6.059 11.750 -0.8748 -2.2305 0.1288 3088TIP3 OH265837 6.631 11.334 2.454 -0.5288 -0.0752 0.9166 3088TIP3 H165838 6.706 11.381 2.489 -0.0110 0.2477 -0.5506 3088TIP3 H265839 6.563 11.345 2.520 -0.1362 1.9333 1.0406 3089TIP3 OH265840 9.667 8.173 0.733 0.1862 0.5706 0.1724 3089TIP3 H165841 9.609 8.121 0.790 1.1458 0.1178 0.7567 3089TIP3 H265842 9.754 8.136 0.747 0.6396 1.3022 -0.6289 3090TIP3 OH265843 10.273 8.041 9.919 -0.5893 -0.4738 0.9128 3090TIP3 H165844 10.275 7.947 9.905 -1.1904 -0.7045 2.2674 3090TIP3 H265845 10.280 8.078 9.831 1.8600 -1.7187 0.4669 3091TIP3 OH265846 0.628 7.666 2.216 0.8944 -0.1295 0.5932 3091TIP3 H165847 0.619 7.678 2.122 -0.4617 -1.6116 0.5004 3091TIP3 H265848 0.721 7.683 2.233 0.7899 2.1806 -0.6480 3092TIP3 OH265849 8.380 10.272 9.402 -0.5462 -0.1579 -0.0377 3092TIP3 H165850 8.408 10.330 9.331 0.9175 1.0259 1.4325 3092TIP3 H265851 8.318 10.324 9.453 -1.3891 -0.9061 -0.2762 3093TIP3 OH265852 5.693 4.958 4.058 0.4858 -0.0979 -0.3616 3093TIP3 H165853 5.650 4.874 4.043 1.5385 -0.7963 0.3554 3093TIP3 H265854 5.785 4.935 4.076 0.9637 1.2606 -0.9089 3094TIP3 OH265855 2.789 6.555 3.733 -0.1026 -0.5573 -0.0759 3094TIP3 H165856 2.697 6.576 3.720 -0.4371 -0.4683 2.0633 3094TIP3 H265857 2.821 6.623 3.793 1.2830 -0.7622 -0.5432 3095TIP3 OH265858 0.838 5.309 9.120 0.1166 -0.2192 0.2212 3095TIP3 H165859 0.868 5.398 9.140 -0.0152 -0.2273 0.4661 3095TIP3 H265860 0.911 5.253 9.144 -0.5100 -0.3519 2.0361 3096TIP3 OH265861 2.685 2.815 3.206 0.1499 0.1313 -0.1949 3096TIP3 H165862 2.718 2.856 3.286 -2.9239 -0.6786 1.6275 3096TIP3 H265863 2.630 2.882 3.165 -0.1745 -0.2307 -0.3547 3097TIP3 OH265864 6.049 4.454 11.022 -0.3256 0.0281 -0.2241 3097TIP3 H165865 6.010 4.538 11.045 -1.9180 -0.9653 0.9795 3097TIP3 H265866 6.142 4.465 11.037 -0.2058 2.1695 -2.0660 3098TIP3 OH265867 1.649 0.765 8.264 -0.0607 0.6710 0.4086 3098TIP3 H165868 1.678 0.787 8.353 -0.1595 -0.6342 0.7752 3098TIP3 H265869 1.699 0.687 8.241 -0.6132 0.5401 -0.3877 3099TIP3 OH265870 8.267 2.602 10.329 -0.2156 -0.4673 0.3748 3099TIP3 H165871 8.176 2.604 10.359 -0.5484 0.3803 -0.6447 3099TIP3 H265872 8.315 2.565 10.403 -1.5045 -1.7898 0.6026 3100TIP3 OH265873 2.786 0.911 12.602 0.3374 0.5257 -0.2932 3100TIP3 H165874 2.803 0.829 12.556 -1.9834 0.1246 -0.5583 3100TIP3 H265875 2.816 0.979 12.541 -0.7080 -0.0701 -1.5430 3101TIP3 OH265876 6.674 7.199 2.351 -0.1354 0.3542 0.0662 3101TIP3 H165877 6.636 7.227 2.435 0.9131 0.3771 0.5432 3101TIP3 H265878 6.685 7.281 2.302 0.1126 0.4457 0.2725 3102TIP3 OH265879 6.770 10.306 0.118 0.4162 -0.0132 -0.1715 3102TIP3 H165880 6.803 10.222 0.150 1.2060 0.8112 1.3315 3102TIP3 H265881 6.679 10.309 0.148 0.1833 -0.6059 -0.8113 3103TIP3 OH265882 9.064 8.022 1.747 -0.3538 -0.1811 -0.5460 3103TIP3 H165883 9.048 7.928 1.741 -0.0724 -0.5639 2.8838 3103TIP3 H265884 8.993 8.056 1.801 0.5581 1.2483 -0.1698 3104TIP3 OH265885 9.124 4.783 3.914 -0.0557 0.2355 0.1821 3104TIP3 H165886 9.135 4.696 3.951 -1.2581 0.8183 2.0453 3104TIP3 H265887 9.037 4.811 3.943 1.0005 2.7847 1.2317 3105TIP3 OH265888 4.055 1.027 9.267 0.0952 0.1803 0.0243 3105TIP3 H165889 4.012 0.943 9.282 -1.1889 0.7060 -0.5860 3105TIP3 H265890 4.132 1.025 9.324 -1.1944 -0.4374 1.8282 3106TIP3 OH265891 10.597 7.747 10.447 -0.6476 0.1821 -0.1778 3106TIP3 H165892 10.641 7.811 10.503 -1.2782 -0.9668 1.7321 3106TIP3 H265893 10.552 7.799 10.381 1.7416 1.5006 -0.8933 3107TIP3 OH265894 2.943 5.578 1.749 0.7922 0.1091 0.3122 3107TIP3 H165895 2.852 5.564 1.775 0.1361 -0.4639 -2.0755 3107TIP3 H265896 2.993 5.514 1.800 -0.3061 -0.4628 0.6949 3108TIP3 OH265897 0.822 4.982 10.159 -0.1000 0.0906 0.1467 3108TIP3 H165898 0.896 4.998 10.100 -0.3256 2.1703 0.3704 3108TIP3 H265899 0.862 4.974 10.246 0.0316 -0.8688 0.0096 3109TIP3 OH265900 4.506 0.486 1.191 -0.3389 0.2088 0.1462 3109TIP3 H165901 4.452 0.420 1.236 1.8776 -2.7168 -1.1163 3109TIP3 H265902 4.461 0.499 1.107 -0.6544 0.0579 0.2889 3110TIP3 OH265903 6.552 7.108 11.407 0.4688 -0.1058 0.4733 3110TIP3 H165904 6.468 7.152 11.391 -0.3483 -1.9117 -0.4700 3110TIP3 H265905 6.528 7.022 11.442 2.0134 0.0909 2.1736 3111TIP3 OH265906 4.576 1.403 11.696 0.7154 0.4690 0.1289 3111TIP3 H165907 4.659 1.439 11.725 2.0278 -3.5395 2.1742 3111TIP3 H265908 4.537 1.365 11.775 -2.3544 0.8070 -1.0616 3112TIP3 OH265909 10.887 10.859 3.273 0.2105 -0.2586 0.7615 3112TIP3 H165910 10.946 10.908 3.215 0.8131 -1.4599 0.3221 3112TIP3 H265911 10.806 10.910 3.273 -0.3199 -0.9015 -2.3012 3113TIP3 OH265912 7.178 3.181 8.651 0.4984 0.3907 -0.7019 3113TIP3 H165913 7.221 3.257 8.611 -1.0906 0.6714 -1.9812 3113TIP3 H265914 7.105 3.217 8.700 0.0976 -0.2739 -0.7956 3114TIP3 OH265915 9.058 2.945 3.711 0.1766 0.2637 1.0862 3114TIP3 H165916 9.114 2.867 3.710 -0.6143 -0.3382 2.0229 3114TIP3 H265917 9.021 2.949 3.623 0.9184 0.1080 0.7578 3115TIP3 OH265918 10.459 10.272 8.902 0.1142 0.1693 0.6739 3115TIP3 H165919 10.370 10.238 8.888 0.1679 0.2200 0.1776 3115TIP3 H265920 10.447 10.346 8.961 -0.2979 0.7895 -0.1742 3116TIP3 OH265921 6.832 8.409 12.483 -0.1162 0.1451 0.1613 3116TIP3 H165922 6.746 8.372 12.462 -0.6047 1.0943 0.3879 3116TIP3 H265923 6.832 8.415 12.579 0.5578 -0.6390 0.2199 3117TIP3 OH265924 8.302 11.301 0.199 -0.4868 -0.0790 -0.1656 3117TIP3 H165925 8.353 11.249 0.136 -1.8858 1.0872 -2.3709 3117TIP3 H265926 8.323 11.262 0.284 2.6702 -0.7825 -1.1115 3118TIP3 OH265927 6.554 10.537 1.111 -0.3447 0.1701 0.1081 3118TIP3 H165928 6.556 10.631 1.096 -0.2860 0.0132 -0.9679 3118TIP3 H265929 6.463 10.518 1.134 -0.2390 0.5552 0.8631 3119TIP3 OH265930 7.746 10.803 11.789 0.0663 0.1319 -0.5689 3119TIP3 H165931 7.754 10.726 11.732 -0.4702 0.7444 -1.4937 3119TIP3 H265932 7.781 10.875 11.737 -1.5653 0.9269 -0.6133 3120TIP3 OH265933 7.228 0.115 4.316 0.3497 0.3401 -0.2234 3120TIP3 H165934 7.282 0.113 4.395 -1.0025 -0.4867 0.7198 3120TIP3 H265935 7.238 0.205 4.283 1.9316 0.3359 0.1413 3121TIP3 OH265936 0.343 1.266 12.604 -0.0106 -0.3671 -0.6332 3121TIP3 H165937 0.334 1.361 12.589 -2.2300 0.0809 2.4247 3121TIP3 H265938 0.435 1.254 12.627 -0.0907 1.4859 0.9449 3122TIP3 OH265939 4.391 5.486 9.844 0.1707 -0.1581 0.5515 3122TIP3 H165940 4.436 5.560 9.886 1.2003 -0.9486 0.8920 3122TIP3 H265941 4.350 5.440 9.917 -0.4343 0.0439 0.3431 3123TIP3 OH265942 6.943 4.290 9.807 -0.1103 -1.1139 0.2433 3123TIP3 H165943 6.960 4.225 9.739 -0.0804 0.2578 -1.1102 3123TIP3 H265944 6.849 4.283 9.824 -0.2967 -0.8883 -0.6061 3124TIP3 OH265945 10.499 2.102 12.348 0.6085 0.0327 0.1248 3124TIP3 H165946 10.446 2.165 12.396 0.8018 -0.2732 0.7527 3124TIP3 H265947 10.496 2.022 12.401 -0.3386 -0.7748 -1.0755 3125TIP3 OH265948 8.669 5.526 2.358 0.2819 -0.0610 -0.3150 3125TIP3 H165949 8.742 5.471 2.387 -0.2030 -0.8205 -0.5012 3125TIP3 H265950 8.700 5.566 2.277 0.5038 -0.3640 -0.3821 3126TIP3 OH265951 8.164 7.972 1.256 -0.1086 0.0207 0.2803 3126TIP3 H165952 8.087 8.012 1.216 1.6440 1.3520 -1.9974 3126TIP3 H265953 8.225 8.044 1.270 2.3297 -1.4254 -1.9441 3127TIP3 OH265954 9.628 3.830 12.671 0.2313 -0.1201 -0.9194 3127TIP3 H165955 9.693 3.810 12.738 0.2776 -0.5205 -1.0812 3127TIP3 H265956 9.545 3.803 12.711 0.1318 0.5960 -0.6262 3128TIP3 OH265957 1.717 7.055 3.164 0.2840 -0.0313 -0.2438 3128TIP3 H165958 1.636 7.076 3.210 0.2626 3.0081 -1.4426 3128TIP3 H265959 1.689 7.021 3.079 0.2889 -0.5700 -0.0320 3129TIP3 OH265960 4.692 0.727 0.306 -0.2439 0.1324 -0.9088 3129TIP3 H165961 4.621 0.758 0.361 -0.1649 2.0575 -1.7870 3129TIP3 H265962 4.752 0.682 0.366 -1.6085 -0.4836 0.0246 3130TIP3 OH265963 9.709 11.020 2.795 -0.0122 -0.2763 -0.3534 3130TIP3 H165964 9.706 10.985 2.706 -0.7206 -0.9827 -0.0647 3130TIP3 H265965 9.617 11.020 2.823 0.1547 0.3711 0.2116 3131TIP3 OH265966 11.080 3.994 0.941 -0.4164 -0.1017 0.1633 3131TIP3 H165967 11.044 4.069 0.892 -3.7790 -2.8540 -2.0708 3131TIP3 H265968 11.058 4.012 1.032 1.8588 3.0228 0.2623 3132TIP3 OH265969 2.528 10.670 0.499 0.2401 0.0845 0.3590 3132TIP3 H165970 2.498 10.754 0.466 2.3162 0.0515 -1.8995 3132TIP3 H265971 2.614 10.688 0.537 -0.5147 -0.5745 2.5534 3133TIP3 OH265972 0.235 0.655 9.186 -0.6952 0.3964 0.2026 3133TIP3 H165973 0.183 0.623 9.112 -1.4584 -0.4449 1.0774 3133TIP3 H265974 0.207 0.746 9.197 -0.4123 0.5995 -0.6719 3134TIP3 OH265975 3.620 11.420 11.869 0.4290 -0.1863 0.3870 3134TIP3 H165976 3.628 11.406 11.963 1.6466 -2.8222 -0.0352 3134TIP3 H265977 3.709 11.438 11.839 0.2769 -0.7439 -0.4308 3135TIP3 OH265978 6.630 5.822 10.973 -0.0916 0.7135 0.0738 3135TIP3 H165979 6.626 5.873 10.892 0.5695 -0.9374 -1.0532 3135TIP3 H265980 6.718 5.785 10.974 -0.6468 -0.6526 0.6710 3136TIP3 OH265981 10.123 1.340 2.116 0.1132 -0.5778 0.6106 3136TIP3 H165982 10.041 1.335 2.067 -0.6742 1.6317 1.5781 3136TIP3 H265983 10.115 1.274 2.184 -0.7052 -0.6221 0.4818 3137TIP3 OH265984 6.736 2.115 2.927 0.3510 -0.1240 -0.5828 3137TIP3 H165985 6.702 2.181 2.866 -2.6078 0.8121 1.8210 3137TIP3 H265986 6.807 2.160 2.973 1.3192 -0.1960 -1.9456 3138TIP3 OH265987 6.611 10.971 12.871 0.1271 -0.4911 0.1892 3138TIP3 H165988 6.627 10.930 12.956 1.2883 -2.1229 -0.7747 3138TIP3 H265989 6.547 10.914 12.828 -0.4778 0.3393 -0.0528 3139TIP3 OH265990 10.008 5.353 12.479 0.3826 -0.1456 0.3697 3139TIP3 H165991 9.964 5.321 12.558 2.9548 1.1954 2.4931 3139TIP3 H265992 9.990 5.286 12.413 -1.1777 -1.7384 2.2798 3140TIP3 OH265993 0.717 4.234 1.071 0.8785 -0.3057 0.2860 3140TIP3 H165994 0.629 4.219 1.036 1.1573 -1.2806 -0.0338 3140TIP3 H265995 0.775 4.222 0.997 1.3455 -0.5600 0.6857 3141TIP3 OH265996 8.572 4.693 11.969 0.3100 0.2419 0.1835 3141TIP3 H165997 8.651 4.692 11.916 -0.2630 1.2689 -0.7471 3141TIP3 H265998 8.504 4.658 11.912 -0.2143 0.9021 0.3828 3142TIP3 OH265999 1.585 1.167 9.042 0.2084 -0.2546 -0.2767 3142TIP3 H166000 1.504 1.116 9.043 -1.5069 2.2384 -1.7885 3142TIP3 H266001 1.559 1.255 9.069 2.8549 0.1592 1.2317 3143TIP3 OH266002 5.939 10.415 2.180 -0.2069 0.4247 -0.1775 3143TIP3 H166003 5.905 10.437 2.267 1.0041 0.2521 0.3678 3143TIP3 H266004 5.882 10.462 2.119 -1.0530 0.5843 0.7021 3144TIP3 OH266005 4.057 5.450 1.611 0.4656 -0.1311 -0.1531 3144TIP3 H166006 4.095 5.493 1.535 0.5712 -0.6392 -0.3886 3144TIP3 H266007 3.964 5.475 1.609 0.3126 -0.7397 -0.8650 3145TIP3 OH266008 1.662 2.119 1.038 -0.0090 -0.0182 -0.0095 3145TIP3 H166009 1.702 2.201 1.066 -0.9602 0.9114 -1.2226 3145TIP3 H266010 1.626 2.080 1.117 0.5012 0.7090 0.5864 3146TIP3 OH266011 0.807 2.476 12.732 -0.4586 -1.1321 0.4171 3146TIP3 H166012 0.867 2.407 12.703 1.4598 0.6980 -0.2942 3146TIP3 H266013 0.846 2.508 12.814 -0.0714 0.4547 -0.3436 3147TIP3 OH266014 9.638 8.765 2.381 -0.2745 -0.3542 0.0462 3147TIP3 H166015 9.650 8.860 2.377 0.8123 -0.4588 0.4072 3147TIP3 H266016 9.562 8.754 2.438 -1.3348 0.3235 -1.1771 3148TIP3 OH266017 0.003 5.954 1.211 -0.1745 -0.1092 0.2887 3148TIP3 H166018 -0.031 5.902 1.137 1.7441 0.2455 -0.9037 3148TIP3 H266019 0.062 6.017 1.171 1.8215 -0.6327 2.2218 3149TIP3 OH266020 1.591 1.931 2.373 0.8104 0.0471 0.0499 3149TIP3 H166021 1.673 1.967 2.407 1.4186 -1.3950 0.1911 3149TIP3 H266022 1.618 1.870 2.304 -0.2731 1.0489 -1.3224 3150TIP3 OH266023 9.474 4.760 9.822 0.3000 0.5639 -0.0092 3150TIP3 H166024 9.467 4.695 9.893 0.7652 0.4119 -0.0976 3150TIP3 H266025 9.563 4.794 9.830 0.5247 0.1813 -0.8409 3151TIP3 OH266026 9.899 4.694 11.729 0.5318 0.0952 -0.2236 3151TIP3 H166027 9.841 4.770 11.723 0.4347 0.2066 1.5821 3151TIP3 H266028 9.845 4.626 11.770 0.8655 -0.6847 -1.0539 3152TIP3 OH266029 1.314 6.161 4.311 0.6265 0.3570 0.3042 3152TIP3 H166030 1.305 6.098 4.239 -0.1212 -0.1409 0.8106 3152TIP3 H266031 1.291 6.110 4.389 1.4993 0.8667 0.9090 3153TIP3 OH266032 5.262 11.684 8.755 0.2521 -0.0222 -0.3151 3153TIP3 H166033 5.306 11.644 8.680 -1.9128 -0.7819 -1.2647 3153TIP3 H266034 5.258 11.777 8.734 -1.4924 -0.3906 -1.8411 3154TIP3 OH266035 4.885 10.915 11.687 -0.5192 -0.0435 -0.0275 3154TIP3 H166036 4.800 10.959 11.680 0.6969 2.7248 1.1896 3154TIP3 H266037 4.930 10.960 11.758 2.0551 -1.3497 -0.6856 3155TIP3 OH266038 11.070 7.986 1.684 -0.4489 -0.0947 -0.2347 3155TIP3 H166039 11.101 8.073 1.710 -0.7635 0.4338 -1.5180 3155TIP3 H266040 11.123 7.963 1.608 0.8626 -1.8463 1.1444 3156TIP3 OH266041 8.775 6.445 1.316 0.1596 -0.0038 0.4021 3156TIP3 H166042 8.799 6.358 1.348 1.2887 -0.1667 -0.7798 3156TIP3 H266043 8.697 6.468 1.365 -0.8451 -2.1827 -0.0671 3157TIP3 OH266044 3.253 3.873 9.810 0.7043 -0.3686 0.0210 3157TIP3 H166045 3.261 3.964 9.837 0.4885 -0.3381 -0.0180 3157TIP3 H266046 3.199 3.832 9.879 3.5458 -1.2562 1.9093 3158TIP3 OH266047 9.207 10.991 11.664 0.5030 0.1686 -0.1707 3158TIP3 H166048 9.145 11.062 11.683 1.9355 1.0176 1.7082 3158TIP3 H266049 9.293 11.031 11.678 1.3554 -1.9439 1.0548 3159TIP3 OH266050 6.292 4.345 1.939 -0.0269 -0.0613 0.5034 3159TIP3 H166051 6.206 4.380 1.960 0.3193 0.4736 1.0707 3159TIP3 H266052 6.274 4.264 1.891 -0.8375 0.2409 0.2825 3160TIP3 OH266053 5.822 11.034 11.104 -0.7761 -0.3962 -0.2214 3160TIP3 H166054 5.815 11.104 11.039 -1.1904 0.3337 0.5946 3160TIP3 H266055 5.748 11.048 11.163 2.3220 2.2757 3.5660 3161TIP3 OH266056 10.547 6.936 10.196 -0.1750 0.2801 0.8102 3161TIP3 H166057 10.635 6.897 10.199 -0.3849 -0.4961 -1.1479 3161TIP3 H266058 10.487 6.861 10.202 -0.6566 0.6192 0.3454 3162TIP3 OH266059 9.995 1.823 1.933 -0.1814 -0.0654 0.3376 3162TIP3 H166060 10.066 1.887 1.938 -0.4467 0.8982 -4.3195 3162TIP3 H266061 9.939 1.846 2.008 2.6684 1.2045 2.2908 3163TIP3 OH266062 4.059 0.072 3.214 -0.3737 0.3799 -0.4675 3163TIP3 H166063 4.095 0.041 3.297 -0.8475 -0.9665 -0.7419 3163TIP3 H266064 4.134 0.108 3.167 -0.0520 0.8858 0.4185 3164TIP3 OH266065 0.919 0.936 0.988 -0.1241 0.1653 0.2739 3164TIP3 H166066 0.886 0.987 0.915 -1.6545 -1.1852 -0.0306 3164TIP3 H266067 0.971 0.867 0.947 -1.3648 -0.8719 0.3918 3165TIP3 OH266068 7.679 5.153 1.030 0.1115 0.1089 -0.2354 3165TIP3 H166069 7.670 5.222 0.964 1.6132 -0.3505 -0.9752 3165TIP3 H266070 7.636 5.188 1.108 1.7511 2.3840 -0.2276 3166TIP3 OH266071 2.811 2.283 11.475 0.6186 0.3149 0.1430 3166TIP3 H166072 2.786 2.222 11.405 -2.0373 -1.9058 2.7427 3166TIP3 H266073 2.885 2.241 11.519 2.0382 1.5233 -0.9885 3167TIP3 OH266074 5.878 8.417 1.889 0.2294 -0.2470 0.4989 3167TIP3 H166075 5.936 8.465 1.949 -0.6575 -0.6152 1.6815 3167TIP3 H266076 5.796 8.408 1.937 0.7889 -4.3020 0.9997 3168TIP3 OH266077 1.696 1.726 10.782 0.2129 0.0349 -0.1713 3168TIP3 H166078 1.739 1.777 10.850 1.7065 -1.5815 0.1254 3168TIP3 H266079 1.695 1.785 10.706 0.6737 0.9828 0.5384 3169TIP3 OH266080 2.617 6.123 12.624 -0.0336 -0.6377 -0.0085 3169TIP3 H166081 2.695 6.161 12.664 1.1378 -0.8201 -1.9599 3169TIP3 H266082 2.587 6.058 12.687 0.9057 0.0037 1.1451 3170TIP3 OH266083 5.945 0.287 4.114 0.2782 0.5818 -0.4319 3170TIP3 H166084 6.030 0.246 4.100 -0.8547 -1.2911 -2.4541 3170TIP3 H266085 5.889 0.216 4.144 -1.3129 0.9578 -2.2931 3171TIP3 OH266086 4.512 1.920 3.926 0.2870 0.4006 0.4415 3171TIP3 H166087 4.550 1.935 4.013 0.4259 -0.5318 0.5497 3171TIP3 H266088 4.577 1.869 3.879 0.6454 1.7396 -0.5780 3172TIP3 OH266089 2.325 6.757 12.031 0.1211 0.0203 0.1427 3172TIP3 H166090 2.319 6.738 11.938 -0.6000 -1.5101 0.4664 3172TIP3 H266091 2.236 6.746 12.064 0.3403 0.6855 0.9884 3173TIP3 OH266092 9.469 8.579 8.993 -0.6090 -0.0385 1.3125 3173TIP3 H166093 9.505 8.576 9.082 -0.1658 -2.1076 1.1069 3173TIP3 H266094 9.374 8.580 9.007 -0.6317 3.4113 1.8073 3174TIP3 OH266095 2.727 8.855 10.520 -0.0575 0.3594 0.8492 3174TIP3 H166096 2.673 8.931 10.499 -1.8531 -0.7659 1.1643 3174TIP3 H266097 2.809 8.870 10.474 -1.3475 1.2206 -1.3114 3175TIP3 OH266098 11.656 3.786 12.422 -0.0786 -0.6164 0.0409 3175TIP3 H166099 11.681 3.775 12.514 -0.2435 -0.9829 0.0459 3175TIP3 H266100 11.647 3.697 12.389 -2.3936 -0.5360 0.3231 3176TIP3 OH266101 4.688 9.481 10.868 -0.7290 -0.0573 0.1910 3176TIP3 H166102 4.769 9.451 10.826 -0.2323 -2.3382 2.4974 3176TIP3 H266103 4.680 9.573 10.841 -0.5292 -1.1873 -4.7416 3177TIP3 OH266104 6.696 4.345 1.240 0.2642 -0.1233 0.6822 3177TIP3 H166105 6.691 4.254 1.266 -1.3556 0.6309 3.3862 3177TIP3 H266106 6.650 4.393 1.309 0.4967 2.6942 -0.9447 3178TIP3 OH266107 6.968 3.665 3.283 0.0491 0.2927 0.5328 3178TIP3 H166108 6.938 3.753 3.259 -0.3461 0.1603 0.5337 3178TIP3 H266109 7.062 3.666 3.264 -0.1823 0.3001 -0.7172 3179TIP3 OH266110 6.407 7.982 12.556 -0.1564 0.6576 0.1671 3179TIP3 H166111 6.312 7.973 12.560 -0.0466 -0.2967 3.3355 3179TIP3 H266112 6.440 7.893 12.566 1.0902 0.9823 -0.8503 3180TIP3 OH266113 7.278 11.723 1.187 -0.1884 -0.1098 0.4865 3180TIP3 H166114 7.221 11.685 1.254 -0.4436 -1.0969 -0.2607 3180TIP3 H266115 7.220 11.779 1.135 -0.2563 -0.3106 0.3458 3181TIP3 OH266116 10.956 6.060 9.886 0.1387 0.0775 -0.0550 3181TIP3 H166117 10.917 5.976 9.909 2.0801 -0.5964 1.0448 3181TIP3 H266118 10.986 6.096 9.969 -0.7818 1.9585 -0.4879 3182TIP3 OH266119 6.405 3.163 1.904 -0.4573 -0.1470 0.5765 3182TIP3 H166120 6.488 3.115 1.913 0.3342 0.8975 -0.8763 3182TIP3 H266121 6.402 3.189 1.812 -0.6676 2.8932 1.3429 3183TIP3 OH266122 8.064 8.620 0.248 -0.1291 0.3461 0.4634 3183TIP3 H166123 8.117 8.699 0.264 0.8522 -0.0987 -0.4217 3183TIP3 H266124 8.099 8.584 0.166 -1.8702 0.0622 -0.2061 3184TIP3 OH266125 2.672 0.857 11.178 -0.2201 -0.0326 0.2166 3184TIP3 H166126 2.604 0.851 11.111 0.2256 1.0197 -0.3586 3184TIP3 H266127 2.693 0.766 11.200 -1.0679 -0.3748 -0.3558 3185TIP3 OH266128 7.894 11.316 0.036 0.0305 0.2317 -0.0669 3185TIP3 H166129 7.825 11.267 -0.008 -0.9266 2.0672 -0.7395 3185TIP3 H266130 7.868 11.316 0.128 0.3042 -0.8896 0.0204 3186TIP3 OH266131 1.793 6.911 11.202 -0.1958 0.0066 -0.2319 3186TIP3 H166132 1.718 6.853 11.217 0.6766 -0.7783 1.4600 3186TIP3 H266133 1.786 6.977 11.271 0.4825 0.1151 -0.2606 3187TIP3 OH266134 4.188 9.000 9.001 -0.0398 0.9735 0.4733 3187TIP3 H166135 4.102 9.010 9.042 0.3442 -0.5231 1.7525 3187TIP3 H266136 4.202 9.083 8.954 -2.5910 0.8598 -0.6511 3188TIP3 OH266137 4.835 0.440 9.992 0.6806 0.5131 0.3576 3188TIP3 H166138 4.885 0.430 10.073 0.9994 3.6238 0.6845 3188TIP3 H266139 4.898 0.477 9.930 -0.3960 1.4240 -0.2246 3189TIP3 OH266140 0.827 0.497 1.152 0.5735 -0.3005 0.0268 3189TIP3 H166141 0.813 0.564 1.219 -0.4427 -0.8319 0.3524 3189TIP3 H266142 0.778 0.528 1.076 0.7319 -0.3065 -0.0806 3190TIP3 OH266143 11.217 8.394 4.044 0.4781 -0.2071 0.0193 3190TIP3 H166144 11.160 8.411 4.118 -1.0962 -0.8572 -0.9912 3190TIP3 H266145 11.300 8.367 4.083 0.7020 2.3833 1.5549 3191TIP3 OH266146 1.654 7.698 1.838 -0.2473 0.0503 0.1782 3191TIP3 H166147 1.663 7.620 1.894 -1.5831 -0.1084 0.2062 3191TIP3 H266148 1.710 7.680 1.762 0.3958 -0.3977 0.7403 3192TIP3 OH266149 4.446 10.917 11.670 -0.4516 0.7506 -0.2596 3192TIP3 H166150 4.503 10.840 11.670 -0.6568 0.5193 1.9813 3192TIP3 H266151 4.359 10.882 11.689 -0.9758 1.3250 -1.5040 3193TIP3 OH266152 2.024 1.641 3.735 0.1007 -0.0307 -0.0745 3193TIP3 H166153 2.091 1.573 3.732 -1.2703 -1.5204 1.0500 3193TIP3 H266154 2.007 1.654 3.829 1.6455 3.3037 -0.1015 3194TIP3 OH266155 3.300 6.593 11.958 -0.1254 -0.3564 -0.1232 3194TIP3 H166156 3.381 6.636 11.932 -0.4081 -0.1038 -0.6005 3194TIP3 H266157 3.267 6.647 12.030 0.4372 -0.8094 0.4861 3195TIP3 OH266158 2.613 0.315 9.670 0.6698 -0.0130 -0.0834 3195TIP3 H166159 2.600 0.390 9.728 -0.9586 1.6983 -2.4887 3195TIP3 H266160 2.700 0.329 9.632 -0.0861 1.3846 -1.4005 3196TIP3 OH266161 3.243 9.789 12.262 -0.1922 -0.2727 0.3451 3196TIP3 H166162 3.203 9.734 12.194 -1.2385 1.3134 -0.4018 3196TIP3 H266163 3.264 9.728 12.333 0.5400 -1.9150 -1.2110 3197TIP3 OH266164 5.496 11.458 11.916 -0.4439 -0.9162 0.1321 3197TIP3 H166165 5.540 11.412 11.987 0.1289 -1.2658 -0.4362 3197TIP3 H266166 5.459 11.536 11.957 1.7434 0.0409 0.4450 3198TIP3 OH266167 8.744 0.075 4.020 -0.5348 -0.2777 0.7170 3198TIP3 H166168 8.663 0.034 4.050 -0.0325 -1.7153 0.1744 3198TIP3 H266169 8.777 0.017 3.952 0.9748 0.2577 0.9551 3199TIP3 OH266170 1.725 5.115 3.480 0.2742 -0.4570 0.7450 3199TIP3 H166171 1.636 5.151 3.486 0.7382 1.0836 -0.8174 3199TIP3 H266172 1.756 5.143 3.394 1.5239 -2.7852 0.3534 3200TIP3 OH266173 1.444 0.907 12.697 -0.2417 -0.8117 0.0411 3200TIP3 H166174 1.450 0.998 12.670 0.3983 -0.2374 1.9531 3200TIP3 H266175 1.508 0.898 12.767 -2.1564 -1.9928 1.7701 3201TIP3 OH266176 9.878 6.211 13.061 -0.8720 0.9374 -0.1240 3201TIP3 H166177 9.840 6.254 12.984 2.2328 1.1567 -1.6571 3201TIP3 H266178 9.923 6.281 13.109 -0.5039 0.3321 0.4365 3202TIP3 OH266179 0.206 8.806 0.391 0.5194 -0.3711 -0.4595 3202TIP3 H166180 0.216 8.741 0.461 -1.6416 -2.1261 -1.6984 3202TIP3 H266181 0.114 8.832 0.395 1.0992 1.9182 -0.6572 3203TIP3 OH266182 8.558 11.634 9.417 0.3481 -0.3523 -0.1013 3203TIP3 H166183 8.534 11.682 9.338 0.7383 1.5265 0.8781 3203TIP3 H266184 8.650 11.612 9.405 0.4540 0.0889 -0.0914 3204TIP3 OH266185 2.891 7.542 9.255 -0.7232 0.0524 0.7846 3204TIP3 H166186 2.972 7.591 9.270 0.1438 -1.6096 1.8169 3204TIP3 H266187 2.919 7.465 9.205 -1.7709 -0.2567 0.6537 3205TIP3 OH266188 5.246 0.255 2.984 0.1340 0.2678 -0.4773 3205TIP3 H166189 5.215 0.338 3.021 -2.3503 -0.4131 -0.8150 3205TIP3 H266190 5.274 0.204 3.060 0.8417 1.0666 -0.1839 3206TIP3 OH266191 8.568 8.293 4.401 0.2708 -0.5642 0.5021 3206TIP3 H166192 8.573 8.198 4.414 1.2274 -0.2897 2.5211 3206TIP3 H266193 8.483 8.317 4.436 -0.3557 -0.7665 -0.8394 3207TIP3 OH266194 9.473 0.724 9.485 0.4017 -0.4441 0.0193 3207TIP3 H166195 9.562 0.687 9.485 0.4574 -0.3144 0.1276 3207TIP3 H266196 9.417 0.652 9.513 0.4770 -0.5205 -0.0277 3208TIP3 OH266197 10.303 5.737 8.156 0.5263 0.1443 -0.2448 3208TIP3 H166198 10.221 5.690 8.174 0.0759 1.5856 1.7342 3208TIP3 H266199 10.353 5.676 8.102 -2.0674 -0.5399 -2.0766 3209TIP3 OH266200 5.262 1.846 0.480 0.8548 -0.4273 -0.1620 3209TIP3 H166201 5.228 1.860 0.568 3.8125 3.7400 0.6458 3209TIP3 H266202 5.224 1.917 0.428 0.4136 -1.8586 -1.9201 3210TIP3 OH266203 6.736 9.064 8.482 -0.1935 0.0517 0.2020 3210TIP3 H166204 6.767 9.145 8.443 -0.5782 0.2495 0.3026 3210TIP3 H266205 6.712 9.009 8.408 0.2315 -0.0409 0.1289 3211TIP3 OH266206 4.154 6.046 10.716 0.6386 0.0892 0.2117 3211TIP3 H166207 4.070 6.056 10.669 0.2853 -0.7946 0.6205 3211TIP3 H266208 4.133 6.066 10.807 0.8845 -0.0838 0.3063 3212TIP3 OH266209 1.209 4.830 0.343 -0.2094 0.1550 -0.1872 3212TIP3 H166210 1.197 4.904 0.403 1.3898 0.0937 0.2633 3212TIP3 H266211 1.162 4.758 0.384 -0.7033 0.5909 0.0240 3213TIP3 OH266212 5.018 10.541 3.773 0.0452 0.6072 -0.1344 3213TIP3 H166213 4.990 10.486 3.846 0.8511 -0.4663 -0.5967 3213TIP3 H266214 5.113 10.544 3.780 0.0842 1.0563 -0.7515 3214TIP3 OH266215 4.705 0.728 3.679 0.0430 0.1075 -0.2861 3214TIP3 H166216 4.649 0.660 3.718 -2.5442 1.7861 -0.8256 3214TIP3 H266217 4.785 0.681 3.654 -1.1631 -2.4974 0.3571 3215TIP3 OH266218 8.431 2.208 2.175 -0.2429 0.3822 -0.2548 3215TIP3 H166219 8.477 2.202 2.091 2.7933 -1.1639 1.3565 3215TIP3 H266220 8.369 2.280 2.163 -0.5171 -0.2944 -4.0260 3216TIP3 OH266221 6.605 8.467 1.318 0.4137 0.2853 -0.3638 3216TIP3 H166222 6.631 8.390 1.267 -1.4692 1.6129 -3.6015 3216TIP3 H266223 6.623 8.541 1.261 -2.4526 1.8302 0.5523 3217TIP3 OH266224 10.113 4.704 0.994 -0.1769 0.2717 -0.1204 3217TIP3 H166225 10.195 4.656 1.003 1.0615 2.4740 1.2820 3217TIP3 H266226 10.138 4.796 1.002 -2.5952 1.1101 -1.3024 3218TIP3 OH266227 8.167 5.512 1.246 0.0074 -0.0163 -0.0046 3218TIP3 H166228 8.091 5.457 1.268 -0.0802 0.5847 1.2991 3218TIP3 H266229 8.178 5.569 1.322 0.6708 1.1394 -0.9286 3219TIP3 OH266230 1.831 6.989 1.378 0.0861 0.5304 -0.0597 3219TIP3 H166231 1.867 7.071 1.345 -0.0089 0.6583 0.1549 3219TIP3 H266232 1.871 6.977 1.464 -1.6730 1.5783 0.9730 3220TIP3 OH266233 7.351 7.535 10.582 0.1428 0.1173 -0.1042 3220TIP3 H166234 7.356 7.445 10.551 1.8793 -0.0129 0.4140 3220TIP3 H266235 7.405 7.584 10.521 0.7059 0.4683 0.6583 3221TIP3 OH266236 3.883 11.554 9.639 -0.2561 0.0686 -0.0906 3221TIP3 H166237 3.978 11.567 9.634 -0.4956 1.6153 -1.5001 3221TIP3 H266238 3.873 11.461 9.661 1.5611 0.4945 3.0921 3222TIP3 OH266239 1.696 1.656 4.741 -0.3288 0.3003 -0.5754 3222TIP3 H166240 1.607 1.663 4.704 0.0871 0.3779 -1.5989 3222TIP3 H266241 1.750 1.707 4.681 0.5754 -0.5718 -0.5128 3223TIP3 OH266242 2.055 4.581 2.443 -0.4742 0.1962 -0.0131 3223TIP3 H166243 2.001 4.610 2.516 0.5831 -2.1813 1.8310 3223TIP3 H266244 1.994 4.534 2.386 -1.2931 2.0166 -0.7129 3224TIP3 OH266245 2.305 9.741 9.544 0.9729 0.2161 -0.4448 3224TIP3 H166246 2.312 9.682 9.469 1.0025 0.5246 -0.6877 3224TIP3 H266247 2.396 9.765 9.564 0.8908 1.1696 -1.1461 3225TIP3 OH266248 3.183 1.119 12.216 -0.4185 0.0867 -0.2825 3225TIP3 H166249 3.147 1.198 12.176 0.6767 1.2977 1.0254 3225TIP3 H266250 3.276 1.121 12.193 0.1026 0.4623 1.6988 3226TIP3 OH266251 2.399 3.430 3.975 0.2221 0.8534 0.1227 3226TIP3 H166252 2.475 3.385 3.938 -0.4245 -1.4047 1.2954 3226TIP3 H266253 2.419 3.523 3.965 1.4366 0.3887 -2.9294 3227TIP3 OH266254 10.340 5.386 10.747 -0.5921 0.3163 -0.1632 3227TIP3 H166255 10.313 5.429 10.828 -0.9290 -0.4813 0.1551 3227TIP3 H266256 10.260 5.375 10.697 -0.3308 1.1662 -0.7974 3228TIP3 OH266257 5.619 9.024 4.265 -0.3257 0.2553 -0.3766 3228TIP3 H166258 5.673 8.998 4.190 0.4960 1.3990 -0.2251 3228TIP3 H266259 5.653 8.972 4.338 0.4774 0.8261 -0.3236 3229TIP3 OH266260 1.205 3.675 8.723 0.2519 0.1623 -0.2892 3229TIP3 H166261 1.227 3.749 8.667 1.9925 0.9553 1.3360 3229TIP3 H266262 1.273 3.611 8.706 -1.1361 -1.0594 -1.5414 3230TIP3 OH266263 0.712 3.181 9.356 0.1315 -0.6645 -0.0547 3230TIP3 H166264 0.694 3.275 9.346 -0.0725 -0.7038 -0.0564 3230TIP3 H266265 0.658 3.154 9.430 -0.3295 -0.9248 -0.4826 3231TIP3 OH266266 4.227 5.044 4.450 0.5573 -0.3101 -0.0891 3231TIP3 H166267 4.280 5.001 4.517 1.4762 0.6549 -0.1853 3231TIP3 H266268 4.171 5.105 4.498 0.7996 -0.0402 -0.1505 3232TIP3 OH266269 7.477 3.624 11.581 0.6101 0.3828 -0.4409 3232TIP3 H166270 7.409 3.607 11.646 2.5340 -2.8041 0.9982 3232TIP3 H266271 7.431 3.627 11.498 -1.4821 0.4127 0.6593 3233TIP3 OH266272 9.698 5.182 9.131 -0.5316 -0.2386 0.6735 3233TIP3 H166273 9.744 5.181 9.215 -0.9454 2.0912 0.9920 3233TIP3 H266274 9.615 5.225 9.150 -1.1398 -0.7508 -0.7123 3234TIP3 OH266275 11.788 1.799 3.417 0.3543 0.1653 0.2292 3234TIP3 H166276 11.779 1.863 3.488 -0.6199 -0.2938 0.5493 3234TIP3 H266277 11.706 1.805 3.369 0.5501 -0.3240 -0.1749 3235TIP3 OH266278 6.843 8.326 0.208 -0.0557 -0.4940 0.0395 3235TIP3 H166279 6.887 8.244 0.185 1.3672 -0.0083 0.9352 3235TIP3 H266280 6.858 8.337 0.302 0.6184 1.2671 -0.2343 3236TIP3 OH266281 11.463 1.779 9.171 0.4132 0.3949 0.0370 3236TIP3 H166282 11.405 1.708 9.198 1.7167 -0.1964 1.4175 3236TIP3 H266283 11.406 1.855 9.160 -1.1883 -1.0567 -2.5310 3237TIP3 OH266284 0.605 10.939 10.889 -0.0037 -0.3588 0.4899 3237TIP3 H166285 0.681 10.998 10.893 0.4722 -0.8907 -0.4300 3237TIP3 H266286 0.633 10.867 10.833 -1.4583 -0.1821 -0.5126 3238TIP3 OH266287 2.051 10.672 1.292 -0.4358 0.1015 -0.3473 3238TIP3 H166288 2.008 10.669 1.378 0.0930 1.7777 0.0282 3238TIP3 H266289 2.094 10.758 1.291 2.8439 -1.3989 -0.7388 3239TIP3 OH266290 0.339 9.080 1.707 0.1547 -0.0645 -0.0345 3239TIP3 H166291 0.346 9.112 1.617 -0.5554 -0.7962 -0.3526 3239TIP3 H266292 0.388 9.145 1.758 1.6287 -0.2940 -1.0815 3240TIP3 OH266293 2.757 2.912 10.906 0.5212 0.0436 -0.2915 3240TIP3 H166294 2.831 2.925 10.966 0.9971 1.0227 -1.0460 3240TIP3 H266295 2.790 2.851 10.840 0.8422 0.8349 -0.8868 3241TIP3 OH266296 6.004 2.210 4.004 -0.3379 0.2153 -0.1476 3241TIP3 H166297 6.083 2.181 4.051 -1.2152 0.3879 1.5354 3241TIP3 H266298 6.001 2.154 3.927 0.1195 -1.5306 1.0262 3242TIP3 OH266299 2.988 5.908 10.896 0.4393 0.3443 -0.2042 3242TIP3 H166300 2.912 5.930 10.842 0.7853 -0.0755 -0.8694 3242TIP3 H266301 3.062 5.949 10.852 0.2750 3.2727 2.0054 3243TIP3 OH266302 10.721 0.602 3.631 0.0178 0.1562 0.1849 3243TIP3 H166303 10.729 0.632 3.722 -0.7872 0.4132 0.1782 3243TIP3 H266304 10.744 0.509 3.635 0.8428 0.3648 0.4971 3244TIP3 OH266305 5.105 4.196 0.388 -0.0843 0.6231 0.1645 3244TIP3 H166306 5.013 4.173 0.375 -0.0164 0.2140 0.4070 3244TIP3 H266307 5.151 4.112 0.384 -0.1427 0.2659 4.0285 3245TIP3 OH266308 8.902 11.735 0.738 -0.1064 -0.0198 0.0214 3245TIP3 H166309 8.814 11.773 0.739 0.8052 2.4068 -1.7654 3245TIP3 H266310 8.899 11.669 0.669 -0.5089 0.0793 -0.0578 3246TIP3 OH266311 11.048 1.087 1.365 0.7538 0.3985 0.5139 3246TIP3 H166312 11.026 1.000 1.400 0.8290 0.2770 0.2610 3246TIP3 H266313 11.144 1.092 1.372 0.7321 0.5372 0.7074 3247TIP3 OH266314 0.093 11.348 11.322 0.1859 0.2443 0.3176 3247TIP3 H166315 0.154 11.351 11.249 2.0282 -1.0119 1.7049 3247TIP3 H266316 0.015 11.394 11.290 1.7488 1.7696 -1.6160 3248TIP3 OH266317 10.718 7.747 9.017 0.2028 -0.0989 -0.5600 3248TIP3 H166318 10.751 7.661 9.040 -1.1173 -0.8782 -1.4309 3248TIP3 H266319 10.661 7.772 9.090 -0.3214 -0.4991 -0.8221 3249TIP3 OH266320 0.453 2.005 1.249 -0.0180 1.1088 0.6437 3249TIP3 H166321 0.418 1.936 1.305 3.0438 -0.3624 0.9955 3249TIP3 H266322 0.470 2.078 1.309 1.1419 0.3554 1.2847 3250TIP3 OH266323 3.891 3.648 0.376 0.5639 0.0345 0.1562 3250TIP3 H166324 3.937 3.653 0.292 0.2244 -0.6073 -0.0779 3250TIP3 H266325 3.809 3.602 0.356 0.0310 0.7543 0.6575 3251TIP3 OH266326 4.340 11.047 1.479 0.0432 -0.6559 -0.0012 3251TIP3 H166327 4.399 10.978 1.509 1.5450 -0.2418 -1.8588 3251TIP3 H266328 4.381 11.128 1.509 -0.0427 -0.4156 -0.5185 3252TIP3 OH266329 3.328 0.385 9.685 0.2157 -0.0614 0.6529 3252TIP3 H166330 3.412 0.344 9.706 0.3096 -0.9756 -1.2136 3252TIP3 H266331 3.336 0.408 9.592 -1.6999 -0.4215 0.3643 3253TIP3 OH266332 7.445 9.200 12.227 0.6431 0.1010 -0.0747 3253TIP3 H166333 7.483 9.184 12.141 1.5037 -0.3599 0.3815 3253TIP3 H266334 7.462 9.292 12.245 -0.4737 0.4830 -0.8347 3254TIP3 OH266335 1.688 11.764 4.291 -0.2718 0.4240 -0.1321 3254TIP3 H166336 1.640 11.782 4.371 0.0370 0.2602 0.0944 3254TIP3 H266337 1.718 11.673 4.301 -2.6433 -0.6313 -1.6659 3255TIP3 OH266338 2.822 7.160 11.178 -0.5849 -0.4559 -0.3749 3255TIP3 H166339 2.905 7.201 11.153 -0.0181 -1.0882 0.4503 3255TIP3 H266340 2.769 7.165 11.098 -0.6551 2.1094 -0.2449 3256TIP3 OH266341 0.601 4.816 4.080 -0.0767 -0.1335 0.2495 3256TIP3 H166342 0.582 4.727 4.051 1.2164 -0.3582 0.0199 3256TIP3 H266343 0.557 4.872 4.017 0.2175 -0.6177 -0.4015 3257TIP3 OH266344 11.796 5.483 0.912 0.1309 -0.5750 -0.6967 3257TIP3 H166345 11.703 5.505 0.904 0.0013 -0.4657 0.8616 3257TIP3 H266346 11.798 5.409 0.973 1.1695 0.4815 0.5937 3258TIP3 OH266347 1.145 7.951 11.446 0.6068 -0.1349 0.1970 3258TIP3 H166348 1.133 7.869 11.494 1.1934 -0.6505 -0.5189 3258TIP3 H266349 1.228 7.985 11.478 0.2515 0.3105 0.6653 3259TIP3 OH266350 0.913 10.316 8.978 0.0558 -0.3162 0.2341 3259TIP3 H166351 0.968 10.239 8.989 1.2008 0.6825 2.0609 3259TIP3 H266352 0.973 10.386 8.953 -0.6194 0.4519 0.6806 3260TIP3 OH266353 4.971 0.221 0.816 0.2313 -0.0329 0.5850 3260TIP3 H166354 5.052 0.230 0.766 -0.2123 -1.1336 -0.3663 3260TIP3 H266355 4.994 0.164 0.889 0.2593 -0.5381 0.1836 3261TIP3 OH266356 5.646 9.884 9.481 -0.2739 0.2461 0.1256 3261TIP3 H166357 5.659 9.803 9.432 -2.6681 -0.5565 0.6914 3261TIP3 H266358 5.711 9.880 9.551 -0.9651 -1.7041 0.7196 3262TIP3 OH266359 8.296 6.245 12.270 -0.5111 -0.2346 -0.3075 3262TIP3 H166360 8.250 6.269 12.189 0.0712 -0.8230 -0.8297 3262TIP3 H266361 8.389 6.250 12.246 -0.3423 -0.6440 0.2598 3263TIP3 OH266362 9.326 11.442 3.731 -0.2139 0.2867 -0.7455 3263TIP3 H166363 9.391 11.378 3.760 -0.1465 0.6020 -0.1717 3263TIP3 H266364 9.378 11.521 3.712 -0.4426 0.5986 -0.1027 3264TIP3 OH266365 4.152 7.406 9.701 -0.3140 0.6359 -0.8183 3264TIP3 H166366 4.129 7.348 9.773 -0.7466 0.0167 -1.4424 3264TIP3 H266367 4.169 7.491 9.742 1.8652 -0.2643 0.3179 3265TIP3 OH266368 11.639 3.024 10.571 -0.2570 0.1374 0.2267 3265TIP3 H166369 11.695 3.100 10.587 -1.7569 0.8582 2.5205 3265TIP3 H266370 11.638 3.015 10.476 2.6738 0.8518 0.0207 3266TIP3 OH266371 2.018 2.533 9.489 0.0622 -0.1075 0.5147 3266TIP3 H166372 1.967 2.612 9.507 -0.4344 -0.3351 0.1428 3266TIP3 H266373 2.054 2.508 9.574 -0.7780 -0.1637 0.8645 3267TIP3 OH266374 3.026 10.107 11.176 0.5757 0.1043 -0.7653 3267TIP3 H166375 3.106 10.094 11.125 -0.0033 -0.3386 -1.5850 3267TIP3 H266376 2.990 10.019 11.186 1.1478 0.0664 1.2099 3268TIP3 OH266377 7.401 1.954 9.605 0.3023 -0.5859 0.3853 3268TIP3 H166378 7.442 1.924 9.686 -0.1502 0.5591 1.0668 3268TIP3 H266379 7.330 2.012 9.634 1.3484 1.4238 -0.8227 3269TIP3 OH266380 9.807 6.914 11.535 0.1399 0.1501 0.1202 3269TIP3 H166381 9.895 6.877 11.527 -0.5872 -1.3088 -2.2823 3269TIP3 H266382 9.810 6.969 11.613 3.0457 -0.1990 0.3376 3270TIP3 OH266383 0.013 2.264 10.699 -0.0000 0.1440 0.2702 3270TIP3 H166384 -0.010 2.357 10.702 0.2300 0.2314 -0.4717 3270TIP3 H266385 0.108 2.263 10.703 0.0111 -0.0449 -0.0380 3271TIP3 OH266386 6.225 2.410 2.404 0.1202 -0.0678 -0.5139 3271TIP3 H166387 6.307 2.458 2.392 -0.0244 0.3877 0.2457 3271TIP3 H266388 6.173 2.466 2.462 -0.4479 -0.6869 -0.4130 3272TIP3 OH266389 11.275 3.778 12.260 0.1407 0.6144 -0.1599 3272TIP3 H166390 11.305 3.689 12.275 -1.2388 0.0577 -0.6041 3272TIP3 H266391 11.339 3.833 12.306 1.0243 -0.5869 0.0771 3273TIP3 OH266392 6.893 11.316 4.343 -0.4387 0.3109 0.1835 3273TIP3 H166393 6.926 11.393 4.391 0.9428 -0.3076 0.2731 3273TIP3 H266394 6.970 11.280 4.300 -1.0592 -1.0634 0.1879 3274TIP3 OH266395 10.998 6.499 2.088 0.1661 0.1933 -0.1479 3274TIP3 H166396 11.021 6.582 2.047 -1.9355 1.0538 0.2990 3274TIP3 H266397 10.904 6.490 2.074 0.3766 -2.3495 -0.5603 3275TIP3 OH266398 4.245 9.235 9.200 0.2578 -0.1218 -0.1749 3275TIP3 H166399 4.170 9.176 9.191 0.4296 -0.2744 -0.6577 3275TIP3 H266400 4.321 9.177 9.206 0.2038 -0.0250 2.1152 3276TIP3 OH266401 1.782 8.365 10.370 -0.3055 0.1070 -0.2779 3276TIP3 H166402 1.808 8.457 10.372 -3.8304 1.3086 -1.8568 3276TIP3 H266403 1.841 8.325 10.305 0.6615 1.4201 -0.2495 3277TIP3 OH266404 11.262 1.953 9.500 -0.1408 0.7562 -0.2857 3277TIP3 H166405 11.262 2.042 9.535 -1.1097 0.7800 -0.3132 3277TIP3 H266406 11.352 1.923 9.511 0.2724 1.8365 -0.5279 3278TIP3 OH266407 0.969 8.875 -0.020 -0.5628 -0.2931 -1.0989 3278TIP3 H166408 0.998 8.928 0.054 2.3694 -1.7576 -1.0378 3278TIP3 H266409 0.880 8.850 0.001 0.0092 -0.2461 1.7211 3279TIP3 OH266410 10.092 0.129 3.990 -0.4551 -0.0056 -0.2441 3279TIP3 H166411 10.142 0.101 3.914 -0.8903 0.0402 -0.5449 3279TIP3 H266412 10.007 0.087 3.981 0.6690 -3.3104 2.2300 3280TIP3 OH266413 5.789 3.961 2.221 0.6630 -0.0482 -0.7103 3280TIP3 H166414 5.846 3.885 2.207 -0.9374 -1.5459 0.4897 3280TIP3 H266415 5.765 3.990 2.133 0.9534 -1.2135 -1.1868 3281TIP3 OH266416 0.451 2.654 12.728 1.0191 0.7045 0.0532 3281TIP3 H166417 0.499 2.736 12.738 1.3138 0.6328 -0.7086 3281TIP3 H266418 0.370 2.668 12.777 1.4808 1.0978 0.7265 3282TIP3 OH266419 1.009 3.151 2.250 -0.3369 -0.6348 0.3106 3282TIP3 H166420 0.916 3.174 2.250 -0.1661 0.0703 0.1612 3282TIP3 H266421 1.019 3.093 2.174 -0.8608 -1.6256 0.9654 3283TIP3 OH266422 10.781 3.044 12.984 -0.8214 -0.4470 -0.0177 3283TIP3 H166423 10.731 3.074 13.060 -2.8542 -1.1456 -0.9845 3283TIP3 H266424 10.793 2.950 12.998 -0.5495 -0.4434 -0.2104 3284TIP3 OH266425 0.970 6.025 3.329 0.3823 -0.2577 0.2307 3284TIP3 H166426 0.925 6.023 3.245 1.7553 -0.3157 -0.5400 3284TIP3 H266427 0.954 6.113 3.363 -1.2512 -0.6405 0.5539 3285TIP3 OH266428 5.801 3.679 10.243 -0.7833 0.5717 -0.5685 3285TIP3 H166429 5.809 3.737 10.167 0.0241 -0.3637 -1.2326 3285TIP3 H266430 5.798 3.591 10.205 -0.0879 0.0666 0.4939 3286TIP3 OH266431 6.989 3.080 10.077 0.3113 0.8504 -0.1187 3286TIP3 H166432 7.058 3.015 10.094 1.3279 1.7180 -0.7720 3286TIP3 H266433 7.031 3.164 10.094 -0.1196 1.4816 -1.9302 3287TIP3 OH266434 7.457 3.551 9.266 0.2459 -0.0304 0.2285 3287TIP3 H166435 7.372 3.574 9.227 0.5039 0.4825 -0.0472 3287TIP3 H266436 7.453 3.589 9.353 0.2256 0.0791 0.1811 3288TIP3 OH266437 5.201 1.401 4.706 -0.7784 0.0346 0.8686 3288TIP3 H166438 5.187 1.431 4.796 -0.7660 -0.0387 0.8950 3288TIP3 H266439 5.278 1.449 4.676 -0.7373 0.0033 0.9231 3289TIP3 OH266440 3.600 10.847 9.462 0.2261 0.2408 0.1704 3289TIP3 H166441 3.542 10.771 9.451 0.2239 0.2855 -0.1234 3289TIP3 H266442 3.601 10.862 9.557 0.9737 -0.7122 0.3374 3290TIP3 OH266443 4.550 2.647 3.786 0.1283 -0.2515 0.1462 3290TIP3 H166444 4.556 2.551 3.785 1.0514 -0.2277 1.2773 3290TIP3 H266445 4.530 2.671 3.695 -0.8757 -1.5505 0.0009 3291TIP3 OH266446 2.928 9.148 2.832 -0.3435 -0.0775 0.6406 3291TIP3 H166447 2.908 9.078 2.769 0.2540 0.1403 0.1985 3291TIP3 H266448 2.843 9.172 2.869 -0.8635 0.4919 -0.8358 3292TIP3 OH266449 3.349 9.060 13.032 -0.6104 -0.0826 -0.3960 3292TIP3 H166450 3.260 9.037 13.060 -0.9178 1.5967 0.1100 3292TIP3 H266451 3.401 9.058 13.112 -0.0127 -1.6383 -0.7775 3293TIP3 OH266452 11.224 10.712 11.294 0.1195 0.8381 -0.0736 3293TIP3 H166453 11.195 10.705 11.203 0.9637 -0.5992 -0.2658 3293TIP3 H266454 11.176 10.787 11.329 0.1899 1.7505 -1.8474 3294TIP3 OH266455 9.944 2.992 0.962 -0.0283 -0.4306 -0.1584 3294TIP3 H166456 9.944 2.896 0.951 -2.3334 -0.5004 -0.0750 3294TIP3 H266457 9.937 3.025 0.872 1.2912 -0.2970 -0.2266 3295TIP3 OH266458 1.176 5.669 9.438 0.1225 -0.0342 0.0766 3295TIP3 H166459 1.140 5.758 9.440 -0.8656 -0.4174 0.2938 3295TIP3 H266460 1.250 5.672 9.498 0.9047 0.9611 -0.9112 3296TIP3 OH266461 8.475 6.551 1.086 0.1410 -0.7838 -0.5777 3296TIP3 H166462 8.465 6.627 1.144 -2.3525 -1.1816 -0.4125 3296TIP3 H266463 8.481 6.588 0.998 -1.1888 -0.3647 -0.5095 3297TIP3 OH266464 5.958 1.605 3.863 0.2856 0.2365 -0.3169 3297TIP3 H166465 5.961 1.510 3.871 0.8630 0.1393 -1.4888 3297TIP3 H266466 5.975 1.637 3.952 -0.9021 -0.7443 0.2942 3298TIP3 OH266467 5.738 10.234 3.408 0.4157 -0.3310 -0.6420 3298TIP3 H166468 5.669 10.295 3.382 -1.2248 -2.4807 -1.5505 3298TIP3 H266469 5.756 10.255 3.500 -1.6572 0.0691 -0.2909 3299TIP3 OH266470 2.675 1.682 0.411 0.2923 -0.0408 -0.0794 3299TIP3 H166471 2.650 1.690 0.503 1.2557 -1.0603 0.2940 3299TIP3 H266472 2.746 1.744 0.399 -2.1087 2.7556 -1.1072 3300TIP3 OH266473 2.663 7.359 1.059 -0.0935 0.3894 0.4856 3300TIP3 H166474 2.752 7.342 1.029 -0.7970 -1.3038 -0.7969 3300TIP3 H266475 2.636 7.438 1.013 0.9151 1.2313 1.3086 3301TIP3 OH266476 7.534 3.635 0.759 -0.1048 0.1299 -0.5864 3301TIP3 H166477 7.535 3.540 0.769 -1.1181 0.1290 -0.4615 3301TIP3 H266478 7.583 3.651 0.678 1.8762 -0.3449 0.4556 3302TIP3 OH266479 0.313 1.334 9.153 0.0312 0.1905 0.2553 3302TIP3 H166480 0.302 1.332 9.058 -0.6783 1.8387 0.2756 3302TIP3 H266481 0.226 1.315 9.188 -0.1127 1.3522 0.5470 3303TIP3 OH266482 9.678 4.895 1.931 -0.6373 -0.2624 -0.1219 3303TIP3 H166483 9.742 4.868 1.997 0.2466 -1.5182 -1.4350 3303TIP3 H266484 9.729 4.931 1.860 -1.5404 0.5413 -0.3844 3304TIP3 OH266485 9.162 4.893 0.601 -0.0910 -0.2649 0.2417 3304TIP3 H166486 9.194 4.888 0.511 1.6245 -0.5299 0.8244 3304TIP3 H266487 9.190 4.979 0.632 -1.7146 0.3137 0.1739 3305TIP3 OH266488 2.813 9.310 9.593 0.7305 -0.2173 -0.2797 3305TIP3 H166489 2.826 9.351 9.507 -0.4076 -0.1606 -0.4457 3305TIP3 H266490 2.727 9.341 9.621 -0.2463 -2.5618 -0.4631 3306TIP3 OH266491 3.228 4.953 0.884 0.7311 0.0679 0.2728 3306TIP3 H166492 3.298 5.004 0.844 1.1437 -0.9874 -0.3855 3306TIP3 H266493 3.221 4.987 0.973 0.2852 1.9802 -0.4283 3307TIP3 OH266494 7.489 3.169 9.933 -0.2449 -0.0952 0.0730 3307TIP3 H166495 7.464 3.127 9.851 0.3384 0.6709 -0.5172 3307TIP3 H266496 7.569 3.124 9.960 0.8412 1.1185 -0.9863 3308TIP3 OH266497 7.565 6.291 2.168 -0.8551 -0.2831 0.2792 3308TIP3 H166498 7.597 6.283 2.078 -1.3327 -1.7093 0.2181 3308TIP3 H266499 7.568 6.202 2.203 -1.4534 0.1195 1.4078 3309TIP3 OH266500 9.800 11.512 10.908 0.1422 1.0861 -0.0671 3309TIP3 H166501 9.880 11.461 10.914 -1.2477 -1.1982 0.1970 3309TIP3 H266502 9.803 11.571 10.983 1.6789 1.2447 -0.2339 3310TIP3 OH266503 2.301 0.292 3.747 0.5399 -0.2492 0.2910 3310TIP3 H166504 2.260 0.263 3.665 1.7241 -1.9095 0.2385 3310TIP3 H266505 2.233 0.345 3.789 -0.2373 0.3158 -1.5637 3311TIP3 OH266506 0.256 1.133 3.500 0.0456 0.6623 -0.3017 3311TIP3 H166507 0.173 1.179 3.513 0.4484 1.4482 -0.4321 3311TIP3 H266508 0.305 1.190 3.441 0.1922 -0.4042 -1.2381 3312TIP3 OH266509 7.844 6.683 2.794 0.0666 1.2744 -0.1249 3312TIP3 H166510 7.848 6.605 2.849 1.8918 0.1524 -1.6962 3312TIP3 H266511 7.763 6.673 2.744 -0.0677 0.7223 0.1951 3313TIP3 OH266512 6.436 3.038 9.173 0.4421 0.1599 0.5495 3313TIP3 H166513 6.406 2.975 9.107 1.2088 -0.6838 0.9949 3313TIP3 H266514 6.521 3.069 9.141 -0.2108 1.4871 0.0042 3314TIP3 OH266515 9.665 5.391 9.429 -0.0124 -0.0663 0.0447 3314TIP3 H166516 9.746 5.441 9.423 0.7390 -1.1764 0.6580 3314TIP3 H266517 9.650 5.379 9.522 0.1413 -1.4648 -0.0900 3315TIP3 OH266518 1.405 11.167 12.796 0.4684 -0.2829 -0.0742 3315TIP3 H166519 1.375 11.248 12.837 1.2237 0.8769 -1.6606 3315TIP3 H266520 1.409 11.104 12.867 -2.3210 0.4024 0.8282 3316TIP3 OH266521 1.676 1.680 0.838 0.1253 -0.1216 -0.5296 3316TIP3 H166522 1.585 1.706 0.828 0.2615 0.6349 0.0631 3316TIP3 H266523 1.675 1.615 0.908 0.3023 1.7746 1.3492 3317TIP3 OH266524 3.186 9.539 11.354 -0.3522 0.0532 -0.0760 3317TIP3 H166525 3.092 9.560 11.352 -0.5377 -0.7726 -0.3930 3317TIP3 H266526 3.222 9.582 11.277 -0.2459 1.3525 0.6777 3318TIP3 OH266527 0.151 1.094 13.066 0.5270 -0.0578 -0.2740 3318TIP3 H166528 0.166 1.128 13.155 -1.4339 0.3261 -0.0493 3318TIP3 H266529 0.150 1.173 13.011 -1.5109 0.0718 -0.1213 3319TIP3 OH266530 0.701 4.102 3.921 -0.1122 -0.2184 -0.4044 3319TIP3 H166531 0.753 4.100 4.001 1.0400 2.0101 -1.0449 3319TIP3 H266532 0.610 4.107 3.952 0.0522 -2.5443 0.7071 3320TIP3 OH266533 9.480 10.146 12.021 -0.6195 0.1280 -0.0151 3320TIP3 H166534 9.388 10.135 11.997 -0.0030 -1.5538 -1.9282 3320TIP3 H266535 9.498 10.072 12.080 0.0148 -0.8722 -1.4201 3321TIP3 OH266536 9.161 0.480 10.326 0.1591 0.1425 -0.5729 3321TIP3 H166537 9.240 0.453 10.373 -1.0059 1.9999 2.8043 3321TIP3 H266538 9.190 0.492 10.236 3.5472 -0.0444 0.3483 3322TIP3 OH266539 2.920 11.127 9.331 0.3905 0.0891 0.1138 3322TIP3 H166540 2.889 11.185 9.262 -0.6196 -0.0968 0.3917 3322TIP3 H266541 2.983 11.180 9.380 0.2810 0.5946 -0.2833 3323TIP3 OH266542 11.782 1.128 4.365 -0.5757 -0.5984 0.0203 3323TIP3 H166543 11.753 1.037 4.362 1.6051 -1.4412 1.5016 3323TIP3 H266544 11.809 1.141 4.456 1.3898 0.7609 -0.6933 3324TIP3 OH266545 10.590 5.869 12.093 -0.2308 -0.4960 -0.5982 3324TIP3 H166546 10.673 5.822 12.099 -0.7236 -1.2526 3.2628 3324TIP3 H266547 10.598 5.940 12.157 -2.4204 -0.4634 -0.2737 3325TIP3 OH266548 10.364 2.326 11.792 -0.2375 0.0887 -0.7039 3325TIP3 H166549 10.320 2.310 11.708 0.6455 -1.4594 -0.9041 3325TIP3 H266550 10.325 2.262 11.852 -1.1930 1.4865 0.2257 3326TIP3 OH266551 2.133 7.531 9.073 0.1235 0.0399 -0.1823 3326TIP3 H166552 2.166 7.601 9.016 -0.1987 0.3657 0.0265 3326TIP3 H266553 2.212 7.490 9.109 0.3541 -0.6263 -1.3973 3327TIP3 OH266554 3.416 8.240 12.090 0.0564 -0.2808 -0.2219 3327TIP3 H166555 3.450 8.260 12.177 0.0096 -0.4674 -0.1613 3327TIP3 H266556 3.323 8.221 12.104 0.0623 -0.3726 -0.3049 3328TIP3 OH266557 3.417 10.054 11.313 0.4499 0.1547 0.2351 3328TIP3 H166558 3.337 10.016 11.275 0.2899 0.2259 0.4998 3328TIP3 H266559 3.488 10.010 11.267 0.2712 -0.6042 0.6679 3329TIP3 OH266560 4.407 2.924 0.487 -0.2224 0.4600 -0.2390 3329TIP3 H166561 4.380 2.893 0.573 1.2962 0.3034 0.2138 3329TIP3 H266562 4.498 2.895 0.479 1.1361 4.1726 -0.0798 3330TIP3 OH266563 7.819 2.372 3.775 0.2016 0.3016 -0.0707 3330TIP3 H166564 7.866 2.300 3.733 1.0354 0.6135 0.3081 3330TIP3 H266565 7.749 2.394 3.713 0.5077 -0.2189 -0.6144 3331TIP3 OH266566 1.938 11.282 12.412 0.5659 -0.3267 -0.5379 3331TIP3 H166567 1.988 11.253 12.489 -0.2999 1.6335 0.8423 3331TIP3 H266568 1.992 11.351 12.374 -0.0519 0.2499 -0.3681 3332TIP3 OH266569 0.792 11.424 10.489 0.4959 -0.0561 0.1584 3332TIP3 H166570 0.849 11.348 10.482 1.8396 0.9226 0.1613 3332TIP3 H266571 0.720 11.395 10.545 0.3403 -1.6813 -0.8085 3333TIP3 OH266572 5.390 5.569 0.767 0.2504 0.1902 0.0089 3333TIP3 H166573 5.374 5.495 0.709 1.3766 1.4946 -2.0936 3333TIP3 H266574 5.396 5.531 0.855 -0.5127 -1.9936 -0.8285 3334TIP3 OH266575 3.712 6.148 10.429 -0.3513 0.0253 -0.0787 3334TIP3 H166576 3.763 6.178 10.354 -0.9788 0.6641 -0.2597 3334TIP3 H266577 3.624 6.184 10.415 -0.2156 1.1085 1.4854 3335TIP3 OH266578 10.153 6.800 3.301 0.2805 -0.0245 -0.5122 3335TIP3 H166579 10.150 6.705 3.290 2.2260 -0.2049 0.1206 3335TIP3 H266580 10.113 6.815 3.387 2.6269 -0.6483 0.7871 3336TIP3 OH266581 10.379 6.073 1.536 -0.0307 0.0058 0.2969 3336TIP3 H166582 10.441 6.028 1.478 2.4464 1.2474 1.7770 3336TIP3 H266583 10.346 6.005 1.594 1.6647 -0.3922 0.8467 3337TIP3 OH266584 10.622 6.015 0.367 -0.0286 -0.1200 -0.0512 3337TIP3 H166585 10.696 6.047 0.417 -0.9502 -0.2629 1.4547 3337TIP3 H266586 10.588 6.092 0.322 0.2883 0.1837 0.2253 3338TIP3 OH266587 4.584 10.447 8.961 -0.1127 -0.4308 0.5595 3338TIP3 H166588 4.507 10.409 8.918 1.3156 -1.4155 -1.2778 3338TIP3 H266589 4.629 10.495 8.892 1.7499 -1.2432 1.1403 3339TIP3 OH266590 10.683 3.790 0.846 0.6182 -0.3989 -1.0313 3339TIP3 H166591 10.589 3.775 0.835 0.7040 -0.7568 -1.3226 3339TIP3 H266592 10.705 3.744 0.927 0.3752 0.4517 -0.4774 3340TIP3 OH266593 0.950 9.835 4.647 -0.2562 0.0175 -0.3743 3340TIP3 H166594 0.970 9.766 4.584 -0.2283 0.9640 -1.4265 3340TIP3 H266595 1.024 9.894 4.643 1.0588 -1.2044 2.5132 3341TIP3 OH266596 2.958 2.513 9.384 0.0802 -0.2857 -0.6860 3341TIP3 H166597 2.869 2.545 9.366 0.6587 1.7337 -0.1923 3341TIP3 H266598 3.015 2.577 9.341 1.3052 -1.1600 -0.3875 3342TIP3 OH266599 6.740 10.218 4.618 0.1363 0.2213 -0.1052 3342TIP3 H166600 6.761 10.191 4.707 0.1694 1.6569 0.3603 3342TIP3 H266601 6.768 10.310 4.614 0.1721 0.1806 -1.6092 3343TIP3 OH266602 7.943 1.157 0.004 0.0216 -0.0349 0.6933 3343TIP3 H166603 8.005 1.221 0.039 -1.1423 2.4921 -1.5336 3343TIP3 H266604 7.934 1.092 0.074 2.2120 1.5365 2.5956 3344TIP3 OH266605 6.701 4.732 8.678 0.1734 -0.3539 -0.2861 3344TIP3 H166606 6.790 4.703 8.697 -0.0291 -0.8729 -0.0980 3344TIP3 H266607 6.650 4.708 8.756 -0.0972 0.0861 -0.3218 3345TIP3 OH266608 0.393 8.371 0.622 -0.0029 0.3577 -0.5305 3345TIP3 H166609 0.379 8.368 0.527 0.0910 -2.0835 -0.5282 3345TIP3 H266610 0.458 8.440 0.634 0.2511 0.4826 -2.2851 3346TIP3 OH266611 11.433 5.790 2.711 -0.1455 0.4613 0.0212 3346TIP3 H166612 11.403 5.743 2.633 0.3440 -3.0309 1.6996 3346TIP3 H266613 11.361 5.779 2.774 0.2544 1.4958 0.6788 3347TIP3 OH266614 0.460 8.935 9.602 0.1999 -0.0370 0.2595 3347TIP3 H166615 0.369 8.925 9.627 0.0826 -0.7679 -0.3975 3347TIP3 H266616 0.457 8.957 9.509 0.6980 -1.2338 -0.0687 3348TIP3 OH266617 6.066 10.278 11.604 0.4943 0.0254 -0.5322 3348TIP3 H166618 5.982 10.321 11.618 0.2470 -0.5059 -0.3813 3348TIP3 H266619 6.123 10.348 11.573 0.7366 0.9891 1.8875 3349TIP3 OH266620 6.749 6.303 0.118 -0.1787 -0.3511 -0.1072 3349TIP3 H166621 6.750 6.223 0.170 -0.0125 -1.0653 -1.1675 3349TIP3 H266622 6.838 6.337 0.123 -0.9104 1.4406 2.7676 3350TIP3 OH266623 9.464 3.716 12.883 -0.1053 -0.7664 -0.5531 3350TIP3 H166624 9.548 3.674 12.869 -0.2489 -0.9310 -0.9280 3350TIP3 H266625 9.435 3.684 12.968 0.7092 0.1414 0.0911 3351TIP3 OH266626 2.600 3.836 5.007 0.3354 -0.4126 0.5557 3351TIP3 H166627 2.639 3.756 4.972 -1.0845 -1.0956 0.4559 3351TIP3 H266628 2.509 3.833 4.978 -0.2086 0.3356 2.0635 3352TIP3 OH266629 10.810 6.061 8.509 0.5321 0.2673 0.4489 3352TIP3 H166630 10.849 6.028 8.590 -0.9929 0.2156 1.2034 3352TIP3 H266631 10.732 6.007 8.496 2.0514 -1.4402 -2.4721 3353TIP3 OH266632 6.107 9.810 12.069 0.5773 -0.1770 -0.3515 3353TIP3 H166633 6.129 9.902 12.085 1.2933 -0.1848 -1.2203 3353TIP3 H266634 6.027 9.812 12.017 0.2997 -0.0675 0.0721 3354TIP3 OH266635 7.796 0.173 9.761 0.3889 -0.1521 -0.0498 3354TIP3 H166636 7.839 0.135 9.837 -0.0087 -1.9802 -0.6975 3354TIP3 H266637 7.729 0.109 9.736 -0.3146 0.9725 -1.2008 3355TIP3 OH266638 11.422 10.994 8.276 0.3893 -0.1649 0.0226 3355TIP3 H166639 11.356 10.926 8.259 -0.2483 0.6632 -0.9000 3355TIP3 H266640 11.406 11.020 8.367 -0.7120 0.1738 -0.2504 3356TIP3 OH266641 6.774 4.408 2.268 0.3005 -0.6137 -0.0719 3356TIP3 H166642 6.822 4.491 2.277 -1.0957 0.0160 2.7079 3356TIP3 H266643 6.833 4.343 2.306 1.2124 -0.8884 -1.8516 3357TIP3 OH266644 3.548 6.354 10.718 0.4922 0.3758 -0.0649 3357TIP3 H166645 3.461 6.325 10.746 0.6762 0.6176 0.7968 3357TIP3 H266646 3.537 6.376 10.625 -0.6115 1.3158 0.2489 3358TIP3 OH266647 9.115 8.981 3.383 0.1774 0.1534 -0.6468 3358TIP3 H166648 9.141 9.067 3.350 0.4622 0.2868 -0.0900 3358TIP3 H266649 9.055 9.000 3.455 -0.4118 -0.1356 -1.0516 3359TIP3 OH266650 6.018 5.551 2.329 -0.0028 0.5255 0.5435 3359TIP3 H166651 6.041 5.623 2.388 0.1524 0.5108 0.5010 3359TIP3 H266652 5.999 5.593 2.246 1.8889 0.3817 -0.0112 3360TIP3 OH266653 4.643 7.270 11.224 0.0580 -0.6852 0.7288 3360TIP3 H166654 4.597 7.283 11.306 1.0769 -2.2147 1.5923 3360TIP3 H266655 4.614 7.342 11.168 -1.1868 -0.0186 2.1758 3361TIP3 OH266656 11.448 1.591 11.346 1.1266 -0.2908 0.4739 3361TIP3 H166657 11.487 1.528 11.286 1.5906 0.2388 0.2036 3361TIP3 H266658 11.502 1.586 11.425 -0.4931 -2.2038 1.5304 3362TIP3 OH266659 4.544 1.388 0.446 0.5256 -0.0416 0.1072 3362TIP3 H166660 4.635 1.392 0.477 0.8310 -2.5998 -0.2133 3362TIP3 H266661 4.492 1.376 0.525 0.7401 -0.9669 0.1228 3363TIP3 OH266662 1.497 11.213 10.795 -0.5457 -0.6154 0.5089 3363TIP3 H166663 1.513 11.200 10.702 -0.2072 1.7526 0.1841 3363TIP3 H266664 1.584 11.213 10.834 -0.2705 2.3554 0.1658 3364TIP3 OH266665 7.758 11.031 2.267 -0.2800 -0.3061 -0.3313 3364TIP3 H166666 7.681 10.975 2.276 -0.5308 0.1728 0.6280 3364TIP3 H266667 7.826 10.986 2.318 0.1424 -0.8229 -1.3244 3365TIP3 OH266668 8.355 10.176 8.753 -0.1329 -0.0282 -0.1773 3365TIP3 H166669 8.354 10.269 8.732 -0.9598 -0.4901 -2.4906 3365TIP3 H266670 8.356 10.132 8.667 0.2628 -2.1447 0.8478 3366TIP3 OH266671 5.008 2.051 2.908 0.0082 -0.6405 -0.6246 3366TIP3 H166672 5.066 2.005 2.848 2.2882 -0.5328 1.3529 3366TIP3 H266673 4.967 1.982 2.960 -1.1757 -0.6756 -1.5577 3367TIP3 OH266674 2.195 4.917 10.359 -0.2707 -0.0899 0.1445 3367TIP3 H166675 2.193 4.961 10.443 1.5473 0.8758 -0.2826 3367TIP3 H266676 2.158 4.830 10.377 0.5989 -0.1148 2.0636 3368TIP3 OH266677 2.519 6.713 12.230 -0.1608 0.0542 -0.3363 3368TIP3 H166678 2.495 6.730 12.139 1.9126 1.3162 -0.7187 3368TIP3 H266679 2.615 6.720 12.231 -0.1648 0.5945 2.0371 3369TIP3 OH266680 0.844 11.394 3.493 -0.3410 0.1609 -0.2224 3369TIP3 H166681 0.862 11.488 3.488 -1.5306 0.7962 3.7778 3369TIP3 H266682 0.750 11.389 3.510 -0.0324 -1.5830 1.2698 3370TIP3 OH266683 7.338 6.065 9.498 0.0925 0.1854 0.0051 3370TIP3 H166684 7.314 6.026 9.414 -0.8265 3.3610 -1.3452 3370TIP3 H266685 7.266 6.040 9.556 0.1491 -1.0664 -0.4168 3371TIP3 OH266686 8.767 3.553 11.647 0.2501 0.3897 -0.1586 3371TIP3 H166687 8.817 3.595 11.577 -0.1217 1.8317 0.3997 3371TIP3 H266688 8.733 3.473 11.608 1.3364 0.3779 -1.1433 3372TIP3 OH266689 2.568 5.864 0.133 -0.2230 0.1507 0.3941 3372TIP3 H166690 2.519 5.937 0.096 -0.1655 -1.2819 -2.8615 3372TIP3 H266691 2.640 5.850 0.071 1.3676 -1.0003 2.3704 3373TIP3 OH266692 10.426 9.221 0.186 -0.0243 -0.0491 0.5730 3373TIP3 H166693 10.504 9.190 0.139 -0.4412 1.0460 -0.9095 3373TIP3 H266694 10.372 9.262 0.118 -1.8858 -0.7409 1.5768 3374TIP3 OH266695 5.660 0.817 0.068 0.1822 -0.2408 -0.0136 3374TIP3 H166696 5.656 0.750 0.136 -1.0963 0.8467 1.0455 3374TIP3 H266697 5.585 0.874 0.086 1.4945 1.7712 -0.5574 3375TIP3 OH266698 11.533 2.765 10.926 0.3326 0.2588 0.2114 3375TIP3 H166699 11.606 2.809 10.969 0.1123 0.4883 0.3536 3375TIP3 H266700 11.508 2.823 10.855 0.0854 0.3358 0.3565 3376TIP3 OH266701 1.807 1.778 8.026 -0.0256 0.7309 0.1364 3376TIP3 H166702 1.752 1.830 8.086 -0.1858 -0.7167 1.3036 3376TIP3 H266703 1.747 1.752 7.956 -0.5303 0.2100 0.7506 3377TIP3 OH266704 0.333 11.391 9.044 0.2225 -0.1001 -0.2213 3377TIP3 H166705 0.284 11.355 9.119 -0.6586 0.8497 -0.3063 3377TIP3 H266706 0.347 11.316 8.986 -0.4378 -0.5543 0.1890 3378TIP3 OH266707 0.458 8.505 4.350 -0.5497 -0.3506 -0.6705 3378TIP3 H166708 0.533 8.559 4.326 -0.4159 0.4209 1.2646 3378TIP3 H266709 0.490 8.449 4.421 -1.3282 -1.3174 -1.0537 3379TIP3 OH266710 7.363 9.690 12.193 -0.5860 0.5548 0.4081 3379TIP3 H166711 7.341 9.658 12.106 -1.0292 -0.1155 0.7618 3379TIP3 H266712 7.298 9.651 12.251 -1.1318 2.0811 0.8693 3380TIP3 OH266713 10.204 7.900 1.852 -0.3546 0.3530 -0.2596 3380TIP3 H166714 10.253 7.896 1.934 0.6658 2.3363 -0.6927 3380TIP3 H266715 10.117 7.930 1.877 -0.3525 -0.0081 0.1909 3381TIP3 OH266716 9.918 2.801 2.358 0.3202 0.4043 0.1196 3381TIP3 H166717 10.008 2.815 2.327 0.1132 -0.2203 -0.8282 3381TIP3 H266718 9.867 2.868 2.312 0.0547 -0.3344 -0.6888 3382TIP3 OH266719 9.194 5.410 12.433 0.1688 0.3431 0.1304 3382TIP3 H166720 9.128 5.479 12.427 0.3138 0.5842 1.2592 3382TIP3 H266721 9.222 5.410 12.524 -0.5924 -1.9071 0.4345 3383TIP3 OH266722 9.773 3.425 9.174 -0.3875 0.4794 -0.3216 3383TIP3 H166723 9.844 3.379 9.130 0.0087 1.2952 -0.5589 3383TIP3 H266724 9.696 3.369 9.161 -0.4048 0.9392 -2.5515 3384TIP3 OH266725 6.048 2.142 11.973 -0.5231 0.2518 -0.5548 3384TIP3 H166726 6.055 2.051 11.946 0.1240 0.2940 -0.5470 3384TIP3 H266727 6.083 2.192 11.899 -2.0750 0.5793 -1.0963 3385TIP3 OH266728 1.135 4.284 10.228 -0.0292 -0.0971 0.0030 3385TIP3 H166729 1.089 4.343 10.169 0.3803 0.1375 -0.0845 3385TIP3 H266730 1.125 4.197 10.188 2.3197 0.3391 -1.7786 3386TIP3 OH266731 6.130 6.812 5.104 0.3442 0.4557 -0.1520 3386TIP3 H166732 6.189 6.748 5.144 0.2144 -0.7068 -1.7348 3386TIP3 H266733 6.172 6.896 5.120 1.3517 -0.1524 0.5660 3387TIP3 OH266734 1.054 4.070 12.671 -0.3586 -0.4600 -0.5956 3387TIP3 H166735 1.095 3.985 12.661 2.7632 1.0872 -2.3372 3387TIP3 H266736 1.127 4.131 12.686 -1.9587 2.4228 -3.2391 3388TIP3 OH266737 9.921 8.015 13.001 -0.4478 0.0112 0.3756 3388TIP3 H166738 9.995 7.955 13.015 0.3492 0.4848 -1.5846 3388TIP3 H266739 9.948 8.096 13.044 -0.6950 -0.3950 1.3375 3389TIP3 OH266740 5.322 3.603 1.798 -0.1150 0.1411 -0.1359 3389TIP3 H166741 5.275 3.564 1.724 -0.1837 0.4597 -0.2610 3389TIP3 H266742 5.282 3.689 1.809 1.0011 0.7646 -0.7887 3390TIP3 OH266743 5.342 10.444 0.730 0.0161 0.2543 0.4202 3390TIP3 H166744 5.363 10.361 0.688 1.1021 0.8655 -0.2993 3390TIP3 H266745 5.247 10.445 0.738 0.0267 -1.2860 0.9434 3391TIP3 OH266746 8.008 11.246 9.646 -0.0667 -0.3636 0.1472 3391TIP3 H166747 8.099 11.225 9.624 -0.0129 0.8776 -0.9158 3391TIP3 H266748 7.995 11.335 9.614 -1.2263 0.0423 1.6365 3392TIP3 OH266749 6.465 10.571 9.424 -0.0516 -0.6931 -0.2734 3392TIP3 H166750 6.550 10.615 9.423 -0.1917 -0.4235 -0.6562 3392TIP3 H266751 6.469 10.509 9.351 -0.9345 0.8038 -1.6543 3393TIP3 OH266752 3.263 6.012 4.196 -0.1881 -1.3600 0.1738 3393TIP3 H166753 3.192 5.980 4.251 -0.3390 0.1694 0.9207 3393TIP3 H266754 3.314 6.069 4.253 -0.4436 0.4103 -1.2894 3394TIP3 OH266755 9.177 5.729 3.972 -0.0849 -0.4875 1.0432 3394TIP3 H166756 9.227 5.801 3.934 -2.5381 -0.9119 -3.8288 3394TIP3 H266757 9.225 5.650 3.948 -0.7748 -0.6947 0.2879 3395TIP3 OH266758 9.113 0.118 12.804 -0.5101 -0.3974 -0.1937 3395TIP3 H166759 9.075 0.149 12.886 0.7885 -1.6507 0.9511 3395TIP3 H266760 9.049 0.055 12.769 -0.3719 -1.0744 0.7308 3396TIP3 OH266761 8.434 3.376 0.239 0.3198 0.2684 0.0533 3396TIP3 H166762 8.490 3.337 0.172 -0.8725 -1.7294 0.1507 3396TIP3 H266763 8.435 3.313 0.312 -1.6744 0.3625 0.2274 3397TIP3 OH266764 10.526 5.556 0.214 0.3496 0.3497 -0.4966 3397TIP3 H166765 10.586 5.624 0.184 4.0324 -1.8927 1.0697 3397TIP3 H266766 10.498 5.512 0.134 2.3007 0.3788 -1.2572 3398TIP3 OH266767 2.520 11.167 2.427 0.2342 0.2471 0.9192 3398TIP3 H166768 2.607 11.152 2.389 -0.7557 -0.0497 -1.3890 3398TIP3 H266769 2.494 11.081 2.460 0.1623 -0.0629 0.0924 3399TIP3 OH266770 0.630 10.692 2.294 -0.0955 0.3368 -0.6965 3399TIP3 H166771 0.557 10.633 2.314 0.3789 -0.3964 -1.0943 3399TIP3 H266772 0.589 10.777 2.282 -0.6887 0.2851 0.8034 3400TIP3 OH266773 3.776 10.439 12.579 0.6323 -0.1467 -0.0899 3400TIP3 H166774 3.771 10.408 12.489 1.1167 0.9256 -0.5035 3400TIP3 H266775 3.861 10.484 12.585 0.6186 -0.2178 0.9028 3401TIP3 OH266776 9.522 7.062 1.550 0.2562 -0.2432 0.6443 3401TIP3 H166777 9.617 7.059 1.535 0.0413 -0.0877 -0.9191 3401TIP3 H266778 9.492 7.133 1.494 -0.6514 0.5065 2.0351 3402TIP3 OH266779 6.210 4.052 4.782 0.3552 -0.0289 -0.5350 3402TIP3 H166780 6.161 4.105 4.845 3.3044 0.9252 1.1334 3402TIP3 H266781 6.232 3.972 4.829 -0.1813 -0.7689 -1.5023 3403TIP3 OH266782 8.235 10.007 3.958 -0.1205 -0.2738 0.7720 3403TIP3 H166783 8.150 10.025 3.917 -0.1903 -0.6060 0.7658 3403TIP3 H266784 8.261 9.923 3.922 0.4249 0.0329 0.4347 3404TIP3 OH266785 0.612 6.134 0.353 -0.0786 -0.5909 0.0086 3404TIP3 H166786 0.706 6.140 0.371 0.1522 0.1513 -1.3178 3404TIP3 H266787 0.592 6.212 0.301 -1.5137 -0.5596 0.5562 3405TIP3 OH266788 9.424 2.617 1.856 -1.1176 -0.6352 0.0865 3405TIP3 H166789 9.467 2.663 1.784 0.9774 1.4604 2.4457 3405TIP3 H266790 9.332 2.616 1.832 -0.6361 0.8611 -2.1583 3406TIP3 OH266791 5.682 9.750 1.806 -0.2233 0.2108 -0.0465 3406TIP3 H166792 5.722 9.765 1.721 1.4213 -0.6098 0.5314 3406TIP3 H266793 5.673 9.838 1.845 -2.1066 0.7193 -1.4727 3407TIP3 OH266794 7.229 1.438 10.691 -0.5911 0.4634 -0.0616 3407TIP3 H166795 7.250 1.433 10.784 -1.8577 -2.7977 0.1793 3407TIP3 H266796 7.314 1.431 10.647 -0.0033 1.8440 0.8001 3408TIP3 OH266797 1.540 4.343 12.019 -0.0606 -0.3188 0.1917 3408TIP3 H166798 1.483 4.281 12.064 -1.1725 0.8014 0.3754 3408TIP3 H266799 1.609 4.363 12.082 -0.4279 -0.3690 0.6116 3409TIP3 OH266800 0.801 10.768 11.113 0.2061 0.2846 0.0892 3409TIP3 H166801 0.771 10.832 11.049 -0.5039 0.2420 0.3726 3409TIP3 H266802 0.894 10.788 11.126 0.1752 0.7504 -0.4127 3410TIP3 OH266803 3.927 2.125 0.110 -0.0278 -0.2999 0.0027 3410TIP3 H166804 3.903 2.070 0.185 1.0386 0.4554 0.9430 3410TIP3 H266805 3.866 2.198 0.114 0.3220 -0.0240 0.4362 3411TIP3 OH266806 10.519 1.331 3.662 -0.3348 0.1365 -0.6574 3411TIP3 H166807 10.465 1.345 3.585 -1.8458 -2.7839 -0.2613 3411TIP3 H266808 10.551 1.241 3.653 0.1075 -0.0062 1.6847 3412TIP3 OH266809 1.267 10.769 2.587 0.3659 0.2732 0.6048 3412TIP3 H166810 1.320 10.814 2.522 -0.4551 1.1750 0.5433 3412TIP3 H266811 1.331 10.734 2.650 1.0399 1.1235 0.4053 3413TIP3 OH266812 2.841 11.146 10.959 0.1799 -0.2445 -0.1480 3413TIP3 H166813 2.832 11.053 10.978 1.2804 -0.2795 0.2730 3413TIP3 H266814 2.758 11.184 10.988 -1.1890 -1.3646 -2.3280 3414TIP3 OH266815 7.918 4.898 0.955 0.1932 0.2301 0.1788 3414TIP3 H166816 7.931 4.808 0.924 0.9375 0.7720 -1.1724 3414TIP3 H266817 7.988 4.912 1.018 -1.0123 -0.7108 1.8024 3415TIP3 OH266818 8.870 5.673 1.891 -0.3063 0.8908 -0.1601 3415TIP3 H166819 8.840 5.657 1.802 0.7549 -0.7386 -0.2640 3415TIP3 H266820 8.826 5.754 1.917 -2.0748 0.4202 -1.4889 3416TIP3 OH266821 1.967 10.069 1.950 0.8154 -0.0723 0.4719 3416TIP3 H166822 1.984 10.112 2.034 0.8285 -0.8084 0.8574 3416TIP3 H266823 1.961 10.141 1.887 2.2673 0.4113 0.8428 3417TIP3 OH266824 10.460 1.952 3.182 -0.5209 0.5127 0.1242 3417TIP3 H166825 10.432 1.923 3.269 0.8319 -3.7423 -0.6116 3417TIP3 H266826 10.380 1.958 3.131 -1.0281 -1.5669 0.5766 3418TIP3 OH266827 8.501 0.528 3.681 0.7130 -0.3089 0.8086 3418TIP3 H166828 8.486 0.458 3.618 0.0363 -0.3994 1.0662 3418TIP3 H266829 8.443 0.508 3.754 2.1242 -0.6971 1.8757 3419TIP3 OH266830 9.221 11.310 3.456 -0.3187 0.3527 -0.4520 3419TIP3 H166831 9.230 11.405 3.454 2.2950 0.1561 -0.6002 3419TIP3 H266832 9.140 11.293 3.408 -0.9028 2.4903 -0.3051 3420TIP3 OH266833 3.424 2.634 9.116 0.4857 -0.5075 0.3320 3420TIP3 H166834 3.507 2.631 9.070 2.3734 -0.1352 3.4423 3420TIP3 H266835 3.396 2.726 9.107 0.3509 -0.6346 -0.7240 3421TIP3 OH266836 6.160 0.318 9.352 0.0623 0.0019 -0.1105 3421TIP3 H166837 6.146 0.225 9.336 -0.0661 0.0434 -0.2520 3421TIP3 H266838 6.074 0.351 9.379 -0.2966 0.3866 -1.5959 3422TIP3 OH266839 9.502 1.048 2.068 -0.5340 1.1793 0.3122 3422TIP3 H166840 9.578 1.101 2.089 -0.7668 1.6861 -0.1093 3422TIP3 H266841 9.433 1.082 2.126 -1.0725 2.3189 -0.9508 3423TIP3 OH266842 0.311 2.703 1.756 -0.0303 -0.6343 -0.3960 3423TIP3 H166843 0.286 2.731 1.844 -1.9845 -1.5252 -0.6189 3423TIP3 H266844 0.269 2.618 1.745 1.7994 -1.4552 -1.4967 3424TIP3 OH266845 5.519 4.018 3.591 -0.5214 -0.1678 -0.2686 3424TIP3 H166846 5.560 4.051 3.671 -1.0672 0.8255 -0.3915 3424TIP3 H266847 5.470 3.941 3.619 0.3793 -0.6217 0.1051 3425TIP3 OH266848 2.910 0.259 8.952 -0.7550 0.0715 0.3804 3425TIP3 H166849 2.942 0.285 9.038 -1.4278 -0.3510 0.7580 3425TIP3 H266850 2.936 0.332 8.895 -1.6304 1.0878 1.2170 3426TIP3 OH266851 5.281 7.370 0.787 0.1524 -0.1433 -0.1390 3426TIP3 H166852 5.268 7.329 0.872 -1.4258 -0.3485 -0.4410 3426TIP3 H266853 5.375 7.386 0.781 0.0129 3.0621 3.1052 3427TIP3 OH266854 2.383 6.359 2.214 0.3691 0.1375 0.1495 3427TIP3 H166855 2.360 6.276 2.173 -1.1029 -0.1709 1.4701 3427TIP3 H266856 2.478 6.359 2.218 0.3865 -2.1165 1.3151 3428TIP3 OH266857 10.204 4.676 1.320 0.3442 -0.1072 -0.4455 3428TIP3 H166858 10.121 4.721 1.305 -0.1018 -0.3987 1.0032 3428TIP3 H266859 10.201 4.600 1.261 1.4191 1.9784 -3.4723 3429TIP3 OH266860 4.562 4.450 3.351 0.5921 -0.0976 -0.1169 3429TIP3 H166861 4.557 4.356 3.366 -0.4656 0.2510 2.0489 3429TIP3 H266862 4.472 4.477 3.334 0.6515 0.7255 0.7966 3430TIP3 OH266863 1.329 10.379 3.379 -0.3553 0.5852 0.5300 3430TIP3 H166864 1.406 10.350 3.429 0.7156 0.6618 -0.9981 3430TIP3 H266865 1.271 10.303 3.379 0.8894 -0.4142 -0.4676 3431TIP3 OH266866 11.227 9.012 11.253 0.0944 0.4794 0.5860 3431TIP3 H166867 11.313 8.969 11.256 -0.5015 -0.8824 -0.5238 3431TIP3 H266868 11.190 8.999 11.340 -0.4596 -2.2014 0.0282 3432TIP3 OH266869 8.038 1.046 2.228 0.5961 -0.2355 0.3270 3432TIP3 H166870 8.045 0.950 2.233 2.3329 -0.1324 0.3670 3432TIP3 H266871 8.007 1.072 2.314 0.7269 -0.7186 0.5238 3433TIP3 OH266872 4.193 0.772 10.554 0.2275 -0.3602 0.1048 3433TIP3 H166873 4.118 0.712 10.559 0.7182 -1.0661 -0.7797 3433TIP3 H266874 4.200 0.808 10.643 -3.4855 2.6927 -0.6082 3434TIP3 OH266875 5.261 6.501 3.741 -0.7234 0.4825 -0.0273 3434TIP3 H166876 5.274 6.519 3.834 -1.6749 -0.5618 0.3290 3434TIP3 H266877 5.175 6.537 3.721 -0.4692 0.8236 -0.5519 3435TIP3 OH266878 7.069 7.213 12.962 0.3598 0.2924 -0.0205 3435TIP3 H166879 6.996 7.190 12.905 0.0151 -0.1398 0.5926 3435TIP3 H266880 7.109 7.130 12.986 -0.4925 0.3258 1.6777 3436TIP3 OH266881 5.013 8.592 12.525 -0.1487 0.0379 -0.4726 3436TIP3 H166882 4.919 8.607 12.535 0.2691 2.2528 0.8448 3436TIP3 H266883 5.024 8.570 12.433 -1.5761 3.7248 -1.6820 3437TIP3 OH266884 3.212 7.686 2.257 -0.4098 -0.4228 0.0613 3437TIP3 H166885 3.150 7.660 2.325 0.2748 2.8692 2.2066 3437TIP3 H266886 3.158 7.725 2.189 -0.8903 0.0872 0.7182 3438TIP3 OH266887 7.969 2.952 12.351 -0.1726 -0.4296 0.4522 3438TIP3 H166888 7.875 2.943 12.334 -0.2063 -2.3900 1.4172 3438TIP3 H266889 7.980 3.044 12.376 -1.3827 0.4994 -2.1179 3439TIP3 OH266890 4.039 6.631 10.216 0.0770 -0.1391 0.4065 3439TIP3 H166891 4.088 6.550 10.204 -0.4937 -0.4582 0.2306 3439TIP3 H266892 4.035 6.642 10.311 1.6358 0.5959 0.4206 3440TIP3 OH266893 0.591 7.042 8.427 0.0202 0.0753 -0.1913 3440TIP3 H166894 0.651 7.109 8.460 0.3197 -0.2849 -0.0094 3440TIP3 H266895 0.633 7.008 8.348 0.0997 -0.2469 -0.0099 3441TIP3 OH266896 1.424 11.221 9.382 0.4855 0.0418 0.7593 3441TIP3 H166897 1.511 11.216 9.421 0.3356 -0.8729 0.9929 3441TIP3 H266898 1.429 11.165 9.304 0.5879 1.3271 -0.1953 3442TIP3 OH266899 2.921 7.748 2.832 -0.2320 0.4827 0.0390 3442TIP3 H166900 2.885 7.701 2.908 1.4331 -0.7922 0.1088 3442TIP3 H266901 2.902 7.692 2.758 1.9180 -0.4909 0.1414 3443TIP3 OH266902 11.508 4.862 10.354 -0.3051 -0.0655 -0.7097 3443TIP3 H166903 11.491 4.787 10.296 3.9831 -1.5529 -0.3708 3443TIP3 H266904 11.586 4.904 10.318 -1.6708 3.4577 0.0271 3444TIP3 OH266905 7.723 9.754 1.863 -0.0698 0.0170 0.4417 3444TIP3 H166906 7.814 9.726 1.867 0.4572 1.3659 -1.0372 3444TIP3 H266907 7.673 9.674 1.880 1.3520 -0.4626 2.7828 3445TIP3 OH266908 4.776 9.331 1.253 -0.2771 -0.0362 -0.9804 3445TIP3 H166909 4.832 9.265 1.293 -0.6233 -0.1598 -0.6935 3445TIP3 H266910 4.688 9.310 1.284 -0.3381 0.8197 -0.5324 3446TIP3 OH266911 8.404 9.774 2.570 -0.1500 0.3233 0.6050 3446TIP3 H166912 8.440 9.689 2.547 -0.1181 1.1172 -2.7348 3446TIP3 H266913 8.373 9.764 2.660 1.3397 -2.6758 0.8794 3447TIP3 OH266914 3.069 9.843 9.689 -0.5264 -0.0599 -0.1265 3447TIP3 H166915 3.096 9.751 9.693 -0.4709 -0.1694 -2.1892 3447TIP3 H266916 3.045 9.865 9.780 1.8064 -1.3713 0.9027 3448TIP3 OH266917 9.067 5.441 2.734 0.0937 0.4845 0.4399 3448TIP3 H166918 9.053 5.518 2.790 -1.4223 0.6112 -0.0777 3448TIP3 H266919 9.161 5.442 2.717 0.1709 2.0109 0.7551 3449TIP3 OH266920 2.266 2.043 2.481 -0.1669 -0.2031 -0.1609 3449TIP3 H166921 2.341 1.999 2.441 0.5646 -0.4395 1.3959 3449TIP3 H266922 2.297 2.070 2.567 -1.4871 0.8619 0.0139 3450TIP3 OH266923 4.284 2.179 1.551 -0.0499 -0.5142 0.5754 3450TIP3 H166924 4.300 2.178 1.645 2.8570 -2.8828 0.1898 3450TIP3 H266925 4.193 2.149 1.542 -0.9267 1.2907 2.5903 3451TIP3 OH266926 10.019 9.208 9.325 0.2248 -0.4560 -0.1686 3451TIP3 H166927 10.052 9.130 9.371 0.6319 -0.3809 -0.3250 3451TIP3 H266928 10.053 9.198 9.236 0.0304 -0.2452 -0.2650 3452TIP3 OH266929 3.392 9.836 12.045 -0.5551 -0.9506 -0.5789 3452TIP3 H166930 3.481 9.801 12.049 -0.6774 -1.4079 -1.5389 3452TIP3 H266931 3.367 9.849 12.136 1.3910 1.5139 -0.2869 3453TIP3 OH266932 7.339 7.296 4.212 -0.1141 -0.4174 -0.4093 3453TIP3 H166933 7.388 7.291 4.294 -0.0111 1.6879 -0.2991 3453TIP3 H266934 7.314 7.205 4.194 1.5797 -1.1976 0.8783 3454TIP3 OH266935 8.060 10.157 2.369 -0.3183 -0.2674 -0.4208 3454TIP3 H166936 8.041 10.125 2.280 0.7757 1.3546 -1.2847 3454TIP3 H266937 8.099 10.081 2.413 -1.7187 -1.3800 -0.9855 3455TIP3 OH266938 3.769 0.151 12.940 -0.4456 0.3678 0.1265 3455TIP3 H166939 3.778 0.169 12.846 -0.8179 -1.8422 -0.3821 3455TIP3 H266940 3.744 0.059 12.945 0.7238 0.0982 2.4688 3456TIP3 OH266941 6.441 11.030 10.288 -0.3709 0.2544 0.1664 3456TIP3 H166942 6.470 11.039 10.198 -3.1066 -2.2140 -1.1228 3456TIP3 H266943 6.386 11.107 10.304 1.5398 1.6246 0.4392 3457TIP3 OH266944 0.528 0.031 2.084 -1.0285 0.4031 -0.0640 3457TIP3 H166945 0.597 0.096 2.076 -0.9128 0.2745 -0.1086 3457TIP3 H266946 0.505 0.009 1.994 -0.5394 -0.1805 -0.0475 3458TIP3 OH266947 7.129 4.554 4.983 0.3956 -0.0186 0.1800 3458TIP3 H166948 7.151 4.632 4.931 0.0849 0.9913 1.5205 3458TIP3 H266949 7.055 4.581 5.037 1.9426 -0.3757 2.5893 3459TIP3 OH266950 11.127 5.036 12.453 -0.3159 0.7870 -0.0714 3459TIP3 H166951 11.172 5.085 12.522 -2.7031 1.2517 1.2457 3459TIP3 H266952 11.163 5.072 12.372 1.3104 1.4443 0.8926 3460TIP3 OH266953 4.559 7.773 12.374 0.2401 0.0056 -0.1260 3460TIP3 H166954 4.509 7.748 12.296 -1.7651 -0.6122 1.2826 3460TIP3 H266955 4.630 7.709 12.379 -1.0249 -1.4474 -0.1362 3461TIP3 OH266956 8.682 0.905 11.900 0.4061 0.4880 0.0527 3461TIP3 H166957 8.596 0.900 11.858 0.3065 -0.7815 0.3513 3461TIP3 H266958 8.667 0.956 11.980 -0.6065 -1.5432 1.2565 3462TIP3 OH266959 10.919 11.510 3.980 -0.2163 0.2731 0.3738 3462TIP3 H166960 10.842 11.567 3.980 0.4437 1.2071 -0.0441 3462TIP3 H266961 10.910 11.457 4.059 -1.4105 0.1748 0.1891 3463TIP3 OH266962 7.075 8.309 12.122 0.7073 -0.0246 0.1133 3463TIP3 H166963 7.123 8.385 12.090 -1.3571 1.3350 0.0212 3463TIP3 H266964 6.993 8.345 12.156 0.0834 -2.1225 1.0010 3464TIP3 OH266965 0.630 2.057 2.783 -0.3327 0.2990 0.1753 3464TIP3 H166966 0.662 2.095 2.701 1.1476 -1.2893 -0.0328 3464TIP3 H266967 0.552 2.009 2.758 -0.3587 0.5052 -0.1475 3465TIP3 OH266968 7.199 6.774 8.681 -0.4596 -0.2100 0.0384 3465TIP3 H166969 7.106 6.791 8.670 0.0356 2.1303 -1.4357 3465TIP3 H266970 7.236 6.860 8.702 1.6496 -0.5301 -1.9267 3466TIP3 OH266971 6.589 2.197 9.280 -0.6517 -0.1103 -0.5253 3466TIP3 H166972 6.571 2.110 9.245 1.0292 -1.0737 0.8672 3466TIP3 H266973 6.550 2.257 9.216 0.8612 -1.7835 -3.2151 3467TIP3 OH266974 9.857 3.123 13.068 -0.3087 0.6856 0.0148 3467TIP3 H166975 9.783 3.063 13.078 0.0517 0.0852 -0.7861 3467TIP3 H266976 9.826 3.189 13.006 0.6621 -1.0555 -2.4535 3468TIP3 OH266977 6.271 10.691 2.767 -0.1253 -0.1023 0.0590 3468TIP3 H166978 6.297 10.600 2.756 -0.5552 -0.3170 0.7579 3468TIP3 H266979 6.185 10.687 2.809 0.3967 0.6235 1.2589 3469TIP3 OH266980 7.488 8.423 8.841 -0.3604 -0.1228 -0.3412 3469TIP3 H166981 7.499 8.411 8.747 1.6505 -0.8871 -0.0696 3469TIP3 H266982 7.487 8.518 8.854 -1.0517 -0.0098 -1.1485 3470TIP3 OH266983 2.131 9.388 9.864 -0.5189 -0.0011 -0.1345 3470TIP3 H166984 2.152 9.400 9.956 0.1945 -1.0345 -0.1407 3470TIP3 H266985 2.092 9.471 9.836 0.5765 0.8222 0.7299 3471TIP3 OH266986 1.730 4.826 2.715 0.0080 -0.5316 0.0810 3471TIP3 H166987 1.643 4.859 2.739 0.1742 -0.6503 0.8667 3471TIP3 H266988 1.790 4.896 2.741 0.1650 -0.5069 -0.3390 3472TIP3 OH266989 4.296 9.178 10.493 -0.8681 0.5907 0.4042 3472TIP3 H166990 4.343 9.099 10.520 0.4551 1.4553 0.6907 3472TIP3 H266991 4.241 9.149 10.421 0.5903 -0.3420 -0.3808 3473TIP3 OH266992 1.766 9.339 2.924 -0.6101 0.1826 -0.4620 3473TIP3 H166993 1.785 9.256 2.880 -0.6995 -0.2070 0.2237 3473TIP3 H266994 1.675 9.357 2.904 0.0510 1.4092 -2.7012 3474TIP3 OH266995 1.449 9.534 11.667 0.7247 -0.6140 -0.5827 3474TIP3 H166996 1.481 9.610 11.715 0.4042 0.3594 -1.8662 3474TIP3 H266997 1.396 9.486 11.730 0.0987 0.7705 -0.0297 3475TIP3 OH266998 10.214 6.152 1.293 -0.0641 0.4909 -0.3013 3475TIP3 H166999 10.272 6.138 1.369 1.2332 2.0814 -0.9226 3475TIP3 H267000 10.262 6.215 1.239 -2.0878 1.3054 -1.2255 3476TIP3 OH267001 6.704 11.089 9.766 -0.1905 -0.3208 -0.2738 3476TIP3 H167002 6.752 11.132 9.695 0.1470 0.9339 0.6714 3476TIP3 H267003 6.658 11.160 9.810 -0.3002 -1.0522 0.8382 3477TIP3 OH267004 8.389 8.195 11.748 -0.1766 0.1001 0.0169 3477TIP3 H167005 8.418 8.257 11.814 -3.7551 1.5711 0.4307 3477TIP3 H267006 8.374 8.114 11.797 0.8204 0.0457 0.2415 3478TIP3 OH267007 7.147 1.242 9.078 0.0430 -0.0834 -0.5368 3478TIP3 H167008 7.133 1.308 9.146 2.1626 0.0131 -0.1286 3478TIP3 H267009 7.127 1.159 9.120 -3.0811 0.2389 -1.1816 3479TIP3 OH267010 7.894 9.937 10.001 -0.5633 0.2240 0.2655 3479TIP3 H167011 7.895 10.008 10.064 0.0313 0.2935 0.1860 3479TIP3 H267012 7.834 9.872 10.038 0.4858 -0.1568 1.3779 3480TIP3 OH267013 0.766 0.040 3.011 -0.2146 -0.0810 -0.1752 3480TIP3 H167014 0.724 0.106 3.066 -0.4696 0.1364 -0.6273 3480TIP3 H267015 0.854 0.030 3.049 -0.1976 0.4615 -0.0582 3481TIP3 OH267016 7.462 7.314 0.944 -0.2330 -0.4110 -0.7923 3481TIP3 H167017 7.546 7.354 0.924 1.0175 -1.2148 2.2789 3481TIP3 H267018 7.400 7.386 0.941 0.8659 0.5405 -1.4135 3482TIP3 OH267019 2.572 6.409 3.024 0.2396 0.1039 0.0602 3482TIP3 H167020 2.581 6.481 3.087 -0.6606 0.6009 -0.3574 3482TIP3 H267021 2.579 6.450 2.938 -1.2385 -0.1206 -0.2055 3483TIP3 OH267022 2.054 3.195 8.891 0.1285 0.2816 -0.2269 3483TIP3 H167023 2.004 3.275 8.879 -1.4510 -0.8166 -1.3387 3483TIP3 H267024 2.023 3.160 8.975 -0.0066 0.2862 -0.2734 3484TIP3 OH267025 2.523 5.934 11.030 0.1652 0.2297 -0.0258 3484TIP3 H167026 2.548 5.898 10.945 -0.1968 0.1860 -0.1168 3484TIP3 H267027 2.534 5.862 11.092 -1.1554 -0.2373 -0.3079 3485TIP3 OH267028 6.288 10.387 11.007 0.0687 -0.4585 0.1327 3485TIP3 H167029 6.345 10.318 10.973 -0.3075 -1.1987 0.9742 3485TIP3 H267030 6.223 10.400 10.938 -0.6256 -1.8782 0.4770 3486TIP3 OH267031 2.487 5.339 2.163 0.1238 0.2353 -0.2146 3486TIP3 H167032 2.553 5.293 2.110 -0.2259 0.0640 -0.5046 3486TIP3 H267033 2.532 5.359 2.245 0.7630 0.7693 -0.6851 3487TIP3 OH267034 10.130 4.729 2.301 0.4649 0.1927 0.2402 3487TIP3 H167035 10.041 4.750 2.271 -0.0717 -2.6110 -0.4500 3487TIP3 H267036 10.127 4.740 2.396 -0.1158 1.6788 0.0761 3488TIP3 OH267037 11.683 5.479 9.014 -0.2712 0.1382 0.2111 3488TIP3 H167038 11.774 5.487 8.986 -0.5093 -0.6695 -0.8339 3488TIP3 H267039 11.656 5.569 9.032 0.7470 0.3806 0.6270 3489TIP3 OH267040 11.422 4.933 1.814 0.3397 0.1677 0.6910 3489TIP3 H167041 11.412 5.000 1.746 -0.4318 0.0554 0.6889 3489TIP3 H267042 11.334 4.896 1.825 0.9957 -1.8365 -0.3280 3490TIP3 OH267043 5.349 0.423 11.400 -0.1202 -0.6231 0.5244 3490TIP3 H167044 5.362 0.362 11.473 0.7435 0.5280 1.3832 3490TIP3 H267045 5.263 0.461 11.416 -1.0327 -2.1851 -0.4820 3491TIP3 OH267046 8.900 10.131 1.486 0.0995 0.0499 -0.4689 3491TIP3 H167047 8.899 10.052 1.432 1.4228 0.3472 -0.9779 3491TIP3 H267048 8.825 10.122 1.544 -1.3110 -0.3354 -2.2746 3492TIP3 OH267049 1.043 9.213 3.759 -0.2687 -0.2613 -0.2847 3492TIP3 H167050 1.031 9.307 3.742 -0.1691 -0.3167 -0.6712 3492TIP3 H267051 1.063 9.176 3.673 -2.6200 -0.9996 -0.5966 3493TIP3 OH267052 3.681 1.412 1.582 -0.1558 0.2031 -0.1008 3493TIP3 H167053 3.756 1.363 1.550 -0.8167 -0.6698 -0.3472 3493TIP3 H267054 3.669 1.483 1.519 -0.5008 -0.5933 -0.9376 3494TIP3 OH267055 3.861 5.046 0.851 0.2912 -0.4568 0.0875 3494TIP3 H167056 3.769 5.024 0.865 -0.0258 -0.1081 -1.2486 3494TIP3 H267057 3.905 4.962 0.842 -0.0362 -0.6211 -0.0049 3495TIP3 OH267058 5.787 5.393 3.383 -0.0087 -0.0475 -0.6008 3495TIP3 H167059 5.704 5.362 3.419 0.1783 0.7577 0.5834 3495TIP3 H267060 5.802 5.477 3.425 1.2959 -0.0600 -0.9724 3496TIP3 OH267061 11.235 7.011 2.904 0.3143 -0.4453 0.3256 3496TIP3 H167062 11.178 6.953 2.852 0.6026 -1.1339 0.7570 3496TIP3 H267063 11.284 7.061 2.839 0.4231 -1.0533 -0.0675 3497TIP3 OH267064 7.670 5.071 3.960 0.6708 -0.2187 0.4417 3497TIP3 H167065 7.752 5.114 3.984 0.6045 1.0899 -1.5430 3497TIP3 H267066 7.641 5.114 3.880 -2.0096 -0.5953 1.0848 3498TIP3 OH267067 6.299 10.090 0.063 -0.2112 0.0627 0.3462 3498TIP3 H167068 6.346 10.056 -0.014 0.0892 -1.2298 1.0558 3498TIP3 H267069 6.207 10.069 0.046 -0.0292 -1.1801 0.7751 3499TIP3 OH267070 1.594 7.656 11.031 -0.0229 0.5442 -0.2194 3499TIP3 H167071 1.512 7.696 11.061 -0.9300 -0.6367 -1.0073 3499TIP3 H267072 1.630 7.718 10.968 -1.0224 0.4850 -0.8733 3500TIP3 OH267073 0.229 9.499 9.939 0.3123 0.1807 0.0741 3500TIP3 H167074 0.137 9.514 9.961 -0.0417 -1.0613 -0.4580 3500TIP3 H267075 0.247 9.411 9.972 1.2073 0.2736 -0.1467 3501TIP3 OH267076 3.508 4.427 4.312 -0.4071 -0.4880 0.0043 3501TIP3 H167077 3.581 4.430 4.374 -0.9935 -1.2509 0.7476 3501TIP3 H267078 3.473 4.516 4.312 1.0877 0.1317 -1.0676 3502TIP3 OH267079 9.260 6.411 9.195 -0.1814 -0.1675 0.1646 3502TIP3 H167080 9.299 6.408 9.108 0.5310 1.1323 0.4117 3502TIP3 H267081 9.295 6.333 9.240 0.8805 0.1217 -0.1351 3503TIP3 OH267082 2.545 11.140 10.324 0.0358 0.6721 0.1117 3503TIP3 H167083 2.635 11.108 10.332 -0.0941 0.0231 -0.9125 3503TIP3 H267084 2.552 11.234 10.338 0.7181 0.4997 1.0646 3504TIP3 OH267085 7.313 0.160 12.781 -0.4506 -0.3350 0.6727 3504TIP3 H167086 7.284 0.143 12.871 -2.2924 0.1300 0.2105 3504TIP3 H267087 7.371 0.236 12.789 0.4613 -1.0960 1.6027 3505TIP3 OH267088 4.777 6.606 1.205 0.0184 -0.2724 -0.1699 3505TIP3 H167089 4.857 6.568 1.240 -0.8062 -1.8717 0.0966 3505TIP3 H267090 4.758 6.555 1.126 -0.6493 0.1906 -0.3187 3506TIP3 OH267091 5.250 8.415 4.984 -0.0521 -0.0842 -0.0900 3506TIP3 H167092 5.291 8.347 5.037 -1.1076 1.0006 2.2880 3506TIP3 H267093 5.323 8.470 4.954 0.6206 -1.0650 -0.2935 3507TIP3 OH267094 11.524 9.782 12.912 0.4060 0.2453 -0.6992 3507TIP3 H167095 11.462 9.822 12.851 0.2517 2.1484 0.6084 3507TIP3 H267096 11.600 9.840 12.910 0.3620 0.4036 0.9435 3508TIP3 OH267097 6.194 8.921 10.927 -0.1888 0.5226 -0.0709 3508TIP3 H167098 6.105 8.938 10.959 -0.6588 0.0476 -1.0874 3508TIP3 H267099 6.182 8.894 10.836 0.8874 -0.8661 0.1740 3509TIP3 OH267100 1.577 10.738 10.071 0.0727 0.0836 -0.1507 3509TIP3 H167101 1.639 10.787 10.018 -1.0895 -0.1576 -1.7956 3509TIP3 H267102 1.539 10.674 10.011 -0.8511 -0.6189 1.1359 3510TIP3 OH267103 5.811 8.765 2.827 0.2074 0.5080 0.1297 3510TIP3 H167104 5.807 8.776 2.922 -0.0011 1.0861 0.0551 3510TIP3 H267105 5.748 8.696 2.808 2.3574 -1.8071 0.7312 3511TIP3 OH267106 7.485 6.230 3.023 -0.0570 0.4678 0.4472 3511TIP3 H167107 7.445 6.316 3.014 1.8958 1.3374 -0.5541 3511TIP3 H267108 7.560 6.245 3.080 1.3642 -0.1498 -1.1847 3512TIP3 OH267109 2.183 3.515 12.094 0.0047 -0.2876 -0.1473 3512TIP3 H167110 2.233 3.517 12.175 -1.3408 -0.6019 0.7353 3512TIP3 H267111 2.178 3.606 12.066 1.4038 -0.2968 -0.4997 3513TIP3 OH267112 6.774 8.655 3.721 -0.2508 -0.0957 0.6971 3513TIP3 H167113 6.685 8.691 3.712 0.2313 1.3293 1.3631 3513TIP3 H267114 6.823 8.693 3.648 0.0623 -0.0748 0.9184 3514TIP3 OH267115 6.520 0.663 2.531 0.2886 0.2424 0.0589 3514TIP3 H167116 6.599 0.610 2.538 -0.6397 -1.4270 -1.1858 3514TIP3 H267117 6.536 0.722 2.457 0.2380 -0.3993 -0.4778 3515TIP3 OH267118 10.453 5.337 8.987 -0.2519 0.1608 -0.0821 3515TIP3 H167119 10.448 5.430 9.007 -1.2008 0.2899 -0.8382 3515TIP3 H267120 10.444 5.333 8.891 -0.1172 -0.7016 -0.0661 3516TIP3 OH267121 5.529 2.679 12.367 -0.2735 -0.1466 0.6795 3516TIP3 H167122 5.512 2.773 12.361 1.4835 0.2012 0.5112 3516TIP3 H267123 5.621 2.670 12.342 -0.9067 -2.1407 -1.1948 3517TIP3 OH267124 0.328 3.442 3.946 -0.4952 0.5044 0.0160 3517TIP3 H167125 0.340 3.465 4.038 -1.2217 0.4405 0.1372 3517TIP3 H267126 0.300 3.350 3.948 -1.2760 0.7268 -0.2031 3518TIP3 OH267127 6.434 9.366 4.622 -0.2511 -0.4995 0.1508 3518TIP3 H167128 6.355 9.330 4.662 -1.4491 -0.9404 -2.3939 3518TIP3 H267129 6.421 9.461 4.624 -0.5576 -0.5452 0.3436 3519TIP3 OH267130 7.161 7.803 11.008 -0.0398 -0.1881 -0.5717 3519TIP3 H167131 7.130 7.891 11.030 0.0491 -0.2125 -0.3409 3519TIP3 H267132 7.091 7.745 11.037 0.1917 -0.2398 -0.1037 3520TIP3 OH267133 5.890 1.505 2.331 -0.7332 -0.3953 -0.2491 3520TIP3 H167134 5.933 1.423 2.357 3.3711 0.9956 -1.8410 3520TIP3 H267135 5.914 1.567 2.399 -1.7163 0.0875 -0.3275 3521TIP3 OH267136 3.800 1.209 1.162 -0.6117 -0.2860 -0.3336 3521TIP3 H167137 3.804 1.304 1.171 1.0778 -0.2971 -0.6641 3521TIP3 H267138 3.863 1.176 1.227 0.2967 -1.0604 -1.5596 3522TIP3 OH267139 6.697 6.569 4.423 -0.5146 0.2337 0.2580 3522TIP3 H167140 6.692 6.476 4.445 1.8277 0.0601 0.2991 3522TIP3 H267141 6.741 6.609 4.498 -0.1085 1.0959 -0.4144 3523TIP3 OH267142 6.545 7.516 1.979 -0.8419 -0.1411 -0.1987 3523TIP3 H167143 6.618 7.567 2.014 -0.5001 -0.9130 0.2276 3523TIP3 H267144 6.508 7.471 2.055 0.5334 -2.6287 -0.8817 3524TIP3 OH267145 3.427 10.712 0.284 -0.1237 -0.2018 0.0187 3524TIP3 H167146 3.506 10.755 0.251 0.2750 -1.2868 -0.4821 3524TIP3 H267147 3.420 10.631 0.234 -1.0763 -0.5493 0.6659 3525TIP3 OH267148 9.097 3.887 9.529 -0.0698 -0.5242 -0.0692 3525TIP3 H167149 9.024 3.832 9.558 -0.4991 -0.9330 -1.8477 3525TIP3 H267150 9.170 3.859 9.584 -0.7342 -1.5863 0.3156 3526TIP3 OH267151 0.965 10.640 4.237 -0.4610 0.5119 -0.2105 3526TIP3 H167152 0.893 10.586 4.203 -0.8016 0.5217 0.4866 3526TIP3 H267153 0.973 10.614 4.328 0.6314 0.2952 -0.3578 3527TIP3 OH267154 4.520 0.835 1.275 -0.3876 -0.0944 0.3321 3527TIP3 H167155 4.565 0.898 1.218 2.3196 -2.7886 -0.7784 3527TIP3 H267156 4.431 0.868 1.281 0.2546 2.4947 -2.1966 3528TIP3 OH267157 10.356 3.685 0.451 -0.1518 -0.1125 0.4177 3528TIP3 H167158 10.298 3.654 0.521 0.2056 -1.2577 0.2195 3528TIP3 H267159 10.420 3.615 0.440 1.8575 1.4829 1.2618 3529TIP3 OH267160 6.360 10.094 11.612 -0.0372 0.1134 0.1871 3529TIP3 H167161 6.366 10.006 11.575 0.5997 0.3734 -0.3393 3529TIP3 H267162 6.345 10.079 11.706 -2.4783 -0.5551 -0.2388 3530TIP3 OH267163 9.229 0.876 1.046 0.1083 -0.0141 -0.0226 3530TIP3 H167164 9.184 0.911 1.123 0.0487 0.9891 -0.4965 3530TIP3 H267165 9.176 0.801 1.020 -0.9418 0.7407 -0.1675 3531TIP3 OH267166 8.589 8.700 11.918 0.1282 -0.2703 0.1453 3531TIP3 H167167 8.586 8.692 12.013 0.4954 1.1601 0.2948 3531TIP3 H267168 8.501 8.727 11.893 0.2695 0.2151 0.1708 3532TIP3 OH267169 8.027 7.742 11.652 -0.1943 -0.3147 -0.0335 3532TIP3 H167170 8.004 7.801 11.724 1.5199 -2.0312 2.0861 3532TIP3 H267171 7.953 7.681 11.647 -0.1684 -0.4105 0.5757 3533TIP3 OH267172 0.926 5.349 11.016 0.6185 0.4201 0.0858 3533TIP3 H167173 0.997 5.406 11.048 -0.4200 0.1392 3.1907 3533TIP3 H267174 0.906 5.292 11.090 -2.6212 0.2352 -0.7925 3534TIP3 OH267175 7.988 1.005 10.774 0.0608 0.2222 -0.0150 3534TIP3 H167176 7.958 0.985 10.686 0.4657 3.4769 -1.0534 3534TIP3 H267177 7.919 0.971 10.832 0.2040 -2.7632 -1.4188 3535TIP3 OH267178 6.178 0.348 13.139 0.2413 0.2285 -0.6601 3535TIP3 H167179 6.201 0.256 13.125 1.2626 0.1469 1.1241 3535TIP3 H267180 6.097 0.361 13.090 -0.9782 -2.1485 0.5321 3536TIP3 OH267181 0.750 1.940 9.110 0.2945 -0.0463 0.2546 3536TIP3 H167182 0.672 1.995 9.108 0.6143 0.6030 -3.6578 3536TIP3 H267183 0.813 1.989 9.162 0.0595 2.7309 -1.8555 3537TIP3 OH267184 0.591 9.798 12.139 -0.2329 0.0846 0.3234 3537TIP3 H167185 0.556 9.737 12.074 1.6751 -0.1296 -0.5809 3537TIP3 H267186 0.574 9.885 12.101 -0.6273 0.0212 0.3521 3538TIP3 OH267187 1.558 7.347 7.857 -0.1428 0.1077 0.2103 3538TIP3 H167188 1.653 7.348 7.867 -0.0101 -0.0115 -0.9250 3538TIP3 H267189 1.539 7.424 7.803 -0.7568 0.4220 0.8442 3539TIP3 OH267190 5.175 1.907 1.747 -0.1079 -0.2856 0.7875 3539TIP3 H167191 5.110 1.962 1.702 0.0601 -1.9298 -1.6887 3539TIP3 H267192 5.155 1.818 1.717 2.6637 -0.9646 0.7223 3540TIP3 OH267193 2.834 6.659 1.386 -0.4588 0.2430 -0.0969 3540TIP3 H167194 2.832 6.564 1.396 1.6197 0.3347 2.1476 3540TIP3 H267195 2.809 6.693 1.472 -2.0358 1.7920 -1.0925 3541TIP3 OH267196 5.002 5.535 3.851 0.4787 0.5254 -0.3539 3541TIP3 H167197 5.062 5.606 3.829 -0.3476 1.0977 -0.8342 3541TIP3 H267198 4.918 5.579 3.866 -0.3913 -0.4539 -2.0449 3542TIP3 OH267199 5.468 7.908 4.153 0.5403 0.0392 0.4794 3542TIP3 H167200 5.525 7.985 4.161 1.2677 -0.2176 -1.6434 3542TIP3 H267201 5.499 7.849 4.222 1.5488 0.6880 0.6125 3543TIP3 OH267202 0.226 5.651 12.639 0.4078 -0.0117 0.1507 3543TIP3 H167203 0.143 5.608 12.657 0.2594 -0.6893 -1.8267 3543TIP3 H267204 0.202 5.730 12.591 0.8967 -0.3699 -0.7044 3544TIP3 OH267205 1.282 5.044 11.127 0.2993 0.3386 0.1107 3544TIP3 H167206 1.349 4.998 11.076 0.3070 0.1098 0.3237 3544TIP3 H267207 1.256 5.117 11.072 -0.9376 -0.8640 -0.9752 3545TIP3 OH267208 1.314 0.591 3.559 -0.0094 0.3687 0.5840 3545TIP3 H167209 1.352 0.615 3.474 0.8759 -0.3838 0.7418 3545TIP3 H267210 1.260 0.666 3.584 0.5342 1.0270 -0.1689 3546TIP3 OH267211 0.936 7.291 2.715 -0.5864 0.4290 0.0519 3546TIP3 H167212 0.850 7.284 2.675 -0.6670 -1.6410 0.4615 3546TIP3 H267213 0.998 7.283 2.642 -0.7180 1.0120 -0.1308 3547TIP3 OH267214 8.423 10.143 11.523 0.4351 0.2990 -0.1054 3547TIP3 H167215 8.450 10.139 11.614 -0.5417 -0.0427 0.1796 3547TIP3 H267216 8.339 10.097 11.520 -0.4315 1.8145 -0.8331 3548TIP3 OH267217 4.721 8.998 9.359 -0.3333 -0.1350 0.5493 3548TIP3 H167218 4.737 8.964 9.271 0.5303 0.2485 0.5521 3548TIP3 H267219 4.635 8.962 9.383 -1.1350 0.6966 -0.9059 3549TIP3 OH267220 7.163 5.304 1.509 -0.4580 -0.6693 0.3959 3549TIP3 H167221 7.123 5.357 1.440 1.3242 -2.6925 -2.4324 3549TIP3 H267222 7.245 5.348 1.528 0.3092 -1.4822 -0.8478 3550TIP3 OH267223 2.164 2.767 4.565 -0.5368 0.6265 0.4984 3550TIP3 H167224 2.140 2.682 4.528 0.5949 0.6798 -0.4143 3550TIP3 H267225 2.212 2.745 4.645 0.1834 0.3760 0.0074 3551TIP3 OH267226 10.027 2.139 12.160 -0.0538 -0.2770 -0.5442 3551TIP3 H167227 9.937 2.124 12.189 0.3608 -0.7029 0.5863 3551TIP3 H267228 10.040 2.076 12.089 -0.3897 -0.8059 -0.1510 3552TIP3 OH267229 4.166 5.455 12.825 -0.0400 0.5811 0.3924 3552TIP3 H167230 4.143 5.367 12.797 -0.2299 0.0678 2.0361 3552TIP3 H267231 4.135 5.512 12.755 0.5291 -0.6826 -0.9264 3553TIP3 OH267232 7.757 9.615 0.833 -0.7266 0.2057 0.7343 3553TIP3 H167233 7.803 9.640 0.753 -0.3257 -2.1665 0.1455 3553TIP3 H267234 7.681 9.673 0.836 0.1570 1.4787 -0.4376 3554TIP3 OH267235 3.286 0.481 1.275 -0.3562 0.3867 0.6068 3554TIP3 H167236 3.367 0.506 1.231 -1.4251 1.5586 -0.8061 3554TIP3 H267237 3.302 0.497 1.368 2.2374 -2.8391 0.8897 3555TIP3 OH267238 2.747 2.024 9.768 0.3766 -0.4632 -0.3280 3555TIP3 H167239 2.751 2.074 9.850 2.2845 -1.6041 0.3463 3555TIP3 H267240 2.654 2.012 9.751 -0.0632 0.4311 1.2706 3556TIP3 OH267241 2.606 7.079 9.975 0.0352 -0.2023 -0.3622 3556TIP3 H167242 2.653 7.161 9.963 -1.0355 0.6510 0.9477 3556TIP3 H267243 2.673 7.018 10.006 0.7422 0.3178 -0.8276 3557TIP3 OH267244 1.689 11.321 1.152 0.0304 0.2240 -0.2756 3557TIP3 H167245 1.740 11.359 1.080 -0.0643 1.1236 0.1277 3557TIP3 H267246 1.610 11.374 1.155 -0.4258 -0.4559 -0.1560 3558TIP3 OH267247 11.430 0.814 1.669 -0.0051 -0.0442 0.0411 3558TIP3 H167248 11.354 0.869 1.687 0.7821 1.2702 -0.5178 3558TIP3 H267249 11.505 0.872 1.682 0.8508 -0.9691 -0.6419 3559TIP3 OH267250 3.424 9.274 10.349 0.1735 -0.2828 0.0111 3559TIP3 H167251 3.483 9.230 10.288 1.3560 1.1073 0.1142 3559TIP3 H267252 3.481 9.323 10.408 -1.0426 2.3551 -0.8322 3560TIP3 OH267253 10.452 7.292 1.753 -0.8431 0.3557 -1.1005 3560TIP3 H167254 10.451 7.306 1.847 -1.7272 0.7188 -1.1629 3560TIP3 H267255 10.417 7.373 1.715 1.7162 1.2055 -1.8871 3561TIP3 OH267256 6.304 4.142 1.752 1.4584 -0.0829 0.0243 3561TIP3 H167257 6.209 4.130 1.745 1.0453 1.0361 2.6053 3561TIP3 H267258 6.335 4.138 1.662 -1.2682 1.1268 -1.0755 3562TIP3 OH267259 7.336 11.040 9.359 0.0814 -0.1129 -0.2601 3562TIP3 H167260 7.424 11.057 9.327 -0.6584 -0.4843 -2.6886 3562TIP3 H267261 7.342 10.955 9.403 0.2813 -2.0769 -3.7431 3563TIP3 OH267262 3.243 2.687 0.885 -0.3327 1.1655 -0.2328 3563TIP3 H167263 3.314 2.659 0.827 -0.2836 1.8814 -0.5176 3563TIP3 H267264 3.192 2.608 0.899 -0.1333 0.9012 -0.9490 3564TIP3 OH267265 1.691 5.338 0.884 0.2086 -0.1011 -0.1834 3564TIP3 H167266 1.774 5.365 0.923 1.7461 -1.1178 -2.5270 3564TIP3 H267267 1.664 5.261 0.934 1.6948 -0.8760 -0.5353 3565TIP3 OH267268 6.615 9.327 0.155 -0.4085 0.0466 0.1803 3565TIP3 H167269 6.685 9.261 0.153 0.5743 1.0642 -1.0175 3565TIP3 H267270 6.648 9.395 0.214 1.3557 2.2121 -2.9712 3566TIP3 OH267271 2.215 2.073 10.198 0.3083 -0.6471 0.4879 3566TIP3 H167272 2.148 2.097 10.262 -0.5573 -3.0532 0.5814 3566TIP3 H267273 2.185 1.990 10.161 1.7321 -0.2960 -1.6999 3567TIP3 OH267274 10.122 9.520 10.384 -0.6830 -0.7607 0.0890 3567TIP3 H167275 10.195 9.464 10.360 -0.9866 -1.6864 1.2675 3567TIP3 H267276 10.112 9.509 10.479 -2.8264 -1.2463 -0.1456 3568TIP3 OH267277 4.580 4.139 1.656 0.0723 0.6348 -0.3495 3568TIP3 H167278 4.580 4.231 1.631 2.1374 0.4915 -1.0785 3568TIP3 H267279 4.633 4.135 1.736 -0.1956 0.1038 -0.1917 3569TIP3 OH267280 7.086 4.764 2.009 0.5834 0.2700 0.1249 3569TIP3 H167281 7.102 4.819 2.085 -3.2545 1.0269 0.5764 3569TIP3 H267282 7.006 4.716 2.031 -0.8433 0.7158 -3.4642 3570TIP3 OH267283 9.383 4.590 12.900 0.0984 -0.1657 0.3872 3570TIP3 H167284 9.404 4.586 12.806 0.7751 0.3621 0.5005 3570TIP3 H267285 9.436 4.663 12.932 -2.4260 1.6892 0.6000 3571TIP3 OH267286 1.544 10.781 8.482 0.3615 0.8241 -0.0765 3571TIP3 H167287 1.574 10.691 8.473 -2.1302 -0.1020 0.1962 3571TIP3 H267288 1.564 10.822 8.397 -1.5374 -1.0138 -1.5134 3572TIP3 OH267289 3.178 6.992 11.160 0.0045 -0.8012 0.0627 3572TIP3 H167290 3.212 6.985 11.070 1.0456 0.4478 0.3279 3572TIP3 H267291 3.217 6.917 11.206 1.4599 -0.0943 0.0438 3573TIP3 OH267292 7.690 3.027 9.603 -0.2850 0.3698 -0.0472 3573TIP3 H167293 7.737 3.065 9.529 1.2807 2.3107 1.8258 3573TIP3 H267294 7.637 3.099 9.638 -2.7577 -1.1000 -0.5410 3574TIP3 OH267295 3.202 7.218 0.170 -0.0433 0.4109 0.0420 3574TIP3 H167296 3.215 7.296 0.224 -0.2051 0.8522 -0.5376 3574TIP3 H267297 3.112 7.190 0.189 0.0931 0.2293 0.4219 3575TIP3 OH267298 2.126 5.216 5.149 0.4954 0.2435 -0.8597 3575TIP3 H167299 2.075 5.135 5.155 -0.7502 0.9071 -1.9289 3575TIP3 H267300 2.217 5.188 5.160 -0.0920 -0.8685 2.0280 3576TIP3 OH267301 6.861 11.325 10.113 0.3404 0.2865 0.6010 3576TIP3 H167302 6.926 11.256 10.103 1.2690 1.3602 -1.0930 3576TIP3 H267303 6.902 11.403 10.075 -0.9386 1.6243 1.8381 3577TIP3 OH267304 2.372 0.722 9.972 -0.3199 -0.0197 -0.2436 3577TIP3 H167305 2.333 0.771 10.045 -1.6421 -1.1262 -0.1676 3577TIP3 H267306 2.336 0.763 9.894 -0.8441 -0.3858 -0.1986 3578TIP3 OH267307 8.264 3.629 11.219 0.2548 -0.2428 0.4486 3578TIP3 H167308 8.338 3.600 11.272 0.1510 0.4577 0.9822 3578TIP3 H267309 8.237 3.712 11.258 -0.6338 -0.3496 0.0823 3579TIP3 OH267310 6.880 7.058 11.604 0.4298 -0.7215 -0.3138 3579TIP3 H167311 6.957 7.006 11.584 0.2711 -1.4477 0.8559 3579TIP3 H267312 6.808 6.995 11.608 -0.4367 0.0576 -2.2762 3580TIP3 OH267313 0.354 9.437 10.513 0.3861 -0.0005 0.6966 3580TIP3 H167314 0.426 9.469 10.567 0.7882 0.0251 0.1513 3580TIP3 H267315 0.388 9.359 10.469 -0.6512 -1.3438 2.1666 3581TIP3 OH267316 6.537 8.311 8.836 0.4839 0.2423 0.6609 3581TIP3 H167317 6.529 8.294 8.742 0.5084 1.3602 0.4449 3581TIP3 H267318 6.461 8.268 8.875 -0.2493 0.8849 -0.0292 3582TIP3 OH267319 4.988 0.905 3.954 0.1672 0.8205 0.7331 3582TIP3 H167320 5.029 0.824 3.983 -0.0811 0.2160 -0.5638 3582TIP3 H267321 4.910 0.914 4.009 0.1933 0.1871 0.8797 3583TIP3 OH267322 7.125 1.213 10.959 -0.0418 0.1571 -0.1215 3583TIP3 H167323 7.125 1.121 10.982 -0.9290 -0.0510 -0.9009 3583TIP3 H267324 7.067 1.220 10.883 -0.4017 1.4331 0.2402 3584TIP3 OH267325 9.015 8.897 11.365 -0.4068 -0.3645 0.0901 3584TIP3 H167326 9.045 8.896 11.274 0.5737 0.6127 0.3880 3584TIP3 H267327 9.030 8.807 11.396 0.4068 -0.3865 -0.3502 3585TIP3 OH267328 1.152 2.926 9.853 0.0048 -0.6271 -0.1365 3585TIP3 H167329 1.136 2.859 9.921 0.3202 0.0013 0.5626 3585TIP3 H267330 1.107 2.891 9.775 -0.0991 -1.5071 0.3000 3586TIP3 OH267331 1.015 7.913 13.092 0.4953 -0.1964 -0.1290 3586TIP3 H167332 0.960 7.986 13.067 -1.6111 -1.5874 0.2012 3586TIP3 H267333 1.028 7.924 13.187 1.9664 0.8487 -0.4195 3587TIP3 OH267334 9.826 11.476 9.805 0.1399 0.1784 -0.0249 3587TIP3 H167335 9.914 11.469 9.843 0.8138 0.7511 -1.4060 3587TIP3 H267336 9.819 11.568 9.780 -0.3959 -0.1103 -0.9813 3588TIP3 OH267337 3.363 5.032 2.751 -0.1345 -0.1762 0.3712 3588TIP3 H167338 3.352 4.937 2.750 -0.2777 -0.1678 -0.7573 3588TIP3 H267339 3.441 5.047 2.698 -0.3056 0.3472 0.2661 3589TIP3 OH267340 10.231 4.853 9.957 0.4404 0.5523 -0.4770 3589TIP3 H167341 10.168 4.784 9.936 0.1156 0.6627 0.1126 3589TIP3 H267342 10.285 4.817 10.027 0.5466 0.7377 -0.4620 3590TIP3 OH267343 6.026 1.607 10.106 -0.1812 0.2648 0.3239 3590TIP3 H167344 5.980 1.605 10.021 -0.8320 -0.1303 0.6758 3590TIP3 H267345 6.119 1.611 10.083 -0.3990 1.6416 -0.4074 3591TIP3 OH267346 11.253 4.844 9.935 -0.3151 -0.0957 0.3821 3591TIP3 H167347 11.229 4.822 10.025 1.3920 2.8436 1.7240 3591TIP3 H267348 11.200 4.921 9.915 1.3345 0.9886 0.0026 3592TIP3 OH267349 3.820 2.592 12.404 -0.7306 -0.2350 -0.0339 3592TIP3 H167350 3.908 2.613 12.372 -1.0511 1.8301 0.3474 3592TIP3 H267351 3.835 2.558 12.492 -0.3251 0.2145 0.0733 3593TIP3 OH267352 0.575 10.972 4.040 -0.1402 -0.1792 -0.4126 3593TIP3 H167353 0.499 11.030 4.041 -0.3662 -0.4434 1.1660 3593TIP3 H267354 0.600 10.966 3.948 -2.4275 -0.6158 -1.0576 3594TIP3 OH267355 9.489 8.735 4.484 -0.3971 0.1894 0.3963 3594TIP3 H167356 9.405 8.761 4.522 0.6836 -0.5322 3.5453 3594TIP3 H267357 9.539 8.816 4.480 -0.8057 0.4162 -0.3891 3595TIP3 OH267358 7.492 3.069 8.870 -0.8185 0.2124 -0.0966 3595TIP3 H167359 7.405 3.100 8.895 -0.9971 1.1887 -1.7293 3595TIP3 H267360 7.495 3.080 8.775 0.7588 -0.6821 -0.1908 3596TIP3 OH267361 6.686 3.026 9.059 0.3114 -0.2727 0.1016 3596TIP3 H167362 6.744 3.027 8.984 0.4038 0.9441 0.1772 3596TIP3 H267363 6.744 3.009 9.134 1.0492 3.2334 0.4975 3597TIP3 OH267364 1.197 5.575 10.817 0.2162 -0.0676 0.9490 3597TIP3 H167365 1.243 5.642 10.766 0.9490 -0.7890 0.6336 3597TIP3 H267366 1.247 5.569 10.899 -1.1003 1.2680 1.9291 3598TIP3 OH267367 10.943 5.153 10.706 0.8962 0.0082 -0.1458 3598TIP3 H167368 10.946 5.239 10.664 3.7454 0.6056 1.1024 3598TIP3 H267369 10.885 5.165 10.781 0.0183 0.3731 -0.8602 3599TIP3 OH267370 9.244 0.666 2.946 -0.0459 -0.1778 0.0113 3599TIP3 H167371 9.225 0.585 2.995 0.3075 -0.2861 -0.0261 3599TIP3 H267372 9.271 0.728 3.013 -1.9634 0.4537 0.2644 3600TIP3 OH267373 5.412 11.428 3.377 -0.4495 0.1804 0.3345 3600TIP3 H167374 5.395 11.407 3.285 -1.7734 0.1958 0.5529 3600TIP3 H267375 5.424 11.343 3.419 3.9029 0.1971 -0.4241 3601TIP3 OH267376 0.453 8.124 0.889 -0.2180 0.5150 -0.4905 3601TIP3 H167377 0.503 8.051 0.853 -0.1867 0.2923 0.0002 3601TIP3 H267378 0.392 8.083 0.951 0.1615 0.9536 0.1794 3602TIP3 OH267379 5.806 4.044 11.080 -0.0240 0.9526 0.2302 3602TIP3 H167380 5.891 4.003 11.092 -0.4832 -0.5505 -1.2634 3602TIP3 H267381 5.743 3.972 11.084 -1.0356 1.7529 -0.6052 3603TIP3 OH267382 7.053 4.685 3.734 -0.2019 0.1766 0.0376 3603TIP3 H167383 7.108 4.647 3.802 -0.1310 2.0329 1.1054 3603TIP3 H267384 6.995 4.614 3.707 0.4456 -0.8904 1.3174 3604TIP3 OH267385 11.021 6.859 8.206 0.3914 0.0726 0.1556 3604TIP3 H167386 10.931 6.870 8.239 0.7791 -0.0141 1.3018 3604TIP3 H267387 11.011 6.807 8.127 -0.6106 0.4123 0.0421 3605TIP3 OH267388 11.192 10.855 9.819 0.6874 -0.0510 0.3188 3605TIP3 H167389 11.099 10.854 9.796 0.7462 2.6091 -0.2893 3605TIP3 H267390 11.220 10.764 9.808 -1.5756 -0.7059 -0.5848 3606TIP3 OH267391 7.317 11.774 8.772 0.3833 0.0382 0.1901 3606TIP3 H167392 7.241 11.716 8.769 1.5368 -1.5887 0.7328 3606TIP3 H267393 7.372 11.745 8.699 0.9648 0.4622 0.4554 3607TIP3 OH267394 6.725 3.122 2.336 0.5179 0.3434 -0.1819 3607TIP3 H167395 6.724 3.149 2.428 0.4766 0.3805 -0.1937 3607TIP3 H267396 6.717 3.203 2.286 1.6095 0.4356 -0.2371 3608TIP3 OH267397 10.913 9.645 10.136 -0.0780 0.2777 -0.1712 3608TIP3 H167398 10.839 9.637 10.076 -0.8510 0.9473 0.6647 3608TIP3 H267399 10.962 9.721 10.105 1.9474 -1.8153 -2.4617 3609TIP3 OH267400 8.665 2.446 1.659 0.4689 0.1297 -0.2179 3609TIP3 H167401 8.608 2.381 1.617 0.0607 -0.4234 1.1554 3609TIP3 H267402 8.670 2.517 1.595 0.7690 -1.1434 -1.6838 3610TIP3 OH267403 5.937 4.072 1.489 -0.5856 -0.1839 0.0040 3610TIP3 H167404 5.991 4.131 1.542 -0.3136 -0.2318 -0.2168 3610TIP3 H267405 5.957 3.985 1.521 0.2525 -0.2928 -0.7556 3611TIP3 OH267406 6.162 2.597 11.955 0.3375 0.0252 -0.3213 3611TIP3 H167407 6.175 2.641 11.871 1.8310 0.6210 0.1944 3611TIP3 H267408 6.157 2.668 12.019 -0.8393 -0.4227 0.1002 3612TIP3 OH267409 10.450 10.803 2.836 0.0348 -0.0794 -0.2987 3612TIP3 H167410 10.447 10.740 2.764 -3.8766 -2.1334 1.3485 3612TIP3 H267411 10.385 10.869 2.812 0.9612 0.9495 -0.0296 3613TIP3 OH267412 11.582 1.026 13.199 0.1639 -0.2315 0.2376 3613TIP3 H167413 11.579 1.044 13.105 -0.7138 0.3651 0.3646 3613TIP3 H267414 11.630 1.099 13.237 0.9737 -0.7375 0.2024 3614TIP3 OH267415 10.256 2.819 9.308 -0.0655 -0.0525 -0.0098 3614TIP3 H167416 10.266 2.760 9.233 -1.9101 0.7491 -0.9765 3614TIP3 H267417 10.173 2.793 9.348 0.1804 0.4828 0.8801 3615TIP3 OH267418 11.595 6.109 0.996 -0.1044 -0.3494 -0.5300 3615TIP3 H167419 11.612 6.015 1.001 1.5472 -0.0268 0.7178 3615TIP3 H267420 11.610 6.141 1.085 -0.2678 1.1563 -1.0198 3616TIP3 OH267421 3.493 11.675 3.327 -0.2887 0.1653 -0.2264 3616TIP3 H167422 3.538 11.728 3.261 -0.6092 0.0416 -0.5496 3616TIP3 H267423 3.544 11.594 3.331 0.1603 0.4665 0.2163 3617TIP3 OH267424 5.200 6.800 11.962 -0.4656 0.7175 0.2529 3617TIP3 H167425 5.126 6.829 12.015 -0.7107 -0.5855 0.6484 3617TIP3 H267426 5.160 6.755 11.887 -0.0765 0.1850 0.3618 3618TIP3 OH267427 11.013 0.359 0.507 0.0134 0.3423 0.2686 3618TIP3 H167428 11.104 0.331 0.516 0.1624 0.8097 0.2594 3618TIP3 H267429 11.008 0.440 0.559 -0.5639 -0.0413 0.8166 3619TIP3 OH267430 6.032 0.054 1.996 0.0817 -0.0953 -0.2003 3619TIP3 H167431 6.031 0.050 1.901 0.4541 -0.6709 -0.1836 3619TIP3 H267432 6.122 0.031 2.020 0.2288 0.9018 0.2557 3620TIP3 OH267433 6.570 5.745 9.827 -0.5395 -0.1164 -0.1674 3620TIP3 H167434 6.642 5.788 9.780 0.4440 -1.8395 -0.2987 3620TIP3 H267435 6.504 5.728 9.759 0.1420 -1.0381 -0.6167 3621TIP3 OH267436 0.271 4.276 2.742 0.0432 0.3744 0.5777 3621TIP3 H167437 0.322 4.213 2.793 0.5897 -1.1053 -1.6485 3621TIP3 H267438 0.335 4.338 2.708 -0.1466 0.5949 0.6146 3622TIP3 OH267439 3.652 5.080 10.891 0.1318 -0.3496 -0.4908 3622TIP3 H167440 3.591 5.090 10.965 1.0791 -0.1508 0.2719 3622TIP3 H267441 3.673 4.987 10.890 0.4868 -0.2704 -0.2219 3623TIP3 OH267442 7.985 1.042 10.390 -0.0584 0.1763 -0.2947 3623TIP3 H167443 8.034 1.113 10.348 -2.4636 2.2333 0.0770 3623TIP3 H267444 7.915 1.087 10.438 -0.8216 -2.4096 1.2238 3624TIP3 OH267445 2.579 11.659 10.959 0.0558 0.2512 -0.3324 3624TIP3 H167446 2.562 11.628 10.870 -0.3944 0.3963 -0.2986 3624TIP3 H267447 2.578 11.579 11.012 -0.7218 0.2720 -0.3038 3625TIP3 OH267448 3.915 3.347 4.498 0.1359 -0.5908 -0.4187 3625TIP3 H167449 3.937 3.355 4.405 -1.6882 2.0470 -0.7397 3625TIP3 H267450 3.999 3.348 4.543 0.9873 1.1567 -1.9246 3626TIP3 OH267451 5.275 11.642 2.924 -0.0393 0.3287 -0.0026 3626TIP3 H167452 5.204 11.680 2.872 0.5362 -1.0388 -1.8655 3626TIP3 H267453 5.347 11.704 2.916 -0.4526 0.8970 0.5197 3627TIP3 OH267454 1.764 11.426 9.172 0.3874 0.3608 -0.3610 3627TIP3 H167455 1.706 11.502 9.167 -0.8406 -0.6070 -1.7005 3627TIP3 H267456 1.844 11.459 9.214 -0.9545 1.8428 1.1796 3628TIP3 OH267457 0.896 8.157 11.084 0.1067 -0.0093 0.0433 3628TIP3 H167458 0.871 8.076 11.129 2.7347 -1.9556 -1.6992 3628TIP3 H267459 0.954 8.202 11.145 -1.4771 0.7594 1.0787 3629TIP3 OH267460 2.178 11.598 3.626 0.0684 -0.1043 -0.8623 3629TIP3 H167461 2.102 11.629 3.675 0.1581 -0.2637 -0.6211 3629TIP3 H267462 2.200 11.670 3.567 0.1524 0.2065 -0.4480 3630TIP3 OH267463 8.109 4.496 10.473 0.2134 -0.0053 -0.0431 3630TIP3 H167464 8.189 4.474 10.522 0.2510 0.5052 0.1329 3630TIP3 H267465 8.039 4.450 10.519 0.1978 0.7504 0.7177 3631TIP3 OH267466 4.614 7.829 11.043 0.2003 0.3367 -0.5112 3631TIP3 H167467 4.566 7.747 11.031 2.2586 -1.0341 0.1014 3631TIP3 H267468 4.568 7.872 11.116 0.6055 -1.5667 0.9691 3632TIP3 OH267469 6.523 10.352 9.241 -0.2523 0.4323 0.3132 3632TIP3 H167470 6.455 10.286 9.229 0.2703 -0.0891 0.1728 3632TIP3 H267471 6.591 10.307 9.291 -0.7103 1.4304 1.8921 3633TIP3 OH267472 7.076 8.158 0.989 -0.0110 0.2109 0.2619 3633TIP3 H167473 6.981 8.151 0.979 0.2528 -2.5571 -1.2127 3633TIP3 H267474 7.090 8.247 1.021 -3.1591 0.3482 1.6036 3634TIP3 OH267475 8.419 8.792 1.931 0.4268 0.7298 0.4417 3634TIP3 H167476 8.400 8.830 1.845 1.9287 1.3940 0.3648 3634TIP3 H267477 8.461 8.862 1.980 -1.3860 0.6952 2.1521 3635TIP3 OH267478 4.077 6.137 2.835 0.0710 0.1348 0.1572 3635TIP3 H167479 4.168 6.107 2.838 0.2345 0.6568 0.4511 3635TIP3 H267480 4.067 6.175 2.748 0.2723 0.4889 0.2843 3636TIP3 OH267481 0.087 3.968 2.227 0.4368 -0.2366 0.0939 3636TIP3 H167482 0.131 3.965 2.142 1.4632 0.8892 0.5602 3636TIP3 H267483 0.045 4.055 2.228 -0.5342 -0.6926 0.2857 3637TIP3 OH267484 2.464 6.633 12.858 0.6355 -0.0788 -0.3273 3637TIP3 H167485 2.509 6.718 12.860 1.1298 -0.2844 -1.6202 3637TIP3 H267486 2.387 6.646 12.913 1.0357 1.0060 0.0212 3638TIP3 OH267487 8.916 3.363 3.115 0.9457 0.4140 0.6541 3638TIP3 H167488 8.919 3.456 3.140 1.1714 0.2627 1.2027 3638TIP3 H267489 8.887 3.364 3.024 1.0897 1.0326 0.6097 3639TIP3 OH267490 3.435 4.748 0.142 -0.3558 -0.4092 -0.3192 3639TIP3 H167491 3.502 4.680 0.145 -1.2887 -1.3680 -0.4861 3639TIP3 H267492 3.459 4.809 0.211 1.9548 0.5226 -1.8014 3640TIP3 OH267493 4.557 7.198 9.454 0.2594 -0.2160 -0.2890 3640TIP3 H167494 4.647 7.232 9.456 0.4344 -0.5930 2.7536 3640TIP3 H267495 4.509 7.255 9.514 -1.6766 0.1483 -2.0866 3641TIP3 OH267496 10.429 3.668 10.973 -0.1971 -0.1733 -0.3373 3641TIP3 H167497 10.393 3.606 11.035 0.7635 -0.6211 -0.2012 3641TIP3 H267498 10.416 3.754 11.013 -1.5690 -0.2719 -0.5460 3642TIP3 OH267499 3.322 8.584 2.956 0.1397 0.0334 0.3147 3642TIP3 H167500 3.289 8.655 3.011 -1.5014 -0.2307 -0.2432 3642TIP3 H267501 3.265 8.510 2.977 1.8589 -1.1498 0.9196 3643TIP3 OH267502 6.883 2.530 9.154 0.3126 0.1214 0.0296 3643TIP3 H167503 6.959 2.518 9.212 -0.6917 2.7133 2.0890 3643TIP3 H267504 6.808 2.505 9.209 -0.5227 0.0737 -1.1049 3644TIP3 OH267505 7.758 10.910 0.720 0.2172 0.0291 0.2573 3644TIP3 H167506 7.841 10.870 0.747 0.8172 1.8636 1.3265 3644TIP3 H267507 7.758 10.903 0.624 1.6723 0.1172 0.2279 3645TIP3 OH267508 1.813 11.505 1.718 -0.1036 0.0389 -0.2786 3645TIP3 H167509 1.804 11.475 1.808 -0.9818 -2.3158 -1.0751 3645TIP3 H267510 1.872 11.581 1.724 1.5729 -1.3022 2.0228 3646TIP3 OH267511 4.082 2.286 1.138 -0.1394 0.9587 -0.2533 3646TIP3 H167512 4.080 2.347 1.064 0.2737 2.2750 0.7850 3646TIP3 H267513 4.138 2.328 1.203 -0.8650 0.0695 1.0077 3647TIP3 OH267514 6.008 4.688 9.538 0.6971 -0.4568 0.1287 3647TIP3 H167515 5.992 4.595 9.554 -0.8178 -0.7426 -2.4982 3647TIP3 H267516 6.080 4.690 9.476 -0.8759 -0.1235 -1.8174 3648TIP3 OH267517 0.589 3.137 3.834 0.1134 -0.0502 0.2204 3648TIP3 H167518 0.665 3.170 3.883 0.1622 -0.9176 0.7368 3648TIP3 H267519 0.541 3.084 3.897 0.2864 -1.3680 -0.7288 3649TIP3 OH267520 0.198 2.612 9.376 -0.4434 0.1919 0.4356 3649TIP3 H167521 0.104 2.606 9.393 -0.4787 0.5161 0.3651 3649TIP3 H267522 0.237 2.631 9.461 -0.7482 3.1818 0.0402 3650TIP3 OH267523 1.846 3.818 12.169 -0.4366 -0.2008 0.0535 3650TIP3 H167524 1.881 3.816 12.080 -3.1197 -0.4710 -1.0802 3650TIP3 H267525 1.855 3.727 12.200 1.0176 0.0096 0.3367 3651TIP3 OH267526 6.968 5.789 2.101 -0.3500 0.8696 0.0346 3651TIP3 H167527 6.909 5.714 2.090 0.7522 -0.1040 0.5924 3651TIP3 H267528 6.969 5.805 2.195 0.7235 0.4895 0.1008 3652TIP3 OH267529 4.055 1.542 0.621 -0.2083 0.0496 -0.0997 3652TIP3 H167530 4.119 1.612 0.606 -1.0525 1.0454 0.7702 3652TIP3 H267531 4.085 1.470 0.566 1.5104 0.5772 0.0704 3653TIP3 OH267532 11.207 6.690 1.087 0.0730 0.2363 0.2997 3653TIP3 H167533 11.149 6.761 1.114 0.6094 1.8821 -2.5300 3653TIP3 H267534 11.292 6.713 1.124 -0.5869 -1.3934 3.1584 3654TIP3 OH267535 3.578 2.705 11.531 0.0457 -0.5130 0.4908 3654TIP3 H167536 3.488 2.724 11.559 0.1149 -0.6774 0.8240 3654TIP3 H267537 3.630 2.712 11.610 0.8429 2.6262 -0.1710 3655TIP3 OH267538 10.841 8.110 2.123 -0.4706 0.0725 0.2438 3655TIP3 H167539 10.810 8.080 2.208 -1.1701 -0.5949 -0.2307 3655TIP3 H267540 10.762 8.115 2.069 0.2481 -2.0499 -1.1221 3656TIP3 OH267541 8.506 2.676 12.555 -0.1465 0.4330 -0.3702 3656TIP3 H167542 8.477 2.633 12.636 -2.2247 -0.6338 -1.5850 3656TIP3 H267543 8.491 2.769 12.570 1.4256 0.4838 1.1666 3657TIP3 OH267544 6.059 8.799 9.635 -0.1220 0.6629 -0.0833 3657TIP3 H167545 6.046 8.716 9.588 1.0461 0.7349 -0.5835 3657TIP3 H267546 6.030 8.781 9.724 -0.1126 -0.2112 -0.2473 3658TIP3 OH267547 7.783 1.694 1.299 -0.3188 -0.2182 0.1305 3658TIP3 H167548 7.780 1.785 1.328 -1.3227 -0.2647 0.2393 3658TIP3 H267549 7.836 1.649 1.365 -1.4759 -0.0699 1.2217 3659TIP3 OH267550 0.037 0.523 1.082 0.2908 -0.1434 0.2764 3659TIP3 H167551 -0.011 0.568 1.151 -0.0516 0.4553 -0.3472 3659TIP3 H267552 0.111 0.581 1.061 0.8650 -0.7049 0.7024 3660TIP3 OH267553 10.988 6.596 10.113 -0.0606 0.1716 0.0424 3660TIP3 H167554 11.035 6.523 10.153 -0.4263 -1.2037 -1.8898 3660TIP3 H267555 10.937 6.555 10.043 0.5482 2.4384 -1.8118 3661TIP3 OH267556 9.492 0.825 12.518 -0.3534 -0.1046 -0.3100 3661TIP3 H167557 9.521 0.752 12.573 0.0155 -0.0144 -0.3778 3661TIP3 H267558 9.416 0.860 12.562 1.3170 1.5024 1.4673 3662TIP3 OH267559 1.206 5.734 12.946 -0.0982 -0.0804 0.0545 3662TIP3 H167560 1.277 5.782 12.903 0.2558 -1.1271 -0.5660 3662TIP3 H267561 1.139 5.800 12.963 1.0100 0.9307 0.6427 3663TIP3 OH267562 3.391 9.086 9.833 -0.1529 -0.2554 -0.4819 3663TIP3 H167563 3.317 9.047 9.788 -0.5854 1.0004 -0.9031 3663TIP3 H267564 3.465 9.075 9.772 -0.5195 0.5513 -1.0992 3664TIP3 OH267565 3.644 8.945 3.725 -0.3683 -0.5562 0.1174 3664TIP3 H167566 3.726 8.894 3.724 -0.1233 -0.2106 1.2778 3664TIP3 H267567 3.648 8.998 3.645 0.4975 -0.6173 0.1079 3665TIP3 OH267568 0.932 11.748 11.983 -0.5164 0.3245 0.6351 3665TIP3 H167569 0.964 11.687 11.916 -0.2252 1.4191 -0.2528 3665TIP3 H267570 0.838 11.731 11.988 -0.4505 -0.1445 0.3332 3666TIP3 OH267571 3.601 1.236 10.664 0.5996 0.3522 0.0192 3666TIP3 H167572 3.521 1.288 10.673 1.2274 1.6162 -1.3359 3666TIP3 H267573 3.597 1.172 10.736 -1.1187 1.0451 0.5704 3667TIP3 OH267574 2.394 1.659 13.086 -0.3457 -0.4428 -0.0514 3667TIP3 H167575 2.485 1.629 13.086 -0.6164 -1.3246 0.9904 3667TIP3 H267576 2.390 1.724 13.016 1.2937 0.2759 0.4832 3668TIP3 OH267577 0.696 9.358 12.589 0.1885 0.5147 0.1253 3668TIP3 H167578 0.643 9.279 12.599 -3.1669 2.2266 -2.1691 3668TIP3 H267579 0.655 9.422 12.646 1.6066 1.2005 0.4254 3669TIP3 OH267580 3.597 3.268 11.890 -0.2270 -0.3227 0.8401 3669TIP3 H167581 3.573 3.361 11.880 0.4722 -0.0474 1.6593 3669TIP3 H267582 3.615 3.258 11.983 0.2301 -1.1582 0.6655 3670TIP3 OH267583 7.461 2.713 11.476 0.0621 0.1799 -0.9310 3670TIP3 H167584 7.482 2.624 11.449 0.3458 -0.1195 0.2345 3670TIP3 H267585 7.366 2.717 11.475 -0.1564 -1.3047 2.4443 3671TIP3 OH267586 1.252 8.922 9.629 0.0349 0.3285 -0.4968 3671TIP3 H167587 1.336 8.877 9.615 0.2999 0.5208 0.3851 3671TIP3 H267588 1.194 8.885 9.563 0.8023 0.1690 -1.1110 3672TIP3 OH267589 10.357 1.583 11.926 -0.5656 0.3759 0.5838 3672TIP3 H167590 10.380 1.584 11.833 1.7286 1.2084 1.0890 3672TIP3 H267591 10.431 1.539 11.968 -0.4626 2.0295 2.2338 3673TIP3 OH267592 2.524 4.243 9.062 -0.2443 -0.0263 0.1894 3673TIP3 H167593 2.591 4.175 9.057 0.0672 0.2046 1.0705 3673TIP3 H267594 2.452 4.210 9.007 0.6626 -0.1717 -0.9414 3674TIP3 OH267595 1.050 1.327 8.695 0.2826 -0.2256 -0.1032 3674TIP3 H167596 1.061 1.259 8.628 0.5280 0.7488 -1.0949 3674TIP3 H267597 0.959 1.356 8.685 0.4152 0.1521 -0.2698 3675TIP3 OH267598 4.872 9.232 9.666 -0.6297 0.4916 0.0264 3675TIP3 H167599 4.896 9.304 9.608 2.0127 1.9893 2.7017 3675TIP3 H267600 4.944 9.169 9.658 -1.3297 -0.3343 0.0748 3676TIP3 OH267601 0.448 7.275 2.877 0.5679 0.2910 0.1248 3676TIP3 H167602 0.540 7.248 2.881 0.0393 -1.8535 -0.8265 3676TIP3 H267603 0.411 7.221 2.807 -0.8896 2.8244 -1.1618 3677TIP3 OH267604 2.343 3.099 10.604 -0.2215 0.0545 -0.0812 3677TIP3 H167605 2.436 3.081 10.616 0.2283 2.3149 0.2696 3677TIP3 H267606 2.307 3.098 10.692 -0.3897 -0.0527 -0.1498 3678TIP3 OH267607 5.261 9.221 11.636 0.0957 -0.2463 0.3729 3678TIP3 H167608 5.180 9.272 11.635 -0.1705 -0.5657 2.1870 3678TIP3 H267609 5.331 9.287 11.639 -0.0899 0.0234 -0.7438 3679TIP3 OH267610 2.364 7.785 2.875 0.6353 0.5770 0.0224 3679TIP3 H167611 2.381 7.691 2.871 0.5068 0.5888 -1.8523 3679TIP3 H267612 2.441 7.822 2.919 0.1494 -0.4923 1.8451 3680TIP3 OH267613 9.458 4.332 12.142 0.2805 0.5710 0.0934 3680TIP3 H167614 9.538 4.301 12.101 -0.1062 1.2704 -1.2362 3680TIP3 H267615 9.407 4.253 12.159 0.6238 0.2426 -0.4015 3681TIP3 OH267616 10.294 6.601 11.348 -0.9183 0.9533 0.0292 3681TIP3 H167617 10.297 6.507 11.367 -2.1243 0.5441 -1.5631 3681TIP3 H267618 10.349 6.641 11.415 1.5168 -1.0898 -0.6152 3682TIP3 OH267619 7.724 8.677 2.316 -0.5314 -0.4198 0.3464 3682TIP3 H167620 7.673 8.718 2.246 0.5939 0.7336 0.1574 3682TIP3 H267621 7.732 8.745 2.383 -1.0029 -1.2839 1.2887 3683TIP3 OH267622 0.420 8.015 8.567 -0.3962 0.0222 -0.2206 3683TIP3 H167623 0.440 8.001 8.475 0.8344 -0.4215 0.0878 3683TIP3 H267624 0.327 8.036 8.569 -0.1620 1.3706 -1.6884 3684TIP3 OH267625 2.012 7.347 11.833 0.2630 0.0038 0.6829 3684TIP3 H167626 2.079 7.391 11.885 -0.4961 -0.3828 2.0316 3684TIP3 H267627 2.030 7.376 11.743 1.8510 0.3802 1.0747 3685TIP3 OH267628 9.973 10.947 3.257 -0.1201 -0.1151 -0.2240 3685TIP3 H167629 9.960 10.989 3.172 0.5100 0.0181 -0.2601 3685TIP3 H267630 9.903 10.881 3.262 -0.0407 -0.2620 -0.9351 3686TIP3 OH267631 8.574 5.243 12.953 -0.1791 0.1709 -0.4831 3686TIP3 H167632 8.637 5.230 12.882 -0.2977 -0.6012 -0.4531 3686TIP3 H267633 8.494 5.201 12.923 -0.2359 -0.1459 0.0953 3687TIP3 OH267634 6.513 1.712 11.437 -0.6488 -0.1516 0.0690 3687TIP3 H167635 6.579 1.749 11.379 -1.2947 -1.0242 -1.2879 3687TIP3 H267636 6.562 1.652 11.494 -0.2214 -0.6514 -0.7960 3688TIP3 OH267637 6.934 5.862 9.132 0.9784 -0.2278 -0.1913 3688TIP3 H167638 6.985 5.859 9.052 1.0923 0.5566 -0.1513 3688TIP3 H267639 6.975 5.930 9.185 1.3976 -1.2616 0.8780 3689TIP3 OH267640 1.383 2.608 2.508 -0.0808 -0.4135 -0.3385 3689TIP3 H167641 1.427 2.530 2.473 1.1435 -1.1237 2.5282 3689TIP3 H267642 1.290 2.584 2.509 0.1124 -1.2298 -0.8800 3690TIP3 OH267643 1.620 0.252 3.277 0.0239 0.1225 -0.1586 3690TIP3 H167644 1.669 0.292 3.349 0.1053 0.6022 -0.4790 3690TIP3 H267645 1.530 0.284 3.289 -0.0867 -0.2525 0.0564 3691TIP3 OH267646 5.089 1.866 3.405 -0.5867 -0.1198 0.0466 3691TIP3 H167647 5.073 1.828 3.319 0.5384 -2.9199 0.9782 3691TIP3 H267648 5.178 1.901 3.400 -1.1604 1.3861 -0.4046 3692TIP3 OH267649 7.275 4.480 13.136 -0.0841 -0.5365 0.5660 3692TIP3 H167650 7.278 4.563 13.184 3.2069 -0.1526 -0.0666 3692TIP3 H267651 7.241 4.417 13.199 0.2542 0.7246 2.0660 3693TIP3 OH267652 10.797 10.240 11.709 -0.4949 0.3203 -0.4771 3693TIP3 H167653 10.743 10.297 11.654 -0.4608 0.5625 -0.2591 3693TIP3 H267654 10.765 10.152 11.691 0.3260 0.2582 -1.8271 3694TIP3 OH267655 1.153 8.291 11.968 -0.2178 0.5532 0.1049 3694TIP3 H167656 1.151 8.210 11.917 0.6036 0.1298 0.7166 3694TIP3 H267657 1.242 8.295 12.003 -0.6553 1.0313 1.1905 3695TIP3 OH267658 3.955 8.642 4.748 -0.3054 -0.2901 0.0332 3695TIP3 H167659 3.957 8.546 4.740 0.4654 -0.1989 -1.3267 3695TIP3 H267660 4.022 8.662 4.813 -0.9174 -0.6977 0.8009 3696TIP3 OH267661 5.534 4.146 10.898 0.1692 -0.1308 -0.3328 3696TIP3 H167662 5.612 4.114 10.852 0.4571 -1.7172 1.1588 3696TIP3 H267663 5.532 4.095 10.979 -1.4990 1.0807 0.4278 3697TIP3 OH267664 2.253 11.085 11.243 -0.4567 -0.2195 -0.1746 3697TIP3 H167665 2.248 11.064 11.336 0.3146 -1.3310 -0.3708 3697TIP3 H267666 2.170 11.055 11.207 -0.4800 -0.4067 0.0341 3698TIP3 OH267667 8.996 6.963 0.749 -0.6269 -0.1976 -0.3761 3698TIP3 H167668 9.015 6.913 0.670 -1.4636 -3.0420 1.0727 3698TIP3 H267669 9.082 6.993 0.779 -0.1910 0.0463 -1.7914 3699TIP3 OH267670 6.098 7.652 1.962 0.2622 0.1097 0.5160 3699TIP3 H167671 6.037 7.658 2.036 -0.7428 -1.3715 -0.1240 3699TIP3 H267672 6.135 7.739 1.954 0.1721 0.3832 2.5704 3700TIP3 OH267673 3.676 7.711 12.412 -0.6369 -0.0995 0.0611 3700TIP3 H167674 3.656 7.618 12.400 -0.4991 -0.0515 -0.5633 3700TIP3 H267675 3.598 7.747 12.453 -0.7680 -0.4536 0.1289 3701TIP3 OH267676 1.432 1.751 1.050 -0.2592 0.0636 0.3045 3701TIP3 H167677 1.479 1.668 1.051 -0.7300 -0.2029 0.7072 3701TIP3 H267678 1.467 1.800 1.124 0.0101 0.2203 0.0742 3702TIP3 OH267679 0.232 2.467 0.892 -0.3101 -0.0083 0.1138 3702TIP3 H167680 0.275 2.466 0.806 0.0632 1.0963 0.2746 3702TIP3 H267681 0.141 2.489 0.872 -0.2458 0.1526 -0.0038 3703TIP3 OH267682 5.559 5.242 2.196 0.2062 0.2091 -0.4699 3703TIP3 H167683 5.470 5.252 2.228 0.0946 -1.5386 -0.1199 3703TIP3 H267684 5.563 5.293 2.115 -0.8498 0.9863 -0.0403 3704TIP3 OH267685 9.600 2.771 3.322 -0.0753 0.0181 -0.0128 3704TIP3 H167686 9.611 2.843 3.260 -0.9182 0.3851 0.2546 3704TIP3 H267687 9.687 2.730 3.326 0.7442 1.7390 0.7284 3705TIP3 OH267688 4.976 10.180 5.157 -0.2458 0.0330 -0.2918 3705TIP3 H167689 4.952 10.205 5.068 0.2849 -0.2042 -0.5093 3705TIP3 H267690 4.893 10.153 5.197 -1.0965 3.2792 0.3913 3706TIP3 OH267691 2.093 0.972 0.634 -0.1632 0.3198 0.0529 3706TIP3 H167692 2.053 0.910 0.695 -1.4945 3.0167 2.1266 3706TIP3 H267693 2.042 0.963 0.553 0.1409 -1.7063 0.0443 3707TIP3 OH267694 3.517 3.169 3.156 0.0934 0.0649 -0.0725 3707TIP3 H167695 3.447 3.107 3.131 -1.0289 0.5910 1.5994 3707TIP3 H267696 3.580 3.115 3.204 -0.3487 0.0055 0.4525 3708TIP3 OH267697 5.843 9.231 0.192 -0.2072 0.1553 -0.0886 3708TIP3 H167698 5.906 9.198 0.127 -0.1516 0.8967 -0.4163 3708TIP3 H267699 5.894 9.293 0.245 -0.1380 -0.7570 0.9516 3709TIP3 OH267700 10.899 1.096 2.413 -0.2635 0.3557 -0.9628 3709TIP3 H167701 10.888 1.109 2.507 -0.2052 -0.1355 -0.8872 3709TIP3 H267702 10.875 1.004 2.398 0.1320 0.3156 -1.3657 3710TIP3 OH267703 8.493 7.783 4.184 -0.5722 -0.0196 -0.5429 3710TIP3 H167704 8.452 7.814 4.265 -1.8561 0.6267 -1.4062 3710TIP3 H267705 8.584 7.765 4.208 -0.9712 -0.0141 1.0777 3711TIP3 OH267706 1.180 11.055 9.938 -0.1734 0.0537 -0.4752 3711TIP3 H167707 1.139 11.001 9.871 -0.9596 -0.8237 0.6869 3711TIP3 H267708 1.149 11.144 9.919 -1.7484 -0.4258 -0.2923 3712TIP3 OH267709 8.417 8.613 2.912 -0.5812 -0.4769 0.0616 3712TIP3 H167710 8.456 8.661 2.985 -2.7313 1.9747 -0.2352 3712TIP3 H267711 8.373 8.538 2.953 -0.3732 -0.0531 1.0876 3713TIP3 OH267712 0.682 2.957 1.477 -0.4910 -0.1267 0.0321 3713TIP3 H167713 0.759 3.014 1.470 -0.0520 -0.6602 0.3964 3713TIP3 H267714 0.695 2.910 1.560 -0.5325 -1.1850 -0.5455 3714TIP3 OH267715 8.205 1.765 9.216 0.0962 0.0960 -0.1521 3714TIP3 H167716 8.218 1.834 9.281 -0.6551 0.2866 -0.1972 3714TIP3 H267717 8.169 1.810 9.140 1.3366 -0.0624 -0.8534 3715TIP3 OH267718 11.694 2.295 9.554 0.7537 -0.7009 0.0620 3715TIP3 H167719 11.784 2.322 9.571 0.3932 -0.5826 1.9515 3715TIP3 H267720 11.702 2.218 9.498 1.9977 -0.4700 -0.0988 3716TIP3 OH267721 2.627 0.460 8.871 0.0758 -0.4330 0.1285 3716TIP3 H167722 2.557 0.397 8.887 -1.1352 0.1898 -2.1735 3716TIP3 H267723 2.669 0.429 8.791 1.0246 0.3818 0.3014 3717TIP3 OH267724 0.625 0.432 11.887 -1.1918 0.2818 -0.2367 3717TIP3 H167725 0.705 0.400 11.845 -1.8471 -2.3744 0.3677 3717TIP3 H267726 0.653 0.507 11.938 1.1302 -1.1268 0.6749 3718TIP3 OH267727 5.733 7.186 0.299 0.1959 -0.4028 0.2891 3718TIP3 H167728 5.716 7.126 0.372 0.5673 -1.2003 -0.2640 3718TIP3 H267729 5.826 7.208 0.307 -0.0830 0.6247 0.8634 3719TIP3 OH267730 0.561 6.856 11.775 -0.2151 0.0044 0.0221 3719TIP3 H167731 0.653 6.831 11.785 -0.9184 -2.7392 0.5766 3719TIP3 H267732 0.533 6.812 11.695 -0.8861 1.4820 -0.5898 3720TIP3 OH267733 3.299 6.104 11.425 0.1944 -0.0505 0.3709 3720TIP3 H167734 3.302 6.056 11.342 0.2342 -0.8685 0.8273 3720TIP3 H267735 3.222 6.160 11.419 -0.3495 -0.8122 0.1578 3721TIP3 OH267736 2.501 7.084 11.174 -0.0046 -0.1800 -0.1599 3721TIP3 H167737 2.540 7.001 11.149 0.6338 -0.1691 0.7552 3721TIP3 H267738 2.534 7.101 11.262 -1.3528 0.2935 0.2859 3722TIP3 OH267739 6.552 7.348 0.614 -0.0166 0.6078 0.2997 3722TIP3 H167740 6.542 7.325 0.521 1.3362 0.1319 0.2475 3722TIP3 H267741 6.472 7.315 0.656 -0.9167 1.3481 -0.7767 3723TIP3 OH267742 3.080 0.592 10.453 0.2020 0.2019 0.2726 3723TIP3 H167743 3.156 0.649 10.462 1.6893 -1.6702 0.2131 3723TIP3 H267744 3.099 0.518 10.511 -0.9141 -1.0005 -0.8388 3724TIP3 OH267745 9.330 8.635 3.975 -0.3049 0.6012 0.2270 3724TIP3 H167746 9.358 8.650 3.885 -1.1934 0.4064 -0.0876 3724TIP3 H267747 9.249 8.684 3.984 0.0304 1.0160 1.0771 3725TIP3 OH267748 2.418 5.737 3.680 -0.7546 -0.1033 -0.1554 3725TIP3 H167749 2.430 5.671 3.748 0.5715 -0.7305 -0.9495 3725TIP3 H267750 2.491 5.798 3.693 -0.7028 -0.0245 -0.7829 3726TIP3 OH267751 4.159 10.845 13.148 0.3083 0.6834 -0.0788 3726TIP3 H167752 4.131 10.819 13.236 0.5077 0.8254 0.0288 3726TIP3 H267753 4.246 10.806 13.138 -0.3212 -0.5655 -0.7831 3727TIP3 OH267754 5.731 5.207 1.505 0.4733 -0.3824 0.0344 3727TIP3 H167755 5.791 5.151 1.457 2.0192 1.6954 -0.6217 3727TIP3 H267756 5.655 5.219 1.447 -0.4414 -2.6452 0.6741 3728TIP3 OH267757 9.513 8.251 2.888 -0.3518 -0.1387 -0.3513 3728TIP3 H167758 9.456 8.324 2.912 -0.8658 -0.3228 -0.9943 3728TIP3 H267759 9.461 8.199 2.827 0.5808 -0.2082 -1.1090 3729TIP3 OH267760 5.361 6.106 12.893 0.0222 0.3537 0.7311 3729TIP3 H167761 5.453 6.131 12.886 -0.4591 1.9693 -1.1765 3729TIP3 H267762 5.324 6.167 12.957 -0.0279 0.9232 0.1820 3730TIP3 OH267763 7.313 0.586 9.345 -0.6268 0.3158 -0.1925 3730TIP3 H167764 7.395 0.558 9.385 0.5694 1.3094 -1.8131 3730TIP3 H267765 7.284 0.659 9.400 -0.2253 0.1972 0.1857 3731TIP3 OH267766 10.731 11.666 4.185 0.5205 -0.7153 -0.0156 3731TIP3 H167767 10.654 11.622 4.221 0.7153 -0.9514 0.1227 3731TIP3 H267768 10.805 11.614 4.218 0.7162 -0.7617 -0.5118 3732TIP3 OH267769 1.337 9.136 0.446 -0.3329 -0.4965 0.3620 3732TIP3 H167770 1.423 9.137 0.488 0.7898 -0.3990 -1.8230 3732TIP3 H267771 1.333 9.218 0.398 -2.1439 -0.0004 1.2799 3733TIP3 OH267772 2.891 2.981 2.694 0.2303 0.0990 -0.6352 3733TIP3 H167773 2.800 3.000 2.716 -0.0789 -0.5989 -1.2473 3733TIP3 H267774 2.931 3.066 2.679 0.1226 0.5276 1.2774 3734TIP3 OH267775 9.075 7.099 2.055 -0.0249 0.1919 0.2286 3734TIP3 H167776 9.159 7.146 2.053 -0.2266 0.6651 1.4896 3734TIP3 H267777 9.037 7.114 1.969 0.5291 1.2352 0.1444 3735TIP3 OH267778 2.652 9.078 4.066 0.1437 0.0147 0.2714 3735TIP3 H167779 2.748 9.078 4.076 0.2108 -0.3523 -0.3532 3735TIP3 H267780 2.628 9.171 4.068 0.8514 0.3584 -2.6006 3736TIP3 OH267781 4.812 4.121 2.672 -0.0536 0.9332 -0.6971 3736TIP3 H167782 4.847 4.150 2.757 2.1749 2.0307 -1.9023 3736TIP3 H267783 4.850 4.182 2.609 -1.1589 -0.2397 -2.5743 3737TIP3 OH267784 1.832 9.874 3.498 0.2383 -0.2544 0.3243 3737TIP3 H167785 1.853 9.790 3.538 1.3792 -0.7788 -1.2589 3737TIP3 H267786 1.874 9.939 3.554 2.7246 -1.0290 -0.5251 3738TIP3 OH267787 2.448 1.411 2.065 -0.5782 -0.2743 0.1450 3738TIP3 H167788 2.538 1.413 2.099 -0.5201 -3.2147 0.4370 3738TIP3 H267789 2.393 1.402 2.143 -1.1754 1.5611 -0.0301 3739TIP3 OH267790 5.668 2.108 9.018 0.4092 -0.7033 -0.6677 3739TIP3 H167791 5.693 2.111 8.926 1.6304 0.3934 -0.3283 3739TIP3 H267792 5.743 2.069 9.062 0.2253 -0.3283 -0.0110 3740TIP3 OH267793 0.660 5.062 2.891 0.6406 -0.1379 0.4837 3740TIP3 H167794 0.665 5.080 2.797 1.4132 -0.2064 0.5026 3740TIP3 H267795 0.730 5.115 2.929 0.3871 -0.1745 1.0127 3741TIP3 OH267796 9.704 10.951 10.761 -0.4761 0.1362 0.6466 3741TIP3 H167797 9.780 10.986 10.807 1.1137 -1.5652 -0.5929 3741TIP3 H267798 9.740 10.905 10.686 -2.8385 0.5311 -0.8236 3742TIP3 OH267799 1.212 6.421 12.363 -0.2654 -0.7669 -0.2527 3742TIP3 H167800 1.270 6.464 12.427 2.4840 -0.6748 -2.6065 3742TIP3 H267801 1.135 6.478 12.360 0.2880 0.1976 1.6333 3743TIP3 OH267802 7.077 8.393 10.207 -0.0804 -0.1731 -0.1099 3743TIP3 H167803 7.081 8.358 10.118 0.1735 -0.2669 -0.0603 3743TIP3 H267804 7.096 8.486 10.198 0.6008 -0.3042 -0.0749 3744TIP3 OH267805 10.122 3.437 9.159 -0.1240 -0.0726 0.0832 3744TIP3 H167806 10.106 3.511 9.101 2.0146 0.5738 0.2460 3744TIP3 H267807 10.159 3.476 9.239 -0.8136 -1.1555 0.9704 3745TIP3 OH267808 4.521 3.715 8.925 -0.0125 -0.0796 -0.5258 3745TIP3 H167809 4.482 3.802 8.934 -2.9131 -1.2647 -0.6155 3745TIP3 H267810 4.562 3.716 8.838 -1.7326 0.5928 -1.3656 3746TIP3 OH267811 0.472 4.099 8.646 -0.0507 -0.5589 0.0067 3746TIP3 H167812 0.500 4.079 8.735 -0.4735 -1.0857 0.0274 3746TIP3 H267813 0.380 4.124 8.655 -0.0203 -0.3463 -0.2507 3747TIP3 OH267814 3.489 11.807 4.124 0.2798 -0.6202 0.2728 3747TIP3 H167815 3.519 11.822 4.034 -0.1103 -0.5297 0.1585 3747TIP3 H267816 3.547 11.738 4.157 1.5646 0.5226 0.5256 3748TIP3 OH267817 10.339 7.781 3.052 -0.2245 -0.5582 0.8465 3748TIP3 H167818 10.374 7.824 3.130 0.6573 -1.0937 0.7723 3748TIP3 H267819 10.395 7.704 3.041 1.6052 0.9822 -1.9721 3749TIP3 OH267820 4.855 6.778 2.196 -0.1834 -0.5560 0.4398 3749TIP3 H167821 4.816 6.791 2.110 0.0795 -1.2381 0.2078 3749TIP3 H267822 4.870 6.866 2.230 -1.3400 -0.2821 0.2743 3750TIP3 OH267823 8.683 4.714 2.128 -0.2933 -0.1886 0.2594 3750TIP3 H167824 8.677 4.777 2.200 2.0680 1.6848 -1.0155 3750TIP3 H267825 8.697 4.630 2.170 1.7104 0.9394 2.0405 3751TIP3 OH267826 9.799 0.450 12.859 0.8191 -0.3843 0.5721 3751TIP3 H167827 9.734 0.465 12.929 1.7739 0.0195 1.4006 3751TIP3 H267828 9.877 0.421 12.905 1.4455 -0.1920 -0.3442 3752TIP3 OH267829 1.133 8.779 9.421 -0.4947 0.2775 -0.4133 3752TIP3 H167830 1.091 8.697 9.445 -0.7952 0.4613 -0.3017 3752TIP3 H267831 1.209 8.753 9.369 -0.1481 -0.1027 0.2668 3753TIP3 OH267832 10.839 8.831 2.546 -0.3147 -0.0203 -0.2357 3753TIP3 H167833 10.845 8.806 2.638 -1.3665 -0.7081 -0.3386 3753TIP3 H267834 10.827 8.926 2.548 -2.4271 -0.2479 0.4667 3754TIP3 OH267835 7.337 3.088 3.286 -0.2319 -0.1537 -0.4065 3754TIP3 H167836 7.270 3.132 3.339 -2.1992 -1.4155 -1.6914 3754TIP3 H267837 7.353 3.006 3.331 -0.1831 -0.2205 -0.5452 3755TIP3 OH267838 8.494 4.405 9.569 0.7038 0.0648 -0.0663 3755TIP3 H167839 8.510 4.355 9.489 -0.5935 -1.6143 0.6530 3755TIP3 H267840 8.462 4.489 9.539 0.6179 -0.3994 -1.3220 3756TIP3 OH267841 1.805 9.683 9.871 -0.5349 0.1824 -0.2259 3756TIP3 H167842 1.823 9.639 9.954 -0.7410 1.4542 0.5195 3756TIP3 H267843 1.885 9.669 9.819 -0.4342 -0.6780 0.1443 3757TIP3 OH267844 2.238 8.248 11.802 0.3102 -0.2046 0.2046 3757TIP3 H167845 2.311 8.295 11.843 1.3502 0.2513 -1.9821 3757TIP3 H267846 2.161 8.302 11.821 1.0437 0.9221 0.0999 3758TIP3 OH267847 0.865 3.978 12.086 0.1324 0.2950 0.5032 3758TIP3 H167848 0.872 3.885 12.066 0.4973 0.2302 0.9296 3758TIP3 H267849 0.879 3.984 12.180 -0.8273 0.6837 0.6359 3759TIP3 OH267850 1.404 1.990 0.903 0.4458 0.4351 -0.0941 3759TIP3 H167851 1.378 1.898 0.911 -0.9571 0.7007 -1.1654 3759TIP3 H267852 1.483 1.997 0.956 1.2774 -1.6675 -0.9433 3760TIP3 OH267853 6.873 1.236 11.103 -0.3429 0.2004 -0.1313 3760TIP3 H167854 6.901 1.289 11.028 -3.2881 -0.1934 -1.6748 3760TIP3 H267855 6.891 1.291 11.179 1.6563 1.1172 -1.1946 3761TIP3 OH267856 0.300 10.485 0.017 -0.3509 0.1176 0.1129 3761TIP3 H167857 0.288 10.471 0.111 -0.1544 0.7538 0.2366 3761TIP3 H267858 0.218 10.453 -0.022 -0.9235 0.9255 0.6112 3762TIP3 OH267859 7.064 4.133 8.141 -0.0507 -0.5425 0.1528 3762TIP3 H167860 6.985 4.139 8.088 0.1574 0.3926 -0.0616 3762TIP3 H267861 7.135 4.125 8.078 0.0597 -1.0504 0.3373 3763TIP3 OH267862 9.273 0.518 1.326 -0.4212 0.2567 -0.4935 3763TIP3 H167863 9.304 0.436 1.289 -0.7733 -0.0526 -0.1168 3763TIP3 H267864 9.332 0.585 1.292 -1.0297 0.0587 -1.9939 3764TIP3 OH267865 6.623 0.687 0.623 0.0010 -0.8983 -0.0696 3764TIP3 H167866 6.561 0.670 0.553 -0.9302 -1.2579 0.8337 3764TIP3 H267867 6.630 0.605 0.671 -0.2801 -0.3276 0.9727 3765TIP3 OH267868 10.007 7.951 3.762 0.1838 -0.2133 -0.8667 3765TIP3 H167869 10.007 7.950 3.858 -0.1757 -0.7286 -0.8678 3765TIP3 H267870 9.921 7.984 3.738 1.3402 3.0896 -1.0307 3766TIP3 OH267871 7.850 6.409 12.764 0.5435 -0.7801 0.0944 3766TIP3 H167872 7.920 6.473 12.760 -0.3339 0.1609 -1.4432 3766TIP3 H267873 7.776 6.457 12.803 -0.7469 -0.1111 -2.8975 3767TIP3 OH267874 4.655 6.907 2.451 -0.5330 -0.1195 0.0987 3767TIP3 H167875 4.565 6.892 2.481 -1.0825 -0.9880 -1.8261 3767TIP3 H267876 4.647 6.920 2.357 1.2890 0.6722 0.0208 3768TIP3 OH267877 8.636 3.223 12.441 -0.0002 0.3000 0.1252 3768TIP3 H167878 8.598 3.231 12.529 -0.7164 2.3197 -0.3051 3768TIP3 H267879 8.605 3.139 12.409 -0.6690 0.0388 1.3778 3769TIP3 OH267880 11.371 1.721 3.440 -0.0148 -0.6086 0.1251 3769TIP3 H167881 11.424 1.743 3.516 -0.7138 -1.9092 1.0206 3769TIP3 H267882 11.287 1.693 3.476 -0.6516 -0.4305 -1.1683 3770TIP3 OH267883 5.364 3.054 9.960 -0.3128 0.7921 -0.1824 3770TIP3 H167884 5.388 3.017 9.875 0.8807 0.8332 0.1186 3770TIP3 H267885 5.270 3.036 9.968 -0.3115 0.2234 -1.2219 3771TIP3 OH267886 8.400 8.780 0.594 -0.4301 -0.2670 -0.0210 3771TIP3 H167887 8.412 8.854 0.535 -1.5339 -0.8895 -1.0607 3771TIP3 H267888 8.354 8.714 0.542 -1.1114 -0.9810 1.4276 3772TIP3 OH267889 1.827 0.495 11.565 0.0166 0.2683 0.3345 3772TIP3 H167890 1.755 0.461 11.619 -1.2989 0.3698 -1.2800 3772TIP3 H267891 1.799 0.481 11.475 1.4082 1.5902 -0.3596 3773TIP3 OH267892 6.839 1.613 10.685 0.4290 0.4527 0.1692 3773TIP3 H167893 6.809 1.526 10.660 0.2437 0.3197 0.8473 3773TIP3 H267894 6.772 1.672 10.651 -0.6351 0.1600 1.6604 3774TIP3 OH267895 1.122 10.304 2.087 0.5210 -0.7418 -0.1184 3774TIP3 H167896 1.064 10.363 2.135 0.1809 -1.7057 0.7046 3774TIP3 H267897 1.194 10.287 2.147 2.4647 1.5489 -1.6399 3775TIP3 OH267898 8.922 5.297 1.234 0.3077 0.0429 -0.0743 3775TIP3 H167899 9.017 5.302 1.242 0.4110 -1.2834 -0.3397 3775TIP3 H267900 8.901 5.205 1.250 -0.9379 0.3245 0.0039 3776TIP3 OH267901 10.236 0.085 3.104 -0.2203 0.3573 0.1817 3776TIP3 H167902 10.303 0.097 3.037 1.2772 -0.0581 1.5537 3776TIP3 H267903 10.231 -0.010 3.116 -0.5573 0.4257 0.5893 3777TIP3 OH267904 11.660 8.853 10.525 0.3041 -0.2306 -0.2084 3777TIP3 H167905 11.592 8.823 10.465 -0.0687 0.5762 -0.2029 3777TIP3 H267906 11.742 8.833 10.480 0.0218 1.2318 -1.4408 3778TIP3 OH267907 7.781 3.107 9.350 -0.3816 0.0521 -0.5242 3778TIP3 H167908 7.863 3.059 9.348 -0.4982 -0.1630 -0.2018 3778TIP3 H267909 7.745 3.096 9.262 0.4636 1.0864 -1.0203 3779TIP3 OH267910 7.231 2.570 2.509 -0.1134 -0.6878 -0.3683 3779TIP3 H167911 7.207 2.479 2.527 -1.1667 -0.4876 -0.6927 3779TIP3 H267912 7.277 2.599 2.588 2.5368 -2.2413 -1.2089 3780TIP3 OH267913 9.704 8.294 11.660 0.2245 -0.1299 -0.1422 3780TIP3 H167914 9.637 8.356 11.632 0.7571 -0.1606 -1.5202 3780TIP3 H267915 9.654 8.215 11.684 -0.2962 0.1743 -0.2023 3781TIP3 OH267916 7.439 3.805 3.165 0.0866 -0.1947 -0.1884 3781TIP3 H167917 7.489 3.760 3.233 -0.8359 0.8156 1.2153 3781TIP3 H267918 7.492 3.882 3.144 -0.1204 0.0611 0.1947 3782TIP3 OH267919 11.262 10.453 8.140 -0.3064 0.0425 -0.1063 3782TIP3 H167920 11.290 10.476 8.052 -1.1487 -0.9220 -0.6480 3782TIP3 H267921 11.199 10.383 8.128 1.7759 -2.2700 1.4269 3783TIP3 OH267922 11.671 9.403 1.737 0.7224 0.2265 0.2262 3783TIP3 H167923 11.603 9.400 1.670 0.2911 -1.7728 0.6891 3783TIP3 H267924 11.708 9.491 1.729 -1.4181 1.1423 -0.5153 3784TIP3 OH267925 11.601 8.366 9.383 -0.3692 0.2050 0.4893 3784TIP3 H167926 11.552 8.320 9.452 0.2719 -1.4442 -0.1139 3784TIP3 H267927 11.562 8.334 9.301 1.0824 -0.4700 0.0241 3785TIP3 OH267928 1.202 3.619 4.145 0.1450 0.0695 0.6050 3785TIP3 H167929 1.124 3.665 4.175 1.0283 0.4747 2.3649 3785TIP3 H267930 1.211 3.644 4.053 -1.1634 0.8726 0.6762 3786TIP3 OH267931 9.764 9.018 0.823 0.6899 -0.2987 1.0666 3786TIP3 H167932 9.857 9.023 0.801 0.9176 -1.6320 1.6657 3786TIP3 H267933 9.727 8.961 0.755 0.2150 0.5482 0.5946 3787TIP3 OH267934 6.517 6.038 8.364 0.0331 0.1115 -0.3802 3787TIP3 H167935 6.533 5.967 8.300 -0.0230 0.9314 -1.3299 3787TIP3 H267936 6.424 6.031 8.383 0.2171 -0.6886 0.3039 3788TIP3 OH267937 6.051 10.885 3.421 0.0080 0.5673 -0.1234 3788TIP3 H167938 6.067 10.803 3.374 -0.1111 -1.3889 2.9238 3788TIP3 H267939 6.137 10.909 3.456 -0.2053 0.9305 0.1572 3789TIP3 OH267940 6.725 1.049 11.632 0.5973 0.3794 0.1521 3789TIP3 H167941 6.701 1.077 11.721 2.4314 2.9941 -0.0575 3789TIP3 H267942 6.645 1.064 11.581 0.4468 1.9583 0.7867 3790TIP3 OH267943 6.546 2.248 11.107 -0.1302 0.2789 -0.5798 3790TIP3 H167944 6.484 2.314 11.077 -0.8740 -0.0427 0.2358 3790TIP3 H267945 6.505 2.164 11.086 -0.1203 0.0623 0.2323 3791TIP3 OH267946 2.658 8.453 1.762 -0.3334 -0.4327 0.0347 3791TIP3 H167947 2.642 8.458 1.856 -1.4120 1.8183 -0.1940 3791TIP3 H267948 2.658 8.544 1.733 1.6996 -0.9686 -1.9045 3792TIP3 OH267949 4.234 10.146 1.677 -0.3676 0.4905 -0.5195 3792TIP3 H167950 4.249 10.188 1.593 0.1619 -1.8823 -1.6891 3792TIP3 H267951 4.321 10.127 1.711 -0.5651 -1.0219 -0.7859 3793TIP3 OH267952 2.717 6.234 0.910 -0.2888 0.2742 0.3023 3793TIP3 H167953 2.689 6.326 0.912 1.8548 0.9699 2.0148 3793TIP3 H267954 2.809 6.238 0.885 -0.2133 -1.4295 0.2505 3794TIP3 OH267955 9.954 5.209 2.402 -0.5349 -0.9643 0.1946 3794TIP3 H167956 9.978 5.167 2.319 -0.3921 -0.1273 -0.2053 3794TIP3 H267957 9.977 5.301 2.389 -0.2210 -0.8691 1.2767 3795TIP3 OH267958 6.268 5.105 9.804 0.7366 -0.5384 0.0483 3795TIP3 H167959 6.269 5.171 9.873 1.0840 0.0253 -0.4935 3795TIP3 H267960 6.305 5.026 9.846 0.5191 -0.3337 0.6316 3796TIP3 OH267961 3.338 1.164 3.821 -0.3141 0.0257 -0.8856 3796TIP3 H167962 3.423 1.132 3.851 -0.2268 0.3769 -0.7615 3796TIP3 H267963 3.356 1.246 3.776 -0.9351 2.0661 2.2823 3797TIP3 OH267964 9.428 5.108 2.282 0.1468 0.6289 -0.1001 3797TIP3 H167965 9.378 5.052 2.223 0.4226 1.1413 -0.8277 3797TIP3 H267966 9.484 5.159 2.225 0.2377 1.3173 0.5890 3798TIP3 OH267967 4.719 4.082 3.547 -0.5885 -0.0110 -0.0063 3798TIP3 H167968 4.801 4.091 3.499 -0.7647 -2.5525 -0.9094 3798TIP3 H267969 4.663 4.029 3.491 -1.8199 -0.7262 1.7887 3799TIP3 OH267970 2.130 8.093 9.996 -0.2840 0.0428 -0.1197 3799TIP3 H167971 2.180 8.048 10.065 -1.4628 -0.7166 0.2873 3799TIP3 H267972 2.119 8.026 9.928 0.9655 0.8252 -1.1042 3800TIP3 OH267973 11.579 6.903 0.150 -0.2619 0.4441 0.4958 3800TIP3 H167974 11.567 6.922 0.057 1.0119 -2.8024 -0.4663 3800TIP3 H267975 11.557 6.985 0.194 0.0255 2.4067 -2.6911 3801TIP3 OH267976 9.459 3.293 3.389 -0.1729 -0.4649 0.2178 3801TIP3 H167977 9.389 3.337 3.437 2.1875 0.3295 3.2180 3801TIP3 H267978 9.505 3.363 3.343 1.2462 -0.2001 1.8995 3802TIP3 OH267979 7.707 10.230 12.828 -0.1748 0.0821 -0.6066 3802TIP3 H167980 7.798 10.239 12.854 -0.2697 -0.7251 0.0585 3802TIP3 H267981 7.708 10.166 12.757 -0.2842 -0.4190 -0.1616 3803TIP3 OH267982 1.891 3.812 0.931 -0.6452 -0.1873 0.2821 3803TIP3 H167983 1.961 3.789 0.992 -0.5274 -1.1490 -0.2022 3803TIP3 H267984 1.933 3.868 0.867 0.2406 -2.4109 -1.1959 3804TIP3 OH267985 3.557 8.804 4.573 0.0705 -0.2122 -0.6479 3804TIP3 H167986 3.600 8.871 4.627 -0.2919 -0.7136 0.2792 3804TIP3 H267987 3.483 8.850 4.533 -0.3165 -0.1086 0.1694 3805TIP3 OH267988 0.967 0.095 5.134 0.3112 -0.4805 -0.2946 3805TIP3 H167989 0.968 0.167 5.198 -1.0442 0.4113 -1.2333 3805TIP3 H267990 1.056 0.094 5.099 0.7581 -0.2410 0.7899 3806TIP3 OH267991 9.839 0.733 11.453 0.5309 -0.0815 -0.8767 3806TIP3 H167992 9.786 0.812 11.462 -1.4563 -1.2196 -1.9677 3806TIP3 H267993 9.885 0.726 11.537 -0.0047 1.6720 -0.3952 3807TIP3 OH267994 5.820 10.394 11.615 0.0763 0.5071 -0.6652 3807TIP3 H167995 5.807 10.476 11.663 0.7147 2.0497 -2.9926 3807TIP3 H267996 5.811 10.418 11.523 1.2390 -1.8685 -1.4770 3808TIP3 OH267997 4.666 9.302 10.195 0.5737 -0.0786 -0.6165 3808TIP3 H167998 4.655 9.258 10.279 -1.5392 -0.4611 -1.0416 3808TIP3 H267999 4.750 9.349 10.203 -0.4668 1.5207 2.4565 3809TIP3 OH268000 8.006 1.768 2.307 -0.2784 -0.2671 0.0632 3809TIP3 H168001 8.074 1.779 2.374 1.5857 0.1223 -1.7816 3809TIP3 H268002 7.973 1.857 2.292 0.2060 -0.1626 -0.4071 3810TIP3 OH268003 2.373 7.906 2.498 0.1114 -0.0975 0.0750 3810TIP3 H168004 2.347 7.996 2.479 2.1130 0.8995 1.6339 3810TIP3 H268005 2.461 7.898 2.460 0.1442 -1.2569 0.3512 3811TIP3 OH268006 6.037 9.785 4.623 0.2769 0.1010 0.0813 3811TIP3 H168007 5.958 9.822 4.585 -0.6119 2.0821 3.4197 3811TIP3 H268008 6.100 9.856 4.623 0.8795 -0.4135 0.5278 3812TIP3 OH268009 1.295 11.408 11.743 -0.5125 0.0802 -0.0529 3812TIP3 H168010 1.319 11.418 11.651 -1.1037 2.6293 0.0026 3812TIP3 H268011 1.245 11.327 11.746 -1.4302 0.4982 -2.1986 3813TIP3 OH268012 6.020 2.239 12.821 0.1382 0.2511 -0.3717 3813TIP3 H168013 6.064 2.207 12.742 0.1459 0.7336 -0.5685 3813TIP3 H268014 5.992 2.328 12.798 -3.6172 -1.0117 -1.3686 3814TIP3 OH268015 11.688 5.251 10.175 0.1758 0.4940 0.3593 3814TIP3 H168016 11.782 5.265 10.182 -0.0269 0.8865 3.3991 3814TIP3 H268017 11.674 5.232 10.082 3.2686 0.0070 -0.1158 3815TIP3 OH268018 6.231 0.450 0.821 0.2508 0.3738 -0.0440 3815TIP3 H168019 6.152 0.482 0.778 -0.1416 -0.6461 -0.1175 3815TIP3 H268020 6.215 0.357 0.835 0.7364 0.4829 1.4924 3816TIP3 OH268021 6.306 9.647 3.431 0.1154 -0.2856 -0.5398 3816TIP3 H168022 6.246 9.604 3.370 -0.4992 2.4869 -2.0677 3816TIP3 H268023 6.347 9.576 3.480 -2.3218 -2.4205 -1.4321 3817TIP3 OH268024 0.929 4.018 10.318 -0.6630 0.2182 0.1092 3817TIP3 H168025 0.961 3.932 10.346 -0.7191 0.3960 0.7385 3817TIP3 H268026 0.852 3.999 10.265 0.0492 -0.1779 -0.7982 3818TIP3 OH268027 8.713 10.307 10.640 -0.1294 0.0869 -0.0389 3818TIP3 H168028 8.732 10.273 10.553 0.1239 0.7392 -0.2460 3818TIP3 H268029 8.757 10.246 10.700 2.3200 1.2824 -0.4882 3819TIP3 OH268030 4.506 8.300 2.072 0.0234 0.5555 0.0698 3819TIP3 H168031 4.568 8.272 2.004 -0.7391 -1.4708 0.1628 3819TIP3 H268032 4.551 8.372 2.117 1.3872 0.5799 -1.2554 3820TIP3 OH268033 2.235 2.726 0.071 -0.8950 0.4412 0.8351 3820TIP3 H168034 2.325 2.731 0.037 0.4969 -1.6104 3.8287 3820TIP3 H268035 2.196 2.810 0.046 1.6850 1.2487 -0.9437 3821TIP3 OH268036 3.654 7.605 9.867 -0.2154 0.0171 -0.0697 3821TIP3 H168037 3.745 7.633 9.868 -0.1254 -0.2624 -0.1488 3821TIP3 H268038 3.642 7.557 9.949 -0.2343 -0.1160 -0.1488 3822TIP3 OH268039 1.662 1.685 9.938 0.3705 0.2955 0.0923 3822TIP3 H168040 1.731 1.621 9.923 1.1312 1.6403 -2.8173 3822TIP3 H268041 1.601 1.672 9.865 -1.1420 0.7914 1.2202 3823TIP3 OH268042 10.679 9.939 1.836 0.4009 -0.4120 -0.0446 3823TIP3 H168043 10.621 10.015 1.840 -0.7704 -1.1143 -1.9547 3823TIP3 H268044 10.733 9.955 1.758 1.2506 -0.7951 0.4575 3824TIP3 OH268045 1.571 5.110 2.482 0.1338 0.4638 -0.0359 3824TIP3 H168046 1.516 5.174 2.527 -2.3701 -0.2618 -1.8308 3824TIP3 H268047 1.509 5.044 2.450 2.3354 -1.5843 -0.3577 3825TIP3 OH268048 2.322 6.318 0.401 -0.1117 -0.5537 -0.0899 3825TIP3 H168049 2.335 6.247 0.338 1.2474 -1.0444 0.7034 3825TIP3 H268050 2.271 6.278 0.471 -0.0107 -0.5270 -0.0024 3826TIP3 OH268051 7.790 6.538 11.039 -0.1044 -0.7517 -0.0680 3826TIP3 H168052 7.871 6.487 11.040 0.0216 -0.5527 1.2546 3826TIP3 H268053 7.721 6.473 11.034 0.1184 -0.9135 -1.5093 3827TIP3 OH268054 7.526 4.736 9.512 0.1345 0.4721 0.1688 3827TIP3 H168055 7.512 4.751 9.419 0.6094 -0.9149 -0.1562 3827TIP3 H268056 7.611 4.777 9.530 0.1632 0.5258 -0.0783 3828TIP3 OH268057 5.610 0.578 0.231 0.3536 0.0803 -0.2079 3828TIP3 H168058 5.616 0.486 0.203 0.7441 -0.4683 1.5040 3828TIP3 H268059 5.673 0.584 0.304 -0.6665 1.3294 0.6006 3829TIP3 OH268060 9.241 11.007 9.012 -0.1812 0.8626 0.1003 3829TIP3 H168061 9.318 11.062 9.026 0.3071 0.1007 0.4001 3829TIP3 H268062 9.168 11.069 9.013 0.4386 1.6306 -0.4708 3830TIP3 OH268063 11.076 2.440 1.409 0.3591 0.0467 0.8059 3830TIP3 H168064 11.068 2.408 1.320 -1.8124 -1.4052 1.4459 3830TIP3 H268065 11.058 2.534 1.402 -1.5465 -0.3370 -0.1194 3831TIP3 OH268066 8.129 11.492 2.590 0.1767 -0.0456 0.4404 3831TIP3 H168067 8.045 11.536 2.581 -0.0343 -0.8599 -3.0144 3831TIP3 H268068 8.109 11.399 2.576 1.1538 -0.8766 3.6954 3832TIP3 OH268069 11.755 4.408 1.969 -0.5278 0.3068 0.5874 3832TIP3 H168070 11.784 4.360 2.046 1.3766 -0.5379 -0.5717 3832TIP3 H268071 11.674 4.366 1.942 0.6921 -1.8547 0.0518 3833TIP3 OH268072 3.221 8.835 9.338 -0.3081 -0.1713 0.0442 3833TIP3 H168073 3.227 8.801 9.249 0.7429 1.9321 -0.7298 3833TIP3 H268074 3.128 8.857 9.349 -0.4789 -0.6282 -0.4443 3834TIP3 OH268075 0.448 5.178 3.041 0.9663 0.5849 0.3994 3834TIP3 H168076 0.480 5.253 2.989 0.9456 0.1387 -0.2770 3834TIP3 H268077 0.512 5.109 3.024 -0.2259 -0.2744 -0.8398 3835TIP3 OH268078 6.372 9.852 10.999 -0.0411 0.1392 -0.0176 3835TIP3 H168079 6.288 9.859 11.044 0.1441 0.5470 0.2622 3835TIP3 H268080 6.360 9.903 10.919 0.1765 0.8120 0.3729 3836TIP3 OH268081 7.696 5.975 11.459 0.3419 -0.1014 0.6563 3836TIP3 H168082 7.781 5.944 11.489 0.4094 0.5891 1.1891 3836TIP3 H268083 7.677 6.051 11.514 0.1143 0.7139 -0.5140 3837TIP3 OH268084 7.538 8.399 3.362 -0.1283 -0.4268 0.2811 3837TIP3 H168085 7.505 8.322 3.410 2.4662 -1.3372 0.7440 3837TIP3 H268086 7.545 8.369 3.271 1.1894 -0.9002 0.5153 3838TIP3 OH268087 8.600 11.003 2.729 -0.2607 0.2332 -0.3636 3838TIP3 H168088 8.675 10.976 2.782 1.2966 2.6404 -1.1906 3838TIP3 H268089 8.545 11.053 2.789 0.2237 0.8446 -0.4331 3839TIP3 OH268090 11.257 2.750 8.528 -0.4680 0.0070 0.0172 3839TIP3 H168091 11.302 2.715 8.606 -0.1143 1.8744 0.6940 3839TIP3 H268092 11.164 2.744 8.550 -0.3975 -0.1059 0.3001 3840TIP3 OH268093 3.167 2.679 10.691 -0.0812 -0.1135 0.0024 3840TIP3 H168094 3.110 2.608 10.721 -0.1421 0.1425 0.5032 3840TIP3 H268095 3.192 2.725 10.771 2.1096 -1.1549 -0.0066 3841TIP3 OH268096 0.550 5.477 11.429 0.0879 0.0223 0.0884 3841TIP3 H168097 0.577 5.385 11.419 -0.7649 -0.2692 0.3498 3841TIP3 H268098 0.631 5.525 11.442 0.7840 -0.3590 -2.2903 3842TIP3 OH268099 1.080 6.236 12.177 -0.3243 -0.5688 -0.2346 3842TIP3 H168100 1.021 6.291 12.228 -1.4343 -1.8930 -0.0472 3842TIP3 H268101 1.162 6.286 12.174 -0.6374 0.1594 1.6882 3843TIP3 OH268102 8.650 6.752 1.799 0.2942 0.3604 -0.1612 3843TIP3 H168103 8.723 6.699 1.830 -0.2504 -0.0987 0.3694 3843TIP3 H268104 8.672 6.842 1.823 0.9181 0.2937 -0.4734 3844TIP3 OH268105 0.712 0.317 0.809 0.3866 -0.4040 0.0664 3844TIP3 H168106 0.666 0.354 0.733 0.6684 -1.2310 -0.5198 3844TIP3 H268107 0.642 0.284 0.865 0.1473 0.7203 0.4466 3845TIP3 OH268108 8.660 6.874 8.199 -0.3515 -0.3038 -0.4317 3845TIP3 H168109 8.578 6.838 8.233 0.3581 -1.4141 0.1615 3845TIP3 H268110 8.727 6.813 8.230 0.4374 -0.9453 -3.1788 3846TIP3 OH268111 1.673 7.570 2.091 -0.4028 -0.5167 -0.2058 3846TIP3 H168112 1.670 7.666 2.100 -0.8822 -0.5134 -0.3656 3846TIP3 H268113 1.731 7.541 2.161 -1.7666 -0.2628 1.0746 3847TIP3 OH268114 11.576 1.667 8.732 -0.3244 -0.1436 -0.9080 3847TIP3 H168115 11.534 1.587 8.763 -1.0581 0.6914 0.3271 3847TIP3 H268116 11.669 1.647 8.732 -0.1003 0.1504 3.1367 3848TIP3 OH268117 11.074 1.742 1.546 -0.1656 0.2786 -0.4291 3848TIP3 H168118 11.058 1.682 1.618 -2.4725 0.2643 -0.8873 3848TIP3 H268119 11.083 1.685 1.469 0.2218 0.3985 -0.4745 3849TIP3 OH268120 8.946 2.417 2.609 0.0948 0.2038 0.2618 3849TIP3 H168121 8.884 2.432 2.680 -0.4082 -1.7527 0.2873 3849TIP3 H268122 8.892 2.385 2.536 0.6379 1.8921 -0.9461 3850TIP3 OH268123 0.270 10.057 0.323 0.1861 -0.5615 -0.0523 3850TIP3 H168124 0.312 10.139 0.294 -0.3905 -0.2704 -0.0820 3850TIP3 H268125 0.291 10.051 0.416 -0.0520 -0.1977 0.0298 3851TIP3 OH268126 9.098 6.395 0.722 0.2226 -0.1288 0.5080 3851TIP3 H168127 9.177 6.353 0.756 0.9042 -0.0296 -0.8994 3851TIP3 H268128 9.089 6.363 0.632 -0.6933 0.7491 0.2628 3852TIP3 OH268129 5.434 1.409 1.808 -0.4106 -0.0513 -0.1605 3852TIP3 H168130 5.377 1.455 1.869 0.4642 0.1901 0.4954 3852TIP3 H268131 5.453 1.325 1.851 0.0030 0.0104 -0.2210 3853TIP3 OH268132 6.641 1.331 4.611 0.4471 0.6717 0.1960 3853TIP3 H168133 6.688 1.405 4.649 0.9005 1.9903 -2.6944 3853TIP3 H268134 6.553 1.365 4.592 0.7701 0.6330 -1.4891 3854TIP3 OH268135 5.464 10.048 9.350 0.1807 0.0138 -0.7017 3854TIP3 H168136 5.556 10.035 9.374 -0.2682 0.9282 1.7475 3854TIP3 H268137 5.467 10.106 9.273 1.6546 1.7405 0.5710 3855TIP3 OH268138 5.926 5.166 0.180 -0.2306 -0.0265 -0.2652 3855TIP3 H168139 5.864 5.214 0.124 -1.8522 -0.7404 0.8268 3855TIP3 H268140 5.962 5.233 0.239 -1.8371 0.0539 0.6910 3856TIP3 OH268141 8.672 9.418 12.474 0.3888 0.1243 0.3452 3856TIP3 H168142 8.697 9.500 12.433 -0.2494 1.2387 2.0405 3856TIP3 H268143 8.635 9.366 12.403 1.7697 0.8576 -0.9711 3857TIP3 OH268144 11.328 3.356 9.679 -0.4940 0.3530 -0.0807 3857TIP3 H168145 11.282 3.425 9.631 -2.3608 0.0149 1.0906 3857TIP3 H268146 11.411 3.346 9.633 -1.3590 1.3792 -2.0076 3858TIP3 OH268147 3.232 5.287 10.248 0.5181 -0.6275 -0.4616 3858TIP3 H168148 3.253 5.343 10.323 1.7352 -1.0235 -0.4765 3858TIP3 H268149 3.296 5.216 10.253 -0.6083 -1.7000 -0.7894 3859TIP3 OH268150 2.726 0.588 1.342 0.7329 -0.2477 -0.4092 3859TIP3 H168151 2.741 0.503 1.301 0.8434 -1.2036 1.5217 3859TIP3 H268152 2.793 0.594 1.410 0.7386 1.4017 -0.5288 3860TIP3 OH268153 8.484 9.929 2.048 0.5417 0.2316 0.3793 3860TIP3 H168154 8.444 10.015 2.060 -1.5918 -0.3155 -2.0029 3860TIP3 H268155 8.433 9.871 2.105 -1.1411 -0.1850 -1.4598 3861TIP3 OH268156 3.624 5.395 0.947 0.0731 -0.4426 -0.0848 3861TIP3 H168157 3.654 5.347 1.024 -3.4625 -0.1453 1.6725 3861TIP3 H268158 3.634 5.487 0.971 -1.0235 -0.3489 0.0751 3862TIP3 OH268159 1.296 2.884 11.954 -0.0241 0.1714 -0.2545 3862TIP3 H168160 1.349 2.950 11.910 -0.8089 0.2062 -1.1705 3862TIP3 H268161 1.212 2.928 11.970 -0.1188 -0.1974 0.3010 3863TIP3 OH268162 4.551 6.180 10.071 -0.5015 0.0812 0.2524 3863TIP3 H168163 4.619 6.246 10.078 -1.8678 1.4940 0.8017 3863TIP3 H268164 4.553 6.153 9.980 0.8247 0.0250 0.2739 3864TIP3 OH268165 3.646 7.489 13.155 -0.3031 -0.6041 -0.2935 3864TIP3 H168166 3.611 7.402 13.175 -0.7386 -0.2713 0.4309 3864TIP3 H268167 3.691 7.478 13.071 -0.1358 -1.5856 -0.0916 3865TIP3 OH268168 4.986 0.809 1.615 -0.3458 0.5274 0.1760 3865TIP3 H168169 5.000 0.904 1.612 -2.7063 0.9439 -0.1171 3865TIP3 H268170 4.896 0.800 1.646 -0.1121 -1.6441 0.3449 3866TIP3 OH268171 0.316 8.666 4.547 -0.0676 -0.3935 0.3771 3866TIP3 H168172 0.383 8.720 4.588 2.1511 -2.1051 -0.8282 3866TIP3 H268173 0.358 8.629 4.470 -1.9729 -2.5846 0.2929 3867TIP3 OH268174 0.349 4.563 4.406 0.3491 -0.0602 -0.5417 3867TIP3 H168175 0.386 4.475 4.400 -2.9227 -1.6697 0.3273 3867TIP3 H268176 0.307 4.577 4.321 0.8720 0.7069 -0.6853 3868TIP3 OH268177 3.141 8.885 3.701 -0.0060 -0.7537 -0.3676 3868TIP3 H168178 3.107 8.955 3.645 0.6348 0.0957 0.2783 3868TIP3 H268179 3.223 8.858 3.659 0.3587 -0.2732 0.0195 3869TIP3 OH268180 3.707 3.407 3.939 -0.4470 0.4088 0.6527 3869TIP3 H168181 3.635 3.362 3.982 -0.6174 -0.8531 -0.8721 3869TIP3 H268182 3.665 3.473 3.884 -0.8247 -2.3527 -2.6873 3870TIP3 OH268183 7.921 3.992 12.095 -0.6453 0.8337 -0.3848 3870TIP3 H168184 7.861 3.924 12.063 0.1570 0.0151 -0.1861 3870TIP3 H268185 7.864 4.060 12.131 -1.4540 0.1591 -0.3808 3871TIP3 OH268186 5.574 6.766 5.216 -0.0891 -0.2465 0.5418 3871TIP3 H168187 5.625 6.842 5.245 -0.5881 0.0901 0.5399 3871TIP3 H268188 5.625 6.690 5.247 -0.0613 0.0931 1.3678 3872TIP3 OH268189 2.405 1.164 11.651 -0.6731 0.2766 0.1226 3872TIP3 H168190 2.315 1.149 11.622 0.2334 -2.3654 -1.7740 3872TIP3 H268191 2.459 1.139 11.576 1.6849 1.6242 1.2403 3873TIP3 OH268192 5.645 0.142 1.260 -0.0842 0.0568 -0.0093 3873TIP3 H168193 5.673 0.217 1.313 1.5119 -0.9815 0.7205 3873TIP3 H268194 5.574 0.103 1.310 1.2391 -0.7606 1.3397 3874TIP3 OH268195 1.745 1.426 9.278 0.1525 -0.2268 0.0546 3874TIP3 H168196 1.706 1.358 9.332 1.1040 -0.9201 -0.1112 3874TIP3 H268197 1.683 1.499 9.283 0.6407 0.1292 2.8750 3875TIP3 OH268198 1.667 0.427 12.103 0.0294 -0.1891 -0.4174 3875TIP3 H168199 1.591 0.486 12.106 0.4957 0.4737 3.6355 3875TIP3 H268200 1.736 0.480 12.062 -0.6553 0.5728 -0.6322 3876TIP3 OH268201 4.097 0.060 0.859 -0.1785 0.3497 -0.2344 3876TIP3 H168202 4.039 0.079 0.785 1.4682 0.4022 -1.5747 3876TIP3 H268203 4.152 -0.012 0.829 0.4013 0.2410 1.0177 3877TIP3 OH268204 5.968 2.206 12.441 0.0999 0.9021 -0.2267 3877TIP3 H168205 5.925 2.268 12.499 -0.3109 -1.0128 1.6035 3877TIP3 H268206 5.896 2.160 12.397 0.3552 0.6776 -0.4133 3878TIP3 OH268207 1.498 10.645 0.712 -0.3326 -0.4189 0.5677 3878TIP3 H168208 1.421 10.679 0.757 -0.3424 -0.1564 0.3523 3878TIP3 H268209 1.518 10.710 0.645 0.2928 -0.3087 0.8515 3879TIP3 OH268210 3.129 6.540 9.999 -0.0222 0.2552 0.5645 3879TIP3 H168211 3.157 6.612 9.943 -0.2354 1.1463 1.5598 3879TIP3 H268212 3.151 6.461 9.950 1.1087 0.9780 -0.1371 3880TIP3 OH268213 6.658 4.736 2.129 0.0441 -0.4432 0.2829 3880TIP3 H168214 6.580 4.701 2.085 -0.3248 -0.3549 0.8489 3880TIP3 H268215 6.727 4.732 2.063 0.2955 -3.2073 0.5953 3881TIP3 OH268216 10.405 1.380 2.900 -0.3366 -0.2907 -0.1431 3881TIP3 H168217 10.494 1.349 2.881 -0.2340 0.3844 -0.7883 3881TIP3 H268218 10.418 1.450 2.965 -0.4825 -0.8623 0.5117 3882TIP3 OH268219 11.445 7.357 12.467 -0.1865 0.1639 -0.1173 3882TIP3 H168220 11.472 7.443 12.497 0.8943 -0.8991 2.2408 3882TIP3 H268221 11.383 7.327 12.534 -1.1497 -0.5994 -1.3123 3883TIP3 OH268222 9.989 7.681 3.702 -0.0085 -0.0204 0.1351 3883TIP3 H168223 9.992 7.641 3.789 1.7938 0.3791 0.2902 3883TIP3 H268224 9.994 7.775 3.720 -0.4821 0.1022 -0.3742 3884TIP3 OH268225 3.472 9.574 3.515 0.4581 0.3214 0.2913 3884TIP3 H168226 3.557 9.571 3.471 1.2830 -2.7525 1.8377 3884TIP3 H268227 3.473 9.656 3.564 2.0166 0.8857 -0.6115 3885TIP3 OH268228 4.260 1.596 11.433 0.1453 -0.8432 -0.7999 3885TIP3 H168229 4.246 1.622 11.524 0.9562 -0.3219 -0.8115 3885TIP3 H268230 4.289 1.505 11.439 3.3337 0.0656 -0.2231 3886TIP3 OH268231 9.525 1.909 4.146 0.3902 0.7602 0.7223 3886TIP3 H168232 9.476 1.958 4.211 0.1121 1.7284 -0.1806 3886TIP3 H268233 9.507 1.954 4.063 2.0720 0.6086 0.2273 3887TIP3 OH268234 4.844 8.076 1.734 -0.6451 -0.6583 -0.2746 3887TIP3 H168235 4.929 8.075 1.690 -0.1205 0.6779 0.6581 3887TIP3 H268236 4.845 7.997 1.788 0.2314 -0.3765 0.1378 3888TIP3 OH268237 9.687 7.000 11.243 -0.5769 0.1109 0.0993 3888TIP3 H168238 9.731 6.921 11.276 -3.3263 -1.1388 1.1208 3888TIP3 H268239 9.653 7.043 11.321 -1.7575 0.6182 -0.6739 3889TIP3 OH268240 4.633 10.869 0.919 -0.1523 -0.2947 0.1570 3889TIP3 H168241 4.625 10.952 0.965 0.0265 1.2979 -2.4812 3889TIP3 H268242 4.558 10.866 0.860 0.8875 -0.9953 -1.2119 3890TIP3 OH268243 7.790 11.184 2.886 -0.7580 0.5779 0.2398 3890TIP3 H168244 7.805 11.101 2.842 0.8503 0.8754 0.1697 3890TIP3 H268245 7.712 11.219 2.844 1.0388 1.1461 -2.9746 3891TIP3 OH268246 5.355 10.772 0.728 0.1714 0.7642 0.1885 3891TIP3 H168247 5.277 10.727 0.759 0.5085 0.8562 1.2317 3891TIP3 H268248 5.427 10.715 0.755 0.4270 0.0597 -1.8451 3892TIP3 OH268249 8.337 4.234 10.947 0.4755 0.6935 0.5157 3892TIP3 H168250 8.322 4.327 10.932 1.5420 0.7847 -0.0585 3892TIP3 H268251 8.428 4.219 10.920 0.6931 -0.2826 1.6786 3893TIP3 OH268252 10.994 2.276 12.254 0.0881 -0.6472 0.3674 3893TIP3 H168253 11.071 2.333 12.245 0.3847 -0.6985 2.3347 3893TIP3 H268254 10.929 2.316 12.196 1.3262 -0.1679 -0.7472 3894TIP3 OH268255 2.426 10.979 11.874 -0.3174 -0.2128 -0.3302 3894TIP3 H168256 2.459 10.902 11.921 -3.3464 -1.6857 -0.3944 3894TIP3 H268257 2.343 10.999 11.917 -0.9185 1.3327 -2.0991 3895TIP3 OH268258 2.596 4.789 9.350 -0.2720 -0.1763 -0.5917 3895TIP3 H168259 2.614 4.717 9.289 0.2270 -1.1262 0.6335 3895TIP3 H268260 2.683 4.824 9.372 -0.4604 0.2746 -0.5563 3896TIP3 OH268261 3.608 10.395 2.017 -0.0595 -0.2526 0.5933 3896TIP3 H168262 3.598 10.429 2.106 -2.7548 -1.3741 0.7986 3896TIP3 H268263 3.617 10.301 2.027 1.7425 -0.2226 -0.2712 3897TIP3 OH268264 6.668 4.131 0.775 -0.3604 0.1026 0.5272 3897TIP3 H168265 6.688 4.215 0.734 -3.1884 0.4112 -0.3776 3897TIP3 H268266 6.643 4.155 0.865 -0.8230 0.1948 0.3751 3898TIP3 OH268267 10.021 5.487 10.800 1.1152 0.1675 0.5071 3898TIP3 H168268 9.969 5.554 10.843 2.3454 -0.8143 3.7963 3898TIP3 H268269 9.957 5.424 10.767 0.0947 1.3311 0.1840 3899TIP3 OH268270 2.542 3.911 1.424 -0.2119 -0.2566 -0.2087 3899TIP3 H168271 2.567 3.947 1.339 1.0591 -0.1840 0.1773 3899TIP3 H268272 2.625 3.895 1.469 -0.8717 -0.0149 1.1372 3900TIP3 OH268273 5.336 3.876 10.433 0.5348 -0.1525 -0.0828 3900TIP3 H168274 5.429 3.854 10.421 0.4481 0.5265 -2.8276 3900TIP3 H268275 5.337 3.962 10.476 1.2286 0.1612 -0.6935 3901TIP3 OH268276 5.580 3.766 11.706 0.1893 -0.1757 0.6738 3901TIP3 H168277 5.665 3.735 11.673 -0.5612 -0.0332 -1.5727 3901TIP3 H268278 5.539 3.687 11.742 0.3383 -0.7710 -0.4064 3902TIP3 OH268279 10.856 5.730 1.873 -0.1508 -0.1275 -0.4057 3902TIP3 H168280 10.865 5.704 1.782 0.3372 -0.3943 -0.2837 3902TIP3 H268281 10.914 5.805 1.883 -1.0971 0.6593 -0.6029 3903TIP3 OH268282 3.047 5.933 3.126 -0.0951 -0.9929 -0.0665 3903TIP3 H168283 2.985 5.960 3.195 0.1712 -1.2320 0.2706 3903TIP3 H268284 3.005 5.858 3.085 -0.9437 0.0476 -1.1562 3904TIP3 OH268285 1.930 5.168 4.551 -0.3023 0.2830 0.1679 3904TIP3 H168286 1.888 5.117 4.620 0.8010 -0.7697 0.0959 3904TIP3 H268287 1.919 5.259 4.579 -1.1529 -0.0465 0.9743 3905TIP3 OH268288 4.660 10.814 13.137 -0.0743 0.4287 -0.1050 3905TIP3 H168289 4.748 10.798 13.102 -0.7249 -2.3461 -0.6992 3905TIP3 H268290 4.663 10.779 13.225 -0.4295 0.9275 0.1111 3906TIP3 OH268291 8.747 9.058 3.445 -0.2161 -0.1022 0.1490 3906TIP3 H168292 8.816 9.045 3.510 -0.7335 0.6026 0.8632 3906TIP3 H268293 8.670 9.015 3.482 -0.6844 0.8570 0.3206 3907TIP3 OH268294 9.915 2.960 3.394 -0.3338 0.2195 -0.2830 3907TIP3 H168295 9.990 3.015 3.417 0.3678 -1.4186 1.6246 3907TIP3 H268296 9.936 2.925 3.308 0.4423 0.8366 -0.3553 3908TIP3 OH268297 2.137 9.453 2.373 0.3918 -0.4054 -0.1675 3908TIP3 H168298 2.074 9.482 2.438 0.5863 -1.3467 0.4544 3908TIP3 H268299 2.084 9.427 2.297 -0.0892 -2.2746 0.7523 3909TIP3 OH268300 7.052 9.783 12.046 -0.1846 -0.2000 0.3068 3909TIP3 H168301 7.121 9.737 12.093 2.1227 1.9224 -0.7502 3909TIP3 H268302 7.083 9.786 11.955 -2.2855 -0.1865 -0.4716 3910TIP3 OH268303 8.110 2.867 0.800 0.3013 0.3833 -0.4135 3910TIP3 H168304 8.068 2.781 0.796 -0.6502 0.7668 0.6183 3910TIP3 H268305 8.101 2.893 0.892 -0.3323 2.0123 -0.9095 3911TIP3 OH268306 0.674 1.934 9.444 0.0482 -0.5505 0.2522 3911TIP3 H168307 0.742 1.974 9.499 -0.5082 0.3567 0.2818 3911TIP3 H268308 0.705 1.844 9.430 1.4992 -0.0204 -0.1253 3912TIP3 OH268309 8.737 9.983 12.820 -0.0541 -0.2146 -0.3240 3912TIP3 H168310 8.806 9.972 12.885 2.0396 1.2678 -2.1505 3912TIP3 H268311 8.743 10.075 12.794 -0.9012 -0.7116 -2.4940 3913TIP3 OH268312 0.402 3.681 2.839 -0.2538 0.2848 0.1851 3913TIP3 H168313 0.324 3.664 2.786 -0.8586 0.5948 0.9573 3913TIP3 H268314 0.420 3.774 2.827 -1.9337 0.9881 2.4936 3914TIP3 OH268315 8.864 5.238 11.196 -0.2393 0.4453 0.3801 3914TIP3 H168316 8.780 5.203 11.225 -0.2006 -0.7455 -0.8669 3914TIP3 H268317 8.841 5.305 11.132 -0.4224 4.5353 4.2271 3915TIP3 OH268318 10.360 0.995 0.973 0.4178 0.0981 -0.2841 3915TIP3 H168319 10.365 0.953 0.888 -1.3146 1.1109 -0.9349 3915TIP3 H268320 10.404 1.079 0.962 -0.2536 0.4508 -0.3482 3916TIP3 OH268321 3.679 9.159 1.459 0.3735 0.4229 -0.5293 3916TIP3 H168322 3.628 9.079 1.465 1.3223 -0.1332 0.4057 3916TIP3 H268323 3.629 9.215 1.400 -0.9469 -0.3707 -0.2025 3917TIP3 OH268324 1.142 3.628 11.986 0.3877 -0.0072 0.3091 3917TIP3 H168325 1.049 3.649 11.995 0.2769 -0.5269 0.4172 3917TIP3 H268326 1.188 3.698 12.033 0.0359 0.0443 0.5764 3918TIP3 OH268327 0.911 4.330 4.147 0.1502 0.0590 0.4082 3918TIP3 H168328 0.989 4.384 4.131 0.8277 -1.0792 -0.2565 3918TIP3 H268329 0.916 4.307 4.240 0.8270 -0.3291 0.2825 3919TIP3 OH268330 3.878 2.703 3.908 -0.2823 0.1594 -0.2164 3919TIP3 H168331 3.880 2.608 3.895 -0.0915 0.1363 -0.0203 3919TIP3 H268332 3.922 2.738 3.831 -0.9650 0.1275 -0.6347 3920TIP3 OH268333 5.403 0.780 1.604 -0.0581 -0.3671 -0.4966 3920TIP3 H168334 5.397 0.876 1.601 2.1885 -0.2093 -1.6043 3920TIP3 H268335 5.381 0.758 1.695 -0.1035 1.2391 -0.0887 3921TIP3 OH268336 11.420 2.069 12.581 0.0417 0.2051 -0.2549 3921TIP3 H168337 11.336 2.078 12.536 0.0289 -1.5235 -0.6220 3921TIP3 H268338 11.479 2.127 12.532 -0.4912 0.0277 -1.1409 3922TIP3 OH268339 3.485 8.956 12.800 -0.2012 0.1042 -0.0778 3922TIP3 H168340 3.419 9.005 12.849 -0.5116 -0.8684 0.4968 3922TIP3 H268341 3.437 8.920 12.725 -0.1858 -0.0967 0.0086 3923TIP3 OH268342 1.447 9.249 11.311 0.6216 -0.1177 -0.6376 3923TIP3 H168343 1.485 9.162 11.300 1.7150 0.3168 -0.3972 3923TIP3 H268344 1.403 9.245 11.395 0.6729 -0.4354 -0.6236 3924TIP3 OH268345 7.158 7.818 4.510 -0.0485 0.0147 -0.3175 3924TIP3 H168346 7.115 7.781 4.433 1.0573 0.8114 -1.3568 3924TIP3 H268347 7.145 7.754 4.579 0.0763 -1.3472 -1.5240 3925TIP3 OH268348 3.331 8.237 0.251 0.9308 0.0733 -0.4519 3925TIP3 H168349 3.287 8.313 0.291 2.0854 0.2346 0.5763 3925TIP3 H268350 3.422 8.243 0.282 1.3886 -0.9390 -1.5190 3926TIP3 OH268351 5.815 0.170 11.777 -0.3473 0.1010 0.3911 3926TIP3 H168352 5.762 0.091 11.790 0.8810 -0.8792 -0.2607 3926TIP3 H268353 5.867 0.177 11.857 -1.2185 0.9050 0.9132 3927TIP3 OH268354 2.270 0.942 0.424 0.2095 0.1824 0.2751 3927TIP3 H168355 2.227 0.956 0.508 -0.1216 0.5938 0.0418 3927TIP3 H268356 2.235 0.859 0.393 1.3496 -0.6648 1.1561 3928TIP3 OH268357 5.621 1.501 1.640 0.0808 -0.7226 -0.0109 3928TIP3 H168358 5.564 1.471 1.711 0.4915 0.4654 0.8549 3928TIP3 H268359 5.572 1.572 1.598 1.0806 0.6342 1.0460 3929TIP3 OH268360 9.644 6.709 2.151 0.0032 0.6150 0.0671 3929TIP3 H168361 9.607 6.796 2.141 -0.5016 0.5425 1.1046 3929TIP3 H268362 9.697 6.695 2.073 0.9746 2.2794 0.4006 3930TIP3 OH268363 10.163 1.745 12.152 -0.0620 -0.6056 -0.2500 3930TIP3 H168364 10.189 1.660 12.117 3.2369 -0.0462 0.5149 3930TIP3 H268365 10.231 1.805 12.122 -1.7836 1.6051 0.0300 3931TIP3 OH268366 10.496 10.362 12.156 -0.2174 0.0207 -0.6944 3931TIP3 H168367 10.472 10.450 12.126 -0.0093 0.6663 0.9536 3931TIP3 H268368 10.521 10.316 12.076 -0.7017 1.3346 -1.6399 3932TIP3 OH268369 1.137 4.505 9.212 -0.3018 0.1721 -0.4582 3932TIP3 H168370 1.068 4.459 9.162 0.3835 0.4622 -1.7157 3932TIP3 H268371 1.167 4.440 9.275 -0.8992 -0.3575 -0.7020 3933TIP3 OH268372 9.596 8.040 8.374 0.0326 -0.2363 0.1260 3933TIP3 H168373 9.550 7.962 8.343 1.1443 -0.9724 0.2713 3933TIP3 H268374 9.643 8.072 8.298 -0.0771 0.0398 0.1747 3934TIP3 OH268375 4.870 0.844 4.381 -0.1783 0.8442 -0.6021 3934TIP3 H168376 4.897 0.848 4.473 0.1001 0.9251 -0.6858 3934TIP3 H268377 4.872 0.751 4.359 -2.2309 0.6018 0.0503 3935TIP3 OH268378 0.691 1.351 0.640 -0.0351 0.0600 -0.9874 3935TIP3 H168379 0.646 1.421 0.593 0.8546 0.6584 -0.9657 3935TIP3 H268380 0.784 1.371 0.630 0.2075 -0.6651 -0.2859 3936TIP3 OH268381 3.710 6.436 9.006 -0.3182 -0.3428 -0.5299 3936TIP3 H168382 3.677 6.373 9.070 -0.7423 0.2704 -0.1306 3936TIP3 H268383 3.736 6.383 8.931 1.9423 -1.3090 0.8082 3937TIP3 OH268384 5.309 7.960 3.171 0.1748 -0.1811 0.0745 3937TIP3 H168385 5.235 7.907 3.199 0.3270 -1.2750 -1.4973 3937TIP3 H268386 5.290 7.983 3.080 -0.0762 2.8461 0.7911 3938TIP3 OH268387 0.915 7.118 2.196 0.2756 -0.3819 0.3835 3938TIP3 H168388 0.846 7.099 2.133 -2.0923 1.3944 2.2590 3938TIP3 H268389 0.893 7.066 2.274 2.3934 -1.5252 0.3083 3939TIP3 OH268390 3.832 7.991 9.497 0.1215 0.0730 0.4952 3939TIP3 H168391 3.834 8.059 9.564 0.0024 -0.0305 0.6048 3939TIP3 H268392 3.749 7.945 9.511 1.0310 -1.3197 1.6727 3940TIP3 OH268393 3.510 6.663 4.700 0.2824 0.2528 -0.1309 3940TIP3 H168394 3.546 6.735 4.648 1.2449 -0.9280 -1.1480 3940TIP3 H268395 3.575 6.647 4.768 1.1593 -1.0904 -1.2457 3941TIP3 OH268396 5.087 1.222 10.308 0.1808 0.2441 0.0255 3941TIP3 H168397 4.996 1.251 10.321 -0.6248 -2.1791 0.2694 3941TIP3 H268398 5.104 1.164 10.383 2.1355 1.0337 0.2414 3942TIP3 OH268399 5.670 2.559 4.528 0.4427 0.4028 0.4940 3942TIP3 H168400 5.712 2.630 4.478 -2.4472 1.6823 -0.3372 3942TIP3 H268401 5.670 2.484 4.469 0.9004 0.6051 0.2357 3943TIP3 OH268402 1.941 8.827 11.055 0.0663 0.0827 0.4498 3943TIP3 H168403 2.011 8.875 11.011 1.5199 -1.6461 0.7502 3943TIP3 H268404 1.861 8.874 11.030 0.9906 0.3888 -2.3543 3944TIP3 OH268405 11.519 10.317 7.926 0.3781 0.3198 0.0165 3944TIP3 H168406 11.600 10.364 7.947 1.0675 -0.3495 -1.0463 3944TIP3 H268407 11.545 10.254 7.859 -1.2995 1.0528 -1.3907 3945TIP3 OH268408 0.730 9.341 2.514 -0.3745 -0.5542 -0.0159 3945TIP3 H168409 0.743 9.436 2.510 -1.4588 -0.3055 1.5506 3945TIP3 H268410 0.795 9.305 2.454 2.6931 0.9791 2.1309 3946TIP3 OH268411 0.161 11.379 1.578 0.4714 -0.4121 0.0804 3946TIP3 H168412 0.103 11.327 1.523 -0.4346 -4.0385 3.9460 3946TIP3 H268413 0.103 11.430 1.634 1.3470 2.5444 -1.4852 3947TIP3 OH268414 8.151 11.098 11.341 -0.5323 -0.1011 0.2077 3947TIP3 H168415 8.085 11.114 11.274 1.9788 2.3152 -1.9229 3947TIP3 H268416 8.214 11.040 11.299 -0.5398 -1.2748 1.7290 3948TIP3 OH268417 10.790 8.714 1.070 -0.0155 0.2888 0.3317 3948TIP3 H168418 10.759 8.764 1.146 2.2322 1.1296 0.7673 3948TIP3 H268419 10.733 8.637 1.067 -2.4013 1.9363 0.7422 3949TIP3 OH268420 9.231 8.160 1.098 -0.2589 0.1015 0.5691 3949TIP3 H168421 9.245 8.243 1.142 -0.2023 -0.2328 1.1861 3949TIP3 H268422 9.287 8.164 1.021 -0.3521 0.6821 0.5254 3950TIP3 OH268423 0.853 4.239 9.822 -0.7358 -0.1434 0.2913 3950TIP3 H168424 0.796 4.186 9.767 0.7185 -2.1078 0.5851 3950TIP3 H268425 0.941 4.217 9.794 -0.0362 1.5613 0.9906 3951TIP3 OH268426 4.898 2.380 12.514 -0.2632 0.1227 0.0122 3951TIP3 H168427 4.903 2.362 12.608 1.8785 -2.3573 -0.4463 3951TIP3 H268428 4.971 2.440 12.497 1.4419 -1.9703 -0.4486 3952TIP3 OH268429 1.186 4.389 1.104 0.5423 -0.1536 -1.6420 3952TIP3 H168430 1.124 4.459 1.125 0.2655 -0.8153 -0.0534 3952TIP3 H268431 1.264 4.434 1.073 0.2889 0.8650 -0.8563 3953TIP3 OH268432 11.142 10.614 3.675 0.1916 0.8602 -0.1638 3953TIP3 H168433 11.108 10.701 3.653 2.5354 1.8728 -0.0022 3953TIP3 H268434 11.224 10.606 3.626 0.6136 -0.7927 0.7285 3954TIP3 OH268435 5.555 11.439 0.558 -0.5724 -0.7335 -0.2974 3954TIP3 H168436 5.564 11.424 0.464 0.6689 -0.9364 -0.1604 3954TIP3 H268437 5.462 11.455 0.571 -0.5546 0.7843 -1.7748 3955TIP3 OH268438 10.285 5.927 8.898 -0.2011 0.4598 0.3056 3955TIP3 H168439 10.357 5.873 8.867 -0.0259 0.8193 0.0850 3955TIP3 H268440 10.328 6.000 8.943 -0.2908 2.3580 -2.4730 3956TIP3 OH268441 5.136 11.727 12.872 -0.4687 -0.1332 -0.1319 3956TIP3 H168442 5.056 11.675 12.870 -0.1588 -0.7738 1.8677 3956TIP3 H268443 5.201 11.671 12.914 1.0071 0.4449 -1.5140 3957TIP3 OH268444 0.774 5.444 8.488 0.2094 -0.1364 0.0569 3957TIP3 H168445 0.771 5.353 8.518 0.7041 -0.0506 0.3796 3957TIP3 H268446 0.710 5.448 8.417 -0.1962 -0.6117 0.3820 3958TIP3 OH268447 4.488 4.598 0.313 -0.4325 -0.1050 0.4168 3958TIP3 H168448 4.487 4.674 0.371 -1.2500 3.1896 -3.4548 3958TIP3 H268449 4.573 4.603 0.268 0.0155 -2.3105 0.8688 3959TIP3 OH268450 3.073 8.802 8.803 0.5772 0.0711 -1.0676 3959TIP3 H168451 3.087 8.716 8.843 1.2778 -0.5094 -2.5176 3959TIP3 H268452 3.038 8.783 8.716 1.8654 1.2063 -1.8641 3960TIP3 OH268453 8.713 0.773 8.862 -0.2505 0.1052 0.2262 3960TIP3 H168454 8.644 0.710 8.883 0.1089 -0.6152 -0.6859 3960TIP3 H268455 8.794 0.728 8.888 -0.0959 0.8784 1.1387 3961TIP3 OH268456 11.773 9.676 1.665 0.0470 -0.1182 0.2141 3961TIP3 H168457 11.848 9.677 1.604 0.3567 2.1374 0.5271 3961TIP3 H268458 11.703 9.720 1.616 -1.3300 -2.6725 -0.2725 3962TIP3 OH268459 9.565 10.785 0.224 -0.0927 -0.2479 0.0489 3962TIP3 H168460 9.477 10.824 0.220 -0.0167 -0.0250 0.4917 3962TIP3 H268461 9.619 10.845 0.172 -0.2615 -0.5579 -0.4937 3963TIP3 OH268462 7.862 6.157 13.216 -0.3712 0.1702 -0.0110 3963TIP3 H168463 7.926 6.164 13.145 -0.8329 0.8081 -0.3799 3963TIP3 H268464 7.801 6.088 13.187 -0.1659 -0.0524 0.0868 3964TIP3 OH268465 6.173 9.791 1.364 -0.6846 0.0303 -0.3135 3964TIP3 H168466 6.099 9.846 1.388 -0.2976 -0.4291 2.1617 3964TIP3 H268467 6.139 9.702 1.366 -0.3190 -0.1101 -0.1897 3965TIP3 OH268468 6.686 2.969 9.647 -0.0481 -0.0536 -0.3526 3965TIP3 H168469 6.721 2.914 9.576 -1.8431 -0.0354 -1.3342 3965TIP3 H268470 6.753 2.967 9.715 0.1111 -3.2644 -0.4379 3966TIP3 OH268471 0.354 3.859 1.296 -0.1918 -0.4449 0.1407 3966TIP3 H168472 0.361 3.905 1.380 2.1619 2.6486 -1.5478 3966TIP3 H268473 0.298 3.915 1.242 -1.7095 -2.4089 -0.4574 3967TIP3 OH268474 5.751 1.947 9.980 0.1891 -0.8644 -0.2081 3967TIP3 H168475 5.727 1.965 10.071 -0.1243 0.6311 -0.5633 3967TIP3 H268476 5.802 2.024 9.953 1.6879 -2.0176 -0.8184 3968TIP3 OH268477 0.235 2.773 0.712 -0.1773 0.6706 0.2426 3968TIP3 H168478 0.284 2.691 0.711 0.4673 1.0193 1.0185 3968TIP3 H268479 0.145 2.748 0.731 -0.1413 0.0777 -0.3691 3969TIP3 OH268480 5.486 2.147 3.771 0.0917 -0.1527 -0.8245 3969TIP3 H168481 5.554 2.097 3.725 -0.0904 -1.3308 0.1330 3969TIP3 H268482 5.407 2.132 3.719 -0.1415 -1.5890 -0.1115 3970TIP3 OH268483 11.505 0.680 11.879 -0.3978 0.3435 -0.6406 3970TIP3 H168484 11.461 0.659 11.961 -0.1614 0.8387 -0.3770 3970TIP3 H268485 11.463 0.760 11.849 0.0781 0.6318 -0.5624 3971TIP3 OH268486 7.371 5.594 3.822 0.0629 -0.4931 0.1801 3971TIP3 H168487 7.405 5.644 3.748 -0.4133 -0.5411 -0.0773 3971TIP3 H268488 7.402 5.641 3.900 0.7205 -0.5452 -0.0440 3972TIP3 OH268489 2.894 2.971 1.220 0.0371 0.1551 0.0182 3972TIP3 H168490 2.857 2.890 1.186 -2.9456 1.2420 0.3144 3972TIP3 H268491 2.864 3.038 1.160 1.9450 1.1548 0.1070 3973TIP3 OH268492 3.491 7.642 11.887 0.6987 -0.0706 0.0241 3973TIP3 H168493 3.519 7.733 11.895 1.2345 -0.2507 0.2674 3973TIP3 H268494 3.423 7.632 11.954 0.2869 0.2807 -0.3376 3974TIP3 OH268495 0.569 5.512 9.829 -0.5121 0.1560 0.2468 3974TIP3 H168496 0.596 5.603 9.843 1.0446 -0.1023 -0.7251 3974TIP3 H268497 0.652 5.463 9.824 -1.2939 -1.2130 0.1467 3975TIP3 OH268498 9.073 7.941 0.222 0.5867 -0.1338 -0.3391 3975TIP3 H168499 9.086 7.879 0.293 0.1081 -2.1328 -1.8748 3975TIP3 H268500 8.985 7.976 0.236 0.9946 0.4923 0.7373 3976TIP3 OH268501 10.150 4.808 7.879 -0.2527 -0.2453 0.0319 3976TIP3 H168502 10.122 4.854 7.800 -1.2329 1.2436 1.1924 3976TIP3 H268503 10.183 4.724 7.847 1.0230 0.9737 -2.1096 3977TIP3 OH268504 1.055 10.935 13.088 -0.2895 0.1139 -0.0628 3977TIP3 H168505 1.020 11.010 13.136 1.3510 1.0642 -0.3002 3977TIP3 H268506 1.070 10.968 12.999 -1.1714 -0.9996 -0.6540 3978TIP3 OH268507 3.943 3.805 4.201 -0.4942 0.5974 0.7644 3978TIP3 H168508 3.875 3.862 4.166 -1.8144 0.0853 2.3784 3978TIP3 H268509 3.940 3.727 4.145 -0.2814 1.1087 0.0127 3979TIP3 OH268510 11.223 0.501 3.672 0.3484 -0.0833 -0.4709 3979TIP3 H168511 11.202 0.408 3.679 1.8705 -0.4430 -0.4689 3979TIP3 H268512 11.202 0.537 3.759 -1.7353 -0.0563 -0.9142 3980TIP3 OH268513 9.962 4.094 11.193 0.0635 -0.2187 -0.7107 3980TIP3 H168514 9.918 4.177 11.178 2.0770 0.9712 -0.4773 3980TIP3 H268515 9.934 4.038 11.121 -3.1079 -0.1899 0.3564 3981TIP3 OH268516 8.991 11.576 3.378 0.5094 -0.1014 -0.7083 3981TIP3 H168517 9.084 11.594 3.367 0.6987 0.2439 1.2133 3981TIP3 H268518 8.986 11.481 3.387 0.9765 0.0163 1.2978 3982TIP3 OH268519 3.387 3.606 2.481 0.0599 -0.0183 -0.1939 3982TIP3 H168520 3.294 3.585 2.479 0.0500 -0.1274 -3.2461 3982TIP3 H268521 3.394 3.681 2.540 -2.4940 1.9321 -2.1086 3983TIP3 OH268522 0.589 0.831 0.097 -0.2952 0.0382 0.4406 3983TIP3 H168523 0.627 0.750 0.063 -0.2288 0.6511 -1.0490 3983TIP3 H268524 0.662 0.892 0.102 -0.4979 0.2623 0.6965 3984TIP3 OH268525 6.786 4.757 2.375 -0.1837 -0.9099 0.2221 3984TIP3 H168526 6.736 4.695 2.428 0.1977 -1.8067 -0.4581 3984TIP3 H268527 6.740 4.760 2.291 -0.0462 -0.4590 0.1578 3985TIP3 OH268528 4.151 2.002 9.989 -0.4371 0.4714 -0.0983 3985TIP3 H168529 4.137 2.096 9.979 0.5942 0.7421 0.8114 3985TIP3 H268530 4.218 1.995 10.057 -2.2416 -1.0108 1.6345 3986TIP3 OH268531 10.460 2.975 2.676 0.0084 0.1759 0.3063 3986TIP3 H168532 10.533 3.004 2.730 0.3658 0.1560 -0.1624 3986TIP3 H268533 10.488 2.890 2.642 0.2064 0.6342 -0.7061 3987TIP3 OH268534 0.706 5.174 8.499 -0.3027 -0.2086 -0.4189 3987TIP3 H168535 0.788 5.126 8.491 0.6890 1.1783 0.9502 3987TIP3 H268536 0.645 5.127 8.441 1.4414 -1.2405 -1.5062 3988TIP3 OH268537 2.734 9.256 1.089 0.2764 0.2422 -0.0354 3988TIP3 H168538 2.691 9.295 1.165 1.9549 1.0827 0.5298 3988TIP3 H268539 2.696 9.168 1.083 -3.3495 1.7302 -1.1582 3989TIP3 OH268540 9.303 11.537 1.102 0.1013 -0.2853 -0.6384 3989TIP3 H168541 9.331 11.600 1.037 -1.4044 0.8582 -0.2212 3989TIP3 H268542 9.274 11.589 1.177 -2.9701 -1.2993 -0.9768 3990TIP3 OH268543 11.286 0.451 2.311 -0.4318 -0.2650 0.9157 3990TIP3 H168544 11.245 0.365 2.308 -1.9058 0.3872 1.5868 3990TIP3 H268545 11.279 0.478 2.403 -0.1472 0.6465 0.6798 3991TIP3 OH268546 3.476 6.087 2.064 -0.2107 -0.1825 -0.5037 3991TIP3 H168547 3.541 6.097 2.133 -0.2479 0.0828 -0.5049 3991TIP3 H268548 3.437 6.001 2.080 -0.8823 0.2680 0.3875 3992TIP3 OH268549 9.220 3.678 0.463 0.3174 -0.5368 -0.5311 3992TIP3 H168550 9.298 3.635 0.497 0.4363 0.4485 0.5151 3992TIP3 H268551 9.151 3.611 0.468 1.0567 -1.3820 -1.3746 3993TIP3 OH268552 1.200 5.265 2.376 0.0506 -0.4011 -0.7603 3993TIP3 H168553 1.191 5.310 2.461 1.0724 -1.1775 -0.2202 3993TIP3 H268554 1.187 5.334 2.311 1.8986 0.7746 0.0505 3994TIP3 OH268555 2.267 6.221 10.038 -0.5465 -0.0372 0.6442 3994TIP3 H168556 2.178 6.185 10.029 -0.6091 0.2319 0.1594 3994TIP3 H268557 2.311 6.195 9.957 -0.0033 -0.6495 1.1223 3995TIP3 OH268558 3.103 6.785 12.868 0.1646 0.0008 -0.1912 3995TIP3 H168559 3.178 6.808 12.923 -0.5347 0.8215 0.4498 3995TIP3 H268560 3.129 6.812 12.780 0.2770 1.1341 0.1702 3996TIP3 OH268561 6.311 6.473 3.486 -0.2710 0.2155 -0.3205 3996TIP3 H168562 6.328 6.427 3.403 -0.3031 -0.4669 0.0406 3996TIP3 H268563 6.216 6.468 3.496 -0.1008 -1.8532 0.9266 3997TIP3 OH268564 8.399 9.269 1.691 0.4173 0.2478 -0.4283 3997TIP3 H168565 8.316 9.263 1.644 0.7979 0.5787 -1.1534 3997TIP3 H268566 8.421 9.362 1.689 0.6515 0.2083 0.0477 3998TIP3 OH268567 3.622 10.506 12.042 0.1838 -0.2641 0.0870 3998TIP3 H168568 3.715 10.483 12.043 0.0163 -0.9628 0.0824 3998TIP3 H268569 3.621 10.600 12.021 0.8382 -0.5277 -1.2711 3999TIP3 OH268570 2.283 6.900 2.299 0.0718 0.0204 -0.4043 3999TIP3 H168571 2.375 6.923 2.283 0.2378 0.3557 0.9100 3999TIP3 H268572 2.285 6.848 2.379 -0.7963 -0.8053 -0.8985 4000TIP3 OH268573 11.600 2.272 12.576 -0.2962 0.1416 -0.1552 4000TIP3 H168574 11.528 2.315 12.622 1.2152 3.3087 -0.4102 4000TIP3 H268575 11.679 2.308 12.617 1.1029 0.4535 -2.8833 4001TIP3 OH268576 9.817 11.732 10.772 -0.1657 -0.2649 0.4985 4001TIP3 H168577 9.806 11.651 10.823 0.2690 0.7047 2.1958 4001TIP3 H268578 9.786 11.801 10.830 -1.6748 0.7154 -1.3671 4002TIP3 OH268579 3.134 5.558 9.407 -0.6975 -0.2880 0.5532 4002TIP3 H168580 3.043 5.572 9.380 -0.8166 -0.3802 0.9017 4002TIP3 H268581 3.165 5.487 9.351 -0.4503 0.5587 -0.4244 4003TIP3 OH268582 10.479 11.260 11.144 -0.2936 -0.6470 -0.6112 4003TIP3 H168583 10.432 11.208 11.078 0.2351 -2.9982 0.7617 4003TIP3 H268584 10.566 11.221 11.148 0.7731 1.5546 -0.7682 4004TIP3 OH268585 6.471 7.338 4.857 -0.2570 -0.5936 0.3950 4004TIP3 H168586 6.391 7.384 4.881 0.1686 -0.4676 1.6101 4004TIP3 H268587 6.537 7.407 4.849 0.2259 -0.9048 1.5506 4005TIP3 OH268588 8.839 4.673 3.064 -0.5575 -0.5381 0.1184 4005TIP3 H168589 8.856 4.626 3.145 1.0086 -0.2717 -0.0258 4005TIP3 H268590 8.823 4.605 2.999 -1.3330 -0.7622 0.5301 4006TIP3 OH268591 3.910 3.137 0.039 -0.4516 -0.5612 0.7143 4006TIP3 H168592 3.981 3.077 0.061 -0.5679 -0.7325 0.6266 4006TIP3 H268593 3.831 3.093 0.069 -0.5657 -0.5858 0.3799 4007TIP3 OH268594 0.072 4.255 4.482 -0.2394 -0.0576 0.3076 4007TIP3 H168595 0.159 4.237 4.517 -0.9539 -0.4620 1.9696 4007TIP3 H268596 0.051 4.343 4.515 -0.6756 -0.1842 0.3705 4008TIP3 OH268597 2.786 10.957 9.715 -0.1659 -0.4493 -0.2687 4008TIP3 H168598 2.782 10.862 9.730 -0.3599 -0.1465 1.9064 4008TIP3 H268599 2.879 10.976 9.707 -0.1871 -0.9945 -2.2522 4009TIP3 OH268600 1.403 7.522 2.029 0.5208 -0.1717 0.9638 4009TIP3 H168601 1.479 7.539 2.084 1.3585 -0.7772 0.0192 4009TIP3 H268602 1.365 7.608 2.012 1.7540 0.2792 0.3844 4010TIP3 OH268603 11.380 3.430 1.498 0.0239 -0.0201 -0.1491 4010TIP3 H168604 11.379 3.338 1.473 0.6526 -0.4450 1.2989 4010TIP3 H268605 11.472 3.455 1.495 -0.1315 0.5337 -0.4074 4011TIP3 OH268606 8.138 9.411 1.848 0.4614 -0.7848 0.1604 4011TIP3 H168607 8.044 9.418 1.831 0.7013 -0.8448 -1.2743 4011TIP3 H268608 8.149 9.326 1.890 -0.0176 -1.1882 -0.5256 4012TIP3 OH268609 4.195 5.067 0.545 0.1194 -0.5350 -0.4502 4012TIP3 H168610 4.243 5.143 0.578 1.2523 -0.8539 -1.2772 4012TIP3 H268611 4.228 4.993 0.597 -0.7348 -0.5183 0.1275 4013TIP3 OH268612 11.200 1.857 0.273 -0.3835 -0.6207 -0.1923 4013TIP3 H168613 11.206 1.762 0.283 -0.8845 -0.6183 0.1530 4013TIP3 H268614 11.165 1.888 0.356 2.5035 0.1790 0.8677 4014TIP3 OH268615 2.585 5.118 0.276 -0.2688 0.5721 -0.3466 4014TIP3 H168616 2.530 5.040 0.285 -1.2001 0.9599 -2.1586 4014TIP3 H268617 2.587 5.134 0.182 0.7195 2.1712 -0.0794 4015TIP3 OH268618 8.235 5.760 11.847 -0.1094 0.7781 0.0404 4015TIP3 H168619 8.205 5.670 11.834 -0.0853 0.4780 1.7761 4015TIP3 H268620 8.176 5.813 11.793 0.2733 -0.3024 -1.5110 4016TIP3 OH268621 6.728 4.851 9.445 0.2553 0.5381 0.1892 4016TIP3 H168622 6.763 4.814 9.526 -0.2998 -0.1028 0.1444 4016TIP3 H268623 6.640 4.882 9.469 -0.6515 -1.2982 -0.5634 4017TIP3 OH268624 9.517 11.390 1.237 0.0677 -0.5710 -0.0688 4017TIP3 H168625 9.586 11.443 1.276 0.4423 -0.3289 -1.0193 4017TIP3 H268626 9.457 11.453 1.197 -1.0973 -0.7484 1.3462 4018TIP3 OH268627 10.164 10.341 10.684 0.6799 -0.1048 0.0741 4018TIP3 H168628 10.173 10.346 10.589 0.1411 1.5568 0.0837 4018TIP3 H268629 10.212 10.261 10.708 1.2450 -0.2917 -1.5249 4019TIP3 OH268630 8.625 7.884 0.834 0.1952 -0.1369 -0.1031 4019TIP3 H168631 8.655 7.861 0.922 -1.4528 -0.1356 0.4971 4019TIP3 H268632 8.683 7.956 0.807 -0.4922 1.2032 1.7978 4020TIP3 OH268633 6.249 10.075 10.138 0.1513 -0.7397 -0.1918 4020TIP3 H168634 6.202 10.142 10.088 1.3844 -0.9622 -1.7325 4020TIP3 H268635 6.181 10.018 10.173 -0.7689 -0.9875 -2.2404 4021TIP3 OH268636 8.720 7.787 13.149 -0.2540 -0.0200 -0.4967 4021TIP3 H168637 8.701 7.812 13.059 -0.8541 0.9757 -0.1110 4021TIP3 H268638 8.801 7.832 13.170 -0.6548 0.5878 -0.2186 4022TIP3 OH268639 0.302 9.111 2.269 -0.1693 -0.0829 -0.1753 4022TIP3 H168640 0.347 9.133 2.351 -0.1420 -1.9438 0.3724 4022TIP3 H268641 0.246 9.186 2.250 0.3438 0.6692 1.1769 4023TIP3 OH268642 5.523 1.811 3.729 -0.6137 0.6451 -0.4637 4023TIP3 H168643 5.583 1.801 3.803 -2.2671 0.8890 0.9552 4023TIP3 H268644 5.578 1.846 3.659 0.9662 0.5566 0.6777 4024TIP3 OH268645 4.782 11.721 3.252 0.4627 0.0897 -0.4521 4024TIP3 H168646 4.774 11.626 3.264 -1.9518 0.3796 0.7370 4024TIP3 H268647 4.823 11.752 3.332 0.9194 0.1061 -0.6885 4025TIP3 OH268648 3.621 8.848 11.037 -0.1441 0.8888 -0.1590 4025TIP3 H168649 3.699 8.826 10.987 -0.7381 -0.0278 -0.7177 4025TIP3 H268650 3.548 8.820 10.981 -0.8270 -0.4480 1.3370 4026TIP3 OH268651 6.047 3.897 10.094 0.3744 -0.3758 -0.0460 4026TIP3 H168652 6.115 3.849 10.141 0.3232 0.2894 0.7418 4026TIP3 H268653 5.991 3.829 10.057 1.1961 -0.9262 -0.3115 4027TIP3 OH268654 5.122 5.376 2.750 -0.1451 0.5446 -0.0987 4027TIP3 H168655 5.115 5.468 2.774 1.6047 0.6620 0.0794 4027TIP3 H268656 5.216 5.360 2.741 -0.4633 -0.9525 -1.2176 4028TIP3 OH268657 5.026 1.760 12.276 0.0988 0.5014 0.1442 4028TIP3 H168658 4.947 1.748 12.330 0.2837 -0.7812 0.1742 4028TIP3 H268659 5.014 1.845 12.234 -1.0730 0.5446 0.5208 4029TIP3 OH268660 7.515 9.700 10.937 -0.3323 0.2203 -0.2957 4029TIP3 H168661 7.571 9.739 10.870 -1.7051 0.0931 -1.5679 4029TIP3 H268662 7.452 9.769 10.959 -0.0403 0.1810 0.7065 4030TIP3 OH268663 0.726 4.981 0.363 -0.3275 -0.0231 -0.3286 4030TIP3 H168664 0.702 4.995 0.454 -3.5300 -1.1594 -0.8693 4030TIP3 H268665 0.667 4.912 0.333 1.3577 -0.4562 -2.9905 4031TIP3 OH268666 11.146 7.208 11.867 -0.2116 0.3172 -0.0890 4031TIP3 H168667 11.145 7.132 11.924 -1.4743 1.2039 1.1296 4031TIP3 H268668 11.146 7.171 11.778 3.3507 -1.1186 0.3146 4032TIP3 OH268669 7.199 3.564 2.456 -0.9142 0.2591 0.5227 4032TIP3 H168670 7.198 3.612 2.373 0.9172 -0.1952 0.1762 4032TIP3 H268671 7.184 3.473 2.431 0.4265 0.0099 0.5678 4033TIP3 OH268672 2.691 8.220 2.935 -0.0483 0.2093 -0.1309 4033TIP3 H168673 2.753 8.148 2.921 -0.2465 -0.1005 0.5449 4033TIP3 H268674 2.743 8.287 2.980 -0.4668 -0.5079 1.4824 4034TIP3 OH268675 4.435 11.675 -0.021 -0.1615 0.0516 0.3837 4034TIP3 H168676 4.389 11.605 0.025 0.7000 -0.3980 0.5915 4034TIP3 H268677 4.396 11.756 0.013 -0.1481 -0.2970 1.2661 4035TIP3 OH268678 0.429 2.654 2.694 -0.6479 0.0589 0.1661 4035TIP3 H168679 0.364 2.709 2.650 1.4051 3.0807 0.6814 4035TIP3 H268680 0.382 2.618 2.769 -2.4710 -0.1751 -1.0205 4036TIP3 OH268681 7.620 6.627 0.964 -0.1238 0.6748 0.3524 4036TIP3 H168682 7.616 6.574 0.884 4.1597 0.8873 -0.2424 4036TIP3 H268683 7.576 6.574 1.030 0.4898 -1.8529 -1.1041 4037TIP3 OH268684 11.424 2.349 0.398 0.1563 -0.3662 -0.2001 4037TIP3 H168685 11.349 2.289 0.396 -0.5324 0.4885 -0.3214 4037TIP3 H268686 11.387 2.435 0.417 0.8473 0.4584 -2.2661 4038TIP3 OH268687 4.683 2.656 11.815 0.8415 0.0101 0.7275 4038TIP3 H168688 4.736 2.604 11.755 -0.3197 1.4822 -1.7170 4038TIP3 H268689 4.614 2.693 11.760 0.6523 2.7751 2.6456 4039TIP3 OH268690 1.856 10.902 9.536 -0.7472 0.5671 0.2914 4039TIP3 H168691 1.938 10.898 9.587 -1.1032 -0.6892 0.8130 4039TIP3 H268692 1.883 10.888 9.446 -0.2740 1.2416 0.3216 4040TIP3 OH268693 1.154 8.443 12.210 -0.4449 0.2005 -0.2511 4040TIP3 H168694 1.112 8.358 12.195 -1.2371 0.3252 1.0711 4040TIP3 H268695 1.221 8.449 12.142 -0.6381 -1.3040 -0.6144 4041TIP3 OH268696 9.575 2.829 4.173 -0.3932 -0.5502 0.4407 4041TIP3 H168697 9.504 2.776 4.137 1.0562 -1.8633 -0.6098 4041TIP3 H268698 9.637 2.765 4.209 1.5176 0.3642 -1.0658 4042TIP3 OH268699 10.862 7.686 4.428 0.1928 -0.6348 -0.0308 4042TIP3 H168700 10.830 7.640 4.350 2.4821 -0.9625 -0.8546 4042TIP3 H268701 10.886 7.773 4.396 -0.2235 -0.2728 0.6310 4043TIP3 OH268702 1.934 2.248 10.653 0.4843 -0.5893 -0.0535 4043TIP3 H168703 1.931 2.202 10.737 -2.3578 -0.1293 0.1952 4043TIP3 H268704 1.969 2.184 10.592 1.7631 -1.2341 1.2970 4044TIP3 OH268705 6.726 8.558 1.748 0.1439 -0.0455 0.0505 4044TIP3 H168706 6.639 8.531 1.719 0.8897 -2.1999 -0.3203 4044TIP3 H268707 6.725 8.547 1.843 -0.4121 1.3638 0.2407 4045TIP3 OH268708 5.946 4.438 11.976 0.2770 -0.1294 -0.1633 4045TIP3 H168709 5.942 4.519 12.027 -0.4463 -0.3204 0.0871 4045TIP3 H268710 5.945 4.467 11.885 -0.5492 0.1228 -0.0791 4046TIP3 OH268711 8.366 1.595 4.131 -1.0754 0.2601 -0.2517 4046TIP3 H168712 8.418 1.672 4.107 -0.3977 0.5717 1.9965 4046TIP3 H268713 8.285 1.632 4.167 0.0267 0.1083 2.6376 4047TIP3 OH268714 2.177 0.066 11.052 -0.1956 -0.1900 0.1388 4047TIP3 H168715 2.093 0.021 11.041 0.2988 -1.0336 -0.3497 4047TIP3 H268716 2.218 0.023 11.127 -0.1132 0.0842 0.2513 4048TIP3 OH268717 0.151 7.571 12.694 0.2551 -0.2547 -0.4677 4048TIP3 H168718 0.100 7.507 12.644 -0.8173 0.7150 -0.6584 4048TIP3 H268719 0.202 7.518 12.755 0.1517 -1.3446 -1.2956 4049TIP3 OH268720 6.973 0.044 12.804 -0.3841 -0.3395 -0.1756 4049TIP3 H168721 6.960 0.115 12.866 -0.4611 0.0710 -0.6507 4049TIP3 H268722 6.998 0.088 12.722 1.0443 -0.9379 -0.0880 4050TIP3 OH268723 3.141 7.652 9.941 0.1232 0.0042 -0.0300 4050TIP3 H168724 3.187 7.723 9.896 -0.9130 -0.7027 -2.3586 4050TIP3 H268725 3.208 7.585 9.954 0.3495 0.0187 -1.0345 4051TIP3 OH268726 7.811 10.629 12.059 0.0588 -0.4479 0.1069 4051TIP3 H168727 7.730 10.600 12.101 -0.5121 2.4454 1.2439 4051TIP3 H268728 7.783 10.690 11.992 1.2480 1.3417 1.1468 4052TIP3 OH268729 7.733 1.381 11.874 0.5743 0.2480 -0.2179 4052TIP3 H168730 7.665 1.447 11.886 0.2712 -0.0244 -0.4150 4052TIP3 H268731 7.731 1.330 11.955 0.2598 -0.0164 -0.3904 4053TIP3 OH268732 7.018 5.911 10.630 -0.8150 0.4220 -0.1946 4053TIP3 H168733 7.030 5.838 10.691 -1.9723 0.2893 -0.1194 4053TIP3 H268734 6.927 5.937 10.641 -0.4819 1.7162 -0.4191 4054TIP3 OH268735 10.370 10.684 1.689 0.1035 -0.5908 0.0690 4054TIP3 H168736 10.310 10.749 1.727 -0.4773 -1.4822 0.7109 4054TIP3 H268737 10.435 10.737 1.642 0.3318 0.5088 1.5405 4055TIP3 OH268738 0.220 6.160 4.219 -0.0814 0.2875 0.3076 4055TIP3 H168739 0.209 6.093 4.287 -1.9481 0.9410 0.6905 4055TIP3 H268740 0.299 6.208 4.247 -0.2221 -0.1045 1.4590 4056TIP3 OH268741 7.690 9.858 11.263 0.2518 0.8692 0.2698 4056TIP3 H168742 7.657 9.774 11.295 1.1634 -1.2920 -3.7545 4056TIP3 H268743 7.619 9.893 11.209 0.6471 1.5966 0.2092 4057TIP3 OH268744 9.066 10.925 10.025 0.2512 0.4226 -0.3728 4057TIP3 H168745 9.139 10.918 9.964 0.2786 -0.8156 -0.2158 4057TIP3 H268746 9.028 11.011 10.007 0.9184 0.5207 -1.3794 4058TIP3 OH268747 7.339 11.733 11.486 -0.5611 -0.6838 -0.3036 4058TIP3 H168748 7.243 11.739 11.482 -0.6407 -0.7170 0.9796 4058TIP3 H268749 7.355 11.642 11.513 -0.2378 -0.3142 0.7916 4059TIP3 OH268750 8.652 1.814 12.479 -0.1062 -0.4487 -0.3110 4059TIP3 H168751 8.651 1.826 12.574 1.1029 0.9993 -0.4487 4059TIP3 H268752 8.565 1.843 12.451 -0.7791 -1.6854 0.4113 4060TIP3 OH268753 1.061 8.898 9.848 0.4640 0.7180 0.3238 4060TIP3 H168754 1.113 8.824 9.879 -0.9035 -1.5684 -2.4197 4060TIP3 H268755 1.111 8.935 9.775 -0.9717 -0.6226 -1.4235 4061TIP3 OH268756 6.357 2.335 11.600 -0.1605 -0.3161 -0.4007 4061TIP3 H168757 6.385 2.348 11.509 2.8400 0.9338 0.5522 4061TIP3 H268758 6.438 2.310 11.645 -1.4638 -0.3637 2.0243 4062TIP3 OH268759 5.062 11.771 3.327 -0.7555 0.3316 -0.1583 4062TIP3 H168760 5.031 11.701 3.269 -1.4823 -1.9922 2.7916 4062TIP3 H268761 5.131 11.730 3.379 -0.4355 2.1857 0.9552 4063TIP3 OH268762 4.103 11.310 12.019 0.0789 0.0298 -0.4093 4063TIP3 H168763 4.110 11.266 11.934 -0.4441 0.1942 -0.5427 4063TIP3 H268764 4.171 11.270 12.073 -0.7579 -1.3508 -0.3443 4064TIP3 OH268765 9.586 10.084 11.776 -0.1097 0.1361 -0.5363 4064TIP3 H168766 9.677 10.057 11.786 0.2035 1.3448 0.1317 4064TIP3 H268767 9.549 10.077 11.864 -0.5346 0.1049 -0.7125 4065TIP3 OH268768 0.294 11.509 1.373 0.3751 -0.3951 0.2154 4065TIP3 H168769 0.232 11.498 1.302 -0.1368 0.9895 0.4038 4065TIP3 H268770 0.264 11.448 1.441 -0.6050 0.0203 0.1775 4066TIP3 OH268771 8.713 7.737 1.356 -0.7265 0.3167 0.3773 4066TIP3 H168772 8.628 7.782 1.358 -1.3104 -0.6762 -0.7975 4066TIP3 H268773 8.704 7.671 1.287 1.1160 0.4095 -0.0170 4067TIP3 OH268774 10.501 6.791 10.443 0.0504 -0.1037 0.5627 4067TIP3 H168775 10.469 6.724 10.382 -3.8251 2.7311 -0.9412 4067TIP3 H268776 10.595 6.796 10.426 -0.2799 -1.9586 -2.6401 4068TIP3 OH268777 0.978 1.227 8.942 -0.3946 0.2671 0.0735 4068TIP3 H168778 0.935 1.153 8.899 -0.2301 -0.4998 1.1740 4068TIP3 H268779 0.982 1.295 8.875 -0.5817 -0.7060 -0.9559 4069TIP3 OH268780 7.453 6.667 1.313 -0.3205 0.0083 0.3891 4069TIP3 H168781 7.438 6.603 1.244 -1.7967 -0.5450 1.1818 4069TIP3 H268782 7.402 6.636 1.387 0.8065 0.8607 1.5848 4070TIP3 OH268783 3.911 5.054 0.476 -0.1436 -0.3077 -0.1432 4070TIP3 H168784 4.003 5.075 0.492 -0.3066 0.9889 -0.7274 4070TIP3 H268785 3.911 4.960 0.456 1.5804 0.2476 -3.6004 4071TIP3 OH268786 11.369 4.077 11.331 -0.2801 -0.9757 -0.2316 4071TIP3 H168787 11.361 4.035 11.245 1.0110 0.7044 -1.2546 4071TIP3 H268788 11.427 4.020 11.380 1.0395 -0.7113 -1.4158 4072TIP3 OH268789 1.123 7.180 8.483 -0.4609 -0.4935 0.8103 4072TIP3 H168790 1.098 7.089 8.469 -0.4036 -0.2932 -0.7074 4072TIP3 H268791 1.191 7.196 8.418 -3.1471 1.7349 -1.6947 4073TIP3 OH268792 7.038 1.960 12.677 0.2467 -0.2005 0.3815 4073TIP3 H168793 7.001 1.880 12.714 -0.4538 0.0421 0.2127 4073TIP3 H268794 7.038 1.945 12.582 1.0657 -0.4013 0.4016 4074TIP3 OH268795 2.083 7.816 9.077 -0.1035 0.1876 -0.2731 4074TIP3 H168796 2.096 7.781 9.165 0.7816 0.8151 -0.1389 4074TIP3 H268797 2.171 7.846 9.050 -0.6754 1.6259 -0.6503 4075TIP3 OH268798 3.316 2.480 13.070 0.3019 0.3009 0.6320 4075TIP3 H168799 3.309 2.386 13.056 -0.1048 0.2311 1.2750 4075TIP3 H268800 3.349 2.514 12.987 1.7806 -0.5682 0.8313 4076TIP3 OH268801 3.599 3.314 10.630 -0.0751 -0.2797 0.0153 4076TIP3 H168802 3.625 3.373 10.560 -1.7522 -0.1150 -0.5156 4076TIP3 H268803 3.549 3.369 10.690 -0.1963 -0.8054 0.4033 4077TIP3 OH268804 3.495 5.552 10.213 0.5532 0.0081 0.2518 4077TIP3 H168805 3.417 5.553 10.269 0.2108 2.3400 -0.1744 4077TIP3 H268806 3.561 5.600 10.263 0.5046 1.3716 -0.9477 4078TIP3 OH268807 10.117 8.275 8.071 0.1634 -0.4757 0.1670 4078TIP3 H168808 10.189 8.255 8.011 1.3238 -0.8151 1.6093 4078TIP3 H268809 10.040 8.236 8.030 0.9403 -0.8029 -1.0329 4079TIP3 OH268810 11.480 0.247 10.385 -0.4345 -1.0212 -0.1405 4079TIP3 H168811 11.514 0.208 10.465 -0.1525 0.2813 0.3975 4079TIP3 H268812 11.536 0.323 10.369 -0.9726 -0.8132 -1.1358 4080TIP3 OH268813 8.757 2.828 0.815 -0.2552 0.2153 -0.1317 4080TIP3 H168814 8.708 2.833 0.734 0.4995 -0.4152 -0.6430 4080TIP3 H268815 8.842 2.791 0.790 0.9887 2.4792 0.4970 4081TIP3 OH268816 1.472 5.325 3.554 -0.1658 0.8670 -0.3508 4081TIP3 H168817 1.556 5.348 3.593 -0.8989 0.7676 1.3666 4081TIP3 H268818 1.423 5.407 3.554 0.0489 1.0149 -1.7207 4082TIP3 OH268819 7.190 7.380 10.269 0.2738 -0.1900 -0.5162 4082TIP3 H168820 7.260 7.321 10.243 -0.0887 -1.7829 1.7098 4082TIP3 H268821 7.201 7.458 10.215 1.7981 -1.6427 -2.4291 4083TIP3 OH268822 2.455 6.939 10.628 0.1392 0.0254 0.1793 4083TIP3 H168823 2.375 6.927 10.578 0.2235 -1.2104 0.3227 4083TIP3 H268824 2.434 7.010 10.690 -0.8418 -0.2902 0.2192 4084TIP3 OH268825 5.595 4.941 2.059 0.3453 -0.5718 0.0745 4084TIP3 H168826 5.630 4.852 2.051 -1.2484 -1.0285 -3.0465 4084TIP3 H268827 5.659 4.996 2.013 -0.0521 -0.5237 -0.4226 4085TIP3 OH268828 8.287 4.349 2.904 0.1851 -0.1626 0.5442 4085TIP3 H168829 8.381 4.339 2.921 -0.0633 -0.4165 1.8783 4085TIP3 H268830 8.280 4.431 2.855 1.0286 0.3117 1.1982 4086TIP3 OH268831 5.383 5.782 2.555 -0.0379 0.0497 0.7463 4086TIP3 H168832 5.478 5.770 2.548 -0.0318 0.3015 0.3625 4086TIP3 H268833 5.373 5.864 2.603 -0.0330 0.8711 -0.5759 4087TIP3 OH268834 7.182 3.382 3.625 -0.3278 -0.1963 0.6609 4087TIP3 H168835 7.188 3.288 3.609 -2.4916 -0.5207 1.4816 4087TIP3 H268836 7.258 3.402 3.680 0.0779 -1.4742 0.6039 4088TIP3 OH268837 11.774 4.677 2.887 -0.1731 -0.1028 -0.3236 4088TIP3 H168838 11.789 4.700 2.796 -3.0337 -1.7126 -1.3370 4088TIP3 H268839 11.685 4.709 2.905 0.6142 0.8923 2.1854 4089TIP3 OH268840 4.870 5.695 13.124 0.6151 -0.6461 0.2026 4089TIP3 H168841 4.906 5.678 13.037 0.5689 0.2174 0.0078 4089TIP3 H268842 4.909 5.779 13.150 1.0275 -1.1286 1.2301 4090TIP3 OH268843 5.673 7.389 3.876 0.1462 0.3670 -0.0399 4090TIP3 H168844 5.706 7.473 3.844 0.1930 0.9960 1.5982 4090TIP3 H268845 5.751 7.341 3.904 0.0951 -0.1367 -0.7296 4091TIP3 OH268846 8.288 2.274 10.481 -0.1066 -0.3438 0.3194 4091TIP3 H168847 8.281 2.368 10.502 -2.2177 -0.3635 -0.0508 4091TIP3 H268848 8.248 2.230 10.556 0.7743 -0.9565 0.4418 4092TIP3 OH268849 9.409 5.970 9.262 -0.3585 0.3780 0.1149 4092TIP3 H168850 9.462 5.903 9.304 0.0145 2.5306 3.4287 4092TIP3 H268851 9.467 6.008 9.196 -0.0297 -1.3743 -0.6738 4093TIP3 OH268852 7.052 0.297 3.214 0.0591 -0.0386 0.0415 4093TIP3 H168853 7.087 0.381 3.244 -0.3543 -0.0159 0.4738 4093TIP3 H268854 7.042 0.308 3.119 1.3960 -0.1198 -0.1243 4094TIP3 OH268855 1.270 9.210 12.471 0.6625 -0.3434 0.0853 4094TIP3 H168856 1.189 9.176 12.509 0.3575 -0.5899 -0.7545 4094TIP3 H268857 1.286 9.292 12.518 0.3298 -0.6535 0.7631 4095TIP3 OH268858 1.142 2.701 10.463 -0.1009 -0.3076 0.2095 4095TIP3 H168859 1.221 2.660 10.429 0.8687 2.3390 -0.9505 4095TIP3 H268860 1.071 2.642 10.436 1.1727 -1.0890 -1.6009 4096TIP3 OH268861 2.240 5.460 0.312 -0.5745 0.3565 -0.5798 4096TIP3 H168862 2.219 5.493 0.399 -0.6749 0.8217 -0.7788 4096TIP3 H268863 2.199 5.373 0.309 0.8108 -0.3776 0.4202 4097TIP3 OH268864 10.383 0.886 9.904 0.6518 -0.0670 -0.4192 4097TIP3 H168865 10.396 0.797 9.937 0.3282 0.1696 0.3485 4097TIP3 H268866 10.436 0.941 9.961 -0.0243 0.3601 -0.2058 4098TIP3 OH268867 9.048 0.731 4.772 -0.1101 -0.0404 -0.8264 4098TIP3 H168868 9.000 0.752 4.693 -1.4009 -1.4097 -0.4443 4098TIP3 H268869 9.127 0.785 4.767 -1.6013 2.2345 -1.5078 4099TIP3 OH268870 2.880 2.633 2.597 0.0620 0.4262 -0.2886 4099TIP3 H168871 2.838 2.624 2.511 0.0919 1.3592 -0.4159 4099TIP3 H268872 2.811 2.667 2.654 -0.2445 -1.1487 0.3347 4100TIP3 OH268873 11.203 10.646 8.644 -0.2659 -0.8647 0.2081 4100TIP3 H168874 11.287 10.600 8.635 -1.0069 -2.2917 0.2847 4100TIP3 H268875 11.205 10.713 8.575 1.1227 -0.5338 0.5204 4101TIP3 OH268876 8.243 10.406 9.654 0.0056 0.1467 0.0253 4101TIP3 H168877 8.155 10.389 9.688 0.1097 -0.5525 -0.0332 4101TIP3 H268878 8.277 10.319 9.633 0.5611 0.4448 -0.3264 4102TIP3 OH268879 9.686 2.642 11.760 0.5643 -0.5648 0.2069 4102TIP3 H168880 9.739 2.719 11.736 -0.4654 0.4821 1.1419 4102TIP3 H268881 9.644 2.616 11.678 0.5552 0.1779 -0.0337 4103TIP3 OH268882 7.286 3.641 0.445 -0.4218 0.1457 -0.2862 4103TIP3 H168883 7.341 3.709 0.409 -0.6240 1.4967 1.7880 4103TIP3 H268884 7.206 3.643 0.391 0.0708 0.6846 -1.0037 4104TIP3 OH268885 5.597 8.290 1.163 -0.2466 -0.9934 -0.3414 4104TIP3 H168886 5.612 8.287 1.069 1.4857 -1.4949 -0.0736 4104TIP3 H268887 5.551 8.373 1.177 2.2778 0.6972 -1.2910 4105TIP3 OH268888 6.129 0.824 3.749 0.7027 0.6819 -0.1273 4105TIP3 H168889 6.193 0.755 3.769 0.0939 -0.0645 -0.7101 4105TIP3 H268890 6.055 0.805 3.807 0.0967 0.2008 -1.0425 4106TIP3 OH268891 3.448 1.607 12.818 -0.0860 -0.1486 -0.3371 4106TIP3 H168892 3.503 1.617 12.740 -0.4702 -0.4444 -0.6521 4106TIP3 H268893 3.510 1.611 12.891 0.4775 -1.3344 -0.7212 4107TIP3 OH268894 10.397 5.076 9.006 -0.0794 0.1097 0.0071 4107TIP3 H168895 10.322 5.077 9.066 -0.8438 0.1263 -0.9354 4107TIP3 H268896 10.418 5.168 8.992 -1.4675 0.2200 -1.6467 4108TIP3 OH268897 4.955 2.932 1.783 0.0044 -0.5262 -0.3400 4108TIP3 H168898 4.950 2.942 1.688 1.2626 -0.8974 -0.4652 4108TIP3 H268899 4.864 2.939 1.813 -0.6200 -1.9638 -1.7319 4109TIP3 OH268900 1.316 10.580 11.694 -0.0142 -0.3897 0.1306 4109TIP3 H168901 1.332 10.505 11.750 0.7125 -0.6790 -0.4403 4109TIP3 H268902 1.380 10.646 11.722 0.1764 -0.4402 -0.1821 4110TIP3 OH268903 3.961 7.868 0.595 0.2648 0.2387 -0.3132 4110TIP3 H168904 4.008 7.934 0.544 -1.4640 0.5196 -1.6108 4110TIP3 H268905 4.020 7.793 0.596 0.3578 0.1871 -2.8543 4111TIP3 OH268906 11.752 9.449 13.186 0.1666 -0.1710 0.4041 4111TIP3 H168907 11.683 9.511 13.213 -1.2779 -1.8923 0.8335 4111TIP3 H268908 11.811 9.502 13.132 -0.4398 1.8223 1.5687 4112TIP3 OH268909 0.431 0.301 2.957 -0.3713 -0.0646 -0.7414 4112TIP3 H168910 0.391 0.267 2.877 -3.3707 0.7342 0.2934 4112TIP3 H268911 0.383 0.259 3.028 3.3949 -2.1847 0.8412 4113TIP3 OH268912 0.504 2.183 1.443 0.1450 -0.3704 0.6352 4113TIP3 H168913 0.427 2.177 1.500 -0.3078 1.0293 0.2119 4113TIP3 H268914 0.506 2.274 1.415 0.3548 -1.0093 -1.5969 4114TIP3 OH268915 4.969 2.375 9.080 0.0302 -0.1052 -0.3682 4114TIP3 H168916 4.987 2.440 9.147 1.1306 0.1051 -0.8295 4114TIP3 H268917 4.989 2.291 9.122 -0.3626 -0.0612 -0.0948 4115TIP3 OH268918 4.787 3.179 0.519 -0.5879 0.0140 0.0649 4115TIP3 H168919 4.835 3.191 0.437 -2.1357 3.2495 -0.5642 4115TIP3 H268920 4.712 3.125 0.495 -0.3670 -0.1017 -0.3814 4116TIP3 OH268921 7.058 11.770 4.689 0.0345 0.5305 -0.2789 4116TIP3 H168922 7.072 11.708 4.617 -1.2189 1.2196 -1.1599 4116TIP3 H268923 6.992 11.728 4.744 -1.5238 1.4352 -1.3859 4117TIP3 OH268924 0.988 6.742 2.266 -0.5230 -0.0251 0.0915 4117TIP3 H168925 0.934 6.670 2.233 1.6757 -1.5394 -0.4012 4117TIP3 H268926 1.021 6.784 2.187 0.6821 -0.4587 0.3490 4118TIP3 OH268927 4.412 4.207 11.866 -0.3047 0.0105 -0.6905 4118TIP3 H168928 4.427 4.119 11.831 -0.3101 -0.4131 0.3392 4118TIP3 H268929 4.487 4.258 11.836 0.2531 -0.6215 -0.3940 4119TIP3 OH268930 8.653 9.245 3.811 -0.2028 0.3724 0.1671 4119TIP3 H168931 8.670 9.174 3.873 0.0083 -0.6016 -0.9631 4119TIP3 H268932 8.703 9.319 3.845 1.1583 -0.5909 0.3321 4120TIP3 OH268933 0.600 4.979 10.508 -0.2403 -0.3265 -0.6014 4120TIP3 H168934 0.578 5.029 10.430 -1.5663 -0.3735 -0.2737 4120TIP3 H268935 0.659 4.910 10.477 2.1608 1.7483 -0.9542 4121TIP3 OH268936 8.039 3.890 3.394 0.3361 -0.2418 0.0698 4121TIP3 H168937 8.124 3.892 3.350 0.3089 0.7059 0.0425 4121TIP3 H268938 8.026 3.798 3.416 0.5840 -0.6626 -1.4419 4122TIP3 OH268939 4.821 9.065 2.151 -0.6275 -0.9321 -0.1293 4122TIP3 H168940 4.775 9.072 2.067 -2.6781 -2.3322 0.8055 4122TIP3 H268941 4.757 9.096 2.216 0.4439 -1.1274 1.0483 4123TIP3 OH268942 11.801 5.473 10.720 0.2570 0.6263 -0.0210 4123TIP3 H168943 11.707 5.469 10.700 -0.0664 2.0414 1.0298 4123TIP3 H268944 11.840 5.403 10.668 -1.5080 -0.6037 0.2246 4124TIP3 OH268945 8.327 1.641 10.541 0.1236 -0.2928 -0.8774 4124TIP3 H168946 8.287 1.703 10.481 -2.6260 -0.8802 0.1951 4124TIP3 H268947 8.343 1.562 10.488 -0.1355 -0.0348 -1.3403 4125TIP3 OH268948 0.826 1.903 9.913 -0.4580 -0.0936 0.0340 4125TIP3 H168949 0.737 1.938 9.921 -0.4883 0.0077 -0.6888 4125TIP3 H268950 0.833 1.838 9.983 0.0742 2.2955 2.3213 4126TIP3 OH268951 5.189 1.309 0.129 0.1571 -0.8941 -0.1790 4126TIP3 H168952 5.224 1.317 0.040 3.2618 -2.8407 0.7402 4126TIP3 H268953 5.221 1.387 0.174 0.2030 -0.8644 -0.2622 4127TIP3 OH268954 2.217 11.132 12.013 0.4346 -0.4070 -0.3979 4127TIP3 H168955 2.236 11.183 12.092 0.4202 0.5064 -0.9630 4127TIP3 H268956 2.138 11.083 12.035 -0.8153 1.4335 -0.4980 4128TIP3 OH268957 7.911 0.130 2.569 0.3073 0.0505 0.2884 4128TIP3 H168958 8.000 0.101 2.588 0.7267 0.7482 -0.5526 4128TIP3 H268959 7.916 0.169 2.482 -0.9645 -0.4916 -0.0511 4129TIP3 OH268960 6.912 11.321 9.068 -0.2894 0.5224 -0.2082 4129TIP3 H168961 6.889 11.232 9.095 0.4769 1.0747 2.6247 4129TIP3 H268962 6.906 11.320 8.972 -0.3291 -2.5266 -0.2596 4130TIP3 OH268963 2.564 9.649 12.971 0.1680 -0.0805 -0.0191 4130TIP3 H168964 2.653 9.620 12.987 -0.1551 -1.7882 -1.0356 4130TIP3 H268965 2.555 9.650 12.876 -0.0854 2.8641 -0.0675 4131TIP3 OH268966 0.604 7.310 10.251 0.2251 -0.2387 -0.1290 4131TIP3 H168967 0.603 7.389 10.305 1.4906 -1.0949 1.2437 4131TIP3 H268968 0.639 7.242 10.309 1.0311 -1.3641 -1.8376 4132TIP3 OH268969 5.330 10.094 11.010 0.6814 -0.4007 -0.1082 4132TIP3 H168970 5.249 10.045 11.024 0.5772 -0.2954 -0.3295 4132TIP3 H268971 5.399 10.029 11.015 0.8619 -0.1281 2.9187 4133TIP3 OH268972 7.774 5.099 10.098 -0.3762 0.1820 -0.2438 4133TIP3 H168973 7.766 5.005 10.081 -1.3353 0.3605 -0.8013 4133TIP3 H268974 7.684 5.129 10.110 0.0289 0.5971 2.4408 4134TIP3 OH268975 0.975 2.709 2.961 0.1841 -0.7731 0.6337 4134TIP3 H168976 1.060 2.691 3.001 0.3025 -1.5288 0.0663 4134TIP3 H268977 0.923 2.630 2.977 -1.1065 0.4033 2.6695 4135TIP3 OH268978 2.727 9.768 2.500 -0.4309 -0.1766 -0.7809 4135TIP3 H168979 2.681 9.747 2.419 -1.7175 -1.6337 0.2725 4135TIP3 H268980 2.814 9.796 2.471 -0.6170 -1.3344 -2.6309 4136TIP3 OH268981 5.752 3.172 0.727 -0.2581 0.0074 -0.3105 4136TIP3 H168982 5.742 3.232 0.801 1.2549 0.0225 -0.0935 4136TIP3 H268983 5.818 3.109 0.755 0.7432 0.3279 -1.8222 4137TIP3 OH268984 5.934 7.400 9.850 0.2168 -0.1368 0.0026 4137TIP3 H168985 5.964 7.309 9.853 -0.2218 -0.2809 0.0468 4137TIP3 H268986 5.986 7.440 9.781 -0.4790 -0.7410 -0.8834 4138TIP3 OH268987 4.319 10.385 3.338 0.7282 -0.2665 0.2524 4138TIP3 H168988 4.333 10.342 3.254 0.4103 1.3368 -0.6609 4138TIP3 H268989 4.368 10.467 3.332 -0.6318 0.6555 0.9599 4139TIP3 OH268990 2.342 9.452 10.103 -0.0432 0.1017 -0.0055 4139TIP3 H168991 2.370 9.398 10.030 0.1348 1.5539 -1.0425 4139TIP3 H268992 2.313 9.534 10.063 -3.2248 -0.2819 1.2141 4140TIP3 OH268993 9.083 6.902 12.264 0.2637 0.5784 0.2120 4140TIP3 H168994 9.169 6.881 12.228 0.7256 -0.0197 1.5922 4140TIP3 H268995 9.042 6.818 12.280 0.0600 0.8194 1.0179 4141TIP3 OH268996 7.391 0.129 4.562 -0.2315 0.4579 -0.0401 4141TIP3 H168997 7.431 0.180 4.632 -0.4453 -0.9650 1.1518 4141TIP3 H268998 7.463 0.075 4.528 -0.3758 0.3485 -0.1688 4142TIP3 OH268999 1.428 3.196 11.030 -0.6269 -0.3844 -0.1432 4142TIP3 H169000 1.392 3.108 11.019 -1.7963 0.2457 -1.9168 4142TIP3 H269001 1.496 3.187 11.096 -1.2859 -2.4509 0.3082 4143TIP3 OH269002 8.037 10.115 0.277 -0.0665 0.3989 -0.0448 4143TIP3 H169003 8.118 10.124 0.328 1.1937 -2.2410 -1.3748 4143TIP3 H269004 8.066 10.121 0.185 -1.5396 0.3402 -0.5375 4144TIP3 OH269005 4.457 7.309 3.562 -0.1276 0.3389 -0.5125 4144TIP3 H169006 4.470 7.350 3.477 -0.2815 -1.7143 -1.5915 4144TIP3 H269007 4.468 7.215 3.546 -3.0516 -0.4143 1.0855 4145TIP3 OH269008 7.674 7.734 11.480 -0.2377 0.0692 -0.2145 4145TIP3 H169009 7.707 7.698 11.562 -0.0218 2.5354 0.8781 4145TIP3 H269010 7.683 7.663 11.417 1.0247 -1.4247 1.5469 4146TIP3 OH269011 6.917 0.731 3.677 0.1203 -0.0579 -0.1466 4146TIP3 H169012 6.851 0.711 3.611 1.3125 0.2014 -1.4545 4146TIP3 H269013 6.878 0.702 3.759 -1.5592 -0.0215 -0.9018 4147TIP3 OH269014 6.909 3.769 10.547 -0.2647 0.3894 -0.3060 4147TIP3 H169015 6.877 3.683 10.519 -1.8946 1.2005 -1.0892 4147TIP3 H269016 7.002 3.769 10.526 0.2918 -1.9731 1.7578 4148TIP3 OH269017 9.590 9.403 4.729 0.0084 -0.0973 0.3717 4148TIP3 H169018 9.548 9.396 4.815 0.8097 -0.1016 0.7698 4148TIP3 H269019 9.541 9.343 4.674 0.7648 -1.6564 1.3359 4149TIP3 OH269020 8.745 11.317 9.307 0.1599 -0.1445 0.0183 4149TIP3 H169021 8.668 11.269 9.278 0.1369 -1.1073 1.5454 4149TIP3 H269022 8.819 11.259 9.286 0.3864 0.3119 -0.4787 4150TIP3 OH269023 2.490 7.334 10.105 -0.4985 -0.2856 0.3116 4150TIP3 H169024 2.513 7.273 10.175 -0.5324 0.1597 0.7199 4150TIP3 H269025 2.487 7.280 10.026 2.0355 -0.3988 0.1989 4151TIP3 OH269026 6.940 10.861 11.779 0.2486 0.3662 -0.2087 4151TIP3 H169027 6.867 10.892 11.833 0.1496 -0.8555 0.3791 4151TIP3 H269028 6.922 10.897 11.692 0.3947 2.3567 0.5155 4152TIP3 OH269029 11.365 5.210 2.506 -0.4833 0.2287 0.6447 4152TIP3 H169030 11.340 5.297 2.475 1.0545 0.3415 -0.3881 4152TIP3 H269031 11.417 5.174 2.434 0.3594 -0.8553 1.7799 4153TIP3 OH269032 1.407 3.726 -0.004 0.4677 0.5549 0.2457 4153TIP3 H169033 1.417 3.632 0.012 2.5113 0.5070 -0.9921 4153TIP3 H269034 1.407 3.766 0.083 -2.9732 -0.6917 0.9882 4154TIP3 OH269035 7.130 10.687 1.346 0.4662 0.6425 -0.5126 4154TIP3 H169036 7.154 10.779 1.353 0.9857 0.4135 0.8962 4154TIP3 H269037 7.035 10.688 1.330 0.4308 1.4158 -0.2842 4155TIP3 OH269038 8.169 10.326 3.589 -0.3494 -0.0744 -0.2184 4155TIP3 H169039 8.262 10.340 3.602 -0.1274 1.9541 -2.9863 4155TIP3 H269040 8.127 10.395 3.639 -0.2539 0.0295 -0.2817 4156TIP3 OH269041 4.585 8.372 11.851 0.2287 0.1684 -0.3643 4156TIP3 H169042 4.583 8.320 11.771 0.3940 -1.5284 0.7049 4156TIP3 H269043 4.494 8.377 11.879 0.5200 -2.6225 1.4048 4157TIP3 OH269044 11.076 3.912 10.076 -0.1917 0.0441 -0.7896 4157TIP3 H169045 11.141 3.983 10.080 -0.0943 -0.0254 -1.1058 4157TIP3 H269046 11.111 3.851 10.011 0.3527 -0.9259 0.3590 4158TIP3 OH269047 6.384 6.104 1.818 -0.2361 0.5455 -0.1388 4158TIP3 H169048 6.295 6.109 1.854 -0.4063 0.6951 -0.5705 4158TIP3 H269049 6.417 6.194 1.825 -0.9639 0.9977 -2.0717 4159TIP3 OH269050 7.242 5.535 0.356 0.0452 0.7647 0.1791 4159TIP3 H169051 7.168 5.476 0.341 -0.6354 1.3551 1.1313 4159TIP3 H269052 7.225 5.611 0.300 0.1998 0.6741 0.0083 4160TIP3 OH269053 0.508 5.517 9.558 -0.7959 -0.0440 0.1374 4160TIP3 H169054 0.468 5.496 9.642 -0.7498 0.2013 0.2237 4160TIP3 H269055 0.446 5.485 9.492 -1.1085 0.2818 0.2697 4161TIP3 OH269056 9.209 1.942 11.903 0.3614 0.7930 -0.0372 4161TIP3 H169057 9.154 2.016 11.927 -0.6111 0.7916 -2.0501 4161TIP3 H269058 9.151 1.866 11.908 1.0450 0.3146 0.8995 4162TIP3 OH269059 0.075 7.201 9.656 -0.7229 -0.0221 0.5796 4162TIP3 H169060 0.155 7.225 9.609 -1.0697 1.3924 0.6870 4162TIP3 H269061 0.032 7.137 9.599 -0.9283 1.3314 -0.8622 4163TIP3 OH269062 9.801 0.245 4.084 -0.7289 0.0089 -0.3498 4163TIP3 H169063 9.732 0.299 4.046 -0.2856 0.3203 -0.7118 4163TIP3 H269064 9.796 0.262 4.178 -0.2851 1.0424 -0.5058 4164TIP3 OH269065 7.372 2.892 1.579 -0.5227 0.5591 0.1641 4164TIP3 H169066 7.308 2.842 1.629 0.0948 1.7274 2.2527 4164TIP3 H269067 7.450 2.895 1.635 1.2762 -0.4952 -2.1219 4165TIP3 OH269068 4.331 8.995 2.135 -0.8206 0.2217 0.0040 4165TIP3 H169069 4.394 9.061 2.106 0.9541 -1.3106 0.2128 4165TIP3 H269070 4.278 9.041 2.201 -1.7415 2.3192 -2.0496 4166TIP3 OH269071 1.599 8.541 12.778 -0.2611 -0.2043 -0.5655 4166TIP3 H169072 1.531 8.496 12.728 -0.9675 -0.0514 0.2378 4166TIP3 H269073 1.669 8.557 12.715 -1.3893 0.5431 -1.6593 4167TIP3 OH269074 6.459 5.792 2.786 0.1425 0.4536 -0.2435 4167TIP3 H169075 6.478 5.881 2.756 -0.7339 0.4149 -0.9796 4167TIP3 H269076 6.484 5.792 2.878 -1.4179 2.0073 0.2425 4168TIP3 OH269077 2.066 5.918 11.350 0.4872 0.3636 -0.6142 4168TIP3 H169078 2.127 5.971 11.299 0.2061 -0.5308 -1.9353 4168TIP3 H269079 1.984 5.967 11.348 0.7313 0.7967 -0.1926 4169TIP3 OH269080 0.557 10.570 4.556 0.1536 0.6857 0.5564 4169TIP3 H169081 0.463 10.581 4.546 0.3235 0.5112 -2.0723 4169TIP3 H269082 0.579 10.615 4.637 -1.9459 2.2042 0.3543 4170TIP3 OH269083 2.182 11.056 3.959 0.2963 -0.2630 -0.1405 4170TIP3 H169084 2.174 11.053 4.054 -0.3826 -1.3489 -0.2015 4170TIP3 H269085 2.150 11.143 3.934 -1.0796 -0.5406 0.5247 4171TIP3 OH269086 11.719 0.491 2.823 0.1417 -0.1658 0.0314 4171TIP3 H169087 11.626 0.510 2.832 0.2034 -0.0598 0.4508 4171TIP3 H269088 11.761 0.543 2.891 0.3901 -1.2245 0.7043 4172TIP3 OH269089 5.893 2.886 1.089 0.4630 -0.2941 0.4555 4172TIP3 H169090 5.936 2.951 1.145 -1.3572 0.3680 1.1464 4172TIP3 H269091 5.828 2.936 1.040 -0.8538 -1.5498 0.8662 4173TIP3 OH269092 5.498 10.915 1.140 0.1263 0.0704 -0.0551 4173TIP3 H169093 5.432 10.985 1.149 -0.0466 -0.0469 -0.3897 4173TIP3 H269094 5.535 10.929 1.053 -1.0790 -1.2552 -0.8159 4174TIP3 OH269095 5.506 7.287 0.496 -0.3890 -0.1783 0.3469 4174TIP3 H169096 5.510 7.198 0.532 -0.5960 0.6655 2.5770 4174TIP3 H269097 5.595 7.321 0.506 -0.0450 -0.4327 -1.4624 4175TIP3 OH269098 9.328 8.701 11.264 -0.0608 0.0313 -0.0088 4175TIP3 H169099 9.303 8.623 11.215 1.6289 -0.5899 0.0538 4175TIP3 H269100 9.297 8.774 11.210 -0.4721 -0.6635 -0.7330 4176TIP3 OH269101 10.319 5.828 7.884 0.2786 0.0473 0.2350 4176TIP3 H169102 10.259 5.758 7.856 -0.2331 0.6960 -0.3207 4176TIP3 H269103 10.317 5.824 7.979 -2.0824 1.2127 0.2965 4177TIP3 OH269104 3.188 3.667 1.785 -0.6898 -0.2663 -0.9157 4177TIP3 H169105 3.198 3.601 1.853 -0.1866 0.0450 -0.6846 4177TIP3 H269106 3.188 3.617 1.703 -3.8519 -0.9421 -0.6455 4178TIP3 OH269107 3.257 2.751 10.423 0.0524 0.6237 0.4650 4178TIP3 H169108 3.336 2.700 10.409 -0.2192 -0.2678 1.9439 4178TIP3 H269109 3.211 2.706 10.494 -2.4494 0.3248 -1.1868 4179TIP3 OH269110 6.727 3.025 -0.024 -0.3344 0.2583 0.3288 4179TIP3 H169111 6.639 3.055 0.000 -0.7861 -0.6667 -0.0884 4179TIP3 H269112 6.761 2.985 0.056 0.7551 2.8502 1.2456 4180TIP3 OH269113 7.485 10.997 11.096 0.2618 -0.5025 0.4401 4180TIP3 H169114 7.476 11.063 11.165 0.2556 0.2896 -0.3050 4180TIP3 H269115 7.566 11.021 11.051 -1.2519 0.8982 -1.7729 4181TIP3 OH269116 8.326 10.911 4.739 0.2554 -0.2351 0.1514 4181TIP3 H169117 8.382 10.835 4.724 1.8995 0.8328 0.6206 4181TIP3 H269118 8.256 10.902 4.674 0.6901 -1.8566 -0.1419 4182TIP3 OH269119 5.059 4.784 1.585 0.5060 0.3309 -0.5040 4182TIP3 H169120 5.074 4.698 1.624 1.2037 0.9200 0.5790 4182TIP3 H269121 5.118 4.787 1.509 -0.2325 -0.4948 -1.1344 4183TIP3 OH269122 10.708 7.712 12.757 -0.0003 -0.4420 -0.2375 4183TIP3 H169123 10.719 7.677 12.669 -0.9442 -0.8384 -0.1999 4183TIP3 H269124 10.614 7.721 12.768 0.1315 0.0414 0.5684 4184TIP3 OH269125 11.571 11.089 9.155 -1.3732 0.1568 0.2890 4184TIP3 H169126 11.651 11.041 9.133 -0.8919 1.1541 -0.2117 4184TIP3 H269127 11.593 11.181 9.139 -1.7986 0.7301 2.6161 4185TIP3 OH269128 1.562 7.783 11.452 -0.4260 0.3134 0.0201 4185TIP3 H169129 1.536 7.871 11.425 -2.0381 -0.1844 -0.1749 4185TIP3 H269130 1.513 7.725 11.394 1.3897 -0.7308 -0.5367 4186TIP3 OH269131 9.933 2.709 0.910 -0.0520 0.6554 0.4839 4186TIP3 H169132 9.915 2.624 0.951 -0.2745 1.2064 1.5591 4186TIP3 H269133 9.915 2.695 0.817 -0.3303 -0.4066 0.6856 4187TIP3 OH269134 11.768 7.933 9.921 0.9520 -0.3051 -0.1081 4187TIP3 H169135 11.688 7.894 9.957 1.5056 -0.2163 1.3200 4187TIP3 H269136 11.763 8.025 9.947 -0.5879 0.8483 -3.8709 4188TIP3 OH269137 1.047 6.848 9.032 0.0882 -0.3232 -0.3574 4188TIP3 H169138 1.085 6.877 8.949 0.2410 1.3302 0.2513 4188TIP3 H269139 1.062 6.921 9.092 -1.9073 -0.6077 0.5620 4189TIP3 OH269140 11.113 6.214 8.984 -0.0888 -0.2989 0.2892 4189TIP3 H169141 11.201 6.179 8.999 0.6743 0.8480 -1.1676 4189TIP3 H269142 11.127 6.306 8.962 -1.7387 0.1084 0.7897 4190TIP3 OH269143 0.041 6.420 12.766 -0.1751 -0.4260 0.5629 4190TIP3 H169144 -0.016 6.460 12.831 -1.0317 0.3534 -0.6147 4190TIP3 H269145 0.078 6.343 12.809 -1.0644 -0.1784 1.8013 4191TIP3 OH269146 10.274 3.586 9.743 -0.1566 0.2037 0.0156 4191TIP3 H169147 10.244 3.499 9.771 1.4032 -0.2504 0.3917 4191TIP3 H269148 10.366 3.590 9.771 -0.1365 1.9038 -0.1724 4192TIP3 OH269149 7.412 6.797 8.289 -0.0633 0.4025 -0.0490 4192TIP3 H169150 7.411 6.701 8.284 1.3701 0.3290 0.5343 4192TIP3 H269151 7.324 6.820 8.321 -0.4404 -0.7073 -0.2443 4193TIP3 OH269152 10.310 8.874 0.584 -0.3011 -0.4097 -0.1653 4193TIP3 H169153 10.218 8.899 0.591 0.1260 1.6975 -1.1290 4193TIP3 H269154 10.332 8.890 0.492 1.6436 1.6439 0.5654 4194TIP3 OH269155 3.807 5.173 11.347 -0.0210 0.2504 -0.2142 4194TIP3 H169156 3.794 5.174 11.252 -1.9124 -2.5815 -0.1074 4194TIP3 H269157 3.761 5.252 11.377 -2.2142 -0.4556 -1.4552 4195TIP3 OH269158 0.415 10.869 2.160 0.6546 0.7100 -0.5296 4195TIP3 H169159 0.408 10.836 2.071 -0.4292 1.4741 -0.7421 4195TIP3 H269160 0.332 10.913 2.176 0.6245 0.1396 1.0485 4196TIP3 OH269161 3.976 0.897 4.929 0.5193 0.6337 -0.3456 4196TIP3 H169162 3.995 0.841 5.005 -1.4847 1.2881 0.7170 4196TIP3 H269163 3.902 0.855 4.886 1.2431 0.6134 -1.6113 4197TIP3 OH269164 8.342 9.143 11.700 0.4496 -0.4471 -0.1829 4197TIP3 H169165 8.323 9.050 11.713 -0.8826 0.0142 1.5745 4197TIP3 H269166 8.393 9.168 11.777 1.4643 0.1369 -1.0115 4198TIP3 OH269167 2.027 10.974 0.992 -0.0230 -0.3352 0.3438 4198TIP3 H169168 2.057 11.041 0.931 -2.9852 0.3796 -0.5215 4198TIP3 H269169 1.957 10.928 0.945 -0.6609 -1.4811 2.2680 4199TIP3 OH269170 5.774 10.357 1.735 0.1946 -0.1656 -0.9682 4199TIP3 H169171 5.854 10.406 1.716 0.5459 -0.6866 -0.8571 4199TIP3 H269172 5.711 10.424 1.765 0.6542 0.2163 -0.8416 4200TIP3 OH269173 7.993 0.544 2.692 -0.0284 -0.4021 -0.2588 4200TIP3 H169174 8.063 0.572 2.750 0.9364 -1.1629 -1.0149 4200TIP3 H269175 7.994 0.607 2.621 -1.0174 0.3603 0.3804 4201TIP3 OH269176 9.764 0.981 12.643 -0.4852 0.5313 -0.2740 4201TIP3 H169177 9.741 1.036 12.718 -2.2142 -2.4137 1.5751 4201TIP3 H269178 9.680 0.943 12.615 0.6922 -2.3986 -0.2453 4202TIP3 OH269179 11.582 5.538 2.236 0.2315 -0.8971 -0.2811 4202TIP3 H169180 11.671 5.556 2.209 1.2991 -4.5342 0.2184 4202TIP3 H269181 11.587 5.530 2.332 -1.1655 0.9796 0.0158 4203TIP3 OH269182 8.836 4.353 8.558 0.1541 -0.2166 -0.3033 4203TIP3 H169183 8.749 4.337 8.595 -0.2220 2.9427 0.4486 4203TIP3 H269184 8.886 4.273 8.579 -1.7566 -0.9823 1.7378 4204TIP3 OH269185 0.763 5.818 3.929 -0.6055 -0.0391 -0.0136 4204TIP3 H169186 0.693 5.753 3.918 -0.5576 -0.0723 -0.1219 4204TIP3 H269187 0.731 5.895 3.881 0.4460 -0.8084 -2.0340 4205TIP3 OH269188 2.968 4.245 1.578 0.1800 0.2728 0.2220 4205TIP3 H169189 2.919 4.305 1.522 1.5181 2.3075 1.0906 4205TIP3 H269190 3.025 4.302 1.630 -0.0512 -1.5869 2.7141 4206TIP3 OH269191 7.236 5.559 9.905 -0.0685 -0.3219 0.3505 4206TIP3 H169192 7.306 5.621 9.886 2.1475 -1.7017 3.2664 4206TIP3 H269193 7.211 5.578 9.996 -2.1033 -1.1871 0.0389 4207TIP3 OH269194 0.136 10.788 1.574 -0.3006 -0.3159 0.1707 4207TIP3 H169195 0.069 10.721 1.558 0.0079 -0.5242 -0.2446 4207TIP3 H269196 0.091 10.871 1.560 -0.0616 -0.4753 -1.7754 4208TIP3 OH269197 4.715 1.315 12.154 -0.4073 0.4363 0.2310 4208TIP3 H169198 4.684 1.321 12.244 -3.9924 1.5570 -0.9043 4208TIP3 H269199 4.758 1.399 12.138 -3.3886 2.0287 -0.1546 4209TIP3 OH269200 1.511 3.209 2.332 -0.4529 -0.5449 -0.7549 4209TIP3 H169201 1.461 3.159 2.397 0.4038 0.5414 0.8066 4209TIP3 H269202 1.475 3.298 2.338 0.7247 -0.0648 -0.5654 4210TIP3 OH269203 2.511 9.256 2.077 -0.1565 -0.4790 0.2975 4210TIP3 H169204 2.541 9.217 2.159 2.3836 0.5843 -0.0185 4210TIP3 H269205 2.578 9.229 2.013 -0.8301 0.6188 -0.9044 4211TIP3 OH269206 3.653 10.975 11.308 -0.6716 -0.1810 -0.2331 4211TIP3 H169207 3.617 11.023 11.382 1.2026 2.5446 -0.9627 4211TIP3 H269208 3.618 11.020 11.231 0.3547 -0.5971 -0.9575 4212TIP3 OH269209 4.955 7.464 9.768 0.2899 -0.4224 0.0560 4212TIP3 H169210 5.045 7.436 9.753 -0.0759 -1.7942 0.2725 4212TIP3 H269211 4.926 7.412 9.843 -0.9912 -0.6964 -0.6074 4213TIP3 OH269212 7.893 8.200 12.359 -0.0939 -0.1786 0.3229 4213TIP3 H169213 7.802 8.182 12.382 -0.1160 -1.5464 -0.7715 4213TIP3 H269214 7.944 8.165 12.433 -0.3988 -0.1981 0.5240 4214TIP3 OH269215 9.543 8.721 2.116 0.9903 -0.1766 -0.3480 4214TIP3 H169216 9.517 8.707 2.207 -1.1497 -1.7070 -1.1207 4214TIP3 H269217 9.609 8.791 2.120 -0.4307 1.1356 2.1715 4215TIP3 OH269218 6.283 1.642 11.312 0.3820 0.0026 0.6735 4215TIP3 H169219 6.369 1.673 11.342 1.3020 -0.1553 -1.6045 4215TIP3 H269220 6.223 1.713 11.333 1.7007 1.6094 -0.7332 4216TIP3 OH269221 3.646 11.452 12.148 -0.5643 -0.0139 0.3080 4216TIP3 H169222 3.704 11.528 12.159 0.7194 -0.8786 -0.2821 4216TIP3 H269223 3.557 11.488 12.158 -0.0415 1.7466 -0.9494 4217TIP3 OH269224 8.056 10.258 12.560 0.3598 0.3965 0.0427 4217TIP3 H169225 8.142 10.230 12.528 0.5225 0.8290 0.0861 4217TIP3 H269226 8.053 10.225 12.650 -0.0447 -0.7031 -0.3699 4218TIP3 OH269227 0.536 4.800 0.882 0.2102 -0.2204 -0.4877 4218TIP3 H169228 0.517 4.893 0.887 -0.2064 -0.0381 -3.5449 4218TIP3 H269229 0.459 4.762 0.839 1.2360 -1.6145 -1.1750 4219TIP3 OH269230 7.658 4.423 9.430 -1.0494 -0.1336 -0.1141 4219TIP3 H169231 7.754 4.426 9.432 -0.9675 -1.4452 -0.8625 4219TIP3 H269232 7.631 4.515 9.431 0.2315 0.2658 -0.3988 4220TIP3 OH269233 8.130 11.520 9.481 -0.6972 0.3512 0.1933 4220TIP3 H169234 8.101 11.601 9.438 -1.0996 0.1986 0.1738 4220TIP3 H269235 8.199 11.548 9.541 0.2358 0.5058 -0.9203 4221TIP3 OH269236 3.270 0.616 3.370 -0.3198 0.0108 -0.3179 4221TIP3 H169237 3.261 0.549 3.438 -0.7139 -0.8919 -1.2314 4221TIP3 H269238 3.355 0.656 3.388 -1.1509 0.9973 1.7439 4222TIP3 OH269239 7.194 5.088 2.160 -0.9160 -0.0504 -0.2253 4222TIP3 H169240 7.112 5.041 2.168 -1.2336 0.4995 -0.2078 4222TIP3 H269241 7.182 5.166 2.214 -0.0464 -0.4273 0.5389 4223TIP3 OH269242 3.673 1.103 10.109 0.1855 -0.1364 0.8245 4223TIP3 H169243 3.769 1.098 10.109 0.2127 -0.0993 2.6926 4223TIP3 H269244 3.646 1.052 10.185 -1.4682 -2.4296 -1.1650 4224TIP3 OH269245 2.105 0.422 3.900 0.3167 -0.0932 -0.0294 4224TIP3 H169246 2.016 0.407 3.868 0.8968 -0.5538 -1.4933 4224TIP3 H269247 2.093 0.463 3.986 -1.3326 2.4387 -1.3399 4225TIP3 OH269248 8.063 7.887 4.977 0.3181 0.2401 0.5372 4225TIP3 H169249 8.018 7.910 5.059 0.4700 1.2485 0.3546 4225TIP3 H269250 8.101 7.801 4.993 0.7336 0.6237 1.6879 4226TIP3 OH269251 3.776 1.572 4.116 -0.5527 -0.0761 0.3740 4226TIP3 H169252 3.740 1.646 4.165 -0.4021 0.7984 -0.7775 4226TIP3 H269253 3.871 1.586 4.119 -0.5114 -0.3599 0.3717 4227TIP3 OH269254 2.548 10.050 9.096 0.2893 0.7185 0.0889 4227TIP3 H169255 2.540 10.088 9.009 0.7458 1.6337 0.4395 4227TIP3 H269256 2.638 10.068 9.123 0.2965 0.0378 0.5714 4228TIP3 OH269257 1.856 2.030 12.912 0.2664 -0.1754 -0.6111 4228TIP3 H169258 1.849 2.036 12.817 -3.6629 -0.2922 -0.4999 4228TIP3 H269259 1.765 2.035 12.943 1.3942 0.0456 3.1688 4229TIP3 OH269260 8.600 0.302 2.377 0.1088 -0.3223 0.2562 4229TIP3 H169261 8.676 0.361 2.376 -0.5289 0.5271 0.3265 4229TIP3 H269262 8.546 0.332 2.304 0.3561 -1.6446 -0.5010 4230TIP3 OH269263 0.905 11.405 11.217 0.3715 -0.1755 -0.6227 4230TIP3 H169264 0.925 11.494 11.247 -0.3190 0.0392 -0.7844 4230TIP3 H269265 0.862 11.364 11.292 1.3360 -0.6183 -0.2958 4231TIP3 OH269266 1.221 3.961 2.953 0.3385 -0.0318 0.7631 4231TIP3 H169267 1.226 4.027 2.884 1.3279 -0.1603 0.6901 4231TIP3 H269268 1.170 4.003 3.023 -0.7031 0.0812 -0.0460 4232TIP3 OH269269 10.495 8.912 8.926 -0.1928 0.2810 0.1152 4232TIP3 H169270 10.406 8.884 8.949 0.1208 -0.9024 -0.0501 4232TIP3 H269271 10.488 9.007 8.915 -1.3143 0.2804 0.6569 4233TIP3 OH269272 7.262 3.444 1.602 -0.0426 -0.0876 -0.0738 4233TIP3 H169273 7.193 3.426 1.666 -0.8239 0.5886 -0.6928 4233TIP3 H269274 7.214 3.464 1.521 0.9121 -0.5908 -0.7797 4234TIP3 OH269275 4.738 0.178 10.058 -0.1345 -0.0175 -0.1942 4234TIP3 H169276 4.741 0.268 10.025 1.0474 -0.1823 -0.5574 4234TIP3 H269277 4.827 0.159 10.086 -0.6186 -0.6974 0.9451 4235TIP3 OH269278 3.593 0.139 3.597 -0.4821 -0.1777 -0.0719 4235TIP3 H169279 3.624 0.050 3.581 -0.8876 -0.2555 -0.4363 4235TIP3 H269280 3.500 0.129 3.616 -0.4422 0.1287 0.3195 4236TIP3 OH269281 3.029 1.536 0.124 0.4819 -0.1422 0.1121 4236TIP3 H169282 3.063 1.551 0.035 -0.3431 1.2180 0.0045 4236TIP3 H269283 2.946 1.491 0.110 -0.6651 1.8937 0.0512 4237TIP3 OH269284 10.785 7.248 1.129 0.1509 -0.2892 -0.4360 4237TIP3 H169285 10.814 7.338 1.112 1.3014 -0.7470 -0.9745 4237TIP3 H269286 10.844 7.193 1.077 0.7862 -1.4750 1.4502 4238TIP3 OH269287 6.745 0.393 12.736 -0.5785 -0.3580 0.4859 4238TIP3 H169288 6.814 0.380 12.671 0.2834 3.9085 0.2613 4238TIP3 H269289 6.664 0.369 12.692 0.1868 0.6466 -1.5718 4239TIP3 OH269290 3.204 1.218 12.489 0.2142 0.2840 -0.8612 4239TIP3 H169291 3.259 1.295 12.473 1.3812 -0.4921 -0.6434 4239TIP3 H269292 3.216 1.164 12.412 -0.0335 -0.0226 -0.6845 4240TIP3 OH269293 5.397 4.861 0.599 0.5535 -0.3747 0.0589 4240TIP3 H169294 5.383 4.914 0.521 -1.7753 -1.1762 -0.1418 4240TIP3 H269295 5.387 4.771 0.569 -0.8854 -0.6810 1.3101 4241TIP3 OH269296 4.434 5.810 0.548 -0.1582 -0.3193 0.7571 4241TIP3 H169297 4.385 5.773 0.475 3.3673 -2.1975 -0.8831 4241TIP3 H269298 4.483 5.883 0.510 -1.3064 1.3369 2.2757 4242TIP3 OH269299 9.310 8.574 10.902 0.4346 -0.0932 0.0198 4242TIP3 H169300 9.312 8.579 10.998 2.2007 -0.0026 0.0235 4242TIP3 H269301 9.300 8.480 10.883 0.1699 -0.1215 0.3030 4243TIP3 OH269302 5.965 9.022 0.028 0.4455 0.2675 -0.2803 4243TIP3 H169303 5.918 8.940 0.009 -0.7809 0.6671 0.8761 4243TIP3 H269304 6.045 8.993 0.071 -0.7947 -0.3120 1.7522 4244TIP3 OH269305 0.666 11.198 3.790 0.0490 -0.4141 0.1394 4244TIP3 H169306 0.740 11.201 3.851 0.2713 -0.1798 -0.1405 4244TIP3 H269307 0.653 11.104 3.774 0.4864 -0.4467 -0.0542 4245TIP3 OH269308 11.153 10.412 3.197 0.4733 -0.3027 0.1755 4245TIP3 H169309 11.219 10.482 3.201 -0.0013 0.3329 -1.9441 4245TIP3 H269310 11.116 10.409 3.286 2.9667 -0.3604 1.3038 4246TIP3 OH269311 5.059 6.385 11.361 0.1938 0.4200 0.0177 4246TIP3 H169312 4.989 6.393 11.426 -0.0024 -0.3471 -0.0875 4246TIP3 H269313 5.140 6.396 11.412 0.0582 5.4449 -0.4261 4247TIP3 OH269314 5.815 10.227 0.849 -0.2943 -0.0657 0.5127 4247TIP3 H169315 5.732 10.269 0.825 0.6532 1.3518 -0.4917 4247TIP3 H269316 5.827 10.159 0.783 -0.2566 0.3077 0.1246 4248TIP3 OH269317 6.101 5.878 3.400 0.8692 -0.6026 0.7413 4248TIP3 H169318 6.084 5.959 3.450 -1.6345 0.9328 -2.2188 4248TIP3 H269319 6.157 5.906 3.328 1.0874 -1.8475 0.4088 4249TIP3 OH269320 8.023 3.026 8.649 -0.4733 0.2583 -0.4246 4249TIP3 H169321 7.943 2.993 8.690 -0.5390 0.7502 -0.1448 4249TIP3 H269322 8.067 3.075 8.719 0.8710 -1.3184 -0.1052 4250TIP3 OH269323 4.128 0.422 10.429 -0.0681 -0.1620 -0.6032 4250TIP3 H169324 4.141 0.404 10.522 -2.3072 -0.2711 -0.2654 4250TIP3 H269325 4.215 0.448 10.398 0.6535 0.3216 1.6026 4251TIP3 OH269326 11.329 8.039 10.563 0.1649 0.1108 0.5285 4251TIP3 H169327 11.358 7.964 10.511 0.1348 -0.3659 1.1839 4251TIP3 H269328 11.241 8.058 10.532 -0.2454 -0.8224 1.1035 4252TIP3 OH269329 5.385 5.678 10.494 -0.2227 0.3183 -0.0884 4252TIP3 H169330 5.297 5.677 10.531 0.6277 -0.8023 2.0533 4252TIP3 H269331 5.414 5.768 10.504 -0.9664 0.6128 -0.4695 4253TIP3 OH269332 3.595 9.843 3.608 0.1150 0.4652 0.2327 4253TIP3 H169333 3.574 9.793 3.687 0.1457 1.3959 0.8362 4253TIP3 H269334 3.685 9.820 3.588 -0.2872 -0.7538 -0.2798 4254TIP3 OH269335 1.796 2.473 2.644 -0.6103 0.2646 0.3511 4254TIP3 H169336 1.819 2.393 2.690 -1.0642 1.0960 2.1100 4254TIP3 H269337 1.704 2.489 2.666 -0.2145 1.8761 1.0226 4255TIP3 OH269338 7.081 1.236 12.230 0.3885 -0.1619 0.0515 4255TIP3 H169339 7.173 1.219 12.250 1.3550 -0.2389 -3.6809 4255TIP3 H269340 7.076 1.330 12.217 0.4431 -0.3702 -1.6491 4256TIP3 OH269341 0.700 0.649 8.276 -0.0997 -0.0509 0.2407 4256TIP3 H169342 0.654 0.730 8.298 0.2287 0.7639 -1.9124 4256TIP3 H269343 0.785 0.677 8.242 0.9688 -1.4352 1.6287 4257TIP3 OH269344 1.773 10.640 12.296 -0.3684 0.3184 -0.3590 4257TIP3 H169345 1.863 10.654 12.267 -0.2155 1.3038 0.5105 4257TIP3 H269346 1.764 10.695 12.374 -2.0244 1.0016 -0.9827 4258TIP3 OH269347 6.241 10.503 1.782 0.4118 0.4376 -0.1750 4258TIP3 H169348 6.269 10.414 1.806 0.4641 0.1503 -1.2591 4258TIP3 H269349 6.312 10.536 1.727 0.2072 1.0049 -0.0972 4259TIP3 OH269350 3.924 1.443 9.469 -0.4708 -0.5084 -0.3238 4259TIP3 H169351 3.963 1.527 9.490 1.5875 -1.5590 0.3107 4259TIP3 H269352 3.921 1.440 9.374 1.0807 -0.4006 -0.3972 4260TIP3 OH269353 5.194 11.173 9.089 0.4126 0.3579 0.4180 4260TIP3 H169354 5.174 11.249 9.035 -0.8671 -0.8678 -0.9448 4260TIP3 H269355 5.128 11.108 9.065 2.4584 -1.8088 0.2020 4261TIP3 OH269356 11.184 6.800 0.123 -0.0020 0.2145 -0.1691 4261TIP3 H169357 11.182 6.868 0.056 -1.0302 0.9958 0.6169 4261TIP3 H269358 11.105 6.748 0.107 0.3567 -0.3107 -0.2642 4262TIP3 OH269359 7.352 0.205 2.898 0.1097 -0.2787 -0.1193 4262TIP3 H169360 7.363 0.292 2.935 1.3790 -0.6770 0.4688 4262TIP3 H269361 7.441 0.170 2.889 -0.4308 -2.2597 1.4774 4263TIP3 OH269362 2.633 3.760 13.175 0.5662 -0.5104 0.1544 4263TIP3 H169363 2.699 3.697 13.202 1.3451 0.3763 0.3585 4263TIP3 H269364 2.604 3.728 13.089 2.0105 -0.3759 -0.4245 4264TIP3 OH269365 8.393 10.266 3.104 -0.5205 0.2096 -0.3349 4264TIP3 H169366 8.313 10.317 3.115 0.3600 1.9520 -1.6088 4264TIP3 H269367 8.457 10.329 3.071 1.4176 -1.1049 0.7393 4265TIP3 OH269368 10.902 0.894 1.491 0.1024 0.2677 0.4124 4265TIP3 H169369 10.898 0.875 1.585 -0.1298 -3.6713 -0.2044 4265TIP3 H269370 10.811 0.894 1.462 0.1017 2.4348 0.2362 4266TIP3 OH269371 5.389 9.442 10.915 0.2217 0.5551 -0.4515 4266TIP3 H169372 5.345 9.526 10.928 1.1835 1.1775 -1.0942 4266TIP3 H269373 5.325 9.388 10.869 -1.4595 -0.0631 2.3887 4267TIP3 OH269374 6.699 0.079 13.053 0.5914 0.2324 0.0186 4267TIP3 H169375 6.770 0.143 13.052 2.4228 -1.6562 1.7012 4267TIP3 H269376 6.743 -0.006 13.054 -1.7111 -1.0268 0.8006 4268TIP3 OH269377 1.766 8.505 8.081 -0.4841 -0.9700 -0.0133 4268TIP3 H169378 1.784 8.430 8.024 -2.4685 -0.8906 -0.8118 4268TIP3 H269379 1.680 8.486 8.119 -0.2281 0.0942 1.1423 4269TIP3 OH269380 0.038 2.478 13.093 -0.1833 0.0642 -0.1479 4269TIP3 H169381 0.116 2.450 13.140 0.9440 0.1506 -1.8930 4269TIP3 H269382 0.071 2.525 13.017 -1.9668 1.1897 -0.2960 4270TIP3 OH269383 11.275 5.085 10.260 0.1385 0.5300 0.0724 4270TIP3 H169384 11.339 5.156 10.251 -0.0755 0.7774 0.4535 4270TIP3 H269385 11.301 5.040 10.341 0.6702 -0.2374 -0.5149 4271TIP3 OH269386 8.415 9.563 4.673 0.2691 -0.0775 0.1322 4271TIP3 H169387 8.391 9.633 4.611 -2.4216 1.2410 2.4400 4271TIP3 H269388 8.508 9.578 4.691 0.2097 1.7653 -0.8156 4272TIP3 OH269389 8.459 8.247 1.970 -0.2449 -0.2058 0.5002 4272TIP3 H169390 8.493 8.207 2.050 0.2691 -0.2468 0.2672 4272TIP3 H269391 8.469 8.341 1.984 -0.4880 -0.1982 0.6279 4273TIP3 OH269392 4.619 6.225 3.159 -0.3391 0.6548 -0.4219 4273TIP3 H169393 4.703 6.252 3.197 1.3466 -1.2024 -2.5406 4273TIP3 H269394 4.608 6.280 3.082 -0.8927 0.6484 -0.3497 4274TIP3 OH269395 9.787 1.317 0.320 -0.1853 0.9211 0.3052 4274TIP3 H169396 9.816 1.371 0.393 0.7820 -0.3819 0.9423 4274TIP3 H269397 9.856 1.252 0.310 -1.2666 -0.1656 -0.4469 4275TIP3 OH269398 4.422 6.218 11.551 0.6478 -0.0154 -0.2400 4275TIP3 H169399 4.425 6.168 11.469 1.1676 -0.8921 0.3024 4275TIP3 H269400 4.514 6.238 11.570 0.7673 -1.8062 1.3044 4276TIP3 OH269401 0.042 1.838 0.234 -0.4146 0.1930 -0.9062 4276TIP3 H169402 0.004 1.820 0.149 0.0942 -2.1389 -0.6982 4276TIP3 H269403 0.032 1.757 0.283 0.5177 1.0412 0.7926 4277TIP3 OH269404 4.542 6.462 2.940 -0.1415 0.2805 0.2293 4277TIP3 H169405 4.558 6.533 2.878 1.4670 0.2139 0.5171 4277TIP3 H269406 4.501 6.505 3.015 -0.0102 0.7649 0.0301 4278TIP3 OH269407 3.113 0.911 9.428 -0.5823 -0.3413 -0.1860 4278TIP3 H169408 3.116 0.819 9.454 2.6350 -1.0353 -2.2826 4278TIP3 H269409 3.194 0.948 9.463 -1.5675 1.5865 0.1664 4279TIP3 OH269410 8.623 10.021 3.603 0.4220 -0.4011 -0.3283 4279TIP3 H169411 8.605 10.019 3.697 1.2089 -1.5740 -0.1844 4279TIP3 H269412 8.705 9.974 3.593 -0.8923 -2.5626 -1.8605 4280TIP3 OH269413 7.370 7.651 0.696 -0.2506 -0.3033 -0.3474 4280TIP3 H169414 7.381 7.658 0.602 -1.5774 -1.6457 -0.6391 4280TIP3 H269415 7.334 7.563 0.710 -2.8802 0.8796 1.1174 4281TIP3 OH269416 0.013 9.762 1.939 0.4584 0.3218 -0.3717 4281TIP3 H169417 0.080 9.721 1.993 1.0327 1.5223 -0.1398 4281TIP3 H269418 0.038 9.741 1.849 1.2199 0.8290 -0.2906 4282TIP3 OH269419 6.870 6.972 2.134 -0.5245 -0.4096 -0.7076 4282TIP3 H169420 6.834 6.910 2.070 2.2599 -1.3601 -1.5252 4282TIP3 H269421 6.864 7.057 2.091 1.4378 -1.0514 -2.4174 4283TIP3 OH269422 5.436 9.287 13.137 0.4036 -0.0934 0.3017 4283TIP3 H169423 5.525 9.313 13.115 0.1222 1.1393 0.5299 4283TIP3 H269424 5.380 9.352 13.094 -0.3107 -0.0147 1.3077 4284TIP3 OH269425 3.940 6.004 1.284 0.0535 0.1143 -0.4920 4284TIP3 H169426 3.968 6.069 1.349 -0.3672 1.7214 -1.8302 4284TIP3 H269427 3.845 6.006 1.287 0.0326 -0.9306 -0.1124 4285TIP3 OH269428 3.328 0.967 2.291 -0.3310 -0.1787 -0.7892 4285TIP3 H169429 3.263 1.008 2.233 0.2796 0.2433 -1.1795 4285TIP3 H269430 3.354 1.036 2.350 0.2260 -0.1800 -1.0325 4286TIP3 OH269431 5.158 3.534 2.403 0.1120 -0.4624 -0.3682 4286TIP3 H169432 5.244 3.506 2.372 0.7441 -0.0211 0.9104 4286TIP3 H269433 5.169 3.545 2.498 -1.8281 -2.1176 0.1213 4287TIP3 OH269434 4.260 4.609 5.338 -0.2166 0.1699 0.0499 4287TIP3 H169435 4.351 4.626 5.363 -0.2508 1.6391 -0.7025 4287TIP3 H269436 4.224 4.559 5.411 0.8682 0.6221 0.9261 4288TIP3 OH269437 11.341 3.684 9.613 -0.3227 0.5757 -0.4954 4288TIP3 H169438 11.352 3.773 9.578 1.3064 -0.1894 -2.0691 4288TIP3 H269439 11.306 3.697 9.701 -2.6789 2.6844 -1.6111 4289TIP3 OH269440 7.354 10.200 0.577 0.4476 -0.1313 0.2705 4289TIP3 H169441 7.347 10.107 0.596 -2.1865 0.3627 2.2892 4289TIP3 H269442 7.425 10.231 0.634 2.3558 -1.0229 -1.4655 4290TIP3 OH269443 7.483 7.554 2.118 0.2810 0.0944 -0.3486 4290TIP3 H169444 7.472 7.600 2.035 0.3061 -0.4103 -0.6386 4290TIP3 H269445 7.455 7.464 2.098 1.2361 -0.2672 -0.0692 4291TIP3 OH269446 3.538 11.555 9.028 -0.1136 0.0601 -0.3053 4291TIP3 H169447 3.495 11.591 9.105 -1.1355 -0.2178 -0.7269 4291TIP3 H269448 3.567 11.467 9.054 -1.1345 -0.3320 -0.4535 4292TIP3 OH269449 8.634 10.907 4.239 -0.1035 0.2042 0.2199 4292TIP3 H169450 8.729 10.913 4.249 -0.1774 -0.6109 1.6541 4292TIP3 H269451 8.603 10.882 4.325 -1.5938 0.0377 -0.3451 4293TIP3 OH269452 9.149 6.810 12.739 -0.3161 -0.4060 -0.1715 4293TIP3 H169453 9.220 6.843 12.793 -0.5802 0.9091 -0.5912 4293TIP3 H269454 9.151 6.715 12.751 -0.0351 -0.1955 1.7096 4294TIP3 OH269455 4.956 4.830 0.032 0.2735 0.3377 -0.2869 4294TIP3 H169456 5.038 4.798 -0.005 -0.4881 0.5572 -2.2397 4294TIP3 H269457 4.965 4.815 0.126 2.2877 -0.2112 -0.5314 4295TIP3 OH269458 0.480 0.065 7.733 0.3934 -0.2990 -0.0099 4295TIP3 H169459 0.460 -0.018 7.691 -1.5061 0.0551 0.1183 4295TIP3 H269460 0.409 0.078 7.796 1.6340 0.5574 1.2793 4296TIP3 OH269461 11.304 4.695 2.113 -0.7068 0.4283 -0.2261 4296TIP3 H169462 11.283 4.764 2.050 0.4105 1.6382 0.6688 4296TIP3 H269463 11.380 4.728 2.160 0.4332 -1.8201 -0.3539 4297TIP3 OH269464 7.899 10.314 4.928 0.6286 0.2938 -0.4722 4297TIP3 H169465 7.827 10.376 4.942 0.5818 0.4214 -1.2199 4297TIP3 H269466 7.924 10.286 5.016 -1.7247 -1.3539 -0.2249 4298TIP3 OH269467 9.897 8.789 11.837 -0.2055 0.1990 0.5907 4298TIP3 H169468 9.891 8.847 11.913 -0.7316 -0.9546 1.4505 4298TIP3 H269469 9.973 8.822 11.788 -1.2856 2.4602 0.2973 4299TIP3 OH269470 4.041 0.466 4.103 -0.0624 0.1397 -0.4869 4299TIP3 H169471 4.065 0.374 4.099 0.9619 0.4317 -1.2741 4299TIP3 H269472 4.054 0.490 4.195 4.2569 0.6383 -1.0321 4300TIP3 OH269473 5.833 6.232 1.779 -0.3567 -0.3788 0.7335 4300TIP3 H169474 5.860 6.318 1.748 1.2429 -1.5061 -1.1686 4300TIP3 H269475 5.738 6.240 1.792 -0.2091 1.6973 0.8332 4301TIP3 OH269476 8.327 5.700 12.186 0.1569 -0.0013 0.4227 4301TIP3 H169477 8.415 5.725 12.157 0.4416 -1.8720 -0.4546 4301TIP3 H269478 8.271 5.772 12.158 1.3811 1.1628 0.8769 4302TIP3 OH269479 6.080 7.507 0.128 -0.0684 -0.3293 0.1854 4302TIP3 H169480 6.176 7.514 0.126 -0.0129 0.3499 2.4562 4302TIP3 H269481 6.054 7.502 0.036 2.2304 -2.0096 -0.4638 4303TIP3 OH269482 1.072 0.980 10.462 0.5857 0.1672 0.5955 4303TIP3 H169483 1.124 1.027 10.527 0.3965 0.7241 0.3444 4303TIP3 H269484 0.996 1.035 10.447 -0.6299 -1.1159 1.7282 4304TIP3 OH269485 2.425 4.158 10.388 -0.5044 0.4010 0.3529 4304TIP3 H169486 2.453 4.140 10.478 0.2916 -0.4624 -0.0436 4304TIP3 H269487 2.454 4.081 10.339 -4.1909 -0.9873 -0.0156 4305TIP3 OH269488 2.200 10.937 0.598 0.0856 0.3642 0.6436 4305TIP3 H169489 2.172 11.001 0.663 -2.3612 0.5366 -0.5116 4305TIP3 H269490 2.124 10.880 0.586 1.9997 -2.5493 1.2889 4306TIP3 OH269491 9.268 6.081 0.553 0.6827 0.6477 -0.4475 4306TIP3 H169492 9.240 5.990 0.546 2.4206 0.0952 -0.6313 4306TIP3 H269493 9.202 6.130 0.506 -0.4462 -0.4797 -0.0899 4307TIP3 OH269494 0.831 3.597 3.916 -0.6241 -0.2698 0.2214 4307TIP3 H169495 0.783 3.573 3.995 -1.7068 -0.3079 -0.4295 4307TIP3 H269496 0.771 3.654 3.868 0.0983 -0.0796 -0.4833 4308TIP3 OH269497 4.388 2.782 11.327 -0.1136 -0.5108 0.2650 4308TIP3 H169498 4.409 2.872 11.350 -1.8236 0.2682 -0.9642 4308TIP3 H269499 4.396 2.733 11.409 -0.6460 1.0603 1.2984 4309TIP3 OH269500 7.421 2.976 10.605 0.9558 0.0602 0.2535 4309TIP3 H169501 7.327 2.960 10.613 0.7133 0.0168 -2.1186 4309TIP3 H269502 7.461 2.892 10.626 0.4218 -0.1412 0.4954 4310TIP3 OH269503 3.588 11.719 2.046 0.0274 -0.4151 -0.2284 4310TIP3 H169504 3.660 11.658 2.054 -1.3621 -2.5885 -2.7266 4310TIP3 H269505 3.520 11.685 2.104 0.4448 0.7841 1.0026 4311TIP3 OH269506 4.818 7.863 4.958 -0.3608 0.2062 0.4938 4311TIP3 H169507 4.908 7.832 4.954 0.1984 1.8183 -1.9500 4311TIP3 H269508 4.768 7.800 4.906 -0.1409 0.6266 -0.2508 4312TIP3 OH269509 4.616 2.804 12.451 -0.1966 -0.1160 0.5495 4312TIP3 H169510 4.632 2.877 12.511 0.7448 -0.7509 1.0970 4312TIP3 H269511 4.702 2.763 12.440 -0.7167 -1.1648 0.2861 4313TIP3 OH269512 6.819 3.942 9.832 0.6607 -0.0276 -0.3389 4313TIP3 H169513 6.792 3.993 9.908 -0.2702 0.9220 -1.2842 4313TIP3 H269514 6.853 3.860 9.869 -0.6751 0.0012 1.0540 4314TIP3 OH269515 10.789 0.891 4.122 -0.1018 0.1829 0.3497 4314TIP3 H169516 10.833 0.963 4.169 0.2715 0.3640 -0.2659 4314TIP3 H269517 10.789 0.919 4.030 -0.8753 -0.1422 0.2434 4315TIP3 OH269518 10.064 10.745 0.839 0.2382 0.5730 -0.4484 4315TIP3 H169519 9.970 10.735 0.821 0.0379 -0.5420 1.0254 4315TIP3 H269520 10.075 10.711 0.927 1.6928 2.6406 0.2523 4316TIP3 OH269521 10.562 6.626 12.757 0.4099 -0.2197 -0.3365 4316TIP3 H169522 10.490 6.683 12.730 0.7111 0.0920 -0.4885 4316TIP3 H269523 10.639 6.684 12.759 0.5409 -0.4032 0.4371 4317TIP3 OH269524 7.606 4.462 12.233 -0.7966 0.1661 -0.0637 4317TIP3 H169525 7.540 4.504 12.288 1.0670 1.4400 1.3062 4317TIP3 H269526 7.642 4.391 12.287 1.7810 2.0778 0.9269 4318TIP3 OH269527 5.417 7.282 3.967 -0.3028 -0.0379 0.0926 4318TIP3 H169528 5.506 7.314 3.979 0.1189 -1.2376 0.3787 4318TIP3 H269529 5.363 7.361 3.959 0.8235 0.7013 -0.4194 4319TIP3 OH269530 3.891 2.246 9.228 -1.0100 0.2142 -0.5480 4319TIP3 H169531 3.914 2.158 9.259 0.2413 0.8974 0.5932 4319TIP3 H269532 3.853 2.288 9.305 1.3680 1.6860 -0.0690 4320TIP3 OH269533 6.352 5.264 2.618 -0.5765 -0.1070 -0.1844 4320TIP3 H169534 6.260 5.240 2.622 -0.8152 0.1842 -2.4782 4320TIP3 H269535 6.356 5.332 2.551 1.2384 0.3647 0.3374 4321TIP3 OH269536 10.306 0.861 3.380 0.5905 0.4486 0.0197 4321TIP3 H169537 10.321 0.788 3.439 -1.7974 1.0959 1.5938 4321TIP3 H269538 10.217 0.891 3.401 0.0170 1.4057 -3.1857 4322TIP3 OH269539 1.857 0.607 2.801 -0.2546 0.2673 0.3224 4322TIP3 H169540 1.854 0.578 2.892 -2.0745 -0.6587 0.0100 4322TIP3 H269541 1.873 0.702 2.807 0.9616 0.0160 1.5219 4323TIP3 OH269542 1.432 5.230 0.581 -0.0830 -0.3139 0.2504 4323TIP3 H169543 1.405 5.258 0.494 -0.2120 0.5319 0.5554 4323TIP3 H269544 1.409 5.303 0.639 1.3773 -0.2259 0.7651 4324TIP3 OH269545 0.896 0.017 9.282 -0.2399 -0.6214 0.1391 4324TIP3 H169546 0.832 0.076 9.242 0.8334 0.2439 -0.3491 4324TIP3 H269547 0.914 0.056 9.368 -0.1440 -0.6926 0.1508 4325TIP3 OH269548 6.921 7.022 11.896 0.0872 -0.1178 -0.2272 4325TIP3 H169549 6.844 7.066 11.930 -0.6122 -1.4600 -0.0189 4325TIP3 H269550 6.914 7.032 11.801 1.5167 2.7532 -0.1362 4326TIP3 OH269551 9.499 2.332 12.700 0.2822 0.1292 0.6551 4326TIP3 H169552 9.551 2.253 12.717 0.9743 0.6893 1.1785 4326TIP3 H269553 9.495 2.377 12.785 1.4435 1.5745 -0.0148 4327TIP3 OH269554 5.313 7.700 8.846 0.0282 0.3124 0.3020 4327TIP3 H169555 5.407 7.719 8.843 0.2862 -0.9420 -0.3846 4327TIP3 H269556 5.308 7.605 8.835 -1.2908 0.2542 1.2234 4328TIP3 OH269557 7.454 10.776 1.971 -0.6243 -0.2052 -0.2451 4328TIP3 H169558 7.413 10.725 1.901 -0.2660 -1.0178 0.1177 4328TIP3 H269559 7.532 10.814 1.931 -1.1633 0.4863 -0.6560 4329TIP3 OH269560 1.452 6.966 4.508 0.3397 0.4919 0.1442 4329TIP3 H169561 1.440 6.970 4.603 -1.0823 -0.6405 0.0446 4329TIP3 H269562 1.378 7.015 4.472 0.8007 0.8103 -0.3815 4330TIP3 OH269563 7.021 5.213 3.043 -0.4007 -0.4709 -0.3535 4330TIP3 H169564 7.112 5.194 3.069 -0.0206 0.9757 -0.5653 4330TIP3 H269565 6.968 5.173 3.112 0.3420 -2.1077 -0.6821 4331TIP3 OH269566 5.015 3.158 11.455 0.0372 0.1711 0.1229 4331TIP3 H169567 5.051 3.243 11.481 -0.9495 0.0018 2.2276 4331TIP3 H269568 4.921 3.167 11.467 -0.2687 -0.6848 -1.3653 4332TIP3 OH269569 6.022 6.250 11.324 0.6920 -0.3562 -0.8645 4332TIP3 H169570 6.078 6.300 11.384 0.4618 0.9713 -1.6996 4332TIP3 H269571 6.016 6.163 11.363 3.3270 -0.5649 -0.7212 4333TIP3 OH269572 6.504 1.394 12.237 0.4492 0.0114 0.5196 4333TIP3 H169573 6.537 1.335 12.305 -0.2006 -1.2791 -0.2643 4333TIP3 H269574 6.409 1.396 12.251 0.1640 -1.1712 -1.0149 4334TIP3 OH269575 7.953 3.661 1.840 0.1304 0.8539 0.3608 4334TIP3 H169576 7.859 3.676 1.847 0.2973 1.4234 1.6905 4334TIP3 H269577 7.974 3.684 1.749 -1.1579 -0.2806 -0.2635 4335TIP3 OH269578 9.140 2.285 9.665 0.0409 0.0481 0.5495 4335TIP3 H169579 9.075 2.312 9.601 0.4526 2.5595 1.1160 4335TIP3 H269580 9.224 2.287 9.618 0.3483 1.9293 1.1047 4336TIP3 OH269581 2.164 7.416 12.061 0.4419 -0.5804 -0.9324 4336TIP3 H169582 2.221 7.360 12.114 -1.6360 -0.7030 1.3807 4336TIP3 H269583 2.217 7.493 12.042 1.7625 -1.1802 0.1189 4337TIP3 OH269584 2.977 11.681 4.676 0.8126 0.3578 0.1391 4337TIP3 H169585 3.056 11.655 4.723 -0.3514 -2.9567 0.5037 4337TIP3 H269586 2.921 11.721 4.743 0.3713 -1.5767 0.9770 4338TIP3 OH269587 11.410 9.798 1.256 0.1578 -0.7198 0.6315 4338TIP3 H169588 11.449 9.780 1.341 2.2212 1.5422 0.3078 4338TIP3 H269589 11.432 9.890 1.239 -2.0789 -0.4679 -1.3941 4339TIP3 OH269590 8.661 9.478 4.160 0.3393 0.3531 0.1588 4339TIP3 H169591 8.736 9.485 4.100 -0.6676 -0.0699 -1.2127 4339TIP3 H269592 8.594 9.432 4.109 0.6042 -3.3707 2.7445 4340TIP3 OH269593 10.108 5.134 9.488 -0.0204 0.3149 -0.2220 4340TIP3 H169594 10.086 5.121 9.580 2.1108 -1.9249 0.0783 4340TIP3 H269595 10.130 5.227 9.481 -0.4200 0.5665 1.4587 4341TIP3 OH269596 5.533 7.910 10.396 -0.2689 -0.7091 -0.4142 4341TIP3 H169597 5.580 7.986 10.360 1.0932 -1.8629 -1.1693 4341TIP3 H269598 5.602 7.854 10.431 -1.3116 -1.2645 0.8354 4342TIP3 OH269599 6.012 0.554 0.155 0.0449 0.0108 0.0326 4342TIP3 H169600 5.961 0.609 0.095 -0.1733 -1.3909 -1.1197 4342TIP3 H269601 6.069 0.616 0.201 -0.4226 1.2456 -0.9851 4343TIP3 OH269602 2.540 6.864 11.781 0.5522 -0.0228 -0.5154 4343TIP3 H169603 2.448 6.889 11.782 0.7036 0.5587 0.4386 4343TIP3 H269604 2.540 6.770 11.760 -0.4773 -0.7864 2.4309 4344TIP3 OH269605 6.789 11.601 10.026 0.4193 -0.3719 -0.6435 4344TIP3 H169606 6.779 11.696 10.020 0.3363 -0.4724 -2.6995 4344TIP3 H269607 6.727 11.575 10.094 -1.7494 0.7714 -2.0492 4345TIP3 OH269608 2.626 1.409 10.056 -0.0307 0.1534 -0.7731 4345TIP3 H169609 2.673 1.410 9.973 0.6298 -0.2370 -0.4205 4345TIP3 H269610 2.536 1.390 10.033 -0.3301 2.3234 -1.6054 4346TIP3 OH269611 3.103 5.270 11.996 0.0024 0.2550 0.3911 4346TIP3 H169612 3.032 5.208 11.980 -1.2790 1.5463 0.8368 4346TIP3 H269613 3.058 5.351 12.022 1.4681 2.1137 -2.3577 4347TIP3 OH269614 3.797 11.230 12.042 -0.0928 0.1117 -0.2968 4347TIP3 H169615 3.888 11.222 12.069 0.2995 -1.7696 -1.9425 4347TIP3 H269616 3.765 11.306 12.089 1.5100 -0.7931 2.4719 4348TIP3 OH269617 11.185 2.639 2.720 0.1712 -0.1356 0.8181 4348TIP3 H169618 11.161 2.566 2.663 -0.0827 0.6810 -0.1613 4348TIP3 H269619 11.190 2.715 2.661 1.7569 0.3990 1.5753 4349TIP3 OH269620 5.403 9.135 5.285 -0.3662 -0.1283 0.0750 4349TIP3 H169621 5.476 9.187 5.251 -0.6156 -0.6470 -1.3518 4349TIP3 H269622 5.326 9.170 5.240 -1.2977 1.4666 2.7256 4350TIP3 OH269623 9.690 4.073 3.237 -0.1934 -0.2407 0.2746 4350TIP3 H169624 9.628 4.134 3.198 -0.6377 -0.8630 0.0073 4350TIP3 H269625 9.721 4.118 3.315 -0.2027 0.5055 -0.1383 4351TIP3 OH269626 5.111 8.650 2.523 0.4939 0.6269 0.1114 4351TIP3 H169627 5.172 8.627 2.593 -0.5812 -1.0423 0.5534 4351TIP3 H269628 5.029 8.608 2.548 -0.0196 0.3008 -1.9357 4352TIP3 OH269629 4.968 10.546 1.087 -0.4242 -0.5290 0.9019 4352TIP3 H169630 4.968 10.567 1.181 -1.3062 0.0917 0.7728 4352TIP3 H269631 4.955 10.630 1.043 1.9250 -0.5062 0.1112 4353TIP3 OH269632 3.366 0.887 9.163 0.0220 -0.7703 0.3905 4353TIP3 H169633 3.389 0.864 9.253 -0.6216 0.4700 0.8853 4353TIP3 H269634 3.402 0.815 9.111 -0.9937 -2.3556 1.7683 4354TIP3 OH269635 9.876 7.985 0.672 0.0626 -0.3105 0.1489 4354TIP3 H169636 9.845 8.033 0.595 -0.1704 -0.1232 0.3575 4354TIP3 H269637 9.818 7.909 0.677 -0.0563 -0.2117 0.2629 4355TIP3 OH269638 7.895 8.122 13.145 0.8627 0.0669 -0.7087 4355TIP3 H169639 7.925 8.083 13.063 -0.7190 -1.1100 -0.7689 4355TIP3 H269640 7.883 8.215 13.123 1.0137 -0.1223 -1.6421 4356TIP3 OH269641 5.709 7.671 0.571 0.6236 0.1852 0.3094 4356TIP3 H169642 5.789 7.685 0.620 1.3811 -0.6407 -0.6452 4356TIP3 H269643 5.719 7.726 0.493 -1.0993 2.4533 1.5419 4357TIP3 OH269644 1.278 6.499 11.634 0.0774 -0.0387 -0.3786 4357TIP3 H169645 1.331 6.468 11.708 -0.6931 -0.2818 0.0884 4357TIP3 H269646 1.322 6.579 11.605 1.2200 -0.7305 -0.6059 4358TIP3 OH269647 2.417 9.466 4.284 0.2192 0.0461 -0.2626 4358TIP3 H169648 2.328 9.456 4.251 0.1855 -0.8568 0.0633 4358TIP3 H269649 2.423 9.402 4.355 0.7392 0.9464 0.5289 4359TIP3 OH269650 2.584 5.120 10.708 -0.0843 -0.4524 0.0355 4359TIP3 H169651 2.614 5.106 10.798 -0.8690 2.7193 0.8824 4359TIP3 H269652 2.507 5.063 10.700 0.9978 -2.0895 0.7280 4360TIP3 OH269653 5.419 3.250 1.640 -0.0047 0.0186 -0.4945 4360TIP3 H169654 5.342 3.269 1.587 1.6131 2.3455 -2.2512 4360TIP3 H269655 5.391 3.270 1.730 -1.7690 -0.4052 -0.9110 4361TIP3 OH269656 1.289 5.786 12.440 0.7111 0.3666 0.0216 4361TIP3 H169657 1.307 5.741 12.357 2.0988 -1.3045 1.1713 4361TIP3 H269658 1.195 5.771 12.455 0.5111 0.4029 -1.0411 4362TIP3 OH269659 5.496 7.922 9.297 -0.1992 -0.1148 0.0660 4362TIP3 H169660 5.564 7.878 9.348 -0.6789 -1.9680 -0.7767 4362TIP3 H269661 5.523 7.909 9.206 -2.3534 -2.2403 -0.3677 4363TIP3 OH269662 5.888 7.822 10.879 1.1254 -0.6926 -0.6055 4363TIP3 H169663 5.952 7.845 10.946 -0.2329 -1.6562 1.0918 4363TIP3 H269664 5.903 7.729 10.862 -0.1237 -1.0648 0.1953 4364TIP3 OH269665 6.765 1.191 9.569 0.3513 0.3505 -0.1014 4364TIP3 H169666 6.798 1.276 9.539 0.0489 0.0565 -1.2861 4364TIP3 H269667 6.783 1.131 9.497 1.1560 -0.7526 0.9717 4365TIP3 OH269668 8.145 3.631 3.455 -0.3521 0.4021 -0.8094 4365TIP3 H169669 8.116 3.566 3.520 -2.1897 1.0469 -0.9412 4365TIP3 H269670 8.221 3.590 3.413 -0.5061 -0.9851 0.1887 4366TIP3 OH269671 1.750 4.924 13.015 0.2881 0.2736 -0.3990 4366TIP3 H169672 1.673 4.958 13.062 1.0582 0.4457 0.7714 4366TIP3 H269673 1.729 4.937 12.922 -0.4841 1.6805 -0.0585 4367TIP3 OH269674 2.207 2.511 10.896 0.3500 -0.5845 -0.4529 4367TIP3 H169675 2.127 2.559 10.877 -0.7228 -2.6663 -1.4386 4367TIP3 H269676 2.182 2.419 10.894 2.7817 -1.3190 -0.9077 4368TIP3 OH269677 9.529 9.856 0.438 0.2599 0.1023 0.1697 4368TIP3 H169678 9.585 9.784 0.466 0.6927 0.6914 0.8965 4368TIP3 H269679 9.590 9.921 0.402 -0.1584 -0.0392 -0.8222 4369TIP3 OH269680 4.944 10.707 11.500 -0.0371 -0.4435 0.2217 4369TIP3 H169681 4.924 10.752 11.418 0.5704 0.6732 0.6605 4369TIP3 H269682 4.938 10.776 11.567 1.8425 -0.7757 0.7972 4370TIP3 OH269683 3.184 3.792 13.123 0.4202 -0.3643 -0.5798 4370TIP3 H169684 3.151 3.713 13.165 -0.6730 0.1689 -0.3876 4370TIP3 H269685 3.194 3.855 13.195 0.3361 -0.0274 -0.8604 4371TIP3 OH269686 6.608 9.772 3.231 -0.4627 0.3977 -0.6104 4371TIP3 H169687 6.630 9.738 3.144 -0.3801 -0.7913 -0.1349 4371TIP3 H269688 6.513 9.781 3.230 -0.3744 1.3685 -1.1668 4372TIP3 OH269689 1.075 6.873 4.095 -0.1754 -0.0754 -0.1086 4372TIP3 H169690 1.105 6.942 4.155 -0.8279 0.4412 -0.3625 4372TIP3 H269691 0.981 6.886 4.090 -0.2658 -0.8320 -0.3711 4373TIP3 OH269692 10.623 6.753 2.494 0.4237 0.1821 -0.0244 4373TIP3 H169693 10.565 6.677 2.490 0.0404 0.4949 -0.5223 4373TIP3 H269694 10.564 6.828 2.497 0.7993 0.4632 0.4990 4374TIP3 OH269695 2.375 4.998 1.141 0.1327 0.7237 -0.0766 4374TIP3 H169696 2.390 5.085 1.180 0.1962 0.6818 -0.0068 4374TIP3 H269697 2.447 4.987 1.079 -0.4033 1.1238 -0.7885 4375TIP3 OH269698 6.943 8.681 11.368 -0.0879 -0.2528 -0.0367 4375TIP3 H169699 6.859 8.670 11.324 -0.3570 1.1105 0.0714 4375TIP3 H269700 6.929 8.646 11.456 0.6311 -3.5512 -1.1225 4376TIP3 OH269701 5.762 3.404 10.886 0.0732 0.0859 -0.0517 4376TIP3 H169702 5.830 3.377 10.948 0.3299 0.4081 -0.1879 4376TIP3 H269703 5.737 3.323 10.841 -0.1126 -0.1527 0.4629 4377TIP3 OH269704 5.834 9.823 2.285 0.4460 0.2815 -0.1865 4377TIP3 H169705 5.831 9.801 2.192 3.5740 0.8064 -0.5354 4377TIP3 H269706 5.792 9.749 2.329 1.6377 -1.4852 -1.8686 4378TIP3 OH269707 5.098 4.289 2.094 -0.7453 0.2027 -0.0884 4378TIP3 H169708 5.003 4.275 2.100 -0.6746 0.0781 0.9643 4378TIP3 H269709 5.110 4.383 2.107 -0.7297 0.2246 -0.2642 4379TIP3 OH269710 1.899 0.843 9.064 0.2860 -0.2701 -0.1856 4379TIP3 H169711 1.908 0.905 8.992 1.9633 -1.1070 -0.7426 4379TIP3 H269712 1.902 0.757 9.022 0.7006 -0.7597 0.8243 4380TIP3 OH269713 7.686 8.879 10.753 -0.0255 -0.0149 -0.3962 4380TIP3 H169714 7.692 8.785 10.770 0.0062 -0.2261 -1.5133 4380TIP3 H269715 7.777 8.908 10.751 -0.0474 0.1208 0.3346 4381TIP3 OH269716 3.671 5.088 4.575 0.1709 -0.5065 0.3152 4381TIP3 H169717 3.577 5.094 4.556 -0.0645 0.4119 1.6794 4381TIP3 H269718 3.679 5.008 4.626 -0.3706 0.9088 2.7607 4382TIP3 OH269719 6.578 3.487 0.117 0.1244 0.2504 -0.5112 4382TIP3 H169720 6.574 3.570 0.163 0.1602 1.1027 -1.9783 4382TIP3 H269721 6.642 3.435 0.166 1.0335 1.5521 -0.2674 4383TIP3 OH269722 10.355 10.691 3.073 -0.1879 0.3610 -0.3746 4383TIP3 H169723 10.384 10.632 3.142 -1.2649 -2.1662 -1.9418 4383TIP3 H269724 10.434 10.737 3.045 0.3719 1.0004 2.0399 4384TIP3 OH269725 5.883 10.591 10.784 0.0496 0.2438 -0.6904 4384TIP3 H169726 5.894 10.655 10.714 -0.2218 0.5440 -0.4577 4384TIP3 H269727 5.831 10.636 10.850 -0.3639 -0.2975 -0.6421 4385TIP3 OH269728 0.758 8.993 0.582 -0.0494 0.3663 -0.5964 4385TIP3 H169729 0.783 9.037 0.663 0.5252 -0.8348 -0.0967 4385TIP3 H269730 0.739 9.064 0.521 2.9746 1.4108 -0.4950 4386TIP3 OH269731 3.147 6.122 5.126 -0.0837 0.4241 0.3805 4386TIP3 H169732 3.066 6.164 5.096 -0.9979 -1.6512 -0.2506 4386TIP3 H269733 3.169 6.060 5.057 0.9582 -0.4519 1.4488 4387TIP3 OH269734 7.170 0.314 0.029 0.3615 0.3140 -0.3532 4387TIP3 H169735 7.171 0.333 0.123 -1.8728 -0.0428 -0.2153 4387TIP3 H269736 7.134 0.392 -0.012 1.7296 0.6379 -0.9946 4388TIP3 OH269737 3.604 11.654 12.471 -0.5513 0.4555 -0.4970 4388TIP3 H169738 3.613 11.736 12.520 1.0135 0.6755 -1.1195 4388TIP3 H269739 3.586 11.588 12.538 0.4196 0.9414 0.2685 4389TIP3 OH269740 6.595 2.905 10.145 0.1882 0.3285 0.2789 4389TIP3 H169741 6.621 2.997 10.136 -0.1765 0.3071 -1.0794 4389TIP3 H269742 6.662 2.856 10.098 0.2108 -0.0984 0.7383 4390TIP3 OH269743 7.571 3.613 2.467 0.1532 0.5416 -0.1096 4390TIP3 H169744 7.580 3.518 2.464 -1.2870 0.2540 2.2143 4390TIP3 H269745 7.517 3.634 2.391 0.4523 -0.4982 -0.6269 4391TIP3 OH269746 8.560 10.228 0.160 -0.3662 0.6927 -1.1020 4391TIP3 H169747 8.578 10.287 0.233 0.7966 0.0969 -0.8934 4391TIP3 H269748 8.466 10.238 0.145 -0.4644 1.4831 -0.1117 4392TIP3 OH269749 11.038 5.255 11.955 -0.0182 -0.3000 0.3287 4392TIP3 H169750 11.132 5.251 11.968 -0.0278 1.1274 0.9931 4392TIP3 H269751 11.025 5.232 11.863 0.9304 -0.7892 0.3032 4393TIP3 OH269752 7.669 11.371 11.328 0.2123 0.0122 -0.5251 4393TIP3 H169753 7.736 11.302 11.328 0.5518 0.3365 0.3170 4393TIP3 H269754 7.591 11.328 11.365 0.4281 0.0755 0.0149 4394TIP3 OH269755 4.226 5.557 11.938 -0.0748 -0.2638 0.0668 4394TIP3 H169756 4.232 5.651 11.924 0.7248 0.0115 1.9333 4394TIP3 H269757 4.160 5.527 11.875 -2.5613 2.0124 1.4019 4395TIP3 OH269758 0.182 10.242 3.766 -0.2915 -0.1851 0.2668 4395TIP3 H169759 0.144 10.319 3.809 0.8072 1.4713 -1.5920 4395TIP3 H269760 0.178 10.174 3.833 -0.3891 1.7389 2.3656 4396TIP3 OH269761 11.311 8.363 0.078 -0.7965 0.5661 -0.0017 4396TIP3 H169762 11.265 8.288 0.039 0.5125 -0.9827 1.2686 4396TIP3 H269763 11.294 8.355 0.172 -1.4898 2.5160 0.0845 4397TIP3 OH269764 1.462 4.475 10.514 -0.0574 0.5315 -0.2915 4397TIP3 H169765 1.496 4.414 10.448 0.3761 0.3916 0.0561 4397TIP3 H269766 1.382 4.510 10.475 -0.4361 -0.4267 -0.4042 4398TIP3 OH269767 0.732 11.251 11.927 -0.5532 0.0529 -0.0428 4398TIP3 H169768 0.723 11.334 11.973 -1.3360 0.5155 -0.9870 4398TIP3 H269769 0.654 11.246 11.871 0.1306 -0.6924 -0.9682 4399TIP3 OH269770 8.886 10.228 3.407 0.1044 0.4376 0.3471 4399TIP3 H169771 8.892 10.319 3.379 0.6990 0.9383 1.9990 4399TIP3 H269772 8.896 10.178 3.326 -0.4794 1.8171 -0.6262 4400TIP3 OH269773 3.120 4.585 11.298 0.1911 -0.1619 0.1462 4400TIP3 H169774 3.189 4.529 11.262 -1.2373 -1.3053 -0.9103 4400TIP3 H269775 3.085 4.536 11.372 -1.8832 -1.3442 -1.5084 4401TIP3 OH269776 10.664 4.809 1.366 -0.1322 -0.3411 -0.2169 4401TIP3 H169777 10.638 4.835 1.278 -1.8918 -2.9799 -0.5915 4401TIP3 H269778 10.614 4.867 1.424 -0.1529 0.3842 -0.9355 4402TIP3 OH269779 4.425 1.531 1.850 -0.3285 0.1133 -0.5487 4402TIP3 H169780 4.480 1.453 1.841 -0.3395 -0.1977 1.4950 4402TIP3 H269781 4.445 1.564 1.938 -1.8337 1.2339 -0.5852 4403TIP3 OH269782 7.243 2.395 8.459 0.1125 0.1873 0.3985 4403TIP3 H169783 7.229 2.327 8.525 2.3378 -0.7073 0.0440 4403TIP3 H269784 7.219 2.353 8.376 1.0084 -0.0376 0.2374 4404TIP3 OH269785 10.188 2.172 2.296 -0.2774 0.7687 0.6270 4404TIP3 H169786 10.251 2.101 2.303 -1.6171 -0.7859 -1.7941 4404TIP3 H269787 10.118 2.149 2.357 -1.0412 -0.4735 -0.6401 4405TIP3 OH269788 5.952 3.470 0.119 0.5651 -0.3028 -0.4334 4405TIP3 H169789 5.915 3.494 0.204 -0.3491 -0.9070 -0.6564 4405TIP3 H269790 6.031 3.421 0.141 0.7967 0.2581 0.0478 4406TIP3 OH269791 7.590 0.196 1.581 0.3122 -0.6164 -0.2396 4406TIP3 H169792 7.644 0.179 1.658 3.5419 -0.7845 -2.3281 4406TIP3 H269793 7.571 0.110 1.545 -1.4064 -0.5548 0.4097 4407TIP3 OH269794 9.125 8.537 12.344 -0.1391 -0.9474 0.3601 4407TIP3 H169795 9.120 8.540 12.249 -0.0366 -0.0605 0.3714 4407TIP3 H269796 9.087 8.620 12.372 -0.7719 -1.4784 1.1212 4408TIP3 OH269797 2.964 8.270 9.212 -0.2307 0.1626 0.1083 4408TIP3 H169798 3.021 8.258 9.288 -0.8084 -0.7543 0.4240 4408TIP3 H269799 2.919 8.353 9.229 1.9912 1.6583 -0.8420 4409TIP3 OH269800 6.567 11.417 11.265 -0.1605 0.6535 0.1002 4409TIP3 H169801 6.573 11.383 11.354 1.5704 -0.0547 -0.2340 4409TIP3 H269802 6.513 11.496 11.272 1.2781 1.5346 2.0708 4410TIP3 OH269803 5.530 0.401 3.143 -0.2847 0.6857 0.4229 4410TIP3 H169804 5.448 0.450 3.136 -0.5558 0.5106 1.9996 4410TIP3 H269805 5.542 0.388 3.237 0.6097 -0.8840 0.1196 4411TIP3 OH269806 4.890 9.813 0.939 -0.0527 -0.2938 -0.7975 4411TIP3 H169807 4.841 9.773 0.867 0.6029 0.0292 -1.4326 4411TIP3 H269808 4.835 9.886 0.967 -1.3880 -1.7543 0.5550 4412TIP3 OH269809 4.400 0.882 4.774 0.1253 -0.6565 -0.0434 4412TIP3 H169810 4.495 0.877 4.763 0.0628 -0.3528 -0.8283 4412TIP3 H269811 4.384 0.972 4.801 -0.0873 -0.0935 -1.8966 4413TIP3 OH269812 3.691 5.407 2.537 -0.4401 0.2382 -0.2041 4413TIP3 H169813 3.666 5.324 2.577 0.6772 0.2450 0.5291 4413TIP3 H269814 3.753 5.447 2.598 2.1221 -0.1983 -2.2985 4414TIP3 OH269815 8.358 5.857 3.075 0.1982 0.6168 1.2729 4414TIP3 H169816 8.334 5.902 2.994 1.8891 0.0158 0.3806 4414TIP3 H269817 8.416 5.918 3.120 -0.2612 0.7064 1.7555 4415TIP3 OH269818 5.862 7.373 1.245 -0.2250 0.3451 -0.3477 4415TIP3 H169819 5.888 7.429 1.318 -0.2422 0.3210 -0.3234 4415TIP3 H269820 5.921 7.398 1.173 -0.8062 1.0122 -0.6060 4416TIP3 OH269821 0.421 0.817 2.452 0.4879 -0.2785 -0.1224 4416TIP3 H169822 0.379 0.903 2.453 0.3614 -0.3377 -0.3266 4416TIP3 H269823 0.349 0.754 2.454 0.5825 -0.3801 0.1212 4417TIP3 OH269824 5.666 2.438 11.144 -0.1912 -0.2985 0.4759 4417TIP3 H169825 5.694 2.369 11.204 -0.2491 -1.1893 -0.4901 4417TIP3 H269826 5.582 2.407 11.110 0.2871 -0.2809 -0.7807 4418TIP3 OH269827 8.568 11.372 11.149 -0.3891 -0.1393 0.6691 4418TIP3 H169828 8.494 11.311 11.145 -0.8196 0.3289 1.2575 4418TIP3 H269829 8.582 11.399 11.058 -1.9207 0.9094 0.7146 4419TIP3 OH269830 4.311 10.137 4.680 -0.0152 -0.0237 -0.0805 4419TIP3 H169831 4.228 10.101 4.649 0.0350 -2.1244 1.9614 4419TIP3 H269832 4.301 10.144 4.775 1.6576 1.0638 0.0710 4420TIP3 OH269833 6.914 9.768 10.720 0.0727 -0.2806 -0.0142 4420TIP3 H169834 6.867 9.697 10.676 -0.5853 0.3555 -0.3801 4420TIP3 H269835 6.860 9.845 10.703 1.3284 0.5097 -0.5722 4421TIP3 OH269836 1.181 5.578 0.244 0.4296 0.0826 -0.0544 4421TIP3 H169837 1.191 5.564 0.150 0.8177 1.2551 -0.2128 4421TIP3 H269838 1.090 5.608 0.254 0.7730 1.2516 -0.2546 4422TIP3 OH269839 7.680 10.086 5.124 -0.3355 0.0704 -0.1350 4422TIP3 H169840 7.741 10.026 5.081 0.4890 0.7292 0.0851 4422TIP3 H269841 7.736 10.142 5.178 -0.9194 1.8535 -1.2680 4423TIP3 OH269842 10.428 3.369 4.063 0.4238 -0.1857 -0.0123 4423TIP3 H169843 10.407 3.346 3.973 1.6664 -0.1055 -0.3338 4423TIP3 H269844 10.453 3.462 4.059 2.3032 -0.6596 0.0793 4424TIP3 OH269845 1.244 0.140 3.654 -0.6610 0.5632 -0.0056 4424TIP3 H169846 1.214 0.226 3.625 -0.5542 0.2485 -1.0812 4424TIP3 H269847 1.174 0.110 3.713 -0.1082 1.9013 1.4073 4425TIP3 OH269848 1.612 0.691 2.696 0.0278 0.1415 0.0371 4425TIP3 H169849 1.532 0.654 2.735 0.1491 -1.9920 -1.5460 4425TIP3 H269850 1.682 0.636 2.730 0.3074 -0.7399 -1.8296 4426TIP3 OH269851 11.261 11.674 2.234 0.4169 -0.5245 -0.1862 4426TIP3 H169852 11.218 11.657 2.318 1.2106 -1.9636 -0.0367 4426TIP3 H269853 11.348 11.635 2.244 1.0365 0.5524 -1.1827 4427TIP3 OH269854 4.808 10.006 2.172 -0.2600 -0.4069 0.1971 4427TIP3 H169855 4.795 10.094 2.139 -0.4037 0.4082 2.3070 4427TIP3 H269856 4.886 9.974 2.126 0.0149 0.9563 -0.3102 4428TIP3 OH269857 9.697 8.555 10.881 0.2389 0.2246 -0.6199 4428TIP3 H169858 9.787 8.529 10.860 0.2796 0.8063 -1.1657 4428TIP3 H269859 9.697 8.650 10.876 -1.3385 0.1813 -4.6644 4429TIP3 OH269860 9.822 9.480 4.636 -0.5256 -0.1303 0.8175 4429TIP3 H169861 9.750 9.436 4.681 -1.0708 0.4623 0.5396 4429TIP3 H269862 9.843 9.423 4.562 -1.7656 0.4493 -0.0045 4430TIP3 OH269863 9.202 3.742 11.545 -0.3651 0.0686 -0.0164 4430TIP3 H169864 9.187 3.768 11.636 -0.3981 0.9272 -0.2666 4430TIP3 H269865 9.123 3.768 11.498 -0.5112 -0.7202 -0.2318 4431TIP3 OH269866 11.325 4.029 3.272 0.5524 0.4123 0.1925 4431TIP3 H169867 11.306 3.952 3.219 -0.3238 0.1837 0.8026 4431TIP3 H269868 11.262 4.024 3.344 1.6896 0.7297 1.2289 4432TIP3 OH269869 1.474 5.462 1.076 -0.5893 0.4588 -0.4911 4432TIP3 H169870 1.526 5.441 0.998 -2.4894 -2.7420 -1.0778 4432TIP3 H269871 1.526 5.430 1.149 -1.9982 -4.1370 -1.1676 4433TIP3 OH269872 9.583 4.437 11.738 0.6364 0.4565 -0.0309 4433TIP3 H169873 9.629 4.500 11.794 0.7219 -0.1068 0.5373 4433TIP3 H269874 9.501 4.418 11.785 0.3175 0.6244 -0.5088 4434TIP3 OH269875 6.714 0.429 10.932 -0.1640 0.6805 0.1060 4434TIP3 H169876 6.638 0.375 10.911 0.0740 0.1229 0.6541 4434TIP3 H269877 6.757 0.444 10.848 1.0562 -1.9231 0.1889 4435TIP3 OH269878 4.580 4.180 12.997 -0.0682 -0.0647 0.3580 4435TIP3 H169879 4.594 4.184 12.902 1.2564 3.1159 0.5863 4435TIP3 H269880 4.485 4.177 13.007 -0.2818 1.1573 -1.0607 4436TIP3 OH269881 3.014 1.056 0.205 0.5083 -0.5676 0.0005 4436TIP3 H169882 2.927 1.036 0.170 1.3047 -1.5486 -1.5545 4436TIP3 H269883 3.073 1.001 0.154 2.0735 0.2717 0.8392 4437TIP3 OH269884 5.877 1.378 4.018 0.2098 0.3523 0.3340 4437TIP3 H169885 5.810 1.310 4.008 0.0261 0.3285 1.5282 4437TIP3 H269886 5.942 1.339 4.077 0.7013 0.7967 0.1013 4438TIP3 OH269887 11.446 4.442 2.309 0.1424 -0.4321 0.1564 4438TIP3 H169888 11.460 4.513 2.247 1.7724 -0.8644 -0.0382 4438TIP3 H269889 11.410 4.371 2.257 0.0221 -0.2693 0.0190 4439TIP3 OH269890 4.967 11.329 9.949 0.0945 0.3053 -0.1588 4439TIP3 H169891 4.908 11.383 10.002 1.6913 0.1602 1.8964 4439TIP3 H269892 4.931 11.335 9.860 -1.7200 1.9695 0.5981 4440TIP3 OH269893 1.818 9.972 8.435 -0.4832 0.2185 0.1993 4440TIP3 H169894 1.904 10.012 8.421 -0.1296 -0.2669 0.9413 4440TIP3 H269895 1.817 9.948 8.527 -0.8839 -1.0105 -0.1082 4441TIP3 OH269896 8.227 11.263 12.136 0.1725 0.3776 -0.1095 4441TIP3 H169897 8.136 11.240 12.115 0.4748 -0.3021 -0.7428 4441TIP3 H269898 8.221 11.319 12.213 -0.8429 1.0835 -0.6738 4442TIP3 OH269899 4.483 4.008 3.695 0.3991 0.2243 0.3612 4442TIP3 H169900 4.574 4.014 3.666 0.3665 -0.4929 0.0910 4442TIP3 H269901 4.462 4.095 3.727 0.9732 0.5728 -0.2006 4443TIP3 OH269902 7.438 8.935 2.213 0.1083 1.4407 0.1250 4443TIP3 H169903 7.384 8.860 2.189 -1.5338 2.6736 -0.1923 4443TIP3 H269904 7.392 8.974 2.288 2.1035 0.9255 1.7226 4444TIP3 OH269905 11.448 4.824 3.089 -0.2954 -0.2728 0.4743 4444TIP3 H169906 11.395 4.813 3.168 2.4133 1.3559 2.7143 4444TIP3 H269907 11.438 4.917 3.067 -0.6727 -0.6162 -0.8786 4445TIP3 OH269908 10.164 7.722 10.497 0.2247 -0.0733 -0.2102 4445TIP3 H169909 10.194 7.756 10.412 0.7125 -2.0909 -0.8945 4445TIP3 H269910 10.225 7.759 10.560 0.2923 0.8812 -0.8092 4446TIP3 OH269911 10.243 7.713 11.051 0.0717 -0.5000 -0.2909 4446TIP3 H169912 10.171 7.756 11.097 -0.2640 -0.6292 -0.6848 4446TIP3 H269913 10.322 7.749 11.091 -0.2047 -1.0800 0.8115 4447TIP3 OH269914 3.168 6.897 10.329 0.3499 -0.3766 0.1746 4447TIP3 H169915 3.086 6.924 10.371 0.3153 -0.8059 0.3931 4447TIP3 H269916 3.176 6.955 10.253 -0.5497 -0.8171 -0.2760 4448TIP3 OH269917 4.998 5.484 12.237 0.2188 0.1369 -0.1440 4448TIP3 H169918 4.951 5.487 12.321 0.4959 -0.0573 0.0221 4448TIP3 H269919 5.089 5.464 12.261 0.5889 1.4635 -0.3883 4449TIP3 OH269920 8.524 0.526 11.904 -0.3192 -0.5537 0.9868 4449TIP3 H169921 8.611 0.538 11.942 -0.2826 -0.1379 0.7793 4449TIP3 H269922 8.539 0.483 11.820 -0.1601 0.9224 0.2117 4450TIP3 OH269923 6.243 2.825 2.628 -0.1968 0.0837 -0.1977 4450TIP3 H169924 6.227 2.917 2.603 -0.0309 0.0796 -0.3173 4450TIP3 H269925 6.338 2.819 2.636 -0.2214 -0.0301 -0.0033 4451TIP3 OH269926 2.546 1.695 12.585 0.0972 -0.2339 -0.5939 4451TIP3 H169927 2.482 1.727 12.521 -0.8632 -2.2043 -0.7128 4451TIP3 H269928 2.553 1.765 12.650 -1.8157 0.2763 -0.8710 4452TIP3 OH269929 5.193 8.516 10.522 0.4271 -0.1380 0.3431 4452TIP3 H169930 5.239 8.479 10.597 0.2627 0.2848 0.6567 4452TIP3 H269931 5.138 8.585 10.559 0.6242 0.3202 -0.2097 4453TIP3 OH269932 3.626 5.099 0.132 0.2685 0.2248 0.5766 4453TIP3 H169933 3.668 5.018 0.107 0.6894 0.7603 -0.4911 4453TIP3 H269934 3.585 5.132 0.052 0.6647 1.3994 0.8292 4454TIP3 OH269935 7.038 4.539 2.262 0.3852 0.4340 -0.5270 4454TIP3 H169936 7.047 4.457 2.310 -2.0401 0.9465 1.0316 4454TIP3 H269937 7.106 4.596 2.299 -0.4148 0.3054 1.2883 4455TIP3 OH269938 0.369 9.557 3.779 -0.8294 0.4525 -0.0613 4455TIP3 H169939 0.446 9.613 3.792 0.0122 -0.4941 -0.7580 4455TIP3 H269940 0.406 9.471 3.758 -2.0628 0.2125 -1.4278 4456TIP3 OH269941 10.244 10.998 11.594 -0.9069 -0.1127 -0.0356 4456TIP3 H169942 10.325 11.012 11.644 -0.6107 -0.5286 -0.3969 4456TIP3 H269943 10.265 10.927 11.533 -1.3257 0.2639 -0.6231 4457TIP3 OH269944 10.281 9.983 11.577 -0.0389 0.3097 -0.6391 4457TIP3 H169945 10.319 9.902 11.541 -1.7170 -0.1785 -1.4419 4457TIP3 H269946 10.248 9.958 11.663 0.5106 0.4633 -0.3804 4458TIP3 OH269947 0.259 0.971 0.951 -0.0927 -0.4171 -0.2334 4458TIP3 H169948 0.221 1.040 1.006 -0.3047 -1.5585 1.1160 4458TIP3 H269949 0.353 0.987 0.953 -0.2333 0.5497 -0.9578 4459TIP3 OH269950 2.519 1.906 13.193 -0.2865 -0.2392 -0.8294 4459TIP3 H169951 2.544 1.813 13.196 -1.3993 -0.5472 -0.7706 4459TIP3 H269952 2.454 1.911 13.124 -1.3967 0.2003 0.2214 4460TIP3 OH269953 6.016 4.510 10.739 0.2429 -0.0079 -0.4094 4460TIP3 H169954 6.047 4.455 10.667 -0.3151 -0.5386 -0.2447 4460TIP3 H269955 6.061 4.476 10.816 1.0181 0.7064 -0.5241 4461TIP3 OH269956 3.893 11.533 13.207 -0.1577 -0.0221 0.0947 4461TIP3 H169957 3.857 11.480 13.136 -1.1611 0.7222 0.0313 4461TIP3 H269958 3.979 11.560 13.176 -1.5778 2.4973 -2.0523 4462TIP3 OH269959 9.895 2.121 2.386 0.1437 -0.7392 -0.2809 4462TIP3 H169960 9.890 2.132 2.481 1.7155 -0.9345 -0.1609 4462TIP3 H269961 9.896 2.210 2.352 -1.3554 -0.6588 -0.2077 4463TIP3 OH269962 11.392 7.910 1.865 -0.0044 0.3744 -0.0026 4463TIP3 H169963 11.375 8.004 1.873 0.6416 0.5177 -0.2971 4463TIP3 H269964 11.487 7.902 1.864 -0.0494 -0.2933 0.0778 4464TIP3 OH269965 0.696 6.621 4.835 -0.0515 0.2326 -1.0826 4464TIP3 H169966 0.723 6.529 4.839 -3.3936 -0.8785 -0.7038 4464TIP3 H269967 0.734 6.661 4.913 1.6905 -0.7291 -1.3937 4465TIP3 OH269968 11.177 10.170 2.770 -0.1868 0.0232 -0.1318 4465TIP3 H169969 11.204 10.079 2.769 3.9751 1.0316 0.7012 4465TIP3 H269970 11.167 10.192 2.862 -0.7857 0.5263 -0.3036 4466TIP3 OH269971 6.387 0.765 9.608 -0.5246 -0.0491 -0.0338 4466TIP3 H169972 6.423 0.854 9.612 -0.0623 -0.2371 0.0345 4466TIP3 H269973 6.339 0.763 9.525 1.3360 -0.4125 -1.1673 4467TIP3 OH269974 4.359 2.542 11.215 0.1437 -0.0156 -0.1137 4467TIP3 H169975 4.382 2.628 11.249 0.8008 -0.1405 -0.2102 4467TIP3 H269976 4.301 2.559 11.141 0.9007 0.3906 -0.6261 4468TIP3 OH269977 7.388 6.350 9.034 0.5410 0.7360 -0.5947 4468TIP3 H169978 7.298 6.380 9.018 0.0885 -0.2036 0.0763 4468TIP3 H269979 7.431 6.425 9.073 0.4361 1.6289 -2.1082 4469TIP3 OH269980 10.854 4.619 2.666 -0.3206 0.1562 0.4317 4469TIP3 H169981 10.941 4.644 2.633 -0.7435 0.8379 -0.2020 4469TIP3 H269982 10.846 4.663 2.750 0.0112 -0.0470 0.5718 4470TIP3 OH269983 6.570 7.642 10.108 -0.1179 0.0531 0.4767 4470TIP3 H169984 6.589 7.625 10.016 -0.2055 0.3302 0.4081 4470TIP3 H269985 6.581 7.557 10.151 1.2590 0.1860 0.4385 4471TIP3 OH269986 11.617 9.745 9.179 0.2936 -0.6855 -0.5734 4471TIP3 H169987 11.674 9.733 9.104 1.9321 -0.6780 0.6129 4471TIP3 H269988 11.608 9.657 9.216 -0.2803 -0.6494 -0.6283 4472TIP3 OH269989 5.258 0.287 0.785 0.1073 -0.2787 0.4212 4472TIP3 H169990 5.290 0.372 0.755 -1.0056 0.0086 0.0036 4472TIP3 H269991 5.308 0.223 0.733 0.9655 0.1109 0.7585 4473TIP3 OH269992 3.802 2.486 2.863 -0.6204 -0.3896 -0.1096 4473TIP3 H169993 3.707 2.482 2.873 -0.5492 -0.1001 0.8313 4473TIP3 H269994 3.827 2.567 2.909 0.2911 -1.5741 1.5934 4474TIP3 OH269995 11.049 11.207 12.820 -0.8381 -0.2123 -0.3344 4474TIP3 H169996 11.066 11.119 12.788 -0.8640 -0.0317 -0.8499 4474TIP3 H269997 11.125 11.258 12.792 -0.4675 -0.2290 0.6047 4475TIP3 OH269998 11.295 11.157 0.196 0.3817 -0.1233 0.2624 4475TIP3 H169999 11.310 11.101 0.272 0.5164 0.6248 0.7923 4475TIP3 H270000 11.382 11.173 0.160 0.4227 0.3723 0.5699 4476TIP3 OH270001 6.390 3.197 2.445 0.0449 -0.2294 -0.5090 4476TIP3 H170002 6.469 3.234 2.486 -0.0077 0.1394 -0.7319 4476TIP3 H270003 6.401 3.215 2.352 -0.3357 -0.1090 -0.5326 4477TIP3 OH270004 10.437 10.019 3.847 -0.5797 -0.3279 -0.3566 4477TIP3 H170005 10.344 10.019 3.868 -0.2965 -1.4883 0.9609 4477TIP3 H270006 10.440 10.001 3.753 -1.7210 1.5025 -0.8038 4478TIP3 OH270007 3.046 7.334 9.900 -0.2567 0.1761 -0.3296 4478TIP3 H170008 3.089 7.330 9.985 0.6700 0.0708 -0.7830 4478TIP3 H270009 3.118 7.335 9.837 -0.9063 1.0764 -1.0845 4479TIP3 OH270010 9.455 7.552 11.299 0.3150 0.4122 -0.5417 4479TIP3 H170011 9.454 7.604 11.219 0.3268 1.0003 -0.1646 4479TIP3 H270012 9.502 7.472 11.276 0.9150 0.8797 -0.9337 4480TIP3 OH270013 2.671 5.552 9.026 0.0907 -0.0453 0.0087 4480TIP3 H170014 2.744 5.493 9.005 0.1485 -0.4812 1.3117 4480TIP3 H270015 2.661 5.607 8.948 2.6454 0.8873 0.2244 4481TIP3 OH270016 0.631 4.178 12.998 0.3325 0.0567 0.2251 4481TIP3 H170017 0.608 4.228 13.076 0.5085 2.0154 -0.9316 4481TIP3 H270018 0.550 4.177 12.946 0.7340 0.4112 -0.4183 4482TIP3 OH270019 10.244 9.348 1.052 0.2733 -0.2727 0.0907 4482TIP3 H170020 10.295 9.377 0.977 -1.1956 1.5773 -0.2689 4482TIP3 H270021 10.302 9.287 1.098 1.2582 -1.4293 -2.4505 4483TIP3 OH270022 7.078 4.727 0.125 -0.3844 0.1151 1.0464 4483TIP3 H170023 7.171 4.748 0.115 1.4349 -6.1371 0.0236 4483TIP3 H270024 7.058 4.751 0.215 2.4207 1.1979 1.4874 4484TIP3 OH270025 4.041 4.703 4.212 0.2169 0.4535 0.1677 4484TIP3 H170026 4.109 4.712 4.278 -0.6841 -1.5494 1.4578 4484TIP3 H270027 3.966 4.753 4.246 0.0105 0.0583 0.3047 4485TIP3 OH270028 0.211 3.939 4.058 -0.1181 0.1653 0.1131 4485TIP3 H170029 0.269 3.863 4.064 -0.6733 -0.3775 -1.0791 4485TIP3 H270030 0.243 3.988 3.982 -0.7510 0.2571 -0.1007 4486TIP3 OH270031 8.028 9.105 2.643 -0.3848 0.2076 0.2093 4486TIP3 H170032 8.016 9.072 2.732 -2.5402 -0.7127 -0.3569 4486TIP3 H270033 8.046 9.027 2.591 -0.6789 0.5393 -0.3986 4487TIP3 OH270034 7.969 5.693 12.191 1.5263 -0.2504 -0.0013 4487TIP3 H170035 8.002 5.779 12.218 0.6308 -0.6659 2.8150 4487TIP3 H270036 7.878 5.708 12.167 1.7270 -0.2338 -0.7797 4488TIP3 OH270037 9.228 6.725 4.173 0.3962 0.0863 -0.6868 4488TIP3 H170038 9.286 6.696 4.103 1.8081 -0.5757 0.6764 4488TIP3 H270039 9.283 6.720 4.252 -0.8843 1.5848 0.3448 4489TIP3 OH270040 11.523 3.608 9.893 -0.0961 0.3363 -0.2166 4489TIP3 H170041 11.471 3.535 9.861 0.4039 0.3382 -1.0488 4489TIP3 H270042 11.459 3.672 9.924 -0.5331 -0.4596 0.5500 4490TIP3 OH270043 5.351 7.563 12.025 0.2219 0.3678 0.1595 4490TIP3 H170044 5.344 7.647 11.979 -3.0290 0.7893 1.1798 4490TIP3 H270045 5.327 7.498 11.959 -1.4834 0.7032 0.3949 4491TIP3 OH270046 7.474 2.093 11.025 -0.4751 0.7451 -0.3151 4491TIP3 H170047 7.539 2.158 11.000 0.9625 0.5728 2.4956 4491TIP3 H270048 7.418 2.138 11.089 -1.5848 0.1669 -0.8479 4492TIP3 OH270049 8.452 10.958 12.532 0.2339 0.2241 0.4762 4492TIP3 H170050 8.452 10.863 12.532 0.1331 0.2223 0.0536 4492TIP3 H270051 8.407 10.982 12.451 2.6789 0.6211 -0.8525 4493TIP3 OH270052 3.733 10.099 2.760 -0.1500 -0.3501 0.4685 4493TIP3 H170053 3.639 10.094 2.744 0.0431 -0.9738 -0.6253 4493TIP3 H270054 3.772 10.055 2.684 1.0627 0.7363 0.4315 4494TIP3 OH270055 9.487 3.602 13.143 0.3782 0.1845 0.0226 4494TIP3 H170056 9.434 3.562 13.212 1.4890 -0.7656 0.3434 4494TIP3 H270057 9.578 3.586 13.169 0.8282 0.0368 -1.5078 4495TIP3 OH270058 11.660 6.341 8.326 -0.0903 -0.4702 -0.2232 4495TIP3 H170059 11.719 6.406 8.288 0.4047 -1.0970 -0.5444 4495TIP3 H270060 11.583 6.391 8.354 0.3588 0.2717 -0.3059 4496TIP3 OH270061 4.565 2.324 3.012 -0.0994 -0.8966 0.3252 4496TIP3 H170062 4.632 2.273 3.058 -0.0071 -0.2060 0.9915 4496TIP3 H270063 4.500 2.259 2.985 1.7568 -1.8948 -2.1475 4497TIP3 OH270064 7.250 11.114 10.238 -0.1634 -0.2231 0.7874 4497TIP3 H170065 7.164 11.151 10.220 -0.0530 -0.4622 -0.3122 4497TIP3 H270066 7.278 11.076 10.155 0.3582 -1.4771 1.5001 4498TIP3 OH270067 4.406 5.051 12.932 -0.6376 0.0283 -0.4892 4498TIP3 H170068 4.441 4.962 12.922 -1.8518 -0.3850 -1.3842 4498TIP3 H270069 4.332 5.041 12.992 -0.3979 0.5468 -0.1033 4499TIP3 OH270070 2.941 1.100 2.482 0.5246 -0.2083 -0.0270 4499TIP3 H170071 2.893 1.069 2.559 -1.9566 -0.4820 -1.5736 4499TIP3 H270072 2.924 1.033 2.416 3.1642 -0.3277 -0.6982 4500TIP3 OH270073 9.619 3.574 2.128 0.0826 -0.1155 0.3539 4500TIP3 H170074 9.677 3.544 2.198 -0.9989 1.2800 1.9470 4500TIP3 H270075 9.531 3.565 2.164 -0.4328 1.9163 -0.2578 4501TIP3 OH270076 11.009 8.821 9.796 -0.1509 0.0436 0.6749 4501TIP3 H170077 10.915 8.826 9.784 -0.0396 0.5811 -0.0417 4501TIP3 H270078 11.031 8.730 9.778 -0.5189 -0.0534 0.7129 4502TIP3 OH270079 4.776 1.320 3.332 0.2367 -0.6215 0.6594 4502TIP3 H170080 4.701 1.378 3.342 0.4321 -0.2575 0.0538 4502TIP3 H270081 4.818 1.348 3.250 1.9027 0.1984 1.7403 4503TIP3 OH270082 2.041 10.015 3.622 0.5223 -0.1277 0.2980 4503TIP3 H170083 2.114 9.978 3.572 0.6122 1.0326 -0.4767 4503TIP3 H270084 2.006 10.084 3.565 -0.9379 -0.3988 0.8209 4504TIP3 OH270085 7.483 5.926 8.895 -0.1924 -0.3163 0.6436 4504TIP3 H170086 7.465 5.936 8.988 -1.7360 1.5789 0.1877 4504TIP3 H270087 7.496 6.015 8.863 1.4968 -1.0087 -0.7746 4505TIP3 OH270088 7.678 3.397 2.789 0.0988 -0.1640 0.5722 4505TIP3 H170089 7.598 3.354 2.759 0.1505 -0.3512 0.6953 4505TIP3 H270090 7.744 3.374 2.723 -0.2146 0.9516 -0.1523 4506TIP3 OH270091 2.183 6.471 12.487 0.1859 0.8317 0.3252 4506TIP3 H170092 2.255 6.532 12.470 0.9081 -0.1461 -0.2521 4506TIP3 H270093 2.178 6.466 12.583 0.7327 1.0839 0.3720 4507TIP3 OH270094 1.650 10.825 9.203 -0.0539 0.1134 0.6975 4507TIP3 H170095 1.558 10.809 9.227 0.0398 -0.5961 0.6060 4507TIP3 H270096 1.699 10.761 9.254 0.4991 1.2067 1.5699 4508TIP3 OH270097 0.074 10.100 11.934 -0.0604 -0.1003 -0.1630 4508TIP3 H170098 0.010 10.030 11.949 0.2420 -0.1636 0.9641 4508TIP3 H270099 0.026 10.165 11.883 -1.2144 0.0676 1.0615 4509TIP3 OH270100 3.373 1.110 10.396 -0.1688 0.0924 -0.2820 4509TIP3 H170101 3.443 1.055 10.362 -0.3896 -0.8017 0.6795 4509TIP3 H270102 3.387 1.195 10.354 1.8132 0.1007 0.3216 4510TIP3 OH270103 3.706 0.780 3.858 0.6437 0.2151 -0.6098 4510TIP3 H170104 3.656 0.749 3.934 0.1353 -1.5864 -1.6115 4510TIP3 H270105 3.777 0.717 3.849 0.5100 0.2114 -1.8014 4511TIP3 OH270106 10.247 6.392 7.779 0.2541 0.2046 -0.1641 4511TIP3 H170107 10.215 6.399 7.689 0.2759 -0.0416 -0.1932 4511TIP3 H270108 10.213 6.308 7.809 1.1353 -0.2091 -0.3044 4512TIP3 OH270109 11.645 7.303 0.373 -0.1152 -0.4464 -0.2535 4512TIP3 H170110 11.740 7.305 0.364 -0.0662 0.9578 0.3438 4512TIP3 H270111 11.630 7.274 0.463 -0.0939 3.0201 0.9983 4513TIP3 OH270112 3.189 2.420 0.991 0.2899 -0.1927 0.1290 4513TIP3 H170113 3.102 2.384 1.007 -0.8120 1.7911 -0.9836 4513TIP3 H270114 3.230 2.424 1.077 -1.7681 1.3038 1.1306 4514TIP3 OH270115 6.324 1.782 9.564 0.1601 -0.0110 -0.6346 4514TIP3 H170116 6.326 1.721 9.490 -0.1240 -0.1314 -0.5444 4514TIP3 H270117 6.239 1.767 9.605 0.3217 0.0496 -0.2758 4515TIP3 OH270118 11.251 7.380 8.221 0.3987 0.1352 -0.3854 4515TIP3 H170119 11.248 7.475 8.235 1.9214 -0.0251 1.4563 4515TIP3 H270120 11.295 7.370 8.137 0.6258 1.0848 -0.3951 4516TIP3 OH270121 6.459 6.154 11.642 0.3493 0.6986 0.4423 4516TIP3 H170122 6.406 6.098 11.698 0.6690 0.6681 0.7095 4516TIP3 H270123 6.549 6.135 11.666 0.6280 -0.9466 -1.5822 4517TIP3 OH270124 10.065 3.838 1.236 0.1150 0.2416 -0.8734 4517TIP3 H170125 10.012 3.762 1.263 0.7190 0.2592 0.4063 4517TIP3 H270126 10.104 3.811 1.152 -0.0378 -0.6937 -0.6551 4518TIP3 OH270127 4.799 9.575 9.748 0.1540 0.1387 -0.4459 4518TIP3 H170128 4.826 9.510 9.683 0.4522 -1.0850 0.8299 4518TIP3 H270129 4.824 9.659 9.710 3.3883 -0.7170 -0.5213 4519TIP3 OH270130 11.174 11.500 11.758 0.3168 -0.3088 0.2541 4519TIP3 H170131 11.095 11.476 11.806 -0.2092 0.0936 -0.3947 4519TIP3 H270132 11.221 11.559 11.817 -1.3626 1.9066 -0.4961 4520TIP3 OH270133 1.509 4.349 0.324 0.1905 0.0249 -0.1434 4520TIP3 H170134 1.469 4.420 0.274 -0.0604 -0.9761 -1.4069 4520TIP3 H270135 1.467 4.269 0.292 1.8840 -0.8920 -0.2203 4521TIP3 OH270136 5.344 1.718 9.259 0.0094 0.4664 -0.3059 4521TIP3 H170137 5.408 1.767 9.208 0.3095 -0.2331 -0.6131 4521TIP3 H270138 5.396 1.668 9.322 -0.3148 0.7976 0.2238 4522TIP3 OH270139 0.235 0.296 10.035 0.0582 0.1675 0.4729 4522TIP3 H170140 0.297 0.319 10.104 -1.2268 -0.4310 1.8748 4522TIP3 H270141 0.287 0.249 9.970 1.1109 -0.1156 1.4948 4523TIP3 OH270142 5.564 5.855 4.352 -0.3904 0.0796 0.0011 4523TIP3 H170143 5.472 5.867 4.377 -0.8973 -3.6070 0.4775 4523TIP3 H270144 5.560 5.802 4.272 1.3667 0.7023 -0.5402 4524TIP3 OH270145 11.639 2.531 12.871 0.1209 -0.0324 0.8945 4524TIP3 H170146 11.638 2.556 12.963 0.4203 -0.7872 1.1114 4524TIP3 H270147 11.732 2.526 12.848 0.3298 -4.1040 1.7899 4525TIP3 OH270148 7.540 8.474 10.022 0.1694 0.3815 -0.1088 4525TIP3 H170149 7.450 8.494 9.997 -0.0668 1.5216 1.4817 4525TIP3 H270150 7.581 8.443 9.942 -0.9714 2.2155 -1.4859 4526TIP3 OH270151 11.765 5.701 3.755 0.9192 -0.1927 -0.8591 4526TIP3 H170152 11.722 5.616 3.763 -0.9115 0.8296 2.4927 4526TIP3 H270153 11.838 5.696 3.817 0.0825 0.9941 0.2625 4527TIP3 OH270154 10.746 8.824 12.892 -0.1036 0.1773 0.3176 4527TIP3 H170155 10.822 8.838 12.949 -0.2127 1.7192 0.1167 4527TIP3 H270156 10.772 8.751 12.836 1.0621 0.3799 0.5593 4528TIP3 OH270157 2.995 2.080 1.598 -0.0752 -0.2602 0.4215 4528TIP3 H170158 2.936 2.009 1.571 -0.3976 -0.7907 2.2981 4528TIP3 H270159 3.081 2.055 1.564 -0.3829 -1.0343 0.1925 4529TIP3 OH270160 9.899 5.057 1.486 -1.3946 -0.3958 -0.1275 4529TIP3 H170161 9.907 4.987 1.421 1.6287 -0.5488 0.2693 4529TIP3 H270162 9.945 5.132 1.447 0.4876 -0.4879 1.7316 4530TIP3 OH270163 0.904 10.423 2.221 0.0678 0.9484 -0.4021 4530TIP3 H170164 0.881 10.509 2.184 -1.0775 0.5233 -0.7343 4530TIP3 H270165 0.893 10.434 2.315 1.6695 1.6530 -0.2628 4531TIP3 OH270166 9.991 9.821 12.705 0.3863 -0.2823 0.1194 4531TIP3 H170167 10.064 9.779 12.660 0.3340 0.8711 -1.1106 4531TIP3 H270168 10.018 9.824 12.797 0.9524 -1.7596 0.0229 4532TIP3 OH270169 11.320 4.281 8.803 -0.0008 -0.4168 -0.1299 4532TIP3 H170170 11.364 4.233 8.733 0.1731 -1.1414 0.4656 4532TIP3 H270171 11.378 4.355 8.820 -0.5302 0.3320 -1.4119 4533TIP3 OH270172 2.770 8.368 11.518 -0.3885 0.3903 0.3057 4533TIP3 H170173 2.739 8.279 11.535 0.0016 0.0699 -0.6365 4533TIP3 H270174 2.858 8.357 11.481 -0.4489 1.1500 -0.0876 4534TIP3 OH270175 11.013 10.845 1.704 0.0051 0.1152 -0.2162 4534TIP3 H170176 11.052 10.850 1.617 0.8704 1.7120 0.2390 4534TIP3 H270177 11.085 10.859 1.764 -0.4315 -1.8043 0.8288 4535TIP3 OH270178 1.494 1.362 12.159 -0.1781 -0.1253 0.9296 4535TIP3 H170179 1.553 1.301 12.204 0.7082 0.6457 0.8153 4535TIP3 H270180 1.523 1.362 12.068 -0.9927 -0.4887 0.6511 4536TIP3 OH270181 7.828 1.144 3.435 0.3546 0.4822 0.0439 4536TIP3 H170182 7.759 1.110 3.378 0.7338 -0.0780 -0.0854 4536TIP3 H270183 7.832 1.237 3.413 -1.4744 0.8988 1.2185 4537TIP3 OH270184 5.296 8.665 11.182 0.3417 0.2396 0.5356 4537TIP3 H170185 5.367 8.678 11.245 -1.6111 0.3537 2.8670 4537TIP3 H270186 5.265 8.754 11.164 -0.1468 0.1033 0.6981 4538TIP3 OH270187 9.453 4.300 3.061 0.1682 -0.0357 0.3458 4538TIP3 H170188 9.505 4.370 3.100 0.7820 -0.3205 0.0416 4538TIP3 H270189 9.514 4.253 3.004 -0.7183 0.3646 -0.9573 4539TIP3 OH270190 10.192 0.300 11.829 -0.3530 0.2556 0.4117 4539TIP3 H170191 10.110 0.345 11.808 -0.1336 0.0547 -1.0231 4539TIP3 H270192 10.260 0.355 11.788 0.3650 1.0395 2.5353 4540TIP3 OH270193 10.202 10.828 2.034 0.0058 0.0908 -0.1445 4540TIP3 H170194 10.287 10.808 1.995 0.2830 -0.8683 0.8826 4540TIP3 H270195 10.200 10.776 2.114 -0.5652 1.9037 1.0867 4541TIP3 OH270196 8.005 5.907 2.883 -0.9745 0.0263 0.4775 4541TIP3 H170197 7.951 5.980 2.912 -0.1515 0.3061 1.3618 4541TIP3 H270198 8.074 5.949 2.830 -1.4176 -0.2926 -0.3771 4542TIP3 OH270199 6.294 5.138 3.717 -0.3348 0.2646 -0.0216 4542TIP3 H170200 6.236 5.072 3.679 -1.7851 0.2292 2.0372 4542TIP3 H270201 6.235 5.193 3.769 1.0264 2.4400 -0.7006 4543TIP3 OH270202 8.662 3.465 10.988 -0.7993 0.5208 -0.5298 4543TIP3 H170203 8.747 3.442 10.949 -0.7058 -0.4707 0.2212 4543TIP3 H270204 8.598 3.421 10.932 -0.8965 1.7937 -1.4830 4544TIP3 OH270205 2.516 2.178 2.363 0.3406 -0.4165 -0.1094 4544TIP3 H170206 2.564 2.247 2.409 -1.1358 -0.8505 2.2503 4544TIP3 H270207 2.531 2.099 2.414 -0.5016 -1.1655 -0.9740 4545TIP3 OH270208 1.975 8.442 2.293 0.4447 0.3370 0.4260 4545TIP3 H170209 1.902 8.490 2.332 0.5998 -0.4386 1.7218 4545TIP3 H270210 1.942 8.353 2.280 0.0779 0.7728 -2.1994 4546TIP3 OH270211 11.719 4.284 9.832 -0.1852 0.0841 0.5913 4546TIP3 H170212 11.661 4.342 9.783 -1.2585 0.0876 1.8317 4546TIP3 H270213 11.799 4.280 9.779 -1.9069 -1.3938 -2.1376 4547TIP3 OH270214 7.578 10.695 11.304 -0.3217 0.3644 0.4676 4547TIP3 H170215 7.562 10.768 11.245 -1.0988 0.7048 1.0869 4547TIP3 H270216 7.596 10.621 11.246 -0.5580 0.8080 -0.1807 4548TIP3 OH270217 6.494 2.683 4.408 -0.4292 0.3239 0.0207 4548TIP3 H170218 6.438 2.618 4.366 0.1160 0.8844 -1.6817 4548TIP3 H270219 6.582 2.645 4.404 -0.3442 0.4525 0.5443 4549TIP3 OH270220 9.546 9.518 0.681 0.3297 -0.0589 0.0172 4549TIP3 H170221 9.483 9.560 0.739 -0.2113 -2.3015 1.1773 4549TIP3 H270222 9.616 9.582 0.671 -0.0221 0.7770 2.3483 4550TIP3 OH270223 9.770 1.083 -0.023 0.0672 0.2824 0.6112 4550TIP3 H170224 9.847 1.060 0.029 0.3038 -0.6518 -0.1212 4550TIP3 H270225 9.706 1.014 -0.005 0.5905 -0.7469 -1.2028 4551TIP3 OH270226 5.308 9.962 4.131 -0.1256 0.2336 -0.7602 4551TIP3 H170227 5.380 9.985 4.071 0.7035 -1.9990 -0.7054 4551TIP3 H270228 5.338 9.882 4.174 -1.6457 0.5946 1.0773 4552TIP3 OH270229 11.049 5.701 1.422 0.0567 -0.1164 0.1486 4552TIP3 H170230 11.115 5.692 1.354 -0.5198 0.8664 -0.5588 4552TIP3 H270231 11.041 5.795 1.436 -1.4021 -0.1920 -0.0061 4553TIP3 OH270232 5.195 11.262 3.173 -0.7068 0.1899 -0.1494 4553TIP3 H170233 5.162 11.352 3.179 -1.8278 -0.0850 -1.5859 4553TIP3 H270234 5.122 11.211 3.139 0.4337 -0.9227 -1.0823 4554TIP3 OH270235 7.323 10.614 10.442 -0.3530 0.7142 -0.5870 4554TIP3 H170236 7.321 10.585 10.533 2.8862 1.4579 -0.1649 4554TIP3 H270237 7.312 10.709 10.447 0.6194 0.8529 -0.8556 4555TIP3 OH270238 2.714 3.649 9.888 0.4480 0.2900 -0.1383 4555TIP3 H170239 2.652 3.635 9.817 0.9390 -0.4665 -0.4261 4555TIP3 H270240 2.737 3.561 9.918 2.2562 0.4906 -0.8173 4556TIP3 OH270241 7.632 2.203 12.416 0.0877 0.0236 -0.0554 4556TIP3 H170242 7.706 2.242 12.462 -0.0145 -0.5215 0.5870 4556TIP3 H270243 7.573 2.276 12.397 0.5677 0.3885 -0.1529 4557TIP3 OH270244 3.690 8.480 1.711 0.1796 -0.3497 -0.1404 4557TIP3 H170245 3.739 8.420 1.768 0.4620 0.9969 1.0771 4557TIP3 H270246 3.735 8.563 1.719 -1.7876 0.7456 0.3776 4558TIP3 OH270247 0.531 5.546 3.387 0.3598 0.1109 0.3014 4558TIP3 H170248 0.463 5.490 3.424 1.6660 -1.0998 0.9554 4558TIP3 H270249 0.529 5.526 3.293 -1.0405 1.0693 0.0965 4559TIP3 OH270250 10.797 8.900 0.067 -0.1767 -0.7506 -0.1312 4559TIP3 H170251 10.844 8.905 -0.016 -0.6152 -0.6308 -0.3709 4559TIP3 H270252 10.845 8.959 0.126 -0.5694 0.0962 -0.6413 4560TIP3 OH270253 9.391 8.707 1.383 -0.3875 0.1209 0.4017 4560TIP3 H170254 9.295 8.706 1.385 -0.4501 1.0768 -0.8648 4560TIP3 H270255 9.417 8.673 1.469 -1.8636 0.3435 0.9689 4561TIP3 OH270256 6.102 3.040 12.987 -0.0848 0.4005 -0.3421 4561TIP3 H170257 6.087 3.050 12.894 1.9041 0.4334 -0.7042 4561TIP3 H270258 6.166 2.969 12.994 1.1889 1.6095 0.8559 4562TIP3 OH270259 10.816 0.155 12.001 -0.6374 -0.0994 0.7812 4562TIP3 H170260 10.787 0.104 11.925 1.6208 -0.5521 0.1573 4562TIP3 H270261 10.858 0.232 11.963 -0.6065 0.3085 1.6288 4563TIP3 OH270262 3.497 7.322 10.431 -0.1482 -0.2252 -0.2028 4563TIP3 H170263 3.538 7.353 10.350 1.6779 -0.7834 0.4741 4563TIP3 H270264 3.515 7.228 10.433 0.0455 -0.1762 0.9763 4564TIP3 OH270265 6.910 5.552 3.837 -0.7664 -0.1372 -0.0239 4564TIP3 H170266 6.903 5.468 3.792 0.4090 0.5626 -1.6192 4564TIP3 H270267 6.942 5.530 3.924 -1.0809 -1.3896 -0.2085 4565TIP3 OH270268 1.059 1.872 0.115 -0.4594 0.3589 -0.3329 4565TIP3 H170269 0.994 1.942 0.113 -0.9733 -0.0881 0.2888 4565TIP3 H270270 1.008 1.791 0.110 0.0716 0.0122 -0.2558 4566TIP3 OH270271 9.660 2.425 11.291 0.0651 -0.5500 -0.5130 4566TIP3 H170272 9.720 2.352 11.304 1.2526 0.6657 1.4226 4566TIP3 H270273 9.576 2.385 11.271 1.0909 -2.3481 -1.4396 4567TIP3 OH270274 5.245 1.359 1.620 -0.2607 -0.5322 0.2552 4567TIP3 H170275 5.195 1.332 1.697 1.2522 -0.6050 1.2397 4567TIP3 H270276 5.333 1.378 1.653 1.1161 -2.8122 -1.7769 4568TIP3 OH270277 5.253 2.391 10.532 0.0161 -0.1590 -0.1276 4568TIP3 H170278 5.204 2.330 10.477 1.1168 -1.1462 -0.0485 4568TIP3 H270279 5.312 2.436 10.472 -0.8950 0.9670 -0.2090 4569TIP3 OH270280 7.368 10.179 10.663 -0.4382 -0.2356 -0.0979 4569TIP3 H170281 7.318 10.099 10.650 -0.1605 -0.5854 0.8823 4569TIP3 H270282 7.446 10.168 10.607 0.4438 -1.4349 1.2807 4570TIP3 OH270283 2.135 9.619 1.742 -0.2179 0.0338 -0.3109 4570TIP3 H170284 2.145 9.554 1.672 -1.2886 -0.6709 0.1743 4570TIP3 H270285 2.155 9.571 1.822 -0.8065 0.3660 0.0355 4571TIP3 OH270286 0.674 10.529 9.905 0.9975 0.0519 0.4213 4571TIP3 H170287 0.596 10.550 9.957 2.6897 -1.4343 3.8568 4571TIP3 H270288 0.746 10.567 9.953 2.6322 -0.2896 -1.6132 4572TIP3 OH270289 11.657 8.225 11.439 0.1964 0.0480 0.6697 4572TIP3 H170290 11.738 8.268 11.412 0.6796 -1.5025 -0.5040 4572TIP3 H270291 11.598 8.297 11.462 1.9467 1.2061 1.7697 4573TIP3 OH270292 4.279 5.148 1.966 0.1140 -0.3376 -0.6606 4573TIP3 H170293 4.304 5.115 1.880 -1.6598 -1.3328 -0.8457 4573TIP3 H270294 4.200 5.200 1.950 -0.9447 -1.5344 0.4940 4574TIP3 OH270295 9.690 11.668 12.006 0.0933 0.4261 -0.0802 4574TIP3 H170296 9.661 11.577 11.997 1.3154 -0.1400 1.3135 4574TIP3 H270297 9.679 11.705 11.918 -3.0914 -0.2199 -0.0672 4575TIP3 OH270298 5.525 4.666 1.993 -0.0831 -0.1024 0.7679 4575TIP3 H170299 5.486 4.748 1.962 0.5047 -0.0946 0.0137 4575TIP3 H270300 5.550 4.619 1.913 1.0674 -0.2825 1.2081 4576TIP3 OH270301 2.154 9.185 0.110 0.5055 -0.4180 -0.5104 4576TIP3 H170302 2.171 9.228 0.026 1.2500 -0.7299 -0.5228 4576TIP3 H270303 2.184 9.095 0.097 0.8262 -0.4096 0.1567 4577TIP3 OH270304 10.090 4.788 11.227 -0.4276 -0.5265 -0.0606 4577TIP3 H170305 10.145 4.849 11.276 -1.1386 -0.7780 1.0913 4577TIP3 H270306 10.016 4.771 11.285 -2.1599 0.4253 -1.8620 4578TIP3 OH270307 6.944 5.251 3.756 -0.0633 -0.0292 0.2843 4578TIP3 H170308 6.870 5.246 3.816 0.3538 -2.9945 0.7081 4578TIP3 H270309 6.932 5.176 3.697 1.9156 0.1803 -0.4486 4579TIP3 OH270310 8.684 11.237 1.981 -0.8190 0.2871 -0.1766 4579TIP3 H170311 8.709 11.287 1.903 -1.4373 2.3143 0.8556 4579TIP3 H270312 8.591 11.254 1.992 -1.4868 -2.5314 -0.7155 4580TIP3 OH270313 2.531 7.907 0.605 -0.3685 -0.8438 0.6866 4580TIP3 H170314 2.463 7.844 0.628 -0.5786 -0.1169 2.1936 4580TIP3 H270315 2.613 7.860 0.616 -0.5791 -1.8717 -1.5917 4581TIP3 OH270316 4.573 11.051 11.950 0.1536 -0.1894 0.1364 4581TIP3 H170317 4.526 11.115 12.004 0.8808 1.3777 -0.9919 4581TIP3 H270318 4.547 11.073 11.860 1.8330 -0.2615 -0.4010 4582TIP3 OH270319 1.117 11.708 0.386 0.0196 -0.0266 0.0453 4582TIP3 H170320 1.148 11.735 0.300 0.9916 0.5780 0.5612 4582TIP3 H270321 1.022 11.705 0.378 0.0968 0.0512 -1.0307 4583TIP3 OH270322 2.996 0.413 11.520 0.3464 -0.9061 -0.3163 4583TIP3 H170323 3.079 0.440 11.558 -0.3726 0.1634 0.5411 4583TIP3 H270324 2.988 0.466 11.440 0.5278 -1.0884 -0.4576 4584TIP3 OH270325 5.428 6.246 1.139 0.5192 0.0751 -0.1117 4584TIP3 H170326 5.521 6.265 1.133 0.5076 0.3513 0.4966 4584TIP3 H270327 5.402 6.279 1.225 0.2669 -1.6882 0.5372 4585TIP3 OH270328 9.564 10.359 10.151 0.2400 -0.2027 -0.5249 4585TIP3 H170329 9.591 10.378 10.241 -0.3233 -2.3865 0.1738 4585TIP3 H270330 9.592 10.269 10.136 -0.1471 -0.0511 -2.3695 4586TIP3 OH270331 3.237 2.118 9.158 0.1553 -0.1801 0.1377 4586TIP3 H170332 3.192 2.182 9.103 -0.7075 0.1269 1.1721 4586TIP3 H270333 3.176 2.100 9.229 0.4414 -2.0360 -0.0308 4587TIP3 OH270334 10.896 3.599 1.797 -0.1223 -0.7897 0.0660 4587TIP3 H170335 10.942 3.621 1.715 -0.5402 0.8578 0.2389 4587TIP3 H270336 10.812 3.563 1.768 -0.7655 0.8868 -0.2727 4588TIP3 OH270337 9.810 10.179 9.997 -0.5442 -0.5907 0.1949 4588TIP3 H170338 9.867 10.210 10.068 -0.5945 0.9552 -0.3841 4588TIP3 H270339 9.741 10.131 10.041 -1.6013 1.8865 1.4563 4589TIP3 OH270340 4.003 3.345 1.843 -0.4115 0.1356 -0.3596 4589TIP3 H170341 4.079 3.378 1.795 0.3836 0.5676 1.1459 4589TIP3 H270342 3.945 3.311 1.775 0.9968 0.0470 -1.5732 4590TIP3 OH270343 3.598 10.536 8.891 0.7594 0.3671 -0.3618 4590TIP3 H170344 3.601 10.441 8.887 -2.0218 0.1648 -0.0367 4590TIP3 H270345 3.563 10.562 8.806 -0.8262 0.8433 0.3893 4591TIP3 OH270346 4.438 1.692 2.092 0.1057 -0.0270 -0.3593 4591TIP3 H170347 4.501 1.691 2.164 1.2323 -1.9508 -1.2812 4591TIP3 H270348 4.469 1.762 2.035 0.2282 0.3554 0.1739 4592TIP3 OH270349 9.931 2.888 1.652 0.2947 -0.2435 0.0120 4592TIP3 H170350 9.985 2.832 1.597 -0.3801 1.5222 -2.6137 4592TIP3 H270351 9.987 2.964 1.672 -0.4441 0.5611 -0.8831 4593TIP3 OH270352 1.028 9.051 12.003 0.2312 -0.0669 0.2332 4593TIP3 H170353 1.090 9.105 12.052 0.3999 -0.0886 0.0432 4593TIP3 H270354 0.995 8.988 12.068 -0.2256 0.4753 0.5373 4594TIP3 OH270355 9.612 11.145 9.579 0.2676 -0.8186 -0.0537 4594TIP3 H170356 9.687 11.204 9.568 -0.2258 0.4484 2.5412 4594TIP3 H270357 9.650 11.057 9.581 1.4523 -0.3339 -0.5822 4595TIP3 OH270358 5.927 9.253 9.582 -0.1679 0.0532 -0.0993 4595TIP3 H170359 5.911 9.346 9.569 -1.5898 -0.4148 -2.1155 4595TIP3 H270360 5.850 9.221 9.628 -0.1854 -0.3159 -0.3777 4596TIP3 OH270361 7.965 7.439 11.450 -0.0924 0.0577 -0.2230 4596TIP3 H170362 7.950 7.520 11.499 0.0689 0.4802 -0.8586 4596TIP3 H270363 8.029 7.391 11.502 -1.5823 -0.5420 1.1393 4597TIP3 OH270364 3.760 5.773 2.046 0.1825 -0.7304 -0.2574 4597TIP3 H170365 3.782 5.774 2.139 -0.1124 -0.1771 -0.1849 4597TIP3 H270366 3.665 5.777 2.044 0.2293 0.9455 -0.5803 4598TIP3 OH270367 7.409 1.981 0.395 0.0170 -0.0617 0.1637 4598TIP3 H170368 7.326 1.985 0.347 -0.3543 -0.0337 0.7955 4598TIP3 H270369 7.420 2.069 0.430 1.0185 0.3275 -1.0585 4599TIP3 OH270370 11.269 2.121 12.175 -0.0071 -0.1705 -0.0363 4599TIP3 H170371 11.284 2.131 12.081 -0.7753 -0.1956 -0.1705 4599TIP3 H270372 11.253 2.210 12.206 3.1337 0.2720 0.6371 4600TIP3 OH270373 5.395 2.183 12.903 -0.2851 0.3005 -0.2448 4600TIP3 H170374 5.453 2.226 12.966 0.0699 -0.6106 0.0753 4600TIP3 H270375 5.360 2.107 12.951 -1.6773 0.7807 -0.4669 4601TIP3 OH270376 4.141 11.421 9.685 0.6175 0.1316 -0.1022 4601TIP3 H170377 4.162 11.442 9.594 0.6291 -0.6996 -0.2924 4601TIP3 H270378 4.148 11.326 9.691 -2.0067 -0.1300 0.0980 4602TIP3 OH270379 11.706 3.469 12.981 0.2077 0.1244 -0.1813 4602TIP3 H170380 11.736 3.406 13.046 -1.1793 0.0460 0.4281 4602TIP3 H270381 11.749 3.443 12.900 -0.4320 -1.7074 0.0264 4603TIP3 OH270382 7.094 9.416 11.126 -0.3305 0.2024 0.3024 4603TIP3 H170383 7.012 9.367 11.118 0.0870 -0.4104 -0.2943 4603TIP3 H270384 7.163 9.351 11.113 0.3291 0.3473 2.6065 4604TIP3 OH270385 10.862 0.319 10.795 0.4040 -0.1975 -0.3480 4604TIP3 H170386 10.919 0.248 10.824 0.5954 -0.4478 -1.3075 4604TIP3 H270387 10.923 0.391 10.776 0.4074 -0.4492 -1.3267 4605TIP3 OH270388 0.315 9.275 13.163 -0.0737 -0.5140 -0.3201 4605TIP3 H170389 0.400 9.232 13.173 1.0519 1.1187 -1.9967 4605TIP3 H270390 0.325 9.329 13.084 -1.7230 1.9379 1.0058 4606TIP3 OH270391 3.304 1.251 12.755 0.4826 0.0816 -0.3203 4606TIP3 H170392 3.286 1.344 12.748 -1.4978 -0.1338 0.9394 4606TIP3 H270393 3.268 1.213 12.675 2.3634 0.4772 -1.4050 4607TIP3 OH270394 1.769 2.486 1.200 0.3445 0.2923 -0.1218 4607TIP3 H170395 1.789 2.405 1.248 2.3025 0.8128 0.0297 4607TIP3 H270396 1.780 2.555 1.265 -1.8985 0.7063 -0.0919 4608TIP3 OH270397 4.409 5.445 12.528 0.2347 -0.1853 -0.3395 4608TIP3 H170398 4.316 5.464 12.512 0.2718 -1.2123 -2.0175 4608TIP3 H270399 4.410 5.354 12.559 0.5509 0.4123 1.4745 4609TIP3 OH270400 6.600 0.299 0.900 -0.2905 0.3027 0.4086 4609TIP3 H170401 6.522 0.275 0.850 0.2930 0.2278 -0.4831 4609TIP3 H270402 6.591 0.393 0.913 0.1240 0.5359 -0.8715 4610TIP3 OH270403 1.445 6.964 8.559 0.4305 -0.1903 -0.4545 4610TIP3 H170404 1.431 6.960 8.465 -1.5234 -2.0987 -0.1471 4610TIP3 H270405 1.396 7.041 8.588 0.7910 0.2268 -0.9478 4611TIP3 OH270406 5.400 6.738 2.057 0.0469 0.3859 0.1734 4611TIP3 H170407 5.421 6.677 2.127 -0.7025 1.5595 1.4908 4611TIP3 H270408 5.471 6.802 2.058 -0.0096 0.4552 -0.0875 4612TIP3 OH270409 5.233 2.590 9.780 0.3746 -0.1304 0.3466 4612TIP3 H170410 5.280 2.594 9.697 -0.0693 -2.7679 -0.1166 4612TIP3 H270411 5.149 2.631 9.761 -0.2117 -1.7955 -0.9464 4613TIP3 OH270412 10.156 7.082 12.015 -0.0218 0.5429 -0.2134 4613TIP3 H170413 10.103 7.161 12.029 0.9568 1.3227 -0.8161 4613TIP3 H270414 10.245 7.108 12.036 0.2266 -0.6051 0.2383 4614TIP3 OH270415 1.632 3.464 0.791 0.2379 0.8863 -0.5668 4614TIP3 H170416 1.669 3.547 0.763 2.0408 0.5599 0.7058 4614TIP3 H270417 1.706 3.414 0.824 -0.6895 -1.4432 -1.7052 4615TIP3 OH270418 9.422 11.566 0.097 -0.1639 -0.5698 0.1449 4615TIP3 H170419 9.381 11.610 0.023 0.7608 -1.9644 -1.2593 4615TIP3 H270420 9.380 11.480 0.101 0.4242 -0.8492 0.6644 4616TIP3 OH270421 1.837 9.372 3.505 -0.5540 -0.4038 -0.2990 4616TIP3 H170422 1.892 9.293 3.507 -1.2752 -0.9964 -2.2019 4616TIP3 H270423 1.788 9.369 3.587 1.0712 -0.6897 0.7133 4617TIP3 OH270424 9.103 0.397 12.900 0.1638 -0.0736 -0.0649 4617TIP3 H170425 9.136 0.487 12.902 0.9926 -0.3317 -1.1552 4617TIP3 H270426 9.082 0.377 12.991 2.0586 0.4741 0.5290 4618TIP3 OH270427 0.967 0.847 3.198 0.0725 0.2262 0.0472 4618TIP3 H170428 0.914 0.901 3.139 1.1723 1.5645 0.2152 4618TIP3 H270429 1.037 0.906 3.227 1.7371 -1.4818 -0.2867 4619TIP3 OH270430 8.457 2.314 3.225 0.2682 -0.3391 0.2426 4619TIP3 H170431 8.481 2.224 3.200 -2.8598 -1.6738 1.5111 4619TIP3 H270432 8.399 2.343 3.156 -0.7812 -0.3286 1.1068 4620TIP3 OH270433 9.148 10.675 9.593 -0.5780 0.3263 -0.1834 4620TIP3 H170434 9.237 10.709 9.603 -0.0511 -0.8629 -0.6795 4620TIP3 H270435 9.140 10.656 9.499 -1.8140 1.6151 -0.3748 4621TIP3 OH270436 11.383 10.169 3.539 -0.1567 -0.3275 -0.2520 4621TIP3 H170437 11.402 10.107 3.610 -1.6853 0.8589 1.3171 4621TIP3 H270438 11.288 10.178 3.541 -0.1008 0.8543 -1.5137 4622TIP3 OH270439 9.003 5.892 12.856 0.0021 -0.2866 0.7704 4622TIP3 H170440 9.060 5.898 12.932 0.8765 -2.2485 0.3253 4622TIP3 H270441 9.062 5.883 12.782 -0.8610 0.4469 -0.0346 4623TIP3 OH270442 0.425 4.479 9.475 0.6604 0.3778 -0.3240 4623TIP3 H170443 0.488 4.412 9.502 1.2835 -0.1574 -2.8125 4623TIP3 H270444 0.476 4.538 9.420 -0.4363 1.5024 -0.1719 4624TIP3 OH270445 5.228 8.260 11.629 0.4052 0.3520 0.3708 4624TIP3 H170446 5.200 8.328 11.690 -0.2386 -0.2051 0.7168 4624TIP3 H270447 5.235 8.181 11.684 -0.5544 -0.2426 -0.3298 4625TIP3 OH270448 1.366 1.525 10.992 -0.0369 -0.3557 -0.3623 4625TIP3 H170449 1.425 1.467 11.041 0.4850 -0.8802 -1.5787 4625TIP3 H270450 1.372 1.608 11.038 -0.9136 -1.2761 1.5137 4626TIP3 OH270451 2.430 7.687 0.032 -0.7293 -0.2134 -0.2473 4626TIP3 H170452 2.388 7.752 -0.023 -2.8359 -0.4223 1.0020 4626TIP3 H270453 2.433 7.727 0.119 -0.8046 -1.2562 0.2500 4627TIP3 OH270454 10.533 7.553 11.003 -0.2189 0.4376 -0.2952 4627TIP3 H170455 10.438 7.539 10.996 -0.1729 -1.0982 1.2410 4627TIP3 H270456 10.560 7.493 11.072 1.4566 2.8270 1.2811 4628TIP3 OH270457 2.091 10.466 3.027 -0.2729 -0.2461 -0.4071 4628TIP3 H170458 2.103 10.492 2.936 -0.1150 0.6251 -0.1401 4628TIP3 H270459 2.134 10.380 3.033 2.1717 0.8971 -0.4839 4629TIP3 OH270460 4.356 7.105 0.251 0.5004 -0.9433 -0.1260 4629TIP3 H170461 4.335 7.094 0.344 1.6587 -2.0175 0.0279 4629TIP3 H270462 4.440 7.151 0.251 -0.1506 0.3152 -0.6919 4630TIP3 OH270463 3.842 4.329 0.585 0.6472 0.0242 -0.3971 4630TIP3 H170464 3.877 4.240 0.589 0.7022 0.0876 1.0396 4630TIP3 H270465 3.752 4.321 0.617 -0.0412 0.1834 -2.1900 4631TIP3 OH270466 2.626 10.269 0.867 -0.0654 -0.5346 -0.0527 4631TIP3 H170467 2.586 10.183 0.882 -0.9430 -0.1984 -0.4163 4631TIP3 H270468 2.719 10.254 0.879 -0.4084 -0.9162 2.7749 4632TIP3 OH270469 6.932 10.900 10.649 -0.2128 -0.5912 -0.2267 4632TIP3 H170470 6.924 10.808 10.675 -0.4107 -0.0817 1.6259 4632TIP3 H270471 7.011 10.931 10.694 -0.6502 0.3780 -0.0988 4633TIP3 OH270472 6.172 0.804 4.338 -0.0672 0.4463 0.3847 4633TIP3 H170473 6.226 0.863 4.392 0.5959 -0.4176 0.6939 4633TIP3 H270474 6.096 0.785 4.393 -1.2533 2.4647 -0.4359 4634TIP3 OH270475 0.913 2.068 1.662 0.5235 0.0092 0.3008 4634TIP3 H170476 0.986 2.091 1.719 0.4389 -1.2078 0.9338 4634TIP3 H270477 0.950 2.005 1.600 -0.3893 -2.2655 1.9287 4635TIP3 OH270478 6.202 11.645 10.378 0.0075 -0.1588 -0.1391 4635TIP3 H170479 6.110 11.667 10.360 -0.1834 -1.1444 -0.3966 4635TIP3 H270480 6.200 11.553 10.403 1.0069 -0.3490 -0.7357 4636TIP3 OH270481 1.352 6.794 1.877 -0.4052 -0.9386 0.2390 4636TIP3 H170482 1.371 6.879 1.837 -0.7077 -0.5504 0.8976 4636TIP3 H270483 1.309 6.744 1.807 0.1628 -0.7065 -0.2836 4637TIP3 OH270484 11.653 6.597 9.760 0.1645 0.1863 0.0703 4637TIP3 H170485 11.742 6.629 9.776 0.2603 -0.0174 -0.0389 4637TIP3 H270486 11.657 6.561 9.671 -0.4449 1.6352 -0.5669 4638TIP3 OH270487 6.116 5.256 12.644 -0.5314 0.4042 0.1434 4638TIP3 H170488 6.173 5.330 12.666 -0.6816 0.7614 -0.6575 4638TIP3 H270489 6.096 5.216 12.729 -1.1398 1.7993 0.6980 4639TIP3 OH270490 7.608 7.571 4.449 -0.0621 -0.1298 -0.2646 4639TIP3 H170491 7.661 7.530 4.518 1.7867 1.0502 -0.9005 4639TIP3 H270492 7.549 7.630 4.496 0.6638 0.1172 0.3644 4640TIP3 OH270493 9.779 4.609 8.194 -0.5143 0.1326 -0.1741 4640TIP3 H170494 9.843 4.675 8.167 -0.0563 -0.7652 -1.3503 4640TIP3 H270495 9.809 4.528 8.154 -1.2664 -0.7401 0.9580 4641TIP3 OH270496 5.215 4.297 1.795 -0.4016 -0.3707 -0.3048 4641TIP3 H170497 5.181 4.261 1.876 -2.2671 2.1048 0.1350 4641TIP3 H270498 5.152 4.272 1.728 -0.9689 0.8088 -0.2400 4642TIP3 OH270499 0.466 6.722 3.589 -0.2197 0.4500 0.4675 4642TIP3 H170500 0.455 6.662 3.516 -0.8631 -0.4419 1.2675 4642TIP3 H270501 0.523 6.675 3.650 0.3440 1.1982 0.5367 4643TIP3 OH270502 5.601 2.036 11.898 0.0634 0.3296 -0.3425 4643TIP3 H170503 5.657 2.103 11.937 -1.7232 1.8740 -0.2941 4643TIP3 H270504 5.662 1.968 11.868 1.8159 1.2276 1.0128 4644TIP3 OH270505 1.602 5.902 10.202 0.3586 -0.5935 -0.7203 4644TIP3 H170506 1.629 5.881 10.112 -0.3611 0.0310 -1.0905 4644TIP3 H270507 1.614 5.997 10.209 -1.2602 -0.3685 -0.7412 4645TIP3 OH270508 5.097 5.903 11.999 -0.4733 0.3587 0.9397 4645TIP3 H170509 5.095 5.998 12.006 -1.5694 0.3976 0.3163 4645TIP3 H270510 5.017 5.881 11.951 -0.2502 -0.8774 1.1086 4646TIP3 OH270511 9.914 2.033 9.102 0.6556 0.0973 -0.2396 4646TIP3 H170512 9.953 1.958 9.057 -0.6151 0.2658 -1.6655 4646TIP3 H270513 9.822 2.010 9.113 0.5301 0.8996 0.5377 4647TIP3 OH270514 9.982 9.782 11.311 -0.0390 -0.3490 -0.2751 4647TIP3 H170515 9.908 9.722 11.301 -0.9910 0.7198 0.1707 4647TIP3 H270516 10.000 9.781 11.405 0.6404 -0.7301 -0.4017 4648TIP3 OH270517 1.276 3.127 3.229 -0.7939 -0.3190 -0.3309 4648TIP3 H170518 1.298 3.189 3.298 -0.5001 -0.7368 -0.0430 4648TIP3 H270519 1.181 3.119 3.234 -0.7047 -0.9720 0.5818 4649TIP3 OH270520 5.149 7.419 4.153 -0.5137 0.9535 -0.2050 4649TIP3 H170521 5.150 7.335 4.199 0.2770 1.5215 0.8383 4649TIP3 H270522 5.111 7.398 4.068 0.8910 -0.7235 -0.4755 4650TIP3 OH270523 7.820 5.403 1.952 -0.1837 0.3889 0.1934 4650TIP3 H170524 7.865 5.484 1.976 -1.3792 0.2722 3.3795 4650TIP3 H270525 7.887 5.335 1.962 0.6539 0.8401 -1.8758 4651TIP3 OH270526 6.696 11.061 0.988 0.4002 -0.1153 0.1325 4651TIP3 H170527 6.618 11.096 1.031 -0.0130 -1.7372 0.7859 4651TIP3 H270528 6.761 11.054 1.057 0.1083 -1.6317 0.3014 4652TIP3 OH270529 6.933 4.679 1.325 -0.3678 -0.0327 -0.4227 4652TIP3 H170530 6.852 4.714 1.362 -0.4792 0.1090 -0.7893 4652TIP3 H270531 6.965 4.750 1.268 0.8233 0.5180 0.8914 4653TIP3 OH270532 6.235 4.911 11.531 0.4247 0.0250 0.5663 4653TIP3 H170533 6.176 4.879 11.463 1.7641 -3.2014 0.7386 4653TIP3 H270534 6.297 4.968 11.485 -0.3546 0.1138 -0.3920 4654TIP3 OH270535 1.726 1.554 5.007 -0.8435 0.5416 0.2666 4654TIP3 H170536 1.681 1.586 4.929 0.3458 -0.7625 -1.0097 4654TIP3 H270537 1.819 1.560 4.986 -0.5199 -1.8313 0.7062 4655TIP3 OH270538 7.385 1.599 12.797 0.5101 0.6099 0.0782 4655TIP3 H170539 7.385 1.687 12.760 -1.1336 0.8092 0.4763 4655TIP3 H270540 7.420 1.610 12.885 0.6056 0.8181 0.0145 4656TIP3 OH270541 3.973 7.848 2.050 -0.2499 -0.1862 0.2582 4656TIP3 H170542 3.958 7.856 1.956 -0.7872 0.8986 0.4175 4656TIP3 H270543 4.065 7.873 2.062 -0.2890 0.0507 0.0667 4657TIP3 OH270544 0.131 9.835 11.119 0.3339 0.1760 -0.2454 4657TIP3 H170545 0.161 9.754 11.160 0.0852 0.1554 -0.1042 4657TIP3 H270546 0.094 9.886 11.191 0.7050 0.5160 -0.2938 4658TIP3 OH270547 2.704 2.924 9.475 -0.0800 -0.4277 -0.0995 4658TIP3 H170548 2.688 2.864 9.402 -0.0830 -1.9135 1.0738 4658TIP3 H270549 2.617 2.944 9.510 -0.0442 -0.1678 -0.1571 4659TIP3 OH270550 6.046 1.051 9.899 0.1083 0.6931 0.2930 4659TIP3 H170551 6.018 1.000 9.975 1.6063 2.3858 2.0818 4659TIP3 H270552 5.993 1.131 9.904 0.2206 0.8206 -0.4708 4660TIP3 OH270553 0.618 3.601 12.120 0.0448 -0.2530 0.3919 4660TIP3 H170554 0.532 3.612 12.080 0.1850 -0.0129 0.1554 4660TIP3 H270555 0.645 3.690 12.142 -0.4894 -0.4380 1.9932 4661TIP3 OH270556 6.680 7.690 4.479 0.6488 -0.0452 0.0789 4661TIP3 H170557 6.683 7.625 4.550 -0.3598 -0.1775 0.0203 4661TIP3 H270558 6.704 7.772 4.520 1.8453 -0.4292 0.1785 4662TIP3 OH270559 9.155 1.096 9.874 0.0845 0.7096 -0.1804 4662TIP3 H170560 9.154 1.003 9.895 -0.7877 1.0313 1.3063 4662TIP3 H270561 9.243 1.111 9.840 0.2726 -0.6257 -0.3489 4663TIP3 OH270562 1.645 11.029 2.254 -0.2122 0.0030 0.9140 4663TIP3 H170563 1.672 10.949 2.298 1.8612 -0.9535 -1.8421 4663TIP3 H270564 1.713 11.093 2.276 2.1418 -1.1080 -2.3547 4664TIP3 OH270565 2.320 2.603 1.692 -0.8732 0.5080 -0.3410 4664TIP3 H170566 2.255 2.627 1.758 -0.7279 1.6102 -0.5805 4664TIP3 H270567 2.402 2.642 1.723 -0.4740 -0.2567 -0.4095 4665TIP3 OH270568 4.659 3.329 9.435 0.0710 -0.3779 -0.0596 4665TIP3 H170569 4.735 3.271 9.437 0.7503 0.4208 -1.4407 4665TIP3 H270570 4.689 3.407 9.389 -1.3015 0.3893 0.2724 4666TIP3 OH270571 5.289 8.313 3.560 -0.0191 0.1660 -0.2946 4666TIP3 H170572 5.290 8.353 3.473 -1.5271 -1.0205 -0.9156 4666TIP3 H270573 5.359 8.247 3.556 0.8653 1.0585 -0.0853 4667TIP3 OH270574 7.892 7.525 3.942 0.1854 -0.8023 0.7307 4667TIP3 H170575 7.863 7.457 3.881 0.8469 0.5555 -1.1714 4667TIP3 H270576 7.871 7.607 3.898 1.9542 0.2287 1.7040 4668TIP3 OH270577 1.449 4.227 11.287 -0.0747 -0.3799 -0.2685 4668TIP3 H170578 1.464 4.133 11.272 -0.0449 -0.1580 -1.7605 4668TIP3 H270579 1.500 4.271 11.219 -0.5203 0.7063 0.0755 4669TIP3 OH270580 9.193 1.873 3.070 -0.3966 -0.0415 0.1165 4669TIP3 H170581 9.185 1.935 2.997 0.5197 -2.1187 -1.8330 4669TIP3 H270582 9.277 1.829 3.056 -1.8158 -3.0558 0.2943 4670TIP3 OH270583 2.588 6.868 12.870 0.2605 -0.2793 0.1423 4670TIP3 H170584 2.683 6.857 12.881 -0.0036 -1.6854 1.3202 4670TIP3 H270585 2.571 6.958 12.900 1.4320 0.7017 -1.9230 4671TIP3 OH270586 2.527 8.549 3.246 0.3211 -0.4241 0.3583 4671TIP3 H170587 2.449 8.600 3.266 -0.7275 -0.6587 -2.6914 4671TIP3 H270588 2.600 8.605 3.274 -0.8317 -0.0427 2.9078 4672TIP3 OH270589 0.640 10.735 1.694 0.4116 0.3320 0.3695 4672TIP3 H170590 0.714 10.784 1.730 -0.7188 0.8047 2.1371 4672TIP3 H270591 0.563 10.784 1.721 -0.5864 -0.3020 -1.2087 4673TIP3 OH270592 5.265 4.965 10.754 0.6989 -0.1095 0.0021 4673TIP3 H170593 5.315 4.980 10.674 -1.1113 1.8969 -0.8473 4673TIP3 H270594 5.242 4.872 10.749 0.6899 -0.0627 -1.8113 4674TIP3 OH270595 6.375 9.752 3.069 0.5762 -0.4030 -0.0349 4674TIP3 H170596 6.358 9.659 3.054 1.1746 -0.1465 -2.6018 4674TIP3 H270597 6.299 9.781 3.121 -0.1133 -2.0876 -0.0178 4675TIP3 OH270598 11.236 8.605 9.582 0.0843 -0.4067 0.1323 4675TIP3 H170599 11.283 8.628 9.662 -1.6984 0.0205 1.1128 4675TIP3 H270600 11.237 8.509 9.581 0.1629 -0.4140 0.6285 4676TIP3 OH270601 4.657 4.549 13.200 -0.3191 0.0586 -0.2655 4676TIP3 H170602 4.580 4.526 13.148 -0.4376 0.3694 -0.2317 4676TIP3 H270603 4.731 4.513 13.152 -0.4047 0.5584 -0.7838 4677TIP3 OH270604 2.259 11.130 8.496 0.5664 0.3704 -0.0435 4677TIP3 H170605 2.205 11.196 8.538 -0.5803 0.5604 -1.7175 4677TIP3 H270606 2.298 11.176 8.421 -0.0955 -0.7589 -1.1172 4678TIP3 OH270607 0.316 2.238 10.775 -0.7277 0.4326 -0.2115 4678TIP3 H170608 0.405 2.270 10.792 -0.6363 0.2020 -0.2412 4678TIP3 H270609 0.277 2.231 10.862 -0.3234 -0.5632 -0.0827 4679TIP3 OH270610 8.992 0.775 0.638 0.3027 -0.0133 -0.1164 4679TIP3 H170611 8.942 0.702 0.673 0.3104 0.8442 1.7969 4679TIP3 H270612 8.937 0.852 0.654 1.5522 0.7595 0.6767 4680TIP3 OH270613 1.151 11.103 1.250 -0.2355 -0.0895 0.3751 4680TIP3 H170614 1.169 11.028 1.308 -0.5276 -0.3652 0.1130 4680TIP3 H270615 1.159 11.179 1.307 1.3886 -0.2217 0.3502 4681TIP3 OH270616 8.377 3.531 10.633 0.3242 -0.0937 0.4956 4681TIP3 H170617 8.290 3.500 10.607 0.0093 1.0141 0.1560 4681TIP3 H270618 8.364 3.624 10.655 1.8668 0.8703 -2.1536 4682TIP3 OH270619 10.585 5.903 9.193 0.1159 0.0333 -0.4935 4682TIP3 H170620 10.620 5.857 9.116 -0.1120 0.4053 -0.8257 4682TIP3 H270621 10.556 5.988 9.159 -0.9507 -0.1907 -0.1998 4683TIP3 OH270622 4.024 11.349 10.445 0.0728 -0.6232 -1.3930 4683TIP3 H170623 4.114 11.370 10.420 0.1663 -0.5784 -1.0369 4683TIP3 H270624 4.000 11.418 10.507 0.7511 -2.0896 0.5966 4684TIP3 OH270625 6.546 2.284 12.028 -0.0683 -0.2706 0.1226 4684TIP3 H170626 6.552 2.193 12.058 -0.2539 -0.6746 -0.9949 4684TIP3 H270627 6.453 2.297 12.008 0.0597 -0.0642 -0.3612 4685TIP3 OH270628 7.029 3.668 0.369 0.3178 0.1713 -0.0196 4685TIP3 H170629 6.991 3.750 0.402 -1.0153 -0.2338 -0.4629 4685TIP3 H270630 6.959 3.604 0.379 0.7820 -0.5421 -1.1855 4686TIP3 OH270631 3.115 8.565 10.189 -0.0297 0.1343 0.3917 4686TIP3 H170632 3.064 8.493 10.225 -2.4863 0.6445 -1.7377 4686TIP3 H270633 3.200 8.527 10.169 -1.4540 -2.4257 -1.2952 4687TIP3 OH270634 3.445 2.391 1.938 0.3230 -0.2928 0.3915 4687TIP3 H170635 3.540 2.392 1.939 0.3534 1.7274 1.7101 4687TIP3 H270636 3.421 2.366 1.849 2.1157 0.7059 -0.4097 4688TIP3 OH270637 5.036 5.971 12.441 -0.2873 -0.2327 -0.1791 4688TIP3 H170638 5.046 5.943 12.533 2.5677 1.5970 0.2134 4688TIP3 H270639 5.101 5.919 12.394 -0.5255 0.0642 -0.8343 4689TIP3 OH270640 2.799 6.236 0.428 -0.1591 0.1676 0.1023 4689TIP3 H170641 2.773 6.320 0.466 -0.4883 0.1183 -0.0080 4689TIP3 H270642 2.867 6.259 0.364 -0.0083 0.3113 0.3134 4690TIP3 OH270643 1.789 8.153 10.789 -0.0664 0.3838 0.1121 4690TIP3 H170644 1.822 8.235 10.752 1.8655 -0.5171 -0.2768 4690TIP3 H270645 1.782 8.093 10.715 -2.3312 0.3967 0.2396 4691TIP3 OH270646 7.846 10.049 2.520 0.3058 0.2422 0.4727 4691TIP3 H170647 7.823 10.063 2.428 0.8311 1.7333 0.5428 4691TIP3 H270648 7.933 10.088 2.529 0.0235 0.6246 1.7201 4692TIP3 OH270649 2.969 4.528 0.473 0.0247 0.3061 0.4745 4692TIP3 H170650 2.923 4.511 0.391 -1.8459 0.2943 1.4564 4692TIP3 H270651 2.998 4.441 0.502 1.1389 0.3701 -0.3889 4693TIP3 OH270652 0.782 10.312 1.408 -0.0792 -0.1264 -0.1033 4693TIP3 H170653 0.807 10.404 1.401 -0.1704 0.0177 1.2054 4693TIP3 H270654 0.751 10.302 1.498 3.4955 -2.2718 1.1338 4694TIP3 OH270655 3.944 1.673 10.885 -0.3150 0.3796 -0.0267 4694TIP3 H170656 4.031 1.703 10.912 -0.2895 -0.1161 0.4616 4694TIP3 H270657 3.884 1.717 10.946 -0.4771 1.3422 -0.8638 4695TIP3 OH270658 8.954 7.087 1.795 -0.3644 -0.1519 -0.3207 4695TIP3 H170659 8.879 7.128 1.839 0.1084 -0.0722 0.4343 4695TIP3 H270660 8.954 7.125 1.707 0.2142 1.6915 0.4302 4696TIP3 OH270661 9.749 3.737 0.433 -0.3964 -0.0249 0.4375 4696TIP3 H170662 9.722 3.795 0.361 -2.8968 0.1875 1.4397 4696TIP3 H270663 9.731 3.649 0.401 0.6841 -0.0865 -0.0260 4697TIP3 OH270664 7.761 10.532 8.608 -0.6129 -0.0567 0.6035 4697TIP3 H170665 7.854 10.512 8.617 -0.3063 -0.2426 -2.0052 4697TIP3 H270666 7.718 10.447 8.605 -0.7295 -0.0024 0.7162 4698TIP3 OH270667 11.750 9.410 10.215 -0.0099 -0.3706 0.2021 4698TIP3 H170668 11.690 9.362 10.273 -1.6372 0.8817 -0.3891 4698TIP3 H270669 11.823 9.350 10.202 0.6262 -0.6360 3.7834 4699TIP3 OH270670 1.919 5.766 2.740 -0.5576 -0.0760 -0.1531 4699TIP3 H170671 1.896 5.832 2.675 0.2678 1.5136 1.0977 4699TIP3 H270672 2.000 5.726 2.706 -0.3674 0.4442 -0.3142 4700TIP3 OH270673 7.333 5.174 12.472 -0.6353 -0.6821 -0.6490 4700TIP3 H170674 7.269 5.171 12.544 0.0091 -0.0417 -0.0233 4700TIP3 H270675 7.403 5.114 12.500 0.2903 0.6173 -0.0326 4701TIP3 OH270676 3.967 9.385 12.931 0.3175 0.3717 0.0782 4701TIP3 H170677 4.023 9.308 12.935 -0.7186 -0.4161 -0.0785 4701TIP3 H270678 4.004 9.440 12.862 -0.4343 -1.2396 -1.6831 4702TIP3 OH270679 8.081 4.417 9.048 -0.0198 -0.7613 0.6191 4702TIP3 H170680 8.121 4.407 8.962 1.1052 1.4033 0.8282 4702TIP3 H270681 8.035 4.501 9.043 1.4858 0.2454 2.6199 4703TIP3 OH270682 11.807 7.821 0.930 -0.1473 0.3253 -0.1804 4703TIP3 H170683 11.712 7.816 0.943 -0.0678 1.5817 1.1051 4703TIP3 H270684 11.823 7.910 0.901 0.7977 0.7126 1.3947 4704TIP3 OH270685 2.758 4.543 2.332 0.0242 -0.2738 -0.7337 4704TIP3 H170686 2.702 4.541 2.255 -0.2956 -0.5670 -0.4962 4704TIP3 H270687 2.699 4.563 2.404 0.8781 4.4238 -1.0348 4705TIP3 OH270688 1.333 10.144 8.713 0.3547 -0.6858 0.0689 4705TIP3 H170689 1.253 10.197 8.713 0.9545 0.2949 1.7612 4705TIP3 H270690 1.303 10.054 8.725 -0.5622 -0.5356 -0.9050 4706TIP3 OH270691 0.555 2.931 12.737 0.1319 0.0237 0.4962 4706TIP3 H170692 0.473 2.975 12.715 -0.3247 -0.4323 1.2563 4706TIP3 H270693 0.541 2.895 12.824 0.7898 -0.9071 0.2344 4707TIP3 OH270694 7.654 2.221 4.919 -0.3776 0.0985 0.1455 4707TIP3 H170695 7.716 2.217 4.992 1.1754 -0.4772 -1.1734 4707TIP3 H270696 7.606 2.303 4.934 1.6056 1.2663 0.5096 4708TIP3 OH270697 7.463 8.312 0.035 0.1203 0.2955 -0.7567 4708TIP3 H170698 7.453 8.236 0.092 -1.2657 1.9909 1.4835 4708TIP3 H270699 7.540 8.358 0.070 0.0823 0.6659 -1.1513 4709TIP3 OH270700 11.225 1.875 12.037 0.1238 0.4634 0.0385 4709TIP3 H170701 11.140 1.885 12.079 0.3765 1.4596 0.3236 4709TIP3 H270702 11.280 1.944 12.074 1.0532 -0.1353 -0.1703 4710TIP3 OH270703 8.188 11.700 3.588 0.5020 -0.3976 0.7397 4710TIP3 H170704 8.129 11.764 3.626 -0.8665 0.0421 -1.8962 4710TIP3 H270705 8.137 11.619 3.586 0.1189 -0.1535 -1.0262 4711TIP3 OH270706 3.711 3.446 10.979 0.5025 -0.4628 -0.7384 4711TIP3 H170707 3.804 3.467 10.971 0.6365 0.1463 1.6910 4711TIP3 H270708 3.709 3.358 11.016 0.1432 0.0101 0.3813 4712TIP3 OH270709 9.244 2.585 13.162 -0.1516 -0.5105 -0.0432 4712TIP3 H170710 9.211 2.606 13.075 -0.4405 2.0049 0.5947 4712TIP3 H270711 9.339 2.582 13.152 -0.1894 -0.3214 -0.4527 4713TIP3 OH270712 10.136 2.213 12.403 0.5554 0.1654 -0.1881 4713TIP3 H170713 10.133 2.308 12.393 -0.4152 0.3129 1.2471 4713TIP3 H270714 10.116 2.179 12.316 0.6047 1.2685 -0.6431 4714TIP3 OH270715 4.104 1.892 0.335 -0.2266 -0.0886 0.2048 4714TIP3 H170716 4.096 1.829 0.263 -0.1912 -0.1053 0.2155 4714TIP3 H270717 4.018 1.934 0.340 -1.3585 -2.4291 2.3320 4715TIP3 OH270718 11.249 4.327 9.509 0.4347 -0.3461 -0.4846 4715TIP3 H170719 11.241 4.277 9.590 -1.7571 1.3369 0.4331 4715TIP3 H270720 11.326 4.383 9.523 0.2561 -0.2971 0.3376 4716TIP3 OH270721 6.511 10.802 1.042 0.1135 -0.0676 -0.1152 4716TIP3 H170722 6.466 10.813 0.958 1.9004 1.2924 -0.9355 4716TIP3 H270723 6.587 10.859 1.037 0.5406 -0.3244 2.2632 4717TIP3 OH270724 2.166 3.105 4.867 -0.1597 -0.7140 -0.4799 4717TIP3 H170725 2.075 3.075 4.873 -0.7296 1.1424 2.5132 4717TIP3 H270726 2.161 3.186 4.815 -0.3373 -0.3526 0.0869 4718TIP3 OH270727 7.693 5.918 1.474 -0.3139 -0.4739 -0.2041 4718TIP3 H170728 7.762 5.945 1.413 1.4805 -1.7320 1.1845 4718TIP3 H270729 7.683 5.993 1.533 0.9825 -0.8430 0.5140 4719TIP3 OH270730 11.704 4.574 1.442 -0.1417 0.6132 -0.7892 4719TIP3 H170731 11.776 4.537 1.494 0.0766 0.8989 -0.8876 4719TIP3 H270732 11.626 4.556 1.495 0.1067 1.1066 -0.2437 4720TIP3 OH270733 5.545 3.432 10.254 -0.1623 -0.6305 0.0170 4720TIP3 H170734 5.533 3.410 10.346 1.9688 0.7523 0.7100 4720TIP3 H270735 5.618 3.376 10.225 -0.0363 -0.2177 -0.4850 4721TIP3 OH270736 3.853 7.346 4.598 0.3009 -0.0030 -0.1001 4721TIP3 H170737 3.805 7.389 4.669 -1.5977 0.0048 -1.3250 4721TIP3 H270738 3.812 7.260 4.589 -0.2287 0.3947 -1.8702 4722TIP3 OH270739 11.590 7.947 4.062 -0.4239 0.4067 -0.3657 4722TIP3 H170740 11.608 7.966 4.154 1.1517 -0.5820 -0.4119 4722TIP3 H270741 11.508 7.991 4.043 -0.6402 0.8563 1.4412 4723TIP3 OH270742 9.448 1.432 10.765 -0.4625 0.7372 -0.2366 4723TIP3 H170743 9.357 1.403 10.766 -0.0343 -0.6959 0.1980 4723TIP3 H270744 9.479 1.411 10.677 0.0540 -0.9166 0.2996 4724TIP3 OH270745 8.935 9.764 0.648 0.6639 0.0671 0.6776 4724TIP3 H170746 8.879 9.744 0.723 -0.8747 0.1069 -0.4289 4724TIP3 H270747 8.938 9.684 0.597 0.0258 0.6244 -0.2615 4725TIP3 OH270748 1.979 10.723 9.049 -0.7566 0.1790 0.3502 4725TIP3 H170749 1.960 10.806 9.004 0.6411 -0.2864 -1.1640 4725TIP3 H270750 2.022 10.749 9.130 -0.4190 0.9395 -0.0640 4726TIP3 OH270751 8.239 7.120 12.008 0.4463 0.3054 0.2685 4726TIP3 H170752 8.291 7.149 12.084 2.4398 1.0321 -1.2826 4726TIP3 H270753 8.242 7.194 11.947 0.0932 -0.7803 -1.1051 4727TIP3 OH270754 10.710 4.911 2.517 0.3281 -0.7696 -0.2545 4727TIP3 H170755 10.653 4.966 2.463 -0.5358 -1.9331 -0.5657 4727TIP3 H270756 10.722 4.961 2.598 2.1300 1.2830 -1.6566 4728TIP3 OH270757 0.154 11.457 12.829 -0.4749 0.4803 0.6804 4728TIP3 H170758 0.110 11.374 12.848 -1.9557 0.3968 -2.4724 4728TIP3 H270759 0.085 11.523 12.836 -0.0690 0.9828 0.0685 4729TIP3 OH270760 8.192 8.225 12.274 0.0223 0.7783 -0.8125 4729TIP3 H170761 8.137 8.281 12.329 -0.3301 -2.6877 2.8826 4729TIP3 H270762 8.281 8.239 12.305 -0.2473 -1.6889 1.5033 4730TIP3 OH270763 2.260 2.627 10.660 0.3429 0.2347 0.0709 4730TIP3 H170764 2.288 2.579 10.737 -0.0538 0.3876 0.3167 4730TIP3 H270765 2.339 2.671 10.628 0.9983 -1.4970 -0.8589 4731TIP3 OH270766 2.373 2.965 3.981 -0.4076 -0.0147 0.1960 4731TIP3 H170767 2.416 3.037 3.935 0.8985 -0.3941 0.7848 4731TIP3 H270768 2.386 2.889 3.924 2.1015 -0.7132 1.5401 4732TIP3 OH270769 4.350 10.098 0.938 -0.0509 0.4592 0.4441 4732TIP3 H170770 4.421 10.052 0.894 0.9694 -0.1540 2.6104 4732TIP3 H270771 4.327 10.041 1.012 -2.6006 0.7942 -0.0023 4733TIP3 OH270772 9.247 3.308 3.741 -0.0311 -0.3850 0.3234 4733TIP3 H170773 9.165 3.326 3.696 0.5240 0.5529 -0.3705 4733TIP3 H270774 9.301 3.385 3.723 0.5232 -0.3542 1.8978 4734TIP3 OH270775 2.470 0.758 2.848 0.2874 0.7199 0.6391 4734TIP3 H170776 2.375 0.751 2.863 0.2593 0.3321 0.2956 4734TIP3 H270777 2.509 0.715 2.924 0.1471 -0.9445 -0.1670 4735TIP3 OH270778 10.668 11.733 11.976 0.7050 -0.3314 0.2056 4735TIP3 H170779 10.690 11.769 12.062 0.7993 -0.7325 0.3514 4735TIP3 H270780 10.594 11.675 11.992 0.4699 -0.1033 -0.0496 4736TIP3 OH270781 3.951 0.339 8.654 -0.3296 0.2924 -0.4577 4736TIP3 H170782 3.915 0.253 8.674 1.0732 -0.7329 -2.0386 4736TIP3 H270783 4.033 0.342 8.704 -1.8281 2.1090 2.1552 4737TIP3 OH270784 11.678 8.566 0.028 0.3754 0.4969 -0.3788 4737TIP3 H170785 11.684 8.471 0.015 0.0601 -0.1836 3.3209 4737TIP3 H270786 11.768 8.595 0.041 0.4704 0.7445 -1.4978 4738TIP3 OH270787 10.179 0.307 10.690 -0.2269 -0.0123 -0.5583 4738TIP3 H170788 10.233 0.238 10.650 -1.3252 -0.0800 -2.0193 4738TIP3 H270789 10.193 0.383 10.634 -0.9997 0.1990 -0.4739 4739TIP3 OH270790 7.210 1.823 8.754 -0.0176 0.2822 -0.5455 4739TIP3 H170791 7.156 1.855 8.681 0.9621 0.6293 -1.1330 4739TIP3 H270792 7.173 1.738 8.776 -0.2906 0.1465 -1.4944 4740TIP3 OH270793 9.088 10.125 12.078 0.6202 -0.3982 -0.3311 4740TIP3 H170794 9.038 10.045 12.066 0.6844 -0.4237 -0.4353 4740TIP3 H270795 9.074 10.174 11.997 -0.7615 0.4426 0.3796 4741TIP3 OH270796 0.215 5.624 10.714 0.1908 -0.0598 0.1132 4741TIP3 H170797 0.226 5.651 10.805 1.6793 -2.7218 0.8481 4741TIP3 H270798 0.133 5.574 10.714 -0.0710 0.3595 -0.1545 4742TIP3 OH270799 4.112 5.489 9.318 0.1358 -0.2696 -0.2498 4742TIP3 H170800 4.118 5.569 9.265 -1.5200 0.3046 0.3570 4742TIP3 H270801 4.022 5.458 9.305 0.1670 -0.9662 1.0202 4743TIP3 OH270802 3.037 8.769 11.238 0.4691 -0.0655 0.0360 4743TIP3 H170803 3.029 8.840 11.175 1.2499 0.7661 0.8417 4743TIP3 H270804 3.122 8.782 11.279 1.3956 -2.4559 -0.9515 4744TIP3 OH270805 3.244 9.816 10.783 1.3092 0.0568 0.6642 4744TIP3 H170806 3.317 9.872 10.760 2.3070 -2.0107 -1.6182 4744TIP3 H270807 3.167 9.859 10.744 1.9441 0.2132 -0.4422 4745TIP3 OH270808 8.309 4.522 0.641 0.0174 -0.3564 -0.2881 4745TIP3 H170809 8.264 4.474 0.710 0.4317 0.6719 0.7419 4745TIP3 H270810 8.395 4.480 0.635 0.6683 0.6886 1.1568 4746TIP3 OH270811 5.551 2.275 12.276 -0.1945 0.5616 -0.1501 4746TIP3 H170812 5.484 2.312 12.334 -1.7601 1.4524 -2.3721 4746TIP3 H270813 5.570 2.344 12.213 3.7030 0.7123 0.9591 4747TIP3 OH270814 5.241 7.937 1.044 -0.2147 -0.0650 -0.4196 4747TIP3 H170815 5.225 7.843 1.047 -0.7240 0.0301 -0.1018 4747TIP3 H270816 5.335 7.946 1.060 -0.1293 -0.5262 -0.6318 4748TIP3 OH270817 11.273 1.946 2.985 0.2694 0.4804 -0.0589 4748TIP3 H170818 11.185 1.938 2.950 1.1543 0.2283 -2.4195 4748TIP3 H270819 11.293 2.040 2.981 -0.4441 0.7859 2.1145 4749TIP3 OH270820 2.155 5.093 10.133 0.2786 0.0697 -0.1416 4749TIP3 H170821 2.146 5.003 10.164 0.0297 -0.0418 -0.5221 4749TIP3 H270822 2.233 5.127 10.176 1.2416 -0.8110 -1.1383 4750TIP3 OH270823 5.211 5.681 2.053 -0.0236 -0.1468 -0.2502 4750TIP3 H170824 5.287 5.652 2.102 0.2109 1.2785 0.2840 4750TIP3 H270825 5.224 5.775 2.041 0.6504 -0.5541 -4.2898 4751TIP3 OH270826 10.783 8.549 3.306 0.2614 0.1752 0.5379 4751TIP3 H170827 10.688 8.561 3.299 -0.0441 -2.1154 0.1801 4751TIP3 H270828 10.799 8.536 3.400 0.0704 -0.5536 0.4692 4752TIP3 OH270829 1.117 1.786 1.677 -0.1605 -0.0353 -0.0371 4752TIP3 H170830 1.079 1.831 1.601 1.7960 0.9943 -0.4537 4752TIP3 H270831 1.206 1.820 1.683 0.6112 -2.1196 1.1148 4753TIP3 OH270832 8.715 0.154 4.318 -0.3218 0.8898 0.4559 4753TIP3 H170833 8.774 0.088 4.281 -0.8835 -0.2044 1.4540 4753TIP3 H270834 8.715 0.137 4.412 -2.0503 0.9923 0.5074 4754TIP3 OH270835 1.071 9.749 2.090 -0.4266 0.6943 -0.6988 4754TIP3 H170836 1.019 9.686 2.041 0.7650 -1.6301 0.8606 4754TIP3 H270837 1.099 9.702 2.168 0.0056 3.3945 0.9000 4755TIP3 OH270838 10.590 5.772 1.822 -0.5416 0.6471 -0.6948 4755TIP3 H170839 10.681 5.751 1.844 -0.9583 -0.2022 0.3111 4755TIP3 H270840 10.563 5.833 1.890 -0.6763 1.0323 -1.0908 4756TIP3 OH270841 11.095 8.853 8.851 -0.1134 0.3896 0.5976 4756TIP3 H170842 11.175 8.801 8.862 0.2335 0.6098 -0.7165 4756TIP3 H270843 11.058 8.859 8.939 2.2734 1.8262 1.5969 4757TIP3 OH270844 4.810 10.946 2.741 -0.4252 -0.3191 -0.1974 4757TIP3 H170845 4.857 10.904 2.668 0.2115 1.4568 -0.8556 4757TIP3 H270846 4.878 10.993 2.789 -1.1630 0.2109 0.3429 4758TIP3 OH270847 11.505 11.493 9.872 -0.0054 -0.1911 -0.7588 4758TIP3 H170848 11.477 11.474 9.962 -0.1439 -1.2562 -1.0169 4758TIP3 H270849 11.445 11.562 9.843 -0.0233 0.0936 -0.0779 4759TIP3 OH270850 9.429 10.890 3.457 0.4428 0.0973 -0.0877 4759TIP3 H170851 9.501 10.925 3.509 0.0956 0.2034 0.3259 4759TIP3 H270852 9.360 10.956 3.463 1.4611 1.6303 -3.2060 4760TIP3 OH270853 8.693 11.016 10.673 -0.2547 -0.2585 0.1300 4760TIP3 H170854 8.770 10.959 10.677 -0.7018 -0.8280 1.0324 4760TIP3 H270855 8.704 11.076 10.746 -0.6913 -0.3859 0.3042 4761TIP3 OH270856 10.283 1.000 10.646 -0.5229 -0.2260 -0.6505 4761TIP3 H170857 10.239 1.036 10.723 -0.5980 1.8487 -1.5845 4761TIP3 H270858 10.373 0.985 10.675 -0.9919 -1.2656 0.3386 4762TIP3 OH270859 6.597 4.524 4.199 -0.2850 0.8826 0.6229 4762TIP3 H170860 6.654 4.543 4.124 -2.0696 0.7426 -0.8343 4762TIP3 H270861 6.574 4.610 4.234 1.4685 0.9253 1.7917 4763TIP3 OH270862 10.986 9.639 11.876 -0.2604 0.1216 -0.3295 4763TIP3 H170863 10.965 9.659 11.785 0.1496 1.0547 -0.2306 4763TIP3 H270864 11.027 9.553 11.873 -1.1972 -0.3089 -0.8982 4764TIP3 OH270865 2.496 0.894 11.802 0.8413 0.3035 -0.1194 4764TIP3 H170866 2.424 0.902 11.865 -0.3596 0.6873 -1.4966 4764TIP3 H270867 2.551 0.971 11.820 -0.3302 1.2684 -0.5524 4765TIP3 OH270868 4.609 4.249 9.138 -0.3851 0.1355 -0.4904 4765TIP3 H170869 4.671 4.287 9.076 -0.0156 2.5244 1.1736 4765TIP3 H270870 4.629 4.292 9.221 -0.7903 -2.9612 1.3804 4766TIP3 OH270871 1.029 1.403 8.278 -0.6945 0.2558 -0.3892 4766TIP3 H170872 1.059 1.418 8.189 1.1886 0.8912 0.3103 4766TIP3 H270873 1.106 1.372 8.325 -0.6139 3.3288 1.8438 4767TIP3 OH270874 8.125 3.708 13.178 0.2191 -1.1458 0.9683 4767TIP3 H170875 8.145 3.690 13.086 1.8368 -1.0394 1.2804 4767TIP3 H270876 8.158 3.632 13.226 1.3877 -0.2390 1.6647 4768TIP3 OH270877 8.690 9.993 8.611 0.1613 -0.0015 0.4212 4768TIP3 H170878 8.718 9.943 8.534 0.2989 0.1481 0.3729 4768TIP3 H270879 8.618 10.047 8.580 0.5237 0.4068 0.2769 4769TIP3 OH270880 8.277 9.199 2.683 -0.2722 -0.6002 -0.1698 4769TIP3 H170881 8.236 9.270 2.733 0.2982 -0.6209 0.3534 4769TIP3 H270882 8.217 9.125 2.691 -0.1715 -0.6142 0.5417 4770TIP3 OH270883 9.878 3.280 1.221 0.6104 0.2000 -0.3044 4770TIP3 H170884 9.811 3.252 1.159 1.7772 -0.9743 -1.0986 4770TIP3 H270885 9.893 3.373 1.200 0.8553 -0.1313 -1.6931 4771TIP3 OH270886 9.183 3.132 9.580 -0.0720 -0.2506 -0.5602 4771TIP3 H170887 9.276 3.153 9.589 -0.3379 0.5100 0.6523 4771TIP3 H270888 9.180 3.068 9.509 1.3430 -0.0803 -0.8094 4772TIP3 OH270889 2.556 8.604 12.520 0.2560 0.0974 -0.6288 4772TIP3 H170890 2.551 8.569 12.609 0.2991 -0.6328 -0.9091 4772TIP3 H270891 2.473 8.578 12.479 1.5857 -2.6348 -1.8827 4773TIP3 OH270892 9.755 3.563 0.043 0.3341 -0.4588 0.5963 4773TIP3 H170893 9.817 3.492 0.031 1.5701 0.4767 1.1891 4773TIP3 H270894 9.736 3.563 0.137 -1.8911 -1.7603 0.2329 4774TIP3 OH270895 9.849 2.584 10.160 -0.3217 -0.2023 1.0283 4774TIP3 H170896 9.941 2.605 10.145 -0.2562 -0.3537 1.2080 4774TIP3 H270897 9.821 2.540 10.080 -0.5009 0.6868 0.5882 4775TIP3 OH270898 0.835 1.984 10.606 -0.0654 -0.2496 0.0914 4775TIP3 H170899 0.901 2.050 10.626 2.6996 -3.0219 1.0152 4775TIP3 H270900 0.885 1.903 10.594 -3.0515 -1.9415 -2.6231 4776TIP3 OH270901 3.660 7.915 4.386 -0.4912 -0.0200 0.6408 4776TIP3 H170902 3.604 7.890 4.312 0.5436 1.0510 -0.5424 4776TIP3 H270903 3.600 7.952 4.450 -1.3536 -0.5069 0.1275 4777TIP3 OH270904 1.466 6.090 9.125 0.1916 -0.0597 0.0632 4777TIP3 H170905 1.482 6.157 9.191 0.3151 1.8576 -1.7936 4777TIP3 H270906 1.378 6.058 9.144 0.3226 0.2583 1.2938 4778TIP3 OH270907 7.275 0.173 2.348 0.1998 -0.2839 -0.5011 4778TIP3 H170908 7.186 0.161 2.314 0.1762 2.0938 -1.4743 4778TIP3 H270909 7.262 0.198 2.439 -0.0350 -1.3552 -0.2317 4779TIP3 OH270910 0.234 3.423 9.452 0.1204 0.0333 0.6468 4779TIP3 H170911 0.296 3.436 9.524 1.0739 -0.5264 -0.0478 4779TIP3 H270912 0.284 3.445 9.373 -0.6863 -0.0598 0.1034 4780TIP3 OH270913 1.890 0.743 1.869 -0.1863 -0.3391 -0.2656 4780TIP3 H170914 1.885 0.810 1.801 -1.1830 -0.1820 -0.0482 4780TIP3 H270915 1.854 0.664 1.828 -3.6327 0.4594 0.8953 4781TIP3 OH270916 11.466 7.887 11.732 0.3623 -0.4153 -0.3661 4781TIP3 H170917 11.393 7.861 11.675 0.2372 0.4568 -0.6346 4781TIP3 H270918 11.484 7.977 11.705 0.6432 -0.1681 0.6388 4782TIP3 OH270919 9.626 8.805 3.290 0.4313 0.2086 0.4463 4782TIP3 H170920 9.589 8.824 3.204 0.4000 -0.0131 0.4104 4782TIP3 H270921 9.718 8.786 3.273 0.4721 0.3672 0.4877 4783TIP3 OH270922 9.975 5.880 0.656 -0.7436 -0.4724 -0.0745 4783TIP3 H170923 9.906 5.873 0.590 -1.2881 0.7814 0.3407 4783TIP3 H270924 10.029 5.953 0.625 -1.6530 0.8814 1.4363 4784TIP3 OH270925 0.719 0.681 10.034 -0.3941 -0.2236 0.3108 4784TIP3 H170926 0.633 0.717 10.058 -1.0668 -1.4030 -0.2307 4784TIP3 H270927 0.749 0.636 10.112 -0.8470 -0.8649 0.1184 4785TIP3 OH270928 5.120 9.830 1.492 0.2023 -0.7037 0.2408 4785TIP3 H170929 5.103 9.753 1.439 0.9557 -1.8848 1.6385 4785TIP3 H270930 5.215 9.844 1.486 0.1594 -0.2620 0.4902 4786TIP3 OH270931 1.077 4.928 0.863 0.2222 0.4788 -0.5834 4786TIP3 H170932 0.996 4.937 0.913 -0.2652 -0.4549 -1.1673 4786TIP3 H270933 1.076 5.002 0.802 -0.4013 0.2707 -0.8449 4787TIP3 OH270934 11.003 6.119 11.752 0.3924 0.1225 0.6686 4787TIP3 H170935 11.086 6.092 11.791 -0.6643 -1.6930 1.7887 4787TIP3 H270936 10.970 6.041 11.709 -1.1036 0.5891 0.9029 4788TIP3 OH270937 3.010 10.754 1.549 -0.0165 0.0650 0.2442 4788TIP3 H170938 2.975 10.720 1.631 -1.3166 2.3399 0.7077 4788TIP3 H270939 2.935 10.753 1.489 0.1840 1.1209 -0.0313 4789TIP3 OH270940 5.501 5.724 4.128 0.5149 0.2418 0.6570 4789TIP3 H170941 5.499 5.629 4.113 0.6159 -0.0083 2.0774 4789TIP3 H270942 5.526 5.761 4.043 -0.4013 -0.9323 -0.1682 4790TIP3 OH270943 7.879 3.137 2.984 0.1025 0.1676 -0.2501 4790TIP3 H170944 7.904 3.077 3.054 0.1169 1.5936 1.0167 4790TIP3 H270945 7.958 3.148 2.932 0.9484 1.2993 1.2091 4791TIP3 OH270946 5.109 0.558 1.633 0.3203 0.4406 -0.4078 4791TIP3 H170947 5.113 0.549 1.728 1.1593 0.7253 -0.4043 4791TIP3 H270948 5.076 0.647 1.619 2.3291 1.2656 -0.3340 4792TIP3 OH270949 4.256 10.280 12.328 -0.4657 -0.0676 -0.4415 4792TIP3 H170950 4.177 10.334 12.332 -0.8194 -0.5440 -0.9337 4792TIP3 H270951 4.320 10.335 12.283 -0.8459 -0.0800 -1.0012 4793TIP3 OH270952 10.973 11.110 1.370 -0.4884 0.4785 0.2656 4793TIP3 H170953 10.945 11.019 1.377 0.6894 -0.0033 -0.8426 4793TIP3 H270954 10.944 11.138 1.284 1.8871 0.0956 -0.7451 4794TIP3 OH270955 3.641 8.511 4.511 0.0879 -0.1492 -0.3131 4794TIP3 H170956 3.625 8.604 4.525 1.7644 0.2578 -0.9517 4794TIP3 H270957 3.664 8.504 4.419 2.2016 -0.8334 0.2081 4795TIP3 OH270958 3.670 5.246 12.813 -0.1044 -0.2007 0.6168 4795TIP3 H170959 3.597 5.308 12.806 0.5478 0.4704 -0.4590 4795TIP3 H270960 3.733 5.290 12.870 0.3457 0.1303 -0.1225 4796TIP3 OH270961 3.842 0.284 11.539 -0.1968 -0.2185 0.6331 4796TIP3 H170962 3.895 0.340 11.483 0.0127 -1.8574 -0.8972 4796TIP3 H270963 3.757 0.279 11.494 0.0928 -1.8601 0.2273 4797TIP3 OH270964 7.075 6.104 11.352 0.2706 -0.3474 -0.1688 4797TIP3 H170965 7.018 6.176 11.326 0.4182 -0.2438 -0.2068 4797TIP3 H270966 7.086 6.052 11.272 -0.3971 -0.8029 0.0219 4798TIP3 OH270967 10.208 11.235 1.724 -0.3230 -0.4906 -0.6942 4798TIP3 H170968 10.155 11.306 1.759 1.3407 0.1663 0.6309 4798TIP3 H270969 10.147 11.183 1.672 -1.6216 1.7996 -1.5964 4799TIP3 OH270970 6.347 9.813 11.564 -0.2890 -0.2106 0.1828 4799TIP3 H170971 6.413 9.801 11.632 -1.0818 1.4200 1.2920 4799TIP3 H270972 6.294 9.733 11.568 1.3049 -1.3568 -0.4511 4800TIP3 OH270973 5.043 3.972 0.665 0.5366 -0.2963 -0.1314 4800TIP3 H170974 5.073 4.045 0.719 0.4667 0.0429 -0.5469 4800TIP3 H270975 5.103 3.971 0.590 0.3734 -0.5039 -0.2608 4801TIP3 OH270976 1.882 8.627 4.089 -0.0096 0.2687 -0.5919 4801TIP3 H170977 1.820 8.637 4.017 -2.0585 2.4278 1.3077 4801TIP3 H270978 1.912 8.716 4.107 1.7552 -0.4369 0.1967 4802TIP3 OH270979 9.064 6.683 9.250 0.0727 -0.0796 -0.1521 4802TIP3 H170980 9.102 6.664 9.164 1.4066 1.4125 0.0489 4802TIP3 H270981 9.007 6.609 9.269 3.7934 -3.1796 0.0365 4803TIP3 OH270982 5.054 3.543 13.133 -0.1766 -0.5275 0.1759 4803TIP3 H170983 4.995 3.593 13.076 0.6504 -0.7896 -0.9533 4803TIP3 H270984 5.142 3.571 13.106 0.2458 -1.0802 0.9495 4804TIP3 OH270985 0.791 11.610 9.430 0.1381 0.1143 -0.5028 4804TIP3 H170986 0.825 11.697 9.411 -2.7596 1.6855 0.7591 4804TIP3 H270987 0.753 11.580 9.348 0.8645 0.1753 -0.8632 4805TIP3 OH270988 5.218 3.114 9.647 0.2501 0.6267 -0.2971 4805TIP3 H170989 5.180 3.075 9.726 1.0346 0.4662 0.0027 4805TIP3 H270990 5.211 3.208 9.660 0.8485 0.6009 0.1872 4806TIP3 OH270991 4.078 4.417 1.750 -0.6369 0.7262 -0.4316 4806TIP3 H170992 4.022 4.353 1.708 -0.3030 0.8016 -0.9977 4806TIP3 H270993 4.164 4.376 1.755 -0.1778 1.4744 -1.6834 4807TIP3 OH270994 0.350 0.855 11.827 0.0581 -0.3957 -0.1100 4807TIP3 H170995 0.330 0.944 11.856 1.0234 -0.0108 -0.6113 4807TIP3 H270996 0.308 0.848 11.741 0.6782 -0.1335 -0.4415 4808TIP3 OH270997 4.285 9.250 11.269 -0.5600 0.1576 -0.2303 4808TIP3 H170998 4.192 9.238 11.284 -0.1060 -2.6585 1.0439 4808TIP3 H270999 4.324 9.248 11.357 0.8234 -0.6890 -0.8247 4809TIP3 OH271000 11.680 7.540 10.361 0.3525 0.2636 0.0415 4809TIP3 H171001 11.691 7.493 10.444 -1.4336 -0.3260 -0.0277 4809TIP3 H271002 11.705 7.476 10.294 1.2955 0.5773 0.0689 4810TIP3 OH271003 10.987 5.454 2.278 -0.3410 -0.5942 -0.7564 4810TIP3 H171004 11.002 5.377 2.222 -1.5523 -0.1527 -1.7356 4810TIP3 H271005 11.011 5.528 2.223 -1.9983 -0.1223 -0.9065 4811TIP3 OH271006 8.056 2.139 13.044 0.0809 0.6900 1.0753 4811TIP3 H171007 8.067 2.053 13.002 -1.3235 0.8525 0.3340 4811TIP3 H271008 8.135 2.187 13.020 -1.4218 1.4505 -3.1214 4812TIP3 OH271009 6.530 2.437 10.710 0.3166 0.5850 0.3493 4812TIP3 H171010 6.527 2.519 10.759 1.5036 0.1011 1.2882 4812TIP3 H271011 6.605 2.390 10.746 0.8958 -0.0593 -1.5563 4813TIP3 OH271012 1.606 11.330 4.131 -0.3730 0.0661 0.1747 4813TIP3 H171013 1.606 11.369 4.044 2.1704 -0.2030 -0.0297 4813TIP3 H271014 1.653 11.394 4.185 0.7161 -1.0756 0.6352 4814TIP3 OH271015 1.159 1.187 10.214 0.5797 0.4519 0.4455 4814TIP3 H171016 1.189 1.251 10.149 0.6790 -1.1128 -1.1236 4814TIP3 H271017 1.238 1.140 10.239 0.4493 0.6851 1.3317 4815TIP3 OH271018 2.828 6.279 3.065 0.4999 -0.2585 0.3762 4815TIP3 H171019 2.822 6.187 3.091 1.7194 -0.5028 -0.1367 4815TIP3 H271020 2.739 6.303 3.042 -0.1722 -0.7764 2.2665 4816TIP3 OH271021 11.246 3.065 3.505 -0.0647 0.0718 -0.8909 4816TIP3 H171022 11.281 3.093 3.589 -0.6599 0.8375 -0.8848 4816TIP3 H271023 11.180 2.999 3.527 2.9048 -3.2177 -1.0094 4817TIP3 OH271024 8.434 2.963 8.833 0.0115 0.3665 -0.1027 4817TIP3 H171025 8.450 2.887 8.889 0.2130 0.9763 0.6988 4817TIP3 H271026 8.520 3.003 8.822 -0.3746 1.7731 1.4352 4818TIP3 OH271027 3.239 1.489 0.285 0.6377 -0.2195 -0.1571 4818TIP3 H171028 3.269 1.417 0.229 -0.8789 -1.3858 0.4672 4818TIP3 H271029 3.164 1.526 0.239 0.5157 0.0237 0.2347 4819TIP3 OH271030 7.508 0.507 9.136 -0.0342 0.3696 -0.4966 4819TIP3 H171031 7.428 0.558 9.128 -2.3502 -2.4561 2.3173 4819TIP3 H271032 7.482 0.417 9.114 2.5302 -0.5688 -0.1157 4820TIP3 OH271033 9.747 9.992 2.962 0.7628 -0.6189 0.2643 4820TIP3 H171034 9.686 10.000 3.035 0.5214 -0.4801 0.0479 4820TIP3 H271035 9.711 9.920 2.909 0.0956 0.2839 -0.5295 4821TIP3 OH271036 9.327 0.661 11.399 -0.2622 -0.0723 -0.3641 4821TIP3 H171037 9.407 0.634 11.443 -0.0800 1.2953 0.2072 4821TIP3 H271038 9.352 0.673 11.308 0.7158 2.1653 0.1265 4822TIP3 OH271039 1.187 11.282 3.004 -0.1566 0.1030 0.0813 4822TIP3 H171040 1.150 11.261 2.918 0.8032 1.2632 -0.6545 4822TIP3 H271041 1.236 11.203 3.029 0.4080 0.1097 -0.9331 4823TIP3 OH271042 7.009 6.036 11.607 0.7630 0.1424 0.0246 4823TIP3 H171043 7.086 5.988 11.638 0.6866 1.4892 2.5950 4823TIP3 H271044 7.033 6.067 11.520 2.0959 -1.6450 -0.2927 4824TIP3 OH271045 0.701 2.431 0.159 -0.1941 -0.4471 0.1768 4824TIP3 H171046 0.678 2.341 0.184 -1.7864 0.4325 2.1528 4824TIP3 H271047 0.772 2.454 0.219 -1.5143 0.4176 1.4777 4825TIP3 OH271048 0.506 0.674 9.136 0.0475 -0.3148 -0.2728 4825TIP3 H171049 0.414 0.677 9.162 0.0467 0.3542 -0.3220 4825TIP3 H271050 0.512 0.735 9.063 0.8237 0.8553 0.7234 4826TIP3 OH271051 6.764 10.947 10.930 0.1601 0.2946 -0.0725 4826TIP3 H171052 6.787 10.855 10.919 0.5783 0.4667 -0.7106 4826TIP3 H271053 6.695 10.962 10.865 1.3653 0.8701 -1.2693 4827TIP3 OH271054 2.299 5.570 11.275 1.0707 -0.1693 -0.4827 4827TIP3 H171055 2.204 5.578 11.288 1.3953 0.8020 1.5578 4827TIP3 H271056 2.323 5.492 11.325 1.5034 0.2307 -0.0610 4828TIP3 OH271057 11.033 4.389 2.062 -0.2358 -0.1203 0.1280 4828TIP3 H171058 11.081 4.320 2.017 -0.9085 -1.6641 1.6510 4828TIP3 H271059 10.941 4.368 2.045 -0.5340 2.5621 -2.4259 4829TIP3 OH271060 3.018 10.190 12.262 -0.1109 -0.0469 0.3321 4829TIP3 H171061 2.990 10.116 12.207 -0.2621 -0.1166 0.5034 4829TIP3 H271062 3.020 10.155 12.351 -0.3793 0.2105 0.4414 4830TIP3 OH271063 10.452 10.314 8.592 0.2665 0.8657 0.4593 4830TIP3 H171064 10.444 10.312 8.687 0.5110 0.7010 0.4760 4830TIP3 H271065 10.364 10.292 8.560 0.2303 0.7471 0.6434 4831TIP3 OH271066 4.845 9.815 9.621 -0.4546 -0.0641 -0.2436 4831TIP3 H171067 4.923 9.863 9.593 0.1955 -1.6224 -1.2112 4831TIP3 H271068 4.772 9.863 9.582 -0.0643 1.6168 0.9579 4832TIP3 OH271069 11.587 3.222 10.088 0.0772 -0.5505 0.1260 4832TIP3 H171070 11.656 3.219 10.022 1.0432 1.4923 0.9289 4832TIP3 H271071 11.543 3.306 10.072 -1.7118 -1.4401 0.1612 4833TIP3 OH271072 5.269 6.902 2.350 -0.0894 -0.4526 -0.2141 4833TIP3 H171073 5.248 6.948 2.269 0.7020 0.4099 0.0529 4833TIP3 H271074 5.330 6.960 2.395 0.2043 -1.3497 0.5685 4834TIP3 OH271075 8.946 1.542 2.541 0.1785 -0.0848 -0.1420 4834TIP3 H171076 8.986 1.607 2.599 -2.3667 0.9324 0.6569 4834TIP3 H271077 8.896 1.486 2.600 -3.3913 1.6264 -1.2088 4835TIP3 OH271078 8.799 5.625 9.120 -0.0539 0.4411 0.2346 4835TIP3 H171079 8.797 5.571 9.199 0.5573 0.9040 0.5750 4835TIP3 H271080 8.737 5.583 9.061 -0.5329 0.0965 0.9685 4836TIP3 OH271081 0.668 4.095 11.424 0.0216 0.1308 -0.2646 4836TIP3 H171082 0.659 4.189 11.439 0.9151 0.3867 -1.2110 4836TIP3 H271083 0.713 4.063 11.503 -2.5679 0.0085 1.2647 4837TIP3 OH271084 8.762 3.120 1.307 -0.5438 0.2452 -0.1239 4837TIP3 H171085 8.715 3.040 1.283 -1.7006 1.4014 -1.9352 4837TIP3 H271086 8.801 3.150 1.225 1.1864 0.7441 0.8334 4838TIP3 OH271087 8.567 6.707 3.993 0.1705 -0.4074 0.0141 4838TIP3 H171088 8.599 6.657 4.069 -2.1559 -0.1244 1.2662 4838TIP3 H271089 8.600 6.659 3.917 0.6816 -2.0081 1.1913 4839TIP3 OH271090 6.278 10.911 4.566 0.5243 0.4240 0.2158 4839TIP3 H171091 6.370 10.930 4.549 1.0611 -0.2902 2.1226 4839TIP3 H271092 6.252 10.974 4.633 0.0727 -0.4011 0.8282 4840TIP3 OH271093 0.627 0.814 2.218 -0.2387 0.2072 -0.0077 4840TIP3 H171094 0.578 0.818 2.300 -1.5339 -0.2949 -0.7183 4840TIP3 H271095 0.577 0.753 2.163 -0.4654 1.9205 -1.8232 4841TIP3 OH271096 10.129 1.877 3.501 -0.4264 0.5242 -0.3578 4841TIP3 H171097 10.057 1.827 3.464 -0.4234 -0.6295 1.0921 4841TIP3 H271098 10.132 1.958 3.449 -1.8633 -0.0031 -1.3151 4842TIP3 OH271099 7.266 4.127 1.693 -0.2573 0.3222 0.0481 4842TIP3 H171100 7.209 4.153 1.765 0.2091 0.2678 0.4387 4842TIP3 H271101 7.208 4.125 1.616 -0.8975 -0.2960 0.5462 4843TIP3 OH271102 6.473 9.271 13.099 -0.0212 0.4219 -0.4673 4843TIP3 H171103 6.438 9.294 13.185 0.1429 -0.3222 -0.1935 4843TIP3 H271104 6.568 9.266 13.112 0.0957 1.2400 -0.9230 4844TIP3 OH271105 1.468 7.449 9.188 0.2356 1.2217 -0.1328 4844TIP3 H171106 1.559 7.431 9.210 0.0328 0.8141 0.3947 4844TIP3 H271107 1.439 7.512 9.253 -0.3407 0.0769 0.7544 4845TIP3 OH271108 10.487 3.385 10.486 0.4347 0.0975 -0.0574 4845TIP3 H171109 10.455 3.424 10.568 -1.1251 -1.7058 0.2555 4845TIP3 H271110 10.548 3.450 10.452 -0.2587 1.7373 1.6022 4846TIP3 OH271111 6.026 1.001 7.728 -0.1200 0.3794 0.5167 4846TIP3 H171112 5.956 1.028 7.787 0.9365 -1.0613 2.5664 4846TIP3 H271113 6.092 1.069 7.736 1.3370 -1.1775 3.5170 4847TIP3 OH271114 6.849 10.117 1.491 -0.0198 0.0046 -0.2648 4847TIP3 H171115 6.798 10.163 1.558 -0.5287 -1.3294 0.2931 4847TIP3 H271116 6.787 10.101 1.420 0.1213 0.0525 -0.4000 4848TIP3 OH271117 2.064 1.289 1.169 -0.4170 0.0998 0.2508 4848TIP3 H171118 2.108 1.364 1.130 -2.4932 1.5899 0.5810 4848TIP3 H271119 2.008 1.256 1.099 -1.0626 0.1820 0.7211 4849TIP3 OH271120 6.353 10.288 0.949 -0.3745 -0.5952 -0.2815 4849TIP3 H171121 6.300 10.243 1.015 -1.2999 -0.8923 -1.2004 4849TIP3 H271122 6.413 10.221 0.916 1.4929 0.0233 1.6052 4850TIP3 OH271123 8.239 11.641 0.096 0.3603 0.0770 -0.3224 4850TIP3 H171124 8.212 11.563 0.144 0.9129 -0.9853 -1.6680 4850TIP3 H271125 8.330 11.656 0.124 -0.8558 2.5777 2.8291 4851TIP3 OH271126 7.600 1.598 2.195 0.2386 -0.2015 0.1588 4851TIP3 H171127 7.543 1.664 2.155 0.2818 1.3256 2.4058 4851TIP3 H271128 7.554 1.572 2.275 1.7628 -0.4098 1.0072 4852TIP3 OH271129 2.400 10.828 0.056 -0.3058 0.6308 0.5076 4852TIP3 H171130 2.372 10.815 0.147 2.9266 0.4398 1.5880 4852TIP3 H271131 2.418 10.922 0.050 -0.7578 0.6860 -0.0308 4853TIP3 OH271132 1.873 11.705 8.603 0.4611 -0.9909 -0.0447 4853TIP3 H171133 1.893 11.629 8.657 -1.1087 -1.0556 0.4747 4853TIP3 H271134 1.803 11.676 8.544 -0.0477 -0.0088 0.0546 4854TIP3 OH271135 9.997 7.580 1.111 -0.1165 0.9466 -0.1345 4854TIP3 H171136 9.956 7.499 1.142 -0.5814 0.8880 -0.8810 4854TIP3 H271137 9.937 7.614 1.044 1.7573 0.0593 -2.3985 4855TIP3 OH271138 2.821 4.869 9.015 -0.0372 -0.2796 -0.1226 4855TIP3 H171139 2.750 4.811 8.990 -0.0301 -0.5663 0.5099 4855TIP3 H271140 2.868 4.821 9.083 0.6178 0.0060 -0.3649 4856TIP3 OH271141 8.919 6.047 2.572 -0.3763 -0.6999 -0.1181 4856TIP3 H171142 8.909 6.087 2.658 -2.6530 -0.0919 -0.6008 4856TIP3 H271143 9.013 6.047 2.556 -0.0056 0.3288 1.8230 4857TIP3 OH271144 1.166 10.419 0.674 -0.3624 -0.2093 0.1385 4857TIP3 H171145 1.181 10.374 0.757 -0.8280 1.3549 1.1149 4857TIP3 H271146 1.213 10.366 0.609 -0.2981 -1.6759 1.3195 4858TIP3 OH271147 6.601 8.029 2.453 0.2493 0.4393 0.3638 4858TIP3 H171148 6.638 8.050 2.539 -0.3813 -0.1913 0.8004 4858TIP3 H271149 6.508 8.051 2.462 0.6840 3.5490 -1.2040 4859TIP3 OH271150 0.782 10.075 12.585 -0.2809 -0.0877 -0.3844 4859TIP3 H171151 0.785 10.122 12.502 -2.6363 -0.8930 -1.0034 4859TIP3 H271152 0.815 10.138 12.649 3.0256 0.0625 -2.0345 4860TIP3 OH271153 5.468 10.545 11.661 -0.4908 -0.2304 0.5376 4860TIP3 H171154 5.535 10.612 11.649 0.5138 -1.1725 0.7402 4860TIP3 H271155 5.386 10.590 11.641 0.1649 1.0094 0.5110 4861TIP3 OH271156 10.875 1.798 2.109 0.4225 -0.2655 -0.0553 4861TIP3 H171157 10.828 1.835 2.184 2.7677 -0.6268 1.7356 4861TIP3 H271158 10.874 1.868 2.044 -0.4839 0.6105 0.8467 4862TIP3 OH271159 1.458 10.749 3.104 -1.0630 -0.1306 -0.3918 4862TIP3 H171160 1.535 10.694 3.117 -0.6944 0.6570 1.0541 4862TIP3 H271161 1.493 10.837 3.092 -1.7099 0.0900 -0.7294 4863TIP3 OH271162 4.006 6.922 9.546 0.0444 -0.0792 -0.3159 4863TIP3 H171163 3.989 7.016 9.541 2.2457 0.3612 -0.3570 4863TIP3 H271164 4.023 6.905 9.639 -1.0612 -0.5927 -0.1950 4864TIP3 OH271165 3.703 10.218 1.340 -0.1901 0.1096 -0.0399 4864TIP3 H171166 3.643 10.292 1.333 1.4877 1.6688 1.2817 4864TIP3 H271167 3.779 10.243 1.287 -0.4641 -1.6332 -1.3324 4865TIP3 OH271168 10.673 9.810 0.893 -0.4240 0.2250 -0.7029 4865TIP3 H171169 10.600 9.870 0.905 -0.4208 0.5302 -2.0332 4865TIP3 H271170 10.713 9.803 0.980 -1.9458 0.1367 0.0232 4866TIP3 OH271171 8.496 9.787 12.469 0.0506 0.1062 -0.3493 4866TIP3 H171172 8.518 9.741 12.550 -0.3520 2.3238 1.0991 4866TIP3 H271173 8.400 9.791 12.468 0.0300 -0.3688 -1.2269 4867TIP3 OH271174 5.642 4.833 0.719 -0.4094 0.2324 -0.3872 4867TIP3 H171175 5.669 4.784 0.640 0.8679 -2.8554 1.7602 4867TIP3 H271176 5.547 4.843 0.709 -0.3451 -0.4816 -2.0961 4868TIP3 OH271177 0.582 0.215 8.860 0.2255 -0.5650 -0.9408 4868TIP3 H171178 0.589 0.297 8.910 -1.6245 -1.4368 0.9206 4868TIP3 H271179 0.536 0.240 8.780 0.3628 0.3404 -0.7491 4869TIP3 OH271180 8.225 11.157 3.993 0.3027 0.5019 0.3787 4869TIP3 H171181 8.178 11.074 3.995 -0.0997 0.7127 -0.3398 4869TIP3 H271182 8.316 11.133 4.014 -0.2675 0.2391 2.8901 4870TIP3 OH271183 5.325 9.479 2.925 0.4497 -0.8514 0.5710 4870TIP3 H171184 5.417 9.456 2.906 0.3359 -0.4972 -0.4771 4870TIP3 H271185 5.331 9.551 2.987 0.9844 1.1571 -1.6813 4871TIP3 OH271186 3.636 1.911 9.127 0.3872 0.0717 0.1806 4871TIP3 H171187 3.706 1.943 9.070 -1.1433 1.2089 -1.1543 4871TIP3 H271188 3.597 1.838 9.078 0.9401 -0.9201 1.1633 4872TIP3 OH271189 2.671 6.002 2.138 -0.5270 0.1302 0.2900 4872TIP3 H171190 2.762 6.017 2.161 -0.7009 0.0472 1.0498 4872TIP3 H271191 2.648 6.075 2.079 0.0885 0.0246 -0.0794 4873TIP3 OH271192 10.808 2.048 3.832 0.1050 -0.6492 -0.4644 4873TIP3 H171193 10.759 2.004 3.763 0.1603 2.1572 -2.4488 4873TIP3 H271194 10.888 2.077 3.790 -1.0257 3.5127 -0.1179 4874TIP3 OH271195 1.287 10.145 9.691 0.5800 0.3852 0.1164 4874TIP3 H171196 1.214 10.168 9.748 -0.3961 1.8608 -1.5840 4874TIP3 H271197 1.346 10.220 9.695 -0.2472 1.2303 -1.8495 4875TIP3 OH271198 10.387 10.923 10.639 0.1878 -0.2378 -0.2569 4875TIP3 H171199 10.331 10.857 10.680 -0.3674 -0.1474 -0.8558 4875TIP3 H271200 10.402 10.889 10.551 0.6394 0.0010 -0.2711 4876TIP3 OH271201 4.548 2.741 9.417 0.4774 -0.2005 -0.1818 4876TIP3 H171202 4.571 2.697 9.499 -1.1857 2.3221 1.8225 4876TIP3 H271203 4.455 2.720 9.404 0.7028 -0.4982 -1.4049 4877TIP3 OH271204 2.866 1.788 2.949 -0.4472 -0.3620 -0.4933 4877TIP3 H171205 2.816 1.771 2.870 0.1332 -1.4890 -0.6419 4877TIP3 H271206 2.825 1.865 2.988 -1.0269 -0.0738 -1.6423 4878TIP3 OH271207 10.463 1.837 3.881 -0.1138 0.0082 -0.1211 4878TIP3 H171208 10.384 1.876 3.844 -0.4579 -1.1226 -0.6160 4878TIP3 H271209 10.440 1.814 3.971 0.5950 2.3804 0.7388 4879TIP3 OH271210 8.354 1.944 12.156 -0.1692 -0.0451 0.1116 4879TIP3 H171211 8.359 1.945 12.251 -0.5806 -2.0181 0.2014 4879TIP3 H271212 8.436 1.985 12.127 1.1936 -1.7446 1.3421 4880TIP3 OH271213 11.181 1.085 10.578 0.1403 0.0135 0.1835 4880TIP3 H171214 11.227 1.002 10.590 3.1140 1.2564 -1.3801 4880TIP3 H271215 11.163 1.115 10.667 0.7277 -1.4390 0.8221 4881TIP3 OH271216 7.122 2.360 1.185 -0.1483 0.2901 0.2129 4881TIP3 H171217 7.101 2.298 1.116 0.4210 -1.6531 1.7014 4881TIP3 H271218 7.096 2.315 1.266 -1.4010 2.7228 1.2668 4882TIP3 OH271219 8.791 2.079 0.742 0.0152 -0.8747 0.8416 4882TIP3 H171220 8.728 2.019 0.779 0.2825 -1.2264 0.7320 4882TIP3 H271221 8.820 2.037 0.660 -2.0554 0.7923 -0.8589 4883TIP3 OH271222 9.385 4.910 8.694 0.3419 0.4362 -0.1443 4883TIP3 H171223 9.340 4.851 8.633 0.7666 -0.6647 0.5749 4883TIP3 H271224 9.315 4.943 8.751 0.1836 0.1774 -0.1886 4884TIP3 OH271225 5.021 10.738 4.730 -0.1539 -0.4438 0.1481 4884TIP3 H171226 4.928 10.759 4.741 -0.6319 -1.2913 -1.8921 4884TIP3 H271227 5.026 10.643 4.744 0.3588 -0.4436 -0.0043 4885TIP3 OH271228 4.436 2.162 2.091 0.2255 0.0156 0.7611 4885TIP3 H171229 4.405 2.157 2.001 0.8180 -0.7436 0.5975 4885TIP3 H271230 4.369 2.116 2.142 0.4816 -0.5860 0.5580 4886TIP3 OH271231 6.789 6.444 12.882 -0.3430 0.2082 0.7532 4886TIP3 H171232 6.785 6.380 12.812 1.5859 0.2022 0.6049 4886TIP3 H271233 6.717 6.505 12.863 0.8485 0.9193 -1.9690 4887TIP3 OH271234 0.742 9.060 11.826 -0.0395 -0.2779 0.1853 4887TIP3 H171235 0.690 9.140 11.817 -0.6697 -0.7759 -0.8338 4887TIP3 H271236 0.767 9.058 11.918 1.5564 2.0478 -0.0999 4888TIP3 OH271237 1.763 10.017 9.299 -0.0267 -0.0515 0.1125 4888TIP3 H171238 1.674 9.996 9.328 0.8415 -1.8495 1.6964 4888TIP3 H271239 1.816 10.010 9.378 2.4492 -4.8008 -1.5949 4889TIP3 OH271240 4.637 3.862 10.584 -0.5618 -0.1384 -0.1189 4889TIP3 H171241 4.634 3.906 10.669 1.0141 0.9076 -0.5557 4889TIP3 H271242 4.685 3.781 10.601 -1.3711 -0.5567 0.2214 4890TIP3 OH271243 2.561 10.644 4.026 0.1331 0.1170 0.0417 4890TIP3 H171244 2.602 10.721 3.986 -0.7083 0.3489 -0.3946 4890TIP3 H271245 2.471 10.645 3.993 -0.3460 -0.1685 1.2903 4891TIP3 OH271246 5.279 8.227 2.874 -0.1480 0.1345 0.0746 4891TIP3 H171247 5.295 8.216 2.780 -0.8267 1.2425 -0.1856 4891TIP3 H271248 5.261 8.139 2.906 -0.8808 -0.1261 -1.0216 4892TIP3 OH271249 3.286 4.116 10.439 -0.3787 0.0629 0.0977 4892TIP3 H171250 3.271 4.208 10.460 -0.5374 0.0815 -0.0980 4892TIP3 H271251 3.280 4.111 10.344 0.0178 -0.0812 0.0745 4893TIP3 OH271252 2.691 7.745 10.347 0.4342 -1.0296 -0.3621 4893TIP3 H171253 2.724 7.796 10.274 1.8642 -1.1585 0.1723 4893TIP3 H271254 2.681 7.657 10.312 1.7374 -1.2378 -0.2609 4894TIP3 OH271255 4.423 11.008 9.426 0.2583 0.1814 -0.1080 4894TIP3 H171256 4.355 11.046 9.370 2.1921 0.6524 -2.2302 4894TIP3 H271257 4.388 10.922 9.450 -0.1730 -0.5989 -3.1200 4895TIP3 OH271258 11.787 0.948 2.256 -0.3241 0.1084 0.0511 4895TIP3 H171259 11.776 0.882 2.188 1.6628 -0.4539 0.2198 4895TIP3 H271260 11.810 1.028 2.209 1.7736 -0.4529 0.0308 4896TIP3 OH271261 9.620 4.093 12.177 0.1544 0.4223 -0.6629 4896TIP3 H171262 9.631 3.999 12.196 -1.5523 0.0537 -1.3305 4896TIP3 H271263 9.679 4.109 12.104 1.0010 0.0549 -0.0841 4897TIP3 OH271264 2.271 5.604 12.708 -0.5341 -0.0367 0.1897 4897TIP3 H171265 2.181 5.574 12.725 -1.4992 2.7878 0.5962 4897TIP3 H271266 2.305 5.541 12.644 -2.1715 -2.1596 1.2434 4898TIP3 OH271267 0.817 10.961 1.504 -0.7428 -0.9163 0.0327 4898TIP3 H171268 0.904 10.960 1.544 -0.0302 -1.8797 -1.4561 4898TIP3 H271269 0.781 11.046 1.527 0.7369 -0.3568 0.3787 4899TIP3 OH271270 5.950 7.881 10.622 -0.2333 -0.5696 0.0654 4899TIP3 H171271 5.940 7.866 10.716 -0.4732 2.0865 0.5497 4899TIP3 H271272 6.044 7.876 10.606 -0.1338 -0.4359 0.5912 4900TIP3 OH271273 7.553 8.692 12.108 0.8346 -0.0599 -0.6774 4900TIP3 H171274 7.578 8.784 12.099 1.0078 0.0534 0.7308 4900TIP3 H271275 7.613 8.645 12.050 1.5991 0.6027 -0.4471 4901TIP3 OH271276 3.019 5.435 1.971 -0.2609 0.5846 0.3692 4901TIP3 H171277 3.107 5.397 1.965 -0.2363 0.2725 2.1911 4901TIP3 H271278 2.964 5.375 1.921 0.3672 0.1799 0.1459 4902TIP3 OH271279 8.479 6.340 11.904 0.3673 -0.1417 0.5608 4902TIP3 H171280 8.539 6.350 11.978 0.5964 -0.6307 0.4431 4902TIP3 H271281 8.393 6.331 11.944 0.3069 0.9287 0.7233 4903TIP3 OH271282 5.902 10.786 10.136 -0.2684 0.0419 -0.1603 4903TIP3 H171283 5.908 10.692 10.119 -0.3408 0.0027 0.0289 4903TIP3 H271284 5.895 10.826 10.049 0.1024 -0.1005 -0.2579 4904TIP3 OH271285 10.385 4.397 12.230 0.3984 -0.4496 0.0425 4904TIP3 H171286 10.325 4.323 12.223 0.1539 -0.5583 2.3219 4904TIP3 H271287 10.328 4.472 12.251 0.9336 -0.4932 1.8991 4905TIP3 OH271288 5.207 7.074 0.235 -0.7591 -0.1841 -0.3588 4905TIP3 H171289 5.146 7.127 0.287 -2.0563 -0.5384 -1.4678 4905TIP3 H271290 5.250 7.018 0.300 1.8723 3.1542 1.1383 4906TIP3 OH271291 10.256 11.451 11.550 0.0331 -0.1602 0.0587 4906TIP3 H171292 10.230 11.423 11.463 0.5721 -0.6727 0.0595 4906TIP3 H271293 10.203 11.397 11.609 1.9876 -2.2218 0.0888 4907TIP3 OH271294 6.344 6.465 10.626 0.1143 -1.1676 -0.1205 4907TIP3 H171295 6.354 6.409 10.550 3.1906 0.7289 -1.3236 4907TIP3 H271296 6.433 6.494 10.646 -1.0503 1.6730 1.5989 4908TIP3 OH271297 0.763 8.597 0.909 -0.0757 -0.4315 -0.0279 4908TIP3 H171298 0.672 8.573 0.895 0.4068 -2.9321 0.5917 4908TIP3 H271299 0.787 8.646 0.831 -1.8605 0.0872 -0.3000 4909TIP3 OH271300 1.536 8.742 3.175 0.1440 0.3021 -0.2879 4909TIP3 H171301 1.501 8.653 3.185 1.7885 -0.3607 0.0842 4909TIP3 H271302 1.564 8.767 3.263 3.6859 -0.6635 -0.9409 4910TIP3 OH271303 2.004 4.852 1.395 -0.0666 0.3273 -0.1567 4910TIP3 H171304 1.979 4.794 1.467 -0.7350 -0.6070 -1.1084 4910TIP3 H271305 1.942 4.925 1.400 -0.1402 0.2433 0.1744 4911TIP3 OH271306 6.812 0.976 2.774 0.3054 0.4559 0.1308 4911TIP3 H171307 6.774 1.063 2.781 4.0342 2.4738 -1.7681 4911TIP3 H271308 6.853 0.960 2.859 1.2516 1.4480 -0.1305 4912TIP3 OH271309 6.241 4.362 11.908 0.0667 0.1653 -0.1343 4912TIP3 H171310 6.249 4.298 11.837 1.2503 0.1622 -0.0219 4912TIP3 H271311 6.234 4.310 11.987 -0.2568 0.1773 -0.1518 4913TIP3 OH271312 3.753 10.221 3.856 0.3784 0.2445 -0.2968 4913TIP3 H171313 3.781 10.291 3.797 0.1082 0.9311 0.3692 4913TIP3 H271314 3.768 10.140 3.807 -0.9008 0.8418 -1.7378 4914TIP3 OH271315 2.897 4.947 2.757 -0.5811 -0.2599 -0.1761 4914TIP3 H171316 2.899 4.875 2.820 1.8058 0.2371 0.4313 4914TIP3 H271317 2.817 4.995 2.778 -0.1285 -0.4030 2.1876 4915TIP3 OH271318 7.933 1.862 11.565 -0.3441 0.3825 0.3869 4915TIP3 H171319 7.901 1.790 11.619 -1.1449 -1.3283 -2.1689 4915TIP3 H271320 7.936 1.826 11.476 2.2563 2.5657 -0.5709 4916TIP3 OH271321 0.859 10.747 3.675 0.3614 -0.4737 0.0508 4916TIP3 H171322 0.917 10.761 3.600 -0.0639 -3.9507 -1.1359 4916TIP3 H271323 0.909 10.692 3.735 0.2792 1.3172 1.8718 4917TIP3 OH271324 2.905 5.868 1.596 -0.0437 -0.8291 -0.0481 4917TIP3 H171325 2.973 5.933 1.577 -0.5963 0.2352 1.3400 4917TIP3 H271326 2.952 5.792 1.630 0.4573 0.2257 1.7548 4918TIP3 OH271327 2.365 7.992 3.835 0.1890 -0.4632 -0.1066 4918TIP3 H171328 2.294 8.018 3.776 -0.0879 0.8556 0.7591 4918TIP3 H271329 2.441 8.040 3.804 0.2812 -0.5322 0.0138 4919TIP3 OH271330 5.093 3.162 11.179 0.5779 0.3839 -0.3585 4919TIP3 H171331 5.081 3.257 11.170 0.2840 0.3252 -0.5949 4919TIP3 H271332 5.066 3.143 11.269 1.2019 0.6098 -0.1131 4920TIP3 OH271333 8.685 10.282 11.495 0.0074 0.2811 0.3801 4920TIP3 H171334 8.604 10.231 11.500 -0.4465 0.9919 0.3979 4920TIP3 H271335 8.670 10.357 11.552 -0.1927 1.5929 -1.2853 4921TIP3 OH271336 9.942 5.133 1.149 -0.1203 -0.2072 0.5920 4921TIP3 H171337 9.963 5.046 1.184 1.0435 -0.1323 0.1271 4921TIP3 H271338 9.945 5.122 1.054 2.9413 0.9149 0.4323 4922TIP3 OH271339 7.081 9.392 10.817 -0.3963 0.5374 0.1722 4922TIP3 H171340 7.167 9.428 10.793 -0.0724 -0.7754 -0.7078 4922TIP3 H271341 7.101 9.310 10.863 -1.1827 -0.2425 -0.8291 4923TIP3 OH271342 11.555 7.526 9.106 0.3254 -0.4091 0.0351 4923TIP3 H171343 11.565 7.454 9.169 -1.0373 -0.4667 0.2065 4923TIP3 H271344 11.595 7.601 9.150 1.9904 -1.0850 -0.2505 4924TIP3 OH271345 7.484 4.184 12.983 -0.4006 0.3909 -0.4993 4924TIP3 H171346 7.570 4.147 13.001 -0.6580 -0.8847 -1.7330 4924TIP3 H271347 7.477 4.259 13.042 1.1802 -0.0210 0.2533 4925TIP3 OH271348 10.512 5.882 1.059 0.0582 0.0442 -0.3869 4925TIP3 H171349 10.526 5.973 1.085 0.8684 0.0801 -0.8946 4925TIP3 H271350 10.424 5.880 1.023 1.0408 1.3386 -3.1398 4926TIP3 OH271351 7.529 10.420 0.724 0.0004 -0.0001 0.1157 4926TIP3 H171352 7.553 10.492 0.783 -2.3980 0.2213 0.9176 4926TIP3 H271353 7.452 10.452 0.677 0.0667 -1.3250 -0.9659 4927TIP3 OH271354 2.100 4.652 10.456 -0.1268 0.1583 -0.4057 4927TIP3 H171355 2.159 4.658 10.531 -0.6029 -2.5583 0.2975 4927TIP3 H271356 2.014 4.637 10.494 -0.5398 -0.3070 -1.4818 4928TIP3 OH271357 2.779 0.853 11.901 0.8318 0.5754 -0.4170 4928TIP3 H171358 2.775 0.937 11.855 -0.9329 1.0960 0.6021 4928TIP3 H271359 2.727 0.793 11.848 -0.3155 0.9014 0.3066 4929TIP3 OH271360 7.105 6.355 10.913 -0.7471 -0.1483 -0.8539 4929TIP3 H171361 7.111 6.351 11.009 1.0482 -2.7438 -0.9680 4929TIP3 H271362 7.181 6.407 10.887 -0.6716 -0.2847 -0.9045 4930TIP3 OH271363 4.480 8.136 4.681 -0.2773 -0.0354 0.1573 4930TIP3 H171364 4.495 8.069 4.747 -0.3352 -0.9960 -0.7818 4930TIP3 H271365 4.558 8.191 4.684 -1.0629 1.0711 2.2971 4931TIP3 OH271366 6.369 2.106 5.059 0.0264 0.1107 0.7264 4931TIP3 H171367 6.280 2.077 5.040 0.4505 -1.6228 1.1291 4931TIP3 H271368 6.358 2.185 5.112 -1.2390 0.4978 -0.0769 4932TIP3 OH271369 7.772 6.847 0.689 0.0017 -0.6810 0.3386 4932TIP3 H171370 7.812 6.762 0.709 0.6325 -0.5405 -0.2822 4932TIP3 H271371 7.832 6.888 0.627 -0.7775 -0.1732 -0.0964 4933TIP3 OH271372 7.655 11.777 1.744 -0.3632 -0.2532 -0.0557 4933TIP3 H171373 7.612 11.789 1.829 -0.1081 0.7046 -0.0432 4933TIP3 H271374 7.589 11.734 1.690 -1.9562 2.4794 -0.4730 4934TIP3 OH271375 5.145 10.382 12.639 0.6796 -0.4757 -0.2604 4934TIP3 H171376 5.064 10.348 12.676 0.0497 -0.1162 -1.2567 4934TIP3 H271377 5.212 10.364 12.705 -0.0350 -1.6373 0.1714 4935TIP3 OH271378 2.162 10.474 11.112 0.0724 -0.4296 -0.2418 4935TIP3 H171379 2.168 10.449 11.204 -0.4554 1.0464 0.2304 4935TIP3 H271380 2.253 10.480 11.082 0.2447 -0.8835 0.1828 4936TIP3 OH271381 7.159 1.476 10.967 -0.0409 -0.1632 0.4841 4936TIP3 H171382 7.074 1.510 10.995 0.0901 -0.2803 1.0513 4936TIP3 H271383 7.146 1.381 10.963 -0.6611 -0.0282 -1.9722 4937TIP3 OH271384 -0.035 10.926 4.583 -0.2745 0.1182 -0.4774 4937TIP3 H171385 -0.004 11.002 4.536 -0.2424 0.0577 -0.5543 4937TIP3 H271386 0.044 10.874 4.601 -0.3172 0.0174 -0.5781 4938TIP3 OH271387 2.488 4.089 10.063 0.1826 -0.3529 -0.1262 4938TIP3 H171388 2.560 4.076 10.124 0.1352 1.4619 0.3940 4938TIP3 H271389 2.513 4.039 9.985 1.0063 -1.4006 0.7797 4939TIP3 OH271390 3.870 11.715 12.650 -0.3798 -0.3083 0.0358 4939TIP3 H171391 3.824 11.703 12.733 -2.9252 -1.0747 -1.3922 4939TIP3 H271392 3.847 11.803 12.622 -0.2323 -0.3618 -0.2581 4940TIP3 OH271393 6.695 3.383 2.271 0.7249 -0.2418 -0.4294 4940TIP3 H171394 6.604 3.357 2.256 0.5463 0.2124 -0.1614 4940TIP3 H271395 6.694 3.479 2.262 0.9808 -0.1392 0.5476 4941TIP3 OH271396 2.372 7.239 0.995 0.2312 -0.4137 0.3428 4941TIP3 H171397 2.368 7.162 0.940 0.9381 0.0600 -0.4055 4941TIP3 H271398 2.466 7.257 1.004 0.0791 0.4601 0.3358 4942TIP3 OH271399 7.486 6.289 10.547 -0.7280 -0.6030 -0.1344 4942TIP3 H171400 7.395 6.292 10.576 -0.7857 0.8393 -0.3906 4942TIP3 H271401 7.483 6.312 10.454 -0.1794 -1.5016 -0.3932 4943TIP3 OH271402 7.874 1.346 0.951 0.4825 0.1024 -0.1220 4943TIP3 H171403 7.870 1.278 0.884 -1.7428 -0.6713 0.7106 4943TIP3 H271404 7.810 1.411 0.924 -0.5676 -0.2996 1.2655 4944TIP3 OH271405 1.826 3.980 4.312 0.1636 -0.0703 0.4686 4944TIP3 H171406 1.808 3.894 4.276 -1.3362 0.3413 0.1487 4944TIP3 H271407 1.908 3.970 4.360 0.2087 -1.5654 0.1136 4945TIP3 OH271408 7.936 6.346 2.144 0.1175 0.9259 0.0899 4945TIP3 H171409 7.910 6.281 2.209 -0.4327 1.9511 0.9399 4945TIP3 H271410 7.855 6.369 2.099 0.5451 0.0246 -1.1592 4946TIP3 OH271411 11.202 8.226 12.305 0.0860 0.9635 -0.3229 4946TIP3 H171412 11.106 8.227 12.301 -0.0449 -0.0889 1.6454 4946TIP3 H271413 11.229 8.244 12.215 -1.9837 -1.8113 -1.6321 4947TIP3 OH271414 11.774 11.451 2.759 1.0206 -0.2979 0.4500 4947TIP3 H171415 11.818 11.521 2.808 -1.2451 1.1070 0.6584 4947TIP3 H271416 11.744 11.390 2.827 2.2456 -1.0732 0.3334 4948TIP3 OH271417 2.749 9.354 10.081 0.4242 0.4784 -0.4912 4948TIP3 H171418 2.841 9.328 10.088 0.6552 1.5869 1.1873 4948TIP3 H271419 2.701 9.276 10.109 1.0345 0.9611 2.2775 4949TIP3 OH271420 9.879 3.330 4.753 -0.2935 -0.3660 0.6322 4949TIP3 H171421 9.909 3.416 4.723 -1.4763 -0.8030 -2.0324 4949TIP3 H271422 9.958 3.287 4.786 0.7056 0.9489 0.0521 4950TIP3 OH271423 5.156 2.306 11.489 -0.2608 -0.1574 -1.0376 4950TIP3 H171424 5.071 2.267 11.507 -0.7768 0.4328 -2.0895 4950TIP3 H271425 5.145 2.399 11.512 -0.5570 0.3566 -3.0023 4951TIP3 OH271426 10.284 6.642 8.918 -0.4859 0.1605 -0.3400 4951TIP3 H171427 10.321 6.558 8.944 -1.3787 0.0143 0.5120 4951TIP3 H271428 10.197 6.621 8.885 -0.3725 0.6594 -0.9714 4952TIP3 OH271429 11.429 3.929 3.900 0.1932 -0.2349 -0.0656 4952TIP3 H171430 11.436 3.980 3.981 -1.6458 -1.1083 0.6743 4952TIP3 H271431 11.336 3.909 3.891 0.7376 -2.7939 -0.7556 4953TIP3 OH271432 4.781 9.192 3.112 -0.0160 0.5450 0.4227 4953TIP3 H171433 4.851 9.229 3.058 0.2227 -0.3409 0.1183 4953TIP3 H271434 4.715 9.262 3.116 0.7520 1.2913 0.4873 4954TIP3 OH271435 3.891 4.348 12.249 0.4575 0.4588 -0.3569 4954TIP3 H171436 3.864 4.271 12.199 -0.1624 -0.8010 1.8220 4954TIP3 H271437 3.940 4.313 12.323 1.5750 2.2826 -0.1616 4955TIP3 OH271438 11.753 9.922 12.845 -0.2840 -0.4746 0.3693 4955TIP3 H171439 11.722 9.979 12.775 0.1137 1.8692 1.9986 4955TIP3 H271440 11.838 9.890 12.813 -0.5613 -0.2518 -0.6280 4956TIP3 OH271441 8.906 8.096 11.012 -0.3386 0.5752 0.6357 4956TIP3 H171442 8.932 8.156 11.081 -0.2246 -0.6330 1.6715 4956TIP3 H271443 8.939 8.010 11.040 0.5808 0.2020 -1.3804 4957TIP3 OH271444 1.205 8.274 8.974 -0.5783 0.5886 -0.3755 4957TIP3 H171445 1.182 8.251 8.884 0.4279 0.9824 -0.7516 4957TIP3 H271446 1.135 8.236 9.028 0.0876 -1.8164 -1.1019 4958TIP3 OH271447 0.615 1.486 3.047 0.1751 0.1495 -0.6146 4958TIP3 H171448 0.555 1.448 2.983 -0.5407 -0.8335 0.6060 4958TIP3 H271449 0.684 1.526 2.994 -0.0046 -1.2621 -1.9860 4959TIP3 OH271450 1.472 11.296 3.030 0.1000 -0.6582 -0.1931 4959TIP3 H171451 1.520 11.353 3.090 0.7385 0.5852 -1.8010 4959TIP3 H271452 1.389 11.341 3.016 0.8481 0.2752 -1.9471 4960TIP3 OH271453 6.055 10.949 10.355 0.3620 -0.1971 -0.1622 4960TIP3 H171454 5.999 10.915 10.285 -0.1809 -0.8156 0.5565 4960TIP3 H271455 6.066 11.042 10.334 -3.1526 0.6819 1.0423 4961TIP3 OH271456 2.261 10.729 13.053 0.1262 0.2107 -0.2746 4961TIP3 H171457 2.335 10.741 12.994 0.6158 0.7554 0.4279 4961TIP3 H271458 2.297 10.749 13.140 -1.0992 1.5370 -0.0346 4962TIP3 OH271459 6.295 11.555 2.902 0.3417 0.0118 0.1015 4962TIP3 H171460 6.202 11.537 2.914 -0.4774 1.4124 -2.9912 4962TIP3 H271461 6.326 11.485 2.844 0.5351 0.8424 -0.8471 4963TIP3 OH271462 2.872 5.266 1.815 0.1818 0.3511 -0.2811 4963TIP3 H171463 2.782 5.296 1.798 -0.5257 -2.0694 -1.1016 4963TIP3 H271464 2.907 5.244 1.729 0.2262 -2.1952 0.3176 4964TIP3 OH271465 0.385 0.145 8.417 -0.7322 0.1417 -0.2089 4964TIP3 H171466 0.411 0.168 8.507 1.9646 4.9964 -1.8283 4964TIP3 H271467 0.292 0.165 8.414 -1.4938 -2.5418 1.9948 4965TIP3 OH271468 1.033 7.253 11.976 -0.1941 -0.0725 0.2316 4965TIP3 H171469 1.033 7.157 11.965 1.7099 -0.0418 -0.3863 4965TIP3 H271470 0.951 7.281 11.935 -1.3099 -1.5100 1.3635 4966TIP3 OH271471 9.451 11.343 13.085 -0.4315 -0.0512 0.4303 4966TIP3 H171472 9.416 11.303 13.165 -1.3829 -1.6782 -0.7380 4966TIP3 H271473 9.376 11.346 13.026 0.6937 -0.8222 -1.1055 4967TIP3 OH271474 1.625 11.291 12.392 -0.8708 0.0754 -0.1801 4967TIP3 H171475 1.713 11.254 12.385 -1.6848 -1.9193 -0.5099 4967TIP3 H271476 1.571 11.235 12.336 -2.3213 1.3727 -0.1290 4968TIP3 OH271477 -0.019 10.563 1.221 -0.2070 0.1217 0.0850 4968TIP3 H171478 0.068 10.549 1.259 -0.5002 -0.0142 0.7263 4968TIP3 H271479 -0.007 10.552 1.127 0.8586 2.0134 -0.0481 4969TIP3 OH271480 4.318 8.299 5.147 0.4636 -0.0394 -0.0090 4969TIP3 H171481 4.258 8.311 5.074 2.2222 2.7046 -1.1876 4969TIP3 H271482 4.393 8.252 5.109 0.1807 -1.1803 0.8004 4970TIP3 OH271483 5.436 0.986 10.008 0.3671 -0.1578 -0.4265 4970TIP3 H171484 5.379 0.927 10.057 0.8591 -0.1723 0.1387 4970TIP3 H271485 5.403 1.073 10.028 0.3832 -0.1797 -0.3038 4971TIP3 OH271486 5.808 3.520 11.757 -0.0120 -0.1707 0.6925 4971TIP3 H171487 5.811 3.424 11.761 1.5600 -0.0878 2.8953 4971TIP3 H271488 5.717 3.541 11.780 -0.1032 -1.0980 1.2426 4972TIP3 OH271489 5.169 6.678 12.915 0.0140 0.1725 -0.0445 4972TIP3 H171490 5.159 6.770 12.941 -0.4128 0.2627 -0.4961 4972TIP3 H271491 5.088 6.659 12.867 -0.1855 -0.6262 0.5904 4973TIP3 OH271492 11.571 1.379 9.407 -0.3487 0.7646 -0.4944 4973TIP3 H171493 11.519 1.302 9.428 0.3116 0.5152 0.2992 4973TIP3 H271494 11.507 1.448 9.391 -0.9878 -0.1725 -2.2734 4974TIP3 OH271495 5.250 4.523 0.736 -0.6844 -0.4722 -0.5898 4974TIP3 H171496 5.314 4.573 0.686 -0.9301 0.9793 0.4817 4974TIP3 H271497 5.242 4.440 0.689 0.4728 0.1041 -1.8644 4975TIP3 OH271498 3.390 8.071 11.325 0.2532 0.4370 -0.5442 4975TIP3 H171499 3.417 8.089 11.235 -1.6073 0.1459 -1.2006 4975TIP3 H271500 3.387 7.976 11.331 -1.7610 0.4290 -0.9115 4976TIP3 OH271501 3.285 7.491 8.548 -0.3444 -0.0580 -0.2405 4976TIP3 H171502 3.345 7.567 8.547 -1.0687 0.5772 1.2392 4976TIP3 H271503 3.203 7.525 8.512 -1.6306 0.8278 3.0824 4977TIP3 OH271504 1.996 1.872 2.602 -0.6701 0.3344 -0.2336 4977TIP3 H171505 2.055 1.796 2.599 -0.9690 0.1270 -0.9944 4977TIP3 H271506 2.038 1.932 2.664 -0.0881 -0.1675 -0.1293 4978TIP3 OH271507 4.003 7.813 3.340 -0.1897 -0.1915 -0.0478 4978TIP3 H171508 3.959 7.892 3.307 -0.3896 -0.2259 0.1400 4978TIP3 H271509 3.936 7.765 3.387 -0.8278 -1.8716 -2.4585 4979TIP3 OH271510 9.840 5.040 3.750 0.2610 -0.2005 -0.1365 4979TIP3 H171511 9.749 5.009 3.743 0.5162 -0.9354 -0.1815 4979TIP3 H271512 9.843 5.084 3.835 -0.1674 -0.0659 -0.1837 4980TIP3 OH271513 7.991 10.806 10.870 -0.6222 0.5653 -0.5137 4980TIP3 H171514 7.993 10.727 10.925 -0.3594 0.1578 -1.1092 4980TIP3 H271515 7.968 10.774 10.783 -1.4028 1.2598 -0.5688 4981TIP3 OH271516 1.064 4.877 2.950 0.0766 0.0183 0.5249 4981TIP3 H171517 1.121 4.859 2.876 0.0257 0.1223 0.4604 4981TIP3 H271518 1.079 4.804 3.010 -1.7901 -1.4712 -0.7060 4982TIP3 OH271519 6.407 0.093 2.778 0.3763 0.0155 -0.1084 4982TIP3 H171520 6.436 0.176 2.740 0.5584 0.0783 0.1651 4982TIP3 H271521 6.462 0.082 2.855 -1.3793 0.9047 1.3336 4983TIP3 OH271522 11.627 0.983 10.930 0.5593 0.7556 0.1352 4983TIP3 H171523 11.623 0.997 11.025 0.2729 -1.5223 0.5051 4983TIP3 H271524 11.536 0.979 10.902 0.5322 -1.8206 0.3620 4984TIP3 OH271525 10.644 2.833 1.175 0.3598 -0.2514 0.1131 4984TIP3 H171526 10.605 2.794 1.097 0.0729 0.8491 -0.3106 4984TIP3 H271527 10.586 2.906 1.198 0.0383 -0.9915 1.8013 4985TIP3 OH271528 0.769 3.089 0.947 0.2211 0.2921 -0.1706 4985TIP3 H171529 0.850 3.045 0.920 -0.5629 -0.5467 -1.2244 4985TIP3 H271530 0.734 3.125 0.866 -1.1889 -0.6020 0.0103 4986TIP3 OH271531 1.790 10.857 0.360 0.1874 -0.4028 -0.0927 4986TIP3 H171532 1.776 10.770 0.397 -2.3155 -0.8103 -1.7437 4986TIP3 H271533 1.762 10.917 0.429 1.6832 -0.8515 0.9598 4987TIP3 OH271534 5.525 2.414 8.318 0.6914 -0.4710 -0.0361 4987TIP3 H171535 5.591 2.391 8.384 1.1872 -0.6466 -0.5890 4987TIP3 H271536 5.567 2.395 8.234 0.7663 1.4982 -0.4919 4988TIP3 OH271537 1.454 9.859 8.655 -0.1759 0.5116 0.2872 4988TIP3 H171538 1.501 9.916 8.716 -2.3071 0.1417 2.4447 4988TIP3 H271539 1.471 9.770 8.688 -0.1094 0.1761 -0.6292 4989TIP3 OH271540 6.346 10.762 10.285 -0.1239 0.0839 -0.2689 4989TIP3 H171541 6.334 10.855 10.303 -0.3053 0.0336 -0.1253 4989TIP3 H271542 6.439 10.745 10.303 0.3165 0.5928 -1.9058 4990TIP3 OH271543 1.691 11.562 11.637 -0.0361 0.5585 -0.0236 4990TIP3 H171544 1.737 11.487 11.674 -1.1582 -1.1920 -1.9795 4990TIP3 H271545 1.740 11.638 11.669 1.2129 -0.9681 1.9411 4991TIP3 OH271546 10.133 9.056 1.019 0.2060 0.0082 0.5286 4991TIP3 H171547 10.137 9.026 1.109 -1.2485 0.5965 0.8079 4991TIP3 H271548 10.225 9.071 0.995 0.6760 -0.9555 1.6058 4992TIP3 OH271549 10.184 7.376 12.610 0.0954 -0.1413 0.2694 4992TIP3 H171550 10.221 7.455 12.571 0.4552 -0.2469 0.3933 4992TIP3 H271551 10.223 7.304 12.560 -0.5027 -0.2354 -0.0777 4993TIP3 OH271552 4.318 0.954 3.861 -0.0032 -0.0214 0.1694 4993TIP3 H171553 4.413 0.959 3.872 -0.2598 0.5220 2.7554 4993TIP3 H271554 4.293 0.871 3.900 -0.5959 -0.2980 -0.7522 4994TIP3 OH271555 11.140 6.914 10.796 -0.1377 -0.0371 0.1509 4994TIP3 H171556 11.123 6.820 10.786 -2.6970 0.4410 -0.9066 4994TIP3 H271557 11.210 6.919 10.861 -0.4111 -2.6407 0.7717 4995TIP3 OH271558 3.844 5.017 10.318 0.4321 0.0040 -0.3571 4995TIP3 H171559 3.916 4.990 10.374 0.3983 -0.0900 -0.3597 4995TIP3 H271560 3.765 5.005 10.371 0.2274 -1.7018 -0.9851 4996TIP3 OH271561 0.285 3.060 9.920 -0.4148 -0.2936 0.1840 4996TIP3 H171562 0.229 3.004 9.975 -0.1522 0.6043 1.4048 4996TIP3 H271563 0.261 3.036 9.830 -0.8945 -1.7690 0.6727 4997TIP3 OH271564 11.202 6.760 12.900 -0.0113 -0.6460 0.4637 4997TIP3 H171565 11.238 6.676 12.927 0.2739 -1.2837 -1.6573 4997TIP3 H271566 11.265 6.793 12.835 -0.4545 0.8972 0.7791 4998TIP3 OH271567 10.553 6.954 1.983 0.1298 0.4124 -0.0232 4998TIP3 H171568 10.598 6.975 2.065 -0.5871 0.7364 0.3011 4998TIP3 H271569 10.468 6.998 1.990 -0.8714 -1.4137 0.0582 4999TIP3 OH271570 10.062 0.430 11.450 0.0153 0.2537 0.2137 4999TIP3 H171571 10.064 0.462 11.540 -0.0238 -0.3350 0.4310 4999TIP3 H271572 10.110 0.347 11.454 -0.8258 -0.2557 -0.1123 5000TIP3 OH271573 11.814 9.258 11.000 0.1742 0.4969 0.0446 5000TIP3 H171574 11.762 9.186 10.966 0.5057 -0.0192 0.5996 5000TIP3 H271575 11.752 9.330 11.011 -0.2402 0.1723 -0.1471 5001TIP3 OH271576 1.392 1.008 10.044 -0.2644 0.1654 0.4519 5001TIP3 H171577 1.403 1.013 10.139 1.6683 -2.2888 0.4452 5001TIP3 H271578 1.349 0.924 10.029 -0.2929 0.3902 -0.8578 5002TIP3 OH271579 3.357 4.401 1.040 -0.3465 -0.3103 -0.1347 5002TIP3 H171580 3.297 4.472 1.063 0.4645 0.1071 0.7184 5002TIP3 H271581 3.432 4.413 1.097 -0.3214 -2.0378 0.2352 5003TIP3 OH271582 0.997 5.286 0.088 0.1681 0.0253 0.2984 5003TIP3 H171583 0.987 5.265 -0.005 -0.2435 0.0962 0.3232 5003TIP3 H271584 0.920 5.339 0.109 1.1512 1.5357 0.2486 5004TIP3 OH271585 7.787 2.108 9.338 -0.0463 0.2455 0.0319 5004TIP3 H171586 7.853 2.045 9.309 1.2805 1.1537 0.9652 5004TIP3 H271587 7.825 2.148 9.416 -1.2678 1.5527 -0.0095 5005TIP3 OH271588 2.828 7.944 0.181 0.1177 0.8126 -0.5307 5005TIP3 H171589 2.756 7.974 0.237 0.0763 -1.7076 0.9422 5005TIP3 H271590 2.900 8.003 0.201 0.0641 0.1058 2.1972 5006TIP3 OH271591 1.539 0.098 2.838 -0.0763 0.2724 0.2590 5006TIP3 H171592 1.609 0.051 2.791 -1.6033 -1.5365 -0.3124 5006TIP3 H271593 1.560 0.085 2.930 0.6539 0.2546 0.1005 5007TIP3 OH271594 0.278 11.164 2.643 -0.5049 -0.4339 0.3121 5007TIP3 H171595 0.227 11.238 2.611 0.5903 0.0604 -0.3699 5007TIP3 H271596 0.320 11.128 2.564 2.1961 0.7564 1.0720 5008TIP3 OH271597 2.272 10.125 10.604 0.3496 -0.1678 -0.8520 5008TIP3 H171598 2.178 10.119 10.588 0.0446 0.1719 0.6614 5008TIP3 H271599 2.280 10.171 10.688 1.8755 0.0615 -1.0840 5009TIP3 OH271600 5.487 6.816 8.850 -0.2089 0.2166 0.4546 5009TIP3 H171601 5.511 6.759 8.924 2.2075 0.7535 0.1841 5009TIP3 H271602 5.511 6.764 8.773 1.6669 1.3793 0.1989 5010TIP3 OH271603 5.295 1.039 2.499 -0.9430 0.0193 -0.0352 5010TIP3 H171604 5.272 0.986 2.575 1.6824 1.5255 1.9482 5010TIP3 H271605 5.349 0.980 2.445 1.9624 0.4460 2.1477 5011TIP3 OH271606 0.187 10.474 10.241 -0.2850 -0.2249 0.1150 5011TIP3 H171607 0.229 10.417 10.305 0.2319 -1.0848 -0.9354 5011TIP3 H271608 0.102 10.496 10.280 0.3227 -0.0848 1.4029 5012TIP3 OH271609 2.103 0.199 4.150 0.1891 -0.5395 -0.0246 5012TIP3 H171610 2.084 0.254 4.226 2.6870 -0.0601 0.3533 5012TIP3 H271611 2.172 0.247 4.103 0.9914 -2.3754 -0.8112 5013TIP3 OH271612 9.698 11.033 0.433 -0.0128 -0.1662 0.3296 5013TIP3 H171613 9.772 11.092 0.447 -0.4911 0.4927 0.1069 5013TIP3 H271614 9.738 10.949 0.411 0.6939 0.8430 -2.7009 5014TIP3 OH271615 3.363 3.009 10.450 0.3079 -0.1963 -0.0840 5014TIP3 H171616 3.355 3.061 10.371 0.5073 -1.5269 -1.0104 5014TIP3 H271617 3.287 2.950 10.448 -0.4649 0.6679 1.4488 5015TIP3 OH271618 8.654 2.104 2.292 0.4326 0.0372 -0.5182 5015TIP3 H171619 8.618 2.022 2.326 -1.0419 0.6732 -0.4690 5015TIP3 H271620 8.577 2.157 2.270 1.3531 1.2403 -0.9639 5016TIP3 OH271621 0.564 3.072 10.781 0.3257 0.3581 0.3068 5016TIP3 H171622 0.589 3.085 10.689 -0.1274 0.2072 0.1558 5016TIP3 H271623 0.570 3.158 10.820 0.2515 0.4768 0.0605 5017TIP3 OH271624 1.194 3.029 0.056 -0.0853 0.4604 -0.0018 5017TIP3 H171625 1.152 3.112 0.078 -0.3201 0.1045 0.9237 5017TIP3 H271626 1.150 2.964 0.111 0.7991 -0.1205 0.0365 5018TIP3 OH271627 7.031 2.003 11.537 0.2911 0.3449 0.3628 5018TIP3 H171628 6.988 2.010 11.452 2.4953 0.7222 -0.8138 5018TIP3 H271629 7.107 2.061 11.530 -0.7076 2.2582 3.4896 5019TIP3 OH271630 9.880 2.144 11.804 0.3815 0.1662 -0.3278 5019TIP3 H171631 9.818 2.177 11.739 0.6642 0.7677 -0.3019 5019TIP3 H271632 9.906 2.058 11.771 1.7883 1.1277 -1.9338 5020TIP3 OH271633 1.994 11.277 3.698 -0.1620 0.0364 -0.1913 5020TIP3 H171634 2.067 11.288 3.760 -0.2691 2.3217 -0.4033 5020TIP3 H271635 2.034 11.290 3.612 -0.5331 -0.3993 -0.4341 5021TIP3 OH271636 1.232 11.378 2.051 -0.0540 -0.1674 -0.3819 5021TIP3 H171637 1.176 11.347 2.123 0.5200 -0.0588 0.1130 5021TIP3 H271638 1.320 11.353 2.077 0.1329 -0.3486 -1.1743 5022TIP3 OH271639 0.982 5.880 12.994 0.1238 -0.2595 0.0815 5022TIP3 H171640 0.918 5.815 13.022 -1.4767 1.0039 -0.4897 5022TIP3 H271641 0.930 5.956 12.969 1.8943 1.1390 0.3899 5023TIP3 OH271642 1.063 3.021 12.012 -0.2360 0.4626 0.0552 5023TIP3 H171643 0.983 2.968 12.009 1.0235 -1.4914 -1.0223 5023TIP3 H271644 1.084 3.038 11.920 1.3585 -0.3618 0.2293 5024TIP3 OH271645 0.358 2.906 1.485 0.2802 0.0348 -0.5753 5024TIP3 H171646 0.422 2.972 1.512 -0.2487 0.9738 -1.5111 5024TIP3 H271647 0.324 2.871 1.567 2.2386 -0.7797 -0.0522 5025TIP3 OH271648 0.524 10.324 9.040 -0.5170 0.0325 0.3915 5025TIP3 H171649 0.611 10.289 9.061 0.4442 1.3651 -1.1422 5025TIP3 H271650 0.469 10.246 9.031 0.4285 -0.8375 1.5932 5026TIP3 OH271651 4.949 2.861 4.792 -0.2369 0.4984 0.0662 5026TIP3 H171652 5.039 2.832 4.808 -1.1592 -2.4537 0.4296 5026TIP3 H271653 4.937 2.935 4.852 2.1767 1.5731 -0.6448 5027TIP3 OH271654 8.788 9.007 1.962 0.4340 0.0648 -0.2737 5027TIP3 H171655 8.729 9.048 1.898 1.7137 0.3496 -1.3156 5027TIP3 H271656 8.845 8.950 1.910 -0.5315 -2.2136 1.0111 5028TIP3 OH271657 8.037 2.398 1.875 0.1473 0.3577 -0.2062 5028TIP3 H171658 8.076 2.378 1.790 -0.4110 0.5538 -0.5088 5028TIP3 H271659 7.994 2.482 1.863 -0.8145 -0.0943 -0.0268 5029TIP3 OH271660 1.039 2.186 11.026 -0.0687 0.4682 -0.4382 5029TIP3 H171661 1.076 2.227 11.103 -0.0222 -0.8400 0.2639 5029TIP3 H271662 1.019 2.096 11.053 -0.2134 0.0243 -1.8886 5030TIP3 OH271663 0.849 5.930 10.700 -0.6791 -0.1314 -0.3990 5030TIP3 H171664 0.841 5.950 10.794 -0.4446 -0.2153 -0.3606 5030TIP3 H271665 0.860 5.835 10.696 -1.5929 -0.2376 -0.5713 5031TIP3 OH271666 6.814 3.193 3.173 0.4200 0.5094 0.2724 5031TIP3 H171667 6.738 3.176 3.118 0.9200 0.0536 -0.2888 5031TIP3 H271668 6.844 3.280 3.146 -0.3671 1.0395 1.0564 5032TIP3 OH271669 6.779 0.084 10.001 0.3082 -0.1457 0.0960 5032TIP3 H171670 6.807 0.150 10.064 1.8839 -0.4087 -0.2793 5032TIP3 H271671 6.735 0.133 9.932 0.3227 0.3583 0.4411 5033TIP3 OH271672 6.053 3.689 2.669 0.0649 -0.0855 -0.2742 5033TIP3 H171673 5.974 3.698 2.722 -0.1908 -0.9705 -0.4729 5033TIP3 H271674 6.065 3.774 2.627 -0.9150 -0.0032 -0.4111 5034TIP3 OH271675 4.021 4.964 9.951 0.0087 0.6033 -0.6213 5034TIP3 H171676 3.990 5.050 9.921 -0.4707 -0.0720 -2.1854 5034TIP3 H271677 4.116 4.972 9.952 -0.0617 1.4742 0.2970 5035TIP3 OH271678 2.327 10.166 3.807 0.5375 -0.3449 -0.0515 5035TIP3 H171679 2.237 10.133 3.814 0.4269 -0.1368 -0.4689 5035TIP3 H271680 2.324 10.253 3.847 -0.1236 0.8962 -2.6144 5036TIP3 OH271681 1.893 0.597 9.383 0.2471 0.5404 0.5101 5036TIP3 H171682 1.802 0.583 9.409 0.1144 0.1992 -0.1066 5036TIP3 H271683 1.897 0.689 9.356 -0.0204 0.4441 0.1352 5037TIP3 OH271684 7.959 8.004 12.880 0.2854 0.6952 0.3361 5037TIP3 H171685 7.904 8.077 12.851 -3.0742 -1.2849 1.2832 5037TIP3 H271686 7.914 7.925 12.851 4.2844 -1.1961 -1.5587 5038TIP3 OH271687 8.326 0.656 4.629 -0.0665 0.6911 0.4406 5038TIP3 H171688 8.330 0.750 4.613 -0.4741 0.6409 0.0013 5038TIP3 H271689 8.242 0.629 4.591 0.3577 0.0387 -0.0662 5039TIP3 OH271690 5.327 8.721 9.025 0.4048 -0.1777 0.0398 5039TIP3 H171691 5.382 8.648 8.998 -1.2194 -0.8865 -1.6224 5039TIP3 H271692 5.382 8.798 9.016 1.4807 -0.9800 -0.4177 5040TIP3 OH271693 6.858 3.775 4.415 0.7526 0.1010 0.4372 5040TIP3 H171694 6.941 3.823 4.410 -0.0820 1.5767 0.1872 5040TIP3 H271695 6.814 3.812 4.492 -0.3181 0.4378 -0.3124 5041TIP3 OH271696 10.154 10.267 9.247 0.1922 -0.0837 0.4388 5041TIP3 H171697 10.175 10.176 9.228 1.1078 0.0947 0.5131 5041TIP3 H271698 10.086 10.263 9.314 0.3028 -0.7119 0.5197 5042TIP3 OH271699 4.657 4.047 12.249 -0.1384 0.6266 -0.3282 5042TIP3 H171700 4.741 4.093 12.250 0.5875 -0.6712 -0.6719 5042TIP3 H271701 4.644 4.018 12.340 0.1691 0.1508 -0.4339 5043TIP3 OH271702 5.900 7.336 11.736 -0.1044 0.0922 -0.7450 5043TIP3 H171703 5.832 7.403 11.735 -0.4194 -0.0839 1.5154 5043TIP3 H271704 5.880 7.284 11.814 1.8451 -0.8066 -0.7818 5044TIP3 OH271705 6.717 0.019 2.872 0.4436 -0.3910 0.1529 5044TIP3 H171706 6.803 0.021 2.913 0.0171 0.3752 1.0316 5044TIP3 H271707 6.709 0.103 2.827 -0.6452 0.4346 1.7985 5045TIP3 OH271708 4.150 0.439 4.848 0.3507 -0.1779 -0.0098 5045TIP3 H171709 4.150 0.525 4.889 -1.7308 -0.2313 0.2362 5045TIP3 H271710 4.162 0.456 4.755 1.9470 0.1937 0.2383 5046TIP3 OH271711 2.469 9.495 10.506 -0.0658 0.6470 -0.1819 5046TIP3 H171712 2.496 9.440 10.579 0.4243 -0.5777 -1.2502 5046TIP3 H271713 2.548 9.509 10.455 -0.9593 -1.3574 -2.2987 5047TIP3 OH271714 11.643 0.092 2.092 0.3621 -0.0628 0.2278 5047TIP3 H171715 11.695 0.172 2.097 0.7363 -0.0969 -2.0051 5047TIP3 H271716 11.707 0.021 2.096 0.2808 -0.1650 -0.1800 5048TIP3 OH271717 9.904 6.625 8.426 0.0507 0.3733 -0.2921 5048TIP3 H171718 9.911 6.543 8.474 -1.6763 0.2160 -0.2121 5048TIP3 H271719 9.934 6.604 8.337 2.5203 0.4748 0.4577 5049TIP3 OH271720 0.862 5.388 2.380 0.7678 0.4721 -0.5659 5049TIP3 H171721 0.815 5.327 2.324 -0.9430 0.0569 1.1888 5049TIP3 H271722 0.927 5.429 2.323 0.0574 -0.9110 -2.4602 5050TIP3 OH271723 4.673 10.069 9.787 0.0386 0.0035 0.0839 5050TIP3 H171724 4.654 10.140 9.725 -2.7638 -1.1645 -0.5394 5050TIP3 H271725 4.669 9.989 9.734 0.0837 -0.8277 1.2990 5051TIP3 OH271726 1.664 9.948 13.082 0.1016 0.5936 0.3036 5051TIP3 H171727 1.654 9.860 13.119 -0.6482 0.0762 -1.0850 5051TIP3 H271728 1.675 10.005 13.159 -0.5600 -0.5548 1.2853 5052TIP3 OH271729 5.842 2.371 5.012 -0.3918 -0.1087 0.2908 5052TIP3 H171730 5.792 2.290 5.018 0.1303 -0.5062 -0.5878 5052TIP3 H271731 5.856 2.397 5.103 0.6348 -1.7749 0.6574 5053TIP3 OH271732 5.079 10.098 1.628 -0.2856 -0.1017 0.2996 5053TIP3 H171733 5.140 10.065 1.562 -0.4584 -0.9102 0.5403 5053TIP3 H271734 5.044 10.020 1.671 0.1133 0.4273 1.6209 5054TIP3 OH271735 2.715 11.316 3.706 0.0957 -0.0994 0.2985 5054TIP3 H171736 2.733 11.410 3.707 0.4858 -0.1594 -0.3022 5054TIP3 H271737 2.798 11.275 3.730 0.3943 -0.3297 -1.0178 5055TIP3 OH271738 0.468 1.581 3.803 0.2857 0.1609 -0.6011 5055TIP3 H171739 0.541 1.520 3.807 0.2426 0.1181 2.6568 5055TIP3 H271740 0.396 1.531 3.765 0.7293 -1.2822 0.3979 5056TIP3 OH271741 7.225 4.055 12.988 0.4154 0.8878 -0.2158 5056TIP3 H171742 7.315 4.087 12.990 0.0523 1.9960 -0.8529 5056TIP3 H271743 7.222 3.995 12.914 0.6901 0.6773 -0.0558 5057TIP3 OH271744 8.413 11.540 9.874 -0.2170 -0.2902 0.0790 5057TIP3 H171745 8.448 11.628 9.891 -0.8278 -0.0967 0.3432 5057TIP3 H271746 8.321 11.546 9.898 -1.1818 -0.0059 -3.2193 5058TIP3 OH271747 7.556 0.273 1.167 0.3377 -0.4635 0.0516 5058TIP3 H171748 7.557 0.223 1.086 0.7384 -0.9908 0.3793 5058TIP3 H271749 7.648 0.292 1.186 0.1692 1.0250 -0.4370 5059TIP3 OH271750 1.303 9.398 0.351 0.3478 0.2107 -0.5363 5059TIP3 H171751 1.215 9.417 0.317 -0.4072 0.2697 1.3302 5059TIP3 H271752 1.339 9.484 0.373 0.9731 0.2032 -1.5029 5060TIP3 OH271753 2.973 4.222 10.175 0.7262 0.2740 -0.0684 5060TIP3 H171754 3.051 4.176 10.206 0.9433 2.2080 2.5265 5060TIP3 H271755 2.914 4.225 10.250 -0.5508 1.5606 -1.0479 5061TIP3 OH271756 9.935 3.014 10.773 -0.2854 -0.5374 0.2747 5061TIP3 H171757 9.934 3.037 10.680 -4.2636 -0.3158 0.1782 5061TIP3 H271758 9.910 2.922 10.775 -1.1039 -0.3181 1.0811 5062TIP3 OH271759 3.667 7.844 9.005 -0.3027 0.4381 0.2763 5062TIP3 H171760 3.638 7.776 8.944 0.1348 0.8594 -0.4198 5062TIP3 H271761 3.638 7.926 8.965 1.4593 0.8478 -0.2599 5063TIP3 OH271762 8.066 11.536 1.546 0.3259 -0.2339 0.3304 5063TIP3 H171763 7.981 11.577 1.533 0.2801 -0.6688 -0.8321 5063TIP3 H271764 8.057 11.489 1.630 -0.0081 1.0793 1.0569 5064TIP3 OH271765 6.238 5.078 1.937 -0.2341 -0.6776 0.7769 5064TIP3 H171766 6.193 5.118 1.863 1.3592 -0.6098 -0.1970 5064TIP3 H271767 6.216 5.136 2.011 0.5144 0.9838 -0.2318 5065TIP3 OH271768 10.302 9.721 1.459 0.6831 0.1984 0.1829 5065TIP3 H171769 10.261 9.653 1.513 1.3934 -0.6983 -0.3570 5065TIP3 H271770 10.360 9.768 1.519 -0.2313 0.6888 0.6843 5066TIP3 OH271771 3.225 3.194 10.924 -0.3421 0.5170 -0.3967 5066TIP3 H171772 3.234 3.284 10.893 0.8801 -0.1019 -2.0160 5066TIP3 H271773 3.279 3.143 10.864 -0.8602 -1.2841 0.5943 5067TIP3 OH271774 11.017 4.622 9.967 -0.0117 0.4577 -0.0304 5067TIP3 H171775 10.974 4.647 10.048 -0.2495 -1.2473 0.4106 5067TIP3 H271776 11.026 4.704 9.918 -0.9374 1.3272 1.1920 5068TIP3 OH271777 2.056 8.895 0.615 -0.0406 -0.3117 0.1733 5068TIP3 H171778 1.973 8.896 0.568 -0.7349 -2.5429 1.2364 5068TIP3 H271779 2.039 8.844 0.693 2.3696 -0.9243 0.3786 5069TIP3 OH271780 2.299 2.548 11.639 0.3213 -0.1832 -0.0185 5069TIP3 H171781 2.354 2.612 11.596 -1.6386 -0.1689 -2.7841 5069TIP3 H271782 2.349 2.466 11.635 0.1857 -0.2219 -2.6350 5070TIP3 OH271783 6.065 7.525 0.593 -0.0540 0.0972 0.0539 5070TIP3 H171784 6.045 7.573 0.512 -1.6502 -1.9639 -0.8621 5070TIP3 H271785 6.102 7.442 0.564 0.0295 -0.3959 1.4870 5071TIP3 OH271786 8.785 11.236 3.952 -0.1730 0.2160 -0.5337 5071TIP3 H171787 8.772 11.309 3.892 -0.0228 0.3157 -0.4474 5071TIP3 H271788 8.826 11.168 3.898 0.6286 0.5663 -0.3838 5072TIP3 OH271789 11.236 8.645 1.445 0.0496 -0.9966 0.1361 5072TIP3 H171790 11.330 8.663 1.437 -0.5969 2.3281 -1.3775 5072TIP3 H271791 11.210 8.617 1.357 -0.9782 1.9230 -0.5801 5073TIP3 OH271792 8.496 7.417 11.355 0.3570 -0.4324 0.7349 5073TIP3 H171793 8.440 7.391 11.428 -1.2899 -1.2846 -0.7429 5073TIP3 H271794 8.441 7.478 11.304 0.7361 -1.2753 -0.7542 5074TIP3 OH271795 6.184 6.211 2.143 0.3108 -0.7283 -0.0297 5074TIP3 H171796 6.182 6.117 2.128 -0.4323 -0.7835 0.3549 5074TIP3 H271797 6.157 6.250 2.060 -0.5627 -0.9096 0.1575 5075TIP3 OH271798 3.868 7.157 10.136 -0.4261 -0.3716 -0.1311 5075TIP3 H171799 3.844 7.212 10.062 -1.6638 -1.5414 -0.6539 5075TIP3 H271800 3.861 7.214 10.212 -2.9106 -0.0599 -0.5056 5076TIP3 OH271801 7.930 3.198 8.976 0.5561 -0.3283 -0.4173 5076TIP3 H171802 7.956 3.201 9.068 0.1366 1.4914 -0.3164 5076TIP3 H271803 8.011 3.178 8.929 0.9836 -0.2754 0.2815 5077TIP3 OH271804 7.753 10.117 12.521 0.1819 -0.2564 0.8034 5077TIP3 H171805 7.674 10.087 12.567 -1.1742 -0.5076 -1.5198 5077TIP3 H271806 7.744 10.081 12.433 2.6974 0.1241 0.3274 5078TIP3 OH271807 6.706 6.503 2.659 0.0499 0.1252 0.1780 5078TIP3 H171808 6.681 6.576 2.601 -1.9291 0.4404 1.3314 5078TIP3 H271809 6.785 6.534 2.703 0.3242 0.7751 -0.7222 5079TIP3 OH271810 4.525 9.970 0.765 0.1514 0.4241 0.3982 5079TIP3 H171811 4.487 9.971 0.677 1.2495 -0.1533 -0.1029 5079TIP3 H271812 4.598 9.907 0.759 -0.0641 -0.0054 1.8508 5080TIP3 OH271813 2.293 7.423 10.737 -0.1416 -0.2844 0.0130 5080TIP3 H171814 2.366 7.476 10.767 0.7388 -1.2614 -0.3307 5080TIP3 H271815 2.249 7.477 10.671 1.7906 -0.6099 -1.6368 5081TIP3 OH271816 1.991 3.955 11.043 0.0871 0.4805 0.0907 5081TIP3 H171817 1.912 3.928 11.090 -1.3215 0.9772 -1.8211 5081TIP3 H271818 1.983 3.912 10.958 1.3627 1.3675 -0.5009 5082TIP3 OH271819 6.783 7.708 2.951 -0.1058 0.1368 0.0563 5082TIP3 H171820 6.777 7.621 2.991 2.0035 -0.4009 -0.6322 5082TIP3 H271821 6.859 7.702 2.893 -0.8286 2.0088 -1.1822 5083TIP3 OH271822 2.917 11.279 11.278 0.0717 0.1127 -0.4845 5083TIP3 H171823 2.935 11.276 11.372 0.4771 -0.1173 -0.5655 5083TIP3 H271824 2.855 11.208 11.262 0.5304 -0.2916 -0.4974 5084TIP3 OH271825 10.683 6.613 1.360 -0.2736 -0.2075 0.5314 5084TIP3 H171826 10.761 6.619 1.415 1.4190 -2.5200 -1.4328 5084TIP3 H271827 10.716 6.625 1.271 -1.7112 -3.3705 -0.5516 5085TIP3 OH271828 8.431 5.074 4.707 -0.1774 -0.1680 -0.3202 5085TIP3 H171829 8.354 5.127 4.689 -0.3279 -0.2202 0.1633 5085TIP3 H271830 8.401 5.010 4.772 0.4520 0.2543 0.3949 5086TIP3 OH271831 0.103 0.007 8.513 -0.3370 0.0771 0.0275 5086TIP3 H171832 0.042 0.079 8.525 0.8234 0.8937 1.1924 5086TIP3 H271833 0.047 -0.068 8.490 -1.6333 1.1086 -0.2856 5087TIP3 OH271834 3.650 8.799 11.917 -0.7754 0.1379 -0.4597 5087TIP3 H171835 3.647 8.890 11.886 0.1516 0.4008 0.1933 5087TIP3 H271836 3.670 8.806 12.010 -2.6496 -0.6747 0.0545 5088TIP3 OH271837 2.412 7.707 3.912 -0.1118 -1.0709 0.5124 5088TIP3 H171838 2.404 7.789 3.863 -0.0257 -0.0205 2.1807 5088TIP3 H271839 2.445 7.734 3.998 1.7730 -3.0717 0.5013 5089TIP3 OH271840 8.049 0.084 3.731 -0.0544 0.3416 -0.5694 5089TIP3 H171841 8.003 0.127 3.659 -0.0388 -0.4683 -1.0758 5089TIP3 H271842 7.981 0.033 3.776 0.1452 -0.0419 -0.6973 5090TIP3 OH271843 0.170 1.279 2.247 0.2786 0.0492 0.0025 5090TIP3 H171844 0.106 1.254 2.180 1.1388 -2.1606 -0.0631 5090TIP3 H271845 0.119 1.327 2.312 -1.1830 -0.5447 -0.6679 5091TIP3 OH271846 11.793 11.436 2.247 -0.0578 0.2178 -0.3182 5091TIP3 H171847 11.749 11.358 2.216 0.9744 0.4544 -2.5609 5091TIP3 H271848 11.875 11.404 2.284 0.6755 0.2575 -1.8588 5092TIP3 OH271849 4.926 7.863 2.570 -0.4618 0.7316 0.6578 5092TIP3 H171850 4.968 7.846 2.486 0.4523 1.1099 1.0208 5092TIP3 H271851 4.865 7.790 2.582 -0.1611 0.3564 -0.0539 5093TIP3 OH271852 11.349 10.683 8.276 0.3788 0.4405 -0.5257 5093TIP3 H171853 11.290 10.706 8.347 1.1480 -2.0864 1.0454 5093TIP3 H271854 11.309 10.608 8.233 0.1407 1.6618 -2.5761 5094TIP3 OH271855 6.704 4.816 4.289 0.1909 -0.1381 0.5304 5094TIP3 H171856 6.780 4.791 4.237 0.1856 -0.4573 0.6747 5094TIP3 H271857 6.722 4.781 4.376 0.0211 0.0573 0.6466 5095TIP3 OH271858 3.224 0.225 8.347 0.2941 0.0713 -0.1481 5095TIP3 H171859 3.171 0.206 8.270 0.7817 -0.7726 -0.2850 5095TIP3 H271860 3.165 0.210 8.421 0.6221 -1.9303 -0.2550 5096TIP3 OH271861 6.956 4.904 10.553 -0.2337 0.0017 -0.1404 5096TIP3 H171862 6.865 4.932 10.546 -0.1015 1.0285 1.5820 5096TIP3 H271863 7.002 4.983 10.582 0.8750 -0.9643 0.8342 5097TIP3 OH271864 7.577 11.571 3.404 -0.1453 0.1676 0.1334 5097TIP3 H171865 7.589 11.485 3.445 -0.4802 0.2605 0.4340 5097TIP3 H271866 7.642 11.627 3.447 -1.1910 0.5209 1.3220 5098TIP3 OH271867 0.820 10.715 0.643 0.4290 0.0289 0.1547 5098TIP3 H171868 0.850 10.653 0.709 1.2763 1.1193 0.8248 5098TIP3 H271869 0.772 10.662 0.580 2.2175 -1.5100 0.0110 5099TIP3 OH271870 3.823 10.057 1.547 0.4044 0.4221 0.2192 5099TIP3 H171871 3.749 10.115 1.528 -0.9141 -1.1003 0.4886 5099TIP3 H271872 3.852 10.025 1.461 -1.0367 -1.0594 0.2443 5100TIP3 OH271873 8.355 3.505 1.753 0.2246 -0.5468 0.0245 5100TIP3 H171874 8.428 3.483 1.694 -0.0895 -0.5924 -0.3526 5100TIP3 H271875 8.281 3.455 1.718 -0.0344 -0.3474 0.2896 5101TIP3 OH271876 3.297 10.250 12.813 -0.4356 -0.5695 -0.0206 5101TIP3 H171877 3.341 10.167 12.800 -0.6925 -0.6596 -0.3090 5101TIP3 H271878 3.316 10.300 12.734 -2.7720 -1.4653 -1.2444 5102TIP3 OH271879 6.544 2.394 4.769 -0.2517 0.3943 -0.3997 5102TIP3 H171880 6.516 2.386 4.861 -0.3739 -2.5815 -0.6049 5102TIP3 H271881 6.622 2.338 4.763 0.5830 1.6395 -1.8467 5103TIP3 OH271882 7.355 11.048 3.452 -0.4886 0.1660 -0.1680 5103TIP3 H171883 7.344 11.015 3.541 0.6201 0.8695 0.2428 5103TIP3 H271884 7.266 11.068 3.423 -0.8609 -0.0922 0.7607 5104TIP3 OH271885 3.708 8.706 12.597 -0.1298 -0.2255 -0.0530 5104TIP3 H171886 3.667 8.736 12.678 0.8429 -0.2543 0.4717 5104TIP3 H271887 3.651 8.738 12.528 -1.1335 -0.4407 0.6461 5105TIP3 OH271888 7.883 7.901 0.372 0.6488 0.4566 0.2401 5105TIP3 H171889 7.964 7.870 0.333 0.2590 -0.4612 0.1491 5105TIP3 H271890 7.840 7.822 0.404 -0.0977 0.9630 0.5042 5106TIP3 OH271891 11.283 6.726 11.610 0.1791 -0.4171 0.2158 5106TIP3 H171892 11.306 6.762 11.696 1.0160 1.8670 -0.9091 5106TIP3 H271893 11.305 6.633 11.617 1.8131 0.0386 1.9362 5107TIP3 OH271894 6.289 2.386 12.028 -0.0316 0.1641 -0.5539 5107TIP3 H171895 6.267 2.477 12.010 -0.0237 0.3276 0.2499 5107TIP3 H271896 6.220 2.356 12.088 1.1808 0.2983 0.9630 5108TIP3 OH271897 0.477 6.365 3.531 0.6895 -0.4200 -0.4805 5108TIP3 H171898 0.530 6.324 3.462 1.4556 -1.1156 0.4856 5108TIP3 H271899 0.541 6.408 3.587 0.2693 -1.3645 0.7721 5109TIP3 OH271900 9.905 0.801 2.630 -0.3768 -0.1670 0.7562 5109TIP3 H171901 9.904 0.737 2.702 -0.9079 0.7504 1.5988 5109TIP3 H271902 9.899 0.886 2.674 -1.9730 0.3772 -0.4261 5110TIP3 OH271903 3.150 9.634 4.472 0.1985 1.0337 -0.1863 5110TIP3 H171904 3.119 9.691 4.401 1.3313 1.3693 -0.4294 5110TIP3 H271905 3.081 9.638 4.538 -2.1945 -1.3115 -2.2940 5111TIP3 OH271906 10.961 6.722 1.511 -0.5618 -0.0939 -0.4444 5111TIP3 H171907 11.038 6.698 1.459 -1.7116 -1.3800 -1.6477 5111TIP3 H271908 10.939 6.810 1.483 0.0544 0.0141 -0.6081 5112TIP3 OH271909 8.895 2.277 10.285 0.0354 -0.0003 0.8757 5112TIP3 H171910 8.931 2.189 10.291 -0.6329 -0.3011 0.6153 5112TIP3 H271911 8.801 2.266 10.303 0.0778 0.7728 1.6445 5113TIP3 OH271912 8.260 0.570 0.675 -0.5250 0.6096 -0.4891 5113TIP3 H171913 8.319 0.645 0.671 0.8249 -0.4075 -0.1725 5113TIP3 H271914 8.287 0.513 0.604 0.2693 -0.8371 0.9131 5114TIP3 OH271915 3.105 8.546 9.376 -0.2865 0.1301 0.2088 5114TIP3 H171916 3.091 8.615 9.311 0.1398 0.2928 0.2896 5114TIP3 H271917 3.030 8.553 9.435 -2.3417 -1.9092 -1.8968 5115TIP3 OH271918 6.211 8.917 4.207 -0.0601 -0.2203 0.2910 5115TIP3 H171919 6.142 8.973 4.244 -2.9424 -2.1093 -1.7368 5115TIP3 H271920 6.270 8.900 4.281 -2.4185 0.5528 2.5215 5116TIP3 OH271921 9.453 4.571 12.636 -0.0275 -0.2591 -0.1669 5116TIP3 H171922 9.541 4.537 12.651 -1.1328 -2.9306 1.0182 5116TIP3 H271923 9.423 4.527 12.557 -1.3705 -2.0036 1.2103 5117TIP3 OH271924 10.558 1.116 9.279 0.6038 0.5212 0.1190 5117TIP3 H171925 10.606 1.185 9.326 -0.5160 1.4087 -0.0046 5117TIP3 H271926 10.492 1.086 9.341 0.5186 0.1719 -0.1401 5118TIP3 OH271927 2.498 2.428 9.146 -0.4717 0.2565 0.4993 5118TIP3 H171928 2.442 2.429 9.223 -1.2049 0.4447 -0.0203 5118TIP3 H271929 2.438 2.407 9.074 0.2077 0.0442 -0.0078 5119TIP3 OH271930 5.003 3.559 1.525 -0.8492 0.3748 -0.3953 5119TIP3 H171931 5.067 3.564 1.454 0.0935 -1.6379 0.2417 5119TIP3 H271932 4.930 3.613 1.496 -1.2959 -1.7466 -3.7512 5120TIP3 OH271933 8.289 11.552 11.292 0.1568 0.3897 0.1400 5120TIP3 H171934 8.205 11.573 11.333 -0.0884 0.2924 -0.2996 5120TIP3 H271935 8.265 11.514 11.207 0.6679 1.1033 -0.3318 5121TIP3 OH271936 4.873 6.965 1.288 0.6654 0.2657 0.1314 5121TIP3 H171937 4.876 6.920 1.203 -1.9148 -0.6862 0.4315 5121TIP3 H271938 4.921 6.908 1.347 1.4034 0.2920 -0.4330 5122TIP3 OH271939 3.080 1.745 1.051 -0.0254 0.2599 0.0887 5122TIP3 H171940 3.127 1.665 1.027 -1.2116 -1.1195 2.0987 5122TIP3 H271941 3.081 1.798 0.971 1.4392 -1.4093 -1.0799 5123TIP3 OH271942 4.846 4.125 10.579 0.6293 -0.4117 0.0676 5123TIP3 H171943 4.896 4.109 10.499 0.9987 -1.6138 0.5231 5123TIP3 H271944 4.775 4.061 10.577 -0.4423 0.7215 -0.1529 5124TIP3 OH271945 0.683 2.091 3.613 0.4161 -0.2731 -0.2809 5124TIP3 H171946 0.617 2.023 3.626 0.8691 -0.9184 -1.2451 5124TIP3 H271947 0.767 2.044 3.621 0.7738 0.5104 0.8222 5125TIP3 OH271948 0.969 6.771 1.509 0.1491 -0.1365 0.0808 5125TIP3 H171949 1.012 6.818 1.438 -1.3290 0.7024 -0.3021 5125TIP3 H271950 0.916 6.704 1.464 -1.1324 0.6764 0.3328 5126TIP3 OH271951 8.483 0.627 10.817 -0.3138 0.0592 0.0930 5126TIP3 H171952 8.562 0.586 10.783 -0.9053 -0.0160 -1.2785 5126TIP3 H271953 8.412 0.589 10.764 -0.9880 2.1290 -0.6211 5127TIP3 OH271954 2.107 3.396 2.501 0.5011 0.0912 0.5233 5127TIP3 H171955 2.158 3.326 2.541 -0.2550 0.4710 2.2371 5127TIP3 H271956 2.016 3.369 2.511 0.2843 0.0410 -1.3164 5128TIP3 OH271957 3.236 11.351 2.680 -0.4704 -0.3609 -0.2441 5128TIP3 H171958 3.244 11.263 2.718 0.7485 -0.6081 -1.0001 5128TIP3 H271959 3.165 11.345 2.617 -1.2330 -0.4544 0.6065 5129TIP3 OH271960 7.506 6.837 9.298 -0.4960 0.6529 -0.2293 5129TIP3 H171961 7.547 6.758 9.334 0.1784 1.2696 0.3915 5129TIP3 H271962 7.572 6.905 9.308 -0.6811 1.0862 -1.7093 5130TIP3 OH271963 5.423 2.921 4.750 0.9361 -0.7060 -0.6012 5130TIP3 H171964 5.471 2.977 4.811 0.3709 -0.3046 -0.5178 5130TIP3 H271965 5.441 2.832 4.780 1.9671 -0.5826 -0.8243 5131TIP3 OH271966 -0.000 1.169 10.447 0.1468 0.5410 -0.0280 5131TIP3 H171967 0.036 1.254 10.422 0.2300 0.1772 -1.2091 5131TIP3 H271968 0.027 1.157 10.538 0.6243 1.5100 -0.0302 5132TIP3 OH271969 8.972 7.592 0.273 0.2362 -0.0303 -0.2648 5132TIP3 H171970 8.954 7.571 0.182 -1.4403 0.2847 -0.0406 5132TIP3 H271971 8.891 7.571 0.319 1.2620 -0.7946 1.2733 5133TIP3 OH271972 9.062 11.014 9.304 -0.4646 0.0832 0.3587 5133TIP3 H171973 9.085 11.077 9.374 1.4178 0.6776 -0.7148 5133TIP3 H271974 9.044 11.069 9.228 -1.4139 -0.6056 0.0754 5134TIP3 OH271975 5.217 2.491 2.772 0.0051 0.2355 -0.2898 5134TIP3 H171976 5.178 2.579 2.771 -0.3180 0.1021 -1.3972 5134TIP3 H271977 5.275 2.490 2.696 -0.6845 -0.7901 -0.8344 5135TIP3 OH271978 5.206 6.387 10.966 -0.2316 -0.0789 -0.0840 5135TIP3 H171979 5.154 6.467 10.959 0.9254 0.8015 0.8148 5135TIP3 H271980 5.293 6.413 10.937 0.6550 -0.4663 2.0485 5136TIP3 OH271981 7.824 1.153 9.967 0.0925 -0.2644 -0.0898 5136TIP3 H171982 7.786 1.186 10.048 -0.7226 0.2460 -0.6622 5136TIP3 H271983 7.750 1.120 9.916 0.5885 -0.5950 -0.6243 5137TIP3 OH271984 9.116 11.335 1.180 -0.2476 0.4685 -0.6068 5137TIP3 H171985 9.192 11.379 1.143 0.1670 1.2281 1.0581 5137TIP3 H271986 9.057 11.322 1.105 0.4984 2.0285 -1.5160 5138TIP3 OH271987 7.677 0.252 8.096 -0.8163 0.0923 0.0302 5138TIP3 H171988 7.746 0.308 8.059 -0.8546 -0.1632 -0.4357 5138TIP3 H271989 7.628 0.310 8.154 0.3019 0.0828 1.0231 5139TIP3 OH271990 11.597 4.461 9.614 -0.0439 0.1635 0.1211 5139TIP3 H171991 11.641 4.525 9.670 -2.1450 1.7439 0.1086 5139TIP3 H271992 11.623 4.485 9.525 2.2648 -1.5342 0.2670 5140TIP3 OH271993 3.998 2.938 12.153 -0.2544 0.1541 -0.0551 5140TIP3 H171994 3.910 2.937 12.189 -1.0868 2.4385 -1.7728 5140TIP3 H271995 4.055 2.954 12.228 -1.6866 2.4377 0.6293 5141TIP3 OH271996 0.395 6.441 0.079 -0.4242 -0.7055 0.0340 5141TIP3 H171997 0.444 6.523 0.085 -0.0146 -0.7612 -1.9967 5141TIP3 H271998 0.325 6.460 0.017 -0.4472 -1.8452 -0.3077 5142TIP3 OH271999 0.913 3.404 2.773 0.4782 0.9521 0.0792 5142TIP3 H172000 0.841 3.445 2.821 -0.8704 -2.0206 0.8595 5142TIP3 H272001 0.870 3.344 2.712 2.1912 -1.5007 1.1125 5143TIP3 OH272002 4.719 6.834 1.965 0.3004 0.2013 0.0038 5143TIP3 H172003 4.636 6.797 1.995 -0.3332 1.5427 0.0152 5143TIP3 H272004 4.695 6.921 1.933 1.2247 -0.5064 -2.8385 5144TIP3 OH272005 3.062 3.333 1.312 -0.1936 0.2018 -0.1400 5144TIP3 H172006 3.051 3.290 1.228 -0.5316 0.0551 -0.0257 5144TIP3 H272007 3.016 3.417 1.302 -2.5159 -0.8677 0.6869 5145TIP3 OH272008 6.868 10.925 11.187 -0.3307 0.4217 0.9563 5145TIP3 H172009 6.850 10.836 11.217 0.1116 0.5487 1.6214 5145TIP3 H272010 6.836 10.927 11.097 0.9041 -0.8331 0.4489 5146TIP3 OH272011 11.343 6.730 10.583 -0.3592 0.6959 -0.6303 5146TIP3 H172012 11.360 6.818 10.550 -0.0282 1.2702 0.9707 5146TIP3 H272013 11.351 6.738 10.678 0.6701 -1.2737 -0.4921 5147TIP3 OH272014 8.574 6.661 11.220 -0.7745 -0.1909 0.6569 5147TIP3 H172015 8.572 6.687 11.312 4.5197 0.7444 0.8028 5147TIP3 H272016 8.655 6.610 11.211 -1.7327 -1.3390 -3.2985 5148TIP3 OH272017 5.121 1.334 1.025 0.2225 0.2716 -0.2423 5148TIP3 H172018 5.122 1.369 0.936 -1.2829 -0.5127 -0.6154 5148TIP3 H272019 5.046 1.377 1.067 0.2316 -0.1943 0.2706 5149TIP3 OH272020 8.412 11.213 10.194 -0.3787 -0.2429 -0.4147 5149TIP3 H172021 8.385 11.157 10.267 1.1468 0.8139 1.0324 5149TIP3 H272022 8.364 11.295 10.208 0.1962 0.0929 -0.3795 5150TIP3 OH272023 2.964 4.719 9.623 0.5147 0.2008 0.2077 5150TIP3 H172024 3.058 4.707 9.607 0.5645 -0.1397 0.7244 5150TIP3 H272025 2.940 4.644 9.678 0.2553 1.0537 1.2818 5151TIP3 OH272026 10.600 4.752 9.367 -0.1292 0.2338 -0.0843 5151TIP3 H172027 10.562 4.826 9.319 -0.8166 -0.2254 -0.2558 5151TIP3 H272028 10.563 4.759 9.454 1.5973 1.4347 0.6171 5152TIP3 OH272029 9.397 4.539 0.319 0.0943 0.2539 -0.4042 5152TIP3 H172030 9.478 4.501 0.286 0.5217 1.7928 -1.2071 5152TIP3 H272031 9.406 4.633 0.304 -0.8181 0.7473 1.6965 5153TIP3 OH272032 6.322 3.593 9.245 0.0543 -0.0746 0.3365 5153TIP3 H172033 6.390 3.661 9.252 1.2706 -1.3008 0.9486 5153TIP3 H272034 6.355 3.522 9.300 -1.9217 -0.5816 0.9149 5154TIP3 OH272035 6.534 10.986 4.501 -0.4636 -0.0435 -0.0638 5154TIP3 H172036 6.592 11.041 4.448 0.3175 1.2020 1.9431 5154TIP3 H272037 6.593 10.927 4.547 -0.8270 0.5424 1.2195 5155TIP3 OH272038 4.493 7.230 11.451 0.3775 -0.5958 -0.0980 5155TIP3 H172039 4.494 7.204 11.544 -0.8660 -0.7114 -0.0905 5155TIP3 H272040 4.417 7.288 11.444 -0.0208 -1.2246 -1.2026 5156TIP3 OH272041 3.028 2.297 9.831 -0.4408 -0.0080 -0.6987 5156TIP3 H172042 3.036 2.377 9.882 -1.7906 0.2073 -0.7846 5156TIP3 H272043 3.045 2.324 9.741 0.0305 -0.0082 -0.6110 5157TIP3 OH272044 5.569 4.741 8.597 -0.5683 -0.0437 -0.4158 5157TIP3 H172045 5.643 4.684 8.576 -0.7167 -1.1321 1.7276 5157TIP3 H272046 5.594 4.827 8.563 1.6918 -0.3821 0.2376 5158TIP3 OH272047 10.782 7.148 10.530 -0.2936 -0.0934 0.2417 5158TIP3 H172048 10.869 7.141 10.569 -1.3238 -0.5351 2.6376 5158TIP3 H272049 10.776 7.239 10.502 0.1956 0.5632 2.0809 5159TIP3 OH272050 10.737 4.576 9.846 -0.1450 -0.1612 -0.3009 5159TIP3 H172051 10.800 4.589 9.775 0.3140 -0.4302 0.0536 5159TIP3 H272052 10.789 4.590 9.926 -0.6617 0.1639 -0.0189 5160TIP3 OH272053 3.624 1.311 8.898 0.0288 0.2693 -0.2691 5160TIP3 H172054 3.604 1.222 8.929 -2.9076 0.1308 -2.1694 5160TIP3 H272055 3.684 1.297 8.824 0.1126 -0.0653 -0.1425 5161TIP3 OH272056 8.314 6.803 10.196 -0.1011 -0.1597 0.5878 5161TIP3 H172057 8.248 6.770 10.257 -1.6700 0.7652 -0.5276 5161TIP3 H272058 8.268 6.870 10.145 1.7572 0.6229 -0.1474 5162TIP3 OH272059 2.203 8.689 3.948 -0.3240 0.0302 0.2709 5162TIP3 H172060 2.167 8.603 3.969 0.2736 -0.2345 0.2526 5162TIP3 H272061 2.213 8.733 4.032 -0.4911 0.0208 0.2942 5163TIP3 OH272062 10.320 0.445 1.475 0.9887 -0.7291 -0.1699 5163TIP3 H172063 10.270 0.363 1.468 1.4782 -0.9282 -1.8016 5163TIP3 H272064 10.273 0.496 1.541 -1.4626 -0.8743 -1.6669 5164TIP3 OH272065 4.269 8.695 3.112 -0.4422 0.2372 0.0079 5164TIP3 H172066 4.261 8.603 3.137 -2.4719 0.1539 -0.7042 5164TIP3 H272067 4.206 8.706 3.040 -1.1986 2.4525 0.8955 5165TIP3 OH272068 8.237 1.577 3.505 0.4995 -0.2089 -0.0422 5165TIP3 H172069 8.239 1.673 3.506 0.6215 -0.2124 0.5387 5165TIP3 H272070 8.328 1.551 3.515 0.2452 -0.3752 2.2284 5166TIP3 OH272071 10.979 10.605 1.440 -0.1161 -0.0260 0.3088 5166TIP3 H172072 10.885 10.599 1.458 -0.2700 1.3964 0.1645 5166TIP3 H272073 11.009 10.515 1.435 -1.5295 -0.5101 0.0950 5167TIP3 OH272074 4.822 1.051 12.043 -0.1833 0.2525 0.8046 5167TIP3 H172075 4.799 1.143 12.058 -1.9199 -0.0372 0.1134 5167TIP3 H272076 4.819 1.011 12.130 2.8326 1.2520 1.4887 5168TIP3 OH272077 10.130 3.440 3.767 0.0153 0.0217 0.1683 5168TIP3 H172078 10.040 3.410 3.782 0.1236 -0.1567 0.4925 5168TIP3 H272079 10.130 3.476 3.679 -0.4359 0.2541 0.2605 5169TIP3 OH272080 1.994 0.807 0.831 -0.0457 0.1324 0.0658 5169TIP3 H172081 2.073 0.768 0.867 -0.0518 1.3866 1.5533 5169TIP3 H272082 1.924 0.747 0.856 0.0993 0.4310 1.2577 5170TIP3 OH272083 5.434 9.429 11.653 -0.0888 -0.1439 0.1493 5170TIP3 H172084 5.485 9.383 11.720 -0.0430 0.3911 0.4813 5170TIP3 H272085 5.482 9.510 11.638 -0.4591 0.0386 -0.0515 5171TIP3 OH272086 10.893 6.334 10.267 0.3871 -0.2168 -0.0065 5171TIP3 H172087 10.885 6.384 10.349 -1.3448 -0.6770 0.1458 5171TIP3 H272088 10.987 6.319 10.257 0.9055 2.3454 0.3715 5172TIP3 OH272089 2.550 10.791 11.999 0.7385 -0.5930 -0.0996 5172TIP3 H172090 2.569 10.698 11.987 -1.6399 -1.1407 -0.0980 5172TIP3 H272091 2.576 10.810 12.089 -0.4550 -1.7610 0.5289 5173TIP3 OH272092 1.333 8.884 10.499 0.3512 0.4147 0.2357 5173TIP3 H172093 1.262 8.861 10.440 -0.9721 3.7357 0.3564 5173TIP3 H272094 1.412 8.849 10.457 -0.8968 0.0610 -1.9221 5174TIP3 OH272095 4.114 4.761 1.597 -0.1596 -0.2939 -0.1964 5174TIP3 H172096 4.198 4.716 1.606 0.3625 0.5513 -0.6648 5174TIP3 H272097 4.102 4.771 1.503 0.3120 1.5413 -0.0960 5175TIP3 OH272098 9.139 1.740 11.639 -0.1633 -0.2359 0.7622 5175TIP3 H172099 9.177 1.727 11.726 -1.0158 -2.6362 0.8515 5175TIP3 H272100 9.097 1.656 11.618 -0.4174 0.4309 -1.7659 5176TIP3 OH272101 10.872 8.045 0.601 0.0632 -0.9562 -0.3267 5176TIP3 H172102 10.941 8.059 0.537 0.4032 0.0226 0.2340 5176TIP3 H272103 10.841 8.132 0.623 -0.5263 -1.3128 0.3255 5177TIP3 OH272104 1.506 7.171 2.753 0.3434 0.1326 0.4493 5177TIP3 H172105 1.435 7.193 2.694 2.0483 1.1204 -1.3577 5177TIP3 H272106 1.465 7.165 2.839 -2.1132 -0.7332 -0.7022 5178TIP3 OH272107 5.093 7.058 12.677 -0.2577 -0.1508 0.0309 5178TIP3 H172108 5.173 7.010 12.654 0.8618 1.1947 0.9232 5178TIP3 H272109 5.036 6.992 12.717 2.5751 -0.3254 4.5240 5179TIP3 OH272110 7.541 2.566 8.996 0.0991 -0.3461 0.3505 5179TIP3 H172111 7.511 2.522 9.076 -0.2516 0.2203 0.5306 5179TIP3 H272112 7.520 2.658 9.009 1.5327 0.0183 0.2978 5180TIP3 OH272113 0.811 3.687 9.905 0.2419 -0.1407 0.0011 5180TIP3 H172114 0.879 3.632 9.942 0.5595 -0.7295 -1.3924 5180TIP3 H272115 0.753 3.706 9.978 0.4591 -1.8193 0.6500 5181TIP3 OH272116 4.728 10.177 4.056 0.0923 -0.2552 0.0036 5181TIP3 H172117 4.749 10.094 4.015 1.0625 0.8983 -2.0048 5181TIP3 H272118 4.686 10.228 3.987 0.0439 1.1262 1.0061 5182TIP3 OH272119 6.084 7.843 2.770 0.1592 0.0362 0.2931 5182TIP3 H172120 6.048 7.768 2.723 0.7497 -1.0381 1.4883 5182TIP3 H272121 6.177 7.843 2.747 0.0872 0.6637 -0.0211 5183TIP3 OH272122 3.907 7.868 2.944 0.4557 -0.2045 0.4384 5183TIP3 H172123 3.939 7.810 2.875 1.1231 -0.3587 0.8665 5183TIP3 H272124 3.822 7.831 2.968 -0.1231 0.2687 -0.7793 5184TIP3 OH272125 0.972 3.886 2.087 -0.2395 0.0584 0.1717 5184TIP3 H172126 1.037 3.823 2.056 1.0046 0.6386 1.4542 5184TIP3 H272127 0.889 3.841 2.081 0.3166 -0.8702 -1.1183 5185TIP3 OH272128 6.047 10.345 9.805 -0.4990 -0.0984 -0.2798 5185TIP3 H172129 5.973 10.294 9.772 -2.8910 1.5163 2.1951 5185TIP3 H272130 6.042 10.428 9.757 2.7833 -1.5142 -3.5741 5186TIP3 OH272131 8.192 10.714 12.219 0.2414 0.3434 0.0949 5186TIP3 H172132 8.117 10.654 12.225 1.7955 -1.7281 0.0112 5186TIP3 H272133 8.198 10.754 12.305 -1.0081 0.6302 0.0711 5187TIP3 OH272134 4.926 10.853 3.133 0.2245 -0.4347 0.4754 5187TIP3 H172135 4.962 10.797 3.065 0.8630 1.7521 -1.0764 5187TIP3 H272136 4.840 10.815 3.152 0.8597 -2.2474 -0.0527 5188TIP3 OH272137 0.092 6.457 1.386 0.2179 0.6898 0.4777 5188TIP3 H172138 0.002 6.454 1.355 0.8528 0.9116 -1.5352 5188TIP3 H272139 0.085 6.451 1.481 -1.8506 -0.4122 0.3127 5189TIP3 OH272140 11.028 10.092 9.640 -0.9971 0.5785 -0.4892 5189TIP3 H172141 11.023 10.036 9.717 0.1641 1.2772 0.1115 5189TIP3 H272142 11.112 10.071 9.600 -1.4876 0.3844 -1.4604 5190TIP3 OH272143 11.193 9.010 3.862 -0.1193 0.4115 0.0170 5190TIP3 H172144 11.171 9.013 3.955 -0.4138 -1.3203 0.0455 5190TIP3 H272145 11.204 9.101 3.836 -1.3204 0.9919 1.4465 5191TIP3 OH272146 1.926 8.775 8.640 0.6507 0.3730 -0.1321 5191TIP3 H172147 1.911 8.754 8.548 0.9589 2.5972 -0.7472 5191TIP3 H272148 1.838 8.778 8.679 0.3440 1.3261 -0.8493 5192TIP3 OH272149 8.276 3.549 9.060 0.0237 0.0318 0.1765 5192TIP3 H172150 8.282 3.642 9.038 -1.5171 -0.1875 -1.3822 5192TIP3 H272151 8.343 3.536 9.128 0.7612 2.1046 -0.0785 5193TIP3 OH272152 8.653 1.846 11.469 0.3150 -0.7441 -0.1646 5193TIP3 H172153 8.597 1.885 11.536 1.3994 1.6370 -0.5518 5193TIP3 H272154 8.592 1.815 11.402 -0.6278 -0.3002 0.4627 5194TIP3 OH272155 10.381 1.732 4.130 -0.6700 0.1790 -0.2086 5194TIP3 H172156 10.447 1.688 4.184 -0.6258 0.7903 0.2584 5194TIP3 H272157 10.355 1.808 4.183 -2.8154 -0.8181 0.2834 5195TIP3 OH272158 2.856 6.638 0.744 -0.2053 0.1133 0.5106 5195TIP3 H172159 2.793 6.593 0.687 -0.3844 -0.3890 1.0906 5195TIP3 H272160 2.926 6.574 0.758 -0.2167 0.1882 0.9394 5196TIP3 OH272161 1.140 4.516 4.354 -0.5971 0.4838 -0.5447 5196TIP3 H172162 1.108 4.426 4.357 0.0952 0.2427 0.0599 5196TIP3 H272163 1.153 4.534 4.261 -0.9501 0.0363 -0.6846 5197TIP3 OH272164 5.002 1.735 1.936 0.4165 -0.2039 0.1103 5197TIP3 H172165 5.047 1.785 2.005 0.1740 0.0433 0.0921 5197TIP3 H272166 5.072 1.706 1.878 0.4914 0.8443 -0.3538 5198TIP3 OH272167 9.298 5.473 2.139 -0.1027 0.4282 0.3763 5198TIP3 H172168 9.326 5.415 2.069 -0.6435 -0.5296 0.9352 5198TIP3 H272169 9.351 5.448 2.215 0.2855 1.2726 0.4047 5199TIP3 OH272170 2.836 5.861 12.702 -0.2442 -0.4703 -0.3098 5199TIP3 H172171 2.783 5.797 12.655 0.7913 0.9597 -3.7224 5199TIP3 H272172 2.779 5.937 12.714 -0.5516 -0.8834 0.9697 5200TIP3 OH272173 5.782 1.660 1.105 0.5143 0.3303 -0.5806 5200TIP3 H172174 5.803 1.606 1.182 -2.3699 0.4583 0.4320 5200TIP3 H272175 5.699 1.623 1.073 1.1574 0.9151 -3.0779 5201TIP3 OH272176 7.773 4.095 0.825 -0.6744 -0.4456 -0.7696 5201TIP3 H172177 7.796 4.013 0.867 -0.8313 0.3463 0.9462 5201TIP3 H272178 7.725 4.069 0.746 0.1136 -1.9896 -0.7723 5202TIP3 OH272179 0.272 2.051 1.044 -0.4738 0.2612 -0.0433 5202TIP3 H172180 0.340 2.037 1.108 -0.3780 1.5219 0.1591 5202TIP3 H272181 0.194 2.072 1.095 -0.3589 1.4355 -0.3039 5203TIP3 OH272182 1.296 7.274 0.306 0.2199 -0.8835 0.5153 5203TIP3 H172183 1.241 7.269 0.384 -1.3491 0.2212 -0.4448 5203TIP3 H272184 1.324 7.366 0.302 0.3432 -0.9444 -0.1795 5204TIP3 OH272185 2.873 3.405 9.413 -0.5126 0.0534 0.3601 5204TIP3 H172186 2.894 3.396 9.506 0.4834 -2.0015 -0.0061 5204TIP3 H272187 2.867 3.315 9.381 -0.2094 0.7110 -1.7055 5205TIP3 OH272188 1.019 10.688 2.142 -0.4604 -0.4880 -0.1164 5205TIP3 H172189 1.025 10.778 2.112 -1.3003 -0.1483 0.6790 5205TIP3 H272190 1.076 10.639 2.082 -0.9850 0.3625 -1.3704 5206TIP3 OH272191 3.841 11.548 2.035 0.4960 -0.3471 0.3197 5206TIP3 H172192 3.787 11.511 2.105 -0.4051 -1.5029 -0.9427 5206TIP3 H272193 3.929 11.516 2.053 0.2144 -0.9149 0.7203 5207TIP3 OH272194 2.910 8.547 1.187 0.2897 -0.3242 0.1605 5207TIP3 H172195 2.997 8.582 1.168 0.4046 -0.6754 0.0353 5207TIP3 H272196 2.924 8.454 1.201 -0.4965 -1.1296 -3.4267 5208TIP3 OH272197 10.830 8.620 -0.006 0.5033 0.2360 -0.5092 5208TIP3 H172198 10.824 8.708 0.032 3.2352 1.7739 -3.2311 5208TIP3 H272199 10.895 8.575 0.047 -0.3063 0.1133 0.3983 5209TIP3 OH272200 5.866 9.052 4.636 0.2598 -0.0602 -0.9211 5209TIP3 H172201 5.795 8.990 4.655 0.0552 0.3277 -0.4048 5209TIP3 H272202 5.887 9.092 4.720 0.1041 0.8738 -1.3139 5210TIP3 OH272203 9.115 2.882 2.290 -0.1329 -0.4089 0.4373 5210TIP3 H172204 9.046 2.907 2.229 0.1864 0.5369 0.4439 5210TIP3 H272205 9.154 2.803 2.252 1.1544 1.0796 -1.4974 5211TIP3 OH272206 9.983 6.445 0.026 0.2992 0.5816 0.2520 5211TIP3 H172207 9.945 6.530 0.004 -0.0308 -0.0093 -1.5618 5211TIP3 H272208 9.951 6.427 0.115 -0.8561 1.6589 0.0801 5212TIP3 OH272209 0.786 5.601 3.151 -0.2522 0.3725 -0.0372 5212TIP3 H172210 0.788 5.532 3.218 -0.5756 0.4795 0.0839 5212TIP3 H272211 0.694 5.608 3.127 -0.2654 1.0091 0.2010 5213TIP3 OH272212 6.099 6.746 12.691 0.1324 -0.3837 -0.0286 5213TIP3 H172213 6.071 6.790 12.610 0.8551 -1.5131 -0.9147 5213TIP3 H272214 6.090 6.653 12.672 1.2418 -0.6852 0.8566 5214TIP3 OH272215 3.384 11.800 12.636 0.4920 0.0731 0.2198 5214TIP3 H172216 3.338 11.827 12.557 -0.3081 0.6384 0.8634 5214TIP3 H272217 3.355 11.710 12.651 -1.4143 0.8139 1.3000 5215TIP3 OH272218 0.255 3.940 8.350 -0.1606 -0.0768 -0.7175 5215TIP3 H172219 0.243 3.936 8.445 0.4336 -0.2375 -0.6444 5215TIP3 H272220 0.342 3.978 8.339 -0.0045 -0.5629 -1.1890 5216TIP3 OH272221 7.800 9.476 9.264 0.3447 0.4436 0.1560 5216TIP3 H172222 7.858 9.436 9.329 -1.9126 -1.5312 1.0951 5216TIP3 H272223 7.777 9.561 9.301 -0.2552 -0.3126 1.6074 5217TIP3 OH272224 8.255 0.089 11.427 -0.1036 0.2335 0.7809 5217TIP3 H172225 8.202 0.139 11.365 -1.5932 -1.6570 0.4139 5217TIP3 H272226 8.204 0.089 11.508 0.0470 -0.3701 0.8819 5218TIP3 OH272227 4.181 2.337 10.704 0.7371 0.1288 -0.2263 5218TIP3 H172228 4.226 2.352 10.787 0.9902 -0.0781 -0.3227 5218TIP3 H272229 4.184 2.421 10.659 -1.5992 0.9494 1.0075 5219TIP3 OH272230 6.267 2.849 9.979 -0.0957 -0.7795 0.2116 5219TIP3 H172231 6.233 2.797 10.052 1.3134 0.9574 2.2124 5219TIP3 H272232 6.343 2.799 9.948 -0.2310 -1.1324 0.4381 5220TIP3 OH272233 9.947 8.592 11.182 0.7259 0.2777 0.1836 5220TIP3 H172234 9.918 8.635 11.262 -1.6956 -0.0896 -0.4121 5220TIP3 H272235 9.992 8.513 11.212 -0.5312 -0.0822 1.2231 5221TIP3 OH272236 3.382 9.095 9.013 0.0124 -0.4318 -0.1196 5221TIP3 H172237 3.409 9.092 9.105 2.1373 1.6154 -0.5826 5221TIP3 H272238 3.448 9.042 8.967 -0.2346 -0.2955 -0.6413 5222TIP3 OH272239 7.967 5.438 12.301 -0.5107 0.1817 0.1046 5222TIP3 H172240 8.015 5.392 12.232 -0.0998 -0.0394 0.5310 5222TIP3 H272241 7.949 5.524 12.264 3.1327 1.5311 1.0532 5223TIP3 OH272242 9.371 11.544 10.642 0.0819 0.0840 0.3446 5223TIP3 H172243 9.310 11.613 10.616 -0.9366 -1.6620 -2.3568 5223TIP3 H272244 9.456 11.574 10.609 -0.2713 0.2600 -0.4330 5224TIP3 OH272245 4.850 9.482 11.922 0.2074 0.4211 -0.1835 5224TIP3 H172246 4.905 9.433 11.861 -1.4829 0.6085 -1.9399 5224TIP3 H272247 4.762 9.448 11.907 -0.1588 -0.4069 3.0746 5225TIP3 OH272248 1.690 6.237 11.195 0.2792 -0.0473 0.3288 5225TIP3 H172249 1.662 6.284 11.274 -0.4495 -0.8063 0.5337 5225TIP3 H272250 1.771 6.281 11.168 -0.6479 1.6543 0.2117 5226TIP3 OH272251 11.100 9.682 10.865 0.4104 -0.1875 -0.0771 5226TIP3 H172252 11.026 9.717 10.913 -0.1586 -0.2512 -0.8958 5226TIP3 H272253 11.139 9.617 10.924 -0.1371 -0.0939 0.3873 5227TIP3 OH272254 11.020 11.106 12.144 -0.0198 -0.4917 0.0659 5227TIP3 H172255 10.974 11.168 12.087 -0.8958 -1.7926 -0.7081 5227TIP3 H272256 11.094 11.076 12.092 0.3137 -0.2134 0.3772 5228TIP3 OH272257 1.421 3.070 3.852 0.1772 -0.5608 0.3831 5228TIP3 H172258 1.367 3.149 3.860 -1.9237 -1.6231 -1.9177 5228TIP3 H272259 1.442 3.045 3.942 -0.9695 1.3738 1.2378 5229TIP3 OH272260 3.669 7.217 2.722 0.1356 0.2526 0.6097 5229TIP3 H172261 3.627 7.267 2.652 -2.1916 -0.4102 1.4508 5229TIP3 H272262 3.751 7.186 2.684 -1.0091 -0.0192 -1.8045 5230TIP3 OH272263 6.999 3.708 11.296 -0.1366 0.2971 0.7075 5230TIP3 H172264 7.045 3.628 11.273 0.5630 0.6006 1.0451 5230TIP3 H272265 6.987 3.754 11.212 0.4788 0.3785 0.6649 5231TIP3 OH272266 2.870 5.697 10.618 0.5727 0.1281 0.5280 5231TIP3 H172267 2.947 5.667 10.665 0.5618 -0.2440 0.3096 5231TIP3 H272268 2.796 5.665 10.669 0.5496 -1.0943 -0.2287 5232TIP3 OH272269 2.242 8.254 13.091 -0.4309 0.5818 0.0178 5232TIP3 H172270 2.268 8.314 13.160 -1.1953 -0.1913 1.0127 5232TIP3 H272271 2.146 8.256 13.092 -0.4506 0.3200 -0.8088 5233TIP3 OH272272 2.046 10.694 12.280 0.0885 0.2811 -0.0611 5233TIP3 H172273 2.125 10.675 12.330 -0.3676 2.5439 1.7014 5233TIP3 H272274 2.076 10.748 12.206 0.2658 0.8731 0.4320 5234TIP3 OH272275 4.615 6.710 10.363 -0.0876 0.2237 0.9198 5234TIP3 H172276 4.650 6.772 10.299 1.6239 0.0694 1.6561 5234TIP3 H272277 4.586 6.635 10.310 0.4285 0.4935 0.2442 5235TIP3 OH272278 0.041 7.647 1.351 -0.3410 0.2282 0.2347 5235TIP3 H172279 0.065 7.625 1.442 0.3062 -2.3957 -0.4816 5235TIP3 H272280 -0.022 7.718 1.360 -0.5852 -0.1897 2.7714 5236TIP3 OH272281 4.093 2.807 13.032 0.1186 -0.0125 -0.6288 5236TIP3 H172282 4.077 2.880 13.092 0.2395 -1.3064 1.0505 5236TIP3 H272283 4.189 2.798 13.031 0.0809 -0.4565 -0.4315 5237TIP3 OH272284 11.624 9.385 2.008 0.2970 0.6769 0.3941 5237TIP3 H172285 11.572 9.464 1.994 1.9794 1.8267 0.2864 5237TIP3 H272286 11.680 9.380 1.930 -1.9859 -2.5316 -1.2806 5238TIP3 OH272287 10.066 0.463 1.320 -0.3937 -0.0414 0.4463 5238TIP3 H172288 10.145 0.469 1.374 0.3692 -1.7699 -0.3704 5238TIP3 H272289 10.097 0.426 1.237 -1.9413 0.0525 -0.2067 5239TIP3 OH272290 0.629 7.795 9.377 -0.2885 -0.0898 -0.4054 5239TIP3 H172291 0.696 7.815 9.312 -0.6632 1.8743 -0.2488 5239TIP3 H272292 0.604 7.881 9.413 -0.8916 -1.0052 1.5187 5240TIP3 OH272293 6.948 3.130 0.638 0.0567 -0.0813 -0.0547 5240TIP3 H172294 6.904 3.062 0.688 -1.1645 0.5411 -0.2469 5240TIP3 H272295 6.895 3.141 0.559 -0.7661 2.2062 0.7199 5241TIP3 OH272296 0.163 8.675 10.914 0.0824 -0.4069 -0.2627 5241TIP3 H172297 0.079 8.677 10.868 -0.2005 0.1670 0.2621 5241TIP3 H272298 0.146 8.620 10.991 0.2555 -0.4803 -0.2774 5242TIP3 OH272299 11.331 6.373 9.315 0.5394 -0.6368 0.0367 5242TIP3 H172300 11.283 6.325 9.383 0.3986 -1.1006 -0.3879 5242TIP3 H272301 11.325 6.465 9.343 -0.8314 -0.6532 -0.1449 5243TIP3 OH272302 4.159 9.267 11.619 -0.0601 -0.6848 0.1102 5243TIP3 H172303 4.110 9.188 11.641 0.5670 -0.5684 2.1672 5243TIP3 H272304 4.244 9.235 11.588 -0.1433 -0.8404 0.0468 5244TIP3 OH272305 4.444 11.486 10.631 0.4327 0.0194 0.1516 5244TIP3 H172306 4.425 11.519 10.543 2.0237 -1.1354 -0.6933 5244TIP3 H272307 4.514 11.543 10.663 0.7991 -0.3900 0.0933 5245TIP3 OH272308 1.938 9.833 0.740 -0.2368 -0.0167 -0.6223 5245TIP3 H172309 1.864 9.884 0.707 -0.6660 0.2583 0.7036 5245TIP3 H272310 1.997 9.826 0.666 0.1559 2.9867 -0.7163 5246TIP3 OH272311 10.686 5.994 10.167 -0.3074 -0.8887 0.5987 5246TIP3 H172312 10.769 5.949 10.184 1.4506 2.1700 0.9189 5246TIP3 H272313 10.705 6.051 10.093 -1.4666 1.3533 1.9235 5247TIP3 OH272314 9.815 6.176 8.669 0.4196 0.6473 -0.2362 5247TIP3 H172315 9.862 6.114 8.724 -1.5401 -0.7185 0.0102 5247TIP3 H272316 9.729 6.136 8.656 0.1640 1.7982 -2.7722 5248TIP3 OH272317 0.503 9.961 3.399 -0.2647 0.0646 0.0134 5248TIP3 H172318 0.542 9.902 3.334 -1.9493 -1.1328 0.0179 5248TIP3 H272319 0.539 10.047 3.377 0.2163 -0.5134 -1.6865 5249TIP3 OH272320 3.959 5.280 0.728 -0.5074 0.2855 0.0348 5249TIP3 H172321 3.914 5.298 0.645 0.5971 -4.4370 -1.9091 5249TIP3 H272322 3.919 5.199 0.759 0.7171 0.6959 2.9977 5250TIP3 OH272323 4.275 1.493 11.852 -0.1652 0.4934 -0.3212 5250TIP3 H172324 4.313 1.429 11.912 1.4792 2.3927 0.7866 5250TIP3 H272325 4.220 1.441 11.794 0.2982 -1.7790 1.1280 5251TIP3 OH272326 10.567 4.014 1.714 -0.1846 0.5648 -0.0501 5251TIP3 H172327 10.526 4.099 1.699 0.3352 0.8700 0.2325 5251TIP3 H272328 10.507 3.951 1.672 0.0428 1.1681 -1.3378 5252TIP3 OH272329 2.092 3.766 13.140 -0.1534 0.5150 -0.2400 5252TIP3 H172330 2.003 3.775 13.106 -0.3366 0.3954 0.2024 5252TIP3 H272331 2.143 3.735 13.065 -0.7839 -0.8882 -0.1131 5253TIP3 OH272332 6.619 9.868 3.488 -0.5663 -0.6891 0.0300 5253TIP3 H172333 6.624 9.830 3.401 1.0022 2.4637 -1.4204 5253TIP3 H272334 6.529 9.898 3.497 -0.6499 -0.7302 -0.6546 5254TIP3 OH272335 7.139 1.557 11.570 -0.1210 0.6402 0.3316 5254TIP3 H172336 7.101 1.544 11.657 1.3450 2.9532 1.4254 5254TIP3 H272337 7.221 1.508 11.571 -0.3569 0.2428 0.0674 5255TIP3 OH272338 4.477 10.470 3.644 -0.3920 0.2175 -0.3321 5255TIP3 H172339 4.479 10.385 3.600 0.0523 0.6713 -1.2308 5255TIP3 H272340 4.441 10.452 3.731 1.3599 -1.1883 0.1547 5256TIP3 OH272341 9.394 10.628 -0.000 0.3416 -0.1427 -0.4519 5256TIP3 H172342 9.465 10.585 0.047 2.1271 0.3536 -2.5553 5256TIP3 H272343 9.422 10.718 -0.011 0.3489 -0.3818 -2.9798 5257TIP3 OH272344 6.624 0.147 2.389 0.6124 -0.0031 -0.2406 5257TIP3 H172345 6.672 0.070 2.422 -0.4659 -0.3233 0.6226 5257TIP3 H272346 6.539 0.113 2.364 0.4107 0.7759 -0.6323 5258TIP3 OH272347 4.586 9.073 4.365 -0.1145 -0.5757 -0.3439 5258TIP3 H172348 4.575 9.165 4.391 -2.2446 -1.2599 1.4266 5258TIP3 H272349 4.669 9.072 4.317 0.7552 1.9959 0.9256 5259TIP3 OH272350 10.256 9.965 0.011 0.1303 -0.2375 0.3528 5259TIP3 H172351 10.289 9.899 0.072 0.0098 2.2521 3.3241 5259TIP3 H272352 10.199 9.916 -0.049 2.9749 -3.3899 -0.1071 5260TIP3 OH272353 1.325 8.187 9.969 0.0957 -0.1248 -0.0521 5260TIP3 H172354 1.413 8.173 9.935 -0.5785 0.0377 -1.9972 5260TIP3 H272355 1.285 8.099 9.969 -0.2458 0.0191 -0.7533 5261TIP3 OH272356 3.128 2.705 12.449 0.5972 -0.4372 -0.2075 5261TIP3 H172357 3.207 2.753 12.423 1.6305 -2.7980 -1.7617 5261TIP3 H272358 3.088 2.678 12.366 -3.1150 2.3422 0.3920 5262TIP3 OH272359 7.392 10.056 12.365 -0.3108 -0.3584 0.4069 5262TIP3 H172360 7.446 9.977 12.370 0.7171 0.3749 2.0567 5262TIP3 H272361 7.381 10.072 12.272 1.3544 -1.2002 0.0258 5263TIP3 OH272362 1.911 1.724 11.583 0.6898 0.2368 0.2468 5263TIP3 H172363 1.901 1.645 11.635 0.6184 -0.1478 -0.3363 5263TIP3 H272364 1.845 1.716 11.514 -0.6318 1.7154 1.2563 5264TIP3 OH272365 4.819 3.660 2.029 -0.4397 0.3498 -0.3821 5264TIP3 H172366 4.887 3.722 2.053 -0.4602 0.6983 -1.1982 5264TIP3 H272367 4.808 3.671 1.935 -1.2313 -0.1002 -0.3561 5265TIP3 OH272368 1.176 2.500 10.671 -0.2048 -1.0742 0.4766 5265TIP3 H172369 1.162 2.530 10.760 -1.8922 -1.1046 0.2608 5265TIP3 H272370 1.208 2.577 10.624 2.2076 -1.4232 1.3717 5266TIP3 OH272371 6.244 7.905 12.982 0.8472 0.1887 -0.5100 5266TIP3 H172372 6.249 7.878 13.074 0.1957 -0.3866 -0.6356 5266TIP3 H272373 6.164 7.957 12.976 1.1681 0.6827 -0.6482 5267TIP3 OH272374 6.703 10.932 4.954 0.1087 0.1419 -0.0636 5267TIP3 H172375 6.731 10.939 4.863 -0.9950 -0.2722 -0.4622 5267TIP3 H272376 6.783 10.916 5.003 0.7007 0.1854 -0.9883 5268TIP3 OH272377 6.660 10.807 11.476 0.0408 -0.2166 -0.2203 5268TIP3 H172378 6.665 10.839 11.386 0.0276 -0.9926 -0.5051 5268TIP3 H272379 6.751 10.791 11.501 0.0076 -0.5094 -0.2849 5269TIP3 OH272380 2.193 4.510 3.396 -0.3027 0.4154 -0.0373 5269TIP3 H172381 2.262 4.490 3.333 -0.2058 -0.1349 0.2438 5269TIP3 H272382 2.202 4.604 3.412 -1.0580 0.8187 -1.7168 5270TIP3 OH272383 3.793 1.547 2.172 0.1231 0.3845 0.3300 5270TIP3 H172384 3.790 1.609 2.099 1.2582 -0.7565 -0.7367 5270TIP3 H272385 3.701 1.525 2.189 -0.1430 -1.7324 -2.9563 5271TIP3 OH272386 7.349 3.406 10.023 0.2525 0.5030 -0.2182 5271TIP3 H172387 7.297 3.379 10.099 -1.6469 1.3286 -1.1683 5271TIP3 H272388 7.397 3.328 9.998 -0.0580 -0.1245 1.0627 5272TIP3 OH272389 10.909 9.135 10.468 -0.1982 -0.5165 0.2865 5272TIP3 H172390 10.956 9.180 10.538 0.8917 -1.8481 0.4599 5272TIP3 H272391 10.978 9.105 10.408 -1.0079 -0.6001 -0.6260 5273TIP3 OH272392 2.635 2.748 0.270 -0.2490 -0.5061 -0.1255 5273TIP3 H172393 2.588 2.799 0.335 0.6756 0.6642 -0.3512 5273TIP3 H272394 2.722 2.734 0.308 0.3641 0.3495 -1.1493 5274TIP3 OH272395 9.198 10.067 11.015 0.0117 0.2092 -0.1004 5274TIP3 H172396 9.116 10.080 11.063 0.1314 -4.2132 1.8156 5274TIP3 H272397 9.172 10.034 10.930 -0.3069 -1.2478 0.5288 5275TIP3 OH272398 2.825 7.033 8.108 -0.3622 0.2801 0.4970 5275TIP3 H172399 2.785 7.120 8.104 -2.3970 -0.6548 -0.7735 5275TIP3 H272400 2.752 6.972 8.095 1.3986 -1.5387 -1.5826 5276TIP3 OH272401 3.480 7.060 2.865 0.4781 0.6175 -0.5426 5276TIP3 H172402 3.542 6.990 2.885 1.1768 1.6307 1.0576 5276TIP3 H272403 3.534 7.129 2.825 -0.2393 0.2135 -2.3459 5277TIP3 OH272404 7.714 6.134 3.622 0.0575 -0.2890 0.1742 5277TIP3 H172405 7.764 6.102 3.697 -0.6224 0.7878 1.1151 5277TIP3 H272406 7.648 6.066 3.607 1.8669 -1.8534 -1.2437 5278TIP3 OH272407 5.448 11.117 12.406 0.4678 -0.3741 -0.4896 5278TIP3 H172408 5.352 11.118 12.404 0.4398 -1.7847 -2.2277 5278TIP3 H272409 5.474 11.111 12.314 2.2497 0.2228 -0.0666 5279TIP3 OH272410 5.083 6.154 0.611 -0.4866 0.5363 0.4423 5279TIP3 H172411 5.132 6.081 0.575 -0.8525 0.7478 -0.5178 5279TIP3 H272412 5.130 6.177 0.691 0.9230 0.6483 -0.3675 5280TIP3 OH272413 3.806 3.839 9.288 -0.1643 0.0543 0.0855 5280TIP3 H172414 3.821 3.748 9.311 -0.1878 0.0383 0.0395 5280TIP3 H272415 3.736 3.868 9.346 0.1940 0.1916 0.4513 5281TIP3 OH272416 2.264 7.739 11.694 -0.8462 -0.0282 -0.3726 5281TIP3 H172417 2.252 7.695 11.778 -2.3354 -0.0944 -0.6056 5281TIP3 H272418 2.240 7.830 11.711 0.0404 0.2278 -0.4403 5282TIP3 OH272419 4.454 4.168 9.503 0.5175 0.2635 -0.1647 5282TIP3 H172420 4.474 4.092 9.447 0.0538 -1.0230 1.3451 5282TIP3 H272421 4.537 4.188 9.545 0.1849 -0.8299 1.0735 5283TIP3 OH272422 0.794 7.014 1.944 -0.9701 0.0275 0.0978 5283TIP3 H172423 0.753 6.937 1.983 2.0780 -0.4642 2.6933 5283TIP3 H272424 0.836 6.982 1.864 -1.1548 -0.6143 0.2570 5284TIP3 OH272425 5.773 11.374 9.905 -0.0522 0.2389 0.1693 5284TIP3 H172426 5.758 11.450 9.960 -1.3896 -0.2251 0.4656 5284TIP3 H272427 5.770 11.408 9.815 1.2328 0.8314 0.3237 5285TIP3 OH272428 5.323 11.521 12.940 -0.3712 0.6478 0.1069 5285TIP3 H172429 5.288 11.434 12.955 -0.8663 0.5034 -1.6417 5285TIP3 H272430 5.381 11.537 13.015 -0.7925 -0.8905 0.7986 5286TIP3 OH272431 8.890 7.603 2.227 0.5402 0.3627 0.4484 5286TIP3 H172432 8.959 7.656 2.267 0.5617 0.1374 0.7181 5286TIP3 H272433 8.933 7.519 2.209 0.1768 -0.0068 1.2234 5287TIP3 OH272434 0.693 7.846 9.788 0.0541 0.3123 -0.4026 5287TIP3 H172435 0.711 7.889 9.871 -1.7274 -1.0806 0.7848 5287TIP3 H272436 0.734 7.760 9.796 -0.5623 -0.0212 -0.7206 5288TIP3 OH272437 6.123 7.593 12.617 -0.7676 -0.4903 -0.4588 5288TIP3 H172438 6.036 7.633 12.612 0.3409 2.0990 -0.5323 5288TIP3 H272439 6.170 7.646 12.681 1.3247 -0.6681 -1.7764 5289TIP3 OH272440 5.933 11.229 4.428 0.5258 0.0102 0.3184 5289TIP3 H172441 5.979 11.304 4.391 1.6406 -0.7841 0.0321 5289TIP3 H272442 5.844 11.236 4.394 0.5120 1.3921 0.5992 5290TIP3 OH272443 1.186 2.272 9.295 -0.6569 0.1049 0.0698 5290TIP3 H172444 1.190 2.346 9.234 -2.9129 -1.0535 -1.6162 5290TIP3 H272445 1.265 2.222 9.277 -1.1546 -0.0851 -1.8253 5291TIP3 OH272446 2.748 9.659 3.296 -0.0319 -0.7070 -0.0282 5291TIP3 H172447 2.796 9.733 3.333 -2.4194 2.3548 -2.5838 5291TIP3 H272448 2.791 9.642 3.213 -1.0717 -0.4007 -0.6447 5292TIP3 OH272449 7.227 9.893 3.384 0.3657 0.3405 -0.2948 5292TIP3 H172450 7.174 9.914 3.461 -0.1555 -0.0169 -0.5497 5292TIP3 H272451 7.298 9.839 3.418 -0.2189 -0.3564 -0.1522 5293TIP3 OH272452 5.312 7.228 3.597 -0.3689 -0.0986 0.1680 5293TIP3 H172453 5.261 7.242 3.518 0.3078 0.8898 -0.1099 5293TIP3 H272454 5.302 7.135 3.616 0.1876 -0.5570 -1.5968 5294TIP3 OH272455 1.894 7.966 4.517 -0.1622 0.5137 -0.2755 5294TIP3 H172456 1.990 7.960 4.523 -0.2636 0.2612 1.7933 5294TIP3 H272457 1.864 7.875 4.523 -0.5555 0.6812 0.4963 5295TIP3 OH272458 9.055 2.307 10.869 -0.2820 0.5888 -0.2007 5295TIP3 H172459 9.147 2.281 10.860 0.1247 1.8440 0.1288 5295TIP3 H272460 9.022 2.254 10.941 -0.6327 -1.8946 -2.0599 5296TIP3 OH272461 5.925 2.639 10.487 0.8446 -0.2500 0.1178 5296TIP3 H172462 5.850 2.668 10.540 0.6578 -0.2359 -0.1490 5296TIP3 H272463 5.983 2.715 10.483 1.0260 -0.3638 0.5940 5297TIP3 OH272464 4.957 10.119 10.949 0.3671 -0.3847 0.3160 5297TIP3 H172465 5.032 10.179 10.942 -0.6941 0.8863 -0.9211 5297TIP3 H272466 4.888 10.172 10.991 -0.7128 -0.5594 -1.1443 5298TIP3 OH272467 3.918 10.747 11.046 -0.2151 -0.3811 0.5793 5298TIP3 H172468 3.823 10.736 11.032 -0.2506 0.9277 -0.3160 5298TIP3 H272469 3.932 10.717 11.136 -1.7877 1.0359 1.3596 5299TIP3 OH272470 11.156 3.791 2.867 -0.5156 0.2452 -0.6131 5299TIP3 H172471 11.170 3.885 2.859 0.7261 -0.0478 -2.3506 5299TIP3 H272472 11.178 3.772 2.958 0.3991 1.4593 -0.5480 5300TIP3 OH272473 11.477 3.761 1.296 0.1660 -0.5058 0.5956 5300TIP3 H172474 11.510 3.841 1.256 -1.5345 0.1542 0.4435 5300TIP3 H272475 11.519 3.757 1.382 0.5829 0.3141 0.4343 5301TIP3 OH272476 2.265 4.942 0.215 0.0994 0.4843 -0.3582 5301TIP3 H172477 2.180 4.945 0.172 -0.7242 1.6899 1.2571 5301TIP3 H272478 2.320 4.889 0.156 -2.3572 -2.3219 -0.3882 5302TIP3 OH272479 9.557 10.581 12.063 0.0151 0.2809 0.0568 5302TIP3 H172480 9.600 10.500 12.034 -1.8919 -0.5133 -0.6765 5302TIP3 H272481 9.630 10.639 12.086 1.7707 0.4344 -4.7837 5303TIP3 OH272482 7.877 2.383 12.508 0.0947 -0.0769 -0.2298 5303TIP3 H172483 7.910 2.448 12.447 -0.0842 0.2760 0.0439 5303TIP3 H272484 7.930 2.305 12.491 1.0624 0.4700 0.1948 5304TIP3 OH272485 8.142 2.486 3.279 -0.4104 0.2311 0.5628 5304TIP3 H172486 8.160 2.454 3.191 -1.3828 -1.3454 0.8993 5304TIP3 H272487 8.057 2.448 3.302 -0.9756 1.9645 1.5549 5305TIP3 OH272488 1.733 5.542 0.093 -0.3001 0.0170 0.1033 5305TIP3 H172489 1.807 5.491 0.059 0.0343 0.7225 -0.2296 5305TIP3 H272490 1.673 5.550 0.019 0.1649 1.0633 -0.1736 5306TIP3 OH272491 6.732 1.027 8.244 0.3640 -0.0582 0.3391 5306TIP3 H172492 6.680 0.947 8.232 -0.3541 0.4256 0.1663 5306TIP3 H272493 6.668 1.097 8.251 0.9877 0.5166 0.4560 5307TIP3 OH272494 2.479 2.931 10.939 0.0952 0.1744 -0.0989 5307TIP3 H172495 2.452 3.022 10.925 0.5260 0.0870 -1.6222 5307TIP3 H272496 2.573 2.937 10.959 -0.2284 0.1785 1.6445 5308TIP3 OH272497 1.849 1.340 1.895 -0.2946 0.8806 -0.5679 5308TIP3 H172498 1.937 1.319 1.866 0.1236 0.7910 0.6908 5308TIP3 H272499 1.812 1.257 1.924 0.2163 1.3021 1.4487 5309TIP3 OH272500 8.472 1.492 2.793 0.1792 -0.2430 0.0624 5309TIP3 H172501 8.458 1.512 2.886 -1.3002 -0.0549 -0.1832 5309TIP3 H272502 8.505 1.574 2.756 -3.3022 1.1229 -0.3860 5310TIP3 OH272503 11.554 4.335 0.756 0.5460 0.3927 0.5500 5310TIP3 H172504 11.462 4.317 0.739 0.9579 -0.5244 -0.8329 5310TIP3 H272505 11.572 4.293 0.840 0.4990 -2.4492 -0.7361 5311TIP3 OH272506 7.609 3.417 11.008 -0.7460 -0.2212 -0.4421 5311TIP3 H172507 7.518 3.434 10.986 -0.6905 -1.6216 -1.9893 5311TIP3 H272508 7.659 3.458 10.937 -0.3360 -1.5127 -0.9380 5312TIP3 OH272509 7.871 1.055 8.206 0.2953 0.5337 -0.1708 5312TIP3 H172510 7.900 1.006 8.283 -0.1729 2.6406 1.4595 5312TIP3 H272511 7.933 1.128 8.200 -0.4830 1.1517 -0.9321 5313TIP3 OH272512 9.018 2.492 10.513 -0.2504 -0.8417 -0.4070 5313TIP3 H172513 8.930 2.515 10.543 -1.0778 -1.8693 -1.8817 5313TIP3 H272514 9.014 2.500 10.417 1.9995 1.4533 -0.4023 5314TIP3 OH272515 4.929 7.359 10.410 0.2338 0.8333 0.2603 5314TIP3 H172516 4.856 7.373 10.350 -0.4943 -1.9043 0.3953 5314TIP3 H272517 4.889 7.326 10.491 1.4902 0.7861 0.8999 5315TIP3 OH272518 6.942 7.203 1.140 0.0598 0.6236 -0.1701 5315TIP3 H172519 6.886 7.138 1.182 0.1763 0.6004 -0.0492 5315TIP3 H272520 7.031 7.171 1.154 0.0556 0.1017 -1.2989 5316TIP3 OH272521 1.286 6.142 3.910 0.9091 -0.2406 -0.1264 5316TIP3 H172522 1.371 6.102 3.930 0.5933 -0.1671 1.5242 5316TIP3 H272523 1.307 6.230 3.879 1.4234 0.3601 1.7834 5317TIP3 OH272524 4.060 5.227 4.186 0.0193 -0.0428 -0.0767 5317TIP3 H172525 4.003 5.152 4.176 -0.1291 0.1256 -0.5017 5317TIP3 H272526 4.097 5.218 4.275 0.2632 -0.7917 -0.2483 5318TIP3 OH272527 0.450 3.306 8.774 -0.2519 0.0042 0.1665 5318TIP3 H172528 0.497 3.363 8.714 0.1495 -0.0327 0.4443 5318TIP3 H272529 0.417 3.235 8.719 1.0463 -0.6134 0.1584 5319TIP3 OH272530 8.467 4.963 11.917 -0.4911 0.0448 -0.4353 5319TIP3 H172531 8.503 4.888 11.964 -1.3118 -0.3601 -0.4308 5319TIP3 H272532 8.492 5.039 11.970 -1.2685 -0.3879 0.5957 5320TIP3 OH272533 3.524 11.400 4.191 -0.1585 -0.0929 0.0756 5320TIP3 H172534 3.605 11.440 4.221 0.3647 -0.4058 -0.8795 5320TIP3 H272535 3.511 11.326 4.250 -0.3312 0.5757 0.8978 5321TIP3 OH272536 0.598 4.099 10.542 -0.4676 0.6204 0.4135 5321TIP3 H172537 0.514 4.058 10.560 0.4340 -0.4650 2.4749 5321TIP3 H272538 0.577 4.192 10.528 -2.1376 0.1125 -0.7501 5322TIP3 OH272539 5.857 4.079 8.780 -0.0218 -0.2675 0.1533 5322TIP3 H172540 5.829 4.111 8.694 1.4418 1.2511 0.1846 5322TIP3 H272541 5.816 3.993 8.788 -3.0593 0.9909 -0.5534 5323TIP3 OH272542 7.824 11.180 11.468 -0.0127 0.5482 0.3551 5323TIP3 H172543 7.793 11.164 11.557 0.7982 -1.1763 0.3676 5323TIP3 H272544 7.909 11.222 11.479 1.1540 -1.7210 0.4890 5324TIP3 OH272545 4.390 3.492 11.544 -0.0473 0.2638 -0.0238 5324TIP3 H172546 4.392 3.468 11.636 -1.7560 0.4839 0.1039 5324TIP3 H272547 4.304 3.462 11.513 1.5269 -2.4641 -2.3005 5325TIP3 OH272548 0.649 2.060 8.672 0.2589 0.2260 0.0067 5325TIP3 H172549 0.579 2.120 8.647 0.9824 0.7898 -0.6856 5325TIP3 H272550 0.622 1.975 8.636 -0.3068 0.3256 0.1837 5326TIP3 OH272551 7.754 2.150 11.571 0.0192 -0.1976 0.0258 5326TIP3 H172552 7.836 2.148 11.522 -0.3042 0.3532 -0.5467 5326TIP3 H272553 7.743 2.242 11.596 0.5394 -0.5696 1.7557 5327TIP3 OH272554 11.234 3.655 1.399 -0.0975 0.6499 0.4274 5327TIP3 H172555 11.264 3.576 1.444 1.6609 1.4417 0.7186 5327TIP3 H272556 11.314 3.702 1.376 -1.0691 1.8323 -0.6999 5328TIP3 OH272557 1.706 11.693 12.131 -0.1552 -0.0772 0.3704 5328TIP3 H172558 1.765 11.652 12.068 0.7000 -0.3368 1.3082 5328TIP3 H272559 1.618 11.673 12.099 0.2644 -0.1361 -0.7641 5329TIP3 OH272560 9.035 0.386 1.175 -0.0545 -0.5733 0.2527 5329TIP3 H172561 9.081 0.436 1.107 -1.8157 1.1088 0.1971 5329TIP3 H272562 9.086 0.401 1.255 -0.6562 1.6181 0.2963 5330TIP3 OH272563 3.913 8.327 10.323 0.3347 -0.0887 0.0656 5330TIP3 H172564 3.939 8.243 10.285 2.7410 0.0940 1.0921 5330TIP3 H272565 3.921 8.313 10.417 -1.7977 0.5657 0.3797 5331TIP3 OH272566 9.947 9.855 0.644 -0.2637 0.2312 0.4504 5331TIP3 H172567 10.030 9.859 0.596 -0.8610 -1.3903 -0.8284 5331TIP3 H272568 9.942 9.764 0.674 -1.6262 0.2905 0.4394 5332TIP3 OH272569 8.749 10.305 10.978 -0.7003 -0.3161 -0.1805 5332TIP3 H172570 8.803 10.324 11.055 0.4997 -0.9426 -0.8320 5332TIP3 H272571 8.753 10.385 10.926 0.2243 -0.5979 -0.5652 5333TIP3 OH272572 6.042 2.948 10.763 0.1903 -0.5318 -0.3028 5333TIP3 H172573 6.051 2.887 10.836 0.6069 -0.7987 -0.5754 5333TIP3 H272574 5.985 3.018 10.797 -0.3701 -1.1145 -0.0244 5334TIP3 OH272575 11.344 9.316 11.532 0.5842 -0.2394 -0.0628 5334TIP3 H172576 11.321 9.233 11.574 -0.4760 -0.0895 -0.3264 5334TIP3 H272577 11.439 9.311 11.519 0.3917 -1.8529 -1.0145 5335TIP3 OH272578 11.699 6.197 11.495 -0.0158 -0.2604 -0.1487 5335TIP3 H172579 11.738 6.274 11.537 -0.3839 0.2261 -0.6735 5335TIP3 H272580 11.736 6.197 11.406 0.0329 -0.7293 -0.1316 5336TIP3 OH272581 4.703 0.915 12.791 0.0786 -0.1363 -0.2982 5336TIP3 H172582 4.645 0.987 12.766 -0.5954 0.1435 1.8117 5336TIP3 H272583 4.770 0.956 12.846 -0.5303 -1.1132 1.2473 5337TIP3 OH272584 2.393 1.086 12.302 -0.3715 -0.0598 0.3281 5337TIP3 H172585 2.466 1.095 12.364 -1.3442 1.3376 1.3315 5337TIP3 H272586 2.414 1.147 12.232 -1.1391 1.3033 1.2367 5338TIP3 OH272587 4.830 4.654 2.937 0.5686 0.4634 0.3549 5338TIP3 H172588 4.756 4.615 2.983 0.0548 2.9153 1.7500 5338TIP3 H272589 4.907 4.615 2.978 0.1025 -0.7276 0.1524 5339TIP3 OH272590 7.771 5.334 1.604 -0.0003 0.0465 0.1850 5339TIP3 H172591 7.728 5.342 1.690 1.6533 3.7365 0.8461 5339TIP3 H272592 7.702 5.355 1.541 -1.0578 -2.0298 0.5514 5340TIP3 OH272593 3.447 3.825 1.861 -0.2393 -0.0098 0.6706 5340TIP3 H172594 3.353 3.807 1.872 -0.3255 -0.8287 -1.0379 5340TIP3 H272595 3.489 3.741 1.882 0.0528 0.1635 0.7735 5341TIP3 OH272596 11.083 7.348 12.785 0.2861 -0.5975 -0.1112 5341TIP3 H172597 11.155 7.375 12.842 0.1150 0.4074 -0.3576 5341TIP3 H272598 11.109 7.378 12.698 -1.3265 1.6500 0.1021 5342TIP3 OH272599 8.482 10.380 8.555 -0.3227 0.3846 0.0306 5342TIP3 H172600 8.556 10.423 8.597 0.4394 -0.4592 -0.4226 5342TIP3 H272601 8.407 10.402 8.611 0.4364 0.3866 1.0806 5343TIP3 OH272602 0.920 4.655 12.046 0.2783 -0.7264 0.5766 5343TIP3 H172603 0.886 4.641 12.134 -1.1039 -2.8754 -0.1913 5343TIP3 H272604 1.007 4.615 12.046 0.1047 -1.1102 0.8785 5344TIP3 OH272605 5.884 10.507 10.075 -0.0362 0.3530 -0.0109 5344TIP3 H172606 5.805 10.456 10.057 -0.4655 0.8054 0.5525 5344TIP3 H272607 5.951 10.441 10.092 0.2470 -0.0900 -2.5287 5345TIP3 OH272608 1.754 2.830 11.191 0.2482 0.2375 0.3725 5345TIP3 H172609 1.741 2.758 11.252 -0.1435 2.0695 2.5646 5345TIP3 H272610 1.706 2.903 11.229 0.2165 1.5775 -2.0217 5346TIP3 OH272611 10.057 4.030 9.414 0.3800 -0.1606 -0.2689 5346TIP3 H172612 10.112 4.036 9.336 0.5421 -2.1151 -0.3564 5346TIP3 H272613 9.989 3.968 9.391 -0.1810 0.0218 0.8143 5347TIP3 OH272614 3.016 9.904 0.746 -0.5353 -0.1054 -0.2839 5347TIP3 H172615 3.093 9.855 0.776 0.5050 2.0639 0.8061 5347TIP3 H272616 3.037 9.930 0.657 -0.6031 -0.6567 -0.4640 5348TIP3 OH272617 2.027 9.230 0.596 -0.1212 0.0793 -0.4665 5348TIP3 H172618 1.973 9.167 0.643 -1.6099 1.3130 -0.4173 5348TIP3 H272619 2.004 9.217 0.504 1.2373 -0.9275 -0.6864 5349TIP3 OH272620 9.349 8.275 8.219 -0.2862 0.5320 -0.0012 5349TIP3 H172621 9.444 8.261 8.214 -0.1151 1.5624 0.1789 5349TIP3 H272622 9.336 8.365 8.191 -1.3333 0.1075 -0.9711 5350TIP3 OH272623 5.599 1.372 11.654 -0.4202 0.8209 0.1258 5350TIP3 H172624 5.627 1.444 11.597 -1.4437 1.4796 0.4288 5350TIP3 H272625 5.573 1.302 11.594 0.8877 0.5675 -0.1679 5351TIP3 OH272626 9.199 9.352 11.800 -0.1935 0.7384 0.2438 5351TIP3 H172627 9.118 9.320 11.760 -0.2695 -0.0977 1.0138 5351TIP3 H272628 9.263 9.349 11.729 -0.4463 -0.2138 0.0341 5352TIP3 OH272629 5.445 2.256 3.193 0.1921 0.6209 0.1880 5352TIP3 H172630 5.363 2.221 3.157 0.5745 -0.0943 -0.0132 5352TIP3 H272631 5.473 2.321 3.128 -0.4809 1.2533 0.5197 5353TIP3 OH272632 0.769 1.462 12.391 -0.2667 -0.3049 0.4001 5353TIP3 H172633 0.796 1.496 12.306 0.9947 1.4159 1.4340 5353TIP3 H272634 0.702 1.396 12.370 0.9436 -0.8915 -1.9749 5354TIP3 OH272635 8.678 1.013 12.813 0.7034 0.0451 -0.2303 5354TIP3 H172636 8.639 1.100 12.820 0.8890 0.3875 -2.7186 5354TIP3 H272637 8.657 0.984 12.724 -0.1828 -2.9013 0.8092 5355TIP3 OH272638 10.069 5.604 12.251 0.1150 0.2337 -1.0606 5355TIP3 H172639 10.000 5.645 12.200 -0.4584 0.1043 -0.4119 5355TIP3 H272640 10.110 5.542 12.192 -0.7256 -0.1203 -1.2734 5356TIP3 OH272641 4.957 10.349 1.597 0.0611 0.1944 0.4453 5356TIP3 H172642 5.008 10.274 1.567 -0.5321 -0.0842 0.1244 5356TIP3 H272643 4.922 10.322 1.682 0.1371 0.2439 0.4926 5357TIP3 OH272644 5.810 1.376 10.595 0.2131 -0.2974 -0.1838 5357TIP3 H172645 5.740 1.423 10.642 0.1882 -1.2445 0.7697 5357TIP3 H272646 5.817 1.421 10.511 -1.2518 0.0879 -0.1242 5358TIP3 OH272647 10.003 7.783 3.055 0.3330 0.3837 0.1910 5358TIP3 H172648 9.952 7.726 2.998 -0.8515 0.3922 1.1869 5358TIP3 H272649 9.940 7.814 3.120 1.7432 -0.1465 1.9015 5359TIP3 OH272650 10.547 4.180 0.506 -0.2812 -0.3459 -0.1072 5359TIP3 H172651 10.538 4.259 0.559 1.8240 0.3444 -0.7170 5359TIP3 H272652 10.572 4.112 0.568 -0.4178 -0.1541 0.1613 5360TIP3 OH272653 1.870 5.796 4.320 -0.1461 0.6863 0.1080 5360TIP3 H172654 1.808 5.723 4.310 -0.6376 1.1728 -0.5247 5360TIP3 H272655 1.839 5.843 4.397 1.5890 -1.1003 2.0075 5361TIP3 OH272656 2.284 3.958 11.050 0.2399 -0.1521 -0.0075 5361TIP3 H172657 2.294 3.940 10.957 0.6255 0.6977 -0.1388 5361TIP3 H272658 2.196 3.995 11.058 0.0728 -0.5538 0.0204 5362TIP3 OH272659 1.349 4.848 11.987 -0.3881 0.0772 0.1600 5362TIP3 H172660 1.421 4.821 11.931 -0.1345 0.8729 0.0855 5362TIP3 H272661 1.342 4.779 12.053 0.7000 0.1716 0.3953 5363TIP3 OH272662 11.026 5.235 0.931 0.6244 -0.0093 -0.5121 5363TIP3 H172663 10.948 5.277 0.896 -0.5262 -0.3454 1.4846 5363TIP3 H272664 11.001 5.209 1.020 3.1147 0.1583 0.3076 5364TIP3 OH272665 11.552 9.100 0.098 -0.4548 0.0800 0.0510 5364TIP3 H172666 11.576 9.179 0.146 -1.2367 1.6772 -2.0658 5364TIP3 H272667 11.458 9.107 0.084 -0.2095 -0.1484 -1.9490 5365TIP3 OH272668 9.103 5.475 1.529 -1.3099 0.8546 0.1686 5365TIP3 H172669 9.063 5.514 1.451 0.4992 -1.3600 -2.0355 5365TIP3 H272670 9.033 5.422 1.568 -2.1297 1.6657 -0.1559 5366TIP3 OH272671 1.331 7.741 10.365 0.2936 -0.5601 0.5318 5366TIP3 H172672 1.316 7.734 10.459 -2.7465 -0.5362 0.1457 5366TIP3 H272673 1.261 7.689 10.325 1.7978 -1.0017 -1.7434 5367TIP3 OH272674 3.125 3.548 2.749 -0.2518 -0.4696 -0.2321 5367TIP3 H172675 3.117 3.558 2.654 1.5678 1.7284 -0.2371 5367TIP3 H272676 3.055 3.604 2.785 -1.6810 -2.1850 -0.2106 5368TIP3 OH272677 8.652 3.112 12.742 0.2233 0.3670 0.0923 5368TIP3 H172678 8.641 3.200 12.778 -0.8211 0.1336 0.3731 5368TIP3 H272679 8.744 3.091 12.758 0.7724 1.7973 -0.9002 5369TIP3 OH272680 1.535 8.495 13.146 -0.2778 0.5021 0.1282 5369TIP3 H172681 1.546 8.422 13.084 -0.5012 0.8038 -0.2725 5369TIP3 H272682 1.496 8.455 13.224 -2.3211 0.5045 -0.8227 5370TIP3 OH272683 9.126 5.757 8.769 0.1569 0.2289 0.0605 5370TIP3 H172684 9.039 5.717 8.771 -0.1768 0.9081 2.7071 5370TIP3 H272685 9.186 5.685 8.790 0.0253 0.1702 0.2345 5371TIP3 OH272686 8.635 6.960 10.784 0.3359 0.0112 -0.0942 5371TIP3 H172687 8.641 6.992 10.874 0.6583 0.4350 -0.2583 5371TIP3 H272688 8.569 7.016 10.743 -0.4551 -0.7566 0.1083 5372TIP3 OH272689 5.282 6.104 2.360 -0.8100 0.7270 -0.2060 5372TIP3 H172690 5.339 6.167 2.405 -0.9356 0.1852 0.7439 5372TIP3 H272691 5.196 6.118 2.399 -0.9572 0.3699 -0.4035 5373TIP3 OH272692 2.600 4.647 3.767 -0.1649 0.5970 0.0457 5373TIP3 H172693 2.643 4.712 3.711 1.7326 -0.8902 -0.3341 5373TIP3 H272694 2.671 4.591 3.797 -1.7288 -1.2783 0.4201 5374TIP3 OH272695 1.851 8.931 12.307 -0.9158 -0.0644 0.4335 5374TIP3 H172696 1.886 8.904 12.391 1.2205 1.9184 0.2694 5374TIP3 H272697 1.783 8.866 12.287 -0.9956 -0.9797 3.2997 5375TIP3 OH272698 4.014 10.431 3.591 -0.1882 0.0001 0.1655 5375TIP3 H172699 3.981 10.403 3.506 -0.6510 -0.8108 0.5998 5375TIP3 H272700 4.028 10.350 3.640 1.5845 0.3554 0.3316 5376TIP3 OH272701 7.226 3.770 2.230 -0.5307 0.0444 -0.2147 5376TIP3 H172702 7.204 3.852 2.187 -0.3360 -0.2868 -0.9507 5376TIP3 H272703 7.160 3.708 2.200 -0.0130 -0.3504 -0.5558 5377TIP3 OH272704 11.685 0.902 3.869 0.7465 0.0847 -0.2926 5377TIP3 H172705 11.708 0.809 3.866 -0.2076 -0.1905 0.5127 5377TIP3 H272706 11.758 0.946 3.826 0.1503 -1.2186 -2.8409 5378TIP3 OH272707 9.749 4.678 10.743 0.5158 -0.4566 0.2635 5378TIP3 H172708 9.831 4.682 10.792 0.9442 1.9518 -0.5360 5378TIP3 H272709 9.768 4.621 10.668 1.4433 0.0096 0.1331 5379TIP3 OH272710 0.329 6.508 4.544 0.3515 -0.0197 -0.2122 5379TIP3 H172711 0.328 6.601 4.565 0.6692 0.7373 -3.1621 5379TIP3 H272712 0.395 6.471 4.603 0.5391 1.6816 0.7036 5380TIP3 OH272713 9.929 4.903 8.566 0.0357 0.0658 0.3343 5380TIP3 H172714 9.863 4.847 8.524 0.2083 -0.1043 0.2911 5380TIP3 H272715 9.899 4.910 8.657 0.1812 -0.3551 0.4189 5381TIP3 OH272716 5.908 7.828 0.052 0.5626 0.8723 -0.3324 5381TIP3 H172717 5.865 7.795 -0.027 0.2191 0.0913 0.1607 5381TIP3 H272718 5.842 7.885 0.093 0.0192 -0.2116 0.3490 5382TIP3 OH272719 9.739 10.215 0.175 0.0444 -0.6006 -0.1491 5382TIP3 H172720 9.767 10.138 0.125 1.4085 -0.4646 0.3583 5382TIP3 H272721 9.735 10.286 0.110 -0.7994 -0.9840 -0.5354 5383TIP3 OH272722 11.729 11.146 1.908 0.2839 0.2745 0.3579 5383TIP3 H172723 11.656 11.198 1.874 -0.1957 -0.7813 -0.2858 5383TIP3 H272724 11.707 11.130 1.999 0.0028 0.4540 0.3233 5384TIP3 OH272725 3.537 4.494 9.535 -0.2084 0.0801 -0.1748 5384TIP3 H172726 3.512 4.472 9.445 -0.1788 -0.3340 -0.0864 5384TIP3 H272727 3.614 4.550 9.527 0.0318 -0.2813 -0.3959 5385TIP3 OH272728 3.621 8.646 10.059 -0.2354 -0.5939 0.0967 5385TIP3 H172729 3.640 8.739 10.050 -1.1566 -0.5266 -1.8828 5385TIP3 H272730 3.595 8.634 10.150 3.1497 0.3939 1.3035 5386TIP3 OH272731 3.692 8.349 11.661 -0.1535 -0.3345 0.7218 5386TIP3 H172732 3.702 8.379 11.571 0.1314 0.0275 0.8692 5386TIP3 H272733 3.669 8.427 11.711 -3.1015 -0.9984 0.5439 5387TIP3 OH272734 9.298 4.124 9.757 0.4413 -0.4087 -0.7390 5387TIP3 H172735 9.392 4.114 9.744 0.1230 -3.3144 -1.4077 5387TIP3 H272736 9.272 4.047 9.807 -1.6102 0.3303 -0.5627 5388TIP3 OH272737 9.096 11.319 3.858 0.4515 -0.3713 -0.6813 5388TIP3 H172738 9.033 11.353 3.794 -0.2869 1.5692 0.9734 5388TIP3 H272739 9.178 11.364 3.837 0.0393 0.7880 0.1015 5389TIP3 OH272740 1.902 11.782 1.371 0.4692 0.1720 0.0592 5389TIP3 H172741 1.907 11.812 1.462 -0.5002 0.4272 0.0355 5389TIP3 H272742 1.861 11.696 1.376 0.4531 0.1680 -0.1328 5390TIP3 OH272743 6.365 9.509 9.814 0.4881 -0.0223 -0.4619 5390TIP3 H172744 6.344 9.564 9.889 -0.1902 -0.4399 -0.3301 5390TIP3 H272745 6.335 9.422 9.839 -0.8668 0.0555 -1.6610 5391TIP3 OH272746 8.416 9.500 2.568 -0.5009 -0.7001 0.5224 5391TIP3 H172747 8.339 9.442 2.567 0.9615 -2.8214 -1.7928 5391TIP3 H272748 8.490 9.440 2.568 1.1287 1.1428 -1.5878 5392TIP3 OH272749 5.035 1.266 2.251 0.0458 -0.5362 1.3401 5392TIP3 H172750 5.097 1.325 2.294 0.5653 -1.0547 1.3088 5392TIP3 H272751 4.951 1.285 2.293 0.4724 -0.7758 2.3326 5393TIP3 OH272752 2.960 1.204 4.834 -0.3602 0.1052 -0.9269 5393TIP3 H172753 3.006 1.238 4.757 1.7586 -1.8909 -0.6386 5393TIP3 H272754 3.019 1.223 4.907 -0.7830 -0.9827 -0.2831 5394TIP3 OH272755 3.634 6.746 11.583 0.1323 0.3798 -0.1054 5394TIP3 H172756 3.702 6.679 11.582 0.8954 1.1411 -0.6503 5394TIP3 H272757 3.598 6.746 11.495 0.4953 1.0380 -0.2573 5395TIP3 OH272758 2.024 9.675 1.346 0.2958 0.2866 -0.4384 5395TIP3 H172759 2.027 9.722 1.429 -0.1120 -1.0019 0.3136 5395TIP3 H272760 2.111 9.688 1.308 0.4283 1.0237 0.0916 5396TIP3 OH272761 9.249 7.545 2.494 0.0436 -0.1405 0.2715 5396TIP3 H172762 9.246 7.466 2.548 -2.0833 0.3738 0.9921 5396TIP3 H272763 9.160 7.555 2.461 -0.2996 2.9889 1.8102 5397TIP3 OH272764 0.741 4.518 9.892 0.2793 0.5129 -0.6809 5397TIP3 H172765 0.797 4.455 9.937 -1.3903 1.0928 2.4556 5397TIP3 H272766 0.678 4.464 9.844 0.2678 -0.2032 0.1149 5398TIP3 OH272767 6.916 10.361 3.397 -0.0112 -0.1107 -0.3420 5398TIP3 H172768 6.841 10.303 3.406 -1.0964 1.4900 2.1566 5398TIP3 H272769 6.990 10.304 3.378 -1.7326 -1.7873 -2.4101 5399TIP3 OH272770 7.533 4.308 0.094 -0.4368 -0.1425 0.1474 5399TIP3 H172771 7.597 4.303 0.164 0.1332 1.2757 -0.2420 5399TIP3 H272772 7.575 4.361 0.027 -1.4644 -0.4163 -0.7422 5400TIP3 OH272773 6.191 3.530 1.139 -0.2962 0.1740 0.1345 5400TIP3 H172774 6.224 3.620 1.139 0.3947 -0.0703 -0.1151 5400TIP3 H272775 6.136 3.525 1.217 -1.1288 1.0882 -0.3691 5401TIP3 OH272776 8.877 8.545 3.962 0.4839 -0.5493 0.3272 5401TIP3 H172777 8.864 8.495 4.043 -0.2616 -0.2300 0.4050 5401TIP3 H272778 8.890 8.477 3.895 2.3601 -0.8189 0.8853 5402TIP3 OH272779 7.726 1.230 3.994 0.0966 0.1753 -0.3909 5402TIP3 H172780 7.673 1.309 3.986 -0.2207 -0.1505 -1.6391 5402TIP3 H272781 7.698 1.174 3.922 0.1846 -1.1702 0.5740 5403TIP3 OH272782 8.394 10.473 12.339 -0.2852 0.3397 0.5379 5403TIP3 H172783 8.365 10.405 12.400 -0.2613 -1.1093 -0.9864 5403TIP3 H272784 8.325 10.539 12.341 -0.9945 -0.4080 1.0149 5404TIP3 OH272785 6.075 6.833 12.955 -0.3767 -0.7928 -0.4626 5404TIP3 H172786 6.145 6.898 12.955 -1.6715 0.6795 0.3629 5404TIP3 H272787 6.077 6.795 12.867 -0.1207 1.0131 -1.2848 5405TIP3 OH272788 0.716 0.232 2.001 -0.3794 0.0066 0.0461 5405TIP3 H172789 0.806 0.208 2.024 0.7936 1.2591 -2.7089 5405TIP3 H272790 0.700 0.314 2.048 0.7089 0.8132 -0.9294 5406TIP3 OH272791 11.715 2.951 3.062 0.7218 -0.6790 -0.3275 5406TIP3 H172792 11.641 2.897 3.087 1.2984 -0.9155 0.9169 5406TIP3 H272793 11.677 3.018 3.004 -0.2649 -1.4149 -0.5584 5407TIP3 OH272794 2.727 8.084 11.380 -0.2641 -0.1615 0.2702 5407TIP3 H172795 2.668 8.156 11.356 1.1686 0.2332 -2.5948 5407TIP3 H272796 2.677 8.005 11.360 -0.6979 0.1126 0.2499 5408TIP3 OH272797 1.643 10.367 2.450 0.7816 0.2032 0.3661 5408TIP3 H172798 1.555 10.368 2.487 0.5582 3.3346 0.0765 5408TIP3 H272799 1.667 10.275 2.445 -0.7258 -0.6192 4.5361 5409TIP3 OH272800 6.920 8.955 3.835 -0.3446 -0.0383 0.2016 5409TIP3 H172801 7.007 8.938 3.873 0.1261 1.1812 -0.2975 5409TIP3 H272802 6.906 9.049 3.848 -0.8796 0.0897 -1.1818 5410TIP3 OH272803 0.949 7.651 2.134 0.2527 0.0708 -0.0089 5410TIP3 H172804 1.038 7.653 2.168 -0.1877 3.0654 1.2453 5410TIP3 H272805 0.959 7.645 2.039 1.7143 -0.6710 0.1614 5411TIP3 OH272806 1.289 9.611 11.107 -0.1401 0.0909 -0.1689 5411TIP3 H172807 1.238 9.579 11.181 1.2709 -1.9700 -0.0079 5411TIP3 H272808 1.290 9.539 11.045 1.9051 0.3254 -0.4905 5412TIP3 OH272809 4.886 7.280 3.509 -0.1018 0.0699 -0.0821 5412TIP3 H172810 4.878 7.217 3.581 0.0221 -1.1591 -1.1199 5412TIP3 H272811 4.814 7.258 3.450 0.0465 0.8022 -0.5418 5413TIP3 OH272812 11.143 0.017 9.466 0.0301 0.6216 -0.2227 5413TIP3 H172813 11.159 0.110 9.478 0.5897 0.6072 -0.8524 5413TIP3 H272814 11.230 -0.023 9.461 -0.1956 0.2257 -1.1540 5414TIP3 OH272815 8.346 8.282 0.462 -0.2205 0.5603 0.4024 5414TIP3 H172816 8.271 8.265 0.404 0.5874 2.1258 -1.2170 5414TIP3 H272817 8.403 8.206 0.451 2.1623 2.5973 -4.7543 5415TIP3 OH272818 9.185 0.685 10.710 0.0438 0.0644 0.1525 5415TIP3 H172819 9.193 0.594 10.740 0.6347 -0.3365 -1.1454 5415TIP3 H272820 9.139 0.679 10.626 0.3318 0.9325 -0.0802 5416TIP3 OH272821 0.160 9.982 9.194 0.2949 -0.4644 0.5749 5416TIP3 H172822 0.183 10.053 9.254 -1.4723 0.0019 0.7743 5416TIP3 H272823 0.192 9.903 9.236 -1.7954 -0.2849 2.7423 5417TIP3 OH272824 1.454 10.719 2.130 -0.5060 -0.2506 0.3842 5417TIP3 H172825 1.479 10.655 2.197 0.9957 0.2830 0.3617 5417TIP3 H272826 1.473 10.675 2.047 1.2833 0.4807 0.3762 5418TIP3 OH272827 10.515 2.560 1.443 -0.4565 -0.5924 -0.4406 5418TIP3 H172828 10.513 2.601 1.529 1.3666 -0.2433 -0.5246 5418TIP3 H272829 10.425 2.533 1.427 -0.7917 -0.9345 1.7044 5419TIP3 OH272830 1.399 10.453 12.908 -0.5315 0.5407 0.4946 5419TIP3 H172831 1.468 10.391 12.934 0.5361 1.5306 0.0700 5419TIP3 H272832 1.366 10.487 12.991 0.2276 0.8522 0.6762 5420TIP3 OH272833 3.884 10.319 10.275 -0.5354 -0.2728 0.3221 5420TIP3 H172834 3.884 10.278 10.189 1.1643 -1.3452 0.7873 5420TIP3 H272835 3.833 10.259 10.330 1.5517 -1.6311 0.8913 5421TIP3 OH272836 9.945 7.255 0.854 0.8709 -0.2517 0.3601 5421TIP3 H172837 9.997 7.329 0.884 -1.2219 0.7791 1.6450 5421TIP3 H272838 9.924 7.277 0.763 0.3293 0.7360 0.7057 5422TIP3 OH272839 3.384 9.030 1.172 -0.1114 -0.2821 0.3681 5422TIP3 H172840 3.382 8.940 1.140 -0.0342 -0.4061 0.7018 5422TIP3 H272841 3.442 9.026 1.249 1.2121 0.3575 -0.5541 5423TIP3 OH272842 10.371 0.610 12.578 -0.5090 -0.6482 -0.4665 5423TIP3 H172843 10.330 0.685 12.535 -1.3172 -1.7231 -1.6403 5423TIP3 H272844 10.317 0.535 12.552 -0.2574 -1.5326 1.3822 5424TIP3 OH272845 3.554 8.810 9.339 0.6668 0.5451 0.5696 5424TIP3 H172846 3.533 8.723 9.306 2.2628 0.7220 -1.0372 5424TIP3 H272847 3.588 8.796 9.427 0.3695 -0.3792 0.5404 5425TIP3 OH272848 11.300 8.900 0.018 -0.0812 0.4925 -0.5279 5425TIP3 H172849 11.319 8.807 0.004 -0.9487 0.3143 -0.5943 5425TIP3 H272850 11.307 8.912 0.112 0.4510 0.4613 -0.5583 5426TIP3 OH272851 1.024 2.791 0.603 -0.3306 -0.1854 0.2886 5426TIP3 H172852 1.083 2.738 0.549 -1.9550 -1.3968 -0.3766 5426TIP3 H272853 0.955 2.730 0.630 -1.0366 1.0718 1.4408 5427TIP3 OH272854 10.623 4.274 7.580 -0.5535 0.2412 0.2567 5427TIP3 H172855 10.629 4.213 7.654 0.0469 -1.4754 -1.1489 5427TIP3 H272856 10.673 4.351 7.609 -0.6467 -0.2416 1.7692 5428TIP3 OH272857 7.172 1.514 9.545 -0.7636 -0.2755 -0.3694 5428TIP3 H172858 7.203 1.427 9.520 0.0981 0.2238 -1.0766 5428TIP3 H272859 7.092 1.497 9.595 0.2476 -1.5616 0.9205 5429TIP3 OH272860 5.040 6.045 3.495 0.7868 0.2104 -0.0492 5429TIP3 H172861 5.003 6.048 3.407 0.0391 0.8744 0.2754 5429TIP3 H272862 5.134 6.053 3.482 0.8528 -1.4779 -0.9004 5430TIP3 OH272863 2.734 1.821 8.842 0.3741 -0.3552 -0.3871 5430TIP3 H172864 2.722 1.908 8.805 0.4574 -0.7380 -1.3448 5430TIP3 H272865 2.725 1.761 8.767 0.4515 -1.1600 0.2271 5431TIP3 OH272866 9.646 0.832 9.673 0.4747 -0.1091 0.4533 5431TIP3 H172867 9.589 0.803 9.602 1.1385 -1.5648 0.4865 5431TIP3 H272868 9.587 0.845 9.747 0.1045 -1.0949 0.3450 5432TIP3 OH272869 10.436 6.510 3.199 0.1525 0.3136 -0.3606 5432TIP3 H172870 10.451 6.428 3.245 -0.2112 0.2330 -0.3817 5432TIP3 H272871 10.517 6.559 3.210 0.2483 0.0901 -0.0619 5433TIP3 OH272872 4.465 4.691 10.951 0.0677 0.0798 -0.3404 5433TIP3 H172873 4.419 4.609 10.968 -0.0238 0.2291 0.1708 5433TIP3 H272874 4.435 4.719 10.865 -1.1923 0.4239 0.1854 5434TIP3 OH272875 7.180 0.826 4.382 0.1344 0.4964 -0.0028 5434TIP3 H172876 7.102 0.881 4.383 0.7636 2.0147 -5.0945 5434TIP3 H272877 7.250 0.884 4.415 -0.0299 0.9946 -0.5224 5435TIP3 OH272878 2.208 0.056 12.962 0.1332 0.1715 0.0053 5435TIP3 H172879 2.189 0.049 13.055 1.1635 2.4796 0.4326 5435TIP3 H272880 2.121 0.058 12.920 -0.3353 -1.3122 0.8102 5436TIP3 OH272881 10.292 2.041 12.870 0.0544 -0.6527 -0.2227 5436TIP3 H172882 10.251 2.117 12.912 1.2320 -0.2440 0.2359 5436TIP3 H272883 10.230 2.016 12.801 -1.7519 -1.0961 1.4527 5437TIP3 OH272884 0.481 3.370 12.292 -0.1408 0.6259 0.4427 5437TIP3 H172885 0.463 3.314 12.217 0.5476 -0.6016 1.1536 5437TIP3 H272886 0.440 3.325 12.366 0.0894 1.2575 0.9641 5438TIP3 OH272887 1.779 11.727 2.757 0.0398 0.2857 0.0714 5438TIP3 H172888 1.715 11.669 2.715 -0.9350 0.9801 0.5524 5438TIP3 H272889 1.863 11.683 2.746 -0.5096 -0.6125 -0.6471 5439TIP3 OH272890 5.669 6.722 0.637 -0.4074 -0.4259 0.0766 5439TIP3 H172891 5.578 6.698 0.655 -1.8360 2.8491 -1.9151 5439TIP3 H272892 5.690 6.679 0.554 -0.2065 -0.9184 0.3750 5440TIP3 OH272893 5.019 9.343 0.647 0.1760 0.0299 -0.2726 5440TIP3 H172894 5.102 9.326 0.601 -0.2099 0.3258 -1.1086 5440TIP3 H272895 4.952 9.325 0.581 -0.3876 0.6664 0.1251 5441TIP3 OH272896 8.362 2.962 8.558 0.0540 0.6828 0.5908 5441TIP3 H172897 8.405 2.963 8.643 -0.8694 -0.0294 1.0708 5441TIP3 H272898 8.432 2.938 8.496 0.3078 -0.6944 1.3870 5442TIP3 OH272899 4.773 5.225 9.092 0.1217 -0.2649 0.8258 5442TIP3 H172900 4.736 5.139 9.072 0.2195 0.0570 -0.9511 5442TIP3 H272901 4.752 5.278 9.015 0.4514 1.1814 1.6949 5443TIP3 OH272902 2.531 4.486 10.930 -0.3043 -0.3047 0.0252 5443TIP3 H172903 2.466 4.428 10.970 -0.6798 -1.0007 -1.5221 5443TIP3 H272904 2.597 4.427 10.896 0.8662 0.3724 1.0425 5444TIP3 OH272905 8.205 6.706 10.638 0.6881 -0.1806 0.2460 5444TIP3 H172906 8.183 6.799 10.640 0.7820 -0.1261 -0.6781 5444TIP3 H272907 8.176 6.676 10.552 -0.5979 -1.3344 1.0407 5445TIP3 OH272908 1.024 1.269 12.284 0.1399 0.7195 0.6056 5445TIP3 H172909 1.027 1.351 12.334 2.5921 1.5090 -0.6677 5445TIP3 H272910 1.114 1.256 12.254 -0.6056 -1.3678 -0.9762 5446TIP3 OH272911 2.361 6.622 10.761 0.2789 0.1930 0.0337 5446TIP3 H172912 2.357 6.585 10.849 -0.1968 -1.7657 -0.7396 5446TIP3 H272913 2.439 6.581 10.722 -1.1497 -1.3287 -1.3784 5447TIP3 OH272914 1.640 1.141 12.236 -0.8629 -0.5326 -0.4809 5447TIP3 H172915 1.726 1.103 12.219 0.7621 0.4454 4.0054 5447TIP3 H272916 1.592 1.072 12.282 -0.1651 0.6579 2.2166 5448TIP3 OH272917 2.437 4.047 0.239 -0.4731 -0.1390 0.4512 5448TIP3 H172918 2.378 3.972 0.242 -0.7854 0.1087 0.5733 5448TIP3 H272919 2.516 4.014 0.196 -0.7919 -0.4138 0.0709 5449TIP3 OH272920 1.236 2.450 12.430 -0.2434 0.2793 0.0722 5449TIP3 H172921 1.172 2.386 12.398 -0.5098 0.6698 -0.1797 5449TIP3 H272922 1.319 2.401 12.432 -0.1243 0.3377 -1.6451 5450TIP3 OH272923 9.676 4.463 12.782 -0.0416 0.2287 -0.6913 5450TIP3 H172924 9.675 4.484 12.875 -2.2106 -1.7228 -0.1908 5450TIP3 H272925 9.713 4.375 12.777 0.3433 0.4284 -1.7220 5451TIP3 OH272926 4.063 4.711 4.512 -0.1984 0.5084 0.8077 5451TIP3 H172927 4.058 4.781 4.577 0.3494 0.6331 0.7145 5451TIP3 H272928 4.150 4.673 4.523 -0.3280 0.1327 0.5591 5452TIP3 OH272929 11.133 3.803 0.246 0.3388 0.2773 0.2538 5452TIP3 H172930 11.079 3.883 0.247 -1.6118 -0.9568 0.1320 5452TIP3 H272931 11.189 3.814 0.169 -0.1274 1.3981 0.0470 5453TIP3 OH272932 2.153 5.664 2.195 -0.9109 -0.2598 -0.3328 5453TIP3 H172933 2.197 5.605 2.132 0.6041 0.7171 -0.2353 5453TIP3 H272934 2.203 5.745 2.191 -0.3121 -0.3796 2.6728 5454TIP3 OH272935 9.459 0.376 10.706 0.1079 -0.4772 0.4498 5454TIP3 H172936 9.389 0.351 10.646 -0.2075 0.4607 0.4141 5454TIP3 H272937 9.540 0.357 10.657 -0.1191 2.3593 -1.2553 5455TIP3 OH272938 8.750 8.830 12.662 0.2843 -0.3974 -0.1857 5455TIP3 H172939 8.694 8.783 12.600 -0.2205 0.0537 -0.0748 5455TIP3 H272940 8.794 8.897 12.609 3.1299 -2.6343 -0.9554 5456TIP3 OH272941 2.748 3.852 1.584 -0.0308 0.1972 -0.2517 5456TIP3 H172942 2.797 3.777 1.617 -0.5279 0.4369 1.1023 5456TIP3 H272943 2.743 3.912 1.659 0.3497 1.5847 -1.2997 5457TIP3 OH272944 5.247 1.253 4.411 -0.4830 0.8547 -0.0119 5457TIP3 H172945 5.190 1.317 4.369 -0.4355 0.1733 -1.1466 5457TIP3 H272946 5.204 1.169 4.397 1.7346 0.0186 -2.7587 5458TIP3 OH272947 11.728 5.755 10.787 -0.2718 -0.6097 0.7843 5458TIP3 H172948 11.698 5.679 10.838 2.5668 -1.2704 1.6912 5458TIP3 H272949 11.807 5.784 10.833 0.1217 1.3528 -0.9944 5459TIP3 OH272950 2.108 2.236 2.928 0.2536 -0.0611 0.5420 5459TIP3 H172951 2.148 2.169 2.873 0.4206 -0.5836 1.2843 5459TIP3 H272952 2.138 2.319 2.891 1.3705 -0.4253 0.5917 5460TIP3 OH272953 10.304 7.339 8.563 0.1717 -0.2240 0.6931 5460TIP3 H172954 10.236 7.400 8.588 -0.2669 -0.2688 -0.3211 5460TIP3 H272955 10.289 7.323 8.470 1.2499 -0.6360 0.5665 5461TIP3 OH272956 2.250 7.338 2.226 0.5120 -0.1052 0.2351 5461TIP3 H172957 2.209 7.377 2.302 0.6245 1.1167 -0.3096 5461TIP3 H272958 2.330 7.297 2.260 0.6187 0.5233 0.7530 5462TIP3 OH272959 1.840 1.261 0.481 -0.6431 0.2039 -0.0667 5462TIP3 H172960 1.775 1.223 0.422 0.0831 0.9281 -1.3707 5462TIP3 H272961 1.816 1.354 0.486 0.8121 0.6954 -1.3493 5463TIP3 OH272962 5.897 5.202 9.731 -0.3453 -0.4892 0.0742 5463TIP3 H172963 5.968 5.178 9.791 -0.3069 1.8207 1.0261 5463TIP3 H272964 5.823 5.221 9.788 -1.4051 -1.6324 -0.8504 5464TIP3 OH272965 1.668 10.943 0.592 0.9835 -0.3223 -0.0165 5464TIP3 H172966 1.576 10.917 0.584 0.6823 0.6997 -0.0853 5464TIP3 H272967 1.692 10.917 0.681 -0.5574 2.7467 1.4693 5465TIP3 OH272968 8.012 1.296 1.475 0.3418 -0.2832 -0.0587 5465TIP3 H172969 8.045 1.289 1.564 -2.3337 -2.1580 0.9018 5465TIP3 H272970 7.921 1.324 1.485 0.7908 2.5219 -2.4387 5466TIP3 OH272971 2.553 7.709 1.831 -0.2019 0.5470 -0.2634 5466TIP3 H172972 2.467 7.735 1.864 -0.9000 0.2820 -1.7898 5466TIP3 H272973 2.541 7.701 1.737 1.4412 0.2328 -0.4739 5467TIP3 OH272974 10.876 5.974 11.233 -0.2677 -0.3090 0.0440 5467TIP3 H172975 10.838 6.012 11.312 -1.4441 -0.5942 -0.3736 5467TIP3 H272976 10.932 6.043 11.198 -2.2838 1.0606 -0.6552 5468TIP3 OH272977 5.291 8.735 1.877 -0.1951 0.5076 -0.1338 5468TIP3 H172978 5.230 8.731 1.951 0.9702 1.0685 0.8911 5468TIP3 H272979 5.278 8.652 1.831 -0.9213 0.1273 0.7203 5469TIP3 OH272980 4.181 5.084 2.947 -0.3570 0.0690 -0.0131 5469TIP3 H172981 4.166 5.083 2.852 -0.6781 -2.2053 0.0011 5469TIP3 H272982 4.235 5.161 2.962 -0.8611 0.8608 -1.9439 5470TIP3 OH272983 7.480 5.046 3.407 0.2391 0.0314 -0.5149 5470TIP3 H172984 7.561 5.063 3.358 -0.7929 0.4290 -2.1561 5470TIP3 H272985 7.436 5.131 3.410 0.1377 -0.0573 0.8873 5471TIP3 OH272986 9.520 2.132 10.399 -0.1512 -0.0937 0.5885 5471TIP3 H172987 9.486 2.137 10.488 -0.0629 -0.2542 0.6324 5471TIP3 H272988 9.615 2.126 10.411 -0.2124 -1.5952 0.5507 5472TIP3 OH272989 5.806 3.178 2.278 0.1530 -0.0808 0.0915 5472TIP3 H172990 5.894 3.210 2.263 -0.2792 0.3261 -1.8602 5472TIP3 H272991 5.809 3.085 2.254 0.0395 -0.0569 -0.0161 5473TIP3 OH272992 5.278 2.985 3.127 -0.2389 0.0756 0.1253 5473TIP3 H172993 5.217 3.020 3.192 1.2816 -0.9709 2.2435 5473TIP3 H272994 5.267 2.890 3.131 0.6371 -0.0622 -0.3480 5474TIP3 OH272995 7.958 5.225 0.843 -0.2968 -0.7792 0.5820 5474TIP3 H172996 8.034 5.175 0.876 -0.6629 -0.3283 2.1799 5474TIP3 H272997 7.891 5.214 0.910 -1.4596 -0.6577 -0.5226 5475TIP3 OH272998 5.023 2.098 2.275 0.0676 0.2500 0.0307 5475TIP3 H172999 5.001 2.008 2.251 1.9874 0.1365 -1.5377 5475TIP3 H273000 5.000 2.150 2.197 0.9699 0.7903 0.1133 5476TIP3 OH273001 1.765 6.609 11.433 0.0315 -0.3664 -0.3131 5476TIP3 H173002 1.792 6.629 11.522 0.1175 -1.3885 -0.1061 5476TIP3 H273003 1.812 6.529 11.410 -2.6024 -2.1489 0.0187 5477TIP3 OH273004 5.169 4.320 12.256 0.7796 0.0778 0.2162 5477TIP3 H173005 5.133 4.277 12.179 -0.3158 -1.6555 1.5945 5477TIP3 H273006 5.111 4.394 12.273 -0.4088 -0.9150 0.6674 5478TIP3 OH273007 10.310 1.367 1.908 0.3440 0.6330 0.1980 5478TIP3 H173008 10.278 1.375 1.818 1.7844 -0.1779 -0.4130 5478TIP3 H273009 10.232 1.383 1.962 -0.9608 -0.5826 -1.2080 5479TIP3 OH273010 1.857 6.516 4.095 -0.0728 -0.0392 -0.2479 5479TIP3 H173011 1.782 6.574 4.106 -0.1296 -0.4504 1.7543 5479TIP3 H273012 1.833 6.436 4.142 1.1067 -0.6622 -0.6706 5480TIP3 OH273013 2.586 4.418 2.132 -0.1536 -0.2700 0.5165 5480TIP3 H173014 2.595 4.347 2.195 0.0320 1.7560 2.9362 5480TIP3 H273015 2.501 4.458 2.153 -0.0223 0.5582 -0.4422 5481TIP3 OH273016 9.281 10.341 2.401 -0.2095 0.1987 -0.5714 5481TIP3 H173017 9.303 10.263 2.350 1.2977 0.0531 0.2400 5481TIP3 H273018 9.365 10.372 2.436 -0.7398 2.2736 -0.9653 5482TIP3 OH273019 6.413 7.543 9.088 -0.2087 0.0717 -0.3141 5482TIP3 H173020 6.421 7.490 9.167 0.8872 -2.4789 -2.0052 5482TIP3 H273021 6.494 7.593 9.083 0.0074 -0.2580 -0.1304 5483TIP3 OH273022 2.392 5.349 13.067 0.0768 0.5093 -0.4617 5483TIP3 H173023 2.387 5.420 13.132 0.6604 1.7106 -1.6672 5483TIP3 H273024 2.305 5.348 13.027 0.0138 0.4365 -0.3218 5484TIP3 OH273025 9.481 3.623 12.274 -0.0413 -0.8079 0.4345 5484TIP3 H173026 9.570 3.644 12.246 -0.3704 0.3004 0.1785 5484TIP3 H273027 9.438 3.708 12.282 -2.2032 -1.3995 -3.1106 5485TIP3 OH273028 0.366 4.782 9.051 -0.2821 -0.8656 -0.4754 5485TIP3 H173029 0.448 4.827 9.070 -1.8297 1.4663 1.2639 5485TIP3 H273030 0.344 4.736 9.132 -0.5520 -1.7879 -1.0518 5486TIP3 OH273031 0.802 6.743 3.822 -0.9536 -0.9120 0.4108 5486TIP3 H173032 0.735 6.781 3.765 -0.3559 -0.8355 -0.2527 5486TIP3 H273033 0.817 6.808 3.890 0.3553 0.2598 -0.9386 5487TIP3 OH273034 8.611 5.839 3.405 0.0110 -0.0062 -0.1431 5487TIP3 H173035 8.545 5.884 3.352 -0.5628 -1.5005 -0.7551 5487TIP3 H273036 8.695 5.871 3.372 -0.3849 1.0894 -0.1154 5488TIP3 OH273037 8.450 5.383 13.166 -0.4360 -0.5721 -0.0874 5488TIP3 H173038 8.494 5.333 13.235 2.6357 0.1178 -1.3655 5488TIP3 H273039 8.496 5.358 13.086 0.4367 3.2329 -0.9894 5489TIP3 OH273040 3.662 6.014 2.311 0.2297 -0.7431 -0.2986 5489TIP3 H173041 3.732 5.949 2.300 0.8467 -0.2707 0.7370 5489TIP3 H273042 3.621 5.992 2.395 0.7183 0.4336 0.2772 5490TIP3 OH273043 0.345 3.602 12.305 -0.0112 0.2479 -0.5324 5490TIP3 H173044 0.384 3.648 12.379 -0.0749 -1.3337 0.5098 5490TIP3 H273045 0.396 3.522 12.295 -0.6414 -0.0554 -1.5614 5491TIP3 OH273046 11.398 11.727 3.569 0.6505 -0.0802 0.3014 5491TIP3 H173047 11.480 11.709 3.616 0.1284 -0.1980 1.1872 5491TIP3 H273048 11.353 11.792 3.622 0.3289 0.2690 -0.3798 5492TIP3 OH273049 4.531 9.079 3.912 -0.1634 -0.0652 0.0115 5492TIP3 H173050 4.502 9.030 3.988 -1.1935 0.7586 0.1775 5492TIP3 H273051 4.571 9.159 3.948 -1.4531 0.7511 -0.2906 5493TIP3 OH273052 7.229 4.053 8.335 -0.7486 0.5510 -0.2356 5493TIP3 H173053 7.284 4.127 8.361 1.4195 -1.1255 0.2399 5493TIP3 H273054 7.166 4.090 8.272 1.3204 2.4753 -1.2978 5494TIP3 OH273055 11.055 5.024 2.785 -0.2319 0.0031 -0.2259 5494TIP3 H173056 10.966 5.034 2.819 0.4634 2.3438 1.1231 5494TIP3 H273057 11.066 5.097 2.725 1.4951 1.2254 1.4439 5495TIP3 OH273058 5.981 6.947 10.107 -0.1857 0.0723 -0.3637 5495TIP3 H173059 6.006 6.874 10.164 -0.9271 -0.1146 -0.2682 5495TIP3 H273060 5.953 6.905 10.026 0.7057 0.3283 -0.8174 5496TIP3 OH273061 9.220 8.396 3.260 0.2022 -0.5069 -0.5304 5496TIP3 H173062 9.236 8.373 3.352 -0.9213 0.8302 0.0331 5496TIP3 H273063 9.153 8.334 3.231 -0.2103 -0.2479 -0.1270 5497TIP3 OH273064 1.519 3.715 9.806 -0.3384 0.2983 -0.3431 5497TIP3 H173065 1.581 3.775 9.764 1.0954 -1.3784 -0.7305 5497TIP3 H273066 1.516 3.639 9.749 -1.9924 -0.1038 0.2149 5498TIP3 OH273067 8.937 9.215 8.519 0.4443 -0.1870 0.2043 5498TIP3 H173068 8.993 9.206 8.442 0.4848 0.4027 0.1596 5498TIP3 H273069 8.853 9.178 8.493 1.0096 -1.8018 0.5219 5499TIP3 OH273070 0.732 7.004 12.951 0.0620 0.1431 -0.0696 5499TIP3 H173071 0.821 6.983 12.923 0.1541 1.9846 -1.3668 5499TIP3 H273072 0.677 6.937 12.909 0.6390 0.2838 -1.0785 5500TIP3 OH273073 4.707 10.515 13.064 0.3244 0.5331 0.2893 5500TIP3 H173074 4.735 10.424 13.052 0.2721 0.7003 -1.2890 5500TIP3 H273075 4.616 10.509 13.091 0.5317 0.1190 0.9458 5501TIP3 OH273076 9.815 0.472 1.058 -0.0948 0.1486 0.5028 5501TIP3 H173077 9.724 0.479 1.029 -0.1623 1.5533 0.9608 5501TIP3 H273078 9.829 0.379 1.072 -1.2636 -0.1541 -0.1997 5502TIP3 OH273079 3.023 7.978 4.361 0.4489 0.6883 0.2343 5502TIP3 H173080 3.001 7.887 4.378 0.5494 0.6101 -0.0661 5502TIP3 H273081 3.061 8.009 4.443 -0.0535 0.6061 0.5070 5503TIP3 OH273082 4.488 11.681 10.325 -0.0813 -0.1094 -0.3292 5503TIP3 H173083 4.464 11.711 10.238 -0.5654 -1.6453 -0.7654 5503TIP3 H273084 4.478 11.757 10.381 -0.0536 0.8276 -1.5563 5504TIP3 OH273085 4.835 4.171 4.196 -0.3405 -0.1114 -0.2678 5504TIP3 H173086 4.769 4.157 4.263 0.0686 1.2516 0.4591 5504TIP3 H273087 4.788 4.210 4.123 -0.4696 0.1171 -0.0615 5505TIP3 OH273088 4.666 0.167 12.517 -0.0097 0.2853 -0.3683 5505TIP3 H173089 4.628 0.253 12.535 1.6955 0.7422 1.4342 5505TIP3 H273090 4.611 0.130 12.448 -0.2669 3.1859 -1.8740 5506TIP3 OH273091 7.225 0.262 11.340 -0.1511 -0.3991 0.1416 5506TIP3 H173092 7.241 0.351 11.309 1.6059 -0.5339 0.5853 5506TIP3 H273093 7.294 0.246 11.404 -2.0225 -1.1574 2.0580 5507TIP3 OH273094 11.509 6.797 7.926 0.4168 -0.5547 0.4016 5507TIP3 H173095 11.556 6.761 8.002 -0.1833 0.3909 1.2435 5507TIP3 H273096 11.417 6.780 7.945 0.2808 -0.6216 -0.2921 5508TIP3 OH273097 8.735 1.288 2.977 -0.3788 -0.2712 -0.0937 5508TIP3 H173098 8.640 1.290 2.984 -0.4184 2.1473 -0.4256 5508TIP3 H273099 8.767 1.310 3.064 -0.2760 2.3404 -0.6968 5509TIP3 OH273100 0.890 8.001 10.143 0.3982 -0.4816 -0.4975 5509TIP3 H173101 0.799 8.030 10.137 1.1604 2.0472 -0.7940 5509TIP3 H273102 0.914 8.017 10.234 0.6095 -0.9456 -0.4699 5510TIP3 OH273103 5.767 2.828 10.098 -0.3734 0.8887 -0.0177 5510TIP3 H173104 5.671 2.828 10.099 -0.4117 -0.9394 1.1264 5510TIP3 H273105 5.790 2.779 10.019 -0.3992 0.8131 0.0209 5511TIP3 OH273106 10.020 6.396 0.794 -0.1524 -0.1779 0.1230 5511TIP3 H173107 9.976 6.480 0.776 1.6764 0.7554 -0.1728 5511TIP3 H273108 9.994 6.374 0.883 0.3827 1.4036 0.7087 5512TIP3 OH273109 4.804 8.485 2.892 -0.3295 -0.3707 0.0361 5512TIP3 H173110 4.770 8.512 2.807 -0.9630 -0.4466 0.2602 5512TIP3 H273111 4.753 8.535 2.955 -0.3647 -0.8430 0.3898 5513TIP3 OH273112 4.934 11.809 2.172 0.2106 0.0675 0.5226 5513TIP3 H173113 4.932 11.713 2.174 4.7392 -0.2443 0.8330 5513TIP3 H273114 5.005 11.830 2.111 -0.4005 3.2318 0.7529 5514TIP3 OH273115 3.037 5.263 10.721 -0.3212 -0.3587 0.7174 5514TIP3 H173116 3.123 5.305 10.721 1.0276 -2.8832 1.4936 5514TIP3 H273117 2.999 5.284 10.636 1.3340 0.3552 0.1227 5515TIP3 OH273118 5.383 6.017 11.771 -0.0463 -0.7651 -0.2086 5515TIP3 H173119 5.294 6.052 11.762 -0.6612 -2.5357 -1.6607 5515TIP3 H273120 5.372 5.937 11.822 0.7849 -0.7828 -0.0416 5516TIP3 OH273121 10.257 2.692 2.562 0.2996 0.3178 0.2720 5516TIP3 H173122 10.330 2.708 2.623 -0.2616 1.6871 0.6027 5516TIP3 H273123 10.270 2.756 2.492 -0.3648 0.2962 0.1281 5517TIP3 OH273124 3.104 2.185 4.087 -0.0516 -0.7200 -0.1225 5517TIP3 H173125 3.158 2.257 4.118 -0.0039 -1.2083 0.9406 5517TIP3 H273126 3.136 2.108 4.133 0.2489 -1.5411 -1.6359 5518TIP3 OH273127 7.242 9.376 5.253 0.2899 0.0056 -0.1185 5518TIP3 H173128 7.218 9.377 5.346 -1.2061 -0.3311 -0.4672 5518TIP3 H273129 7.172 9.325 5.211 1.4523 -0.6850 -1.3015 5519TIP3 OH273130 2.328 9.672 9.902 -0.5490 0.7001 0.8421 5519TIP3 H173131 2.405 9.622 9.874 -0.3432 1.6863 -0.5107 5519TIP3 H273132 2.363 9.736 9.964 -0.4506 0.5321 0.9626 5520TIP3 OH273133 1.190 11.536 12.679 -0.3197 0.5019 0.4067 5520TIP3 H173134 1.155 11.615 12.638 -0.3233 -0.3415 -1.3140 5520TIP3 H273135 1.275 11.522 12.637 -0.4789 -0.5987 0.4175 5521TIP3 OH273136 9.992 11.434 1.771 0.0840 0.0563 0.2889 5521TIP3 H173137 9.950 11.511 1.808 0.1575 0.0322 0.4232 5521TIP3 H273138 9.937 11.411 1.696 0.2266 0.4098 0.0767 5522TIP3 OH273139 1.649 0.308 4.027 0.1596 -0.0615 0.3043 5522TIP3 H173140 1.564 0.343 4.052 -0.5080 -0.6818 -1.0079 5522TIP3 H273141 1.688 0.276 4.109 0.0914 2.1785 1.2783 5523TIP3 OH273142 2.305 11.297 8.815 0.2412 0.2031 0.2726 5523TIP3 H173143 2.243 11.294 8.742 -1.4212 0.7506 1.5935 5523TIP3 H273144 2.391 11.301 8.773 -0.5904 -0.5400 -1.6330 5524TIP3 OH273145 10.230 3.603 0.715 -0.6064 0.3544 0.8320 5524TIP3 H173146 10.137 3.619 0.696 -0.7424 1.0030 1.9966 5524TIP3 H273147 10.240 3.508 0.703 -0.7756 0.5948 -1.9068 5525TIP3 OH273148 9.021 2.685 12.639 -0.4965 0.2876 0.3207 5525TIP3 H173149 9.013 2.623 12.566 -0.0803 0.7849 -0.1636 5525TIP3 H273150 9.057 2.764 12.598 2.2602 -0.2549 1.4916 5526TIP3 OH273151 0.186 9.794 2.787 0.2028 0.0771 0.1123 5526TIP3 H173152 0.237 9.815 2.864 -1.6722 0.6624 1.2691 5526TIP3 H273153 0.152 9.706 2.803 -0.4180 0.3073 0.1082 5527TIP3 OH273154 1.313 0.948 0.817 -0.5662 0.3498 0.0935 5527TIP3 H173155 1.381 1.012 0.837 0.6572 -1.1418 0.8435 5527TIP3 H273156 1.354 0.863 0.830 -1.5041 -0.7019 -2.9209 5528TIP3 OH273157 4.497 4.013 9.043 0.1794 0.0352 -0.3154 5528TIP3 H173158 4.537 4.084 9.093 0.1546 0.6671 -1.1688 5528TIP3 H273159 4.413 3.996 9.086 0.2636 0.3997 -0.0077 5529TIP3 OH273160 0.827 6.194 10.963 0.0145 0.1626 0.2422 5529TIP3 H173161 0.808 6.242 10.882 -0.9918 -1.8919 -0.8064 5529TIP3 H273162 0.769 6.235 11.028 -0.5772 0.5950 -0.5343 5530TIP3 OH273163 10.009 0.473 11.777 0.2577 -0.3038 0.1212 5530TIP3 H173164 10.048 0.558 11.796 1.0826 -0.9992 1.6861 5530TIP3 H273165 9.916 0.491 11.765 0.2496 0.6908 1.4663 5531TIP3 OH273166 7.383 1.429 4.466 0.9561 -0.2517 -0.5952 5531TIP3 H173167 7.331 1.472 4.398 3.1339 0.4762 -1.8887 5531TIP3 H273168 7.355 1.472 4.547 -2.5676 -1.9528 -0.6879 5532TIP3 OH273169 10.823 1.315 4.022 -0.7185 -0.2767 -0.0326 5532TIP3 H173170 10.826 1.250 4.093 -0.8955 1.3455 1.5445 5532TIP3 H273171 10.730 1.333 4.011 -0.5939 1.6750 1.5232 5533TIP3 OH273172 7.185 10.989 11.905 -0.2987 -0.4022 -0.1758 5533TIP3 H173173 7.176 10.944 11.990 -0.2034 2.0127 1.2019 5533TIP3 H273174 7.131 10.938 11.845 -3.1299 -0.3386 2.1113 5534TIP3 OH273175 8.481 1.229 2.998 -0.3016 0.2688 -0.2355 5534TIP3 H173176 8.424 1.260 2.928 0.7049 -0.2337 -1.3036 5534TIP3 H273177 8.475 1.133 2.993 -0.3067 0.2269 0.4475 5535TIP3 OH273178 8.095 5.756 4.153 -0.5543 -0.1615 0.0666 5535TIP3 H173179 8.166 5.814 4.181 1.3050 -1.8269 -0.9685 5535TIP3 H273180 8.127 5.668 4.172 -2.0971 -0.9887 -0.9817 5536TIP3 OH273181 7.274 4.350 11.075 0.5779 0.3282 -0.3040 5536TIP3 H173182 7.328 4.290 11.022 -0.4301 0.2832 -1.3104 5536TIP3 H273183 7.244 4.296 11.148 0.2127 -0.2333 -0.8539 5537TIP3 OH273184 3.063 9.120 1.985 0.1827 -0.1066 0.8363 5537TIP3 H173185 3.016 9.194 2.021 -0.3753 -0.0841 0.0717 5537TIP3 H273186 3.125 9.158 1.923 -1.3677 -0.3730 -0.9456 5538TIP3 OH273187 3.754 0.540 0.446 -0.1138 0.1497 -0.2461 5538TIP3 H173188 3.812 0.482 0.397 -0.9848 -0.1665 -0.9212 5538TIP3 H273189 3.666 0.520 0.414 -0.6495 0.3578 1.0277 5539TIP3 OH273190 0.140 2.876 9.290 0.3563 -0.6432 -0.0129 5539TIP3 H173191 0.173 2.789 9.312 1.0554 -0.7308 -1.3214 5539TIP3 H273192 0.196 2.936 9.338 -0.0602 -0.9059 0.8134 5540TIP3 OH273193 7.751 5.375 10.350 -0.0752 0.3097 0.1167 5540TIP3 H173194 7.763 5.458 10.396 2.0918 0.7748 -1.1363 5540TIP3 H273195 7.725 5.313 10.419 -0.9587 1.8311 1.2084 5541TIP3 OH273196 4.291 2.940 10.636 0.4105 -0.0027 -0.2772 5541TIP3 H173197 4.383 2.915 10.633 0.8946 1.6100 -0.0548 5541TIP3 H273198 4.285 3.001 10.710 -0.8336 -0.0490 -0.3120 5542TIP3 OH273199 6.564 1.931 10.412 -0.6320 0.1500 0.5715 5542TIP3 H173200 6.639 1.977 10.375 0.3923 -0.9677 1.1611 5542TIP3 H273201 6.489 1.985 10.389 0.3888 1.5281 0.3174 5543TIP3 OH273202 4.934 4.373 10.654 -0.0537 0.5170 -0.2416 5543TIP3 H173203 4.991 4.387 10.578 0.3427 -1.3165 -0.3222 5543TIP3 H273204 4.913 4.280 10.652 -2.8022 1.0235 -0.0083 5544TIP3 OH273205 2.880 5.748 3.027 0.4502 0.6058 0.0145 5544TIP3 H173206 2.939 5.730 2.953 -0.6813 0.0690 -0.7894 5544TIP3 H273207 2.863 5.662 3.065 1.0883 0.8895 0.9779 5545TIP3 OH273208 5.004 4.107 1.729 -0.4404 0.0221 -0.1079 5545TIP3 H173209 4.967 4.056 1.801 -0.6164 1.3496 0.7698 5545TIP3 H273210 5.008 4.045 1.656 -0.1601 -1.3884 1.0497 5546TIP3 OH273211 9.106 10.027 4.080 -0.1994 -0.0191 -0.2431 5546TIP3 H173212 9.137 9.937 4.091 -1.0418 -0.5718 -1.9270 5546TIP3 H273213 9.010 10.019 4.078 -0.2850 0.9236 -0.3181 5547TIP3 OH273214 1.182 5.290 0.855 -0.8740 0.2466 -0.1712 5547TIP3 H173215 1.166 5.362 0.917 -0.5150 0.6691 -0.5602 5547TIP3 H273216 1.247 5.325 0.794 -0.8333 -0.3490 -0.4768 5548TIP3 OH273217 1.129 9.038 10.623 -0.4815 -0.2098 -0.3009 5548TIP3 H173218 1.208 8.985 10.616 -0.6624 -0.3636 -1.3671 5548TIP3 H273219 1.156 9.116 10.671 -0.0494 -0.9349 0.6825 5549TIP3 OH273220 1.029 5.719 3.152 -0.1033 0.5741 -0.9370 5549TIP3 H173221 0.941 5.683 3.141 -0.3763 1.6241 -2.4791 5549TIP3 H273222 1.018 5.812 3.133 1.3050 0.7578 -0.9002 5550TIP3 OH273223 0.749 9.842 12.693 0.2827 -0.4502 0.0248 5550TIP3 H173224 0.688 9.864 12.763 0.9972 1.2295 0.1733 5550TIP3 H273225 0.764 9.925 12.648 1.8879 -0.9669 -0.4513 5551TIP3 OH273226 2.299 10.016 8.888 -0.3125 0.3273 0.4712 5551TIP3 H173227 2.369 10.071 8.853 -0.9248 1.8811 1.5226 5551TIP3 H273228 2.252 9.984 8.811 1.2240 -0.3242 -0.2289 5552TIP3 OH273229 7.884 4.043 2.480 -0.3885 -0.3044 0.4557 5552TIP3 H173230 7.810 4.077 2.431 -2.2309 -2.9558 1.1794 5552TIP3 H273231 7.890 4.098 2.558 -1.7117 -0.1571 0.4659 5553TIP3 OH273232 10.751 2.152 11.928 -0.4326 -0.1849 -0.2663 5553TIP3 H173233 10.694 2.222 11.959 0.2624 -0.4537 1.7265 5553TIP3 H273234 10.812 2.196 11.868 0.6696 1.1970 1.7602 5554TIP3 OH273235 1.406 4.709 2.514 -0.1137 0.6592 -0.1744 5554TIP3 H173236 1.380 4.718 2.605 2.0240 -0.2875 0.5896 5554TIP3 H273237 1.350 4.772 2.467 -1.4900 0.9285 1.6985 5555TIP3 OH273238 8.407 9.360 4.009 -0.7440 0.7897 -0.5285 5555TIP3 H173239 8.414 9.266 4.022 -2.1063 0.4898 -1.7079 5555TIP3 H273240 8.448 9.376 3.924 -0.1454 1.3409 -0.1519 5556TIP3 OH273241 10.367 9.748 11.231 -0.0411 0.0026 0.1225 5556TIP3 H173242 10.288 9.749 11.177 0.2252 -1.0912 -0.3278 5556TIP3 H273243 10.411 9.831 11.212 -1.1834 0.7291 0.5621 5557TIP3 OH273244 4.053 7.008 11.846 -0.0963 0.0375 -0.5229 5557TIP3 H173245 4.022 7.099 11.849 1.5498 0.6413 -0.0134 5557TIP3 H273246 3.995 6.964 11.784 -0.9403 1.4362 -0.7733 5558TIP3 OH273247 11.681 1.623 11.127 -0.0124 0.1902 -0.0341 5558TIP3 H173248 11.729 1.674 11.061 -2.0010 3.7408 1.0028 5558TIP3 H273249 11.594 1.610 11.088 0.1935 -1.8943 0.0755 5559TIP3 OH273250 4.797 2.786 9.317 -0.0716 -0.4260 -0.3149 5559TIP3 H173251 4.817 2.852 9.383 1.2681 -1.1648 0.0578 5559TIP3 H273252 4.707 2.760 9.335 -1.0538 2.0663 -1.1773 5560TIP3 OH273253 0.236 4.259 11.489 -0.4400 0.4431 0.1172 5560TIP3 H173254 0.206 4.348 11.507 -0.8398 0.1279 1.0629 5560TIP3 H273255 0.270 4.227 11.572 0.5193 0.0135 -0.4239 5561TIP3 OH273256 10.896 2.238 3.487 -0.3700 0.1139 0.0700 5561TIP3 H173257 10.864 2.287 3.563 2.8772 0.5155 1.3807 5561TIP3 H273258 10.941 2.163 3.525 0.8354 0.0032 -1.4598 5562TIP3 OH273259 8.480 3.860 12.651 0.1276 -0.2591 -0.3079 5562TIP3 H173260 8.404 3.907 12.686 -0.5559 -2.1234 0.8702 5562TIP3 H273261 8.511 3.914 12.578 -1.6534 1.0983 -0.1159 5563TIP3 OH273262 7.225 10.436 9.403 0.1395 0.0244 -0.3456 5563TIP3 H173263 7.275 10.410 9.325 0.3690 0.6266 -0.4038 5563TIP3 H273264 7.185 10.355 9.434 1.5495 -0.5724 -0.0123 5564TIP3 OH273265 5.912 11.629 10.346 0.3954 -0.5354 0.2722 5564TIP3 H173266 5.831 11.666 10.382 0.3118 0.0716 -0.5194 5564TIP3 H273267 5.888 11.540 10.320 -0.1451 -0.1929 -0.4040 5565TIP3 OH273268 8.842 3.283 2.848 0.0533 0.0841 0.1368 5565TIP3 H173269 8.816 3.198 2.882 1.0019 1.2527 4.2391 5565TIP3 H273270 8.937 3.282 2.847 0.0879 1.1716 0.5348 5566TIP3 OH273271 3.161 3.690 0.792 -0.0668 -0.3093 -0.2163 5566TIP3 H173272 3.220 3.643 0.734 2.3492 -0.1873 1.9507 5566TIP3 H273273 3.210 3.769 0.817 -1.6732 0.4448 0.7073 5567TIP3 OH273274 2.987 9.222 11.963 -0.9202 0.0139 -0.3601 5567TIP3 H173275 2.900 9.183 11.952 -1.3340 0.7768 0.1295 5567TIP3 H273276 3.023 9.177 12.040 -0.2655 -1.3487 -1.4129 5568TIP3 OH273277 7.165 9.173 11.585 0.0233 -0.2096 -0.2178 5568TIP3 H173278 7.172 9.220 11.668 -1.1876 0.1575 -0.3114 5568TIP3 H273279 7.099 9.106 11.600 0.2509 -0.5559 -0.7099 5569TIP3 OH273280 10.113 0.560 8.771 0.3026 -0.1244 -0.5749 5569TIP3 H173281 10.195 0.546 8.724 -0.4584 1.2369 -2.4059 5569TIP3 H273282 10.125 0.513 8.854 2.0663 -1.8202 -1.6986 5570TIP3 OH273283 7.140 8.446 1.039 0.4038 0.4163 -0.4572 5570TIP3 H173284 7.215 8.391 1.016 -0.7193 -1.5015 0.2223 5570TIP3 H273285 7.114 8.487 0.956 1.7594 0.5666 -0.8280 5571TIP3 OH273286 11.480 9.175 11.097 0.2186 -0.1707 0.6006 5571TIP3 H173287 11.495 9.082 11.112 3.2182 -0.1501 -1.2834 5571TIP3 H273288 11.403 9.178 11.040 1.2571 -1.7366 -1.0037 5572TIP3 OH273289 0.791 5.346 9.790 0.6346 -0.0734 0.0884 5572TIP3 H173290 0.721 5.292 9.753 -0.4753 1.4783 -0.1401 5572TIP3 H273291 0.864 5.335 9.729 0.2834 -0.9674 -0.1868 5573TIP3 OH273292 1.424 2.313 8.688 -0.2048 -0.2828 0.1168 5573TIP3 H173293 1.334 2.342 8.678 -1.2558 -2.6429 1.7084 5573TIP3 H273294 1.469 2.346 8.610 -2.4700 0.7706 -0.8320 5574TIP3 OH273295 4.846 0.281 1.270 -0.0850 -0.3578 -0.4080 5574TIP3 H173296 4.918 0.250 1.216 -0.1495 -0.8761 -0.2002 5574TIP3 H273297 4.789 0.329 1.209 1.1823 1.3633 -0.2996 5575TIP3 OH273298 6.542 0.309 1.614 -0.3420 0.0781 -0.2091 5575TIP3 H173299 6.565 0.380 1.554 -0.3509 -0.2974 -0.6632 5575TIP3 H273300 6.610 0.243 1.600 -1.2917 -0.7532 -1.0793 5576TIP3 OH273301 5.522 1.325 4.060 0.0569 -0.1853 -0.1222 5576TIP3 H173302 5.444 1.285 4.022 -0.5180 1.1688 -0.4412 5576TIP3 H273303 5.502 1.335 4.153 0.3434 -0.9226 0.0284 5577TIP3 OH273304 9.313 0.920 12.912 -0.4860 0.2302 0.1334 5577TIP3 H173305 9.307 0.952 12.822 -0.3948 1.0058 0.3973 5577TIP3 H273306 9.295 0.826 12.905 0.2990 0.1251 -0.7955 5578TIP3 OH273307 10.323 8.805 2.089 0.1424 0.5917 -0.1314 5578TIP3 H173308 10.379 8.775 2.018 0.4851 1.3455 -0.1825 5578TIP3 H273309 10.318 8.729 2.148 2.0480 0.8252 0.3983 5579TIP3 OH273310 4.464 5.476 10.719 0.1724 0.9239 0.3853 5579TIP3 H173311 4.555 5.506 10.728 0.3812 0.6370 -0.6258 5579TIP3 H273312 4.433 5.521 10.640 0.2592 -0.9137 -0.7427 5580TIP3 OH273313 9.330 5.847 11.792 -0.0622 0.0937 0.2441 5580TIP3 H173314 9.286 5.928 11.818 1.1471 0.6870 0.5367 5580TIP3 H273315 9.409 5.877 11.745 -0.4039 -0.9289 -1.0477 5581TIP3 OH273316 3.812 4.594 1.783 -0.0935 0.4393 0.0537 5581TIP3 H173317 3.889 4.638 1.819 -0.7722 0.9018 1.0153 5581TIP3 H273318 3.841 4.505 1.763 0.7306 0.6619 0.2193 5582TIP3 OH273319 5.916 3.695 9.587 -0.1003 0.9140 0.2818 5582TIP3 H173320 5.886 3.604 9.576 0.0187 0.5560 2.4739 5582TIP3 H273321 5.989 3.703 9.526 0.0118 -0.5327 0.1777 5583TIP3 OH273322 7.670 8.814 13.151 -1.0578 -0.2082 0.3211 5583TIP3 H173323 7.728 8.828 13.077 -0.6336 0.2838 0.7410 5583TIP3 H273324 7.648 8.720 13.147 -3.2406 0.2933 -1.9914 5584TIP3 OH273325 1.143 8.514 12.733 -0.1475 -0.2489 0.0241 5584TIP3 H173326 1.238 8.507 12.723 -0.0378 -0.6879 1.1919 5584TIP3 H273327 1.119 8.438 12.787 -0.8795 0.8641 1.3365 5585TIP3 OH273328 4.285 3.503 0.621 -0.3450 -0.3183 -0.6666 5585TIP3 H173329 4.268 3.428 0.678 -0.5395 1.3368 1.5584 5585TIP3 H273330 4.252 3.476 0.536 -1.5434 -2.2912 0.3611 5586TIP3 OH273331 6.639 1.138 11.249 -0.6462 -0.1546 -0.3427 5586TIP3 H173332 6.719 1.165 11.205 0.5079 -0.8492 1.2298 5586TIP3 H273333 6.615 1.055 11.208 -0.2760 -0.1849 -0.4977 5587TIP3 OH273334 11.574 7.485 0.844 0.1393 -0.4609 0.5236 5587TIP3 H173335 11.537 7.565 0.806 -0.2505 0.6398 3.0223 5587TIP3 H273336 11.604 7.512 0.931 1.0327 -2.8080 0.9959 5588TIP3 OH273337 6.698 5.751 0.150 0.9468 0.5128 0.1904 5588TIP3 H173338 6.791 5.753 0.124 1.0644 -1.3943 0.3420 5588TIP3 H273339 6.664 5.671 0.111 -0.5625 0.9939 0.4674 5589TIP3 OH273340 4.548 6.640 0.433 -0.5342 -0.6070 0.1484 5589TIP3 H173341 4.641 6.632 0.454 -0.7411 0.8504 1.9026 5589TIP3 H273342 4.537 6.732 0.407 -1.7161 -0.3034 1.5723 5590TIP3 OH273343 3.411 0.840 11.744 0.1731 -0.2618 -0.0758 5590TIP3 H173344 3.496 0.877 11.720 -0.4902 0.4301 -1.5269 5590TIP3 H273345 3.396 0.771 11.679 -0.8648 0.4127 -0.5927 5591TIP3 OH273346 11.362 5.045 2.725 -0.0496 -0.5622 0.3365 5591TIP3 H173347 11.293 4.986 2.755 1.1016 -1.0365 2.2297 5591TIP3 H273348 11.318 5.105 2.665 -2.0060 -1.1225 1.1294 5592TIP3 OH273349 8.710 2.758 3.798 0.4303 -0.7210 -0.1461 5592TIP3 H173350 8.672 2.671 3.813 -2.1791 0.0090 -1.7976 5592TIP3 H273351 8.739 2.756 3.707 -3.5654 1.2805 -1.6799 5593TIP3 OH273352 0.312 11.491 10.719 -0.5480 -0.6343 0.1008 5593TIP3 H173353 0.393 11.489 10.770 -0.6404 -0.9349 0.2326 5593TIP3 H273354 0.334 11.446 10.638 -0.6338 -0.8698 0.2087 5594TIP3 OH273355 7.622 11.049 0.164 0.3543 -0.6218 -0.4225 5594TIP3 H173356 7.616 11.105 0.087 -0.3398 1.5786 1.1265 5594TIP3 H273357 7.595 10.962 0.133 -1.3451 0.5016 -2.3212 5595TIP3 OH273358 11.498 2.977 2.288 -0.4333 -0.1977 0.2769 5595TIP3 H173359 11.590 2.972 2.262 -0.5023 -1.4206 0.2079 5595TIP3 H273360 11.502 2.999 2.381 -0.0943 0.4698 0.1121 5596TIP3 OH273361 6.869 1.040 8.704 0.7029 -0.3304 0.2632 5596TIP3 H173362 6.933 1.101 8.742 -1.4069 1.5536 0.9854 5596TIP3 H273363 6.871 1.058 8.611 0.4192 0.5198 0.4205 5597TIP3 OH273364 5.099 1.837 2.738 -0.3779 0.7448 -0.1350 5597TIP3 H173365 5.054 1.753 2.728 0.1009 0.4066 0.4423 5597TIP3 H273366 5.186 1.821 2.700 -0.1637 0.8683 0.3040 5598TIP3 OH273367 10.544 2.072 2.144 0.0466 0.0586 -0.2442 5598TIP3 H173368 10.585 2.112 2.068 0.2157 -1.6138 -1.0972 5598TIP3 H273369 10.616 2.037 2.196 -0.1059 0.5452 0.3018 5599TIP3 OH273370 2.428 7.216 7.919 0.1287 -0.0741 0.0850 5599TIP3 H173371 2.519 7.194 7.900 -0.8213 -4.4694 -0.5208 5599TIP3 H273372 2.420 7.205 8.014 0.4755 1.8764 0.3824 5600TIP3 OH273373 1.525 2.736 10.874 -0.1642 -0.2748 -0.3276 5600TIP3 H173374 1.592 2.710 10.938 -0.5207 1.9810 1.0482 5600TIP3 H273375 1.566 2.805 10.823 -1.3966 1.1288 0.5197 5601TIP3 OH273376 0.912 7.247 12.513 -0.2207 -0.1964 -0.6152 5601TIP3 H173377 0.966 7.324 12.530 0.1364 -0.3197 -1.1540 5601TIP3 H273378 0.822 7.278 12.520 -0.0788 0.2390 -0.7005 5602TIP3 OH273379 9.638 0.656 8.536 0.9266 -0.3462 -0.1288 5602TIP3 H173380 9.649 0.729 8.598 0.6579 0.0990 -0.5947 5602TIP3 H273381 9.560 0.679 8.486 -0.1005 -1.7253 0.7691 5603TIP3 OH273382 0.321 5.312 9.694 -0.3296 0.1216 0.0061 5603TIP3 H173383 0.274 5.327 9.776 0.6358 0.6658 0.4847 5603TIP3 H273384 0.272 5.243 9.650 -0.7189 -0.3797 1.1820 5604TIP3 OH273385 4.621 9.157 10.417 0.3277 0.1434 -0.0810 5604TIP3 H173386 4.571 9.195 10.489 0.7093 1.2921 -0.3895 5604TIP3 H273387 4.560 9.098 10.373 -0.3658 0.5798 0.2832 5605TIP3 OH273388 3.182 7.939 1.516 0.0740 -0.1034 0.3756 5605TIP3 H173389 3.177 7.985 1.600 1.1439 0.1270 0.3325 5605TIP3 H273390 3.271 7.903 1.514 0.5281 1.0209 -1.2323 5606TIP3 OH273391 10.544 2.300 4.257 -0.0591 0.1213 0.4016 5606TIP3 H173392 10.613 2.337 4.202 1.1429 -0.4962 1.4512 5606TIP3 H273393 10.562 2.206 4.259 -1.8651 -0.3031 -0.5593 5607TIP3 OH273394 7.202 6.397 3.662 -0.1688 0.2227 -0.7746 5607TIP3 H173395 7.152 6.419 3.584 -0.0978 1.5008 -0.4745 5607TIP3 H273396 7.149 6.329 3.705 -0.2147 -0.4746 -1.9019 5608TIP3 OH273397 9.656 6.341 2.341 0.5928 0.6051 -0.6968 5608TIP3 H173398 9.584 6.289 2.377 1.4694 -0.7893 -0.8889 5608TIP3 H273399 9.735 6.302 2.378 1.2576 3.0497 0.7287 5609TIP3 OH273400 5.315 0.559 0.707 0.6255 0.7380 -0.1143 5609TIP3 H173401 5.325 0.572 0.801 -0.9649 3.6930 -0.2194 5609TIP3 H273402 5.391 0.604 0.668 -0.6517 2.9222 -0.2561 5610TIP3 OH273403 0.276 5.713 9.139 0.7723 -0.6861 -0.9698 5610TIP3 H173404 0.334 5.730 9.214 0.6891 -2.0487 -0.5840 5610TIP3 H273405 0.331 5.731 9.062 0.7292 1.1430 -0.6131 5611TIP3 OH273406 5.290 2.768 11.676 -0.0613 0.2016 0.5070 5611TIP3 H173407 5.374 2.813 11.687 -0.9350 2.0520 -0.0491 5611TIP3 H273408 5.235 2.831 11.630 -1.5434 -1.2560 0.2076 5612TIP3 OH273409 11.681 7.377 10.139 -0.3204 0.2050 -1.2179 5612TIP3 H173410 11.707 7.288 10.118 -1.7389 -1.0206 1.6386 5612TIP3 H273411 11.591 7.384 10.107 -1.5369 -0.7737 1.6715 5613TIP3 OH273412 11.736 0.751 3.052 0.1355 0.0700 0.5489 5613TIP3 H173413 11.753 0.840 3.083 -1.7669 0.1359 1.5463 5613TIP3 H273414 11.746 0.697 3.130 1.5669 -0.6732 -0.1091 5614TIP3 OH273415 6.713 3.523 0.649 0.0005 0.6878 0.5391 5614TIP3 H173416 6.791 3.512 0.703 0.2965 3.6797 0.8398 5614TIP3 H273417 6.643 3.479 0.698 1.3805 -2.0590 0.2521 5615TIP3 OH273418 6.777 8.775 4.011 0.5386 -0.2115 0.0152 5615TIP3 H173419 6.787 8.712 3.940 0.7326 -0.6001 0.3785 5615TIP3 H273420 6.794 8.860 3.971 -1.4239 -0.1989 -0.8763 5616TIP3 OH273421 4.034 10.613 8.470 -0.3159 -0.2726 -0.1499 5616TIP3 H173422 4.005 10.522 8.459 1.8555 -1.0016 -0.2186 5616TIP3 H273423 3.975 10.664 8.413 -0.4097 -1.8582 -1.5506 5617TIP3 OH273424 2.573 0.781 1.940 0.8694 -0.6857 0.3341 5617TIP3 H173425 2.523 0.699 1.939 1.4330 -1.0267 -0.1343 5617TIP3 H273426 2.554 0.818 2.026 1.8699 -2.1065 1.2165 5618TIP3 OH273427 4.320 5.473 4.697 -0.3174 0.0770 0.0315 5618TIP3 H173428 4.387 5.511 4.639 0.1237 0.3582 0.7079 5618TIP3 H273429 4.354 5.386 4.719 -0.1862 0.2073 0.3493 5619TIP3 OH273430 1.537 2.501 2.718 0.0061 0.2775 0.1272 5619TIP3 H173431 1.491 2.442 2.777 -0.3360 0.8624 0.4598 5619TIP3 H273432 1.475 2.520 2.648 0.2834 -0.1284 -0.2322 5620TIP3 OH273433 7.622 8.942 12.179 0.6141 -0.5542 0.1141 5620TIP3 H173434 7.683 8.961 12.250 0.0796 -0.5831 0.5762 5620TIP3 H273435 7.589 9.027 12.152 -0.6166 -0.6715 1.1677 5621TIP3 OH273436 3.481 7.907 3.628 -0.0354 -0.5200 -0.4547 5621TIP3 H173437 3.473 7.999 3.653 -1.9134 -1.1776 1.7045 5621TIP3 H273438 3.464 7.907 3.533 -0.4001 1.3162 -0.4357 5622TIP3 OH273439 7.938 10.417 2.681 -0.2402 -0.1910 -0.5014 5622TIP3 H173440 7.994 10.367 2.740 -1.4055 -1.3014 -0.2849 5622TIP3 H273441 7.988 10.424 2.600 0.0525 -1.5341 -0.4576 5623TIP3 OH273442 5.281 11.081 2.637 -0.0912 0.8284 -0.1373 5623TIP3 H173443 5.374 11.058 2.638 0.0902 1.5308 0.8930 5623TIP3 H273444 5.249 11.047 2.553 1.1376 0.7756 -0.6085 5624TIP3 OH273445 9.969 11.644 0.761 0.2084 0.3866 0.3391 5624TIP3 H173446 10.027 11.641 0.837 1.0537 3.4383 -0.0144 5624TIP3 H273447 9.884 11.614 0.793 0.9699 -0.0782 2.0016 5625TIP3 OH273448 4.179 9.979 3.166 0.4369 -0.6552 -0.4327 5625TIP3 H173449 4.168 9.884 3.171 0.6181 -0.6194 1.4662 5625TIP3 H273450 4.263 9.996 3.209 -0.4723 0.4895 1.0124 5626TIP3 OH273451 3.893 2.522 8.414 -0.2710 0.0040 0.1301 5626TIP3 H173452 3.961 2.560 8.469 0.5067 0.6004 -1.1906 5626TIP3 H273453 3.937 2.500 8.332 -1.2501 -1.4865 -0.0291 5627TIP3 OH273454 1.198 10.212 12.392 -0.1343 0.0989 0.1226 5627TIP3 H173455 1.148 10.207 12.311 -0.2800 -0.7202 0.2546 5627TIP3 H273456 1.238 10.299 12.390 1.1933 -0.4793 -1.6189 5628TIP3 OH273457 5.780 6.630 10.560 0.2560 0.3127 0.1334 5628TIP3 H173458 5.870 6.600 10.550 -0.0465 -0.8766 0.8224 5628TIP3 H273459 5.727 6.561 10.521 -0.4852 -0.3590 2.2071 5629TIP3 OH273460 6.958 0.141 4.944 0.0246 0.4022 0.3896 5629TIP3 H173461 7.014 0.218 4.953 -0.2298 0.9726 -2.2539 5629TIP3 H273462 6.880 0.173 4.900 -0.5052 -1.1992 0.0909 5630TIP3 OH273463 11.515 4.316 12.408 -0.2676 0.0872 0.5430 5630TIP3 H173464 11.419 4.320 12.409 -0.3498 -1.1757 2.4421 5630TIP3 H273465 11.539 4.285 12.495 1.9105 0.7029 0.2299 5631TIP3 OH273466 5.968 11.058 9.204 -0.3559 -0.6892 0.0902 5631TIP3 H173467 5.978 11.149 9.176 -1.1517 -0.0750 1.6898 5631TIP3 H273468 5.877 11.035 9.181 -0.6261 -0.5799 1.0169 5632TIP3 OH273469 9.797 3.379 2.529 -0.4473 -0.6902 -0.2734 5632TIP3 H173470 9.788 3.283 2.526 -0.6317 -0.8151 1.9989 5632TIP3 H273471 9.865 3.394 2.595 -0.2306 0.7572 -0.8013 5633TIP3 OH273472 8.430 11.416 8.026 -0.4997 -0.1037 -0.1502 5633TIP3 H173473 8.453 11.507 8.048 2.2961 -0.6496 -0.4682 5633TIP3 H273474 8.424 11.415 7.931 -0.0915 -0.3414 -0.1740 5634TIP3 OH273475 5.572 9.148 3.896 -0.0218 -0.6761 0.1783 5634TIP3 H173476 5.520 9.128 3.974 0.2888 1.4763 1.0141 5634TIP3 H273477 5.596 9.240 3.907 0.4092 -0.4497 -2.2760 5635TIP3 OH273478 10.022 9.494 3.771 0.3096 -0.4970 -0.2442 5635TIP3 H173479 10.014 9.531 3.682 0.5582 2.3127 0.7912 5635TIP3 H273480 9.933 9.495 3.805 0.7551 3.7649 1.3573 5636TIP3 OH273481 8.607 1.908 9.726 0.0051 0.1165 -0.3400 5636TIP3 H173482 8.697 1.929 9.698 -0.3354 -0.7647 -2.2486 5636TIP3 H273483 8.556 1.910 9.645 -1.8002 0.9529 0.7549 5637TIP3 OH273484 10.365 11.560 0.256 0.3221 -0.3086 -0.1918 5637TIP3 H173485 10.441 11.512 0.288 0.1073 -0.0692 0.7017 5637TIP3 H273486 10.293 11.531 0.312 -0.3026 -0.6758 -1.1429 5638TIP3 OH273487 1.396 1.278 2.695 0.2453 0.6547 0.8112 5638TIP3 H173488 1.310 1.243 2.674 0.3407 0.7878 0.1783 5638TIP3 H273489 1.381 1.336 2.770 -0.1436 0.3625 0.9620 5639TIP3 OH273490 1.212 8.574 10.265 0.8170 -0.2819 -0.1504 5639TIP3 H173491 1.305 8.598 10.263 1.4695 -2.6631 -1.1146 5639TIP3 H273492 1.199 8.521 10.186 -0.9534 -1.4082 0.8362 5640TIP3 OH273493 7.765 6.559 4.312 -1.0526 0.5600 -0.7490 5640TIP3 H173494 7.736 6.598 4.229 -0.8429 -0.2691 -1.2209 5640TIP3 H273495 7.684 6.528 4.353 -1.1046 0.5443 -0.8633 5641TIP3 OH273496 9.556 10.506 12.898 -0.7472 -0.0318 0.6932 5641TIP3 H173497 9.541 10.461 12.815 3.6169 0.3302 -0.5509 5641TIP3 H273498 9.540 10.598 12.878 1.2048 0.1766 -0.1650 5642TIP3 OH273499 10.103 10.767 9.197 0.0457 0.8354 0.9448 5642TIP3 H173500 10.166 10.736 9.132 -0.8405 0.1332 0.4006 5642TIP3 H273501 10.019 10.767 9.152 -0.6933 -0.2153 2.2260 5643TIP3 OH273502 4.297 2.804 4.714 0.4126 0.6817 -0.5778 5643TIP3 H173503 4.369 2.859 4.746 1.7669 -2.8291 3.1902 5643TIP3 H273504 4.341 2.732 4.668 -0.7528 -0.6414 0.3085 5644TIP3 OH273505 8.387 1.282 2.554 -0.6214 0.4683 -0.1920 5644TIP3 H173506 8.432 1.281 2.638 -0.4400 0.0242 -0.2916 5644TIP3 H273507 8.339 1.365 2.553 -1.0898 0.2109 0.5922 5645TIP3 OH273508 5.412 7.943 12.946 -0.3884 0.6745 -0.5938 5645TIP3 H173509 5.387 7.864 12.994 0.7518 0.2599 -0.6428 5645TIP3 H273510 5.330 7.977 12.911 -0.9599 -0.2173 -0.1630 5646TIP3 OH273511 8.326 5.639 9.459 -0.2338 -0.2933 0.2772 5646TIP3 H173512 8.262 5.693 9.412 -1.0428 -0.7035 0.8799 5646TIP3 H273513 8.278 5.607 9.536 0.5826 -0.9267 0.5320 5647TIP3 OH273514 6.828 1.066 9.247 -0.4622 0.0818 0.0985 5647TIP3 H173515 6.754 1.015 9.215 0.9055 -1.1847 -1.2293 5647TIP3 H273516 6.899 1.002 9.256 0.9473 1.5138 -0.3460 5648TIP3 OH273517 1.437 5.118 9.368 0.0941 0.2305 -0.0484 5648TIP3 H173518 1.527 5.135 9.393 0.8658 -0.0227 -2.3597 5648TIP3 H273519 1.432 5.023 9.357 0.2623 0.4237 -2.1795 5649TIP3 OH273520 6.923 9.871 12.573 0.4681 -0.6259 0.4557 5649TIP3 H173521 6.902 9.781 12.596 1.2182 -0.5373 1.5770 5649TIP3 H273522 6.991 9.864 12.506 0.2155 -0.8821 0.2218 5650TIP3 OH273523 3.755 0.775 11.090 0.1148 0.4399 0.0319 5650TIP3 H173524 3.668 0.775 11.050 1.0115 -0.0139 -2.0464 5650TIP3 H273525 3.774 0.868 11.106 -0.2983 0.6274 -0.5398 5651TIP3 OH273526 6.585 1.608 11.937 0.0463 0.0981 0.3129 5651TIP3 H173527 6.617 1.518 11.927 -0.5353 0.0671 -1.9586 5651TIP3 H273528 6.634 1.658 11.871 -0.5836 1.1900 0.6442 5652TIP3 OH273529 1.720 10.780 4.346 0.0364 -0.4370 -0.2566 5652TIP3 H173530 1.759 10.693 4.352 1.5913 0.1990 -0.6044 5652TIP3 H273531 1.770 10.833 4.408 0.2255 0.5675 -1.2335 5653TIP3 OH273532 7.784 7.996 4.484 -0.2422 -0.0607 -0.3911 5653TIP3 H173533 7.729 8.014 4.408 -2.2428 0.7672 1.1945 5653TIP3 H273534 7.726 7.956 4.548 1.7858 -2.4721 0.1348 5654TIP3 OH273535 6.317 11.465 11.043 -0.1291 -0.0371 0.5936 5654TIP3 H173536 6.380 11.394 11.029 0.0074 0.2550 -0.3844 5654TIP3 H273537 6.309 11.507 10.957 -0.9916 0.4861 0.9141 5655TIP3 OH273538 11.156 0.912 4.366 0.2516 0.7622 0.1055 5655TIP3 H173539 11.134 0.889 4.276 -2.0931 0.2508 0.7209 5655TIP3 H273540 11.119 0.840 4.419 1.2594 1.2200 1.4935 5656TIP3 OH273541 10.763 3.222 10.796 0.6121 0.0818 0.3887 5656TIP3 H173542 10.688 3.262 10.841 -0.0955 0.4738 -1.0536 5656TIP3 H273543 10.840 3.262 10.836 0.0645 -0.3163 1.8913 5657TIP3 OH273544 10.253 10.019 1.057 0.1269 0.5822 0.1722 5657TIP3 H173545 10.229 10.111 1.063 0.2379 0.6637 -0.5352 5657TIP3 H273546 10.172 9.975 1.032 0.3534 0.6543 -0.7011 5658TIP3 OH273547 7.553 4.384 11.779 -0.5137 -0.4732 -0.1029 5658TIP3 H173548 7.459 4.391 11.797 -0.1196 0.3863 1.9326 5658TIP3 H273549 7.581 4.474 11.764 0.0796 -0.6578 -0.1011 5659TIP3 OH273550 7.371 1.853 12.683 -0.3386 0.1727 0.0721 5659TIP3 H173551 7.321 1.875 12.761 -0.6494 2.4637 -0.7157 5659TIP3 H273552 7.363 1.929 12.626 2.2181 -0.2705 -1.0311 5660TIP3 OH273553 8.843 8.381 12.299 0.6265 -0.6898 -0.2830 5660TIP3 H173554 8.851 8.460 12.354 2.0280 0.2489 -1.7692 5660TIP3 H273555 8.882 8.311 12.351 -2.1442 -0.8672 1.7883 5661TIP3 OH273556 8.401 6.260 12.993 -0.0178 0.2843 0.1665 5661TIP3 H173557 8.446 6.224 12.916 -0.3656 0.2188 -0.0081 5661TIP3 H273558 8.340 6.324 12.957 1.1264 1.6329 0.5177 5662TIP3 OH273559 2.133 2.214 10.965 -0.5823 0.3746 -0.3792 5662TIP3 H173560 2.078 2.246 11.037 -1.1444 2.7672 -1.7513 5662TIP3 H273561 2.074 2.161 10.911 -0.2467 -1.1294 0.6674 5663TIP3 OH273562 10.547 7.849 7.783 -0.2833 -0.2611 -0.2034 5663TIP3 H173563 10.610 7.777 7.777 -1.1121 -1.1274 1.0947 5663TIP3 H273564 10.461 7.806 7.780 -0.8180 0.7978 -0.7195 5664TIP3 OH273565 7.781 0.262 0.374 0.2613 -0.3101 -0.2921 5664TIP3 H173566 7.845 0.216 0.320 1.5224 -0.9809 1.6605 5664TIP3 H273567 7.703 0.207 0.371 0.0907 -0.0243 -1.8530 5665TIP3 OH273568 3.896 6.940 0.783 0.4204 -0.1535 -0.7609 5665TIP3 H173569 3.807 6.973 0.795 0.4887 -0.9403 3.4634 5665TIP3 H273570 3.884 6.858 0.734 -1.2432 -0.2748 -0.2364 5666TIP3 OH273571 0.849 4.356 12.978 -0.1466 -0.3025 0.0433 5666TIP3 H173572 0.842 4.403 12.895 -0.1425 -1.9701 -0.9543 5666TIP3 H273573 0.793 4.279 12.967 -0.1696 -0.5375 1.6089 5667TIP3 OH273574 10.076 0.164 3.680 -0.8048 0.2219 0.8151 5667TIP3 H173575 10.130 0.159 3.601 -2.5269 -1.4060 -0.3804 5667TIP3 H273576 10.002 0.219 3.654 -1.3694 -0.3037 1.2792 5668TIP3 OH273577 0.936 5.927 2.396 0.2554 -1.1549 -0.0326 5668TIP3 H173578 0.919 5.938 2.490 -1.5063 0.0884 -0.4419 5668TIP3 H273579 0.958 6.014 2.365 -3.3886 -0.5463 -1.4565 5669TIP3 OH273580 10.200 1.551 12.501 0.0362 0.4363 -0.4352 5669TIP3 H173581 10.181 1.554 12.408 0.9263 1.9239 -0.6053 5669TIP3 H273582 10.167 1.635 12.535 1.9392 1.0236 0.0889 5670TIP3 OH273583 2.310 4.795 1.404 -0.1520 0.5011 -0.4765 5670TIP3 H173584 2.311 4.761 1.493 -1.0181 -0.2944 -0.7599 5670TIP3 H273585 2.391 4.846 1.397 0.5912 -0.5266 0.3288 5671TIP3 OH273586 7.661 5.335 11.972 0.3672 -0.4227 -0.0042 5671TIP3 H173587 7.693 5.253 12.010 -1.9551 -1.7119 -0.6636 5671TIP3 H273588 7.571 5.343 12.002 0.5082 1.9237 0.0124 5672TIP3 OH273589 6.752 9.948 11.888 -0.1752 -0.2949 0.4522 5672TIP3 H173590 6.754 9.926 11.981 -0.2883 -0.9243 0.3138 5672TIP3 H273591 6.841 9.976 11.868 0.6709 -2.9210 0.1311 5673TIP3 OH273592 4.367 1.053 8.522 0.0884 0.1916 0.5724 5673TIP3 H173593 4.375 1.127 8.461 -0.7669 0.4919 0.8121 5673TIP3 H273594 4.424 0.985 8.485 1.2938 1.1470 0.6333 5674TIP3 OH273595 6.774 9.965 12.238 0.2344 -0.8813 -0.2784 5674TIP3 H173596 6.859 9.978 12.194 -0.3614 1.5143 -0.8823 5674TIP3 H273597 6.798 9.933 12.325 1.8477 0.4013 -0.1835 5675TIP3 OH273598 4.132 8.396 3.070 -0.3508 -0.0149 -0.2253 5675TIP3 H173599 4.166 8.321 3.118 -0.6616 -0.4933 -0.7535 5675TIP3 H273600 4.063 8.361 3.014 0.3394 0.4288 -1.4032 5676TIP3 OH273601 6.369 0.181 8.909 0.0710 -0.2892 0.4668 5676TIP3 H173602 6.416 0.227 8.979 -1.6597 1.5137 0.5280 5676TIP3 H273603 6.429 0.183 8.834 1.1049 -0.3985 1.2699 5677TIP3 OH273604 0.211 2.962 0.501 0.5349 -0.2447 0.0450 5677TIP3 H173605 0.209 2.929 0.591 0.5879 -0.2523 0.0433 5677TIP3 H273606 0.120 2.959 0.472 0.0358 2.2214 1.0220 5678TIP3 OH273607 9.642 1.296 11.568 0.3042 -0.1778 -0.8082 5678TIP3 H173608 9.566 1.332 11.523 0.0515 -0.7676 -0.8568 5678TIP3 H273609 9.683 1.372 11.610 -0.0090 0.2224 -1.2170 5679TIP3 OH273610 4.524 5.411 10.318 0.5734 -0.0159 -0.5083 5679TIP3 H173611 4.523 5.362 10.236 0.5164 0.7084 -0.9462 5679TIP3 H273612 4.610 5.393 10.356 -0.5197 -2.9870 0.9072 5680TIP3 OH273613 7.318 9.969 12.102 0.6773 0.0684 -0.1857 5680TIP3 H173614 7.360 9.888 12.131 0.4503 0.4531 1.2543 5680TIP3 H273615 7.304 9.956 12.008 1.4899 -1.1768 -0.1551 5681TIP3 OH273616 0.401 1.258 10.379 0.7181 -0.0617 -0.0495 5681TIP3 H173617 0.413 1.348 10.350 0.4581 -0.3403 -1.0315 5681TIP3 H273618 0.367 1.212 10.303 -0.5226 -0.6830 0.8352 5682TIP3 OH273619 5.592 10.472 1.184 -0.5031 0.4359 0.3852 5682TIP3 H173620 5.662 10.495 1.245 -1.6680 -1.4950 2.5864 5682TIP3 H273621 5.514 10.461 1.239 -1.2790 -2.9684 -1.1468 5683TIP3 OH273622 8.273 11.301 1.756 -0.1574 0.4991 -0.3800 5683TIP3 H173623 8.327 11.379 1.763 -0.0425 0.5374 -1.4819 5683TIP3 H273624 8.313 11.250 1.686 0.4113 -1.0750 1.0264 5684TIP3 OH273625 3.124 1.020 11.874 0.2077 -0.3141 -0.1155 5684TIP3 H173626 3.056 1.084 11.895 -1.1767 -1.2205 -1.6213 5684TIP3 H273627 3.166 1.055 11.796 1.8614 0.4723 1.0659 5685TIP3 OH273628 0.639 11.443 13.179 -0.0576 0.1293 -0.2914 5685TIP3 H173629 0.656 11.409 13.091 -2.2123 0.8271 -1.0511 5685TIP3 H273630 0.556 11.402 13.204 1.1994 -1.1908 2.0771 5686TIP3 OH273631 5.339 1.666 1.542 0.0360 -0.4271 -0.1061 5686TIP3 H173632 5.377 1.607 1.477 -1.6885 -0.1617 -1.4291 5686TIP3 H273633 5.403 1.737 1.550 0.9371 -1.1773 -0.4190 5687TIP3 OH273634 1.216 5.561 3.047 -0.5494 -0.3043 0.2262 5687TIP3 H173635 1.286 5.567 3.112 -0.4784 -1.0509 0.2278 5687TIP3 H273636 1.143 5.610 3.086 -0.1270 0.2416 0.3441 5688TIP3 OH273637 5.259 2.396 4.086 0.0289 0.4670 0.3321 5688TIP3 H173638 5.222 2.475 4.046 0.1866 0.1804 -0.3762 5688TIP3 H273639 5.338 2.377 4.036 0.8644 0.7469 1.4860 5689TIP3 OH273640 6.570 5.207 3.648 0.0967 0.2983 -0.4176 5689TIP3 H173641 6.602 5.211 3.738 0.7064 0.9179 -0.6561 5689TIP3 H273642 6.477 5.188 3.657 -0.2903 2.3365 0.4181 5690TIP3 OH273643 9.612 0.509 11.205 0.3873 -0.5902 0.4550 5690TIP3 H173644 9.600 0.444 11.274 0.8081 -1.3987 -0.2306 5690TIP3 H273645 9.650 0.461 11.132 -1.6446 -0.1285 -0.9873 5691TIP3 OH273646 0.546 0.400 0.109 -0.3058 0.5243 0.3382 5691TIP3 H173647 0.460 0.440 0.103 -1.1765 -1.1316 1.1165 5691TIP3 H273648 0.564 0.396 0.203 -0.0578 -0.4853 0.2607 5692TIP3 OH273649 8.069 10.446 0.033 0.6505 0.3062 -0.2382 5692TIP3 H173650 8.078 10.534 0.070 3.5548 0.4684 -1.1385 5692TIP3 H273651 8.150 10.401 0.058 0.5182 -1.1631 -2.2320 5693TIP3 OH273652 6.122 11.238 11.050 0.2484 0.0217 0.6426 5693TIP3 H173653 6.147 11.330 11.056 -1.3861 0.3989 3.0775 5693TIP3 H273654 6.033 11.240 11.014 0.6072 -0.7236 -0.3395 5694TIP3 OH273655 1.672 11.489 0.861 0.2087 0.4330 -0.4723 5694TIP3 H173656 1.610 11.496 0.933 0.7475 1.6255 -0.0929 5694TIP3 H273657 1.711 11.576 0.854 1.5955 -0.1808 -0.9065 5695TIP3 OH273658 3.145 4.359 12.879 0.0082 0.1237 0.4045 5695TIP3 H173659 3.162 4.453 12.868 -1.0514 0.6787 2.9302 5695TIP3 H273660 3.049 4.353 12.885 0.1336 -0.9115 1.7252 5696TIP3 OH273661 3.691 2.786 10.695 0.0049 -0.0401 0.9847 5696TIP3 H173662 3.780 2.788 10.659 0.0804 1.4902 1.1921 5696TIP3 H273663 3.640 2.841 10.635 -0.7018 -0.5218 1.1325 5697TIP3 OH273664 3.262 0.520 2.283 0.1953 -0.3977 0.0313 5697TIP3 H173665 3.231 0.525 2.193 -0.4573 0.5630 0.2913 5697TIP3 H273666 3.182 0.519 2.336 0.5616 0.7055 0.6548 5698TIP3 OH273667 10.442 8.984 4.334 0.3064 0.7445 0.0236 5698TIP3 H173668 10.367 9.020 4.382 -0.4562 2.6133 -2.3877 5698TIP3 H273669 10.417 8.894 4.314 -0.1707 0.5420 1.4114 5699TIP3 OH273670 0.771 9.005 3.785 0.0704 -0.2624 -0.2988 5699TIP3 H173671 0.797 8.970 3.870 0.7496 -1.2120 -0.8832 5699TIP3 H273672 0.810 9.093 3.783 0.8199 -0.5790 0.0048 5700TIP3 OH273673 5.375 6.661 0.313 -0.2304 -0.3070 -0.1604 5700TIP3 H173674 5.389 6.628 0.402 -0.0777 1.4193 0.5012 5700TIP3 H273675 5.417 6.747 0.313 2.6850 -1.5220 -2.8758 5701TIP3 OH273676 8.459 5.800 10.204 -0.0320 0.3044 0.1602 5701TIP3 H173677 8.499 5.886 10.191 -0.2232 0.3353 -0.2259 5701TIP3 H273678 8.366 5.819 10.215 -0.2235 0.0543 -0.9992 5702TIP3 OH273679 2.255 4.366 12.924 -0.2655 0.0977 0.2773 5702TIP3 H173680 2.314 4.439 12.908 1.7147 -1.7712 -1.6252 5702TIP3 H273681 2.171 4.393 12.886 0.5663 1.1532 -0.8751 5703TIP3 OH273682 2.709 5.195 2.061 -0.5095 -0.6722 0.1210 5703TIP3 H173683 2.786 5.209 2.005 -0.5154 -0.6605 0.1160 5703TIP3 H273684 2.743 5.200 2.150 -0.7722 0.8446 0.1555 5704TIP3 OH273685 4.475 8.575 1.513 -0.9292 -0.2039 -0.1819 5704TIP3 H173686 4.455 8.482 1.519 0.0616 -0.3539 1.9561 5704TIP3 H273687 4.405 8.612 1.459 -2.8588 -1.7640 1.1096 5705TIP3 OH273688 3.163 10.418 10.630 -0.3355 -0.1371 -1.0251 5705TIP3 H173689 3.206 10.361 10.694 -3.0945 -0.1084 0.9940 5705TIP3 H273690 3.216 10.497 10.630 -1.2171 0.6446 2.7743 5706TIP3 OH273691 5.470 6.202 1.609 0.0576 0.0768 0.0161 5706TIP3 H173692 5.435 6.113 1.601 0.1165 0.0285 0.2898 5706TIP3 H273693 5.542 6.205 1.547 0.0922 -0.0840 0.0480 5707TIP3 OH273694 4.215 11.155 0.143 -0.3657 -0.4553 0.0981 5707TIP3 H173695 4.211 11.102 0.223 -0.3109 0.8090 0.9595 5707TIP3 H273696 4.194 11.243 0.172 1.4438 0.3711 -0.9683 5708TIP3 OH273697 0.538 1.434 11.704 -0.2461 -0.5812 -0.3492 5708TIP3 H173698 0.504 1.345 11.698 -2.1855 0.0456 0.5037 5708TIP3 H273699 0.497 1.480 11.631 0.7836 -0.3729 -0.8155 5709TIP3 OH273700 3.306 7.707 1.794 -0.3178 0.2662 -0.4232 5709TIP3 H173701 3.397 7.680 1.806 -0.0843 1.2310 0.1262 5709TIP3 H273702 3.298 7.727 1.700 -0.0374 -0.0590 -0.5160 5710TIP3 OH273703 1.308 9.995 3.450 0.4319 0.0443 -0.7800 5710TIP3 H173704 1.311 9.934 3.377 0.8456 0.0261 -0.7525 5710TIP3 H273705 1.232 10.051 3.432 -0.8924 -1.4348 -0.0220 5711TIP3 OH273706 5.889 8.199 10.763 0.3260 0.7735 0.0505 5711TIP3 H173707 5.815 8.166 10.712 -0.3251 1.7093 0.3684 5711TIP3 H273708 5.914 8.127 10.819 0.5553 -0.0211 -1.0380 5712TIP3 OH273709 4.754 1.100 10.133 0.3152 0.1304 -0.2491 5712TIP3 H173710 4.773 1.192 10.150 1.3398 0.1357 -1.3129 5712TIP3 H273711 4.668 1.101 10.091 0.6014 0.6686 -0.8410 5713TIP3 OH273712 0.050 11.347 11.973 0.3256 0.0789 -0.0757 5713TIP3 H173713 0.046 11.254 11.952 -0.5747 -0.1313 0.8880 5713TIP3 H273714 0.049 11.350 12.069 2.1406 1.0345 -0.0341 5714TIP3 OH273715 8.726 1.986 9.428 -0.0763 0.3462 1.2122 5714TIP3 H173716 8.649 1.929 9.436 0.4742 -0.4662 0.7872 5714TIP3 H273717 8.703 2.047 9.358 -0.5881 0.5374 1.5340 5715TIP3 OH273718 11.601 4.017 8.150 0.0984 0.4718 0.1029 5715TIP3 H173719 11.686 3.976 8.131 -2.1895 -5.0861 -0.0577 5715TIP3 H273720 11.594 4.088 8.085 3.2827 -0.9273 -2.0647 5716TIP3 OH273721 0.178 8.820 12.871 -0.2392 -1.0232 0.0305 5716TIP3 H173722 0.126 8.876 12.928 -0.2652 0.0451 -1.0054 5716TIP3 H273723 0.144 8.838 12.783 1.2701 -0.9771 -0.5669 5717TIP3 OH273724 0.326 9.482 12.990 -0.0106 -0.2220 0.2412 5717TIP3 H173725 0.323 9.565 13.039 -0.8267 -0.9636 1.5114 5717TIP3 H273726 0.310 9.508 12.899 -1.2473 0.9296 0.7453 5718TIP3 OH273727 10.565 4.297 12.720 -0.3428 0.5596 0.1394 5718TIP3 H173728 10.587 4.214 12.678 -1.2793 -0.5769 1.8002 5718TIP3 H273729 10.534 4.352 12.648 -1.7847 -1.2484 -0.7160 5719TIP3 OH273730 8.040 0.952 0.447 0.8623 -0.3179 -0.1363 5719TIP3 H173731 8.065 1.013 0.378 -0.8388 0.4512 -0.1336 5719TIP3 H273732 7.950 0.928 0.426 0.2347 0.0602 1.8582 5720TIP3 OH273733 2.832 9.957 0.173 0.3990 -0.0687 -0.5490 5720TIP3 H173734 2.793 9.986 0.091 -0.3346 -0.3902 -0.3193 5720TIP3 H273735 2.851 9.864 0.159 -0.0408 -0.2069 -0.2422 5721TIP3 OH273736 1.015 10.091 8.599 -0.6277 0.4954 0.9318 5721TIP3 H173737 0.980 10.102 8.510 1.1588 1.2329 0.2811 5721TIP3 H273738 0.972 10.160 8.650 -0.3829 1.1867 0.2244 5722TIP3 OH273739 5.521 3.556 3.430 -0.5866 -0.1365 -0.0834 5722TIP3 H173740 5.573 3.545 3.350 -1.7701 -0.9090 -0.7822 5722TIP3 H273741 5.583 3.542 3.501 -0.1829 -3.3252 -0.8850 5723TIP3 OH273742 10.435 9.673 3.344 -0.1343 -0.0265 -0.2490 5723TIP3 H173743 10.421 9.640 3.433 1.2476 -0.8626 -0.3222 5723TIP3 H273744 10.382 9.615 3.289 -1.1577 0.6197 0.0206 5724TIP3 OH273745 2.363 1.657 8.190 0.1367 0.2252 -0.5025 5724TIP3 H173746 2.391 1.746 8.213 0.6676 -0.2899 0.9584 5724TIP3 H273747 2.318 1.667 8.106 -1.5100 2.2012 0.5014 5725TIP3 OH273748 1.273 1.617 8.514 -0.6736 0.2955 -0.2837 5725TIP3 H173749 1.247 1.532 8.478 -0.0320 0.3989 -1.0286 5725TIP3 H273750 1.358 1.635 8.474 -0.6610 1.1515 0.0991 5726TIP3 OH273751 0.660 8.846 10.909 0.3657 0.0067 -0.1831 5726TIP3 H173752 0.614 8.769 10.943 0.0049 -0.9687 -2.6858 5726TIP3 H273753 0.605 8.920 10.933 0.1569 -0.5925 1.3094 5727TIP3 OH273754 2.070 6.771 2.978 -0.0460 0.4085 0.0036 5727TIP3 H173755 2.142 6.819 3.019 2.2086 -1.7554 -1.1209 5727TIP3 H273756 2.014 6.745 3.052 0.2585 2.1670 0.9124 5728TIP3 OH273757 2.678 4.666 0.861 -0.7114 0.2107 0.0040 5728TIP3 H173758 2.703 4.690 0.772 -1.5232 0.1097 -0.2633 5728TIP3 H273759 2.676 4.570 0.860 -0.1723 0.1925 0.2943 5729TIP3 OH273760 3.319 0.606 10.857 0.5943 -0.5594 0.3042 5729TIP3 H173761 3.302 0.555 10.936 -2.8069 0.1906 0.2014 5729TIP3 H273762 3.266 0.685 10.869 -0.1092 -0.4706 -2.7441 5730TIP3 OH273763 0.385 9.331 4.302 0.1608 0.0021 0.3714 5730TIP3 H173764 0.343 9.265 4.357 -0.4690 0.2817 0.2351 5730TIP3 H273765 0.446 9.376 4.361 2.5059 -2.3156 -0.1028 5731TIP3 OH273766 9.273 9.549 11.552 0.0904 0.6459 0.4241 5731TIP3 H173767 9.325 9.610 11.499 0.5892 1.2209 1.5460 5731TIP3 H273768 9.305 9.463 11.526 -0.0967 0.8756 -0.6416 5732TIP3 OH273769 5.827 7.819 2.532 -0.6198 -0.2570 -0.7329 5732TIP3 H173770 5.902 7.880 2.533 -0.4885 -0.3932 0.8282 5732TIP3 H273771 5.765 7.858 2.594 -1.1582 -0.9688 -0.8237 5733TIP3 OH273772 0.306 5.582 0.393 -0.3083 0.1164 0.0312 5733TIP3 H173773 0.227 5.544 0.432 -1.3483 1.4603 -0.6492 5733TIP3 H273774 0.350 5.509 0.351 -0.9184 -0.7522 0.8657 5734TIP3 OH273775 6.333 1.393 2.918 0.0533 -0.2215 0.5709 5734TIP3 H173776 6.326 1.298 2.923 0.9930 -0.3057 0.4652 5734TIP3 H273777 6.404 1.415 2.978 1.5122 0.1601 -1.1943 5735TIP3 OH273778 3.149 5.657 10.703 -0.0308 0.1427 -0.1714 5735TIP3 H173779 3.181 5.630 10.617 0.1050 0.8105 -0.3322 5735TIP3 H273780 3.150 5.752 10.701 0.8033 0.1802 0.8698 5736TIP3 OH273781 10.209 1.602 3.681 0.3081 0.5746 0.2088 5736TIP3 H173782 10.199 1.577 3.773 0.2601 1.0017 0.3196 5736TIP3 H273783 10.124 1.638 3.657 -0.4643 -1.6029 -0.6581 5737TIP3 OH273784 8.434 5.520 7.885 -0.4438 -0.1304 0.1604 5737TIP3 H173785 8.516 5.481 7.918 -0.8877 -0.6727 0.6368 5737TIP3 H273786 8.449 5.614 7.889 0.1198 -0.2250 0.3513 5738TIP3 OH273787 1.128 2.150 1.836 0.2423 -0.5821 -0.4464 5738TIP3 H173788 1.168 2.236 1.826 -1.8330 0.4726 -0.3363 5738TIP3 H273789 1.165 2.116 1.918 0.0527 0.8509 0.2697 5739TIP3 OH273790 0.873 4.369 2.490 -0.0376 0.3101 -0.3228 5739TIP3 H173791 0.872 4.459 2.459 -0.2308 -0.1132 -1.6096 5739TIP3 H273792 0.796 4.362 2.546 -1.4482 0.3355 -2.1361 5740TIP3 OH273793 1.653 9.763 9.607 -0.2683 -0.0359 -0.1739 5740TIP3 H173794 1.723 9.828 9.613 -0.1640 -0.1517 -0.1545 5740TIP3 H273795 1.592 9.787 9.678 0.3744 -0.6868 0.6213 5741TIP3 OH273796 10.015 6.459 3.136 1.2888 0.1350 0.1183 5741TIP3 H173797 10.059 6.466 3.221 -0.1079 -0.6096 0.9214 5741TIP3 H273798 9.925 6.438 3.157 0.8037 0.4289 -1.5531 5742TIP3 OH273799 1.738 0.617 10.867 0.5281 0.1587 -0.5217 5742TIP3 H173800 1.807 0.563 10.906 -0.6554 -0.6327 0.5499 5742TIP3 H273801 1.735 0.695 10.924 -0.0124 -0.1961 -0.0496 5743TIP3 OH273802 11.549 8.869 2.764 -0.0733 0.5448 0.3402 5743TIP3 H173803 11.531 8.945 2.820 1.5485 0.9148 0.4053 5743TIP3 H273804 11.575 8.907 2.680 -0.1273 0.0361 0.0923 5744TIP3 OH273805 6.900 4.522 0.027 -0.3091 -0.1832 -0.2411 5744TIP3 H173806 6.965 4.562 0.085 -3.8130 1.5362 2.9646 5744TIP3 H273807 6.937 4.530 -0.061 2.8771 2.5050 1.1359 5745TIP3 OH273808 10.204 10.989 0.220 0.6783 0.0192 -0.4518 5745TIP3 H173809 10.256 10.999 0.300 -2.2752 -1.5464 1.8439 5745TIP3 H273810 10.176 11.078 0.198 0.7631 0.3880 0.8443 5746TIP3 OH273811 9.028 10.418 10.284 0.4615 -1.1645 0.3241 5746TIP3 H173812 9.043 10.429 10.378 -0.3022 -0.4663 0.3734 5746TIP3 H273813 9.099 10.467 10.243 1.1463 -1.9703 0.5284 5747TIP3 OH273814 2.702 6.858 4.538 0.6080 -0.4498 0.9542 5747TIP3 H173815 2.639 6.912 4.585 3.8496 3.1258 1.7116 5747TIP3 H273816 2.710 6.779 4.592 -1.1671 0.2375 2.3138 5748TIP3 OH273817 5.169 10.901 10.046 -0.6252 -0.1131 -0.5389 5748TIP3 H173818 5.093 10.950 10.018 -1.2348 -1.3036 -1.0072 5748TIP3 H273819 5.139 10.851 10.122 -0.4457 -0.9048 -0.9745 5749TIP3 OH273820 8.834 0.392 12.769 -0.5426 -1.1334 -0.0859 5749TIP3 H173821 8.753 0.369 12.815 -0.7780 1.7370 1.1669 5749TIP3 H273822 8.904 0.366 12.829 -0.6189 -1.7765 -0.2696 5750TIP3 OH273823 11.562 8.688 3.791 -0.0667 0.1624 0.4309 5750TIP3 H173824 11.584 8.598 3.815 2.0338 -0.2240 -2.3169 5750TIP3 H273825 11.474 8.682 3.753 -0.1581 -0.6228 0.7453 5751TIP3 OH273826 6.030 8.448 10.762 0.2901 -0.3140 -0.1166 5751TIP3 H173827 5.984 8.371 10.796 0.2673 -0.9649 -1.5771 5751TIP3 H273828 6.121 8.420 10.755 -0.0414 -0.9585 -2.6382 5752TIP3 OH273829 3.443 7.023 11.607 0.0048 0.5677 0.1633 5752TIP3 H173830 3.455 7.105 11.559 -1.1733 -0.1333 -1.4142 5752TIP3 H273831 3.518 6.969 11.582 0.2605 0.7929 0.4315 5753TIP3 OH273832 4.685 4.841 10.992 0.4701 0.3583 -0.6428 5753TIP3 H173833 4.747 4.843 10.920 -1.2606 1.8335 -2.1984 5753TIP3 H273834 4.628 4.766 10.972 0.6612 0.0847 -0.1815 5754TIP3 OH273835 3.135 8.198 9.417 0.6836 0.7978 0.0733 5754TIP3 H173836 3.139 8.211 9.512 0.9793 1.9434 -0.0829 5754TIP3 H273837 3.223 8.219 9.386 0.6930 0.0658 -0.4270 5755TIP3 OH273838 10.919 8.723 12.600 -0.0794 0.1083 0.1299 5755TIP3 H173839 10.936 8.811 12.635 0.7113 0.7203 -1.6757 5755TIP3 H273840 11.003 8.678 12.607 -0.5127 -0.5712 1.1574 5756TIP3 OH273841 9.469 10.966 2.903 0.4513 -0.7757 -0.1633 5756TIP3 H173842 9.452 10.947 2.995 -0.2378 -0.1357 -0.1508 5756TIP3 H273843 9.446 10.886 2.857 -0.8448 -0.5401 0.0527 5757TIP3 OH273844 0.959 7.418 1.496 -0.3169 -0.0733 0.4957 5757TIP3 H173845 0.875 7.431 1.451 -1.2073 -1.9102 1.5267 5757TIP3 H273846 0.973 7.499 1.544 -1.0033 0.6429 -0.4751 5758TIP3 OH273847 2.982 6.962 2.814 -0.3995 -0.1805 -0.0368 5758TIP3 H173848 2.994 6.874 2.849 0.6346 -0.0738 -0.0936 5758TIP3 H273849 2.963 7.016 2.891 3.1338 0.3012 0.7127 5759TIP3 OH273850 1.679 9.484 9.711 -0.1473 0.5111 -0.3956 5759TIP3 H173851 1.724 9.530 9.783 -1.0735 0.6344 0.1172 5759TIP3 H273852 1.732 9.503 9.634 0.7179 0.6031 0.1981 5760TIP3 OH273853 2.395 4.095 3.205 0.7950 0.4675 0.9594 5760TIP3 H173854 2.309 4.128 3.232 1.1111 2.6240 -0.3577 5760TIP3 H273855 2.384 4.074 3.112 1.5291 0.2178 0.9238 5761TIP3 OH273856 8.392 4.904 3.935 -0.2877 0.6014 -0.0609 5761TIP3 H173857 8.362 4.968 4.000 0.3595 1.9080 -1.0056 5761TIP3 H273858 8.369 4.942 3.850 1.0652 0.1060 -0.6937 5762TIP3 OH273859 7.873 2.326 9.676 -0.7812 0.6181 0.2013 5762TIP3 H173860 7.777 2.330 9.675 -0.7696 1.5884 -1.5460 5762TIP3 H273861 7.901 2.416 9.662 0.3895 0.2618 0.1053 5763TIP3 OH273862 9.960 8.145 2.287 0.2356 -0.1691 -0.3826 5763TIP3 H173863 9.961 8.049 2.292 3.1965 -0.3081 -1.5565 5763TIP3 H273864 10.034 8.167 2.231 0.0191 2.8548 0.3298 5764TIP3 OH273865 11.610 7.400 2.024 -0.0951 -0.1681 0.0409 5764TIP3 H173866 11.593 7.494 2.024 -2.4958 -0.5250 1.4455 5764TIP3 H273867 11.534 7.361 2.067 -0.1915 -2.9638 -2.3133 5765TIP3 OH273868 7.442 6.670 12.891 -0.2100 0.3002 0.2981 5765TIP3 H173869 7.463 6.615 12.815 -1.1619 0.6773 -0.2507 5765TIP3 H273870 7.471 6.757 12.866 -0.1527 0.3506 0.5393 5766TIP3 OH273871 9.905 8.389 3.276 0.1772 0.0437 -0.0211 5766TIP3 H173872 9.913 8.321 3.209 1.2309 -0.3542 0.4941 5766TIP3 H273873 9.877 8.342 3.355 -3.9948 0.8580 -0.7882 5767TIP3 OH273874 2.972 10.554 10.479 -0.3897 -0.1588 -0.2910 5767TIP3 H173875 2.893 10.501 10.474 0.5948 -1.6134 -1.1379 5767TIP3 H273876 3.033 10.502 10.533 1.0087 -0.5274 -2.1079 5768TIP3 OH273877 11.269 3.820 0.600 -0.0010 -0.4409 -0.1394 5768TIP3 H173878 11.176 3.805 0.583 -0.4188 2.5784 -1.1948 5768TIP3 H273879 11.275 3.824 0.695 -1.4925 1.5505 -0.0430 5769TIP3 OH273880 3.678 11.122 10.714 0.5426 0.2394 -0.2580 5769TIP3 H173881 3.762 11.129 10.759 -0.0266 0.5830 0.7807 5769TIP3 H273882 3.696 11.154 10.625 1.4600 0.4984 0.0084 5770TIP3 OH273883 5.451 9.964 0.708 -0.2367 -0.7241 0.1589 5770TIP3 H173884 5.508 9.949 0.632 -1.6164 0.6110 -1.2005 5770TIP3 H273885 5.512 9.986 0.779 1.0011 1.0800 -1.3356 5771TIP3 OH273886 7.715 8.187 9.575 -0.4016 -0.2341 0.3519 5771TIP3 H173887 7.670 8.103 9.567 0.8321 -0.9325 0.4360 5771TIP3 H273888 7.773 8.190 9.498 -0.6485 0.6714 0.1972 5772TIP3 OH273889 6.369 7.664 1.775 -0.6205 0.2765 -0.1255 5772TIP3 H173890 6.356 7.570 1.765 -4.3917 0.6650 -0.4852 5772TIP3 H273891 6.404 7.675 1.863 0.2154 -1.4491 -0.2122 5773TIP3 OH273892 1.860 2.331 12.617 0.2600 0.0201 -0.0517 5773TIP3 H173893 1.859 2.372 12.531 1.8247 -1.3906 -0.8004 5773TIP3 H273894 1.948 2.347 12.650 0.7028 -2.0883 -0.0899 5774TIP3 OH273895 6.275 7.558 11.129 -0.2724 0.0220 0.6418 5774TIP3 H173896 6.270 7.592 11.040 -0.7850 3.2410 1.7635 5774TIP3 H273897 6.244 7.467 11.122 -2.7663 0.9333 -2.0734 5775TIP3 OH273898 1.301 5.880 9.733 -0.2633 0.3685 -0.3780 5775TIP3 H173899 1.243 5.899 9.806 -0.1880 0.9180 -0.4530 5775TIP3 H273900 1.330 5.790 9.747 0.4108 0.7375 0.7159 5776TIP3 OH273901 5.366 11.690 12.015 -0.5150 0.4724 -0.1258 5776TIP3 H173902 5.273 11.707 12.025 -0.2975 0.2180 3.6152 5776TIP3 H273903 5.408 11.740 12.085 1.7802 -2.1762 0.5980 5777TIP3 OH273904 8.815 3.857 10.914 -0.1072 -0.0946 0.4011 5777TIP3 H173905 8.746 3.834 10.977 -0.2868 0.1474 0.2955 5777TIP3 H273906 8.767 3.885 10.835 0.1119 0.0153 0.3059 5778TIP3 OH273907 7.708 2.396 2.067 -0.7552 -0.2775 -0.2702 5778TIP3 H173908 7.709 2.487 2.097 -1.3651 0.0562 -1.2199 5778TIP3 H273909 7.663 2.398 1.983 -0.5982 -1.4356 -0.4109 5779TIP3 OH273910 6.683 5.281 11.821 -0.3864 -0.2334 -0.5963 5779TIP3 H173911 6.604 5.335 11.818 -0.8619 -0.9205 -3.0468 5779TIP3 H273912 6.651 5.192 11.828 -0.0694 -0.7081 -3.6061 5780TIP3 OH273913 8.909 0.908 4.231 -0.1897 0.3367 -0.0450 5780TIP3 H173914 8.948 0.920 4.144 1.0769 -1.0155 0.3075 5780TIP3 H273915 8.950 0.975 4.286 1.6957 -1.0570 0.3182 5781TIP3 OH273916 10.738 2.579 11.200 -0.2621 0.0650 -0.2057 5781TIP3 H173917 10.685 2.501 11.185 -0.4010 -0.0502 0.8675 5781TIP3 H273918 10.684 2.636 11.255 -0.5781 1.3835 -1.7932 5782TIP3 OH273919 2.208 3.678 0.821 -0.2389 -0.3877 0.2017 5782TIP3 H173920 2.114 3.670 0.808 -0.3128 0.2104 0.3359 5782TIP3 H273921 2.221 3.667 0.915 -0.2179 -0.0903 0.2345 5783TIP3 OH273922 9.142 2.192 1.730 1.0573 0.8085 0.8330 5783TIP3 H173923 9.055 2.179 1.769 -0.7867 3.3343 -2.0419 5783TIP3 H273924 9.142 2.136 1.652 1.2028 2.2879 -0.2558 5784TIP3 OH273925 7.388 3.318 12.899 -0.2173 -0.1423 0.4887 5784TIP3 H173926 7.357 3.316 12.990 -1.2101 0.1248 0.1691 5784TIP3 H273927 7.329 3.259 12.852 -0.9780 1.2180 -0.3457 5785TIP3 OH273928 0.984 5.442 3.837 -0.0196 0.4234 0.1672 5785TIP3 H173929 1.010 5.373 3.897 1.6960 1.5554 0.8281 5785TIP3 H273930 0.988 5.402 3.750 -2.6884 -1.2753 0.7412 5786TIP3 OH273931 9.235 2.565 2.795 -0.3710 0.5126 0.7087 5786TIP3 H173932 9.201 2.545 2.882 0.0298 1.4746 1.1052 5786TIP3 H273933 9.255 2.659 2.798 2.5628 -0.0102 0.6124 5787TIP3 OH273934 3.581 3.660 10.713 -0.2016 -0.0653 0.1224 5787TIP3 H173935 3.637 3.597 10.758 -0.3963 -0.9399 -0.8391 5787TIP3 H273936 3.629 3.743 10.718 1.0011 -0.7190 -0.3382 5788TIP3 OH273937 11.422 8.163 3.843 -0.1229 -0.4533 -0.2042 5788TIP3 H173938 11.422 8.093 3.778 -0.4119 -0.3948 -0.2728 5788TIP3 H273939 11.376 8.125 3.918 0.3862 -0.5880 0.0437 5789TIP3 OH273940 4.350 3.990 12.628 0.3586 -0.7271 -0.3930 5789TIP3 H173941 4.438 3.955 12.611 0.3325 -1.0866 0.1649 5789TIP3 H273942 4.342 4.066 12.570 0.5865 -1.3930 -1.3162 5790TIP3 OH273943 10.367 1.078 3.109 -1.0578 -0.5653 -0.6654 5790TIP3 H173944 10.320 1.146 3.061 0.8631 0.8051 -0.7127 5790TIP3 H273945 10.375 1.112 3.198 0.4637 -0.3980 -0.8414 5791TIP3 OH273946 10.926 1.518 9.999 0.4308 0.2861 0.0946 5791TIP3 H173947 10.938 1.496 9.907 0.2027 1.3118 -0.1883 5791TIP3 H273948 10.831 1.532 10.009 0.3562 -0.5277 0.6518 5792TIP3 OH273949 2.629 11.396 10.404 -0.3957 0.4185 -0.1459 5792TIP3 H173950 2.578 11.471 10.371 0.3176 0.7137 -0.6044 5792TIP3 H273951 2.704 11.436 10.449 -1.4684 0.0394 2.1265 5793TIP3 OH273952 8.124 9.853 0.232 0.0631 0.2564 -0.2207 5793TIP3 H173953 8.161 9.896 0.155 -2.4636 1.3246 -0.9337 5793TIP3 H273954 8.079 9.923 0.279 -0.0103 -0.7414 1.2482 5794TIP3 OH273955 0.382 8.726 0.156 -0.2923 0.7314 0.1005 5794TIP3 H173956 0.376 8.804 0.100 0.9415 0.8769 0.1426 5794TIP3 H273957 0.334 8.750 0.235 -0.3462 1.2697 -0.0883 5795TIP3 OH273958 10.892 1.301 4.752 -0.4786 -0.0600 0.8923 5795TIP3 H173959 10.829 1.367 4.783 1.0463 2.9448 -1.8089 5795TIP3 H273960 10.972 1.320 4.801 -0.4675 -1.1060 1.3022 5796TIP3 OH273961 9.115 3.869 9.132 -0.1822 0.1159 -0.2889 5796TIP3 H173962 9.141 3.937 9.195 0.7266 -0.9337 0.5156 5796TIP3 H273963 9.090 3.917 9.053 1.8276 1.3261 -0.2422 5797TIP3 OH273964 6.731 10.596 0.670 -0.0113 -0.4405 0.0424 5797TIP3 H173965 6.651 10.558 0.707 -0.2167 -0.2020 -0.1541 5797TIP3 H273966 6.700 10.657 0.603 0.1411 2.1989 2.1952 5798TIP3 OH273967 7.214 0.297 9.377 0.7312 0.0035 0.0701 5798TIP3 H173968 7.214 0.388 9.347 -3.9560 -0.4589 -2.0954 5798TIP3 H273969 7.261 0.249 9.308 1.0581 0.4469 -0.0213 5799TIP3 OH273970 11.503 3.323 11.977 -0.2956 -0.4369 -0.2267 5799TIP3 H173971 11.422 3.273 11.962 -0.5375 0.0221 -0.4779 5799TIP3 H273972 11.477 3.392 12.038 -0.0252 -0.4495 -0.0963 5800TIP3 OH273973 2.339 1.801 9.692 0.3480 -0.1392 0.6033 5800TIP3 H173974 2.368 1.732 9.751 2.3340 -0.2011 -0.3460 5800TIP3 H273975 2.266 1.763 9.643 0.6195 -1.1197 0.9416 5801TIP3 OH273976 8.915 6.514 11.501 0.0896 0.3001 -0.5731 5801TIP3 H173977 8.968 6.594 11.496 -0.5358 0.7896 0.3870 5801TIP3 H273978 8.979 6.444 11.512 0.5523 0.9169 0.9578 5802TIP3 OH273979 10.553 3.940 12.692 -0.1285 0.0925 -0.2768 5802TIP3 H173980 10.519 3.855 12.722 -0.4999 0.3052 -0.0925 5802TIP3 H273981 10.611 3.968 12.763 1.1090 -0.6563 -0.9523 5803TIP3 OH273982 11.692 6.730 1.302 0.3463 0.1298 -0.0051 5803TIP3 H173983 11.757 6.789 1.262 1.2467 -1.9342 -1.8538 5803TIP3 H273984 11.738 6.691 1.376 0.6885 -0.1685 -0.3680 5804TIP3 OH273985 2.450 0.246 9.927 -0.0880 -0.2453 0.2724 5804TIP3 H173986 2.500 0.260 9.846 -1.2497 -1.1283 -0.6326 5804TIP3 H273987 2.382 0.313 9.925 0.4704 0.3733 1.0530 5805TIP3 OH273988 5.209 9.468 4.941 0.0153 0.5616 -0.0358 5805TIP3 H173989 5.182 9.559 4.947 -0.3905 0.4025 0.6935 5805TIP3 H273990 5.163 9.435 4.863 0.3580 1.0361 -0.4422 5806TIP3 OH273991 3.541 8.974 0.891 -0.2127 0.5048 0.3288 5806TIP3 H173992 3.608 8.927 0.940 -0.7425 0.8756 1.4394 5806TIP3 H273993 3.567 8.965 0.799 0.1373 -1.2457 0.5695 5807TIP3 OH273994 4.750 0.952 4.112 -0.7017 -0.0853 -0.1625 5807TIP3 H173995 4.793 0.938 4.196 -0.9466 -1.9725 -0.3194 5807TIP3 H273996 4.688 0.880 4.104 -1.3133 0.5612 -1.5729 5808TIP3 OH273997 9.585 5.631 1.742 -0.4369 -0.1641 -0.1829 5808TIP3 H173998 9.556 5.710 1.788 0.5639 0.4394 -0.5603 5808TIP3 H273999 9.644 5.663 1.674 -0.4877 -1.1947 -0.7397 5809TIP3 OH274000 0.272 8.237 1.387 0.3989 0.1378 -0.2051 5809TIP3 H174001 0.193 8.291 1.384 -1.3925 -2.1035 2.0316 5809TIP3 H274002 0.342 8.294 1.355 -1.6770 3.0565 0.0903 5810TIP3 OH274003 0.488 9.997 11.608 -0.1685 0.1979 0.4549 5810TIP3 H174004 0.518 10.083 11.639 -0.4222 -0.1427 1.6960 5810TIP3 H274005 0.533 9.985 11.524 2.8663 -0.0532 1.9530 5811TIP3 OH274006 1.526 1.616 9.708 -0.3035 -0.2439 -0.3332 5811TIP3 H174007 1.551 1.526 9.725 1.2532 0.0571 -0.8793 5811TIP3 H274008 1.477 1.613 9.625 -0.9015 -0.6561 0.0253 5812TIP3 OH274009 11.551 7.791 2.627 -0.0598 1.2954 -0.3596 5812TIP3 H174010 11.505 7.769 2.546 0.7003 -0.0645 -0.4466 5812TIP3 H274011 11.539 7.886 2.636 0.4962 1.6233 -2.4711 5813TIP3 OH274012 6.090 8.161 1.541 -0.0274 0.6544 -0.2508 5813TIP3 H174013 6.001 8.177 1.572 -0.0867 0.9945 -0.5811 5813TIP3 H274014 6.146 8.184 1.614 -0.1560 1.6169 -0.4396 5814TIP3 OH274015 3.827 1.585 13.150 -0.4431 0.1209 -0.0224 5814TIP3 H174016 3.854 1.495 13.168 -2.1397 -0.9293 -2.2807 5814TIP3 H274017 3.897 1.621 13.096 -0.6836 -0.5269 -0.7772 5815TIP3 OH274018 3.105 9.817 3.070 -0.0475 -0.1865 0.0006 5815TIP3 H174019 3.072 9.817 2.980 0.6325 -2.7074 -0.3077 5815TIP3 H274020 3.174 9.883 3.070 -0.8198 0.6537 -0.9892 5816TIP3 OH274021 11.812 2.363 11.553 -0.1421 -0.4233 -0.2178 5816TIP3 H174022 11.747 2.306 11.595 0.5976 -0.4524 0.9188 5816TIP3 H274023 11.779 2.452 11.567 0.5770 -0.3765 1.2976 5817TIP3 OH274024 5.909 0.984 12.238 0.1099 0.2030 -0.1148 5817TIP3 H174025 5.830 0.993 12.186 -1.9474 -0.0259 2.7333 5817TIP3 H274026 5.938 0.894 12.224 -0.2975 0.1954 -0.9410 5818TIP3 OH274027 10.942 7.479 11.518 -0.2530 -0.3664 -0.1137 5818TIP3 H174028 10.874 7.443 11.460 0.2877 -1.2645 -0.2155 5818TIP3 H274029 10.928 7.434 11.601 0.8578 -1.3630 -0.4405 5819TIP3 OH274030 11.471 10.069 1.163 0.7414 0.4658 -0.1710 5819TIP3 H174031 11.565 10.079 1.177 0.6928 -0.1865 0.7776 5819TIP3 H274032 11.439 10.157 1.148 1.3023 0.8871 0.9819 5820TIP3 OH274033 6.048 4.920 9.297 -0.2434 -0.3755 -0.2282 5820TIP3 H174034 5.981 4.861 9.263 0.5166 0.0682 -2.6814 5820TIP3 H274035 6.003 4.969 9.366 -1.7127 -1.7848 -0.1162 5821TIP3 OH274036 2.291 1.167 9.641 0.1778 0.2038 0.3637 5821TIP3 H174037 2.252 1.213 9.715 2.2427 -1.3148 2.6040 5821TIP3 H274038 2.218 1.126 9.596 -1.1200 0.0419 2.4638 5822TIP3 OH274039 7.546 7.743 10.121 0.1834 0.0447 -0.3090 5822TIP3 H174040 7.636 7.766 10.101 0.1415 1.5057 1.0331 5822TIP3 H274041 7.516 7.694 10.044 2.5394 -1.7603 -0.1619 5823TIP3 OH274042 6.071 2.427 8.853 0.3672 0.3214 0.2044 5823TIP3 H174043 6.031 2.510 8.827 -0.3216 -0.1063 -0.1062 5823TIP3 H274044 6.096 2.386 8.771 -2.5850 -1.4292 0.0644 5824TIP3 OH274045 11.071 4.551 2.891 0.0413 0.4719 -0.4073 5824TIP3 H174046 11.127 4.477 2.915 0.2709 0.4630 -0.9520 5824TIP3 H274047 11.130 4.613 2.848 0.0442 1.4200 0.9219 5825TIP3 OH274048 6.554 10.114 8.576 -0.1323 0.1537 0.1020 5825TIP3 H174049 6.587 10.190 8.529 -1.2656 0.1414 -0.7554 5825TIP3 H274050 6.571 10.040 8.517 1.3783 -0.3765 1.1119 5826TIP3 OH274051 1.544 5.307 3.122 -0.1506 -0.2658 -0.5997 5826TIP3 H174052 1.625 5.325 3.170 0.1196 0.6499 -1.3530 5826TIP3 H274053 1.476 5.350 3.173 -0.2886 -1.6361 0.4164 5827TIP3 OH274054 2.793 5.644 9.778 0.2600 -0.7416 0.0891 5827TIP3 H174055 2.762 5.656 9.868 1.2071 -2.0020 0.6181 5827TIP3 H274056 2.868 5.585 9.786 0.9828 -0.0885 -1.4387 5828TIP3 OH274057 11.740 6.309 13.033 -0.7258 -0.0689 0.0291 5828TIP3 H174058 11.747 6.330 13.126 -0.8782 -1.1646 0.3046 5828TIP3 H274059 11.675 6.370 13.000 -0.4787 0.5038 0.5886 5829TIP3 OH274060 3.224 1.626 8.051 0.4118 -0.3134 0.2760 5829TIP3 H174061 3.317 1.633 8.033 0.1304 0.1572 -1.2009 5829TIP3 H274062 3.198 1.544 8.007 0.2194 -0.7283 1.1434 5830TIP3 OH274063 8.892 1.240 11.114 -0.3199 0.8895 -0.0456 5830TIP3 H174064 8.849 1.155 11.112 -1.9192 1.3759 3.9580 5830TIP3 H274065 8.827 1.301 11.077 0.0654 0.6765 -1.1125 5831TIP3 OH274066 0.564 7.781 3.555 -0.5329 0.2813 -0.0508 5831TIP3 H174067 0.539 7.863 3.597 -0.3564 0.4418 -0.2539 5831TIP3 H274068 0.482 7.740 3.530 -0.6306 0.2772 0.2785 5832TIP3 OH274069 1.177 2.649 3.126 0.7949 0.4982 -0.1579 5832TIP3 H174070 1.150 2.600 3.204 -1.1998 0.3858 -0.8676 5832TIP3 H274071 1.229 2.722 3.161 0.7019 -0.0482 1.2020 5833TIP3 OH274072 6.589 0.939 4.547 -0.3304 -0.3034 -0.2149 5833TIP3 H174073 6.569 0.930 4.454 -0.2165 0.6363 -0.3363 5833TIP3 H274074 6.541 1.017 4.575 1.1965 0.5942 0.0369 5834TIP3 OH274075 5.119 2.368 1.338 0.4057 0.0845 0.7076 5834TIP3 H174076 5.163 2.451 1.321 0.5656 0.1270 1.3179 5834TIP3 H274077 5.132 2.352 1.432 1.8842 -1.5026 0.2904 5835TIP3 OH274078 1.374 9.983 2.422 0.2074 -0.2475 -0.4684 5835TIP3 H174079 1.300 9.922 2.430 -1.3152 1.4956 -0.7847 5835TIP3 H274080 1.441 9.946 2.481 -0.9785 -1.7459 0.0129 5836TIP3 OH274081 7.295 8.619 12.086 0.3261 -0.0509 0.8088 5836TIP3 H174082 7.300 8.713 12.068 -0.2497 0.1966 1.8572 5836TIP3 H274083 7.386 8.589 12.087 0.5620 0.6618 1.2509 5837TIP3 OH274084 4.018 0.539 12.587 -0.6793 -0.6884 -0.0645 5837TIP3 H174085 4.021 0.570 12.497 -0.3162 1.5295 0.6427 5837TIP3 H274086 3.936 0.573 12.622 -0.8793 -1.6293 0.4170 5838TIP3 OH274087 8.056 5.840 2.319 -0.3388 0.3828 0.0265 5838TIP3 H174088 8.016 5.884 2.244 -0.9245 -0.6865 -0.3235 5838TIP3 H274089 8.120 5.780 2.280 -0.4920 -0.0262 0.3940 5839TIP3 OH274090 0.279 6.632 1.280 0.4167 -0.0456 0.3138 5839TIP3 H174091 0.211 6.566 1.292 0.2455 0.1211 0.2558 5839TIP3 H274092 0.239 6.714 1.311 0.0568 0.3415 -1.1215 5840TIP3 OH274093 9.139 6.460 10.011 0.3883 -0.5521 0.5209 5840TIP3 H174094 9.129 6.389 9.948 -0.9117 -1.0557 1.2396 5840TIP3 H274095 9.217 6.508 9.983 0.6244 -1.5856 -0.6359 5841TIP3 OH274096 2.145 8.590 2.168 -0.2096 0.5625 -0.5985 5841TIP3 H174097 2.237 8.576 2.190 0.5188 -0.4876 -3.8080 5841TIP3 H274098 2.098 8.524 2.219 1.1453 -0.7251 -0.9428 5842TIP3 OH274099 8.504 5.187 8.462 0.0415 0.5050 -0.0804 5842TIP3 H174100 8.444 5.253 8.425 2.3781 1.2931 -2.8880 5842TIP3 H274101 8.577 5.184 8.400 2.9335 -0.4174 3.0597 5843TIP3 OH274102 5.451 4.387 4.290 -0.5971 0.2000 0.4383 5843TIP3 H174103 5.511 4.405 4.217 -0.1724 -0.0992 0.7089 5843TIP3 H274104 5.500 4.416 4.367 0.4289 -2.7239 0.9920 5844TIP3 OH274105 9.278 4.702 8.538 -0.3574 0.3422 -0.1884 5844TIP3 H174106 9.199 4.704 8.483 -1.6014 0.5723 1.5278 5844TIP3 H274107 9.252 4.651 8.615 1.8230 -1.3544 -0.4705 5845TIP3 OH274108 11.092 7.478 0.121 -0.7356 -0.6011 -0.1924 5845TIP3 H174109 11.093 7.432 0.205 -0.7835 -0.9805 -0.3937 5845TIP3 H274110 11.170 7.534 0.123 -0.7934 -0.5299 0.1436 5846TIP3 OH274111 6.539 4.031 12.463 -0.3659 -0.2378 0.5395 5846TIP3 H174112 6.616 4.088 12.472 0.4310 -1.2534 0.3681 5846TIP3 H274113 6.474 4.070 12.521 0.7272 -0.0793 1.7227 5847TIP3 OH274114 5.345 10.105 10.103 0.2524 -0.0400 0.1753 5847TIP3 H174115 5.298 10.179 10.065 -0.5164 -0.8669 -0.5479 5847TIP3 H274116 5.341 10.037 10.035 2.6406 -0.1100 0.0152 5848TIP3 OH274117 8.248 1.894 0.121 0.0970 0.3261 0.2128 5848TIP3 H174118 8.277 1.864 0.207 -0.7525 1.4653 0.9272 5848TIP3 H274119 8.176 1.955 0.139 0.6074 1.4368 -1.2340 5849TIP3 OH274120 2.954 1.010 0.566 -0.4912 0.1179 0.5069 5849TIP3 H174121 2.961 1.104 0.583 0.0179 -0.0990 1.5751 5849TIP3 H274122 2.961 0.970 0.653 -1.3105 -0.8758 0.1227 5850TIP3 OH274123 4.310 1.581 3.105 -0.0393 0.3362 -0.0163 5850TIP3 H174124 4.314 1.487 3.087 1.1674 0.1187 1.2178 5850TIP3 H274125 4.235 1.612 3.055 -1.1011 -1.4798 0.3518 5851TIP3 OH274126 6.865 4.389 10.767 0.4461 0.1581 0.6466 5851TIP3 H174127 6.830 4.474 10.795 0.8254 0.0128 1.5914 5851TIP3 H274128 6.932 4.368 10.832 -0.3335 -1.3367 1.0187 5852TIP3 OH274129 5.308 0.857 9.140 -0.3677 0.2433 0.0760 5852TIP3 H174130 5.246 0.863 9.067 0.7170 1.1398 -0.8148 5852TIP3 H274131 5.270 0.791 9.198 -1.5159 -0.1371 -1.0461 5853TIP3 OH274132 3.453 6.862 1.889 -0.0226 -0.5209 -0.6070 5853TIP3 H174133 3.529 6.905 1.849 1.0719 -1.5525 0.3122 5853TIP3 H274134 3.421 6.925 1.953 -0.5073 0.2811 -1.6074 5854TIP3 OH274135 6.808 9.881 11.314 0.0122 -0.1699 -0.4356 5854TIP3 H174136 6.725 9.833 11.313 -0.9605 1.4595 -0.9447 5854TIP3 H274137 6.869 9.820 11.356 -1.5309 -1.2419 0.3858 5855TIP3 OH274138 7.303 3.390 8.512 -0.0387 0.0648 -0.0946 5855TIP3 H174139 7.254 3.472 8.513 -0.5700 -0.2497 0.5335 5855TIP3 H274140 7.394 3.416 8.494 -0.5430 0.5701 -2.0879 5856TIP3 OH274141 4.496 9.782 3.624 -0.0287 0.1242 -0.2168 5856TIP3 H174142 4.533 9.743 3.702 -0.7497 -1.0658 -0.4427 5856TIP3 H274143 4.406 9.751 3.622 -0.2279 0.7128 -1.1486 5857TIP3 OH274144 2.559 0.088 11.842 0.1051 0.2630 0.1962 5857TIP3 H174145 2.490 0.074 11.777 -1.2856 0.4067 1.5629 5857TIP3 H274146 2.578 0.181 11.838 0.7317 0.1043 -0.6610 5858TIP3 OH274147 4.224 11.007 12.010 0.0814 0.2464 -0.5338 5858TIP3 H174148 4.282 11.075 12.044 -1.7074 2.5905 -1.8411 5858TIP3 H274149 4.152 11.004 12.073 1.2570 -2.2636 0.8043 5859TIP3 OH274150 10.751 1.501 3.640 -0.3998 -0.3353 0.0260 5859TIP3 H174151 10.676 1.443 3.653 -0.1283 -0.4584 1.1459 5859TIP3 H274152 10.714 1.589 3.640 -0.4379 -0.3291 1.6739 5860TIP3 OH274153 5.365 11.416 4.489 -0.4749 -0.3321 -0.3738 5860TIP3 H174154 5.304 11.484 4.459 -1.3366 -0.8381 0.1924 5860TIP3 H274155 5.323 11.379 4.567 -0.1439 -1.6798 -0.8118 5861TIP3 OH274156 4.715 6.402 8.760 0.4276 -0.3922 0.0485 5861TIP3 H174157 4.772 6.461 8.809 0.6634 -1.4893 1.1254 5861TIP3 H274158 4.758 6.394 8.674 1.1112 -0.0593 0.3503 5862TIP3 OH274159 4.087 10.826 2.618 -0.0709 -0.5800 -0.0913 5862TIP3 H174160 4.171 10.786 2.642 0.8580 -0.4227 -2.7969 5862TIP3 H274161 4.024 10.785 2.677 1.7188 -1.4743 1.3326 5863TIP3 OH274162 9.212 3.174 13.047 -0.5069 0.5482 0.7579 5863TIP3 H174163 9.156 3.237 13.002 1.4110 2.1297 0.4455 5863TIP3 H274164 9.236 3.110 12.979 -1.5723 0.0591 0.8105 5864TIP3 OH274165 11.679 11.768 2.747 -0.2048 -0.3458 0.1371 5864TIP3 H174166 11.712 11.808 2.827 1.1699 -1.4774 0.1652 5864TIP3 H274167 11.752 11.717 2.713 -1.5232 -1.8898 -0.5247 5865TIP3 OH274168 1.556 4.460 0.573 0.0603 0.1277 0.6392 5865TIP3 H174169 1.573 4.410 0.493 -0.8555 1.0268 -0.1407 5865TIP3 H274170 1.638 4.507 0.590 0.1163 0.2826 -0.0302 5866TIP3 OH274171 10.806 9.480 1.909 0.2980 -0.8128 0.1601 5866TIP3 H174172 10.891 9.516 1.934 0.1861 -0.7250 0.4182 5866TIP3 H274173 10.815 9.386 1.925 0.5235 -0.8779 -0.3225 5867TIP3 OH274174 11.452 3.158 9.486 0.1985 0.1395 0.0662 5867TIP3 H174175 11.447 3.089 9.551 0.1673 -0.2877 -0.3853 5867TIP3 H274176 11.534 3.204 9.505 -0.7432 1.2837 1.6559 5868TIP3 OH274177 6.116 0.280 8.948 -0.4484 -0.2853 -0.1519 5868TIP3 H174178 6.069 0.200 8.971 1.4016 -1.5239 -0.4648 5868TIP3 H274179 6.208 0.258 8.960 0.1100 1.9615 0.2124 5869TIP3 OH274180 2.375 8.244 3.021 -0.5424 -0.5591 -0.3139 5869TIP3 H174181 2.404 8.321 2.972 0.2122 -0.6112 0.0395 5869TIP3 H274182 2.336 8.187 2.955 0.6823 -0.7394 -0.9081 5870TIP3 OH274183 10.622 1.464 10.610 -0.0959 -0.1670 -1.0637 5870TIP3 H174184 10.655 1.507 10.531 1.2445 -0.9945 -0.9954 5870TIP3 H274185 10.608 1.373 10.582 -2.0397 0.0828 -0.9862 5871TIP3 OH274186 4.704 8.616 1.105 0.5288 -0.3665 -0.6021 5871TIP3 H174187 4.701 8.610 1.009 -3.1446 0.4238 -0.7062 5871TIP3 H274188 4.645 8.546 1.135 -0.5625 1.1059 0.8831 5872TIP3 OH274189 2.518 1.807 10.678 0.0006 -1.2716 0.0060 5872TIP3 H174190 2.570 1.859 10.739 -0.1170 -2.2254 0.9506 5872TIP3 H274191 2.493 1.869 10.609 -1.1356 0.2609 1.6819 5873TIP3 OH274192 2.355 3.071 10.190 0.7447 -0.0290 -0.4861 5873TIP3 H174193 2.310 3.020 10.257 0.3763 0.6180 -0.2280 5873TIP3 H274194 2.447 3.068 10.215 1.0156 -2.0968 -1.4989 5874TIP3 OH274195 6.098 6.125 0.256 0.7339 -0.0153 -0.0270 5874TIP3 H174196 6.043 6.111 0.333 -1.5918 -2.8874 -1.9819 5874TIP3 H274197 6.185 6.096 0.283 0.0192 -0.7822 1.5667 5875TIP3 OH274198 11.679 3.137 11.977 0.2119 -0.0849 -0.4021 5875TIP3 H174199 11.606 3.198 11.969 1.3977 1.6344 0.9410 5875TIP3 H274200 11.687 3.122 12.071 0.4738 -1.7030 -0.6529 5876TIP3 OH274201 3.967 0.999 10.093 0.2830 -0.0562 -0.2613 5876TIP3 H174202 4.054 1.022 10.061 0.7091 -0.8758 0.2917 5876TIP3 H274203 3.976 0.993 10.188 -0.5618 0.6183 -0.1291 5877TIP3 OH274204 11.041 7.396 2.743 0.1374 0.2255 -0.0883 5877TIP3 H174205 11.080 7.374 2.659 0.2394 -1.4433 0.3672 5877TIP3 H274206 10.988 7.320 2.766 0.8265 0.2448 1.7589 5878TIP3 OH274207 10.078 3.451 4.528 0.3207 -0.3158 0.7244 5878TIP3 H174208 10.091 3.527 4.584 -0.9260 -0.4801 1.2679 5878TIP3 H274209 10.090 3.485 4.439 0.4969 0.3503 0.9925 5879TIP3 OH274210 5.774 8.969 10.689 -0.3619 0.0760 -0.0430 5879TIP3 H174211 5.766 8.903 10.757 -2.3010 0.1336 -0.1597 5879TIP3 H274212 5.788 9.051 10.737 0.6187 -0.2013 0.1611 5880TIP3 OH274213 4.197 3.780 2.339 -0.8093 -0.0920 0.2504 5880TIP3 H174214 4.176 3.772 2.246 -1.7384 2.1644 0.2102 5880TIP3 H274215 4.253 3.858 2.344 0.9607 -1.3646 1.3634 5881TIP3 OH274216 0.426 11.283 12.438 0.0303 0.3549 -0.3718 5881TIP3 H174217 0.395 11.218 12.501 -0.6697 -0.7233 -1.7695 5881TIP3 H274218 0.443 11.361 12.491 -4.3870 0.8706 0.7170 5882TIP3 OH274219 9.593 6.249 0.205 -0.7766 -0.2618 0.0986 5882TIP3 H174220 9.560 6.207 0.285 0.1094 0.4618 0.8658 5882TIP3 H274221 9.515 6.264 0.152 -1.9674 2.5320 2.3592 5883TIP3 OH274222 4.584 9.152 2.308 0.1395 0.1970 -0.0911 5883TIP3 H174223 4.522 9.221 2.332 0.5601 0.4151 0.3913 5883TIP3 H274224 4.583 9.092 2.383 0.4054 0.1325 -0.1368 5884TIP3 OH274225 10.385 0.489 11.101 0.1053 0.1965 0.2411 5884TIP3 H174226 10.391 0.470 11.008 -0.6712 1.3390 -0.0627 5884TIP3 H274227 10.370 0.403 11.142 -0.4639 -0.2094 -0.7809 5885TIP3 OH274228 7.634 9.080 2.727 -0.0434 -0.1762 0.4213 5885TIP3 H174229 7.725 9.054 2.740 0.1030 0.3690 0.5230 5885TIP3 H274230 7.590 9.056 2.808 0.4983 1.6245 1.2814 5886TIP3 OH274231 10.199 4.635 2.978 -0.3546 0.0584 -0.6000 5886TIP3 H174232 10.227 4.660 2.889 -2.9801 -0.2765 -1.5945 5886TIP3 H274233 10.176 4.543 2.970 -0.9365 0.1155 0.3662 5887TIP3 OH274234 1.662 9.103 9.174 -0.3113 -0.1681 0.2721 5887TIP3 H174235 1.671 9.196 9.155 -0.6346 -0.1022 0.4347 5887TIP3 H274236 1.749 9.066 9.158 -0.1819 0.1622 0.2148 5888TIP3 OH274237 3.303 9.494 3.204 0.0205 -0.3429 0.6170 5888TIP3 H174238 3.293 9.405 3.172 3.8100 -0.5532 -0.4138 5888TIP3 H274239 3.333 9.544 3.128 -0.4398 1.4653 1.5711 5889TIP3 OH274240 3.499 5.564 9.930 0.2356 0.1740 0.0468 5889TIP3 H174241 3.405 5.557 9.911 -0.2869 3.1584 0.9748 5889TIP3 H274242 3.506 5.542 10.023 0.3138 0.5765 0.1415 5890TIP3 OH274243 10.095 3.557 8.052 -1.1083 -0.0250 0.1143 5890TIP3 H174244 10.115 3.502 8.127 -3.4569 0.7806 1.4577 5890TIP3 H274245 10.011 3.524 8.020 -1.4911 1.3855 -0.4044 5891TIP3 OH274246 1.787 10.940 3.246 0.6184 -0.0800 -0.0158 5891TIP3 H174247 1.703 10.980 3.222 1.2195 1.4914 0.3388 5891TIP3 H274248 1.823 10.909 3.163 1.0892 2.1175 -0.7162 5892TIP3 OH274249 0.212 11.202 11.108 0.5415 -0.1320 0.0664 5892TIP3 H174250 0.207 11.265 11.036 -1.6347 -1.1120 -0.7381 5892TIP3 H274251 0.275 11.137 11.079 2.5099 1.3785 0.7348 5893TIP3 OH274252 8.112 10.858 4.575 0.1878 -0.5244 0.5426 5893TIP3 H174253 8.042 10.793 4.565 -0.0676 0.0312 -1.7573 5893TIP3 H274254 8.103 10.916 4.500 2.1397 0.5391 1.0457 5894TIP3 OH274255 1.680 11.096 3.680 0.4615 -0.1840 -0.0925 5894TIP3 H174256 1.591 11.079 3.648 0.4662 -0.2366 -0.0776 5894TIP3 H274257 1.737 11.054 3.615 0.5249 1.0663 -0.8800 5895TIP3 OH274258 4.261 6.121 2.140 -0.2975 0.1852 -0.4436 5895TIP3 H174259 4.344 6.165 2.159 0.5575 -1.4770 -0.0971 5895TIP3 H274260 4.216 6.116 2.225 -1.1090 1.6875 -0.7454 5896TIP3 OH274261 7.407 4.491 11.390 -0.1133 -0.7928 -0.3730 5896TIP3 H174262 7.458 4.453 11.319 2.1606 0.3271 0.5611 5896TIP3 H274263 7.341 4.544 11.346 0.6944 -0.8009 -1.6532 5897TIP3 OH274264 11.406 1.206 9.968 0.0705 -0.3502 0.3415 5897TIP3 H174265 11.347 1.266 9.924 -0.5043 -0.9535 0.2802 5897TIP3 H274266 11.389 1.219 10.062 -1.6479 -1.9624 0.2997 5898TIP3 OH274267 10.865 4.634 9.626 -0.1614 0.2517 -0.2583 5898TIP3 H174268 10.893 4.704 9.568 -1.8024 0.9369 -0.2818 5898TIP3 H274269 10.834 4.565 9.566 -0.9669 0.5750 -0.2267 5899TIP3 OH274270 0.531 11.485 0.889 0.3641 -0.1887 0.8630 5899TIP3 H174271 0.570 11.416 0.942 -0.4508 -1.7021 -0.3955 5899TIP3 H274272 0.449 11.507 0.933 1.2675 1.0196 2.0154 5900TIP3 OH274273 8.640 4.025 3.411 0.2015 0.2157 0.5205 5900TIP3 H174274 8.645 4.088 3.339 1.3357 -0.9776 -0.4974 5900TIP3 H274275 8.601 4.074 3.483 1.8819 2.3597 0.0665 5901TIP3 OH274276 5.301 1.988 10.490 0.4672 -0.1799 0.4591 5901TIP3 H174277 5.217 1.977 10.534 -0.3044 0.2165 -0.8725 5901TIP3 H274278 5.289 2.064 10.434 1.3845 -0.7153 -0.4995 5902TIP3 OH274279 10.256 1.384 1.643 -0.0194 0.1518 0.3711 5902TIP3 H174280 10.243 1.356 1.553 0.9730 0.6827 0.0491 5902TIP3 H274281 10.348 1.408 1.648 -0.1445 0.4734 1.4301 5903TIP3 OH274282 10.876 5.567 9.754 -0.6933 0.4032 -0.3870 5903TIP3 H174283 10.846 5.544 9.842 -0.0461 0.4674 -0.1440 5903TIP3 H274284 10.921 5.488 9.723 -0.2326 0.6450 -0.3464 5904TIP3 OH274285 2.471 4.231 12.249 0.3232 -0.3575 -0.2302 5904TIP3 H174286 2.480 4.171 12.175 -0.5242 -0.6322 -0.1167 5904TIP3 H274287 2.418 4.303 12.215 0.2068 -0.3242 0.0200 5905TIP3 OH274288 11.611 10.842 4.807 0.9766 -0.1641 -0.3327 5905TIP3 H174289 11.568 10.780 4.748 -1.5660 1.4640 -0.3511 5905TIP3 H274290 11.641 10.913 4.749 0.6715 0.2715 0.0348 5906TIP3 OH274291 0.097 0.903 9.133 0.2361 0.4452 -0.2982 5906TIP3 H174292 0.051 0.885 9.051 1.1349 0.3668 -0.8051 5906TIP3 H274293 0.095 0.998 9.142 -0.9531 0.3850 0.2526 5907TIP3 OH274294 8.290 10.440 10.455 0.1337 -0.0793 -0.4798 5907TIP3 H174295 8.235 10.445 10.534 0.8531 -0.1098 0.0366 5907TIP3 H274296 8.373 10.480 10.482 0.2507 0.2755 -1.3494 5908TIP3 OH274297 5.649 11.782 0.427 0.3312 -0.0477 -0.5641 5908TIP3 H174298 5.671 11.710 0.368 1.0261 1.2598 -1.9928 5908TIP3 H274299 5.730 11.798 0.477 -0.0600 -0.7364 0.3136 5909TIP3 OH274300 9.175 3.603 8.486 0.5152 0.3717 0.1947 5909TIP3 H174301 9.204 3.572 8.572 -1.8190 0.8871 1.2360 5909TIP3 H274302 9.142 3.692 8.502 -1.6201 -0.1782 -0.8392 5910TIP3 OH274303 2.559 2.742 11.621 0.2403 -0.1350 -0.2724 5910TIP3 H174304 2.612 2.727 11.543 -0.6306 -1.4061 -0.6490 5910TIP3 H274305 2.486 2.796 11.591 0.4886 0.3180 -0.0808 5911TIP3 OH274306 0.438 9.252 10.312 -0.0497 0.0094 0.1692 5911TIP3 H174307 0.460 9.182 10.373 0.7675 1.0804 1.1367 5911TIP3 H274308 0.521 9.271 10.267 -0.3678 0.0619 -0.4012 5912TIP3 OH274309 2.369 4.381 11.128 0.1767 -0.3113 -0.7115 5912TIP3 H174310 2.321 4.371 11.211 2.0357 0.2778 0.5068 5912TIP3 H274311 2.460 4.359 11.150 1.0520 1.5416 -2.1425 5913TIP3 OH274312 1.052 4.035 11.719 -0.2340 -0.6079 0.8547 5913TIP3 H174313 0.984 4.050 11.653 0.9785 1.0299 -0.1009 5913TIP3 H274314 1.058 3.940 11.726 1.9612 -1.1661 -4.0751 5914TIP3 OH274315 9.122 10.775 9.098 0.2136 -0.1403 -0.2076 5914TIP3 H174316 9.172 10.852 9.072 0.9890 -0.0871 1.3435 5914TIP3 H274317 9.030 10.803 9.094 0.2587 -0.0838 -2.5645 5915TIP3 OH274318 10.698 0.913 2.787 0.7395 -0.1075 -0.4734 5915TIP3 H174319 10.778 0.860 2.788 -1.0484 -3.0509 -0.1526 5915TIP3 H274320 10.657 0.892 2.703 0.0749 1.0238 -0.4455 5916TIP3 OH274321 1.904 0.639 1.507 0.1072 -0.7622 0.1518 5916TIP3 H174322 1.842 0.612 1.574 0.4668 -1.1652 0.3276 5916TIP3 H274323 1.861 0.617 1.424 -0.4980 0.0850 0.2309 5917TIP3 OH274324 11.294 5.133 12.008 0.1216 -0.9939 -0.6307 5917TIP3 H174325 11.316 5.132 12.101 -0.8879 0.9490 -0.3137 5917TIP3 H274326 11.343 5.060 11.970 2.5737 -0.2733 0.9588 5918TIP3 OH274327 10.835 10.152 9.423 0.3907 0.1024 0.3720 5918TIP3 H174328 10.883 10.118 9.499 -0.3805 -2.5371 -0.2143 5918TIP3 H274329 10.757 10.193 9.460 0.3215 -0.6277 1.0604 5919TIP3 OH274330 1.264 3.071 0.361 -0.1966 -0.0629 -0.1593 5919TIP3 H174331 1.210 3.005 0.317 0.2874 0.4531 -1.5727 5919TIP3 H274332 1.338 3.020 0.397 0.0582 -0.3386 -1.0447 5920TIP3 OH274333 7.217 8.291 0.264 0.5980 0.0234 0.4991 5920TIP3 H174334 7.217 8.384 0.286 0.8769 0.0875 0.2368 5920TIP3 H274335 7.309 8.267 0.262 0.5057 -0.3730 1.0297 5921TIP3 OH274336 0.849 8.497 3.280 0.1308 -0.1259 -0.3450 5921TIP3 H174337 0.775 8.473 3.336 -0.4809 0.4738 -0.8797 5921TIP3 H274338 0.913 8.427 3.294 -0.2834 -0.3381 0.5837 5922TIP3 OH274339 2.475 2.707 0.653 -0.0173 -0.1478 -0.0475 5922TIP3 H174340 2.501 2.797 0.631 -0.9547 0.7989 2.3463 5922TIP3 H274341 2.381 2.704 0.635 -0.7947 0.6214 3.1884 5923TIP3 OH274342 5.053 9.609 2.543 -0.8919 0.5340 0.4162 5923TIP3 H174343 5.138 9.615 2.499 -0.1302 -1.5375 1.5065 5923TIP3 H274344 5.075 9.600 2.635 -2.3167 0.2583 0.7401 5924TIP3 OH274345 4.617 4.476 0.564 0.1527 0.5095 0.6163 5924TIP3 H174346 4.677 4.473 0.490 0.5125 1.5474 0.8438 5924TIP3 H274347 4.535 4.440 0.531 0.3195 0.9368 -0.2727 5925TIP3 OH274348 6.391 10.321 2.537 -0.3238 0.1071 0.9338 5925TIP3 H174349 6.349 10.255 2.592 -1.2868 2.0211 2.6343 5925TIP3 H274350 6.484 10.305 2.548 -0.5314 -1.2895 0.8730 5926TIP3 OH274351 5.376 0.787 11.271 -0.0220 -0.1533 0.4389 5926TIP3 H174352 5.370 0.881 11.288 -2.2751 -0.2846 0.6586 5926TIP3 H274353 5.330 0.746 11.344 0.8468 -1.4357 0.2936 5927TIP3 OH274354 3.235 2.887 10.851 -0.0002 -0.0552 -0.0176 5927TIP3 H174355 3.195 2.942 10.918 1.2525 0.6016 0.2199 5927TIP3 H274356 3.293 2.945 10.802 -0.7759 -0.5482 -1.6215 5928TIP3 OH274357 9.108 5.116 11.196 -0.2818 -0.0357 -0.2383 5928TIP3 H174358 9.174 5.180 11.223 -1.1136 0.0147 1.7852 5928TIP3 H274359 9.025 5.164 11.197 -0.6495 -0.6395 -0.7070 5929TIP3 OH274360 10.001 6.691 2.089 -0.3972 -0.1233 -0.1364 5929TIP3 H174361 9.970 6.630 2.155 -0.0539 -2.2159 -1.8013 5929TIP3 H274362 9.921 6.728 2.051 -0.6847 -0.8986 -0.3000 5930TIP3 OH274363 4.767 0.704 2.185 0.2251 0.1258 -0.2756 5930TIP3 H174364 4.844 0.734 2.233 -0.5403 1.5761 0.0978 5930TIP3 H274365 4.801 0.675 2.100 1.6132 -2.5315 1.0629 5931TIP3 OH274366 10.987 6.659 0.554 0.4782 -0.1790 -0.2534 5931TIP3 H174367 10.946 6.613 0.481 -0.1608 0.3372 -0.2350 5931TIP3 H274368 11.040 6.728 0.513 -0.7811 0.8475 -0.2310 5932TIP3 OH274369 9.092 11.424 12.678 0.4928 -0.4432 -0.1523 5932TIP3 H174370 9.135 11.338 12.677 -0.5550 -1.0099 -1.5248 5932TIP3 H274371 9.012 11.410 12.627 0.5940 1.4966 -0.9171 5933TIP3 OH274372 1.102 7.114 10.352 0.1744 0.0797 0.4146 5933TIP3 H174373 1.132 7.057 10.423 -0.9257 -0.4584 0.4766 5933TIP3 H274374 1.024 7.156 10.386 0.5629 1.0848 0.0966 5934TIP3 OH274375 1.339 6.755 0.263 -0.1932 0.4009 -0.3069 5934TIP3 H174376 1.346 6.842 0.223 0.7757 0.6710 0.4210 5934TIP3 H274377 1.389 6.761 0.344 -0.1897 -0.8121 -0.1954 5935TIP3 OH274378 6.574 3.185 2.861 0.3968 0.2797 -0.0981 5935TIP3 H174379 6.499 3.244 2.858 -1.1608 -1.6158 -0.4734 5935TIP3 H274380 6.572 3.149 2.950 -0.4640 -1.3122 -0.7098 5936TIP3 OH274381 1.412 2.014 9.922 0.3465 -0.4430 0.0084 5936TIP3 H174382 1.403 1.963 10.003 1.3734 0.0297 0.4334 5936TIP3 H274383 1.487 1.976 9.877 0.6272 0.1742 -0.0612 5937TIP3 OH274384 4.328 10.614 0.063 -0.2578 -0.0040 0.0243 5937TIP3 H174385 4.307 10.587 0.152 -0.1705 0.6731 0.2564 5937TIP3 H274386 4.370 10.538 0.024 -2.7377 -1.2809 -0.3465 5938TIP3 OH274387 0.844 2.250 8.335 0.1221 0.0689 0.0661 5938TIP3 H174388 0.891 2.272 8.255 -0.6454 1.4960 -0.0199 5938TIP3 H274389 0.780 2.185 8.308 -0.7149 1.1726 -0.6833 5939TIP3 OH274390 8.723 11.768 12.214 0.2206 -0.0876 -0.2917 5939TIP3 H174391 8.700 11.807 12.298 0.7052 -2.0438 0.8214 5939TIP3 H274392 8.814 11.794 12.199 1.0837 -1.9462 1.2415 5940TIP3 OH274393 0.189 1.630 10.067 0.4154 -0.4238 -0.4071 5940TIP3 H174394 0.246 1.576 10.012 1.1520 -0.4192 0.3258 5940TIP3 H274395 0.234 1.633 10.152 -0.4309 0.0026 0.0371 5941TIP3 OH274396 0.418 5.326 0.337 0.2014 0.4642 0.0670 5941TIP3 H174397 0.471 5.317 0.258 0.1998 0.4956 0.0625 5941TIP3 H274398 0.458 5.266 0.400 1.4055 1.8471 0.6860 5942TIP3 OH274399 8.902 5.065 3.929 0.4213 -0.4175 -0.5412 5942TIP3 H174400 8.858 5.151 3.931 -2.2287 -1.5960 -2.3101 5942TIP3 H274401 8.933 5.052 4.018 0.3047 2.0645 -0.0566 5943TIP3 OH274402 9.769 8.233 2.779 0.2536 -0.5368 -0.2581 5943TIP3 H174403 9.782 8.323 2.809 1.1036 -0.3431 -1.1859 5943TIP3 H274404 9.688 8.205 2.822 0.4577 0.3610 0.7395 5944TIP3 OH274405 4.427 8.808 0.879 -0.2249 0.1227 -0.0110 5944TIP3 H174406 4.455 8.889 0.838 0.5608 -1.0444 -1.9232 5944TIP3 H274407 4.479 8.802 0.959 0.2742 1.1111 -0.2464 5945TIP3 OH274408 4.069 0.836 12.486 -0.3881 0.1458 -0.4534 5945TIP3 H174409 4.130 0.843 12.559 -1.3974 1.0883 0.3246 5945TIP3 H274410 4.113 0.882 12.414 -0.0893 0.6273 0.0287 5946TIP3 OH274411 6.303 3.502 8.448 -0.4337 -1.0767 -0.1683 5946TIP3 H174412 6.351 3.466 8.374 -0.3576 -2.3258 0.4435 5946TIP3 H274413 6.216 3.462 8.442 -0.1660 -1.8647 0.8553 5947TIP3 OH274414 8.844 5.073 8.811 0.1178 -0.1601 0.6618 5947TIP3 H174415 8.775 5.066 8.744 -0.0319 -1.6184 0.9377 5947TIP3 H274416 8.914 5.017 8.778 0.4229 -0.1499 1.2920 5948TIP3 OH274417 9.416 1.271 0.712 0.1721 0.2577 0.2896 5948TIP3 H174418 9.335 1.272 0.661 0.5220 -0.7843 -0.3069 5948TIP3 H274419 9.399 1.206 0.781 -0.2696 1.5936 1.5042 5949TIP3 OH274420 3.069 7.555 0.445 -0.0110 0.5475 0.4213 5949TIP3 H174421 3.030 7.639 0.423 0.1746 0.8628 1.2601 5949TIP3 H274422 3.043 7.539 0.536 -0.4357 -0.5284 0.1152 5950TIP3 OH274423 3.577 9.199 2.677 -0.0484 0.1997 -0.3653 5950TIP3 H174424 3.495 9.154 2.655 -0.2717 0.9443 -1.1148 5950TIP3 H274425 3.593 9.258 2.603 2.4790 -1.6768 -1.4535 5951TIP3 OH274426 6.193 8.486 2.283 0.5271 -0.1076 0.3698 5951TIP3 H174427 6.245 8.406 2.285 0.2680 -0.3194 -0.9588 5951TIP3 H274428 6.131 8.473 2.211 0.7140 1.4294 -0.0999 5952TIP3 OH274429 8.841 4.750 12.682 0.1068 -0.1701 -0.7777 5952TIP3 H174430 8.810 4.797 12.605 0.4051 0.4305 -0.5421 5952TIP3 H274431 8.922 4.796 12.706 0.1082 -0.4638 -0.2151 5953TIP3 OH274432 8.878 8.071 8.969 0.3658 -0.2298 0.0099 5953TIP3 H174433 8.793 8.114 8.977 0.1572 -0.7946 1.0819 5953TIP3 H274434 8.913 8.101 8.885 0.3789 2.2693 0.8326 5954TIP3 OH274435 11.098 10.450 4.289 0.3488 -0.5600 0.4215 5954TIP3 H174436 11.130 10.384 4.350 1.1143 -0.2732 0.3396 5954TIP3 H274437 11.076 10.525 4.344 1.7824 -0.0193 0.2801 5955TIP3 OH274438 7.907 1.510 2.448 -0.0048 0.0638 -0.5567 5955TIP3 H174439 7.911 1.588 2.393 -0.3190 1.2008 0.9613 5955TIP3 H274440 7.814 1.502 2.470 0.4999 2.1541 3.1373 5956TIP3 OH274441 10.799 6.964 9.588 0.1253 0.3433 -0.3622 5956TIP3 H174442 10.847 7.041 9.618 0.1628 -0.1906 1.0038 5956TIP3 H274443 10.851 6.890 9.618 -0.0095 -0.2374 -1.5001 5957TIP3 OH274444 0.131 1.142 4.598 -0.1316 -0.1897 -0.4576 5957TIP3 H174445 0.169 1.056 4.618 -2.4184 -0.8494 1.5218 5957TIP3 H274446 0.199 1.205 4.622 1.4502 -1.3945 -1.5761 5958TIP3 OH274447 1.262 7.765 11.831 -0.8741 0.2050 -0.2683 5958TIP3 H174448 1.347 7.804 11.807 -0.8012 1.8173 2.1954 5958TIP3 H274449 1.268 7.674 11.802 1.8438 0.1765 0.1190 5959TIP3 OH274450 6.113 8.454 1.520 -0.3903 -0.1051 0.4985 5959TIP3 H174451 6.119 8.375 1.468 0.1985 -0.3097 0.8646 5959TIP3 H274452 6.152 8.431 1.604 1.4065 1.0565 0.0353 5960TIP3 OH274453 3.667 10.525 10.229 -0.6843 -0.6178 0.2294 5960TIP3 H174454 3.738 10.495 10.285 1.4719 1.7142 -1.0731 5960TIP3 H274455 3.702 10.600 10.183 -3.8065 0.2439 -1.0329 5961TIP3 OH274456 0.532 5.050 10.024 -0.0679 -0.2154 -0.5543 5961TIP3 H174457 0.524 4.955 10.024 -0.9554 -0.1480 -0.2261 5961TIP3 H274458 0.627 5.066 10.019 0.0525 -1.0969 -1.6476 5962TIP3 OH274459 8.713 11.225 9.589 -0.2970 -0.3625 0.3784 5962TIP3 H174460 8.639 11.275 9.554 0.7055 -0.1383 -1.5698 5962TIP3 H274461 8.791 11.275 9.562 0.6003 -0.8641 1.9198 5963TIP3 OH274462 1.516 7.950 12.345 -0.1847 0.5320 0.4261 5963TIP3 H174463 1.430 7.964 12.306 -0.5331 -1.7405 0.2072 5963TIP3 H274464 1.508 7.865 12.390 1.6426 0.7661 1.2670 5964TIP3 OH274465 1.405 1.707 0.726 0.2182 -0.5629 -0.1533 5964TIP3 H174466 1.390 1.626 0.677 0.9916 0.0902 -1.4875 5964TIP3 H274467 1.317 1.734 0.753 -0.1176 -1.4557 -0.2937 5965TIP3 OH274468 9.394 4.162 8.918 -0.3345 0.2853 0.5791 5965TIP3 H174469 9.448 4.241 8.921 -1.4209 1.1606 -0.9696 5965TIP3 H274470 9.424 4.109 8.991 3.1963 0.3260 -0.6479 5966TIP3 OH274471 2.607 6.037 9.426 -0.5273 0.4073 -0.3612 5966TIP3 H174472 2.692 6.013 9.390 -0.4211 0.0863 0.0870 5966TIP3 H274473 2.628 6.086 9.506 -0.7474 1.6603 -1.0486 5967TIP3 OH274474 8.446 6.352 9.983 0.3278 0.2744 0.1782 5967TIP3 H174475 8.485 6.359 9.896 -0.6281 0.7193 -0.2274 5967TIP3 H274476 8.354 6.331 9.966 0.1357 0.3560 1.0782 5968TIP3 OH274477 11.337 5.975 9.907 -0.2126 -0.4877 -0.3427 5968TIP3 H174478 11.307 5.913 9.974 -2.1411 0.4794 -0.2316 5968TIP3 H274479 11.388 6.039 9.955 -0.0054 -0.8193 -0.1141 5969TIP3 OH274480 4.741 4.305 3.716 0.3282 -0.4508 0.4178 5969TIP3 H174481 4.735 4.245 3.642 -1.2343 1.0568 -0.7552 5969TIP3 H274482 4.806 4.370 3.688 -0.9710 0.6708 -0.0985 5970TIP3 OH274483 6.531 10.869 11.222 -0.3412 0.4868 -0.0690 5970TIP3 H174484 6.440 10.870 11.253 -0.5012 -0.9642 -0.3683 5970TIP3 H274485 6.534 10.793 11.163 0.6535 1.4930 -1.3706 5971TIP3 OH274486 3.813 4.067 0.587 0.3265 0.3352 0.3220 5971TIP3 H174487 3.841 3.978 0.609 -1.6978 -0.2366 0.7708 5971TIP3 H274488 3.732 4.080 0.636 -0.2383 1.8854 -0.9189 5972TIP3 OH274489 8.245 2.186 3.417 0.9732 0.3307 -0.4051 5972TIP3 H174490 8.274 2.249 3.351 1.9740 -0.8166 -1.1098 5972TIP3 H274491 8.150 2.181 3.406 1.1376 0.0045 -1.9231 5973TIP3 OH274492 6.280 4.868 8.042 0.0495 0.1241 -0.2966 5973TIP3 H174493 6.330 4.941 8.006 0.4988 0.4234 0.8891 5973TIP3 H274494 6.235 4.905 8.118 -2.7881 0.1179 -1.8267 5974TIP3 OH274495 10.746 2.784 2.417 -0.2178 -0.8058 -0.3501 5974TIP3 H174496 10.740 2.689 2.415 1.1175 -0.9181 0.0878 5974TIP3 H274497 10.657 2.814 2.398 -1.2363 -2.1587 1.8454 5975TIP3 OH274498 9.707 0.224 3.224 1.0837 0.1554 -0.1138 5975TIP3 H174499 9.792 0.196 3.256 0.2973 -1.8566 0.3255 5975TIP3 H274500 9.643 0.178 3.278 -0.3291 1.7803 -0.2664 5976TIP3 OH274501 6.513 0.233 9.488 0.4441 -0.3135 -0.3554 5976TIP3 H174502 6.580 0.247 9.555 -0.5796 1.0500 0.4235 5976TIP3 H274503 6.467 0.154 9.517 -0.2431 0.4813 0.8002 5977TIP3 OH274504 5.726 3.046 10.657 -0.5589 -0.0107 0.5542 5977TIP3 H174505 5.785 3.057 10.732 0.5357 -2.5598 0.1684 5977TIP3 H274506 5.751 3.116 10.597 -0.0538 0.8271 1.6954 5978TIP3 OH274507 10.627 2.808 3.671 -0.5176 -0.0643 -0.1920 5978TIP3 H174508 10.611 2.762 3.589 -2.0101 -0.6118 0.3665 5978TIP3 H274509 10.646 2.898 3.645 0.3816 -0.5162 -1.1921 5979TIP3 OH274510 4.757 5.989 0.854 0.5141 -0.1102 0.4013 5979TIP3 H174511 4.825 5.933 0.891 0.7284 -0.0134 0.1543 5979TIP3 H274512 4.787 6.079 0.870 0.7243 -0.0673 -0.2190 5980TIP3 OH274513 0.177 9.629 12.279 -0.3344 -0.2851 -0.7761 5980TIP3 H174514 0.133 9.617 12.363 1.3598 0.0895 0.2110 5980TIP3 H274515 0.121 9.690 12.231 0.2915 2.1694 1.4170 5981TIP3 OH274516 6.490 2.879 3.818 -0.4165 0.1860 -0.1948 5981TIP3 H174517 6.556 2.810 3.832 -0.6001 0.1104 0.3149 5981TIP3 H274518 6.431 2.842 3.753 -0.7172 -0.2905 0.3382 5982TIP3 OH274519 5.372 6.700 12.723 -0.0816 -0.2323 -0.2442 5982TIP3 H174520 5.299 6.683 12.783 0.7287 1.9369 1.4852 5982TIP3 H274521 5.449 6.707 12.780 0.6225 2.5069 -1.4117 5983TIP3 OH274522 1.694 4.763 8.989 -0.1006 -0.9426 -0.1404 5983TIP3 H174523 1.610 4.794 8.956 -0.7124 -0.6794 1.5564 5983TIP3 H274524 1.725 4.702 8.922 0.2631 1.8244 -2.7009 5984TIP3 OH274525 3.626 9.024 0.639 -0.0879 -0.1413 -0.6215 5984TIP3 H174526 3.712 9.066 0.630 0.2120 -0.5162 0.3206 5984TIP3 H274527 3.564 9.094 0.622 0.4111 0.3035 -0.6591 5985TIP3 OH274528 6.511 10.684 3.682 0.2933 0.3320 0.0281 5985TIP3 H174529 6.498 10.618 3.751 -0.8321 -1.5247 -1.8173 5985TIP3 H274530 6.570 10.642 3.620 -2.0354 0.1231 -2.2222 5986TIP3 OH274531 5.283 1.494 8.461 -0.3562 0.0168 0.0504 5986TIP3 H174532 5.277 1.452 8.546 0.2768 -0.3518 -0.0816 5986TIP3 H274533 5.319 1.581 8.480 0.8202 -0.4542 0.0561 5987TIP3 OH274534 10.641 6.015 3.034 0.0065 0.2070 -0.2550 5987TIP3 H174535 10.724 6.017 3.080 -0.2496 1.9577 0.1980 5987TIP3 H274536 10.587 5.954 3.085 0.1711 1.0703 0.9927 5988TIP3 OH274537 8.259 2.747 10.787 -0.4589 0.6297 0.4949 5988TIP3 H174538 8.209 2.827 10.805 -2.4536 0.1053 -2.0788 5988TIP3 H274539 8.205 2.676 10.821 -0.2813 0.2047 -0.0910 5989TIP3 OH274540 9.822 2.888 4.470 -0.2962 0.4300 -0.0435 5989TIP3 H174541 9.890 2.876 4.403 -0.4137 -0.4327 -0.0101 5989TIP3 H274542 9.871 2.889 4.553 -0.3686 -0.7697 0.0265 5990TIP3 OH274543 10.924 0.215 7.939 0.1660 -0.4364 -0.0524 5990TIP3 H174544 11.005 0.212 7.888 0.0790 0.5422 -0.2583 5990TIP3 H274545 10.936 0.286 8.001 -0.5678 -0.2062 -0.1558 5991TIP3 OH274546 0.629 3.704 10.109 -0.6295 -0.0132 -0.2586 5991TIP3 H174547 0.668 3.636 10.163 0.5278 0.5006 -0.4127 5991TIP3 H274548 0.591 3.766 10.171 -2.6395 -1.2815 -0.1259 5992TIP3 OH274549 2.765 10.248 10.137 -0.4240 -0.7506 -0.4766 5992TIP3 H174550 2.746 10.169 10.186 0.4326 -2.6955 -3.0438 5992TIP3 H274551 2.696 10.253 10.071 -0.5151 0.7261 -0.3115 5993TIP3 OH274552 3.371 6.582 13.064 0.0929 -0.3588 0.0198 5993TIP3 H174553 3.453 6.578 13.015 1.1231 -0.2339 1.6532 5993TIP3 H274554 3.351 6.491 13.086 0.4756 -0.2886 0.6798 5994TIP3 OH274555 1.844 2.945 9.176 -0.0983 0.7583 -0.3243 5994TIP3 H174556 1.760 2.973 9.213 -1.3491 -2.1132 -0.7306 5994TIP3 H274557 1.823 2.866 9.127 2.7546 0.3838 -1.0897 5995TIP3 OH274558 10.401 10.022 0.818 0.1089 0.6363 -0.5347 5995TIP3 H174559 10.366 10.006 0.906 1.7700 2.7520 0.5925 5995TIP3 H274560 10.337 10.080 0.777 -0.1604 0.4823 -0.3381 5996TIP3 OH274561 6.951 6.239 2.675 0.0970 0.5128 0.0242 5996TIP3 H174562 6.989 6.257 2.590 -1.0056 0.3206 -0.5295 5996TIP3 H274563 6.993 6.158 2.704 -0.1058 0.1415 -0.7113 5997TIP3 OH274564 8.274 4.843 9.934 -0.1743 -0.3565 0.1724 5997TIP3 H174565 8.187 4.810 9.959 -0.5658 0.8966 0.5450 5997TIP3 H274566 8.291 4.802 9.850 -0.8798 -1.0708 0.3623 5998TIP3 OH274567 0.520 5.299 12.997 -0.2339 0.2437 -0.1164 5998TIP3 H174568 0.430 5.274 12.974 0.1414 -2.2835 0.8106 5998TIP3 H274569 0.561 5.320 12.913 -1.3670 0.2855 -0.6778 5999TIP3 OH274570 7.476 11.595 0.428 -0.2491 0.0781 0.3766 5999TIP3 H174571 7.427 11.614 0.349 -0.0284 -0.8287 0.0220 5999TIP3 H274572 7.475 11.500 0.436 -1.0518 0.1882 1.9669 6000TIP3 OH274573 0.944 4.805 9.713 0.6962 -0.4780 -0.3846 6000TIP3 H174574 0.859 4.762 9.705 -0.3141 1.1851 0.7555 6000TIP3 H274575 0.989 4.784 9.631 -1.6085 0.2405 -1.9448 6001TIP3 OH274576 8.489 8.440 3.738 0.1139 0.5793 0.0221 6001TIP3 H174577 8.524 8.409 3.655 0.9515 0.3869 0.4379 6001TIP3 H274578 8.410 8.388 3.752 1.5845 -1.5718 0.8098 6002TIP3 OH274579 9.420 9.432 0.120 0.6614 -0.2105 0.1271 6002TIP3 H174580 9.444 9.438 0.028 1.6893 -2.1457 0.2113 6002TIP3 H274581 9.480 9.493 0.164 -0.0245 0.9384 -0.4676 6003TIP3 OH274582 9.261 9.703 0.415 -0.2102 -0.2373 0.5515 6003TIP3 H174583 9.266 9.740 0.503 -1.7350 -1.2612 1.1053 6003TIP3 H274584 9.352 9.684 0.391 0.2410 0.2753 1.7926 6004TIP3 OH274585 8.934 7.295 8.983 0.2670 0.3107 0.1772 6004TIP3 H174586 8.847 7.332 8.971 -0.3829 -1.0333 0.5665 6004TIP3 H274587 8.939 7.275 9.077 0.3516 -1.1234 -0.1031 6005TIP3 OH274588 2.166 5.286 9.025 0.8211 -0.2214 0.0902 6005TIP3 H174589 2.208 5.372 9.018 -2.9512 1.7258 -1.2551 6005TIP3 H274590 2.155 5.272 9.119 2.0401 0.3982 0.3534 6006TIP3 OH274591 6.354 0.706 0.490 -0.2974 0.4608 1.0916 6006TIP3 H174592 6.401 0.790 0.485 -1.0415 0.8520 0.5857 6006TIP3 H274593 6.292 0.718 0.562 0.9144 -0.3532 2.3330 6007TIP3 OH274594 6.775 2.927 11.914 -0.1290 -0.0949 -0.3378 6007TIP3 H174595 6.700 2.984 11.927 -1.6077 -2.0366 0.0483 6007TIP3 H274596 6.758 2.882 11.832 0.9934 -0.0323 -0.6270 6008TIP3 OH274597 10.338 4.918 9.453 -0.0964 -0.0644 -0.3527 6008TIP3 H174598 10.399 4.948 9.386 0.5149 -3.0665 -1.2909 6008TIP3 H274599 10.276 4.991 9.463 1.4871 1.6271 -2.0134 6009TIP3 OH274600 5.648 1.444 2.862 0.4757 -0.1156 0.2839 6009TIP3 H174601 5.700 1.417 2.938 1.6198 -1.1087 -0.8076 6009TIP3 H274602 5.602 1.365 2.835 -0.1564 0.3031 0.1035 6010TIP3 OH274603 7.758 4.118 13.015 -0.3020 -0.3078 0.3205 6010TIP3 H174604 7.831 4.145 13.071 -0.3809 -1.0487 0.7918 6010TIP3 H274605 7.797 4.055 12.954 -0.6543 -1.1720 0.9631 6011TIP3 OH274606 4.966 9.738 3.124 0.1416 0.0218 -0.6181 6011TIP3 H174607 5.028 9.805 3.152 0.0969 -0.0205 -0.4176 6011TIP3 H274608 4.957 9.752 3.030 -1.8589 1.9957 -0.2293 6012TIP3 OH274609 5.520 11.450 9.496 0.1713 -0.2949 0.5655 6012TIP3 H174610 5.512 11.354 9.495 0.2952 -0.3073 0.6506 6012TIP3 H274611 5.553 11.470 9.584 -1.1804 -0.0605 1.0380 6013TIP3 OH274612 5.501 4.748 10.289 -0.4392 -0.6151 0.2582 6013TIP3 H174613 5.553 4.669 10.273 -0.0429 -0.1554 -0.8312 6013TIP3 H274614 5.416 4.728 10.250 -0.5291 -0.7184 0.5048 6014TIP3 OH274615 10.256 3.677 3.280 0.5555 -0.1504 -0.1221 6014TIP3 H174616 10.313 3.754 3.271 -2.3211 1.9418 -2.2249 6014TIP3 H274617 10.195 3.701 3.350 -0.5886 -0.2944 -1.0367 6015TIP3 OH274618 7.186 8.729 12.445 -1.1304 0.2687 0.2310 6015TIP3 H174619 7.158 8.678 12.369 -0.2034 -1.5736 1.0490 6015TIP3 H274620 7.131 8.807 12.443 -2.3295 -0.5423 -1.3452 6016TIP3 OH274621 1.853 6.824 0.383 0.1863 -0.8251 0.3064 6016TIP3 H174622 1.800 6.899 0.407 -0.2128 -0.5140 -1.4378 6016TIP3 H274623 1.835 6.810 0.290 1.9943 -1.6613 0.0348 6017TIP3 OH274624 7.069 5.818 3.462 -0.0618 0.2961 0.4949 6017TIP3 H174625 7.113 5.762 3.399 1.4241 1.3810 0.5293 6017TIP3 H274626 7.096 5.785 3.547 -1.8141 -0.9672 0.6074 6018TIP3 OH274627 10.457 1.687 3.061 -0.4900 0.3179 -0.2947 6018TIP3 H174628 10.533 1.741 3.039 0.1916 -0.6312 -0.3377 6018TIP3 H274629 10.385 1.727 3.013 -0.0885 1.4444 0.0287 6019TIP3 OH274630 7.992 9.087 0.623 0.2235 0.3789 0.2621 6019TIP3 H174631 8.022 9.035 0.548 -0.5525 -0.3382 0.4308 6019TIP3 H274632 8.044 9.055 0.697 -0.3511 -0.2939 0.3947 6020TIP3 OH274633 3.484 9.308 3.379 -0.2353 0.3118 -0.7328 6020TIP3 H174634 3.537 9.283 3.304 0.6339 0.1667 -0.0893 6020TIP3 H274635 3.442 9.390 3.353 1.6706 1.3767 -0.6468 6021TIP3 OH274636 4.824 1.427 9.556 -0.1388 0.2302 -0.3157 6021TIP3 H174637 4.841 1.497 9.493 -0.9346 -0.0736 -0.8957 6021TIP3 H274638 4.909 1.387 9.572 0.3082 1.2689 -0.0411 6022TIP3 OH274639 10.384 4.690 12.047 0.1519 -0.3739 0.3421 6022TIP3 H174640 10.327 4.678 11.971 0.2393 0.4622 0.1365 6022TIP3 H274641 10.472 4.692 12.011 0.1654 0.4577 0.4085 6023TIP3 OH274642 11.561 6.774 9.285 -0.0034 -0.4179 -0.5570 6023TIP3 H174643 11.626 6.704 9.275 1.0245 0.0641 2.0368 6023TIP3 H274644 11.581 6.835 9.214 2.2292 -0.4556 -0.0593 6024TIP3 OH274645 7.789 0.822 10.217 -0.0157 -0.3775 -0.0247 6024TIP3 H174646 7.721 0.880 10.249 0.5702 -0.1271 0.7983 6024TIP3 H274647 7.839 0.875 10.156 0.6595 0.0771 0.8998 6025TIP3 OH274648 6.006 10.361 3.961 -0.1398 0.5800 -0.6785 6025TIP3 H174649 5.942 10.416 4.007 -0.1607 0.8635 -1.0389 6025TIP3 H274650 6.055 10.422 3.906 -1.2147 0.0658 -2.3016 6026TIP3 OH274651 6.418 0.162 0.685 0.5572 0.4796 0.1334 6026TIP3 H174652 6.407 0.099 0.757 -1.1014 2.6383 1.9315 6026TIP3 H274653 6.371 0.124 0.612 -0.4308 -0.3958 1.1892 6027TIP3 OH274654 3.780 3.333 11.448 -0.7761 -0.4218 0.0081 6027TIP3 H174655 3.749 3.416 11.411 -0.0900 0.0780 0.5033 6027TIP3 H274656 3.825 3.290 11.376 -2.5513 -1.1559 -0.7211 6028TIP3 OH274657 10.801 5.924 4.238 -0.0923 0.0395 0.8696 6028TIP3 H174658 10.809 6.008 4.283 0.2344 -0.2343 1.3367 6028TIP3 H274659 10.868 5.927 4.170 -1.7607 1.1854 -0.8313 6029TIP3 OH274660 1.814 7.588 11.455 -0.5255 -0.0030 -0.1552 6029TIP3 H174661 1.804 7.565 11.363 1.5140 2.0196 -0.9712 6029TIP3 H274662 1.755 7.662 11.469 -0.0314 0.4002 -0.1606 6030TIP3 OH274663 5.433 3.895 3.337 -0.0171 -0.1823 -0.1771 6030TIP3 H174664 5.514 3.844 3.325 0.6307 1.3228 -3.5382 6030TIP3 H274665 5.446 3.940 3.421 3.0739 0.6005 -0.9212 6031TIP3 OH274666 6.261 0.865 13.075 -0.1787 -0.0696 0.1839 6031TIP3 H174667 6.225 0.779 13.055 1.1472 -0.2058 -1.8439 6031TIP3 H274668 6.185 0.922 13.084 -0.9845 -0.8046 -1.6659 6032TIP3 OH274669 7.598 10.681 8.787 -0.3572 0.2351 0.3042 6032TIP3 H174670 7.627 10.772 8.780 -0.5485 0.2480 -0.4805 6032TIP3 H274671 7.662 10.632 8.735 0.8191 -0.3540 2.1833 6033TIP3 OH274672 10.718 11.381 11.791 0.1208 0.1432 0.3412 6033TIP3 H174673 10.758 11.451 11.741 -0.0132 -0.9108 -1.3113 6033TIP3 H274674 10.628 11.409 11.805 0.4758 0.9678 1.0401 6034TIP3 OH274675 3.067 7.221 11.733 -0.0937 0.1408 0.2016 6034TIP3 H174676 3.145 7.255 11.777 -0.1903 -0.7154 1.0472 6034TIP3 H274677 3.076 7.126 11.738 -1.0310 0.0349 0.0098 6035TIP3 OH274678 5.836 4.903 11.914 0.3092 0.0248 0.6754 6035TIP3 H174679 5.763 4.853 11.876 1.8974 -3.0888 1.3414 6035TIP3 H274680 5.826 4.991 11.879 -3.8645 -0.1348 0.9134 6036TIP3 OH274681 0.131 8.603 9.439 0.0242 0.2071 0.7137 6036TIP3 H174682 0.097 8.519 9.410 0.8277 0.2164 -0.3126 6036TIP3 H274683 0.055 8.650 9.473 -0.8520 -0.0169 -0.8781 6037TIP3 OH274684 3.746 2.457 4.915 -0.2569 0.6889 -0.3837 6037TIP3 H174685 3.723 2.372 4.878 -0.3534 1.2228 -1.6052 6037TIP3 H274686 3.691 2.520 4.867 0.0231 1.4700 0.2856 6038TIP3 OH274687 9.709 4.590 11.906 0.0627 -0.4056 -0.1630 6038TIP3 H174688 9.663 4.669 11.933 0.4119 0.3707 -1.6929 6038TIP3 H274689 9.776 4.576 11.973 1.5136 1.9646 -0.9993 6039TIP3 OH274690 7.983 0.520 10.901 -0.4981 -0.0503 0.3941 6039TIP3 H174691 8.055 0.513 10.962 0.0293 -0.8680 -0.2977 6039TIP3 H274692 8.025 0.527 10.815 -1.2287 0.5335 0.0706 6040TIP3 OH274693 9.458 1.640 11.148 -0.0333 0.6663 0.9478 6040TIP3 H174694 9.447 1.734 11.162 0.3063 1.1555 -1.5902 6040TIP3 H274695 9.382 1.601 11.190 -1.1707 2.2691 0.4947 6041TIP3 OH274696 6.829 7.070 12.193 0.4025 -0.1178 -0.1794 6041TIP3 H174697 6.908 7.031 12.156 -0.2517 -4.6582 2.4698 6041TIP3 H274698 6.860 7.125 12.264 1.2481 2.1642 -2.1980 6042TIP3 OH274699 4.404 2.005 4.929 -0.2449 -0.1383 -0.1336 6042TIP3 H174700 4.390 1.925 4.979 -0.5422 -0.4433 -0.7005 6042TIP3 H274701 4.463 1.979 4.858 -0.3416 0.1450 -0.3206 6043TIP3 OH274702 8.537 5.202 0.174 -0.1695 0.3839 -0.0425 6043TIP3 H174703 8.622 5.166 0.198 -0.0471 -0.0370 -1.0471 6043TIP3 H274704 8.475 5.160 0.234 0.4876 1.9472 1.8256 6044TIP3 OH274705 2.664 3.083 2.113 -0.4120 -0.2299 0.1276 6044TIP3 H174706 2.758 3.100 2.124 -0.3695 -0.8164 0.7149 6044TIP3 H274707 2.657 3.040 2.028 -0.4772 2.2776 -1.2351 6045TIP3 OH274708 8.513 11.078 11.461 -0.3478 -0.1410 0.4518 6045TIP3 H174709 8.584 11.142 11.455 -0.6917 0.1400 -1.8977 6045TIP3 H274710 8.448 11.119 11.518 -0.1851 1.2698 -0.3287 6046TIP3 OH274711 4.422 4.139 0.787 -0.5994 0.1345 -0.6189 6046TIP3 H174712 4.507 4.176 0.764 -0.8325 0.4849 -0.9300 6046TIP3 H274713 4.360 4.183 0.728 -1.2802 1.3825 0.9613 6047TIP3 OH274714 7.879 11.791 3.932 0.0724 -0.0652 0.1831 6047TIP3 H174715 7.861 11.844 4.009 4.2879 1.4239 0.4169 6047TIP3 H274716 7.950 11.733 3.959 -2.7312 -4.3765 -0.7978 6048TIP3 OH274717 1.359 2.556 9.311 -0.0959 0.0054 0.1676 6048TIP3 H174718 1.268 2.552 9.342 0.2584 -1.6011 1.1214 6048TIP3 H274719 1.372 2.471 9.268 1.1373 -0.0372 0.6001 6049TIP3 OH274720 0.590 10.820 4.269 0.0895 0.0226 -0.1643 6049TIP3 H174721 0.550 10.871 4.339 -0.0389 1.3519 -1.1628 6049TIP3 H274722 0.578 10.874 4.191 2.6376 -0.1615 -0.7475 6050TIP3 OH274723 7.479 8.996 12.458 -0.1694 0.0498 0.3348 6050TIP3 H174724 7.455 9.059 12.390 1.2430 -1.4365 -1.6737 6050TIP3 H274725 7.450 8.912 12.423 -1.5838 -0.5404 2.7234 6051TIP3 OH274726 1.645 11.104 0.870 -0.1931 -0.0748 0.3963 6051TIP3 H174727 1.582 11.124 0.940 0.0800 1.6403 0.1983 6051TIP3 H274728 1.699 11.034 0.906 -1.2108 -0.4899 1.1801 6052TIP3 OH274729 2.002 8.884 12.538 -0.2454 0.0164 -0.4842 6052TIP3 H174730 2.034 8.799 12.508 -0.5049 -0.7273 1.2357 6052TIP3 H274731 2.079 8.941 12.535 0.5475 -0.9382 0.6570 6053TIP3 OH274732 6.478 7.356 8.693 -0.1081 0.0022 0.2007 6053TIP3 H174733 6.529 7.316 8.623 -1.0560 -1.0336 0.0638 6053TIP3 H274734 6.436 7.431 8.652 0.2069 0.0468 -0.0477 6054TIP3 OH274735 8.664 5.314 7.966 0.0952 -0.1673 0.1175 6054TIP3 H174736 8.728 5.244 7.978 -0.3795 -0.0607 4.9144 6054TIP3 H274737 8.580 5.275 7.991 -0.9738 1.0295 -1.3792 6055TIP3 OH274738 5.821 3.851 1.207 0.2289 -0.0159 0.0406 6055TIP3 H174739 5.792 3.906 1.134 0.9882 -0.0708 -0.3142 6055TIP3 H274740 5.836 3.913 1.279 1.7387 0.3683 -0.5575 6056TIP3 OH274741 3.833 0.501 9.914 -0.5019 0.2871 -0.5808 6056TIP3 H174742 3.928 0.497 9.904 -0.2289 -0.4630 1.7485 6056TIP3 H274743 3.817 0.586 9.957 -0.4289 -1.0914 2.4019 6057TIP3 OH274744 2.663 7.322 3.663 0.0030 0.3018 -0.7597 6057TIP3 H174745 2.645 7.408 3.702 1.2698 -0.5632 1.9739 6057TIP3 H274746 2.752 7.329 3.629 -0.5608 0.5917 -2.2281 6058TIP3 OH274747 2.140 0.028 2.943 -0.1461 -0.3523 0.3171 6058TIP3 H174748 2.063 0.084 2.931 -0.0552 -0.4989 -1.0364 6058TIP3 H274749 2.104 -0.060 2.954 -0.1566 -0.4821 -0.7394 6059TIP3 OH274750 2.092 8.515 11.489 -0.0654 -0.0189 -0.4878 6059TIP3 H174751 2.081 8.570 11.412 -0.3851 -0.5268 -0.8052 6059TIP3 H274752 2.167 8.554 11.535 1.2607 -0.7491 -1.9549 6060TIP3 OH274753 2.274 10.245 0.674 0.1985 0.3098 -0.4185 6060TIP3 H174754 2.193 10.194 0.675 1.1690 -1.2983 0.4172 6060TIP3 H274755 2.333 10.195 0.618 1.0886 0.6524 0.1922 6061TIP3 OH274756 7.641 2.149 12.799 0.0486 -0.6985 -0.2939 6061TIP3 H174757 7.640 2.232 12.752 -0.7822 0.6424 1.9928 6061TIP3 H274758 7.734 2.125 12.802 0.7185 1.7728 1.6434 6062TIP3 OH274759 4.359 0.463 2.086 0.5120 -0.0558 0.2044 6062TIP3 H174760 4.357 0.413 2.168 -1.7136 -1.1095 -0.4229 6062TIP3 H274761 4.373 0.554 2.114 2.2789 -0.6737 1.5280 6063TIP3 OH274762 2.785 9.739 10.901 -0.1586 -0.3555 -0.1641 6063TIP3 H174763 2.780 9.831 10.927 -0.4856 -1.2721 3.5086 6063TIP3 H274764 2.869 9.709 10.935 -0.5732 -1.6886 -0.2483 6064TIP3 OH274765 5.074 9.363 9.816 0.0559 -0.2692 0.0582 6064TIP3 H174766 5.130 9.427 9.771 0.0776 1.3188 2.1649 6064TIP3 H274767 4.994 9.412 9.837 -0.8035 -1.5699 -0.0564 6065TIP3 OH274768 3.870 7.716 2.268 0.1807 -0.3402 -0.4380 6065TIP3 H174769 3.894 7.767 2.191 -0.7257 -0.5498 -0.8733 6065TIP3 H274770 3.899 7.770 2.342 -1.8998 1.4930 -0.8298 6066TIP3 OH274771 8.385 2.264 9.997 -0.0239 0.1674 -0.2486 6066TIP3 H174772 8.304 2.240 9.952 0.5514 0.7271 -1.6646 6066TIP3 H274773 8.360 2.277 10.088 -0.8661 -3.1391 0.1210 6067TIP3 OH274774 10.402 5.765 9.350 -0.4264 -0.0301 0.0194 6067TIP3 H174775 10.430 5.674 9.341 -0.4660 -0.1090 0.6452 6067TIP3 H274776 10.469 5.815 9.303 1.2151 -0.1623 2.0750 6068TIP3 OH274777 5.711 7.448 9.660 0.5501 -0.0539 0.9589 6068TIP3 H174778 5.684 7.443 9.751 0.4180 -0.4257 0.9007 6068TIP3 H274779 5.722 7.357 9.633 1.6700 0.0796 0.9270 6069TIP3 OH274780 2.996 3.858 10.159 -0.7378 0.0868 0.3573 6069TIP3 H174781 3.078 3.900 10.133 -1.3820 1.2766 0.1773 6069TIP3 H274782 2.953 3.923 10.215 -1.9023 -0.2020 -0.1743 6070TIP3 OH274783 11.017 5.159 11.705 -0.6036 0.0150 0.4541 6070TIP3 H174784 11.019 5.179 11.612 0.3941 0.3227 0.5296 6070TIP3 H274785 11.048 5.068 11.711 0.3741 0.3405 0.5548 6071TIP3 OH274786 6.468 8.156 0.010 0.1536 0.5452 -0.5101 6071TIP3 H174787 6.402 8.225 0.012 1.5668 1.9622 -0.5245 6071TIP3 H274788 6.508 8.158 0.097 0.5393 0.0836 -0.6727 6072TIP3 OH274789 2.262 7.091 12.555 -0.3113 0.0473 0.0314 6072TIP3 H174790 2.302 7.142 12.625 -2.5080 2.2087 -0.1437 6072TIP3 H274791 2.262 7.150 12.479 -1.6487 -0.7073 -0.5975 6073TIP3 OH274792 0.645 7.870 3.288 0.7980 -0.2676 -0.3176 6073TIP3 H174793 0.652 7.811 3.363 -0.5346 0.0763 0.0991 6073TIP3 H274794 0.637 7.812 3.212 -2.4851 -0.7348 0.2627 6074TIP3 OH274795 6.007 7.166 0.064 -0.2872 0.0868 0.2311 6074TIP3 H174796 5.964 7.223 -0.000 -0.3874 0.3607 0.5416 6074TIP3 H274797 5.970 7.192 0.148 1.0298 0.8543 0.6050 6075TIP3 OH274798 2.008 8.095 10.975 -0.0149 0.2578 -0.2689 6075TIP3 H174799 2.043 8.184 10.987 -1.1436 0.8480 -1.1814 6075TIP3 H274800 1.937 8.105 10.912 0.5125 -1.4649 -1.2099 6076TIP3 OH274801 8.499 6.950 3.298 0.1984 0.2384 0.0518 6076TIP3 H174802 8.462 6.924 3.383 -0.5921 -0.4449 -0.4842 6076TIP3 H274803 8.568 7.012 3.320 0.1777 -0.1221 1.2141 6077TIP3 OH274804 6.445 10.390 3.551 -0.1547 -0.2330 0.2746 6077TIP3 H174805 6.420 10.306 3.514 -3.7410 0.5392 0.6041 6077TIP3 H274806 6.464 10.445 3.475 1.6034 -1.0747 0.0430 6078TIP3 OH274807 1.521 5.356 4.191 -0.0716 0.2265 -0.0452 6078TIP3 H174808 1.486 5.444 4.183 -1.2604 -0.3000 -1.0288 6078TIP3 H274809 1.474 5.318 4.266 0.3135 0.3648 0.2696 6079TIP3 OH274810 8.845 9.663 2.673 1.0486 0.0612 -0.1401 6079TIP3 H174811 8.864 9.586 2.727 0.9940 0.9662 1.1976 6079TIP3 H274812 8.756 9.688 2.696 1.1802 0.7196 -0.3139 6080TIP3 OH274813 9.589 9.673 1.307 0.2017 0.6530 -0.0817 6080TIP3 H174814 9.659 9.612 1.286 -1.1281 -0.0638 -2.9370 6080TIP3 H274815 9.631 9.760 1.306 1.3031 0.1321 -0.2007 6081TIP3 OH274816 7.150 10.123 9.623 0.7195 -0.1853 -0.1882 6081TIP3 H174817 7.235 10.103 9.662 1.0257 0.2424 -0.6146 6081TIP3 H274818 7.089 10.126 9.697 0.3745 -3.7472 -0.1441 6082TIP3 OH274819 5.509 11.781 4.007 -0.3549 -0.2568 -0.2682 6082TIP3 H174820 5.470 11.766 3.920 -1.3675 -2.1510 0.4523 6082TIP3 H274821 5.536 11.694 4.036 1.1095 0.5287 0.8305 6083TIP3 OH274822 11.521 4.719 11.805 -0.4454 -0.5655 0.0315 6083TIP3 H174823 11.609 4.734 11.773 0.5608 -2.2707 1.8217 6083TIP3 H274824 11.505 4.792 11.866 -0.1645 -0.4234 -0.0628 6084TIP3 OH274825 9.265 3.489 12.081 -0.4941 0.3062 -0.1821 6084TIP3 H174826 9.333 3.434 12.120 -2.4969 -0.7819 2.0085 6084TIP3 H274827 9.230 3.435 12.010 -0.2785 0.1330 -0.1591 6085TIP3 OH274828 2.122 9.234 2.542 0.0360 0.0130 -0.4970 6085TIP3 H174829 2.148 9.294 2.611 1.3556 -0.8428 -0.2008 6085TIP3 H274830 2.171 9.263 2.465 -1.3192 0.8768 -1.0521 6086TIP3 OH274831 3.824 0.894 13.054 0.0050 0.8331 0.0116 6086TIP3 H174832 3.814 0.973 13.107 1.1678 -0.0679 1.6778 6086TIP3 H274833 3.862 0.830 13.114 -1.8352 -1.3309 -0.9781 6087TIP3 OH274834 2.129 9.342 3.843 0.2613 -0.2997 0.5967 6087TIP3 H174835 2.213 9.359 3.886 0.3097 -0.5961 0.6218 6087TIP3 H274836 2.140 9.255 3.803 1.1082 0.9311 -2.1220 6088TIP3 OH274837 11.677 11.179 2.457 0.1536 -0.3211 0.3958 6088TIP3 H174838 11.653 11.100 2.506 0.5126 0.3192 1.6547 6088TIP3 H274839 11.597 11.231 2.455 0.4331 0.1894 1.4114 6089TIP3 OH274840 6.440 0.838 2.053 -0.4258 0.2392 0.1494 6089TIP3 H174841 6.504 0.779 2.094 0.1540 0.0322 -1.0151 6089TIP3 H274842 6.402 0.887 2.126 0.4806 -0.2080 0.9398 6090TIP3 OH274843 11.232 10.349 10.398 0.1714 -0.1689 0.2776 6090TIP3 H174844 11.277 10.337 10.481 0.8338 0.2465 -0.0148 6090TIP3 H274845 11.146 10.309 10.412 0.7107 -1.2150 0.7515 6091TIP3 OH274846 2.220 5.301 2.572 -0.1539 -0.5702 0.0536 6091TIP3 H174847 2.186 5.285 2.484 -0.2927 0.3706 -0.0763 6091TIP3 H274848 2.277 5.226 2.590 2.1547 0.5776 -1.9695 6092TIP3 OH274849 1.523 7.391 3.084 -0.5923 0.1787 -0.1897 6092TIP3 H174850 1.600 7.399 3.027 -1.3729 1.6843 -1.1133 6092TIP3 H274851 1.551 7.428 3.167 0.4327 -1.6469 0.3410 6093TIP3 OH274852 0.505 6.704 1.663 -0.0813 0.0710 -0.8997 6093TIP3 H174853 0.492 6.780 1.720 -0.1403 -0.3875 -0.2907 6093TIP3 H274854 0.594 6.714 1.629 0.7265 -0.6794 0.8754 6094TIP3 OH274855 8.567 8.441 2.526 -0.0968 0.5950 -0.1457 6094TIP3 H174856 8.605 8.372 2.580 -1.1079 1.9169 2.3850 6094TIP3 H274857 8.635 8.461 2.462 0.2442 -2.6690 -0.9978 6095TIP3 OH274858 3.946 6.054 0.319 0.0053 0.0737 -0.2236 6095TIP3 H174859 3.966 6.062 0.412 1.8298 -1.3996 -0.4403 6095TIP3 H274860 4.031 6.050 0.276 -0.7888 -0.7223 -1.8073 6096TIP3 OH274861 9.075 4.034 11.095 0.8082 -0.5817 0.8770 6096TIP3 H174862 9.137 4.061 11.163 1.9840 1.2746 -0.8457 6096TIP3 H274863 9.033 4.115 11.067 -0.8178 -1.5279 0.4197 6097TIP3 OH274864 10.175 1.794 9.216 0.5639 -0.3883 -0.4687 6097TIP3 H174865 10.091 1.750 9.227 0.1714 0.6702 1.1758 6097TIP3 H274866 10.163 1.849 9.139 0.2728 -1.3334 -1.1234 6098TIP3 OH274867 8.934 5.545 0.607 -0.3470 -0.1428 -0.1123 6098TIP3 H174868 8.869 5.485 0.645 -1.5990 1.3556 0.2473 6098TIP3 H274869 8.892 5.578 0.527 0.1267 0.5239 -0.0955 6099TIP3 OH274870 2.380 9.884 1.899 0.0496 -0.4529 0.6107 6099TIP3 H174871 2.434 9.827 1.843 -2.3339 -1.4594 -0.8076 6099TIP3 H274872 2.364 9.961 1.845 -0.8048 -0.6438 0.5816 6100TIP3 OH274873 2.700 3.473 11.939 -0.0414 -0.2112 0.2384 6100TIP3 H174874 2.658 3.505 12.019 -0.0427 -2.0003 0.9964 6100TIP3 H274875 2.771 3.416 11.969 0.5896 -0.1597 -1.0438 6101TIP3 OH274876 10.774 2.557 2.653 -0.1976 0.6824 0.5699 6101TIP3 H174877 10.866 2.553 2.626 -0.3213 0.3737 0.1910 6101TIP3 H274878 10.738 2.471 2.630 -1.2745 1.6819 -1.8419 6102TIP3 OH274879 1.188 9.285 12.074 -0.9134 0.0723 -0.1180 6102TIP3 H174880 1.270 9.311 12.116 -1.6713 2.8688 -0.1502 6102TIP3 H274881 1.120 9.323 12.131 -2.0667 0.3325 -1.6204 6103TIP3 OH274882 6.008 5.593 0.291 0.1139 -0.5183 -0.4328 6103TIP3 H174883 6.015 5.505 0.328 2.0865 -0.4971 -0.6540 6103TIP3 H274884 6.031 5.582 0.199 1.7322 0.4045 -0.1656 6104TIP3 OH274885 0.749 3.630 12.410 -0.5986 0.0500 -0.1808 6104TIP3 H174886 0.718 3.608 12.498 -1.1263 0.0932 -0.3583 6104TIP3 H274887 0.727 3.722 12.399 -2.8254 -0.5602 -1.3080 6105TIP3 OH274888 4.396 2.354 11.457 0.2763 0.3379 -0.4419 6105TIP3 H174889 4.361 2.421 11.397 -0.4563 -0.4826 -0.9545 6105TIP3 H274890 4.327 2.342 11.522 1.2703 1.5930 0.9285 6106TIP3 OH274891 6.273 11.281 0.546 0.3136 -0.7575 -0.0860 6106TIP3 H174892 6.200 11.336 0.574 0.8014 0.9224 -1.9308 6106TIP3 H274893 6.235 11.223 0.480 0.0810 -1.8779 0.9768 6107TIP3 OH274894 5.222 4.176 1.091 0.6490 -0.1072 -0.1738 6107TIP3 H174895 5.176 4.157 1.009 1.5089 -0.3267 -0.6189 6107TIP3 H274896 5.238 4.270 1.088 -1.2335 0.2827 0.7739 6108TIP3 OH274897 3.597 8.548 4.795 0.3587 0.0114 -0.3959 6108TIP3 H174898 3.659 8.601 4.745 1.0421 0.1828 0.6071 6108TIP3 H274899 3.597 8.463 4.751 1.5940 -0.1118 -0.2000 6109TIP3 OH274900 5.295 11.725 11.544 0.4608 -0.0749 0.3812 6109TIP3 H174901 5.237 11.670 11.597 0.0247 -0.2792 -0.2987 6109TIP3 H274902 5.263 11.814 11.560 -0.5108 -0.2397 -0.5342 6110TIP3 OH274903 0.208 7.498 11.721 -0.0372 0.5000 0.0780 6110TIP3 H174904 0.247 7.548 11.793 1.4705 -0.7295 0.1422 6110TIP3 H274905 0.257 7.525 11.643 1.6584 -1.7309 0.3009 6111TIP3 OH274906 11.512 2.505 10.684 0.2442 -0.0908 -0.0301 6111TIP3 H174907 11.526 2.412 10.665 -0.6163 -0.8128 2.4594 6111TIP3 H274908 11.592 2.532 10.729 -0.3844 -0.3083 1.2869 6112TIP3 OH274909 11.219 7.875 0.736 -0.5259 0.4636 -0.3674 6112TIP3 H174910 11.249 7.785 0.727 -3.6190 -0.6016 -1.3022 6112TIP3 H274911 11.277 7.926 0.679 0.2156 -1.1821 -1.1425 6113TIP3 OH274912 11.366 8.773 1.822 -0.0971 -0.0817 -0.0307 6113TIP3 H174913 11.430 8.749 1.755 1.1558 3.2264 -0.2303 6113TIP3 H274914 11.405 8.745 1.905 -1.0027 -2.9036 -0.4486 6114TIP3 OH274915 8.897 8.342 3.794 -0.4433 0.1505 -0.3632 6114TIP3 H174916 8.862 8.367 3.708 -0.2689 -0.1086 -0.5105 6114TIP3 H274917 8.948 8.263 3.777 0.9381 1.0037 -0.3046 6115TIP3 OH274918 9.010 5.623 7.621 0.3750 0.1583 -0.4407 6115TIP3 H174919 8.973 5.538 7.595 -2.8768 1.4935 -0.6640 6115TIP3 H274920 9.066 5.648 7.548 0.3507 -1.2078 -0.9591 6116TIP3 OH274921 1.143 4.189 3.439 0.2772 0.2250 0.2338 6116TIP3 H174922 1.068 4.234 3.399 -0.9176 -1.0377 0.9307 6116TIP3 H274923 1.180 4.252 3.500 -0.7884 0.5851 0.5264 6117TIP3 OH274924 3.443 9.066 3.464 0.0366 0.2141 -0.0440 6117TIP3 H174925 3.472 9.076 3.555 -0.3681 0.3223 0.0769 6117TIP3 H274926 3.459 9.152 3.424 0.7582 -0.0031 -0.2393 6118TIP3 OH274927 4.226 5.761 12.856 -0.6747 0.0576 -0.5865 6118TIP3 H174928 4.135 5.775 12.885 -0.4321 1.2063 -0.3252 6118TIP3 H274929 4.250 5.678 12.896 -2.3747 -1.5124 -2.6155 6119TIP3 OH274930 3.994 10.218 8.914 -0.0882 0.9404 1.0104 6119TIP3 H174931 4.076 10.224 8.864 -0.1130 0.6902 0.9395 6119TIP3 H274932 4.000 10.134 8.960 -0.0276 1.2062 1.4932 6120TIP3 OH274933 10.684 5.818 12.843 -0.1004 0.2067 0.5105 6120TIP3 H174934 10.778 5.798 12.843 0.3317 1.8636 2.3020 6120TIP3 H274935 10.654 5.792 12.756 2.3246 0.9078 -0.6373 6121TIP3 OH274936 7.218 11.452 4.269 -0.1982 0.4350 -0.2290 6121TIP3 H174937 7.219 11.362 4.237 -1.0963 0.3305 0.0120 6121TIP3 H274938 7.301 11.489 4.239 0.9680 -0.9643 1.1072 6122TIP3 OH274939 10.784 6.922 0.764 0.2931 1.0596 -0.0421 6122TIP3 H174940 10.822 6.835 0.772 -1.5177 0.1968 -0.3575 6122TIP3 H274941 10.782 6.939 0.670 -0.6906 0.7981 -0.0798 6123TIP3 OH274942 0.341 5.465 3.917 -0.0488 -0.3921 -0.7455 6123TIP3 H174943 0.415 5.408 3.936 -0.3229 -0.8736 -1.0884 6123TIP3 H274944 0.269 5.405 3.897 -0.7564 0.0565 0.3876 6124TIP3 OH274945 6.928 4.941 1.220 -0.0444 0.5820 0.3981 6124TIP3 H174946 6.863 4.996 1.264 -1.2296 -0.6736 0.2861 6124TIP3 H274947 7.012 4.973 1.252 -0.6262 3.0261 -0.3460 6125TIP3 OH274948 9.408 2.583 3.280 -0.2160 0.6245 0.3589 6125TIP3 H174949 9.452 2.546 3.357 1.6624 -1.2493 -1.4702 6125TIP3 H274950 9.429 2.676 3.283 -0.4194 0.6415 2.2344 6126TIP3 OH274951 5.438 2.598 11.466 0.8342 0.5484 -0.1450 6126TIP3 H174952 5.360 2.576 11.414 0.6695 -0.0813 0.3567 6126TIP3 H274953 5.406 2.655 11.535 0.1826 -2.1203 1.9321 6127TIP3 OH274954 10.015 3.145 3.194 0.4950 -0.7855 -0.2696 6127TIP3 H174955 10.080 3.205 3.159 -0.8413 0.0781 -1.3842 6127TIP3 H274956 9.972 3.108 3.117 -1.1759 -0.3709 0.3987 6128TIP3 OH274957 0.543 11.569 3.495 0.3499 0.4800 -0.4376 6128TIP3 H174958 0.521 11.587 3.404 -3.1646 1.1972 0.4272 6128TIP3 H274959 0.566 11.476 3.496 -0.5355 0.2222 -1.8982 6129TIP3 OH274960 7.945 4.106 10.736 -0.0410 0.1415 -0.5352 6129TIP3 H174961 7.851 4.097 10.748 0.0738 0.1104 0.4284 6129TIP3 H274962 7.976 4.016 10.721 0.0535 -0.0955 0.9448 6130TIP3 OH274963 2.084 7.754 1.545 -0.3014 0.5613 -0.0099 6130TIP3 H174964 2.060 7.844 1.524 1.0347 0.9886 0.2002 6130TIP3 H274965 2.029 7.700 1.488 -0.2325 1.5541 -1.0493 6131TIP3 OH274966 5.900 7.147 11.145 -0.4332 -0.0329 -0.2167 6131TIP3 H174967 5.856 7.081 11.198 -3.9357 0.7047 -1.9405 6131TIP3 H274968 5.981 7.104 11.116 -0.1586 -1.6968 2.6165 6132TIP3 OH274969 1.566 8.252 10.540 0.1603 0.1689 -0.2263 6132TIP3 H174970 1.628 8.291 10.478 0.2859 0.3333 0.0004 6132TIP3 H274971 1.486 8.239 10.489 0.3332 0.1004 -0.4799 6133TIP3 OH274972 8.389 4.913 8.245 -0.1753 -0.5090 0.1179 6133TIP3 H174973 8.365 4.858 8.170 0.7240 -2.2084 1.0119 6133TIP3 H274974 8.326 4.890 8.312 0.4201 -0.7234 0.6133 6134TIP3 OH274975 3.251 7.711 12.089 0.4608 -0.2837 -0.0083 6134TIP3 H174976 3.310 7.746 12.156 -0.5050 -0.5390 1.0111 6134TIP3 H274977 3.251 7.777 12.020 1.2911 0.1042 0.3499 6135TIP3 OH274978 10.396 9.544 12.009 0.0988 1.1045 0.0885 6135TIP3 H174979 10.432 9.591 11.934 0.1349 1.3805 0.2791 6135TIP3 H274980 10.472 9.521 12.062 0.3256 -0.9991 -1.0270 6136TIP3 OH274981 9.665 5.366 0.867 0.0190 0.1066 0.0694 6136TIP3 H174982 9.690 5.381 0.958 1.7912 1.1117 -0.5135 6136TIP3 H274983 9.603 5.436 0.847 -0.1706 0.0430 0.4444 6137TIP3 OH274984 4.790 4.776 12.224 0.4102 -0.0619 0.0288 6137TIP3 H174985 4.863 4.782 12.162 0.0790 -0.2236 -0.3822 6137TIP3 H274986 4.714 4.801 12.172 0.4772 2.7539 1.0719 6138TIP3 OH274987 9.463 6.968 7.533 -0.5481 -0.3306 0.3099 6138TIP3 H174988 9.401 6.926 7.594 -3.4832 1.7359 -1.0358 6138TIP3 H274989 9.415 6.975 7.451 1.6060 1.1771 -0.9130 6139TIP3 OH274990 7.772 3.196 10.906 -0.1424 0.1239 -0.0234 6139TIP3 H174991 7.690 3.191 10.856 0.3723 -1.4311 -0.8173 6139TIP3 H274992 7.751 3.246 10.984 -1.6331 0.4825 -0.6315 6140TIP3 OH274993 1.006 0.169 3.804 0.4344 0.3420 -0.4552 6140TIP3 H174994 0.926 0.223 3.807 0.9529 1.0645 1.0514 6140TIP3 H274995 0.976 0.085 3.769 -0.6199 1.1981 -1.7238 6141TIP3 OH274996 5.450 0.683 4.796 0.5120 0.5319 -0.3812 6141TIP3 H174997 5.446 0.748 4.866 -1.2321 0.0771 -0.0094 6141TIP3 H274998 5.361 0.649 4.789 0.6766 0.4032 -2.6851 6142TIP3 OH274999 11.546 9.649 1.927 0.2686 0.1474 -0.2281 6142TIP3 H175000 11.631 9.690 1.911 -0.2879 0.4940 -2.7890 6142TIP3 H275001 11.489 9.687 1.860 -1.8226 -0.3377 1.2022 6143TIP3 OH275002 9.472 2.487 2.095 0.0221 0.6071 0.4963 6143TIP3 H175003 9.406 2.537 2.143 1.4753 3.7745 -0.4674 6143TIP3 H275004 9.457 2.510 2.003 0.1507 -1.6478 -0.1355 6144TIP3 OH275005 6.307 4.000 8.976 -0.1626 0.3637 -0.0740 6144TIP3 H175006 6.277 3.951 9.053 -0.2464 -0.4881 -0.6231 6144TIP3 H275007 6.284 3.943 8.902 2.7435 -0.3385 -0.5530 6145TIP3 OH275008 5.406 4.739 12.889 -0.3226 0.4019 -0.5806 6145TIP3 H175009 5.380 4.815 12.837 1.6249 1.0881 -0.6475 6145TIP3 H275010 5.354 4.746 12.969 0.6336 2.5120 -0.0741 6146TIP3 OH275011 0.965 11.272 2.138 0.0418 0.2542 0.1657 6146TIP3 H175012 0.881 11.296 2.101 -1.2226 -0.0089 2.6630 6146TIP3 H275013 0.967 11.176 2.136 0.1453 0.2496 0.3655 6147TIP3 OH275014 10.689 11.635 9.057 0.0286 -0.0902 0.1244 6147TIP3 H175015 10.733 11.686 8.988 -1.2424 -0.6251 -1.1507 6147TIP3 H275016 10.705 11.544 9.033 0.7317 -0.2955 1.3448 6148TIP3 OH275017 8.998 7.618 1.954 0.1635 0.9721 0.3378 6148TIP3 H175018 8.932 7.598 2.020 -0.0374 0.8310 0.0988 6148TIP3 H275019 9.013 7.534 1.910 -1.5471 1.5289 -1.4793 6149TIP3 OH275020 11.436 4.195 11.846 0.1602 -0.7257 -0.2880 6149TIP3 H175021 11.493 4.271 11.831 -0.7689 0.7846 3.0087 6149TIP3 H275022 11.487 4.120 11.816 1.6878 1.0161 -2.3419 6150TIP3 OH275023 0.361 2.057 10.583 -0.6070 0.1676 -0.0326 6150TIP3 H175024 0.350 2.122 10.651 -0.9519 -1.8333 1.9434 6150TIP3 H275025 0.413 1.988 10.624 -1.4419 -1.4561 -1.5579 6151TIP3 OH275026 2.323 6.933 0.747 0.2234 0.4140 -0.0518 6151TIP3 H175027 2.236 6.895 0.731 0.8610 -1.1143 -0.1375 6151TIP3 H275028 2.323 6.955 0.840 -0.2394 0.3578 -0.0372 6152TIP3 OH275029 0.766 8.123 2.198 0.2352 -0.0345 0.6835 6152TIP3 H175030 0.707 8.070 2.251 -0.3064 0.2142 0.3378 6152TIP3 H275031 0.709 8.188 2.156 0.5370 -0.6911 -0.7818 6153TIP3 OH275032 4.584 11.245 10.692 0.7419 0.4453 0.4430 6153TIP3 H175033 4.557 11.173 10.749 0.4859 -0.3509 -0.6532 6153TIP3 H275034 4.504 11.296 10.679 0.0783 -0.9375 -1.3950 6154TIP3 OH275035 7.370 7.644 0.405 -0.0440 0.2280 -0.3077 6154TIP3 H175036 7.349 7.608 0.319 -1.4023 -0.1482 0.1552 6154TIP3 H275037 7.297 7.701 0.426 0.9436 1.4068 0.0144 6155TIP3 OH275038 3.580 6.192 12.366 0.3518 0.6009 -0.7581 6155TIP3 H175039 3.619 6.129 12.426 -0.6775 0.4351 -0.2391 6155TIP3 H275040 3.534 6.138 12.302 0.1133 0.8058 -0.7595 6156TIP3 OH275041 9.443 1.109 9.791 -0.5547 -0.7714 0.0938 6156TIP3 H175042 9.462 1.018 9.812 1.5313 0.1974 3.2107 6156TIP3 H275043 9.489 1.159 9.859 0.4961 2.7419 -2.8949 6157TIP3 OH275044 7.231 6.015 2.033 -0.5917 -0.8228 -0.5773 6157TIP3 H175045 7.198 5.978 2.114 1.2635 1.2614 1.2658 6157TIP3 H275046 7.158 6.067 1.999 -1.4721 -1.9240 -0.4349 6158TIP3 OH275047 6.678 7.713 5.378 -0.1177 -0.1012 0.0223 6158TIP3 H175048 6.591 7.674 5.389 0.1901 -0.7288 0.2824 6158TIP3 H275049 6.736 7.638 5.364 0.4690 0.2748 0.4146 6159TIP3 OH275050 4.718 2.168 8.790 0.1687 1.4257 0.1827 6159TIP3 H175051 4.802 2.125 8.801 -0.5231 -0.3638 -1.1061 6159TIP3 H275052 4.672 2.154 8.872 -1.2246 -3.1944 -1.1116 6160TIP3 OH275053 3.967 3.119 8.696 0.4800 -0.2824 -0.4591 6160TIP3 H175054 3.880 3.137 8.731 0.3532 0.9919 -1.3347 6160TIP3 H275055 3.959 3.141 8.603 1.3769 -1.4778 -0.8336 6161TIP3 OH275056 5.446 6.605 2.325 0.3071 0.4963 -0.2443 6161TIP3 H175057 5.498 6.662 2.382 0.0484 0.0343 0.4654 6161TIP3 H275058 5.495 6.523 2.323 1.6497 1.2734 -2.7358 6162TIP3 OH275059 5.738 8.678 9.043 0.0136 0.0862 -0.3538 6162TIP3 H175060 5.714 8.756 8.994 -0.8008 0.7146 0.9802 6162TIP3 H275061 5.834 8.677 9.041 0.0016 0.3967 -1.4534 6163TIP3 OH275062 11.748 1.844 1.419 -0.2611 0.0595 -0.3603 6163TIP3 H175063 11.790 1.833 1.334 -1.2259 1.9383 -1.1545 6163TIP3 H275064 11.676 1.782 1.419 -1.4863 1.4137 -1.8115 6164TIP3 OH275065 5.246 1.450 1.341 -0.6542 0.0835 0.4481 6164TIP3 H175066 5.183 1.523 1.344 0.6822 1.2599 1.4133 6164TIP3 H275067 5.233 1.404 1.424 0.1132 0.6764 0.9137 6165TIP3 OH275068 8.002 2.627 0.779 0.3432 -0.3343 0.4245 6165TIP3 H175069 7.994 2.598 0.870 -0.1861 0.2944 0.5801 6165TIP3 H275070 7.927 2.586 0.735 0.0417 0.1469 0.4812 6166TIP3 OH275071 1.788 3.583 3.768 0.3682 -0.2400 0.0983 6166TIP3 H175072 1.705 3.537 3.757 0.3900 -0.2782 0.0956 6166TIP3 H275073 1.763 3.671 3.796 0.2855 0.0041 -0.7045 6167TIP3 OH275074 1.855 9.956 9.562 -0.1766 0.0058 0.4783 6167TIP3 H175075 1.933 9.908 9.534 -0.2169 -0.5782 1.3397 6167TIP3 H275076 1.878 9.992 9.648 -1.1211 -0.8373 1.1035 6168TIP3 OH275077 6.115 4.616 11.512 -0.0827 -0.0482 1.0761 6168TIP3 H175078 6.102 4.706 11.482 0.2486 0.3003 1.9518 6168TIP3 H275079 6.209 4.600 11.501 -0.5148 -1.3057 -1.7772 6169TIP3 OH275080 4.466 10.043 11.253 -0.2489 0.3255 -0.0043 6169TIP3 H175081 4.448 10.136 11.258 -0.0655 0.3913 -0.5159 6169TIP3 H275082 4.430 10.015 11.169 1.3380 0.3253 -0.7328 6170TIP3 OH275083 0.969 0.616 9.711 0.1837 -0.2326 0.2994 6170TIP3 H175084 1.005 0.561 9.781 1.8268 -2.2280 -1.9067 6170TIP3 H275085 0.937 0.553 9.647 -1.3598 1.5098 -0.7222 6171TIP3 OH275086 9.425 11.331 12.236 0.5350 0.1049 -0.2163 6171TIP3 H175087 9.501 11.277 12.215 -0.8181 -1.3721 -1.5425 6171TIP3 H275088 9.435 11.410 12.182 1.8396 0.6274 0.7352 6172TIP3 OH275089 6.026 9.470 0.281 0.0495 0.2796 0.1185 6172TIP3 H175090 6.085 9.484 0.355 -0.2804 -1.5927 0.7859 6172TIP3 H275091 5.956 9.535 0.293 -0.2416 -0.2988 1.7333 6173TIP3 OH275092 5.464 1.976 9.146 0.0225 0.4083 -0.6847 6173TIP3 H175093 5.411 1.964 9.068 1.0839 -0.0387 -1.3620 6173TIP3 H275094 5.531 2.040 9.121 -0.7129 1.6692 0.4328 6174TIP3 OH275095 9.541 2.677 12.353 0.0196 0.1973 -0.1281 6174TIP3 H175096 9.500 2.600 12.314 0.0301 -0.3164 0.8302 6174TIP3 H275097 9.628 2.681 12.313 1.3040 -2.2457 2.1164 6175TIP3 OH275098 1.303 0.838 11.969 -0.1782 -0.5789 -0.1192 6175TIP3 H175099 1.360 0.915 11.964 0.6327 -1.0878 0.8326 6175TIP3 H275100 1.262 0.844 12.056 -0.0648 -1.2360 -0.0134 6176TIP3 OH275101 5.017 7.240 2.140 0.2159 -0.6141 -0.4608 6176TIP3 H175102 4.990 7.293 2.065 -2.8563 2.0234 2.1814 6176TIP3 H275103 4.936 7.201 2.173 1.1947 -0.6795 2.1668 6177TIP3 OH275104 7.161 0.546 11.638 0.5057 -0.0638 -0.0346 6177TIP3 H175105 7.068 0.532 11.619 0.7437 -1.4480 -0.2537 6177TIP3 H275106 7.206 0.474 11.594 1.7256 0.8017 -0.2380 6178TIP3 OH275107 6.886 8.731 9.975 -0.7160 -0.2107 -0.3935 6178TIP3 H175108 6.836 8.725 10.057 0.7485 -2.6623 0.4130 6178TIP3 H275109 6.840 8.673 9.914 -3.0640 3.2017 -2.1877 6179TIP3 OH275110 6.171 0.609 3.345 0.1568 0.4183 0.3493 6179TIP3 H175111 6.205 0.524 3.373 -0.3370 -0.1524 -0.7399 6179TIP3 H275112 6.247 0.668 3.350 0.6636 -0.2313 0.4777 6180TIP3 OH275113 0.410 4.936 2.792 0.0403 0.0897 -0.3562 6180TIP3 H175114 0.486 4.984 2.825 -0.1104 2.3622 -2.9800 6180TIP3 H275115 0.334 4.984 2.825 -0.1665 0.2586 -1.0645 6181TIP3 OH275116 1.132 0.755 3.641 0.0635 0.6120 -0.4940 6181TIP3 H175117 1.084 0.836 3.622 -0.4219 0.5129 0.2685 6181TIP3 H275118 1.161 0.765 3.731 0.0795 -0.0242 -0.4248 6182TIP3 OH275119 11.133 4.269 1.820 -0.0926 0.6050 -0.2483 6182TIP3 H175120 11.087 4.336 1.770 0.8536 0.8754 -0.7912 6182TIP3 H275121 11.201 4.238 1.760 0.2977 0.0828 0.4558 6183TIP3 OH275122 0.282 11.396 2.301 0.4586 -0.4366 0.3993 6183TIP3 H175123 0.343 11.470 2.297 -0.0145 0.0203 1.3271 6183TIP3 H275124 0.256 11.391 2.393 -0.6484 -0.8313 0.0828 6184TIP3 OH275125 1.567 9.247 10.883 -0.6472 0.2057 0.0994 6184TIP3 H175126 1.483 9.266 10.926 -0.5765 0.7521 0.0035 6184TIP3 H275127 1.543 9.200 10.803 -0.8163 -0.2644 0.4203 6185TIP3 OH275128 6.713 9.044 9.957 0.2166 0.1932 -0.5029 6185TIP3 H175129 6.803 9.016 9.973 0.4230 0.2371 -1.5356 6185TIP3 H275130 6.668 9.029 10.041 0.6663 -1.8832 -0.5718 6186TIP3 OH275131 5.425 10.990 8.959 0.2182 0.1704 0.3771 6186TIP3 H175132 5.498 10.969 8.901 0.1754 -0.0025 0.3841 6186TIP3 H275133 5.366 11.043 8.906 -0.4371 -1.0426 -0.1441 6187TIP3 OH275134 2.437 3.241 3.364 -0.0079 1.1360 -0.2561 6187TIP3 H175135 2.430 3.331 3.331 -3.0222 0.2994 -2.3259 6187TIP3 H275136 2.385 3.241 3.444 -2.4240 0.7241 -1.7393 6188TIP3 OH275137 4.464 4.568 10.601 0.0596 0.4826 -0.1439 6188TIP3 H175138 4.416 4.630 10.658 0.8512 -0.5201 1.6955 6188TIP3 H275139 4.402 4.496 10.587 -0.1185 0.7072 -0.5173 6189TIP3 OH275140 4.801 1.865 8.756 -0.1628 0.4452 -0.0275 6189TIP3 H175141 4.744 1.860 8.680 -0.0098 1.2488 -0.2049 6189TIP3 H275142 4.889 1.845 8.723 -0.4674 -1.9865 0.4579 6190TIP3 OH275143 9.650 3.101 0.561 -0.4919 0.1751 0.0523 6190TIP3 H175144 9.699 3.163 0.507 0.6115 0.6622 1.5555 6190TIP3 H275145 9.605 3.044 0.498 2.0648 -0.3700 -1.3871 6191TIP3 OH275146 4.124 1.438 10.735 0.1584 -0.0239 -0.4036 6191TIP3 H175147 4.162 1.510 10.684 -1.0462 1.2972 0.4894 6191TIP3 H275148 4.169 1.442 10.819 0.1789 -0.4028 -0.3950 6192TIP3 OH275149 0.915 6.986 3.008 0.1509 -0.9412 -0.1561 6192TIP3 H175150 0.867 6.995 3.090 0.4888 0.8256 -0.1058 6192TIP3 H275151 0.988 7.047 3.017 0.2638 -0.8108 -1.7157 6193TIP3 OH275152 10.574 9.415 10.385 -0.3159 0.6013 -0.3201 6193TIP3 H175153 10.519 9.437 10.460 2.3426 0.8266 1.7138 6193TIP3 H275154 10.581 9.319 10.388 0.9501 0.6911 0.7036 6194TIP3 OH275155 3.885 0.486 4.735 0.1426 0.4606 -0.1620 6194TIP3 H175156 3.945 0.470 4.662 2.1096 2.0007 1.0253 6194TIP3 H275157 3.836 0.404 4.744 1.1917 -0.4272 -1.9685 6195TIP3 OH275158 10.607 1.546 4.271 -0.3788 0.3260 -0.8828 6195TIP3 H175159 10.676 1.481 4.271 -0.0668 0.6529 -0.6899 6195TIP3 H275160 10.530 1.500 4.239 -0.8032 -0.8200 1.5311 6196TIP3 OH275161 8.773 8.868 8.923 -0.1326 0.2473 0.1110 6196TIP3 H175162 8.681 8.867 8.897 -0.2281 1.6647 0.3504 6196TIP3 H275163 8.787 8.781 8.962 -0.9646 -0.5211 -1.2137 6197TIP3 OH275164 9.109 1.715 10.634 -0.6157 -0.6269 -0.2855 6197TIP3 H175165 9.161 1.646 10.593 1.3435 -0.5413 1.8865 6197TIP3 H275166 9.134 1.795 10.588 1.4608 -0.5490 0.8582 6198TIP3 OH275167 1.094 2.677 12.373 -0.1551 0.1826 -0.5485 6198TIP3 H175168 1.136 2.747 12.425 -0.1619 0.3453 -0.7612 6198TIP3 H275169 1.137 2.597 12.403 1.6281 0.5121 -2.0479 6199TIP3 OH275170 4.233 5.320 10.007 0.4584 0.1762 0.5850 6199TIP3 H175171 4.201 5.376 10.077 0.6231 1.0086 0.0008 6199TIP3 H275172 4.155 5.297 9.957 0.6251 1.4727 -0.3090 6200TIP3 OH275173 10.221 3.915 0.458 -0.1478 -0.3374 0.4099 6200TIP3 H175174 10.130 3.898 0.436 -0.2416 0.5904 0.0286 6200TIP3 H275175 10.267 3.833 0.439 -0.7579 -0.5383 -0.2288 6201TIP3 OH275176 4.266 9.535 4.564 -0.0758 -0.1349 0.1681 6201TIP3 H175177 4.359 9.555 4.550 0.0831 -1.6757 -1.2279 6201TIP3 H275178 4.250 9.561 4.655 1.7206 0.1734 0.4422 6202TIP3 OH275179 11.377 4.441 2.013 -0.0024 0.1773 0.1843 6202TIP3 H175180 11.352 4.528 2.044 0.9192 0.1361 1.0792 6202TIP3 H275181 11.311 4.420 1.947 -0.9632 1.0294 0.8366 6203TIP3 OH275182 0.547 7.325 12.088 0.0171 0.8006 -0.6155 6203TIP3 H175183 0.643 7.319 12.088 -0.0226 -0.2515 0.3452 6203TIP3 H275184 0.518 7.241 12.053 -0.5563 0.8154 -0.1928 6204TIP3 OH275185 5.907 7.515 1.467 -0.2707 -0.2164 -0.1085 6204TIP3 H175186 5.955 7.473 1.538 -1.0025 0.9116 1.0891 6204TIP3 H275187 5.925 7.608 1.477 1.1837 -0.1253 -2.6124 6205TIP3 OH275188 1.855 1.644 0.291 -0.5268 -0.3773 -0.0228 6205TIP3 H175189 1.772 1.669 0.250 -1.4317 -1.4388 1.0901 6205TIP3 H275190 1.909 1.614 0.218 -1.2312 0.0329 -0.7346 6206TIP3 OH275191 4.775 2.006 9.015 -0.5196 0.2893 0.1706 6206TIP3 H175192 4.805 1.956 8.939 2.0221 0.4633 0.9616 6206TIP3 H275193 4.856 2.037 9.057 -1.8872 1.6245 2.0024 6207TIP3 OH275194 9.882 6.830 7.660 0.2009 -0.5300 0.4756 6207TIP3 H175195 9.923 6.835 7.574 -0.5419 -1.4694 0.0535 6207TIP3 H275196 9.799 6.786 7.645 -1.8252 2.7214 1.0182 6208TIP3 OH275197 6.873 0.274 8.683 -0.3128 0.0109 0.5656 6208TIP3 H175198 6.959 0.314 8.695 -0.1290 -0.8251 2.2579 6208TIP3 H275199 6.848 0.244 8.770 -2.2770 0.1253 0.0905 6209TIP3 OH275200 3.674 5.021 2.379 -0.4839 0.1068 -0.0045 6209TIP3 H175201 3.668 4.931 2.347 1.1352 0.4001 -1.2481 6209TIP3 H275202 3.759 5.026 2.421 -0.7724 0.9352 0.4998 6210TIP3 OH275203 6.224 9.763 2.749 0.4286 0.2695 0.4652 6210TIP3 H175204 6.158 9.832 2.740 2.4614 2.2400 -0.4796 6210TIP3 H275205 6.290 9.785 2.683 1.2117 -2.6229 0.1488 6211TIP3 OH275206 4.506 8.462 0.575 -0.1404 0.0952 0.4319 6211TIP3 H175207 4.570 8.530 0.556 -2.0452 1.6662 -0.7052 6211TIP3 H275208 4.556 8.394 0.621 2.6117 0.6094 -1.5794 6212TIP3 OH275209 11.008 5.624 3.727 0.2177 -0.0372 -0.4375 6212TIP3 H175210 10.971 5.663 3.648 1.9432 2.3487 -0.1562 6212TIP3 H275211 10.986 5.685 3.797 0.9059 -0.8181 0.4931 6213TIP3 OH275212 5.847 2.561 10.975 -0.0449 -0.1861 -0.1880 6213TIP3 H175213 5.868 2.488 10.916 0.8659 -0.3081 0.2663 6213TIP3 H275214 5.769 2.532 11.022 -0.3002 -0.4279 -0.7506 6214TIP3 OH275215 0.520 10.625 7.573 0.7610 -0.0470 0.6906 6214TIP3 H175216 0.574 10.691 7.618 1.4669 -0.0731 -0.0987 6214TIP3 H275217 0.447 10.610 7.633 -0.1720 2.4595 0.3057 6215TIP3 OH275218 5.175 2.744 4.894 -0.5441 -0.2701 -0.0281 6215TIP3 H175219 5.190 2.684 4.967 -0.3206 1.1537 1.1369 6215TIP3 H275220 5.263 2.773 4.869 -0.7435 1.3559 1.0036 6216TIP3 OH275221 1.817 3.828 2.692 0.3187 -0.0364 0.8110 6216TIP3 H175222 1.725 3.819 2.667 0.7528 -1.1659 -0.5405 6216TIP3 H275223 1.864 3.779 2.625 2.1436 2.6640 -0.0345 6217TIP3 OH275224 10.164 6.669 9.941 -0.4158 -0.5247 -0.0458 6217TIP3 H175225 10.227 6.706 9.879 0.5967 -0.7921 0.7961 6217TIP3 H275226 10.196 6.581 9.958 0.0240 -0.0628 1.7553 6218TIP3 OH275227 3.485 3.370 9.567 -0.5233 -0.9737 -0.5375 6218TIP3 H175228 3.397 3.404 9.554 0.4660 1.4690 -1.4176 6218TIP3 H275229 3.516 3.413 9.647 0.4532 -0.4406 -1.1835 6219TIP3 OH275230 10.988 9.041 12.474 -0.2155 -0.2533 -0.2087 6219TIP3 H175231 11.055 8.991 12.426 1.0466 -0.8628 2.0516 6219TIP3 H275232 11.014 9.132 12.461 1.3439 -0.4872 0.9049 6220TIP3 OH275233 1.632 9.430 2.633 -0.1431 0.0817 -0.3667 6220TIP3 H175234 1.724 9.413 2.614 -0.2434 -2.1282 0.8379 6220TIP3 H275235 1.594 9.451 2.548 1.2192 -0.2574 -1.0924 6221TIP3 OH275236 5.390 5.396 1.013 0.2109 0.4501 0.0359 6221TIP3 H175237 5.298 5.382 1.032 0.5877 -1.2964 0.7765 6221TIP3 H275238 5.420 5.458 1.080 -0.4338 1.0985 -0.2708 6222TIP3 OH275239 3.279 0.475 4.111 -0.0406 0.3198 0.2533 6222TIP3 H175240 3.326 0.411 4.058 -0.1151 -1.7568 2.5606 6222TIP3 H275241 3.196 0.487 4.065 0.2910 -0.6614 -0.6396 6223TIP3 OH275242 3.881 0.371 11.265 -0.4316 -0.2688 -0.0725 6223TIP3 H175243 3.804 0.320 11.241 0.1781 -0.1092 -2.7099 6223TIP3 H275244 3.901 0.422 11.186 2.5861 -0.6111 0.3664 6224TIP3 OH275245 9.021 0.736 11.861 -0.0527 -0.3854 0.0210 6224TIP3 H175246 9.053 0.728 11.771 0.5985 -0.8104 0.2864 6224TIP3 H275247 9.066 0.667 11.909 -0.6023 -0.3371 0.6205 6225TIP3 OH275248 6.899 11.264 9.588 0.3538 0.5842 -0.2074 6225TIP3 H175249 6.972 11.247 9.528 0.7751 0.3475 0.3621 6225TIP3 H275250 6.849 11.334 9.545 0.6258 0.3955 -0.8477 6226TIP3 OH275251 1.356 6.327 11.835 0.6188 0.9354 -0.0749 6226TIP3 H175252 1.264 6.323 11.808 0.8201 0.6360 -0.7622 6226TIP3 H275253 1.354 6.333 11.930 -0.0859 -1.4789 0.1181 6227TIP3 OH275254 7.831 11.611 9.594 -0.2860 0.2857 -0.7679 6227TIP3 H175255 7.793 11.533 9.553 -0.8991 0.7443 -1.1135 6227TIP3 H275256 7.852 11.669 9.520 1.1711 0.0225 -0.5842 6228TIP3 OH275257 2.213 2.577 9.997 -0.8795 0.1141 -0.0627 6228TIP3 H175258 2.162 2.505 10.035 -1.7942 -0.4789 -2.2398 6228TIP3 H275259 2.217 2.642 10.067 -1.2794 -1.4293 1.4943 6229TIP3 OH275260 5.895 11.391 9.341 0.1775 0.0495 -0.7489 6229TIP3 H175261 5.946 11.389 9.260 0.6764 -0.5869 -0.4257 6229TIP3 H275262 5.820 11.334 9.323 -0.2605 0.7122 -1.1027 6230TIP3 OH275263 3.537 9.309 3.099 1.0385 -0.3887 0.0810 6230TIP3 H175264 3.488 9.246 3.046 -1.0394 0.2308 1.1572 6230TIP3 H275265 3.591 9.356 3.036 -0.5234 -0.4044 -1.3501 6231TIP3 OH275266 8.583 5.353 11.327 0.5959 -0.1633 -0.0545 6231TIP3 H175267 8.527 5.402 11.266 -0.2425 0.2912 1.0637 6231TIP3 H275268 8.545 5.265 11.328 -0.2635 0.2057 0.8812 6232TIP3 OH275269 6.026 4.370 9.259 -0.3949 0.3347 0.6843 6232TIP3 H175270 6.073 4.303 9.209 -1.9881 -0.0844 -0.3206 6232TIP3 H275271 6.070 4.452 9.238 0.9069 -0.2360 1.0797 6233TIP3 OH275272 6.994 1.426 4.820 0.1028 -0.5032 -0.0361 6233TIP3 H175273 6.977 1.339 4.857 1.9111 -0.6743 0.4769 6233TIP3 H275274 7.005 1.482 4.897 0.2435 -0.0928 -0.3533 6234TIP3 OH275275 7.029 4.136 4.567 0.2519 0.0544 0.3535 6234TIP3 H175276 7.115 4.151 4.606 0.0182 0.0620 0.8698 6234TIP3 H275277 7.045 4.073 4.497 0.6840 0.0990 0.4098 6235TIP3 OH275278 6.574 3.168 12.045 0.2401 0.0489 -0.0178 6235TIP3 H175279 6.644 3.230 12.063 -0.5782 1.1878 -0.6414 6235TIP3 H275280 6.494 3.213 12.071 -0.3867 -0.6865 -0.6068 6236TIP3 OH275281 8.180 8.596 1.972 0.5445 0.2814 -0.1899 6236TIP3 H175282 8.202 8.630 1.885 -0.1433 1.0338 -0.0814 6236TIP3 H275283 8.221 8.657 2.033 2.1072 -0.9605 0.0385 6237TIP3 OH275284 5.584 6.979 1.774 0.2207 0.1255 -0.2286 6237TIP3 H175285 5.639 6.961 1.850 -0.7684 -2.8536 -0.0679 6237TIP3 H275286 5.498 6.999 1.812 0.7034 3.2143 -0.5245 6238TIP3 OH275287 2.397 8.425 9.497 -0.2977 -0.1920 0.4005 6238TIP3 H175288 2.346 8.345 9.500 -0.6830 0.0738 1.1648 6238TIP3 H275289 2.379 8.462 9.410 -0.9969 -0.3649 0.4679 6239TIP3 OH275290 3.935 9.719 10.335 -0.1180 -0.4762 -0.1899 6239TIP3 H175291 3.848 9.759 10.344 -1.1401 -2.6039 0.0336 6239TIP3 H275292 3.926 9.633 10.376 2.3211 -0.4890 0.4738 6240TIP3 OH275293 1.455 6.480 2.026 0.3725 0.1242 -0.1134 6240TIP3 H175294 1.539 6.459 1.983 -0.1992 -0.5606 -0.9272 6240TIP3 H275295 1.392 6.420 1.986 -0.6160 0.9849 0.1100 6241TIP3 OH275296 0.718 8.683 9.941 -0.1312 0.2848 -0.5646 6241TIP3 H175297 0.668 8.714 9.865 -1.0665 -1.0439 -0.5326 6241TIP3 H275298 0.652 8.640 9.996 1.1440 -2.5685 -1.0710 6242TIP3 OH275299 3.181 4.528 3.845 0.2083 -0.2381 -0.5837 6242TIP3 H175300 3.178 4.583 3.767 -1.2158 -0.6482 -0.8546 6242TIP3 H275301 3.224 4.582 3.911 1.5502 0.0639 -1.6750 6243TIP3 OH275302 0.568 3.822 1.825 -0.3386 -0.0919 0.3812 6243TIP3 H175303 0.533 3.848 1.740 1.3596 0.9938 -0.0329 6243TIP3 H275304 0.630 3.892 1.848 0.0586 -0.9213 1.9942 6244TIP3 OH275305 3.233 8.380 10.811 -0.1697 0.2782 -0.2945 6244TIP3 H175306 3.191 8.456 10.769 0.5343 0.4822 -0.6416 6244TIP3 H275307 3.176 8.360 10.885 -0.6807 0.7855 -0.5379 6245TIP3 OH275308 2.581 6.190 0.233 -0.1037 -0.1170 0.2605 6245TIP3 H175309 2.582 6.186 0.138 0.6050 0.2845 0.2415 6245TIP3 H275310 2.670 6.169 0.259 -0.8197 -2.6240 0.9766 6246TIP3 OH275311 4.900 7.542 2.360 0.2597 0.2259 0.5005 6246TIP3 H175312 4.960 7.582 2.297 2.2034 -3.7576 -0.4642 6246TIP3 H275313 4.813 7.567 2.329 1.2443 0.8332 -2.0227 6247TIP3 OH275314 2.632 7.630 3.186 0.3288 0.3118 0.0002 6247TIP3 H175315 2.620 7.722 3.162 0.0857 0.6192 1.2519 6247TIP3 H275316 2.602 7.624 3.277 0.4764 -0.9781 -0.0117 6248TIP3 OH275317 8.921 4.613 9.838 -0.2464 0.0414 -0.2379 6248TIP3 H175318 8.985 4.552 9.875 1.6951 1.1322 -1.5961 6248TIP3 H275319 8.914 4.588 9.746 -1.5871 0.1130 -0.1675 6249TIP3 OH275320 8.445 1.142 12.607 -0.7350 0.4983 -0.0184 6249TIP3 H175321 8.474 1.233 12.613 0.5065 0.0379 1.5483 6249TIP3 H275322 8.350 1.146 12.614 -0.7645 1.7244 -0.8368 6250TIP3 OH275323 5.417 0.364 9.576 0.6138 -0.0904 -0.0821 6250TIP3 H175324 5.443 0.274 9.556 0.5907 -0.3531 0.9991 6250TIP3 H275325 5.484 0.395 9.637 -0.8987 -0.3842 1.8377 6251TIP3 OH275326 9.372 0.507 12.466 0.6599 0.5742 0.3548 6251TIP3 H175327 9.321 0.462 12.534 -0.2799 0.3434 -0.4868 6251TIP3 H275328 9.439 0.555 12.515 -0.1865 0.6610 1.4697 6252TIP3 OH275329 6.305 2.849 1.986 0.7119 -0.5779 -0.2008 6252TIP3 H175330 6.317 2.931 1.937 0.1213 -0.1530 0.3496 6252TIP3 H275331 6.382 2.797 1.964 2.3287 1.0308 1.2154 6253TIP3 OH275332 2.071 8.226 0.669 -0.0095 -0.3144 -0.4922 6253TIP3 H175333 2.166 8.236 0.663 0.2831 0.4689 3.2620 6253TIP3 H275334 2.036 8.309 0.637 0.6574 0.0339 -0.3187 6254TIP3 OH275335 8.088 2.664 3.546 0.1582 0.0674 -0.5291 6254TIP3 H175336 8.125 2.597 3.489 0.2911 0.9380 -1.4918 6254TIP3 H275337 7.997 2.671 3.518 -0.0051 -0.0853 -0.0554 6255TIP3 OH275338 3.932 11.687 9.893 -0.1801 0.3872 0.0723 6255TIP3 H175339 3.906 11.643 9.812 -0.2672 -3.1850 1.8622 6255TIP3 H275340 4.027 11.698 9.885 -0.1593 -0.1119 -0.4399 6256TIP3 OH275341 6.487 3.534 3.131 0.7159 -0.3911 -0.1586 6256TIP3 H175342 6.563 3.555 3.186 0.6235 0.0543 -0.1922 6256TIP3 H275343 6.513 3.563 3.043 0.6249 -0.5181 -0.2270 6257TIP3 OH275344 2.352 0.393 1.512 -0.2271 0.5073 -0.0534 6257TIP3 H175345 2.293 0.367 1.582 -0.7015 -0.3903 -0.7766 6257TIP3 H275346 2.342 0.326 1.445 2.8241 -0.6263 0.4492 6258TIP3 OH275347 3.194 2.418 2.875 -0.5987 -1.0900 -1.0633 6258TIP3 H175348 3.173 2.510 2.894 0.9802 -1.0963 1.0283 6258TIP3 H275349 3.229 2.420 2.786 0.3603 0.5181 -0.6929 6259TIP3 OH275350 8.642 1.884 1.608 -0.1908 -0.2067 0.2187 6259TIP3 H175351 8.626 1.796 1.572 0.8917 -0.7512 1.0233 6259TIP3 H275352 8.699 1.869 1.683 -0.5756 1.1353 0.8029 6260TIP3 OH275353 2.141 6.078 4.251 -0.2707 -0.3336 -0.4987 6260TIP3 H175354 2.170 6.096 4.341 -1.0504 -3.2750 0.4332 6260TIP3 H275355 2.145 6.163 4.208 0.5879 1.1062 2.1760 6261TIP3 OH275356 0.970 4.558 1.876 0.1322 0.0511 -0.4379 6261TIP3 H175357 0.919 4.605 1.810 1.3285 1.7178 -0.2203 6261TIP3 H275358 0.936 4.589 1.960 0.3957 -0.0691 -0.2833 6262TIP3 OH275359 10.583 4.546 1.146 0.0898 -0.5939 -0.2908 6262TIP3 H175360 10.629 4.629 1.158 -1.8170 0.3944 0.7174 6262TIP3 H275361 10.577 4.509 1.234 1.4121 -2.1467 -0.7968 6263TIP3 OH275362 8.310 9.458 10.601 0.3028 -0.0101 -0.6203 6263TIP3 H175363 8.230 9.504 10.627 0.7401 1.1663 -1.2709 6263TIP3 H275364 8.381 9.509 10.641 0.7742 -0.4875 -0.8356 6264TIP3 OH275365 11.801 9.834 12.149 -0.9935 0.3700 0.3840 6264TIP3 H175366 11.786 9.827 12.054 1.7132 -0.8139 -0.0736 6264TIP3 H275367 11.724 9.879 12.183 -1.5507 1.8567 -2.5352 6265TIP3 OH275368 6.430 11.357 10.317 -0.0503 -0.2079 0.0692 6265TIP3 H175369 6.455 11.419 10.386 -0.4145 0.7486 -0.6477 6265TIP3 H275370 6.356 11.309 10.354 -1.3297 1.4479 -0.2609 6266TIP3 OH275371 1.504 4.132 3.475 -0.6592 0.2506 -0.1588 6266TIP3 H175372 1.511 4.128 3.571 -3.1558 1.2565 0.1472 6266TIP3 H275373 1.509 4.226 3.455 2.1359 -0.0499 -1.3302 6267TIP3 OH275374 5.037 10.476 10.407 0.1690 -0.1038 0.1909 6267TIP3 H175375 5.039 10.566 10.438 -3.4253 1.2797 -2.7333 6267TIP3 H275376 5.079 10.480 10.321 1.1917 -1.5670 0.5973 6268TIP3 OH275377 9.618 8.773 12.053 -0.1361 0.7269 -0.2234 6268TIP3 H175378 9.687 8.833 12.080 -1.6703 1.6973 1.7937 6268TIP3 H275379 9.538 8.810 12.090 -1.6178 -0.8599 -1.6636 6269TIP3 OH275380 5.356 8.381 10.713 0.2392 -0.5422 -0.6087 6269TIP3 H175381 5.434 8.431 10.688 -1.8381 3.1149 -0.5312 6269TIP3 H275382 5.355 8.384 10.809 -0.3561 0.1375 -0.6258 6270TIP3 OH275383 7.585 4.811 12.342 0.4248 -0.4797 0.2658 6270TIP3 H175384 7.619 4.729 12.305 -0.4782 -0.8442 0.2164 6270TIP3 H275385 7.548 4.857 12.267 -1.1739 -1.0994 0.6267 6271TIP3 OH275386 3.034 5.397 4.439 0.1561 0.7779 0.4471 6271TIP3 H175387 3.018 5.476 4.387 1.3557 0.9966 0.3929 6271TIP3 H275388 3.089 5.427 4.511 -0.8386 0.3221 1.4219 6272TIP3 OH275389 9.898 7.351 9.628 0.3183 -0.2226 -0.3723 6272TIP3 H175390 9.940 7.265 9.625 0.7587 0.0091 -1.4440 6272TIP3 H275391 9.809 7.333 9.660 0.9769 -0.8081 1.2348 6273TIP3 OH275392 0.728 1.349 10.938 0.4704 -0.4247 -0.8674 6273TIP3 H175393 0.807 1.333 10.990 0.4331 0.4499 -0.5211 6273TIP3 H275394 0.691 1.429 10.976 -1.6460 -1.8540 0.2432 6274TIP3 OH275395 4.260 7.466 10.407 -0.2789 0.5887 -0.0123 6274TIP3 H175396 4.352 7.488 10.396 0.5991 -2.2545 0.7449 6274TIP3 H275397 4.226 7.531 10.468 1.9551 0.1646 1.8073 6275TIP3 OH275398 8.769 11.670 2.461 -0.5026 0.2451 -0.2916 6275TIP3 H175399 8.756 11.582 2.426 0.0563 -0.3995 1.0656 6275TIP3 H275400 8.684 11.693 2.499 -0.1948 -0.4027 0.8272 6276TIP3 OH275401 1.860 10.946 4.542 0.1712 -0.0640 -0.1351 6276TIP3 H175402 1.939 10.937 4.594 0.7354 -0.2352 -1.0100 6276TIP3 H275403 1.808 11.011 4.590 0.1375 -1.0903 1.2658 6277TIP3 OH275404 3.391 2.053 1.506 0.0946 0.1466 0.7858 6277TIP3 H175405 3.422 2.000 1.433 -0.7726 -0.2330 0.6788 6277TIP3 H275406 3.428 2.140 1.491 -0.2309 0.1203 -0.2028 6278TIP3 OH275407 2.401 3.217 12.305 0.3474 0.2605 -0.8275 6278TIP3 H175408 2.450 3.216 12.386 0.8575 -0.3155 -1.1348 6278TIP3 H275409 2.343 3.293 12.312 -0.1643 -0.2146 0.3951 6279TIP3 OH275410 10.616 7.896 3.515 0.3421 0.0866 -0.0719 6279TIP3 H175411 10.554 7.889 3.588 -0.0200 0.1574 -0.3707 6279TIP3 H275412 10.666 7.814 3.518 -0.6622 -0.5715 -0.6383 6280TIP3 OH275413 10.953 11.334 1.561 0.4587 0.2966 -0.2867 6280TIP3 H175414 10.932 11.263 1.501 -0.4315 1.4226 -1.3621 6280TIP3 H275415 10.983 11.405 1.505 1.1216 0.8633 0.7412 6281TIP3 OH275416 7.446 7.317 12.059 0.3533 0.3423 -0.0114 6281TIP3 H175417 7.476 7.407 12.052 -0.3592 0.6308 0.4785 6281TIP3 H275418 7.502 7.267 12.000 2.1085 0.7736 1.2382 6282TIP3 OH275419 1.865 4.219 0.632 0.0520 -0.1304 0.1000 6282TIP3 H175420 1.844 4.213 0.539 0.0195 -1.5374 0.1763 6282TIP3 H275421 1.928 4.291 0.638 -0.2812 0.2653 -0.9396 6283TIP3 OH275422 5.433 1.871 12.021 -0.6143 0.0651 -0.4366 6283TIP3 H175423 5.480 1.928 11.960 0.5657 -0.9029 -0.4618 6283TIP3 H275424 5.437 1.784 11.981 -2.5090 -0.0504 -0.4691 6284TIP3 OH275425 5.136 11.795 1.009 0.0141 0.1569 -0.4211 6284TIP3 H175426 5.055 11.754 0.981 0.2936 -0.5303 -0.2345 6284TIP3 H275427 5.200 11.771 0.943 0.5969 -1.1914 0.5884 6285TIP3 OH275428 9.615 4.956 11.869 -0.0493 -0.2035 0.0729 6285TIP3 H175429 9.561 4.882 11.897 1.2503 -1.0278 0.4885 6285TIP3 H275430 9.702 4.937 11.905 1.0159 0.0967 -2.1729 6286TIP3 OH275431 0.196 4.033 9.549 0.0789 -0.0787 -0.3969 6286TIP3 H175432 0.145 3.953 9.557 -0.2815 0.2992 1.6370 6286TIP3 H275433 0.287 4.003 9.541 -0.1643 -0.6864 -0.9704 6287TIP3 OH275434 5.870 0.885 2.523 -0.5100 -0.1930 -0.0917 6287TIP3 H175435 5.813 0.880 2.446 0.5339 -0.0127 -0.9083 6287TIP3 H275436 5.953 0.845 2.494 0.2716 0.8791 0.5743 6288TIP3 OH275437 7.058 3.454 9.493 0.7035 0.0251 -0.4464 6288TIP3 H175438 7.030 3.385 9.554 2.8987 -0.9840 -0.5042 6288TIP3 H275439 7.051 3.413 9.406 1.3822 0.0957 -0.5378 6289TIP3 OH275440 2.224 0.707 3.587 0.2537 -0.1098 -0.5927 6289TIP3 H175441 2.272 0.789 3.574 0.9948 -0.0739 1.8218 6289TIP3 H275442 2.159 0.728 3.655 0.2863 -1.4244 -0.1269 6290TIP3 OH275443 9.272 6.722 11.614 -0.2976 -0.2477 0.0444 6290TIP3 H175444 9.219 6.801 11.626 -0.4563 -0.3010 -0.2756 6290TIP3 H275445 9.362 6.750 11.625 -0.4236 -0.2658 1.1575 6291TIP3 OH275446 2.450 7.646 4.495 0.1387 -0.7679 0.3004 6291TIP3 H175447 2.512 7.670 4.564 0.2933 -1.7535 0.5272 6291TIP3 H275448 2.434 7.727 4.447 1.5216 -0.4775 0.3083 6292TIP3 OH275449 3.377 4.528 1.532 -0.1923 -0.8432 -0.4802 6292TIP3 H175450 3.406 4.458 1.474 0.7939 0.4015 -1.5457 6292TIP3 H275451 3.446 4.535 1.598 0.8507 0.5356 -1.6465 6293TIP3 OH275452 0.067 8.713 1.211 0.5737 -0.0081 0.2374 6293TIP3 H175453 0.026 8.767 1.143 1.3756 0.2892 -0.0192 6293TIP3 H275454 0.103 8.776 1.274 0.0270 -0.2797 0.8320 6294TIP3 OH275455 10.028 7.607 11.241 0.6145 0.1625 -0.1509 6294TIP3 H175456 10.080 7.527 11.231 0.5218 0.1189 -0.2961 6294TIP3 H275457 10.000 7.628 11.152 2.0762 1.3336 -0.3654 6295TIP3 OH275458 0.782 5.740 2.264 -0.2811 -0.6206 -0.5716 6295TIP3 H175459 0.828 5.718 2.183 0.1557 -0.3678 -0.3985 6295TIP3 H275460 0.842 5.800 2.309 0.7169 -2.7882 1.1777 6296TIP3 OH275461 6.467 3.055 11.161 0.4467 -1.0101 -0.5216 6296TIP3 H175462 6.499 3.115 11.094 1.4281 -0.6569 0.2407 6296TIP3 H275463 6.518 2.975 11.148 2.5887 -0.0744 1.4066 6297TIP3 OH275464 8.724 11.040 10.022 -0.1965 0.4482 -0.1173 6297TIP3 H175465 8.715 11.107 10.089 0.3099 1.4354 -1.0079 6297TIP3 H275466 8.727 10.958 10.071 -0.3862 1.0994 1.0245 6298TIP3 OH275467 9.073 0.710 11.518 -0.4088 -0.1059 0.2821 6298TIP3 H175468 9.157 0.698 11.475 -1.3602 -1.8678 -1.2130 6298TIP3 H275469 9.046 0.622 11.544 -2.4399 0.2152 -0.5732 6299TIP3 OH275470 2.149 0.874 12.177 0.0475 -0.0151 -0.3334 6299TIP3 H175471 2.172 0.835 12.261 1.3821 -0.6352 -0.9680 6299TIP3 H275472 2.058 0.848 12.162 0.0828 -0.6344 0.4958 6300TIP3 OH275473 8.234 6.685 9.053 -0.2609 0.4167 0.6402 6300TIP3 H175474 8.252 6.616 8.989 2.3127 0.1948 1.4736 6300TIP3 H275475 8.311 6.742 9.048 0.1322 0.3022 3.5716 6301TIP3 OH275476 10.588 0.686 1.599 -0.5478 0.2152 0.0058 6301TIP3 H175477 10.596 0.700 1.504 -1.2787 0.6339 -0.0053 6301TIP3 H275478 10.563 0.595 1.608 2.0095 -0.5631 -0.0549 6302TIP3 OH275479 11.282 4.869 11.000 0.1291 -0.0539 0.3670 6302TIP3 H175480 11.302 4.941 11.060 1.0313 -0.7267 0.9066 6302TIP3 H275481 11.353 4.871 10.936 1.1704 -1.5125 1.3972 6303TIP3 OH275482 1.687 9.462 12.228 0.2740 0.3253 0.3987 6303TIP3 H175483 1.689 9.431 12.318 -2.1311 -0.0895 0.3575 6303TIP3 H275484 1.728 9.548 12.231 0.4773 0.1951 1.8122 6304TIP3 OH275485 8.423 8.999 3.451 0.6035 -0.3525 -0.0128 6304TIP3 H175486 8.329 8.995 3.469 0.4142 -2.6021 -1.1056 6304TIP3 H275487 8.464 8.984 3.536 -0.0580 -0.3809 0.3142 6305TIP3 OH275488 11.289 8.855 8.607 0.3898 0.0790 -0.4135 6305TIP3 H175489 11.232 8.906 8.548 1.1243 2.5400 0.8725 6305TIP3 H275490 11.247 8.770 8.613 -2.8966 1.5858 0.0158 6306TIP3 OH275491 7.354 3.983 9.148 -0.1004 0.2914 0.3155 6306TIP3 H175492 7.333 4.077 9.148 -4.6016 -0.4633 -1.9875 6306TIP3 H275493 7.379 3.965 9.058 -0.2720 -0.9226 0.5047 6307TIP3 OH275494 10.383 8.145 3.124 0.5120 -0.4147 0.3610 6307TIP3 H175495 10.423 8.206 3.185 -1.9446 1.2480 0.4742 6307TIP3 H275496 10.402 8.058 3.160 0.7126 0.4432 2.4436 6308TIP3 OH275497 8.827 4.837 2.407 -0.4156 0.6183 0.0714 6308TIP3 H175498 8.834 4.932 2.423 -1.9442 1.0645 -1.6044 6308TIP3 H275499 8.881 4.822 2.330 1.0293 -0.1885 1.1994 6309TIP3 OH275500 10.604 6.575 8.973 -0.0678 0.6801 -0.1809 6309TIP3 H175501 10.547 6.570 9.050 -0.8929 0.2057 -0.8045 6309TIP3 H275502 10.685 6.614 9.006 -0.9114 1.8082 0.6257 6310TIP3 OH275503 0.415 4.896 0.501 -0.8025 -0.4121 -0.0422 6310TIP3 H175504 0.341 4.901 0.440 -1.3302 -1.2827 0.5179 6310TIP3 H275505 0.447 4.806 0.493 -0.0532 -0.1591 0.0268 6311TIP3 OH275506 0.212 4.437 10.290 0.3703 0.6375 0.1585 6311TIP3 H175507 0.145 4.449 10.222 -0.4305 1.1173 0.9959 6311TIP3 H275508 0.294 4.462 10.248 -0.0560 0.6032 -0.7251 6312TIP3 OH275509 9.820 5.258 3.233 0.1907 -0.9590 -0.1416 6312TIP3 H175510 9.741 5.279 3.183 1.0437 -0.1534 -1.1867 6312TIP3 H275511 9.789 5.200 3.303 -1.0543 -2.0777 -1.5459 6313TIP3 OH275512 4.064 9.846 0.134 0.0613 0.6645 0.5465 6313TIP3 H175513 3.980 9.888 0.119 0.1286 1.2415 1.6569 6313TIP3 H275514 4.066 9.773 0.072 -1.6133 0.1441 1.0464 6314TIP3 OH275515 9.857 0.330 3.637 -0.0305 -0.5143 0.3770 6314TIP3 H175516 9.768 0.311 3.607 -0.2218 -0.2060 0.7369 6314TIP3 H275517 9.845 0.370 3.723 0.1847 2.6790 -0.9129 6315TIP3 OH275518 6.857 3.464 3.761 0.2600 -0.1995 -0.3358 6315TIP3 H175519 6.933 3.507 3.799 1.1351 -2.1506 0.2928 6315TIP3 H275520 6.875 3.463 3.667 1.4111 -1.2546 -0.1389 6316TIP3 OH275521 11.678 0.684 12.368 0.3281 -0.1476 -0.0750 6316TIP3 H175522 11.713 0.622 12.304 -0.3364 -0.5817 -0.0239 6316TIP3 H275523 11.731 0.763 12.355 0.8264 -0.5396 -0.5094 6317TIP3 OH275524 8.414 0.716 12.195 0.1505 -0.6846 -0.3011 6317TIP3 H175525 8.460 0.784 12.244 -0.5851 0.1801 -0.7684 6317TIP3 H275526 8.374 0.661 12.262 -3.8326 2.4605 0.3171 6318TIP3 OH275527 5.129 1.342 1.889 -0.2686 -0.5967 -0.0908 6318TIP3 H175528 5.037 1.330 1.913 -0.6295 1.3368 -0.3594 6318TIP3 H275529 5.164 1.401 1.956 0.5437 -0.5842 -0.5131 6319TIP3 OH275530 4.274 6.845 0.967 0.4384 -0.2484 0.0030 6319TIP3 H175531 4.302 6.935 0.986 -0.4798 -0.0374 0.3650 6319TIP3 H275532 4.288 6.798 1.048 -0.0061 -0.2039 0.1060 6320TIP3 OH275533 7.265 1.503 11.303 0.1178 0.2288 -0.0637 6320TIP3 H175534 7.319 1.557 11.246 1.4331 0.8325 1.6845 6320TIP3 H275535 7.293 1.525 11.391 -3.2737 0.8611 0.9978 6321TIP3 OH275536 2.978 3.524 3.520 -0.1706 -0.2731 0.5157 6321TIP3 H175537 3.037 3.567 3.583 -0.2202 0.7182 -0.0970 6321TIP3 H275538 2.925 3.466 3.574 -0.9595 1.3498 1.5703 6322TIP3 OH275539 2.205 4.211 2.777 -1.0086 -0.5205 -0.3941 6322TIP3 H175540 2.252 4.294 2.764 0.7857 -1.3627 0.3787 6322TIP3 H275541 2.117 4.237 2.803 -0.5155 1.1499 -0.2841 6323TIP3 OH275542 4.792 3.615 4.248 0.2022 -0.0676 -0.1423 6323TIP3 H175543 4.794 3.632 4.342 1.4450 -0.3054 -0.1125 6323TIP3 H275544 4.738 3.685 4.212 2.1044 1.7926 0.4175 6324TIP3 OH275545 11.010 8.878 13.031 -0.0160 0.1923 -1.0325 6324TIP3 H175546 11.044 8.791 13.010 -0.1371 -0.2080 0.3549 6324TIP3 H275547 11.077 8.938 12.998 1.6883 -0.5506 0.8701 6325TIP3 OH275548 10.035 3.630 4.277 0.5265 -0.4404 0.6008 6325TIP3 H175549 9.964 3.661 4.333 -2.5101 -1.1459 -2.4867 6325TIP3 H275550 10.099 3.701 4.277 -2.2756 2.3105 0.1714 6326TIP3 OH275551 0.952 4.332 3.304 0.0160 0.0596 -0.3476 6326TIP3 H175552 0.859 4.318 3.292 -0.4183 0.1573 2.2978 6326TIP3 H275553 0.961 4.427 3.315 0.6550 0.2121 -1.8609 6327TIP3 OH275554 2.187 7.123 11.876 0.4667 0.5537 0.1311 6327TIP3 H175555 2.111 7.162 11.832 0.4688 -0.9317 -1.2793 6327TIP3 H275556 2.161 7.118 11.968 -1.4759 -0.6024 -0.4260 6328TIP3 OH275557 7.059 0.514 13.070 0.8513 0.2063 -0.1213 6328TIP3 H175558 7.083 0.569 12.995 0.0376 1.7242 0.6857 6328TIP3 H275559 7.030 0.576 13.137 -2.3621 -1.2721 0.0240 6329TIP3 OH275560 0.681 4.548 8.880 -0.2134 0.6515 0.1871 6329TIP3 H175561 0.767 4.529 8.843 0.4948 -0.9867 2.4146 6329TIP3 H275562 0.620 4.497 8.826 0.4466 0.3772 -0.3146 6330TIP3 OH275563 8.964 4.037 8.891 0.5910 0.3714 0.3495 6330TIP3 H175564 8.951 4.114 8.946 -3.3660 0.5123 -0.5019 6330TIP3 H275565 8.888 3.982 8.908 0.1334 -0.4731 -3.5071 6331TIP3 OH275566 11.522 6.292 10.538 0.8858 -0.2256 -0.1782 6331TIP3 H175567 11.593 6.265 10.479 0.3437 -1.3477 -0.3580 6331TIP3 H275568 11.514 6.386 10.525 -1.7887 -0.7466 -5.0095 6332TIP3 OH275569 1.410 9.863 10.306 -0.2111 -0.0559 -0.3025 6332TIP3 H175570 1.466 9.826 10.374 0.5724 0.4681 -0.6488 6332TIP3 H275571 1.347 9.794 10.286 0.8703 -1.0091 -0.5319 6333TIP3 OH275572 2.408 10.797 1.446 0.0364 0.0729 -0.6642 6333TIP3 H175573 2.501 10.818 1.439 0.1492 -0.4344 -0.7874 6333TIP3 H275574 2.387 10.811 1.538 -0.1514 1.6880 -0.9277 6334TIP3 OH275575 9.987 0.242 1.681 -0.3902 -0.5066 0.7843 6334TIP3 H175576 10.064 0.268 1.731 -0.6713 -1.1123 1.5577 6334TIP3 H275577 9.951 0.168 1.730 -1.7929 0.1336 0.7662 6335TIP3 OH275578 5.974 10.326 2.887 -0.7079 0.4113 0.0487 6335TIP3 H175579 6.049 10.276 2.855 -1.3452 -0.3857 -0.2204 6335TIP3 H275580 5.986 10.413 2.848 0.4519 0.5148 0.5875 6336TIP3 OH275581 0.067 6.782 8.365 -0.3325 -0.2340 0.4119 6336TIP3 H175582 0.150 6.786 8.318 -1.0596 0.1258 -0.8923 6336TIP3 H275583 0.033 6.872 8.362 0.1938 0.0977 2.7835 6337TIP3 OH275584 4.829 5.733 10.486 -0.2854 0.0020 -0.2351 6337TIP3 H175585 4.823 5.735 10.390 1.8654 1.2619 -0.3998 6337TIP3 H275586 4.859 5.820 10.510 0.1173 -0.5848 1.5297 6338TIP3 OH275587 8.283 3.085 3.457 0.5472 -0.1046 0.3605 6338TIP3 H175588 8.290 3.151 3.387 1.4379 0.3869 0.8841 6338TIP3 H275589 8.316 3.005 3.417 0.1656 -0.0556 -0.0611 6339TIP3 OH275590 10.707 4.580 8.765 0.0390 -0.4162 -0.0726 6339TIP3 H175591 10.733 4.672 8.763 0.9436 -0.6709 -0.5360 6339TIP3 H275592 10.630 4.576 8.709 -1.0946 0.3579 1.3532 6340TIP3 OH275593 2.086 11.658 9.702 -0.4965 0.0926 -0.3224 6340TIP3 H175594 2.062 11.749 9.688 0.6499 0.2522 -1.3800 6340TIP3 H275595 2.100 11.622 9.615 -0.8119 -1.0795 0.0802 6341TIP3 OH275596 2.245 8.432 9.088 0.5905 -0.2045 0.6490 6341TIP3 H175597 2.249 8.396 8.999 1.1967 0.6138 0.3336 6341TIP3 H275598 2.335 8.424 9.121 0.2568 -1.0133 1.4062 6342TIP3 OH275599 0.660 4.995 11.144 0.0362 0.0770 0.7917 6342TIP3 H175600 0.641 5.084 11.118 -1.5525 -0.8097 -1.3835 6342TIP3 H275601 0.577 4.948 11.135 1.4712 -2.3353 -1.5281 6343TIP3 OH275602 5.411 10.314 13.045 -0.2278 0.3752 -0.0258 6343TIP3 H175603 5.337 10.277 12.997 1.3213 -0.3035 -2.0627 6343TIP3 H275604 5.461 10.237 13.074 0.5779 0.8233 -0.2086 6344TIP3 OH275605 6.429 9.294 10.383 0.0903 -0.6258 -0.4267 6344TIP3 H175606 6.509 9.253 10.351 0.7234 1.5971 -1.8716 6344TIP3 H275607 6.379 9.222 10.422 2.5569 -2.1602 0.1261 6345TIP3 OH275608 7.715 3.270 4.649 -0.0414 -0.1206 -0.4645 6345TIP3 H175609 7.760 3.233 4.725 0.9878 -0.0661 -1.0280 6345TIP3 H275610 7.624 3.280 4.677 0.2298 -0.5348 0.5987 6346TIP3 OH275611 1.406 3.507 9.264 0.1013 -0.0710 0.0456 6346TIP3 H175612 1.366 3.513 9.350 2.0166 -0.0126 0.9644 6346TIP3 H275613 1.414 3.597 9.234 -0.1109 -0.0613 0.0182 6347TIP3 OH275614 4.542 0.845 2.452 -0.6094 -0.1881 -0.2700 6347TIP3 H175615 4.514 0.925 2.496 1.0928 -0.5863 1.7012 6347TIP3 H275616 4.631 0.863 2.423 -0.1351 -1.3795 0.3593 6348TIP3 OH275617 2.085 6.975 12.124 -0.1223 0.5747 0.3835 6348TIP3 H175618 2.171 7.016 12.119 0.1702 -0.1355 -1.2318 6348TIP3 H275619 2.104 6.884 12.150 -0.0329 -0.3468 -2.5232 6349TIP3 OH275620 8.491 6.334 0.292 0.3282 0.7563 0.3223 6349TIP3 H175621 8.507 6.263 0.230 1.2706 1.2941 -0.0633 6349TIP3 H275622 8.430 6.296 0.356 -2.2877 0.7728 -1.9637 6350TIP3 OH275623 4.857 0.236 0.091 0.0586 -0.3482 0.1574 6350TIP3 H175624 4.797 0.310 0.084 0.8233 0.3051 0.3243 6350TIP3 H275625 4.916 0.247 0.016 0.2824 -0.6883 0.2848 6351TIP3 OH275626 8.207 3.219 12.483 -0.2458 -0.1194 -0.5458 6351TIP3 H175627 8.211 3.141 12.539 2.4116 -0.7610 -1.5005 6351TIP3 H275628 8.177 3.289 12.542 0.3743 -1.1970 1.1410 6352TIP3 OH275629 8.939 0.163 10.878 -0.5316 0.0134 0.2363 6352TIP3 H175630 8.948 0.113 10.797 -0.3569 2.2936 -1.2396 6352TIP3 H275631 8.975 0.106 10.946 1.2865 -1.1693 -1.6099 6353TIP3 OH275632 9.930 11.275 1.370 -0.5172 -0.9866 0.1220 6353TIP3 H175633 9.920 11.180 1.374 -1.9321 -1.0530 -2.7806 6353TIP3 H275634 9.923 11.296 1.277 0.0961 1.9543 0.6460 6354TIP3 OH275635 5.317 8.328 12.007 0.0187 0.5628 0.4470 6354TIP3 H175636 5.253 8.398 11.992 0.1114 0.2198 -1.8256 6354TIP3 H275637 5.316 8.315 12.102 -2.2513 1.5204 0.6147 6355TIP3 OH275638 8.311 11.621 10.182 -0.9271 -0.4347 -0.0968 6355TIP3 H175639 8.249 11.653 10.117 -1.8132 0.8547 1.3309 6355TIP3 H275640 8.272 11.540 10.214 -0.2460 -1.3402 -1.4691 6356TIP3 OH275641 0.472 1.869 3.750 0.3076 -0.3533 -0.2728 6356TIP3 H175642 0.453 1.775 3.753 -2.0710 -0.0656 -2.4484 6356TIP3 H275643 0.389 1.909 3.724 1.5445 2.2387 -0.5386 6357TIP3 OH275644 1.011 1.940 11.115 0.1655 -0.2193 -0.1657 6357TIP3 H175645 0.969 1.963 11.198 0.4990 -0.6051 0.1180 6357TIP3 H275646 0.951 1.877 11.074 0.1882 -0.3286 -0.0320 6358TIP3 OH275647 2.075 4.900 12.587 0.4653 0.0055 0.0900 6358TIP3 H175648 2.033 4.981 12.615 0.0037 -0.0613 -0.3996 6358TIP3 H275649 2.169 4.919 12.592 0.3771 0.2838 0.8081 6359TIP3 OH275650 10.251 8.758 11.225 0.1128 -0.2549 0.4391 6359TIP3 H175651 10.237 8.807 11.144 0.2834 -2.3355 -0.9269 6359TIP3 H275652 10.339 8.782 11.253 -0.4088 1.4248 0.7374 6360TIP3 OH275653 3.355 1.512 3.951 -0.1672 -0.3611 0.0796 6360TIP3 H175654 3.420 1.574 3.918 -1.3595 0.5603 -0.6483 6360TIP3 H275655 3.284 1.515 3.886 -0.3633 -2.3519 0.1291 6361TIP3 OH275656 1.294 9.075 1.166 -0.2634 0.3759 0.2178 6361TIP3 H175657 1.313 9.166 1.187 0.9050 0.1961 0.0009 6361TIP3 H275658 1.268 9.036 1.249 -0.3564 0.8088 0.3954 6362TIP3 OH275659 1.724 2.057 0.274 -0.1746 -0.3759 -0.2274 6362TIP3 H175660 1.696 2.030 0.187 0.4667 -0.3042 -0.4543 6362TIP3 H275661 1.814 2.026 0.282 -0.4650 -1.0597 0.6974 6363TIP3 OH275662 11.561 10.145 3.308 0.0874 0.1758 -0.2290 6363TIP3 H175663 11.480 10.153 3.358 0.1044 -2.1294 0.2655 6363TIP3 H275664 11.629 10.181 3.365 -0.6206 3.1879 -1.0796 6364TIP3 OH275665 2.535 2.812 1.717 -0.3048 0.2820 0.1691 6364TIP3 H175666 2.583 2.829 1.798 -0.1051 -3.5371 1.0842 6364TIP3 H275667 2.602 2.809 1.650 -0.1924 1.3621 0.2144 6365TIP3 OH275668 7.368 0.531 12.625 0.0686 -0.0199 0.0380 6365TIP3 H175669 7.327 0.544 12.710 0.8981 0.8840 0.3186 6365TIP3 H275670 7.397 0.439 12.625 -1.1978 -0.4390 0.1417 6366TIP3 OH275671 3.708 9.599 10.625 -0.6036 0.0281 0.3855 6366TIP3 H175672 3.757 9.522 10.595 -0.6020 0.2364 -0.1432 6366TIP3 H275673 3.678 9.574 10.713 4.1231 1.4760 2.7436 6367TIP3 OH275674 4.788 7.336 0.525 0.1137 -0.3163 0.4783 6367TIP3 H175675 4.800 7.252 0.570 -0.1444 -3.2861 -4.2837 6367TIP3 H275676 4.699 7.331 0.489 0.3156 1.7863 -0.4459 6368TIP3 OH275677 2.178 6.844 10.793 -0.6316 0.3253 -0.0133 6368TIP3 H175678 2.192 6.896 10.872 -0.5396 0.1650 0.0750 6368TIP3 H275679 2.251 6.783 10.790 -1.6945 -1.0445 0.8806 6369TIP3 OH275680 5.015 5.519 0.650 0.4936 -0.1899 0.1972 6369TIP3 H175681 5.085 5.532 0.586 -0.5158 -0.3543 -0.9764 6369TIP3 H275682 4.957 5.594 0.637 -0.0439 -0.5544 0.4760 6370TIP3 OH275683 7.778 6.182 8.503 0.2737 0.6288 0.2080 6370TIP3 H175684 7.805 6.224 8.422 0.0412 1.4914 0.5730 6370TIP3 H275685 7.856 6.136 8.533 0.3924 0.3869 -0.4426 6371TIP3 OH275686 0.599 7.229 2.598 0.0823 -0.0002 -0.5180 6371TIP3 H175687 0.531 7.215 2.533 0.3245 1.3907 -1.1094 6371TIP3 H275688 0.594 7.152 2.655 -0.3546 -1.0978 -1.9667 6372TIP3 OH275689 3.910 3.824 0.710 -0.0063 0.1457 -0.0930 6372TIP3 H175690 3.843 3.794 0.772 0.8386 0.1579 0.8578 6372TIP3 H275691 3.993 3.808 0.755 0.7955 -2.0594 -2.1785 6373TIP3 OH275692 1.665 9.732 8.412 -0.0892 0.0851 0.4008 6373TIP3 H175693 1.709 9.817 8.413 1.9614 -0.8774 2.7131 6373TIP3 H275694 1.611 9.731 8.491 0.7310 -1.1092 0.9801 6374TIP3 OH275695 11.769 11.078 3.636 -0.1060 -0.5919 -0.4347 6374TIP3 H175696 11.836 11.145 3.651 -1.8169 1.2369 -0.5182 6374TIP3 H275697 11.788 11.045 3.548 -0.2354 1.0611 -1.1190 6375TIP3 OH275698 6.032 5.034 -0.022 -0.3172 0.2617 0.0656 6375TIP3 H175699 5.981 5.100 0.024 -1.0104 0.0378 -0.3607 6375TIP3 H275700 6.002 4.951 0.015 0.2235 0.1567 0.2808 6376TIP3 OH275701 1.735 1.088 1.981 0.4070 0.0494 -0.6347 6376TIP3 H175702 1.771 1.033 1.911 -0.1824 0.9581 -1.6756 6376TIP3 H275703 1.652 1.046 2.004 0.5350 -0.1734 -0.5729 6377TIP3 OH275704 0.952 9.889 8.757 0.1005 -0.4873 0.2776 6377TIP3 H175705 0.976 9.964 8.701 -1.1209 -0.8001 -0.7163 6377TIP3 H275706 1.035 9.855 8.789 0.8064 0.0109 -0.9682 6378TIP3 OH275707 7.534 6.561 2.202 0.0685 -0.0391 0.1659 6378TIP3 H175708 7.556 6.468 2.211 -1.5845 -0.3098 2.0638 6378TIP3 H275709 7.451 6.571 2.248 0.0344 2.3372 -0.2678 6379TIP3 OH275710 10.358 7.595 9.395 -0.8303 0.1908 -0.4883 6379TIP3 H175711 10.292 7.552 9.449 -0.4121 1.0328 0.7408 6379TIP3 H275712 10.309 7.656 9.340 -1.0639 1.1997 0.7947 6380TIP3 OH275713 0.567 8.712 0.414 -0.1836 0.2075 0.4605 6380TIP3 H175714 0.636 8.779 0.413 0.3691 -0.3484 -0.2684 6380TIP3 H275715 0.512 8.734 0.339 -0.1837 0.0291 0.4088 6381TIP3 OH275716 8.016 5.978 3.653 0.1399 -0.3772 0.3831 6381TIP3 H175717 8.009 6.071 3.676 0.8167 0.1829 -1.4962 6381TIP3 H275718 7.964 5.933 3.720 0.5339 1.2493 1.8727 6382TIP3 OH275719 9.878 2.858 8.716 0.0097 0.3322 0.2411 6382TIP3 H175720 9.907 2.917 8.786 -0.1161 0.2777 0.3398 6382TIP3 H275721 9.814 2.909 8.667 -0.2565 0.2029 0.4550 6383TIP3 OH275722 7.786 8.672 0.207 0.5755 0.3565 0.0572 6383TIP3 H175723 7.756 8.756 0.171 1.9979 0.2431 -1.5134 6383TIP3 H275724 7.881 8.674 0.198 0.6711 -1.2764 0.3542 6384TIP3 OH275725 0.975 7.954 1.622 0.1423 0.6025 -0.0967 6384TIP3 H175726 1.039 8.019 1.593 1.8969 -0.1256 1.8383 6384TIP3 H275727 0.970 7.966 1.717 -2.7682 0.7055 -0.1688 6385TIP3 OH275728 5.419 10.507 11.077 -0.1298 -0.7190 0.0334 6385TIP3 H175729 5.484 10.520 11.008 0.0827 -0.6584 0.2433 6385TIP3 H275730 5.464 10.454 11.143 -0.9380 -2.4575 -0.7438 6386TIP3 OH275731 5.190 2.706 10.429 0.0211 -0.4504 0.0472 6386TIP3 H175732 5.128 2.634 10.424 1.9013 -2.0690 -2.1726 6386TIP3 H275733 5.151 2.776 10.377 -0.3891 -1.0818 -0.5066 6387TIP3 OH275734 10.062 3.686 3.031 0.3751 -0.0241 0.4404 6387TIP3 H175735 9.973 3.701 3.063 0.3888 0.3284 0.3176 6387TIP3 H275736 10.117 3.690 3.109 0.1073 -1.8607 0.7560 6388TIP3 OH275737 11.494 3.627 9.384 -0.1938 -0.6026 0.8688 6388TIP3 H175738 11.442 3.618 9.464 -0.8405 -2.1490 0.3073 6388TIP3 H275739 11.550 3.704 9.401 -2.7528 1.2853 1.3948 6389TIP3 OH275740 10.448 1.833 1.831 0.7261 0.4132 0.5625 6389TIP3 H175741 10.460 1.777 1.755 0.9487 -0.1899 1.0278 6389TIP3 H275742 10.533 1.876 1.843 0.3854 1.2863 -0.1283 6390TIP3 OH275743 10.583 10.073 12.812 -0.2262 0.2193 -0.6462 6390TIP3 H175744 10.624 10.004 12.864 -0.7342 -0.6405 -1.3747 6390TIP3 H275745 10.656 10.115 12.766 0.2306 0.9589 0.6651 6391TIP3 OH275746 1.713 5.468 2.730 -0.3058 0.3291 -0.5366 6391TIP3 H175747 1.775 5.509 2.670 1.1862 -0.1670 0.5973 6391TIP3 H275748 1.697 5.534 2.797 -0.6027 0.2553 -0.5313 6392TIP3 OH275749 6.282 1.242 12.998 -0.5053 -0.2583 -0.0512 6392TIP3 H175750 6.298 1.216 13.088 -0.1962 3.1768 1.0287 6392TIP3 H275751 6.188 1.228 12.985 -1.0521 1.4100 1.6903 6393TIP3 OH275752 8.451 9.192 10.531 -0.3322 -0.5289 -0.4708 6393TIP3 H175753 8.483 9.239 10.454 -0.8195 -1.7545 -1.4482 6393TIP3 H275754 8.356 9.207 10.531 -0.1711 0.7689 0.8205 6394TIP3 OH275755 7.394 6.000 13.095 -0.4381 -0.0940 -0.2868 6394TIP3 H175756 7.419 6.082 13.054 0.5951 0.4913 1.4035 6394TIP3 H275757 7.298 6.002 13.096 -0.4323 1.4417 0.3513 6395TIP3 OH275758 0.559 4.211 9.182 -0.1930 -0.5052 -0.5221 6395TIP3 H175759 0.511 4.131 9.204 -0.0500 -0.6850 -0.8657 6395TIP3 H275760 0.492 4.269 9.145 -0.3996 -0.2697 0.1894 6396TIP3 OH275761 4.685 5.047 11.177 -0.4141 0.2329 -0.3801 6396TIP3 H175762 4.603 5.001 11.196 -0.6243 0.8354 0.2175 6396TIP3 H275763 4.722 5.000 11.102 -1.1033 -0.2956 -0.4011 6397TIP3 OH275764 4.683 1.776 1.186 0.0486 0.5517 0.1513 6397TIP3 H175765 4.666 1.683 1.200 -0.2334 0.4972 -0.5012 6397TIP3 H275766 4.603 1.820 1.213 0.1589 0.6013 0.3996 6398TIP3 OH275767 4.351 2.100 12.364 -0.0587 0.0412 -0.0036 6398TIP3 H175768 4.257 2.118 12.352 0.1106 1.5074 0.6100 6398TIP3 H275769 4.381 2.071 12.278 -1.0576 -0.3643 -0.2251 6399TIP3 OH275770 0.212 3.026 3.455 0.2468 -0.5229 0.4690 6399TIP3 H175771 0.187 3.095 3.517 -0.3858 -1.6130 1.4635 6399TIP3 H275772 0.295 3.056 3.419 -0.2541 1.0025 0.4858 6400TIP3 OH275773 6.126 8.063 11.256 -0.0489 0.3829 0.2973 6400TIP3 H175774 6.032 8.082 11.255 -0.3956 -1.0646 -1.6092 6400TIP3 H275775 6.162 8.123 11.320 -1.7838 3.5496 -1.4292 6401TIP3 OH275776 4.524 9.316 10.664 0.1906 0.7213 0.3269 6401TIP3 H175777 4.537 9.394 10.610 1.4981 1.0254 1.0617 6401TIP3 H275778 4.576 9.332 10.743 -1.5806 0.2211 1.6494 6402TIP3 OH275779 4.459 5.233 10.611 0.2910 0.0924 -0.4685 6402TIP3 H175780 4.542 5.186 10.610 0.4092 0.3080 -1.0236 6402TIP3 H275781 4.481 5.323 10.631 0.3264 0.3783 -1.6916 6403TIP3 OH275782 10.266 10.965 2.728 -0.1421 0.0240 -0.1473 6403TIP3 H175783 10.220 10.959 2.644 0.2966 -0.2064 -0.3720 6403TIP3 H275784 10.293 11.057 2.734 -2.2069 0.6238 0.8310 6404TIP3 OH275785 8.649 11.122 12.495 0.1646 -0.1076 -0.2835 6404TIP3 H175786 8.654 11.130 12.400 0.6483 -0.8293 -0.3302 6404TIP3 H275787 8.565 11.079 12.512 -0.5226 1.2076 -0.2934 6405TIP3 OH275788 6.537 2.637 12.681 -0.1194 0.4240 0.5029 6405TIP3 H175789 6.564 2.705 12.742 1.2615 -0.8188 1.3702 6405TIP3 H275790 6.617 2.616 12.632 -0.9011 0.5061 -0.8450 6406TIP3 OH275791 2.510 6.778 1.366 0.0237 -0.0531 -0.2851 6406TIP3 H175792 2.444 6.804 1.430 -1.0264 -0.4744 -1.1776 6406TIP3 H275793 2.587 6.757 1.419 -0.4714 0.6737 0.7510 6407TIP3 OH275794 0.644 7.168 11.179 0.8368 0.2520 -0.2278 6407TIP3 H175795 0.608 7.100 11.236 -0.2439 0.3221 -0.8079 6407TIP3 H275796 0.568 7.213 11.143 1.4191 -0.3887 -2.4456 6408TIP3 OH275797 7.342 10.451 11.781 -0.2156 -0.5527 -0.0243 6408TIP3 H175798 7.298 10.506 11.846 -0.4809 0.2855 -0.8678 6408TIP3 H275799 7.406 10.400 11.830 0.4249 0.9308 0.7384 6409TIP3 OH275800 1.278 0.688 1.646 0.2388 0.2567 -0.2526 6409TIP3 H175801 1.210 0.709 1.710 0.2899 0.2549 -0.1970 6409TIP3 H275802 1.316 0.773 1.624 1.6648 0.0845 1.3325 6410TIP3 OH275803 9.075 0.639 9.712 0.8656 -0.3511 0.3358 6410TIP3 H175804 8.989 0.679 9.699 1.9996 2.2174 0.1246 6410TIP3 H275805 9.061 0.574 9.781 -1.3834 -0.6707 -0.3199 6411TIP3 OH275806 6.493 0.385 1.976 -0.3269 0.5286 0.4575 6411TIP3 H175807 6.589 0.379 1.972 -0.4457 -0.9658 -1.1838 6411TIP3 H275808 6.474 0.475 1.950 0.5438 -0.0758 -2.6800 6412TIP3 OH275809 5.899 8.896 11.188 0.2995 -0.2974 0.0480 6412TIP3 H175810 5.902 8.966 11.253 0.8057 1.3047 -1.5872 6412TIP3 H275811 5.963 8.832 11.218 1.0988 0.7876 0.7411 6413TIP3 OH275812 9.844 4.213 9.805 0.6792 -0.3644 -0.3388 6413TIP3 H175813 9.894 4.147 9.853 -1.2863 -2.1807 -0.6501 6413TIP3 H275814 9.879 4.207 9.716 -0.8216 -2.5592 -0.8713 6414TIP3 OH275815 7.437 0.736 0.596 -0.3540 -0.3906 -0.1730 6414TIP3 H175816 7.437 0.783 0.680 1.2395 -1.5421 0.5174 6414TIP3 H275817 7.346 0.742 0.565 -0.6789 1.1797 0.9784 6415TIP3 OH275818 6.529 9.520 3.872 0.5893 -0.5393 -0.1548 6415TIP3 H175819 6.471 9.445 3.883 -0.4305 0.3100 0.3656 6415TIP3 H275820 6.520 9.570 3.953 1.4322 0.0316 -0.3957 6416TIP3 OH275821 8.359 7.212 8.978 -0.1979 -0.2676 0.1979 6416TIP3 H175822 8.440 7.193 9.025 1.2957 -0.0348 -2.1228 6416TIP3 H275823 8.308 7.131 8.984 0.9130 -0.9810 0.3471 6417TIP3 OH275824 8.657 8.999 1.137 -0.5999 -0.2599 -0.0707 6417TIP3 H175825 8.671 9.054 1.214 -1.5096 -1.1105 0.7325 6417TIP3 H275826 8.729 9.021 1.078 0.5643 -0.1440 1.3443 6418TIP3 OH275827 8.462 4.230 1.759 0.3340 0.1014 0.1239 6418TIP3 H175828 8.380 4.253 1.714 -0.1393 -0.6783 0.5715 6418TIP3 H275829 8.439 4.156 1.815 1.1700 0.3800 0.8523 6419TIP3 OH275830 4.527 10.256 12.939 -0.7401 0.0982 -0.3017 6419TIP3 H175831 4.444 10.210 12.949 -0.3872 -0.6139 -0.5154 6419TIP3 H275832 4.504 10.342 12.905 -1.4362 0.1561 0.3004 6420TIP3 OH275833 2.962 10.018 3.844 0.1981 0.2458 0.5346 6420TIP3 H175834 2.895 9.969 3.796 0.9303 -1.7132 1.3800 6420TIP3 H275835 2.941 10.110 3.829 -0.9282 -0.2935 -1.6356 6421TIP3 OH275836 3.638 1.261 12.027 0.2413 0.5838 0.5527 6421TIP3 H175837 3.559 1.277 12.079 -0.3801 -0.7706 0.0988 6421TIP3 H275838 3.678 1.183 12.068 0.1910 0.0052 -0.4648 6422TIP3 OH275839 8.871 1.202 1.122 -1.0148 -0.5169 -0.5283 6422TIP3 H175840 8.910 1.161 1.045 2.0406 0.6363 0.2560 6422TIP3 H275841 8.927 1.278 1.139 -2.8370 0.4534 1.6363 6423TIP3 OH275842 9.112 2.473 11.705 -0.1386 -0.1296 -0.8402 6423TIP3 H175843 9.020 2.465 11.730 -0.2288 2.8204 0.1447 6423TIP3 H275844 9.138 2.383 11.684 -2.1770 -1.7857 2.6372 6424TIP3 OH275845 6.292 1.417 1.211 -0.6009 -0.8044 -0.1512 6424TIP3 H175846 6.307 1.506 1.181 2.2356 -1.2382 -0.2506 6424TIP3 H275847 6.245 1.375 1.139 -0.6838 0.2097 -0.7077 6425TIP3 OH275848 7.110 5.274 4.356 -0.2320 0.6194 -0.1208 6425TIP3 H175849 7.039 5.329 4.389 -0.7906 -1.0925 1.7125 6425TIP3 H275850 7.187 5.299 4.408 -0.1899 0.4997 -0.1250 6426TIP3 OH275851 6.470 11.506 9.721 -0.1290 0.2332 -0.1282 6426TIP3 H175852 6.523 11.574 9.762 -0.2389 0.1304 0.1881 6426TIP3 H275853 6.529 11.464 9.659 -0.1796 0.8974 -0.6450 6427TIP3 OH275854 8.370 1.291 10.824 -0.6061 0.2825 0.0751 6427TIP3 H175855 8.395 1.224 10.888 -2.1537 0.2669 0.7097 6427TIP3 H275856 8.301 1.251 10.772 -1.5296 1.3479 0.4351 6428TIP3 OH275857 9.607 8.349 1.525 -0.1099 0.0285 -0.2711 6428TIP3 H175858 9.668 8.276 1.523 0.3860 0.3512 1.5552 6428TIP3 H275859 9.646 8.415 1.467 -0.1697 -0.8244 -1.3119 6429TIP3 OH275860 3.187 10.696 11.591 0.1034 0.0936 0.2095 6429TIP3 H175861 3.172 10.701 11.496 -0.0696 -0.9103 0.1741 6429TIP3 H275862 3.135 10.767 11.627 1.5690 1.6452 -0.5859 6430TIP3 OH275863 0.113 1.071 10.003 -0.2686 0.5104 -0.8619 6430TIP3 H175864 0.134 0.985 9.966 1.2641 -0.3036 1.6863 6430TIP3 H275865 0.018 1.078 9.992 -0.4383 -1.5166 -1.1544 6431TIP3 OH275866 4.518 3.930 0.248 0.4432 -0.6538 -0.3528 6431TIP3 H175867 4.532 4.004 0.308 -0.0961 -1.8741 1.3882 6431TIP3 H275868 4.451 3.961 0.187 -0.1753 0.1311 0.6862 6432TIP3 OH275869 9.820 2.193 11.311 -0.2990 -0.0432 0.3295 6432TIP3 H175870 9.853 2.202 11.221 -1.7062 0.9309 -0.1218 6432TIP3 H275871 9.773 2.109 11.310 -0.4417 0.0383 0.1207 6433TIP3 OH275872 2.099 4.307 0.393 -0.6549 0.3593 -0.1263 6433TIP3 H175873 2.194 4.317 0.382 -0.4893 1.1446 1.6323 6433TIP3 H275874 2.069 4.266 0.312 1.0970 0.6738 -0.9698 6434TIP3 OH275875 3.135 1.950 2.041 -0.9278 0.0551 0.2924 6434TIP3 H175876 3.211 1.977 2.093 -0.0441 -0.6526 -0.6061 6434TIP3 H275877 3.081 1.901 2.103 -0.2920 -0.0780 0.7543 6435TIP3 OH275878 5.535 7.960 1.071 0.6614 -0.2739 0.0561 6435TIP3 H175879 5.549 7.865 1.072 0.0089 -0.4208 -1.7583 6435TIP3 H275880 5.617 7.997 1.103 1.4420 -1.4095 -0.5777 6436TIP3 OH275881 4.057 4.169 11.251 0.7479 -0.4439 0.7478 6436TIP3 H175882 4.004 4.116 11.310 -1.5435 -2.0015 -2.4408 6436TIP3 H275883 4.147 4.141 11.267 0.0261 -2.0394 2.2700 6437TIP3 OH275884 0.390 11.439 12.969 0.1563 -0.2504 0.6655 6437TIP3 H175885 0.318 11.456 12.909 -0.4157 -0.5801 1.2417 6437TIP3 H275886 0.467 11.429 12.913 0.4853 3.5486 0.2064 6438TIP3 OH275887 0.039 3.259 1.275 -0.1975 0.0815 -0.1023 6438TIP3 H175888 0.003 3.295 1.194 3.4795 4.1184 -0.3331 6438TIP3 H275889 0.118 3.212 1.247 0.3037 0.2245 0.9990 6439TIP3 OH275890 4.232 11.582 2.407 -0.0471 0.0439 -0.0402 6439TIP3 H175891 4.149 11.555 2.448 -0.3384 -1.9775 -1.8024 6439TIP3 H275892 4.294 11.514 2.434 0.8481 1.0672 0.5378 6440TIP3 OH275893 1.946 5.691 4.803 0.2798 -0.6730 0.0155 6440TIP3 H175894 1.973 5.654 4.718 0.4975 1.2644 -0.8123 6440TIP3 H275895 2.019 5.748 4.828 -1.3402 1.6776 -0.3778 6441TIP3 OH275896 6.210 4.297 2.566 -0.8333 -0.2897 0.3603 6441TIP3 H175897 6.228 4.386 2.597 -0.8850 -0.2028 0.1399 6441TIP3 H275898 6.295 4.266 2.534 -0.8988 -0.1746 0.0709 6442TIP3 OH275899 7.468 2.960 8.336 0.1320 0.3576 -0.1976 6442TIP3 H175900 7.451 3.046 8.298 -1.9450 0.3584 0.5832 6442TIP3 H275901 7.390 2.942 8.389 0.9083 -1.6289 0.3469 6443TIP3 OH275902 10.093 10.408 8.764 -0.5722 -0.0581 0.3486 6443TIP3 H175903 10.128 10.328 8.727 -1.4873 -0.2784 -0.0778 6443TIP3 H275904 10.043 10.380 8.840 -2.9994 -0.2498 -1.1962 6444TIP3 OH275905 6.470 0.118 1.927 -0.0314 0.1751 0.3876 6444TIP3 H175906 6.457 0.212 1.917 2.0479 0.4951 0.4106 6444TIP3 H275907 6.496 0.088 1.840 -0.6765 -0.3888 0.3821 6445TIP3 OH275908 10.968 0.743 9.706 -0.7082 0.5932 -0.4636 6445TIP3 H175909 11.014 0.772 9.785 1.0692 1.2446 -1.6732 6445TIP3 H275910 10.875 0.754 9.727 -0.2701 1.2216 1.3453 6446TIP3 OH275911 2.136 5.233 9.327 0.3139 -0.0997 0.5064 6446TIP3 H175912 2.148 5.309 9.384 -0.5590 1.1572 -0.8965 6446TIP3 H275913 2.205 5.172 9.353 1.6337 1.5529 1.0439 6447TIP3 OH275914 4.870 3.715 3.817 0.7137 -0.0907 -0.8274 6447TIP3 H175915 4.874 3.771 3.895 -0.7047 0.1434 -0.8938 6447TIP3 H275916 4.882 3.775 3.744 0.5408 -0.0827 -0.8486 6448TIP3 OH275917 8.440 9.324 8.955 -0.2360 -0.1379 -0.3927 6448TIP3 H175918 8.509 9.262 8.932 -0.8412 -1.0031 0.0489 6448TIP3 H275919 8.464 9.356 9.042 0.7063 1.1889 -1.1059 6449TIP3 OH275920 1.034 0.759 11.919 -0.3765 -0.1232 0.1444 6449TIP3 H175921 1.125 0.785 11.933 -0.7803 0.4393 2.0205 6449TIP3 H275922 1.035 0.715 11.834 1.4632 0.6770 -0.3174 6450TIP3 OH275923 10.059 0.357 12.965 0.0255 -0.0857 0.6308 6450TIP3 H175924 10.146 0.397 12.958 -0.4086 0.7051 -0.7265 6450TIP3 H275925 10.077 0.265 12.984 1.0786 0.4944 2.7195 6451TIP3 OH275926 1.183 3.071 9.250 0.1089 0.9682 0.1507 6451TIP3 H175927 1.207 3.032 9.334 1.0609 0.0742 -0.5160 6451TIP3 H275928 1.094 3.038 9.233 0.9568 -1.1582 -0.4890 6452TIP3 OH275929 11.231 2.080 2.147 -0.1601 -0.1869 0.2538 6452TIP3 H175930 11.247 2.090 2.053 1.2062 -0.1841 0.4586 6452TIP3 H275931 11.194 1.992 2.156 -2.9309 0.8131 -0.5458 6453TIP3 OH275932 9.220 2.212 11.652 0.0810 -0.1023 0.0490 6453TIP3 H175933 9.172 2.129 11.658 1.6098 -0.9544 1.1765 6453TIP3 H275934 9.301 2.190 11.607 1.2504 0.3834 1.7994 6454TIP3 OH275935 6.863 11.455 2.531 0.1401 0.1772 -0.3790 6454TIP3 H175936 6.877 11.547 2.508 1.1166 0.1397 0.0108 6454TIP3 H275937 6.892 11.407 2.454 1.3085 0.1415 0.0584 6455TIP3 OH275938 5.873 5.801 4.280 -0.8070 -0.3300 -0.3610 6455TIP3 H175939 5.795 5.827 4.330 -0.8201 -0.9080 -0.0711 6455TIP3 H275940 5.869 5.853 4.200 -0.0331 1.6663 0.8346 6456TIP3 OH275941 6.058 9.478 2.085 0.3637 -0.2637 -0.4200 6456TIP3 H175942 6.048 9.392 2.127 1.4219 -0.7218 -1.0629 6456TIP3 H275943 5.998 9.535 2.133 -0.8074 -1.4878 -0.3611 6457TIP3 OH275944 11.447 8.406 2.896 -0.3207 0.6501 -0.3517 6457TIP3 H175945 11.466 8.468 2.966 -0.7119 1.2146 -0.7416 6457TIP3 H275946 11.352 8.397 2.897 -0.6659 2.9003 -2.6620 6458TIP3 OH275947 11.547 11.424 3.455 -0.0950 0.4109 -0.4817 6458TIP3 H175948 11.535 11.474 3.536 1.6679 0.1606 -0.0337 6458TIP3 H275949 11.470 11.446 3.402 -0.2846 2.1412 0.4378 6459TIP3 OH275950 7.559 2.455 4.459 0.3453 -0.1537 0.4849 6459TIP3 H175951 7.468 2.486 4.451 0.9569 1.6098 0.0032 6459TIP3 H275952 7.603 2.524 4.509 1.3286 -1.2115 1.1121 6460TIP3 OH275953 5.934 2.483 10.048 0.3002 -0.3361 0.9236 6460TIP3 H175954 5.848 2.446 10.064 0.2984 -1.3739 -1.1690 6460TIP3 H275955 5.937 2.498 9.954 2.0185 0.7191 1.0911 6461TIP3 OH275956 6.354 5.977 3.555 -0.0793 0.4213 -0.4390 6461TIP3 H175957 6.388 6.051 3.505 0.1213 -0.0159 -0.9669 6461TIP3 H275958 6.418 5.907 3.541 -2.5304 -1.4382 -3.9856 6462TIP3 OH275959 3.510 10.895 10.882 -0.5545 0.0566 0.0505 6462TIP3 H175960 3.594 10.860 10.851 -0.1650 -0.1730 1.2814 6462TIP3 H275961 3.520 10.990 10.875 -0.1481 0.0332 0.2557 6463TIP3 OH275962 0.567 7.880 2.776 0.0306 0.1022 0.2972 6463TIP3 H175963 0.483 7.891 2.732 0.7053 -0.2700 -1.1403 6463TIP3 H275964 0.597 7.793 2.752 0.2754 -0.2713 1.8222 6464TIP3 OH275965 8.744 5.403 2.051 -0.0342 -0.2822 0.0647 6464TIP3 H175966 8.667 5.449 2.019 -0.0213 -1.5095 -1.8785 6464TIP3 H275967 8.730 5.312 2.025 1.0300 -0.9646 1.7138 6465TIP3 OH275968 6.112 6.822 3.560 0.1882 -0.1315 -0.3512 6465TIP3 H175969 6.153 6.849 3.478 -0.9419 -0.0691 -0.9240 6465TIP3 H275970 6.182 6.827 3.625 1.4366 -1.3057 -1.5119 6466TIP3 OH275971 1.302 11.081 0.251 0.2541 0.1027 -0.3238 6466TIP3 H175972 1.310 10.987 0.233 -1.1126 -1.0661 4.0143 6466TIP3 H275973 1.392 11.111 0.263 0.6128 -1.2230 0.4909 6467TIP3 OH275974 11.199 7.904 1.435 -0.3324 0.1465 0.6373 6467TIP3 H175975 11.277 7.868 1.477 -0.1394 0.5345 0.6227 6467TIP3 H275976 11.222 7.910 1.342 0.5018 2.3911 0.9135 6468TIP3 OH275977 0.829 11.610 0.114 0.2022 -0.2525 -0.5228 6468TIP3 H175978 0.807 11.689 0.066 -0.3849 -1.4971 -2.4101 6468TIP3 H275979 0.762 11.547 0.089 -1.8077 -0.3201 3.9965 6469TIP3 OH275980 3.291 8.268 3.075 0.2807 0.5493 -0.1368 6469TIP3 H175981 3.356 8.317 3.127 -1.6542 1.5076 1.5074 6469TIP3 H275982 3.343 8.203 3.028 2.7538 2.9364 -0.9783 6470TIP3 OH275983 1.973 0.594 3.310 -0.0053 0.4101 -0.4614 6470TIP3 H175984 2.058 0.616 3.272 1.2301 -1.5557 1.0107 6470TIP3 H275985 1.966 0.650 3.387 0.7074 -0.5721 0.3222 6471TIP3 OH275986 9.420 9.112 0.105 -0.4955 -0.2145 0.5407 6471TIP3 H175987 9.475 9.078 0.175 -0.2411 0.6583 0.7861 6471TIP3 H275988 9.429 9.208 0.113 1.1666 -0.0902 -1.9567 6472TIP3 OH275989 4.216 5.079 2.665 0.2283 -0.4961 -0.3696 6472TIP3 H175990 4.193 5.071 2.572 -1.2697 1.8161 -0.2602 6472TIP3 H275991 4.311 5.094 2.664 0.1516 0.0414 -1.5761 6473TIP3 OH275992 6.919 2.370 10.518 0.4698 0.3349 0.0823 6473TIP3 H175993 7.001 2.329 10.491 0.5982 0.4712 0.2535 6473TIP3 H275994 6.873 2.303 10.568 1.6671 1.0337 2.2693 6474TIP3 OH275995 1.550 9.132 12.058 -0.0331 0.2528 0.3175 6474TIP3 H175996 1.493 9.204 12.084 1.3509 1.5366 -0.0646 6474TIP3 H275997 1.639 9.168 12.065 0.5993 -0.5660 -2.3537 6475TIP3 OH275998 10.454 3.258 8.655 -0.6335 0.0988 -0.8916 6475TIP3 H175999 10.455 3.169 8.622 -2.3506 -1.2066 2.1239 6475TIP3 H276000 10.394 3.305 8.597 -0.1594 -0.8251 -2.1600 6476TIP3 OH276001 9.395 2.420 3.019 0.4946 0.4282 -0.8105 6476TIP3 H176002 9.408 2.480 3.093 1.3135 -0.7679 0.0411 6476TIP3 H276003 9.300 2.417 3.007 0.4553 2.7005 -1.5791 6477TIP3 OH276004 8.427 2.670 1.218 -0.0628 0.4522 -0.3867 6477TIP3 H176005 8.397 2.622 1.295 -2.3204 1.3669 -0.6230 6477TIP3 H276006 8.416 2.608 1.146 -0.4550 0.4539 -0.3292 6478TIP3 OH276007 8.148 5.237 9.599 -0.2444 0.5532 0.2267 6478TIP3 H176008 8.154 5.317 9.651 0.7399 -0.3440 1.5657 6478TIP3 H276009 8.157 5.166 9.663 0.9357 -0.6096 -1.1564 6479TIP3 OH276010 6.105 4.608 3.919 -0.1993 -0.1145 -0.0619 6479TIP3 H176011 6.168 4.538 3.904 0.4013 0.6204 -1.0907 6479TIP3 H276012 6.024 4.577 3.879 0.3778 0.2436 -1.5554 6480TIP3 OH276013 7.594 7.266 12.273 0.0100 0.1258 0.3102 6480TIP3 H176014 7.525 7.276 12.208 -0.2212 1.1858 0.6953 6480TIP3 H276015 7.674 7.294 12.227 0.2199 -1.1937 -0.1643 6481TIP3 OH276016 4.567 6.657 2.761 0.2549 -0.5405 0.5700 6481TIP3 H176017 4.517 6.716 2.705 0.7691 -0.8885 -0.2766 6481TIP3 H276018 4.650 6.702 2.775 0.8596 -1.2624 -0.5213 6482TIP3 OH276019 9.701 5.663 2.858 0.0870 -0.1899 -0.9506 6482TIP3 H176020 9.701 5.569 2.839 -1.3311 -0.3190 -0.4261 6482TIP3 H276021 9.611 5.682 2.886 0.3219 1.3500 -1.1543 6483TIP3 OH276022 5.445 10.119 1.766 -0.7351 0.0639 -0.2639 6483TIP3 H176023 5.470 10.174 1.840 -0.0011 0.4521 -0.7844 6483TIP3 H276024 5.418 10.036 1.806 0.0625 0.1134 0.4195 6484TIP3 OH276025 5.611 7.263 11.063 0.3694 -0.4360 0.1514 6484TIP3 H176026 5.688 7.226 11.105 0.3786 -0.5774 0.0126 6484TIP3 H276027 5.569 7.189 11.020 -0.3953 -0.5396 1.0592 6485TIP3 OH276028 5.337 7.310 2.475 -0.7094 0.0979 -0.0986 6485TIP3 H176029 5.306 7.353 2.396 -0.3597 1.2717 0.3877 6485TIP3 H276030 5.413 7.361 2.503 0.5074 -1.5757 -0.1920 6486TIP3 OH276031 1.080 2.660 9.974 -0.3641 -0.0813 -0.1176 6486TIP3 H176032 1.003 2.653 10.031 -0.6077 0.6038 -0.3592 6486TIP3 H276033 1.047 2.642 9.886 0.3624 -3.1653 0.1261 6487TIP3 OH276034 1.686 0.102 9.874 -0.2404 -0.2360 0.2789 6487TIP3 H176035 1.721 0.017 9.846 0.1585 -0.4055 1.2536 6487TIP3 H276036 1.763 0.153 9.899 -0.5992 -0.2195 1.3920 6488TIP3 OH276037 0.234 11.005 8.437 -0.4510 -0.0407 -0.1996 6488TIP3 H176038 0.146 10.970 8.441 -0.0260 -1.4242 -1.7239 6488TIP3 H276039 0.273 10.983 8.521 -0.8772 -1.3944 -0.3436 6489TIP3 OH276040 9.308 9.648 8.980 0.4735 -0.3208 1.1733 6489TIP3 H176041 9.336 9.568 8.935 0.3224 0.7572 -0.9751 6489TIP3 H276042 9.213 9.642 8.983 0.3477 0.3471 -0.2732 6490TIP3 OH276043 4.830 2.913 3.294 -0.0717 0.1371 0.4102 6490TIP3 H176044 4.831 2.992 3.240 1.8169 0.8013 1.3129 6490TIP3 H276045 4.801 2.843 3.235 0.7192 1.0519 -1.1346 6491TIP3 OH276046 6.014 4.403 2.394 -0.4059 -0.5261 0.2003 6491TIP3 H176047 6.031 4.350 2.472 -1.4419 -2.4204 -0.7861 6491TIP3 H276048 6.093 4.394 2.341 -1.2470 -2.7075 -0.7914 6492TIP3 OH276049 5.087 1.796 10.201 0.1514 -0.0371 -0.0153 6492TIP3 H176050 5.138 1.876 10.193 2.5105 -1.2180 1.8893 6492TIP3 H276051 5.115 1.742 10.127 1.1309 -0.3688 0.5793 6493TIP3 OH276052 7.495 7.580 4.903 0.7087 -0.3807 -0.5277 6493TIP3 H176053 7.465 7.631 4.828 -1.4157 -1.8319 -0.7936 6493TIP3 H276054 7.542 7.506 4.864 -1.0136 -1.5210 -0.5502 6494TIP3 OH276055 5.107 8.817 9.124 0.0261 0.0474 0.2058 6494TIP3 H176056 5.049 8.765 9.180 -0.1997 -1.8904 -1.6650 6494TIP3 H276057 5.182 8.760 9.107 -0.1477 0.3431 -1.7981 6495TIP3 OH276058 2.097 9.211 4.086 -0.3199 -0.1482 0.0945 6495TIP3 H176059 2.072 9.245 4.000 -1.0913 0.3573 0.5035 6495TIP3 H276060 2.123 9.288 4.136 -1.9280 -0.1341 0.9828 6496TIP3 OH276061 3.393 4.979 12.882 0.0732 -0.9517 -0.4385 6496TIP3 H176062 3.343 4.923 12.941 -2.2720 0.3375 -1.0433 6496TIP3 H276063 3.373 4.946 12.794 -1.4531 0.7911 -0.8143 6497TIP3 OH276064 3.312 2.709 3.898 -0.4767 -0.1723 -0.3302 6497TIP3 H176065 3.315 2.638 3.833 -1.0076 1.2145 -1.9612 6497TIP3 H276066 3.358 2.675 3.974 -1.2298 -2.4837 -0.8266 6498TIP3 OH276067 10.954 7.742 2.165 -0.0107 0.6881 -0.5945 6498TIP3 H176068 10.981 7.688 2.090 -2.7688 0.4419 -1.5484 6498TIP3 H276069 10.969 7.832 2.137 -0.1665 0.5670 -1.0739 6499TIP3 OH276070 7.381 6.544 12.086 -0.2049 -0.4935 -0.1345 6499TIP3 H176071 7.318 6.580 12.148 1.0489 0.9774 0.3471 6499TIP3 H276072 7.354 6.578 12.001 0.1743 0.4988 0.1316 6500TIP3 OH276073 3.867 8.775 0.307 0.6730 0.2942 0.0838 6500TIP3 H176074 3.929 8.714 0.347 0.0617 0.3782 1.1697 6500TIP3 H276075 3.815 8.721 0.247 -1.0162 -0.6571 2.2867 6501TIP3 OH276076 3.712 10.791 10.737 -0.1771 0.1235 0.2473 6501TIP3 H176077 3.654 10.836 10.676 -0.4608 0.2031 0.5694 6501TIP3 H276078 3.797 10.833 10.724 -0.0356 -0.4320 -0.6887 6502TIP3 OH276079 0.348 7.514 8.690 -0.6232 0.3634 -0.0135 6502TIP3 H176080 0.328 7.533 8.781 -0.4806 0.6930 -0.0480 6502TIP3 H276081 0.355 7.600 8.648 1.6780 0.3356 0.1748 6503TIP3 OH276082 8.507 9.187 12.517 -0.3152 -0.0756 0.1801 6503TIP3 H176083 8.553 9.178 12.601 0.2302 -0.0826 -0.1100 6503TIP3 H276084 8.491 9.097 12.490 -0.3322 -0.0762 0.1922 6504TIP3 OH276085 8.037 10.801 3.637 0.2593 -0.3615 -0.1599 6504TIP3 H176086 8.041 10.705 3.643 -1.1035 -0.3960 0.8397 6504TIP3 H276087 7.946 10.822 3.659 0.7054 1.2076 0.2946 6505TIP3 OH276088 10.568 7.394 8.926 -0.0374 0.3811 0.1811 6505TIP3 H176089 10.506 7.457 8.964 0.2719 1.0414 -0.3900 6505TIP3 H276090 10.623 7.368 9.000 -1.4192 -0.7773 0.8753 6506TIP3 OH276091 2.349 6.873 3.430 -0.0120 0.1116 0.0311 6506TIP3 H176092 2.383 6.817 3.360 1.1478 0.5172 0.2379 6506TIP3 H276093 2.312 6.812 3.494 -0.0487 -0.3320 -0.4077 6507TIP3 OH276094 7.328 0.462 3.772 0.3508 0.4574 0.3360 6507TIP3 H176095 7.304 0.545 3.815 2.3731 0.5828 1.3607 6507TIP3 H276096 7.381 0.416 3.838 0.0554 -1.2452 -0.5663 6508TIP3 OH276097 5.934 6.382 0.388 0.1329 -0.6351 -0.5586 6508TIP3 H176098 5.940 6.303 0.442 1.3816 1.0498 1.9925 6508TIP3 H276099 6.024 6.412 0.380 -0.4509 1.4908 0.1498 6509TIP3 OH276100 9.550 7.851 4.087 0.0306 -0.4319 0.0357 6509TIP3 H176101 9.637 7.819 4.063 0.1499 1.4429 -2.4345 6509TIP3 H276102 9.564 7.900 4.168 0.9362 -1.3830 0.4880 6510TIP3 OH276103 7.623 10.090 1.602 0.3670 0.0758 0.4235 6510TIP3 H176104 7.635 10.185 1.595 0.5514 -0.0294 -0.9225 6510TIP3 H276105 7.560 10.079 1.673 -0.5391 1.2769 -0.1629 6511TIP3 OH276106 3.706 2.987 3.173 0.5958 -0.0796 -0.2146 6511TIP3 H176107 3.800 2.997 3.187 0.4855 -1.0352 1.5169 6511TIP3 H276108 3.699 2.928 3.098 1.3344 1.0461 -1.1950 6512TIP3 OH276109 4.484 6.138 1.041 0.1096 -0.1129 0.1815 6512TIP3 H176110 4.546 6.193 0.992 -0.4569 0.5339 0.1772 6512TIP3 H276111 4.498 6.050 1.007 0.0435 0.2558 -0.8162 6513TIP3 OH276112 0.061 8.412 11.423 0.3133 0.1617 -0.5773 6513TIP3 H176113 0.063 8.506 11.441 -0.2559 0.1178 -0.2708 6513TIP3 H276114 0.123 8.374 11.485 -1.3133 0.0583 1.0710 6514TIP3 OH276115 1.257 6.493 1.499 -0.6643 -0.0608 0.0029 6514TIP3 H176116 1.307 6.547 1.437 -0.6654 0.9941 0.9029 6514TIP3 H276117 1.322 6.435 1.538 -0.7349 -1.0719 -1.2907 6515TIP3 OH276118 0.375 7.551 3.803 -0.0352 0.1629 0.2782 6515TIP3 H176119 0.337 7.600 3.729 1.0971 -1.3677 -1.4038 6515TIP3 H276120 0.331 7.588 3.880 -1.9642 1.2138 -1.2025 6516TIP3 OH276121 1.716 2.051 1.964 -0.1709 0.6457 0.3779 6516TIP3 H176122 1.699 1.969 2.011 0.7312 0.5441 0.5328 6516TIP3 H276123 1.681 2.119 2.021 -3.2553 0.2683 -0.8489 6517TIP3 OH276124 6.060 7.752 10.096 -0.3202 0.5436 -0.1574 6517TIP3 H176125 6.042 7.810 10.170 0.9637 1.0943 -0.2500 6517TIP3 H276126 6.123 7.689 10.130 0.5244 0.9978 -0.8517 6518TIP3 OH276127 8.025 11.392 3.186 -0.2895 0.5974 0.2398 6518TIP3 H176128 7.967 11.428 3.252 0.9020 1.1720 1.0079 6518TIP3 H276129 8.079 11.328 3.233 0.5120 0.9495 -0.1705 6519TIP3 OH276130 5.213 4.068 10.773 0.0242 0.1762 -0.1143 6519TIP3 H176131 5.240 4.012 10.846 0.1448 -0.5091 -0.6666 6519TIP3 H276132 5.138 4.118 10.806 1.6542 1.8209 1.3352 6520TIP3 OH276133 11.375 4.288 12.975 0.3981 0.6756 -0.0424 6520TIP3 H176134 11.340 4.375 12.994 -0.3825 0.0464 1.5913 6520TIP3 H276135 11.322 4.255 12.902 -2.0864 0.0323 1.9029 6521TIP3 OH276136 8.093 2.818 12.868 -0.4201 -0.2649 0.4867 6521TIP3 H176137 8.143 2.753 12.916 1.9314 0.9429 -0.1543 6521TIP3 H276138 8.068 2.883 12.934 0.8260 0.2227 0.5214 6522TIP3 OH276139 4.278 3.205 0.082 -0.2572 -0.0262 -0.2654 6522TIP3 H176140 4.255 3.254 0.003 -1.2221 0.4501 0.2941 6522TIP3 H276141 4.362 3.242 0.109 0.4695 -0.7215 -1.4802 6523TIP3 OH276142 1.630 3.979 9.872 0.2165 0.0227 -0.0095 6523TIP3 H176143 1.712 4.029 9.876 0.2692 0.0219 -0.8676 6523TIP3 H276144 1.603 3.970 9.963 0.8321 0.5895 0.2391 6524TIP3 OH276145 10.704 10.809 1.653 -0.5792 0.2663 -0.2900 6524TIP3 H176146 10.672 10.872 1.718 0.3093 -0.2888 0.7252 6524TIP3 H276147 10.799 10.810 1.663 -0.5605 -1.9768 0.5343 6525TIP3 OH276148 3.841 10.990 4.537 0.9035 0.0698 0.0968 6525TIP3 H176149 3.850 10.911 4.590 1.4379 0.1591 0.1437 6525TIP3 H276150 3.750 11.016 4.547 1.5663 1.6714 3.2569 6526TIP3 OH276151 9.936 7.264 0.335 0.3962 0.4884 0.3499 6526TIP3 H176152 9.930 7.358 0.320 1.7630 0.4683 -0.5546 6526TIP3 H276153 9.985 7.231 0.259 -1.3376 -1.1767 -0.1242 6527TIP3 OH276154 5.326 11.196 8.795 -0.6232 -0.0352 -0.9797 6527TIP3 H176155 5.332 11.214 8.701 0.4057 -0.9213 -1.0979 6527TIP3 H276156 5.319 11.283 8.835 -3.8353 0.3024 -2.0060 6528TIP3 OH276157 1.758 0.515 12.967 0.2634 -0.0618 -0.1220 6528TIP3 H176158 1.820 0.448 12.936 0.4833 0.2169 -0.2889 6528TIP3 H276159 1.738 0.489 13.057 0.5074 -0.2397 -0.1183 6529TIP3 OH276160 4.483 5.797 3.035 -0.2022 -0.2155 0.1017 6529TIP3 H176161 4.441 5.717 3.064 -0.1127 0.5953 2.7301 6529TIP3 H276162 4.507 5.842 3.116 1.3857 1.6121 -1.2891 6530TIP3 OH276163 3.169 5.360 9.735 0.2781 0.0336 0.4987 6530TIP3 H176164 3.100 5.399 9.789 1.3788 -0.2653 2.1812 6530TIP3 H276165 3.216 5.302 9.794 2.8169 1.2240 -0.2483 6531TIP3 OH276166 3.600 10.490 0.461 0.3557 -0.0859 -0.5473 6531TIP3 H176167 3.675 10.512 0.406 -0.7511 0.1125 -2.0483 6531TIP3 H276168 3.539 10.446 0.401 -0.5843 -0.5599 0.7158 6532TIP3 OH276169 6.980 3.205 12.652 0.2906 -0.4130 0.5418 6532TIP3 H176170 7.011 3.294 12.637 1.4761 -0.9568 -0.4085 6532TIP3 H276171 6.885 3.211 12.641 0.5915 0.1722 -2.8509 6533TIP3 OH276172 3.510 8.161 0.038 0.4480 -0.1013 0.0588 6533TIP3 H176173 3.516 8.069 0.010 0.6333 -0.4565 1.2120 6533TIP3 H276174 3.438 8.162 0.100 -0.0056 0.6894 -0.4589 6534TIP3 OH276175 2.043 6.307 1.509 0.3284 -0.5418 0.6494 6534TIP3 H176176 1.963 6.291 1.459 -0.6983 2.8446 0.9608 6534TIP3 H276177 2.022 6.281 1.598 -0.0569 -0.6958 0.5134 6535TIP3 OH276178 1.587 9.244 0.536 0.3948 0.5596 0.5055 6535TIP3 H176179 1.618 9.323 0.492 0.3539 0.2836 -0.0325 6535TIP3 H276180 1.666 9.193 0.554 0.6884 1.7210 2.9228 6536TIP3 OH276181 10.156 0.414 10.082 -0.2478 0.5011 -0.3203 6536TIP3 H176182 10.251 0.408 10.096 -0.2600 0.2790 -0.3426 6536TIP3 H276183 10.147 0.461 9.999 -0.1676 1.3417 0.1319 6537TIP3 OH276184 11.276 6.868 9.544 0.1315 -0.0084 -0.1734 6537TIP3 H176185 11.243 6.940 9.597 0.6511 0.9082 -1.0641 6537TIP3 H276186 11.344 6.827 9.598 -0.9758 -0.6051 0.8221 6538TIP3 OH276187 0.325 2.317 9.239 -0.1376 0.0063 0.6134 6538TIP3 H176188 0.363 2.248 9.185 1.0250 0.1287 1.2515 6538TIP3 H276189 0.382 2.393 9.225 0.1616 0.0480 1.9648 6539TIP3 OH276190 5.903 6.902 0.563 0.0430 -0.5902 -0.0764 6539TIP3 H176191 5.943 6.944 0.487 0.3711 0.4644 0.6561 6539TIP3 H276192 5.940 6.813 0.563 0.5596 -0.3857 -0.7562 6540TIP3 OH276193 1.366 8.118 11.305 0.2907 0.0818 -0.2786 6540TIP3 H176194 1.406 8.201 11.332 1.2072 -0.0166 -1.2727 6540TIP3 H276195 1.273 8.129 11.327 0.5145 1.0856 0.2650 6541TIP3 OH276196 8.336 3.191 12.923 0.3313 0.0489 -0.0364 6541TIP3 H176197 8.346 3.100 12.952 1.3134 0.3503 0.6223 6541TIP3 H276198 8.421 3.213 12.886 -0.1273 0.4846 -0.8543 6542TIP3 OH276199 4.110 11.615 9.150 -0.2815 0.5554 0.3671 6542TIP3 H176200 4.020 11.594 9.176 -0.5398 1.6476 0.4177 6542TIP3 H276201 4.147 11.531 9.120 -0.6014 -0.3567 2.3791 6543TIP3 OH276202 7.694 2.078 3.815 0.2392 -0.0854 -0.1012 6543TIP3 H176203 7.627 2.055 3.751 -1.3572 2.7826 0.3838 6543TIP3 H276204 7.735 2.158 3.782 0.3335 0.6997 1.7416 6544TIP3 OH276205 0.379 4.872 3.143 0.0612 0.5508 -0.7094 6544TIP3 H176206 0.301 4.819 3.127 0.4826 -0.2034 -0.3334 6544TIP3 H276207 0.382 4.933 3.070 -0.4344 0.0569 -1.1540 6545TIP3 OH276208 11.684 4.002 9.047 -0.5236 0.7714 -0.1775 6545TIP3 H176209 11.655 4.087 9.015 -0.1174 1.0851 0.2874 6545TIP3 H276210 11.765 4.020 9.094 -0.4130 0.1200 -0.1134 6546TIP3 OH276211 8.160 0.664 11.514 0.5874 -0.3217 0.0944 6546TIP3 H176212 8.244 0.705 11.494 0.0801 1.5137 1.4444 6546TIP3 H276213 8.182 0.578 11.550 1.9789 0.6313 1.6478 6547TIP3 OH276214 11.611 10.251 2.830 -0.3837 0.2277 -0.2381 6547TIP3 H176215 11.705 10.264 2.845 -0.0745 -1.4828 -0.4347 6547TIP3 H276216 11.587 10.182 2.892 -0.8679 -1.2785 -2.0248 6548TIP3 OH276217 10.606 3.535 1.310 0.0040 -0.2832 0.1073 6548TIP3 H176218 10.646 3.521 1.224 -0.8640 0.7324 -0.4765 6548TIP3 H276219 10.512 3.530 1.294 -0.1605 -2.1329 1.3790 6549TIP3 OH276220 0.380 10.360 10.609 -0.6273 -0.2107 -0.1828 6549TIP3 H176221 0.415 10.333 10.524 1.1601 -1.3742 0.8761 6549TIP3 H276222 0.457 10.383 10.661 -1.6892 0.5468 1.1210 6550TIP3 OH276223 1.310 4.816 1.831 -0.1710 -0.1349 0.1892 6550TIP3 H176224 1.246 4.851 1.892 0.4759 -0.4777 1.0851 6550TIP3 H276225 1.278 4.729 1.808 0.6175 -0.8601 1.6854 6551TIP3 OH276226 8.198 6.204 9.704 0.2256 0.0983 0.0140 6551TIP3 H176227 8.185 6.242 9.791 -0.3325 0.0449 -0.0421 6551TIP3 H276228 8.268 6.256 9.665 0.6287 -0.0127 0.5763 6552TIP3 OH276229 2.934 1.692 13.005 -0.3553 0.0949 0.2764 6552TIP3 H176230 2.974 1.770 12.968 0.0981 -0.8354 -1.2892 6552TIP3 H276231 3.008 1.638 13.033 -0.2686 -1.9779 -3.3301 6553TIP3 OH276232 2.657 0.684 11.460 0.4992 0.0196 0.3095 6553TIP3 H176233 2.731 0.671 11.519 -0.0317 1.3303 1.3540 6553TIP3 H276234 2.610 0.758 11.499 0.3417 1.2147 -2.0066 6554TIP3 OH276235 7.412 2.062 12.508 0.6848 -0.2510 -0.3563 6554TIP3 H176236 7.499 2.098 12.495 0.8734 -1.2108 -2.0087 6554TIP3 H276237 7.366 2.078 12.426 0.3186 -2.4029 -0.6321 6555TIP3 OH276238 10.903 6.600 1.752 -0.3818 -0.3330 -0.2191 6555TIP3 H176239 10.870 6.674 1.803 -0.2059 0.0818 -0.6928 6555TIP3 H276240 10.923 6.638 1.666 -0.1071 -0.8912 -0.4045 6556TIP3 OH276241 0.131 5.970 1.760 0.0657 0.5595 0.0871 6556TIP3 H176242 0.134 6.029 1.684 1.2889 -0.3061 -0.5659 6556TIP3 H276243 0.192 6.009 1.823 0.9850 -0.0661 -0.4026 6557TIP3 OH276244 11.449 9.972 8.591 -0.6824 0.6683 -0.0784 6557TIP3 H176245 11.428 9.880 8.606 0.3532 0.5994 1.1735 6557TIP3 H276246 11.414 10.017 8.668 2.6213 0.6711 1.6122 6558TIP3 OH276247 7.793 7.542 4.649 -0.3190 -0.0495 -0.0555 6558TIP3 H176248 7.824 7.618 4.697 -1.0284 2.0480 -2.6515 6558TIP3 H276249 7.768 7.479 4.716 -0.2601 2.2174 2.2423 6559TIP3 OH276250 3.472 6.370 1.340 0.2879 -0.0906 -0.3279 6559TIP3 H176251 3.514 6.286 1.319 1.9969 0.9127 -1.1515 6559TIP3 H276252 3.411 6.385 1.268 0.7765 -0.1167 -0.7504 6560TIP3 OH276253 5.368 10.343 10.502 -0.0623 0.4883 0.1925 6560TIP3 H176254 5.374 10.408 10.432 1.7236 -0.3770 -0.5193 6560TIP3 H276255 5.282 10.358 10.542 0.3092 3.3210 0.1151 6561TIP3 OH276256 7.249 8.840 1.975 -0.5585 0.1819 0.1661 6561TIP3 H176257 7.208 8.921 2.004 -3.0128 -0.9951 0.2711 6561TIP3 H276258 7.261 8.851 1.880 -0.4594 0.8167 0.2526 6562TIP3 OH276259 1.035 8.317 10.872 -0.7235 -0.4682 0.6608 6562TIP3 H176260 1.055 8.401 10.911 -2.3120 -0.5104 1.6614 6562TIP3 H276261 0.971 8.277 10.931 0.2160 -2.5282 0.3953 6563TIP3 OH276262 0.526 9.563 4.140 0.1029 0.2600 0.6615 6563TIP3 H176263 0.517 9.629 4.209 0.8164 -0.3478 1.3506 6563TIP3 H276264 0.620 9.553 4.128 -0.0127 0.2428 -0.3036 6564TIP3 OH276265 0.496 8.493 2.525 -0.2484 0.0669 0.4460 6564TIP3 H176266 0.498 8.569 2.467 0.7846 0.4889 0.9876 6564TIP3 H276267 0.439 8.520 2.597 1.0446 0.8389 1.2385 6565TIP3 OH276268 10.088 0.411 4.020 0.0196 -0.1324 -0.3369 6565TIP3 H176269 10.084 0.316 4.012 0.1527 -0.0880 -0.9348 6565TIP3 H276270 10.004 0.442 3.986 0.1673 -0.0076 -0.5886 6566TIP3 OH276271 10.343 0.089 11.686 0.1021 -0.2673 -0.2498 6566TIP3 H176272 10.402 0.082 11.761 -0.2804 1.5452 0.2932 6566TIP3 H276273 10.260 0.117 11.725 -0.6811 -1.2674 -1.1625 6567TIP3 OH276274 9.295 11.562 9.801 -0.0011 0.7210 0.1412 6567TIP3 H176275 9.348 11.497 9.755 -1.2165 0.3354 -0.7519 6567TIP3 H276276 9.356 11.634 9.818 0.7264 0.4445 -1.1805 6568TIP3 OH276277 8.469 4.554 12.260 0.2424 0.0513 0.0007 6568TIP3 H176278 8.433 4.635 12.224 -1.9290 -1.6051 -1.8030 6568TIP3 H276279 8.507 4.508 12.185 1.3715 -0.6798 0.9747 6569TIP3 OH276280 3.695 9.529 2.621 -0.0356 -0.3628 0.3951 6569TIP3 H176281 3.707 9.611 2.573 3.5202 -1.5841 -1.2657 6569TIP3 H276282 3.676 9.465 2.552 -0.1184 -1.3178 1.2910 6570TIP3 OH276283 9.331 5.550 10.596 -0.1776 -0.1843 0.8338 6570TIP3 H176284 9.398 5.576 10.658 1.2492 -1.5448 -0.0578 6570TIP3 H276285 9.357 5.591 10.513 -0.2948 -0.9148 0.4234 6571TIP3 OH276286 3.283 4.267 4.326 -0.1966 -0.3437 -0.3546 6571TIP3 H176287 3.235 4.339 4.285 1.2117 0.1936 -1.1199 6571TIP3 H276288 3.363 4.307 4.361 -0.1280 -1.2657 0.6029 6572TIP3 OH276289 8.407 4.550 2.269 0.1579 -0.0700 0.1247 6572TIP3 H176290 8.338 4.536 2.334 -1.2999 3.5717 -0.3971 6572TIP3 H276291 8.483 4.577 2.321 -0.6285 1.5947 0.4962 6573TIP3 OH276292 7.046 3.954 11.150 0.4194 -0.0138 -0.2879 6573TIP3 H176293 7.107 3.914 11.211 -0.1194 0.9541 0.9263 6573TIP3 H276294 7.098 4.016 11.101 0.9682 -1.1741 -1.2270 6574TIP3 OH276295 4.965 9.644 3.801 0.2261 -0.2977 0.1661 6574TIP3 H176296 4.910 9.656 3.723 -0.3565 0.4530 0.6801 6574TIP3 H276297 4.946 9.555 3.830 0.3907 -0.5582 -0.4991 6575TIP3 OH276298 9.110 7.026 3.700 -0.1759 -0.8728 0.4166 6575TIP3 H176299 9.154 6.959 3.753 -2.2739 -1.2116 1.8527 6575TIP3 H276300 9.079 7.090 3.763 0.8680 0.9587 -0.8459 6576TIP3 OH276301 4.858 9.446 10.528 0.2350 0.0213 0.3572 6576TIP3 H176302 4.911 9.497 10.589 -0.1746 2.6949 -1.3979 6576TIP3 H276303 4.771 9.484 10.533 0.2507 0.5243 -2.0631 6577TIP3 OH276304 2.008 7.032 9.988 -0.1756 0.2529 0.0413 6577TIP3 H176305 2.023 6.953 9.936 1.5132 0.7885 -0.3419 6577TIP3 H276306 1.953 7.002 10.061 -1.1948 -0.8552 -1.1278 6578TIP3 OH276307 1.327 1.281 12.369 -0.0737 -0.2834 0.0201 6578TIP3 H176308 1.357 1.223 12.299 -0.6283 -1.4574 0.7125 6578TIP3 H276309 1.398 1.345 12.380 0.3762 -0.5889 -1.0407 6579TIP3 OH276310 8.971 11.463 2.228 -0.0264 -0.0183 0.0177 6579TIP3 H176311 8.990 11.370 2.236 -0.9726 -0.2238 -0.0266 6579TIP3 H276312 8.983 11.498 2.316 0.4578 -0.1547 0.0071 6580TIP3 OH276313 9.935 11.164 1.105 -0.7014 0.2899 0.6224 6580TIP3 H176314 9.951 11.115 1.186 -0.3055 1.1807 1.0991 6580TIP3 H276315 9.992 11.123 1.040 0.2814 0.6700 1.2334 6581TIP3 OH276316 3.019 4.734 10.046 0.3226 0.0072 -0.0566 6581TIP3 H176317 2.996 4.642 10.057 -0.6320 0.3282 0.8492 6581TIP3 H276318 3.097 4.733 9.991 -0.2773 -1.2914 -0.9468 6582TIP3 OH276319 8.852 4.282 2.986 0.2688 0.0436 -0.2597 6582TIP3 H176320 8.760 4.267 2.964 -1.1815 -0.6673 5.0303 6582TIP3 H276321 8.870 4.371 2.953 -2.3584 0.2961 -1.2365 6583TIP3 OH276322 5.145 8.177 12.505 -0.8308 -0.4082 0.0457 6583TIP3 H176323 5.192 8.225 12.574 -0.3124 -0.8047 -0.0195 6583TIP3 H276324 5.058 8.217 12.503 0.0126 1.5503 -1.0160 6584TIP3 OH276325 4.690 6.064 8.491 -0.2102 -0.0215 0.3611 6584TIP3 H176326 4.761 6.110 8.537 0.9056 -0.6699 -0.6422 6584TIP3 H276327 4.727 6.044 8.405 -1.4904 -0.7392 -0.0436 6585TIP3 OH276328 8.389 7.591 0.928 -0.3158 -0.1022 -0.0445 6585TIP3 H176329 8.301 7.619 0.952 -1.0216 -0.4623 -2.0217 6585TIP3 H276330 8.378 7.500 0.900 0.7372 -0.2470 -0.0338 6586TIP3 OH276331 0.175 4.747 8.093 -0.4064 -0.5035 0.5954 6586TIP3 H176332 0.084 4.720 8.078 -0.4133 0.2000 -0.8089 6586TIP3 H276333 0.206 4.775 8.006 0.1358 2.3104 1.5856 6587TIP3 OH276334 11.593 0.475 10.428 -0.0994 -0.4022 0.1765 6587TIP3 H176335 11.559 0.511 10.510 -0.0759 1.7739 -0.6805 6587TIP3 H276336 11.622 0.552 10.379 1.6947 -1.7844 -1.0872 6588TIP3 OH276337 1.565 10.621 0.056 -0.6454 0.1844 0.1364 6588TIP3 H176338 1.483 10.575 0.038 -1.4908 0.9566 1.7898 6588TIP3 H276339 1.608 10.567 0.123 0.1646 -0.1523 -0.6322 6589TIP3 OH276340 6.250 10.085 4.423 -0.1258 -0.5733 -0.9007 6589TIP3 H176341 6.257 10.037 4.506 -1.5367 -0.8539 -0.9162 6589TIP3 H276342 6.241 10.017 4.356 0.7436 -0.3392 -1.2655 6590TIP3 OH276343 1.069 4.400 11.246 -0.2367 0.1967 0.1905 6590TIP3 H176344 1.054 4.325 11.303 1.8749 0.1056 0.7092 6590TIP3 H276345 0.999 4.396 11.181 -2.8839 0.4117 2.8118 6591TIP3 OH276346 0.685 1.872 2.490 -0.2412 0.0198 0.2591 6591TIP3 H176347 0.708 1.798 2.546 0.0865 0.3027 0.4958 6591TIP3 H276348 0.768 1.909 2.462 -0.4043 0.1742 -0.0305 6592TIP3 OH276349 1.346 7.579 8.946 -0.2763 0.2085 -0.4272 6592TIP3 H176350 1.366 7.502 8.999 -1.5857 0.1190 -0.0294 6592TIP3 H276351 1.374 7.654 8.999 -1.1365 0.0976 0.2119 6593TIP3 OH276352 3.585 8.845 3.090 -0.7944 0.5812 0.0995 6593TIP3 H176353 3.672 8.808 3.106 -1.5153 -0.1669 2.8685 6593TIP3 H276354 3.540 8.778 3.037 -0.7172 -0.6095 1.4817 6594TIP3 OH276355 2.036 5.442 9.537 0.2537 0.6947 -0.7489 6594TIP3 H176356 2.095 5.382 9.582 0.0685 1.6941 0.8968 6594TIP3 H276357 2.090 5.519 9.520 0.1329 0.5828 -1.6793 6595TIP3 OH276358 11.018 1.372 9.121 0.0902 0.2149 -0.0440 6595TIP3 H176359 10.989 1.323 9.198 -0.0008 1.1995 0.5646 6595TIP3 H276360 11.023 1.463 9.151 0.0538 0.6153 -1.2027 6596TIP3 OH276361 6.140 10.607 11.629 0.2138 0.2459 0.4509 6596TIP3 H176362 6.118 10.698 11.649 3.4932 1.4854 -0.7806 6596TIP3 H276363 6.128 10.600 11.534 0.5502 -0.4002 0.4517 6597TIP3 OH276364 0.861 6.954 8.725 -0.0612 0.1998 0.1885 6597TIP3 H176365 0.850 7.038 8.770 -0.0727 1.2184 -1.6337 6597TIP3 H276366 0.951 6.929 8.743 0.1938 1.0109 0.0917 6598TIP3 OH276367 6.560 7.777 2.833 -0.3556 -0.1230 -0.0632 6598TIP3 H176368 6.639 7.757 2.882 0.8851 0.2297 -1.8109 6598TIP3 H276369 6.539 7.868 2.856 0.4223 0.1587 -0.4342 6599TIP3 OH276370 3.575 7.922 9.581 0.3222 -0.0208 -0.3839 6599TIP3 H176371 3.495 7.915 9.528 -0.2102 1.8495 0.0991 6599TIP3 H276372 3.548 7.973 9.657 1.3687 -1.6392 1.1338 6600TIP3 OH276373 10.650 7.140 1.606 -0.2239 -0.5094 0.5890 6600TIP3 H176374 10.590 7.175 1.672 -0.6118 -0.8838 0.4403 6600TIP3 H276375 10.657 7.210 1.541 -1.7196 -1.0284 -0.1715 6601TIP3 OH276376 4.455 4.477 1.964 -0.6751 0.0018 0.0698 6601TIP3 H176377 4.377 4.518 2.001 -0.4796 1.5391 -1.1476 6601TIP3 H276378 4.507 4.549 1.929 1.9078 -0.8465 1.8523 6602TIP3 OH276379 8.415 6.925 11.679 -0.5567 0.1104 -0.7278 6602TIP3 H176380 8.352 6.967 11.738 -2.1211 -1.1579 -1.4233 6602TIP3 H276381 8.491 6.908 11.735 -1.4529 0.2038 0.5793 6603TIP3 OH276382 7.116 7.766 0.441 -0.6094 -0.5075 0.0280 6603TIP3 H176383 7.050 7.834 0.452 -0.1499 -0.0661 0.0728 6603TIP3 H276384 7.075 7.687 0.476 -0.7830 -0.0435 0.8900 6604TIP3 OH276385 8.497 3.523 3.120 0.5288 0.2209 -0.0951 6604TIP3 H176386 8.486 3.618 3.125 -0.8885 0.0311 1.1343 6604TIP3 H276387 8.527 3.498 3.208 0.6718 -0.4891 -0.3404 6605TIP3 OH276388 1.786 3.340 2.269 -0.9244 -0.3660 0.4359 6605TIP3 H176389 1.758 3.260 2.224 -0.2379 -1.2028 1.4351 6605TIP3 H276390 1.709 3.397 2.268 -0.7714 -0.0945 -2.2814 6606TIP3 OH276391 3.988 2.098 1.734 -0.2724 0.4667 -0.5406 6606TIP3 H176392 3.935 2.046 1.674 -1.9926 0.7961 0.6188 6606TIP3 H276393 3.965 2.189 1.714 1.6702 0.7876 -1.6086 6607TIP3 OH276394 6.842 7.436 2.282 -0.0861 0.0085 0.1972 6607TIP3 H176395 6.805 7.516 2.245 0.8438 0.4324 0.1438 6607TIP3 H276396 6.879 7.464 2.366 -0.3852 -0.5213 0.5082 6608TIP3 OH276397 4.820 3.123 12.358 0.0814 0.7061 0.6345 6608TIP3 H176398 4.875 3.186 12.404 -0.4292 0.6482 1.3367 6608TIP3 H276399 4.731 3.156 12.368 -0.1033 0.3332 0.2701 6609TIP3 OH276400 7.578 1.915 3.352 0.6423 0.2909 0.3664 6609TIP3 H176401 7.670 1.888 3.343 0.4862 -0.6463 1.4269 6609TIP3 H276402 7.530 1.852 3.299 0.5450 0.3084 0.4344 6610TIP3 OH276403 9.185 2.947 3.138 0.2564 -0.1546 -0.2788 6610TIP3 H176404 9.131 2.903 3.204 0.2751 -1.6574 -1.2344 6610TIP3 H276405 9.257 2.986 3.188 -0.7668 0.4116 0.8036 6611TIP3 OH276406 7.006 3.346 11.932 -0.4252 0.8064 -0.1813 6611TIP3 H176407 7.062 3.276 11.966 -1.4339 -0.1933 -0.5393 6611TIP3 H276408 7.051 3.427 11.958 -0.5033 0.1017 2.4841 6612TIP3 OH276409 3.120 1.886 11.914 0.6684 -0.5316 -0.2845 6612TIP3 H176410 3.135 1.848 11.827 1.5029 2.4514 -1.6173 6612TIP3 H276411 3.207 1.913 11.944 0.1440 0.4477 0.4304 6613TIP3 OH276412 0.534 10.219 12.917 0.2682 -0.1058 -1.0753 6613TIP3 H176413 0.458 10.181 12.874 0.7785 -1.6824 -0.6618 6613TIP3 H276414 0.581 10.264 12.846 0.2433 -1.2509 -1.8494 6614TIP3 OH276415 9.691 0.113 4.646 -0.1681 -0.0426 -0.6913 6614TIP3 H176416 9.769 0.168 4.650 -0.5005 0.4744 -1.0085 6614TIP3 H276417 9.623 0.165 4.689 -0.3316 -0.4975 -0.3942 6615TIP3 OH276418 4.128 1.356 0.425 -0.2221 0.0852 -0.0389 6615TIP3 H176419 4.210 1.364 0.377 -0.2702 0.1064 -0.1171 6615TIP3 H276420 4.063 1.399 0.370 -0.1053 0.9443 0.4725 6616TIP3 OH276421 3.908 1.062 10.593 -0.4827 0.6140 -0.2946 6616TIP3 H176422 3.895 1.157 10.592 0.2620 0.7699 1.5222 6616TIP3 H276423 3.965 1.047 10.668 -0.6654 -1.2897 -0.5074 6617TIP3 OH276424 3.308 2.115 8.462 0.8985 0.2297 -0.2187 6617TIP3 H176425 3.228 2.158 8.493 -0.0540 0.3283 -2.5465 6617TIP3 H276426 3.311 2.136 8.368 2.1298 -2.1146 -0.7801 6618TIP3 OH276427 3.972 6.415 0.256 0.2767 0.5653 0.1245 6618TIP3 H176428 3.888 6.396 0.298 -1.2820 -0.8785 -3.2834 6618TIP3 H276429 4.014 6.329 0.246 0.6477 0.8667 -1.0565 6619TIP3 OH276430 0.779 2.924 9.044 0.2999 -0.7068 -0.2430 6619TIP3 H176431 0.700 2.957 9.088 0.8323 2.3419 -1.3091 6619TIP3 H276432 0.755 2.837 9.014 -2.9291 0.3311 -1.0844 6620TIP3 OH276433 10.707 10.837 0.775 0.7001 0.2523 0.1440 6620TIP3 H176434 10.776 10.837 0.709 -0.4653 1.0921 -1.1323 6620TIP3 H276435 10.650 10.910 0.750 -0.3142 -0.0325 1.5184 6621TIP3 OH276436 6.839 10.234 5.145 0.0872 -0.3107 -0.4000 6621TIP3 H176437 6.913 10.265 5.093 0.4806 -1.8480 -0.8301 6621TIP3 H276438 6.814 10.308 5.199 1.1758 0.6059 -1.1211 6622TIP3 OH276439 6.813 9.470 9.048 -0.1466 0.0057 0.0417 6622TIP3 H176440 6.769 9.385 9.035 0.7216 -0.3473 -0.6269 6622TIP3 H276441 6.856 9.488 8.965 1.0671 0.2900 0.7118 6623TIP3 OH276442 11.298 6.174 2.613 -0.7411 -0.3108 -0.2625 6623TIP3 H176443 11.314 6.262 2.581 0.4315 -0.7277 -0.8841 6623TIP3 H276444 11.218 6.146 2.569 -0.1257 -0.2089 -1.5003 6624TIP3 OH276445 10.999 10.855 3.668 -0.0249 -0.3671 0.4029 6624TIP3 H176446 11.055 10.933 3.669 1.7804 -1.6092 0.5500 6624TIP3 H276447 10.915 10.886 3.634 0.2826 1.8601 1.5034 6625TIP3 OH276448 8.430 8.260 12.395 0.3471 0.5698 -0.3574 6625TIP3 H176449 8.495 8.195 12.369 -1.7007 -1.6780 -0.1974 6625TIP3 H276450 8.450 8.277 12.487 0.9851 0.2624 -0.4293 6626TIP3 OH276451 0.147 10.637 12.695 -0.0741 -0.4583 0.0965 6626TIP3 H176452 0.078 10.580 12.728 -1.3645 1.2597 0.5299 6626TIP3 H276453 0.146 10.625 12.600 0.1628 -1.6397 0.2293 6627TIP3 OH276454 10.852 11.077 0.281 -0.2106 0.0443 0.4081 6627TIP3 H176455 10.801 11.012 0.232 -1.3698 0.0190 1.5836 6627TIP3 H276456 10.882 11.139 0.214 -1.5000 -0.1424 -0.3912 6628TIP3 OH276457 9.289 0.496 13.147 -0.2717 -0.1065 0.4422 6628TIP3 H176458 9.378 0.462 13.134 0.1613 1.5740 -1.5248 6628TIP3 H276459 9.257 0.451 13.226 2.3166 -0.7273 1.2282 6629TIP3 OH276460 9.438 4.036 0.237 0.2801 0.7848 -0.1968 6629TIP3 H176461 9.525 4.012 0.204 1.2105 1.7523 1.4503 6629TIP3 H276462 9.401 3.954 0.269 -0.1353 0.0584 -2.3928 6630TIP3 OH276463 9.706 8.834 10.842 -0.1920 -0.1646 0.9274 6630TIP3 H176464 9.756 8.916 10.837 1.1254 -0.9295 0.9174 6630TIP3 H276465 9.705 8.813 10.935 -1.6977 0.5335 1.0854 6631TIP3 OH276466 5.689 1.564 11.183 0.0600 -0.0780 0.5598 6631TIP3 H176467 5.698 1.473 11.210 1.4640 0.2515 1.2567 6631TIP3 H276468 5.725 1.567 11.094 -0.1966 -0.2294 0.4479 6632TIP3 OH276469 11.357 0.387 4.112 0.4832 -0.1915 -0.2060 6632TIP3 H176470 11.279 0.356 4.065 0.4096 -2.3903 1.2039 6632TIP3 H276471 11.328 0.396 4.203 1.4090 0.9073 0.0034 6633TIP3 OH276472 11.841 5.223 11.433 -0.1165 -0.0016 0.1389 6633TIP3 H176473 11.770 5.200 11.493 0.2079 -1.8634 -0.1293 6633TIP3 H276474 11.806 5.294 11.380 -1.2957 0.0018 0.8977 6634TIP3 OH276475 7.198 10.252 12.361 -0.5076 -0.0225 0.2853 6634TIP3 H176476 7.133 10.222 12.424 -0.1110 1.1293 1.2826 6634TIP3 H276477 7.265 10.184 12.362 -1.6695 -1.2466 -0.7908 6635TIP3 OH276478 0.040 8.693 12.485 -0.1415 0.0949 -0.5311 6635TIP3 H176479 0.051 8.698 12.390 2.5995 -1.3524 -0.3781 6635TIP3 H276480 -0.037 8.636 12.497 -1.7125 1.8173 -1.8021 6636TIP3 OH276481 2.458 8.045 9.511 -0.2501 0.6150 -0.3399 6636TIP3 H176482 2.428 8.120 9.460 0.4034 0.0881 -1.5264 6636TIP3 H276483 2.389 7.980 9.502 0.9330 -0.4136 -2.6659 6637TIP3 OH276484 6.814 2.162 9.423 -0.6052 0.7494 0.2960 6637TIP3 H176485 6.806 2.220 9.498 0.5481 0.6777 0.4860 6637TIP3 H276486 6.731 2.172 9.376 -1.4667 0.5456 1.7435 6638TIP3 OH276487 6.472 3.755 12.584 0.6187 0.2102 0.9419 6638TIP3 H176488 6.380 3.726 12.580 1.2428 -2.6532 3.1793 6638TIP3 H276489 6.478 3.825 12.520 -3.2130 0.7816 0.9372 6639TIP3 OH276490 9.414 6.512 8.794 -0.0090 0.0502 -0.1584 6639TIP3 H176491 9.484 6.495 8.731 -1.0777 1.7392 -1.9402 6639TIP3 H276492 9.456 6.560 8.865 0.7955 0.3225 -0.8073 6640TIP3 OH276493 6.638 4.967 3.520 -0.3507 0.2739 0.1559 6640TIP3 H176494 6.574 4.929 3.580 -1.2470 0.6634 -0.5404 6640TIP3 H276495 6.660 5.052 3.559 0.8477 -0.4407 1.1443 6641TIP3 OH276496 7.607 10.118 4.627 0.7183 -0.2604 0.7026 6641TIP3 H176497 7.606 10.212 4.611 0.2876 -0.4501 -0.4218 6641TIP3 H276498 7.585 10.110 4.720 0.9652 0.7519 0.8593 6642TIP3 OH276499 5.081 1.547 3.023 -0.1785 0.5419 0.7097 6642TIP3 H176500 5.061 1.482 3.090 0.1011 0.5085 0.7626 6642TIP3 H276501 4.996 1.572 2.987 -0.2213 -1.2891 -0.6583 6643TIP3 OH276502 10.249 2.433 3.452 -0.4528 -0.1972 0.1856 6643TIP3 H176503 10.188 2.364 3.479 -0.3280 -0.2000 0.4646 6643TIP3 H276504 10.198 2.514 3.458 -0.3318 -0.1591 0.7533 6644TIP3 OH276505 2.563 7.178 4.226 -0.4027 0.0707 0.7357 6644TIP3 H176506 2.519 7.112 4.280 -1.2109 -0.0496 -0.0425 6644TIP3 H276507 2.531 7.261 4.259 -1.7867 -0.0361 -0.2717 6645TIP3 OH276508 0.488 5.593 3.134 0.0173 -0.1719 -0.0168 6645TIP3 H176509 0.399 5.557 3.133 -0.3362 0.4269 2.5732 6645TIP3 H276510 0.478 5.683 3.103 -0.1146 -0.3916 -0.6244 6646TIP3 OH276511 7.811 2.370 1.506 -0.6196 0.3405 -0.5861 6646TIP3 H176512 7.736 2.408 1.461 -0.3820 -0.6441 -1.8521 6646TIP3 H276513 7.778 2.290 1.545 -0.3435 0.1439 -0.7521 6647TIP3 OH276514 1.559 7.143 3.864 0.1301 -0.3140 0.3091 6647TIP3 H176515 1.472 7.123 3.898 0.4153 -1.3427 0.4616 6647TIP3 H276516 1.594 7.209 3.923 -0.3612 -0.2516 0.5309 6648TIP3 OH276517 9.182 1.012 11.597 -0.2267 -0.2698 0.0573 6648TIP3 H176518 9.180 0.923 11.560 -0.6076 -0.5283 0.6859 6648TIP3 H276519 9.274 1.039 11.589 -0.3404 -0.2202 -1.2798 6649TIP3 OH276520 7.231 8.752 2.583 -0.3147 0.0040 0.6581 6649TIP3 H176521 7.215 8.760 2.677 0.8330 1.5141 0.7734 6649TIP3 H276522 7.325 8.736 2.576 -0.6102 -1.5441 -0.2038 6650TIP3 OH276523 1.755 11.387 2.963 0.1795 0.3635 0.2581 6650TIP3 H176524 1.707 11.378 3.045 0.1416 -0.2198 0.1765 6650TIP3 H276525 1.689 11.372 2.895 0.4108 -0.1273 0.1394 6651TIP3 OH276526 9.724 3.247 2.139 0.1671 0.0189 0.1081 6651TIP3 H176527 9.666 3.197 2.197 -0.7338 1.3610 0.4217 6651TIP3 H276528 9.727 3.334 2.178 3.6659 -0.3539 0.9770 6652TIP3 OH276529 0.580 8.258 2.589 0.2185 0.9429 0.1122 6652TIP3 H176530 0.645 8.242 2.520 0.1601 0.4963 0.1537 6652TIP3 H276531 0.555 8.350 2.578 -1.1158 0.4382 -1.6293 6653TIP3 OH276532 7.893 6.061 0.881 -0.3492 0.3434 0.1773 6653TIP3 H176533 7.836 6.071 0.956 -1.2409 0.9795 -0.5636 6653TIP3 H276534 7.841 6.013 0.817 0.5334 -0.5511 0.0933 6654TIP3 OH276535 10.044 5.961 8.408 0.0080 0.2703 0.2748 6654TIP3 H176536 10.087 5.995 8.330 -1.0746 1.1986 0.0565 6654TIP3 H276537 9.957 5.933 8.377 -1.3732 2.8700 1.5230 6655TIP3 OH276538 8.983 10.624 11.093 -0.6090 -0.0832 0.1119 6655TIP3 H176539 9.064 10.574 11.101 -1.8164 -2.2063 -0.2135 6655TIP3 H276540 8.947 10.627 11.182 -0.2244 0.8013 0.2454 6656TIP3 OH276541 5.973 11.519 12.149 0.1336 0.1787 0.4609 6656TIP3 H176542 6.058 11.477 12.162 -0.7515 -1.9373 -0.2757 6656TIP3 H276543 5.949 11.552 12.236 2.0381 1.5751 0.5290 6657TIP3 OH276544 11.390 1.795 4.611 -0.4246 0.7173 0.5099 6657TIP3 H176545 11.366 1.722 4.668 0.6018 0.0424 0.1115 6657TIP3 H276546 11.417 1.865 4.670 -0.1449 0.3056 0.8710 6658TIP3 OH276547 1.228 1.680 10.196 -0.1719 0.0647 0.6565 6658TIP3 H176548 1.247 1.621 10.270 1.5686 0.1849 0.3375 6658TIP3 H276549 1.233 1.624 10.119 -0.1819 0.3091 0.4785 6659TIP3 OH276550 0.832 0.530 0.530 0.3813 -0.2220 0.7419 6659TIP3 H176551 0.830 0.618 0.566 1.1701 0.3734 -0.5891 6659TIP3 H276552 0.915 0.526 0.481 0.7511 -1.9653 1.4214 6660TIP3 OH276553 2.773 6.117 11.005 -0.1742 -0.0698 0.2266 6660TIP3 H176554 2.835 6.188 10.984 0.1218 -0.1722 0.7304 6660TIP3 H276555 2.757 6.074 10.922 0.6120 -0.1739 0.1202 6661TIP3 OH276556 4.997 8.991 1.056 -0.2924 0.0676 0.0594 6661TIP3 H176557 5.005 8.954 1.144 -0.6072 1.3110 0.6371 6661TIP3 H276558 4.919 9.046 1.060 -0.1734 0.3308 -0.9309 6662TIP3 OH276559 2.979 10.888 8.436 0.5328 0.8888 0.6863 6662TIP3 H176560 2.984 10.982 8.455 -0.0740 0.9473 0.5893 6662TIP3 H276561 3.011 10.881 8.346 0.4705 1.0166 0.6531 6663TIP3 OH276562 1.761 11.284 11.407 -0.1019 -0.3345 -0.5893 6663TIP3 H176563 1.749 11.246 11.320 -1.2948 -1.0726 -0.1208 6663TIP3 H276564 1.818 11.222 11.452 1.7617 0.7823 -1.2706 6664TIP3 OH276565 3.249 2.384 4.196 0.1824 -0.2004 0.1928 6664TIP3 H176566 3.206 2.394 4.281 -0.7072 -0.7501 -0.1791 6664TIP3 H276567 3.307 2.308 4.207 0.0772 -0.2628 0.3131 6665TIP3 OH276568 3.866 3.618 3.406 0.1915 -0.3563 0.5861 6665TIP3 H176569 3.833 3.530 3.390 0.3996 -0.1981 -0.8860 6665TIP3 H276570 3.787 3.673 3.403 0.3064 -0.2266 -0.9028 6666TIP3 OH276571 0.262 5.055 12.127 -0.0676 0.5570 0.3287 6666TIP3 H176572 0.352 5.050 12.096 0.2579 -0.0790 1.3379 6666TIP3 H276573 0.213 4.996 12.069 0.6728 -1.2267 1.4190 6667TIP3 OH276574 7.602 10.522 11.096 -0.1322 -0.2491 -0.0999 6667TIP3 H176575 7.507 10.523 11.084 -0.1380 -2.6240 -0.7740 6667TIP3 H276576 7.637 10.563 11.016 -0.5286 3.2574 1.3295 6668TIP3 OH276577 1.253 4.491 1.836 0.1539 0.1533 0.3309 6668TIP3 H176578 1.274 4.471 1.745 0.1131 -0.0976 0.3783 6668TIP3 H276579 1.161 4.516 1.834 0.2109 0.3628 0.2692 6669TIP3 OH276580 9.594 11.276 8.480 0.8061 -0.1105 -0.2046 6669TIP3 H176581 9.618 11.254 8.570 -0.2840 -4.0353 -0.6564 6669TIP3 H276582 9.544 11.357 8.486 -0.5501 -1.0507 2.9755 6670TIP3 OH276583 9.486 8.888 1.006 -0.0432 0.6218 0.1657 6670TIP3 H176584 9.406 8.842 1.034 0.1466 0.5373 0.5737 6670TIP3 H276585 9.557 8.840 1.048 0.2001 0.9176 0.0942 6671TIP3 OH276586 10.368 9.109 2.759 0.1922 -0.1692 0.2564 6671TIP3 H176587 10.305 9.042 2.786 -1.1082 0.8727 -0.1368 6671TIP3 H276588 10.340 9.135 2.672 1.1944 0.2974 0.0593 6672TIP3 OH276589 10.787 6.081 11.471 -0.2336 0.1666 0.1921 6672TIP3 H176590 10.831 6.117 11.549 -0.9789 0.1292 0.6341 6672TIP3 H276591 10.742 6.004 11.503 -1.6519 0.8965 0.0089 6673TIP3 OH276592 4.623 9.409 11.418 0.0414 -0.1469 0.0189 6673TIP3 H176593 4.686 9.337 11.423 0.3608 0.0090 -1.3223 6673TIP3 H276594 4.651 9.460 11.342 -0.9780 0.6304 0.1459 6674TIP3 OH276595 7.160 3.559 4.359 0.1698 -0.2780 -0.0883 6674TIP3 H176596 7.187 3.478 4.403 1.2797 0.5217 0.7805 6674TIP3 H276597 7.181 3.628 4.423 -1.0957 0.6645 -0.6601 6675TIP3 OH276598 6.114 3.653 10.225 -0.0474 0.6054 -0.2316 6675TIP3 H176599 6.116 3.576 10.170 -0.1192 0.2291 0.2818 6675TIP3 H276600 6.026 3.689 10.214 -0.1440 0.3879 -0.1681 6676TIP3 OH276601 10.209 9.981 3.999 0.2310 0.3707 0.2536 6676TIP3 H176602 10.273 9.944 4.060 -0.2033 0.2755 0.6619 6676TIP3 H276603 10.125 9.968 4.043 -0.0184 0.9745 -0.0357 6677TIP3 OH276604 1.351 10.231 2.308 -0.5666 0.3888 0.1284 6677TIP3 H176605 1.336 10.146 2.350 -1.2107 1.3107 1.8615 6677TIP3 H276606 1.428 10.216 2.253 -0.1388 -1.1068 1.0483 6678TIP3 OH276607 11.754 9.275 2.238 -0.0506 0.3499 -0.7446 6678TIP3 H176608 11.700 9.335 2.187 -0.2571 1.3668 0.6163 6678TIP3 H276609 11.778 9.206 2.176 -3.5594 -0.6373 -1.2451 6679TIP3 OH276610 7.908 1.951 2.701 0.8738 0.1668 -0.8028 6679TIP3 H176611 7.935 1.974 2.612 0.9516 0.9538 -0.5858 6679TIP3 H276612 7.838 2.013 2.722 1.2462 0.3652 -0.1105 6680TIP3 OH276613 4.654 11.234 9.992 0.0867 0.0752 0.1569 6680TIP3 H176614 4.595 11.300 9.954 -1.6202 -0.3017 1.9851 6680TIP3 H276615 4.684 11.184 9.917 -0.6938 1.2670 -1.0094 6681TIP3 OH276616 1.270 9.738 1.499 -0.6433 -0.5443 0.1327 6681TIP3 H176617 1.324 9.712 1.574 1.2534 0.6532 -0.7603 6681TIP3 H276618 1.247 9.829 1.517 -4.2650 -1.5719 1.5163 6682TIP3 OH276619 3.977 4.089 12.584 -0.2954 0.2560 0.3521 6682TIP3 H176620 3.927 4.014 12.554 -0.9106 0.5589 0.6019 6682TIP3 H276621 4.034 4.111 12.511 0.6440 -1.0862 0.6516 6683TIP3 OH276622 4.402 9.928 12.970 -0.3208 -0.1566 -0.1849 6683TIP3 H176623 4.340 10.000 12.983 2.3649 2.6576 -1.5221 6683TIP3 H276624 4.376 9.888 12.888 -1.8206 -0.7353 0.5438 6684TIP3 OH276625 11.669 8.879 8.841 0.3864 -0.0402 -0.0182 6684TIP3 H176626 11.676 8.928 8.759 1.0911 0.2536 0.2201 6684TIP3 H276627 11.616 8.802 8.817 -0.8263 0.8764 -0.3655 6685TIP3 OH276628 5.626 4.543 11.990 0.2812 -0.4932 0.0468 6685TIP3 H176629 5.549 4.580 12.034 -0.1739 0.7769 -1.7149 6685TIP3 H276630 5.699 4.596 12.020 0.1029 -0.1802 -0.0657 6686TIP3 OH276631 5.562 0.176 11.975 -0.0247 -0.1148 -0.0103 6686TIP3 H176632 5.649 0.216 11.971 -0.6434 1.5201 1.4313 6686TIP3 H276633 5.535 0.188 12.066 -0.6189 -3.2052 0.3168 6687TIP3 OH276634 6.218 3.251 3.004 -0.6975 0.3419 0.0031 6687TIP3 H176635 6.170 3.325 3.042 0.8983 0.1645 2.6022 6687TIP3 H276636 6.215 3.183 3.071 3.0340 0.3110 0.3513 6688TIP3 OH276637 10.903 11.222 9.883 0.1053 0.0952 -0.3283 6688TIP3 H176638 10.839 11.217 9.812 -0.7520 -0.3592 0.4432 6688TIP3 H276639 10.983 11.254 9.842 -0.2096 -0.6871 -1.6044 6689TIP3 OH276640 5.545 2.163 1.433 0.4944 -0.9026 -0.2277 6689TIP3 H176641 5.501 2.160 1.348 0.9812 -0.8979 -0.4807 6689TIP3 H276642 5.638 2.149 1.413 0.4904 -1.9361 0.4008 6690TIP3 OH276643 11.162 1.433 10.117 0.3859 -0.1045 -0.0788 6690TIP3 H176644 11.144 1.402 10.206 -1.2640 -1.6118 -0.8784 6690TIP3 H276645 11.077 1.460 10.083 0.8190 -0.5106 -1.5501 6691TIP3 OH276646 4.154 11.391 4.120 -0.6063 -0.5475 -0.0302 6691TIP3 H176647 4.079 11.407 4.062 -2.0375 0.8894 2.0633 6691TIP3 H276648 4.220 11.352 4.063 -1.7237 1.1447 -2.7150 6692TIP3 OH276649 6.650 5.701 2.608 0.0181 -0.5795 -0.3189 6692TIP3 H176650 6.695 5.617 2.617 0.3303 -0.3715 0.1351 6692TIP3 H276651 6.599 5.710 2.689 -0.7028 -0.7265 -0.7488 6693TIP3 OH276652 2.464 1.343 10.425 -0.0929 -0.5948 0.1585 6693TIP3 H176653 2.372 1.362 10.404 0.3524 -0.4495 -1.8530 6693TIP3 H276654 2.494 1.421 10.472 -1.0298 -0.7348 1.0275 6694TIP3 OH276655 1.117 3.448 2.590 0.0317 0.2329 0.2411 6694TIP3 H176656 1.107 3.360 2.554 -3.1912 1.0342 -1.1613 6694TIP3 H276657 1.079 3.442 2.678 0.3859 0.1147 0.3898 6695TIP3 OH276658 11.701 9.648 2.197 -0.3451 -0.1877 -0.1646 6695TIP3 H176659 11.637 9.586 2.162 -0.6833 0.3011 -0.4176 6695TIP3 H276660 11.728 9.700 2.121 -0.7339 0.5715 0.2027 6696TIP3 OH276661 10.358 2.378 4.439 0.0002 0.1597 -0.8347 6696TIP3 H176662 10.425 2.331 4.388 0.4480 0.7301 -0.7770 6696TIP3 H276663 10.285 2.316 4.444 0.4171 -0.3701 -1.1300 6697TIP3 OH276664 10.078 9.139 2.209 -0.1161 -0.8323 0.4160 6697TIP3 H176665 10.097 9.076 2.279 1.0706 -1.2742 -0.2871 6697TIP3 H276666 10.069 9.222 2.255 2.0913 -0.8523 0.9783 6698TIP3 OH276667 6.654 4.320 11.582 0.3644 0.3793 0.2999 6698TIP3 H176668 6.724 4.340 11.519 1.2921 0.0036 1.1931 6698TIP3 H276669 6.574 4.354 11.540 0.3879 -2.6138 -2.5350 6699TIP3 OH276670 5.366 5.383 0.472 0.4925 0.3317 0.7134 6699TIP3 H176671 5.382 5.292 0.493 0.5228 0.1896 0.1028 6699TIP3 H276672 5.377 5.388 0.377 -1.2051 0.5932 0.4848 6700TIP3 OH276673 1.619 0.324 10.796 0.0658 -0.0892 0.4785 6700TIP3 H176674 1.546 0.361 10.847 -1.4860 -2.5950 0.2268 6700TIP3 H276675 1.626 0.381 10.720 -2.7622 -0.6424 -0.3161 6701TIP3 OH276676 10.680 1.738 2.675 0.3095 -0.3100 0.4946 6701TIP3 H176677 10.596 1.692 2.670 -0.1759 0.5836 0.1117 6701TIP3 H276678 10.725 1.712 2.595 -0.4595 0.7799 -0.3255 6702TIP3 OH276679 5.568 9.806 4.615 0.0201 0.3844 0.4998 6702TIP3 H176680 5.556 9.899 4.597 0.3204 0.3644 0.2048 6702TIP3 H276681 5.516 9.791 4.694 0.4657 0.9352 0.9081 6703TIP3 OH276682 10.522 1.941 2.551 -0.3218 0.1445 -0.2268 6703TIP3 H176683 10.468 1.996 2.608 -0.8777 -0.8705 0.2402 6703TIP3 H276684 10.574 1.887 2.610 -0.4322 -0.4646 -0.6774 6704TIP3 OH276685 4.093 4.373 9.760 -0.0408 0.6019 -0.1412 6704TIP3 H176686 4.042 4.329 9.828 1.9821 -3.1837 -0.8201 6704TIP3 H276687 4.032 4.382 9.686 -0.7511 -0.4371 0.2966 6705TIP3 OH276688 0.291 6.746 4.141 -0.5392 -0.1860 -0.5089 6705TIP3 H176689 0.235 6.797 4.083 -0.2228 -1.1287 -1.6899 6705TIP3 H276690 0.243 6.664 4.155 0.4152 -0.9196 -1.3671 6706TIP3 OH276691 3.604 1.348 9.988 -0.7758 0.1664 -0.0625 6706TIP3 H176692 3.667 1.402 10.035 -0.8104 1.0105 -0.9705 6706TIP3 H276693 3.636 1.258 10.001 1.3908 0.6411 -1.5995 6707TIP3 OH276694 10.118 7.498 9.478 -0.3397 0.1669 -0.3734 6707TIP3 H176695 10.113 7.468 9.387 0.6564 0.0219 -0.3928 6707TIP3 H276696 10.035 7.471 9.517 -0.4013 -0.5909 -1.0037 6708TIP3 OH276697 7.254 7.535 2.544 0.6898 0.1317 0.2371 6708TIP3 H176698 7.256 7.626 2.513 -2.5968 -0.4107 -2.0145 6708TIP3 H276699 7.275 7.483 2.466 -0.8995 -1.0913 0.5849 6709TIP3 OH276700 4.104 4.821 11.372 0.3829 -0.0199 -0.9111 6709TIP3 H176701 4.128 4.896 11.426 -1.9723 -0.2505 0.6117 6709TIP3 H276702 4.068 4.859 11.292 1.4260 0.3881 -1.2015 6710TIP3 OH276703 6.724 1.782 11.748 0.0222 -0.1028 -0.3880 6710TIP3 H176704 6.806 1.829 11.764 0.5987 -1.1243 -0.2233 6710TIP3 H276705 6.722 1.770 11.653 -1.1436 1.9947 -0.6781 6711TIP3 OH276706 11.317 3.681 8.691 -0.5593 -0.1023 0.3744 6711TIP3 H176707 11.296 3.588 8.688 -0.8999 -0.1495 2.6544 6711TIP3 H276708 11.311 3.704 8.783 -1.4877 2.4165 -0.2352 6712TIP3 OH276709 2.996 6.540 10.494 0.3657 -0.0610 0.2396 6712TIP3 H176710 2.991 6.588 10.411 2.7038 -0.9826 -0.4990 6712TIP3 H276711 2.908 6.504 10.506 -0.6138 1.8200 -0.7159 6713TIP3 OH276712 2.737 5.529 4.371 -0.3761 -0.3830 0.0332 6713TIP3 H176713 2.661 5.553 4.317 0.0564 0.8365 -0.0728 6713TIP3 H276714 2.699 5.486 4.447 -1.2089 0.4100 0.0913 6714TIP3 OH276715 10.092 7.256 3.094 0.4279 0.2027 -0.1132 6714TIP3 H176716 10.012 7.260 3.146 0.3841 0.0902 -0.1714 6714TIP3 H276717 10.139 7.179 3.128 1.4487 1.3750 1.2661 6715TIP3 OH276718 1.266 9.926 0.922 -0.0953 0.4432 -0.1382 6715TIP3 H176719 1.215 10.004 0.942 -1.7623 -0.0565 -2.1365 6715TIP3 H276720 1.347 9.959 0.883 0.1810 1.1781 0.9954 6716TIP3 OH276721 0.064 6.668 0.999 -0.1167 -0.2605 0.4845 6716TIP3 H176722 0.131 6.601 0.986 1.2314 1.4130 -2.1211 6716TIP3 H276723 -0.018 6.620 1.004 1.0176 -2.2299 1.3977 6717TIP3 OH276724 8.856 9.354 2.673 0.0629 0.1625 -0.0309 6717TIP3 H176725 8.937 9.379 2.630 -0.9055 -0.0086 -2.0730 6717TIP3 H276726 8.787 9.385 2.615 -1.3488 0.0973 1.5283 6718TIP3 OH276727 3.256 4.966 1.638 -0.2998 -0.0440 -0.1276 6718TIP3 H176728 3.264 4.999 1.728 -0.0195 -3.4168 1.2306 6718TIP3 H276729 3.176 4.914 1.639 -0.4852 0.1556 -1.9670 6719TIP3 OH276730 0.237 0.726 1.048 0.1378 -0.5187 0.4575 6719TIP3 H176731 0.218 0.818 1.032 0.1971 -0.5015 0.4867 6719TIP3 H276732 0.332 0.720 1.049 0.1354 -0.5465 0.6502 6720TIP3 OH276733 6.374 10.487 8.563 0.8925 0.3115 0.0394 6720TIP3 H176734 6.447 10.516 8.617 1.8805 1.1696 -1.6959 6720TIP3 H276735 6.355 10.561 8.506 -1.9677 0.4628 1.0333 6721TIP3 OH276736 0.434 4.445 4.103 0.3874 -0.0353 0.7017 6721TIP3 H176737 0.433 4.438 4.199 -0.9239 0.6806 0.7544 6721TIP3 H276738 0.359 4.393 4.075 0.4715 0.1809 0.0801 6722TIP3 OH276739 6.297 7.195 0.069 -0.1654 -0.3872 -0.0933 6722TIP3 H176740 6.207 7.171 0.050 0.7542 -3.0598 -1.5008 6722TIP3 H276741 6.319 7.259 0.002 -0.6954 -0.4863 -0.3677 6723TIP3 OH276742 6.196 3.395 0.251 0.4942 0.3547 -0.0178 6723TIP3 H176743 6.230 3.375 0.164 1.3307 -0.1387 0.4144 6723TIP3 H276744 6.172 3.311 0.289 1.0691 0.4566 0.6017 6724TIP3 OH276745 4.495 1.303 10.337 -0.5984 0.0540 -0.1000 6724TIP3 H176746 4.579 1.263 10.317 -0.4186 0.0274 0.7080 6724TIP3 H276747 4.441 1.284 10.260 0.0507 -0.1418 -0.5143 6725TIP3 OH276748 10.322 9.333 12.395 -0.0007 -0.8310 0.2514 6725TIP3 H176749 10.299 9.408 12.340 -1.3534 -1.5912 -0.2742 6725TIP3 H276750 10.396 9.292 12.350 -0.8267 -1.2032 -0.8224 6726TIP3 OH276751 4.518 10.268 0.431 -0.0979 0.4191 -0.2927 6726TIP3 H176752 4.479 10.347 0.470 -0.9193 0.6522 -1.5189 6726TIP3 H276753 4.526 10.207 0.504 2.1612 2.1947 1.0555 6727TIP3 OH276754 1.710 8.026 10.572 0.2461 0.4569 0.5874 6727TIP3 H176755 1.756 8.024 10.488 -0.9252 0.5671 -0.0845 6727TIP3 H276756 1.648 8.098 10.564 1.0941 1.3927 2.1011 6728TIP3 OH276757 7.073 10.638 10.319 0.5698 0.8292 1.4731 6728TIP3 H176758 7.165 10.624 10.343 0.5222 -1.1591 0.6998 6728TIP3 H276759 7.071 10.629 10.224 -0.3956 1.1182 1.4512 6729TIP3 OH276760 3.828 0.490 2.370 0.2085 -0.8727 0.1256 6729TIP3 H176761 3.827 0.396 2.355 -0.2410 -0.8674 0.0968 6729TIP3 H276762 3.792 0.527 2.289 -0.8641 -0.7595 0.6453 6730TIP3 OH276763 10.437 7.708 0.620 -0.2801 0.1061 0.4502 6730TIP3 H176764 10.445 7.705 0.524 0.3659 0.5699 0.4859 6730TIP3 H276765 10.509 7.653 0.652 0.8036 1.6058 0.7015 6731TIP3 OH276766 3.628 6.905 12.355 0.0711 0.6093 -0.4600 6731TIP3 H176767 3.578 6.977 12.393 0.8079 0.2827 1.2187 6731TIP3 H276768 3.625 6.921 12.260 -1.7455 1.5120 -0.2927 6732TIP3 OH276769 5.060 8.673 10.719 0.0647 0.3959 -0.3253 6732TIP3 H176770 5.139 8.681 10.773 -0.7696 -0.1078 1.0093 6732TIP3 H276771 5.026 8.762 10.712 -0.3189 0.3417 0.7656 6733TIP3 OH276772 9.433 3.059 3.225 0.5566 -0.1570 0.5842 6733TIP3 H176773 9.525 3.050 3.201 0.1946 1.1214 -1.5143 6733TIP3 H276774 9.430 3.139 3.277 0.3714 1.0777 -1.2415 6734TIP3 OH276775 1.302 5.826 10.137 -0.6441 -0.6828 0.5767 6734TIP3 H176776 1.348 5.876 10.205 -1.2420 -0.9141 1.1736 6734TIP3 H276777 1.269 5.892 10.076 0.6620 -0.5333 0.0142 6735TIP3 OH276778 2.772 5.939 10.025 -0.5496 -0.1873 -0.8319 6735TIP3 H176779 2.719 5.900 10.094 -2.2591 0.9507 -1.4516 6735TIP3 H276780 2.783 6.030 10.051 0.4590 -0.2207 -1.1037 6736TIP3 OH276781 8.871 3.928 12.672 -0.2369 -0.2382 -0.1482 6736TIP3 H176782 8.928 3.929 12.595 -1.3234 -1.3372 -1.0261 6736TIP3 H276783 8.928 3.950 12.745 0.4591 2.8047 -1.4724 6737TIP3 OH276784 0.340 2.427 10.467 -0.0659 0.1154 0.0043 6737TIP3 H176785 0.388 2.440 10.549 0.4605 -2.5999 0.2148 6737TIP3 H276786 0.405 2.393 10.406 -0.8779 0.2085 -0.9379 6738TIP3 OH276787 8.194 0.628 3.096 0.0933 -0.1229 -0.0190 6738TIP3 H176788 8.270 0.602 3.148 0.4770 -0.8941 -0.9331 6738TIP3 H276789 8.193 0.723 3.099 0.4554 -0.1401 0.8923 6739TIP3 OH276790 5.461 11.253 9.746 -0.0332 0.4304 -0.0417 6739TIP3 H176791 5.368 11.230 9.750 -0.1941 1.0695 0.0036 6739TIP3 H276792 5.507 11.174 9.773 -0.6053 0.4292 0.9483 6740TIP3 OH276793 6.971 1.671 2.890 -0.2785 -0.2023 -0.0255 6740TIP3 H176794 6.949 1.580 2.911 0.7440 -0.6928 -1.0005 6740TIP3 H276795 6.936 1.721 2.964 0.8234 -1.5699 1.5003 6741TIP3 OH276796 6.883 11.441 1.962 -0.3610 0.0190 0.0048 6741TIP3 H176797 6.808 11.384 1.946 0.5590 -0.7877 -1.6123 6741TIP3 H276798 6.960 11.386 1.948 0.5790 1.6923 -1.9740 6742TIP3 OH276799 9.808 7.559 2.192 -0.1199 0.2485 -0.3556 6742TIP3 H176800 9.757 7.551 2.272 0.4434 -0.5924 -0.0677 6742TIP3 H276801 9.838 7.470 2.173 1.2564 0.7192 -0.4965 6743TIP3 OH276802 4.245 4.477 0.471 0.1816 0.2691 0.5186 6743TIP3 H176803 4.181 4.471 0.400 -0.2493 0.3790 0.8895 6743TIP3 H276804 4.323 4.516 0.431 1.1771 -2.6988 -0.7042 6744TIP3 OH276805 0.999 5.514 12.911 -0.2887 -0.5468 -0.4375 6744TIP3 H176806 0.928 5.559 12.958 -0.8238 0.0011 -1.7115 6744TIP3 H276807 1.066 5.581 12.899 0.4043 -1.0211 0.6134 6745TIP3 OH276808 6.959 0.220 13.010 0.1940 -0.2559 -0.5342 6745TIP3 H176809 6.925 0.308 13.024 1.9711 0.3409 0.2987 6745TIP3 H276810 7.019 0.205 13.083 -0.1594 -2.2290 -0.5785 6746TIP3 OH276811 7.572 4.696 3.290 -0.1204 0.0226 0.3846 6746TIP3 H176812 7.559 4.603 3.274 0.1177 -0.0753 0.7572 6746TIP3 H276813 7.637 4.723 3.224 -0.9888 0.1671 -0.4301 6747TIP3 OH276814 9.135 10.567 1.490 0.3127 0.3619 -0.5637 6747TIP3 H176815 9.168 10.486 1.529 -1.5909 0.2476 0.9791 6747TIP3 H276816 9.093 10.539 1.409 -0.8765 -0.3418 0.2600 6748TIP3 OH276817 2.871 10.945 2.981 -0.3184 0.4118 0.4354 6748TIP3 H176818 2.868 10.887 3.057 0.4382 -1.1060 -0.6474 6748TIP3 H276819 2.784 10.985 2.978 -0.0150 1.4012 2.7267 6749TIP3 OH276820 2.590 4.094 10.603 -0.1100 0.2562 0.4590 6749TIP3 H176821 2.635 4.161 10.654 0.5486 -0.1890 0.4650 6749TIP3 H276822 2.620 4.011 10.640 0.4520 -0.0729 -0.7124 6750TIP3 OH276823 0.521 4.346 4.402 0.2610 -0.3405 -0.7528 6750TIP3 H176824 0.502 4.257 4.432 -0.8679 -0.6852 -2.3358 6750TIP3 H276825 0.590 4.377 4.460 0.9664 -2.4056 -0.4094 6751TIP3 OH276826 0.373 5.631 10.498 -0.3570 -0.4543 0.5683 6751TIP3 H176827 0.321 5.620 10.578 -0.3241 -0.2594 0.6159 6751TIP3 H276828 0.462 5.647 10.529 -0.3461 -0.3652 0.4931 6752TIP3 OH276829 4.363 9.651 10.941 -0.5811 0.1471 -0.3581 6752TIP3 H176830 4.397 9.652 11.030 2.3121 -2.1733 -1.2841 6752TIP3 H276831 4.401 9.728 10.900 -1.0601 0.6348 0.0910 6753TIP3 OH276832 2.433 1.967 2.951 -1.0960 -0.4653 0.1627 6753TIP3 H176833 2.500 2.033 2.931 -0.9150 -0.1828 1.5723 6753TIP3 H276834 2.414 1.980 3.044 -1.5591 -1.9528 0.3042 6754TIP3 OH276835 11.160 6.879 11.405 0.4545 0.6734 0.1530 6754TIP3 H176836 11.133 6.814 11.339 -1.0755 -0.3505 1.7188 6754TIP3 H276837 11.197 6.827 11.476 3.1031 1.8253 -0.2641 6755TIP3 OH276838 9.416 5.897 10.587 -0.0091 0.0844 -0.3211 6755TIP3 H176839 9.354 5.837 10.547 0.9215 -2.0563 1.2407 6755TIP3 H276840 9.474 5.924 10.515 -2.3780 1.8028 -1.7090 6756TIP3 OH276841 5.982 7.032 11.635 0.0956 -0.5450 0.3115 6756TIP3 H176842 5.905 6.978 11.616 0.2054 -0.6690 0.2187 6756TIP3 H276843 5.983 7.040 11.730 0.4228 -1.2080 0.3649 6757TIP3 OH276844 11.095 11.272 2.742 0.0006 -0.0675 -0.1532 6757TIP3 H176845 11.145 11.241 2.817 -1.5720 -1.2601 0.4452 6757TIP3 H276846 11.145 11.347 2.710 1.8617 -0.8573 0.7329 6758TIP3 OH276847 0.996 1.315 0.639 0.4569 0.0755 0.4392 6758TIP3 H176848 1.046 1.233 0.637 0.1174 -0.1289 0.2817 6758TIP3 H276849 1.037 1.370 0.573 0.6967 0.0400 0.5563 6759TIP3 OH276850 10.978 1.982 1.911 0.3050 0.6105 -0.2318 6759TIP3 H176851 11.073 1.984 1.905 0.3370 0.8372 0.2499 6759TIP3 H276852 10.947 1.991 1.821 0.7369 0.6663 -0.3744 6760TIP3 OH276853 6.854 7.012 3.224 0.0384 0.0700 0.2067 6760TIP3 H176854 6.826 7.064 3.300 -1.1170 -1.1618 0.6514 6760TIP3 H276855 6.776 7.007 3.169 0.1085 -1.2742 0.2155 6761TIP3 OH276856 9.355 3.444 2.558 -0.6744 -0.2374 -0.2705 6761TIP3 H176857 9.301 3.523 2.549 -1.0929 -0.4136 0.6631 6761TIP3 H276858 9.444 3.478 2.572 -0.9323 0.0770 0.6368 6762TIP3 OH276859 11.385 9.809 2.357 -0.0235 -0.7036 -0.2899 6762TIP3 H176860 11.394 9.718 2.329 -0.0406 -0.4774 -1.0811 6762TIP3 H276861 11.347 9.805 2.444 1.1056 -1.4865 0.1841 6763TIP3 OH276862 10.108 3.881 8.441 -0.0038 -0.3698 -0.0377 6763TIP3 H176863 10.179 3.872 8.505 0.1610 6.3558 1.3986 6763TIP3 H276864 10.029 3.854 8.488 0.7823 -1.8453 0.5151 6764TIP3 OH276865 10.435 9.221 11.767 -0.3810 0.1754 0.4004 6764TIP3 H176866 10.356 9.188 11.809 0.0631 -2.1586 -0.4178 6764TIP3 H276867 10.412 9.308 11.736 -2.6873 -0.4819 0.0954 6765TIP3 OH276868 0.875 11.385 4.030 -0.2158 0.1227 -0.0899 6765TIP3 H176869 0.903 11.301 4.067 0.0152 1.1901 2.3183 6765TIP3 H276870 0.932 11.450 4.072 -1.5729 1.6629 -0.5184 6766TIP3 OH276871 1.304 1.334 0.866 0.2943 0.1171 -0.4483 6766TIP3 H176872 1.279 1.248 0.898 -0.5703 0.7349 0.6149 6766TIP3 H276873 1.232 1.391 0.893 1.0124 1.2289 -0.8217 6767TIP3 OH276874 3.230 1.974 12.646 0.1214 0.1961 -0.1005 6767TIP3 H176875 3.232 2.021 12.729 0.0168 -0.9760 0.5884 6767TIP3 H276876 3.161 1.909 12.657 2.2870 -2.2114 0.1922 6768TIP3 OH276877 8.657 6.258 11.117 -0.2355 -0.4027 0.0077 6768TIP3 H176878 8.704 6.318 11.059 -2.4880 0.9417 -0.5426 6768TIP3 H276879 8.686 6.281 11.205 0.7134 -0.1864 -0.3436 6769TIP3 OH276880 10.832 9.570 3.096 0.3725 -0.4515 0.0090 6769TIP3 H176881 10.910 9.626 3.105 0.0264 0.2266 -1.0384 6769TIP3 H276882 10.836 9.512 3.172 1.9602 -0.4985 -0.0631 6770TIP3 OH276883 11.476 10.984 11.330 -0.2344 -0.3455 -0.0490 6770TIP3 H176884 11.440 10.983 11.419 1.2602 0.0241 0.6019 6770TIP3 H276885 11.548 10.921 11.333 -0.6198 -0.8577 -1.2123 6771TIP3 OH276886 2.309 1.442 10.076 0.0858 0.2167 0.4683 6771TIP3 H176887 2.350 1.514 10.028 -0.3384 0.1667 0.0283 6771TIP3 H276888 2.227 1.425 10.029 -0.5044 0.3993 1.4081 6772TIP3 OH276889 10.260 5.895 7.573 0.0602 -0.1523 -0.5473 6772TIP3 H176890 10.215 5.832 7.630 1.9979 0.0053 1.2964 6772TIP3 H276891 10.346 5.856 7.558 -0.0068 0.3548 -2.5182 6773TIP3 OH276892 10.039 3.773 0.324 0.1348 -0.3860 0.2019 6773TIP3 H176893 10.035 3.710 0.252 -0.9240 -1.4990 1.1792 6773TIP3 H276894 9.977 3.841 0.300 -0.0692 -0.6483 -0.0214 6774TIP3 OH276895 10.525 7.102 10.547 -0.6647 -0.1605 0.4206 6774TIP3 H176896 10.619 7.099 10.531 -0.7219 -1.1556 0.2345 6774TIP3 H276897 10.489 7.033 10.491 -1.5069 0.2181 0.4855 6775TIP3 OH276898 4.925 10.796 1.518 -0.7463 -0.1545 0.3005 6775TIP3 H176899 4.918 10.863 1.449 -3.2657 2.7258 3.0178 6775TIP3 H276900 4.998 10.827 1.573 -0.4439 -0.9629 0.3587 6776TIP3 OH276901 2.139 0.326 8.031 -0.6712 0.1177 0.6541 6776TIP3 H176902 2.210 0.387 8.050 -1.0317 0.1669 1.9076 6776TIP3 H276903 2.066 0.381 8.001 0.1214 -0.0138 -1.7464 6777TIP3 OH276904 4.672 7.749 0.612 0.1680 -0.0548 -0.1938 6777TIP3 H176905 4.712 7.793 0.687 -1.1769 0.7726 0.0846 6777TIP3 H276906 4.743 7.740 0.548 1.4249 -1.1303 1.3014 6778TIP3 OH276907 4.189 10.707 12.790 -0.3196 0.3675 0.1760 6778TIP3 H176908 4.221 10.774 12.730 -0.8092 -0.2052 -0.7415 6778TIP3 H276909 4.242 10.719 12.869 0.5463 0.9430 -0.4656 6779TIP3 OH276910 7.642 11.476 11.793 0.5672 0.4326 0.4446 6779TIP3 H176911 7.724 11.451 11.836 0.7473 0.7203 0.2690 6779TIP3 H276912 7.659 11.562 11.755 0.0480 0.6818 0.7679 6780TIP3 OH276913 3.106 8.788 2.486 -0.0282 0.4864 0.7140 6780TIP3 H176914 3.058 8.821 2.563 0.2781 1.7210 0.3855 6780TIP3 H276915 3.196 8.776 2.517 0.5407 2.7929 0.0945 6781TIP3 OH276916 10.610 8.886 9.543 0.1790 0.3555 0.1867 6781TIP3 H176917 10.626 8.911 9.633 -0.1775 1.3592 -0.0202 6781TIP3 H276918 10.515 8.885 9.534 0.2002 -0.3108 -0.0243 6782TIP3 OH276919 9.257 3.463 11.530 -0.1335 0.4632 0.1175 6782TIP3 H176920 9.174 3.418 11.543 -0.0052 0.5087 1.2707 6782TIP3 H276921 9.233 3.556 11.523 -0.1917 0.4796 0.4826 6783TIP3 OH276922 7.710 1.238 10.260 0.4589 -0.0188 -0.2787 6783TIP3 H176923 7.740 1.240 10.351 1.6717 -0.9087 -0.6237 6783TIP3 H276924 7.617 1.219 10.265 0.6444 -0.7090 0.7719 6784TIP3 OH276925 5.622 0.373 11.119 0.0196 0.4241 -0.0560 6784TIP3 H176926 5.644 0.321 11.196 0.7619 1.7425 0.6730 6784TIP3 H276927 5.629 0.464 11.149 0.0890 0.9688 -1.6191 6785TIP3 OH276928 7.832 4.687 3.989 0.1860 -0.5994 -0.6956 6785TIP3 H176929 7.835 4.663 4.081 1.5755 0.4472 -0.4465 6785TIP3 H276930 7.759 4.636 3.954 -0.5713 -0.7755 1.0366 6786TIP3 OH276931 8.990 3.687 7.877 -0.3465 0.0036 0.3990 6786TIP3 H176932 8.989 3.771 7.831 -0.4249 0.0308 0.4494 6786TIP3 H276933 9.059 3.697 7.943 1.0156 -0.6636 -0.8639 6787TIP3 OH276934 4.966 0.054 12.258 0.2643 -0.4589 0.2224 6787TIP3 H176935 4.961 0.083 12.167 -1.1692 0.9170 0.6969 6787TIP3 H276936 4.888 0.001 12.271 -0.4221 0.7201 1.0752 6788TIP3 OH276937 8.331 9.106 11.421 -0.1520 -0.3953 0.4315 6788TIP3 H176938 8.339 9.103 11.516 -1.0491 -0.2154 0.5277 6788TIP3 H276939 8.259 9.168 11.405 -1.4943 -2.0246 -0.2507 6789TIP3 OH276940 10.280 9.534 10.046 -0.6117 -0.2317 -0.4400 6789TIP3 H176941 10.235 9.479 10.110 0.3691 -2.8274 -1.8565 6789TIP3 H276942 10.340 9.475 10.001 2.9257 2.6443 0.0725 6790TIP3 OH276943 11.126 9.846 4.983 0.1496 0.6174 -0.1725 6790TIP3 H176944 11.127 9.941 4.970 -0.2024 0.7725 0.8355 6790TIP3 H276945 11.033 9.824 4.991 0.2671 0.3772 0.7460 6791TIP3 OH276946 3.709 1.746 0.191 -0.0524 0.1517 0.2744 6791TIP3 H176947 3.634 1.689 0.208 0.8612 -0.7098 1.5451 6791TIP3 H276948 3.750 1.710 0.112 -1.7856 1.5455 -1.3856 6792TIP3 OH276949 0.541 8.197 11.609 -0.4739 0.2401 0.3634 6792TIP3 H176950 0.605 8.263 11.583 1.7054 -1.9559 -0.2806 6792TIP3 H276951 0.479 8.194 11.536 1.1578 -0.4469 -1.0901 6793TIP3 OH276952 1.984 1.057 10.585 -0.2996 0.5130 0.3575 6793TIP3 H176953 2.039 1.067 10.507 0.5455 0.5897 0.9619 6793TIP3 H276954 2.001 0.968 10.615 -2.0423 -0.1969 -0.5991 6794TIP3 OH276955 9.111 9.724 11.999 -0.2202 0.1076 0.0976 6794TIP3 H176956 9.097 9.680 11.916 -2.4112 0.5528 0.1689 6794TIP3 H276957 9.135 9.655 12.060 1.9767 -0.1562 -0.9513 6795TIP3 OH276958 0.403 3.581 11.652 -0.4768 -0.1317 -0.6102 6795TIP3 H176959 0.310 3.577 11.630 -0.2829 -0.2071 -1.4710 6795TIP3 H276960 0.422 3.494 11.687 -1.3264 0.7309 2.2320 6796TIP3 OH276961 9.754 3.169 12.039 0.1969 0.4447 -0.0282 6796TIP3 H176962 9.754 3.260 12.070 -0.8746 0.2506 0.6155 6796TIP3 H276963 9.683 3.166 11.976 -1.4116 -0.4735 1.7285 6797TIP3 OH276964 0.194 11.265 8.386 0.4927 0.1027 0.1663 6797TIP3 H176965 0.167 11.176 8.408 -0.6848 0.2868 -0.4441 6797TIP3 H276966 0.133 11.321 8.434 -0.2095 0.5322 -1.1846 6798TIP3 OH276967 0.793 6.478 10.462 -0.4351 -0.4151 -0.3203 6798TIP3 H176968 0.833 6.547 10.409 -1.3109 0.6930 0.4037 6798TIP3 H276969 0.830 6.491 10.549 -0.0123 -1.3800 -0.3441 6799TIP3 OH276970 1.824 11.706 8.230 0.9118 0.3158 0.4205 6799TIP3 H176971 1.898 11.748 8.188 0.1532 2.1523 0.8114 6799TIP3 H276972 1.775 11.666 8.158 1.9616 -0.4308 0.1029 6800TIP3 OH276973 5.091 8.084 2.678 0.2641 -0.1595 0.6997 6800TIP3 H176974 5.071 8.172 2.710 0.5620 -0.7120 2.5165 6800TIP3 H276975 5.007 8.039 2.676 0.1297 0.1093 -0.1112 6801TIP3 OH276976 5.094 5.548 8.522 0.4417 0.3702 -0.7055 6801TIP3 H176977 5.163 5.512 8.578 0.4942 1.9500 0.3053 6801TIP3 H276978 5.027 5.578 8.583 -0.0737 0.9773 -1.5469 6802TIP3 OH276979 7.142 1.963 9.704 -0.1997 -0.3364 0.4502 6802TIP3 H176980 7.049 1.961 9.724 -0.3440 0.6972 -0.0579 6802TIP3 H276981 7.172 1.874 9.720 -1.3684 -0.7920 0.1850 6803TIP3 OH276982 4.069 8.575 12.937 0.1800 -0.0132 -0.8348 6803TIP3 H176983 4.028 8.635 12.875 1.9282 0.9250 -1.1331 6803TIP3 H276984 4.044 8.609 13.023 0.3248 0.5571 -1.0115 6804TIP3 OH276985 7.410 4.503 2.545 -0.4707 0.5407 0.5332 6804TIP3 H176986 7.354 4.493 2.622 0.0537 -1.1312 0.7251 6804TIP3 H276987 7.441 4.415 2.526 -0.2646 0.9827 -1.3648 6805TIP3 OH276988 3.997 9.227 3.537 -0.1986 0.1117 -0.2908 6805TIP3 H176989 3.955 9.177 3.467 0.2687 2.0553 -2.0476 6805TIP3 H276990 4.074 9.175 3.560 -0.8214 -0.9774 -0.5895 6806TIP3 OH276991 7.449 6.266 3.571 0.4808 0.6244 0.1238 6806TIP3 H176992 7.384 6.265 3.642 0.8082 -2.6453 0.5132 6806TIP3 H276993 7.427 6.344 3.520 -4.1036 -0.4744 -0.0576 6807TIP3 OH276994 0.584 9.390 12.937 -0.3290 0.0332 0.5728 6807TIP3 H176995 0.498 9.423 12.963 -0.9371 0.1574 -1.4462 6807TIP3 H276996 0.618 9.456 12.877 -0.8957 -2.1002 -2.3087 6808TIP3 OH276997 7.956 8.339 3.403 1.0508 -0.1086 -0.5928 6808TIP3 H176998 7.996 8.394 3.336 1.6108 -1.3500 -1.3121 6808TIP3 H276999 7.886 8.292 3.357 -0.7871 1.4489 0.4702 6809TIP3 OH277000 0.631 7.187 10.515 -0.0225 -0.6967 0.1140 6809TIP3 H177001 0.725 7.169 10.504 0.2415 0.7891 -0.2808 6809TIP3 H277002 0.626 7.247 10.589 -0.9054 -2.4780 1.5957 6810TIP3 OH277003 1.356 7.062 1.824 -0.1239 -0.3644 -0.5747 6810TIP3 H177004 1.341 7.147 1.782 1.2272 0.8096 1.1718 6810TIP3 H277005 1.283 7.053 1.886 -0.5618 -0.7536 -1.1375 6811TIP3 OH277006 2.419 7.473 9.386 0.2986 -0.3003 -0.6135 6811TIP3 H177007 2.397 7.449 9.476 0.5089 0.3197 -0.3974 6811TIP3 H277008 2.394 7.396 9.335 -1.2708 -0.0861 -0.2241 6812TIP3 OH277009 2.661 2.310 1.318 0.2115 -0.4348 0.7608 6812TIP3 H177010 2.689 2.220 1.305 -0.3243 -0.6662 1.1796 6812TIP3 H277011 2.591 2.323 1.255 0.0760 -0.4147 0.9133 6813TIP3 OH277012 6.810 2.256 3.895 -0.2083 0.6527 -0.2770 6813TIP3 H177013 6.776 2.186 3.950 -0.8915 0.4633 -0.9310 6813TIP3 H277014 6.814 2.218 3.807 1.3832 0.7682 -0.2975 6814TIP3 OH277015 4.025 4.529 12.023 -0.3019 -0.2091 -0.6219 6814TIP3 H177016 4.023 4.492 11.935 0.5249 -0.5724 -0.5011 6814TIP3 H277017 4.017 4.454 12.081 -2.6112 0.1680 -0.3535 6815TIP3 OH277018 0.450 5.994 3.278 -0.6050 -0.4486 0.0719 6815TIP3 H177019 0.541 6.008 3.303 -0.4419 -0.3175 -0.5896 6815TIP3 H277020 0.454 5.940 3.199 -1.0585 0.5118 -0.6280 6816TIP3 OH277021 5.193 1.889 0.750 -0.1468 -0.2634 -0.0285 6816TIP3 H177022 5.236 1.906 0.834 -0.5038 1.7344 -0.2137 6816TIP3 H277023 5.103 1.920 0.762 -0.5196 -1.0072 -0.8049 6817TIP3 OH277024 8.755 2.948 10.614 -0.2194 -0.2115 0.2418 6817TIP3 H177025 8.731 3.031 10.572 -0.0605 -0.0493 0.4659 6817TIP3 H277026 8.671 2.905 10.632 -0.3856 0.4980 1.3114 6818TIP3 OH277027 6.376 7.310 12.954 -0.1362 -0.1818 0.0797 6818TIP3 H177028 6.339 7.393 12.987 0.0075 0.8727 -2.2318 6818TIP3 H277029 6.330 7.294 12.872 2.5009 -0.3127 -1.4908 6819TIP3 OH277030 0.858 9.001 11.297 -0.3771 -0.2198 -0.1233 6819TIP3 H177031 0.918 9.006 11.222 -0.5276 1.5390 -0.1545 6819TIP3 H277032 0.779 9.047 11.268 -0.9240 -0.6226 0.6861 6820TIP3 OH277033 5.184 8.963 1.775 -0.5291 0.2593 0.3765 6820TIP3 H177034 5.204 8.959 1.681 -0.7698 -0.1686 0.3407 6820TIP3 H277035 5.241 8.897 1.814 1.9703 2.5800 0.9887 6821TIP3 OH277036 4.779 3.403 2.627 0.5596 0.6870 0.4725 6821TIP3 H177037 4.794 3.326 2.573 0.2394 -0.2052 1.6308 6821TIP3 H277038 4.812 3.476 2.573 -2.9146 0.3763 -2.4824 6822TIP3 OH277039 3.514 2.535 9.545 -0.0981 -0.1793 0.2758 6822TIP3 H177040 3.538 2.617 9.501 -1.7162 1.1276 1.6996 6822TIP3 H277041 3.586 2.520 9.607 -1.0360 1.6652 1.8904 6823TIP3 OH277042 10.219 5.141 9.186 -0.0849 0.5115 -0.6588 6823TIP3 H177043 10.143 5.171 9.136 -2.1904 -2.3243 0.5807 6823TIP3 H277044 10.235 5.211 9.248 -1.1387 1.5576 -1.5091 6824TIP3 OH277045 2.398 9.441 0.070 0.7015 -0.4597 0.0495 6824TIP3 H177046 2.306 9.469 0.076 0.4062 -1.3853 0.1213 6824TIP3 H277047 2.405 9.399 -0.016 1.0323 -0.4623 0.0764 6825TIP3 OH277048 1.651 2.844 11.643 -0.5845 -0.3487 0.1367 6825TIP3 H177049 1.707 2.885 11.709 -0.7933 0.2869 -0.0640 6825TIP3 H277050 1.595 2.785 11.692 -1.0094 0.4150 0.5938 6826TIP3 OH277051 0.404 9.947 10.752 -0.1114 0.4540 -0.3838 6826TIP3 H177052 0.458 10.025 10.739 -0.4825 0.8334 0.2973 6826TIP3 H277053 0.466 9.879 10.778 0.1933 0.5697 -0.8060 6827TIP3 OH277054 3.954 5.368 10.195 0.5197 -0.3911 -0.0943 6827TIP3 H177055 3.908 5.452 10.187 -1.7977 -1.1787 3.1653 6827TIP3 H277056 3.906 5.309 10.137 0.3732 -0.1354 -0.2387 6828TIP3 OH277057 10.669 2.833 12.484 -0.3181 -0.0044 0.4439 6828TIP3 H177058 10.720 2.771 12.433 -0.7130 -0.2855 0.3882 6828TIP3 H277059 10.579 2.821 12.454 -0.3309 0.9668 0.0532 6829TIP3 OH277060 7.945 2.743 9.968 -0.0519 -0.5716 0.4994 6829TIP3 H177061 7.937 2.736 10.064 -0.5972 -0.2620 0.4791 6829TIP3 H277062 7.994 2.824 9.955 0.3584 -0.8133 0.5260 6830TIP3 OH277063 5.673 11.702 11.832 -0.1197 0.0087 -0.6863 6830TIP3 H177064 5.595 11.730 11.879 -0.4619 -1.2019 -0.4926 6830TIP3 H277065 5.640 11.660 11.753 0.1973 -1.8437 0.0875 6831TIP3 OH277066 0.407 8.015 11.102 0.0413 0.0316 -0.1974 6831TIP3 H177067 0.350 7.975 11.037 -0.2561 -1.3148 0.8422 6831TIP3 H277068 0.475 8.059 11.051 -0.2386 -0.9011 -1.4030 6832TIP3 OH277069 0.798 1.607 10.790 0.0557 -0.0751 -0.2035 6832TIP3 H177070 0.874 1.581 10.842 -1.0572 1.0074 2.1063 6832TIP3 H277071 0.757 1.524 10.764 0.6877 -0.6600 0.6072 6833TIP3 OH277072 7.358 6.138 1.834 -0.3496 0.7596 0.2776 6833TIP3 H177073 7.312 6.086 1.901 -0.4052 1.1907 0.5769 6833TIP3 H277074 7.449 6.109 1.840 -0.8719 -1.6827 -1.7805 6834TIP3 OH277075 0.612 11.295 0.690 0.8937 -0.4520 -0.0739 6834TIP3 H177076 0.595 11.367 0.750 -0.6092 -0.5573 -0.3559 6834TIP3 H277077 0.706 11.276 0.703 0.7108 -0.2621 1.9873 6835TIP3 OH277078 10.453 2.598 4.305 -0.2315 -0.1555 0.2167 6835TIP3 H177079 10.511 2.640 4.369 -0.3675 -0.0479 0.2726 6835TIP3 H277080 10.442 2.509 4.337 0.6039 -0.4378 -0.2692 6836TIP3 OH277081 2.668 5.350 0.975 0.3451 0.0099 -0.1078 6836TIP3 H177082 2.627 5.303 0.903 0.8293 0.4079 -0.6528 6836TIP3 H277083 2.761 5.353 0.953 0.6651 -0.7606 1.0414 6837TIP3 OH277084 6.730 10.265 1.685 -0.5181 -0.3492 -0.9740 6837TIP3 H177085 6.648 10.314 1.698 -0.4159 0.2223 -2.2316 6837TIP3 H277086 6.724 10.191 1.744 -0.2414 1.6865 1.7897 6838TIP3 OH277087 2.640 3.583 2.963 0.1318 -0.1608 0.1778 6838TIP3 H177088 2.557 3.624 2.938 0.3175 0.0809 -0.0429 6838TIP3 H277089 2.616 3.494 2.987 -0.2532 0.0287 0.5106 6839TIP3 OH277090 5.993 11.321 11.382 -0.2955 -0.0861 0.0116 6839TIP3 H177091 5.941 11.323 11.462 0.0465 1.1618 0.2155 6839TIP3 H277092 6.052 11.246 11.394 0.0594 0.3629 1.1222 6840TIP3 OH277093 10.290 6.143 0.304 -0.7666 -0.2342 -0.1561 6840TIP3 H177094 10.245 6.062 0.326 -0.1083 -0.2832 1.0672 6840TIP3 H277095 10.299 6.140 0.209 -1.5195 -1.1748 -0.2144 6841TIP3 OH277096 1.066 7.097 1.205 0.0744 -0.5520 -0.0753 6841TIP3 H177097 0.971 7.091 1.199 0.0263 -0.3845 0.5054 6841TIP3 H277098 1.094 7.107 1.114 -0.5909 1.0414 -0.1489 6842TIP3 OH277099 3.235 2.321 11.556 0.0410 0.1591 0.1242 6842TIP3 H177100 3.229 2.237 11.601 -1.8852 -0.8089 -1.7391 6842TIP3 H277101 3.328 2.332 11.536 0.3439 -1.4417 0.5449 6843TIP3 OH277102 4.747 10.446 0.971 -0.2808 -0.0780 0.7511 6843TIP3 H177103 4.777 10.401 0.892 0.7777 1.4114 0.2632 6843TIP3 H277104 4.827 10.482 1.010 -1.0906 1.5845 0.9710 6844TIP3 OH277105 5.467 8.155 4.831 -0.9431 -0.5547 -0.3617 6844TIP3 H177106 5.483 8.243 4.864 0.2654 -0.5803 -0.8396 6844TIP3 H277107 5.463 8.100 4.909 -2.0282 -0.0514 -0.0388 6845TIP3 OH277108 3.085 4.267 1.986 -0.3900 -0.3690 -0.3085 6845TIP3 H177109 3.134 4.191 1.954 -0.5314 -0.2372 -0.8594 6845TIP3 H277110 2.995 4.250 1.957 -1.0419 -1.4016 2.0847 6846TIP3 OH277111 9.506 2.203 10.722 0.0192 -0.1530 -0.7942 6846TIP3 H177112 9.520 2.296 10.708 -2.2454 0.3629 -0.1884 6846TIP3 H277113 9.593 2.165 10.725 0.9804 1.8657 -1.5488 6847TIP3 OH277114 6.436 10.922 9.983 -0.0293 0.6590 0.3162 6847TIP3 H177115 6.435 10.889 9.893 -1.9088 -0.6196 0.7374 6847TIP3 H277116 6.346 10.907 10.015 0.3941 1.7474 2.1652 6848TIP3 OH277117 8.180 1.593 2.091 0.0950 -0.0610 0.6039 6848TIP3 H177118 8.198 1.648 2.168 1.9227 -0.7448 0.7197 6848TIP3 H277119 8.267 1.568 2.059 -0.5162 1.2872 -2.5162 6849TIP3 OH277120 11.736 1.867 12.894 0.1063 -0.1933 -0.5251 6849TIP3 H177121 11.763 1.899 12.980 -0.2808 -0.7291 -0.2012 6849TIP3 H277122 11.689 1.941 12.855 -0.1571 -0.1176 -0.0730 6850TIP3 OH277123 0.968 1.323 11.102 -0.1440 0.1709 0.0234 6850TIP3 H177124 0.923 1.283 11.176 0.5182 -1.3101 -0.3360 6850TIP3 H277125 1.011 1.400 11.140 -1.2740 0.4582 0.7809 6851TIP3 OH277126 5.461 8.849 3.195 0.2748 0.2842 -0.7340 6851TIP3 H177127 5.453 8.876 3.287 -0.7030 1.8500 -1.2420 6851TIP3 H277128 5.506 8.922 3.153 0.2067 -0.1682 -1.6200 6852TIP3 OH277129 5.004 6.593 10.990 0.3127 -0.2958 0.5916 6852TIP3 H177130 5.012 6.612 11.084 -0.8540 3.1065 0.1590 6852TIP3 H277131 4.910 6.595 10.973 0.5718 2.1493 -1.0367 6853TIP3 OH277132 10.421 4.035 13.019 -0.0915 0.1863 0.2327 6853TIP3 H177133 10.396 4.126 13.006 0.4510 0.2001 -0.9045 6853TIP3 H277134 10.517 4.036 13.011 -0.1015 -0.5139 -0.0265 6854TIP3 OH277135 3.943 1.600 11.774 0.3066 -0.1844 0.1205 6854TIP3 H177136 3.997 1.548 11.715 1.3522 0.9154 0.0768 6854TIP3 H277137 3.969 1.573 11.862 0.0434 -0.5183 0.1006 6855TIP3 OH277138 1.098 11.716 8.753 0.0069 0.2364 0.3359 6855TIP3 H177139 1.098 11.621 8.766 1.1072 0.0988 -0.4972 6855TIP3 H277140 1.084 11.752 8.841 2.9740 -0.6764 1.3354 6856TIP3 OH277141 5.404 5.995 4.648 0.6794 -0.4113 0.0093 6856TIP3 H177142 5.316 5.960 4.637 0.5005 -0.1332 0.5174 6856TIP3 H277143 5.412 6.061 4.579 0.6235 -0.6975 -0.2693 6857TIP3 OH277144 3.892 8.231 10.580 -0.4905 -0.5236 -0.1002 6857TIP3 H177145 3.974 8.205 10.623 0.0259 -0.5399 -1.0755 6857TIP3 H277146 3.827 8.170 10.613 -0.0833 -0.6241 0.5501 6858TIP3 OH277147 1.975 2.874 8.878 -0.0634 0.5300 -0.1770 6858TIP3 H177148 2.061 2.858 8.916 -1.1530 0.1959 2.3529 6858TIP3 H277149 1.945 2.787 8.849 0.0316 0.4767 -0.1146 6859TIP3 OH277150 10.008 2.928 12.780 0.2666 0.2741 0.5801 6859TIP3 H177151 9.913 2.929 12.796 -0.2227 0.2872 -1.9477 6859TIP3 H277152 10.034 2.837 12.798 -0.2548 0.2195 1.0957 6860TIP3 OH277153 2.364 3.258 11.478 0.0881 0.1289 0.0272 6860TIP3 H177154 2.348 3.259 11.384 0.2709 -0.9522 -0.0295 6860TIP3 H277155 2.449 3.215 11.488 -0.2035 -0.3036 0.7129 6861TIP3 OH277156 0.292 8.396 2.873 0.2567 0.2777 -0.3750 6861TIP3 H177157 0.314 8.303 2.866 0.1531 0.3691 -3.8978 6861TIP3 H277158 0.247 8.404 2.957 -0.8531 -3.1313 -0.5034 6862TIP3 OH277159 5.702 4.927 10.301 -0.4581 0.3128 0.1545 6862TIP3 H177160 5.716 4.982 10.224 -0.7655 0.8983 0.5125 6862TIP3 H277161 5.638 4.862 10.271 1.0960 -0.8808 -0.7522 6863TIP3 OH277162 2.004 10.661 9.968 0.1689 0.3092 0.7890 6863TIP3 H177163 2.060 10.583 9.974 -0.1907 -0.2179 -1.7535 6863TIP3 H277164 2.064 10.732 9.945 0.1871 0.3651 1.0020 6864TIP3 OH277165 9.730 9.175 2.132 -0.4271 0.0639 -0.6691 6864TIP3 H177166 9.801 9.236 2.149 -0.9523 0.5500 -0.1937 6864TIP3 H277167 9.689 9.208 2.052 -1.2730 0.8647 0.0847 6865TIP3 OH277168 10.503 9.271 9.931 0.1915 -0.3002 -0.1214 6865TIP3 H177169 10.566 9.292 10.000 2.0874 -1.3494 -1.4142 6865TIP3 H277170 10.492 9.176 9.937 1.4413 -0.6386 -1.9867 6866TIP3 OH277171 1.281 2.030 3.641 -0.3087 0.2874 0.3345 6866TIP3 H177172 1.347 1.981 3.592 0.3994 0.8346 0.7272 6866TIP3 H277173 1.291 2.000 3.731 1.1828 2.1998 0.8719 6867TIP3 OH277174 0.373 4.919 8.799 -0.2739 -0.5363 0.6125 6867TIP3 H177175 0.348 4.899 8.889 -1.2664 1.6861 0.9014 6867TIP3 H277176 0.467 4.936 8.804 -0.1990 -1.0571 1.0893 6868TIP3 OH277177 8.604 3.405 9.697 -0.3201 0.1829 -0.5276 6868TIP3 H177178 8.562 3.394 9.782 -0.4951 0.5697 -0.5626 6868TIP3 H277179 8.694 3.430 9.718 -0.1781 -0.3826 -0.4556 6869TIP3 OH277180 2.342 11.454 12.012 0.1649 -0.3959 -0.7265 6869TIP3 H177181 2.346 11.407 11.929 -3.8095 0.4091 -1.5997 6869TIP3 H277182 2.318 11.543 11.988 -0.1031 0.1046 1.2335 6870TIP3 OH277183 0.153 8.511 4.293 -0.1205 0.3849 -0.0912 6870TIP3 H177184 0.194 8.597 4.291 -1.6482 1.1346 -0.4488 6870TIP3 H277185 0.147 8.490 4.386 -0.3762 0.9948 0.0375 6871TIP3 OH277186 11.369 8.246 1.192 0.5968 -0.0156 0.4050 6871TIP3 H177187 11.388 8.337 1.212 -0.1367 1.0913 -3.2244 6871TIP3 H277188 11.276 8.245 1.172 1.2504 -0.6610 -3.2041 6872TIP3 OH277189 9.549 4.016 9.674 0.2111 0.3527 0.0925 6872TIP3 H177190 9.586 3.996 9.760 -0.5089 0.8844 0.5329 6872TIP3 H277191 9.523 3.931 9.639 -1.9736 0.3289 1.5507 6873TIP3 OH277192 7.572 4.938 0.418 -0.3272 0.2508 -0.4378 6873TIP3 H177193 7.650 4.925 0.473 -1.6783 0.5828 1.6901 6873TIP3 H277194 7.552 4.851 0.383 -0.2990 -0.3104 0.8782 6874TIP3 OH277195 7.269 10.574 0.869 -0.0936 0.0208 0.3234 6874TIP3 H177196 7.214 10.560 0.791 2.0483 -1.1401 -1.0945 6874TIP3 H277197 7.331 10.642 0.842 -0.7485 1.2532 1.8487 6875TIP3 OH277198 1.117 10.382 3.014 -0.0921 -0.2727 0.0450 6875TIP3 H177199 1.076 10.431 3.085 -0.3800 -0.6092 0.1164 6875TIP3 H277200 1.109 10.439 2.938 1.0315 0.4767 0.4690 6876TIP3 OH277201 10.231 5.709 8.516 -0.2687 -0.1276 0.5545 6876TIP3 H177202 10.168 5.770 8.477 1.6624 0.6236 -1.5569 6876TIP3 H277203 10.299 5.698 8.450 2.8274 0.5555 3.3393 6877TIP3 OH277204 8.723 11.468 12.836 0.2946 -0.0889 0.0022 6877TIP3 H177205 8.732 11.378 12.804 2.1549 1.0639 -3.2481 6877TIP3 H277206 8.633 11.492 12.816 0.4458 -0.5353 -1.2950 6878TIP3 OH277207 6.844 3.701 9.307 -0.3036 0.0087 0.7450 6878TIP3 H177208 6.880 3.784 9.276 0.3970 -0.7701 -0.6152 6878TIP3 H277209 6.798 3.723 9.388 1.0184 1.4845 1.1307 6879TIP3 OH277210 1.074 0.116 2.185 0.4933 -0.1026 0.1683 6879TIP3 H177211 1.044 0.189 2.132 -0.6503 -1.5721 -1.3253 6879TIP3 H277212 1.167 0.106 2.164 0.4469 0.3868 -0.2675 6880TIP3 OH277213 1.447 3.836 5.081 -0.6517 -0.0936 -0.0092 6880TIP3 H177214 1.412 3.756 5.119 -1.7425 -0.3734 -1.5319 6880TIP3 H277215 1.378 3.901 5.093 -0.0410 0.4599 0.6158 6881TIP3 OH277216 11.248 11.489 1.723 0.0060 0.4603 -0.1915 6881TIP3 H177217 11.265 11.539 1.803 1.6475 -1.2398 0.6265 6881TIP3 H277218 11.155 11.503 1.705 -0.4687 0.7531 2.1427 6882TIP3 OH277219 7.790 11.520 12.383 -0.4064 -0.4028 0.6844 6882TIP3 H177220 7.769 11.532 12.476 0.0865 -0.2382 0.7754 6882TIP3 H277221 7.881 11.547 12.376 -0.0595 -1.6072 0.3955 6883TIP3 OH277222 8.390 9.334 3.728 0.3153 -0.2275 0.2143 6883TIP3 H177223 8.483 9.317 3.709 -0.3646 -3.0782 -1.1547 6883TIP3 H277224 8.352 9.360 3.645 -0.4789 -1.1323 0.2741 6884TIP3 OH277225 0.407 9.447 8.853 0.6795 -0.1630 -0.4751 6884TIP3 H177226 0.463 9.432 8.776 -0.0513 2.5249 -1.6422 6884TIP3 H277227 0.338 9.381 8.845 1.2678 -0.6956 -1.4342 6885TIP3 OH277228 4.544 8.373 2.563 -0.1473 0.4082 0.2345 6885TIP3 H177229 4.557 8.466 2.546 0.2081 0.2291 -0.4955 6885TIP3 H277230 4.535 8.367 2.658 -0.7182 1.2512 0.2430 6886TIP3 OH277231 8.075 2.172 8.605 -0.5316 -0.2471 -0.3604 6886TIP3 H177232 7.997 2.189 8.552 -0.5972 -2.0578 -0.9351 6886TIP3 H277233 8.046 2.111 8.672 0.2380 -0.4593 -0.2038 6887TIP3 OH277234 4.610 3.795 4.198 0.2707 0.4600 0.0102 6887TIP3 H177235 4.521 3.765 4.215 0.7083 -0.1824 1.2929 6887TIP3 H277236 4.600 3.860 4.128 -0.7788 -2.2433 -2.5562 6888TIP3 OH277237 10.364 11.022 12.232 -0.5866 -0.5140 0.2706 6888TIP3 H177238 10.319 10.981 12.158 0.9101 -0.8296 -0.4947 6888TIP3 H277239 10.393 10.948 12.286 -2.3000 -0.2788 1.6227 6889TIP3 OH277240 9.172 3.521 13.013 0.3031 0.1170 0.3587 6889TIP3 H177241 9.168 3.594 12.951 0.5028 0.1621 0.3992 6889TIP3 H277242 9.177 3.443 12.957 -0.1703 0.1143 0.3117 6890TIP3 OH277243 0.789 5.930 11.906 -0.0461 0.2781 -0.0182 6890TIP3 H177244 0.724 5.914 11.837 -0.1419 -1.4640 0.4340 6890TIP3 H277245 0.740 5.974 11.975 -1.0245 -1.7904 0.6848 6891TIP3 OH277246 9.170 3.422 10.620 0.8465 0.6124 -0.0454 6891TIP3 H177247 9.251 3.458 10.585 -0.1288 0.6277 -2.4796 6891TIP3 H277248 9.174 3.440 10.714 3.7885 0.2745 -0.0209 6892TIP3 OH277249 6.540 1.527 1.994 0.2328 -0.4445 -0.3635 6892TIP3 H177250 6.589 1.503 1.915 0.4127 0.7662 -0.6340 6892TIP3 H277251 6.461 1.570 1.962 0.5843 0.5873 0.1051 6893TIP3 OH277252 11.530 3.043 10.321 -0.0990 -0.0224 0.7721 6893TIP3 H177253 11.536 2.952 10.294 0.1923 -0.2353 1.5398 6893TIP3 H277254 11.541 3.093 10.239 1.4288 -0.6310 0.5618 6894TIP3 OH277255 9.029 8.108 10.188 0.4465 -0.0291 -0.3329 6894TIP3 H177256 9.049 8.067 10.104 0.4407 0.3594 -0.5287 6894TIP3 H277257 9.089 8.067 10.250 -0.5881 -1.4393 -0.2063 6895TIP3 OH277258 8.769 7.683 10.841 -0.4686 -0.0961 0.0992 6895TIP3 H177259 8.676 7.702 10.831 -1.1497 -2.8244 0.3264 6895TIP3 H277260 8.797 7.648 10.756 1.0798 2.9950 -0.7959 6896TIP3 OH277261 6.557 5.055 9.592 -1.3285 0.0214 -0.2495 6896TIP3 H177262 6.484 5.001 9.624 0.6302 -2.4296 0.3510 6896TIP3 H277263 6.597 5.091 9.671 -0.3154 -0.8321 -0.3545 6897TIP3 OH277264 9.774 10.460 9.693 -0.2914 0.0743 -0.1391 6897TIP3 H177265 9.780 10.366 9.676 0.6372 0.1696 -0.3659 6897TIP3 H277266 9.750 10.466 9.786 -0.4226 -0.3855 -0.1426 6898TIP3 OH277267 1.138 2.526 2.599 0.1242 0.2372 -0.0562 6898TIP3 H177268 1.182 2.538 2.683 1.8108 1.6969 -1.0655 6898TIP3 H277269 1.088 2.445 2.609 2.6826 -1.3074 1.3674 6899TIP3 OH277270 9.329 5.446 2.636 1.0115 0.2654 0.1323 6899TIP3 H177271 9.373 5.426 2.718 1.1840 2.4380 0.6160 6899TIP3 H277272 9.344 5.540 2.622 -1.1672 0.5093 -1.0578 6900TIP3 OH277273 3.364 0.889 12.024 0.6238 0.0867 -0.0458 6900TIP3 H177274 3.421 0.877 11.948 1.3936 -1.5150 0.7574 6900TIP3 H277275 3.292 0.943 11.990 1.7171 0.7117 -1.5061 6901TIP3 OH277276 0.463 9.481 0.906 -0.3458 -0.1511 0.4703 6901TIP3 H177277 0.477 9.387 0.899 1.3817 0.0130 1.0939 6901TIP3 H277278 0.412 9.504 0.828 -1.6165 -1.7155 0.7870 6902TIP3 OH277279 10.203 3.311 0.732 0.5649 0.5620 -0.1790 6902TIP3 H177280 10.130 3.300 0.793 -0.3420 0.0093 -1.3096 6902TIP3 H277281 10.219 3.223 0.699 2.3084 0.5377 0.6345 6903TIP3 OH277282 1.061 8.016 8.550 0.6789 -0.5314 -0.5680 6903TIP3 H177283 1.120 7.943 8.567 -0.0724 -0.7142 1.5818 6903TIP3 H277284 0.979 7.974 8.523 0.6131 -0.4303 -0.5262 6904TIP3 OH277285 2.697 3.903 9.987 0.0269 -0.3053 0.0607 6904TIP3 H177286 2.753 3.927 9.913 0.3751 0.9378 0.6945 6904TIP3 H277287 2.696 3.807 9.987 4.0771 -0.5442 1.3595 6905TIP3 OH277288 10.944 11.030 8.214 0.2522 0.1991 -0.9061 6905TIP3 H177289 10.938 10.940 8.245 0.9635 0.0865 -1.0815 6905TIP3 H277290 10.862 11.071 8.243 0.2429 -0.3048 -0.1975 6906TIP3 OH277291 1.428 4.959 0.734 -0.3359 -0.0275 0.3572 6906TIP3 H177292 1.474 5.000 0.808 -0.8144 0.5857 0.3296 6906TIP3 H277293 1.399 5.033 0.681 0.3815 -0.4720 -0.6900 6907TIP3 OH277294 5.455 11.073 12.116 -0.0443 0.1855 0.5486 6907TIP3 H177295 5.374 11.118 12.094 -0.3850 0.2410 1.8472 6907TIP3 H277296 5.440 10.982 12.090 0.0493 0.4838 -0.5886 6908TIP3 OH277297 5.413 5.100 1.886 1.3355 -1.1607 0.2258 6908TIP3 H177298 5.483 5.056 1.934 3.7666 0.2104 -1.8015 6908TIP3 H277299 5.425 5.072 1.796 1.2658 1.4230 -0.6773 6909TIP3 OH277300 1.498 8.247 11.527 -0.2164 0.0169 0.0758 6909TIP3 H177301 1.578 8.194 11.532 0.6286 1.3169 0.9048 6909TIP3 H277302 1.427 8.182 11.521 0.8876 -1.1622 -0.7265 6910TIP3 OH277303 2.643 1.221 1.917 -0.0711 0.5800 0.2896 6910TIP3 H177304 2.635 1.212 1.822 -0.5335 -0.5939 0.4201 6910TIP3 H277305 2.556 1.202 1.951 -0.2171 2.1817 0.9050 6911TIP3 OH277306 4.512 11.470 2.460 0.0282 0.2314 0.0437 6911TIP3 H177307 4.542 11.504 2.545 -0.8629 0.9314 0.0974 6911TIP3 H277308 4.593 11.454 2.411 0.5297 0.7040 0.6939 6912TIP3 OH277309 7.213 10.903 11.047 -0.1822 0.8075 -0.6233 6912TIP3 H177310 7.181 10.980 11.000 -1.0215 1.6791 1.2397 6912TIP3 H277311 7.297 10.930 11.084 -0.3521 0.7523 -0.1865 6913TIP3 OH277312 7.448 4.949 10.249 0.2427 0.2489 -0.3456 6913TIP3 H177313 7.482 4.870 10.208 -1.1735 0.6670 -2.4981 6913TIP3 H277314 7.455 4.933 10.343 -0.2111 -2.4984 -0.7152 6914TIP3 OH277315 3.787 1.090 9.312 -0.4625 -0.5064 -0.3108 6914TIP3 H177316 3.726 1.144 9.263 -0.7505 -1.2870 -0.8299 6914TIP3 H277317 3.866 1.086 9.258 -0.1553 0.0055 0.0816 6915TIP3 OH277318 6.712 0.215 4.864 -0.4579 0.0486 -0.1131 6915TIP3 H177319 6.637 0.210 4.806 -0.1158 0.1653 -0.5726 6915TIP3 H277320 6.706 0.303 4.903 -0.8864 -0.1618 0.3134 6916TIP3 OH277321 10.368 2.200 12.555 0.2001 0.4802 0.0264 6916TIP3 H177322 10.310 2.222 12.482 -0.3415 0.0250 0.3188 6916TIP3 H277323 10.312 2.199 12.632 0.9815 2.1939 0.6755 6917TIP3 OH277324 11.695 6.337 10.066 -0.5181 0.6108 -0.0609 6917TIP3 H177325 11.780 6.379 10.080 0.3155 -1.2511 0.8700 6917TIP3 H277326 11.696 6.310 9.975 0.4544 -0.4760 0.2426 6918TIP3 OH277327 3.207 1.390 2.140 0.1959 -0.2543 -0.0977 6918TIP3 H177328 3.119 1.421 2.118 0.5630 0.5981 -0.4066 6918TIP3 H277329 3.266 1.446 2.089 0.9658 0.0016 1.0222 6919TIP3 OH277330 1.257 11.245 10.519 -0.0912 -0.4457 -0.1641 6919TIP3 H177331 1.313 11.309 10.476 2.6009 -1.5066 1.4861 6919TIP3 H277332 1.259 11.268 10.612 -2.0680 -0.8307 0.0291 6920TIP3 OH277333 3.189 1.700 8.820 0.2120 0.6061 0.0599 6920TIP3 H177334 3.237 1.628 8.862 -1.3765 0.4910 1.8212 6920TIP3 H277335 3.194 1.680 8.727 2.6122 0.0341 0.2492 6921TIP3 OH277336 2.215 1.026 2.736 -0.0964 0.5827 0.2778 6921TIP3 H177337 2.272 1.062 2.804 0.2088 -0.4997 0.6287 6921TIP3 H277338 2.145 1.090 2.726 0.3645 1.2030 0.9464 6922TIP3 OH277339 4.160 6.210 10.956 0.0082 -0.7827 -0.0649 6922TIP3 H177340 4.089 6.223 11.019 -0.3162 0.3595 -0.6298 6922TIP3 H277341 4.171 6.296 10.914 1.1025 -1.1785 -0.6379 6923TIP3 OH277342 4.834 8.535 10.159 -0.2054 0.4263 -0.5610 6923TIP3 H177343 4.840 8.521 10.065 0.9014 2.0710 -0.7699 6923TIP3 H277344 4.763 8.599 10.170 1.9971 3.0504 -0.6749 6924TIP3 OH277345 0.066 10.108 10.663 0.7107 0.4003 0.0765 6924TIP3 H177346 0.096 10.049 10.732 -0.9020 -0.7793 -0.1593 6924TIP3 H277347 0.105 10.073 10.583 3.5402 2.4482 0.4172 6925TIP3 OH277348 4.519 10.223 3.503 -0.2448 -0.0525 0.2096 6925TIP3 H177349 4.593 10.189 3.451 0.6084 0.7544 0.8646 6925TIP3 H277350 4.497 10.306 3.462 -0.7899 -0.2789 0.0315 6926TIP3 OH277351 11.009 10.495 1.720 0.0483 0.1061 -0.3509 6926TIP3 H177352 11.084 10.523 1.773 -0.9902 1.0263 0.6859 6926TIP3 H277353 10.992 10.569 1.662 -0.4263 0.1340 -0.1769 6927TIP3 OH277354 11.574 0.118 10.610 0.3518 -0.7341 -1.0399 6927TIP3 H177355 11.595 0.025 10.617 -0.7328 -0.9599 -0.4188 6927TIP3 H277356 11.579 0.150 10.700 3.2463 0.4400 -1.5244 6928TIP3 OH277357 7.987 5.106 10.304 -0.0056 0.0582 0.4694 6928TIP3 H177358 8.054 5.056 10.259 -0.6892 -1.0142 0.6034 6928TIP3 H277359 7.936 5.146 10.234 1.2249 1.5404 0.3754 6929TIP3 OH277360 -0.001 0.838 4.723 0.2020 0.1733 0.3747 6929TIP3 H177361 0.087 0.871 4.741 -0.2462 0.3285 2.5759 6929TIP3 H277362 0.012 0.745 4.702 0.9388 0.3625 -0.0379 6930TIP3 OH277363 6.564 11.308 9.125 0.1333 -0.4439 0.3172 6930TIP3 H177364 6.635 11.335 9.183 0.5052 -0.9018 0.0852 6930TIP3 H277365 6.573 11.365 9.048 -1.2574 1.1744 1.2911 6931TIP3 OH277366 0.473 2.099 0.087 0.2848 -0.0578 0.2594 6931TIP3 H177367 0.566 2.112 0.069 0.1787 -0.7927 -0.9853 6931TIP3 H277368 0.441 2.184 0.115 1.1460 0.4361 -0.2177 6932TIP3 OH277369 6.393 3.893 1.641 -0.4598 0.1906 -0.2710 6932TIP3 H177370 6.473 3.844 1.660 -1.0645 -0.5580 0.3851 6932TIP3 H277371 6.352 3.907 1.726 -0.6656 1.2109 -0.5263 6933TIP3 OH277372 6.396 10.675 1.632 0.2961 0.7291 -0.4740 6933TIP3 H177373 6.414 10.768 1.625 2.2566 0.3466 -1.0824 6933TIP3 H277374 6.327 10.659 1.567 -0.0064 1.7240 -0.4073 6934TIP3 OH277375 0.082 11.597 3.728 -0.5767 -0.5270 -0.5943 6934TIP3 H177376 0.115 11.556 3.648 -0.0463 -0.8427 -0.2187 6934TIP3 H277377 0.155 11.650 3.760 -1.1723 0.5350 -0.9411 6935TIP3 OH277378 0.593 3.074 10.493 0.4650 0.4093 0.3624 6935TIP3 H177379 0.527 3.119 10.440 0.5668 1.3393 1.0181 6935TIP3 H277380 0.561 2.983 10.498 -0.0475 0.5345 -0.4658 6936TIP3 OH277381 6.205 4.989 12.681 0.1755 0.3136 -0.9100 6936TIP3 H177382 6.158 5.053 12.736 -0.1416 -2.1427 1.9908 6936TIP3 H277383 6.294 4.990 12.715 0.2294 -0.5601 -1.0199 6937TIP3 OH277384 6.194 6.438 12.709 -0.6755 0.3048 -0.3224 6937TIP3 H177385 6.161 6.379 12.641 -1.3871 1.9137 -1.4250 6937TIP3 H277386 6.253 6.383 12.761 0.9438 -0.7120 -2.9952 6938TIP3 OH277387 11.163 7.394 2.283 -0.1333 -0.1933 0.0195 6938TIP3 H177388 11.070 7.418 2.281 0.3227 1.8529 0.7826 6938TIP3 H277389 11.204 7.463 2.336 1.8314 -1.0252 -0.3480 6939TIP3 OH277390 0.957 7.425 12.927 0.3486 0.3799 0.3114 6939TIP3 H177391 0.872 7.468 12.919 -0.9289 -2.2270 -2.3705 6939TIP3 H277392 1.006 7.457 12.851 0.5258 -0.4620 0.0564 6940TIP3 OH277393 5.766 1.260 3.296 0.0930 -0.0226 -0.0822 6940TIP3 H177394 5.756 1.175 3.253 0.3153 -0.6843 1.1311 6940TIP3 H277395 5.818 1.312 3.235 0.6419 -1.0215 -0.4915 6941TIP3 OH277396 8.129 3.236 10.961 0.2967 0.5299 0.1822 6941TIP3 H177397 8.053 3.233 11.019 -0.6639 1.5656 -0.9643 6941TIP3 H277398 8.133 3.327 10.932 1.1263 0.1771 -0.8718 6942TIP3 OH277399 4.630 0.221 12.166 -0.2932 0.5615 -0.2676 6942TIP3 H177400 4.566 0.191 12.230 -0.0774 0.3286 -0.1595 6942TIP3 H277401 4.577 0.245 12.090 -0.6102 1.5761 0.2637 6943TIP3 OH277402 10.680 8.830 8.273 -0.2016 -0.4697 0.1044 6943TIP3 H177403 10.648 8.837 8.184 0.4671 -1.6434 -0.2550 6943TIP3 H277404 10.625 8.764 8.314 0.2209 -0.7704 0.2013 6944TIP3 OH277405 9.446 3.990 3.488 0.9213 -0.1746 0.4756 6944TIP3 H177406 9.382 3.980 3.418 1.0825 3.5682 -0.3915 6944TIP3 H277407 9.416 4.067 3.537 3.0407 -0.2332 1.9953 6945TIP3 OH277408 6.725 8.135 1.741 -0.2310 -0.4403 0.2931 6945TIP3 H177409 6.646 8.087 1.716 -0.1871 -0.5518 0.3703 6945TIP3 H277410 6.774 8.075 1.797 -0.6475 0.0461 1.2066 6946TIP3 OH277411 8.552 6.200 12.478 0.3165 0.1162 0.3462 6946TIP3 H177412 8.643 6.173 12.467 1.2358 2.7302 0.7829 6946TIP3 H277413 8.532 6.250 12.399 -0.1161 1.0335 1.0099 6947TIP3 OH277414 3.595 6.468 2.524 -0.4017 -0.1586 0.1714 6947TIP3 H177415 3.510 6.457 2.482 -0.5485 0.6407 0.2605 6947TIP3 H277416 3.644 6.527 2.466 -0.9892 1.8523 1.6310 6948TIP3 OH277417 6.124 9.558 3.240 -0.6021 -0.5606 -0.3772 6948TIP3 H177418 6.181 9.504 3.185 1.1987 0.8616 0.0133 6948TIP3 H277419 6.043 9.565 3.190 0.8396 0.3956 -2.7398 6949TIP3 OH277420 3.181 6.333 9.622 0.1175 0.8031 -0.3815 6949TIP3 H177421 3.183 6.244 9.589 2.6850 0.8437 -0.5369 6949TIP3 H277422 3.207 6.388 9.548 0.1662 1.4888 0.1238 6950TIP3 OH277423 3.341 4.254 11.886 -0.0009 -0.1066 0.7633 6950TIP3 H177424 3.283 4.204 11.943 -0.3639 -0.8511 -0.2384 6950TIP3 H277425 3.296 4.338 11.875 0.0312 0.0102 1.4943 6951TIP3 OH277426 4.899 4.748 4.250 -0.0092 0.4164 -0.2021 6951TIP3 H177427 4.930 4.685 4.315 0.6682 0.9276 -0.0169 6951TIP3 H277428 4.920 4.833 4.287 -0.5859 0.7480 -0.6152 6952TIP3 OH277429 6.200 11.665 12.997 -0.4403 0.0557 0.3297 6952TIP3 H177430 6.157 11.659 12.911 -0.2185 2.2875 -0.0045 6952TIP3 H277431 6.250 11.584 13.005 -1.9033 -1.0095 -0.8297 6953TIP3 OH277432 4.619 3.064 5.173 0.4266 -0.4967 -0.0896 6953TIP3 H177433 4.545 3.037 5.118 0.5571 0.8792 -1.0113 6953TIP3 H277434 4.642 2.986 5.223 -2.2693 -0.7069 0.9829 6954TIP3 OH277435 4.778 5.753 12.033 0.0242 -0.1434 -0.7475 6954TIP3 H177436 4.795 5.793 11.948 -1.4157 2.1965 -0.0380 6954TIP3 H277437 4.713 5.685 12.015 -1.1077 1.0674 -1.4360 6955TIP3 OH277438 10.879 10.605 0.226 -0.3280 -0.0852 0.3774 6955TIP3 H177439 10.871 10.597 0.131 -0.5225 1.1642 0.2688 6955TIP3 H277440 10.973 10.600 0.243 -0.3380 -1.0230 0.2028 6956TIP3 OH277441 5.650 4.469 10.104 -0.3377 0.7634 -0.1051 6956TIP3 H177442 5.685 4.380 10.110 0.7691 1.2203 0.4207 6956TIP3 H277443 5.555 4.457 10.102 -0.2310 -0.3856 0.8321 6957TIP3 OH277444 8.116 9.827 3.408 0.5045 -0.1464 -0.2724 6957TIP3 H177445 8.067 9.790 3.482 1.4323 -0.4188 0.2268 6957TIP3 H277446 8.170 9.895 3.448 0.5730 0.1116 -0.8045 6958TIP3 OH277447 7.155 6.487 9.006 0.2410 0.0547 -0.1765 6958TIP3 H177448 7.156 6.582 9.003 0.1770 0.0759 0.4676 6958TIP3 H277449 7.078 6.464 9.058 1.0257 -0.3084 0.8523 6959TIP3 OH277450 3.249 2.459 1.264 -0.1945 -0.6075 0.2433 6959TIP3 H177451 3.181 2.412 1.314 -1.4672 -0.4559 -1.2678 6959TIP3 H277452 3.229 2.552 1.279 0.9319 -0.5245 1.3920 6960TIP3 OH277453 7.976 3.363 12.233 0.0282 -0.8555 -0.1736 6960TIP3 H177454 7.899 3.323 12.274 0.0047 -0.1278 0.5145 6960TIP3 H277455 7.951 3.374 12.141 -0.8353 -0.2916 0.1174 6961TIP3 OH277456 2.997 11.685 12.322 0.4083 0.0274 -0.0417 6961TIP3 H177457 3.002 11.686 12.417 0.1163 2.9483 0.0464 6961TIP3 H277458 3.081 11.650 12.293 0.7875 -0.1818 1.2683 6962TIP3 OH277459 6.005 6.530 0.004 -0.0345 0.3046 -0.3641 6962TIP3 H177460 5.938 6.464 0.019 0.0454 0.1002 -0.9035 6962TIP3 H277461 6.053 6.535 0.087 -0.9656 0.7486 0.1659 6963TIP3 OH277462 8.140 6.876 11.965 -0.9614 -0.8828 -0.1035 6963TIP3 H177463 8.048 6.883 11.939 -0.5768 -0.1492 -1.3350 6963TIP3 H277464 8.168 6.967 11.979 -0.6215 -1.1465 1.0317 6964TIP3 OH277465 2.644 10.028 11.362 0.0495 -0.5369 -0.6193 6964TIP3 H177466 2.704 9.970 11.409 -1.2284 -0.7209 0.8719 6964TIP3 H277467 2.647 10.111 11.410 -0.0932 -0.2119 -1.1609 6965TIP3 OH277468 11.023 11.219 0.063 0.1686 0.2648 -0.0075 6965TIP3 H177469 11.055 11.261 -0.017 -0.1483 -1.2119 -0.9548 6965TIP3 H277470 11.100 11.177 0.101 0.1628 0.2539 -0.0074 6966TIP3 OH277471 0.328 11.096 12.601 0.2450 -0.0544 -0.1555 6966TIP3 H177472 0.314 11.006 12.633 2.4624 -1.1224 -1.8849 6966TIP3 H277473 0.305 11.151 12.676 -2.0045 -1.9587 0.7232 6967TIP3 OH277474 8.272 11.135 9.669 0.3831 -0.1060 0.8071 6967TIP3 H177475 8.238 11.056 9.626 0.2085 -0.3480 1.3871 6967TIP3 H277476 8.280 11.111 9.761 2.4014 -0.1308 0.6519 6968TIP3 OH277477 5.890 3.199 4.516 0.0010 -0.5334 -0.1272 6968TIP3 H177478 5.933 3.129 4.467 -0.5818 -0.6663 -0.4581 6968TIP3 H277479 5.903 3.175 4.608 2.4810 0.5346 -0.1282 6969TIP3 OH277480 4.311 3.092 10.885 -0.2417 1.0266 0.1379 6969TIP3 H177481 4.245 3.060 10.946 -1.0974 0.0132 -1.2636 6969TIP3 H277482 4.394 3.075 10.929 -0.8312 0.2798 1.0056 6970TIP3 OH277483 8.456 2.958 12.601 -0.0569 -0.5670 0.3922 6970TIP3 H177484 8.364 2.978 12.622 -1.2490 -2.3832 -2.5524 6970TIP3 H277485 8.505 2.998 12.673 -3.1611 -0.0695 2.4566 6971TIP3 OH277486 1.232 5.471 1.792 0.0143 -0.1019 -0.3972 6971TIP3 H177487 1.288 5.459 1.715 -0.4721 0.5248 -0.8525 6971TIP3 H277488 1.151 5.509 1.758 0.4645 1.9015 0.6433 6972TIP3 OH277489 0.194 7.464 7.727 -0.2899 0.0801 0.6818 6972TIP3 H177490 0.119 7.453 7.786 -0.8519 -0.9148 -0.1671 6972TIP3 H277491 0.269 7.476 7.785 -0.9769 0.1640 1.5725 6973TIP3 OH277492 8.374 1.964 2.944 0.2563 -0.2116 -1.1926 6973TIP3 H177493 8.419 1.886 2.914 -2.1349 -2.1149 -0.2328 6973TIP3 H277494 8.307 1.981 2.878 0.0692 0.3840 -0.8649 6974TIP3 OH277495 10.607 2.808 3.150 -0.1916 0.2177 0.3744 6974TIP3 H177496 10.639 2.892 3.117 1.0259 -0.4367 -0.1642 6974TIP3 H277497 10.540 2.781 3.087 2.5123 -1.3098 -2.1193 6975TIP3 OH277498 8.212 6.464 0.797 0.0480 0.5188 -0.3158 6975TIP3 H177499 8.262 6.494 0.720 0.7230 0.0661 -0.0663 6975TIP3 H277500 8.156 6.394 0.763 0.5249 0.1484 -0.3626 6976TIP3 OH277501 6.679 9.207 12.409 0.3715 0.5412 0.9064 6976TIP3 H177502 6.619 9.279 12.389 1.1416 0.6840 -1.2336 6976TIP3 H277503 6.718 9.185 12.324 2.7713 -0.0548 2.0803 6977TIP3 OH277504 7.229 8.428 8.239 -0.1049 -0.1833 0.1420 6977TIP3 H177505 7.314 8.412 8.279 1.3789 1.3036 -2.2171 6977TIP3 H277506 7.185 8.343 8.241 1.1832 -0.8770 1.8513 6978TIP3 OH277507 9.526 8.184 3.178 1.0322 -0.0963 0.4258 6978TIP3 H177508 9.456 8.199 3.115 0.4933 2.1343 1.4476 6978TIP3 H277509 9.497 8.108 3.229 0.5578 -0.7129 -0.7182 6979TIP3 OH277510 5.089 2.158 8.550 -0.3690 -0.3327 0.0198 6979TIP3 H177511 5.021 2.210 8.593 -0.1185 -0.2240 0.2867 6979TIP3 H277512 5.044 2.115 8.477 -1.1919 -1.7369 1.2908 6980TIP3 OH277513 0.757 5.176 0.851 0.5041 0.2506 -0.2534 6980TIP3 H177514 0.784 5.267 0.859 1.4562 -0.0966 0.6683 6980TIP3 H277515 0.688 5.165 0.916 0.0496 0.4226 -0.6962 6981TIP3 OH277516 6.155 4.541 4.737 0.1809 -0.0556 -0.2609 6981TIP3 H177517 6.242 4.573 4.757 -0.3527 1.2066 0.1452 6981TIP3 H277518 6.138 4.473 4.802 0.8805 -0.3798 -0.4080 6982TIP3 OH277519 4.697 4.797 0.804 0.1876 0.8391 0.5763 6982TIP3 H177520 4.604 4.802 0.823 -0.9060 -3.3626 -2.1545 6982TIP3 H277521 4.706 4.836 0.717 0.6197 -0.0823 0.1853 6983TIP3 OH277522 7.566 11.228 4.021 0.4709 -0.3933 0.1319 6983TIP3 H177523 7.528 11.242 3.934 -0.1753 0.8987 0.5857 6983TIP3 H277524 7.634 11.295 4.028 0.4143 -0.3906 0.6653 6984TIP3 OH277525 5.272 2.132 1.909 0.6152 -0.0357 -0.9180 6984TIP3 H177526 5.261 2.083 1.828 1.5454 -1.4650 -0.2318 6984TIP3 H277527 5.298 2.066 1.974 -0.5607 0.9787 0.6663 6985TIP3 OH277528 10.593 0.995 13.199 0.4603 -0.5345 -0.3701 6985TIP3 H177529 10.615 0.994 13.106 -0.3223 0.8754 -0.5981 6985TIP3 H277530 10.627 1.079 13.230 -1.0007 -0.1105 0.1633 6986TIP3 OH277531 2.948 1.241 0.790 -0.5292 0.3208 0.9755 6986TIP3 H177532 3.003 1.296 0.734 1.1855 -1.0616 1.2247 6986TIP3 H277533 2.869 1.226 0.739 -0.1744 1.3501 0.0857 6987TIP3 OH277534 2.226 8.016 2.016 -0.1786 -0.1209 0.5766 6987TIP3 H177535 2.238 8.111 2.006 0.8680 -0.3712 -0.8749 6987TIP3 H277536 2.136 8.001 1.987 0.1630 0.2600 -0.7784 6988TIP3 OH277537 1.140 6.928 12.035 0.0857 -0.6984 0.4239 6988TIP3 H177538 1.186 6.875 11.971 -2.6592 -2.2613 -0.4426 6988TIP3 H277539 1.073 6.974 11.984 0.8577 1.8010 1.5334 6989TIP3 OH277540 11.690 6.747 8.860 -0.7862 0.3663 -0.2412 6989TIP3 H177541 11.599 6.720 8.851 -0.6294 -0.2552 -0.0033 6989TIP3 H277542 11.738 6.666 8.875 -0.1916 0.6873 -0.3546 6990TIP3 OH277543 7.718 9.525 4.006 0.5997 -0.7514 0.6047 6990TIP3 H177544 7.805 9.532 4.044 0.2216 0.1347 1.3349 6990TIP3 H277545 7.671 9.466 4.065 0.6207 -1.0006 0.3724 6991TIP3 OH277546 4.369 6.570 3.859 0.7396 -0.0619 0.0621 6991TIP3 H177547 4.318 6.646 3.830 0.3105 -0.7596 -1.0480 6991TIP3 H277548 4.427 6.605 3.927 1.7522 1.6427 -1.5658 6992TIP3 OH277549 1.189 0.490 9.012 0.0248 0.1392 -0.3370 6992TIP3 H177550 1.157 0.539 9.087 -0.3944 1.0823 -1.1234 6992TIP3 H277551 1.163 0.399 9.030 -0.2306 0.3791 0.5550 6993TIP3 OH277552 2.374 1.907 1.146 -0.3179 -0.4127 0.0772 6993TIP3 H177553 2.294 1.957 1.156 0.2462 0.2394 1.6214 6993TIP3 H277554 2.390 1.906 1.051 -2.6721 -1.4853 -0.3846 6994TIP3 OH277555 0.084 3.287 11.889 0.2338 -0.2285 0.3796 6994TIP3 H177556 0.000 3.242 11.881 1.0360 -1.7384 -0.0944 6994TIP3 H277557 0.149 3.216 11.888 1.5895 0.9741 -0.7058 6995TIP3 OH277558 6.749 9.587 0.820 -0.6585 -0.2647 -0.2856 6995TIP3 H177559 6.757 9.597 0.914 0.3385 1.3690 -0.5042 6995TIP3 H277560 6.665 9.629 0.799 0.0753 1.2390 -0.3320 6996TIP3 OH277561 0.829 6.651 11.253 0.2710 0.1460 -0.4207 6996TIP3 H177562 0.816 6.733 11.300 0.7806 -0.0342 0.0540 6996TIP3 H277563 0.757 6.647 11.191 -0.7648 0.1167 0.7441 6997TIP3 OH277564 0.806 7.456 12.043 0.4261 0.0443 0.3156 6997TIP3 H177565 0.890 7.456 12.088 1.0921 -0.7639 -0.8598 6997TIP3 H277566 0.805 7.539 11.995 0.9931 -0.3573 -0.4132 6998TIP3 OH277567 3.813 1.131 0.903 0.0371 0.1436 -0.2343 6998TIP3 H177568 3.735 1.159 0.856 -0.3649 -1.2001 -0.3985 6998TIP3 H277569 3.797 1.157 0.994 -0.7611 -0.4325 -0.2050 6999TIP3 OH277570 5.167 7.304 1.279 0.2885 0.2802 -0.3964 6999TIP3 H177571 5.163 7.224 1.331 1.7815 0.6094 0.2600 6999TIP3 H277572 5.075 7.333 1.273 -0.0666 -0.5202 0.8572 7000TIP3 OH277573 4.017 1.570 1.370 0.0500 0.1534 0.4283 7000TIP3 H177574 4.092 1.561 1.428 0.8280 2.0504 -0.2054 7000TIP3 H277575 4.055 1.584 1.283 -1.0879 -2.1225 -0.5359 7001TIP3 OH277576 1.948 3.563 12.292 -0.3611 -0.1901 0.1888 7001TIP3 H177577 1.980 3.495 12.232 0.8378 -0.1436 0.7434 7001TIP3 H277578 1.908 3.514 12.365 -0.6139 -0.2693 -0.0012 7002TIP3 OH277579 5.734 5.466 12.488 0.0558 -0.5855 -0.6602 7002TIP3 H177580 5.714 5.480 12.396 -1.9466 0.8324 -0.0627 7002TIP3 H277581 5.785 5.543 12.513 -0.0875 -0.5788 -0.3894 7003TIP3 OH277582 11.826 6.262 11.852 -0.2076 -0.7090 0.6396 7003TIP3 H177583 11.792 6.323 11.787 1.7599 0.2089 0.3956 7003TIP3 H277584 11.755 6.200 11.866 -0.6750 -1.0400 -2.4771 7004TIP3 OH277585 4.086 2.728 4.096 -0.0151 0.2307 -0.2275 7004TIP3 H177586 4.062 2.725 4.188 1.8719 -1.9953 0.2755 7004TIP3 H277587 4.002 2.737 4.050 -1.2460 -1.1384 1.6087 7005TIP3 OH277588 7.262 2.152 2.024 -0.0359 -0.3229 0.5702 7005TIP3 H177589 7.330 2.181 2.085 -0.8036 -1.7271 2.1832 7005TIP3 H277590 7.204 2.228 2.015 0.6163 0.2146 0.8136 7006TIP3 OH277591 1.292 8.666 12.958 -0.0736 0.4647 -0.2783 7006TIP3 H177592 1.292 8.582 12.912 0.2252 1.4560 -2.2279 7006TIP3 H277593 1.311 8.644 13.049 2.1007 -1.4222 -1.0762 7007TIP3 OH277594 1.973 2.765 1.432 -0.3469 0.1741 -0.2640 7007TIP3 H177595 1.934 2.701 1.492 -1.0041 0.6249 -0.2056 7007TIP3 H277596 2.065 2.741 1.428 -0.2216 0.3459 1.2044 7008TIP3 OH277597 2.474 2.258 0.146 -0.6586 0.4779 -0.1504 7008TIP3 H177598 2.520 2.312 0.210 -1.5067 -1.1220 1.9408 7008TIP3 H277599 2.403 2.313 0.114 0.0159 1.4424 -0.0333 7009TIP3 OH277600 9.988 8.116 0.889 0.0062 0.1281 -0.9912 7009TIP3 H177601 9.905 8.146 0.925 0.5623 -0.2929 0.7365 7009TIP3 H277602 9.964 8.061 0.814 -1.2979 -0.4401 -0.1826 7010TIP3 OH277603 9.102 10.089 0.812 0.2898 0.2120 0.1540 7010TIP3 H177604 9.052 10.081 0.731 -0.4747 0.1900 0.6110 7010TIP3 H277605 9.058 10.159 0.860 0.8960 0.4009 0.4328 7011TIP3 OH277606 9.079 5.720 10.967 0.3192 0.3353 -0.4826 7011TIP3 H177607 8.989 5.720 11.000 0.6073 -2.6142 0.5723 7011TIP3 H277608 9.073 5.675 10.883 0.9429 -1.2106 0.2588 7012TIP3 OH277609 10.613 9.946 9.337 0.8644 0.2697 -0.5772 7012TIP3 H177610 10.590 9.890 9.263 -1.6989 2.0628 -1.2430 7012TIP3 H277611 10.709 9.945 9.339 0.9526 -1.2172 -2.8084 7013TIP3 OH277612 5.718 1.701 10.469 0.1419 -0.1811 -0.0236 7013TIP3 H177613 5.702 1.734 10.558 -1.2051 0.4975 -0.4891 7013TIP3 H277614 5.635 1.663 10.443 0.7134 -0.9418 -0.7750 7014TIP3 OH277615 11.130 8.839 12.021 -0.8142 -0.2173 0.4032 7014TIP3 H177616 11.066 8.793 11.968 1.4955 -1.8658 -1.1333 7014TIP3 H277617 11.079 8.904 12.069 -3.3040 0.1266 -2.4184 7015TIP3 OH277618 1.823 4.669 12.838 -0.0330 -0.6382 -0.0107 7015TIP3 H177619 1.802 4.753 12.798 0.8675 -0.3758 0.0645 7015TIP3 H277620 1.880 4.690 12.912 -1.6135 -1.1143 1.4353 7016TIP3 OH277621 10.292 11.240 2.952 -0.2364 -0.3481 0.5671 7016TIP3 H177622 10.314 11.333 2.962 -2.1512 0.0459 1.5178 7016TIP3 H277623 10.324 11.218 2.864 -0.0795 1.3097 0.1724 7017TIP3 OH277624 1.292 9.725 9.765 -0.0932 0.5044 -0.4850 7017TIP3 H177625 1.300 9.778 9.843 -1.0940 0.5512 -0.4000 7017TIP3 H277626 1.341 9.645 9.784 -0.9462 0.1979 0.4843 7018TIP3 OH277627 11.402 7.086 7.811 -0.4519 -0.0652 0.0252 7018TIP3 H177628 11.488 7.042 7.810 -1.5789 -2.4524 -0.7357 7018TIP3 H277629 11.381 7.099 7.718 -0.4618 1.5609 0.2266 7019TIP3 OH277630 1.201 0.437 12.607 0.7672 -0.0555 -0.5796 7019TIP3 H177631 1.269 0.500 12.584 1.1955 0.2475 1.3131 7019TIP3 H277632 1.188 0.449 12.701 0.5979 -2.5235 -0.2089 7020TIP3 OH277633 6.857 3.412 1.373 -0.0098 0.3033 -0.0911 7020TIP3 H177634 6.930 3.375 1.323 0.6111 -1.1797 1.8212 7020TIP3 H277635 6.866 3.507 1.361 0.4431 0.0501 -2.2609 7021TIP3 OH277636 9.324 6.723 10.311 0.0105 0.6970 -0.5551 7021TIP3 H177637 9.236 6.689 10.296 -0.7715 2.6144 -0.5489 7021TIP3 H277638 9.327 6.741 10.405 0.6565 0.0176 -0.4380 7022TIP3 OH277639 3.445 4.560 0.801 0.4870 -0.3419 1.0167 7022TIP3 H177640 3.410 4.537 0.887 -0.0772 0.0589 0.8974 7022TIP3 H277641 3.429 4.482 0.747 -0.4043 -0.1091 0.9161 7023TIP3 OH277642 9.599 8.942 12.744 0.1266 -0.0549 -0.4157 7023TIP3 H177643 9.591 8.918 12.652 -0.5783 3.3261 -1.3834 7023TIP3 H277644 9.529 9.006 12.758 1.1840 0.6937 2.0429 7024TIP3 OH277645 10.133 3.975 9.681 0.5259 0.2692 0.1836 7024TIP3 H177646 10.103 3.976 9.590 1.1817 -0.4262 -0.0428 7024TIP3 H277647 10.190 4.052 9.687 1.1378 -0.1481 -0.2196 7025TIP3 OH277648 1.443 10.776 8.725 -0.0242 -0.1145 -0.0069 7025TIP3 H177649 1.476 10.796 8.638 -1.7711 -0.8488 -0.8751 7025TIP3 H277650 1.459 10.856 8.775 -1.3475 1.3031 -1.7245 7026TIP3 OH277651 11.587 8.595 11.314 0.1252 -0.3727 0.2163 7026TIP3 H177652 11.583 8.503 11.289 -2.4721 -0.5754 1.0519 7026TIP3 H277653 11.615 8.595 11.405 1.7762 -0.1851 -0.2690 7027TIP3 OH277654 7.981 9.658 0.666 -0.0742 -0.8236 0.1015 7027TIP3 H177655 7.978 9.564 0.645 -0.2060 -0.5856 -1.0126 7027TIP3 H277656 8.055 9.691 0.616 -0.1781 -0.2811 0.2995 7028TIP3 OH277657 2.568 1.040 2.551 -0.6106 -0.2674 0.1481 7028TIP3 H177658 2.630 1.006 2.615 -0.7600 0.2803 0.5944 7028TIP3 H277659 2.607 1.123 2.523 -1.2878 0.2435 0.6802 7029TIP3 OH277660 4.285 11.772 3.008 -0.1447 0.5818 0.4369 7029TIP3 H177661 4.280 11.791 2.914 1.4258 0.1756 0.2522 7029TIP3 H277662 4.378 11.772 3.028 -0.4862 2.0264 2.3099 7030TIP3 OH277663 8.237 1.993 4.110 -0.2630 -0.4927 0.1847 7030TIP3 H177664 8.168 1.931 4.088 -0.0372 -0.8153 0.3751 7030TIP3 H277665 8.318 1.941 4.107 0.0575 0.0354 -0.7326 7031TIP3 OH277666 2.668 4.700 10.234 0.2129 0.4248 0.1318 7031TIP3 H177667 2.671 4.642 10.157 -1.7310 -1.1695 1.1671 7031TIP3 H277668 2.586 4.749 10.223 -0.9351 -0.9778 1.9056 7032TIP3 OH277669 3.907 4.018 2.805 0.2696 -0.1307 -0.0679 7032TIP3 H177670 3.998 4.045 2.817 1.1230 -3.5871 3.2438 7032TIP3 H277671 3.856 4.083 2.853 1.2622 0.3463 0.3787 7033TIP3 OH277672 4.493 9.876 10.840 0.5045 -0.1135 0.4522 7033TIP3 H177673 4.507 9.969 10.859 0.9854 -0.4397 1.8325 7033TIP3 H277674 4.463 9.874 10.750 2.5062 1.2446 -0.3176 7034TIP3 OH277675 1.984 6.180 9.405 -0.0120 0.4294 -0.3957 7034TIP3 H177676 2.070 6.152 9.436 0.2070 0.4430 -0.9894 7034TIP3 H277677 1.940 6.098 9.381 0.0552 0.4715 -0.6603 7035TIP3 OH277678 6.052 8.710 10.627 0.0674 0.2404 0.1729 7035TIP3 H177679 6.015 8.658 10.698 -0.2807 0.8567 0.4550 7035TIP3 H277680 6.034 8.660 10.548 2.0050 -1.3298 0.6567 7036TIP3 OH277681 1.682 2.836 12.969 -0.2038 -0.5020 0.8134 7036TIP3 H177682 1.691 2.930 12.985 0.2543 -0.8078 2.5107 7036TIP3 H277683 1.648 2.830 12.880 1.5562 1.2157 -0.0576 7037TIP3 OH277684 0.945 6.207 2.299 -0.1824 -0.4409 0.0023 7037TIP3 H177685 0.862 6.201 2.251 -0.7736 -0.9740 1.0573 7037TIP3 H277686 0.925 6.261 2.375 0.7472 0.3839 -0.3272 7038TIP3 OH277687 11.488 4.611 9.840 0.0744 0.5238 -0.2947 7038TIP3 H177688 11.523 4.532 9.881 1.7179 2.1987 1.7938 7038TIP3 H277689 11.408 4.630 9.888 1.4478 1.8983 1.6093 7039TIP3 OH277690 7.770 4.672 11.853 0.1661 0.0818 0.0332 7039TIP3 H177691 7.812 4.632 11.778 -1.0015 -0.7021 -0.2277 7039TIP3 H277692 7.677 4.675 11.830 -0.0270 1.1606 0.8532 7040TIP3 OH277693 3.390 6.484 3.567 -0.4383 -0.4484 0.2329 7040TIP3 H177694 3.454 6.469 3.637 -1.8785 -0.5950 1.5797 7040TIP3 H277695 3.326 6.414 3.577 -2.6632 1.5562 1.1763 7041TIP3 OH277696 3.899 0.175 3.456 0.3868 0.1840 -0.4099 7041TIP3 H177697 3.989 0.172 3.488 0.8822 0.8564 -1.6731 7041TIP3 H277698 3.851 0.115 3.513 1.8088 -0.8934 -0.3028 7042TIP3 OH277699 2.603 6.804 11.478 0.0417 0.4132 0.1399 7042TIP3 H177700 2.585 6.739 11.545 1.4838 0.0493 0.2123 7042TIP3 H277701 2.666 6.762 11.419 -1.2081 0.7183 -1.4769 7043TIP3 OH277702 6.226 5.281 10.017 0.2343 -0.2252 0.4447 7043TIP3 H177703 6.215 5.257 10.109 -1.3104 -0.8528 0.1283 7043TIP3 H277704 6.145 5.326 9.994 0.2198 -0.8835 -0.8574 7044TIP3 OH277705 9.520 8.142 10.912 -0.2074 0.3378 -0.3951 7044TIP3 H177706 9.481 8.228 10.927 -0.6123 0.2095 -0.6880 7044TIP3 H277707 9.585 8.133 10.981 -0.0770 0.9327 -0.4341 7045TIP3 OH277708 1.706 7.515 12.726 -0.3687 -0.2776 -0.1037 7045TIP3 H177709 1.664 7.469 12.798 -0.6884 0.8041 0.4299 7045TIP3 H277710 1.799 7.516 12.750 -0.4476 -0.0910 0.2092 7046TIP3 OH277711 5.160 2.547 8.614 -0.4952 -0.2801 -0.5283 7046TIP3 H177712 5.192 2.636 8.604 2.0174 -1.0817 -0.3670 7046TIP3 H277713 5.136 2.540 8.707 -1.4485 0.4205 -0.7116 7047TIP3 OH277714 6.891 0.305 4.671 -0.0942 0.2214 -0.2184 7047TIP3 H177715 6.983 0.283 4.652 -0.2203 -0.1008 -0.4809 7047TIP3 H277716 6.860 0.231 4.723 -0.4102 -0.0420 -0.7637 7048TIP3 OH277717 1.297 3.485 9.845 0.1189 0.2595 -0.2737 7048TIP3 H177718 1.269 3.404 9.889 0.5729 -0.5633 -1.4421 7048TIP3 H277719 1.295 3.551 9.913 -0.3567 -0.7239 0.6982 7049TIP3 OH277720 11.350 0.877 9.875 0.4987 0.0615 -0.1418 7049TIP3 H177721 11.335 0.822 9.951 2.9435 0.8217 1.0026 7049TIP3 H277722 11.357 0.966 9.911 0.2485 0.6466 -1.4661 7050TIP3 OH277723 1.220 1.304 3.894 -0.6427 0.2981 -0.9597 7050TIP3 H177724 1.277 1.371 3.932 0.1774 0.2443 -2.0156 7050TIP3 H277725 1.135 1.346 3.887 -0.9093 0.1913 1.1868 7051TIP3 OH277726 3.042 5.038 8.908 -0.1107 -0.2422 0.0042 7051TIP3 H177727 3.069 5.125 8.878 -0.4285 0.1786 0.8849 7051TIP3 H277728 2.949 5.047 8.927 -0.2281 -0.8842 -0.2661 7052TIP3 OH277729 5.630 3.844 12.081 -0.2086 1.0766 0.3384 7052TIP3 H177730 5.667 3.895 12.009 0.5849 -1.2644 -1.0101 7052TIP3 H277731 5.703 3.790 12.112 -1.6752 -1.4435 -0.3594 7053TIP3 OH277732 6.313 0.238 5.312 0.2935 -0.2531 -0.5042 7053TIP3 H177733 6.242 0.296 5.339 0.5645 0.5762 -1.5078 7053TIP3 H277734 6.367 0.291 5.254 0.0859 -1.7437 -2.1509 7054TIP3 OH277735 6.060 9.607 12.713 0.3493 0.7819 0.1456 7054TIP3 H177736 6.102 9.683 12.672 0.8277 1.5439 1.9366 7054TIP3 H277737 6.133 9.556 12.749 -0.1266 2.3027 3.6003 7055TIP3 OH277738 4.572 4.465 0.889 0.0649 -0.1085 0.1180 7055TIP3 H177739 4.582 4.496 0.800 2.2716 -2.8837 -0.7564 7055TIP3 H277740 4.594 4.540 0.944 1.7612 0.8374 -1.7493 7056TIP3 OH277741 5.801 2.918 2.816 -0.4621 0.0916 -0.1604 7056TIP3 H177742 5.783 2.824 2.813 0.8814 -0.1619 -1.8370 7056TIP3 H277743 5.838 2.938 2.730 2.2970 1.5096 1.2189 7057TIP3 OH277744 6.198 8.656 10.991 -0.2919 0.7700 0.3136 7057TIP3 H177745 6.208 8.745 10.959 -1.4270 -0.3731 -3.9730 7057TIP3 H277746 6.286 8.619 10.989 -0.2018 1.0257 -0.6785 7058TIP3 OH277747 11.240 8.769 0.763 0.3073 0.4058 0.2279 7058TIP3 H177748 11.198 8.695 0.806 0.8139 0.1287 0.2511 7058TIP3 H277749 11.169 8.813 0.716 0.0436 -0.2301 0.0159 7059TIP3 OH277750 7.764 5.082 1.848 -0.0828 0.0716 -0.6601 7059TIP3 H177751 7.771 5.009 1.910 2.5262 1.1982 0.5219 7059TIP3 H277752 7.754 5.040 1.763 2.1927 -1.7992 -0.1307 7060TIP3 OH277753 4.202 6.972 10.361 0.4151 0.2083 -0.1405 7060TIP3 H177754 4.252 6.911 10.415 -1.3950 -1.2665 -0.0270 7060TIP3 H277755 4.114 6.968 10.397 -0.8351 -0.6921 -3.0026 7061TIP3 OH277756 2.866 7.610 12.500 0.1035 -0.3578 0.2612 7061TIP3 H177757 2.872 7.703 12.478 0.1911 -0.6555 -1.0547 7061TIP3 H277758 2.835 7.568 12.419 -0.9396 -1.3413 1.1440 7062TIP3 OH277759 3.315 2.035 1.128 -0.1927 -0.1879 -0.4772 7062TIP3 H177760 3.400 2.075 1.141 -0.2820 -0.4839 1.3458 7062TIP3 H277761 3.333 1.941 1.123 0.0333 -0.1289 -4.8493 7063TIP3 OH277762 1.150 9.076 11.394 0.2885 0.4264 0.2331 7063TIP3 H177763 1.207 9.083 11.471 -0.4974 -1.2810 1.0447 7063TIP3 H277764 1.079 9.137 11.411 0.1518 0.1016 0.8471 7064TIP3 OH277765 2.100 11.259 1.862 -0.2277 -0.0105 -0.6095 7064TIP3 H177766 2.011 11.228 1.876 0.3136 -0.3720 3.0306 7064TIP3 H277767 2.109 11.333 1.922 2.0549 -0.3321 -0.4833 7065TIP3 OH277768 11.583 4.229 2.480 0.6466 0.2411 0.2884 7065TIP3 H177769 11.538 4.301 2.436 1.5015 0.9425 0.5589 7065TIP3 H277770 11.601 4.166 2.410 1.3573 1.0230 -0.2434 7066TIP3 OH277771 6.494 1.496 9.056 -0.1772 -0.0216 -0.2061 7066TIP3 H177772 6.409 1.454 9.039 -0.7364 1.3997 -1.1550 7066TIP3 H277773 6.529 1.449 9.132 -1.1391 -1.5971 -0.6717 7067TIP3 OH277774 0.540 1.420 2.222 -0.2483 -0.5514 -0.3301 7067TIP3 H177775 0.548 1.347 2.283 -0.4812 0.7108 1.2696 7067TIP3 H277776 0.456 1.459 2.242 1.0353 1.8187 0.8152 7068TIP3 OH277777 8.316 10.553 2.331 0.1686 0.0865 -0.0985 7068TIP3 H177778 8.381 10.590 2.390 0.1024 -0.7966 0.5594 7068TIP3 H277779 8.343 10.582 2.244 -0.3641 2.3344 0.4321 7069TIP3 OH277780 11.068 10.403 12.585 0.0440 -0.1238 -0.3103 7069TIP3 H177781 11.026 10.387 12.669 0.0585 0.1584 -0.2485 7069TIP3 H277782 11.141 10.461 12.606 0.3208 -0.4175 -0.4515 7070TIP3 OH277783 4.170 5.804 2.778 -0.2092 -0.6769 0.1173 7070TIP3 H177784 4.227 5.880 2.767 -0.6002 0.1036 2.8503 7070TIP3 H277785 4.119 5.800 2.697 2.1391 -0.1009 -1.4991 7071TIP3 OH277786 6.688 5.303 3.868 -0.1060 0.5913 -0.2703 7071TIP3 H177787 6.642 5.387 3.875 0.8696 1.1111 0.1842 7071TIP3 H277788 6.653 5.250 3.939 -2.1035 -0.1195 -1.6801 7072TIP3 OH277789 3.909 0.494 8.942 -0.3031 -0.2682 -0.1942 7072TIP3 H177790 3.908 0.419 9.002 -1.2357 0.7363 1.1346 7072TIP3 H277791 3.895 0.456 8.855 -0.8014 -1.6348 0.4486 7073TIP3 OH277792 7.895 2.581 8.564 0.3909 0.2089 0.1864 7073TIP3 H177793 7.881 2.661 8.514 -2.2018 0.4215 1.0689 7073TIP3 H277794 7.807 2.544 8.576 1.4482 -2.5604 0.1901 7074TIP3 OH277795 8.365 4.215 12.276 0.0546 -0.1060 -0.2996 7074TIP3 H177796 8.323 4.211 12.190 -0.4439 0.0766 -0.0685 7074TIP3 H277797 8.425 4.289 12.270 -0.6852 0.5162 -0.1841 7075TIP3 OH277798 10.049 1.055 0.064 -0.3692 -0.3505 -0.3002 7075TIP3 H177799 10.046 1.151 0.057 -0.3150 -0.3088 0.2072 7075TIP3 H277800 10.142 1.034 0.073 -0.2054 -0.5949 -2.1667 7076TIP3 OH277801 0.581 6.395 3.274 0.2794 -0.0713 0.3105 7076TIP3 H177802 0.496 6.350 3.279 0.5453 -0.4587 2.1155 7076TIP3 H277803 0.627 6.352 3.202 0.4023 -2.5546 1.7440 7077TIP3 OH277804 8.981 1.075 0.912 0.2689 0.4128 -0.0890 7077TIP3 H177805 8.979 0.989 0.954 0.6019 -1.1976 -3.1013 7077TIP3 H277806 8.926 1.065 0.834 1.2632 2.5818 -1.1524 7078TIP3 OH277807 6.456 5.426 11.735 -0.7472 -0.3019 0.0851 7078TIP3 H177808 6.375 5.379 11.712 -0.7249 0.5593 -1.9878 7078TIP3 H277809 6.444 5.513 11.697 0.7907 0.1365 0.5442 7079TIP3 OH277810 1.619 11.152 10.557 0.0587 -0.0835 -0.1404 7079TIP3 H177811 1.642 11.222 10.496 2.5077 0.8590 1.6751 7079TIP3 H277812 1.639 11.071 10.510 -0.8042 0.4762 -1.5312 7080TIP3 OH277813 10.711 6.277 3.337 -0.1399 -0.1279 -0.1286 7080TIP3 H177814 10.749 6.362 3.356 -0.3999 -0.3151 1.3658 7080TIP3 H277815 10.779 6.214 3.361 0.9052 -0.3441 -3.3031 7081TIP3 OH277816 7.647 7.212 8.264 0.2854 0.3177 0.1045 7081TIP3 H177817 7.738 7.182 8.256 -0.3630 -1.9624 0.3963 7081TIP3 H277818 7.653 7.307 8.267 2.9384 0.2265 2.7761 7082TIP3 OH277819 5.219 3.981 3.733 0.0295 0.3434 -0.0695 7082TIP3 H177820 5.135 3.965 3.775 0.2751 -0.3416 0.1712 7082TIP3 H277821 5.282 3.934 3.787 0.2772 -1.0730 -1.5108 7083TIP3 OH277822 8.627 2.279 8.983 -0.1436 -0.1531 0.3141 7083TIP3 H177823 8.566 2.352 8.990 2.8386 2.5349 0.6113 7083TIP3 H277824 8.623 2.253 8.891 -1.3605 0.2579 0.2352 7084TIP3 OH277825 2.633 4.309 1.228 -0.3149 0.1678 -0.6249 7084TIP3 H177826 2.594 4.339 1.310 2.1475 1.7023 0.1115 7084TIP3 H277827 2.566 4.325 1.161 -0.9164 2.8281 0.5006 7085TIP3 OH277828 2.320 8.505 1.894 0.0340 -0.4832 0.0305 7085TIP3 H177829 2.279 8.456 1.965 0.7315 -0.6117 0.3552 7085TIP3 H277830 2.264 8.489 1.818 -0.9827 0.0300 0.6467 7086TIP3 OH277831 9.611 0.231 9.615 0.2702 0.4911 -0.0213 7086TIP3 H177832 9.694 0.212 9.572 0.5362 1.1982 0.1645 7086TIP3 H277833 9.545 0.187 9.562 0.5033 1.9198 -1.5804 7087TIP3 OH277834 5.609 1.986 9.573 0.4136 0.2186 -0.2161 7087TIP3 H177835 5.704 1.997 9.581 0.2529 2.1789 -0.6450 7087TIP3 H277836 5.599 1.916 9.508 1.6081 1.4782 -1.8612 7088TIP3 OH277837 11.533 2.349 2.880 0.2254 0.2023 -1.0184 7088TIP3 H177838 11.459 2.410 2.877 0.6288 0.6747 -1.5465 7088TIP3 H277839 11.530 2.302 2.797 -1.1600 -1.8288 0.0960 7089TIP3 OH277840 2.265 1.655 2.371 -0.4130 0.4049 0.5452 7089TIP3 H177841 2.246 1.674 2.463 -1.0751 -1.0772 0.7395 7089TIP3 H277842 2.183 1.671 2.326 -0.3841 0.0805 0.3781 7090TIP3 OH277843 4.910 9.745 0.033 0.0451 0.9444 -0.5143 7090TIP3 H177844 4.887 9.745 0.126 0.2018 -0.2637 -0.4583 7090TIP3 H277845 4.933 9.654 0.014 -1.0368 0.9335 -1.9950 7091TIP3 OH277846 5.896 3.951 4.717 0.5251 0.0024 -0.3763 7091TIP3 H177847 5.886 4.034 4.763 -0.9291 0.9150 -2.1819 7091TIP3 H277848 5.981 3.957 4.674 0.7464 0.2377 0.0910 7092TIP3 OH277849 -0.032 6.504 7.969 -0.2309 -0.0426 -0.5330 7092TIP3 H177850 -0.007 6.595 7.954 -0.5482 -0.1339 -1.6476 7092TIP3 H277851 0.042 6.452 7.937 -0.4946 -0.2133 -0.8644 7093TIP3 OH277852 7.789 8.094 0.566 0.4785 0.2432 -0.5185 7093TIP3 H177853 7.811 8.181 0.531 0.9610 -0.8008 -3.0355 7093TIP3 H277854 7.860 8.038 0.536 -1.6299 -1.7207 -2.1539 7094TIP3 OH277855 9.438 11.654 4.883 0.4816 0.0491 -0.2978 7094TIP3 H177856 9.510 11.698 4.929 -0.7427 2.0431 -0.1455 7094TIP3 H277857 9.473 11.569 4.858 3.1764 1.2517 -0.9687 7095TIP3 OH277858 1.853 7.517 12.051 -0.5392 -0.3136 -0.4728 7095TIP3 H177859 1.861 7.608 12.022 0.1015 0.3078 1.4460 7095TIP3 H277860 1.935 7.476 12.023 -0.0541 0.1939 0.1645 7096TIP3 OH277861 2.478 8.000 10.066 0.1053 -0.2974 0.3849 7096TIP3 H177862 2.495 8.027 9.976 1.4093 -1.6718 0.1795 7096TIP3 H277863 2.497 8.078 10.119 0.3051 0.2267 -0.4412 7097TIP3 OH277864 11.053 2.531 8.761 -0.3570 -0.5603 -0.0636 7097TIP3 H177865 10.971 2.532 8.810 -0.0804 -2.1001 0.4912 7097TIP3 H277866 11.045 2.455 8.704 0.3870 -0.2811 -0.5552 7098TIP3 OH277867 6.459 2.850 9.769 -0.4475 -0.2842 0.6467 7098TIP3 H177868 6.526 2.911 9.739 -1.3727 0.3553 -0.1805 7098TIP3 H277869 6.377 2.890 9.742 -1.0948 -1.7328 0.4024 7099TIP3 OH277870 6.775 4.153 10.311 -0.3213 0.1712 -0.1599 7099TIP3 H177871 6.803 4.225 10.367 1.6289 -0.3349 -0.4008 7099TIP3 H277872 6.856 4.122 10.270 -1.3119 -1.2433 -1.1399 7100TIP3 OH277873 0.463 4.352 10.391 0.6277 -0.5429 0.3684 7100TIP3 H177874 0.519 4.428 10.379 0.0341 -0.1394 0.0794 7100TIP3 H277875 0.478 4.298 10.313 1.6096 -1.0939 0.9317 7101TIP3 OH277876 8.065 1.717 2.698 0.0048 0.1306 -0.2780 7101TIP3 H177877 8.060 1.630 2.737 1.2818 0.3588 0.4351 7101TIP3 H277878 7.994 1.766 2.740 0.0316 -0.2356 0.2078 7102TIP3 OH277879 7.365 6.141 10.940 0.0127 -0.9716 0.4078 7102TIP3 H177880 7.288 6.118 10.887 0.8827 -2.8756 -0.1190 7102TIP3 H277881 7.402 6.057 10.966 1.6298 -0.0914 1.0900 7103TIP3 OH277882 3.250 11.344 13.048 -0.3848 0.1561 0.0055 7103TIP3 H177883 3.282 11.329 12.959 1.5076 -0.0150 0.6658 7103TIP3 H277884 3.216 11.259 13.076 -0.7511 0.1461 -0.4486 7104TIP3 OH277885 5.482 9.273 3.630 0.0534 -0.2108 -0.4362 7104TIP3 H177886 5.434 9.219 3.567 1.0931 -0.6962 -0.8403 7104TIP3 H277887 5.492 9.218 3.707 -2.5978 0.9153 0.8601 7105TIP3 OH277888 3.366 3.490 12.228 0.2622 0.3772 -0.0500 7105TIP3 H177889 3.385 3.568 12.281 0.4823 -0.0815 0.5694 7105TIP3 H277890 3.276 3.467 12.251 0.7836 -0.5791 1.1470 7106TIP3 OH277891 5.649 3.498 9.496 0.3513 -0.0718 0.2622 7106TIP3 H177892 5.728 3.452 9.525 -0.1500 -1.7742 -0.9651 7106TIP3 H277893 5.617 3.542 9.575 1.9070 -0.2732 1.0300 7107TIP3 OH277894 11.430 7.910 3.718 0.2230 0.2978 -0.7662 7107TIP3 H177895 11.433 7.864 3.635 1.3003 0.7558 -0.9885 7107TIP3 H277896 11.518 7.901 3.755 -0.3346 -0.2426 0.5232 7108TIP3 OH277897 9.080 2.016 4.071 -0.0954 0.1306 -0.4793 7108TIP3 H177898 9.116 1.994 3.985 1.6812 1.1803 -0.0548 7108TIP3 H277899 9.003 1.960 4.080 -0.2908 -0.0358 -2.7199 7109TIP3 OH277900 9.659 7.233 2.587 -0.0290 -0.8682 0.0130 7109TIP3 H177901 9.634 7.141 2.593 -0.6190 -0.6566 1.2350 7109TIP3 H277902 9.656 7.254 2.494 -2.9691 -1.2764 -0.0609 7110TIP3 OH277903 7.689 7.533 10.331 0.0970 -0.6402 -0.1376 7110TIP3 H177904 7.763 7.535 10.271 0.2651 -3.0488 -0.1173 7110TIP3 H277905 7.713 7.467 10.396 -0.7375 0.8038 1.7330 7111TIP3 OH277906 9.239 1.806 12.192 0.6620 -0.2172 -0.2752 7111TIP3 H177907 9.283 1.738 12.243 -1.2249 0.1350 2.0303 7111TIP3 H277908 9.213 1.871 12.257 -0.1483 1.2786 -2.0083 7112TIP3 OH277909 11.289 8.996 1.607 -0.5729 -0.5253 -0.0429 7112TIP3 H177910 11.363 8.955 1.652 -1.6753 -1.2832 1.1673 7112TIP3 H277911 11.304 8.978 1.514 1.6532 0.8811 -0.0422 7113TIP3 OH277912 0.480 7.469 11.418 -0.2925 0.0146 -0.3660 7113TIP3 H177913 0.472 7.463 11.323 -0.2865 -0.5600 -0.3338 7113TIP3 H277914 0.410 7.530 11.444 -0.2455 0.2327 -0.7419 7114TIP3 OH277915 6.820 9.410 4.711 0.0590 0.5397 0.0649 7114TIP3 H177916 6.770 9.421 4.631 -0.1638 0.9495 0.2598 7114TIP3 H277917 6.820 9.315 4.726 0.0833 0.4636 -0.4021 7115TIP3 OH277918 6.516 5.072 10.057 0.9139 0.1599 0.1306 7115TIP3 H177919 6.520 5.165 10.033 2.2039 -0.1490 -0.9921 7115TIP3 H277920 6.596 5.056 10.106 0.0114 -0.0694 1.5989 7116TIP3 OH277921 7.011 2.531 1.733 0.7119 -0.5072 -0.1035 7116TIP3 H177922 6.933 2.568 1.775 0.8075 -1.0063 0.5215 7116TIP3 H277923 6.976 2.481 1.658 0.4569 -0.4570 -0.0192 7117TIP3 OH277924 4.826 3.227 10.594 0.1105 -0.2876 0.5798 7117TIP3 H177925 4.788 3.167 10.659 0.5623 0.8770 1.9746 7117TIP3 H277926 4.751 3.256 10.541 -0.4586 -0.4067 1.3009 7118TIP3 OH277927 7.496 6.917 11.823 -0.4218 -0.1271 0.2208 7118TIP3 H177928 7.426 6.976 11.797 -0.4893 0.5571 1.8502 7118TIP3 H277929 7.573 6.974 11.834 0.0865 -0.6859 -0.3524 7119TIP3 OH277930 3.446 8.148 9.760 -0.2138 0.3172 -0.3262 7119TIP3 H177931 3.522 8.149 9.819 -0.1552 -2.0541 -0.3002 7119TIP3 H277932 3.460 8.224 9.703 2.7184 -0.6053 -0.9887 7120TIP3 OH277933 3.739 6.985 9.731 -0.4273 -0.1332 -0.3519 7120TIP3 H177934 3.735 7.077 9.705 1.5175 -0.4441 -1.9762 7120TIP3 H277935 3.740 6.936 9.649 -0.2095 -1.5444 0.4535 7121TIP3 OH277936 6.346 0.073 2.382 -0.0429 0.4326 -0.1623 7121TIP3 H177937 6.313 -0.012 2.355 -0.5476 0.6331 -0.1793 7121TIP3 H277938 6.269 0.121 2.412 -0.1008 1.6294 -2.0661 7122TIP3 OH277939 7.765 11.610 0.126 -0.3228 -0.6884 -0.1082 7122TIP3 H177940 7.834 11.577 0.068 1.1962 -0.5160 1.5318 7122TIP3 H277941 7.753 11.540 0.190 -0.1817 0.1238 0.8219 7123TIP3 OH277942 2.652 9.570 10.290 -0.3214 0.3143 0.2663 7123TIP3 H177943 2.619 9.514 10.220 0.0036 0.2801 0.1388 7123TIP3 H277944 2.697 9.641 10.245 -0.7586 0.6985 0.4252 7124TIP3 OH277945 2.314 3.699 0.548 0.1788 -0.1291 0.4215 7124TIP3 H177946 2.265 3.712 0.629 -0.4373 0.6544 -0.0745 7124TIP3 H277947 2.405 3.718 0.572 -0.0933 0.7583 0.7664 7125TIP3 OH277948 11.828 7.277 8.184 0.2122 -0.2978 -0.8568 7125TIP3 H177949 11.762 7.324 8.235 2.0330 0.7844 0.6679 7125TIP3 H277950 11.824 7.317 8.097 0.2424 1.2133 -0.1937 7126TIP3 OH277951 6.665 10.061 1.299 0.2331 0.2625 0.0090 7126TIP3 H177952 6.603 9.990 1.318 0.8380 -0.7330 -1.5090 7126TIP3 H277953 6.610 10.139 1.292 -0.6460 -0.3140 0.2788 7127TIP3 OH277954 7.774 2.678 8.832 0.0008 0.2742 0.2951 7127TIP3 H177955 7.679 2.670 8.844 0.0911 -1.6180 0.0279 7127TIP3 H277956 7.795 2.613 8.765 1.6717 -0.1957 1.2384 7128TIP3 OH277957 4.145 7.718 4.432 -0.1377 0.5354 0.2870 7128TIP3 H177958 4.214 7.763 4.482 0.8554 0.0878 -0.6355 7128TIP3 H277959 4.134 7.634 4.478 -0.0198 0.5853 0.4076 7129TIP3 OH277960 3.267 2.464 0.602 0.3009 -0.3754 0.1292 7129TIP3 H177961 3.188 2.473 0.656 -0.1870 -0.4037 -0.5528 7129TIP3 H277962 3.330 2.420 0.658 -0.0193 0.0466 0.8364 7130TIP3 OH277963 4.172 8.924 9.404 0.1721 0.2216 0.7142 7130TIP3 H177964 4.215 8.840 9.391 -0.6588 0.0102 -1.0630 7130TIP3 H277965 4.079 8.902 9.416 0.0568 0.8368 1.0017 7131TIP3 OH277966 4.358 7.418 1.167 -0.2988 -0.3649 0.7185 7131TIP3 H177967 4.406 7.347 1.126 -1.3071 0.3752 -1.9637 7131TIP3 H277968 4.300 7.375 1.230 -0.1086 -1.8135 -0.0566 7132TIP3 OH277969 6.408 5.753 5.183 0.0374 -0.2395 0.2999 7132TIP3 H177970 6.342 5.788 5.243 0.5249 0.1139 0.6469 7132TIP3 H277971 6.370 5.764 5.096 -1.4488 -2.4373 0.6171 7133TIP3 OH277972 5.238 11.365 12.677 -0.1899 0.1480 -0.5073 7133TIP3 H177973 5.217 11.451 12.641 0.1578 -0.4324 -2.2188 7133TIP3 H277974 5.225 11.305 12.603 1.9532 -0.9288 -0.0906 7134TIP3 OH277975 0.052 5.257 3.254 0.2575 0.1809 -0.2244 7134TIP3 H177976 0.027 5.171 3.218 -0.3550 -0.0371 0.6804 7134TIP3 H277977 0.050 5.244 3.349 -0.4322 1.3589 -0.0632 7135TIP3 OH277978 5.081 10.304 11.340 -0.7914 0.1322 -0.6895 7135TIP3 H177979 5.096 10.358 11.262 -1.0871 3.0605 1.1137 7135TIP3 H277980 5.005 10.344 11.383 -1.5780 -2.3039 0.3931 7136TIP3 OH277981 10.041 3.830 10.798 -0.2032 -0.1032 -0.0205 7136TIP3 H177982 9.986 3.908 10.811 1.2216 0.8447 0.6306 7136TIP3 H277983 10.044 3.788 10.883 -1.3723 -1.1833 -0.4886 7137TIP3 OH277984 6.593 8.152 0.253 0.1907 -0.2758 0.0785 7137TIP3 H177985 6.561 8.063 0.263 -0.2301 -0.1375 -0.0285 7137TIP3 H277986 6.688 8.144 0.260 0.2063 -0.8328 -0.6419 7138TIP3 OH277987 9.144 0.508 1.963 -0.6889 -0.1431 -0.3508 7138TIP3 H177988 9.219 0.474 1.916 -0.3925 -0.8664 0.6165 7138TIP3 H277989 9.172 0.594 1.994 -1.3548 0.9694 -2.5815 7139TIP3 OH277990 6.361 2.968 4.150 -0.2989 0.1226 0.0727 7139TIP3 H177991 6.379 2.979 4.057 0.5785 0.2283 0.2375 7139TIP3 H277992 6.277 2.922 4.154 0.1156 -0.7454 -0.7835 7140TIP3 OH277993 10.658 6.341 1.013 -0.7694 -0.0222 -0.0396 7140TIP3 H177994 10.601 6.416 0.992 1.2368 1.6059 -0.0493 7140TIP3 H277995 10.643 6.325 1.106 -3.2155 -1.4716 -0.6059 7141TIP3 OH277996 9.437 11.190 9.383 -0.3371 0.0018 -0.1402 7141TIP3 H177997 9.480 11.262 9.337 -2.1718 0.1002 -1.8736 7141TIP3 H277998 9.497 11.166 9.453 1.5314 1.4429 -1.1679 7142TIP3 OH277999 3.440 7.648 3.994 -0.5588 0.6238 0.0627 7142TIP3 H178000 3.405 7.635 4.082 -0.0185 1.7777 0.4636 7142TIP3 H278001 3.363 7.652 3.938 -0.9871 1.3004 0.6866 7143TIP3 OH278002 0.769 0.080 10.877 -0.0148 0.0742 0.2118 7143TIP3 H178003 0.711 0.138 10.828 0.0995 1.3211 1.4979 7143TIP3 H278004 0.857 0.108 10.853 0.1192 -1.4679 -1.3263 7144TIP3 OH278005 6.734 9.487 8.598 -0.0216 0.2102 0.0765 7144TIP3 H178006 6.794 9.482 8.673 -0.0027 0.0372 0.0514 7144TIP3 H278007 6.649 9.505 8.638 -0.2804 -1.3309 0.2750 7145TIP3 OH278008 10.050 7.850 1.259 0.2955 0.0211 -0.5051 7145TIP3 H178009 10.103 7.777 1.290 0.1175 0.1445 0.1013 7145TIP3 H278010 10.086 7.871 1.173 -0.3837 -1.5366 -1.2244 7146TIP3 OH278011 4.404 6.825 2.235 -0.1794 0.3259 -0.7746 7146TIP3 H178012 4.418 6.905 2.185 -0.7932 -0.2594 -1.9304 7146TIP3 H278013 4.409 6.853 2.327 1.8233 1.2676 -1.1262 7147TIP3 OH278014 8.053 10.837 12.704 0.0440 0.1328 -0.0894 7147TIP3 H178015 7.981 10.884 12.746 -2.0994 -1.9637 -1.1962 7147TIP3 H278016 8.088 10.780 12.773 -2.2068 -1.8863 -0.4586 7148TIP3 OH278017 6.288 6.661 11.240 -0.0325 -0.4447 -0.9360 7148TIP3 H178018 6.297 6.752 11.267 -0.8130 -0.7728 0.4824 7148TIP3 H278019 6.366 6.645 11.186 0.4326 0.8734 -0.6955 7149TIP3 OH278020 4.727 1.817 0.890 -0.1548 -0.1641 0.0700 7149TIP3 H178021 4.714 1.912 0.887 -2.0192 -0.3955 -0.4472 7149TIP3 H278022 4.699 1.792 0.978 -1.2021 -0.3844 -0.2988 7150TIP3 OH278023 9.042 7.783 10.775 0.9128 -0.3023 -0.5779 7150TIP3 H178024 8.948 7.772 10.787 0.8566 -0.0651 -0.7930 7150TIP3 H278025 9.081 7.730 10.844 0.6296 -0.7842 -0.7794 7151TIP3 OH278026 6.017 2.616 2.759 0.5554 0.0888 0.1629 7151TIP3 H178027 5.925 2.643 2.766 0.8456 1.8631 -1.8316 7151TIP3 H278028 6.022 2.535 2.811 -2.3830 -0.7043 -0.5822 7152TIP3 OH278029 8.033 1.888 10.852 -0.0747 0.7710 -0.3322 7152TIP3 H178030 8.066 1.968 10.812 -1.0827 0.3990 -2.0350 7152TIP3 H278031 8.021 1.910 10.944 -1.8532 3.1067 -1.0364 7153TIP3 OH278032 8.540 9.407 2.107 -0.2027 0.6467 -0.3784 7153TIP3 H178033 8.517 9.484 2.055 -0.5421 1.6648 1.1897 7153TIP3 H278034 8.635 9.406 2.108 -0.1913 1.3827 0.0304 7154TIP3 OH278035 11.357 1.195 8.968 0.9716 -0.1420 0.3999 7154TIP3 H178036 11.417 1.208 8.895 0.7467 0.5147 0.3237 7154TIP3 H278037 11.273 1.175 8.927 0.7254 0.7327 0.4541 7155TIP3 OH278038 2.455 2.322 1.156 0.3203 -0.3715 -0.1298 7155TIP3 H178039 2.378 2.268 1.174 -0.4435 -0.0108 -2.0170 7155TIP3 H278040 2.498 2.278 1.082 0.9187 0.4046 -0.2563 7156TIP3 OH278041 10.271 3.771 11.238 -0.1526 0.4511 0.4301 7156TIP3 H178042 10.212 3.816 11.298 -0.7177 1.5335 -0.8765 7156TIP3 H278043 10.269 3.824 11.158 1.2509 -0.4494 -0.2487 7157TIP3 OH278044 0.580 11.732 9.088 0.2882 -0.1233 -0.0968 7157TIP3 H178045 0.494 11.750 9.049 0.0174 0.2892 0.6606 7157TIP3 H278046 0.619 11.819 9.100 0.1746 -0.2075 0.9567 7158TIP3 OH278047 11.683 4.527 9.367 0.1136 -0.1342 0.0830 7158TIP3 H178048 11.674 4.553 9.276 0.5354 1.1577 0.3837 7158TIP3 H278049 11.765 4.567 9.396 -0.2459 -0.1142 1.1524 7159TIP3 OH278050 4.549 6.870 4.742 0.2135 0.5620 0.1119 7159TIP3 H178051 4.579 6.807 4.806 -1.2456 0.4088 0.6774 7159TIP3 H278052 4.613 6.864 4.671 -0.7102 -2.7370 -0.6162 7160TIP3 OH278053 8.316 2.415 1.376 0.2626 0.0171 -0.2451 7160TIP3 H178054 8.354 2.329 1.361 2.4771 0.3365 2.6903 7160TIP3 H278055 8.320 2.428 1.470 -1.3622 2.7772 -0.4226 7161TIP3 OH278056 10.262 0.814 12.430 -0.0693 0.1001 0.0120 7161TIP3 H178057 10.309 0.869 12.367 -2.2831 1.3619 -0.6203 7161TIP3 H278058 10.198 0.766 12.377 -1.3512 0.4900 1.1582 7162TIP3 OH278059 11.054 1.784 4.789 -0.1564 -0.2847 0.0383 7162TIP3 H178060 11.116 1.824 4.849 1.0252 0.3591 -1.5407 7162TIP3 H278061 11.097 1.704 4.758 -0.8615 -0.7509 0.2139 7163TIP3 OH278062 1.584 6.882 1.633 0.7995 0.1870 -0.2364 7163TIP3 H178063 1.601 6.871 1.539 -0.4172 0.2562 -0.4877 7163TIP3 H278064 1.502 6.931 1.636 -0.9831 -2.6517 0.8305 7164TIP3 OH278065 9.122 5.441 3.439 -0.0169 0.0866 0.8105 7164TIP3 H178066 9.095 5.349 3.435 2.4786 -0.6776 -0.6033 7164TIP3 H278067 9.147 5.463 3.349 -0.5266 2.1699 1.1247 7165TIP3 OH278068 3.338 0.183 5.018 0.1865 -0.5876 -0.2394 7165TIP3 H178069 3.361 0.114 5.080 -1.6108 -0.5887 0.4818 7165TIP3 H278070 3.418 0.235 5.009 0.1058 0.3967 3.3532 7166TIP3 OH278071 0.796 4.185 2.910 0.7038 0.3837 -0.2497 7166TIP3 H178072 0.781 4.091 2.925 0.5507 0.5031 0.3845 7166TIP3 H278073 0.747 4.204 2.831 -1.1677 0.3974 0.8478 7167TIP3 OH278074 7.227 11.042 1.093 0.0134 -0.4286 -0.0181 7167TIP3 H178075 7.158 11.097 1.056 -0.7663 -1.0024 0.5500 7167TIP3 H278076 7.209 10.954 1.060 0.3902 -0.6107 0.2425 7168TIP3 OH278077 10.414 1.695 2.329 0.1769 0.0236 -0.3473 7168TIP3 H178078 10.420 1.637 2.253 0.2696 0.8527 -0.9896 7168TIP3 H278079 10.394 1.781 2.292 0.9727 0.5981 0.5065 7169TIP3 OH278080 6.410 11.772 10.140 -0.0132 0.5629 0.3524 7169TIP3 H178081 6.485 11.793 10.197 0.1635 2.9218 -0.6096 7169TIP3 H278082 6.344 11.736 10.199 1.6639 -1.0777 1.3166 7170TIP3 OH278083 0.908 0.539 4.016 0.3474 -0.0046 0.0505 7170TIP3 H178084 0.919 0.459 4.069 1.5213 -0.5770 -0.9976 7170TIP3 H278085 0.888 0.507 3.928 -1.7671 0.9401 0.1451 7171TIP3 OH278086 6.918 2.935 9.823 0.2306 -0.5716 -0.5028 7171TIP3 H178087 7.013 2.934 9.835 0.2069 1.9325 0.8541 7171TIP3 H278088 6.886 2.987 9.898 -2.2201 -1.4320 -0.8651 7172TIP3 OH278089 0.208 4.851 12.582 -0.1219 -0.3432 -0.2945 7172TIP3 H178090 0.271 4.911 12.542 0.4569 -1.7951 -1.6867 7172TIP3 H278091 0.147 4.908 12.628 0.4883 1.2956 -1.4082 7173TIP3 OH278092 5.694 10.603 3.040 0.7737 0.4168 0.4881 7173TIP3 H178093 5.631 10.536 3.011 0.1899 0.2256 2.0970 7173TIP3 H278094 5.639 10.674 3.074 1.3834 1.8138 -1.3205 7174TIP3 OH278095 5.099 4.861 12.497 -0.3824 -0.1468 0.1350 7174TIP3 H178096 5.140 4.869 12.410 1.3699 0.2964 0.9554 7174TIP3 H278097 5.062 4.948 12.514 -2.2531 -0.6992 -0.8427 7175TIP3 OH278098 2.089 1.508 0.141 -0.2019 0.3106 -0.1668 7175TIP3 H178099 2.130 1.460 0.069 1.4209 0.9779 0.2891 7175TIP3 H278100 2.142 1.586 0.152 -2.5318 2.0630 -0.5940 7176TIP3 OH278101 8.233 6.355 1.412 -0.9523 0.2150 -0.0114 7176TIP3 H178102 8.291 6.384 1.482 -1.9260 2.2330 0.0338 7176TIP3 H278103 8.219 6.433 1.358 -1.0500 -1.0247 -1.8869 7177TIP3 OH278104 3.519 1.224 0.352 -0.2876 -0.0478 0.2353 7177TIP3 H178105 3.457 1.175 0.297 -3.0275 3.1362 0.1581 7177TIP3 H278106 3.506 1.189 0.440 -0.3688 -1.0665 -0.1642 7178TIP3 OH278107 6.190 5.145 10.945 -0.3221 -0.1026 -0.0423 7178TIP3 H178108 6.205 5.147 10.850 -2.4674 1.0842 -0.4341 7178TIP3 H278109 6.176 5.236 10.969 -3.0382 -0.6172 0.7480 7179TIP3 OH278110 8.003 10.190 12.825 0.2941 0.1702 -0.5495 7179TIP3 H178111 8.068 10.223 12.886 0.8932 -0.2447 -0.9444 7179TIP3 H278112 7.986 10.100 12.855 -0.0943 0.2765 -0.4493 7180TIP3 OH278113 3.811 7.276 3.135 0.1139 -0.4903 1.0025 7180TIP3 H178114 3.811 7.191 3.091 1.8974 -0.4843 0.9205 7180TIP3 H278115 3.720 7.306 3.129 -0.0603 -1.2572 -1.1839 7181TIP3 OH278116 6.695 0.030 12.158 0.5793 0.4183 0.2480 7181TIP3 H178117 6.654 0.064 12.078 0.9401 -0.9492 -0.5422 7181TIP3 H278118 6.661 0.086 12.228 -0.6631 0.9033 -0.7096 7182TIP3 OH278119 6.804 8.151 10.039 0.4677 0.2228 0.4478 7182TIP3 H178120 6.819 8.218 9.972 -0.9199 0.7679 0.6511 7182TIP3 H278121 6.775 8.074 9.991 -3.4710 1.4704 0.4760 7183TIP3 OH278122 4.570 3.967 3.978 -0.1194 0.2645 0.5703 7183TIP3 H178123 4.606 4.053 3.955 1.3207 -0.3891 0.2167 7183TIP3 H278124 4.480 3.968 3.946 -0.1870 1.7208 0.7816 7184TIP3 OH278125 10.958 1.224 9.330 -0.1159 0.1729 -0.2533 7184TIP3 H178126 10.865 1.235 9.349 -0.2677 1.1996 -1.5132 7184TIP3 H278127 11.002 1.279 9.394 -0.2420 -1.6406 1.4868 7185TIP3 OH278128 2.654 0.982 0.981 -0.2284 -0.0164 0.4978 7185TIP3 H178129 2.667 0.914 1.047 -0.4783 1.2498 1.9115 7185TIP3 H278130 2.720 1.049 1.003 -0.5894 0.6063 -0.2853 7186TIP3 OH278131 9.859 0.722 12.068 0.0032 0.6874 0.0191 7186TIP3 H178132 9.765 0.738 12.071 -0.6127 -2.4706 1.0821 7186TIP3 H278133 9.884 0.743 11.978 -2.3892 -1.2486 -1.2153 7187TIP3 OH278134 2.064 10.310 0.373 -0.4286 0.4238 -0.3679 7187TIP3 H178135 2.099 10.397 0.355 -0.0614 0.3281 -0.1408 7187TIP3 H278136 2.140 10.252 0.364 -0.4716 0.2429 0.3666 7188TIP3 OH278137 10.507 4.419 8.036 -0.6769 -0.2346 -0.4843 7188TIP3 H178138 10.567 4.458 7.973 0.2000 0.2722 0.6423 7188TIP3 H278139 10.420 4.435 7.999 -0.2388 1.0857 -0.9918 7189TIP3 OH278140 8.491 0.631 9.311 -0.7475 -0.1719 -0.2602 7189TIP3 H178141 8.498 0.672 9.225 0.7764 -0.6482 -0.3845 7189TIP3 H278142 8.415 0.673 9.352 -0.4847 1.2443 -1.1913 7190TIP3 OH278143 0.790 0.933 3.470 0.3118 0.1327 0.1852 7190TIP3 H178144 0.728 0.999 3.501 1.1959 1.6131 -1.0294 7190TIP3 H278145 0.869 0.950 3.521 0.9559 0.9086 -1.0163 7191TIP3 OH278146 4.758 5.995 3.011 -0.1030 0.6004 -0.1794 7191TIP3 H178147 4.723 6.082 2.989 -1.0877 0.6516 1.4428 7191TIP3 H278148 4.777 5.955 2.926 -0.0366 2.2309 -0.9726 7192TIP3 OH278149 0.971 5.573 1.072 -0.2248 0.0395 -0.6224 7192TIP3 H178150 0.951 5.665 1.053 0.2419 0.2044 -0.3454 7192TIP3 H278151 0.959 5.566 1.167 0.8455 0.1070 -0.4726 7193TIP3 OH278152 2.314 8.347 0.420 -0.1162 0.1932 -0.2442 7193TIP3 H178153 2.295 8.405 0.494 -0.6842 0.3560 -0.5209 7193TIP3 H278154 2.352 8.269 0.461 2.7658 1.5643 0.0151 7194TIP3 OH278155 6.653 3.658 2.248 -0.3152 -0.1275 0.2859 7194TIP3 H178156 6.681 3.749 2.260 0.3755 -0.2859 -0.0606 7194TIP3 H278157 6.586 3.662 2.180 -0.2892 0.1224 0.2740 7195TIP3 OH278158 2.624 5.225 4.908 -0.1431 0.1186 0.5631 7195TIP3 H178159 2.666 5.177 4.836 -1.1237 0.1559 -0.0556 7195TIP3 H278160 2.692 5.232 4.975 0.2455 -1.5443 0.4008 7196TIP3 OH278161 6.807 4.771 3.415 0.5556 -0.3772 0.3415 7196TIP3 H178162 6.889 4.820 3.407 1.2165 -1.5163 -0.1732 7196TIP3 H278163 6.748 4.830 3.462 1.5854 0.5641 0.4989 7197TIP3 OH278164 4.429 7.949 13.042 0.1198 0.7478 -0.0277 7197TIP3 H178165 4.492 7.886 13.008 -1.1307 -0.4688 -0.1451 7197TIP3 H278166 4.435 8.024 12.982 0.3173 -0.0103 -0.9785 7198TIP3 OH278167 0.816 2.340 3.317 -0.3837 -0.0646 0.0193 7198TIP3 H178168 0.733 2.345 3.269 0.5469 0.2057 -1.6118 7198TIP3 H278169 0.795 2.375 3.404 -2.8936 -3.4977 1.0201 7199TIP3 OH278170 1.223 9.757 11.554 0.5420 -0.1637 0.0325 7199TIP3 H178171 1.230 9.848 11.584 0.2555 0.0891 -0.6372 7199TIP3 H278172 1.313 9.731 11.533 0.6941 -0.2233 0.7540 7200TIP3 OH278173 9.740 0.934 1.572 0.7454 -0.5370 -0.1009 7200TIP3 H178174 9.757 0.994 1.499 3.4071 -0.9220 0.0971 7200TIP3 H278175 9.660 0.968 1.612 0.3410 0.8913 -1.9551 7201TIP3 OH278176 6.662 6.590 1.434 0.7357 -0.3673 -0.2375 7201TIP3 H178177 6.691 6.578 1.524 -2.0842 -0.7597 0.7143 7201TIP3 H278178 6.619 6.507 1.412 1.1843 -0.1956 -1.8957 7202TIP3 OH278179 1.380 9.994 10.586 -0.6645 -0.4059 -0.3649 7202TIP3 H178180 1.466 9.957 10.567 -0.5976 -0.1814 -0.4978 7202TIP3 H278181 1.320 9.919 10.582 -0.4747 -0.5615 -0.2704 7203TIP3 OH278182 1.344 6.348 4.990 -0.2675 -0.0905 0.5322 7203TIP3 H178183 1.403 6.326 4.917 -0.6198 2.8445 -0.8017 7203TIP3 H278184 1.402 6.381 5.058 -0.1067 -0.7009 0.6963 7204TIP3 OH278185 10.194 8.273 8.353 0.0896 -0.1097 0.3801 7204TIP3 H178186 10.148 8.279 8.270 -2.0014 -1.3411 1.3651 7204TIP3 H278187 10.258 8.202 8.341 0.4559 0.3415 -0.4217 7205TIP3 OH278188 1.730 10.761 13.082 -0.1616 0.1886 -0.2644 7205TIP3 H178189 1.706 10.846 13.120 -0.2277 -0.1709 0.5062 7205TIP3 H278190 1.693 10.696 13.141 1.8412 -0.3904 0.4338 7206TIP3 OH278191 7.652 0.623 10.387 0.8138 -0.0625 0.2341 7206TIP3 H178192 7.692 0.634 10.473 -0.0755 0.0507 0.6468 7206TIP3 H278193 7.660 0.710 10.346 -0.2292 0.3485 0.8628 7207TIP3 OH278194 2.478 2.146 1.910 0.0851 -0.2272 -0.5234 7207TIP3 H178195 2.426 2.188 1.842 1.2295 2.5046 0.1480 7207TIP3 H278196 2.420 2.080 1.948 -2.0404 1.0542 -1.3751 7208TIP3 OH278197 5.855 8.377 3.267 0.6702 -0.3831 0.2922 7208TIP3 H178198 5.804 8.321 3.325 0.4221 0.0471 0.4898 7208TIP3 H278199 5.857 8.462 3.311 -0.2807 0.2053 -0.7417 7209TIP3 OH278200 8.271 6.386 0.101 0.0821 -0.4506 0.2501 7209TIP3 H178201 8.192 6.438 0.085 0.3175 -0.1936 -0.0864 7209TIP3 H278202 8.343 6.440 0.068 0.4832 -0.3621 1.2053 7210TIP3 OH278203 4.488 3.412 3.325 -0.3020 0.6709 -0.4480 7210TIP3 H178204 4.478 3.507 3.318 -2.4296 0.4308 -1.2702 7210TIP3 H278205 4.496 3.382 3.234 -0.4890 -0.0116 -0.2472 7211TIP3 OH278206 1.017 7.621 3.048 -0.1388 0.9470 -0.2563 7211TIP3 H178207 1.008 7.708 3.009 1.7899 0.9553 -0.7934 7211TIP3 H278208 1.104 7.592 3.020 -1.6840 -2.2549 -2.3020 7212TIP3 OH278209 3.849 1.885 1.575 -0.8310 -0.7230 -0.1552 7212TIP3 H178210 3.853 1.808 1.632 -1.3874 -0.3325 0.4179 7212TIP3 H278211 3.780 1.939 1.613 0.0246 0.3880 -0.1555 7213TIP3 OH278212 10.004 2.591 1.415 -0.1949 0.3218 -0.6182 7213TIP3 H178213 9.916 2.612 1.384 -0.0969 0.5520 -0.7465 7213TIP3 H278214 10.033 2.671 1.458 -0.6561 -0.2646 0.8302 7214TIP3 OH278215 10.900 5.203 2.967 0.6740 0.2679 -0.3455 7214TIP3 H178216 10.966 5.227 3.032 0.2093 -0.3737 0.3874 7214TIP3 H278217 10.900 5.275 2.905 0.4728 1.3674 0.8921 7215TIP3 OH278218 0.496 8.743 4.753 -0.0729 0.8481 0.0831 7215TIP3 H178219 0.572 8.702 4.795 -0.5738 -1.6619 -1.3202 7215TIP3 H278220 0.422 8.720 4.809 -0.1995 0.8464 -0.0845 7216TIP3 OH278221 8.545 10.562 0.570 0.3635 0.3076 -0.4782 7216TIP3 H178222 8.582 10.474 0.560 -0.7739 -0.2345 -0.0929 7216TIP3 H278223 8.595 10.616 0.509 0.0838 -0.9048 -1.8325 7217TIP3 OH278224 8.184 3.010 9.461 0.4611 -0.2750 0.1437 7217TIP3 H178225 8.234 2.944 9.413 -0.7893 -0.9129 -0.3301 7217TIP3 H278226 8.142 2.961 9.532 -0.1180 0.0790 0.0585 7218TIP3 OH278227 1.753 4.613 10.261 -0.0443 0.1566 -0.0097 7218TIP3 H178228 1.846 4.591 10.265 -0.6240 -2.3765 1.7704 7218TIP3 H278229 1.710 4.531 10.236 -1.8262 1.3380 -1.0710 7219TIP3 OH278230 3.542 3.492 11.199 -0.8888 -0.5467 -0.1518 7219TIP3 H178231 3.570 3.403 11.221 -0.8100 -0.0581 1.9086 7219TIP3 H278232 3.589 3.512 11.118 -0.8582 -2.3483 -0.6260 7220TIP3 OH278233 7.610 0.051 4.443 0.0919 -0.0743 0.4705 7220TIP3 H178234 7.647 0.082 4.360 1.4548 -1.1498 0.6383 7220TIP3 H278235 7.656 0.100 4.510 0.3839 -0.5901 0.6494 7221TIP3 OH278236 10.093 6.163 0.639 0.2622 -0.1949 0.4985 7221TIP3 H178237 10.164 6.134 0.698 1.4238 0.0268 -0.7396 7221TIP3 H278238 10.063 6.245 0.678 -0.0126 -0.7886 1.5887 7222TIP3 OH278239 1.461 0.954 10.777 -0.8803 0.1443 -0.2076 7222TIP3 H178240 1.549 0.947 10.740 -0.0168 -0.2705 1.8211 7222TIP3 H278241 1.420 1.026 10.728 0.8880 0.9525 -0.5661 7223TIP3 OH278242 4.566 1.345 2.555 0.4016 0.1985 -0.1679 7223TIP3 H178243 4.639 1.406 2.566 -0.8309 1.6957 -0.0367 7223TIP3 H278244 4.497 1.396 2.515 -1.5676 -0.3857 2.2422 7224TIP3 OH278245 0.143 9.056 10.696 -0.0851 -0.6925 0.4354 7224TIP3 H178246 0.195 8.978 10.715 0.0749 -0.3945 1.2795 7224TIP3 H278247 0.191 9.127 10.738 -0.2342 -0.1330 -0.3153 7225TIP3 OH278248 5.147 6.697 1.088 -0.1116 0.1867 -0.1315 7225TIP3 H178249 5.213 6.665 1.150 -0.0410 1.3662 0.4407 7225TIP3 H278250 5.151 6.637 1.015 1.1607 -0.1343 0.1800 7226TIP3 OH278251 9.036 7.142 8.216 0.6914 -0.1058 0.1362 7226TIP3 H178252 8.996 7.191 8.145 0.3767 0.0758 0.4357 7226TIP3 H278253 9.004 7.185 8.296 1.5137 0.0724 0.3814 7227TIP3 OH278254 2.225 0.625 11.357 -0.9370 -0.6095 0.1169 7227TIP3 H178255 2.297 0.561 11.356 -0.8641 -0.5456 0.8494 7227TIP3 H278256 2.212 0.644 11.449 0.6663 2.2623 -0.1216 7228TIP3 OH278257 10.117 9.191 8.531 -0.4156 0.4652 -0.0325 7228TIP3 H178258 10.142 9.217 8.619 -1.4673 -0.6265 0.6080 7228TIP3 H278259 10.021 9.186 8.533 -0.3841 -1.1683 -0.7564 7229TIP3 OH278260 0.463 1.213 9.887 0.1733 -0.4085 0.3643 7229TIP3 H178261 0.550 1.182 9.863 0.4007 0.0258 0.6250 7229TIP3 H278262 0.407 1.186 9.813 0.3115 -1.6377 0.6838 7230TIP3 OH278263 8.182 10.461 11.533 -0.6252 -0.1675 0.0920 7230TIP3 H178264 8.119 10.399 11.496 -0.0157 -0.6250 -0.1947 7230TIP3 H278265 8.182 10.443 11.627 -1.0662 -0.0255 0.1219 7231TIP3 OH278266 7.989 3.506 11.515 0.0372 0.0601 -0.1393 7231TIP3 H178267 8.048 3.476 11.445 1.4753 1.2907 0.4889 7231TIP3 H278268 8.047 3.552 11.576 -1.6601 1.7164 0.2875 7232TIP3 OH278269 8.474 2.856 3.395 -0.2794 0.1213 -0.5014 7232TIP3 H178270 8.513 2.939 3.368 -0.1033 0.9248 1.9712 7232TIP3 H278271 8.529 2.789 3.356 0.9223 1.2027 -0.7337 7233TIP3 OH278272 1.058 7.133 3.284 -0.5093 0.4063 -0.4595 7233TIP3 H178273 0.980 7.179 3.316 0.0466 0.0636 1.5184 7233TIP3 H278274 1.039 7.041 3.301 -0.9733 -0.0154 -2.9780 7234TIP3 OH278275 10.695 1.806 2.947 -0.0887 0.5317 -1.0775 7234TIP3 H178276 10.704 1.809 2.852 -0.5946 0.0361 -1.1442 7234TIP3 H278277 10.749 1.731 2.973 -1.1024 -0.2278 -1.1230 7235TIP3 OH278278 10.637 5.528 0.494 0.1271 -0.2165 0.3875 7235TIP3 H178279 10.696 5.460 0.460 -1.0193 -0.3312 -1.5269 7235TIP3 H278280 10.590 5.559 0.417 -1.2967 0.8752 1.6495 7236TIP3 OH278281 3.717 10.124 4.336 0.3234 -0.1295 -0.4853 7236TIP3 H178282 3.735 10.076 4.256 1.3439 -0.1419 -0.2656 7236TIP3 H278283 3.759 10.073 4.405 0.2309 0.3546 -0.0633 7237TIP3 OH278284 3.380 10.297 3.767 -0.2234 -0.0556 0.7747 7237TIP3 H178285 3.330 10.287 3.848 -0.8674 -1.7285 0.2224 7237TIP3 H278286 3.411 10.208 3.748 0.1546 0.3623 -0.6604 7238TIP3 OH278287 10.681 11.733 10.747 0.0127 -0.3658 -0.7833 7238TIP3 H178288 10.743 11.672 10.787 1.0639 1.2085 0.0766 7238TIP3 H278289 10.728 11.771 10.673 -0.4148 -0.1254 -0.9350 7239TIP3 OH278290 3.391 9.536 12.854 -0.0863 -0.5734 -0.2326 7239TIP3 H178291 3.483 9.534 12.827 -0.1792 -0.4369 -0.5642 7239TIP3 H278292 3.378 9.453 12.901 0.6083 0.0673 1.1606 7240TIP3 OH278293 1.588 0.521 2.180 -0.1984 0.5151 0.0073 7240TIP3 H178294 1.638 0.600 2.159 -0.7274 0.4837 -1.5217 7240TIP3 H278295 1.612 0.459 2.111 -2.9989 0.8158 -1.3774 7241TIP3 OH278296 10.841 2.673 10.772 -0.1074 0.1726 0.0822 7241TIP3 H178297 10.888 2.610 10.826 -0.9709 -0.0460 0.6063 7241TIP3 H278298 10.787 2.618 10.714 0.1474 0.4195 -0.3957 7242TIP3 OH278299 1.529 10.206 9.344 -0.6559 0.0807 0.0103 7242TIP3 H178300 1.492 10.158 9.418 -1.1540 -1.0285 -0.9268 7242TIP3 H278301 1.588 10.269 9.384 2.2974 -3.1325 1.3067 7243TIP3 OH278302 1.125 9.897 12.849 0.5634 -0.3163 1.2973 7243TIP3 H178303 1.164 9.857 12.771 0.4001 -0.1390 1.1221 7243TIP3 H278304 1.050 9.842 12.870 -1.0426 1.1182 -0.2884 7244TIP3 OH278305 7.645 0.825 9.505 -0.6437 -0.4145 0.3362 7244TIP3 H178306 7.721 0.822 9.563 -1.0938 -2.2035 0.9178 7244TIP3 H278307 7.676 0.869 9.426 0.3098 1.0142 1.4575 7245TIP3 OH278308 6.438 6.623 10.138 -0.1164 0.0644 -0.8745 7245TIP3 H178309 6.515 6.679 10.150 0.1330 -0.5372 0.5607 7245TIP3 H278310 6.380 6.674 10.082 0.6058 1.2606 -0.5762 7246TIP3 OH278311 4.129 8.369 4.973 0.4292 0.0219 0.2912 7246TIP3 H178312 4.093 8.443 5.021 0.0580 -0.9187 1.5032 7246TIP3 H278313 4.072 8.359 4.897 1.8774 2.4535 -1.2651 7247TIP3 OH278314 1.854 2.427 0.955 -0.0257 -0.0831 -0.4911 7247TIP3 H178315 1.809 2.407 1.037 2.2310 -0.8816 0.6158 7247TIP3 H278316 1.938 2.464 0.981 0.3293 0.6325 -2.4649 7248TIP3 OH278317 8.316 7.292 12.726 -0.4082 0.1791 0.1382 7248TIP3 H178318 8.244 7.234 12.702 0.3687 -1.5404 1.6884 7248TIP3 H278319 8.290 7.329 12.810 -0.4301 1.2955 -0.3447 7249TIP3 OH278320 9.092 7.733 9.017 -0.3650 -0.5326 -0.0209 7249TIP3 H178321 9.182 7.758 9.041 -0.4071 -1.0402 0.6842 7249TIP3 H278322 9.103 7.665 8.952 -0.2207 -1.0550 0.5358 7250TIP3 OH278323 7.229 3.996 3.763 0.0665 -0.5977 1.1508 7250TIP3 H178324 7.301 3.935 3.750 -0.5113 -0.7672 -1.7437 7250TIP3 H278325 7.151 3.949 3.735 -0.3203 1.5210 -1.7666 7251TIP3 OH278326 6.948 10.884 9.587 -1.0035 0.1805 -0.4421 7251TIP3 H178327 6.905 10.859 9.505 -0.6108 -0.1652 -0.5409 7251TIP3 H278328 6.878 10.928 9.637 -1.7627 -1.2842 -0.1685 7252TIP3 OH278329 5.475 1.323 9.523 -0.1559 -0.1912 -0.8942 7252TIP3 H178330 5.513 1.300 9.439 -0.3785 -1.3713 -0.6954 7252TIP3 H278331 5.503 1.413 9.539 2.4913 -0.9265 -0.8072 7253TIP3 OH278332 2.182 1.293 2.057 0.0939 0.0153 0.4580 7253TIP3 H178333 2.108 1.234 2.074 -0.0457 -0.0676 -0.4099 7253TIP3 H278334 2.190 1.345 2.138 -1.3468 0.4874 0.3266 7254TIP3 OH278335 3.865 9.258 2.486 0.4498 0.3090 0.6468 7254TIP3 H178336 3.840 9.204 2.561 0.3757 0.2353 0.5694 7254TIP3 H278337 3.827 9.213 2.410 -0.9004 1.2503 0.7287 7255TIP3 OH278338 11.406 7.146 4.267 -0.2759 0.4206 0.2974 7255TIP3 H178339 11.373 7.057 4.256 -0.8286 0.5373 0.9179 7255TIP3 H278340 11.501 7.136 4.276 -0.3167 -0.0900 0.1646 7256TIP3 OH278341 1.075 7.814 9.525 -0.4263 0.2374 -0.1513 7256TIP3 H178342 1.170 7.818 9.514 -0.3835 0.1719 0.1824 7256TIP3 H278343 1.056 7.881 9.591 -0.4927 -0.4375 0.5251 7257TIP3 OH278344 7.067 6.477 10.334 0.2406 0.3681 -0.7251 7257TIP3 H178345 6.972 6.482 10.337 0.0651 -1.9579 2.4186 7257TIP3 H278346 7.085 6.393 10.291 0.7661 -0.0479 0.2743 7258TIP3 OH278347 9.654 11.205 12.212 0.0458 -0.3156 -0.0271 7258TIP3 H178348 9.729 11.159 12.177 0.8022 -0.1190 1.2745 7258TIP3 H278349 9.614 11.143 12.273 0.9032 0.5847 1.5180 7259TIP3 OH278350 7.813 6.897 12.009 -0.1178 -0.3678 0.5887 7259TIP3 H178351 7.849 6.940 12.086 -1.1397 -1.5503 1.7684 7259TIP3 H278352 7.742 6.955 11.980 -1.4974 -1.1801 2.1736 7260TIP3 OH278353 3.047 10.130 4.485 -0.4191 0.4297 0.1548 7260TIP3 H178354 3.042 10.057 4.547 -0.2827 0.1861 -0.1196 7260TIP3 H278355 3.012 10.205 4.533 0.8424 0.5273 0.9567 7261TIP3 OH278356 3.513 3.398 1.320 -0.0784 -0.1985 0.6246 7261TIP3 H178357 3.454 3.472 1.333 -0.5210 -0.4180 -0.0519 7261TIP3 H278358 3.532 3.367 1.409 -1.3503 -0.3883 0.8612 7262TIP3 OH278359 6.408 0.645 5.358 0.2757 -0.6006 -0.0627 7262TIP3 H178360 6.473 0.607 5.418 0.0265 -0.4657 0.2952 7262TIP3 H278361 6.451 0.643 5.272 1.4055 0.9961 0.4285 7263TIP3 OH278362 2.522 4.237 9.335 -0.0730 -0.1991 -0.1420 7263TIP3 H178363 2.498 4.237 9.242 1.2848 -2.1758 -0.5671 7263TIP3 H278364 2.615 4.215 9.336 0.5556 2.1264 1.6342 7264TIP3 OH278365 5.864 7.564 0.953 -0.7911 -0.0376 -0.3111 7264TIP3 H178366 5.947 7.521 0.938 -0.0573 0.0432 2.7260 7264TIP3 H278367 5.884 7.657 0.953 -0.6132 -0.0360 1.2825 7265TIP3 OH278368 2.075 10.375 10.450 -0.1312 0.1374 0.3291 7265TIP3 H178369 2.136 10.301 10.452 -0.8704 -0.4894 -0.3124 7265TIP3 H278370 2.007 10.350 10.388 0.5933 2.1470 -1.3784 7266TIP3 OH278371 4.882 0.377 3.830 0.0999 0.0653 0.2891 7266TIP3 H178372 4.896 0.470 3.847 0.3154 0.1855 -0.5031 7266TIP3 H278373 4.838 0.345 3.909 -2.5787 1.4263 -0.5300 7267TIP3 OH278374 7.113 8.578 5.330 0.1251 -0.3886 0.7589 7267TIP3 H178375 7.083 8.614 5.414 -0.0059 1.5747 -0.0937 7267TIP3 H278376 7.033 8.547 5.287 -0.2092 1.0749 0.2512 7268TIP3 OH278377 10.102 6.070 4.157 -0.2206 -0.4888 0.0194 7268TIP3 H178378 10.188 6.062 4.116 -0.1973 -0.8656 0.1392 7268TIP3 H278379 10.090 5.987 4.204 -0.5854 -0.3788 0.1221 7269TIP3 OH278380 -0.011 6.420 12.095 1.0254 -0.4179 -0.3621 7269TIP3 H178381 0.018 6.462 12.015 -0.7702 0.6032 -0.5310 7269TIP3 H278382 0.045 6.342 12.104 3.1360 0.9417 -1.0682 7270TIP3 OH278383 5.872 4.560 3.774 0.4712 -0.0656 0.2134 7270TIP3 H178384 5.853 4.553 3.680 0.1614 1.7085 0.1093 7270TIP3 H278385 5.816 4.495 3.815 1.6706 -1.8989 -0.9287 7271TIP3 OH278386 6.569 8.371 2.248 -0.1282 -0.3029 -0.0330 7271TIP3 H178387 6.587 8.437 2.315 2.1811 -2.0746 1.2533 7271TIP3 H278388 6.652 8.361 2.202 -1.3870 0.1212 -2.5949 7272TIP3 OH278389 0.701 3.428 4.181 -0.1606 0.2411 0.3722 7272TIP3 H178390 0.663 3.476 4.254 -0.3438 -1.2796 1.3331 7272TIP3 H278391 0.645 3.350 4.172 0.6498 -0.2674 -0.5167 7273TIP3 OH278392 9.452 0.465 9.752 -0.7944 0.3366 -0.4788 7273TIP3 H178393 9.520 0.527 9.778 -1.6765 2.1836 -2.2547 7273TIP3 H278394 9.499 0.390 9.717 0.3058 0.1168 1.3324 7274TIP3 OH278395 3.323 0.939 9.910 -0.6722 0.6861 -0.2957 7274TIP3 H178396 3.417 0.956 9.919 -0.2272 0.0186 -2.7244 7274TIP3 H278397 3.290 1.013 9.859 -1.0625 0.0631 -0.9844 7275TIP3 OH278398 8.984 5.969 1.730 -0.7341 -0.1183 -0.3933 7275TIP3 H178399 8.981 6.064 1.729 -0.0549 -0.0899 -1.2784 7275TIP3 H278400 9.008 5.945 1.641 1.0015 -1.0348 0.2819 7276TIP3 OH278401 5.182 2.438 11.012 0.1132 0.3079 0.1425 7276TIP3 H178402 5.185 2.390 10.930 -1.1866 1.8228 -0.8386 7276TIP3 H278403 5.136 2.380 11.073 0.5764 -0.5857 -0.3470 7277TIP3 OH278404 3.129 0.426 12.768 0.3773 -0.3606 0.2953 7277TIP3 H178405 3.216 0.390 12.785 1.2350 1.7280 0.5505 7277TIP3 H278406 3.082 0.354 12.726 3.2670 -0.6170 -3.0508 7278TIP3 OH278407 9.492 11.751 3.953 -0.2615 0.5080 -0.0253 7278TIP3 H178408 9.498 11.722 3.862 -2.1479 -1.2223 0.3298 7278TIP3 H278409 9.573 11.721 3.993 1.4648 2.9077 -1.4600 7279TIP3 OH278410 3.516 1.572 10.665 -0.0199 -0.4353 0.1834 7279TIP3 H178411 3.452 1.638 10.636 -0.1884 -0.4314 0.5661 7279TIP3 H278412 3.587 1.579 10.601 -0.5833 -0.7257 -0.4923 7280TIP3 OH278413 6.956 1.821 11.220 0.0103 -0.1464 -0.0167 7280TIP3 H178414 6.953 1.890 11.154 -1.7591 -0.7157 -0.5776 7280TIP3 H278415 6.866 1.813 11.252 0.4187 -1.3261 0.9512 7281TIP3 OH278416 3.258 2.372 1.679 -0.5633 0.4902 -0.1692 7281TIP3 H178417 3.195 2.430 1.635 0.6528 0.2331 -2.3588 7281TIP3 H278418 3.203 2.313 1.731 -1.9598 1.9062 0.0652 7282TIP3 OH278419 0.639 7.398 2.389 0.5591 -0.1346 0.4078 7282TIP3 H178420 0.631 7.358 2.475 -2.3009 -0.0884 0.2573 7282TIP3 H278421 0.576 7.470 2.389 1.1344 0.4400 -1.4284 7283TIP3 OH278422 8.973 8.276 4.319 0.2232 -0.0248 0.1446 7283TIP3 H178423 9.003 8.198 4.365 0.0946 -0.3024 -0.2310 7283TIP3 H278424 8.877 8.272 4.325 0.2373 1.3358 2.1231 7284TIP3 OH278425 6.794 9.421 2.239 0.1075 -0.2374 -0.2627 7284TIP3 H178426 6.739 9.384 2.307 1.7543 0.9108 1.8346 7284TIP3 H278427 6.779 9.366 2.162 0.3904 -3.5368 1.8444 7285TIP3 OH278428 8.579 2.421 2.376 -0.5964 0.3090 0.0691 7285TIP3 H178429 8.568 2.468 2.459 0.0685 -0.0754 0.3814 7285TIP3 H278430 8.662 2.375 2.385 -0.0983 0.9082 -1.1218 7286TIP3 OH278431 1.044 2.306 2.136 0.3361 0.4075 -0.4241 7286TIP3 H178432 0.995 2.337 2.212 0.0111 1.1884 -0.9385 7286TIP3 H278433 1.107 2.375 2.119 -0.2448 0.6959 -1.4564 7287TIP3 OH278434 11.168 7.352 1.870 0.5134 -0.6661 0.0619 7287TIP3 H178435 11.099 7.341 1.804 -1.9024 -0.5111 2.4012 7287TIP3 H278436 11.181 7.447 1.875 0.6195 -0.6714 -0.0973 7288TIP3 OH278437 4.206 11.503 1.461 -0.0368 0.0984 0.6278 7288TIP3 H178438 4.180 11.417 1.495 -1.0470 -0.4225 -1.3018 7288TIP3 H278439 4.187 11.563 1.533 -2.9929 -0.7961 0.7256 7289TIP3 OH278440 10.301 10.098 1.867 0.5105 -0.3603 0.4768 7289TIP3 H178441 10.340 10.105 1.780 -0.9083 1.0651 -0.1042 7289TIP3 H278442 10.365 10.137 1.926 1.2478 -0.8242 -0.0027 7290TIP3 OH278443 6.576 1.859 0.991 -0.3223 -0.2836 -0.0353 7290TIP3 H178444 6.572 1.814 0.906 -2.7313 0.3324 -0.3273 7290TIP3 H278445 6.666 1.890 0.998 0.0736 -0.8193 -2.1164 7291TIP3 OH278446 8.695 1.720 2.208 -0.8297 0.2682 0.2768 7291TIP3 H178447 8.756 1.726 2.281 -0.6541 -0.4415 0.1943 7291TIP3 H278448 8.724 1.644 2.158 -1.4114 0.2867 -0.1038 7292TIP3 OH278449 4.223 4.578 0.735 -0.7038 -0.2033 0.5742 7292TIP3 H178450 4.248 4.545 0.648 1.2369 -1.1566 1.4400 7292TIP3 H278451 4.134 4.547 0.748 -0.6713 -0.8661 -0.6861 7293TIP3 OH278452 1.693 5.463 12.114 0.3156 0.1196 0.2856 7293TIP3 H178453 1.718 5.371 12.111 -1.9342 -0.5210 -1.8164 7293TIP3 H278454 1.771 5.511 12.086 1.1953 -1.2068 0.3880 7294TIP3 OH278455 8.543 4.223 2.129 0.2629 0.4903 0.1900 7294TIP3 H178456 8.511 4.222 2.219 2.7556 -0.7309 1.1522 7294TIP3 H278457 8.539 4.315 2.102 -0.9475 0.8000 1.3536 7295TIP3 OH278458 10.747 6.277 11.875 0.2367 -0.6377 0.3892 7295TIP3 H178459 10.798 6.296 11.796 0.8165 -0.6591 0.7548 7295TIP3 H278460 10.685 6.350 11.880 -0.9376 -1.4865 -0.9942 7296TIP3 OH278461 8.192 6.331 9.308 -0.0526 -0.0187 0.0702 7296TIP3 H178462 8.202 6.424 9.328 0.3828 -0.2897 1.1466 7296TIP3 H278463 8.101 6.323 9.276 0.1794 0.9043 -0.8925 7297TIP3 OH278464 2.935 10.204 10.552 0.2722 0.0133 0.0695 7297TIP3 H178465 2.976 10.290 10.560 -0.2779 0.3141 -0.3258 7297TIP3 H278466 2.978 10.164 10.477 -0.3977 0.4640 -0.5578 7298TIP3 OH278467 1.374 8.069 0.777 -0.9697 -0.3056 -0.5409 7298TIP3 H178468 1.395 7.995 0.719 0.6195 0.4605 -1.0190 7298TIP3 H278469 1.455 8.084 0.826 -1.0573 1.4859 -0.8922 7299TIP3 OH278470 10.945 11.772 2.134 0.1055 -0.6585 0.1285 7299TIP3 H178471 11.006 11.704 2.164 0.1782 -0.4435 0.4805 7299TIP3 H278472 10.862 11.751 2.178 0.3976 0.0598 1.0534 7300TIP3 OH278473 4.976 0.160 12.511 -0.6171 -0.6202 0.1165 7300TIP3 H178474 4.882 0.163 12.526 -0.5498 -0.3003 0.4791 7300TIP3 H278475 4.985 0.145 12.417 -1.0257 1.0102 -0.1990 7301TIP3 OH278476 1.824 7.879 9.533 0.4225 0.2901 -1.1312 7301TIP3 H178477 1.832 7.907 9.625 -0.1345 -0.3749 -0.8740 7301TIP3 H278478 1.738 7.912 9.505 -0.4217 -1.4487 -0.7040 7302TIP3 OH278479 2.383 1.123 1.963 -0.0189 -0.1172 0.2221 7302TIP3 H178480 2.314 1.179 1.995 1.0751 0.9936 0.7083 7302TIP3 H278481 2.351 1.091 1.878 -1.5144 -0.4200 0.8745 7303TIP3 OH278482 6.824 8.936 4.245 -0.4798 -0.0076 -0.0019 7303TIP3 H178483 6.819 8.863 4.183 0.4034 0.2530 -0.3972 7303TIP3 H278484 6.735 8.947 4.276 -0.6270 -1.2726 0.0822 7304TIP3 OH278485 3.058 3.903 1.732 -0.2805 -0.6989 0.4114 7304TIP3 H178486 3.111 3.824 1.736 0.0204 -0.5666 -0.6169 7304TIP3 H278487 3.008 3.894 1.650 1.1435 1.0116 -0.7337 7305TIP3 OH278488 10.830 6.759 12.068 -0.0936 -0.2938 -0.3221 7305TIP3 H178489 10.885 6.780 11.992 -0.2594 1.7384 0.0593 7305TIP3 H278490 10.883 6.698 12.120 1.1312 0.3525 -0.7671 7306TIP3 OH278491 3.358 0.297 3.909 0.2509 -0.1542 0.1769 7306TIP3 H178492 3.327 0.245 3.835 -1.2105 -1.0809 1.3786 7306TIP3 H278493 3.428 0.243 3.947 -2.3919 -2.2841 2.4569 7307TIP3 OH278494 2.802 0.801 10.578 -0.3107 0.3517 -0.3397 7307TIP3 H178495 2.779 0.709 10.587 0.0594 0.4852 4.1770 7307TIP3 H278496 2.878 0.802 10.520 0.3389 -2.3166 0.3670 7308TIP3 OH278497 9.143 5.160 1.378 0.2822 0.1602 0.6865 7308TIP3 H178498 9.184 5.185 1.296 0.5820 0.1121 0.8213 7308TIP3 H278499 9.062 5.116 1.351 -0.3765 1.4654 0.4568 7309TIP3 OH278500 8.382 3.715 0.558 -0.1023 -0.3240 0.3827 7309TIP3 H178501 8.367 3.620 0.558 -0.4871 -0.3300 -2.3008 7309TIP3 H278502 8.331 3.746 0.633 -1.9348 -2.0040 -0.0628 7310TIP3 OH278503 8.196 2.755 11.216 0.2760 -0.0051 0.0897 7310TIP3 H178504 8.252 2.747 11.139 1.3628 0.0142 0.8705 7310TIP3 H278505 8.245 2.714 11.287 -0.6962 -0.0003 0.7970 7311TIP3 OH278506 7.296 5.502 1.063 0.3317 -0.7074 -0.3983 7311TIP3 H178507 7.230 5.568 1.043 -0.5705 -1.9528 -1.7005 7311TIP3 H278508 7.374 5.532 1.017 0.9616 1.1054 1.6559 7312TIP3 OH278509 7.998 0.418 12.365 0.2180 -0.3034 0.5116 7312TIP3 H178510 8.026 0.326 12.363 -1.4775 -0.8598 0.5337 7312TIP3 H278511 7.919 0.420 12.310 -0.6649 0.8060 1.7508 7313TIP3 OH278512 0.161 3.708 2.681 -0.5280 0.0802 -0.4818 7313TIP3 H178513 0.068 3.686 2.690 -0.9385 1.2591 -1.5343 7313TIP3 H278514 0.185 3.675 2.594 0.0523 -0.2288 -0.2099 7314TIP3 OH278515 1.807 9.074 2.723 0.4263 0.1857 -0.7569 7314TIP3 H178516 1.830 8.994 2.676 -0.0535 0.1612 -0.9624 7314TIP3 H278517 1.715 9.089 2.701 0.3125 0.4077 -0.1614 7315TIP3 OH278518 3.671 3.269 12.195 -0.1594 -0.8126 -0.1268 7315TIP3 H178519 3.595 3.291 12.249 0.0977 4.0775 -1.2750 7315TIP3 H278520 3.744 3.266 12.257 -0.6388 -1.0602 0.4385 7316TIP3 OH278521 11.703 7.269 3.585 0.4175 0.8395 0.3141 7316TIP3 H178522 11.741 7.285 3.498 -0.9243 -0.3832 -0.5435 7316TIP3 H278523 11.686 7.175 3.587 0.2804 0.8699 1.8723 7317TIP3 OH278524 3.767 1.731 12.429 0.0249 -0.0649 -0.2381 7317TIP3 H178525 3.725 1.739 12.515 0.1180 -1.0965 -0.0834 7317TIP3 H278526 3.860 1.723 12.448 0.0413 -0.3375 -0.4204 7318TIP3 OH278527 10.468 11.715 1.975 0.9628 0.2499 0.5341 7318TIP3 H178528 10.476 11.626 2.009 1.7811 -1.0745 -2.7183 7318TIP3 H278529 10.527 11.717 1.899 1.3071 3.7441 0.7155 7319TIP3 OH278530 4.136 2.866 4.986 -0.3086 -0.5205 0.5716 7319TIP3 H178531 4.056 2.815 4.998 -1.3558 0.9850 0.3715 7319TIP3 H278532 4.137 2.887 4.892 -0.1172 0.1226 0.7091 7320TIP3 OH278533 0.182 2.345 9.639 -0.1742 0.1504 -0.7815 7320TIP3 H178534 0.185 2.293 9.720 -1.8088 0.7664 -0.2731 7320TIP3 H278535 0.263 2.323 9.593 0.4035 -0.8448 0.6363 7321TIP3 OH278536 0.588 10.063 9.859 0.2383 0.1295 0.1993 7321TIP3 H178537 0.504 10.068 9.813 0.8717 -2.4162 -1.4227 7321TIP3 H278538 0.583 9.981 9.908 1.0746 0.9272 1.6729 7322TIP3 OH278539 0.582 5.775 9.624 0.7477 0.1956 0.0189 7322TIP3 H178540 0.575 5.693 9.575 -1.3120 0.4278 -0.1334 7322TIP3 H278541 0.634 5.751 9.701 -0.2647 -1.4035 0.2598 7323TIP3 OH278542 4.844 6.605 8.928 0.2905 -0.9215 0.3141 7323TIP3 H178543 4.926 6.634 8.888 -0.1828 0.1964 0.1096 7323TIP3 H278544 4.785 6.679 8.917 -0.3930 -1.2671 1.5174 7324TIP3 OH278545 0.481 10.925 11.751 -0.3717 -0.0640 0.1982 7324TIP3 H178546 0.527 10.877 11.682 -0.5586 -1.9567 1.3277 7324TIP3 H278547 0.543 10.993 11.778 0.8439 -1.1052 0.1188 7325TIP3 OH278548 3.946 8.978 0.032 0.0760 0.1751 0.3406 7325TIP3 H178549 3.932 9.059 -0.018 2.4591 -0.3230 -1.2879 7325TIP3 H278550 3.859 8.939 0.038 -0.8270 1.9201 -0.4889 7326TIP3 OH278551 0.571 1.063 10.426 -1.2383 -0.3834 0.0182 7326TIP3 H178552 0.538 1.058 10.516 -2.7544 0.5199 -0.4498 7326TIP3 H278553 0.516 1.130 10.384 0.2343 0.0951 -1.2500 7327TIP3 OH278554 11.096 9.105 9.570 -0.3940 -0.2935 0.4478 7327TIP3 H178555 11.136 9.030 9.615 -0.0765 -0.5130 -0.1751 7327TIP3 H278556 11.022 9.067 9.523 0.0472 -0.3159 -0.2501 7328TIP3 OH278557 7.509 4.718 13.029 0.1713 -0.1664 -0.1410 7328TIP3 H178558 7.456 4.686 12.956 -0.9820 0.2861 0.4856 7328TIP3 H278559 7.529 4.809 13.005 -1.1888 0.3546 0.6237 7329TIP3 OH278560 10.474 2.385 9.452 -0.5818 -0.4277 0.4554 7329TIP3 H178561 10.392 2.410 9.409 0.2189 0.9530 -0.3418 7329TIP3 H278562 10.487 2.294 9.425 -1.4113 -0.3897 -0.1351 7330TIP3 OH278563 6.964 1.194 3.737 0.0441 0.1726 0.4752 7330TIP3 H178564 6.928 1.282 3.750 -1.1297 -0.2232 0.0472 7330TIP3 H278565 7.055 1.201 3.766 -0.4074 1.1764 1.7427 7331TIP3 OH278566 3.611 4.092 0.777 0.1375 0.0074 -0.4872 7331TIP3 H178567 3.577 4.165 0.829 -2.0718 -0.3499 -1.3197 7331TIP3 H278568 3.620 4.020 0.840 -0.2254 0.2551 -0.1449 7332TIP3 OH278569 1.199 5.400 1.185 0.1639 -0.0251 0.5353 7332TIP3 H178570 1.290 5.418 1.161 -0.1457 -2.2789 -3.1368 7332TIP3 H278571 1.150 5.475 1.152 0.3520 -0.5793 -1.0754 7333TIP3 OH278572 6.621 3.802 12.299 0.5287 0.4242 -0.8595 7333TIP3 H178573 6.659 3.726 12.345 1.5477 1.1040 -0.5393 7333TIP3 H278574 6.604 3.865 12.369 0.8079 0.9417 -1.2554 7334TIP3 OH278575 5.930 5.106 9.446 0.0082 -0.0710 0.0308 7334TIP3 H178576 5.963 5.135 9.531 -0.8930 -1.8769 1.0323 7334TIP3 H278577 5.843 5.070 9.464 0.9270 -3.1725 -1.1113 7335TIP3 OH278578 0.927 8.343 2.416 -0.2432 -0.3478 -0.4449 7335TIP3 H178579 0.869 8.375 2.347 -0.9155 -0.1516 0.1920 7335TIP3 H278580 0.938 8.250 2.399 0.0583 -0.1876 -1.1379 7336TIP3 OH278581 6.126 8.626 0.452 0.1730 -0.4866 0.4912 7336TIP3 H178582 6.047 8.590 0.413 1.2796 -1.8262 -0.5973 7336TIP3 H278583 6.197 8.602 0.392 1.5989 -0.4836 2.0827 7337TIP3 OH278584 9.121 2.953 10.530 0.1468 -0.3346 -0.4511 7337TIP3 H178585 9.179 3.014 10.576 1.9758 -1.7712 -0.7396 7337TIP3 H278586 9.037 2.960 10.576 1.4905 -0.6978 2.2183 7338TIP3 OH278587 7.164 1.570 1.005 0.0748 -0.0240 -0.1528 7338TIP3 H178588 7.214 1.509 0.951 -0.9169 0.2207 -1.4056 7338TIP3 H278589 7.096 1.517 1.046 1.4723 -0.4206 1.8190 7339TIP3 OH278590 9.928 10.448 0.576 -0.0116 0.0037 0.0017 7339TIP3 H178591 9.972 10.408 0.501 -0.6582 0.6313 -0.7291 7339TIP3 H278592 9.988 10.433 0.649 1.3794 0.7505 -0.9279 7340TIP3 OH278593 0.690 6.039 3.410 -0.0251 0.1077 0.1737 7340TIP3 H178594 0.748 5.963 3.411 0.1090 0.2150 0.4965 7340TIP3 H278595 0.728 6.100 3.472 0.8537 1.1806 -1.3521 7341TIP3 OH278596 2.634 11.437 2.153 0.2638 -0.0542 -0.3045 7341TIP3 H178597 2.646 11.345 2.175 -1.6104 -0.1513 0.4858 7341TIP3 H278598 2.723 11.471 2.142 1.0040 -1.8092 -0.0737 7342TIP3 OH278599 3.399 6.609 5.192 -0.2510 -0.2787 -0.6881 7342TIP3 H178600 3.424 6.701 5.204 -3.7304 0.7905 -0.4571 7342TIP3 H278601 3.456 6.577 5.122 1.0309 2.0389 -0.8099 7343TIP3 OH278602 2.410 7.436 9.683 -0.0037 0.1702 -0.5540 7343TIP3 H178603 2.328 7.408 9.723 -0.5999 0.3256 -1.6148 7343TIP3 H278604 2.434 7.516 9.730 0.7905 -1.1070 1.3215 7344TIP3 OH278605 0.616 8.718 3.505 0.0754 0.4177 0.0074 7344TIP3 H178606 0.527 8.684 3.510 -0.8662 2.6405 -0.6837 7344TIP3 H278607 0.655 8.671 3.431 -0.7905 -0.0025 -0.1951 7345TIP3 OH278608 0.133 7.428 1.974 0.3494 -0.0706 1.1943 7345TIP3 H178609 0.041 7.410 1.990 -0.5458 -0.2499 -2.9428 7345TIP3 H278610 0.135 7.520 1.947 1.0289 -0.5003 -0.3378 7346TIP3 OH278611 4.524 2.351 9.850 -0.1735 -0.3762 0.0152 7346TIP3 H178612 4.544 2.429 9.799 -1.2999 -0.0769 0.0020 7346TIP3 H278613 4.501 2.384 9.937 0.8837 -0.8163 0.4698 7347TIP3 OH278614 7.411 10.428 9.163 0.1908 0.0059 -0.0600 7347TIP3 H178615 7.422 10.334 9.149 1.0240 -0.0116 0.6351 7347TIP3 H278616 7.399 10.464 9.075 -2.0127 -0.9551 -0.2109 7348TIP3 OH278617 8.396 0.052 9.822 0.1102 -0.4540 -0.1398 7348TIP3 H178618 8.317 0.097 9.852 -0.9275 -2.4919 0.3600 7348TIP3 H278619 8.414 0.089 9.735 -0.8048 0.7247 0.1529 7349TIP3 OH278620 1.241 10.207 11.912 -0.5306 0.1092 -0.1072 7349TIP3 H178621 1.314 10.267 11.900 -0.3800 0.0739 0.5752 7349TIP3 H278622 1.241 10.152 11.834 0.1531 0.1295 -0.1235 7350TIP3 OH278623 11.329 4.964 13.018 -0.1917 -0.4894 -0.4087 7350TIP3 H178624 11.364 4.877 13.001 -0.6429 -0.6039 -0.7415 7350TIP3 H278625 11.234 4.953 13.018 -0.3152 0.2734 -1.9850 7351TIP3 OH278626 0.887 3.664 3.423 -0.2778 -0.2350 -0.5945 7351TIP3 H178627 0.832 3.595 3.459 0.2330 -0.0565 0.5758 7351TIP3 H278628 0.976 3.638 3.445 0.2067 -0.7984 -2.9248 7352TIP3 OH278629 7.397 10.948 0.454 -0.0142 0.3855 -0.1305 7352TIP3 H178630 7.393 10.941 0.549 1.2368 0.4808 -0.0479 7352TIP3 H278631 7.461 11.017 0.438 -1.5784 1.6937 -1.0388 7353TIP3 OH278632 1.929 2.066 10.860 0.2647 -0.1239 0.6421 7353TIP3 H178633 1.845 2.065 10.906 0.0960 0.3981 0.3637 7353TIP3 H278634 1.956 1.974 10.857 -1.5857 -0.7234 -1.5646 7354TIP3 OH278635 9.526 7.553 12.016 -0.1276 0.5927 0.1517 7354TIP3 H178636 9.442 7.566 12.060 -0.0654 0.6128 0.2647 7354TIP3 H278637 9.575 7.496 12.074 0.1457 1.0317 0.3535 7355TIP3 OH278638 10.585 11.043 2.937 -0.0771 -0.0170 0.0094 7355TIP3 H178639 10.548 10.957 2.916 -2.2408 1.4774 -3.1240 7355TIP3 H278640 10.618 11.077 2.854 -1.9563 3.2795 0.3978 7356TIP3 OH278641 4.169 0.571 11.450 0.0419 -0.8035 0.3727 7356TIP3 H178642 4.133 0.504 11.392 1.7140 -0.5980 -0.9793 7356TIP3 H278643 4.225 0.523 11.511 1.4150 -0.6389 -0.7369 7357TIP3 OH278644 11.208 4.894 9.127 -0.2257 0.3243 -0.3686 7357TIP3 H178645 11.229 4.930 9.041 -0.7768 1.1923 -0.1454 7357TIP3 H278646 11.258 4.947 9.189 -0.7629 0.4906 -0.0657 7358TIP3 OH278647 -0.013 9.965 4.169 -0.2131 0.0843 0.0880 7358TIP3 H178648 0.053 10.018 4.214 -0.7284 1.0028 -0.2184 7358TIP3 H278649 -0.005 9.878 4.209 0.4192 0.4725 0.8296 7359TIP3 OH278650 0.049 0.568 4.589 0.0502 0.1817 0.4601 7359TIP3 H178651 0.142 0.543 4.598 0.7021 0.5761 -3.5252 7359TIP3 H278652 0.001 0.486 4.601 1.0736 -0.4061 0.6803 7360TIP3 OH278653 8.448 2.956 0.108 -0.1396 -0.0116 -0.0468 7360TIP3 H178654 8.520 2.892 0.113 0.8096 1.0178 -0.1705 7360TIP3 H278655 8.384 2.915 0.050 0.3075 -0.9769 0.1096 7361TIP3 OH278656 8.367 2.557 11.405 -0.3412 -0.3471 -0.0372 7361TIP3 H178657 8.356 2.535 11.497 -1.0763 1.8607 0.4581 7361TIP3 H278658 8.341 2.478 11.358 -0.0996 -1.4620 1.6204 7362TIP3 OH278659 0.343 4.289 3.507 -0.3567 0.0212 0.5081 7362TIP3 H178660 0.313 4.233 3.578 0.8476 -0.7623 0.4207 7362TIP3 H278661 0.343 4.377 3.545 0.3482 -0.3932 1.5108 7363TIP3 OH278662 4.906 2.511 8.201 -0.1760 -0.0328 -0.2377 7363TIP3 H178663 4.871 2.477 8.283 -0.9823 -0.0276 -0.5669 7363TIP3 H278664 4.880 2.604 8.201 2.0060 0.6277 0.6606 7364TIP3 OH278665 1.704 11.220 11.086 0.7042 0.2606 -0.1115 7364TIP3 H178666 1.627 11.276 11.079 0.9782 0.6686 0.0882 7364TIP3 H278667 1.669 11.131 11.081 -0.1070 0.3429 2.6650 7365TIP3 OH278668 3.248 2.199 11.871 0.4504 0.1638 0.5670 7365TIP3 H178669 3.282 2.113 11.847 1.1503 0.8223 -0.9622 7365TIP3 H278670 3.214 2.188 11.959 -0.1535 -1.8639 0.1386 7366TIP3 OH278671 8.687 5.705 12.681 0.0588 0.2377 -0.5050 7366TIP3 H178672 8.613 5.676 12.628 1.7130 0.3882 -3.0069 7366TIP3 H278673 8.695 5.638 12.749 -0.6178 -1.3219 -1.8953 7367TIP3 OH278674 5.547 6.756 10.664 0.1560 0.3003 0.0510 7367TIP3 H178675 5.604 6.747 10.588 0.6002 1.3844 0.2384 7367TIP3 H278676 5.553 6.849 10.688 -0.2421 0.0525 1.1966 7368TIP3 OH278677 10.767 8.293 1.296 -0.3662 -0.5598 0.8190 7368TIP3 H178678 10.719 8.213 1.275 -2.2915 0.2890 1.6812 7368TIP3 H278679 10.825 8.269 1.367 0.6873 -1.6656 -0.3660 7369TIP3 OH278680 0.078 10.466 9.825 0.1877 -0.0007 -0.3913 7369TIP3 H178681 0.057 10.382 9.865 -0.4072 -1.2440 -3.0563 7369TIP3 H278682 0.001 10.486 9.771 0.8046 1.6737 -0.7140 7370TIP3 OH278683 6.716 0.173 8.964 0.1150 0.3891 -0.0548 7370TIP3 H178684 6.693 0.148 9.053 0.1423 1.3425 0.2240 7370TIP3 H278685 6.802 0.214 8.971 0.5920 -0.4680 -0.6778 7371TIP3 OH278686 6.270 5.443 0.796 0.1981 -0.2901 -0.6760 7371TIP3 H178687 6.194 5.482 0.753 -0.0573 -0.6702 -0.5725 7371TIP3 H278688 6.331 5.425 0.724 -0.4316 -1.3881 -0.9600 7372TIP3 OH278689 4.244 7.613 12.334 0.0854 -0.3858 0.0354 7372TIP3 H178690 4.273 7.570 12.415 -0.0095 0.3194 0.4602 7372TIP3 H278691 4.222 7.702 12.362 2.0770 0.5333 -1.1611 7373TIP3 OH278692 8.069 10.280 2.883 0.4434 0.1529 -0.3946 7373TIP3 H178693 8.096 10.308 2.970 0.5516 -1.1001 -0.0058 7373TIP3 H278694 8.006 10.209 2.899 1.7662 -1.2884 -1.3254 7374TIP3 OH278695 8.694 1.326 9.209 0.5812 0.3473 -0.0933 7374TIP3 H178696 8.624 1.261 9.211 -0.3898 1.2840 -1.6127 7374TIP3 H278697 8.752 1.297 9.140 0.0313 1.1655 -0.9243 7375TIP3 OH278698 8.320 10.303 13.208 -0.0757 0.9231 0.6887 7375TIP3 H178699 8.384 10.357 13.161 0.5147 -1.5563 -1.5588 7375TIP3 H278700 8.278 10.251 13.140 -0.5465 -1.5146 2.6948 7376TIP3 OH278701 3.673 4.948 11.779 0.8913 -0.5371 0.2092 7376TIP3 H178702 3.612 4.876 11.764 1.2537 -0.6141 -0.9730 7376TIP3 H278703 3.668 5.000 11.699 -0.5611 1.6812 1.6017 7377TIP3 OH278704 6.042 5.130 12.887 -0.1241 -0.7077 0.2098 7377TIP3 H178705 5.960 5.090 12.857 -1.2342 -0.0817 2.2253 7377TIP3 H278706 6.045 5.111 12.981 1.7242 -0.1363 0.2987 7378TIP3 OH278707 10.742 4.741 1.750 -0.0010 -0.1899 0.8770 7378TIP3 H178708 10.748 4.775 1.840 0.0106 -1.1022 1.2307 7378TIP3 H278709 10.650 4.753 1.727 -0.7257 -2.6601 2.1431 7379TIP3 OH278710 8.794 9.868 11.357 0.4054 0.3053 -0.0763 7379TIP3 H178711 8.818 9.958 11.378 -1.2551 0.6418 0.5587 7379TIP3 H278712 8.814 9.859 11.264 -0.1803 1.5988 -0.3474 7380TIP3 OH278713 10.357 11.569 4.126 0.1685 -0.1927 0.1406 7380TIP3 H178714 10.263 11.558 4.112 0.0397 1.9083 -0.9625 7380TIP3 H278715 10.365 11.595 4.218 -0.3678 0.1099 0.1023 7381TIP3 OH278716 6.481 2.896 12.104 0.1293 0.0561 -0.3649 7381TIP3 H178717 6.482 2.886 12.009 1.0888 -1.4758 -0.2225 7381TIP3 H278718 6.484 2.991 12.118 0.8008 0.2841 -1.8514 7382TIP3 OH278719 3.627 5.243 4.216 -0.1539 -0.8317 0.1480 7382TIP3 H178720 3.664 5.293 4.289 -0.0735 0.9881 -1.0813 7382TIP3 H278721 3.537 5.224 4.243 -0.7072 1.3705 0.0477 7383TIP3 OH278722 3.696 2.611 2.107 -0.3899 -1.0595 0.1463 7383TIP3 H178723 3.771 2.666 2.084 -2.5208 1.7535 -0.7215 7383TIP3 H278724 3.661 2.652 2.187 -0.5978 -2.7923 0.9846 7384TIP3 OH278725 0.182 8.673 9.994 -0.4263 0.2991 0.6428 7384TIP3 H178726 0.206 8.662 9.901 0.1719 1.0804 0.6940 7384TIP3 H278727 0.115 8.741 9.993 0.1427 0.8779 0.8385 7385TIP3 OH278728 0.553 4.911 2.468 0.2174 -0.0280 -0.3194 7385TIP3 H178729 0.462 4.882 2.478 0.5012 -0.3213 1.9051 7385TIP3 H278730 0.597 4.880 2.547 2.2709 0.1448 -1.3181 7386TIP3 OH278731 6.206 9.761 2.043 0.4372 -0.2879 -0.1943 7386TIP3 H178732 6.147 9.685 2.042 1.0146 -0.7569 0.5285 7386TIP3 H278733 6.268 9.744 1.971 -1.9670 1.6137 -2.9635 7387TIP3 OH278734 8.996 4.783 10.355 0.2586 0.7728 0.1067 7387TIP3 H178735 8.907 4.784 10.390 0.1053 -1.8059 -0.0525 7387TIP3 H278736 9.000 4.860 10.298 -1.4813 1.5417 0.9341 7388TIP3 OH278737 6.649 0.662 4.119 0.0034 -0.5720 0.1839 7388TIP3 H178738 6.560 0.687 4.094 -0.6855 -0.7188 2.3112 7388TIP3 H278739 6.640 0.577 4.162 1.3093 -1.0183 -0.3625 7389TIP3 OH278740 2.681 2.478 3.681 -0.1086 -0.3810 0.2163 7389TIP3 H178741 2.688 2.573 3.685 -1.4767 -0.2985 2.7770 7389TIP3 H278742 2.736 2.453 3.607 0.0337 2.3984 -0.7298 7390TIP3 OH278743 0.221 5.989 2.857 0.1859 0.2486 0.1136 7390TIP3 H178744 0.141 5.937 2.845 1.9394 -2.9758 1.2391 7390TIP3 H278745 0.262 5.990 2.770 0.7652 -1.5170 0.3262 7391TIP3 OH278746 11.147 7.966 3.736 -0.0411 0.4516 -0.4105 7391TIP3 H178747 11.131 8.052 3.774 0.0701 -0.1960 1.2319 7391TIP3 H278748 11.240 7.951 3.750 -0.2854 -0.4058 0.4593 7392TIP3 OH278749 1.275 1.581 2.775 0.1393 1.3448 -0.4225 7392TIP3 H178750 1.322 1.568 2.857 2.2742 1.4860 -1.5425 7392TIP3 H278751 1.241 1.670 2.780 -0.9733 0.8790 0.8388 7393TIP3 OH278752 8.680 1.305 1.312 0.1245 -0.1279 0.0186 7393TIP3 H178753 8.611 1.252 1.271 -0.7472 -1.7791 3.2667 7393TIP3 H278754 8.756 1.293 1.255 -1.1931 -1.4906 -1.5798 7394TIP3 OH278755 7.254 10.197 3.599 0.5495 -0.0184 0.5380 7394TIP3 H178756 7.325 10.179 3.537 -0.6998 0.7178 -1.1784 7394TIP3 H278757 7.214 10.278 3.567 -0.1216 0.4275 2.3620 7395TIP3 OH278758 0.627 10.466 12.345 0.5424 0.1050 0.6522 7395TIP3 H178759 0.631 10.562 12.353 1.0947 0.0743 0.7319 7395TIP3 H278760 0.586 10.451 12.259 1.7527 0.4150 -0.0016 7396TIP3 OH278761 9.747 5.267 8.621 0.0835 1.2008 0.0294 7396TIP3 H178762 9.793 5.229 8.546 -0.5990 1.7230 -0.6764 7396TIP3 H278763 9.808 5.332 8.657 0.9379 0.0331 0.7497 7397TIP3 OH278764 0.484 0.536 12.257 0.4928 -0.6943 -0.4413 7397TIP3 H178765 0.560 0.567 12.208 1.1773 -1.9822 -0.2451 7397TIP3 H278766 0.521 0.475 12.322 -0.4763 0.3149 1.1072 7398TIP3 OH278767 6.100 9.546 1.329 0.3969 0.4638 -0.0882 7398TIP3 H178768 6.092 9.503 1.414 0.3734 0.3100 -0.1675 7398TIP3 H278769 6.088 9.475 1.266 0.1022 0.6301 -0.2224 7399TIP3 OH278770 8.922 11.119 11.434 0.8234 0.1356 0.7371 7399TIP3 H178771 8.843 11.109 11.380 0.2411 0.4515 1.5115 7399TIP3 H278772 8.991 11.074 11.384 0.0625 -0.5244 0.2564 7400TIP3 OH278773 1.228 1.227 1.702 -0.7263 -0.1859 -0.4165 7400TIP3 H178774 1.142 1.186 1.708 -0.7237 -0.1422 -0.0261 7400TIP3 H278775 1.214 1.318 1.729 -0.1242 -0.8019 2.2477 7401TIP3 OH278776 11.025 5.914 0.863 0.4530 0.8022 -0.1627 7401TIP3 H178777 10.937 5.952 0.869 -0.9011 -2.1428 0.3510 7401TIP3 H278778 11.024 5.866 0.780 0.3055 -1.9507 1.3256 7402TIP3 OH278779 6.264 1.964 11.596 0.4429 -0.1690 -0.2466 7402TIP3 H178780 6.235 2.026 11.662 0.7654 -1.3107 1.0068 7402TIP3 H278781 6.221 1.881 11.619 2.6716 -1.2904 0.2325 7403TIP3 OH278782 9.684 3.040 8.622 -0.4032 -0.2340 -0.2431 7403TIP3 H178783 9.725 3.083 8.546 -0.8848 1.4010 0.3760 7403TIP3 H278784 9.600 3.008 8.589 -0.5681 0.3830 -0.4495 7404TIP3 OH278785 10.693 9.432 10.139 -0.2033 -0.1698 0.3746 7404TIP3 H178786 10.665 9.422 10.230 0.3939 1.4256 0.7636 7404TIP3 H278787 10.688 9.526 10.122 -0.1552 -0.4161 -1.2071 7405TIP3 OH278788 3.206 1.091 1.897 0.0272 1.0133 -0.1710 7405TIP3 H178789 3.172 1.009 1.861 0.4306 0.3173 0.9887 7405TIP3 H278790 3.174 1.093 1.988 2.1376 0.8619 0.6275 7406TIP3 OH278791 8.644 6.091 9.632 0.2674 0.5013 0.1395 7406TIP3 H178792 8.600 6.009 9.609 0.1379 0.9046 -1.1053 7406TIP3 H278793 8.713 6.101 9.566 1.2326 0.6700 1.1441 7407TIP3 OH278794 0.334 10.355 10.893 -0.0445 0.2417 0.5764 7407TIP3 H178795 0.329 10.356 10.798 1.5651 -1.4348 0.4181 7407TIP3 H278796 0.245 10.371 10.923 -0.8151 -0.5266 -1.2265 7408TIP3 OH278797 7.912 0.318 2.838 -0.6622 0.3894 -0.2209 7408TIP3 H178798 7.969 0.241 2.835 1.5541 1.9804 -0.5429 7408TIP3 H278799 7.952 0.381 2.778 -2.9985 1.4726 -0.7751 7409TIP3 OH278800 11.296 10.013 10.164 -0.2058 -0.2455 0.7593 7409TIP3 H178801 11.330 10.003 10.253 0.2371 0.5129 0.6849 7409TIP3 H278802 11.374 10.010 10.108 -0.6714 -4.3421 -0.0118 7410TIP3 OH278803 10.909 10.254 1.604 0.6501 0.0455 0.0475 7410TIP3 H178804 10.980 10.190 1.611 -1.0060 -1.6970 3.2345 7410TIP3 H278805 10.941 10.331 1.651 0.0749 -1.2505 2.7588 7411TIP3 OH278806 0.034 4.403 2.944 -0.1961 -0.0802 0.1039 7411TIP3 H178807 0.081 4.378 2.864 0.3706 -0.5026 0.5613 7411TIP3 H278808 0.010 4.495 2.929 1.5218 0.4307 0.1800 7412TIP3 OH278809 9.958 11.351 12.801 -0.1366 0.5508 0.3690 7412TIP3 H178810 10.042 11.394 12.787 0.2258 -0.4180 -0.5378 7412TIP3 H278811 9.969 11.263 12.766 -1.5795 0.4521 0.0719 7413TIP3 OH278812 7.631 9.863 0.062 -0.5716 -0.2137 0.2794 7413TIP3 H178813 7.548 9.898 0.031 -1.0381 0.4404 2.0961 7413TIP3 H278814 7.613 9.772 0.083 0.1818 -1.1795 -2.7638 7414TIP3 OH278815 10.205 4.623 1.587 -0.0529 0.2417 0.5809 7414TIP3 H178816 10.203 4.622 1.492 1.3178 -0.5041 0.5338 7414TIP3 H278817 10.125 4.578 1.614 0.8283 -1.9808 -0.2835 7415TIP3 OH278818 1.314 5.917 4.127 -0.0869 0.1822 -0.8790 7415TIP3 H178819 1.347 5.870 4.051 -2.3769 -1.0794 -1.1869 7415TIP3 H278820 1.378 5.899 4.196 -0.0989 -2.1431 -1.4062 7416TIP3 OH278821 10.186 4.723 8.751 0.2962 -0.1835 0.2210 7416TIP3 H178822 10.121 4.683 8.694 -0.9152 -2.4025 2.9226 7416TIP3 H278823 10.244 4.651 8.775 1.1864 0.8314 1.2375 7417TIP3 OH278824 9.644 5.483 1.381 -0.1984 -0.0895 -0.2213 7417TIP3 H178825 9.722 5.460 1.431 0.4481 0.7888 -0.7880 7417TIP3 H278826 9.661 5.449 1.293 -1.0545 -1.0797 -0.0208 7418TIP3 OH278827 1.968 1.229 4.103 -0.2565 -0.3090 0.6652 7418TIP3 H178828 1.983 1.277 4.185 0.1968 -0.1370 0.4859 7418TIP3 H278829 1.913 1.154 4.129 0.1576 -0.4388 1.1921 7419TIP3 OH278830 7.668 7.825 10.999 -0.3266 -0.2603 0.4937 7419TIP3 H178831 7.741 7.887 11.006 0.3412 -1.1406 1.8436 7419TIP3 H278832 7.605 7.854 11.065 1.1673 -2.4459 3.0466 7420TIP3 OH278833 5.056 11.249 2.477 0.5570 0.2361 0.2508 7420TIP3 H178834 5.046 11.282 2.387 -0.4240 -1.4595 -0.2957 7420TIP3 H278835 5.144 11.212 2.478 -0.2484 -1.8958 -0.8134 7421TIP3 OH278836 10.020 6.993 2.059 0.1554 -0.3195 -0.0370 7421TIP3 H178837 9.988 7.022 1.974 0.4485 -1.5658 -0.5927 7421TIP3 H278838 10.041 6.900 2.047 -0.7807 -0.8014 1.6657 7422TIP3 OH278839 5.305 8.011 3.766 -0.0313 0.5307 -0.0510 7422TIP3 H178840 5.300 7.959 3.846 1.2811 0.2541 -0.1411 7422TIP3 H278841 5.215 8.044 3.754 -0.6051 -0.7166 0.6505 7423TIP3 OH278842 11.077 11.050 11.130 -0.4769 0.2461 0.7053 7423TIP3 H178843 10.995 11.025 11.087 -1.2710 1.1175 1.6397 7423TIP3 H278844 11.126 11.096 11.062 -1.4221 1.0332 0.5303 7424TIP3 OH278845 7.199 10.357 9.848 0.4115 -0.2845 -0.1989 7424TIP3 H178846 7.122 10.308 9.821 -0.1403 -0.4154 1.4982 7424TIP3 H278847 7.243 10.301 9.912 0.1819 1.0616 1.2004 7425TIP3 OH278848 10.552 10.184 1.929 -0.1731 0.7013 -0.3028 7425TIP3 H178849 10.575 10.178 2.022 1.2909 0.9534 -0.6270 7425TIP3 H278850 10.631 10.215 1.887 -0.6760 0.1490 -1.7097 7426TIP3 OH278851 7.136 8.192 4.764 -0.3074 -0.4182 0.4104 7426TIP3 H178852 7.155 8.258 4.697 1.6073 -1.2964 0.0311 7426TIP3 H278853 7.213 8.190 4.819 -0.8186 -1.5199 1.1279 7427TIP3 OH278854 0.813 2.609 10.835 -0.1873 0.1506 0.3449 7427TIP3 H178855 0.818 2.516 10.812 0.4660 0.0635 0.8231 7427TIP3 H278856 0.805 2.654 10.751 1.0755 -0.2407 -0.0059 7428TIP3 OH278857 3.038 1.274 11.609 0.2172 0.7526 0.3619 7428TIP3 H178858 3.089 1.196 11.586 0.9355 1.0687 0.8587 7428TIP3 H278859 3.058 1.337 11.540 0.3138 0.7955 0.4290 7429TIP3 OH278860 4.189 11.035 1.950 -0.0103 -0.3639 -0.3761 7429TIP3 H178861 4.117 11.071 1.898 0.2678 0.8947 0.0856 7429TIP3 H278862 4.166 10.943 1.961 -1.2744 -0.1088 -0.6997 7430TIP3 OH278863 0.481 10.092 12.497 -0.0728 0.1206 -0.0391 7430TIP3 H178864 0.444 10.059 12.415 1.0905 -0.4004 -0.3715 7430TIP3 H278865 0.501 10.014 12.548 1.4662 0.3388 -0.2750 7431TIP3 OH278866 4.416 6.226 10.582 0.0289 -0.4796 -0.1736 7431TIP3 H178867 4.354 6.168 10.628 -1.0377 -3.3076 -4.5681 7431TIP3 H278868 4.368 6.308 10.572 -1.0651 -0.9718 0.6806 7432TIP3 OH278869 7.751 9.571 13.021 0.1761 0.5117 -0.5541 7432TIP3 H178870 7.676 9.630 13.016 0.3684 1.0193 1.5747 7432TIP3 H278871 7.797 9.583 12.938 -1.0373 1.6517 -1.0879 7433TIP3 OH278872 7.545 1.144 12.478 -0.0052 0.3396 0.3643 7433TIP3 H178873 7.635 1.174 12.495 -0.2272 1.3648 -0.2180 7433TIP3 H278874 7.557 1.061 12.431 0.6227 0.0147 1.0641 7434TIP3 OH278875 1.719 7.281 4.314 0.0560 0.2615 -0.1733 7434TIP3 H178876 1.725 7.323 4.229 1.3113 -0.0216 -0.2355 7434TIP3 H278877 1.752 7.346 4.376 0.9357 -0.2072 -0.1374 7435TIP3 OH278878 6.664 6.242 9.729 -0.4219 0.2370 0.5317 7435TIP3 H178879 6.572 6.232 9.705 -0.1369 0.8096 -0.9418 7435TIP3 H278880 6.689 6.327 9.692 0.7272 0.0358 0.7970 7436TIP3 OH278881 8.439 5.968 12.395 0.0329 -0.0122 0.2451 7436TIP3 H178882 8.410 5.971 12.304 -1.0872 -1.6112 0.4960 7436TIP3 H278883 8.470 6.056 12.414 -0.7136 0.6334 -1.3751 7437TIP3 OH278884 1.607 3.074 11.219 0.7726 0.5759 0.2575 7437TIP3 H178885 1.544 3.045 11.284 -1.3949 1.9857 -1.1096 7437TIP3 H278886 1.680 3.109 11.270 -1.6227 3.3338 2.0951 7438TIP3 OH278887 1.252 1.496 9.292 -0.4156 -0.0695 -0.4425 7438TIP3 H178888 1.327 1.554 9.305 -0.5832 -0.4411 2.8270 7438TIP3 H278889 1.290 1.408 9.293 -0.5663 -0.1902 -2.1244 7439TIP3 OH278890 2.135 2.242 0.599 0.2993 -0.5264 0.2017 7439TIP3 H178891 2.174 2.320 0.558 0.2642 -0.2497 0.6753 7439TIP3 H278892 2.174 2.168 0.552 0.7996 -0.2343 0.1443 7440TIP3 OH278893 4.130 6.370 10.233 -0.3584 -0.0176 0.0522 7440TIP3 H178894 4.140 6.343 10.141 -1.2787 -0.7889 0.1610 7440TIP3 H278895 4.217 6.359 10.271 0.2021 0.9745 -0.8893 7441TIP3 OH278896 5.688 1.340 10.252 -0.2530 0.2352 0.3161 7441TIP3 H178897 5.769 1.370 10.210 -1.1569 -0.2404 -1.8746 7441TIP3 H278898 5.708 1.251 10.283 0.4499 0.6276 1.0237 7442TIP3 OH278899 10.214 2.446 8.268 0.5078 0.3165 -0.2962 7442TIP3 H178900 10.214 2.501 8.346 -1.3401 0.1482 -0.1318 7442TIP3 H278901 10.305 2.419 8.257 1.4017 3.0353 -0.1455 7443TIP3 OH278902 1.026 5.437 2.600 -0.4907 0.4318 0.4659 7443TIP3 H178903 1.061 5.521 2.571 -0.4349 0.2009 -0.1511 7443TIP3 H278904 0.951 5.421 2.542 0.0064 -0.3423 0.0152 7444TIP3 OH278905 2.320 2.765 9.258 0.2692 -0.4764 -0.4322 7444TIP3 H178906 2.239 2.719 9.235 0.5615 0.2280 -3.1149 7444TIP3 H278907 2.306 2.855 9.230 2.0314 -0.3745 -1.1304 7445TIP3 OH278908 6.444 9.958 1.095 -0.4012 0.5388 0.3200 7445TIP3 H178909 6.382 9.887 1.080 1.0951 -0.5810 -0.9034 7445TIP3 H278910 6.440 9.974 1.189 -0.2737 -1.6715 0.7459 7446TIP3 OH278911 7.258 7.558 1.689 -0.4435 -0.2121 0.0857 7446TIP3 H178912 7.303 7.565 1.605 0.9795 -1.4671 0.6999 7446TIP3 H278913 7.208 7.477 1.684 -1.3545 0.3380 0.0192 7447TIP3 OH278914 10.519 6.833 3.592 -0.7242 -0.1756 -0.0028 7447TIP3 H178915 10.575 6.757 3.611 0.6522 0.2771 -1.9153 7447TIP3 H278916 10.549 6.900 3.654 0.6550 -0.0663 -0.7393 7448TIP3 OH278917 7.436 11.717 9.479 -0.1039 -0.4566 -0.2222 7448TIP3 H178918 7.349 11.726 9.440 -1.1155 -1.7515 1.5756 7448TIP3 H278919 7.420 11.709 9.573 2.2257 2.7054 0.6225 7449TIP3 OH278920 0.371 0.926 9.121 -0.2238 0.0169 0.1572 7449TIP3 H178921 0.280 0.901 9.138 -0.5893 0.3635 -1.1704 7449TIP3 H278922 0.386 1.001 9.179 -1.1854 0.7140 -0.4523 7450TIP3 OH278923 10.074 4.837 2.590 -0.1001 -0.4476 0.4460 7450TIP3 H178924 10.092 4.910 2.531 -1.3385 0.0769 0.6920 7450TIP3 H278925 10.156 4.825 2.639 0.4827 0.0228 -0.3950 7451TIP3 OH278926 6.327 4.621 10.410 -0.1739 0.2772 0.3509 7451TIP3 H178927 6.342 4.608 10.316 1.4953 0.7275 0.5298 7451TIP3 H278928 6.406 4.664 10.442 -1.2324 1.3110 1.7402 7452TIP3 OH278929 4.772 10.461 4.668 -0.5857 0.2268 0.1526 7452TIP3 H178930 4.817 10.485 4.588 0.6531 -0.5107 0.6077 7452TIP3 H278931 4.821 10.506 4.737 -1.6359 0.8562 0.5257 7453TIP3 OH278932 0.401 4.780 10.150 -0.2420 -0.0023 0.6962 7453TIP3 H178933 0.495 4.787 10.131 -1.0544 2.5953 -4.1629 7453TIP3 H278934 0.373 4.702 10.101 -0.7010 -0.8667 2.2633 7454TIP3 OH278935 11.196 7.956 11.106 0.1901 0.3645 0.4426 7454TIP3 H178936 11.211 7.947 11.012 1.7372 0.9168 0.6183 7454TIP3 H278937 11.104 7.981 11.113 0.2791 1.1793 -0.9894 7455TIP3 OH278938 0.517 6.230 9.868 0.0575 -0.1134 0.0486 7455TIP3 H178939 0.560 6.163 9.816 1.8583 1.0139 -0.0076 7455TIP3 H278940 0.449 6.183 9.916 -2.6295 -1.0184 -4.1656 7456TIP3 OH278941 4.657 1.542 12.838 0.2018 0.2705 -0.3837 7456TIP3 H178942 4.622 1.497 12.915 0.9502 1.4120 0.6406 7456TIP3 H278943 4.582 1.549 12.779 0.1790 -2.9193 -0.9226 7457TIP3 OH278944 3.637 4.362 0.895 0.0583 0.3763 -0.3927 7457TIP3 H178945 3.599 4.447 0.871 -2.3779 -0.7203 -0.7711 7457TIP3 H278946 3.722 4.384 0.934 -0.9898 3.0554 0.6576 7458TIP3 OH278947 3.501 6.431 4.934 0.3903 0.3033 0.4917 7458TIP3 H178948 3.527 6.354 4.984 2.4873 -1.3633 -2.8138 7458TIP3 H278949 3.405 6.431 4.937 0.3825 -1.5308 1.8080 7459TIP3 OH278950 6.551 11.365 10.867 -0.7042 0.9419 0.6955 7459TIP3 H178951 6.599 11.448 10.862 1.7782 -0.3474 1.6440 7459TIP3 H278952 6.579 11.325 10.950 -1.6689 -0.9516 0.1739 7460TIP3 OH278953 9.336 4.002 3.868 0.4777 1.0798 0.0287 7460TIP3 H178954 9.325 4.088 3.827 2.3630 0.9661 -0.8451 7460TIP3 H278955 9.349 4.022 3.961 0.9134 1.7666 -0.1682 7461TIP3 OH278956 1.241 1.828 11.770 -0.6289 -0.4831 -0.6898 7461TIP3 H178957 1.298 1.893 11.812 -1.3872 0.1782 -0.6698 7461TIP3 H278958 1.193 1.788 11.843 0.7117 -1.9663 -0.5629 7462TIP3 OH278959 3.068 9.288 4.317 -0.4813 -0.1562 0.6955 7462TIP3 H178960 3.126 9.214 4.336 3.0636 2.3745 0.7395 7462TIP3 H278961 3.024 9.305 4.400 0.7205 -0.6103 1.4589 7463TIP3 OH278962 9.556 1.347 0.161 -0.3542 -0.2997 -0.1162 7463TIP3 H178963 9.636 1.322 0.208 -0.4212 1.2611 0.8986 7463TIP3 H278964 9.525 1.426 0.206 -0.3867 1.3828 -2.8644 7464TIP3 OH278965 5.191 5.396 10.181 0.5817 -0.1518 -0.2575 7464TIP3 H178966 5.198 5.380 10.276 -2.2182 0.7290 0.1945 7464TIP3 H278967 5.266 5.350 10.144 1.9802 -0.2629 2.3984 7465TIP3 OH278968 11.532 3.475 0.936 -0.0140 0.2457 0.6684 7465TIP3 H178969 11.624 3.448 0.932 -0.0613 0.2427 -0.8001 7465TIP3 H278970 11.519 3.498 1.028 1.2408 -0.4849 1.0707 7466TIP3 OH278971 1.751 5.905 0.718 -0.1205 -0.3741 -0.1073 7466TIP3 H178972 1.818 5.857 0.766 0.8138 -1.9639 -2.7996 7466TIP3 H278973 1.671 5.854 0.731 -0.6651 0.8702 2.1027 7467TIP3 OH278974 11.279 3.495 0.285 -0.0183 0.7319 0.3078 7467TIP3 H178975 11.292 3.514 0.378 1.1130 0.3265 0.2500 7467TIP3 H278976 11.346 3.548 0.240 0.6697 -0.4671 -0.1252 7468TIP3 OH278977 5.653 7.084 12.426 0.4409 -0.3846 -0.2339 7468TIP3 H178978 5.737 7.120 12.397 -0.2056 0.3074 -1.3351 7468TIP3 H278979 5.601 7.161 12.451 -0.1242 -0.7359 -0.3055 7469TIP3 OH278980 11.287 1.008 1.756 -0.0242 0.0771 -0.2666 7469TIP3 H178981 11.196 1.038 1.751 -0.6981 -1.5834 1.1370 7469TIP3 H278982 11.305 1.000 1.849 0.9472 -1.3303 -0.5427 7470TIP3 OH278983 1.656 9.317 3.716 0.2002 -0.2521 0.6286 7470TIP3 H178984 1.647 9.309 3.811 -1.7207 3.1742 0.9169 7470TIP3 H278985 1.574 9.283 3.681 0.7968 -1.2599 0.1783 7471TIP3 OH278986 7.979 9.400 3.816 0.1176 0.1858 -0.3264 7471TIP3 H178987 7.918 9.328 3.832 1.8804 -0.9517 1.6447 7471TIP3 H278988 8.024 9.413 3.899 1.5554 1.9756 -1.3098 7472TIP3 OH278989 0.077 8.411 0.656 -0.2370 0.2477 -0.5647 7472TIP3 H178990 0.163 8.398 0.697 -0.5514 -2.3239 -0.5754 7472TIP3 H278991 0.019 8.436 0.729 -0.0880 -0.9743 -0.0105 7473TIP3 OH278992 10.027 5.500 1.149 -0.4596 -0.9738 0.2580 7473TIP3 H178993 10.081 5.499 1.070 0.7772 -2.2579 1.0685 7473TIP3 H278994 10.076 5.554 1.212 -1.2538 -0.2599 0.2772 7474TIP3 OH278995 7.826 11.785 10.236 0.2253 -0.1846 0.7253 7474TIP3 H178996 7.756 11.778 10.172 2.9446 1.3945 -2.8049 7474TIP3 H278997 7.872 11.702 10.231 0.4749 -0.0377 0.5529 7475TIP3 OH278998 11.239 0.186 11.984 0.2081 -0.2156 -0.2829 7475TIP3 H178999 11.331 0.190 11.959 0.9846 -2.2236 1.8631 7475TIP3 H279000 11.228 0.257 12.047 0.5030 -0.4059 -0.0116 7476TIP3 OH279001 10.279 6.971 13.077 0.4050 0.2072 -0.4140 7476TIP3 H179002 10.297 6.918 12.999 -0.4981 -1.9562 0.7765 7476TIP3 H279003 10.325 7.054 13.060 0.2178 -0.1608 -3.2304 7477TIP3 OH279004 8.016 6.951 9.700 -0.9861 -0.0489 0.1332 7477TIP3 H179005 7.934 6.986 9.668 -0.0034 0.5700 -1.8480 7477TIP3 H279006 8.053 6.902 9.627 1.0638 0.8825 0.4551 7478TIP3 OH279007 8.549 6.973 4.159 0.1135 -0.1124 -0.1761 7478TIP3 H179008 8.506 6.915 4.096 -1.0821 2.9659 -2.4355 7478TIP3 H279009 8.481 6.994 4.222 0.5999 -1.2045 0.7520 7479TIP3 OH279010 0.232 8.407 11.985 -0.1131 -0.2621 0.4036 7479TIP3 H179011 0.279 8.333 11.945 0.4992 0.8520 -1.0089 7479TIP3 H279012 0.300 8.472 12.002 -0.9732 1.0539 -0.9088 7480TIP3 OH279013 10.900 7.321 11.737 -0.1286 0.3726 -0.3901 7480TIP3 H179014 10.979 7.324 11.791 -1.4073 0.1923 1.6070 7480TIP3 H279015 10.886 7.228 11.721 0.6749 0.4666 -1.7509 7481TIP3 OH279016 8.731 3.630 7.934 0.1957 -0.8396 -0.2182 7481TIP3 H179017 8.743 3.540 7.964 2.2639 -0.4793 0.1530 7481TIP3 H279018 8.810 3.649 7.884 -0.9107 0.2800 -1.6143 7482TIP3 OH279019 6.778 9.054 9.559 -0.2836 0.0171 -0.4592 7482TIP3 H179020 6.737 9.137 9.584 -2.4042 -0.9080 -0.6201 7482TIP3 H279021 6.718 8.987 9.594 0.7208 -1.4169 -1.3970 7483TIP3 OH279022 2.771 10.472 12.951 -0.4523 0.4849 0.0005 7483TIP3 H179023 2.713 10.462 13.026 -1.0199 0.4686 -0.4316 7483TIP3 H279024 2.803 10.384 12.933 -1.6405 0.1937 -0.8082 7484TIP3 OH279025 3.260 11.040 11.842 -1.0410 -0.9360 0.1670 7484TIP3 H179026 3.200 11.090 11.899 -1.8806 -1.7325 -0.0020 7484TIP3 H279027 3.332 11.101 11.825 -0.2828 -0.9356 2.8121 7485TIP3 OH279028 10.356 2.159 11.404 0.7423 0.3778 -0.3867 7485TIP3 H179029 10.293 2.147 11.474 0.0328 -0.5321 -1.1473 7485TIP3 H279030 10.432 2.201 11.446 -0.8898 2.8902 0.2562 7486TIP3 OH279031 5.370 4.679 3.442 -0.0066 -0.1860 0.6680 7486TIP3 H179032 5.333 4.644 3.361 0.4293 1.0192 -0.0810 7486TIP3 H279033 5.369 4.774 3.430 2.3991 -0.0587 1.0307 7487TIP3 OH279034 2.604 11.561 10.683 0.0209 -0.0327 0.5695 7487TIP3 H179035 2.613 11.467 10.697 -2.4040 -0.5584 -0.8159 7487TIP3 H279036 2.673 11.583 10.620 0.7248 -0.8469 1.0489 7488TIP3 OH279037 3.935 10.380 10.757 0.4963 -0.1707 -0.1574 7488TIP3 H179038 3.998 10.391 10.828 0.5557 0.0336 -0.2414 7488TIP3 H279039 3.861 10.436 10.781 0.5620 -0.0165 -0.3075 7489TIP3 OH279040 10.589 3.336 8.991 -0.4721 -0.8346 0.0315 7489TIP3 H179041 10.641 3.262 9.022 0.5059 0.1355 0.8044 7489TIP3 H279042 10.566 3.384 9.070 -0.7573 -0.1037 -0.4855 7490TIP3 OH279043 7.640 1.341 9.757 -0.2330 -0.2875 -1.0850 7490TIP3 H179044 7.548 1.364 9.744 -0.7853 -1.8892 -0.2889 7490TIP3 H279045 7.678 1.417 9.801 -1.5084 -0.1439 -0.1789 7491TIP3 OH279046 2.721 5.212 11.777 -0.2858 0.1806 0.2516 7491TIP3 H179047 2.676 5.180 11.855 0.3281 -2.6093 -0.4369 7491TIP3 H279048 2.690 5.302 11.766 -3.5157 -0.6879 1.3782 7492TIP3 OH279049 11.335 3.094 12.000 0.1052 -0.3979 0.4250 7492TIP3 H179050 11.377 3.014 12.031 -0.7817 -1.8522 -1.9024 7492TIP3 H279051 11.241 3.074 12.004 -0.2111 1.0595 1.0571 7493TIP3 OH279052 3.882 4.868 12.128 0.9614 0.0920 0.9516 7493TIP3 H179053 3.822 4.940 12.147 0.7903 0.6964 -1.4979 7493TIP3 H279054 3.825 4.795 12.103 1.1476 0.6387 -1.2864 7494TIP3 OH279055 2.829 4.733 1.168 0.3213 -0.0545 -0.4764 7494TIP3 H179056 2.808 4.790 1.093 1.7644 0.4551 -0.5175 7494TIP3 H279057 2.793 4.780 1.243 1.4099 0.9012 -0.5233 7495TIP3 OH279058 1.483 6.304 4.107 -0.9253 0.5090 -0.1312 7495TIP3 H179059 1.533 6.272 4.182 -1.2709 -2.5348 -1.0829 7495TIP3 H279060 1.393 6.306 4.139 -0.7398 2.1524 0.3817 7496TIP3 OH279061 9.795 3.096 8.360 -0.1437 0.3542 0.2522 7496TIP3 H179062 9.875 3.106 8.412 -0.5732 1.0063 0.7957 7496TIP3 H279063 9.826 3.063 8.276 0.8372 1.7284 0.0323 7497TIP3 OH279064 11.661 4.970 3.876 0.0895 0.3616 0.2191 7497TIP3 H179065 11.724 4.985 3.806 0.2210 -0.7342 0.0963 7497TIP3 H279066 11.714 4.950 3.953 -0.0469 1.7040 0.6980 7498TIP3 OH279067 8.372 9.660 4.295 0.3152 0.7686 -0.1254 7498TIP3 H179068 8.341 9.750 4.297 0.8906 0.9556 1.2112 7498TIP3 H279069 8.467 9.667 4.290 0.3912 0.2474 0.4096 7499TIP3 OH279070 3.896 10.116 11.851 -0.4430 -0.1178 0.3436 7499TIP3 H179071 3.904 10.197 11.903 -2.1982 -0.1065 0.6600 7499TIP3 H279072 3.888 10.146 11.761 -0.1429 0.0091 0.3584 7500TIP3 OH279073 5.428 1.634 12.784 -0.1854 -0.6876 0.0865 7500TIP3 H179074 5.382 1.568 12.734 0.9824 0.6519 -3.0133 7500TIP3 H279075 5.517 1.632 12.750 -0.0751 2.3041 -0.0678 7501TIP3 OH279076 6.117 10.115 3.981 -0.1018 -0.8099 0.1049 7501TIP3 H179077 6.059 10.084 4.050 -0.8484 0.9624 0.3185 7501TIP3 H279078 6.085 10.202 3.959 2.1574 0.0394 -0.1314 7502TIP3 OH279079 10.600 0.331 3.227 -0.5454 -0.5894 0.4100 7502TIP3 H179080 10.591 0.239 3.202 -1.9222 -0.1469 -0.8903 7502TIP3 H279081 10.528 0.348 3.287 0.3669 -0.6086 1.5494 7503TIP3 OH279082 5.205 10.003 9.852 0.0598 0.0008 -0.4847 7503TIP3 H179083 5.220 10.057 9.774 0.9879 -0.6890 -0.8038 7503TIP3 H279084 5.111 10.008 9.868 -0.2994 -0.6093 -2.2199 7504TIP3 OH279085 5.772 1.961 1.077 -0.5029 0.5398 0.1120 7504TIP3 H179086 5.768 1.983 0.984 -0.1571 -2.2345 -0.6548 7504TIP3 H279087 5.769 1.866 1.079 -0.7135 0.5204 2.9877 7505TIP3 OH279088 4.384 3.315 9.485 -0.0823 -0.1877 -0.1307 7505TIP3 H179089 4.479 3.332 9.486 -0.2372 0.7063 1.1437 7505TIP3 H279090 4.345 3.398 9.460 -0.5500 -0.5495 -0.6247 7506TIP3 OH279091 8.238 1.410 11.901 -0.1678 0.2387 0.5249 7506TIP3 H179092 8.157 1.364 11.878 -0.3079 1.0645 -0.7718 7506TIP3 H279093 8.307 1.361 11.857 0.1929 -0.9921 2.3573 7507TIP3 OH279094 8.899 9.936 3.119 0.1885 -0.2589 -0.2173 7507TIP3 H179095 8.831 9.888 3.070 -1.1139 0.5973 0.6971 7507TIP3 H279096 8.893 10.026 3.088 -0.2170 0.1645 1.0202 7508TIP3 OH279097 10.812 4.240 1.142 0.3862 0.7719 -0.1197 7508TIP3 H179098 10.723 4.215 1.117 -0.4008 3.1045 0.0912 7508TIP3 H279099 10.802 4.279 1.229 1.6740 0.7928 0.0389 7509TIP3 OH279100 1.572 9.781 10.497 -0.0724 -1.1035 0.0020 7509TIP3 H179101 1.569 9.716 10.567 0.1912 -1.5805 -0.4263 7509TIP3 H279102 1.657 9.768 10.455 -0.2136 -0.7985 -0.3847 7510TIP3 OH279103 7.654 3.266 12.759 -0.2122 0.3555 0.4271 7510TIP3 H179104 7.576 3.223 12.722 -0.1935 0.2224 0.5416 7510TIP3 H279105 7.620 3.317 12.832 -0.3689 1.2784 -0.2697 7511TIP3 OH279106 2.238 5.180 4.555 0.4140 0.2073 0.1076 7511TIP3 H179107 2.268 5.250 4.497 1.5065 -0.2861 0.0653 7511TIP3 H279108 2.146 5.166 4.530 -0.1041 2.2179 0.7160 7512TIP3 OH279109 6.802 8.674 5.431 0.2405 0.0493 -0.2190 7512TIP3 H179110 6.838 8.615 5.364 -1.0628 0.5540 -1.4036 7512TIP3 H279111 6.767 8.748 5.382 -1.4933 0.0498 0.9335 7513TIP3 OH279112 11.768 6.235 9.809 -0.4319 -0.1002 0.0851 7513TIP3 H179113 11.716 6.300 9.761 -2.7194 -1.5469 0.4462 7513TIP3 H279114 11.831 6.203 9.744 -0.5751 1.0573 -0.6668 7514TIP3 OH279115 6.855 6.235 8.894 0.2012 -0.3707 0.0423 7514TIP3 H179116 6.944 6.222 8.862 1.1750 0.5501 2.2099 7514TIP3 H279117 6.814 6.290 8.827 1.6493 0.2270 -0.4043 7515TIP3 OH279118 5.190 7.558 3.306 -0.3069 0.2590 0.2682 7515TIP3 H179119 5.155 7.646 3.300 0.3264 0.7591 2.8129 7515TIP3 H279120 5.221 7.550 3.397 0.2816 -2.3355 -0.0734 7516TIP3 OH279121 9.669 7.388 8.981 0.0731 0.1109 0.5600 7516TIP3 H179122 9.667 7.468 9.034 -0.5501 -0.2341 1.0590 7516TIP3 H279123 9.580 7.378 8.948 0.2549 -0.1397 0.1299 7517TIP3 OH279124 2.432 2.372 9.939 -0.6217 -0.5524 -0.7691 7517TIP3 H179125 2.352 2.323 9.919 -1.0582 -0.1062 -0.1525 7517TIP3 H279126 2.422 2.397 10.031 0.1067 -0.2634 -0.7658 7518TIP3 OH279127 10.544 4.306 1.317 0.2610 0.2101 0.7095 7518TIP3 H179128 10.502 4.354 1.388 -0.8121 -0.8922 0.8555 7518TIP3 H279129 10.472 4.273 1.264 1.0118 -0.1090 -0.1492 7519TIP3 OH279130 5.654 6.128 12.873 0.0260 0.5485 -0.2384 7519TIP3 H179131 5.658 6.040 12.911 0.4289 0.6395 -0.0637 7519TIP3 H279132 5.682 6.116 12.783 0.4896 0.5593 -0.0993 7520TIP3 OH279133 7.656 2.786 3.776 -0.4966 0.0098 0.3755 7520TIP3 H179134 7.599 2.794 3.852 -0.9401 0.6788 -0.0151 7520TIP3 H279135 7.738 2.750 3.811 -0.4012 1.0867 1.3029 7521TIP3 OH279136 8.681 6.982 1.943 0.4573 -0.2678 0.2109 7521TIP3 H179137 8.589 7.005 1.955 0.5090 0.7707 -1.1386 7521TIP3 H279138 8.712 6.961 2.031 -0.4581 1.6531 1.0545 7522TIP3 OH279139 7.689 11.503 2.150 -0.0689 -0.4009 -0.1819 7522TIP3 H179140 7.752 11.557 2.103 -0.8096 0.9118 0.2787 7522TIP3 H279141 7.740 11.430 2.184 1.8240 1.9584 2.4641 7523TIP3 OH279142 2.301 10.410 3.963 -0.2204 0.1186 0.3801 7523TIP3 H179143 2.320 10.504 3.963 -0.6894 0.2544 2.0079 7523TIP3 H279144 2.229 10.401 4.025 -0.1531 -1.3290 0.2725 7524TIP3 OH279145 8.295 2.500 2.790 -0.3166 -0.7276 -0.1629 7524TIP3 H179146 8.210 2.528 2.825 -0.9498 -3.5700 0.8705 7524TIP3 H279147 8.282 2.498 2.696 -1.3834 -0.9680 -0.0332 7525TIP3 OH279148 4.164 2.682 12.062 -0.1489 -0.6233 0.2861 7525TIP3 H179149 4.121 2.636 12.134 1.6661 -1.5360 0.8544 7525TIP3 H279150 4.215 2.751 12.104 0.6357 -0.9230 -0.1428 7526TIP3 OH279151 9.813 7.173 12.167 0.7189 0.0652 0.1345 7526TIP3 H179152 9.823 7.120 12.246 -0.4048 -1.3615 -0.6326 7526TIP3 H279153 9.901 7.207 12.149 1.0255 0.2457 1.8559 7527TIP3 OH279154 0.437 5.917 4.198 0.8274 0.1064 0.3310 7527TIP3 H179155 0.496 5.944 4.268 -0.0835 2.1728 0.3642 7527TIP3 H279156 0.351 5.916 4.238 0.4719 -0.0840 -0.4200 7528TIP3 OH279157 7.354 9.879 10.054 0.9498 0.4908 -0.6482 7528TIP3 H179158 7.440 9.838 10.048 1.7507 1.9953 -0.1620 7528TIP3 H279159 7.298 9.812 10.092 2.2678 -0.0528 0.4358 7529TIP3 OH279160 4.538 11.325 11.044 -0.7715 0.2936 -0.0132 7529TIP3 H179161 4.549 11.244 11.093 -0.7480 -0.5398 -1.3370 7529TIP3 H279162 4.468 11.305 10.981 0.2446 0.7904 -1.3539 7530TIP3 OH279163 10.209 4.861 11.576 0.1413 0.2291 -0.8647 7530TIP3 H179164 10.294 4.882 11.615 0.4207 -1.1778 -0.6702 7530TIP3 H279165 10.152 4.933 11.605 0.8349 0.2869 0.4721 7531TIP3 OH279166 4.361 7.870 9.513 0.2172 0.6765 0.2467 7531TIP3 H179167 4.277 7.909 9.490 -0.1781 -0.0583 0.4333 7531TIP3 H279168 4.426 7.936 9.487 -0.4510 1.5527 0.7580 7532TIP3 OH279169 2.807 1.023 4.498 0.1185 -1.0011 0.0654 7532TIP3 H179170 2.778 1.083 4.567 -0.5221 -0.4329 -0.6907 7532TIP3 H279171 2.738 0.957 4.493 0.0978 -0.9616 -0.1456 7533TIP3 OH279172 1.324 10.795 0.887 0.2381 0.4461 -0.5269 7533TIP3 H179173 1.344 10.888 0.889 0.0108 0.4833 0.4677 7533TIP3 H279174 1.242 10.786 0.935 0.1111 -0.2360 -0.8509 7534TIP3 OH279175 1.457 2.174 8.909 0.2488 -0.0255 -0.1927 7534TIP3 H179176 1.437 2.081 8.917 1.7648 -0.4074 -0.4517 7534TIP3 H279177 1.439 2.196 8.818 -1.2302 0.2431 0.1458 7535TIP3 OH279178 4.303 7.421 4.374 -0.0394 0.3064 -0.0734 7535TIP3 H179179 4.300 7.332 4.341 0.7223 0.0462 0.5335 7535TIP3 H279180 4.334 7.413 4.464 -0.7729 1.1120 0.2734 7536TIP3 OH279181 6.155 5.678 8.257 -0.1225 0.8975 -0.5759 7536TIP3 H179182 6.203 5.601 8.287 -0.1650 0.6180 -1.1974 7536TIP3 H279183 6.181 5.748 8.316 1.1690 0.7835 -0.9848 7537TIP3 OH279184 6.278 7.498 10.875 0.1361 0.6790 0.2571 7537TIP3 H179185 6.339 7.425 10.872 1.0807 1.4060 0.9173 7537TIP3 H279186 6.217 7.482 10.803 -1.1127 -1.9339 1.7423 7538TIP3 OH279187 7.561 9.767 2.166 -0.8488 0.8815 0.5773 7538TIP3 H179188 7.573 9.856 2.133 3.3990 0.4956 0.5419 7538TIP3 H279189 7.592 9.710 2.095 -0.4801 -0.4375 1.7440 7539TIP3 OH279190 0.383 8.495 8.590 0.0098 0.1841 -0.0675 7539TIP3 H179191 0.437 8.470 8.516 1.2012 0.5764 0.6489 7539TIP3 H279192 0.443 8.499 8.664 -1.2796 -1.0527 1.1200 7540TIP3 OH279193 11.115 4.059 9.109 0.0456 0.1334 -0.3761 7540TIP3 H179194 11.184 4.058 9.175 -0.4627 -0.7904 0.1518 7540TIP3 H279195 11.160 4.081 9.027 1.0165 -0.7944 -0.1012 7541TIP3 OH279196 8.160 2.597 0.363 -0.0384 -0.2660 -0.0959 7541TIP3 H179197 8.222 2.525 0.370 0.7083 0.4146 0.5002 7541TIP3 H279198 8.081 2.558 0.324 0.0268 -1.5933 1.0400 7542TIP3 OH279199 2.095 2.230 4.051 0.3755 0.0931 1.2786 7542TIP3 H179200 2.122 2.317 4.080 0.3940 0.1827 0.9861 7542TIP3 H279201 2.171 2.196 4.003 -0.7142 1.1390 -1.3296 7543TIP3 OH279202 9.330 9.256 2.639 0.5752 0.5433 0.1888 7543TIP3 H179203 9.256 9.314 2.623 0.6934 1.1358 1.6640 7543TIP3 H279204 9.308 9.176 2.590 -0.9045 0.8100 0.3477 7544TIP3 OH279205 7.330 0.169 1.286 0.1082 0.3024 0.2206 7544TIP3 H179206 7.338 0.083 1.245 0.7410 0.8440 -0.8382 7544TIP3 H279207 7.408 0.217 1.257 -0.0842 1.1339 1.0327 7545TIP3 OH279208 7.359 9.319 10.988 -0.2268 0.0513 0.4364 7545TIP3 H179209 7.385 9.345 10.899 -0.7328 0.4739 0.4051 7545TIP3 H279210 7.345 9.225 10.982 2.3742 -0.4498 0.7249 7546TIP3 OH279211 9.665 7.252 7.857 0.2972 -0.0604 -0.2598 7546TIP3 H179212 9.677 7.284 7.947 1.1339 1.1599 -0.7823 7546TIP3 H279213 9.704 7.165 7.858 -0.7758 -0.5648 0.8511 7547TIP3 OH279214 4.332 10.368 11.128 0.1783 -0.1299 -0.0675 7547TIP3 H179215 4.422 10.388 11.103 0.3175 -0.8427 -0.1502 7547TIP3 H279216 4.289 10.454 11.135 0.6134 0.1761 -0.9615 7548TIP3 OH279217 7.191 7.922 3.285 -0.8825 0.8211 0.3520 7548TIP3 H179218 7.118 7.905 3.344 -2.2036 0.9831 -1.1481 7548TIP3 H279219 7.150 7.963 3.208 0.6830 0.1990 -0.8714 7549TIP3 OH279220 6.262 0.461 10.801 -0.1778 -0.3908 0.3166 7549TIP3 H179221 6.289 0.451 10.710 -0.1458 0.1092 0.2700 7549TIP3 H279222 6.332 0.511 10.842 0.1499 -1.2197 0.7928 7550TIP3 OH279223 0.088 1.880 9.741 -0.5968 -0.0856 -0.4604 7550TIP3 H179224 0.029 1.809 9.715 -2.1143 0.9165 0.0902 7550TIP3 H279225 0.029 1.953 9.762 0.7661 0.5404 1.4391 7551TIP3 OH279226 8.477 4.081 12.040 -0.2125 -0.2520 0.2435 7551TIP3 H179227 8.556 4.033 12.016 -0.8421 -0.6567 -1.1439 7551TIP3 H279228 8.414 4.058 11.972 -1.0825 1.1833 0.5211 7552TIP3 OH279229 11.302 10.310 9.475 0.8168 0.6444 -0.1721 7552TIP3 H179230 11.244 10.299 9.550 0.4848 -0.2366 -0.5474 7552TIP3 H279231 11.325 10.221 9.449 2.5679 0.9593 0.1475 7553TIP3 OH279232 1.679 4.525 9.177 0.2322 -0.8252 -0.6415 7553TIP3 H179233 1.758 4.579 9.171 -0.3183 0.1361 0.3274 7553TIP3 H279234 1.628 4.548 9.099 -0.5803 1.0989 0.3704 7554TIP3 OH279235 10.831 0.177 12.632 -0.1077 -0.3534 -0.0715 7554TIP3 H179236 10.842 0.131 12.549 -0.1546 -0.3701 -0.0687 7554TIP3 H279237 10.850 0.111 12.699 -0.1866 -0.3722 -0.0667 7555TIP3 OH279238 11.181 7.007 7.960 -0.1891 0.1652 0.5143 7555TIP3 H179239 11.187 6.924 8.007 -1.9291 -0.3520 -0.1082 7555TIP3 H279240 11.262 7.012 7.910 0.2479 -0.8251 1.0904 7556TIP3 OH279241 0.531 9.991 3.685 -0.0532 0.3531 -0.0894 7556TIP3 H179242 0.621 10.020 3.673 -0.2017 0.3978 -1.2444 7556TIP3 H279243 0.503 9.963 3.598 -0.1206 -2.7409 0.8227 7557TIP3 OH279244 7.158 0.124 10.234 0.1200 -0.7675 0.3237 7557TIP3 H179245 7.211 0.187 10.283 -1.8180 -0.6112 2.3854 7557TIP3 H279246 7.096 0.178 10.185 1.2052 -0.9781 -1.3526 7558TIP3 OH279247 3.232 1.177 2.868 -0.5459 1.0032 -0.1013 7558TIP3 H179248 3.285 1.203 2.944 -0.4406 1.3097 -0.2791 7558TIP3 H279249 3.269 1.093 2.841 1.0773 2.0707 -1.3669 7559TIP3 OH279250 10.417 3.559 9.060 0.5915 -0.0244 -0.0895 7559TIP3 H179251 10.344 3.562 9.123 -0.3131 -1.3151 -1.0259 7559TIP3 H279252 10.495 3.577 9.113 -0.0429 -1.8796 1.5878 7560TIP3 OH279253 5.175 2.426 3.379 0.3073 -0.4963 0.2115 7560TIP3 H179254 5.176 2.338 3.418 1.0710 -0.1127 1.1022 7560TIP3 H279255 5.111 2.420 3.308 -1.0364 -1.2756 1.4397 7561TIP3 OH279256 7.362 10.476 8.893 -0.8652 -0.2285 -0.4045 7561TIP3 H179257 7.431 10.519 8.842 -0.4822 -0.2205 0.1167 7561TIP3 H279258 7.281 10.519 8.864 -0.4982 0.7996 0.0507 7562TIP3 OH279259 2.598 2.060 8.746 -0.7028 0.1978 0.0791 7562TIP3 H179260 2.506 2.067 8.719 -0.5654 -0.7000 -0.7063 7562TIP3 H279261 2.613 2.137 8.801 -1.9609 0.2855 0.3426 7563TIP3 OH279262 4.952 11.788 1.835 -0.5846 -0.3451 -0.0032 7563TIP3 H179263 4.979 11.706 1.793 -1.9723 -1.3231 0.9529 7563TIP3 H279264 4.975 11.856 1.771 -1.1008 -1.6419 -1.6186 7564TIP3 OH279265 1.752 1.223 0.750 -0.2483 -0.0246 -0.3911 7564TIP3 H179266 1.785 1.239 0.662 -0.5474 0.7758 -0.3664 7564TIP3 H279267 1.830 1.202 0.802 -0.0861 -0.6129 -0.8601 7565TIP3 OH279268 5.136 2.755 0.525 0.2539 0.5683 0.3929 7565TIP3 H179269 5.205 2.689 0.533 0.5244 0.7826 -0.1561 7565TIP3 H279270 5.072 2.716 0.465 -0.8010 -0.2069 1.9317 7566TIP3 OH279271 0.848 7.207 0.578 0.2736 -0.0448 0.1323 7566TIP3 H179272 0.851 7.140 0.510 0.3108 -0.1095 0.1983 7566TIP3 H279273 0.759 7.205 0.611 0.2882 -0.0964 0.1690 7567TIP3 OH279274 2.233 6.931 3.114 -0.1466 0.2346 0.3284 7567TIP3 H179275 2.283 6.858 3.077 -1.0109 0.7070 -1.9338 7567TIP3 H279276 2.297 7.001 3.124 0.2426 -0.1252 0.4080 7568TIP3 OH279277 10.445 11.396 1.685 0.1924 -0.3099 -0.2568 7568TIP3 H179278 10.350 11.406 1.688 0.2052 -0.1037 -0.4528 7568TIP3 H279279 10.459 11.302 1.673 0.0149 -0.3417 -0.2263 7569TIP3 OH279280 9.445 5.283 12.342 -0.1465 0.5719 0.0895 7569TIP3 H179281 9.358 5.320 12.357 -0.9128 -1.6578 1.6481 7569TIP3 H279282 9.448 5.266 12.248 -1.7657 -0.1160 0.1325 7570TIP3 OH279283 7.376 1.895 11.582 0.0309 -0.8399 0.0768 7570TIP3 H179284 7.351 1.931 11.667 -0.2483 -1.0383 0.0784 7570TIP3 H279285 7.300 1.845 11.553 -1.2286 1.9103 -1.8410 7571TIP3 OH279286 4.231 9.871 1.757 -0.6123 0.6058 -0.5268 7571TIP3 H179287 4.289 9.868 1.832 0.6182 1.3338 -1.4034 7571TIP3 H279288 4.211 9.964 1.746 -0.5619 0.5416 -1.2367 7572TIP3 OH279289 9.450 2.596 9.524 -0.0517 0.4021 -0.3615 7572TIP3 H179290 9.435 2.537 9.598 0.8384 0.2425 -0.2937 7572TIP3 H279291 9.383 2.572 9.460 -1.1301 0.8503 0.5612 7573TIP3 OH279292 5.253 5.015 0.781 0.1684 0.0500 -0.5414 7573TIP3 H179293 5.306 4.968 0.717 2.0288 2.4845 -0.9690 7573TIP3 H279294 5.292 4.991 0.866 -0.7129 -1.2725 -0.4839 7574TIP3 OH279295 3.787 2.406 13.127 0.0633 -0.2623 0.2461 7574TIP3 H179296 3.761 2.452 13.207 -0.5192 -0.3006 0.0873 7574TIP3 H279297 3.868 2.450 13.099 0.4129 -0.4254 0.9925 7575TIP3 OH279298 1.678 0.021 1.947 0.6698 0.0014 -0.2070 7575TIP3 H179299 1.757 -0.031 1.928 0.1613 -0.7331 -0.3402 7575TIP3 H279300 1.686 0.042 2.041 1.2049 0.2477 -0.3023 7576TIP3 OH279301 10.334 0.932 11.722 -0.4225 -0.4495 0.5297 7576TIP3 H179302 10.333 0.838 11.739 0.7844 -0.9027 -1.5713 7576TIP3 H279303 10.242 0.956 11.713 -0.8814 -0.9811 2.9860 7577TIP3 OH279304 0.012 9.450 1.398 -0.1374 0.2965 0.2637 7577TIP3 H179305 0.104 9.450 1.425 0.0489 0.8161 -0.3483 7577TIP3 H279306 -0.013 9.358 1.399 0.2108 0.2014 1.0250 7578TIP3 OH279307 8.439 9.564 1.764 -0.0550 -0.0041 0.3218 7578TIP3 H179308 8.516 9.590 1.814 0.9479 -1.0011 -0.6638 7578TIP3 H279309 8.366 9.609 1.808 0.4953 -2.0563 3.7506 7579TIP3 OH279310 4.285 5.189 4.722 -1.0980 -0.6029 0.2562 7579TIP3 H179311 4.359 5.130 4.735 0.1152 0.6404 -0.6871 7579TIP3 H279312 4.228 5.174 4.798 1.3471 0.1715 2.3941 7580TIP3 OH279313 5.872 9.313 1.566 -0.2299 -0.0350 -0.0030 7580TIP3 H179314 5.961 9.346 1.553 0.1042 -1.2974 -1.1496 7580TIP3 H279315 5.881 9.246 1.633 -0.4042 0.1396 0.1972 7581TIP3 OH279316 9.178 2.646 1.715 0.0754 0.3069 0.0981 7581TIP3 H179317 9.195 2.555 1.689 -2.5817 -0.1729 -0.2797 7581TIP3 H279318 9.188 2.696 1.634 -0.7372 -0.0406 -0.2333 7582TIP3 OH279319 11.158 0.463 8.209 -0.2884 -0.7108 0.3049 7582TIP3 H179320 11.114 0.509 8.281 1.0911 -1.5276 1.7328 7582TIP3 H279321 11.087 0.433 8.152 -1.4900 -0.8900 1.8401 7583TIP3 OH279322 4.629 8.243 0.680 0.0624 -0.3098 -0.0571 7583TIP3 H179323 4.603 8.152 0.693 2.3415 -1.4669 -2.6321 7583TIP3 H279324 4.675 8.267 0.761 0.5018 -1.9076 0.2011 7584TIP3 OH279325 2.704 9.977 11.112 0.5532 0.6198 -0.0151 7584TIP3 H179326 2.660 9.990 11.196 -0.9957 -1.6548 -0.3907 7584TIP3 H279327 2.786 9.933 11.135 0.6162 0.9403 0.3814 7585TIP3 OH279328 2.552 1.564 3.605 -0.1744 -0.0690 0.0447 7585TIP3 H179329 2.574 1.472 3.621 1.3997 0.5212 1.6030 7585TIP3 H279330 2.588 1.582 3.518 1.7489 -0.3253 0.7323 7586TIP3 OH279331 7.900 3.808 10.806 0.3881 -0.1555 0.7133 7586TIP3 H179332 7.920 3.850 10.890 -0.8149 1.9750 0.0191 7586TIP3 H279333 7.986 3.792 10.767 0.9972 2.6247 0.6586 7587TIP3 OH279334 7.505 9.382 11.843 -0.9414 -0.0691 -0.5238 7587TIP3 H179335 7.453 9.462 11.845 0.1596 0.6679 1.1495 7587TIP3 H279336 7.590 9.409 11.810 0.5203 0.2703 3.0819 7588TIP3 OH279337 4.282 11.215 11.792 -0.3170 0.2990 0.4190 7588TIP3 H179338 4.206 11.219 11.734 -0.0764 -1.1646 -0.0402 7588TIP3 H279339 4.266 11.138 11.847 1.4434 -0.8869 -0.6316 7589TIP3 OH279340 0.189 2.296 10.207 0.0944 -0.4025 -0.3450 7589TIP3 H179341 0.198 2.223 10.268 0.0161 1.4011 1.9766 7589TIP3 H279342 0.106 2.337 10.231 -0.6785 -0.4553 -2.6966 7590TIP3 OH279343 0.388 0.365 1.629 -0.3177 -0.5833 -0.2462 7590TIP3 H179344 0.349 0.343 1.714 -1.9130 -1.9087 -1.2588 7590TIP3 H279345 0.482 0.369 1.646 -0.7274 2.8805 2.3387 7591TIP3 OH279346 0.315 7.140 2.052 -0.8123 0.2046 -0.0602 7591TIP3 H179347 0.407 7.165 2.046 -0.6539 -0.5098 -0.7947 7591TIP3 H279348 0.275 7.178 1.974 -1.1068 0.3703 0.1700 7592TIP3 OH279349 7.990 10.466 1.712 0.2759 -0.1396 0.3252 7592TIP3 H179350 7.957 10.547 1.672 -0.0999 0.2689 1.4369 7592TIP3 H279351 8.083 10.464 1.687 -0.1689 -0.4776 -1.4848 7593TIP3 OH279352 8.967 11.778 3.174 -0.1801 -0.2234 0.5008 7593TIP3 H179353 8.940 11.686 3.171 4.0801 -1.8445 2.6044 7593TIP3 H279354 9.047 11.781 3.121 -0.3096 2.3430 0.3281 7594TIP3 OH279355 2.416 6.334 11.699 0.2042 -0.6556 -0.8742 7594TIP3 H179356 2.387 6.249 11.666 2.0403 -1.0635 -1.5717 7594TIP3 H279357 2.441 6.383 11.621 -1.5059 0.8357 -0.5471 7595TIP3 OH279358 0.876 5.370 9.437 -0.0420 -0.4182 0.4184 7595TIP3 H179359 0.937 5.359 9.510 -0.6021 -0.8410 0.8371 7595TIP3 H279360 0.885 5.462 9.411 -0.7548 0.0867 1.8678 7596TIP3 OH279361 5.195 9.901 3.164 -0.2252 -0.5871 0.2398 7596TIP3 H179362 5.262 9.953 3.120 -0.6385 -2.0768 -2.4179 7596TIP3 H279363 5.223 9.810 3.151 -1.9350 -1.1898 0.4019 7597TIP3 OH279364 9.799 6.623 9.117 -0.2653 -0.0297 0.7093 7597TIP3 H179365 9.750 6.662 9.190 -1.9114 3.7232 -2.1052 7597TIP3 H279366 9.736 6.567 9.073 0.5379 -1.7453 1.6185 7598TIP3 OH279367 4.062 4.784 3.527 0.1512 -0.4925 0.5790 7598TIP3 H179368 4.130 4.720 3.505 1.1608 1.1907 -1.5783 7598TIP3 H279369 3.980 4.734 3.523 0.8043 -1.5346 -1.9546 7599TIP3 OH279370 1.122 3.044 3.876 0.0472 -0.3952 -0.1928 7599TIP3 H179371 1.191 3.101 3.842 -0.3317 0.0501 -0.2308 7599TIP3 H279372 1.165 2.992 3.944 0.4328 -0.1668 -0.2579 7600TIP3 OH279373 6.695 5.427 10.241 0.2816 0.1379 0.0825 7600TIP3 H179374 6.603 5.440 10.262 -0.8346 -1.1812 -3.2681 7600TIP3 H279375 6.717 5.498 10.181 0.3814 -1.3451 -1.7383 7601TIP3 OH279376 3.137 7.343 1.589 -0.4154 0.4137 -0.2326 7601TIP3 H179377 3.076 7.374 1.655 -0.5248 -0.3614 0.0422 7601TIP3 H279378 3.224 7.363 1.625 -0.4978 1.5419 -0.6373 7602TIP3 OH279379 6.992 6.670 9.919 0.1505 0.2351 -0.3002 7602TIP3 H179380 6.918 6.675 9.859 -0.8172 -1.0856 0.7229 7602TIP3 H279381 6.966 6.722 9.994 -0.7646 -2.0050 1.0308 7603TIP3 OH279382 10.183 0.955 8.606 -0.0195 0.1326 -0.1021 7603TIP3 H179383 10.116 0.934 8.671 1.4396 -0.4042 1.3129 7603TIP3 H279384 10.187 1.051 8.607 -0.4707 0.1523 0.1214 7604TIP3 OH279385 10.781 0.791 12.521 -1.0459 -0.1108 0.4316 7604TIP3 H179386 10.868 0.828 12.508 -1.2532 0.6647 1.1499 7604TIP3 H279387 10.733 0.859 12.569 -2.3187 -0.1534 -0.7115 7605TIP3 OH279388 3.469 1.149 4.141 -0.0661 0.0037 -0.2695 7605TIP3 H179389 3.523 1.228 4.138 -0.0048 -0.0684 -1.9747 7605TIP3 H279390 3.500 1.097 4.068 -1.6019 -0.6129 -0.5071 7606TIP3 OH279391 10.790 4.575 11.562 0.1127 0.4241 -0.6865 7606TIP3 H179392 10.874 4.616 11.543 1.5391 -1.7633 0.4998 7606TIP3 H279393 10.772 4.599 11.653 0.9376 -1.3760 0.0058 7607TIP3 OH279394 6.995 3.319 4.089 0.2307 -0.0128 -0.1972 7607TIP3 H179395 6.985 3.273 4.005 -2.3255 -0.5114 0.3004 7607TIP3 H279396 7.090 3.326 4.100 0.6807 0.3081 -3.2320 7608TIP3 OH279397 3.271 1.171 9.752 0.4387 0.0789 -0.2830 7608TIP3 H179398 3.220 1.188 9.673 0.6379 -0.5554 -0.5489 7608TIP3 H279399 3.350 1.225 9.741 1.0338 -0.9300 -1.0923 7609TIP3 OH279400 3.643 9.581 12.146 0.3101 -0.1306 0.4277 7609TIP3 H179401 3.600 9.568 12.231 -0.7691 0.7941 0.0463 7609TIP3 H279402 3.653 9.676 12.139 -1.0968 -0.0619 -1.1702 7610TIP3 OH279403 1.616 0.855 0.836 0.0055 0.2348 -0.5276 7610TIP3 H179404 1.593 0.780 0.890 -0.5001 -0.4220 -1.6269 7610TIP3 H279405 1.710 0.846 0.821 0.1728 0.4810 0.3021 7611TIP3 OH279406 2.100 8.482 0.551 0.2440 -0.1861 -0.1747 7611TIP3 H179407 2.006 8.491 0.537 0.3531 -1.0232 -1.6174 7611TIP3 H279408 2.131 8.571 0.566 -0.6571 0.1812 -0.4152 7612TIP3 OH279409 9.316 0.450 10.087 0.1119 0.5516 -0.6531 7612TIP3 H179410 9.386 0.508 10.056 -0.1690 1.5975 0.5602 7612TIP3 H279411 9.292 0.398 10.011 1.1361 1.2738 -1.5003 7613TIP3 OH279412 9.301 4.485 13.191 -0.0447 -0.1176 0.0548 7613TIP3 H179413 9.386 4.447 13.215 0.1802 -0.8428 -1.7455 7613TIP3 H279414 9.285 4.454 13.102 -2.2283 0.0003 0.3595 7614TIP3 OH279415 1.387 3.477 2.348 0.1019 0.2757 0.5620 7614TIP3 H179416 1.403 3.515 2.434 -0.2307 2.3659 -0.2481 7614TIP3 H279417 1.291 3.470 2.342 0.0014 2.0446 -0.3763 7615TIP3 OH279418 5.792 3.149 9.594 -0.1663 0.0459 -0.3475 7615TIP3 H179419 5.706 3.114 9.618 0.4118 -1.1532 0.0405 7615TIP3 H279420 5.805 3.121 9.504 -0.8659 1.6460 -0.9875 7616TIP3 OH279421 8.723 3.590 2.057 -0.2551 -0.1139 0.1535 7616TIP3 H179422 8.666 3.611 2.132 -1.1404 -1.4479 -0.1118 7616TIP3 H279423 8.664 3.554 1.991 0.8103 -0.9376 -0.3833 7617TIP3 OH279424 3.914 0.397 12.301 -0.5430 0.2170 -0.0635 7617TIP3 H179425 3.927 0.333 12.230 0.6258 -0.0894 0.4002 7617TIP3 H279426 3.996 0.445 12.305 0.6179 -1.7214 2.9573 7618TIP3 OH279427 4.736 10.023 0.975 -0.5004 0.2680 0.0725 7618TIP3 H179428 4.679 10.064 0.910 -0.8446 0.6458 0.6067 7618TIP3 H279429 4.728 10.078 1.053 1.9678 1.4047 -0.3566 7619TIP3 OH279430 3.337 1.004 3.561 -0.1325 0.2288 0.8567 7619TIP3 H179431 3.321 1.081 3.617 -1.8746 1.4618 -1.2115 7619TIP3 H279432 3.254 0.955 3.563 0.1592 -0.2995 0.2262 7620TIP3 OH279433 9.064 8.284 11.237 0.1625 0.3127 -0.3448 7620TIP3 H179434 9.079 8.368 11.194 -1.0869 1.4319 1.3028 7620TIP3 H279435 8.994 8.301 11.300 0.6231 -1.7049 0.7988 7621TIP3 OH279436 3.999 1.412 12.317 0.2005 -0.0913 0.2940 7621TIP3 H179437 4.034 1.482 12.373 -1.2489 0.5259 0.4691 7621TIP3 H279438 3.944 1.360 12.375 -0.5762 0.0092 -0.3348 7622TIP3 OH279439 8.627 11.081 10.413 -0.2243 0.1060 0.4788 7622TIP3 H179440 8.645 11.090 10.506 -0.4508 1.2994 0.4284 7622TIP3 H279441 8.586 10.995 10.404 0.8611 -0.5103 1.2962 7623TIP3 OH279442 7.081 9.436 11.437 -0.5742 0.5569 -0.3913 7623TIP3 H179443 7.169 9.399 11.449 -1.2055 -0.8431 0.1722 7623TIP3 H279444 7.089 9.490 11.358 0.7737 0.4371 -0.3741 7624TIP3 OH279445 8.797 10.249 3.899 0.2396 0.6280 -0.2225 7624TIP3 H179446 8.800 10.153 3.899 -2.9644 0.3901 1.4991 7624TIP3 H279447 8.879 10.275 3.859 1.2154 -2.8308 -0.8298 7625TIP3 OH279448 6.080 1.760 11.634 -0.0920 -0.2163 0.0459 7625TIP3 H179449 6.053 1.770 11.542 0.0854 -1.0944 -0.1079 7625TIP3 H279450 6.011 1.706 11.673 -0.3678 0.4728 0.5375 7626TIP3 OH279451 8.656 3.795 2.879 0.4003 0.0375 -0.4290 7626TIP3 H179452 8.570 3.755 2.888 0.8612 -0.9615 -0.3185 7626TIP3 H279453 8.678 3.786 2.786 0.0885 0.9385 -0.5987 7627TIP3 OH279454 5.561 0.567 10.795 -0.4188 0.3051 -0.1423 7627TIP3 H179455 5.629 0.513 10.834 -1.5706 0.2568 1.9347 7627TIP3 H279456 5.492 0.506 10.771 -2.5178 0.7584 3.8523 7628TIP3 OH279457 9.550 11.769 0.221 0.3641 0.1711 -0.0786 7628TIP3 H179458 9.523 11.853 0.183 0.4162 0.2300 0.0137 7628TIP3 H279459 9.515 11.703 0.160 0.2742 0.2574 -0.1215 7629TIP3 OH279460 9.367 2.854 3.728 0.1164 0.0172 -0.1009 7629TIP3 H179461 9.375 2.927 3.666 -0.3637 0.6419 0.5470 7629TIP3 H279462 9.344 2.896 3.811 -2.9783 -1.0120 -0.2852 7630TIP3 OH279463 8.515 1.515 10.720 -0.6198 0.0045 0.3614 7630TIP3 H179464 8.454 1.579 10.680 0.9310 0.8912 -0.6989 7630TIP3 H279465 8.462 1.471 10.786 -2.0554 1.6686 0.4201 7631TIP3 OH279466 3.474 8.148 0.707 -0.0250 0.0572 -0.1783 7631TIP3 H179467 3.413 8.125 0.777 0.1521 -0.2233 -0.1152 7631TIP3 H279468 3.559 8.150 0.750 0.4148 -2.2736 -0.7977 7632TIP3 OH279469 2.653 5.067 11.510 -0.8821 -0.2448 0.2350 7632TIP3 H179470 2.690 5.093 11.594 2.1698 -1.5013 -0.5719 7632TIP3 H279471 2.686 4.978 11.497 -1.7921 -0.3039 -1.9986 7633TIP3 OH279472 4.769 5.501 9.377 0.6335 0.3145 0.1126 7633TIP3 H179473 4.829 5.506 9.451 0.9980 -0.6381 -0.1122 7633TIP3 H279474 4.801 5.567 9.315 0.7940 0.5615 0.4575 7634TIP3 OH279475 10.228 2.730 1.862 -0.0005 0.2517 -0.1940 7634TIP3 H179476 10.322 2.743 1.845 0.7630 -1.3914 2.2564 7634TIP3 H279477 10.191 2.818 1.862 1.2302 0.8625 -2.4839 7635TIP3 OH279478 10.080 7.295 0.098 0.0154 0.2056 -0.2051 7635TIP3 H179479 10.002 7.347 0.078 -0.5683 -0.4068 0.4238 7635TIP3 H279480 10.073 7.218 0.041 -0.4956 -0.4467 0.6948 7636TIP3 OH279481 9.689 2.803 2.578 -0.3442 -0.2053 -0.0018 7636TIP3 H179482 9.642 2.752 2.644 1.3050 0.9428 2.2119 7636TIP3 H279483 9.756 2.744 2.544 1.2019 0.1645 2.1460 7637TIP3 OH279484 5.856 1.347 3.012 -0.2260 -0.1008 0.0558 7637TIP3 H179485 5.923 1.381 3.072 -2.4278 0.9928 2.0465 7637TIP3 H279486 5.904 1.287 2.955 2.5475 1.0896 0.9410 7638TIP3 OH279487 4.383 8.859 2.581 0.3823 0.0924 -0.6769 7638TIP3 H179488 4.308 8.876 2.524 -0.7452 -0.0197 0.7023 7638TIP3 H279489 4.458 8.896 2.534 -0.7841 1.7521 -1.3588 7639TIP3 OH279490 7.302 9.504 9.287 -0.6804 0.2026 0.6082 7639TIP3 H179491 7.224 9.527 9.237 -0.3514 1.0866 0.4782 7639TIP3 H279492 7.285 9.416 9.320 -1.8248 0.4709 0.7675 7640TIP3 OH279493 2.648 2.154 12.980 -0.1003 0.7375 -0.1027 7640TIP3 H179494 2.658 2.060 12.964 -1.2227 0.9478 -2.6239 7640TIP3 H279495 2.562 2.161 13.022 0.5048 0.5951 1.2184 7641TIP3 OH279496 7.474 3.490 3.680 -0.8116 0.5276 0.2089 7641TIP3 H179497 7.520 3.496 3.597 -1.2401 1.1703 0.0154 7641TIP3 H279498 7.527 3.428 3.732 -0.2071 0.5992 -0.3101 7642TIP3 OH279499 7.855 7.126 4.255 -0.0056 -0.6204 -0.0552 7642TIP3 H179500 7.825 7.199 4.309 0.0843 -0.2086 -0.5472 7642TIP3 H279501 7.942 7.106 4.288 0.2734 -0.0076 -0.3897 7643TIP3 OH279502 4.275 5.359 9.534 -0.0867 -0.3620 -0.5155 7643TIP3 H179503 4.332 5.406 9.595 1.7553 -0.6404 -1.9664 7643TIP3 H279504 4.247 5.426 9.471 -1.1451 -0.2989 -0.0065 7644TIP3 OH279505 6.755 5.247 2.870 0.0917 -0.4498 0.3976 7644TIP3 H179506 6.832 5.226 2.924 0.6102 -1.4504 -0.6732 7644TIP3 H279507 6.729 5.163 2.832 1.0230 0.4246 -2.5049 7645TIP3 OH279508 3.022 8.896 12.090 0.6570 -0.1858 -0.0111 7645TIP3 H179509 3.022 8.813 12.139 -0.3834 -0.2452 -0.0795 7645TIP3 H279510 3.005 8.963 12.155 1.2608 -0.0458 0.0069 7646TIP3 OH279511 2.044 2.659 12.285 0.1669 0.2613 -0.4752 7646TIP3 H179512 1.953 2.657 12.315 0.4559 -0.6989 0.4178 7646TIP3 H279513 2.087 2.591 12.337 1.9542 2.3123 0.8666 7647TIP3 OH279514 6.276 1.457 10.417 0.2174 0.3828 -0.5541 7647TIP3 H179515 6.262 1.550 10.431 2.5229 1.0577 -2.1242 7647TIP3 H279516 6.300 1.450 10.325 -1.8974 -2.0883 -1.0407 7648TIP3 OH279517 2.025 3.297 10.590 0.1592 -0.2414 0.0183 7648TIP3 H179518 2.017 3.202 10.595 -2.7999 -0.3185 -3.0506 7648TIP3 H279519 1.964 3.330 10.656 1.3241 -0.3619 1.2165 7649TIP3 OH279520 7.511 8.931 2.960 0.2450 0.1964 0.0804 7649TIP3 H179521 7.587 8.906 3.013 -0.0561 -1.8162 -0.3318 7649TIP3 H279522 7.458 8.986 3.017 1.2579 0.3531 0.8995 7650TIP3 OH279523 11.098 7.040 12.762 -0.2700 -0.3360 -0.2078 7650TIP3 H179524 11.050 6.975 12.813 1.6507 1.0749 3.8065 7650TIP3 H279525 11.053 7.122 12.779 1.3617 0.4253 0.6753 7651TIP3 OH279526 9.261 9.813 2.939 -0.8450 0.4407 -0.5559 7651TIP3 H179527 9.246 9.899 2.977 -0.7591 0.8360 -1.3903 7651TIP3 H279528 9.215 9.815 2.856 -0.9549 -0.3723 -0.5235 7652TIP3 OH279529 10.212 0.356 12.618 -0.2850 -0.4724 -0.7008 7652TIP3 H179530 10.136 0.405 12.651 -0.1016 -0.9894 0.5307 7652TIP3 H279531 10.218 0.280 12.675 1.8989 0.1761 0.0346 7653TIP3 OH279532 11.157 5.120 0.374 0.0498 0.8742 -0.3326 7653TIP3 H179533 11.159 5.109 0.469 -0.1373 0.6131 -0.3578 7653TIP3 H279534 11.220 5.189 0.357 0.3018 0.7170 -0.0456 7654TIP3 OH279535 11.696 0.912 0.548 -0.2664 -0.4087 0.0936 7654TIP3 H179536 11.605 0.924 0.521 0.0070 -1.5184 -1.4413 7654TIP3 H279537 11.735 0.999 0.537 -1.1530 0.1100 0.8874 7655TIP3 OH279538 10.620 9.344 4.622 0.1158 0.1641 0.7131 7655TIP3 H179539 10.529 9.366 4.642 -0.0797 -0.0110 0.0435 7655TIP3 H279540 10.653 9.421 4.576 0.0687 -0.0814 0.2640 7656TIP3 OH279541 10.376 7.631 9.685 0.6113 -0.3720 -0.4314 7656TIP3 H179542 10.419 7.546 9.677 0.9107 -0.2643 0.0188 7656TIP3 H279543 10.439 7.694 9.650 0.2055 -0.3830 -1.1930 7657TIP3 OH279544 3.577 10.971 12.708 -0.2799 -0.0273 -0.0749 7657TIP3 H179545 3.595 10.937 12.620 -0.7268 -0.0907 -0.1432 7657TIP3 H279546 3.653 10.945 12.760 -0.7821 -1.4551 -0.0313 7658TIP3 OH279547 11.357 8.171 8.902 0.4755 0.3120 -0.0999 7658TIP3 H179548 11.275 8.138 8.866 0.0467 1.1734 0.0446 7658TIP3 H279549 11.423 8.151 8.836 -0.0719 0.7137 -0.7822 7659TIP3 OH279550 0.046 5.397 8.194 0.2925 -0.1660 -0.2573 7659TIP3 H179551 0.131 5.434 8.169 -0.2177 0.0126 -1.7973 7659TIP3 H279552 -0.000 5.384 8.111 -0.9609 -0.8290 0.5180 7660TIP3 OH279553 10.246 7.837 11.478 0.3403 0.3387 -0.4901 7660TIP3 H179554 10.280 7.822 11.390 -0.6398 -0.8572 -0.6939 7660TIP3 H279555 10.296 7.776 11.533 -1.4220 -1.5280 -0.8110 7661TIP3 OH279556 10.937 7.741 3.011 -0.2905 0.5665 -1.0965 7661TIP3 H179557 11.026 7.758 2.983 0.2480 0.2151 0.3097 7661TIP3 H279558 10.882 7.791 2.950 0.9109 1.7332 -1.2619 7662TIP3 OH279559 10.997 0.929 2.011 -0.4201 -0.5841 -0.0586 7662TIP3 H179560 10.903 0.916 2.018 -0.5856 0.8194 0.7078 7662TIP3 H279561 11.031 0.844 1.984 -1.7964 -1.3623 0.5582 7663TIP3 OH279562 0.221 1.327 12.943 -0.0378 -0.0240 0.3027 7663TIP3 H179563 0.140 1.374 12.964 -0.3071 -0.1596 -0.4102 7663TIP3 H279564 0.228 1.332 12.847 2.1073 2.1604 0.4618 7664TIP3 OH279565 3.909 6.026 10.562 -0.1593 -0.3484 0.0609 7664TIP3 H179566 3.881 5.936 10.578 -0.0581 -0.4154 -0.1279 7664TIP3 H279567 3.829 6.071 10.534 0.1044 -0.7984 -1.5277 7665TIP3 OH279568 0.142 3.853 1.527 0.5336 0.0994 0.1876 7665TIP3 H179569 0.192 3.800 1.589 1.9922 1.4023 0.1700 7665TIP3 H279570 0.171 3.942 1.542 -1.9706 0.9847 0.3064 7666TIP3 OH279571 2.129 4.135 3.317 -0.0132 0.3409 -0.8564 7666TIP3 H179572 2.073 4.073 3.270 1.3941 -0.9233 -0.9417 7666TIP3 H279573 2.077 4.164 3.391 -0.8475 -0.6415 -1.0411 7667TIP3 OH279574 8.304 10.966 8.300 0.0498 -0.0548 -0.4016 7667TIP3 H179575 8.268 11.054 8.312 -0.5965 -0.4680 0.9688 7667TIP3 H279576 8.395 10.973 8.329 0.6021 0.5749 -2.1414 7668TIP3 OH279577 8.943 4.310 2.360 -0.1178 0.3383 0.0350 7668TIP3 H179578 8.938 4.298 2.455 -0.0664 1.1280 0.1380 7668TIP3 H279579 8.968 4.223 2.327 -0.0559 0.0759 0.7427 7669TIP3 OH279580 8.610 7.716 11.392 0.1197 -0.2246 -0.1833 7669TIP3 H179581 8.585 7.705 11.300 -1.4145 -0.0269 0.1711 7669TIP3 H279582 8.685 7.659 11.404 0.8654 0.3551 -1.7550 7670TIP3 OH279583 3.106 0.662 9.995 0.4535 0.5368 -0.1687 7670TIP3 H179584 3.094 0.610 9.916 -0.5048 -1.2869 1.0922 7670TIP3 H279585 3.201 0.676 10.000 0.6681 -0.5203 -0.9061 7671TIP3 OH279586 6.234 5.006 1.570 -0.0933 0.7419 -0.0259 7671TIP3 H179587 6.185 5.069 1.622 -0.1527 -0.5410 1.5550 7671TIP3 H279588 6.178 4.928 1.569 -0.2696 0.8272 -2.3751 7672TIP3 OH279589 7.271 1.145 1.721 -0.3423 -0.1873 0.9028 7672TIP3 H179590 7.193 1.173 1.675 0.5773 1.5406 0.3001 7672TIP3 H279591 7.302 1.069 1.671 -0.1896 0.7393 -0.4715 7673TIP3 OH279592 9.936 8.448 12.942 0.5008 0.4872 -0.1245 7673TIP3 H179593 9.848 8.416 12.925 1.1187 -0.6806 -1.3717 7673TIP3 H279594 9.926 8.541 12.961 -1.0104 0.2990 0.0558 7674TIP3 OH279595 8.067 11.662 12.333 -0.0693 0.1457 -0.7360 7674TIP3 H179596 8.120 11.710 12.396 1.7321 -1.2564 -1.0828 7674TIP3 H279597 7.981 11.705 12.335 0.4148 1.1362 1.4561 7675TIP3 OH279598 2.392 8.259 3.550 0.0242 1.0527 -0.1001 7675TIP3 H179599 2.397 8.253 3.454 0.6588 1.7148 -0.1171 7675TIP3 H279600 2.482 8.249 3.579 -0.2668 -0.0238 0.5048 7676TIP3 OH279601 6.978 1.710 4.379 0.4484 -0.0523 -0.2222 7676TIP3 H179602 6.998 1.703 4.472 0.4327 1.3809 -0.1006 7676TIP3 H279603 6.912 1.779 4.372 2.8771 2.3615 -1.5530 7677TIP3 OH279604 1.994 9.187 1.094 0.2883 0.1428 -0.2901 7677TIP3 H179605 1.962 9.102 1.061 0.7188 -0.9508 1.9199 7677TIP3 H279606 1.925 9.249 1.070 -0.8264 -1.1400 -0.5353 7678TIP3 OH279607 10.020 6.586 1.025 -0.0948 -1.0236 0.0035 7678TIP3 H179608 10.089 6.583 1.092 -0.6268 -1.6617 0.5505 7678TIP3 H279609 10.016 6.677 0.998 0.2038 -0.7681 0.7826 7679TIP3 OH279610 6.031 3.263 8.915 -0.4906 0.2351 -0.4665 7679TIP3 H179611 6.012 3.279 8.822 -0.1245 -0.6479 -0.7065 7679TIP3 H279612 6.039 3.168 8.922 -1.3681 0.2210 0.6445 7680TIP3 OH279613 10.590 10.634 11.797 -0.1483 -0.3244 0.7599 7680TIP3 H179614 10.564 10.567 11.735 -0.7279 0.4150 0.1845 7680TIP3 H279615 10.658 10.593 11.851 -0.3162 -1.2731 0.2558 7681TIP3 OH279616 11.346 9.744 0.356 -0.1675 0.5287 0.0188 7681TIP3 H179617 11.345 9.833 0.391 0.0724 0.1476 1.0007 7681TIP3 H279618 11.436 9.714 0.369 -0.1824 0.2279 -0.5377 7682TIP3 OH279619 5.493 9.799 0.031 0.2287 -0.6096 0.1056 7682TIP3 H179620 5.576 9.766 0.063 1.5903 0.0898 -2.4817 7682TIP3 H279621 5.427 9.744 0.075 2.1117 -2.7246 0.4691 7683TIP3 OH279622 6.563 1.657 12.208 -0.0243 -0.6856 -0.2816 7683TIP3 H179623 6.568 1.661 12.112 0.5929 -0.2215 -0.2402 7683TIP3 H279624 6.532 1.569 12.227 0.7278 -1.0977 -0.8876 7684TIP3 OH279625 0.253 9.982 2.000 -0.3208 0.1449 -0.0452 7684TIP3 H179626 0.226 9.966 1.910 -0.8520 1.1136 -0.0698 7684TIP3 H279627 0.200 9.921 2.052 -1.0356 0.5652 -0.2735 7685TIP3 OH279628 0.722 1.591 0.230 0.3344 -0.4581 0.0837 7685TIP3 H179629 0.691 1.681 0.228 -1.4701 -1.0493 -0.5559 7685TIP3 H279630 0.801 1.592 0.177 -1.0427 0.3014 -2.0890 7686TIP3 OH279631 10.450 4.178 3.136 0.0918 -0.1493 0.2016 7686TIP3 H179632 10.372 4.198 3.084 0.8924 0.1766 -0.9172 7686TIP3 H279633 10.460 4.253 3.195 0.8609 0.9640 -1.2739 7687TIP3 OH279634 7.824 11.085 9.124 -0.5761 0.0420 -0.0974 7687TIP3 H179635 7.852 11.063 9.213 -0.5286 -0.4832 -0.2407 7687TIP3 H279636 7.843 11.007 9.073 -0.3449 0.4411 -0.6300 7688TIP3 OH279637 6.819 4.836 9.042 0.1191 -0.7122 -0.4677 7688TIP3 H179638 6.852 4.885 9.118 -1.2954 -0.6986 0.1801 7688TIP3 H279639 6.725 4.856 9.041 -0.4798 -3.2255 -0.3017 7689TIP3 OH279640 9.161 6.052 3.602 0.0838 -0.1592 0.1803 7689TIP3 H179641 9.192 6.058 3.511 -1.3612 1.1561 -0.2883 7689TIP3 H279642 9.084 5.996 3.597 -0.4713 0.5604 0.4277 7690TIP3 OH279643 9.051 3.291 2.256 0.1028 0.0412 0.1240 7690TIP3 H179644 9.134 3.261 2.220 -0.7637 0.0456 -2.0058 7690TIP3 H279645 9.077 3.352 2.326 1.8500 -2.7447 2.0984 7691TIP3 OH279646 10.353 10.737 12.770 0.1237 0.0687 -0.0940 7691TIP3 H179647 10.343 10.677 12.696 -1.5084 -0.1569 0.2532 7691TIP3 H279648 10.435 10.783 12.754 -0.0612 -0.1596 -1.8998 7692TIP3 OH279649 10.489 1.426 2.252 -0.4524 0.0448 -0.6612 7692TIP3 H179650 10.475 1.493 2.185 -0.1849 0.2798 -0.4855 7692TIP3 H279651 10.442 1.349 2.220 -0.1249 0.0808 -1.2387 7693TIP3 OH279652 0.119 10.748 12.973 0.4070 -0.0464 0.4960 7693TIP3 H179653 0.029 10.766 12.944 0.9506 0.3550 -1.0670 7693TIP3 H279654 0.160 10.705 12.898 1.6772 0.2920 0.9673 7694TIP3 OH279655 10.127 9.009 0.090 0.1786 0.0323 -0.4237 7694TIP3 H179656 10.049 9.020 0.035 -0.9754 1.6527 1.3961 7694TIP3 H279657 10.192 9.068 0.052 -0.2184 0.2992 -0.7052 7695TIP3 OH279658 4.115 3.861 2.630 -0.6939 -0.3116 0.1313 7695TIP3 H179659 4.114 3.766 2.646 0.4220 -0.1175 1.6245 7695TIP3 H279660 4.045 3.895 2.685 -0.3611 -0.1692 0.4728 7696TIP3 OH279661 2.721 6.428 1.401 -0.3520 -0.2865 -0.1999 7696TIP3 H179662 2.634 6.450 1.369 -0.2130 0.5848 -0.0257 7696TIP3 H279663 2.713 6.427 1.496 0.0597 0.9679 -0.1261 7697TIP3 OH279664 1.168 3.474 9.000 0.3038 0.4751 0.0715 7697TIP3 H179665 1.099 3.413 9.022 1.3568 -1.1310 -0.8375 7697TIP3 H279666 1.245 3.419 8.984 1.3417 2.0381 -0.6381 7698TIP3 OH279667 0.227 2.222 11.035 0.0802 0.2971 -0.1252 7698TIP3 H179668 0.265 2.158 11.094 0.2358 2.3721 2.1810 7698TIP3 H279669 0.133 2.219 11.053 0.1616 1.1511 0.4991 7699TIP3 OH279670 11.209 5.599 13.048 -0.0984 0.0605 -0.3278 7699TIP3 H179671 11.158 5.653 13.109 -0.4513 0.0594 -0.6197 7699TIP3 H279672 11.230 5.658 12.976 -0.8580 -0.3033 -0.8536 7700TIP3 OH279673 11.286 6.477 12.954 -0.1180 -0.2410 0.0860 7700TIP3 H179674 11.326 6.430 12.881 -1.0069 0.1350 -0.6607 7700TIP3 H279675 11.335 6.448 13.031 0.7472 -0.7417 -0.6373 7701TIP3 OH279676 7.034 5.792 8.424 -0.2134 -0.1267 0.1844 7701TIP3 H179677 6.965 5.843 8.382 -0.8036 -1.6111 -0.7146 7701TIP3 H279678 7.109 5.852 8.427 -0.8571 0.7695 -0.8929 7702TIP3 OH279679 2.775 10.758 5.010 -0.1166 0.1713 -0.3728 7702TIP3 H179680 2.850 10.719 5.054 0.6566 -0.3439 -2.0742 7702TIP3 H279681 2.716 10.684 4.993 0.2636 0.0977 -1.4664 7703TIP3 OH279682 3.286 3.733 2.103 0.8898 -0.2285 0.1242 7703TIP3 H179683 3.353 3.666 2.087 1.4800 0.1054 1.0454 7703TIP3 H279684 3.233 3.697 2.175 2.0338 0.8070 1.5616 7704TIP3 OH279685 0.838 11.520 0.666 -0.4778 -0.3174 0.0496 7704TIP3 H179686 0.782 11.526 0.588 1.9887 0.7206 -1.7618 7704TIP3 H279687 0.873 11.431 0.663 -0.9259 -0.5134 0.4186 7705TIP3 OH279688 5.322 11.245 10.503 0.5749 0.0826 0.0524 7705TIP3 H179689 5.253 11.194 10.547 -1.7838 1.4950 -1.7319 7705TIP3 H279690 5.315 11.220 10.411 2.8815 -0.1208 -0.1156 7706TIP3 OH279691 6.797 6.920 9.511 -0.2898 0.4587 -0.0071 7706TIP3 H179692 6.764 6.912 9.600 2.6532 0.4565 1.1807 7706TIP3 H279693 6.789 7.013 9.491 0.5579 0.7557 0.9481 7707TIP3 OH279694 10.958 0.316 2.912 0.1557 -0.3281 -0.0726 7707TIP3 H179695 11.048 0.293 2.893 0.3073 -1.1327 1.4480 7707TIP3 H279696 10.962 0.368 2.992 -0.8455 -2.2628 1.3323 7708TIP3 OH279697 1.400 10.861 0.029 -0.4296 0.5552 -0.0262 7708TIP3 H179698 1.483 10.816 0.011 -0.2317 1.0554 -0.4004 7708TIP3 H279699 1.354 10.803 0.090 0.0441 0.1038 -0.0868 7709TIP3 OH279700 0.925 0.101 4.447 -0.2546 0.4010 -0.5489 7709TIP3 H179701 1.007 0.120 4.402 -1.1892 1.6357 -1.8269 7709TIP3 H279702 0.940 0.127 4.538 0.9071 0.1155 -0.6441 7710TIP3 OH279703 3.521 3.050 2.859 0.0147 0.1708 0.1867 7710TIP3 H179704 3.482 3.072 2.944 -2.3357 2.0395 -1.2407 7710TIP3 H279705 3.583 3.120 2.842 0.7561 -0.3975 0.4627 7711TIP3 OH279706 6.669 2.652 9.761 -0.1904 0.1478 -0.5094 7711TIP3 H179707 6.634 2.564 9.746 1.1523 -1.1869 3.1197 7711TIP3 H279708 6.593 2.709 9.762 -1.1515 -1.0015 -2.3821 7712TIP3 OH279709 11.714 1.645 9.336 -0.1308 -0.9936 0.0902 7712TIP3 H179710 11.660 1.689 9.271 0.8945 0.5495 0.2276 7712TIP3 H279711 11.791 1.615 9.287 -0.0165 -1.0906 0.3240 7713TIP3 OH279712 9.761 5.934 11.151 0.6577 -0.2260 0.2492 7713TIP3 H179713 9.705 5.898 11.220 0.4548 -0.2791 0.0585 7713TIP3 H279714 9.700 5.953 11.079 0.8248 0.1127 0.1982 7714TIP3 OH279715 10.045 1.736 9.513 -0.5947 -0.5201 0.4877 7714TIP3 H179716 9.956 1.755 9.482 -0.4244 1.8040 1.2057 7714TIP3 H279717 10.100 1.747 9.436 -0.9419 -2.8943 -0.1903 7715TIP3 OH279718 1.245 0.547 1.968 0.6144 -0.2979 -0.9677 7715TIP3 H179719 1.284 0.633 1.950 0.1397 0.1391 0.0066 7715TIP3 H279720 1.152 0.564 1.978 0.3616 -1.1035 -1.7828 7716TIP3 OH279721 2.764 5.339 3.406 0.5667 -0.0469 -0.4467 7716TIP3 H179722 2.773 5.424 3.449 0.4842 -1.5297 2.7747 7716TIP3 H279723 2.678 5.343 3.363 -0.8401 0.5484 2.1943 7717TIP3 OH279724 10.467 8.886 10.820 -0.3394 0.4005 -0.3613 7717TIP3 H179725 10.508 8.905 10.905 2.4519 -0.5925 -1.3653 7717TIP3 H279726 10.524 8.928 10.756 -1.4066 -0.3446 -1.8626 7718TIP3 OH279727 8.241 7.891 2.177 -0.1931 0.0050 0.5616 7718TIP3 H179728 8.274 7.923 2.261 1.0727 1.5137 -0.4616 7718TIP3 H279729 8.262 7.960 2.115 2.1199 -2.4645 -1.6538 7719TIP3 OH279730 9.998 8.618 12.019 -0.8231 -0.3823 0.1052 7719TIP3 H179731 9.963 8.530 12.035 0.1653 -0.6004 1.2178 7719TIP3 H279732 9.944 8.653 11.949 -1.6580 -1.6342 0.0938 7720TIP3 OH279733 6.084 7.290 4.991 0.3011 -0.1340 0.6378 7720TIP3 H179734 6.142 7.349 4.944 -0.3429 -0.6620 -0.8900 7720TIP3 H279735 6.006 7.342 5.009 -0.0368 -0.3185 -0.2105 7721TIP3 OH279736 1.903 4.403 5.203 0.0817 0.0837 -0.6670 7721TIP3 H179737 1.926 4.310 5.201 -0.2145 -0.1651 2.3594 7721TIP3 H279738 1.861 4.419 5.119 1.5238 -2.1068 -1.9215 7722TIP3 OH279739 1.898 5.081 1.451 -0.1514 0.2234 0.3881 7722TIP3 H179740 1.816 5.071 1.499 0.2249 0.0855 1.0140 7722TIP3 H279741 1.878 5.145 1.382 -0.1938 1.9856 1.9568 7723TIP3 OH279742 6.362 5.131 8.107 -0.0447 0.7451 0.0582 7723TIP3 H179743 6.393 5.213 8.147 -0.4338 1.0556 -0.2693 7723TIP3 H279744 6.440 5.076 8.103 0.1635 0.9925 0.5419 7724TIP3 OH279745 4.490 11.268 10.406 -0.1468 -0.2109 0.5428 7724TIP3 H179746 4.520 11.238 10.492 -0.7201 -0.6258 0.6058 7724TIP3 H279747 4.450 11.190 10.367 -1.1975 0.3334 0.4925 7725TIP3 OH279748 1.391 3.651 3.476 0.3565 0.3425 -0.1211 7725TIP3 H179749 1.382 3.600 3.396 0.4680 0.8995 -0.4897 7725TIP3 H279750 1.301 3.675 3.499 0.2587 -0.3640 0.2911 7726TIP3 OH279751 7.662 8.406 9.788 -0.1045 -0.7085 -0.5915 7726TIP3 H179752 7.690 8.345 9.719 1.3512 0.0603 -0.7248 7726TIP3 H279753 7.673 8.493 9.748 -1.1145 -0.3032 -0.0316 7727TIP3 OH279754 0.673 5.594 9.026 0.0135 -0.4002 -0.2570 7727TIP3 H179755 0.683 5.584 8.931 1.1726 -0.0990 -0.1808 7727TIP3 H279756 0.671 5.688 9.040 -1.8059 -0.4339 -0.1188 7728TIP3 OH279757 7.122 11.459 9.439 0.0257 0.3588 -0.0777 7728TIP3 H179758 7.126 11.493 9.528 1.9446 0.5786 -0.1875 7728TIP3 H279759 7.071 11.524 9.390 -1.1260 0.1796 0.8681 7729TIP3 OH279760 5.671 9.027 0.502 -0.0887 -0.1590 -0.6078 7729TIP3 H179761 5.665 9.045 0.409 -1.8849 0.3258 -0.4391 7729TIP3 H279762 5.759 8.991 0.515 0.6255 0.9169 -2.2649 7730TIP3 OH279763 2.780 4.900 2.245 -0.2410 0.0309 -0.3995 7730TIP3 H179764 2.808 4.953 2.320 -0.8134 0.8917 -0.7822 7730TIP3 H279765 2.690 4.874 2.266 -0.1111 -0.4484 -0.4137 7731TIP3 OH279766 10.675 3.040 1.980 0.3728 -0.1424 0.5651 7731TIP3 H179767 10.592 3.024 2.027 0.3639 0.8654 0.9270 7731TIP3 H279768 10.741 2.994 2.032 0.0856 -0.6572 0.4744 7732TIP3 OH279769 3.035 5.984 2.778 -0.4785 0.0239 -0.4253 7732TIP3 H179770 3.047 5.893 2.806 -0.2491 -0.1677 -1.1126 7732TIP3 H279771 2.956 5.982 2.723 -2.0928 0.7563 1.7551 7733TIP3 OH279772 0.932 2.031 3.742 -0.0543 -0.5587 0.0747 7733TIP3 H179773 0.937 2.019 3.836 -2.2895 -3.1012 -0.0239 7733TIP3 H279774 1.017 2.067 3.717 0.4554 0.5490 3.0469 7734TIP3 OH279775 4.283 8.464 9.914 0.6638 0.0849 0.0730 7734TIP3 H179776 4.315 8.528 9.851 0.8134 -0.8802 -0.8715 7734TIP3 H279777 4.361 8.413 9.937 0.5281 0.1695 0.7308 7735TIP3 OH279778 7.106 1.678 12.540 -0.2080 -0.0223 -0.0912 7735TIP3 H179779 7.069 1.751 12.491 0.3154 0.2994 -0.0084 7735TIP3 H279780 7.094 1.701 12.632 -2.0083 -1.0327 -0.0214 7736TIP3 OH279781 4.279 10.143 2.667 0.5221 0.0416 -0.0224 7736TIP3 H179782 4.191 10.106 2.680 1.5266 -1.9929 1.7378 7736TIP3 H279783 4.334 10.067 2.646 1.8831 1.2723 -1.1012 7737TIP3 OH279784 5.254 6.411 2.158 0.3507 -0.7726 0.5343 7737TIP3 H179785 5.227 6.488 2.208 1.3253 1.2814 -1.8819 7737TIP3 H279786 5.331 6.377 2.205 0.8954 0.7331 0.7723 7738TIP3 OH279787 6.160 4.060 12.830 -0.1904 -0.3302 0.4947 7738TIP3 H179788 6.111 4.127 12.782 1.7236 0.0121 -1.1027 7738TIP3 H279789 6.093 3.997 12.858 -1.7190 0.9320 -0.1466 7739TIP3 OH279790 2.201 3.801 9.048 0.1759 -0.4150 0.0784 7739TIP3 H179791 2.158 3.721 9.017 1.4360 -1.1045 0.0534 7739TIP3 H279792 2.229 3.846 8.969 -1.1995 0.4660 0.0567 7740TIP3 OH279793 11.221 8.010 12.447 -0.3592 -0.1006 -0.2800 7740TIP3 H179794 11.203 8.097 12.411 -1.0032 -0.2304 -0.2701 7740TIP3 H279795 11.163 7.951 12.399 1.9398 -0.9566 -2.1992 7741TIP3 OH279796 9.963 11.021 1.330 1.0232 -0.6534 0.1645 7741TIP3 H179797 9.957 10.929 1.303 1.2315 -0.8932 0.9073 7741TIP3 H279798 10.047 11.028 1.375 1.1636 -0.0149 -0.1837 7742TIP3 OH279799 9.467 5.013 8.408 -0.0470 -0.0310 0.6230 7742TIP3 H179800 9.478 4.985 8.498 0.3302 -0.6536 0.3874 7742TIP3 H279801 9.404 5.085 8.413 -1.6828 -1.4407 1.1572 7743TIP3 OH279802 8.969 1.187 12.663 0.1875 0.3118 -0.4319 7743TIP3 H179803 8.997 1.147 12.580 -0.9394 -1.4052 -0.0347 7743TIP3 H279804 8.878 1.212 12.647 0.2421 0.7963 0.0074 7744TIP3 OH279805 4.274 11.673 0.807 0.4754 -0.3594 1.0079 7744TIP3 H179806 4.256 11.621 0.729 -0.3831 -0.7039 1.4343 7744TIP3 H279807 4.316 11.612 0.867 2.3737 0.2193 0.3572 7745TIP3 OH279808 8.418 8.498 4.301 -0.1236 -0.1893 0.1815 7745TIP3 H179809 8.371 8.435 4.355 -0.1365 -0.7106 -0.4276 7745TIP3 H279810 8.399 8.472 4.211 0.5351 0.1869 -0.0769 7746TIP3 OH279811 8.317 3.221 1.680 0.3325 0.5401 0.1988 7746TIP3 H179812 8.407 3.188 1.671 -0.2457 -1.1755 0.3869 7746TIP3 H279813 8.287 3.189 1.764 -0.9680 -0.2090 -0.5201 7747TIP3 OH279814 1.960 0.804 10.701 -0.3387 -0.3380 -0.4313 7747TIP3 H179815 1.998 0.716 10.695 -0.5320 -0.3738 -1.2065 7747TIP3 H279816 1.985 0.835 10.788 1.6041 -0.2947 -0.9746 7748TIP3 OH279817 5.645 6.443 10.429 0.5774 -0.3361 -0.1445 7748TIP3 H179818 5.679 6.391 10.356 0.3630 -0.7110 0.0181 7748TIP3 H279819 5.557 6.407 10.444 -0.0181 0.7937 -0.7444 7749TIP3 OH279820 7.034 9.157 4.615 -0.0541 0.0367 -0.4772 7749TIP3 H179821 7.024 9.131 4.706 -1.2345 0.1335 -0.5588 7749TIP3 H279822 7.103 9.100 4.581 0.1731 -0.2218 0.3862 7750TIP3 OH279823 2.596 8.735 11.887 -0.2966 -0.0743 -0.1876 7750TIP3 H179824 2.678 8.775 11.917 -0.5959 0.9446 -0.6780 7750TIP3 H279825 2.622 8.677 11.816 0.1165 -0.5663 0.3568 7751TIP3 OH279826 0.637 0.517 9.672 0.3884 0.0910 0.3574 7751TIP3 H179827 0.669 0.583 9.610 -0.6704 0.0625 -0.2420 7751TIP3 H279828 0.603 0.447 9.617 0.7365 -0.5787 0.9892 7752TIP3 OH279829 5.031 2.701 12.999 -0.0069 -0.3577 0.1826 7752TIP3 H179830 5.123 2.703 12.974 -0.8642 -0.0673 -3.4328 7752TIP3 H279831 4.997 2.785 12.971 -1.3857 -0.3729 1.6688 7753TIP3 OH279832 8.894 0.465 1.588 0.3983 -0.1132 0.7356 7753TIP3 H179833 8.974 0.517 1.599 0.4760 -0.5245 2.4421 7753TIP3 H279834 8.834 0.501 1.653 -1.5408 1.4504 -1.7560 7754TIP3 OH279835 6.032 4.471 1.960 0.0667 -0.1461 0.0001 7754TIP3 H179836 6.048 4.535 2.030 -0.8248 0.8681 -0.7021 7754TIP3 H279837 6.024 4.388 2.007 1.6646 0.1631 0.8919 7755TIP3 OH279838 0.115 4.039 9.816 0.6583 0.4333 -0.5356 7755TIP3 H179839 0.076 4.084 9.742 0.1624 3.3437 1.3221 7755TIP3 H279840 0.162 4.107 9.864 1.0196 -1.3093 1.7984 7756TIP3 OH279841 9.776 3.266 3.331 -0.0051 -0.1728 0.4635 7756TIP3 H179842 9.822 3.186 3.307 -1.8118 -0.8549 -0.9621 7756TIP3 H279843 9.701 3.236 3.382 -1.4594 0.4100 -1.2142 7757TIP3 OH279844 2.223 10.326 8.904 -0.2477 -0.4938 0.0801 7757TIP3 H179845 2.148 10.281 8.865 -0.3176 0.1461 -0.5373 7757TIP3 H279846 2.269 10.365 8.830 0.9395 -1.2158 0.4002 7758TIP3 OH279847 1.464 11.359 11.108 0.0717 -0.5043 0.5060 7758TIP3 H179848 1.427 11.423 11.169 -0.4885 -0.1436 -0.1972 7758TIP3 H279849 1.419 11.277 11.129 -1.6962 0.0720 -0.7873 7759TIP3 OH279850 11.184 2.599 0.167 0.2368 0.0145 0.4965 7759TIP3 H179851 11.269 2.641 0.149 -0.1004 1.2381 1.5909 7759TIP3 H279852 11.127 2.630 0.097 0.4402 -0.0251 0.3109 7760TIP3 OH279853 0.252 10.417 3.057 -0.3443 -0.0030 0.2718 7760TIP3 H179854 0.291 10.357 3.121 1.0916 0.3590 -0.2256 7760TIP3 H279855 0.169 10.376 3.034 0.2920 -1.4732 0.4598 7761TIP3 OH279856 0.333 11.019 4.309 0.6479 0.2998 -0.1066 7761TIP3 H179857 0.246 11.057 4.302 0.7694 0.7953 0.9646 7761TIP3 H279858 0.390 11.082 4.265 0.6925 0.8267 0.6864 7762TIP3 OH279859 7.580 1.121 9.318 0.4579 -0.2009 0.2850 7762TIP3 H179860 7.576 1.119 9.413 1.4171 0.9758 0.3771 7762TIP3 H279861 7.590 1.214 9.296 1.9429 -0.5819 -0.8661 7763TIP3 OH279862 7.421 9.655 0.148 0.1485 0.4856 -0.3984 7763TIP3 H179863 7.343 9.640 0.201 -0.3203 1.2251 -0.8478 7763TIP3 H279864 7.438 9.571 0.106 0.6706 -0.1789 1.0722 7764TIP3 OH279865 5.557 6.855 12.255 0.1596 0.1377 0.1314 7764TIP3 H179866 5.584 6.940 12.291 -2.6964 1.7675 -1.1634 7764TIP3 H279867 5.534 6.874 12.164 -1.0219 -1.9175 -0.0593 7765TIP3 OH279868 11.645 1.274 0.146 -0.0827 0.7769 0.0320 7765TIP3 H179869 11.703 1.327 0.092 0.8196 1.0948 1.2739 7765TIP3 H279870 11.611 1.335 0.211 -1.5733 0.5235 -0.4721 7766TIP3 OH279871 6.664 3.497 13.025 -0.1190 0.6331 -0.2915 7766TIP3 H179872 6.654 3.497 13.121 0.8139 -0.3365 -0.1832 7766TIP3 H279873 6.758 3.506 13.011 -0.2955 1.3002 -1.1444 7767TIP3 OH279874 0.255 6.264 12.589 -0.2620 0.4226 -0.6015 7767TIP3 H179875 0.192 6.275 12.518 0.4072 -0.3604 -1.3338 7767TIP3 H279876 0.311 6.192 12.561 -1.4972 -1.6656 1.8446 7768TIP3 OH279877 8.337 3.745 10.859 0.1154 -0.1036 -0.6476 7768TIP3 H179878 8.276 3.675 10.882 0.4245 -0.4519 -0.8775 7768TIP3 H279879 8.287 3.802 10.800 -0.4928 0.4762 0.4010 7769TIP3 OH279880 1.771 11.174 4.685 0.3611 -0.1965 0.0604 7769TIP3 H179881 1.710 11.156 4.757 0.0113 -0.0478 -0.1915 7769TIP3 H279882 1.783 11.269 4.687 2.1713 -0.4075 1.3614 7770TIP3 OH279883 4.824 10.539 11.064 -0.2832 0.2884 0.0161 7770TIP3 H179884 4.910 10.524 11.024 -1.0173 -1.1828 -1.0881 7770TIP3 H279885 4.793 10.620 11.024 -1.0518 -1.2120 -2.6295 7771TIP3 OH279886 9.556 5.815 12.785 -0.0631 0.2782 0.1977 7771TIP3 H179887 9.579 5.822 12.878 -0.2439 -1.8017 0.4337 7771TIP3 H279888 9.535 5.723 12.772 0.2548 0.4615 -1.9972 7772TIP3 OH279889 8.992 8.435 1.270 -0.7241 -0.3652 0.5185 7772TIP3 H179890 8.935 8.359 1.261 -0.7305 -0.8707 3.5680 7772TIP3 H279891 8.953 8.485 1.341 1.3156 0.5055 1.0993 7773TIP3 OH279892 0.300 0.975 1.658 -0.0750 0.4066 -0.0441 7773TIP3 H179893 0.301 0.883 1.681 -1.8523 1.0080 2.8918 7773TIP3 H279894 0.330 0.977 1.567 1.4995 -2.8536 0.2641 7774TIP3 OH279895 11.664 5.225 3.921 0.1438 -0.4224 0.2784 7774TIP3 H179896 11.652 5.134 3.891 -2.4078 0.7819 -3.0478 7774TIP3 H279897 11.575 5.255 3.942 0.2425 2.3324 -2.5536 7775TIP3 OH279898 3.522 6.405 1.646 -0.0601 -0.1765 0.1051 7775TIP3 H179899 3.460 6.448 1.587 -0.4837 -1.4165 -0.3756 7775TIP3 H279900 3.492 6.314 1.650 2.3867 -1.1128 -1.0481 7776TIP3 OH279901 9.640 8.482 13.057 1.1580 0.1680 -0.4146 7776TIP3 H179902 9.642 8.558 12.998 -0.5441 0.0174 -0.7191 7776TIP3 H279903 9.619 8.408 13.000 2.0531 -0.4192 0.0008 7777TIP3 OH279904 5.336 0.855 11.570 0.0325 0.5552 0.3105 7777TIP3 H179905 5.360 0.948 11.562 -0.0850 0.6092 0.5790 7777TIP3 H279906 5.414 0.813 11.604 0.8884 0.1480 -2.0223 7778TIP3 OH279907 2.005 10.733 0.605 0.4048 0.7868 -0.2891 7778TIP3 H179908 2.056 10.662 0.643 -0.1887 0.6055 0.1771 7778TIP3 H279909 1.942 10.689 0.548 -0.7763 0.8320 0.9331 7779TIP3 OH279910 10.352 0.630 0.056 -0.2226 0.7431 0.6487 7779TIP3 H179911 10.387 0.548 0.089 0.2354 0.7814 0.2620 7779TIP3 H279912 10.349 0.619 -0.039 -1.8505 0.5052 0.6965 7780TIP3 OH279913 0.992 2.332 3.101 0.1914 -0.1446 -0.3018 7780TIP3 H179914 0.933 2.306 3.171 -0.0813 -0.3188 -0.5940 7780TIP3 H279915 0.936 2.376 3.037 0.1675 -1.2416 -1.0819 7781TIP3 OH279916 4.514 9.310 2.572 -0.3790 -0.3891 0.1472 7781TIP3 H179917 4.605 9.283 2.559 0.2780 1.6517 0.2518 7781TIP3 H279918 4.506 9.320 2.667 -1.1590 -1.9025 0.2758 7782TIP3 OH279919 1.809 1.567 1.154 0.1810 -0.3130 -0.2521 7782TIP3 H179920 1.859 1.556 1.235 -0.1783 -0.3716 -0.0335 7782TIP3 H279921 1.780 1.658 1.157 -1.9845 -0.9603 0.9681 7783TIP3 OH279922 10.112 10.744 11.124 0.3636 -0.2764 0.2420 7783TIP3 H179923 10.181 10.809 11.117 -0.2483 0.3007 -0.6792 7783TIP3 H279924 10.157 10.660 11.117 0.9078 0.0987 -1.0493 7784TIP3 OH279925 2.842 2.738 10.087 0.0225 -0.4489 0.5955 7784TIP3 H179926 2.885 2.778 10.163 -1.0230 3.2863 -0.5595 7784TIP3 H279927 2.749 2.750 10.103 -0.2187 0.2133 -1.1457 7785TIP3 OH279928 5.875 0.098 10.822 0.2683 -0.0226 0.4152 7785TIP3 H179929 5.857 0.010 10.790 -1.3312 0.0096 1.1225 7785TIP3 H279930 5.954 0.125 10.776 -1.0272 -0.5669 -2.3073 7786TIP3 OH279931 10.546 5.318 3.325 -0.3507 -0.0509 -0.0933 7786TIP3 H179932 10.497 5.259 3.382 -1.0995 1.3590 0.7898 7786TIP3 H279933 10.498 5.401 3.329 1.8663 1.2896 0.5240 7787TIP3 OH279934 5.492 9.412 12.526 -0.1427 0.1292 0.1601 7787TIP3 H179935 5.531 9.492 12.560 -1.5637 1.6810 -1.6209 7787TIP3 H279936 5.399 9.431 12.522 -0.6162 -1.9327 0.4113 7788TIP3 OH279937 1.614 0.293 11.606 0.8879 -0.1518 -0.9348 7788TIP3 H179938 1.569 0.209 11.595 -1.9924 0.8989 1.2763 7788TIP3 H279939 1.552 0.358 11.571 1.3597 1.2684 0.7293 7789TIP3 OH279940 3.043 9.573 8.844 0.7077 0.7973 -0.0530 7789TIP3 H179941 3.006 9.494 8.805 2.5286 -1.5566 2.6128 7789TIP3 H279942 3.117 9.596 8.786 2.0731 -1.3791 0.6927 7790TIP3 OH279943 2.806 1.640 4.920 0.4609 -0.3634 0.1977 7790TIP3 H179944 2.859 1.708 4.878 0.6111 -0.5745 0.0481 7790TIP3 H279945 2.863 1.604 4.988 0.7016 -0.9593 -0.3151 7791TIP3 OH279946 4.330 6.969 10.702 -0.1521 0.4336 -0.3658 7791TIP3 H179947 4.301 7.033 10.767 -0.1772 0.0715 -0.0129 7791TIP3 H279948 4.340 7.019 10.621 -3.2282 0.3097 -0.9318 7792TIP3 OH279949 7.025 3.734 2.559 0.6938 -1.0157 -0.4581 7792TIP3 H179950 7.098 3.675 2.540 -0.8468 -2.9323 -0.7580 7792TIP3 H279951 6.959 3.712 2.493 -0.0487 0.8946 -0.4027 7793TIP3 OH279952 8.517 8.812 12.973 -1.2362 0.2844 -0.0061 7793TIP3 H179953 8.461 8.747 12.929 -2.2983 0.5546 0.9195 7793TIP3 H279954 8.604 8.773 12.971 -1.5818 -0.4841 -0.8118 7794TIP3 OH279955 4.229 8.890 12.783 -0.5588 -0.3927 -0.5005 7794TIP3 H179956 4.236 8.933 12.868 -1.2874 0.8253 -1.0202 7794TIP3 H279957 4.250 8.798 12.800 1.1064 0.1527 0.6521 7795TIP3 OH279958 6.088 8.070 9.079 -0.3633 -0.1630 0.1056 7795TIP3 H179959 5.995 8.054 9.096 -0.1867 -0.6244 0.7027 7795TIP3 H279960 6.106 8.024 8.997 -0.2579 -1.6490 0.9283 7796TIP3 OH279961 6.506 8.844 2.221 0.1402 0.4593 0.3706 7796TIP3 H179962 6.574 8.870 2.159 0.9818 -0.4590 0.8956 7796TIP3 H279963 6.523 8.897 2.299 -0.0052 0.5263 0.3578 7797TIP3 OH279964 10.271 1.428 2.427 -0.6187 -0.4492 -1.1336 7797TIP3 H179965 10.358 1.446 2.391 -1.0543 1.4731 -1.3440 7797TIP3 H279966 10.271 1.334 2.446 2.1411 -0.1926 0.6107 7798TIP3 OH279967 7.517 11.076 11.946 0.4448 -0.0383 -0.2848 7798TIP3 H179968 7.612 11.084 11.937 0.6138 -0.3248 1.0404 7798TIP3 H279969 7.487 11.166 11.962 0.6936 -0.1309 0.8120 7799TIP3 OH279970 0.419 10.492 12.144 -0.2746 -0.1836 -0.6424 7799TIP3 H179971 0.336 10.469 12.185 -1.5530 -2.2033 -3.9757 7799TIP3 H279972 0.441 10.578 12.179 -3.0636 -0.1758 1.3500 7800TIP3 OH279973 6.250 11.630 4.478 0.3959 -0.0672 0.1557 7800TIP3 H179974 6.155 11.622 4.476 0.2718 0.8307 1.0652 7800TIP3 H279975 6.283 11.556 4.428 -0.7560 -1.2330 1.0652 7801TIP3 OH279976 4.186 8.086 8.351 0.0537 0.7528 0.1197 7801TIP3 H179977 4.217 8.168 8.313 2.2483 0.3652 0.9181 7801TIP3 H279978 4.250 8.020 8.322 -1.8539 -0.7902 -0.8211 7802TIP3 OH279979 7.074 0.383 1.429 -0.2095 0.0157 -0.3648 7802TIP3 H179980 7.024 0.461 1.453 0.0706 0.5192 -1.3459 7802TIP3 H279981 7.142 0.416 1.370 1.6363 -0.5563 1.3376 7803TIP3 OH279982 6.491 1.287 12.000 -0.1853 0.5587 -0.5439 7803TIP3 H179983 6.520 1.346 12.070 0.7689 1.1838 -1.4466 7803TIP3 H279984 6.411 1.247 12.035 0.7283 0.1955 1.2636 7804TIP3 OH279985 8.674 0.630 0.536 0.2348 -0.4644 -0.8910 7804TIP3 H179986 8.729 0.600 0.609 1.3227 1.4065 -0.8609 7804TIP3 H279987 8.732 0.627 0.460 -0.1611 -0.1843 -1.2074 7805TIP3 OH279988 6.128 2.690 4.183 -0.2577 0.6688 -0.0685 7805TIP3 H179989 6.168 2.608 4.155 -1.3039 -0.2551 1.0184 7805TIP3 H279990 6.079 2.720 4.107 -0.3928 -0.0695 -0.2836 7806TIP3 OH279991 2.000 7.645 4.071 -0.1688 -0.2276 -0.3149 7806TIP3 H179992 2.030 7.698 3.997 -2.6119 -0.0754 -1.3089 7806TIP3 H279993 1.980 7.708 4.140 -1.1319 -0.0058 -0.7759 7807TIP3 OH279994 8.058 0.096 2.887 -0.7084 0.6537 -0.1361 7807TIP3 H179995 8.079 0.018 2.939 -0.9392 1.3659 1.0507 7807TIP3 H279996 8.042 0.061 2.799 -0.3414 -0.5846 0.2564 7808TIP3 OH279997 9.932 5.699 0.874 -0.0582 -0.2354 -0.3761 7808TIP3 H179998 10.005 5.639 0.858 -0.2014 -0.2654 -0.9182 7808TIP3 H279999 9.933 5.758 0.799 -0.2805 0.0844 -0.1310 7809TIP3 OH280000 0.168 3.124 11.557 -0.5202 -0.0177 0.1418 7809TIP3 H180001 0.241 3.107 11.497 0.4441 1.8225 0.7198 7809TIP3 H280002 0.206 3.116 11.644 -1.1434 0.4194 0.4654 7810TIP3 OH280003 10.761 2.181 1.986 -0.8072 0.8729 0.2601 7810TIP3 H180004 10.846 2.141 1.967 -1.1384 0.2959 -0.0683 7810TIP3 H280005 10.780 2.251 2.048 0.0830 1.6079 -0.8037 7811TIP3 OH280006 5.527 3.834 12.413 -0.3704 -0.1495 -0.2710 7811TIP3 H180007 5.600 3.881 12.453 0.7482 0.7610 -3.0892 7811TIP3 H280008 5.479 3.902 12.364 -1.4453 -1.2066 -0.7387 7812TIP3 OH280009 1.113 8.920 1.343 0.7760 -0.0361 0.6883 7812TIP3 H180010 1.030 8.877 1.365 -0.5910 1.2878 -1.5038 7812TIP3 H280011 1.100 9.012 1.368 1.3463 0.3027 -0.2307 7813TIP3 OH280012 0.357 0.937 13.042 -0.1684 -0.3877 -0.1285 7813TIP3 H180013 0.400 0.943 13.127 0.9183 -0.2582 -0.6625 7813TIP3 H280014 0.300 1.013 13.037 1.8941 1.2099 -0.6374 7814TIP3 OH280015 5.275 6.768 10.649 0.1302 -0.0574 -0.5665 7814TIP3 H180016 5.262 6.795 10.739 -2.7391 -0.1773 -0.8548 7814TIP3 H280017 5.363 6.729 10.648 0.0357 -0.5691 2.2896 7815TIP3 OH280018 8.053 9.697 9.604 -0.1837 0.3355 0.0965 7815TIP3 H180019 8.058 9.662 9.515 -1.0934 -0.3124 0.2852 7815TIP3 H280020 8.118 9.647 9.653 -1.3376 -0.9775 0.3184 7816TIP3 OH280021 1.825 1.191 5.000 -0.6132 -0.3414 -0.0892 7816TIP3 H180022 1.912 1.227 5.019 -0.3742 -0.4600 -0.9097 7816TIP3 H280023 1.764 1.254 5.039 -0.1748 0.2931 -0.3994 7817TIP3 OH280024 4.014 3.051 3.075 0.3729 -0.8666 -0.4288 7817TIP3 H180025 4.024 3.086 3.164 -1.4579 0.3212 -0.6136 7817TIP3 H280026 4.079 3.099 3.023 -1.4937 1.8442 -0.5027 7818TIP3 OH280027 3.734 4.552 11.410 0.1472 -0.2265 0.1374 7818TIP3 H180028 3.654 4.598 11.382 0.8156 0.4989 -0.6420 7818TIP3 H280029 3.719 4.461 11.386 -0.5103 -0.1194 0.1266 7819TIP3 OH280030 7.195 6.481 9.924 0.9960 0.0869 -0.2879 7819TIP3 H180031 7.163 6.566 9.895 0.5184 -0.3763 -1.1689 7819TIP3 H280032 7.124 6.445 9.978 0.5339 -0.3932 -1.1861 7820TIP3 OH280033 4.817 5.529 1.398 -0.4985 -0.5556 -0.5885 7820TIP3 H180034 4.868 5.453 1.426 0.1136 0.2294 0.5142 7820TIP3 H280035 4.875 5.575 1.337 -0.3641 -0.3067 -0.2746 7821TIP3 OH280036 3.078 5.911 13.148 0.3229 -0.1351 0.1529 7821TIP3 H180037 3.140 5.860 13.200 1.8761 0.5580 -0.9473 7821TIP3 H280038 3.073 5.865 13.064 0.0923 0.3515 -0.1032 7822TIP3 OH280039 2.407 2.075 11.093 -0.9892 0.6602 0.2270 7822TIP3 H180040 2.488 2.026 11.089 -0.4507 1.4123 1.2734 7822TIP3 H280041 2.343 2.020 11.049 -0.2424 -0.6178 0.6776 7823TIP3 OH280042 11.696 5.504 11.875 0.0735 0.3456 -0.7256 7823TIP3 H180043 11.659 5.513 11.787 -2.6947 1.3809 0.4282 7823TIP3 H280044 11.619 5.495 11.932 1.7561 0.2620 1.6519 7824TIP3 OH280045 2.756 9.495 1.506 -0.1164 0.2176 -0.3041 7824TIP3 H180046 2.695 9.422 1.493 -1.1961 1.0948 -0.2229 7824TIP3 H280047 2.842 9.456 1.490 -0.7585 -0.7847 -1.5287 7825TIP3 OH280048 7.100 11.363 11.203 0.0131 0.5579 0.2714 7825TIP3 H180049 7.089 11.342 11.295 1.3106 1.0298 0.5426 7825TIP3 H280050 7.175 11.311 11.175 -0.3415 0.4503 -0.5197 7826TIP3 OH280051 1.458 7.746 10.662 0.2652 -0.1241 0.3000 7826TIP3 H180052 1.524 7.794 10.712 0.6799 -0.8612 0.4744 7826TIP3 H280053 1.377 7.796 10.675 0.8752 1.0977 -0.3484 7827TIP3 OH280054 0.596 1.747 9.715 -0.1832 -0.2628 0.0126 7827TIP3 H180055 0.536 1.680 9.681 -0.9472 -0.2177 1.2159 7827TIP3 H280056 0.540 1.820 9.739 0.3782 -0.0877 0.8448 7828TIP3 OH280057 2.968 3.002 11.044 0.6798 0.4042 0.1951 7828TIP3 H180058 2.999 3.086 11.011 0.8003 0.6029 0.8156 7828TIP3 H280059 3.039 2.970 11.100 1.0069 -0.5171 -0.7154 7829TIP3 OH280060 8.995 10.899 8.304 -0.0934 -0.3949 0.8817 7829TIP3 H180061 8.921 10.937 8.352 -0.1671 0.5191 0.0801 7829TIP3 H280062 9.040 10.845 8.369 0.2270 1.3544 2.2257 7830TIP3 OH280063 6.419 3.434 11.596 0.4021 0.3867 -0.2432 7830TIP3 H180064 6.484 3.500 11.621 0.4745 0.9362 -1.7664 7830TIP3 H280065 6.359 3.481 11.537 1.5717 -1.3009 -3.0067 7831TIP3 OH280066 10.537 5.875 2.523 -0.5178 0.2324 -0.0346 7831TIP3 H180067 10.461 5.874 2.582 -0.4926 1.1626 0.0301 7831TIP3 H280068 10.592 5.803 2.554 -0.7832 0.3406 0.7198 7832TIP3 OH280069 0.598 1.658 4.889 -0.4625 0.5429 0.4208 7832TIP3 H180070 0.555 1.621 4.812 -0.7921 0.2543 0.7390 7832TIP3 H280071 0.575 1.751 4.886 -0.6914 0.4835 0.3151 7833TIP3 OH280072 7.277 6.663 0.811 -1.1784 -0.1090 0.8732 7833TIP3 H180073 7.335 6.706 0.874 0.0489 0.7453 -0.7468 7833TIP3 H280074 7.193 6.707 0.823 -1.1357 -0.3701 2.2899 7834TIP3 OH280075 6.438 7.852 9.111 0.1923 -0.4708 0.6588 7834TIP3 H180076 6.507 7.795 9.078 -0.5180 0.0128 -1.8883 7834TIP3 H280077 6.431 7.922 9.046 -3.1709 -0.9029 0.3336 7835TIP3 OH280078 10.867 0.565 13.085 0.0769 0.0941 0.1884 7835TIP3 H180079 10.817 0.483 13.082 -0.2547 0.3154 -1.9349 7835TIP3 H280080 10.805 0.629 13.120 -0.7936 0.1279 -1.3626 7836TIP3 OH280081 10.604 2.386 11.938 -0.5128 -0.8250 0.2767 7836TIP3 H180082 10.518 2.388 11.897 -0.5391 -0.6265 0.3431 7836TIP3 H280083 10.646 2.468 11.912 -0.5371 -0.6877 0.6562 7837TIP3 OH280084 2.118 2.599 8.769 0.1856 -0.0221 -0.7817 7837TIP3 H180085 2.167 2.679 8.786 0.6343 -0.3667 -0.4062 7837TIP3 H280086 2.176 2.529 8.800 -1.4864 -0.3520 1.9631 7838TIP3 OH280087 1.398 5.296 8.681 -0.7511 0.2074 -0.6879 7838TIP3 H180088 1.427 5.313 8.592 -0.6093 -0.0381 -0.6885 7838TIP3 H280089 1.476 5.266 8.727 -0.4232 1.9233 -0.0379 7839TIP3 OH280090 0.630 11.138 12.739 -0.0569 0.0543 -0.0324 7839TIP3 H180091 0.553 11.155 12.686 -0.3736 1.2229 0.7608 7839TIP3 H280092 0.605 11.064 12.795 -1.0770 1.1768 1.0655 7840TIP3 OH280093 5.519 11.246 10.729 0.0880 -0.1543 -0.5337 7840TIP3 H180094 5.466 11.279 10.802 -0.4791 -0.5823 -0.7433 7840TIP3 H280095 5.455 11.215 10.665 0.5762 -2.4815 0.0117 7841TIP3 OH280096 3.758 6.498 4.871 0.2611 -0.7667 -0.1304 7841TIP3 H180097 3.797 6.462 4.950 -0.0780 1.6295 1.2100 7841TIP3 H280098 3.664 6.502 4.890 0.2728 0.6832 -0.2344 7842TIP3 OH280099 7.431 1.186 4.637 -0.2693 0.2902 0.3672 7842TIP3 H180100 7.368 1.162 4.705 -0.7661 0.3873 -0.0539 7842TIP3 H280101 7.393 1.263 4.594 -0.0836 0.0841 -0.1825 7843TIP3 OH280102 8.442 3.824 9.636 -0.1945 0.1933 0.5561 7843TIP3 H180103 8.409 3.903 9.594 -1.0240 -0.2426 0.3613 7843TIP3 H280104 8.515 3.854 9.690 -1.4560 1.3551 1.7109 7844TIP3 OH280105 8.442 7.464 10.978 0.0648 -0.2061 0.3112 7844TIP3 H180106 8.431 7.385 11.030 -2.6970 -0.6336 -0.7550 7844TIP3 H280107 8.359 7.475 10.932 1.7090 1.0955 -2.7052 7845TIP3 OH280108 11.252 9.431 7.857 0.1517 0.9258 0.0100 7845TIP3 H180109 11.255 9.398 7.947 -0.8322 2.1122 0.5155 7845TIP3 H280110 11.159 9.450 7.842 0.2537 0.4560 -1.3888 7846TIP3 OH280111 3.613 3.700 10.042 0.1299 0.2858 0.0395 7846TIP3 H180112 3.548 3.661 9.983 -0.3369 -1.4925 1.6074 7846TIP3 H280113 3.595 3.794 10.038 -2.6914 -0.1342 0.5133 7847TIP3 OH280114 2.371 8.819 11.513 0.6978 0.0330 -0.0202 7847TIP3 H180115 2.297 8.828 11.574 -0.2616 -2.5244 -0.6724 7847TIP3 H280116 2.343 8.864 11.434 0.1329 -0.2906 -0.0095 7848TIP3 OH280117 6.663 4.001 1.574 0.0746 0.0078 0.5520 7848TIP3 H180118 6.646 3.906 1.573 -1.3492 0.2268 -1.1350 7848TIP3 H280119 6.654 4.025 1.666 -1.7114 -1.1800 0.7510 7849TIP3 OH280120 9.474 5.356 9.179 -0.5916 0.4697 -0.2465 7849TIP3 H180121 9.513 5.401 9.254 2.3028 -0.9679 -0.7403 7849TIP3 H280122 9.479 5.420 9.108 3.0885 -0.2364 -0.8365 7850TIP3 OH280123 0.580 5.262 8.728 0.0110 0.5024 -0.7662 7850TIP3 H180124 0.487 5.271 8.710 -0.0290 -0.1599 -0.8835 7850TIP3 H280125 0.612 5.200 8.663 0.6908 1.3055 -1.2295 7851TIP3 OH280126 9.397 7.480 12.933 -0.5380 0.0253 -0.1867 7851TIP3 H180127 9.445 7.425 12.995 -1.1983 0.4935 0.7752 7851TIP3 H280128 9.464 7.536 12.893 -0.3847 1.6982 2.1952 7852TIP3 OH280129 2.439 6.981 4.348 0.2374 -0.1698 0.3865 7852TIP3 H180130 2.389 6.921 4.293 1.1488 0.0908 -0.7557 7852TIP3 H280131 2.438 6.940 4.435 -0.5558 -0.9728 0.0159 7853TIP3 OH280132 7.232 4.401 0.526 0.4628 0.3423 -0.0291 7853TIP3 H180133 7.291 4.402 0.450 3.1303 2.0111 1.8892 7853TIP3 H280134 7.152 4.445 0.495 1.5349 1.1091 -1.8535 7854TIP3 OH280135 7.604 7.541 12.023 0.6723 0.5142 -0.2752 7854TIP3 H180136 7.620 7.542 12.117 0.2587 0.1566 -0.1970 7854TIP3 H280137 7.626 7.629 11.993 2.9560 0.0321 -0.2082 7855TIP3 OH280138 10.030 4.390 12.283 -0.5778 0.1277 0.5563 7855TIP3 H180139 10.067 4.302 12.270 0.0693 0.7152 -2.2096 7855TIP3 H280140 10.098 4.437 12.332 -0.7221 -0.7265 1.6262 7856TIP3 OH280141 8.646 0.851 9.156 -0.1468 0.3739 0.4824 7856TIP3 H180142 8.673 0.867 9.247 0.8812 -0.7994 0.4080 7856TIP3 H280143 8.667 0.933 9.111 2.8137 -0.2232 0.5747 7857TIP3 OH280144 2.030 2.868 2.378 0.0125 -0.9302 0.6412 7857TIP3 H180145 2.039 2.945 2.435 1.4411 0.2365 -1.0576 7857TIP3 H280146 2.108 2.816 2.396 2.7764 1.4437 -2.9039 7858TIP3 OH280147 11.606 8.355 10.197 0.4658 -0.1157 0.2429 7858TIP3 H180148 11.601 8.361 10.293 -1.8952 1.1005 0.1140 7858TIP3 H280149 11.651 8.436 10.170 0.3230 -0.0194 0.2899 7859TIP3 OH280150 3.814 8.267 12.138 -0.3591 -0.5110 0.0430 7859TIP3 H180151 3.775 8.255 12.225 0.3631 -2.1625 0.1927 7859TIP3 H280152 3.759 8.214 12.080 -0.3373 -0.1106 -0.3448 7860TIP3 OH280153 0.601 6.310 11.112 0.5998 0.0071 0.0050 7860TIP3 H180154 0.624 6.399 11.086 1.7369 -0.9387 -2.5390 7860TIP3 H280155 0.505 6.309 11.109 0.4007 1.7010 2.4334 7861TIP3 OH280156 11.779 1.415 4.011 -0.1280 -0.0270 0.2449 7861TIP3 H180157 11.789 1.373 4.096 -2.2266 -0.2876 0.4137 7861TIP3 H280158 11.704 1.371 3.971 0.9768 -0.1282 -1.8976 7862TIP3 OH280159 1.685 10.673 12.668 0.0687 -0.0862 0.1246 7862TIP3 H180160 1.624 10.747 12.661 0.7384 0.5091 0.4053 7862TIP3 H280161 1.771 10.712 12.647 0.4497 -0.7501 0.4391 7863TIP3 OH280162 6.012 6.885 0.060 0.3053 -0.5500 -0.1697 7863TIP3 H180163 6.006 6.980 0.052 3.4426 0.1051 2.8168 7863TIP3 H280164 6.075 6.859 -0.007 1.7620 0.0003 0.9408 7864TIP3 OH280165 4.335 4.309 1.785 -0.3541 -0.1271 -0.1714 7864TIP3 H180166 4.396 4.279 1.717 -0.7864 0.1719 -0.6940 7864TIP3 H280167 4.384 4.377 1.832 0.1342 -0.6923 0.1607 7865TIP3 OH280168 7.568 1.572 1.570 -0.0424 0.1344 -0.4014 7865TIP3 H180169 7.583 1.568 1.665 -0.8283 -1.0654 -0.2998 7865TIP3 H280170 7.631 1.636 1.538 0.1058 0.6952 0.9589 7866TIP3 OH280171 10.287 10.673 10.235 0.7755 0.3805 -0.0864 7866TIP3 H180172 10.306 10.657 10.143 0.7749 -0.5692 0.0678 7866TIP3 H280173 10.324 10.597 10.281 -0.6132 0.0447 0.5247 7867TIP3 OH280174 10.752 0.807 10.078 0.3675 0.5935 -0.0342 7867TIP3 H180175 10.835 0.854 10.078 0.2271 0.8896 -1.9175 7867TIP3 H280176 10.708 0.834 9.998 -0.7093 -1.0439 -0.0492 7868TIP3 OH280177 11.414 8.139 0.866 -0.4255 0.3789 -0.0242 7868TIP3 H180178 11.451 8.122 0.952 0.6758 -0.6502 -0.6644 7868TIP3 H280179 11.328 8.178 0.883 -0.0285 0.6228 1.5136 7869TIP3 OH280180 4.323 8.204 4.165 -0.2349 0.1202 0.0213 7869TIP3 H180181 4.367 8.138 4.111 -1.6870 -1.8335 1.0965 7869TIP3 H280182 4.245 8.228 4.114 -2.3116 -2.6880 1.6233 7870TIP3 OH280183 7.125 10.659 3.239 0.7145 0.1518 0.5755 7870TIP3 H180184 7.102 10.575 3.199 -2.0014 0.3138 1.5623 7870TIP3 H280185 7.215 10.676 3.211 0.5115 -1.9124 -1.6108 7871TIP3 OH280186 7.500 10.048 2.463 -0.1432 -0.0993 0.8539 7871TIP3 H180187 7.594 10.032 2.469 0.3291 1.8153 -0.6010 7871TIP3 H280188 7.460 9.963 2.483 1.8755 -0.9922 1.3363 7872TIP3 OH280189 0.590 7.664 3.127 0.6588 -0.0690 -0.2430 7872TIP3 H180190 0.547 7.621 3.053 0.1822 -0.9577 0.5314 7872TIP3 H280191 0.584 7.601 3.198 0.8240 0.8965 0.6488 7873TIP3 OH280192 1.525 7.459 1.055 -0.2415 0.1057 0.3826 7873TIP3 H180193 1.457 7.404 1.095 -0.2757 0.3939 0.7245 7873TIP3 H280194 1.487 7.546 1.052 0.6643 0.6121 2.0251 7874TIP3 OH280195 6.303 1.012 2.777 -0.2215 0.2231 1.0630 7874TIP3 H180196 6.301 0.932 2.724 -0.0359 0.2635 0.9957 7874TIP3 H280197 6.363 1.070 2.731 -1.1022 0.7752 0.5673 7875TIP3 OH280198 7.549 1.465 4.018 -0.2038 0.1918 -0.3437 7875TIP3 H180199 7.454 1.476 4.025 -0.0306 0.9493 1.6243 7875TIP3 H280200 7.580 1.546 3.977 -0.1434 1.7382 2.4440 7876TIP3 OH280201 4.832 2.090 3.438 -0.0117 -0.1499 0.4897 7876TIP3 H180202 4.800 2.004 3.466 0.7428 -0.1412 1.4146 7876TIP3 H280203 4.926 2.077 3.424 0.7359 1.1586 3.4900 7877TIP3 OH280204 5.858 6.022 11.482 -0.5182 1.1418 -0.4498 7877TIP3 H180205 5.838 6.010 11.390 -0.0126 0.8823 -0.5331 7877TIP3 H280206 5.776 6.005 11.528 -1.3695 3.4794 -0.9794 7878TIP3 OH280207 4.168 8.940 0.615 0.4476 0.3086 -0.4209 7878TIP3 H180208 4.193 8.936 0.522 1.5051 -0.7160 -0.1205 7878TIP3 H280209 4.136 8.852 0.635 -1.5373 1.0233 -0.2413 7879TIP3 OH280210 10.540 2.727 2.644 -0.3464 0.0304 -0.7746 7879TIP3 H180211 10.519 2.662 2.577 -1.4846 -1.0656 0.5787 7879TIP3 H280212 10.632 2.711 2.666 -0.9480 -2.1290 0.5004 7880TIP3 OH280213 11.467 7.994 11.990 0.2034 -0.4805 0.1421 7880TIP3 H180214 11.430 7.920 11.942 0.1587 0.2908 -1.0510 7880TIP3 H280215 11.502 8.052 11.922 -0.0228 0.7370 1.0337 7881TIP3 OH280216 4.431 1.919 1.730 -0.3473 -0.6236 0.4302 7881TIP3 H180217 4.391 1.902 1.815 -1.2056 -0.8680 -0.0125 7881TIP3 H280218 4.358 1.917 1.668 0.6327 -4.3522 -0.8918 7882TIP3 OH280219 7.188 6.952 2.030 0.5261 -0.2895 -0.2051 7882TIP3 H180220 7.126 6.920 1.965 0.5514 0.1916 -0.4660 7882TIP3 H280221 7.191 7.046 2.017 -0.0206 -0.0905 0.9667 7883TIP3 OH280222 11.597 11.234 8.733 0.3230 -0.3682 0.5014 7883TIP3 H180223 11.681 11.240 8.779 0.4712 -1.2835 0.3796 7883TIP3 H280224 11.570 11.325 8.719 1.0733 -0.0692 0.9400 7884TIP3 OH280225 7.190 11.742 12.993 0.5351 0.6174 0.2947 7884TIP3 H180226 7.128 11.749 12.920 -0.8343 -1.4822 1.1724 7884TIP3 H280227 7.275 11.739 12.951 -0.1856 0.0719 -1.2190 7885TIP3 OH280228 5.228 1.627 8.166 0.1850 -0.0387 -0.2422 7885TIP3 H180229 5.182 1.551 8.128 -0.9153 0.6866 -0.4171 7885TIP3 H280230 5.157 1.685 8.194 1.0070 0.4123 0.9589 7886TIP3 OH280231 7.383 3.850 4.255 -0.3272 0.0521 0.6328 7886TIP3 H180232 7.417 3.769 4.292 -0.0701 -0.1471 -0.0303 7886TIP3 H280233 7.389 3.913 4.326 0.9751 -0.0988 0.6813 7887TIP3 OH280234 10.288 7.326 0.570 0.1042 -0.2727 -0.4473 7887TIP3 H180235 10.370 7.292 0.535 0.3256 -1.7709 1.4044 7887TIP3 H280236 10.222 7.262 0.543 0.1104 -0.8727 0.8940 7888TIP3 OH280237 9.450 5.609 8.637 -0.0347 0.0310 0.3067 7888TIP3 H180238 9.374 5.608 8.579 -0.9690 0.8233 1.4756 7888TIP3 H280239 9.426 5.553 8.710 0.1676 0.9537 1.0962 7889TIP3 OH280240 10.936 1.503 1.006 -0.2687 0.5521 -0.2185 7889TIP3 H180241 10.844 1.476 1.014 -0.2376 0.1212 -1.1082 7889TIP3 H280242 10.983 1.447 1.067 -0.5209 0.3347 -0.2222 7890TIP3 OH280243 3.840 1.028 9.767 -0.8257 1.2260 -0.0071 7890TIP3 H180244 3.921 1.042 9.815 -0.2501 2.1982 -1.2273 7890TIP3 H280245 3.848 1.083 9.689 -2.5868 1.2273 -0.2283 7891TIP3 OH280246 4.235 6.377 0.657 0.4565 0.2763 0.0627 7891TIP3 H180247 4.232 6.385 0.562 -0.5412 -0.7474 0.0045 7891TIP3 H280248 4.147 6.399 0.687 -0.3610 -3.0102 0.4368 7892TIP3 OH280249 4.352 11.188 0.684 -0.1108 -0.0682 -0.2096 7892TIP3 H180250 4.271 11.144 0.713 1.1294 -1.8450 0.7286 7892TIP3 H280251 4.349 11.273 0.729 -1.4486 -0.0901 -0.1906 7893TIP3 OH280252 1.649 10.144 2.720 0.2608 0.4162 0.0776 7893TIP3 H180253 1.619 10.093 2.796 1.9242 -1.5011 -0.4771 7893TIP3 H280254 1.570 10.189 2.690 -0.7609 0.0827 2.0601 7894TIP3 OH280255 1.001 1.581 11.825 -0.5986 -0.1212 0.6672 7894TIP3 H180256 1.045 1.598 11.908 0.3617 -2.4621 0.7161 7894TIP3 H280257 0.974 1.489 11.831 0.1250 -0.5737 -1.8598 7895TIP3 OH280258 0.787 10.686 12.515 0.2381 0.1411 -0.1329 7895TIP3 H180259 0.839 10.606 12.526 0.0977 -0.0099 -0.5642 7895TIP3 H280260 0.707 10.669 12.565 0.1128 -0.0763 -0.4042 7896TIP3 OH280261 4.502 10.369 12.554 0.0967 0.5623 -0.4790 7896TIP3 H180262 4.412 10.358 12.522 0.5822 -2.5315 -1.1555 7896TIP3 H280263 4.493 10.415 12.637 -1.8512 2.5732 -1.7070 7897TIP3 OH280264 5.301 1.927 3.932 -0.4302 0.2022 -0.1637 7897TIP3 H180265 5.394 1.935 3.912 -0.7291 0.2362 -1.6143 7897TIP3 H280266 5.268 1.863 3.870 -1.0720 -1.0779 1.4366 7898TIP3 OH280267 9.165 2.080 8.416 0.1647 0.0489 0.0383 7898TIP3 H180268 9.158 1.995 8.373 -0.0934 -0.7480 1.5682 7898TIP3 H280269 9.124 2.067 8.501 2.0465 1.0980 1.1799 7899TIP3 OH280270 7.849 10.670 9.211 -0.1041 0.2725 0.1070 7899TIP3 H180271 7.808 10.652 9.127 -2.9411 2.9169 0.7482 7899TIP3 H280272 7.806 10.610 9.272 -0.9011 1.0022 0.2782 7900TIP3 OH280273 3.324 5.618 1.914 0.0385 0.6639 -0.0655 7900TIP3 H180274 3.289 5.530 1.931 0.7671 0.1974 -0.9301 7900TIP3 H280275 3.407 5.602 1.870 0.9306 1.7681 1.1654 7901TIP3 OH280276 3.603 0.275 13.125 0.0992 0.2342 0.6422 7901TIP3 H180277 3.648 0.232 13.052 -1.9806 -0.1675 -0.4835 7901TIP3 H280278 3.648 0.359 13.135 -0.0469 0.6653 -1.6861 7902TIP3 OH280279 10.692 11.564 11.372 -0.3503 -0.1808 1.0532 7902TIP3 H180280 10.674 11.552 11.279 -0.9711 1.7311 0.8955 7902TIP3 H280281 10.607 11.587 11.410 0.4031 2.0648 1.5330 7903TIP3 OH280282 9.846 7.673 0.888 0.1423 0.1104 0.0505 7903TIP3 H180283 9.858 7.597 0.831 2.0004 2.6228 -3.2541 7903TIP3 H280284 9.820 7.743 0.829 -0.1325 2.4326 2.7254 7904TIP3 OH280285 6.922 9.329 2.583 -0.4006 -0.4013 0.3646 7904TIP3 H180286 6.940 9.268 2.511 0.8870 -0.6629 0.8876 7904TIP3 H280287 6.992 9.394 2.578 -1.1294 0.4187 0.5067 7905TIP3 OH280288 8.281 8.765 0.155 0.0205 0.0939 0.0740 7905TIP3 H180289 8.266 8.698 0.089 -1.0584 -0.1720 0.5621 7905TIP3 H280290 8.237 8.843 0.121 -0.7136 -0.0984 0.5409 7906TIP3 OH280291 2.147 2.493 1.329 -0.5035 0.4374 0.3186 7906TIP3 H180292 2.176 2.561 1.390 0.7091 -0.5375 0.8527 7906TIP3 H280293 2.223 2.477 1.273 -0.8940 -0.2319 -0.0307 7907TIP3 OH280294 7.765 5.116 11.734 -0.4604 -0.4397 0.0306 7907TIP3 H180295 7.808 5.201 11.732 1.4212 -1.2968 0.9524 7907TIP3 H280296 7.673 5.135 11.747 -0.0523 1.4396 0.3610 7908TIP3 OH280297 7.557 5.635 11.632 0.0551 -0.0253 -0.5872 7908TIP3 H180298 7.522 5.705 11.687 0.1537 -0.3065 -0.1641 7908TIP3 H280299 7.624 5.593 11.685 -0.0646 -0.4987 -0.7988 7909TIP3 OH280300 1.623 5.523 12.405 -0.3364 -0.0006 0.3388 7909TIP3 H180301 1.677 5.537 12.327 0.4954 0.6196 0.9989 7909TIP3 H280302 1.599 5.612 12.433 -0.3442 -0.1990 0.9740 7910TIP3 OH280303 4.972 0.997 10.790 -0.1075 -0.0396 0.5249 7910TIP3 H180304 4.940 0.911 10.819 -0.8137 -0.3086 -0.9432 7910TIP3 H280305 5.053 0.978 10.743 -0.8284 -0.0589 -0.7469 7911TIP3 OH280306 9.772 1.689 12.468 0.1344 -0.6907 0.0336 7911TIP3 H180307 9.858 1.650 12.458 -0.3051 -2.2972 1.9618 7911TIP3 H280308 9.717 1.644 12.404 0.1922 -1.4791 0.5261 7912TIP3 OH280309 6.753 10.390 1.227 0.7392 -0.8978 -0.7814 7912TIP3 H180310 6.686 10.449 1.192 -1.2323 -1.3559 1.8497 7912TIP3 H280311 6.821 10.387 1.160 -1.6919 -0.0890 -3.4824 7913TIP3 OH280312 1.833 8.069 0.621 0.1559 0.4638 0.2107 7913TIP3 H180313 1.911 8.123 0.607 0.1919 0.3525 -0.0319 7913TIP3 H280314 1.794 8.060 0.534 -0.0876 0.4565 0.3200 7914TIP3 OH280315 9.995 3.230 9.072 0.5328 0.5702 0.3426 7914TIP3 H180316 10.054 3.299 9.102 2.8720 -1.4721 0.7476 7914TIP3 H280317 10.025 3.151 9.118 -0.4708 -1.2190 -1.8776 7915TIP3 OH280318 9.736 4.471 12.319 -0.2574 -0.9292 -0.1769 7915TIP3 H180319 9.815 4.460 12.265 0.2781 -0.6454 0.5362 7915TIP3 H280320 9.769 4.479 12.408 -0.9773 0.9964 -0.0510 7916TIP3 OH280321 8.209 5.130 0.892 -0.3378 0.3034 0.2725 7916TIP3 H180322 8.245 5.046 0.861 -1.6215 0.4362 -1.7451 7916TIP3 H280323 8.273 5.195 0.863 0.1044 0.1366 0.8546 7917TIP3 OH280324 4.711 3.245 3.316 0.4104 0.0344 0.0923 7917TIP3 H180325 4.760 3.254 3.235 -0.7285 1.3415 -0.4817 7917TIP3 H280326 4.688 3.335 3.341 -0.0838 -0.4109 1.3514 7918TIP3 OH280327 11.202 3.026 10.037 0.2413 -0.0930 0.6646 7918TIP3 H180328 11.227 2.961 10.104 2.0493 -0.3530 -0.2061 7918TIP3 H280329 11.148 3.089 10.085 -0.7392 -1.6745 1.7662 7919TIP3 OH280330 7.161 4.224 9.946 -0.5055 0.1587 -0.2928 7919TIP3 H180331 7.170 4.128 9.941 -0.7054 0.0845 0.5328 7919TIP3 H280332 7.073 4.242 9.915 -0.8802 -0.0482 0.6054 7920TIP3 OH280333 9.275 10.819 1.561 -0.0701 0.6079 -0.0631 7920TIP3 H180334 9.243 10.804 1.650 -0.3815 1.4149 -0.0331 7920TIP3 H280335 9.284 10.731 1.524 -1.1996 0.3067 0.3307 7921TIP3 OH280336 7.115 11.498 12.831 0.3390 0.3903 0.6660 7921TIP3 H180337 7.124 11.483 12.925 -2.0728 0.4152 0.9652 7921TIP3 H280338 7.169 11.430 12.790 2.8297 1.4286 2.0036 7922TIP3 OH280339 4.954 10.373 13.200 -0.1180 -0.0138 0.0739 7922TIP3 H180340 4.935 10.320 13.122 0.1479 -1.5491 1.0174 7922TIP3 H280341 5.045 10.401 13.189 -0.3115 0.4172 -0.5060 7923TIP3 OH280342 9.098 0.090 3.411 -0.1705 0.4462 -0.3186 7923TIP3 H180343 9.041 0.137 3.472 -1.0467 1.1847 -1.6595 7923TIP3 H280344 9.039 0.056 3.344 0.6778 -0.9926 -0.3851 7924TIP3 OH280345 11.609 11.094 0.700 -0.1678 0.4627 -0.1041 7924TIP3 H180346 11.584 11.156 0.632 1.0642 1.2079 0.0997 7924TIP3 H280347 11.637 11.149 0.773 -2.5155 -0.2662 1.4930 7925TIP3 OH280348 9.377 10.215 0.665 0.3017 -0.7201 -0.0071 7925TIP3 H180349 9.291 10.218 0.707 1.3192 0.8420 2.1833 7925TIP3 H280350 9.370 10.145 0.600 -2.0274 -1.9115 1.3983 7926TIP3 OH280351 5.502 5.199 8.775 0.0312 0.6246 0.2089 7926TIP3 H180352 5.413 5.206 8.742 0.7480 1.5577 -1.7219 7926TIP3 H280353 5.524 5.288 8.804 1.3255 1.2204 -2.3047 7927TIP3 OH280354 1.728 7.399 3.345 0.1886 0.1708 0.3111 7927TIP3 H180355 1.661 7.342 3.383 0.0553 0.6531 0.8186 7927TIP3 H280356 1.799 7.340 3.321 -0.2506 -0.2941 0.1576 7928TIP3 OH280357 8.189 10.650 0.724 0.4784 -0.6147 0.3090 7928TIP3 H180358 8.221 10.682 0.640 -0.1134 -0.7264 0.0345 7928TIP3 H280359 8.203 10.555 0.720 -0.0444 -0.6893 0.1096 7929TIP3 OH280360 11.310 9.478 0.065 0.5115 -0.1795 -0.4439 7929TIP3 H180361 11.236 9.425 0.094 -0.0839 1.1930 0.6679 7929TIP3 H280362 11.376 9.468 0.133 1.4803 -1.5854 -1.5477 7930TIP3 OH280363 7.765 8.455 11.643 0.3456 -0.6163 -0.7954 7930TIP3 H180364 7.696 8.521 11.639 0.5905 -0.3155 -0.2240 7930TIP3 H280365 7.818 8.472 11.565 0.0937 -0.4909 -0.9398 7931TIP3 OH280366 2.159 10.975 1.818 0.1547 -0.3891 -0.0470 7931TIP3 H180367 2.131 10.950 1.906 1.8077 -0.7658 0.4009 7931TIP3 H280368 2.134 11.067 1.810 -0.7100 -0.5640 0.5073 7932TIP3 OH280369 11.254 2.463 9.812 -0.0482 -0.4038 0.0673 7932TIP3 H180370 11.286 2.446 9.901 -2.1964 4.0691 1.9978 7932TIP3 H280371 11.174 2.410 9.806 -0.7259 0.4075 1.4801 7933TIP3 OH280372 11.003 6.079 12.933 -0.1023 -0.0949 -0.4855 7933TIP3 H180373 11.006 6.173 12.949 1.2304 0.1325 -1.9149 7933TIP3 H280374 11.094 6.051 12.932 -0.4744 -1.4371 0.0023 7934TIP3 OH280375 9.611 7.346 12.167 0.0404 -0.5778 -0.3605 7934TIP3 H180376 9.538 7.289 12.145 -0.5543 -0.2242 0.6214 7934TIP3 H280377 9.683 7.286 12.189 -0.1401 -0.9300 -0.7362 7935TIP3 OH280378 8.511 2.428 11.990 -0.3902 -0.1606 -0.5070 7935TIP3 H180379 8.468 2.510 12.012 1.7003 0.4767 1.6460 7935TIP3 H280380 8.440 2.370 11.961 -2.4994 1.1800 1.6256 7936TIP3 OH280381 10.478 10.547 0.493 0.1594 -0.3326 0.4316 7936TIP3 H180382 10.443 10.459 0.505 -2.5763 0.8467 2.0612 7936TIP3 H280383 10.430 10.581 0.418 0.7348 -0.0094 0.2090 7937TIP3 OH280384 11.710 2.833 11.813 0.4586 0.2327 -0.7290 7937TIP3 H180385 11.642 2.775 11.847 0.1229 -0.4404 -2.4431 7937TIP3 H280386 11.703 2.912 11.866 0.2621 -0.8906 1.0014 7938TIP3 OH280387 8.213 3.806 9.834 0.3070 0.2041 0.2200 7938TIP3 H180388 8.221 3.838 9.924 -0.1702 1.4161 -0.1382 7938TIP3 H280389 8.292 3.755 9.819 1.8981 2.4778 0.3736 7939TIP3 OH280390 4.687 4.400 9.336 0.2133 -0.0113 -0.3059 7939TIP3 H180391 4.706 4.494 9.344 0.4111 -0.1646 1.3199 7939TIP3 H280392 4.714 4.363 9.420 1.9240 -1.8655 -1.5962 7940TIP3 OH280393 7.581 1.099 3.785 -0.2356 -0.2965 0.1853 7940TIP3 H180394 7.587 1.124 3.693 0.1420 -1.8623 -0.2476 7940TIP3 H280395 7.536 1.015 3.785 2.7751 -2.0723 1.0560 7941TIP3 OH280396 2.740 7.389 8.540 -0.0623 -0.5189 -0.0840 7941TIP3 H180397 2.711 7.318 8.484 -1.5435 -0.4836 0.6121 7941TIP3 H280398 2.693 7.466 8.508 1.3665 0.1537 -0.6978 7942TIP3 OH280399 0.666 0.478 10.502 0.1346 -0.3341 -0.0294 7942TIP3 H180400 0.591 0.425 10.530 -1.7165 1.5754 -1.1789 7942TIP3 H280401 0.676 0.544 10.571 -0.1112 0.2352 -0.5337 7943TIP3 OH280402 4.965 6.262 3.016 0.2870 0.3987 0.6323 7943TIP3 H180403 4.979 6.356 3.025 0.8988 0.5766 -1.5721 7943TIP3 H280404 5.027 6.222 3.077 0.6013 1.4017 0.9890 7944TIP3 OH280405 5.026 1.653 0.839 -0.5499 -0.1076 0.3405 7944TIP3 H180406 5.031 1.653 0.935 -2.2695 0.7504 0.4735 7944TIP3 H280407 5.091 1.718 0.811 -0.7428 0.3811 0.9957 7945TIP3 OH280408 3.922 11.352 2.743 0.7738 -0.0954 0.1637 7945TIP3 H180409 3.839 11.394 2.721 1.3906 0.8410 -0.4249 7945TIP3 H280410 3.904 11.258 2.733 0.3333 0.1731 -1.9692 7946TIP3 OH280411 6.532 8.358 11.179 0.0498 0.7906 -0.2121 7946TIP3 H180412 6.572 8.273 11.195 -0.0443 0.5649 -1.1236 7946TIP3 H280413 6.534 8.402 11.264 0.2251 -0.0622 0.2355 7947TIP3 OH280414 1.342 4.156 11.839 -0.1057 0.0895 0.5062 7947TIP3 H180415 1.263 4.128 11.793 0.7029 -0.8757 -0.3453 7947TIP3 H280416 1.326 4.248 11.861 -0.2670 0.8823 -2.4346 7948TIP3 OH280417 0.932 4.207 0.230 -0.3483 0.2357 -0.3452 7948TIP3 H180418 1.006 4.269 0.234 -0.8001 0.7118 1.3693 7948TIP3 H280419 0.972 4.122 0.246 -0.3060 0.6403 1.9228 7949TIP3 OH280420 3.820 0.185 1.502 -0.0934 0.0586 -0.2714 7949TIP3 H180421 3.777 0.249 1.559 2.0325 1.4755 -0.1204 7949TIP3 H280422 3.862 0.125 1.563 -1.3973 -1.0282 -0.4132 7950TIP3 OH280423 4.680 5.508 12.601 0.5728 0.2851 -0.1175 7950TIP3 H180424 4.588 5.482 12.597 0.7334 -0.3209 0.0491 7950TIP3 H280425 4.686 5.567 12.676 0.8793 -2.0230 1.7675 7951TIP3 OH280426 3.696 3.055 12.834 0.1230 0.1402 0.6024 7951TIP3 H180427 3.738 2.977 12.796 -1.2514 0.5360 -1.9368 7951TIP3 H280428 3.603 3.035 12.831 -0.1498 1.1876 1.6359 7952TIP3 OH280429 1.784 2.932 11.883 -0.5424 -0.8651 -0.5090 7952TIP3 H180430 1.700 2.891 11.903 -0.6933 -0.2819 0.0813 7952TIP3 H280431 1.840 2.907 11.956 -0.1393 -1.4195 -1.0020 7953TIP3 OH280432 7.092 9.434 0.130 0.1410 -0.6981 0.1249 7953TIP3 H180433 7.015 9.432 0.073 0.1230 -1.9897 0.1506 7953TIP3 H280434 7.083 9.356 0.185 1.4135 -0.8235 0.1927 7954TIP3 OH280435 3.616 4.788 9.877 -1.1000 -0.0751 -0.2096 7954TIP3 H180436 3.558 4.791 9.800 -1.9421 -1.0287 0.3532 7954TIP3 H280437 3.703 4.770 9.841 -0.9282 2.2669 -1.1482 7955TIP3 OH280438 1.245 5.634 3.806 -0.2525 -0.2901 0.2673 7955TIP3 H180439 1.236 5.580 3.885 -1.4280 -0.9921 -0.3238 7955TIP3 H280440 1.156 5.665 3.788 0.5357 2.8339 1.2283 7956TIP3 OH280441 4.561 3.243 12.363 -0.0395 0.3857 0.0728 7956TIP3 H180442 4.502 3.244 12.287 0.0092 -0.3990 0.0165 7956TIP3 H280443 4.506 3.214 12.436 -0.1581 1.4243 0.4098 7957TIP3 OH280444 7.476 0.457 13.034 0.2293 -0.2428 0.4270 7957TIP3 H180445 7.515 0.369 13.029 2.1069 0.3239 2.9906 7957TIP3 H280446 7.542 0.514 12.994 1.2768 0.4802 2.9820 7958TIP3 OH280447 6.532 7.160 9.394 -0.1723 -0.0151 -0.0329 7958TIP3 H180448 6.483 7.242 9.399 -0.2423 -0.0070 -0.8213 7958TIP3 H280449 6.618 7.182 9.430 -0.1676 0.4280 -0.3090 7959TIP3 OH280450 1.826 7.917 9.811 -0.0547 -0.0128 -0.1560 7959TIP3 H180451 1.778 7.947 9.888 1.4750 1.7628 0.1654 7959TIP3 H280452 1.868 7.836 9.840 0.2456 0.4627 0.7748 7960TIP3 OH280453 1.750 0.528 1.699 -0.4976 0.3912 -0.1223 7960TIP3 H180454 1.655 0.522 1.708 -0.4061 1.1780 1.9290 7960TIP3 H280455 1.785 0.466 1.763 0.3706 0.2442 -0.7232 7961TIP3 OH280456 5.615 9.550 10.626 0.0231 0.2815 -0.1663 7961TIP3 H180457 5.533 9.560 10.577 -0.1999 1.1920 0.3667 7961TIP3 H280458 5.590 9.564 10.718 0.7794 0.5896 -0.0019 7962TIP3 OH280459 11.088 8.876 2.327 0.0627 0.0302 -0.2815 7962TIP3 H180460 11.081 8.971 2.334 0.1544 -0.0671 1.4621 7962TIP3 H280461 11.025 8.853 2.259 -1.5035 1.1590 0.7069 7963TIP3 OH280462 9.416 11.086 3.818 -0.6359 -0.0829 1.1010 7963TIP3 H180463 9.363 11.080 3.739 -0.1291 0.5574 0.7012 7963TIP3 H280464 9.468 11.005 3.818 -1.1215 -0.3952 1.1369 7964TIP3 OH280465 0.510 3.715 13.001 0.3307 -0.3660 -0.2194 7964TIP3 H180466 0.516 3.623 13.025 -2.0305 -0.0068 2.1287 7964TIP3 H280467 0.517 3.763 13.084 1.0603 1.5914 -1.3267 7965TIP3 OH280468 5.691 6.115 11.719 0.3321 -0.4130 -0.0596 7965TIP3 H180469 5.784 6.135 11.707 0.8699 -2.4723 0.4149 7965TIP3 H280470 5.665 6.169 11.794 0.9911 0.5493 -0.5024 7966TIP3 OH280471 7.433 5.404 0.221 0.4664 0.0272 0.5561 7966TIP3 H180472 7.456 5.352 0.298 1.2512 0.5460 0.6801 7966TIP3 H280473 7.350 5.446 0.245 0.5801 -0.0035 1.0259 7967TIP3 OH280474 9.089 5.942 0.800 -0.2488 -0.1929 0.5825 7967TIP3 H180475 9.118 5.852 0.805 0.8999 0.1578 0.4957 7967TIP3 H280476 9.142 5.988 0.865 -0.2656 0.5583 0.0781 7968TIP3 OH280477 9.573 9.519 9.052 -0.7021 -0.1803 -0.1877 7968TIP3 H180478 9.478 9.528 9.057 -0.9178 -1.2696 -1.5597 7968TIP3 H280479 9.590 9.498 8.960 0.6171 -2.3982 0.4783 7969TIP3 OH280480 6.174 7.013 4.720 -0.2113 0.1615 0.3790 7969TIP3 H180481 6.257 7.009 4.767 0.2953 -0.5086 -0.5483 7969TIP3 H280482 6.110 6.976 4.781 0.4297 -0.6950 0.5483 7970TIP3 OH280483 10.142 6.333 11.213 0.2516 -0.4871 -0.2498 7970TIP3 H180484 10.126 6.328 11.307 -1.7627 -0.3282 -0.5340 7970TIP3 H280485 10.068 6.287 11.174 1.1173 -0.6480 -1.7685 7971TIP3 OH280486 11.282 9.165 7.710 0.4308 -0.1785 0.1799 7971TIP3 H180487 11.193 9.134 7.691 0.5606 -0.3812 -0.1005 7971TIP3 H280488 11.270 9.258 7.732 -0.1359 -0.7090 2.3934 7972TIP3 OH280489 7.638 4.674 1.537 -0.2358 -0.2219 -0.7192 7972TIP3 H180490 7.667 4.674 1.446 0.3750 -1.7264 -0.5528 7972TIP3 H280491 7.544 4.656 1.532 0.0688 -1.8958 -1.0246 7973TIP3 OH280492 1.644 11.396 3.234 -0.1851 -0.5290 -0.5256 7973TIP3 H180493 1.663 11.364 3.322 -1.3530 -1.3978 -0.5629 7973TIP3 H280494 1.594 11.477 3.248 -0.8028 -0.9285 -0.3650 7974TIP3 OH280495 3.338 6.864 13.033 -0.5075 -0.1370 -0.5252 7974TIP3 H180496 3.365 6.773 13.049 0.7679 -0.3099 -3.0493 7974TIP3 H280497 3.398 6.916 13.085 0.1581 -0.7146 -0.6948 7975TIP3 OH280498 3.706 0.714 9.208 0.3777 -0.5275 0.7851 7975TIP3 H180499 3.677 0.631 9.170 0.0642 -0.1774 0.2443 7975TIP3 H280500 3.633 0.739 9.266 0.2269 -0.3525 0.5191 7976TIP3 OH280501 9.070 7.903 3.054 0.0060 0.1041 -0.4592 7976TIP3 H180502 9.023 7.981 3.026 -2.6041 -1.1062 0.2599 7976TIP3 H280503 9.090 7.856 2.973 -0.1732 0.5455 -0.7593 7977TIP3 OH280504 9.220 3.901 1.031 -0.3803 -0.3144 -0.2492 7977TIP3 H180505 9.152 3.966 1.054 -0.6661 -1.0728 1.1330 7977TIP3 H280506 9.171 3.820 1.017 0.1564 -0.6530 -0.1663 7978TIP3 OH280507 8.897 9.280 4.153 -0.0807 0.2302 0.1889 7978TIP3 H180508 8.910 9.348 4.219 1.3808 -0.5611 0.7735 7978TIP3 H280509 8.956 9.209 4.180 -1.4489 -1.2193 -0.4748 7979TIP3 OH280510 11.761 5.886 11.749 -0.1080 -0.1518 0.5481 7979TIP3 H180511 11.817 5.914 11.677 0.0269 -1.4567 0.1212 7979TIP3 H280512 11.821 5.854 11.817 -0.2136 1.4608 1.4423 7980TIP3 OH280513 5.623 11.611 9.707 -0.1944 0.0316 0.0622 7980TIP3 H180514 5.698 11.641 9.759 0.0910 -0.3260 -0.1442 7980TIP3 H280515 5.598 11.687 9.655 -0.4291 0.3699 0.6564 7981TIP3 OH280516 2.330 6.223 2.799 0.0808 0.2246 -0.0458 7981TIP3 H180517 2.342 6.191 2.888 0.6258 1.3695 0.3147 7981TIP3 H280518 2.401 6.182 2.749 0.1225 0.0221 0.1792 7982TIP3 OH280519 4.031 0.828 1.175 -0.7074 -0.0213 0.0626 7982TIP3 H180520 4.048 0.740 1.210 0.9326 0.1899 -0.1266 7982TIP3 H280521 4.019 0.883 1.252 0.2916 -0.0543 0.2671 7983TIP3 OH280522 3.049 3.569 12.230 0.4292 0.1943 0.4792 7983TIP3 H180523 3.013 3.483 12.208 -0.0021 0.1050 1.4910 7983TIP3 H280524 2.986 3.632 12.195 -0.2481 0.0550 1.4189 7984TIP3 OH280525 8.951 11.366 9.547 -0.0393 -0.2434 -0.1001 7984TIP3 H180526 9.023 11.357 9.485 -0.6877 -1.8689 -0.6496 7984TIP3 H280527 8.994 11.393 9.629 1.1552 -0.8068 -0.5172 7985TIP3 OH280528 6.960 6.207 9.805 0.4876 -0.5203 0.3440 7985TIP3 H180529 6.869 6.210 9.775 0.3410 -1.4856 0.6871 7985TIP3 H280530 6.955 6.182 9.897 1.0804 -0.0886 0.5036 7986TIP3 OH280531 8.378 4.635 11.792 0.1997 0.5995 0.1720 7986TIP3 H180532 8.289 4.664 11.809 -0.6477 0.0700 -2.7466 7986TIP3 H280533 8.404 4.682 11.712 2.2389 0.1158 0.4796 7987TIP3 OH280534 1.875 2.638 2.346 0.6673 0.4417 -0.1004 7987TIP3 H180535 1.891 2.600 2.433 -1.1170 0.6672 0.3656 7987TIP3 H280536 1.928 2.718 2.345 0.4769 0.5939 0.9000 7988TIP3 OH280537 10.179 9.386 11.289 -0.6828 -0.4717 -0.1063 7988TIP3 H180538 10.259 9.384 11.342 -1.7907 -1.0193 1.5866 7988TIP3 H280539 10.194 9.458 11.228 1.6769 -1.4200 -0.7865 7989TIP3 OH280540 5.263 8.393 11.283 0.3979 -0.4411 0.2407 7989TIP3 H180541 5.223 8.392 11.370 1.3509 -0.1179 0.7059 7989TIP3 H280542 5.265 8.486 11.258 -1.0737 -0.6413 -0.7247 7990TIP3 OH280543 9.295 5.919 10.124 -0.3206 -0.2709 0.1393 7990TIP3 H180544 9.270 5.832 10.093 0.9823 -0.1093 -1.5175 7990TIP3 H280545 9.252 5.979 10.063 -0.2070 0.1955 0.5124 7991TIP3 OH280546 0.622 2.206 0.348 -0.1923 0.3530 0.4843 7991TIP3 H180547 0.565 2.130 0.357 -1.1607 0.9640 -0.2433 7991TIP3 H280548 0.666 2.214 0.433 1.1336 -1.9130 0.0787 7992TIP3 OH280549 10.645 3.070 11.381 -0.5453 -0.3639 -0.0094 7992TIP3 H180550 10.656 3.053 11.474 -0.6022 -1.0896 -0.1237 7992TIP3 H280551 10.566 3.123 11.375 -0.4584 -0.1939 0.3687 7993TIP3 OH280552 0.489 6.709 11.557 0.2848 0.2219 -0.2209 7993TIP3 H180553 0.506 6.756 11.475 0.0786 1.3283 0.3574 7993TIP3 H280554 0.563 6.648 11.564 -0.2167 -0.6415 -1.7275 7994TIP3 OH280555 10.009 10.821 0.102 0.5578 0.0406 0.0942 7994TIP3 H180556 10.055 10.893 0.145 -0.4382 -0.3004 1.8082 7994TIP3 H280557 10.011 10.750 0.165 -1.3215 -0.3480 -0.2238 7995TIP3 OH280558 4.036 0.542 0.186 0.7197 0.0340 0.0734 7995TIP3 H180559 4.094 0.473 0.155 0.1681 -0.4050 0.0133 7995TIP3 H280560 4.005 0.511 0.271 0.2111 0.0574 -0.1006 7996TIP3 OH280561 10.916 0.232 2.623 0.1719 -0.4252 -0.6746 7996TIP3 H180562 10.885 0.164 2.563 -0.9186 0.6319 -1.3561 7996TIP3 H280563 10.842 0.248 2.682 0.5805 -0.1477 -0.2237 7997TIP3 OH280564 10.546 10.729 0.038 0.3225 1.1124 -0.5232 7997TIP3 H180565 10.636 10.759 0.030 1.4083 -1.8699 -0.5815 7997TIP3 H280566 10.526 10.737 0.131 1.4469 -0.2098 -0.1452 7998TIP3 OH280567 7.972 4.250 2.646 -0.1482 0.1463 -0.3279 7998TIP3 H180568 7.974 4.337 2.606 -0.0221 0.2092 -0.1851 7998TIP3 H280569 7.978 4.267 2.740 -0.1829 -0.0145 -0.2970 7999TIP3 OH280570 7.734 11.327 9.167 -0.3980 0.1262 -0.0738 7999TIP3 H180571 7.660 11.296 9.221 0.8559 0.0324 1.6919 7999TIP3 H280572 7.783 11.248 9.147 -0.4349 0.2654 -0.7329 8000TIP3 OH280573 2.290 11.298 0.207 -0.8423 0.3741 0.2071 8000TIP3 H180574 2.211 11.276 0.257 -0.8423 -0.3036 -0.0794 8000TIP3 H280575 2.277 11.256 0.122 -1.0221 1.8476 -0.5227 8001TIP3 OH280576 4.672 0.971 2.171 0.6150 0.0664 0.1046 8001TIP3 H180577 4.686 0.877 2.167 -1.2232 -0.2165 -2.0761 8001TIP3 H280578 4.702 0.997 2.258 1.8073 -2.3844 0.4991 8002TIP3 OH280579 0.634 7.544 3.728 0.1050 -0.0192 0.7876 8002TIP3 H180580 0.608 7.579 3.643 -0.5361 1.1489 1.4399 8002TIP3 H280581 0.554 7.545 3.780 0.3878 -1.1646 1.2672 8003TIP3 OH280582 7.719 9.278 9.647 -0.3593 -0.0010 -0.5564 8003TIP3 H180583 7.699 9.199 9.697 1.1204 -1.3518 -1.9622 8003TIP3 H280584 7.724 9.248 9.556 0.3279 1.7036 -1.1258 8004TIP3 OH280585 1.559 8.422 10.787 -0.1743 -0.1146 -0.0099 8004TIP3 H180586 1.537 8.509 10.754 -0.4016 0.5187 1.7175 8004TIP3 H280587 1.568 8.369 10.709 -2.0506 0.9840 -1.0533 8005TIP3 OH280588 3.117 11.746 10.964 0.4975 -0.7982 0.5996 8005TIP3 H180589 3.025 11.749 10.991 0.0343 -1.4961 -0.8396 8005TIP3 H280590 3.165 11.766 11.045 -0.9146 0.1917 1.2478 8006TIP3 OH280591 9.851 6.148 3.273 -0.4992 -0.6210 0.0289 8006TIP3 H180592 9.835 6.210 3.344 -1.1372 -1.5439 0.6963 8006TIP3 H280593 9.794 6.178 3.202 -0.0540 0.1445 -0.0241 8007TIP3 OH280594 9.050 11.385 0.857 -1.0025 0.1843 -0.3788 8007TIP3 H180595 9.089 11.300 0.879 -0.5489 0.0430 -1.6340 8007TIP3 H280596 9.123 11.436 0.822 -1.5469 0.6312 -0.8733 8008TIP3 OH280597 9.006 0.198 13.068 -0.4215 0.0032 -0.3433 8008TIP3 H180598 8.991 0.252 13.146 -0.9506 1.0671 -1.1605 8008TIP3 H280599 8.918 0.174 13.038 -0.2456 0.0491 -0.9140 8009TIP3 OH280600 0.880 11.095 12.407 0.1021 -0.2755 0.2011 8009TIP3 H180601 0.836 11.174 12.440 -1.9004 -1.0989 -0.3533 8009TIP3 H280602 0.845 11.083 12.319 2.2127 -0.4748 -0.6836 8010TIP3 OH280603 0.401 2.442 1.382 0.0611 0.3362 -0.3256 8010TIP3 H180604 0.349 2.506 1.431 0.8782 0.5086 0.3472 8010TIP3 H280605 0.344 2.414 1.311 -2.3474 -2.0784 2.3093 8011TIP3 OH280606 1.589 1.306 5.134 0.1382 0.1748 -0.3285 8011TIP3 H180607 1.500 1.327 5.163 0.6309 -0.2200 1.5789 8011TIP3 H280608 1.641 1.381 5.163 0.8193 -0.6978 0.7621 8012TIP3 OH280609 5.290 9.292 1.547 0.5194 0.2243 0.3992 8012TIP3 H180610 5.310 9.293 1.453 0.7715 -2.6808 0.3430 8012TIP3 H280611 5.206 9.338 1.554 -1.3481 -2.5127 -1.8076 8013TIP3 OH280612 2.456 9.246 9.967 -0.2070 -0.2508 -0.1131 8013TIP3 H180613 2.428 9.232 9.876 -1.2397 0.9690 -0.0040 8013TIP3 H280614 2.504 9.166 9.989 0.2562 -0.4864 -1.7926 8014TIP3 OH280615 5.384 3.844 2.699 0.2587 -0.3215 0.0634 8014TIP3 H180616 5.478 3.850 2.683 0.1912 0.7358 -0.0156 8014TIP3 H280617 5.364 3.920 2.754 -0.6095 -0.3219 -0.2373 8015TIP3 OH280618 6.118 7.412 10.668 -0.3406 -0.2727 0.0311 8015TIP3 H180619 6.158 7.478 10.612 -0.6767 0.8798 1.1001 8015TIP3 H280620 6.070 7.355 10.607 -0.4959 0.7919 -0.8780 8016TIP3 OH280621 0.728 0.426 2.198 -0.2943 0.1239 0.1420 8016TIP3 H180622 0.710 0.344 2.244 -0.8480 0.7237 1.0111 8016TIP3 H280623 0.820 0.444 2.216 -0.2217 -0.2008 0.1094 8017TIP3 OH280624 4.951 5.521 11.620 0.8685 -0.1068 0.1151 8017TIP3 H180625 5.007 5.598 11.634 1.3988 -0.3522 -0.5712 8017TIP3 H280626 5.000 5.468 11.557 1.4198 -1.9262 1.9665 8018TIP3 OH280627 0.866 0.389 9.539 -0.0852 0.1320 0.1007 8018TIP3 H180628 0.842 0.325 9.606 -1.6943 1.4254 0.8522 8018TIP3 H280629 0.792 0.391 9.479 0.5609 0.2836 -0.7122 8019TIP3 OH280630 11.183 2.075 12.444 0.4246 0.1918 -0.4833 8019TIP3 H180631 11.205 2.050 12.354 -1.6724 -1.0631 -0.7225 8019TIP3 H280632 11.108 2.134 12.435 0.3402 0.2393 0.4378 8020TIP3 OH280633 6.008 9.282 2.328 -0.0353 -0.1311 0.2463 8020TIP3 H180634 6.069 9.255 2.396 0.9344 -0.5741 -0.7627 8020TIP3 H280635 5.932 9.316 2.375 -0.5494 -2.9006 1.5614 8021TIP3 OH280636 8.480 6.012 0.481 0.0085 -0.1910 -0.4819 8021TIP3 H180637 8.446 6.038 0.567 0.1941 1.2184 -0.8139 8021TIP3 H280638 8.402 5.987 0.432 -0.4182 1.4730 -0.7131 8022TIP3 OH280639 6.153 9.739 10.200 0.1283 -0.0435 -0.5387 8022TIP3 H180640 6.095 9.815 10.204 -0.0588 -0.1383 -1.3283 8022TIP3 H280641 6.120 9.680 10.267 0.4574 0.6881 0.2935 8023TIP3 OH280642 3.253 1.617 8.558 0.8051 -0.0745 0.3410 8023TIP3 H180643 3.247 1.642 8.466 0.8745 1.3029 0.6827 8023TIP3 H280644 3.191 1.545 8.567 -2.0183 2.0739 -0.0790 8024TIP3 OH280645 0.342 11.237 13.184 -0.3206 -0.0294 0.3798 8024TIP3 H180646 0.261 11.217 13.136 0.1879 -0.8720 -0.1440 8024TIP3 H280647 0.397 11.282 13.119 -0.2321 0.2452 0.6418 8025TIP3 OH280648 7.226 2.389 2.276 -0.4580 -0.0924 -0.6458 8025TIP3 H180649 7.239 2.435 2.193 -0.8681 -0.7851 -1.1038 8025TIP3 H280650 7.153 2.434 2.318 -0.3894 0.1222 -0.7565 8026TIP3 OH280651 9.032 2.483 12.449 0.7587 -0.0148 0.2206 8026TIP3 H180652 8.960 2.442 12.402 1.4297 -0.2186 -0.6477 8026TIP3 H280653 9.087 2.520 12.381 0.8455 1.2259 0.9256 8027TIP3 OH280654 0.321 6.214 9.064 0.3598 0.0182 0.1368 8027TIP3 H180655 0.355 6.216 9.154 0.7390 1.5465 -0.0207 8027TIP3 H280656 0.328 6.304 9.034 -0.1878 -0.3961 -1.2846 8028TIP3 OH280657 6.738 10.918 11.944 -0.1240 -0.7954 -0.2484 8028TIP3 H180658 6.710 10.964 12.023 0.2937 -1.2777 0.1931 8028TIP3 H280659 6.658 10.881 11.908 -0.3190 -0.5691 -0.0518 8029TIP3 OH280660 10.269 8.163 7.864 0.1426 -0.1865 -0.0941 8029TIP3 H180661 10.247 8.070 7.866 0.2308 -0.2130 -0.3169 8029TIP3 H280662 10.271 8.186 7.771 -0.2839 0.1377 -0.0268 8030TIP3 OH280663 0.576 8.700 9.713 0.3872 0.0918 -0.4597 8030TIP3 H180664 0.663 8.685 9.676 -0.0712 0.9200 -1.9699 8030TIP3 H280665 0.549 8.785 9.678 0.3268 1.5372 2.7039 8031TIP3 OH280666 9.486 2.665 9.074 0.5752 -0.6169 0.7515 8031TIP3 H180667 9.490 2.572 9.051 0.4647 -0.5595 0.4983 8031TIP3 H280668 9.394 2.679 9.100 -0.4117 0.2351 -2.7230 8032TIP3 OH280669 0.235 6.449 10.676 0.3904 0.3109 -0.2631 8032TIP3 H180670 0.239 6.355 10.695 1.5191 0.2175 -0.8450 8032TIP3 H280671 0.184 6.486 10.748 -0.0938 -0.7481 -0.0417 8033TIP3 OH280672 3.651 3.644 12.794 0.5770 0.0351 -0.0225 8033TIP3 H180673 3.598 3.571 12.763 1.8325 -1.4690 1.2241 8033TIP3 H280674 3.709 3.606 12.859 0.4642 2.3968 1.5771 8034TIP3 OH280675 5.608 3.726 12.752 0.6808 -0.2293 -0.1927 8034TIP3 H180676 5.574 3.656 12.807 2.7931 0.2791 1.9072 8034TIP3 H280677 5.663 3.683 12.688 0.5815 -0.6086 -0.0240 8035TIP3 OH280678 4.280 7.703 10.616 0.5829 -0.0620 -0.0053 8035TIP3 H180679 4.323 7.756 10.683 1.0065 -1.4552 0.8558 8035TIP3 H280680 4.312 7.739 10.533 1.5381 0.4609 0.5774 8036TIP3 OH280681 11.415 0.738 0.109 -0.1745 0.1002 -0.5181 8036TIP3 H180682 11.439 0.646 0.122 1.3072 0.7429 2.0703 8036TIP3 H280683 11.495 0.779 0.076 -0.0076 0.8855 0.7966 8037TIP3 OH280684 7.183 3.831 1.331 -0.1527 -0.1478 0.4214 8037TIP3 H180685 7.272 3.799 1.317 0.1413 0.2590 1.2816 8037TIP3 H280686 7.175 3.905 1.270 -0.0072 -0.3700 0.1294 8038TIP3 OH280687 10.780 7.810 0.289 -0.3038 0.4939 -0.1353 8038TIP3 H180688 10.747 7.744 0.228 1.1300 -0.0319 -0.3631 8038TIP3 H280689 10.758 7.893 0.248 -0.7915 0.1588 -0.5662 8039TIP3 OH280690 0.212 6.304 0.247 -0.0898 0.4581 0.0685 8039TIP3 H180691 0.173 6.340 0.326 -1.0190 -0.6886 0.1637 8039TIP3 H280692 0.222 6.379 0.188 -1.0039 1.0399 0.6355 8040TIP3 OH280693 4.480 4.245 2.104 -0.7340 0.2883 -0.0875 8040TIP3 H180694 4.461 4.331 2.067 -2.8347 -0.0857 0.0094 8040TIP3 H280695 4.398 4.197 2.097 -0.4748 -0.7039 2.6388 8041TIP3 OH280696 11.770 2.798 10.679 -0.2426 -0.0678 0.4736 8041TIP3 H180697 11.696 2.857 10.698 -0.2044 0.4962 -0.9908 8041TIP3 H280698 11.836 2.855 10.639 0.0707 -0.9656 -0.3222 8042TIP3 OH280699 7.820 6.105 2.919 -0.1549 0.2357 0.2132 8042TIP3 H180700 7.809 6.198 2.901 -0.3012 0.0710 -0.6176 8042TIP3 H280701 7.777 6.091 3.003 -0.4543 0.8511 0.1665 8043TIP3 OH280702 10.236 9.503 0.252 -0.5870 0.2888 0.2090 8043TIP3 H180703 10.264 9.446 0.180 0.7542 2.1682 -0.8447 8043TIP3 H280704 10.144 9.521 0.234 -0.8037 -0.8388 0.0995 8044TIP3 OH280705 6.832 8.213 4.261 -0.1015 -0.1041 -0.0614 8044TIP3 H180706 6.854 8.133 4.215 -0.1804 -0.0970 -0.1118 8044TIP3 H280707 6.899 8.221 4.329 0.0707 -0.0648 -0.2351 8045TIP3 OH280708 0.567 7.615 2.689 0.3664 -0.5736 0.7171 8045TIP3 H180709 0.650 7.570 2.674 -0.1040 -1.4456 0.6666 8045TIP3 H280710 0.513 7.591 2.614 -0.1998 -0.6581 1.1516 8046TIP3 OH280711 3.743 7.297 1.744 0.1088 0.0857 0.5805 8046TIP3 H180712 3.804 7.249 1.688 -1.5008 0.2200 -1.3737 8046TIP3 H280713 3.749 7.388 1.715 0.4546 0.4643 1.7822 8047TIP3 OH280714 9.940 7.918 1.880 -0.2075 -0.3901 0.0006 8047TIP3 H180715 9.896 7.914 1.965 -0.4882 1.4985 -0.0064 8047TIP3 H280716 9.870 7.907 1.816 -0.2520 -0.1141 0.0025 8048TIP3 OH280717 5.281 9.247 9.383 0.0254 0.1348 -0.0967 8048TIP3 H180718 5.264 9.167 9.335 -0.9247 1.1862 -1.5979 8048TIP3 H280719 5.276 9.221 9.475 -1.6631 -1.2655 -0.5292 8049TIP3 OH280720 4.933 10.285 12.800 0.3721 -0.1034 -0.0291 8049TIP3 H180721 4.857 10.244 12.840 -1.1848 2.7852 0.2479 8049TIP3 H280722 4.982 10.323 12.873 -0.1819 1.5257 -0.4523 8050TIP3 OH280723 6.578 0.935 1.674 -0.4515 0.2084 -0.4795 8050TIP3 H180724 6.486 0.921 1.649 -0.8461 -0.8004 1.3651 8050TIP3 H280725 6.573 0.978 1.760 0.8184 0.3250 -0.4438 8051TIP3 OH280726 7.984 1.580 3.619 -0.1033 0.5707 -0.0047 8051TIP3 H180727 7.974 1.673 3.637 2.1647 1.1819 -1.4411 8051TIP3 H280728 8.064 1.574 3.566 -1.4130 -1.9332 -1.9343 8052TIP3 OH280729 10.566 0.285 11.342 -0.3008 0.3512 -0.4567 8052TIP3 H180730 10.478 0.295 11.306 -0.0494 0.6621 -0.9954 8052TIP3 H280731 10.553 0.280 11.436 -0.9316 -0.0210 -0.5570 8053TIP3 OH280732 1.230 0.015 12.851 0.2650 0.0731 0.0873 8053TIP3 H180733 1.253 0.102 12.886 0.0548 0.5909 -1.0063 8053TIP3 H280734 1.213 0.031 12.759 0.5858 -1.2138 -0.2105 8054TIP3 OH280735 2.107 0.612 10.934 -0.7829 -0.0286 -0.6136 8054TIP3 H180736 2.128 0.528 10.975 0.6889 0.8504 0.5564 8054TIP3 H280737 2.150 0.677 10.990 -1.2665 1.4565 -1.8982 8055TIP3 OH280738 3.771 1.207 12.470 -0.4230 -0.4967 0.0293 8055TIP3 H180739 3.702 1.155 12.510 -1.7203 0.7334 -0.5339 8055TIP3 H280740 3.846 1.197 12.528 -1.5609 -0.5734 1.5297 8056TIP3 OH280741 7.370 9.225 2.687 -0.2519 -0.3462 0.2508 8056TIP3 H180742 7.345 9.274 2.609 -0.7761 -0.2836 0.4568 8056TIP3 H280743 7.451 9.180 2.662 -0.5788 -0.5700 -0.4253 8057TIP3 OH280744 4.915 9.337 9.220 0.1584 0.0372 0.5926 8057TIP3 H180745 4.869 9.421 9.216 -0.9536 -0.5772 -0.0118 8057TIP3 H280746 4.987 9.345 9.158 -0.2991 0.3373 0.1012 8058TIP3 OH280747 4.947 7.164 11.656 -0.1147 -0.2977 0.4115 8058TIP3 H180748 4.947 7.183 11.562 1.1447 -1.3179 0.1817 8058TIP3 H280749 5.005 7.088 11.666 -0.4161 -0.3634 1.9862 8059TIP3 OH280750 0.946 9.555 1.927 -0.2043 -0.2475 -0.3897 8059TIP3 H180751 0.882 9.508 1.874 0.2731 -1.2086 -0.1191 8059TIP3 H280752 1.031 9.527 1.894 0.0954 -0.0239 0.1654 8060TIP3 OH280753 9.675 4.221 10.217 -0.4180 -0.4126 0.2476 8060TIP3 H180754 9.680 4.126 10.212 -2.2846 -0.6455 1.6736 8060TIP3 H280755 9.669 4.240 10.311 -2.3235 0.9189 -0.0864 8061TIP3 OH280756 11.157 2.339 2.772 -0.6050 0.1061 -0.0748 8061TIP3 H180757 11.079 2.369 2.818 -0.0423 0.2330 0.7996 8061TIP3 H280758 11.211 2.299 2.839 0.1786 0.1999 -0.6414 8062TIP3 OH280759 7.289 2.317 12.053 -0.3038 0.1774 0.1367 8062TIP3 H180760 7.218 2.357 12.002 -0.2103 0.3464 0.1398 8062TIP3 H280761 7.369 2.353 12.016 -0.2840 2.3334 2.0584 8063TIP3 OH280762 0.766 6.860 4.989 0.0697 0.2342 0.0085 8063TIP3 H180763 0.826 6.906 5.048 0.8882 -2.3340 1.3119 8063TIP3 H280764 0.735 6.928 4.930 3.2307 1.9639 0.1066 8064TIP3 OH280765 2.397 6.342 11.972 0.0429 0.4565 0.5988 8064TIP3 H180766 2.315 6.384 11.999 -0.5298 -0.8883 1.0447 8064TIP3 H280767 2.389 6.333 11.877 -0.9425 -0.8358 0.7719 8065TIP3 OH280768 1.530 4.853 8.178 0.2173 -0.3594 -0.3517 8065TIP3 H180769 1.489 4.789 8.120 0.0413 -0.5568 -0.0113 8065TIP3 H280770 1.624 4.840 8.167 0.1825 -0.5362 -0.4339 8066TIP3 OH280771 0.013 8.883 9.365 -0.1627 0.7820 0.1178 8066TIP3 H180772 -0.019 8.796 9.389 -0.6775 0.5121 -1.4298 8066TIP3 H280773 0.063 8.869 9.284 0.1088 1.8643 0.0828 8067TIP3 OH280774 1.246 1.419 8.056 0.2598 0.0512 -0.1978 8067TIP3 H180775 1.216 1.331 8.035 1.2916 -0.1205 -1.0063 8067TIP3 H280776 1.341 1.417 8.043 0.2519 1.4035 -0.6629 8068TIP3 OH280777 5.150 2.926 2.590 0.0313 0.0500 0.0905 8068TIP3 H180778 5.189 3.004 2.551 -0.3404 1.1925 1.8944 8068TIP3 H280779 5.070 2.958 2.632 -1.6648 -1.8101 -1.4905 8069TIP3 OH280780 10.422 6.837 7.652 -0.3921 -0.1929 0.2878 8069TIP3 H180781 10.364 6.841 7.575 -0.0639 0.9979 0.0767 8069TIP3 H280782 10.476 6.760 7.638 0.1653 0.4172 -1.0645 8070TIP3 OH280783 9.049 5.163 8.404 0.6088 0.1634 -0.0413 8070TIP3 H180784 9.077 5.173 8.313 0.6664 -1.3146 -0.2127 8070TIP3 H280785 8.954 5.155 8.398 0.4028 1.9326 0.2373 8071TIP3 OH280786 8.819 10.017 13.124 -0.3844 0.1783 0.7981 8071TIP3 H180787 8.799 9.923 13.128 -0.8252 0.3138 2.2811 8071TIP3 H280788 8.914 10.021 13.129 -0.4129 -0.1595 1.7499 8072TIP3 OH280789 1.760 10.307 3.033 0.2399 -0.1634 0.1121 8072TIP3 H180790 1.715 10.269 3.109 0.5874 -0.3024 0.2512 8072TIP3 H280791 1.692 10.353 2.985 -0.1788 -0.9084 -0.0245 8073TIP3 OH280792 3.067 1.330 9.898 -0.3757 -0.7226 0.1064 8073TIP3 H180793 3.141 1.281 9.862 -0.5760 -0.7379 -0.2850 8073TIP3 H280794 2.999 1.265 9.912 -0.4599 -0.6403 0.0791 8074TIP3 OH280795 5.491 7.952 5.048 -0.5492 0.2179 0.2171 8074TIP3 H180796 5.577 7.916 5.026 0.5574 1.0711 2.8103 8074TIP3 H280797 5.429 7.882 5.025 1.1788 -1.8667 1.6168 8075TIP3 OH280798 3.483 9.079 11.034 0.2518 0.1867 -0.0062 8075TIP3 H180799 3.520 9.133 11.104 1.7826 0.4190 -0.9627 8075TIP3 H280800 3.536 8.999 11.034 -1.0345 -0.7035 0.4034 8076TIP3 OH280801 3.013 6.791 0.579 -0.4644 0.0607 -0.0111 8076TIP3 H180802 2.966 6.794 0.496 -1.1351 -0.3060 0.3522 8076TIP3 H280803 2.960 6.735 0.635 1.9568 -3.1130 -0.5936 8077TIP3 OH280804 3.703 8.757 0.940 -0.5333 -0.0656 0.2814 8077TIP3 H180805 3.791 8.737 0.970 0.2800 0.5910 -1.5367 8077TIP3 H280806 3.666 8.672 0.916 -0.2263 -0.2929 0.6088 8078TIP3 OH280807 6.725 5.064 1.698 -1.0551 0.7807 -0.8387 8078TIP3 H180808 6.671 4.987 1.718 -1.6360 0.8922 -1.9208 8078TIP3 H280809 6.815 5.030 1.692 -0.5532 0.9172 3.1039 8079TIP3 OH280810 4.867 5.949 9.633 -0.3456 0.3977 -0.7417 8079TIP3 H180811 4.791 5.992 9.595 -0.4891 -0.3658 -1.3501 8079TIP3 H280812 4.914 6.019 9.678 -0.9183 1.0534 -1.1334 8080TIP3 OH280813 1.746 5.701 11.904 0.4250 -0.0277 0.1933 8080TIP3 H180814 1.669 5.648 11.881 0.8056 -0.6714 0.3655 8080TIP3 H280815 1.736 5.781 11.853 -0.3105 -0.1446 0.1361 8081TIP3 OH280816 7.380 2.625 11.170 -0.3127 -0.4437 0.0317 8081TIP3 H180817 7.410 2.682 11.100 0.3395 -0.2764 0.4438 8081TIP3 H280818 7.299 2.666 11.201 -0.2362 -0.1429 -0.1629 8082TIP3 OH280819 2.194 5.601 9.847 -0.3935 -0.0769 0.3690 8082TIP3 H180820 2.176 5.510 9.869 0.2139 -0.4982 -0.8322 8082TIP3 H280821 2.278 5.599 9.802 0.1893 1.2291 1.3466 8083TIP3 OH280822 2.464 3.138 11.239 0.1681 0.2698 -0.2715 8083TIP3 H180823 2.400 3.067 11.224 -0.9827 0.9561 1.0967 8083TIP3 H280824 2.547 3.093 11.252 -0.6333 -0.9014 1.0590 8084TIP3 OH280825 1.091 9.572 11.717 -0.3031 -0.4296 0.2869 8084TIP3 H180826 1.152 9.627 11.668 0.4100 0.4460 2.0921 8084TIP3 H280827 1.098 9.486 11.675 -1.6294 0.7927 -2.7624 8085TIP3 OH280828 10.570 0.402 11.913 -0.6243 -0.0334 0.1446 8085TIP3 H180829 10.539 0.313 11.931 2.5868 -1.0848 1.0952 8085TIP3 H280830 10.500 0.442 11.862 -2.5668 -2.7906 0.4441 8086TIP3 OH280831 6.058 4.672 2.172 0.0819 0.4706 0.5068 8086TIP3 H180832 6.088 4.694 2.260 -0.0242 0.4565 0.5470 8086TIP3 H280833 6.118 4.718 2.113 1.2431 -0.9023 0.5616 8087TIP3 OH280834 4.816 6.657 4.289 0.2660 -0.4475 -0.0877 8087TIP3 H180835 4.810 6.710 4.210 1.1698 0.6926 0.5680 8087TIP3 H280836 4.837 6.569 4.258 -1.0928 -0.4122 -1.1958 8088TIP3 OH280837 0.904 2.881 4.612 -1.0118 -0.4591 0.2558 8088TIP3 H180838 0.867 2.806 4.660 -0.9000 0.0261 1.1243 8088TIP3 H280839 0.973 2.842 4.558 -0.6588 -0.9402 1.0286 8089TIP3 OH280840 1.614 2.531 1.470 0.1061 -0.2349 0.2721 8089TIP3 H180841 1.588 2.509 1.559 1.3973 0.1694 0.7694 8089TIP3 H280842 1.567 2.468 1.415 2.1461 -3.0016 1.4775 8090TIP3 OH280843 0.274 11.153 12.247 0.0622 0.3663 -0.3050 8090TIP3 H180844 0.335 11.201 12.303 -0.2471 0.6540 -0.2114 8090TIP3 H280845 0.325 11.133 12.169 0.1471 1.0056 -0.4216 8091TIP3 OH280846 4.646 3.509 11.368 -0.1975 0.0301 -0.3629 8091TIP3 H180847 4.716 3.467 11.319 -1.2668 0.3225 -2.2350 8091TIP3 H280848 4.613 3.577 11.310 -1.3074 0.6284 0.9132 8092TIP3 OH280849 3.125 11.569 1.417 -0.0450 0.1265 0.1574 8092TIP3 H180850 3.045 11.620 1.428 -0.5383 -0.9392 1.7412 8092TIP3 H280851 3.169 11.574 1.501 1.4718 0.5221 -0.6319 8093TIP3 OH280852 0.216 0.872 1.342 0.0131 0.2862 -0.0302 8093TIP3 H180853 0.181 0.873 1.253 -1.6981 -0.0184 0.5919 8093TIP3 H280854 0.295 0.925 1.338 -0.5601 1.0837 -1.5299 8094TIP3 OH280855 2.045 5.898 1.340 -0.8463 -0.2338 -0.2211 8094TIP3 H180856 1.976 5.887 1.275 -0.6869 -1.1498 -0.2446 8094TIP3 H280857 2.047 5.815 1.387 -1.5919 0.6996 1.5834 8095TIP3 OH280858 6.000 8.885 5.447 -0.3466 -0.2418 -0.3162 8095TIP3 H180859 5.951 8.811 5.411 0.9974 -1.3998 0.1442 8095TIP3 H280860 5.946 8.961 5.427 -0.3530 -0.9313 -3.5809 8096TIP3 OH280861 11.028 3.914 12.291 -0.0678 1.1590 0.1159 8096TIP3 H180862 11.115 3.874 12.296 1.2628 3.7417 -0.7140 8096TIP3 H280863 10.999 3.896 12.201 -0.9754 -0.6597 0.7115 8097TIP3 OH280864 5.983 6.860 1.702 0.4153 -0.0117 0.1617 8097TIP3 H180865 6.036 6.797 1.751 1.1599 0.0163 -0.5761 8097TIP3 H280866 5.932 6.906 1.768 -0.8587 -2.0186 0.6517 8098TIP3 OH280867 10.031 0.003 2.863 -0.6915 0.5503 -0.4926 8098TIP3 H180868 9.961 -0.039 2.913 0.6994 -0.3769 0.7699 8098TIP3 H280869 10.075 0.060 2.927 1.2258 -0.7847 -0.5384 8099TIP3 OH280870 2.429 5.894 12.434 -0.3012 -0.3637 -0.1318 8099TIP3 H180871 2.338 5.920 12.448 0.4859 2.5878 0.2622 8099TIP3 H280872 2.448 5.832 12.504 -1.8816 -0.7374 0.0027 8100TIP3 OH280873 5.624 5.023 9.457 0.2388 0.3866 -0.1207 8100TIP3 H180874 5.553 4.960 9.447 0.0322 0.9300 -2.6911 8100TIP3 H280875 5.591 5.103 9.416 1.9828 0.9195 -0.5951 8101TIP3 OH280876 10.193 5.669 1.291 0.7322 0.3653 0.0695 8101TIP3 H180877 10.274 5.693 1.336 0.3151 1.9499 0.0306 8101TIP3 H280878 10.164 5.750 1.248 -0.8742 -0.1545 0.1011 8102TIP3 OH280879 2.364 1.487 12.368 0.8897 -0.1812 -0.4731 8102TIP3 H180880 2.456 1.470 12.389 0.8732 0.8603 0.5915 8102TIP3 H280881 2.366 1.523 12.280 1.5045 -0.2312 -0.4846 8103TIP3 OH280882 11.098 6.497 2.357 -0.2921 -0.3247 0.3031 8103TIP3 H180883 11.062 6.532 2.275 0.6013 1.7001 0.6939 8103TIP3 H280884 11.043 6.535 2.425 -0.3284 -1.0670 0.6877 8104TIP3 OH280885 11.079 8.093 10.872 -0.2869 0.8235 0.4863 8104TIP3 H180886 10.995 8.086 10.826 -0.8375 1.0558 1.4398 8104TIP3 H280887 11.120 8.008 10.860 -0.7175 0.6584 0.1412 8105TIP3 OH280888 9.884 8.681 0.388 0.1919 0.1056 -0.2306 8105TIP3 H180889 9.838 8.676 0.304 -0.2155 0.2102 -0.0154 8105TIP3 H280890 9.935 8.763 0.382 -0.3674 0.4658 -0.1104 8106TIP3 OH280891 9.875 9.291 4.415 -0.4191 0.6850 -0.1691 8106TIP3 H180892 9.829 9.211 4.390 1.6126 -0.4037 -0.5991 8106TIP3 H280893 9.867 9.348 4.339 -0.9490 0.4619 -0.2832 8107TIP3 OH280894 1.449 4.914 1.276 -0.1186 -0.0721 -0.6071 8107TIP3 H180895 1.382 4.885 1.338 -0.7740 0.2922 -1.1369 8107TIP3 H280896 1.408 4.904 1.190 -0.7647 3.3127 -0.8080 8108TIP3 OH280897 8.563 1.274 12.860 0.3102 0.1476 -0.0705 8108TIP3 H180898 8.537 1.319 12.780 0.4359 -2.5709 -1.7844 8108TIP3 H280899 8.601 1.342 12.916 2.1801 1.8459 -3.1635 8109TIP3 OH280900 6.893 1.069 12.396 -0.3388 -0.0187 0.5538 8109TIP3 H180901 6.966 1.115 12.356 0.6625 -0.1916 2.1287 8109TIP3 H280902 6.927 1.037 12.479 -1.0352 -3.4432 -0.3465 8110TIP3 OH280903 9.063 1.839 9.703 -0.2739 0.2222 -0.1438 8110TIP3 H180904 9.057 1.744 9.694 -0.3319 0.3365 -1.4523 8110TIP3 H280905 9.157 1.858 9.693 -0.1746 0.2595 0.7462 8111TIP3 OH280906 5.188 10.598 2.214 0.0570 0.3964 0.2135 8111TIP3 H180907 5.146 10.684 2.224 1.4070 1.1573 -0.4585 8111TIP3 H280908 5.281 10.615 2.229 0.3338 -0.9676 0.1207 8112TIP3 OH280909 0.291 9.526 9.662 -0.3768 -0.1152 0.1011 8112TIP3 H180910 0.333 9.607 9.631 0.7141 -0.6643 0.0972 8112TIP3 H280911 0.277 9.540 9.755 -1.3579 0.5616 -0.1340 8113TIP3 OH280912 0.817 6.473 2.245 -0.1213 0.4801 0.3490 8113TIP3 H180913 0.728 6.449 2.220 0.2254 -1.5330 0.8733 8113TIP3 H280914 0.823 6.452 2.338 1.3734 -1.1586 -0.0416 8114TIP3 OH280915 2.117 6.345 4.925 1.0524 0.3386 0.6782 8114TIP3 H180916 2.092 6.254 4.909 0.2891 0.4764 1.0334 8114TIP3 H280917 2.210 6.349 4.903 0.9260 -0.3612 -0.0179 8115TIP3 OH280918 1.115 5.606 3.385 0.7856 -0.0070 0.4527 8115TIP3 H180919 1.036 5.553 3.401 1.9756 -1.8633 0.3908 8115TIP3 H280920 1.097 5.650 3.302 0.0014 -0.7884 0.1853 8116TIP3 OH280921 5.891 10.165 2.563 0.1076 -0.2192 0.0821 8116TIP3 H180922 5.944 10.245 2.560 -0.1956 -0.0513 -1.8474 8116TIP3 H280923 5.800 10.196 2.567 -0.0328 -0.4365 -1.0999 8117TIP3 OH280924 11.013 8.618 2.440 -0.0494 -0.1614 -0.0494 8117TIP3 H180925 11.000 8.614 2.535 0.8933 -0.9566 0.0737 8117TIP3 H280926 11.045 8.707 2.424 1.6179 -0.5774 0.6722 8118TIP3 OH280927 3.366 7.560 11.630 0.8329 -0.2082 -0.0900 8118TIP3 H180928 3.303 7.569 11.701 -0.4461 1.3294 -1.3282 8118TIP3 H280929 3.428 7.632 11.644 0.4274 0.2612 -0.6308 8119TIP3 OH280930 7.733 11.175 1.666 -0.3879 -0.1737 -0.1610 8119TIP3 H180931 7.699 11.166 1.577 2.1324 0.0612 -1.2208 8119TIP3 H280932 7.818 11.218 1.655 -0.3033 0.4780 2.4353 8120TIP3 OH280933 8.353 10.889 1.506 -0.4602 0.2881 -0.1330 8120TIP3 H180934 8.391 10.940 1.435 0.8926 0.8251 0.9261 8120TIP3 H280935 8.270 10.857 1.471 0.3234 0.2324 -2.0652 8121TIP3 OH280936 4.030 0.725 11.709 0.9324 0.7637 -0.3768 8121TIP3 H180937 4.044 0.814 11.741 4.1417 -0.4942 2.3977 8121TIP3 H280938 4.085 0.718 11.631 2.0117 0.8583 0.3426 8122TIP3 OH280939 3.833 7.609 3.560 -0.6210 0.6179 -0.0291 8122TIP3 H180940 3.766 7.635 3.496 -0.9811 -1.0514 -0.3685 8122TIP3 H280941 3.795 7.633 3.645 -1.4530 0.1397 -0.2493 8123TIP3 OH280942 8.440 3.160 0.436 0.5957 0.7647 0.3518 8123TIP3 H180943 8.395 3.117 0.509 2.6161 -0.4766 0.9636 8123TIP3 H280944 8.491 3.090 0.395 1.0372 1.8498 -1.0236 8124TIP3 OH280945 9.490 5.920 1.543 -0.3767 0.3596 -0.6935 8124TIP3 H180946 9.551 5.903 1.470 0.5432 1.2797 -0.1723 8124TIP3 H280947 9.458 5.834 1.568 2.9742 -0.6116 0.9033 8125TIP3 OH280948 6.102 3.768 9.788 0.0825 0.0486 0.5221 8125TIP3 H180949 6.034 3.789 9.852 0.4726 1.1781 0.5777 8125TIP3 H280950 6.054 3.746 9.708 -0.4043 -1.2438 1.1332 8126TIP3 OH280951 5.303 5.943 3.144 0.4029 0.5323 0.5237 8126TIP3 H180952 5.399 5.940 3.142 0.4198 0.8958 0.7137 8126TIP3 H280953 5.278 5.861 3.186 0.5829 -0.0803 -0.5079 8127TIP3 OH280954 4.934 4.230 2.919 0.1425 -0.1511 0.0146 8127TIP3 H180955 4.857 4.238 2.975 1.4731 0.1692 1.8811 8127TIP3 H280956 4.995 4.176 2.970 0.9304 -0.9272 -1.6849 8128TIP3 OH280957 4.574 4.674 1.060 -0.0612 0.0880 0.1301 8128TIP3 H180958 4.655 4.698 1.105 0.5836 -0.6976 -0.5654 8128TIP3 H280959 4.510 4.739 1.088 0.8034 0.7057 0.7158 8129TIP3 OH280960 4.029 11.424 2.505 -0.0207 -0.1119 -0.2894 8129TIP3 H180961 3.982 11.398 2.426 -0.4767 1.1214 -0.4391 8129TIP3 H280962 3.964 11.421 2.575 0.3376 -1.0149 0.0363 8130TIP3 OH280963 0.653 9.888 8.990 -0.0845 0.3382 -0.2363 8130TIP3 H180964 0.709 9.930 9.055 -0.6815 1.0946 -0.1879 8130TIP3 H280965 0.583 9.847 9.042 1.8429 -3.0398 -0.0529 8131TIP3 OH280966 10.908 8.339 8.374 0.8108 -0.6079 -0.4794 8131TIP3 H180967 10.906 8.435 8.382 -1.2434 -0.7072 0.9930 8131TIP3 H280968 10.837 8.319 8.313 0.5786 -1.2247 -0.0203 8132TIP3 OH280969 1.588 9.515 11.954 -0.0173 -0.7239 0.1557 8132TIP3 H180970 1.595 9.488 12.045 0.4905 -0.5937 0.1578 8132TIP3 H280971 1.507 9.566 11.950 -1.3677 -2.7607 0.0183 8133TIP3 OH280972 0.054 3.924 8.156 0.0073 0.4611 -0.8937 8133TIP3 H180973 0.125 3.908 8.218 0.1252 0.3478 -1.0537 8133TIP3 H280974 0.063 4.017 8.133 0.4514 0.3189 -1.3283 8134TIP3 OH280975 9.539 9.697 12.843 -0.0054 0.2121 -0.2654 8134TIP3 H180976 9.614 9.739 12.885 1.7117 -1.1427 -1.8533 8134TIP3 H280977 9.556 9.704 12.749 -1.0308 -1.5807 -0.6398 8135TIP3 OH280978 0.641 3.477 0.305 -0.1416 -0.6142 -0.4566 8135TIP3 H180979 0.630 3.394 0.260 1.7278 -1.8181 1.1265 8135TIP3 H280980 0.575 3.476 0.375 -1.7231 0.3815 -1.8492 8136TIP3 OH280981 6.161 11.301 10.085 0.0867 -0.1306 -0.2168 8136TIP3 H180982 6.085 11.246 10.067 0.7724 -1.2558 0.1668 8136TIP3 H280983 6.219 11.287 10.010 0.1918 0.2120 -0.2023 8137TIP3 OH280984 1.503 6.761 4.886 -0.4285 0.1365 0.4385 8137TIP3 H180985 1.471 6.845 4.854 1.2608 0.4044 -0.6736 8137TIP3 H280986 1.566 6.784 4.954 1.4769 -0.0816 -1.1711 8138TIP3 OH280987 11.394 9.108 3.218 -0.0257 0.1398 -0.2512 8138TIP3 H180988 11.307 9.121 3.255 -0.2108 1.0028 -0.9425 8138TIP3 H280989 11.407 9.184 3.161 0.4596 -0.8551 -1.5266 8139TIP3 OH280990 7.614 7.984 4.277 -0.2696 -0.0361 0.2464 8139TIP3 H180991 7.523 7.954 4.268 -1.0114 0.8604 3.5031 8139TIP3 H280992 7.623 8.053 4.211 -1.6648 -0.6943 -0.6851 8140TIP3 OH280993 7.710 3.680 11.697 -0.3373 0.0590 -0.5472 8140TIP3 H180994 7.631 3.660 11.647 -1.2452 1.8713 0.0598 8140TIP3 H280995 7.687 3.660 11.787 0.5694 -1.1614 -0.5582 8141TIP3 OH280996 6.440 1.507 3.714 -0.4771 -0.2930 -0.4800 8141TIP3 H180997 6.436 1.602 3.727 -0.4619 -0.0812 -1.8669 8141TIP3 H280998 6.512 1.478 3.770 0.2129 0.6751 -0.8446 8142TIP3 OH280999 0.103 11.779 0.261 -0.1941 -0.2963 -0.2719 8142TIP3 H181000 0.145 11.865 0.256 0.3241 -0.4766 0.7041 8142TIP3 H281001 0.172 11.720 0.292 -0.3386 -1.2203 -1.6006 8143TIP3 OH281002 8.682 1.422 10.074 0.1128 -0.3407 -0.0325 8143TIP3 H181003 8.695 1.517 10.075 2.8761 -0.6387 0.2307 8143TIP3 H281004 8.624 1.405 10.148 -0.8610 1.1632 -0.3966 8144TIP3 OH281005 11.653 10.769 12.908 -0.5569 0.1805 -0.4105 8144TIP3 H181006 11.632 10.826 12.834 2.1207 2.9291 0.7245 8144TIP3 H281007 11.593 10.797 12.977 0.0993 0.9873 -0.1541 8145TIP3 OH281008 0.121 10.273 0.175 0.2331 -0.3306 0.9986 8145TIP3 H181009 0.114 10.268 0.271 0.6705 -1.3935 0.9893 8145TIP3 H281010 0.077 10.195 0.144 0.8062 -0.4150 0.3741 8146TIP3 OH281011 3.609 6.973 9.171 -0.1608 -0.2154 0.2675 8146TIP3 H181012 3.522 6.947 9.141 0.1794 0.3514 -1.2499 8146TIP3 H281013 3.660 6.892 9.170 -0.1899 -0.2288 -0.5768 8147TIP3 OH281014 3.587 5.613 0.497 0.6131 0.2724 -0.8113 8147TIP3 H181015 3.501 5.654 0.497 -0.5062 -1.9238 -0.7598 8147TIP3 H281016 3.638 5.664 0.434 -0.7483 1.5447 -0.9323 8148TIP3 OH281017 7.928 11.704 9.347 -0.1779 0.1338 0.4020 8148TIP3 H181018 7.850 11.654 9.322 0.0947 -0.8347 1.4323 8148TIP3 H281019 7.931 11.776 9.283 -0.7287 -0.9857 -0.9462 8149TIP3 OH281020 2.291 11.467 11.444 -0.5245 0.4149 0.0621 8149TIP3 H181021 2.261 11.396 11.388 0.1584 -0.8028 1.1860 8149TIP3 H281022 2.386 11.468 11.434 -0.4213 0.3838 0.9439 8150TIP3 OH281023 10.973 1.699 11.135 -0.0317 -0.2192 -0.0639 8150TIP3 H181024 11.028 1.774 11.113 0.7462 -1.0472 -1.0547 8150TIP3 H281025 11.020 1.654 11.205 -0.3428 0.0456 0.3158 8151TIP3 OH281026 4.639 11.015 10.940 0.2560 -0.0033 -0.5165 8151TIP3 H181027 4.679 11.007 10.854 1.7462 1.7569 -0.0570 8151TIP3 H281028 4.622 10.925 10.967 0.2981 -0.6063 -2.3859 8152TIP3 OH281029 9.680 8.279 1.869 0.1633 0.0986 -0.6094 8152TIP3 H181030 9.649 8.346 1.929 1.1131 1.0012 -1.0814 8152TIP3 H281031 9.651 8.196 1.907 0.8644 0.6259 1.1833 8153TIP3 OH281032 11.620 0.061 1.445 0.4343 0.3170 0.2002 8153TIP3 H181033 11.625 0.026 1.534 -1.5267 1.2398 0.7406 8153TIP3 H281034 11.652 -0.009 1.389 -0.7180 -1.2797 1.4509 8154TIP3 OH281035 0.266 9.143 12.527 0.5344 -0.5006 0.2833 8154TIP3 H181036 0.187 9.184 12.491 0.5054 -0.4008 0.4602 8154TIP3 H281037 0.233 9.070 12.580 0.5074 0.1483 1.1686 8155TIP3 OH281038 5.248 6.865 12.259 -0.4128 0.5096 0.0103 8155TIP3 H181039 5.176 6.815 12.220 -1.3264 2.9003 -1.6122 8155TIP3 H281040 5.325 6.811 12.244 -1.2225 -0.1234 -2.3521 8156TIP3 OH281041 6.946 7.353 2.906 -0.4757 0.5420 -0.0441 8156TIP3 H181042 6.913 7.286 2.846 1.4232 0.2376 -0.7962 8156TIP3 H281043 6.878 7.359 2.973 -0.8451 -1.9331 -0.0919 8157TIP3 OH281044 3.473 3.545 10.487 0.3454 0.3174 0.2526 8157TIP3 H181045 3.495 3.612 10.552 -2.8859 2.0290 -0.1942 8157TIP3 H281046 3.520 3.572 10.408 -0.3296 1.7033 0.2835 8158TIP3 OH281047 4.993 11.265 2.184 0.0361 -0.0606 -0.3976 8158TIP3 H181048 5.073 11.268 2.132 -0.6642 1.5641 -1.4888 8158TIP3 H281049 4.925 11.241 2.121 -0.7300 1.2482 -0.1121 8159TIP3 OH281050 10.763 6.792 12.735 -0.2639 -0.1546 0.1569 8159TIP3 H181051 10.839 6.816 12.682 -0.5982 -0.2646 -0.3800 8159TIP3 H281052 10.700 6.864 12.721 -0.5262 -0.4020 0.0488 8160TIP3 OH281053 0.909 8.522 1.893 -0.8128 0.3874 0.0372 8160TIP3 H181054 0.822 8.545 1.925 -0.2094 2.3440 0.3725 8160TIP3 H281055 0.964 8.523 1.972 0.1844 2.7026 -0.6189 8161TIP3 OH281056 1.876 2.210 2.777 0.4188 0.3131 -0.3843 8161TIP3 H181057 1.965 2.219 2.810 0.3924 -0.8205 0.0569 8161TIP3 H281058 1.886 2.172 2.690 0.3542 -2.3782 0.6655 8162TIP3 OH281059 0.971 8.057 11.641 -0.1874 0.8844 0.3908 8162TIP3 H181060 0.930 8.142 11.628 0.3575 0.7848 -3.0941 8162TIP3 H281061 1.065 8.074 11.629 0.0535 -0.0049 0.9156 8163TIP3 OH281062 9.204 7.558 12.752 0.0772 -0.4683 -0.0919 8163TIP3 H181063 9.268 7.526 12.816 0.4899 -1.3543 -0.9111 8163TIP3 H281064 9.248 7.548 12.667 -0.3785 0.8705 -0.5153 8164TIP3 OH281065 3.691 0.685 3.085 0.2409 -0.4114 -0.0863 8164TIP3 H181066 3.751 0.756 3.061 -1.0102 0.6416 -0.2233 8164TIP3 H281067 3.727 0.650 3.166 2.2559 -1.2929 -1.2872 8165TIP3 OH281068 4.267 1.381 9.121 -0.9712 0.6028 0.2706 8165TIP3 H181069 4.285 1.442 9.050 -1.1111 1.2682 0.7879 8165TIP3 H281070 4.174 1.360 9.112 -1.0322 0.8324 0.3676 8166TIP3 OH281071 4.448 0.818 3.553 -0.2043 0.4437 -0.2673 8166TIP3 H181072 4.405 0.902 3.571 -1.1357 -0.1800 0.5692 8166TIP3 H281073 4.536 0.827 3.589 -0.2004 1.1629 -0.4496 8167TIP3 OH281074 2.328 6.704 9.438 -0.0112 -0.6082 0.5999 8167TIP3 H181075 2.238 6.735 9.425 0.0092 -1.1328 -1.0190 8167TIP3 H281076 2.372 6.776 9.481 -0.9912 -0.0020 0.6250 8168TIP3 OH281077 10.109 8.864 11.644 -0.5893 0.4670 0.1722 8168TIP3 H181078 10.155 8.781 11.629 -0.9952 -0.0423 1.5439 8168TIP3 H281079 10.101 8.903 11.558 0.5203 -0.4418 -0.3753 8169TIP3 OH281080 9.991 2.090 10.048 0.1951 1.0814 0.2491 8169TIP3 H181081 10.072 2.044 10.070 -0.5912 0.2452 1.5335 8169TIP3 H281082 9.941 2.026 9.997 -0.1108 1.1884 0.4105 8170TIP3 OH281083 0.131 4.789 0.047 -0.0353 0.0869 0.1197 8170TIP3 H181084 0.040 4.802 0.072 -0.2874 -2.0498 0.5643 8170TIP3 H281085 0.134 4.811 -0.046 -0.8740 0.7200 0.2389 8171TIP3 OH281086 11.059 3.080 11.956 0.1143 -1.5429 0.0121 8171TIP3 H181087 11.028 3.080 11.865 0.0909 -0.2643 0.0058 8171TIP3 H281088 10.997 3.023 12.002 -1.2424 -0.4191 -0.3476 8172TIP3 OH281089 3.241 10.040 3.061 -0.2895 -0.0486 0.2223 8172TIP3 H181090 3.294 10.045 3.140 -0.5691 1.7197 0.3471 8172TIP3 H281091 3.190 10.121 3.061 -0.7083 -0.2608 -1.4722 8173TIP3 OH281092 6.794 9.973 3.140 -0.3172 0.7024 0.1537 8173TIP3 H181093 6.738 9.903 3.172 0.1640 0.2418 -0.0007 8173TIP3 H281094 6.850 9.931 3.074 -0.5847 1.4074 -0.5345 8174TIP3 OH281095 4.398 3.364 1.415 -0.4389 0.2498 -0.2184 8174TIP3 H181096 4.347 3.445 1.408 -1.6398 -0.3503 1.0360 8174TIP3 H281097 4.348 3.300 1.364 0.0052 0.0783 -0.4365 8175TIP3 OH281098 0.023 8.466 11.790 0.0842 -0.2900 -0.1408 8175TIP3 H181099 0.088 8.424 11.846 -0.5489 -1.7332 -0.4557 8175TIP3 H281100 0.043 8.435 11.702 -0.4537 0.0033 -0.3682 8176TIP3 OH281101 10.699 0.673 0.665 -0.9504 0.0777 0.5554 8176TIP3 H181102 10.739 0.687 0.580 -1.8380 -0.2047 0.0761 8176TIP3 H281103 10.759 0.614 0.711 0.2814 1.3914 0.7123 8177TIP3 OH281104 11.027 8.963 3.646 0.1583 -0.0556 0.0914 8177TIP3 H181105 11.108 8.952 3.696 0.9529 -0.5292 -1.2377 8177TIP3 H281106 11.020 9.058 3.632 -0.7500 0.2236 2.1127 8178TIP3 OH281107 6.630 9.362 12.037 0.0902 -0.5687 0.0915 8178TIP3 H181108 6.615 9.394 11.948 1.9965 0.6336 0.1427 8178TIP3 H281109 6.542 9.350 12.073 -0.8591 3.6327 -0.3407 8179TIP3 OH281110 6.211 9.309 2.867 0.5004 0.0767 -0.2644 8179TIP3 H181111 6.283 9.362 2.902 0.5235 0.0474 -0.2681 8179TIP3 H281112 6.236 9.219 2.888 -0.8576 0.1990 2.2921 8180TIP3 OH281113 1.354 5.308 0.314 -0.4459 -0.1294 0.0536 8180TIP3 H181114 1.356 5.264 0.229 -2.8389 -0.0720 -0.0904 8180TIP3 H281115 1.294 5.382 0.302 -0.3307 0.2597 1.6262 8181TIP3 OH281116 1.395 9.235 1.579 0.2226 0.7350 -0.0921 8181TIP3 H181117 1.429 9.195 1.659 -1.1837 1.6361 0.9898 8181TIP3 H281118 1.451 9.311 1.565 1.7175 -0.4760 -1.1200 8182TIP3 OH281119 7.300 10.273 10.104 0.8052 -0.1690 -0.0360 8182TIP3 H181120 7.337 10.340 10.161 0.8391 2.4317 -2.8972 8182TIP3 H281121 7.223 10.241 10.152 1.6290 0.7806 2.0602 8183TIP3 OH281122 7.633 6.748 10.915 0.1530 -0.2095 -0.7041 8183TIP3 H181123 7.708 6.694 10.942 0.8715 0.7668 -0.6749 8183TIP3 H281124 7.623 6.730 10.822 -0.1928 -1.0706 -0.5045 8184TIP3 OH281125 7.986 7.321 4.118 0.1741 0.2164 0.2314 8184TIP3 H181126 7.913 7.279 4.164 -0.9242 0.2656 -1.3795 8184TIP3 H281127 7.944 7.386 4.060 1.5207 0.5446 -0.4185 8185TIP3 OH281128 8.756 9.663 0.818 -0.0274 -0.3119 0.2260 8185TIP3 H181129 8.760 9.716 0.898 -0.4192 0.5967 -0.3511 8185TIP3 H281130 8.688 9.599 0.836 1.2482 -1.4170 1.3805 8186TIP3 OH281131 11.701 2.102 9.375 -0.7771 -0.6367 -0.2880 8186TIP3 H181132 11.768 2.035 9.361 0.8930 0.6991 0.9230 8186TIP3 H281133 11.683 2.137 9.288 0.8168 -0.3635 -0.5219 8187TIP3 OH281134 2.597 9.463 12.663 0.0340 0.0249 0.6237 8187TIP3 H181135 2.690 9.480 12.653 -0.0539 0.2919 0.2189 8187TIP3 H281136 2.587 9.370 12.641 0.1228 0.1401 0.0736 8188TIP3 OH281137 8.159 1.458 12.748 0.1696 0.0197 0.3472 8188TIP3 H181138 8.157 1.364 12.731 0.5675 0.0483 0.1384 8188TIP3 H281139 8.249 1.476 12.776 0.0450 0.3077 0.5721 8189TIP3 OH281140 3.681 11.177 11.717 0.1459 -0.0513 -1.0039 8189TIP3 H181141 3.658 11.107 11.780 -0.7803 0.1495 -1.1002 8189TIP3 H281142 3.681 11.257 11.769 0.4518 -0.0216 -1.0473 8190TIP3 OH281143 7.725 1.563 9.882 -0.0867 -0.2687 -0.3372 8190TIP3 H181144 7.709 1.577 9.976 0.3052 -0.5440 -0.2238 8190TIP3 H281145 7.814 1.596 9.867 0.8452 -2.4589 -0.0650 8191TIP3 OH281146 10.929 4.733 9.393 -0.0163 0.7149 0.7197 8191TIP3 H181147 10.867 4.759 9.325 1.0368 -0.0875 -0.5910 8191TIP3 H281148 10.989 4.672 9.349 0.3924 -0.2347 2.4979 8192TIP3 OH281149 10.361 0.521 11.759 0.1418 -0.1836 -0.4435 8192TIP3 H181150 10.303 0.573 11.815 0.0318 -1.7773 0.9898 8192TIP3 H281151 10.422 0.585 11.722 -0.6343 1.1044 0.4184 8193TIP3 OH281152 6.249 10.502 0.804 -0.6236 -0.5860 0.4290 8193TIP3 H181153 6.182 10.458 0.752 0.6681 -0.9845 -0.9556 8193TIP3 H281154 6.275 10.437 0.869 -1.2823 -0.5658 0.7217 8194TIP3 OH281155 2.970 3.777 4.022 0.3706 -0.1365 0.9058 8194TIP3 H181156 2.968 3.858 3.971 1.3996 -0.7817 -0.2082 8194TIP3 H281157 2.884 3.773 4.064 -0.6817 0.2527 -1.0752 8195TIP3 OH281158 4.834 2.994 1.212 0.2367 0.2052 0.0150 8195TIP3 H181159 4.879 2.961 1.290 0.2923 -0.3107 -0.2271 8195TIP3 H281160 4.766 3.051 1.246 1.2750 1.2624 0.3750 8196TIP3 OH281161 7.081 6.022 2.753 0.1658 -0.4147 -0.1392 8196TIP3 H181162 7.164 5.980 2.776 -0.4201 -1.4121 0.2211 8196TIP3 H281163 7.021 5.949 2.738 -0.6451 0.2942 -0.4198 8197TIP3 OH281164 2.252 4.169 2.474 -0.7463 0.3654 0.5221 8197TIP3 H181165 2.309 4.242 2.498 -0.0282 0.4184 -1.1634 8197TIP3 H281166 2.172 4.211 2.441 0.0914 0.5064 -1.5003 8198TIP3 OH281167 3.703 7.499 9.411 -0.0194 0.2340 0.2466 8198TIP3 H181168 3.756 7.579 9.421 -0.4278 0.2915 2.6911 8198TIP3 H281169 3.636 7.507 9.478 -0.8984 -1.5615 -0.3687 8199TIP3 OH281170 7.630 1.656 1.858 0.2693 -0.0770 0.3444 8199TIP3 H181171 7.622 1.575 1.908 2.6480 -0.6448 -0.0957 8199TIP3 H281172 7.713 1.694 1.886 0.1462 1.1984 -0.9143 8200TIP3 OH281173 1.238 7.631 9.304 0.4570 -0.5163 0.2194 8200TIP3 H181174 1.177 7.620 9.231 1.5816 0.2080 -0.8775 8200TIP3 H281175 1.184 7.621 9.382 -0.4278 -3.5558 -0.6171 8201TIP3 OH281176 10.199 11.593 12.648 -0.2456 0.1960 -0.6003 8201TIP3 H181177 10.223 11.503 12.624 0.0709 0.6017 -1.8902 8201TIP3 H281178 10.198 11.640 12.565 -0.5342 1.3620 0.0472 8202TIP3 OH281179 1.814 7.672 0.108 0.2084 0.0179 -0.7425 8202TIP3 H181180 1.737 7.665 0.165 1.8125 -0.3947 1.5421 8202TIP3 H281181 1.838 7.764 0.112 -0.5372 0.2842 -2.0282 8203TIP3 OH281182 7.123 1.874 4.939 -0.7053 0.5887 -0.3315 8203TIP3 H181183 7.215 1.849 4.939 -0.8656 -0.0358 0.1981 8203TIP3 H281184 7.076 1.790 4.938 -1.2728 0.7414 2.9870 8204TIP3 OH281185 4.775 0.384 1.713 -0.2177 -0.2302 0.2217 8204TIP3 H181186 4.710 0.366 1.781 -0.8623 0.7750 -0.1016 8204TIP3 H281187 4.734 0.356 1.632 -0.3009 0.5395 -0.0031 8205TIP3 OH281188 5.411 8.879 5.316 0.4335 -0.2941 0.1884 8205TIP3 H181189 5.403 8.974 5.326 0.5544 -0.2690 0.0476 8205TIP3 H281190 5.322 8.850 5.295 0.5049 -0.1381 -0.3561 8206TIP3 OH281191 8.105 9.523 11.647 -0.3513 -0.1604 0.0114 8206TIP3 H181192 8.146 9.538 11.562 -0.1233 -0.3131 0.0934 8206TIP3 H281193 8.013 9.545 11.633 -0.2382 0.2190 -0.1640 8207TIP3 OH281194 10.959 7.021 10.240 0.0686 0.3627 0.2926 8207TIP3 H181195 10.971 6.932 10.207 -0.7704 0.5461 -0.5726 8207TIP3 H281196 11.039 7.040 10.289 -0.0780 -1.1476 1.1741 8208TIP3 OH281197 1.159 1.245 9.741 0.2071 0.8627 -0.4537 8208TIP3 H181198 1.081 1.292 9.711 -1.3170 -1.2730 -0.0730 8208TIP3 H281199 1.126 1.184 9.807 2.4036 0.6386 0.5162 8209TIP3 OH281200 5.881 9.149 4.056 0.0381 0.1110 0.1977 8209TIP3 H181201 5.852 9.057 4.057 0.9616 -0.1825 1.1188 8209TIP3 H281202 5.923 9.162 4.141 0.2104 1.3002 -0.0567 8210TIP3 OH281203 2.096 11.746 2.470 -0.7086 0.1705 0.3088 8210TIP3 H181204 2.088 11.838 2.492 1.7565 0.0712 2.0954 8210TIP3 H281205 2.151 11.745 2.391 1.3615 0.2812 1.6524 8211TIP3 OH281206 1.279 10.783 0.265 0.1277 0.5972 0.0660 8211TIP3 H181207 1.191 10.811 0.240 0.9553 1.2174 -2.3593 8211TIP3 H281208 1.267 10.694 0.298 -1.6200 1.3179 1.6001 8212TIP3 OH281209 10.826 8.195 9.273 -0.4473 0.1179 -0.7495 8212TIP3 H181210 10.734 8.210 9.295 -1.0358 0.0681 -2.9829 8212TIP3 H281211 10.824 8.143 9.193 1.5591 -1.4513 0.1281 8213TIP3 OH281212 3.018 8.960 0.242 -0.1915 -0.2636 -0.0049 8213TIP3 H181213 3.074 8.905 0.186 2.0893 2.1839 -0.3141 8213TIP3 H281214 2.980 9.024 0.182 -0.3217 0.4026 0.7777 8214TIP3 OH281215 0.797 3.849 9.010 -0.1399 0.1596 0.0295 8214TIP3 H181216 0.745 3.799 9.073 -0.1937 0.9922 0.6625 8214TIP3 H281217 0.888 3.832 9.034 -0.1445 -0.0943 -0.1275 8215TIP3 OH281218 8.667 7.183 3.978 -0.4558 0.5132 0.6284 8215TIP3 H181219 8.618 7.112 4.019 0.4552 -0.5541 -0.0676 8215TIP3 H281220 8.696 7.237 4.051 0.3325 -0.8218 1.3405 8216TIP3 OH281221 5.727 6.423 12.922 -0.7058 0.0423 -0.3110 8216TIP3 H181222 5.820 6.448 12.924 -0.9266 0.9854 -1.0287 8216TIP3 H281223 5.721 6.354 12.856 -0.5367 0.1036 -0.3904 8217TIP3 OH281224 5.424 7.193 1.594 -0.9974 0.6536 0.2135 8217TIP3 H181225 5.463 7.125 1.648 -2.0436 0.4400 0.7238 8217TIP3 H281226 5.491 7.261 1.588 -0.6395 0.3988 1.2562 8218TIP3 OH281227 0.725 10.591 0.948 0.2191 0.2095 0.3198 8218TIP3 H181228 0.811 10.603 0.907 0.2709 0.5038 0.5105 8218TIP3 H281229 0.733 10.511 0.999 0.1678 -0.1374 -0.2144 8219TIP3 OH281230 11.785 5.786 1.413 -0.0624 -0.0042 -0.5102 8219TIP3 H181231 11.783 5.854 1.346 1.4648 0.4218 -0.1662 8219TIP3 H281232 11.796 5.704 1.365 0.7518 0.2727 -0.8037 8220TIP3 OH281233 7.036 5.176 12.204 0.0903 -0.3030 -0.4389 8220TIP3 H181234 6.958 5.230 12.193 1.0634 1.3495 0.3060 8220TIP3 H281235 7.101 5.215 12.145 0.3232 -1.7263 -1.1475 8221TIP3 OH281236 1.640 1.299 0.258 -0.3286 -0.4101 -0.6317 8221TIP3 H181237 1.610 1.347 0.180 -1.2217 -0.8544 -0.5731 8221TIP3 H281238 1.731 1.326 0.269 -0.4007 0.1966 -1.4212 8222TIP3 OH281239 5.471 11.367 1.165 -0.0780 -0.1821 0.0074 8222TIP3 H181240 5.394 11.399 1.118 -0.0830 0.9806 0.7610 8222TIP3 H281241 5.539 11.358 1.098 -0.9379 -1.5287 -0.7229 8223TIP3 OH281242 11.433 3.367 2.330 0.2698 0.5678 0.3145 8223TIP3 H181243 11.352 3.322 2.309 -0.5869 1.9850 0.4359 8223TIP3 H281244 11.499 3.325 2.275 -0.5920 -0.4314 0.0244 8224TIP3 OH281245 5.517 9.296 11.367 0.2744 0.4312 -0.1746 8224TIP3 H181246 5.525 9.350 11.288 0.6688 0.6871 0.0354 8224TIP3 H281247 5.446 9.337 11.417 0.6145 0.8038 0.0143 8225TIP3 OH281248 7.333 1.689 12.413 -0.4825 -0.5023 0.0827 8225TIP3 H181249 7.383 1.751 12.467 -2.0372 0.8763 0.0257 8225TIP3 H281250 7.253 1.673 12.463 -0.6736 -1.4873 -0.5103 8226TIP3 OH281251 9.412 5.580 8.000 -0.2787 0.4198 0.0038 8226TIP3 H181252 9.380 5.490 7.998 -0.0593 0.3373 0.1080 8226TIP3 H281253 9.399 5.613 7.911 -1.9879 0.8642 0.3858 8227TIP3 OH281254 6.042 7.381 11.071 0.1750 -0.4921 -0.5660 8227TIP3 H181255 5.970 7.320 11.057 0.2982 -0.7109 -0.2728 8227TIP3 H281256 6.003 7.467 11.062 -0.1585 -0.6078 -0.2627 8228TIP3 OH281257 7.855 10.459 4.321 -0.2027 0.0745 0.1022 8228TIP3 H181258 7.849 10.365 4.308 0.0248 -0.0188 0.6362 8228TIP3 H281259 7.788 10.496 4.263 0.6329 -0.3165 -1.1462 8229TIP3 OH281260 8.211 7.420 10.806 0.3400 -0.0660 -0.6591 8229TIP3 H181261 8.133 7.468 10.836 0.7676 0.2973 -0.1055 8229TIP3 H281262 8.204 7.421 10.711 -0.1199 0.3319 -0.6299 8230TIP3 OH281263 1.848 0.199 12.266 0.3388 -0.1542 -0.2133 8230TIP3 H181264 1.788 0.162 12.331 1.1317 -2.5653 -0.7580 8230TIP3 H281265 1.800 0.274 12.230 -0.4455 0.7864 2.5220 8231TIP3 OH281266 4.060 0.655 10.198 0.4450 0.0411 -0.0635 8231TIP3 H181267 4.105 0.592 10.255 0.4737 -0.1916 -0.3397 8231TIP3 H281268 3.969 0.653 10.228 0.8465 1.5200 1.4035 8232TIP3 OH281269 10.800 11.798 12.836 -0.1493 -0.2961 -0.1543 8232TIP3 H181270 10.735 11.734 12.810 -0.2199 -0.2840 -0.0056 8232TIP3 H281271 10.861 11.749 12.892 -0.4630 -0.1237 0.3415 8233TIP3 OH281272 11.138 5.800 9.438 -0.1164 -0.3143 -0.0384 8233TIP3 H181273 11.054 5.765 9.408 -1.2121 0.5846 1.7709 8233TIP3 H281274 11.118 5.889 9.468 1.4886 -0.0793 0.4610 8234TIP3 OH281275 1.947 10.119 4.523 -0.2406 -0.0394 0.2454 8234TIP3 H181276 1.975 10.173 4.597 3.1914 -1.0618 -0.1515 8234TIP3 H281277 1.944 10.179 4.449 -1.0103 0.4616 0.6736 8235TIP3 OH281278 2.675 2.069 0.196 -0.1709 -0.3077 0.2050 8235TIP3 H181279 2.600 2.128 0.191 -0.4349 -0.7377 -1.6055 8235TIP3 H281280 2.654 1.998 0.135 1.5309 -0.6353 -0.0515 8236TIP3 OH281281 5.748 10.363 1.434 -0.5098 -0.0537 -0.5106 8236TIP3 H181282 5.673 10.305 1.426 -1.5678 1.3414 -1.1346 8236TIP3 H281283 5.758 10.377 1.529 0.4602 -2.0481 -0.2590 8237TIP3 OH281284 2.060 1.176 0.332 0.2105 -0.8435 -0.3550 8237TIP3 H181285 2.001 1.101 0.341 -1.9744 0.4061 -2.7324 8237TIP3 H281286 2.005 1.252 0.351 1.2111 0.3404 -1.9434 8238TIP3 OH281287 2.188 6.070 12.703 0.2442 0.5340 0.0434 8238TIP3 H181288 2.154 6.003 12.763 0.4725 0.4836 0.1186 8238TIP3 H281289 2.188 6.027 12.617 -0.4833 0.7478 -0.0650 8239TIP3 OH281290 3.970 9.157 10.037 -0.4043 0.7084 -0.1280 8239TIP3 H181291 3.959 9.154 9.942 -1.7487 -0.5319 0.0384 8239TIP3 H281292 3.948 9.069 10.067 1.6671 0.5844 1.2084 8240TIP3 OH281293 11.048 0.650 0.213 0.2081 0.0033 -0.5492 8240TIP3 H181294 11.061 0.557 0.191 0.9789 0.0644 -0.3755 8240TIP3 H281295 11.128 0.675 0.260 -0.5779 0.3971 0.6244 8241TIP3 OH281296 0.266 10.236 9.341 0.0129 0.6828 0.6300 8241TIP3 H181297 0.275 10.283 9.258 1.5176 0.0596 0.3952 8241TIP3 H281298 0.260 10.305 9.408 0.3145 1.2015 0.1324 8242TIP3 OH281299 10.989 10.735 10.788 -0.4324 0.0496 0.5113 8242TIP3 H181300 10.996 10.648 10.748 0.1382 0.3751 -0.1019 8242TIP3 H281301 11.000 10.796 10.716 0.7640 0.6524 1.1729 8243TIP3 OH281302 7.499 10.047 3.817 -0.8908 -0.0963 -0.0376 8243TIP3 H181303 7.414 10.007 3.835 -0.3190 -1.4425 -0.2311 8243TIP3 H281304 7.556 9.974 3.792 0.4442 0.7197 0.4917 8244TIP3 OH281305 0.510 0.420 11.328 -0.2217 -0.2880 -0.4459 8244TIP3 H181306 0.595 0.390 11.293 -0.4908 -1.4230 -0.1649 8244TIP3 H281307 0.507 0.385 11.417 -0.7519 0.2184 -0.2622 8245TIP3 OH281308 6.915 5.789 10.991 0.4979 0.5489 0.2302 8245TIP3 H181309 6.933 5.743 11.073 -0.7573 1.9762 1.3621 8245TIP3 H281310 6.945 5.729 10.923 4.2878 0.4745 1.7328 8246TIP3 OH281311 5.425 8.545 0.252 0.1073 0.3935 -0.2460 8246TIP3 H181312 5.406 8.625 0.301 -1.9082 -0.4025 0.3442 8246TIP3 H281313 5.433 8.573 0.161 -2.7098 1.0452 -0.3659 8247TIP3 OH281314 9.300 5.692 1.585 0.1764 -0.1636 -0.1391 8247TIP3 H181315 9.256 5.741 1.654 -0.1927 0.1663 -0.5996 8247TIP3 H281316 9.252 5.609 1.580 3.3220 -2.5863 3.5630 8248TIP3 OH281317 8.711 4.154 12.770 -0.2327 -0.1985 -0.5049 8248TIP3 H181318 8.786 4.203 12.803 -0.1120 -0.7680 0.0770 8248TIP3 H281319 8.743 4.064 12.761 -0.7163 -0.3556 -0.6752 8249TIP3 OH281320 11.317 8.099 0.045 0.0691 0.0238 -0.2015 8249TIP3 H181321 11.372 8.065 -0.026 0.1263 0.1569 -0.2208 8249TIP3 H281322 11.229 8.072 0.022 0.5103 -3.9886 1.9389 8250TIP3 OH281323 7.405 3.636 13.009 0.3786 0.0221 0.5975 8250TIP3 H181324 7.309 3.632 13.010 0.3354 0.5460 -0.4267 8250TIP3 H281325 7.429 3.620 12.918 1.2219 0.9318 0.6481 8251TIP3 OH281326 7.864 7.199 1.714 0.1036 -0.0377 -0.1053 8251TIP3 H181327 7.878 7.143 1.638 0.3867 1.5724 -1.2778 8251TIP3 H281328 7.770 7.216 1.714 -0.1308 -1.1693 0.7745 8252TIP3 OH281329 7.816 1.253 10.519 -0.2939 1.0079 0.1311 8252TIP3 H181330 7.900 1.284 10.552 -0.1726 0.9849 -0.1485 8252TIP3 H281331 7.752 1.281 10.584 -0.1098 1.3238 0.1773 8253TIP3 OH281332 1.265 5.930 4.505 -0.7365 -0.4433 0.4679 8253TIP3 H181333 1.173 5.914 4.524 -0.6738 -2.0304 -0.4240 8253TIP3 H281334 1.307 5.845 4.512 1.1256 0.5604 2.9933 8254TIP3 OH281335 7.310 0.837 11.776 0.7857 0.6381 -0.2197 8254TIP3 H181336 7.233 0.786 11.800 0.0444 1.9070 0.2214 8254TIP3 H281337 7.301 0.850 11.681 1.1872 -0.3475 -0.4043 8255TIP3 OH281338 1.950 10.589 4.959 -0.1134 0.1589 0.2125 8255TIP3 H181339 1.887 10.618 4.894 -0.3940 -1.7944 -0.4402 8255TIP3 H281340 2.028 10.641 4.942 -0.3797 0.0891 -1.3084 8256TIP3 OH281341 7.142 5.046 1.358 0.1508 -0.3839 0.0214 8256TIP3 H181342 7.236 5.028 1.347 -0.1307 -1.3568 -0.9968 8256TIP3 H281343 7.138 5.112 1.427 1.6400 0.3464 -0.5456 8257TIP3 OH281344 2.629 5.183 9.354 0.3432 -0.1233 0.6671 8257TIP3 H181345 2.700 5.178 9.418 1.2567 0.8767 -0.2281 8257TIP3 H281346 2.601 5.275 9.357 0.4484 -0.0463 -0.3959 8258TIP3 OH281347 4.052 10.756 9.794 -0.0801 -0.0799 -0.3629 8258TIP3 H181348 4.110 10.679 9.791 -0.0348 -0.2039 1.8977 8258TIP3 H281349 3.965 10.720 9.777 0.0138 -0.5565 0.1124 8259TIP3 OH281350 3.206 1.273 2.394 -0.3541 0.3252 -0.4262 8259TIP3 H181351 3.216 1.280 2.300 -1.2218 -1.7514 -0.7380 8259TIP3 H281352 3.125 1.223 2.406 0.0433 0.0288 1.3943 8260TIP3 OH281353 2.940 7.341 3.590 0.2852 -0.6168 -0.7065 8260TIP3 H181354 2.947 7.283 3.666 0.9943 0.6251 0.2337 8260TIP3 H281355 3.011 7.404 3.603 0.2395 -0.2086 -2.2741 8261TIP3 OH281356 7.271 5.967 8.449 -0.5917 -0.7905 -0.5142 8261TIP3 H181357 7.334 6.020 8.499 -1.2414 -1.3666 0.9905 8261TIP3 H281358 7.241 6.025 8.379 1.3934 -0.4256 -1.1047 8262TIP3 OH281359 10.065 11.810 0.325 1.1609 0.2145 -0.6382 8262TIP3 H181360 10.007 11.821 0.401 1.7587 1.0135 -0.2820 8262TIP3 H281361 10.125 11.740 0.351 0.6772 -0.2728 -0.8138 8263TIP3 OH281362 3.605 2.256 3.200 0.5911 0.0790 0.2126 8263TIP3 H181363 3.635 2.346 3.212 -0.8717 0.5999 0.1549 8263TIP3 H281364 3.509 2.262 3.205 0.4936 -1.5775 0.9198 8264TIP3 OH281365 1.060 11.581 4.471 -0.0292 0.2922 -0.0877 8264TIP3 H181366 1.095 11.627 4.547 0.1201 1.2895 -0.7393 8264TIP3 H281367 1.059 11.489 4.496 0.5588 0.5498 0.9053 8265TIP3 OH281368 8.897 0.843 0.052 -0.1094 0.3244 0.0874 8265TIP3 H181369 8.853 0.921 0.086 0.3547 0.8246 -0.4267 8265TIP3 H281370 8.928 0.870 -0.035 0.6745 -0.2094 0.1943 8266TIP3 OH281371 10.723 1.251 11.182 0.1789 -0.2388 -0.0713 8266TIP3 H181372 10.773 1.321 11.140 0.7704 0.4987 1.7642 8266TIP3 H281373 10.760 1.245 11.270 -0.9331 -1.7996 0.3291 8267TIP3 OH281374 6.237 8.240 10.900 0.3287 0.0443 -0.3548 8267TIP3 H181375 6.274 8.162 10.939 0.0867 0.0948 -0.0149 8267TIP3 H281376 6.228 8.219 10.807 1.5240 0.1562 -0.5128 8268TIP3 OH281377 5.416 5.543 4.724 0.1361 -0.1289 -0.0806 8268TIP3 H181378 5.405 5.577 4.812 1.0829 0.3162 -0.1308 8268TIP3 H281379 5.331 5.558 4.682 -0.0608 0.4074 0.4941 8269TIP3 OH281380 9.597 9.640 1.692 -0.6056 -0.0379 -0.1237 8269TIP3 H181381 9.508 9.666 1.672 -0.9209 -0.2968 0.8833 8269TIP3 H281382 9.611 9.669 1.782 0.6724 0.8873 -0.5838 8270TIP3 OH281383 10.965 6.138 7.973 -0.3696 -0.0299 -0.1652 8270TIP3 H181384 10.960 6.189 8.054 2.7664 -0.3463 0.3657 8270TIP3 H281385 10.945 6.048 7.999 -2.0314 0.2679 -0.3284 8271TIP3 OH281386 0.261 5.218 8.766 0.6171 -0.3228 0.0494 8271TIP3 H181387 0.179 5.207 8.814 -0.9316 0.2887 -2.2918 8271TIP3 H281388 0.286 5.129 8.742 -0.4210 -0.3839 -0.8533 8272TIP3 OH281389 7.570 10.165 10.465 0.0657 -0.2050 0.3062 8272TIP3 H181390 7.638 10.205 10.412 -0.0539 0.0995 0.3787 8272TIP3 H281391 7.528 10.102 10.407 -0.4258 0.5163 -0.1508 8273TIP3 OH281392 5.916 5.147 9.151 -0.0638 -0.1068 -0.1783 8273TIP3 H181393 5.908 5.105 9.236 -1.0431 0.7929 0.2035 8273TIP3 H281394 5.957 5.231 9.169 2.6686 -1.1618 -1.0445 8274TIP3 OH281395 9.816 -0.001 12.777 0.3025 0.0133 0.1333 8274TIP3 H181396 9.826 0.042 12.862 0.3288 0.0954 0.0893 8274TIP3 H281397 9.751 0.053 12.731 2.3496 1.6726 -0.9840 8275TIP3 OH281398 10.116 7.131 0.523 0.2293 0.3524 0.1097 8275TIP3 H181399 10.048 7.172 0.470 0.8667 1.4310 0.0903 8275TIP3 H281400 10.170 7.084 0.460 0.5320 0.9911 -0.1264 8276TIP3 OH281401 2.698 10.443 3.047 -0.0079 -0.1925 -1.0122 8276TIP3 H181402 2.679 10.522 3.097 -0.4030 0.4864 -2.1872 8276TIP3 H281403 2.626 10.383 3.069 -0.2399 0.1413 -0.8512 8277TIP3 OH281404 7.220 1.842 10.453 -0.0061 0.0499 0.2153 8277TIP3 H181405 7.248 1.804 10.370 -1.0978 -0.0250 -0.1391 8277TIP3 H281406 7.182 1.769 10.501 -1.6096 0.5312 -0.2403 8278TIP3 OH281407 5.162 8.211 10.176 0.0165 0.6973 -0.0797 8278TIP3 H181408 5.257 8.198 10.173 -0.1340 -1.5972 1.8021 8278TIP3 H281409 5.142 8.224 10.269 -1.5291 1.0878 -0.4362 8279TIP3 OH281410 11.118 8.500 1.236 -0.2870 -0.6477 -0.0471 8279TIP3 H181411 11.156 8.507 1.149 0.6166 2.1503 0.4968 8279TIP3 H281412 11.145 8.413 1.266 0.5770 -1.1091 -1.9696 8280TIP3 OH281413 1.973 0.750 3.762 0.0397 0.5314 0.0146 8280TIP3 H181414 1.929 0.824 3.803 -2.2118 -0.4849 -0.4046 8280TIP3 H281415 1.912 0.677 3.773 1.8302 -1.0858 -0.2832 8281TIP3 OH281416 1.101 3.376 12.817 -0.1229 -0.4174 0.2413 8281TIP3 H181417 1.141 3.463 12.819 -1.8919 0.5685 -2.1139 8281TIP3 H281418 1.150 3.325 12.881 -0.2615 2.8135 3.1895 8282TIP3 OH281419 4.318 7.221 1.562 0.1470 0.0341 -0.2960 8282TIP3 H181420 4.384 7.160 1.593 2.0523 2.6730 1.2975 8282TIP3 H281421 4.245 7.211 1.622 0.4165 -0.6839 -0.0796 8283TIP3 OH281422 2.290 10.573 10.399 -0.0027 0.4555 0.3161 8283TIP3 H181423 2.198 10.563 10.376 0.6500 -1.2753 -1.8305 8283TIP3 H281424 2.302 10.516 10.475 -0.6603 0.6042 0.5373 8284TIP3 OH281425 3.904 1.318 0.033 -0.3737 -0.7524 0.4005 8284TIP3 H181426 3.988 1.281 0.005 0.4851 0.7947 0.8410 8284TIP3 H281427 3.848 1.242 0.045 0.7768 -1.7917 -0.4833 8285TIP3 OH281428 3.773 0.479 10.814 -0.4352 0.2998 -0.0312 8285TIP3 H181429 3.740 0.529 10.740 0.3601 -0.7697 -1.1489 8285TIP3 H281430 3.782 0.389 10.781 -0.6915 -0.3506 1.5624 8286TIP3 OH281431 2.452 0.593 3.980 -0.3933 0.6212 -0.1479 8286TIP3 H181432 2.375 0.625 3.933 -0.0484 -1.1582 -2.0942 8286TIP3 H281433 2.416 0.536 4.048 -0.8303 0.5100 -0.4648 8287TIP3 OH281434 0.203 8.647 9.709 -0.3863 0.1333 -0.7059 8287TIP3 H181435 0.240 8.614 9.627 -1.9756 -1.1693 -0.9522 8287TIP3 H281436 0.184 8.739 9.692 1.3701 0.4677 -1.0211 8288TIP3 OH281437 7.621 1.550 1.146 -0.2572 0.0975 0.0231 8288TIP3 H181438 7.537 1.557 1.190 0.0595 0.3587 0.5977 8288TIP3 H281439 7.681 1.601 1.201 0.0637 0.7555 -0.9100 8289TIP3 OH281440 3.266 9.302 3.543 0.0068 0.1266 0.0033 8289TIP3 H181441 3.190 9.262 3.501 0.7758 -0.3811 -0.9524 8289TIP3 H281442 3.331 9.307 3.474 0.9439 0.2983 0.8759 8290TIP3 OH281443 7.648 1.208 12.906 -0.1718 0.2045 0.0082 8290TIP3 H181444 7.649 1.198 13.001 0.4327 -0.6316 -0.0682 8290TIP3 H281445 7.723 1.265 12.887 -1.0822 1.4760 0.1195 8291TIP3 OH281446 2.787 5.621 10.323 -0.2218 0.1167 0.2534 8291TIP3 H181447 2.722 5.672 10.372 0.7410 -0.3959 2.1741 8291TIP3 H281448 2.867 5.673 10.329 0.2160 -0.5536 0.3145 8292TIP3 OH281449 4.665 8.946 13.161 -0.2525 0.0071 0.4798 8292TIP3 H181450 4.704 9.030 13.140 -0.5222 -0.2446 -1.2446 8292TIP3 H281451 4.739 8.887 13.175 -0.0281 0.1274 -0.1590 8293TIP3 OH281452 5.199 11.505 4.094 -0.0527 -0.7187 -0.3133 8293TIP3 H181453 5.227 11.569 4.160 0.6187 -1.6303 0.3103 8293TIP3 H281454 5.264 11.435 4.099 -1.2118 -1.8433 -0.3897 8294TIP3 OH281455 -0.004 11.468 1.764 -0.2915 0.0074 -0.6434 8294TIP3 H181456 0.031 11.416 1.837 2.6728 -1.3763 -2.8320 8294TIP3 H281457 -0.017 11.555 1.801 0.9752 -0.6632 1.5939 8295TIP3 OH281458 9.273 1.908 2.166 -0.2680 0.1680 -0.2531 8295TIP3 H181459 9.334 1.982 2.168 0.3550 -0.3520 0.2336 8295TIP3 H281460 9.326 1.833 2.142 -0.5129 -0.4620 1.0807 8296TIP3 OH281461 7.300 10.307 3.864 -0.1646 -0.2131 -0.0040 8296TIP3 H181462 7.313 10.249 3.789 1.3416 0.1863 -0.0666 8296TIP3 H281463 7.378 10.296 3.917 0.0242 1.5245 0.1362 8297TIP3 OH281464 7.908 4.657 8.980 -0.2900 0.5140 0.1572 8297TIP3 H181465 7.951 4.664 8.894 -0.4948 -0.0146 0.0080 8297TIP3 H281466 7.954 4.721 9.035 0.2973 0.3726 -0.1638 8298TIP3 OH281467 2.997 0.370 0.032 -0.4901 0.3840 0.1871 8298TIP3 H181468 3.058 0.434 -0.004 0.1988 0.1519 0.8889 8298TIP3 H281469 3.047 0.288 0.032 -0.8444 0.1642 0.6443 8299TIP3 OH281470 6.493 11.129 2.253 0.2161 -0.0272 0.2260 8299TIP3 H181471 6.453 11.053 2.211 1.0739 -0.6252 0.4607 8299TIP3 H281472 6.554 11.091 2.316 -0.2079 0.8626 1.1819 8300TIP3 OH281473 3.274 9.824 0.759 0.2667 0.3454 -0.2453 8300TIP3 H181474 3.299 9.758 0.695 -0.4702 -0.2037 0.0119 8300TIP3 H281475 3.329 9.899 0.739 1.4133 -0.4765 -0.2975 8301TIP3 OH281476 0.329 10.778 1.372 -0.9701 0.6395 0.0846 8301TIP3 H181477 0.271 10.808 1.302 0.3118 1.2259 -0.7669 8301TIP3 H281478 0.274 10.778 1.450 -1.9927 1.6211 -0.5976 8302TIP3 OH281479 1.972 6.356 12.351 0.0429 0.4905 -0.1428 8302TIP3 H181480 1.909 6.321 12.414 -2.4937 2.3693 -1.4514 8302TIP3 H281481 2.050 6.374 12.403 -1.2572 0.1408 2.0672 8303TIP3 OH281482 11.251 0.148 2.268 -0.0948 -0.2387 -0.5783 8303TIP3 H181483 11.271 0.141 2.362 0.7478 0.3418 -0.7016 8303TIP3 H281484 11.260 0.058 2.235 -0.2915 -0.4293 -0.1330 8304TIP3 OH281485 7.542 5.222 3.766 0.6401 -0.0730 -0.5154 8304TIP3 H181486 7.568 5.275 3.690 1.1653 -0.4062 -0.5752 8304TIP3 H281487 7.488 5.281 3.819 2.3666 0.9998 0.1369 8305TIP3 OH281488 6.094 2.724 0.530 0.4835 -0.0962 -0.2599 8305TIP3 H181489 6.063 2.767 0.450 -1.0257 1.5254 1.1157 8305TIP3 H281490 6.165 2.778 0.561 0.6461 -0.3650 -0.1599 8306TIP3 OH281491 3.595 5.830 2.524 0.6350 0.5661 0.6401 8306TIP3 H181492 3.649 5.854 2.599 0.0106 -1.4524 1.7879 8306TIP3 H281493 3.515 5.795 2.562 -0.5503 1.3546 -1.0129 8307TIP3 OH281494 6.638 0.489 8.962 -0.0630 -0.0764 -0.0021 8307TIP3 H181495 6.573 0.427 8.996 0.1123 -0.5794 -0.5824 8307TIP3 H281496 6.595 0.575 8.968 0.3049 0.0305 2.4591 8308TIP3 OH281497 4.699 3.423 0.593 0.3070 -0.5958 -0.2615 8308TIP3 H181498 4.636 3.443 0.524 1.2545 0.9518 -0.7118 8308TIP3 H281499 4.738 3.339 0.567 -1.3897 -1.4793 -0.0648 8309TIP3 OH281500 2.686 7.229 12.173 0.2373 0.0423 0.3836 8309TIP3 H181501 2.633 7.191 12.243 -0.5322 1.1163 0.4257 8309TIP3 H281502 2.622 7.269 12.114 0.9489 0.3733 -0.1807 8310TIP3 OH281503 1.010 5.254 10.678 -0.2921 -0.4960 -0.0704 8310TIP3 H181504 1.061 5.183 10.718 0.1950 0.5033 1.1308 8310TIP3 H281505 0.924 5.248 10.720 -0.5804 -0.9729 -0.6998 8311TIP3 OH281506 11.085 8.223 2.520 0.2976 -0.5523 0.3294 8311TIP3 H181507 11.145 8.291 2.553 -0.9132 0.6438 0.1720 8311TIP3 H281508 11.112 8.143 2.566 2.8290 -0.3766 -0.6914 8312TIP3 OH281509 1.270 4.992 2.443 0.8560 -0.0074 -0.4109 8312TIP3 H181510 1.260 5.087 2.432 1.0306 0.0542 -0.0552 8312TIP3 H281511 1.258 4.956 2.355 2.2935 0.4742 -0.8316 8313TIP3 OH281512 2.185 11.640 0.852 0.1585 0.3455 -0.3076 8313TIP3 H181513 2.109 11.672 0.900 -1.1607 -1.7035 -0.8520 8313TIP3 H281514 2.153 11.630 0.762 1.0326 -0.6355 -0.5254 8314TIP3 OH281515 9.527 5.459 12.580 0.4594 0.4844 0.0886 8314TIP3 H181516 9.484 5.395 12.524 0.3840 0.7736 -0.1885 8314TIP3 H281517 9.611 5.476 12.538 1.0028 -0.3403 0.8181 8315TIP3 OH281518 2.972 3.197 3.480 0.3266 -0.0839 -0.6008 8315TIP3 H181519 2.885 3.196 3.522 0.5925 0.5819 -0.0126 8315TIP3 H281520 2.956 3.232 3.393 0.1062 0.7975 -0.2220 8316TIP3 OH281521 9.775 9.863 11.065 0.0866 -0.6284 0.2849 8316TIP3 H181522 9.864 9.890 11.089 0.6985 -0.5642 -1.8354 8316TIP3 H281523 9.729 9.945 11.049 -0.2125 -0.6842 0.8156 8317TIP3 OH281524 11.353 8.698 3.405 0.1019 0.1617 -0.3156 8317TIP3 H181525 11.321 8.719 3.492 0.0919 0.8143 -0.4710 8317TIP3 H281526 11.444 8.728 3.405 0.4910 -0.9764 -0.1264 8318TIP3 OH281527 1.271 3.725 4.399 -0.5224 0.1361 -0.0918 8318TIP3 H181528 1.209 3.703 4.469 -2.0570 -0.5541 -1.5920 8318TIP3 H281529 1.258 3.658 4.333 1.0097 0.6674 -1.0015 8319TIP3 OH281530 6.052 6.498 3.515 -0.7701 -0.6452 0.3218 8319TIP3 H181531 6.085 6.579 3.553 -1.3651 -0.7345 1.0440 8319TIP3 H281532 5.970 6.523 3.473 -1.2717 -0.9865 1.0856 8320TIP3 OH281533 9.449 3.335 4.134 -0.4714 -0.4202 -0.7878 8320TIP3 H181534 9.432 3.395 4.207 -0.4445 2.4042 -2.9118 8320TIP3 H281535 9.426 3.249 4.168 -2.1450 0.9683 1.9781 8321TIP3 OH281536 11.247 7.658 1.778 0.4515 -0.6062 0.6216 8321TIP3 H181537 11.275 7.745 1.804 1.4710 -0.2802 -1.3589 8321TIP3 H281538 11.153 7.667 1.759 0.2207 -0.3270 1.8364 8322TIP3 OH281539 7.856 5.914 1.789 0.1769 0.0549 -0.0321 8322TIP3 H181540 7.785 5.949 1.735 -0.8142 -0.9294 0.5919 8322TIP3 H281541 7.914 5.988 1.804 -0.5237 0.7874 -0.8668 8323TIP3 OH281542 8.374 5.310 3.664 0.0624 0.2657 -0.2981 8323TIP3 H181543 8.385 5.232 3.609 -1.2959 -0.0677 -0.1228 8323TIP3 H281544 8.355 5.275 3.751 0.5014 0.8034 0.0166 8324TIP3 OH281545 2.212 6.402 1.812 -0.4295 -0.3411 -0.3768 8324TIP3 H181546 2.156 6.399 1.890 -3.7219 1.9511 -2.3597 8324TIP3 H281547 2.257 6.318 1.811 -0.6827 -0.7162 3.6009 8325TIP3 OH281548 5.604 5.098 0.678 0.2350 0.3728 0.0890 8325TIP3 H181549 5.601 5.015 0.726 0.9138 1.4184 2.0332 8325TIP3 H281550 5.563 5.078 0.593 -1.3884 -1.4604 1.2130 8326TIP3 OH281551 0.664 9.130 3.099 0.2316 -0.0947 0.0117 8326TIP3 H181552 0.657 9.089 3.013 -0.7762 -1.2184 0.5955 8326TIP3 H281553 0.648 9.059 3.161 1.7558 0.5273 1.1698 8327TIP3 OH281554 0.647 6.301 4.196 0.4897 0.2419 0.0796 8327TIP3 H181555 0.696 6.239 4.250 0.1740 -1.4459 -1.4570 8327TIP3 H281556 0.711 6.368 4.172 0.9857 0.2388 1.3433 8328TIP3 OH281557 8.809 4.711 11.851 0.9788 0.2466 -1.0179 8328TIP3 H181558 8.871 4.668 11.909 0.6841 -0.1896 -1.0253 8328TIP3 H281559 8.859 4.782 11.810 1.6282 -0.4600 -1.4584 8329TIP3 OH281560 9.948 7.552 12.361 0.1071 0.1820 -0.2823 8329TIP3 H181561 9.893 7.489 12.314 1.1384 0.3755 -1.8626 8329TIP3 H281562 9.927 7.539 12.453 -2.2621 -0.0099 -0.7954 8330TIP3 OH281563 4.126 8.752 2.883 -0.0127 0.6964 -0.7718 8330TIP3 H181564 4.103 8.836 2.843 0.6453 0.3710 -1.9009 8330TIP3 H281565 4.168 8.703 2.812 0.0120 -0.4209 -0.0123 8331TIP3 OH281566 10.265 3.184 2.963 0.2236 0.0642 0.4017 8331TIP3 H181567 10.185 3.233 2.986 -0.0623 -0.6252 0.9200 8331TIP3 H281568 10.327 3.251 2.935 -0.2677 0.6942 0.7863 8332TIP3 OH281569 2.969 9.329 4.582 -1.0023 -0.3161 -0.0474 8332TIP3 H181570 2.972 9.287 4.668 -1.9508 1.3117 0.8459 8332TIP3 H281571 2.885 9.375 4.581 -1.6902 -1.4778 -2.4601 8333TIP3 OH281572 5.786 11.638 0.238 0.1366 -0.1049 0.1537 8333TIP3 H181573 5.795 11.709 0.175 1.8099 0.2095 0.7059 8333TIP3 H281574 5.742 11.568 0.189 -0.7566 0.9850 -0.6366 8334TIP3 OH281575 7.056 10.347 11.959 -0.1918 0.0964 0.1026 8334TIP3 H181576 7.062 10.394 11.876 2.2037 2.6876 1.5447 8334TIP3 H281577 7.142 10.306 11.970 -0.3688 0.0164 1.3980 8335TIP3 OH281578 5.498 1.350 4.339 -0.2751 -0.0327 0.2605 8335TIP3 H181579 5.550 1.357 4.419 -0.4836 2.8278 0.2449 8335TIP3 H281580 5.409 1.332 4.370 0.1266 -1.9414 0.4400 8336TIP3 OH281581 2.952 7.381 1.817 -0.7428 0.2531 -0.0552 8336TIP3 H181582 2.862 7.408 1.799 -1.2117 -1.7135 -0.8820 8336TIP3 H281583 2.943 7.314 1.885 0.1789 0.5309 0.3576 8337TIP3 OH281584 1.031 2.102 8.682 0.2715 -0.3544 -0.1797 8337TIP3 H181585 0.964 2.069 8.622 -0.5719 2.1105 -0.7172 8337TIP3 H281586 0.984 2.124 8.762 0.3570 1.4551 -0.5788 8338TIP3 OH281587 8.340 9.832 4.581 -0.0370 -0.4682 -0.3185 8338TIP3 H181588 8.317 9.845 4.489 -0.2525 0.3709 -0.1471 8338TIP3 H281589 8.360 9.919 4.614 -2.5677 -0.3570 1.1351 8339TIP3 OH281590 4.626 1.209 3.715 0.6512 -0.0676 0.0874 8339TIP3 H181591 4.576 1.148 3.660 0.4883 -0.0357 0.2005 8339TIP3 H281592 4.697 1.157 3.750 -0.0720 -0.4564 1.0077 8340TIP3 OH281593 4.394 0.504 10.429 -0.0763 -0.2310 -0.2486 8340TIP3 H181594 4.405 0.492 10.523 -2.3310 0.7531 0.2137 8340TIP3 H281595 4.479 0.535 10.398 -0.0889 2.3604 2.0003 8341TIP3 OH281596 5.825 2.983 12.785 -0.2509 0.3327 -0.1850 8341TIP3 H181597 5.797 2.894 12.806 -3.7140 1.5075 0.9171 8341TIP3 H281598 5.852 3.020 12.869 -0.8122 0.9366 -0.2688 8342TIP3 OH281599 4.426 4.516 8.820 -0.2420 0.3776 -0.2775 8342TIP3 H181600 4.473 4.499 8.739 -0.5399 1.0039 -0.5854 8342TIP3 H281601 4.390 4.432 8.846 2.9247 -0.6933 1.1883 8343TIP3 OH281602 9.063 11.384 10.838 -0.0120 0.2395 -0.2161 8343TIP3 H181603 9.004 11.416 10.907 1.4412 1.5842 0.4578 8343TIP3 H281604 9.150 11.390 10.876 0.6032 -1.9938 -1.0833 8344TIP3 OH281605 2.322 5.092 3.665 0.5271 0.3034 0.7046 8344TIP3 H181606 2.327 5.099 3.570 -1.8504 -2.6674 0.2196 8344TIP3 H281607 2.379 5.018 3.687 -1.3614 -1.0967 1.1119 8345TIP3 OH281608 4.502 7.042 3.628 -0.1864 0.3825 -0.5780 8345TIP3 H181609 4.516 6.984 3.552 0.6342 -0.8051 0.4383 8345TIP3 H281610 4.407 7.041 3.642 -0.3567 0.6927 -1.6358 8346TIP3 OH281611 7.202 3.369 12.312 -0.4043 0.7106 -0.3302 8346TIP3 H181612 7.123 3.315 12.308 -0.0763 -0.0561 1.9888 8346TIP3 H281613 7.271 3.308 12.339 -0.0181 2.2308 2.4034 8347TIP3 OH281614 11.591 7.944 10.749 -0.8161 -0.0882 0.3806 8347TIP3 H181615 11.561 7.854 10.746 0.2248 -0.5033 1.6063 8347TIP3 H281616 11.629 7.954 10.836 -1.5504 1.7472 0.5427 8348TIP3 OH281617 0.169 0.598 3.955 0.3366 -0.4561 -1.0415 8348TIP3 H181618 0.187 0.535 3.886 -0.1605 -1.1840 -0.5239 8348TIP3 H281619 0.096 0.559 4.005 -0.7674 1.0540 -1.4023 8349TIP3 OH281620 4.071 10.509 3.158 -0.2719 0.3437 0.0808 8349TIP3 H181621 4.115 10.424 3.163 -0.5224 0.0740 -1.6047 8349TIP3 H281622 3.988 10.496 3.203 -0.1768 -0.2079 0.1032 8350TIP3 OH281623 4.797 11.115 12.125 -0.2831 0.3463 0.1429 8350TIP3 H181624 4.733 11.048 12.102 2.0116 -1.2781 -2.1416 8350TIP3 H281625 4.832 11.145 12.041 1.3814 1.7175 1.2445 8351TIP3 OH281626 0.548 11.757 4.918 0.2056 -0.4517 0.2254 8351TIP3 H181627 0.539 11.704 4.839 0.3634 0.3872 -0.3718 8351TIP3 H281628 0.642 11.757 4.936 0.1342 -0.9295 0.6261 8352TIP3 OH281629 9.387 4.927 12.934 0.4240 -0.1444 -0.5602 8352TIP3 H181630 9.454 4.893 12.993 1.8026 -0.0823 -2.0224 8352TIP3 H281631 9.431 4.934 12.849 -1.7979 -1.3022 -1.8953 8353TIP3 OH281632 7.690 11.186 4.292 0.3679 0.1517 -0.5292 8353TIP3 H181633 7.620 11.244 4.323 -0.4004 -0.3809 -1.2314 8353TIP3 H281634 7.645 11.122 4.237 1.1166 -1.4364 0.6158 8354TIP3 OH281635 0.645 0.734 1.811 -0.2062 -0.1058 0.0645 8354TIP3 H181636 0.652 0.829 1.806 -0.3089 -0.1676 -1.8199 8354TIP3 H281637 0.589 0.718 1.888 -2.4587 1.4726 -1.1476 8355TIP3 OH281638 6.098 0.704 12.793 0.3101 0.0085 0.4299 8355TIP3 H181639 6.107 0.648 12.870 2.2277 -1.6224 -0.8811 8355TIP3 H281640 6.035 0.771 12.819 -1.0086 -1.9104 2.5807 8356TIP3 OH281641 9.082 11.142 12.655 0.1595 -0.0187 0.4136 8356TIP3 H181642 9.076 11.183 12.568 0.4764 0.1013 0.4478 8356TIP3 H281643 9.176 11.137 12.673 0.2762 -2.7383 -0.5069 8357TIP3 OH281644 4.893 6.580 12.196 -0.7296 0.0100 0.2155 8357TIP3 H181645 4.821 6.527 12.163 -0.0931 -0.8734 0.2278 8357TIP3 H281646 4.930 6.529 12.268 -0.0090 0.4000 0.1303 8358TIP3 OH281647 7.988 4.020 1.411 0.2023 0.0269 0.2184 8358TIP3 H181648 8.077 3.994 1.390 0.0321 -2.0212 1.6719 8358TIP3 H281649 7.990 4.116 1.412 2.1971 0.0380 -0.4220 8359TIP3 OH281650 2.253 4.628 11.083 0.0093 0.0910 -0.2900 8359TIP3 H181651 2.192 4.627 11.157 -1.9627 0.3751 -1.8280 8359TIP3 H281652 2.297 4.543 11.087 -1.4492 -0.6862 0.1482 8360TIP3 OH281653 11.772 4.243 3.278 -0.1946 0.3470 0.7154 8360TIP3 H181654 11.766 4.226 3.183 -1.7377 0.7959 0.6960 8360TIP3 H281655 11.796 4.335 3.284 -0.5438 0.4375 0.7499 8361TIP3 OH281656 5.674 10.147 13.059 0.6100 -0.0106 -0.0977 8361TIP3 H181657 5.627 10.107 12.986 0.9862 -2.4654 0.9025 8361TIP3 H281658 5.752 10.185 13.020 0.8909 -1.4305 -1.0023 8362TIP3 OH281659 6.106 10.857 4.177 -0.3866 0.1354 0.1326 8362TIP3 H181660 6.152 10.865 4.093 -0.8587 -1.5821 -0.3201 8362TIP3 H281661 6.148 10.785 4.222 -1.3419 -0.1799 0.5589 8363TIP3 OH281662 3.962 6.493 2.244 0.3369 0.0499 -0.3223 8363TIP3 H181663 3.870 6.511 2.263 0.4766 1.0472 -0.5290 8363TIP3 H281664 3.961 6.409 2.198 -0.3154 -0.7303 1.0497 8364TIP3 OH281665 7.186 1.089 2.450 0.8444 -0.4741 0.2428 8364TIP3 H181666 7.107 1.037 2.462 -0.0302 0.6115 -0.5650 8364TIP3 H281667 7.180 1.121 2.359 1.7849 0.2997 0.4364 8365TIP3 OH281668 4.971 2.745 10.050 0.3644 -0.1750 -0.2398 8365TIP3 H181669 4.975 2.650 10.061 2.9822 0.0118 1.2026 8365TIP3 H281670 4.943 2.778 10.135 1.6375 0.4037 -0.0186 8366TIP3 OH281671 5.786 11.146 1.278 0.2936 0.3709 -0.0803 8366TIP3 H181672 5.777 11.072 1.219 2.3055 0.6504 -0.8121 8366TIP3 H281673 5.753 11.114 1.362 -2.8365 0.0375 -1.2960 8367TIP3 OH281674 7.623 9.592 12.646 0.2254 -0.4527 -0.0312 8367TIP3 H181675 7.611 9.497 12.643 -1.1358 -0.2836 -0.6281 8367TIP3 H281676 7.549 9.623 12.699 0.1639 0.3418 -0.5738 8368TIP3 OH281677 9.678 4.340 0.981 -0.5121 -0.1692 -0.0216 8368TIP3 H181678 9.696 4.305 1.068 1.1007 -0.3020 -0.3776 8368TIP3 H281679 9.657 4.263 0.928 0.0357 -0.2683 -0.0996 8369TIP3 OH281680 9.752 6.947 11.997 0.6454 0.1230 0.2764 8369TIP3 H181681 9.836 6.901 11.993 0.5860 0.0143 0.2754 8369TIP3 H281682 9.761 7.007 12.071 1.5657 1.7540 -1.0754 8370TIP3 OH281683 9.887 5.190 12.669 -0.1326 0.3106 0.0620 8370TIP3 H181684 9.817 5.147 12.620 1.5193 -0.7498 -1.4978 8370TIP3 H281685 9.963 5.133 12.658 0.8318 1.0282 2.3107 8371TIP3 OH281686 7.216 5.273 10.233 0.0250 -0.0188 -0.4220 8371TIP3 H181687 7.179 5.194 10.194 -0.7753 0.6203 -0.9881 8371TIP3 H281688 7.226 5.251 10.326 0.0613 -0.8692 -0.6180 8372TIP3 OH281689 9.292 6.498 12.807 0.2729 0.7690 0.7671 8372TIP3 H181690 9.197 6.497 12.815 0.1940 1.4769 0.0248 8372TIP3 H281691 9.315 6.407 12.786 -0.1821 0.4893 1.4437 8373TIP3 OH281692 4.877 1.740 12.513 0.4089 -0.3305 -0.0845 8373TIP3 H181693 4.922 1.697 12.585 1.2531 -1.0882 -1.0230 8373TIP3 H281694 4.884 1.833 12.531 2.2872 -0.4297 -0.1400 8374TIP3 OH281695 7.879 6.914 0.441 0.1092 -0.4257 0.2081 8374TIP3 H181696 7.973 6.896 0.435 -0.0897 -1.8524 0.8408 8374TIP3 H281697 7.838 6.835 0.405 -0.8694 0.8775 -1.7079 8375TIP3 OH281698 6.633 7.716 11.968 0.0886 -0.1005 0.1255 8375TIP3 H181699 6.694 7.704 11.895 0.1123 -0.3743 0.1908 8375TIP3 H281700 6.685 7.696 12.046 -0.2958 -1.0909 0.1295 8376TIP3 OH281701 6.656 9.443 2.685 -0.0367 -0.6671 -1.1087 8376TIP3 H181702 6.736 9.391 2.691 -0.1530 -0.8255 -0.8956 8376TIP3 H281703 6.680 9.518 2.631 0.7310 0.1552 0.2972 8377TIP3 OH281704 5.797 2.076 8.760 -0.3272 -0.6090 -0.5498 8377TIP3 H181705 5.842 2.132 8.698 -0.2651 -1.0384 -0.8975 8377TIP3 H281706 5.846 1.993 8.758 0.7724 -0.0655 1.3915 8378TIP3 OH281707 7.820 6.928 10.618 0.2252 -0.2524 -0.1533 8378TIP3 H181708 7.766 6.849 10.627 0.2501 -0.2913 -0.3429 8378TIP3 H281709 7.829 6.961 10.708 -3.8902 2.3343 -0.4274 8379TIP3 OH281710 6.568 11.655 12.378 -0.5027 -0.6194 0.5598 8379TIP3 H181711 6.548 11.574 12.332 -0.8742 -0.2905 0.1249 8379TIP3 H281712 6.652 11.683 12.342 -1.2152 0.1045 -0.6033 8380TIP3 OH281713 2.329 0.602 1.995 0.0387 -0.8123 -0.3826 8380TIP3 H181714 2.311 0.600 1.901 3.2461 1.5198 -1.2633 8380TIP3 H281715 2.264 0.662 2.031 -0.2585 -0.4964 -1.4158 8381TIP3 OH281716 0.302 6.173 11.415 0.2072 -0.2623 0.7169 8381TIP3 H181717 0.307 6.268 11.425 0.1990 -0.2306 0.4309 8381TIP3 H281718 0.219 6.148 11.454 -0.7732 0.1030 -1.0137 8382TIP3 OH281719 6.380 10.326 12.272 0.0214 0.4344 0.0184 8382TIP3 H181720 6.433 10.405 12.281 0.0259 0.2472 2.2026 8382TIP3 H281721 6.429 10.270 12.212 0.2765 1.8475 -1.1342 8383TIP3 OH281722 7.641 10.011 9.345 0.0086 0.0596 -0.2421 8383TIP3 H181723 7.575 10.077 9.364 0.2557 0.0504 0.7208 8383TIP3 H281724 7.638 9.999 9.250 -2.7355 -1.3639 -0.0782 8384TIP3 OH281725 0.637 4.492 3.360 0.2937 0.1269 0.1542 8384TIP3 H181726 0.648 4.427 3.290 1.4111 1.9709 -1.5057 8384TIP3 H281727 0.555 4.536 3.338 0.9963 1.1770 -0.4496 8385TIP3 OH281728 4.429 5.604 12.132 -0.0843 0.1112 0.0143 8385TIP3 H181729 4.346 5.599 12.085 -0.4383 0.5335 0.5859 8385TIP3 H281730 4.420 5.680 12.189 1.2599 1.0500 -0.9781 8386TIP3 OH281731 10.493 7.982 0.674 0.5367 -0.0391 0.1694 8386TIP3 H181732 10.484 7.890 0.647 0.7501 -0.2341 0.7530 8386TIP3 H281733 10.537 8.024 0.599 -1.2892 0.0202 -0.9177 8387TIP3 OH281734 9.100 10.848 2.331 0.1336 -0.1505 0.3412 8387TIP3 H181735 9.074 10.870 2.241 1.1753 0.3276 0.1333 8387TIP3 H281736 9.112 10.933 2.373 1.6482 -0.3244 0.3145 8388TIP3 OH281737 8.739 7.048 3.318 -0.0423 0.6603 0.3108 8388TIP3 H181738 8.824 7.069 3.355 0.4161 1.0134 -0.8820 8388TIP3 H281739 8.751 7.058 3.223 -1.4583 0.9156 0.1347 8389TIP3 OH281740 7.032 9.785 11.441 -0.4079 -0.4617 1.0067 8389TIP3 H181741 7.059 9.873 11.415 -2.3741 -0.3363 -0.8670 8389TIP3 H281742 7.085 9.727 11.387 0.9253 -0.4689 2.2784 8390TIP3 OH281743 2.097 10.384 4.168 -0.2306 -0.5525 0.0883 8390TIP3 H181744 2.159 10.311 4.169 2.0119 1.1473 -2.3025 8390TIP3 H281745 2.013 10.345 4.195 1.2253 -3.5740 0.6347 8391TIP3 OH281746 1.653 6.327 10.824 0.1936 -0.3164 -0.0732 8391TIP3 H181747 1.738 6.338 10.867 0.7525 -2.1552 -0.6045 8391TIP3 H281748 1.671 6.337 10.731 -0.5427 1.0789 -0.0966 8392TIP3 OH281749 2.677 8.642 1.295 0.0159 -0.5833 -0.4605 8392TIP3 H181750 2.608 8.629 1.231 1.6703 0.3326 -2.5584 8392TIP3 H281751 2.757 8.611 1.252 1.4060 1.2325 0.6075 8393TIP3 OH281752 2.327 4.857 9.302 -0.1386 -0.5637 0.0807 8393TIP3 H181753 2.421 4.870 9.320 0.4828 -4.2143 0.2134 8393TIP3 H281754 2.305 4.776 9.348 -2.5589 -1.5772 -2.5664 8394TIP3 OH281755 10.776 6.441 4.501 0.2733 0.0888 -0.2774 8394TIP3 H181756 10.763 6.422 4.594 -0.4472 -1.2085 -0.6232 8394TIP3 H281757 10.689 6.464 4.469 -0.0402 -2.1267 -1.1823 8395TIP3 OH281758 9.572 6.205 12.460 -0.3326 -0.6809 0.2765 8395TIP3 H181759 9.665 6.229 12.460 0.3324 -2.9910 0.0887 8395TIP3 H281760 9.532 6.262 12.395 1.4599 -1.2210 -1.4045 8396TIP3 OH281761 3.149 4.628 10.617 0.0133 0.6209 -0.6130 8396TIP3 H181762 3.170 4.653 10.527 -2.1996 1.7889 -0.8713 8396TIP3 H281763 3.094 4.699 10.649 -0.3389 -0.4276 1.2099 8397TIP3 OH281764 6.948 5.019 0.858 0.6068 0.4004 0.9620 8397TIP3 H181765 6.981 5.086 0.918 -0.3819 1.2377 0.6035 8397TIP3 H281766 6.856 5.009 0.881 0.2121 0.7243 -0.3721 8398TIP3 OH281767 5.576 2.077 10.615 -0.5757 -0.1011 0.1791 8398TIP3 H181768 5.664 2.106 10.642 -0.0251 -0.9225 -0.6609 8398TIP3 H281769 5.521 2.095 10.690 -0.1408 2.4658 -0.0471 8399TIP3 OH281770 9.580 5.380 3.163 -0.1573 0.1585 0.0291 8399TIP3 H181771 9.598 5.466 3.201 -0.8805 -0.0307 0.8017 8399TIP3 H281772 9.511 5.343 3.217 -2.8331 0.7787 -2.7074 8400TIP3 OH281773 9.504 1.975 3.605 0.0436 -0.4634 0.3468 8400TIP3 H181774 9.491 1.883 3.582 -1.4903 -0.3183 0.5269 8400TIP3 H281775 9.520 2.019 3.521 1.2531 -0.9397 0.3064 8401TIP3 OH281776 10.513 7.181 0.506 -0.0794 -0.4094 -0.3438 8401TIP3 H181777 10.599 7.201 0.543 -0.3238 0.6599 -0.3326 8401TIP3 H281778 10.496 7.091 0.533 0.6501 -0.3407 0.3979 8402TIP3 OH281779 9.035 7.233 0.180 0.0004 0.1554 -0.5460 8402TIP3 H181780 9.000 7.313 0.140 2.3569 1.4328 -0.2122 8402TIP3 H281781 9.058 7.177 0.105 1.8226 1.3934 -0.9785 8403TIP3 OH281782 1.865 10.581 10.198 -0.1234 0.1689 0.9200 8403TIP3 H181783 1.837 10.665 10.234 -0.0155 0.7681 -0.3467 8403TIP3 H281784 1.914 10.604 10.119 -1.2081 -1.1461 -0.1766 8404TIP3 OH281785 10.111 2.274 0.111 0.5489 0.0183 0.1437 8404TIP3 H181786 10.120 2.306 0.201 1.0774 1.1110 -0.2829 8404TIP3 H281787 10.051 2.200 0.118 0.9725 -0.2336 1.4656 8405TIP3 OH281788 4.102 8.324 1.102 -0.4118 -0.3710 -0.1274 8405TIP3 H181789 4.173 8.350 1.160 -0.8848 0.7156 0.0018 8405TIP3 H281790 4.045 8.401 1.099 0.9652 0.6993 -4.1866 8406TIP3 OH281791 1.947 2.802 8.369 -0.5357 -0.0969 -0.6952 8406TIP3 H181792 1.872 2.742 8.368 -0.8087 0.2311 -0.3142 8406TIP3 H281793 1.908 2.888 8.353 -0.1983 0.0360 -0.8065 8407TIP3 OH281794 0.791 10.434 4.191 0.1329 -0.0389 -0.1080 8407TIP3 H181795 0.725 10.483 4.241 0.5504 -0.2972 0.7153 8407TIP3 H281796 0.745 10.404 4.113 -0.8234 -0.5239 0.6273 8408TIP3 OH281797 4.875 8.207 9.965 0.0510 0.1311 -0.4578 8408TIP3 H181798 4.891 8.177 10.054 0.0231 -0.3919 -0.6268 8408TIP3 H281799 4.791 8.253 9.970 0.0106 0.0327 -0.2296 8409TIP3 OH281800 11.399 10.524 3.640 -0.5488 0.2240 -0.1671 8409TIP3 H181801 11.388 10.430 3.625 1.7172 -0.3189 1.1309 8409TIP3 H281802 11.438 10.557 3.559 -0.1391 -0.2087 -0.1463 8410TIP3 OH281803 0.830 7.834 0.504 -0.1536 -0.2112 0.3036 8410TIP3 H181804 0.756 7.876 0.460 1.4397 1.4285 -0.9455 8410TIP3 H281805 0.848 7.756 0.451 -0.6991 -0.3932 0.3745 8411TIP3 OH281806 6.382 9.538 0.336 0.2486 -0.7541 0.5794 8411TIP3 H181807 6.342 9.460 0.296 -0.6816 0.2278 -0.4772 8411TIP3 H281808 6.471 9.511 0.358 0.3148 -1.7671 -0.8320 8412TIP3 OH281809 3.840 2.109 1.134 -0.0092 -0.0123 0.0105 8412TIP3 H181810 3.855 2.022 1.171 -0.7943 0.1048 0.6377 8412TIP3 H281811 3.919 2.158 1.155 0.2440 -0.4404 0.0700 8413TIP3 OH281812 1.919 7.024 10.267 0.1897 -0.8391 0.8083 8413TIP3 H181813 1.981 7.068 10.325 -0.3774 -1.4411 1.9052 8413TIP3 H281814 1.840 7.013 10.320 -1.4875 1.3354 -1.0077 8414TIP3 OH281815 2.957 2.485 2.093 -0.3232 0.3897 -0.0534 8414TIP3 H181816 2.942 2.537 2.014 -0.2626 0.3795 -0.0710 8414TIP3 H281817 3.002 2.545 2.153 -0.7589 0.5342 0.1338 8415TIP3 OH281818 6.488 11.766 4.151 0.5915 0.4330 0.1000 8415TIP3 H181819 6.493 11.678 4.112 -1.1920 -0.4170 1.6142 8415TIP3 H281820 6.491 11.750 4.246 0.6592 2.0682 0.3950 8416TIP3 OH281821 3.857 10.156 13.009 -0.2194 -0.1886 -0.2711 8416TIP3 H181822 3.895 10.136 13.094 -2.0021 1.7747 1.0647 8416TIP3 H281823 3.867 10.075 12.959 1.0723 -1.3210 1.6906 8417TIP3 OH281824 3.981 6.674 3.963 -0.0871 0.0326 -0.5378 8417TIP3 H181825 3.999 6.652 4.054 0.2806 0.7379 -0.4319 8417TIP3 H281826 3.986 6.591 3.916 1.8111 -0.0619 -0.2415 8418TIP3 OH281827 7.504 1.027 11.933 -0.0474 -0.8997 0.4150 8418TIP3 H181828 7.470 1.116 11.940 2.6484 0.3630 -1.0450 8418TIP3 H281829 7.426 0.973 11.918 -1.6139 1.4994 -0.7702 8419TIP3 OH281830 3.736 0.005 3.256 -0.4444 -0.4162 -0.4674 8419TIP3 H181831 3.805 0.043 3.309 -1.6891 0.2720 0.7270 8419TIP3 H281832 3.718 0.070 3.188 1.2971 -1.3893 -1.9431 8420TIP3 OH281833 5.586 4.702 1.016 -0.3579 0.0079 -0.5035 8420TIP3 H181834 5.642 4.771 1.048 -0.0156 -1.1443 1.5198 8420TIP3 H281835 5.635 4.662 0.944 0.5340 0.2623 -0.0379 8421TIP3 OH281836 9.775 1.493 11.677 -0.0081 -0.3632 0.0077 8421TIP3 H181837 9.867 1.471 11.662 0.4010 1.1946 0.1100 8421TIP3 H281838 9.777 1.582 11.713 -1.5136 -0.5704 0.6734 8422TIP3 OH281839 11.289 5.510 10.046 -0.5018 0.3406 0.0525 8422TIP3 H181840 11.304 5.445 10.114 -1.7702 -0.9285 -0.8080 8422TIP3 H281841 11.215 5.475 9.996 0.9136 0.7346 -2.5235 8423TIP3 OH281842 1.836 9.696 12.235 0.4539 0.3086 -0.1755 8423TIP3 H181843 1.826 9.789 12.216 0.6710 0.6897 1.4078 8423TIP3 H281844 1.894 9.693 12.312 0.7481 -1.1490 -0.4213 8424TIP3 OH281845 6.540 7.266 2.570 -0.6671 -0.2053 -0.2225 8424TIP3 H181846 6.553 7.360 2.579 0.2398 -0.1270 -1.9189 8424TIP3 H281847 6.446 7.256 2.556 -0.6546 0.5332 -0.8759 8425TIP3 OH281848 7.029 3.591 2.164 -0.4633 0.6064 0.4504 8425TIP3 H181849 6.950 3.602 2.111 0.0694 -0.9469 -0.7085 8425TIP3 H281850 6.998 3.546 2.243 -0.4994 -1.7762 -0.8436 8426TIP3 OH281851 0.404 6.342 4.346 -0.0385 0.5322 0.2983 8426TIP3 H181852 0.480 6.349 4.288 -0.9947 3.0403 -0.7868 8426TIP3 H281853 0.394 6.430 4.384 -2.3116 0.2519 0.4931 8427TIP3 OH281854 6.076 9.409 12.413 -0.9064 0.6838 0.6755 8427TIP3 H181855 6.080 9.498 12.449 -0.4806 0.9443 0.0093 8427TIP3 H281856 6.003 9.368 12.459 -1.0159 1.3330 1.0965 8428TIP3 OH281857 9.864 4.102 8.903 0.6945 0.2252 -0.5395 8428TIP3 H181858 9.799 4.081 8.970 0.7451 0.4647 -0.4169 8428TIP3 H281859 9.815 4.153 8.838 0.4740 -0.6002 -1.0379 8429TIP3 OH281860 9.666 0.481 10.928 0.2971 -0.1150 0.4310 8429TIP3 H181861 9.678 0.567 10.887 1.2612 0.9840 2.8026 8429TIP3 H281862 9.753 0.442 10.925 0.2974 -0.1639 1.1059 8430TIP3 OH281863 7.709 1.622 12.550 -0.5146 -0.0088 0.4390 8430TIP3 H181864 7.746 1.605 12.464 0.4691 -0.6397 0.9694 8430TIP3 H281865 7.641 1.556 12.561 -2.8231 1.9295 -1.0644 8431TIP3 OH281866 -0.002 10.506 8.764 0.6416 0.4856 -0.2698 8431TIP3 H181867 0.004 10.577 8.701 -0.8855 1.8143 0.9843 8431TIP3 H281868 0.059 10.440 8.733 2.4667 2.5339 -1.2321 8432TIP3 OH281869 7.594 6.782 11.435 0.3754 -0.2686 0.2109 8432TIP3 H181870 7.664 6.737 11.388 0.8930 1.7529 -1.0390 8432TIP3 H281871 7.604 6.874 11.412 -0.6872 0.5266 2.6096 8433TIP3 OH281872 8.357 7.705 1.743 0.1850 -0.0701 0.3099 8433TIP3 H181873 8.283 7.724 1.685 1.6311 -0.6064 -1.8166 8433TIP3 H281874 8.397 7.790 1.760 -0.5146 0.1442 0.9182 8434TIP3 OH281875 11.064 0.804 10.870 0.0254 0.1081 -0.0825 8434TIP3 H181876 11.102 0.855 10.942 -0.0958 -0.8689 0.7030 8434TIP3 H281877 10.970 0.820 10.877 -0.1704 -1.2722 1.0666 8435TIP3 OH281878 9.599 4.290 10.470 0.2629 0.4131 -0.0485 8435TIP3 H181879 9.540 4.354 10.429 0.6112 -0.5361 -2.1312 8435TIP3 H281880 9.549 4.257 10.545 -1.2437 0.7447 -0.8616 8436TIP3 OH281881 5.016 1.138 0.517 0.0370 0.1438 -0.4593 8436TIP3 H181882 5.073 1.133 0.441 -0.5076 -2.4193 -0.7891 8436TIP3 H281883 5.056 1.079 0.581 -0.1504 1.3581 0.8159 8437TIP3 OH281884 0.607 9.217 12.082 0.4361 -0.4241 -0.1476 8437TIP3 H181885 0.585 9.274 12.156 1.8689 0.7696 -0.5715 8437TIP3 H281886 0.613 9.277 12.007 -2.2986 -1.7765 -1.5834 8438TIP3 OH281887 7.350 1.226 11.189 0.1663 0.0249 0.2393 8438TIP3 H181888 7.420 1.235 11.253 0.7557 -0.2377 -0.3641 8438TIP3 H281889 7.288 1.295 11.212 0.8033 0.5106 0.5334 8439TIP3 OH281890 0.418 10.086 10.167 0.2749 -0.8625 0.7004 8439TIP3 H181891 0.478 10.018 10.197 2.8290 0.7479 -0.4289 8439TIP3 H281892 0.393 10.057 10.079 1.6172 -0.2304 0.0919 8440TIP3 OH281893 11.031 10.731 12.920 0.0020 0.0033 -0.3575 8440TIP3 H181894 11.027 10.765 13.009 1.3008 2.5151 -1.1413 8440TIP3 H281895 11.121 10.750 12.891 0.1027 -2.1848 -1.6941 8441TIP3 OH281896 3.479 1.113 2.469 0.3676 -0.4087 0.6138 8441TIP3 H181897 3.562 1.132 2.426 -0.1164 -1.1073 -0.6875 8441TIP3 H281898 3.439 1.199 2.485 0.1118 -0.1327 -1.2930 8442TIP3 OH281899 5.693 3.957 12.591 -0.1172 -0.3450 -0.4529 8442TIP3 H181900 5.626 3.975 12.657 -0.1087 -2.4037 0.1924 8442TIP3 H281901 5.735 3.876 12.621 1.4698 -0.0672 -1.7839 8443TIP3 OH281902 9.541 0.821 0.554 0.1013 -0.0987 -0.1002 8443TIP3 H181903 9.528 0.748 0.493 0.1381 0.1802 -0.4441 8443TIP3 H281904 9.455 0.860 0.564 0.3006 0.5644 -0.8782 8444TIP3 OH281905 9.089 6.447 12.326 0.2744 0.3662 0.4148 8444TIP3 H181906 9.161 6.479 12.382 -0.2296 -1.8908 2.5221 8444TIP3 H281907 9.015 6.439 12.385 -1.2944 1.0529 -1.3733 8445TIP3 OH281908 10.533 11.442 2.067 -0.2945 0.2222 0.1358 8445TIP3 H181909 10.580 11.399 2.139 1.3028 0.3342 -0.7900 8445TIP3 H281910 10.474 11.375 2.033 0.8325 -0.6685 -0.1018 8446TIP3 OH281911 7.158 5.264 1.041 -0.2207 -0.4900 0.1297 8446TIP3 H181912 7.227 5.210 1.001 -0.1471 -1.7876 1.8719 8446TIP3 H281913 7.197 5.351 1.047 0.3431 -0.6354 -1.1103 8447TIP3 OH281914 5.187 10.923 1.357 -0.1305 0.3390 0.7950 8447TIP3 H181915 5.196 10.950 1.266 -0.3640 1.5815 1.1085 8447TIP3 H281916 5.138 10.995 1.398 0.5026 0.0942 2.0252 8448TIP3 OH281917 0.668 6.554 0.261 0.3031 -0.5746 -0.0711 8448TIP3 H181918 0.723 6.619 0.304 0.5979 -0.9232 0.0920 8448TIP3 H281919 0.727 6.506 0.204 0.7586 -2.6136 1.9640 8449TIP3 OH281920 6.846 6.646 9.477 -0.1092 -0.0037 -0.4027 8449TIP3 H181921 6.798 6.615 9.400 0.8405 -0.2364 -0.9208 8449TIP3 H281922 6.835 6.741 9.476 -0.7595 -0.0775 -0.3754 8450TIP3 OH281923 10.181 8.346 2.406 0.4616 0.0449 -0.1050 8450TIP3 H181924 10.211 8.342 2.497 -1.5838 -0.6006 0.6118 8450TIP3 H281925 10.103 8.290 2.404 -0.5672 1.4064 -1.8259 8451TIP3 OH281926 8.948 6.399 0.439 0.8161 -0.6986 -0.0533 8451TIP3 H181927 8.963 6.357 0.354 -1.1374 1.2780 -1.4768 8451TIP3 H281928 8.880 6.345 0.480 -0.9512 0.3671 -1.4378 8452TIP3 OH281929 9.928 6.312 9.803 0.5597 -0.6887 -0.0245 8452TIP3 H181930 9.893 6.230 9.839 -0.2782 -0.3518 -0.0431 8452TIP3 H281931 9.914 6.376 9.873 -0.8870 -0.0694 -0.8305 8453TIP3 OH281932 7.701 8.894 0.869 0.1562 -0.3884 -0.1078 8453TIP3 H181933 7.609 8.915 0.882 -0.2583 -1.3515 -1.3513 8453TIP3 H281934 7.748 8.962 0.918 -1.1454 2.2539 -2.2288 8454TIP3 OH281935 10.238 10.186 0.278 -0.2734 -0.0523 -0.0016 8454TIP3 H181936 10.284 10.143 0.350 0.2577 0.5428 0.0257 8454TIP3 H281937 10.300 10.183 0.205 -0.5142 0.0161 -0.2100 8455TIP3 OH281938 0.251 6.357 12.194 0.4525 0.3930 -0.1127 8455TIP3 H181939 0.270 6.435 12.245 -0.7201 0.4049 0.3516 8455TIP3 H281940 0.300 6.368 12.113 2.4990 0.2928 1.0390 8456TIP3 OH281941 6.361 7.631 8.653 -0.2751 0.3498 0.1333 8456TIP3 H181942 6.277 7.624 8.699 -0.6629 0.0601 -0.6056 8456TIP3 H281943 6.348 7.702 8.591 -0.0627 0.1189 -0.1764 8457TIP3 OH281944 2.747 6.582 12.467 -0.0961 -0.1435 0.2933 8457TIP3 H181945 2.785 6.666 12.443 -0.6267 -0.1007 -0.4230 8457TIP3 H281946 2.721 6.592 12.559 -0.1841 0.4789 0.2015 8458TIP3 OH281947 3.055 6.078 3.451 -0.2010 0.0140 -0.2554 8458TIP3 H181948 3.068 6.075 3.546 2.5163 0.1725 -0.5590 8458TIP3 H281949 3.049 5.986 3.425 0.3878 -0.0826 -0.0664 8459TIP3 OH281950 6.778 7.842 8.767 -0.2709 0.1939 0.8788 8459TIP3 H181951 6.745 7.754 8.752 -1.0398 0.5162 0.6307 8459TIP3 H281952 6.704 7.899 8.745 0.9272 1.0217 -1.2459 8460TIP3 OH281953 6.669 4.416 0.909 0.8130 0.5400 0.3893 8460TIP3 H181954 6.730 4.395 0.838 2.0360 0.8379 1.3112 8460TIP3 H281955 6.715 4.389 0.988 -0.9097 -0.6358 1.0220 8461TIP3 OH281956 4.280 8.098 1.289 0.4277 -0.2412 -0.4922 8461TIP3 H181957 4.368 8.122 1.261 0.0867 0.8053 -0.7093 8461TIP3 H281958 4.285 8.095 1.385 1.3469 -2.8390 -0.5483 8462TIP3 OH281959 7.349 11.389 12.408 0.1863 -0.0236 -0.2992 8462TIP3 H181960 7.325 11.410 12.318 0.8327 1.2788 -0.1864 8462TIP3 H281961 7.372 11.473 12.447 -0.1899 -0.5474 1.1250 8463TIP3 OH281962 1.727 2.388 10.760 -0.3902 -0.2702 0.1217 8463TIP3 H181963 1.808 2.361 10.715 0.5266 -0.2245 1.6570 8463TIP3 H281964 1.733 2.344 10.845 -0.9640 1.4010 1.0479 8464TIP3 OH281965 3.113 0.105 0.072 -0.0847 -0.0546 0.0031 8464TIP3 H181966 3.060 0.059 0.007 -2.4538 0.4099 1.4782 8464TIP3 H281967 3.150 0.035 0.127 2.1420 -0.4665 -1.8491 8465TIP3 OH281968 6.279 5.234 9.537 0.2135 -0.1734 0.3204 8465TIP3 H181969 6.365 5.214 9.500 0.0524 -0.2712 -0.0118 8465TIP3 H281970 6.282 5.198 9.625 0.0145 -1.4954 -0.1840 8466TIP3 OH281971 5.881 0.466 8.913 -0.2366 -0.2771 0.2765 8466TIP3 H181972 5.898 0.538 8.974 -1.9378 -1.5461 2.3998 8466TIP3 H281973 5.929 0.392 8.950 -0.5264 -0.8514 -0.4844 8467TIP3 OH281974 7.618 2.013 1.046 -0.5815 -0.6237 0.2075 8467TIP3 H181975 7.678 1.948 1.009 -1.1429 -0.7069 -0.5846 8467TIP3 H281976 7.575 2.052 0.969 -1.0167 -0.0654 0.7277 8468TIP3 OH281977 6.912 11.765 10.345 -0.5544 0.3862 0.2108 8468TIP3 H181978 6.968 11.819 10.401 1.4766 -2.2387 0.8917 8468TIP3 H281979 6.937 11.675 10.365 -1.5635 -0.7882 -3.1040 8469TIP3 OH281980 2.844 4.690 3.653 -0.4512 -0.1340 0.2820 8469TIP3 H181981 2.854 4.733 3.739 0.8880 0.9810 -0.3862 8469TIP3 H281982 2.879 4.602 3.666 1.7807 0.7053 0.3899 8470TIP3 OH281983 3.036 11.694 1.068 -0.2889 -0.4199 0.1105 8470TIP3 H181984 2.966 11.725 1.125 1.2121 -0.1481 1.8877 8470TIP3 H281985 3.041 11.600 1.085 0.5721 -0.2357 0.9232 8471TIP3 OH281986 3.570 2.788 10.178 -0.1469 0.1496 0.1581 8471TIP3 H181987 3.592 2.879 10.155 1.6052 -0.2054 0.3155 8471TIP3 H281988 3.547 2.792 10.271 -0.9220 0.5609 -0.0456 8472TIP3 OH281989 9.585 6.199 2.678 0.3009 0.3322 -0.4119 8472TIP3 H181990 9.656 6.145 2.712 0.2483 0.3392 -0.2905 8472TIP3 H281991 9.625 6.284 2.660 0.3587 0.2874 -0.4983 8473TIP3 OH281992 9.283 9.827 4.165 0.1610 -0.3349 0.2584 8473TIP3 H181993 9.241 9.794 4.244 0.1578 0.0889 0.4373 8473TIP3 H281994 9.341 9.897 4.196 -0.9127 0.8208 -0.2525 8474TIP3 OH281995 10.996 10.955 4.558 0.0123 0.1691 -0.1282 8474TIP3 H181996 11.005 11.030 4.498 -0.5381 -0.6319 -1.2564 8474TIP3 H281997 10.978 10.995 4.643 0.1648 1.3319 -0.6118 8475TIP3 OH281998 10.675 1.979 1.792 -0.5981 0.3688 -0.3207 8475TIP3 H181999 10.731 1.992 1.716 -1.0330 1.0067 -0.5374 8475TIP3 H282000 10.674 2.064 1.836 -0.3385 0.0013 0.4122 8476TIP3 OH282001 9.423 6.578 2.768 0.2827 0.0464 0.5837 8476TIP3 H182002 9.405 6.664 2.730 -0.7312 -0.3659 0.0856 8476TIP3 H282003 9.342 6.528 2.753 0.1824 -0.4338 2.4904 8477TIP3 OH282004 10.478 9.616 4.426 0.4646 -0.4495 0.3978 8477TIP3 H182005 10.447 9.561 4.498 0.5113 -0.8126 0.1412 8477TIP3 H282006 10.398 9.640 4.379 0.5296 -1.1192 -0.0729 8478TIP3 OH282007 9.389 7.549 10.754 0.0306 -0.0731 0.3803 8478TIP3 H182008 9.390 7.469 10.807 0.9637 -0.4053 -0.1096 8478TIP3 H282009 9.392 7.517 10.663 -2.5307 0.4486 0.0464 8479TIP3 OH282010 2.312 6.963 10.279 -0.4571 0.3021 -0.4750 8479TIP3 H182011 2.339 6.919 10.359 0.1475 1.0153 -0.2759 8479TIP3 H282012 2.325 6.898 10.210 -1.7923 -0.6084 0.0912 8480TIP3 OH282013 9.147 1.404 12.589 0.3241 0.0911 0.1291 8480TIP3 H182014 9.237 1.369 12.583 0.0882 -0.3673 -1.0168 8480TIP3 H282015 9.096 1.332 12.627 0.3206 0.1367 0.2120 8481TIP3 OH282016 4.878 4.954 2.334 0.3099 0.4732 -0.1122 8481TIP3 H182017 4.963 4.959 2.378 1.4290 -1.1118 -1.8926 8481TIP3 H282018 4.887 5.011 2.258 0.7640 -1.5098 -1.6503 8482TIP3 OH282019 6.557 3.114 0.836 -0.4215 0.6804 -0.0504 8482TIP3 H182020 6.627 3.059 0.801 -0.0811 1.0736 0.0003 8482TIP3 H282021 6.602 3.174 0.896 -0.5073 2.1522 -1.3915 8483TIP3 OH282022 1.085 11.516 2.387 -0.1189 -0.1363 -0.0189 8483TIP3 H182023 1.024 11.550 2.322 -1.1090 -1.0249 0.4092 8483TIP3 H282024 1.030 11.466 2.448 0.5139 1.9067 2.4086 8484TIP3 OH282025 3.203 11.154 0.117 0.5372 -0.3454 -0.4724 8484TIP3 H182026 3.126 11.150 0.060 1.3354 -0.7525 -1.5678 8484TIP3 H282027 3.251 11.074 0.097 0.0979 -1.2842 1.9326 8485TIP3 OH282028 3.339 2.749 2.565 -0.1884 0.2690 -0.4023 8485TIP3 H182029 3.295 2.833 2.550 -0.2676 0.1764 -0.6957 8485TIP3 H282030 3.411 2.748 2.502 0.0898 0.3112 -0.0909 8486TIP3 OH282031 0.093 9.176 1.347 0.0148 0.4067 -0.3425 8486TIP3 H182032 0.162 9.214 1.402 -1.4300 0.2268 1.7166 8486TIP3 H282033 0.112 9.082 1.348 -0.7459 0.2438 1.0168 8487TIP3 OH282034 1.332 2.764 11.259 0.3250 -0.7527 -0.1027 8487TIP3 H182035 1.398 2.811 11.311 0.6419 1.0073 -1.9909 8487TIP3 H282036 1.250 2.778 11.307 0.4922 1.4007 -0.3357 8488TIP3 OH282037 9.514 1.550 12.645 -0.1801 0.2785 -0.1054 8488TIP3 H182038 9.451 1.568 12.576 -0.3135 -0.4851 -0.1967 8488TIP3 H282039 9.571 1.482 12.608 -0.7215 -0.7031 0.7835 8489TIP3 OH282040 4.764 3.743 1.776 0.1774 -0.2665 -0.2125 8489TIP3 H182041 4.682 3.724 1.731 0.5720 -0.8250 -0.6947 8489TIP3 H282042 4.823 3.773 1.708 0.4398 -0.0506 0.1061 8490TIP3 OH282043 9.794 9.149 11.211 0.2270 0.5641 0.4966 8490TIP3 H182044 9.763 9.159 11.302 1.0947 1.0163 0.7474 8490TIP3 H282045 9.889 9.159 11.217 0.4170 -0.6461 -0.2973 8491TIP3 OH282046 7.158 8.171 1.484 -0.1535 -0.1085 0.0988 8491TIP3 H182047 7.159 8.076 1.479 -1.3117 -0.0668 -1.9133 8491TIP3 H282048 7.208 8.200 1.407 1.6158 0.9555 1.5674 8492TIP3 OH282049 5.335 10.064 12.254 0.0175 0.2793 0.0836 8492TIP3 H182050 5.362 10.040 12.343 -1.3354 -0.3781 0.3338 8492TIP3 H282051 5.289 9.987 12.221 -0.4152 0.9027 -0.7979 8493TIP3 OH282052 8.352 6.937 1.951 0.8479 -0.8266 -0.1130 8493TIP3 H182053 8.391 6.945 2.038 -0.0871 0.2128 0.2467 8493TIP3 H282054 8.346 6.842 1.935 1.0455 -1.0267 0.9536 8494TIP3 OH282055 2.727 3.460 12.365 -0.6719 -0.1933 0.2005 8494TIP3 H182056 2.717 3.383 12.309 -0.1044 0.4652 -0.8311 8494TIP3 H282057 2.806 3.442 12.417 0.4970 0.4251 -1.2961 8495TIP3 OH282058 5.767 3.258 0.061 -0.0349 0.1265 0.0094 8495TIP3 H182059 5.712 3.303 0.125 1.1177 -0.4600 1.4662 8495TIP3 H282060 5.844 3.313 0.053 -0.1259 0.1429 -0.8287 8496TIP3 OH282061 0.919 1.979 2.403 0.3334 -0.3307 0.3510 8496TIP3 H182062 0.992 2.029 2.439 1.0152 -1.2414 0.2677 8496TIP3 H282063 0.930 1.985 2.308 2.2733 -3.1784 0.2902 8497TIP3 OH282064 6.461 7.876 13.187 -0.1953 -0.8742 -0.1881 8497TIP3 H182065 6.449 7.971 13.182 -1.0074 -0.9541 0.1945 8497TIP3 H282066 6.556 7.865 13.191 -0.1183 -0.0039 1.0707 8498TIP3 OH282067 11.697 11.163 5.009 -0.2425 0.8185 0.7495 8498TIP3 H182068 11.627 11.171 4.943 -0.5635 0.6650 1.0655 8498TIP3 H282069 11.669 11.089 5.063 0.3181 0.5704 0.7023 8499TIP3 OH282070 0.710 10.339 0.339 -0.3592 0.6911 0.4558 8499TIP3 H182071 0.703 10.430 0.367 -1.7266 1.1495 -1.1764 8499TIP3 H282072 0.791 10.336 0.288 -0.6240 1.1632 -0.0038 8500TIP3 OH282073 0.121 2.988 1.713 0.2170 0.3297 0.1215 8500TIP3 H182074 0.030 3.018 1.708 0.2583 0.6048 0.8277 8500TIP3 H282075 0.159 3.041 1.784 0.3379 -1.2974 1.3263 8501TIP3 OH282076 3.083 3.845 12.849 0.0248 -0.0909 0.2510 8501TIP3 H182077 3.043 3.896 12.919 0.8830 0.4031 0.4016 8501TIP3 H282078 3.142 3.785 12.895 0.6392 0.2799 -0.0441 8502TIP3 OH282079 11.513 2.975 3.981 0.3212 0.2589 -0.0601 8502TIP3 H182080 11.518 3.050 4.040 0.3995 0.2588 -0.0664 8502TIP3 H282081 11.602 2.942 3.977 0.1935 -0.1434 0.3350 8503TIP3 OH282082 4.424 10.355 0.826 -0.2724 0.2964 -0.4619 8503TIP3 H182083 4.387 10.276 0.864 -2.7172 1.3653 -0.4160 8503TIP3 H282084 4.479 10.392 0.895 -1.3504 0.0620 0.5502 8504TIP3 OH282085 3.573 11.302 0.727 0.4985 -0.1830 0.2194 8504TIP3 H182086 3.509 11.231 0.724 1.3305 -1.1701 2.8750 8504TIP3 H282087 3.654 11.265 0.693 0.7939 -0.3839 1.1057 8505TIP3 OH282088 7.256 0.959 11.235 0.2833 0.3323 0.4472 8505TIP3 H182089 7.165 0.969 11.208 0.1298 -0.5936 0.5870 8505TIP3 H282090 7.293 1.047 11.228 -0.4820 0.6238 -0.1068 8506TIP3 OH282091 10.685 9.018 2.863 -0.3488 -0.5599 0.4287 8506TIP3 H182092 10.592 9.005 2.843 -0.6581 0.6174 0.9981 8506TIP3 H282093 10.724 8.931 2.852 -1.5960 -1.1678 0.6013 8507TIP3 OH282094 5.488 6.393 0.261 -0.1158 0.0725 -0.1286 8507TIP3 H182095 5.549 6.375 0.190 0.7286 0.4991 0.4691 8507TIP3 H282096 5.484 6.488 0.266 -1.1150 0.0527 -0.3881 8508TIP3 OH282097 2.870 7.979 0.781 0.5053 -0.1509 0.0675 8508TIP3 H182098 2.827 7.943 0.859 -0.4265 1.9753 0.6080 8508TIP3 H282099 2.861 7.911 0.715 -2.6953 -0.3107 0.5052 8509TIP3 OH282100 8.749 4.544 10.529 0.2057 0.4247 -0.3045 8509TIP3 H182101 8.698 4.537 10.610 0.7901 0.7015 0.0944 8509TIP3 H282102 8.739 4.634 10.501 -0.8485 0.0706 -1.1228 8510TIP3 OH282103 6.573 6.347 9.370 0.2462 -0.0168 -0.2309 8510TIP3 H182104 6.523 6.275 9.332 -0.5406 -0.1089 0.9488 8510TIP3 H282105 6.625 6.306 9.440 1.2238 0.2492 -0.7848 8511TIP3 OH282106 10.043 5.087 11.633 -0.3771 0.0902 0.0730 8511TIP3 H182107 10.010 5.033 11.704 1.1048 -1.2726 -0.2172 8511TIP3 H282108 10.007 5.174 11.650 0.1757 -0.1186 2.6545 8512TIP3 OH282109 0.365 1.746 13.094 -0.1492 0.5790 0.0595 8512TIP3 H182110 0.355 1.819 13.033 -0.4696 -0.3642 -1.0356 8512TIP3 H282111 0.437 1.773 13.151 0.0959 1.5192 -0.6732 8513TIP3 OH282112 2.394 11.683 3.187 0.0786 0.3181 0.0697 8513TIP3 H182113 2.405 11.711 3.096 0.9480 -0.0722 0.0517 8513TIP3 H282114 2.345 11.755 3.227 -2.7865 -0.7149 -1.3372 8514TIP3 OH282115 0.545 2.918 12.356 0.2868 0.4015 -0.9322 8514TIP3 H182116 0.625 2.894 12.401 -0.1828 -1.1767 -0.8943 8514TIP3 H282117 0.495 2.837 12.349 -2.4719 1.7142 1.3321 8515TIP3 OH282118 4.312 7.569 4.126 -0.1883 0.3184 -0.4002 8515TIP3 H182119 4.310 7.543 4.034 -0.0266 -1.5705 0.0723 8515TIP3 H282120 4.399 7.545 4.156 -0.7892 -0.6856 0.6362 8516TIP3 OH282121 2.772 8.402 8.421 0.1323 0.1997 0.1686 8516TIP3 H182122 2.689 8.448 8.407 0.4726 0.4191 -1.4250 8516TIP3 H282123 2.747 8.313 8.445 -0.5861 0.1954 -0.5383 8517TIP3 OH282124 3.113 0.449 9.822 0.3459 0.2682 0.1565 8517TIP3 H182125 3.040 0.396 9.790 0.3491 0.0419 0.5257 8517TIP3 H282126 3.187 0.426 9.765 -0.1680 1.3981 -1.0159 8518TIP3 OH282127 2.168 0.148 11.909 1.0109 -0.1961 0.1140 8518TIP3 H182128 2.131 0.237 11.901 -1.7867 -1.3869 -2.3811 8518TIP3 H282129 2.107 0.102 11.967 1.8371 -0.7811 0.5324 8519TIP3 OH282130 4.407 1.364 0.684 0.6429 0.1134 0.1911 8519TIP3 H182131 4.335 1.301 0.695 -0.3185 1.0918 -0.2971 8519TIP3 H282132 4.419 1.402 0.771 -0.6434 1.1839 -0.0593 8520TIP3 OH282133 2.395 11.763 1.012 -0.2243 0.4982 0.1759 8520TIP3 H182134 2.344 11.757 1.093 -0.5772 -0.6909 -0.1138 8520TIP3 H282135 2.343 11.715 0.948 -0.0076 1.5371 -0.8011 8521TIP3 OH282136 5.601 11.696 8.684 -0.5035 -0.6316 -0.3988 8521TIP3 H182137 5.534 11.662 8.625 -0.1744 0.5618 -1.5182 8521TIP3 H282138 5.623 11.783 8.649 0.3262 -0.2333 0.9932 8522TIP3 OH282139 0.703 7.798 1.704 -0.0598 -0.1352 0.0789 8522TIP3 H182140 0.753 7.717 1.710 0.3322 0.1172 0.2858 8522TIP3 H282141 0.679 7.805 1.611 -1.3604 -1.2208 0.3092 8523TIP3 OH282142 5.189 1.075 0.299 0.6411 -0.6554 0.3231 8523TIP3 H182143 5.160 1.006 0.240 -2.2207 0.8754 -0.2538 8523TIP3 H282144 5.189 1.154 0.244 -1.4881 0.7040 2.0839 8524TIP3 OH282145 11.255 8.639 12.203 -0.5091 0.0977 0.3013 8524TIP3 H182146 11.336 8.607 12.242 -1.1232 -0.5907 1.0462 8524TIP3 H282147 11.272 8.638 12.109 -0.2977 -1.8753 0.3229 8525TIP3 OH282148 10.314 10.744 4.117 -0.4467 0.3561 0.3042 8525TIP3 H182149 10.316 10.722 4.210 0.8610 0.8522 0.4128 8525TIP3 H282150 10.273 10.668 4.076 -0.3156 -0.2164 1.1961 8526TIP3 OH282151 1.688 9.346 9.410 -0.1138 -0.0472 -0.1452 8526TIP3 H182152 1.744 9.337 9.333 -0.1859 -0.9270 -0.1133 8526TIP3 H282153 1.607 9.383 9.376 -0.6411 -1.6701 -0.7563 8527TIP3 OH282154 7.037 9.598 4.002 -0.6929 -0.4814 0.2896 8527TIP3 H182155 6.982 9.620 3.928 -1.3938 -0.1069 0.9171 8527TIP3 H282156 7.110 9.549 3.964 0.3375 1.9175 -0.9902 8528TIP3 OH282157 1.337 2.661 8.743 0.2247 -0.0422 0.8717 8528TIP3 H182158 1.426 2.626 8.747 0.1592 -0.1886 1.0453 8528TIP3 H282159 1.300 2.622 8.664 0.8006 1.1723 -0.0412 8529TIP3 OH282160 10.960 8.921 10.220 0.8680 -0.7600 0.1844 8529TIP3 H182161 10.987 9.010 10.244 0.5633 -0.9677 1.3564 8529TIP3 H282162 11.041 8.870 10.223 1.2567 -0.3319 -1.6035 8530TIP3 OH282163 0.847 1.206 11.317 -0.1361 -0.2621 -0.2818 8530TIP3 H182164 0.860 1.117 11.350 2.2653 0.2864 0.4282 8530TIP3 H282165 0.811 1.255 11.391 0.3971 -0.2036 -0.0585 8531TIP3 OH282166 10.628 10.560 9.627 -0.5438 -0.5975 -0.0465 8531TIP3 H182167 10.720 10.580 9.610 -0.0982 -1.5676 1.0956 8531TIP3 H282168 10.598 10.516 9.548 0.2894 -1.2361 -0.0215 8532TIP3 OH282169 10.058 11.386 9.897 0.1855 0.1064 0.3731 8532TIP3 H182170 10.100 11.348 9.819 2.3307 1.6178 0.7095 8532TIP3 H282171 10.087 11.330 9.969 -0.9667 -0.6716 0.2745 8533TIP3 OH282172 7.134 11.173 10.526 -0.5907 0.5358 -0.8333 8533TIP3 H182173 7.187 11.241 10.484 -0.5193 0.1329 -1.4102 8533TIP3 H282174 7.177 11.091 10.503 0.6782 0.3655 1.7710 8534TIP3 OH282175 10.118 5.768 2.372 -0.6174 0.1940 0.2124 8534TIP3 H182176 10.117 5.856 2.335 1.9406 0.9230 1.6752 8534TIP3 H282177 10.098 5.781 2.465 1.4210 -0.5211 0.7885 8535TIP3 OH282178 3.937 2.589 10.865 -0.2717 0.0724 -0.4999 8535TIP3 H182179 4.018 2.628 10.833 -0.1310 -1.1511 -1.7447 8535TIP3 H282180 3.868 2.637 10.819 -0.2651 0.8357 0.2513 8536TIP3 OH282181 5.357 6.358 2.932 -0.4742 -0.6382 0.1596 8536TIP3 H182182 5.429 6.421 2.939 -0.8373 0.0264 -1.6066 8536TIP3 H282183 5.319 6.355 3.019 -0.1497 1.2527 0.4075 8537TIP3 OH282184 4.809 1.430 9.100 -0.3434 -0.2616 -0.4017 8537TIP3 H182185 4.715 1.421 9.088 -0.3633 0.4097 -0.7399 8537TIP3 H282186 4.842 1.464 9.017 0.4788 -2.2849 -0.9921 8538TIP3 OH282187 8.299 3.063 9.152 -0.2813 -0.1777 -0.3862 8538TIP3 H182188 8.393 3.051 9.165 -0.1809 -1.6889 -2.1682 8538TIP3 H282189 8.292 3.120 9.075 -0.8345 -0.0247 -0.2293 8539TIP3 OH282190 6.451 7.384 1.754 -0.4198 0.7289 0.4632 8539TIP3 H182191 6.510 7.453 1.785 0.6501 0.8165 -1.5344 8539TIP3 H282192 6.414 7.346 1.833 -0.4034 3.0372 1.6706 8540TIP3 OH282193 8.555 6.334 9.738 -0.6143 -0.2130 0.1890 8540TIP3 H182194 8.590 6.246 9.725 1.7089 0.7438 -0.6436 8540TIP3 H282195 8.546 6.370 9.650 -1.0297 0.5633 0.5348 8541TIP3 OH282196 10.983 2.648 1.172 0.0203 -0.1715 -0.4168 8541TIP3 H182197 10.962 2.706 1.245 -3.1971 -1.1861 -0.3691 8541TIP3 H282198 11.003 2.707 1.100 -0.1807 0.9230 0.3923 8542TIP3 OH282199 4.787 9.960 11.167 0.6465 0.2828 0.4712 8542TIP3 H182200 4.864 9.981 11.220 1.3867 0.5340 -0.6752 8542TIP3 H282201 4.755 10.045 11.138 0.4791 0.1266 0.1990 8543TIP3 OH282202 0.951 11.667 2.191 -0.0764 -0.6750 0.4931 8543TIP3 H182203 0.884 11.679 2.258 0.6121 -2.2814 1.5246 8543TIP3 H282204 0.983 11.755 2.173 -3.7295 0.4820 -1.5002 8544TIP3 OH282205 2.627 5.986 12.862 0.0299 0.2577 -0.6135 8544TIP3 H182206 2.578 5.921 12.913 0.1257 -1.5851 -2.6839 8544TIP3 H282207 2.650 6.054 12.924 -0.8351 -1.2921 1.5152 8545TIP3 OH282208 3.953 9.359 10.874 0.1646 -0.0489 -0.6525 8545TIP3 H182209 3.904 9.290 10.830 1.0731 -0.1585 -1.5118 8545TIP3 H282210 4.041 9.323 10.886 -0.1670 -0.2310 1.7695 8546TIP3 OH282211 5.721 8.543 3.027 -0.1893 0.1759 0.6974 8546TIP3 H182212 5.771 8.616 3.063 0.6473 -1.2391 2.6043 8546TIP3 H282213 5.761 8.465 3.067 -0.6245 -1.4008 -1.7189 8547TIP3 OH282214 1.778 7.005 3.460 -0.9300 0.3756 0.0639 8547TIP3 H182215 1.771 7.014 3.365 1.4788 -1.5081 -0.3941 8547TIP3 H282216 1.871 7.014 3.479 -1.0382 -1.4514 1.9419 8548TIP3 OH282217 3.699 7.503 10.709 0.1984 0.2499 0.2771 8548TIP3 H182218 3.747 7.502 10.792 -0.7421 2.9050 0.9529 8548TIP3 H282219 3.622 7.448 10.725 1.1609 -1.1169 0.3597 8549TIP3 OH282220 3.238 7.911 11.592 -0.3342 -0.0985 -0.1880 8549TIP3 H182221 3.201 7.947 11.511 -0.5665 -2.8151 -1.4318 8549TIP3 H282222 3.163 7.871 11.636 0.3004 -1.4844 -0.3134 8550TIP3 OH282223 0.791 8.749 8.941 0.0335 -0.0364 -0.0669 8550TIP3 H182224 0.818 8.659 8.958 1.4428 0.5213 0.8356 8550TIP3 H282225 0.701 8.754 8.975 0.3564 -0.8008 0.9571 8551TIP3 OH282226 5.591 7.163 2.715 0.3501 -0.3342 0.5206 8551TIP3 H182227 5.568 7.205 2.798 0.3377 1.8244 -0.5064 8551TIP3 H282228 5.670 7.210 2.685 -0.0477 -0.5814 -1.0012 8552TIP3 OH282229 4.390 7.845 9.816 -0.2931 -0.4750 0.0420 8552TIP3 H182230 4.454 7.788 9.858 -0.4073 -1.4007 -0.9768 8552TIP3 H282231 4.394 7.821 9.723 -0.8822 0.6711 -0.2956 8553TIP3 OH282232 4.232 10.760 11.723 0.0962 -0.1575 0.6413 8553TIP3 H182233 4.151 10.811 11.715 -0.1570 -0.2210 2.4155 8553TIP3 H282234 4.219 10.684 11.667 -1.3974 -0.5521 1.4863 8554TIP3 OH282235 9.529 7.388 4.392 0.1928 0.2067 0.2447 8554TIP3 H182236 9.514 7.389 4.487 2.5185 1.1839 0.6934 8554TIP3 H282237 9.595 7.320 4.379 -0.5400 -0.3334 -0.7927 8555TIP3 OH282238 3.318 2.430 0.329 -0.4360 -0.0319 -0.0389 8555TIP3 H182239 3.315 2.479 0.411 -0.0781 -0.4799 0.2431 8555TIP3 H282240 3.410 2.404 0.319 0.0621 2.0760 -1.7936 8556TIP3 OH282241 0.196 3.015 2.720 -0.2340 -0.6309 -0.0906 8556TIP3 H182242 0.150 2.974 2.647 -0.0280 0.4160 -0.8289 8556TIP3 H282243 0.130 3.066 2.766 0.0604 0.4478 -0.8385 8557TIP3 OH282244 10.836 0.493 0.826 0.6363 0.2299 0.6701 8557TIP3 H182245 10.791 0.415 0.859 0.9552 -0.3079 -0.1283 8557TIP3 H282246 10.927 0.464 0.814 0.5079 0.3735 -0.7543 8558TIP3 OH282247 5.205 1.315 2.675 -0.1190 -0.1855 0.0467 8558TIP3 H182248 5.248 1.268 2.746 -2.0204 -0.1353 1.2918 8558TIP3 H282249 5.129 1.261 2.653 -0.5632 0.7114 -0.7135 8559TIP3 OH282250 9.825 5.502 9.647 0.5196 -0.6737 0.2252 8559TIP3 H182251 9.801 5.586 9.685 1.8563 -0.2280 0.1313 8559TIP3 H282252 9.902 5.521 9.593 0.5139 -1.8596 -0.2304 8560TIP3 OH282253 11.695 1.596 12.255 0.8106 0.9740 -0.1468 8560TIP3 H182254 11.741 1.513 12.272 -0.0527 0.4460 -0.3357 8560TIP3 H282255 11.735 1.658 12.316 -1.1001 -0.4784 2.7950 8561TIP3 OH282256 5.292 4.404 8.549 0.4597 -0.2487 0.0813 8561TIP3 H182257 5.274 4.348 8.473 -0.8537 0.1178 0.0997 8561TIP3 H282258 5.324 4.344 8.616 -2.3068 -1.2759 0.6049 8562TIP3 OH282259 5.900 0.920 5.176 -0.0516 0.0156 -0.4003 8562TIP3 H182260 5.992 0.935 5.157 -0.4749 -0.2242 -3.1429 8562TIP3 H282261 5.856 1.001 5.151 -0.7217 -0.3442 -0.4374 8563TIP3 OH282262 3.130 10.851 13.051 -0.2010 0.0411 0.3575 8563TIP3 H182263 3.184 10.902 13.111 -1.3969 -0.7129 2.1817 8563TIP3 H282264 3.160 10.761 13.061 0.1349 0.0031 -0.8379 8564TIP3 OH282265 0.358 4.570 3.556 -0.2879 0.2701 0.0865 8564TIP3 H182266 0.355 4.553 3.462 0.8963 -1.8866 0.3824 8564TIP3 H282267 0.447 4.601 3.572 -0.8449 1.8678 0.3791 8565TIP3 OH282268 8.851 7.715 2.779 0.2134 -0.3543 -0.1028 8565TIP3 H182269 8.772 7.706 2.833 0.9047 1.1042 1.2192 8565TIP3 H282270 8.821 7.758 2.699 -0.7985 -2.4129 -0.8988 8566TIP3 OH282271 9.921 8.008 8.736 -0.1685 -0.1994 -0.3964 8566TIP3 H182272 9.833 7.999 8.699 -0.3949 0.6262 -0.0690 8566TIP3 H282273 9.940 8.101 8.731 -0.7363 0.1926 2.7838 8567TIP3 OH282274 3.922 11.671 2.482 -0.1325 1.0129 0.2365 8567TIP3 H182275 3.831 11.642 2.488 -0.3560 0.7511 -2.7203 8567TIP3 H282276 3.964 11.635 2.560 -2.2467 -0.0793 0.9509 8568TIP3 OH282277 4.340 0.367 4.193 1.1433 -0.2609 -0.0483 8568TIP3 H182278 4.304 0.338 4.277 0.3997 2.0229 0.4815 8568TIP3 H282279 4.308 0.456 4.182 2.1325 -0.1038 -2.2604 8569TIP3 OH282280 7.021 10.008 8.832 0.3739 -0.5247 0.8457 8569TIP3 H182281 7.083 10.023 8.903 1.2882 -1.1874 0.2142 8569TIP3 H282282 6.998 9.916 8.838 -1.9877 0.0694 2.1604 8570TIP3 OH282283 0.058 7.730 2.498 -0.1669 0.3840 -0.2946 8570TIP3 H182284 0.140 7.706 2.455 -0.2180 0.6282 -0.5291 8570TIP3 H282285 0.072 7.707 2.590 -0.4095 -1.0428 -0.6023 8571TIP3 OH282286 7.779 3.916 3.556 0.1373 -0.0912 -0.2605 8571TIP3 H182287 7.748 3.957 3.636 0.4343 -0.4987 0.0668 8571TIP3 H282288 7.872 3.937 3.552 0.3910 -1.0591 0.1305 8572TIP3 OH282289 5.431 1.400 10.257 0.1028 -0.0149 -0.0056 8572TIP3 H182290 5.412 1.492 10.238 -1.2255 0.6553 3.7668 8572TIP3 H282291 5.525 1.392 10.241 -0.0983 1.3721 -2.3691 8573TIP3 OH282292 5.117 8.817 12.176 -0.1191 0.6341 0.6278 8573TIP3 H182293 5.203 8.823 12.136 0.5073 -1.2366 1.5511 8573TIP3 H282294 5.126 8.864 12.259 0.0341 0.4395 0.7242 8574TIP3 OH282295 1.932 11.765 11.039 -0.0239 -0.0861 0.2156 8574TIP3 H182296 1.877 11.827 10.991 0.1188 -1.3360 -1.6573 8574TIP3 H282297 1.873 11.723 11.101 -0.3956 0.9926 0.6104 8575TIP3 OH282298 2.073 0.569 10.646 -0.3825 0.5069 -0.3774 8575TIP3 H182299 2.135 0.499 10.626 -0.0948 0.8704 -0.7990 8575TIP3 H282300 2.061 0.565 10.740 0.3620 0.4856 -0.2747 8576TIP3 OH282301 6.801 2.034 11.059 -0.1185 -0.3471 -0.6584 8576TIP3 H182302 6.748 1.957 11.036 1.3952 -1.6440 0.0460 8576TIP3 H282303 6.848 2.055 10.978 1.3280 -1.7279 -0.2134 8577TIP3 OH282304 1.218 3.408 1.013 0.1431 -0.2997 -0.1983 8577TIP3 H182305 1.180 3.321 0.996 -0.5163 -0.1309 0.3769 8577TIP3 H282306 1.262 3.431 0.931 1.0876 -1.5552 -0.0652 8578TIP3 OH282307 4.894 4.664 0.382 0.1533 -0.4874 0.9107 8578TIP3 H182308 4.970 4.607 0.393 -0.1227 -0.9031 0.6919 8578TIP3 H282309 4.827 4.608 0.342 -1.0396 -0.7924 3.1515 8579TIP3 OH282310 2.336 9.368 0.627 0.1866 -0.2909 -0.0009 8579TIP3 H182311 2.280 9.306 0.580 -0.6546 -0.0364 0.6400 8579TIP3 H282312 2.373 9.423 0.558 0.3110 -0.9933 -0.5054 8580TIP3 OH282313 2.901 0.075 0.373 -0.0359 -0.4375 -0.2132 8580TIP3 H182314 2.917 0.138 0.443 0.7904 1.1361 -1.7163 8580TIP3 H282315 2.812 0.093 0.343 0.1335 -0.0934 -0.5189 8581TIP3 OH282316 5.565 0.827 10.653 0.4453 0.2862 0.1321 8581TIP3 H182317 5.661 0.831 10.659 0.4955 -0.4815 -0.0613 8581TIP3 H282318 5.543 0.738 10.681 -0.1624 0.2416 -0.4650 8582TIP3 OH282319 3.944 10.303 1.086 -0.0126 -0.1971 -0.7609 8582TIP3 H182320 3.983 10.271 1.168 -0.6010 -2.6140 -1.3300 8582TIP3 H282321 4.011 10.287 1.020 -0.4379 -0.6012 -1.1073 8583TIP3 OH282322 4.732 3.702 9.077 0.0295 0.3110 -0.0590 8583TIP3 H182323 4.654 3.688 9.023 -0.1273 1.0342 -0.0227 8583TIP3 H282324 4.798 3.736 9.017 0.4810 -0.7583 -0.1887 8584TIP3 OH282325 8.636 1.464 13.030 -0.0310 0.8127 0.1831 8584TIP3 H182326 8.589 1.473 13.114 0.3684 0.3182 0.4668 8584TIP3 H282327 8.656 1.554 13.004 2.6257 0.9548 2.2328 8585TIP3 OH282328 6.914 8.658 10.468 -0.3982 0.6171 0.1385 8585TIP3 H182329 6.873 8.678 10.384 0.0058 -3.7162 -1.3234 8585TIP3 H282330 6.852 8.602 10.513 1.2058 -0.8178 0.6834 8586TIP3 OH282331 9.881 5.345 10.409 0.0102 -0.1894 0.0829 8586TIP3 H182332 9.807 5.406 10.415 -0.7966 -1.1593 0.3112 8586TIP3 H282333 9.890 5.327 10.315 1.3265 1.5230 -0.1629 8587TIP3 OH282334 8.522 2.868 8.378 0.0308 0.4501 -0.2610 8587TIP3 H182335 8.474 2.791 8.348 -0.4111 0.5966 0.0670 8587TIP3 H282336 8.596 2.831 8.427 -1.5109 0.1974 2.0404 8588TIP3 OH282337 10.558 10.480 11.330 -0.1436 0.2925 -0.6028 8588TIP3 H182338 10.571 10.386 11.316 -1.1370 0.4841 -3.5915 8588TIP3 H282339 10.620 10.522 11.271 -0.5266 1.5074 -0.1695 8589TIP3 OH282340 8.868 3.360 0.358 0.4277 -0.1907 0.2383 8589TIP3 H182341 8.896 3.274 0.327 1.2121 0.4475 -0.9125 8589TIP3 H282342 8.911 3.422 0.299 -1.6456 0.9495 -0.1822 8590TIP3 OH282343 7.051 9.063 1.309 0.0987 0.3413 0.1073 8590TIP3 H182344 7.049 8.967 1.308 0.4720 0.2815 1.7768 8590TIP3 H282345 7.072 9.085 1.400 -2.5429 2.0545 0.4230 8591TIP3 OH282346 11.503 4.125 13.159 0.0055 0.0835 0.9613 8591TIP3 H182347 11.466 4.200 13.114 -0.4686 -0.1368 0.9746 8591TIP3 H282348 11.427 4.078 13.193 0.2619 -0.7018 0.4797 8592TIP3 OH282349 8.169 0.572 0.943 0.1426 -0.0547 0.1576 8592TIP3 H182350 8.239 0.532 0.994 1.4207 0.5744 -1.0255 8592TIP3 H282351 8.210 0.596 0.859 -1.2695 1.0913 -0.2659 8593TIP3 OH282352 6.908 7.804 0.739 0.6115 -0.0661 -0.2196 8593TIP3 H182353 6.991 7.851 0.743 0.6761 -0.2028 0.0610 8593TIP3 H282354 6.842 7.871 0.757 0.6804 -0.0130 -0.1604 8594TIP3 OH282355 7.570 9.306 9.940 -0.0946 0.5735 0.0691 8594TIP3 H182356 7.551 9.213 9.952 2.6484 -0.0484 0.2978 8594TIP3 H282357 7.532 9.348 10.017 0.9767 -0.7789 1.4073 8595TIP3 OH282358 7.479 11.728 1.526 0.0060 -0.4940 -0.4789 8595TIP3 H182359 7.395 11.772 1.540 0.5676 -0.2554 2.9762 8595TIP3 H282360 7.458 11.654 1.469 -2.3855 -0.0126 -0.3200 8596TIP3 OH282361 11.713 6.194 1.621 -0.0634 0.4003 0.0244 8596TIP3 H182362 11.678 6.265 1.674 0.5006 0.5555 0.2041 8596TIP3 H282363 11.655 6.120 1.638 -0.6326 0.8091 -0.1403 8597TIP3 OH282364 9.682 1.450 11.034 0.3594 0.0449 -0.4637 8597TIP3 H182365 9.596 1.410 11.017 0.5752 -0.4639 -0.3501 8597TIP3 H282366 9.666 1.512 11.105 0.6318 -2.0565 1.5293 8598TIP3 OH282367 3.511 6.184 5.070 -0.2427 0.2150 -0.2821 8598TIP3 H182368 3.485 6.096 5.041 1.1113 -0.7521 1.2781 8598TIP3 H282369 3.490 6.185 5.163 1.4334 0.8844 0.1159 8599TIP3 OH282370 10.141 9.305 1.457 -0.0085 -0.0158 -0.1621 8599TIP3 H182371 10.182 9.220 1.442 1.0112 0.2921 0.7452 8599TIP3 H282372 10.214 9.366 1.467 -0.6991 0.7137 0.6334 8600TIP3 OH282373 4.009 1.381 2.216 -0.2456 -0.0309 0.3060 8600TIP3 H182374 3.919 1.401 2.190 -0.3900 -2.4232 -1.3088 8600TIP3 H282375 4.063 1.424 2.149 -0.3989 -1.7336 -0.9679 8601TIP3 OH282376 8.951 10.224 8.931 0.1022 -0.1194 -0.1067 8601TIP3 H182377 8.857 10.213 8.915 0.4486 -0.4187 -2.2949 8601TIP3 H282378 8.975 10.150 8.988 -0.8429 -0.4794 -0.1583 8602TIP3 OH282379 9.153 2.073 2.817 -0.7715 0.5574 -0.2156 8602TIP3 H182380 9.192 2.112 2.738 -0.8385 -0.9711 -1.0425 8602TIP3 H282381 9.059 2.079 2.803 -0.7905 0.7202 -0.0224 8603TIP3 OH282382 11.529 1.298 12.113 -0.2316 0.1038 -0.6648 8603TIP3 H182383 11.449 1.313 12.163 0.5483 1.5422 0.2246 8603TIP3 H282384 11.549 1.205 12.126 0.2294 0.5279 2.2149 8604TIP3 OH282385 3.539 3.180 3.442 -0.1744 0.2614 0.1360 8604TIP3 H182386 3.467 3.195 3.503 0.5907 1.3744 0.7939 8604TIP3 H282387 3.522 3.240 3.369 0.3338 0.8855 0.5226 8605TIP3 OH282388 10.279 10.354 4.834 -0.2170 -0.2092 -0.0395 8605TIP3 H182389 10.354 10.306 4.801 -0.3790 0.5424 -1.5778 8605TIP3 H282390 10.204 10.320 4.784 -0.3714 1.4208 -0.9873 8606TIP3 OH282391 7.359 6.567 11.365 0.3317 0.2601 -0.1232 8606TIP3 H182392 7.426 6.635 11.372 -1.1644 1.7739 0.0573 8606TIP3 H282393 7.334 6.549 11.455 -0.6192 0.8891 -0.2470 8607TIP3 OH282394 0.954 6.535 9.723 -0.4483 0.0169 0.4843 8607TIP3 H182395 1.034 6.534 9.671 -1.2418 0.2507 -0.7747 8607TIP3 H282396 0.930 6.628 9.730 -0.1401 0.0321 1.6340 8608TIP3 OH282397 3.660 1.128 12.802 0.2033 0.1962 0.4204 8608TIP3 H182398 3.582 1.136 12.857 0.0695 0.8468 0.1416 8608TIP3 H282399 3.659 1.206 12.746 1.2671 0.4130 0.6839 8609TIP3 OH282400 9.002 0.079 4.727 -0.1507 0.2710 0.5135 8609TIP3 H182401 9.063 0.103 4.796 0.8653 -0.0373 -0.2528 8609TIP3 H282402 8.946 0.012 4.767 1.7086 -1.4098 0.4931 8610TIP3 OH282403 0.512 4.152 12.416 -0.8389 0.0726 0.1560 8610TIP3 H182404 0.442 4.214 12.396 -0.1299 0.8795 0.0898 8610TIP3 H282405 0.502 4.133 12.509 0.8703 2.8720 1.0250 8611TIP3 OH282406 10.279 9.509 4.086 0.2169 0.1103 0.0480 8611TIP3 H182407 10.307 9.556 4.164 0.6322 0.5038 -0.3379 8611TIP3 H282408 10.205 9.559 4.052 2.2830 2.0458 -1.8624 8612TIP3 OH282409 11.709 9.106 11.965 -0.0436 0.0531 -0.3069 8612TIP3 H182410 11.794 9.111 12.009 -1.3068 -0.3605 2.3623 8612TIP3 H282411 11.691 9.197 11.938 0.9979 0.2297 -0.4618 8613TIP3 OH282412 2.428 7.147 9.405 0.2954 0.5631 -0.0383 8613TIP3 H182413 2.353 7.124 9.351 1.0781 0.1093 -0.9507 8613TIP3 H282414 2.494 7.179 9.343 1.3499 -0.3460 0.5933 8614TIP3 OH282415 1.698 9.130 11.457 -0.3452 -0.2279 -0.1447 8614TIP3 H182416 1.621 9.177 11.489 -0.1953 0.4395 -0.7175 8614TIP3 H282417 1.663 9.052 11.413 -0.5607 -1.0190 1.3887 8615TIP3 OH282418 8.303 2.127 2.471 -0.4240 0.1841 -0.2099 8615TIP3 H182419 8.340 2.039 2.460 1.0978 0.6873 0.6580 8615TIP3 H282420 8.339 2.177 2.399 -0.7464 0.2835 -0.3052 8616TIP3 OH282421 1.395 7.086 9.386 0.5212 -0.9327 0.0793 8616TIP3 H182422 1.410 7.055 9.475 -0.3979 1.8809 1.3079 8616TIP3 H282423 1.477 7.067 9.340 2.5646 1.0687 2.6354 8617TIP3 OH282424 11.078 5.238 2.149 0.3430 -0.2877 -0.9398 8617TIP3 H182425 11.141 5.241 2.078 -0.3883 -0.6318 -1.6261 8617TIP3 H282426 11.047 5.148 2.150 -0.2388 -0.0945 -0.7159 8618TIP3 OH282427 4.422 4.405 11.449 0.1078 0.1774 0.6351 8618TIP3 H182428 4.417 4.409 11.544 -1.7903 -2.6275 0.7771 8618TIP3 H282429 4.353 4.464 11.418 1.3140 1.7902 0.8947 8619TIP3 OH282430 11.357 10.976 9.047 -0.7115 -0.3960 0.1724 8619TIP3 H182431 11.431 11.005 9.100 -0.1843 -2.6269 0.7334 8619TIP3 H282432 11.346 11.046 8.982 2.1037 -0.1519 -0.1649 8620TIP3 OH282433 10.260 2.926 8.770 -0.0755 0.2207 0.3734 8620TIP3 H182434 10.288 3.011 8.803 -2.2554 0.0982 2.8642 8620TIP3 H282435 10.317 2.863 8.814 -1.0211 0.2447 1.7206 8621TIP3 OH282436 8.322 8.907 1.159 -0.7300 0.1861 0.3654 8621TIP3 H182437 8.261 8.845 1.118 -0.2710 -0.1095 0.1105 8621TIP3 H282438 8.360 8.955 1.085 1.8909 -1.9751 0.1435 8622TIP3 OH282439 11.334 5.206 11.660 -1.3033 -0.3307 -0.2373 8622TIP3 H182440 11.334 5.129 11.716 -1.7082 -0.1976 -0.0488 8622TIP3 H282441 11.269 5.187 11.593 -0.0094 -0.9792 -1.3596 8623TIP3 OH282442 10.478 5.530 2.140 0.0091 -0.4269 -0.1885 8623TIP3 H182443 10.439 5.525 2.052 1.4538 -1.2855 -0.8224 8623TIP3 H282444 10.434 5.605 2.181 -0.5655 0.1223 -1.7044 8624TIP3 OH282445 4.996 8.938 10.732 -0.1280 0.5391 0.1247 8624TIP3 H182446 4.958 8.993 10.664 0.3805 0.7502 0.0077 8624TIP3 H282447 5.089 8.962 10.734 0.5105 -1.5352 -1.1562 8625TIP3 OH282448 9.632 7.183 7.599 0.1175 0.3837 0.1628 8625TIP3 H182449 9.558 7.124 7.590 -0.4809 1.0470 0.5485 8625TIP3 H282450 9.618 7.225 7.684 0.4396 1.1780 -0.1634 8626TIP3 OH282451 9.718 2.618 8.851 -0.0805 -0.2424 0.2578 8626TIP3 H182452 9.641 2.606 8.795 -0.5948 -2.5679 1.3345 8626TIP3 H282453 9.774 2.679 8.802 -1.0497 -1.1726 -2.1862 8627TIP3 OH282454 11.710 0.297 9.988 -0.9501 -0.0118 -0.0259 8627TIP3 H182455 11.761 0.235 9.936 -3.5354 -2.4574 0.0833 8627TIP3 H282456 11.648 0.336 9.927 -2.6615 -1.4050 0.7004 8628TIP3 OH282457 7.256 3.627 0.108 -0.5243 -0.2087 -0.3254 8628TIP3 H182458 7.199 3.665 0.041 -1.5774 -0.1025 0.6072 8628TIP3 H282459 7.279 3.701 0.164 2.1501 0.1611 -1.7469 8629TIP3 OH282460 4.171 5.298 10.363 0.7629 -0.1630 -0.9529 8629TIP3 H182461 4.198 5.386 10.388 -1.3387 0.5007 -0.7593 8629TIP3 H282462 4.117 5.312 10.285 0.4092 -1.2615 -0.9176 8630TIP3 OH282463 9.559 9.050 0.508 -0.3639 -0.8541 0.5385 8630TIP3 H182464 9.482 9.026 0.560 0.2852 -0.0699 1.9241 8630TIP3 H282465 9.614 8.971 0.510 -0.4814 -0.9326 0.7895 8631TIP3 OH282466 5.019 7.296 2.407 -0.2396 0.1534 -0.0762 8631TIP3 H182467 4.978 7.377 2.376 0.8682 0.1683 -1.6516 8631TIP3 H282468 5.083 7.324 2.472 0.2039 0.5711 -0.6829 8632TIP3 OH282469 4.499 1.016 10.463 0.2672 -0.2094 0.4344 8632TIP3 H182470 4.444 1.068 10.523 -0.1077 -1.0715 0.8597 8632TIP3 H282471 4.582 1.064 10.459 -0.4908 1.1002 -0.1922 8633TIP3 OH282472 7.049 8.157 2.240 -0.4127 0.6949 0.3845 8633TIP3 H182473 7.140 8.153 2.268 -0.1431 2.4467 -0.1332 8633TIP3 H282474 7.051 8.138 2.147 -0.8266 -1.0472 0.6922 8634TIP3 OH282475 6.194 8.180 12.104 -0.8168 0.1051 0.1605 8634TIP3 H182476 6.187 8.168 12.199 -1.6012 1.4487 0.3008 8634TIP3 H282477 6.136 8.254 12.085 -2.3367 -1.4339 -1.6675 8635TIP3 OH282478 7.942 8.734 2.941 -0.0919 -0.3489 -0.0737 8635TIP3 H182479 7.916 8.736 2.849 -1.1369 -0.9671 0.1942 8635TIP3 H282480 7.964 8.642 2.957 0.0867 -0.2417 0.2954 8636TIP3 OH282481 1.507 8.969 11.297 0.4960 -0.1154 -0.2087 8636TIP3 H182482 1.413 8.972 11.274 0.4332 -0.8060 -0.0472 8636TIP3 H282483 1.530 8.877 11.289 1.2679 0.1093 -0.6430 8637TIP3 OH282484 10.896 8.229 10.554 0.0047 -0.0217 0.1505 8637TIP3 H182485 10.982 8.246 10.514 0.8670 -1.0143 1.5002 8637TIP3 H282486 10.871 8.143 10.521 0.3633 -0.5042 1.0955 8638TIP3 OH282487 3.651 5.484 4.573 -0.2172 0.4116 0.4993 8638TIP3 H182488 3.677 5.492 4.665 1.0626 1.3281 0.0971 8638TIP3 H282489 3.728 5.514 4.524 -1.2300 0.9237 -0.8510 8639TIP3 OH282490 11.253 2.375 12.262 0.4013 0.8205 0.3884 8639TIP3 H182491 11.327 2.425 12.229 -0.4847 3.0162 1.5201 8639TIP3 H282492 11.260 2.382 12.358 0.2698 -1.3600 0.6194 8640TIP3 OH282493 4.066 1.190 12.145 -0.2860 -0.2531 0.0149 8640TIP3 H182494 3.987 1.136 12.149 -0.4600 -0.1984 -1.8189 8640TIP3 H282495 4.061 1.246 12.223 -1.9014 -0.4493 0.0854 8641TIP3 OH282496 10.361 8.037 2.832 -0.1803 -0.2871 -0.1449 8641TIP3 H182497 10.422 8.013 2.761 -0.8147 -3.7103 0.2784 8641TIP3 H282498 10.418 8.062 2.905 0.5564 0.5937 -0.9942 8642TIP3 OH282499 11.158 0.781 10.416 -0.0739 0.1739 0.6060 8642TIP3 H182500 11.155 0.852 10.351 2.2419 0.1226 0.3595 8642TIP3 H282501 11.193 0.706 10.368 1.0512 -0.0518 1.7283 8643TIP3 OH282502 5.123 10.487 4.624 -0.4082 0.0847 -0.1350 8643TIP3 H182503 5.047 10.485 4.565 -0.3192 0.6445 -0.2779 8643TIP3 H282504 5.198 10.478 4.566 -0.3206 0.6326 -0.1107 8644TIP3 OH282505 1.452 8.667 9.918 0.5732 0.0979 -0.1354 8644TIP3 H182506 1.491 8.713 9.844 0.9121 0.3406 0.1822 8644TIP3 H282507 1.524 8.661 9.982 0.3537 -0.3144 0.0750 8645TIP3 OH282508 3.100 8.577 4.162 -0.0678 0.5719 -0.4164 8645TIP3 H182509 3.064 8.649 4.213 -1.0363 0.0998 -0.4160 8645TIP3 H282510 3.186 8.608 4.134 -0.2778 1.5377 -0.0266 8646TIP3 OH282511 2.897 9.152 4.769 0.1592 0.0575 0.2861 8646TIP3 H182512 2.931 9.192 4.849 -0.6033 -0.4616 0.8797 8646TIP3 H282513 2.937 9.065 4.766 0.4136 0.1813 -0.0637 8647TIP3 OH282514 9.585 8.898 12.472 -0.4226 0.0140 0.1514 8647TIP3 H182515 9.501 8.872 12.435 -1.4789 1.1645 1.5979 8647TIP3 H282516 9.616 8.967 12.414 -0.5521 -0.3026 -0.3006 8648TIP3 OH282517 10.401 7.342 2.010 -0.3767 0.1294 -0.2877 8648TIP3 H182518 10.380 7.342 2.103 -1.0805 -0.6104 -0.4397 8648TIP3 H282519 10.385 7.432 1.982 -0.1952 0.3447 0.3014 8649TIP3 OH282520 8.512 6.042 11.264 0.1465 -0.2255 -0.2516 8649TIP3 H182521 8.450 6.085 11.322 -0.7591 0.1636 -1.4731 8649TIP3 H282522 8.561 6.113 11.224 1.5267 -0.5298 0.8003 8650TIP3 OH282523 6.501 6.641 1.205 -0.5581 0.5837 -0.0632 8650TIP3 H182524 6.566 6.674 1.267 -0.5458 1.7619 -0.6722 8650TIP3 H282525 6.546 6.570 1.158 -0.7973 -0.8084 1.7158 8651TIP3 OH282526 7.874 0.732 3.034 -0.1815 0.2798 -0.6474 8651TIP3 H182527 7.931 0.657 3.013 -2.2263 -1.6150 0.1394 8651TIP3 H282528 7.903 0.801 2.975 3.3541 -0.2991 0.1698 8652TIP3 OH282529 6.481 3.746 11.526 0.0872 0.3541 -0.3284 8652TIP3 H182530 6.459 3.775 11.615 -1.4631 -2.5611 0.3843 8652TIP3 H282531 6.565 3.788 11.507 -0.2864 2.3135 1.8546 8653TIP3 OH282532 9.990 10.344 13.157 0.1203 0.2456 -0.5055 8653TIP3 H182533 9.896 10.336 13.138 0.1916 1.4041 -1.4426 8653TIP3 H282534 10.014 10.259 13.195 -1.8796 0.8023 2.3336 8654TIP3 OH282535 4.274 2.835 1.262 0.0413 -0.9251 0.0903 8654TIP3 H182536 4.339 2.798 1.322 0.8524 0.3266 0.0059 8654TIP3 H282537 4.203 2.863 1.320 0.7311 0.0957 0.4621 8655TIP3 OH282538 2.771 7.759 10.895 -0.9578 0.1462 0.3300 8655TIP3 H182539 2.808 7.821 10.957 0.5043 0.1553 -0.5034 8655TIP3 H282540 2.704 7.809 10.848 -0.7136 0.7076 0.5688 8656TIP3 OH282541 1.735 8.429 1.199 -0.0832 0.2072 0.1227 8656TIP3 H182542 1.645 8.397 1.198 -0.0515 0.0040 -2.5119 8656TIP3 H282543 1.786 8.357 1.237 -0.8228 -0.3038 0.1578 8657TIP3 OH282544 5.197 6.819 10.927 -0.0620 0.0061 0.1966 8657TIP3 H182545 5.143 6.886 10.968 -1.4080 0.0514 -1.5086 8657TIP3 H282546 5.139 6.743 10.919 1.0133 -0.9006 0.8473 8658TIP3 OH282547 6.702 4.500 9.046 -0.0752 -0.4480 -0.3463 8658TIP3 H182548 6.707 4.511 9.141 -1.7005 -0.1678 -0.2676 8658TIP3 H282549 6.692 4.589 9.012 0.4823 -0.5492 -0.7934 8659TIP3 OH282550 4.034 3.812 2.964 -0.2355 -0.0666 0.8320 8659TIP3 H182551 3.982 3.737 2.993 1.0094 -0.8257 1.1702 8659TIP3 H282552 3.977 3.888 2.980 -1.7573 -0.9506 -0.0893 8660TIP3 OH282553 4.687 11.337 11.357 0.1885 -0.4616 -0.9685 8660TIP3 H182554 4.680 11.271 11.288 -2.0065 -0.7931 -0.4798 8660TIP3 H282555 4.636 11.302 11.430 0.8195 0.7906 0.1171 8661TIP3 OH282556 6.640 3.756 12.815 -0.3798 -0.1311 0.1182 8661TIP3 H182557 6.624 3.843 12.850 -1.5754 -0.0511 -0.5589 8661TIP3 H282558 6.594 3.755 12.731 -1.0787 -1.6596 0.4793 8662TIP3 OH282559 11.177 6.401 4.171 0.2018 -0.0743 0.4098 8662TIP3 H182560 11.153 6.359 4.254 -0.5554 1.5864 1.0922 8662TIP3 H282561 11.175 6.495 4.190 2.6634 0.3234 -0.8018 8663TIP3 OH282562 4.961 5.562 2.441 0.8510 -0.3530 0.2927 8663TIP3 H182563 4.906 5.604 2.375 1.7540 0.6233 0.1167 8663TIP3 H282564 5.028 5.628 2.461 1.8146 -1.4107 0.6568 8664TIP3 OH282565 8.552 5.454 8.630 -0.3506 0.2972 0.2384 8664TIP3 H182566 8.642 5.439 8.599 0.1903 -0.2646 1.9266 8664TIP3 H282567 8.505 5.375 8.605 0.3093 -0.5570 1.5715 8665TIP3 OH282568 4.527 8.314 10.835 -0.2637 0.2785 0.3256 8665TIP3 H182569 4.449 8.296 10.783 -1.7784 1.5203 2.0009 8665TIP3 H282570 4.535 8.239 10.894 1.3563 -1.0493 -1.4575 8666TIP3 OH282571 1.296 5.866 2.559 -0.7229 0.5112 0.2841 8666TIP3 H182572 1.307 5.857 2.465 -2.1465 -0.3021 0.1605 8666TIP3 H282573 1.304 5.960 2.575 1.4035 0.4779 -0.3439 8667TIP3 OH282574 3.173 9.322 11.791 -0.5262 0.0078 -0.1603 8667TIP3 H182575 3.202 9.376 11.864 0.2137 -0.3612 -0.1682 8667TIP3 H282576 3.138 9.243 11.833 -2.3848 0.8256 -0.1104 8668TIP3 OH282577 4.387 3.053 11.696 -0.2698 -0.3557 -0.2566 8668TIP3 H182578 4.325 2.981 11.704 -0.8548 0.1155 -0.4068 8668TIP3 H282579 4.333 3.132 11.704 0.4491 0.0706 0.6595 8669TIP3 OH282580 10.003 1.112 9.835 0.3421 -0.1964 -0.3249 8669TIP3 H182581 9.963 1.047 9.777 -0.3072 -0.3159 0.2343 8669TIP3 H282582 9.932 1.136 9.896 -0.2719 2.9076 -2.0377 8670TIP3 OH282583 10.436 8.388 7.856 0.4002 0.5356 0.2191 8670TIP3 H182584 10.482 8.345 7.928 1.6704 -0.4322 -1.1039 8670TIP3 H282585 10.404 8.316 7.801 -1.2769 1.2285 0.2024 8671TIP3 OH282586 11.751 7.519 11.761 -0.1513 -0.2559 0.1637 8671TIP3 H182587 11.842 7.513 11.730 -0.8858 0.3125 -2.2551 8671TIP3 H282588 11.758 7.566 11.845 1.8886 -1.4987 0.7652 8672TIP3 OH282589 3.085 7.260 11.054 -0.4455 -0.7586 0.5831 8672TIP3 H182590 3.142 7.189 11.082 1.8980 1.3804 1.6964 8672TIP3 H282591 3.070 7.245 10.961 -0.8255 -3.1473 0.9847 8673TIP3 OH282592 6.636 0.210 4.468 -0.0825 -0.3791 -0.1662 8673TIP3 H182593 6.698 0.168 4.527 -0.6131 -0.5928 0.2501 8673TIP3 H282594 6.600 0.139 4.415 0.0097 -0.2594 -0.3939 8674TIP3 OH282595 9.977 5.695 11.523 0.4611 -0.1171 -0.2656 8674TIP3 H182596 9.993 5.665 11.434 1.1850 -0.9373 0.1263 8674TIP3 H282597 9.883 5.713 11.526 0.0604 -1.9745 -0.6414 8675TIP3 OH282598 7.503 9.676 0.920 -0.1237 -0.4464 -0.5048 8675TIP3 H182599 7.424 9.640 0.879 0.8719 -0.1300 -2.8608 8675TIP3 H282600 7.538 9.604 0.972 -3.2410 0.1238 2.8152 8676TIP3 OH282601 9.193 4.871 11.481 0.2819 -0.2072 -0.0156 8676TIP3 H182602 9.097 4.877 11.481 0.3425 1.4650 1.2161 8676TIP3 H282603 9.221 4.943 11.424 0.8343 -1.7388 -1.7941 8677TIP3 OH282604 7.109 4.051 9.388 0.6505 -0.0591 0.1842 8677TIP3 H182605 7.170 4.084 9.322 1.4110 -1.1260 0.3260 8677TIP3 H282606 7.033 4.021 9.337 1.7348 -2.0203 -0.3849 8678TIP3 OH282607 1.379 9.152 2.816 0.1557 -0.5180 0.4940 8678TIP3 H182608 1.425 9.081 2.861 1.0866 0.8971 1.8509 8678TIP3 H282609 1.287 9.138 2.839 0.4857 -0.5207 1.8680 8679TIP3 OH282610 1.973 0.507 10.294 -0.8960 0.5359 -0.5365 8679TIP3 H182611 2.062 0.533 10.270 0.3892 -2.0361 0.9654 8679TIP3 H282612 1.927 0.589 10.308 1.5025 1.9637 -0.4553 8680TIP3 OH282613 11.324 11.462 3.304 0.2067 0.2607 -0.3575 8680TIP3 H182614 11.349 11.470 3.212 1.9056 0.3212 0.0784 8680TIP3 H282615 11.282 11.545 3.325 0.9178 0.7317 -0.7613 8681TIP3 OH282616 8.506 0.486 4.351 -0.1426 -0.1251 -1.1562 8681TIP3 H182617 8.546 0.545 4.415 -1.2657 0.1053 -0.6508 8681TIP3 H282618 8.545 0.401 4.368 -0.1552 0.0138 -0.4182 8682TIP3 OH282619 6.256 4.335 2.264 0.6833 0.1139 0.3685 8682TIP3 H182620 6.282 4.426 2.277 1.5875 -0.0977 0.1066 8682TIP3 H282621 6.339 4.287 2.257 0.2231 -0.6001 -0.3665 8683TIP3 OH282622 0.460 9.366 11.599 -0.4387 0.4424 0.2263 8683TIP3 H182623 0.501 9.298 11.545 -0.6231 0.2877 0.2797 8683TIP3 H282624 0.368 9.363 11.576 -0.5074 0.4254 0.4964 8684TIP3 OH282625 10.891 3.420 10.017 -0.2278 0.3847 -0.6210 8684TIP3 H182626 10.948 3.363 10.069 -0.8704 -0.6375 -1.0107 8684TIP3 H282627 10.926 3.414 9.928 0.5333 1.6957 -0.4332 8685TIP3 OH282628 5.537 7.468 12.208 -0.4022 -0.0412 0.1691 8685TIP3 H182629 5.489 7.514 12.140 -0.3573 -1.7913 -1.1231 8685TIP3 H282630 5.629 7.492 12.194 -0.2996 -0.9458 -0.9194 8686TIP3 OH282631 1.326 11.075 8.340 -0.0103 -0.4305 0.0892 8686TIP3 H182632 1.233 11.060 8.355 0.3077 -3.0967 -0.1934 8686TIP3 H282633 1.364 11.082 8.427 -0.2674 -0.7646 0.2293 8687TIP3 OH282634 10.058 7.164 1.648 -0.3188 -0.1635 0.3967 8687TIP3 H182635 10.040 7.258 1.651 -1.7158 -0.3498 -0.7399 8687TIP3 H282636 10.152 7.156 1.662 -0.4872 1.2295 2.7280 8688TIP3 OH282637 9.169 5.937 12.416 -0.5790 -0.1043 -0.6654 8688TIP3 H182638 9.253 5.962 12.455 -0.7627 -0.6280 0.1040 8688TIP3 H282639 9.112 5.921 12.492 -1.0538 -0.8103 -1.1654 8689TIP3 OH282640 4.507 10.502 12.832 -0.4260 -0.2373 0.3949 8689TIP3 H182641 4.476 10.586 12.865 -0.0768 -0.0710 0.2932 8689TIP3 H282642 4.591 10.521 12.791 -0.9116 -0.4167 -0.7224 8690TIP3 OH282643 0.612 0.227 2.352 -0.9825 0.9840 0.2631 8690TIP3 H182644 0.612 0.259 2.442 1.1253 0.0694 0.6704 8690TIP3 H282645 0.638 0.135 2.360 2.1062 1.5786 -1.3889 8691TIP3 OH282646 10.442 6.953 8.153 0.0459 0.2608 -0.4432 8691TIP3 H182647 10.384 6.902 8.097 -1.8363 1.4955 0.2792 8691TIP3 H282648 10.509 6.988 8.093 0.0237 -1.0951 -1.3141 8692TIP3 OH282649 4.410 10.782 10.939 0.5623 0.4208 0.3028 8692TIP3 H182650 4.322 10.798 10.973 0.4011 -0.5630 0.3697 8692TIP3 H282651 4.400 10.706 10.880 1.1121 1.1469 -0.7680 8693TIP3 OH282652 8.279 4.168 3.704 0.2035 0.5196 0.1595 8693TIP3 H182653 8.253 4.260 3.706 0.0313 0.5151 -1.1677 8693TIP3 H282654 8.202 4.121 3.672 -0.1689 -0.2933 2.0429 8694TIP3 OH282655 4.595 3.699 1.107 -0.1132 -0.1091 0.2256 8694TIP3 H182656 4.581 3.787 1.073 -0.0970 0.0081 0.5200 8694TIP3 H282657 4.508 3.662 1.116 -0.0556 -0.9046 -1.9176 8695TIP3 OH282658 11.152 1.563 11.321 -0.1094 -0.0959 -0.1310 8695TIP3 H182659 11.157 1.477 11.280 1.5012 0.2762 -0.7973 8695TIP3 H282660 11.242 1.595 11.320 -0.4622 1.0302 1.3544 8696TIP3 OH282661 5.699 2.075 0.183 -0.2415 -0.5618 0.6303 8696TIP3 H182662 5.743 2.149 0.226 -0.8968 -0.3057 0.8664 8696TIP3 H282663 5.671 2.109 0.099 -0.9068 -0.4195 0.9076 8697TIP3 OH282664 4.781 6.755 3.014 0.1971 -0.4834 -0.0212 8697TIP3 H182665 4.801 6.698 3.089 0.4209 -2.3978 -1.4729 8697TIP3 H282666 4.691 6.785 3.030 0.3909 -0.4997 1.2108 8698TIP3 OH282667 3.499 11.302 9.950 -0.3455 0.2236 0.0196 8698TIP3 H182668 3.436 11.360 9.994 0.9032 1.8138 -0.2041 8698TIP3 H282669 3.529 11.242 10.019 -0.8224 0.5732 0.5348 8699TIP3 OH282670 9.383 2.785 10.896 -0.4779 0.3785 -0.8970 8699TIP3 H182671 9.474 2.770 10.920 -0.6105 -0.4161 -0.8542 8699TIP3 H282672 9.333 2.738 10.963 -0.8788 -0.6169 -1.8734 8700TIP3 OH282673 11.165 7.256 8.449 -0.0093 -0.4410 -0.0346 8700TIP3 H182674 11.169 7.310 8.369 -0.3012 -0.3168 0.0374 8700TIP3 H282675 11.183 7.167 8.418 0.4263 -0.3142 -0.1604 8701TIP3 OH282676 5.709 11.115 9.546 0.2278 0.0620 0.5909 8701TIP3 H182677 5.740 11.197 9.584 2.2157 0.8915 -2.4383 8701TIP3 H282678 5.686 11.137 9.456 0.3007 -2.6014 -0.1789 8702TIP3 OH282679 9.014 3.247 1.117 0.3213 0.1924 0.3924 8702TIP3 H182680 9.074 3.320 1.102 0.2327 0.1321 -0.3149 8702TIP3 H282681 9.055 3.196 1.187 0.2096 1.1017 1.1328 8703TIP3 OH282682 6.222 10.599 12.872 -0.3685 -0.4902 0.2469 8703TIP3 H182683 6.236 10.506 12.892 -0.6878 -1.0756 -1.9772 8703TIP3 H282684 6.238 10.605 12.778 0.2283 1.8518 0.4524 8704TIP3 OH282685 4.008 2.875 9.324 0.2854 0.1227 -0.1845 8704TIP3 H182686 4.038 2.936 9.257 2.6169 -1.9460 -1.1721 8704TIP3 H282687 4.078 2.873 9.389 0.8712 -2.2838 -0.7850 8705TIP3 OH282688 0.261 4.496 9.746 -0.1080 0.1795 0.1140 8705TIP3 H182689 0.344 4.523 9.707 -0.4235 -0.6250 -1.1830 8705TIP3 H282690 0.222 4.438 9.680 -1.1960 -0.3150 1.1710 8706TIP3 OH282691 3.820 9.956 10.575 -0.1124 -0.5043 0.1575 8706TIP3 H182692 3.824 9.862 10.555 -1.9400 -0.7461 0.7054 8706TIP3 H282693 3.792 9.960 10.667 0.4064 0.5768 0.2839 8707TIP3 OH282694 10.410 6.249 8.258 0.0345 -0.3496 0.3070 8707TIP3 H182695 10.340 6.226 8.197 0.5320 -1.2406 0.0477 8707TIP3 H282696 10.375 6.321 8.309 -1.0111 -0.6818 0.0745 8708TIP3 OH282697 7.318 11.095 2.477 -0.2252 0.0142 -0.2387 8708TIP3 H182698 7.344 11.059 2.562 0.2044 0.0927 -0.3352 8708TIP3 H282699 7.311 11.019 2.419 -2.8268 -0.3453 0.4178 8709TIP3 OH282700 1.256 7.291 2.651 0.1258 0.1969 -0.0619 8709TIP3 H182701 1.226 7.381 2.639 -0.6216 -0.0118 0.2247 8709TIP3 H282702 1.189 7.237 2.609 -0.0945 -0.2867 0.8778 8710TIP3 OH282703 0.652 8.748 12.677 -0.3272 -0.0576 -0.0459 8710TIP3 H182704 0.560 8.732 12.700 -0.1152 -1.7679 -0.2636 8710TIP3 H282705 0.649 8.787 12.590 -0.8659 0.8191 0.3440 8711TIP3 OH282706 11.160 8.600 12.551 -0.1153 -0.0996 -0.2624 8711TIP3 H182707 11.253 8.615 12.533 0.3474 -0.0819 1.9227 8711TIP3 H282708 11.143 8.514 12.514 1.0835 -0.5931 0.2531 8712TIP3 OH282709 11.680 9.172 11.644 -0.2963 -0.0026 0.9225 8712TIP3 H182710 11.637 9.100 11.690 -0.4976 -1.8135 -1.8209 8712TIP3 H282711 11.711 9.132 11.562 2.2088 2.3973 0.5614 8713TIP3 OH282712 5.726 4.693 1.769 -0.1518 0.8076 -0.3238 8713TIP3 H182713 5.773 4.747 1.833 -1.9113 0.9231 0.9525 8713TIP3 H282714 5.695 4.756 1.704 0.5105 0.8772 -0.5795 8714TIP3 OH282715 11.080 3.260 11.665 0.0938 -0.3018 -0.6696 8714TIP3 H182716 11.058 3.168 11.652 0.6284 -0.4804 -0.3608 8714TIP3 H282717 10.997 3.307 11.653 -0.1172 -0.7878 -1.1425 8715TIP3 OH282718 9.289 1.051 10.411 0.1981 -0.2627 -0.1705 8715TIP3 H182719 9.241 1.087 10.336 -0.9492 -1.6353 -0.1303 8715TIP3 H282720 9.230 1.064 10.486 0.7650 -0.1360 0.2668 8716TIP3 OH282721 9.189 2.566 9.922 -0.6497 0.0663 -0.1951 8716TIP3 H182722 9.155 2.615 9.997 2.9879 -1.0177 2.4376 8716TIP3 H282723 9.121 2.503 9.901 -2.2012 1.0828 1.4942 8717TIP3 OH282724 5.145 9.894 2.583 0.3643 0.1225 -0.2476 8717TIP3 H182725 5.076 9.865 2.644 1.3299 -2.4588 -0.2784 8717TIP3 H282726 5.100 9.905 2.500 -0.4544 1.0324 0.2857 8718TIP3 OH282727 5.120 5.365 1.009 0.1763 0.5196 0.5774 8718TIP3 H182728 5.119 5.308 0.932 -1.0741 0.8986 0.2943 8718TIP3 H282729 5.057 5.325 1.070 -0.1896 1.2055 0.6590 8719TIP3 OH282730 11.734 11.175 8.400 0.3869 -0.3184 -0.3678 8719TIP3 H182731 11.652 11.137 8.431 1.2204 -0.6707 1.5097 8719TIP3 H282732 11.788 11.100 8.376 1.1800 -0.2718 1.1413 8720TIP3 OH282733 0.847 0.495 0.145 0.3276 -0.0497 0.3569 8720TIP3 H182734 0.849 0.565 0.078 0.2506 0.3220 0.7388 8720TIP3 H282735 0.773 0.440 0.118 -0.4197 0.7294 0.7472 8721TIP3 OH282736 11.191 4.658 1.052 -0.4144 0.4981 0.3567 8721TIP3 H182737 11.165 4.599 1.123 0.6694 1.6370 1.7646 8721TIP3 H282738 11.111 4.670 1.001 -0.9648 -1.1898 0.7486 8722TIP3 OH282739 10.681 3.335 1.750 -0.4853 1.1324 -0.0309 8722TIP3 H182740 10.637 3.420 1.755 -1.7603 0.5003 -0.0413 8722TIP3 H282741 10.688 3.316 1.657 -0.5523 1.0425 -0.0173 8723TIP3 OH282742 3.531 8.802 11.411 -0.3297 0.8456 0.0897 8723TIP3 H182743 3.450 8.759 11.441 1.0477 -2.1519 -0.0644 8723TIP3 H282744 3.558 8.857 11.484 -3.2930 3.3419 -0.4679 8724TIP3 OH282745 4.137 5.475 3.406 0.2563 0.3828 -0.8712 8724TIP3 H182746 4.182 5.458 3.489 -4.0450 0.5885 1.8480 8724TIP3 H282747 4.100 5.390 3.381 -0.6081 0.8002 -1.0692 8725TIP3 OH282748 8.016 8.802 12.367 0.3138 -0.5184 -0.7176 8725TIP3 H182749 7.968 8.805 12.450 -0.8382 -0.4459 -1.3763 8725TIP3 H282750 7.962 8.748 12.310 1.0447 -0.4720 -1.4629 8726TIP3 OH282751 7.263 6.964 0.550 0.5576 0.1695 -0.1821 8726TIP3 H182752 7.232 7.048 0.518 -0.5768 0.0606 0.5646 8726TIP3 H282753 7.333 6.986 0.612 0.7020 0.5150 -0.4607 8727TIP3 OH282754 11.543 5.804 3.361 -0.0369 0.5448 -0.0823 8727TIP3 H182755 11.548 5.877 3.423 1.2185 -0.1206 0.6635 8727TIP3 H282756 11.488 5.836 3.290 -1.1016 1.5207 1.1291 8728TIP3 OH282757 5.695 9.321 1.371 0.0882 -0.5847 0.1576 8728TIP3 H182758 5.725 9.310 1.281 0.3618 0.8881 0.0417 8728TIP3 H282759 5.773 9.303 1.425 -0.6989 -4.2349 0.3480 8729TIP3 OH282760 2.679 10.097 1.459 0.3938 -0.4319 0.8760 8729TIP3 H182761 2.650 10.098 1.367 1.8003 -0.5855 0.3976 8729TIP3 H282762 2.766 10.137 1.457 0.4771 -0.5079 2.1351 8730TIP3 OH282763 7.312 1.428 1.601 0.2441 0.2290 -0.5523 8730TIP3 H182764 7.248 1.499 1.603 0.7068 0.6445 -0.0825 8730TIP3 H282765 7.396 1.472 1.598 0.5653 -0.2823 0.4985 8731TIP3 OH282766 5.201 5.614 0.461 0.1407 0.1142 -0.2943 8731TIP3 H182767 5.209 5.616 0.366 -1.0741 -0.8293 -0.4425 8731TIP3 H282768 5.265 5.549 0.489 -0.3164 -0.4671 -0.5808 8732TIP3 OH282769 8.143 3.158 4.223 -0.5195 -0.3664 0.1631 8732TIP3 H182770 8.058 3.161 4.267 -0.5605 0.0553 0.0529 8732TIP3 H282771 8.196 3.099 4.278 -0.8175 -0.4668 0.3434 8733TIP3 OH282772 9.838 9.181 0.280 -0.1338 0.0072 -0.0750 8733TIP3 H182773 9.902 9.168 0.350 -0.5569 -0.3307 0.2545 8733TIP3 H282774 9.781 9.104 0.286 1.8748 -1.9364 -3.0287 8734TIP3 OH282775 1.610 3.039 9.314 0.0725 0.4565 -0.1455 8734TIP3 H182776 1.538 3.100 9.310 0.2930 0.6867 -0.6959 8734TIP3 H282777 1.622 3.021 9.407 -0.0610 1.1663 0.0124 8735TIP3 OH282778 2.243 9.926 0.793 0.3367 0.5680 0.2352 8735TIP3 H182779 2.315 9.866 0.771 0.8573 0.5339 1.8587 8735TIP3 H282780 2.185 9.923 0.717 0.6344 -1.5686 0.0317 8736TIP3 OH282781 5.754 11.642 9.996 -0.7702 -0.1066 0.8113 8736TIP3 H182782 5.832 11.694 10.015 -1.1953 1.4509 -1.3371 8736TIP3 H282783 5.685 11.681 10.050 -0.8221 0.8224 0.0906 8737TIP3 OH282784 9.157 1.170 9.038 -0.2617 0.0792 0.2123 8737TIP3 H182785 9.170 1.076 9.026 -0.9681 0.0755 -0.5523 8737TIP3 H282786 9.102 1.197 8.965 0.9674 1.3283 -0.3023 8738TIP3 OH282787 3.162 9.089 1.016 0.8658 -0.1854 0.0908 8738TIP3 H182788 3.252 9.092 1.050 1.1957 2.3159 -0.7669 8738TIP3 H282789 3.157 9.005 0.970 4.5373 1.4215 -4.0406 8739TIP3 OH282790 6.613 8.659 10.772 -0.0747 0.4914 0.3500 8739TIP3 H182791 6.661 8.684 10.851 -0.3154 0.9499 0.3539 8739TIP3 H282792 6.521 8.658 10.799 -0.0272 -1.0969 0.5258 8740TIP3 OH282793 11.217 3.771 12.000 -0.4444 -0.1662 -0.1826 8740TIP3 H182794 11.249 3.795 12.087 0.2996 -2.2652 0.1915 8740TIP3 H282795 11.188 3.854 11.961 -0.5348 0.8609 1.9354 8741TIP3 OH282796 7.707 2.686 1.510 0.3320 -0.1216 -0.4623 8741TIP3 H182797 7.683 2.777 1.494 2.1952 0.4088 -0.4620 8741TIP3 H282798 7.657 2.636 1.445 0.3538 1.0415 -1.4072 8742TIP3 OH282799 4.313 1.990 3.307 -0.1423 0.3701 0.0258 8742TIP3 H182800 4.238 1.961 3.254 -0.7807 -1.0740 1.6020 8742TIP3 H282801 4.282 1.982 3.398 1.6470 0.5724 0.6922 8743TIP3 OH282802 8.289 5.456 3.137 0.2823 -0.5532 -0.0313 8743TIP3 H182803 8.233 5.514 3.087 -1.3851 -2.1116 -0.0668 8743TIP3 H282804 8.289 5.374 3.089 0.6279 -1.3341 1.2385 8744TIP3 OH282805 11.153 9.604 12.873 -0.7167 -0.1394 0.0940 8744TIP3 H182806 11.241 9.573 12.892 -0.5071 0.0438 -0.5330 8744TIP3 H282807 11.159 9.699 12.881 -1.1665 -0.1921 1.2533 8745TIP3 OH282808 11.571 6.367 9.147 0.1093 0.3297 -0.5042 8745TIP3 H182809 11.601 6.279 9.169 -0.1165 0.7342 1.5739 8745TIP3 H282810 11.482 6.372 9.181 0.5270 1.7213 0.5167 8746TIP3 OH282811 7.185 1.755 3.229 -0.1818 0.1168 0.6490 8746TIP3 H182812 7.137 1.818 3.175 -0.6726 -0.9818 -0.2556 8746TIP3 H282813 7.224 1.694 3.167 -1.3670 -1.6258 1.4955 8747TIP3 OH282814 7.640 4.547 0.007 0.2439 0.1627 -0.0815 8747TIP3 H182815 7.686 4.574 0.086 -1.4925 -0.0582 1.0676 8747TIP3 H282816 7.597 4.627 -0.024 1.9273 0.5427 -1.5792 8748TIP3 OH282817 4.925 6.048 1.795 0.6167 0.3464 0.2531 8748TIP3 H182818 5.020 6.065 1.790 0.7950 -0.3042 1.3513 8748TIP3 H282819 4.906 6.045 1.888 -0.3653 -0.2569 0.0402 8749TIP3 OH282820 6.781 6.388 12.049 -0.1957 -0.2879 0.2188 8749TIP3 H182821 6.708 6.448 12.062 0.5762 0.2291 3.0005 8749TIP3 H282822 6.859 6.444 12.058 0.5400 -1.2916 0.2601 8750TIP3 OH282823 5.787 3.996 0.398 -0.8022 -0.3669 -0.3830 8750TIP3 H182824 5.817 3.948 0.321 1.2591 0.9423 -0.4744 8750TIP3 H282825 5.847 4.070 0.406 -0.0267 -1.1598 3.2318 8751TIP3 OH282826 5.928 2.201 1.519 -0.3602 0.5143 -0.7461 8751TIP3 H182827 5.972 2.271 1.568 0.0793 0.3942 -0.9652 8751TIP3 H282828 5.874 2.247 1.455 -1.0962 0.6784 -0.0268 8752TIP3 OH282829 0.922 0.944 11.441 0.2526 -0.9964 -0.0940 8752TIP3 H182830 0.968 0.894 11.374 -0.0558 -1.3021 -0.0772 8752TIP3 H282831 0.860 0.882 11.479 -3.0487 0.3202 -2.7946 8753TIP3 OH282832 6.879 4.478 4.801 0.2760 0.2008 -0.5475 8753TIP3 H182833 6.801 4.533 4.808 1.2090 1.4872 0.2537 8753TIP3 H282834 6.923 4.489 4.885 0.9224 -1.1379 -0.6978 8754TIP3 OH282835 10.451 4.293 1.969 -0.0916 0.2663 -0.4811 8754TIP3 H182836 10.373 4.335 1.934 1.0438 2.2914 -0.7095 8754TIP3 H282837 10.522 4.318 1.909 1.5953 2.4543 2.1727 8755TIP3 OH282838 5.378 10.016 2.574 0.1929 -0.6336 0.2527 8755TIP3 H182839 5.436 9.983 2.505 1.3871 0.6292 0.6141 8755TIP3 H282840 5.294 9.973 2.556 0.1867 0.3133 -2.5312 8756TIP3 OH282841 3.604 6.930 12.094 0.0528 -0.2766 0.1938 8756TIP3 H182842 3.619 6.982 12.014 0.3135 0.6260 0.8078 8756TIP3 H282843 3.566 6.848 12.063 0.8808 -0.2551 -0.9222 8757TIP3 OH282844 6.108 3.111 0.288 0.1733 -0.1353 0.3015 8757TIP3 H182845 6.062 3.046 0.235 2.0813 -1.2876 -0.0562 8757TIP3 H282846 6.053 3.122 0.365 -0.9042 -1.1310 -0.2923 8758TIP3 OH282847 10.388 2.031 1.329 0.1345 -0.4705 -0.0350 8758TIP3 H182848 10.329 2.059 1.258 -0.0766 -1.9730 -0.4719 8758TIP3 H282849 10.465 2.086 1.318 -0.6201 0.5891 -0.2917 8759TIP3 OH282850 2.404 0.071 12.238 0.2826 -0.2385 -0.2908 8759TIP3 H182851 2.407 0.155 12.192 0.7386 -0.1168 -0.0432 8759TIP3 H282852 2.336 0.083 12.305 -0.6476 -0.5430 -1.1620 8760TIP3 OH282853 8.496 4.668 9.441 -0.3718 -0.1240 0.7364 8760TIP3 H182854 8.431 4.726 9.402 -0.6457 -0.6028 0.4740 8760TIP3 H282855 8.580 4.708 9.418 -0.5233 -0.4070 -0.3931 8761TIP3 OH282856 6.911 2.187 10.095 -0.3149 0.8533 -0.3844 8761TIP3 H182857 6.986 2.192 10.155 0.3184 0.0438 -1.0732 8761TIP3 H282858 6.912 2.270 10.049 1.4949 0.0778 -1.8835 8762TIP3 OH282859 1.801 6.668 12.099 0.1755 0.1791 -0.3019 8762TIP3 H182860 1.775 6.732 12.166 1.0789 1.4177 -1.0805 8762TIP3 H282861 1.885 6.635 12.130 1.2593 1.7384 -1.4015 8763TIP3 OH282862 7.013 1.271 9.791 -0.3012 -0.1354 -0.3830 8763TIP3 H182863 6.936 1.216 9.809 1.2770 -1.9095 1.5874 8763TIP3 H282864 7.013 1.281 9.696 -1.7467 -1.9859 -0.6585 8764TIP3 OH282865 9.031 1.506 10.838 -0.1849 0.3044 -0.6432 8764TIP3 H182866 9.052 1.566 10.767 1.4072 0.2840 -0.2119 8764TIP3 H282867 9.007 1.424 10.795 1.1123 0.1812 -1.1487 8765TIP3 OH282868 11.368 9.047 9.748 0.1443 -0.3990 -0.0595 8765TIP3 H182869 11.399 9.135 9.768 0.1223 0.1260 -2.1273 8765TIP3 H282870 11.303 9.028 9.816 1.4252 0.4352 1.4543 8766TIP3 OH282871 11.003 11.488 3.420 -0.2551 0.4126 -0.2366 8766TIP3 H182872 11.032 11.397 3.415 0.6737 0.7625 -2.2539 8766TIP3 H282873 10.953 11.502 3.340 -1.5054 1.3459 0.6661 8767TIP3 OH282874 8.240 3.903 3.228 0.2068 0.8891 -0.1849 8767TIP3 H182875 8.327 3.862 3.222 0.4646 1.2058 1.1865 8767TIP3 H282876 8.257 3.990 3.263 -0.8273 0.1925 2.2820 8768TIP3 OH282877 1.037 1.918 1.018 -0.1150 0.3708 0.0560 8768TIP3 H182878 0.946 1.902 1.041 -0.6291 2.9404 0.0701 8768TIP3 H282879 1.033 1.986 0.950 1.7413 -0.7177 -1.2305 8769TIP3 OH282880 5.326 6.479 11.538 0.0191 0.5206 0.0088 8769TIP3 H182881 5.281 6.458 11.620 0.3694 -0.3758 -0.0157 8769TIP3 H282882 5.378 6.401 11.519 0.8673 1.1858 -0.4491 8770TIP3 OH282883 7.239 5.332 0.664 0.3863 0.0674 -0.3868 8770TIP3 H182884 7.166 5.379 0.705 0.7953 0.7194 -0.3919 8770TIP3 H282885 7.317 5.381 0.691 0.6740 0.4756 -1.8823 8771TIP3 OH282886 5.258 3.602 2.638 -0.3883 0.0638 0.1151 8771TIP3 H182887 5.338 3.550 2.646 0.0997 0.7826 -0.0013 8771TIP3 H282888 5.289 3.693 2.640 -1.1917 0.3419 -0.0626 8772TIP3 OH282889 6.983 2.770 2.322 0.1396 -0.1562 0.1595 8772TIP3 H182890 6.982 2.686 2.368 1.4721 -0.1780 0.1876 8772TIP3 H282891 6.996 2.747 2.230 1.3765 0.0285 0.2697 8773TIP3 OH282892 2.387 1.245 1.084 -0.2632 0.5815 -0.3564 8773TIP3 H182893 2.431 1.249 0.999 1.4210 0.0061 0.4545 8773TIP3 H282894 2.331 1.323 1.086 -0.4247 0.5395 -2.0249 8774TIP3 OH282895 8.520 0.949 12.314 -0.0131 0.1517 0.6230 8774TIP3 H182896 8.592 0.897 12.276 -0.4322 1.7383 -2.7273 8774TIP3 H282897 8.564 1.022 12.358 0.5077 0.5753 -0.5521 8775TIP3 OH282898 0.103 3.705 1.928 0.0574 0.2201 0.9675 8775TIP3 H182899 0.135 3.782 1.881 -1.4439 0.4586 0.2767 8775TIP3 H282900 0.152 3.705 2.010 1.6489 0.6616 0.0611 8776TIP3 OH282901 3.199 6.772 1.898 0.0759 0.2704 -0.3148 8776TIP3 H182902 3.289 6.800 1.876 -0.4965 1.8362 -0.8451 8776TIP3 H282903 3.146 6.851 1.885 -1.3408 -0.5415 0.3090 8777TIP3 OH282904 8.736 8.256 13.073 0.0338 -0.5585 0.2475 8777TIP3 H182905 8.821 8.245 13.031 -0.2640 -0.0990 -0.5060 8777TIP3 H282906 8.731 8.186 13.138 0.1096 -1.9089 -1.1540 8778TIP3 OH282907 10.694 7.233 3.148 -0.4169 -0.3391 0.4248 8778TIP3 H182908 10.602 7.238 3.124 0.0935 -1.1385 -1.9834 8778TIP3 H282909 10.723 7.324 3.151 -0.8606 -0.1285 -0.8321 8779TIP3 OH282910 5.371 1.157 8.497 0.7141 0.1061 0.2891 8779TIP3 H182911 5.359 1.063 8.514 -0.8054 0.5913 2.0942 8779TIP3 H282912 5.398 1.160 8.405 2.8295 -2.2140 0.7075 8780TIP3 OH282913 6.523 4.092 0.195 -0.0010 -0.2332 0.2268 8780TIP3 H182914 6.488 4.038 0.125 -2.7331 1.5706 0.0477 8780TIP3 H282915 6.448 4.109 0.253 1.2057 1.6181 1.3818 8781TIP3 OH282916 4.804 11.234 0.932 0.0805 0.6885 -0.0864 8781TIP3 H182917 4.786 11.250 1.025 -0.2683 0.2396 -0.0731 8781TIP3 H282918 4.897 11.252 0.922 0.2383 0.2157 0.4698 8782TIP3 OH282919 0.456 6.807 10.236 0.1453 0.2295 0.2661 8782TIP3 H182920 0.521 6.791 10.304 0.7235 0.1776 -0.2922 8782TIP3 H282921 0.414 6.722 10.222 0.9619 -0.0781 -0.3920 8783TIP3 OH282922 0.769 4.895 1.745 -0.6136 -0.4513 0.0237 8783TIP3 H182923 0.787 4.808 1.709 1.5991 0.4157 -1.1965 8783TIP3 H282924 0.695 4.927 1.695 -0.5370 -1.0860 -0.5123 8784TIP3 OH282925 4.505 2.014 8.984 -0.0736 0.2319 0.5971 8784TIP3 H182926 4.474 1.996 9.072 -1.2152 0.8480 0.3341 8784TIP3 H282927 4.597 1.988 8.985 -0.0230 0.4215 2.0218 8785TIP3 OH282928 9.310 10.528 1.147 -0.2792 0.0020 0.0978 8785TIP3 H182929 9.391 10.548 1.101 -0.7019 -0.8980 -1.1031 8785TIP3 H282930 9.325 10.557 1.237 1.0748 0.5612 -0.2862 8786TIP3 OH282931 1.463 6.582 9.352 -0.1246 0.1283 0.1300 8786TIP3 H182932 1.445 6.596 9.445 0.0658 0.1983 0.1564 8786TIP3 H282933 1.534 6.643 9.332 1.7002 -1.7542 0.5773 8787TIP3 OH282934 10.616 7.986 11.338 0.4641 0.1169 -0.2472 8787TIP3 H182935 10.649 7.916 11.395 -1.0218 0.3682 0.9871 8787TIP3 H282936 10.658 8.065 11.371 0.8503 0.0417 -0.5558 8788TIP3 OH282937 2.061 2.747 12.943 0.0590 -0.0700 0.5634 8788TIP3 H182938 2.152 2.745 12.913 1.4113 1.4818 4.0231 8788TIP3 H282939 2.028 2.833 12.915 0.2664 0.0898 0.8029 8789TIP3 OH282940 2.752 3.833 10.562 -0.3852 0.2614 -0.9510 8789TIP3 H182941 2.752 3.742 10.533 -0.1618 0.1034 -0.4668 8789TIP3 H282942 2.767 3.828 10.656 1.3056 0.8618 -1.1527 8790TIP3 OH282943 3.142 9.326 9.074 -0.2551 -0.5463 -0.4918 8790TIP3 H182944 3.171 9.417 9.065 -1.7093 -0.1801 -1.8686 8790TIP3 H282945 3.190 9.279 9.007 -0.6503 -0.4851 -0.8235 8791TIP3 OH282946 6.990 5.469 3.141 0.5517 0.1494 -0.3965 8791TIP3 H182947 6.989 5.453 3.235 2.2333 -0.1148 -0.3927 8791TIP3 H282948 7.013 5.384 3.103 2.0371 0.7326 -0.8758 8792TIP3 OH282949 7.012 6.902 10.558 0.2316 -0.3559 0.4463 8792TIP3 H182950 6.972 6.827 10.514 -0.7364 0.1676 0.4160 8792TIP3 H282951 6.942 6.938 10.612 -0.8280 3.2086 -2.8283 8793TIP3 OH282952 2.494 2.038 0.601 0.1964 0.1071 0.2264 8793TIP3 H182953 2.492 1.985 0.681 1.0875 -0.6654 -0.2422 8793TIP3 H282954 2.492 2.128 0.633 0.9259 -0.1850 1.1516 8794TIP3 OH282955 5.442 7.750 12.447 0.0964 -0.0356 0.2351 8794TIP3 H182956 5.367 7.809 12.453 -0.0758 -0.1109 -0.9070 8794TIP3 H282957 5.511 7.794 12.497 0.0671 1.3087 -0.8438 8795TIP3 OH282958 6.517 6.065 12.890 0.2020 -0.1176 -0.2094 8795TIP3 H182959 6.481 5.992 12.941 -0.8822 -0.2841 -1.1765 8795TIP3 H282960 6.559 6.120 12.955 1.3315 -1.7468 0.5144 8796TIP3 OH282961 9.873 6.920 10.157 0.2468 -0.2557 -0.1401 8796TIP3 H182962 9.778 6.923 10.155 0.2139 0.9555 1.2315 8796TIP3 H282963 9.896 6.839 10.113 -1.4203 -0.6241 -0.3903 8797TIP3 OH282964 11.409 3.678 11.121 0.2166 -0.5192 0.6218 8797TIP3 H182965 11.504 3.671 11.115 0.7367 4.2810 -2.4109 8797TIP3 H282966 11.377 3.646 11.036 0.0586 3.5471 -1.1103 8798TIP3 OH282967 8.698 8.800 9.242 -0.7054 0.1580 -0.2009 8798TIP3 H182968 8.724 8.740 9.171 -0.3855 1.8981 -1.6300 8798TIP3 H282969 8.611 8.831 9.216 -0.5776 0.8280 0.1599 8799TIP3 OH282970 5.708 11.061 3.624 0.6679 0.3360 0.2883 8799TIP3 H182971 5.774 11.026 3.684 3.1034 0.0452 -2.3330 8799TIP3 H282972 5.753 11.134 3.580 -1.4096 1.2815 -0.3821 8800TIP3 OH282973 0.079 4.479 0.884 -0.5247 -0.0742 -0.1801 8800TIP3 H182974 0.090 4.384 0.879 0.0594 -0.0974 1.1734 8800TIP3 H282975 0.050 4.496 0.974 -1.2320 0.9877 -0.5762 8801TIP3 OH282976 0.391 6.551 10.179 0.7593 0.1218 -0.5736 8801TIP3 H182977 0.449 6.531 10.105 0.5532 -1.2092 -0.3903 8801TIP3 H282978 0.429 6.504 10.253 0.0659 0.1516 -0.1931 8802TIP3 OH282979 6.193 3.890 11.369 0.0506 0.3149 -0.1554 8802TIP3 H182980 6.178 3.804 11.407 3.8987 0.2746 1.7681 8802TIP3 H282981 6.133 3.948 11.416 -0.6694 -0.9128 0.4825 8803TIP3 OH282982 9.882 7.309 12.599 -0.3900 -0.1788 -0.2875 8803TIP3 H182983 9.939 7.377 12.635 -1.1697 0.8555 -0.9446 8803TIP3 H282984 9.841 7.268 12.676 -1.0962 1.1610 0.0779 8804TIP3 OH282985 6.030 5.551 10.352 -0.0632 0.3648 -0.5667 8804TIP3 H182986 5.946 5.595 10.365 0.9028 2.9874 -2.4399 8804TIP3 H282987 6.016 5.493 10.277 -0.7566 -1.0591 0.5956 8805TIP3 OH282988 3.003 2.908 9.124 -0.3189 0.0779 -0.0537 8805TIP3 H182989 3.088 2.863 9.130 -0.4681 -0.0283 1.9989 8805TIP3 H282990 3.021 2.995 9.159 -0.7949 0.4806 -0.8054 8806TIP3 OH282991 1.536 1.267 1.251 0.3908 0.1215 0.2923 8806TIP3 H182992 1.545 1.229 1.164 2.1647 0.0395 0.4838 8806TIP3 H282993 1.479 1.206 1.297 -1.0950 0.5009 -0.9697 8807TIP3 OH282994 0.763 10.314 0.609 0.2439 1.1469 0.5592 8807TIP3 H182995 0.740 10.334 0.518 0.7268 -0.5757 0.0095 8807TIP3 H282996 0.858 10.303 0.607 0.1940 0.5863 1.1586 8808TIP3 OH282997 6.449 2.556 10.462 0.5122 -0.5498 -0.0868 8808TIP3 H182998 6.507 2.522 10.530 0.0839 -1.6088 -0.2316 8808TIP3 H282999 6.441 2.484 10.399 1.0331 0.4532 -1.3595 8809TIP3 OH283000 1.746 7.316 11.797 -0.0330 0.0863 -0.2314 8809TIP3 H183001 1.713 7.370 11.869 0.6905 1.0955 -0.6321 8809TIP3 H283002 1.841 7.325 11.802 0.0468 -0.2980 -0.9587 8810TIP3 OH283003 8.112 3.980 0.968 0.1134 -0.8621 0.7285 8810TIP3 H183004 8.163 3.913 1.013 1.2692 0.4643 1.4877 8810TIP3 H283005 8.030 3.984 1.016 0.9158 -0.2104 2.1021 8811TIP3 OH283006 8.064 7.410 11.965 0.3258 -0.2239 -0.3373 8811TIP3 H183007 8.081 7.472 12.036 0.8117 1.3238 -1.7689 8811TIP3 H283008 8.150 7.392 11.928 0.1397 -1.4659 -0.2152 8812TIP3 OH283009 0.027 9.993 12.411 -0.4130 -0.3999 0.1946 8812TIP3 H183010 -0.017 9.924 12.362 0.9756 -0.5825 -0.8597 8812TIP3 H283011 0.081 10.038 12.346 1.2077 -0.3976 1.4748 8813TIP3 OH283012 3.705 11.096 4.126 -0.7158 -0.4732 -0.2546 8813TIP3 H183013 3.699 11.112 4.220 0.9049 -3.6047 0.5259 8813TIP3 H283014 3.793 11.126 4.102 -0.9917 -0.0181 -0.7286 8814TIP3 OH283015 9.578 6.975 2.282 -0.1175 -0.3926 0.3025 8814TIP3 H183016 9.494 6.935 2.261 -0.4866 0.5024 0.0425 8814TIP3 H283017 9.588 6.962 2.376 -0.2046 -1.1462 0.2084 8815TIP3 OH283018 1.443 6.629 9.635 -0.0300 0.2213 -0.5067 8815TIP3 H183019 1.438 6.652 9.727 1.4633 -0.2805 -0.2727 8815TIP3 H283020 1.530 6.590 9.624 -0.3086 -0.0540 -2.0491 8816TIP3 OH283021 0.156 8.922 0.124 0.1074 0.3309 0.2653 8816TIP3 H183022 0.208 8.945 0.201 1.4565 -1.0716 -0.1695 8816TIP3 H283023 0.209 8.952 0.050 -1.0751 1.4746 -0.1493 8817TIP3 OH283024 5.655 1.941 8.227 0.4401 0.4273 -0.2770 8817TIP3 H183025 5.718 1.890 8.279 -0.1276 -0.9848 -0.9068 8817TIP3 H283026 5.603 1.874 8.182 0.5929 1.5925 -2.2856 8818TIP3 OH283027 5.790 9.868 4.462 -0.0394 -0.2150 0.3171 8818TIP3 H183028 5.801 9.807 4.389 -2.2208 1.9917 -2.0519 8818TIP3 H283029 5.721 9.829 4.516 0.5240 -1.1407 0.3868 8819TIP3 OH283030 4.400 11.286 1.303 -0.0870 -0.0731 -0.1843 8819TIP3 H183031 4.337 11.235 1.252 1.1617 -1.7632 -0.1124 8819TIP3 H283032 4.371 11.377 1.293 -1.1686 -0.5729 -2.0330 8820TIP3 OH283033 0.518 5.536 8.822 -0.1718 0.5946 0.8201 8820TIP3 H183034 0.446 5.530 8.760 -1.0390 1.4083 1.7164 8820TIP3 H283035 0.560 5.450 8.820 -2.2289 -0.4882 1.5347 8821TIP3 OH283036 10.482 10.393 3.768 -0.1121 -0.2968 -0.0176 8821TIP3 H183037 10.560 10.349 3.735 0.8931 0.5008 1.2143 8821TIP3 H283038 10.413 10.369 3.706 1.2699 -0.3671 -1.5963 8822TIP3 OH283039 11.517 1.869 11.922 -0.5749 0.6278 0.2381 8822TIP3 H183040 11.488 1.803 11.984 1.1431 0.4485 0.9045 8822TIP3 H283041 11.451 1.868 11.853 -0.6476 -1.7123 0.2763 8823TIP3 OH283042 11.593 9.547 9.619 0.0910 -0.0081 -0.1462 8823TIP3 H183043 11.641 9.466 9.634 -1.3894 -0.9400 -0.2886 8823TIP3 H283044 11.508 9.534 9.663 -1.6038 -0.0015 -3.1616 8824TIP3 OH283045 1.360 6.286 2.246 -0.1663 -0.0678 0.6941 8824TIP3 H183046 1.341 6.197 2.216 -1.1163 0.9086 -1.8889 8824TIP3 H283047 1.279 6.335 2.232 0.7633 1.5362 0.5832 8825TIP3 OH283048 5.495 0.626 2.470 -0.6850 0.2311 0.9802 8825TIP3 H183049 5.467 0.666 2.389 -3.0153 0.9329 2.0533 8825TIP3 H283050 5.591 0.628 2.466 -0.7225 0.0435 -1.7868 8826TIP3 OH283051 6.467 2.102 12.519 -0.0294 0.5556 0.7192 8826TIP3 H183052 6.561 2.117 12.532 0.0382 0.5363 0.2632 8826TIP3 H283053 6.437 2.065 12.602 0.4050 0.3793 0.8013 8827TIP3 OH283054 8.150 9.294 11.355 0.4960 1.0333 0.6876 8827TIP3 H183055 8.124 9.305 11.263 0.6998 -0.4529 0.4325 8827TIP3 H283056 8.170 9.383 11.384 1.6937 1.4095 -1.0909 8828TIP3 OH283057 9.000 10.424 9.609 0.1710 0.3912 -0.1931 8828TIP3 H183058 8.981 10.428 9.703 1.7082 -0.2616 0.1708 8828TIP3 H283059 9.017 10.515 9.584 -0.2710 0.5713 0.1492 8829TIP3 OH283060 2.346 7.743 2.028 0.2979 0.4252 0.3650 8829TIP3 H183061 2.306 7.826 2.003 2.1034 0.6695 -2.1026 8829TIP3 H283062 2.273 7.681 2.032 -0.8028 1.6690 0.0466 8830TIP3 OH283063 11.119 9.335 1.090 -0.4187 0.1261 0.0618 8830TIP3 H183064 11.142 9.277 1.162 0.1669 0.5546 0.2295 8830TIP3 H283065 11.136 9.423 1.124 -1.9898 0.4590 0.0641 8831TIP3 OH283066 10.349 7.793 12.049 -0.5918 -0.4157 0.0119 8831TIP3 H183067 10.268 7.823 12.009 0.1720 0.3518 -1.0252 8831TIP3 H283068 10.363 7.706 12.012 -1.1582 -0.7288 0.5285 8832TIP3 OH283069 9.198 4.982 8.910 -0.6844 0.8414 -0.4110 8832TIP3 H183070 9.146 4.960 8.987 0.9684 0.3346 0.6243 8832TIP3 H283071 9.256 5.052 8.939 1.7264 -1.0438 -0.3285 8833TIP3 OH283072 2.092 8.920 12.160 0.9433 -0.1069 -0.4309 8833TIP3 H183073 2.024 8.910 12.226 0.5938 2.2164 -0.3257 8833TIP3 H283074 2.047 8.911 12.076 0.3199 1.9223 -0.3716 8834TIP3 OH283075 5.898 7.926 10.232 -0.3766 -0.0991 0.1231 8834TIP3 H183076 5.805 7.920 10.213 -0.6652 0.3839 1.2590 8834TIP3 H283077 5.931 7.993 10.171 -1.3698 1.8156 1.5659 8835TIP3 OH283078 1.618 0.039 12.876 0.1294 -0.2887 -0.5475 8835TIP3 H183079 1.599 0.004 12.789 -0.9252 -1.7955 0.2250 8835TIP3 H283080 1.627 -0.039 12.931 1.2475 0.6225 0.6105 8836TIP3 OH283081 8.593 0.588 12.624 -0.0364 0.4051 0.0837 8836TIP3 H183082 8.666 0.637 12.586 0.1235 -0.0865 -0.2566 8836TIP3 H283083 8.551 0.650 12.683 -0.3223 1.2096 -0.9355 8837TIP3 OH283084 1.474 5.818 9.276 0.8576 -1.2852 0.0060 8837TIP3 H183085 1.470 5.872 9.355 1.4103 -1.3710 0.0979 8837TIP3 H283086 1.537 5.749 9.298 -0.6316 -2.6156 0.2898 8838TIP3 OH283087 1.087 8.352 8.493 0.2141 0.4007 0.0080 8838TIP3 H183088 1.052 8.351 8.404 1.7411 -0.7688 -0.6285 8838TIP3 H283089 1.108 8.444 8.509 2.4723 0.3459 -1.9678 8839TIP3 OH283090 9.325 6.891 2.149 0.4664 0.3674 -0.5812 8839TIP3 H183091 9.377 6.921 2.075 -0.0893 -0.7521 -1.4577 8839TIP3 H283092 9.246 6.854 2.110 -0.6127 1.2287 0.6701 8840TIP3 OH283093 8.696 8.245 3.970 0.8645 -0.0270 0.0680 8840TIP3 H183094 8.743 8.298 4.035 0.9540 0.5303 -0.4455 8840TIP3 H283095 8.733 8.270 3.886 1.2406 -1.2647 -0.1581 8841TIP3 OH283096 1.334 2.182 13.010 -0.4647 -0.0177 -0.1151 8841TIP3 H183097 1.386 2.104 13.029 -0.5583 0.1400 0.8911 8841TIP3 H283098 1.398 2.253 13.006 -0.1877 -0.3278 -2.5769 8842TIP3 OH283099 4.084 3.214 10.627 0.0705 0.5788 -0.3709 8842TIP3 H183100 4.113 3.193 10.715 0.6288 -1.5878 -1.0045 8842TIP3 H283101 4.144 3.283 10.598 0.0284 1.1465 0.8307 8843TIP3 OH283102 5.573 7.605 12.826 -0.3465 0.5799 0.0057 8843TIP3 H183103 5.503 7.598 12.761 -1.6692 0.6386 1.3554 8843TIP3 H283104 5.613 7.518 12.828 0.3551 0.8242 -1.5079 8844TIP3 OH283105 -0.013 11.578 7.946 -0.4814 0.0439 -0.3732 8844TIP3 H183106 -0.032 11.671 7.951 -0.0551 0.0912 0.4791 8844TIP3 H283107 0.082 11.573 7.942 -0.3642 -0.4106 1.7457 8845TIP3 OH283108 10.863 0.844 11.646 -0.1861 0.1007 -0.3116 8845TIP3 H183109 10.880 0.929 11.686 0.7674 -0.2768 0.1307 8845TIP3 H283110 10.944 0.794 11.661 -1.0564 -1.2025 0.2762 8846TIP3 OH283111 3.722 7.600 12.700 0.4703 -0.2278 -0.2919 8846TIP3 H183112 3.758 7.687 12.715 -0.1973 -0.0648 0.4378 8846TIP3 H283113 3.762 7.545 12.768 0.0464 -0.2418 -0.0469 8847TIP3 OH283114 8.360 11.236 0.746 0.3070 -0.5071 -0.2881 8847TIP3 H183115 8.400 11.259 0.830 1.5452 -0.7394 -0.7945 8847TIP3 H283116 8.325 11.148 0.759 -2.5173 0.6990 0.9897 8848TIP3 OH283117 9.915 4.363 9.149 0.1945 -0.2203 -0.0825 8848TIP3 H183118 9.827 4.329 9.164 -0.1466 0.9852 0.7276 8848TIP3 H283119 9.921 4.373 9.054 -0.4823 -0.4515 -0.1518 8849TIP3 OH283120 7.761 9.747 9.362 -0.1791 0.3049 0.4613 8849TIP3 H183121 7.777 9.834 9.399 1.8672 -0.9760 2.8475 8849TIP3 H283122 7.673 9.753 9.326 -0.6061 2.9755 1.6796 8850TIP3 OH283123 6.417 5.207 1.508 0.5348 -0.4947 -0.3577 8850TIP3 H183124 6.356 5.135 1.523 1.9403 -1.5651 0.5520 8850TIP3 H283125 6.503 5.165 1.506 1.2516 0.9414 -1.7076 8851TIP3 OH283126 1.297 3.913 9.368 -0.2897 0.3219 0.0928 8851TIP3 H183127 1.328 4.003 9.381 1.4081 -0.2610 0.3118 8851TIP3 H283128 1.298 3.874 9.456 -0.6708 -0.0142 -0.0501 8852TIP3 OH283129 1.626 8.523 1.472 -0.2198 -0.2100 -0.0803 8852TIP3 H183130 1.659 8.434 1.464 0.7560 0.1702 -0.5517 8852TIP3 H283131 1.651 8.565 1.389 -1.9279 0.1094 -0.4655 8853TIP3 OH283132 7.439 0.288 11.013 -0.4200 0.4932 -0.0040 8853TIP3 H183133 7.403 0.203 11.039 0.7149 -0.4151 -1.2437 8853TIP3 H283134 7.518 0.298 11.065 0.3448 -0.0213 -1.0251 8854TIP3 OH283135 0.434 0.912 4.057 -0.5515 -1.0105 -0.0541 8854TIP3 H183136 0.467 0.941 4.142 -1.9049 -0.3316 0.2792 8854TIP3 H283137 0.495 0.947 3.993 -0.1643 -0.5339 0.5754 8855TIP3 OH283138 8.408 0.336 11.068 -0.5040 -0.3506 0.1946 8855TIP3 H183139 8.408 0.253 11.115 -0.6250 -1.1644 -1.1912 8855TIP3 H283140 8.500 0.350 11.043 -0.6481 -0.6438 -0.5273 8856TIP3 OH283141 0.380 7.608 12.438 -0.1605 0.1169 0.0918 8856TIP3 H183142 0.315 7.563 12.383 -0.7234 2.0243 -0.8976 8856TIP3 H283143 0.328 7.651 12.505 -0.3607 3.7277 -2.1264 8857TIP3 OH283144 5.102 7.513 2.617 0.5202 0.1595 -0.1355 8857TIP3 H183145 5.034 7.575 2.646 -1.1913 -1.7095 0.0526 8857TIP3 H283146 5.149 7.561 2.549 -0.3277 1.8890 0.4268 8858TIP3 OH283147 3.541 0.884 13.090 0.1293 0.1440 -0.6085 8858TIP3 H183148 3.632 0.866 13.068 -0.4240 -0.9936 -2.1157 8858TIP3 H283149 3.515 0.954 13.030 0.0110 0.4724 -0.1766 8859TIP3 OH283150 4.209 8.370 1.398 0.3410 -0.1942 0.2034 8859TIP3 H183151 4.266 8.346 1.471 -0.5362 1.5608 1.5621 8859TIP3 H283152 4.224 8.464 1.386 -0.1113 -0.2895 -1.3807 8860TIP3 OH283153 7.211 9.343 4.274 -0.1308 0.1902 -0.3891 8860TIP3 H183154 7.206 9.344 4.370 -0.3744 0.1131 -0.4010 8860TIP3 H283155 7.233 9.433 4.250 -2.0180 0.6949 -0.3719 8861TIP3 OH283156 3.009 4.830 10.695 1.0151 -0.2309 -1.2152 8861TIP3 H183157 2.915 4.834 10.675 0.8446 -0.0525 -0.4110 8861TIP3 H283158 3.029 4.917 10.730 1.1402 -0.7474 0.0412 8862TIP3 OH283159 8.418 4.052 1.959 -0.5002 -0.1821 0.4018 8862TIP3 H183160 8.380 4.006 2.034 -2.2005 1.9481 0.9639 8862TIP3 H283161 8.436 4.140 1.992 1.5720 -0.0390 -0.9271 8863TIP3 OH283162 0.270 9.267 10.098 -0.0630 0.3103 -0.5942 8863TIP3 H183163 0.313 9.258 10.183 -0.1060 -2.2505 -0.7574 8863TIP3 H283164 0.329 9.223 10.037 -1.4957 -0.7273 -1.2926 8864TIP3 OH283165 1.327 8.542 1.511 -0.5151 0.1929 0.3944 8864TIP3 H183166 1.416 8.510 1.497 -1.1954 -1.7092 0.0953 8864TIP3 H283167 1.288 8.544 1.423 -0.7902 0.9367 0.5288 8865TIP3 OH283168 11.451 3.271 2.740 -0.2156 -0.2711 0.1802 8865TIP3 H183169 11.447 3.307 2.829 0.2318 0.4685 -0.0926 8865TIP3 H283170 11.506 3.332 2.692 0.9197 -1.5406 -0.1918 8866TIP3 OH283171 6.550 7.266 3.434 0.4582 0.0995 -0.5823 8866TIP3 H183172 6.520 7.175 3.437 2.9819 -0.7848 0.8756 8866TIP3 H283173 6.587 7.281 3.521 0.4844 2.4100 -0.9398 8867TIP3 OH283174 3.811 5.822 11.185 -0.8887 -0.4808 0.2588 8867TIP3 H183175 3.857 5.864 11.112 1.1432 -3.2278 -0.2090 8867TIP3 H283176 3.723 5.858 11.181 -0.0309 1.7043 -1.6555 8868TIP3 OH283177 10.896 4.794 10.143 0.3407 -0.2733 -0.5474 8868TIP3 H183178 10.855 4.761 10.223 0.4965 -0.0119 -0.3585 8868TIP3 H283179 10.823 4.818 10.086 0.0451 3.6219 1.1422 8869TIP3 OH283180 9.371 6.493 1.263 0.6666 0.1803 0.0462 8869TIP3 H183181 9.309 6.444 1.209 0.4074 2.6532 -2.1375 8869TIP3 H283182 9.317 6.529 1.334 0.5599 -1.3157 0.7585 8870TIP3 OH283183 5.978 6.568 2.596 -0.2043 0.1390 0.1022 8870TIP3 H183184 5.993 6.646 2.543 -0.6569 1.5492 1.9872 8870TIP3 H283185 5.883 6.558 2.598 -0.1324 -0.8431 -0.6227 8871TIP3 OH283186 4.522 11.041 3.528 0.9899 -0.6646 0.4889 8871TIP3 H183187 4.449 10.984 3.553 1.5876 -1.4106 0.5899 8871TIP3 H283188 4.508 11.058 3.435 1.4597 -2.0227 0.1347 8872TIP3 OH283189 10.262 11.416 10.342 0.0475 -0.2192 0.3993 8872TIP3 H183190 10.202 11.485 10.315 -0.7690 -0.3006 1.9054 8872TIP3 H283191 10.345 11.439 10.300 -0.7449 0.4869 -0.8430 8873TIP3 OH283192 9.372 11.279 1.805 -0.3607 -0.3497 0.0298 8873TIP3 H183193 9.412 11.247 1.724 0.9606 -0.1059 0.5538 8873TIP3 H283194 9.317 11.207 1.835 -1.0340 -0.3590 -1.1809 8874TIP3 OH283195 0.183 11.548 4.382 0.6962 -0.3300 0.0688 8874TIP3 H183196 0.241 11.538 4.458 -0.9358 0.3150 1.4394 8874TIP3 H283197 0.095 11.536 4.417 -0.1357 0.4964 -1.6334 8875TIP3 OH283198 1.618 7.646 0.279 -0.0819 0.3929 -0.5295 8875TIP3 H183199 1.567 7.566 0.264 -0.2650 0.3480 0.2851 8875TIP3 H283200 1.642 7.642 0.371 0.2145 1.1055 -0.5703 8876TIP3 OH283201 7.870 1.263 11.292 -0.0383 0.3912 -0.4569 8876TIP3 H183202 7.877 1.188 11.233 -0.0889 0.8934 -1.1011 8876TIP3 H283203 7.775 1.278 11.301 -0.0298 0.3557 -0.2919 8877TIP3 OH283204 2.462 11.444 3.266 -0.1522 0.4079 -0.0875 8877TIP3 H183205 2.446 11.534 3.241 1.1748 0.5468 -0.4794 8877TIP3 H283206 2.557 11.434 3.266 -0.2515 -0.8699 0.3734 8878TIP3 OH283207 3.524 2.841 1.522 -0.7579 -0.7183 0.0099 8878TIP3 H183208 3.526 2.857 1.428 0.9640 0.1075 0.1406 8878TIP3 H283209 3.591 2.774 1.536 1.1355 1.2284 0.9193 8879TIP3 OH283210 3.496 8.789 12.415 -0.3375 -0.1702 -0.3203 8879TIP3 H183211 3.417 8.818 12.460 0.4063 0.7226 0.4695 8879TIP3 H283212 3.473 8.790 12.322 -1.6309 -1.1897 -0.0366 8880TIP3 OH283213 2.353 1.843 0.875 -0.4596 -0.2281 -0.2390 8880TIP3 H183214 2.274 1.891 0.897 -0.0040 0.2925 0.2960 8880TIP3 H283215 2.326 1.782 0.807 -1.5675 -0.8692 0.7615 8881TIP3 OH283216 4.852 2.029 12.623 0.0285 0.0022 0.3225 8881TIP3 H183217 4.923 2.049 12.684 -0.5772 -2.0333 1.8331 8881TIP3 H283218 4.883 2.062 12.539 0.7485 3.2992 1.7073 8882TIP3 OH283219 7.146 7.041 12.492 0.0568 0.1076 0.2653 8882TIP3 H183220 7.232 7.065 12.458 0.0361 -0.1327 0.0320 8882TIP3 H283221 7.087 7.109 12.459 -0.1054 -0.5642 -0.9030 8883TIP3 OH283222 7.999 10.513 10.967 0.3595 0.0623 -0.6373 8883TIP3 H183223 8.093 10.499 10.966 0.3389 -0.0821 -0.5261 8883TIP3 H283224 7.972 10.489 11.055 0.0693 -0.8673 -0.9685 8884TIP3 OH283225 11.246 7.115 2.340 0.4004 0.1096 0.0879 8884TIP3 H183226 11.197 7.197 2.335 -1.1686 -0.7098 1.0195 8884TIP3 H283227 11.297 7.123 2.421 -0.9419 -0.4052 1.0225 8885TIP3 OH283228 6.698 4.604 9.328 -0.1255 -1.0882 0.0965 8885TIP3 H183229 6.710 4.696 9.354 2.8572 -1.4085 0.2031 8885TIP3 H283230 6.665 4.561 9.406 0.3982 -0.4383 0.6917 8886TIP3 OH283231 0.905 7.507 11.069 -0.2606 -0.2761 0.6144 8886TIP3 H183232 0.901 7.411 11.074 -1.1656 -0.2655 0.3328 8886TIP3 H283233 0.903 7.526 10.976 -1.2470 0.0341 0.6800 8887TIP3 OH283234 8.200 5.504 4.210 0.8580 0.2635 0.2404 8887TIP3 H183235 8.186 5.409 4.206 0.3146 0.2353 1.9591 8887TIP3 H283236 8.292 5.514 4.235 0.2852 0.0603 2.7253 8888TIP3 OH283237 8.970 7.936 12.715 -0.3159 0.3257 -0.5418 8888TIP3 H183238 8.886 7.944 12.669 -0.7450 1.9923 0.4570 8888TIP3 H283239 8.948 7.951 12.807 0.6533 -2.0792 0.1661 8889TIP3 OH283240 2.988 1.899 8.809 0.2764 -0.6256 -0.0394 8889TIP3 H183241 3.035 1.819 8.788 -1.7665 -2.1919 0.9994 8889TIP3 H283242 2.900 1.870 8.834 -0.3070 1.8729 1.1820 8890TIP3 OH283243 1.677 4.317 0.057 0.2594 0.1549 0.1287 8890TIP3 H183244 1.746 4.366 0.101 -0.5178 1.8068 -0.4344 8890TIP3 H283245 1.616 4.383 0.025 -0.5032 -1.1356 -1.2325 8891TIP3 OH283246 10.213 3.267 -0.010 0.2013 -0.0770 0.0241 8891TIP3 H183247 10.123 3.256 0.022 0.5122 -1.9729 0.3713 8891TIP3 H283248 10.251 3.179 -0.005 2.2326 0.7628 0.3382 8892TIP3 OH283249 0.049 3.188 9.651 0.4043 -0.3744 0.0486 8892TIP3 H183250 0.022 3.213 9.563 -0.0173 0.5798 0.4324 8892TIP3 H283251 0.100 3.263 9.683 0.8483 -0.8546 0.4840 8893TIP3 OH283252 6.309 8.991 0.756 -0.1581 -0.0161 -0.0545 8893TIP3 H183253 6.225 8.983 0.803 -0.1601 -0.7862 -0.1734 8893TIP3 H283254 6.323 8.904 0.719 1.0930 -0.1154 0.6237 8894TIP3 OH283255 7.428 6.840 12.228 -0.4983 0.1920 -0.2433 8894TIP3 H183256 7.504 6.781 12.232 0.5191 1.4835 0.5239 8894TIP3 H283257 7.354 6.786 12.254 0.5052 -0.6217 1.0589 8895TIP3 OH283258 0.486 10.317 1.521 -0.2916 -0.6763 -0.2156 8895TIP3 H183259 0.398 10.285 1.544 0.0021 -0.7308 0.8429 8895TIP3 H283260 0.543 10.280 1.587 0.4655 -0.1984 -0.5969 8896TIP3 OH283261 3.510 8.059 1.930 -0.1530 0.1482 0.1522 8896TIP3 H183262 3.566 8.044 2.006 0.6922 0.5467 -0.3832 8896TIP3 H283263 3.425 8.024 1.956 0.2643 -0.2032 1.0839 8897TIP3 OH283264 3.528 7.975 4.673 -0.2981 0.2290 0.0444 8897TIP3 H183265 3.450 8.029 4.678 -1.1176 -0.9213 0.0724 8897TIP3 H283266 3.495 7.886 4.665 1.0059 -0.1621 -1.6369 8898TIP3 OH283267 4.874 5.680 9.217 0.3055 -0.0961 -0.4806 8898TIP3 H183268 4.963 5.677 9.252 -0.8231 -1.1614 2.6019 8898TIP3 H283269 4.835 5.759 9.256 -0.8545 -1.0538 0.3761 8899TIP3 OH283270 0.975 4.077 9.381 -0.2114 -0.1247 0.5813 8899TIP3 H183271 0.927 4.136 9.323 -1.6127 -0.4325 1.3703 8899TIP3 H283272 1.036 4.031 9.324 0.9638 2.0812 -0.0574 8900TIP3 OH283273 5.336 3.499 5.079 0.5092 0.1500 -0.3791 8900TIP3 H183274 5.322 3.404 5.087 1.9383 0.0984 2.9231 8900TIP3 H283275 5.422 3.515 5.118 -0.5625 2.9972 1.1732 8901TIP3 OH283276 7.433 3.821 11.882 -0.2683 0.5127 0.1604 8901TIP3 H183277 7.339 3.836 11.882 -0.2656 0.5783 0.9884 8901TIP3 H283278 7.470 3.901 11.844 -0.5694 0.1978 -0.8488 8902TIP3 OH283279 5.167 11.611 12.551 0.1831 -0.2526 -0.0130 8902TIP3 H183280 5.205 11.694 12.580 -0.0548 -0.3376 0.5820 8902TIP3 H283281 5.187 11.606 12.458 3.1902 -1.1419 0.5776 8903TIP3 OH283282 3.049 10.504 8.986 0.0647 0.2799 0.4119 8903TIP3 H183283 3.135 10.463 8.985 -0.7470 -1.4908 -0.7333 8903TIP3 H283284 3.050 10.559 9.064 1.6399 -1.0020 1.3524 8904TIP3 OH283285 2.090 6.084 13.015 -0.5274 -0.6353 0.0786 8904TIP3 H183286 2.106 6.156 12.954 -0.2022 0.1495 1.0603 8904TIP3 H283287 2.177 6.051 13.037 -0.1612 2.0476 3.5378 8905TIP3 OH283288 10.907 6.148 8.271 -0.4287 -0.1689 0.1579 8905TIP3 H183289 10.872 6.138 8.360 -1.5894 0.7836 -0.1678 8905TIP3 H283290 10.840 6.112 8.214 -0.2933 0.4515 -0.4056 8906TIP3 OH283291 11.335 0.128 3.721 0.3827 -0.2588 0.6169 8906TIP3 H183292 11.408 0.189 3.730 1.1023 -0.1443 -3.7429 8906TIP3 H283293 11.257 0.183 3.725 0.8186 0.3825 0.4175 8907TIP3 OH283294 8.507 4.436 11.609 0.0842 0.5500 0.0084 8907TIP3 H183295 8.468 4.371 11.551 -0.1926 -0.9853 1.8159 8907TIP3 H283296 8.433 4.480 11.651 0.2306 -0.2827 1.2075 8908TIP3 OH283297 4.761 3.593 10.668 0.0798 -0.0475 -0.1807 8908TIP3 H183298 4.706 3.572 10.593 -0.3008 -2.9152 0.8031 8908TIP3 H283299 4.700 3.614 10.739 0.2589 -1.3419 0.3886 8909TIP3 OH283300 5.686 2.535 3.057 -0.2242 -0.0044 -0.0457 8909TIP3 H183301 5.767 2.488 3.039 0.1709 0.4983 0.4071 8909TIP3 H283302 5.634 2.525 2.977 -0.0291 -0.9597 -0.0598 8910TIP3 OH283303 10.085 1.183 4.048 -0.2238 -0.0450 0.1378 8910TIP3 H183304 10.115 1.240 3.977 0.8313 0.0451 0.6383 8910TIP3 H283305 10.096 1.236 4.127 -0.6507 -0.4209 0.4488 8911TIP3 OH283306 6.184 4.575 0.950 0.6642 -0.0151 1.2726 8911TIP3 H183307 6.269 4.613 0.927 1.0249 -0.2070 2.2091 8911TIP3 H283308 6.180 4.584 1.046 -0.4442 0.1325 1.2239 8912TIP3 OH283309 2.811 11.503 8.510 0.2226 0.1914 -0.2353 8912TIP3 H183310 2.726 11.480 8.474 1.2406 0.0490 -2.7449 8912TIP3 H283311 2.853 11.419 8.528 0.2761 0.2403 -0.1346 8913TIP3 OH283312 10.756 3.619 11.755 0.1043 -0.4838 0.2212 8913TIP3 H183313 10.833 3.627 11.812 -0.1098 -0.4693 0.5110 8913TIP3 H283314 10.783 3.557 11.688 -0.2668 -2.0135 1.4230 8914TIP3 OH283315 9.258 8.763 0.264 0.3447 -0.4449 0.5926 8914TIP3 H183316 9.195 8.792 0.198 -0.2757 3.5705 2.6329 8914TIP3 H283317 9.213 8.693 0.311 -0.1718 -1.6567 -1.5521 8915TIP3 OH283318 9.713 8.483 0.171 0.7524 0.0351 -0.2756 8915TIP3 H183319 9.752 8.563 0.134 -0.2091 0.2800 -0.8030 8915TIP3 H283320 9.673 8.439 0.096 -1.4324 0.6470 0.4536 8916TIP3 OH283321 9.751 1.638 3.247 0.6355 -0.0603 0.2541 8916TIP3 H183322 9.706 1.554 3.238 -1.0458 0.8327 -0.1306 8916TIP3 H283323 9.771 1.665 3.157 1.2372 -0.0910 0.3788 8917TIP3 OH283324 10.754 9.500 2.347 -0.0901 0.0594 0.3502 8917TIP3 H183325 10.775 9.591 2.326 -0.9188 0.3713 0.7881 8917TIP3 H283326 10.813 9.478 2.419 -0.2308 0.4261 0.5818 8918TIP3 OH283327 5.696 1.681 10.912 -0.0378 0.2423 0.2701 8918TIP3 H183328 5.650 1.606 10.873 0.8356 -0.1793 0.0194 8918TIP3 H283329 5.738 1.724 10.837 1.2637 -0.2947 0.6691 8919TIP3 OH283330 0.729 8.304 9.656 0.7327 -0.1153 0.2776 8919TIP3 H183331 0.755 8.372 9.594 1.0363 -0.8531 -0.4231 8919TIP3 H283332 0.665 8.347 9.713 -1.3091 0.0234 -1.9504 8920TIP3 OH283333 11.339 10.246 12.490 -0.6220 0.1123 0.3216 8920TIP3 H183334 11.309 10.256 12.580 -0.5032 1.3307 0.2406 8920TIP3 H283335 11.262 10.216 12.442 -0.8419 0.0450 0.7161 8921TIP3 OH283336 10.496 5.726 10.553 0.3234 0.1020 0.3553 8921TIP3 H183337 10.567 5.719 10.617 0.1560 0.3216 0.5711 8921TIP3 H283338 10.496 5.642 10.508 0.6578 0.0635 0.4197 8922TIP3 OH283339 9.994 3.015 10.483 -0.1477 0.0647 -0.5926 8922TIP3 H183340 10.086 3.016 10.509 -0.5861 0.4037 1.0552 8922TIP3 H283341 9.988 3.077 10.411 1.1410 -0.9233 -1.5914 8923TIP3 OH283342 6.181 4.403 8.743 -0.0149 0.3111 -0.2246 8923TIP3 H183343 6.156 4.486 8.784 -2.2477 -0.4610 0.1194 8923TIP3 H283344 6.183 4.340 8.815 1.9417 0.0845 -0.4389 8924TIP3 OH283345 3.371 4.982 1.384 0.1487 -0.2925 0.2126 8924TIP3 H183346 3.379 4.894 1.348 0.4254 -0.4335 0.6106 8924TIP3 H283347 3.323 4.970 1.466 1.6219 -0.3125 1.1148 8925TIP3 OH283348 3.023 11.321 2.516 -0.0643 -0.2056 -0.0114 8925TIP3 H183349 2.939 11.338 2.558 1.4130 0.7617 2.7811 8925TIP3 H283350 3.025 11.381 2.441 -2.1631 -0.8745 -0.6475 8926TIP3 OH283351 6.820 7.396 0.266 0.2462 -0.3055 0.1903 8926TIP3 H183352 6.868 7.450 0.330 0.6597 -1.2454 0.6967 8926TIP3 H283353 6.868 7.408 0.184 0.3901 0.0233 0.3195 8927TIP3 OH283354 7.900 8.828 8.823 0.5103 0.2411 -0.0164 8927TIP3 H183355 7.917 8.864 8.910 -0.3781 0.3946 0.0998 8927TIP3 H283356 7.853 8.897 8.777 1.0166 0.1737 -0.6388 8928TIP3 OH283357 0.199 7.021 11.811 -0.3003 0.5906 0.4697 8928TIP3 H183358 0.110 6.998 11.838 -0.6164 0.8601 -0.3082 8928TIP3 H283359 0.187 7.085 11.741 0.5054 0.5387 0.2748 8929TIP3 OH283360 9.475 7.996 0.858 -0.1195 0.2179 -0.0973 8929TIP3 H183361 9.426 8.054 0.800 -1.1364 2.2959 2.6248 8929TIP3 H283362 9.410 7.934 0.892 -0.7517 2.0894 2.4239 8930TIP3 OH283363 2.605 3.484 2.532 -0.2138 -0.1370 0.0630 8930TIP3 H183364 2.571 3.563 2.489 -0.6003 0.9289 2.1937 8930TIP3 H283365 2.585 3.413 2.471 -1.7968 1.1312 -0.9865 8931TIP3 OH283366 8.781 0.943 2.945 -0.0640 -0.0027 0.4456 8931TIP3 H183367 8.755 0.954 3.037 -0.7912 -0.7662 0.3451 8931TIP3 H283368 8.728 1.006 2.897 -0.7897 -0.6355 0.3940 8932TIP3 OH283369 1.858 1.769 4.544 0.3631 0.2764 0.2650 8932TIP3 H183370 1.857 1.854 4.500 0.2994 -0.4676 -1.2147 8932TIP3 H283371 1.942 1.731 4.521 -0.0341 -0.4934 0.0705 8933TIP3 OH283372 5.637 10.533 9.156 0.0821 -0.5574 0.7540 8933TIP3 H183373 5.574 10.592 9.197 0.1724 0.3538 -0.3783 8933TIP3 H283374 5.699 10.590 9.110 -0.6415 -1.4824 -1.5609 8934TIP3 OH283375 4.767 0.040 12.744 -0.1213 -0.0540 -0.1235 8934TIP3 H183376 4.811 -0.039 12.714 0.0166 0.7843 -2.3050 8934TIP3 H283377 4.697 0.055 12.681 1.1046 2.6323 -1.0094 8935TIP3 OH283378 4.296 10.737 3.032 0.6521 -0.3818 0.1619 8935TIP3 H183379 4.230 10.702 3.092 -1.5368 -1.2154 -2.5127 8935TIP3 H283380 4.254 10.814 2.993 2.6151 1.0509 0.7290 8936TIP3 OH283381 0.807 0.300 11.671 0.1595 -0.3970 0.6353 8936TIP3 H183382 0.871 0.341 11.614 -1.2581 1.6090 0.3887 8936TIP3 H283383 0.849 0.296 11.756 1.8101 -2.2359 -0.1690 8937TIP3 OH283384 6.827 10.182 3.920 -0.8783 -0.7196 -0.5070 8937TIP3 H183385 6.837 10.262 3.868 1.0251 -0.5265 0.0923 8937TIP3 H283386 6.806 10.114 3.856 1.1948 -0.4472 -1.5551 8938TIP3 OH283387 11.199 2.032 10.435 -0.6970 -0.2290 -0.5788 8938TIP3 H183388 11.283 1.991 10.457 -0.3398 0.3288 -0.8690 8938TIP3 H283389 11.205 2.120 10.474 -0.4084 0.4602 -2.0877 8939TIP3 OH283390 11.676 5.483 3.496 -0.1200 -0.2070 -0.3315 8939TIP3 H183391 11.667 5.514 3.405 -3.6870 -0.6543 -0.2900 8939TIP3 H283392 11.666 5.388 3.489 -0.3696 -0.2460 0.5145 8940TIP3 OH283393 0.234 8.018 8.340 -0.1567 0.0201 0.1084 8940TIP3 H183394 0.259 8.110 8.333 -0.3928 0.2792 2.0016 8940TIP3 H283395 0.170 8.005 8.270 -1.1699 1.7074 0.6462 8941TIP3 OH283396 6.254 11.175 2.828 -0.1632 0.1098 0.2019 8941TIP3 H183397 6.165 11.168 2.792 -0.3173 0.1418 0.5738 8941TIP3 H283398 6.302 11.224 2.761 -0.1844 -0.7038 -0.4245 8942TIP3 OH283399 7.118 5.431 8.846 -0.3758 -0.1968 -0.0858 8942TIP3 H183400 7.047 5.410 8.785 -0.0412 0.4495 -0.7183 8942TIP3 H283401 7.197 5.430 8.791 0.1068 -0.9288 0.6106 8943TIP3 OH283402 3.538 2.172 10.491 -0.6891 0.0090 0.1629 8943TIP3 H183403 3.569 2.194 10.579 1.8801 0.6482 -0.8004 8943TIP3 H283404 3.612 2.127 10.450 -1.4540 0.5526 -1.9695 8944TIP3 OH283405 4.765 5.716 1.853 -0.0682 -0.1700 -0.6034 8944TIP3 H183406 4.858 5.738 1.859 -0.3342 0.8913 -0.1398 8944TIP3 H283407 4.732 5.728 1.942 -0.5721 -0.9203 -0.6813 8945TIP3 OH283408 2.511 10.197 8.855 0.3203 -0.3282 0.5899 8945TIP3 H183409 2.541 10.273 8.806 -0.5479 -0.4914 -0.2403 8945TIP3 H283410 2.548 10.122 8.808 0.0468 -0.4608 0.5775 8946TIP3 OH283411 6.230 8.153 10.631 0.2318 -0.2742 -0.0222 8946TIP3 H183412 6.157 8.158 10.570 -1.7653 -0.4707 2.1965 8946TIP3 H283413 6.289 8.088 10.594 -0.8141 -0.2801 -1.7636 8947TIP3 OH283414 6.641 2.812 3.302 -0.1345 0.0859 0.2873 8947TIP3 H183415 6.558 2.799 3.255 0.9598 0.5651 -1.9007 8947TIP3 H283416 6.650 2.733 3.355 -1.0158 -0.9473 -1.0158 8948TIP3 OH283417 10.094 1.095 10.835 0.4054 1.0124 0.2594 8948TIP3 H183418 10.100 1.184 10.798 -2.5360 0.8040 -0.9519 8948TIP3 H283419 10.011 1.094 10.882 1.3260 -0.5616 1.9455 8949TIP3 OH283420 9.049 5.124 2.168 0.4179 0.6672 -0.0641 8949TIP3 H183421 9.105 5.167 2.105 1.9800 1.3445 1.6972 8949TIP3 H283422 8.965 5.114 2.123 1.2286 1.7990 -1.9368 8950TIP3 OH283423 8.800 7.395 11.973 -0.3289 -0.1005 -0.2127 8950TIP3 H183424 8.727 7.434 11.924 -0.3408 1.1349 0.7485 8950TIP3 H283425 8.759 7.331 12.031 -0.6249 0.3369 0.0698 8951TIP3 OH283426 1.072 0.856 2.639 -0.3143 0.4646 -0.3558 8951TIP3 H183427 1.137 0.876 2.572 -0.9351 -1.6158 -1.6682 8951TIP3 H283428 0.996 0.825 2.590 -1.1299 -0.2488 1.2817 8952TIP3 OH283429 9.430 8.889 11.598 0.2624 0.0499 0.5637 8952TIP3 H183430 9.364 8.821 11.585 1.0800 -0.5416 -0.7363 8952TIP3 H283431 9.393 8.946 11.666 -0.4810 -1.6415 1.6616 8953TIP3 OH283432 4.129 10.068 4.357 0.2942 0.2975 0.1215 8953TIP3 H183433 4.113 10.077 4.451 -1.9927 -0.6709 -0.1068 8953TIP3 H283434 4.155 9.977 4.346 -2.9350 -0.6771 -0.4880 8954TIP3 OH283435 10.355 10.026 11.876 0.2894 0.5338 -0.0078 8954TIP3 H183436 10.275 10.076 11.861 0.7924 1.2402 -0.4023 8954TIP3 H283437 10.360 10.016 11.971 -0.6937 -0.2342 -0.0269 8955TIP3 OH283438 4.550 6.892 3.027 0.1090 -0.4150 0.0714 8955TIP3 H183439 4.548 6.934 2.942 0.0682 -0.9804 -0.2124 8955TIP3 H283440 4.483 6.824 3.022 -0.9827 0.5349 1.0829 8956TIP3 OH283441 3.826 9.095 12.994 0.4816 -0.7938 -0.3395 8956TIP3 H183442 3.800 9.003 12.987 -0.6252 -0.5895 0.5846 8956TIP3 H283443 3.839 9.124 12.904 -1.5368 -1.2361 -0.8318 8957TIP3 OH283444 7.068 4.538 12.968 -0.0065 0.2742 0.1528 8957TIP3 H183445 7.158 4.545 12.999 -0.2527 3.4448 0.4440 8957TIP3 H283446 7.064 4.595 12.892 -1.6136 -0.4231 -0.3458 8958TIP3 OH283447 8.851 2.468 11.807 -0.1593 0.4744 -0.7522 8958TIP3 H183448 8.861 2.521 11.885 0.0011 -0.0235 -0.4280 8958TIP3 H283449 8.787 2.515 11.753 -0.3335 0.7754 -0.2846 8959TIP3 OH283450 2.937 3.612 0.652 -0.3064 -0.3286 -0.2744 8959TIP3 H183451 3.016 3.639 0.698 -0.7046 0.3280 0.0398 8959TIP3 H283452 2.866 3.631 0.713 -0.8379 0.4533 -1.1047 8960TIP3 OH283453 8.974 8.405 11.459 0.5945 -0.3141 0.0125 8960TIP3 H183454 8.993 8.495 11.432 -2.2264 -0.2390 -2.1262 8960TIP3 H283455 8.917 8.414 11.535 0.6711 -0.3342 0.0735 8961TIP3 OH283456 9.285 11.272 10.640 -0.0496 0.3550 0.2415 8961TIP3 H183457 9.364 11.218 10.649 -0.4697 -0.4893 -0.8897 8961TIP3 H283458 9.316 11.362 10.654 0.8291 -0.0748 1.2662 8962TIP3 OH283459 6.457 3.816 3.148 -0.3708 -0.3758 -0.4184 8962TIP3 H183460 6.506 3.761 3.210 1.3741 -0.3911 -1.7310 8962TIP3 H283461 6.374 3.770 3.136 -0.3504 -0.8909 1.1199 8963TIP3 OH283462 5.882 8.545 0.304 -0.6434 0.6565 0.2677 8963TIP3 H183463 5.812 8.482 0.317 -1.6564 1.1272 -2.3081 8963TIP3 H283464 5.838 8.630 0.297 0.1712 0.9978 -1.1068 8964TIP3 OH283465 11.040 3.495 12.976 -0.1275 0.6552 -0.7738 8964TIP3 H183466 11.099 3.423 12.952 0.0924 1.2239 -1.9677 8964TIP3 H283467 11.088 3.574 12.953 0.0254 1.2530 1.4076 8965TIP3 OH283468 10.792 10.596 4.096 0.3779 0.0505 -0.5881 8965TIP3 H183469 10.725 10.661 4.115 2.0815 1.4493 0.9778 8965TIP3 H283470 10.839 10.631 4.021 -0.4853 -0.8743 -1.6103 8966TIP3 OH283471 1.093 10.372 12.091 -0.1276 -0.0514 0.5920 8966TIP3 H183472 1.181 10.400 12.116 0.0895 -0.3011 0.1108 8966TIP3 H283473 1.105 10.322 12.010 -0.8827 1.2510 -0.3722 8967TIP3 OH283474 8.642 0.509 10.586 0.1914 0.5362 0.2776 8967TIP3 H183475 8.685 0.586 10.550 -0.0151 0.5833 0.1327 8967TIP3 H283476 8.713 0.445 10.598 0.7579 1.4622 2.3950 8968TIP3 OH283477 10.681 1.400 3.165 0.1113 0.0375 -0.3118 8968TIP3 H183478 10.732 1.463 3.114 0.0787 0.1087 -0.2562 8968TIP3 H283479 10.746 1.335 3.193 0.2237 0.2759 -0.0103 8969TIP3 OH283480 1.338 2.257 10.760 0.1753 0.0451 -0.3443 8969TIP3 H183481 1.380 2.328 10.810 -1.2978 0.3036 0.5952 8969TIP3 H283482 1.245 2.276 10.766 -0.2595 -2.0228 -0.0057 8970TIP3 OH283483 0.875 5.577 0.636 -0.0463 0.0056 -0.4191 8970TIP3 H183484 0.807 5.565 0.570 0.6387 0.5134 -1.2319 8970TIP3 H283485 0.856 5.511 0.702 0.1202 -1.5460 -1.8567 8971TIP3 OH283486 5.563 5.753 9.942 0.1189 -0.3377 -0.6175 8971TIP3 H183487 5.468 5.760 9.931 0.0329 -1.4227 -0.5844 8971TIP3 H283488 5.575 5.738 10.036 0.2280 -1.6714 -0.8306 8972TIP3 OH283489 8.483 4.759 11.541 0.1182 -0.2729 -0.3838 8972TIP3 H183490 8.407 4.786 11.489 1.0935 2.3307 -0.6439 8972TIP3 H283491 8.522 4.688 11.492 -0.5237 0.3177 -1.8101 8973TIP3 OH283492 3.873 2.391 0.633 0.0213 0.5296 0.2942 8973TIP3 H183493 3.898 2.302 0.659 -1.6348 -0.7473 -2.0814 8973TIP3 H283494 3.923 2.408 0.553 1.0060 2.1455 1.2147 8974TIP3 OH283495 4.534 6.934 9.395 -0.0612 -0.0893 0.1377 8974TIP3 H183496 4.573 6.900 9.314 2.8506 0.3632 1.2255 8974TIP3 H283497 4.545 7.029 9.390 0.3100 -0.0686 1.1259 8975TIP3 OH283498 5.990 2.284 2.270 -0.2798 -0.2196 0.1935 8975TIP3 H183499 5.918 2.328 2.315 -1.2643 -2.0630 0.5218 8975TIP3 H283500 6.067 2.339 2.287 -0.5780 -0.7441 4.1314 8976TIP3 OH283501 4.644 3.024 11.790 0.0808 0.1528 0.5881 8976TIP3 H183502 4.552 3.024 11.762 0.2661 0.7290 -0.0498 8976TIP3 H283503 4.653 2.944 11.843 -0.3247 -0.9576 -0.9315 8977TIP3 OH283504 9.128 5.631 3.675 0.0240 0.5397 -0.2907 8977TIP3 H183505 9.116 5.556 3.617 -1.0128 0.3167 0.1892 8977TIP3 H283506 9.157 5.593 3.758 1.8039 0.8807 -0.7203 8978TIP3 OH283507 7.819 7.982 3.935 -0.0138 -0.1408 -0.2079 8978TIP3 H183508 7.734 8.011 3.967 0.4315 0.7982 0.1547 8978TIP3 H283509 7.882 8.041 3.976 0.7240 -0.0529 -1.4028 8979TIP3 OH283510 4.618 0.922 0.092 -0.5462 0.1630 -0.5840 8979TIP3 H183511 4.670 0.983 0.143 -0.9441 0.3756 -0.4263 8979TIP3 H283512 4.607 0.845 0.148 1.1903 -0.6840 -1.3261 8980TIP3 OH283513 0.232 2.652 11.438 -0.0335 -0.1658 0.5497 8980TIP3 H183514 0.277 2.730 11.405 -1.7612 0.3514 -0.6833 8980TIP3 H283515 0.155 2.642 11.383 -1.1748 -1.3549 2.2248 8981TIP3 OH283516 6.906 5.834 12.686 -0.0966 0.1525 0.1282 8981TIP3 H183517 6.815 5.862 12.681 -0.1816 -0.1401 0.0590 8981TIP3 H283518 6.912 5.785 12.767 -0.3192 -0.9859 -0.5277 8982TIP3 OH283519 5.716 4.989 3.590 0.2041 -0.4408 -0.8110 8982TIP3 H183520 5.776 4.950 3.653 1.1819 -0.5355 -1.7638 8982TIP3 H283521 5.743 4.952 3.505 -0.3092 0.5729 -1.4344 8983TIP3 OH283522 10.407 4.103 11.415 0.0847 -0.1178 0.1695 8983TIP3 H183523 10.364 4.171 11.467 -0.3783 -0.3765 0.1330 8983TIP3 H283524 10.346 4.085 11.344 1.3319 1.2384 -1.3166 8984TIP3 OH283525 1.746 10.233 13.197 -0.0090 0.5409 0.0544 8984TIP3 H183526 1.666 10.251 13.147 -0.5937 0.2792 0.8721 8984TIP3 H283527 1.794 10.316 13.196 -0.8867 1.0686 0.5907 8985TIP3 OH283528 3.620 6.034 1.519 -0.3128 0.2272 -0.4264 8985TIP3 H183529 3.675 6.037 1.598 -1.3809 -1.7407 0.4666 8985TIP3 H283530 3.641 6.115 1.473 1.4743 0.7323 1.1141 8986TIP3 OH283531 7.719 1.973 2.329 -0.3964 -0.0570 0.2324 8986TIP3 H183532 7.731 2.068 2.329 -0.2727 -0.0617 -0.6209 8986TIP3 H283533 7.675 1.954 2.411 -1.7388 0.9144 -0.2317 8987TIP3 OH283534 0.908 10.995 2.460 -0.2612 0.6677 0.4393 8987TIP3 H183535 0.988 11.006 2.409 -0.6434 -0.5708 -0.4583 8987TIP3 H283536 0.939 10.971 2.548 0.3661 0.0997 0.0754 8988TIP3 OH283537 7.183 9.437 0.939 -0.1483 0.1518 0.2333 8988TIP3 H183538 7.111 9.385 0.976 0.0904 -0.1563 0.2688 8988TIP3 H283539 7.255 9.375 0.929 -0.1647 0.2541 -0.6249 8989TIP3 OH283540 9.439 5.934 8.982 0.1111 0.4104 0.0292 8989TIP3 H183541 9.535 5.935 8.977 0.0586 0.6116 -1.4572 8989TIP3 H283542 9.416 5.843 8.963 -0.0134 0.4756 -0.1293 8990TIP3 OH283543 5.980 5.954 5.395 0.0038 0.0188 0.2201 8990TIP3 H183544 6.009 6.045 5.397 0.0282 0.0038 1.5246 8990TIP3 H283545 5.904 5.951 5.452 0.3776 -0.9010 0.7000 8991TIP3 OH283546 0.159 4.907 11.931 -0.0725 0.1309 -0.6045 8991TIP3 H183547 0.084 4.930 11.876 0.8873 2.5706 -1.0415 8991TIP3 H283548 0.230 4.891 11.869 0.6299 1.4094 -0.1864 8992TIP3 OH283549 2.687 5.537 1.821 -0.3453 0.4607 0.2635 8992TIP3 H183550 2.643 5.506 1.901 0.2314 3.3702 1.8516 8992TIP3 H283551 2.626 5.601 1.784 1.1985 2.3997 0.9010 8993TIP3 OH283552 9.925 4.481 10.014 -0.6034 -0.3527 -0.4098 8993TIP3 H183553 9.988 4.444 9.953 0.6948 -0.9177 1.2142 8993TIP3 H283554 9.846 4.427 10.002 -1.5527 1.4449 -3.7107 8994TIP3 OH283555 10.655 0.705 8.701 -0.1481 -0.0571 -0.1272 8994TIP3 H183556 10.716 0.714 8.628 1.5846 2.0855 1.4411 8994TIP3 H283557 10.629 0.613 8.700 3.5368 -1.2389 -0.6212 8995TIP3 OH283558 11.378 0.940 11.821 -0.7380 0.4738 -0.3247 8995TIP3 H183559 11.370 0.955 11.727 -2.6379 -0.7388 -0.4095 8995TIP3 H283560 11.303 0.984 11.860 -1.5953 -1.3726 0.2647 8996TIP3 OH283561 8.527 9.807 11.420 -0.3983 -0.1778 0.0999 8996TIP3 H183562 8.619 9.824 11.398 -0.1807 0.1879 1.1961 8996TIP3 H283563 8.527 9.796 11.515 -1.4703 -0.3384 0.0940 8997TIP3 OH283564 7.461 7.274 10.537 0.0574 0.0465 0.8346 8997TIP3 H183565 7.507 7.219 10.600 1.6200 1.0175 0.5812 8997TIP3 H283566 7.452 7.220 10.459 -2.0120 -1.2142 1.8753 8998TIP3 OH283567 5.840 0.195 13.030 0.5290 -0.3571 0.4945 8998TIP3 H183568 5.878 0.282 13.047 -0.2400 0.1897 -0.4347 8998TIP3 H283569 5.751 0.214 13.000 0.2677 -1.4944 0.5232 8999TIP3 OH283570 5.269 0.338 9.213 -0.2816 -0.4903 0.0167 8999TIP3 H183571 5.223 0.366 9.292 -0.3080 0.1898 -0.2372 8999TIP3 H283572 5.336 0.404 9.199 0.2483 -1.0376 -0.0838 9000TIP3 OH283573 1.765 2.331 1.672 0.6163 -0.0639 -0.3655 9000TIP3 H183574 1.682 2.286 1.686 0.4420 -0.3794 -2.1239 9000TIP3 H283575 1.819 2.267 1.626 1.6756 0.3037 0.3304 9001TIP3 OH283576 5.378 10.859 10.993 0.1037 -0.3291 0.3292 9001TIP3 H183577 5.350 10.767 10.992 0.9265 -0.5947 0.6586 9001TIP3 H283578 5.470 10.855 11.017 -0.4120 0.7570 2.7331 9002TIP3 OH283579 9.511 2.235 1.622 0.1167 0.5591 0.5580 9002TIP3 H183580 9.564 2.315 1.615 -0.0655 0.5339 -1.8034 9002TIP3 H283581 9.574 2.164 1.612 -0.1738 0.5105 -1.1598 9003TIP3 OH283582 4.519 7.078 2.198 0.1309 0.3425 -0.4662 9003TIP3 H183583 4.452 7.120 2.252 -0.9356 -0.5674 -1.0419 9003TIP3 H283584 4.498 7.104 2.109 -0.0311 -0.6882 -0.7426 9004TIP3 OH283585 7.151 9.115 2.824 -0.1848 0.0843 -0.1337 9004TIP3 H183586 7.224 9.175 2.811 -1.0865 1.3471 0.4835 9004TIP3 H283587 7.088 9.164 2.877 -1.6372 -0.8395 -0.9369 9005TIP3 OH283588 5.606 3.647 3.846 0.0192 0.4017 -0.1001 9005TIP3 H183589 5.658 3.639 3.925 -2.1053 2.1933 1.6005 9005TIP3 H283590 5.572 3.559 3.830 1.8178 -0.3435 -0.0869 9006TIP3 OH283591 2.806 3.668 4.590 -0.2672 -0.2780 0.2164 9006TIP3 H183592 2.771 3.583 4.562 -0.7811 -0.1792 0.5396 9006TIP3 H283593 2.841 3.651 4.678 2.1738 -0.8095 -0.7793 9007TIP3 OH283594 9.452 6.824 1.369 -0.5215 0.2077 -0.7078 9007TIP3 H183595 9.455 6.890 1.438 -1.6536 0.2211 -0.6650 9007TIP3 H283596 9.360 6.800 1.361 -0.3134 -0.3392 -1.7061 9008TIP3 OH283597 10.061 8.161 1.672 -0.0873 0.0982 -1.0710 9008TIP3 H183598 10.034 8.100 1.740 0.1824 1.4322 0.3131 9008TIP3 H283599 10.095 8.106 1.601 -2.2840 -1.4167 -1.0239 9009TIP3 OH283600 7.603 3.764 1.529 -0.1230 -0.6569 0.0996 9009TIP3 H183601 7.688 3.801 1.553 -0.6961 1.2780 -0.6255 9009TIP3 H283602 7.544 3.840 1.525 -1.8488 -1.9128 0.4034 9010TIP3 OH283603 5.916 2.731 11.790 0.4002 -0.4045 -0.8330 9010TIP3 H183604 6.012 2.733 11.792 0.3803 -0.1555 0.3121 9010TIP3 H283605 5.892 2.674 11.863 -0.3293 -0.2350 -0.9362 9011TIP3 OH283606 9.983 1.061 4.659 -0.0855 -0.4523 -0.0714 9011TIP3 H183607 9.944 1.073 4.746 -0.7707 0.7290 -0.5140 9011TIP3 H283608 9.981 1.149 4.620 0.3914 -0.9308 -1.2022 9012TIP3 OH283609 2.227 6.513 12.760 0.3334 0.0550 0.6706 9012TIP3 H183610 2.315 6.547 12.773 0.0904 0.8240 0.4063 9012TIP3 H283611 2.183 6.525 12.844 0.4874 -0.3488 0.8080 9013TIP3 OH283612 7.177 3.143 12.824 0.7991 -0.2872 0.3260 9013TIP3 H183613 7.095 3.183 12.795 0.2083 -1.3625 0.4895 9013TIP3 H283614 7.156 3.051 12.839 2.5165 -1.0989 -1.6818 9014TIP3 OH283615 8.118 1.190 12.677 0.2811 -0.2142 0.3118 9014TIP3 H183616 8.097 1.156 12.763 0.8056 0.2993 0.6561 9014TIP3 H283617 8.049 1.156 12.619 -0.8588 0.5339 1.1836 9015TIP3 OH283618 3.784 11.617 8.913 -0.4984 -0.0499 0.1481 9015TIP3 H183619 3.696 11.614 8.952 -1.8983 -0.2319 -2.7710 9015TIP3 H283620 3.768 11.625 8.819 2.5695 -2.7472 -0.7834 9016TIP3 OH283621 5.564 4.916 1.395 0.1495 1.0880 0.4485 9016TIP3 H183622 5.650 4.887 1.427 0.4069 1.0274 -0.2948 9016TIP3 H283623 5.576 4.932 1.302 -1.2728 -1.5285 -0.2889 9017TIP3 OH283624 3.425 8.237 1.752 -0.4420 0.8263 0.1037 9017TIP3 H183625 3.469 8.181 1.816 0.8278 0.3563 -1.1389 9017TIP3 H283626 3.479 8.316 1.748 -0.3697 0.7410 -0.5897 9018TIP3 OH283627 6.850 5.281 12.703 -0.7435 -0.0711 0.6230 9018TIP3 H183628 6.778 5.261 12.643 -1.0392 1.5520 0.3701 9018TIP3 H283629 6.816 5.262 12.790 -1.0215 -0.5329 0.4146 9019TIP3 OH283630 6.892 3.679 0.859 -0.3381 0.2345 0.4049 9019TIP3 H183631 6.890 3.618 0.933 0.5011 0.2106 0.4155 9019TIP3 H283632 6.971 3.656 0.811 -0.6163 0.5789 -0.2267 9020TIP3 OH283633 4.698 10.208 11.079 0.7618 0.3886 0.3666 9020TIP3 H183634 4.618 10.181 11.033 0.6949 0.4574 0.4409 9020TIP3 H283635 4.672 10.286 11.128 1.1548 1.0443 -0.4556 9021TIP3 OH283636 9.980 4.375 2.281 -0.3040 0.3809 0.1391 9021TIP3 H183637 9.989 4.466 2.310 0.3555 -0.2883 2.2493 9021TIP3 H283638 10.067 4.352 2.249 -0.2702 0.2828 0.2999 9022TIP3 OH283639 9.454 7.816 12.489 0.9551 -0.1544 0.1785 9022TIP3 H183640 9.480 7.906 12.507 1.2007 0.1204 -1.3862 9022TIP3 H283641 9.469 7.769 12.571 1.4127 1.0921 0.8278 9023TIP3 OH283642 2.745 6.439 10.531 -0.5196 -0.7604 0.0802 9023TIP3 H183643 2.695 6.392 10.464 0.2820 -1.4534 -0.0433 9023TIP3 H283644 2.690 6.515 10.553 -0.6297 -0.3069 -1.6160 9024TIP3 OH283645 6.101 5.466 4.466 -0.4116 -0.3302 0.0150 9024TIP3 H183646 6.012 5.500 4.474 -0.0646 0.6230 -0.0526 9024TIP3 H283647 6.123 5.434 4.553 0.1673 1.9571 0.7687 9025TIP3 OH283648 5.399 1.633 4.153 -0.0385 -0.1000 0.0667 9025TIP3 H183649 5.434 1.560 4.102 -0.3060 -0.0838 -0.1446 9025TIP3 H283650 5.472 1.695 4.158 0.8462 -1.1988 1.9116 9026TIP3 OH283651 3.750 11.239 11.201 0.0987 0.0881 0.3394 9026TIP3 H183652 3.692 11.204 11.133 0.3206 -1.7775 1.0437 9026TIP3 H283653 3.694 11.294 11.255 0.0751 2.3054 -1.7321 9027TIP3 OH283654 6.897 9.464 0.629 0.5100 -0.2798 -0.3912 9027TIP3 H183655 6.916 9.536 0.568 -2.4397 -1.3162 -2.8009 9027TIP3 H283656 6.850 9.506 0.701 1.3490 0.5582 -0.3117 9028TIP3 OH283657 4.314 7.304 11.236 -0.4963 0.7074 -0.3974 9028TIP3 H183658 4.231 7.291 11.281 -0.2688 -0.0041 -0.1702 9028TIP3 H283659 4.293 7.362 11.163 -1.4144 -0.2951 -0.9576 9029TIP3 OH283660 9.411 1.233 9.006 -0.2732 0.3008 0.0827 9029TIP3 H183661 9.320 1.211 9.028 -0.3643 -0.3256 -0.8431 9029TIP3 H283662 9.444 1.154 8.962 0.1330 1.1838 -1.2558 9030TIP3 OH283663 6.225 4.228 13.194 -0.0224 0.2279 0.0017 9030TIP3 H183664 6.144 4.193 13.158 -0.8451 -0.8697 2.6465 9030TIP3 H283665 6.294 4.187 13.143 -1.0522 -2.8409 0.8250 9031TIP3 OH283666 5.475 9.147 1.112 -0.1989 -0.8702 0.8784 9031TIP3 H183667 5.398 9.133 1.056 -0.1381 0.1815 0.5199 9031TIP3 H283668 5.535 9.199 1.059 0.5033 -1.1367 1.3914 9032TIP3 OH283669 1.890 10.510 11.063 -0.5212 0.1772 -0.2703 9032TIP3 H183670 1.899 10.581 11.000 -0.7267 0.8060 0.4032 9032TIP3 H283671 1.980 10.476 11.072 -0.5768 -0.3211 -1.3322 9033TIP3 OH283672 8.206 2.334 12.865 -0.1817 -0.3242 -0.1804 9033TIP3 H183673 8.177 2.263 12.807 -0.8855 0.8097 -1.2488 9033TIP3 H283674 8.144 2.404 12.851 1.0114 0.8488 0.1890 9034TIP3 OH283675 2.443 1.461 1.796 -1.1064 0.4070 0.4714 9034TIP3 H183676 2.426 1.434 1.886 -1.3472 2.0831 0.9563 9034TIP3 H283677 2.478 1.382 1.753 0.6503 0.0090 2.4759 9035TIP3 OH283678 4.488 3.020 3.938 -0.4158 0.3663 -0.6321 9035TIP3 H183679 4.574 3.006 3.978 -0.8673 0.2024 0.3065 9035TIP3 H283680 4.490 3.111 3.907 -0.5672 0.9979 1.1170 9036TIP3 OH283681 1.968 9.963 10.598 -0.2590 0.0595 -0.3184 9036TIP3 H183682 2.003 9.889 10.548 -2.1631 -0.8710 -0.3623 9036TIP3 H283683 1.982 9.939 10.690 0.1003 0.1692 -0.3406 9037TIP3 OH283684 3.924 4.179 10.586 0.3096 0.1149 -0.4407 9037TIP3 H183685 3.841 4.151 10.624 0.6142 0.1952 0.3010 9037TIP3 H283686 3.988 4.117 10.619 0.5718 0.1515 -0.8759 9038TIP3 OH283687 10.357 9.611 2.369 -0.2328 0.5520 -0.0077 9038TIP3 H183688 10.430 9.588 2.426 -1.7669 0.1227 1.8780 9038TIP3 H283689 10.392 9.678 2.311 1.2549 1.4427 1.8257 9039TIP3 OH283690 0.300 10.237 11.882 -0.2413 0.4084 0.2985 9039TIP3 H183691 0.216 10.196 11.903 -1.0720 2.5775 1.5909 9039TIP3 H283692 0.289 10.271 11.793 -0.5004 0.1381 0.2269 9040TIP3 OH283693 0.083 0.230 0.688 0.5867 -0.8344 0.0158 9040TIP3 H183694 0.138 0.192 0.620 -0.0259 -0.0306 -0.9597 9040TIP3 H283695 0.130 0.212 0.770 1.2803 -1.9131 -0.5968 9041TIP3 OH283696 5.489 5.944 1.378 0.2925 -0.0889 0.1823 9041TIP3 H183697 5.427 5.974 1.312 1.2501 -0.1618 -0.7803 9041TIP3 H283698 5.539 6.023 1.402 0.3968 -0.1950 0.3174 9042TIP3 OH283699 10.196 8.775 0.923 -0.0682 -0.3834 -0.0196 9042TIP3 H183700 10.214 8.705 0.987 -1.5120 -1.0444 -0.2952 9042TIP3 H283701 10.264 8.840 0.939 0.2185 -1.0110 1.4958 9043TIP3 OH283702 10.886 4.772 12.219 -0.1611 0.4069 0.3424 9043TIP3 H183703 10.881 4.795 12.312 1.2920 1.8166 0.1181 9043TIP3 H283704 10.964 4.716 12.213 -1.0032 -0.7721 0.1553 9044TIP3 OH283705 4.413 3.484 12.192 -0.0250 -0.0689 0.1566 9044TIP3 H183706 4.333 3.474 12.140 -0.4441 0.9946 0.5822 9044TIP3 H283707 4.470 3.539 12.138 -0.4731 1.0644 0.8032 9045TIP3 OH283708 2.194 7.656 5.164 -0.2843 -0.4128 0.5936 9045TIP3 H183709 2.238 7.739 5.184 -0.3462 -0.6120 1.6067 9045TIP3 H283710 2.126 7.680 5.101 -0.0865 0.2517 0.6202 9046TIP3 OH283711 11.192 10.024 12.065 0.3816 0.4952 0.0408 9046TIP3 H183712 11.225 9.939 12.035 0.8127 0.5789 0.2720 9046TIP3 H283713 11.148 10.061 11.988 2.3655 1.1682 -0.8181 9047TIP3 OH283714 6.996 10.728 9.800 -0.4773 -0.3037 0.0208 9047TIP3 H183715 7.012 10.786 9.726 1.0507 -0.2156 0.3862 9047TIP3 H283716 6.902 10.734 9.815 -0.4152 1.8429 -0.1478 9048TIP3 OH283717 8.168 10.598 3.974 -0.2607 -0.1167 0.1267 9048TIP3 H183718 8.164 10.503 3.988 -1.5081 -0.1064 -0.0367 9048TIP3 H283719 8.247 10.611 3.921 -0.0681 -1.0639 0.1619 9049TIP3 OH283720 10.669 2.236 1.602 0.0376 -0.1980 -0.1969 9049TIP3 H183721 10.587 2.286 1.591 -0.5590 -0.7794 1.3122 9049TIP3 H283722 10.676 2.183 1.523 -1.0087 -0.0701 -0.3905 9050TIP3 OH283723 0.154 7.464 10.894 -0.3309 -0.1263 -0.2660 9050TIP3 H183724 0.235 7.415 10.905 -1.5265 -1.8667 1.3867 9050TIP3 H283725 0.136 7.460 10.800 -0.3117 -2.8499 -0.2236 9051TIP3 OH283726 8.575 8.974 3.680 0.4029 0.3665 0.0205 9051TIP3 H183727 8.562 9.051 3.736 0.0584 -0.6371 1.3461 9051TIP3 H283728 8.640 8.921 3.726 1.4712 0.3650 -1.4293 9052TIP3 OH283729 4.447 6.909 11.823 -0.1118 0.3405 -0.3473 9052TIP3 H183730 4.411 6.941 11.906 0.2856 2.2715 -0.8823 9052TIP3 H283731 4.508 6.977 11.795 -1.5574 0.6699 -3.1120 9053TIP3 OH283732 1.720 7.445 1.440 0.0476 -0.1536 -0.1706 9053TIP3 H183733 1.714 7.357 1.402 -1.6201 -0.2008 0.1527 9053TIP3 H283734 1.673 7.439 1.523 3.0363 0.1226 1.6825 9054TIP3 OH283735 7.350 8.003 1.095 0.3590 -0.1786 -0.5271 9054TIP3 H183736 7.350 7.933 1.030 -0.4610 -0.7301 0.0443 9054TIP3 H283737 7.391 8.077 1.051 0.7139 -0.8424 -1.3351 9055TIP3 OH283738 9.886 7.316 11.082 0.1783 0.1935 -0.4233 9055TIP3 H183739 9.902 7.411 11.087 -0.1019 0.2506 -0.5710 9055TIP3 H283740 9.948 7.284 11.017 0.8414 0.1422 0.2212 9056TIP3 OH283741 3.297 8.777 12.186 -1.1337 -0.4877 -0.2620 9056TIP3 H183742 3.330 8.717 12.118 -0.0809 2.8119 -2.9095 9056TIP3 H283743 3.207 8.796 12.161 -0.2777 1.9376 -1.8130 9057TIP3 OH283744 5.293 6.069 8.624 0.1550 0.6124 -0.1762 9057TIP3 H183745 5.282 6.026 8.539 0.4276 1.8930 -0.8723 9057TIP3 H283746 5.374 6.031 8.660 0.0189 0.0432 -0.4570 9058TIP3 OH283747 10.032 1.402 9.848 -0.1835 0.1646 -0.2993 9058TIP3 H183748 10.037 1.307 9.862 1.4801 -0.1030 -2.2799 9058TIP3 H283749 10.050 1.440 9.934 2.0012 -1.3298 -0.0256 9059TIP3 OH283750 4.276 8.644 1.351 0.5640 0.8844 -0.4174 9059TIP3 H183751 4.252 8.656 1.259 -1.4401 -1.0314 -0.2591 9059TIP3 H283752 4.249 8.725 1.394 1.5725 1.8239 -1.4882 9060TIP3 OH283753 5.590 5.605 9.409 -0.8393 0.2651 -0.3893 9060TIP3 H183754 5.529 5.552 9.462 -1.8370 0.6400 -1.1431 9060TIP3 H283755 5.676 5.567 9.427 -1.3520 -0.5984 0.3138 9061TIP3 OH283756 5.808 7.792 0.351 -0.1696 -0.1281 0.9586 9061TIP3 H183757 5.743 7.813 0.283 -0.9964 -1.4546 1.2939 9061TIP3 H283758 5.831 7.877 0.389 -0.3264 0.5508 -0.4114 9062TIP3 OH283759 4.473 2.790 3.566 -0.2034 -0.3627 -0.8136 9062TIP3 H183760 4.534 2.768 3.497 -0.5005 -0.0009 -1.1974 9062TIP3 H283761 4.452 2.882 3.552 -0.6465 -0.4148 -0.5435 9063TIP3 OH283762 10.652 3.181 2.764 0.9156 -0.2716 0.2878 9063TIP3 H183763 10.571 3.231 2.759 -0.4463 -2.0818 2.5039 9063TIP3 H283764 10.716 3.244 2.798 0.0741 0.7702 0.0145 9064TIP3 OH283765 4.035 5.515 4.186 -0.0351 -0.4668 -0.1157 9064TIP3 H183766 4.013 5.422 4.191 -0.0354 -0.4288 0.8298 9064TIP3 H283767 4.129 5.517 4.167 0.1726 -0.6787 0.8409 9065TIP3 OH283768 4.341 8.798 3.913 0.1862 -0.2517 -0.3017 9065TIP3 H183769 4.372 8.870 3.968 0.2768 -1.1723 0.9045 9065TIP3 H283770 4.246 8.810 3.909 -0.0234 -1.0501 1.4204 9066TIP3 OH283771 8.320 2.496 2.313 -0.6443 0.2809 -0.1294 9066TIP3 H183772 8.344 2.573 2.262 0.2008 0.7128 0.8761 9066TIP3 H283773 8.403 2.453 2.332 -0.8968 0.2667 1.0522 9067TIP3 OH283774 0.034 0.422 1.896 -0.1148 0.2170 0.2007 9067TIP3 H183775 -0.055 0.454 1.908 -0.7489 -1.5929 0.6364 9067TIP3 H283776 0.040 0.345 1.953 2.7906 2.0829 2.7193 9068TIP3 OH283777 9.338 8.477 2.882 0.2370 -0.0054 0.0061 9068TIP3 H183778 9.261 8.521 2.846 -0.7419 -1.2082 0.5861 9068TIP3 H283779 9.307 8.391 2.910 2.0147 -0.9333 -0.6947 9069TIP3 OH283780 11.019 10.122 11.871 0.3652 -0.3463 -1.0360 9069TIP3 H183781 11.049 10.073 11.795 -0.9329 -0.1256 -1.7194 9069TIP3 H283782 10.950 10.179 11.838 0.7205 0.7728 0.0492 9070TIP3 OH283783 10.635 9.343 9.675 0.0501 -0.0724 -0.0404 9070TIP3 H183784 10.555 9.321 9.723 0.1399 0.6782 0.4602 9070TIP3 H283785 10.624 9.299 9.591 -1.4768 1.0175 -0.4683 9071TIP3 OH283786 2.865 1.172 11.245 -0.2477 -0.3251 0.1551 9071TIP3 H183787 2.811 1.180 11.167 -1.3498 -0.1850 0.9085 9071TIP3 H283788 2.948 1.212 11.221 0.6667 -3.1473 -2.0186 9072TIP3 OH283789 6.630 0.150 12.420 -0.0233 -0.1041 -0.3156 9072TIP3 H183790 6.706 0.205 12.437 0.6059 -1.5913 2.2787 9072TIP3 H283791 6.565 0.178 12.485 -2.1954 1.7678 -3.0480 9073TIP3 OH283792 3.976 4.764 10.980 -0.0370 0.1156 -0.3307 9073TIP3 H183793 3.976 4.849 11.023 1.3767 0.4315 -0.8787 9073TIP3 H283794 3.985 4.701 11.051 -2.8918 0.2603 0.2461 9074TIP3 OH283795 3.378 2.976 9.486 0.0061 -0.2763 0.3431 9074TIP3 H183796 3.299 3.029 9.498 0.0419 0.1039 -0.8886 9074TIP3 H283797 3.450 3.039 9.490 -0.0093 0.0089 -2.1046 9075TIP3 OH283798 3.032 4.802 1.656 -0.3318 0.4004 0.2490 9075TIP3 H183799 3.030 4.753 1.739 0.3510 -0.4047 -0.1906 9075TIP3 H283800 3.062 4.738 1.592 -1.2810 0.9049 -0.7154 9076TIP3 OH283801 6.279 6.653 10.849 0.6285 0.3549 -0.1829 9076TIP3 H183802 6.185 6.664 10.841 0.8129 2.0225 -0.4096 9076TIP3 H283803 6.303 6.593 10.778 -0.4326 -1.3983 0.8699 9077TIP3 OH283804 2.799 7.375 8.823 0.2501 0.8946 -0.5631 9077TIP3 H183805 2.765 7.287 8.805 1.8920 -0.1098 0.9829 9077TIP3 H283806 2.793 7.420 8.739 -3.8684 0.5298 -0.6722 9078TIP3 OH283807 1.975 3.239 3.139 -0.0308 -0.1102 0.4442 9078TIP3 H183808 1.986 3.293 3.061 -0.1328 -1.8363 -0.8424 9078TIP3 H283809 1.918 3.290 3.196 1.6180 2.0513 0.2860 9079TIP3 OH283810 1.520 0.203 0.229 0.0042 -0.5985 -0.4454 9079TIP3 H183811 1.507 0.211 0.135 -0.3224 1.6286 -0.2786 9079TIP3 H283812 1.433 0.213 0.267 0.3494 0.3464 0.1422 9080TIP3 OH283813 2.378 7.126 11.481 -0.1181 -0.3441 0.5982 9080TIP3 H183814 2.471 7.122 11.458 -0.7043 -1.9097 -1.8175 9080TIP3 H283815 2.340 7.186 11.418 -0.8274 0.0233 1.3542 9081TIP3 OH283816 5.910 3.105 8.330 -0.0117 0.2990 0.4804 9081TIP3 H183817 5.975 3.062 8.386 0.0284 0.3298 0.4575 9081TIP3 H283818 5.886 3.037 8.267 0.5339 0.5124 0.0382 9082TIP3 OH283819 3.205 8.930 2.268 -0.1645 -0.0028 -0.1546 9082TIP3 H183820 3.218 8.855 2.326 -0.8205 -0.9499 -1.1729 9082TIP3 H283821 3.131 8.905 2.213 0.0974 1.0713 -1.0478 9083TIP3 OH283822 1.268 7.958 1.041 0.1047 -0.2422 0.3275 9083TIP3 H183823 1.256 7.996 0.955 -1.1755 -0.8475 0.2204 9083TIP3 H283824 1.251 8.030 1.102 0.1549 -0.0342 0.0968 9084TIP3 OH283825 4.891 9.767 0.338 -0.0701 0.2005 -0.0231 9084TIP3 H183826 4.818 9.732 0.390 0.0850 -1.1465 -0.6516 9084TIP3 H283827 4.879 9.862 0.340 -1.3024 0.0521 0.6673 9085TIP3 OH283828 0.858 11.116 4.124 0.0285 1.1058 -0.9074 9085TIP3 H183829 0.887 11.040 4.175 -3.0962 0.6240 0.3796 9085TIP3 H283830 0.876 11.092 4.033 1.0231 -0.2635 -0.3897 9086TIP3 OH283831 1.405 6.375 1.170 0.0432 0.3696 -0.3831 9086TIP3 H183832 1.472 6.387 1.102 -1.6519 1.7712 -1.9165 9086TIP3 H283833 1.398 6.461 1.212 -0.7490 0.2243 -0.1946 9087TIP3 OH283834 3.744 5.895 3.472 -0.4189 0.0969 0.0783 9087TIP3 H183835 3.746 5.821 3.411 1.3601 -0.0359 0.2186 9087TIP3 H283836 3.822 5.882 3.527 -2.3145 -0.1751 2.8714 9088TIP3 OH283837 9.536 10.335 11.375 0.4139 -0.1548 -0.1624 9088TIP3 H183838 9.595 10.260 11.383 -0.1729 -0.8290 -1.6652 9088TIP3 H283839 9.448 10.297 11.377 0.0654 0.6629 0.5244 9089TIP3 OH283840 10.047 2.953 11.114 -0.1831 0.0685 -0.3254 9089TIP3 H183841 10.089 2.999 11.187 0.5960 -0.6537 -0.3015 9089TIP3 H283842 9.973 3.009 11.090 0.0245 0.7164 0.4908 9090TIP3 OH283843 1.929 3.735 11.425 0.0077 -0.2018 -0.0064 9090TIP3 H183844 1.866 3.684 11.373 0.6358 -1.2412 0.2357 9090TIP3 H283845 2.009 3.735 11.372 0.9199 -1.9694 1.2713 9091TIP3 OH283846 1.549 0.920 0.273 0.1594 0.4370 -0.6776 9091TIP3 H183847 1.474 0.966 0.236 -0.0686 -0.2173 -1.0430 9091TIP3 H283848 1.525 0.905 0.364 -0.1127 0.3104 -0.7704 9092TIP3 OH283849 5.239 9.199 3.889 -0.0943 -0.3559 -0.1512 9092TIP3 H183850 5.150 9.180 3.859 -0.7611 2.5071 -0.2576 9092TIP3 H283851 5.262 9.125 3.945 -2.7196 -0.9707 0.2160 9093TIP3 OH283852 10.342 0.612 1.096 -0.1501 -0.4193 -0.0525 9093TIP3 H183853 10.396 0.574 1.165 0.2932 0.4223 0.0832 9093TIP3 H283854 10.280 0.543 1.073 -0.6038 -0.5696 1.5002 9094TIP3 OH283855 6.470 4.344 8.654 0.7444 0.2195 0.3102 9094TIP3 H183856 6.478 4.424 8.602 -1.0384 -0.6068 -1.4234 9094TIP3 H283857 6.376 4.325 8.651 0.9114 -1.0284 2.1201 9095TIP3 OH283858 5.469 10.164 4.941 0.0032 0.0358 0.2100 9095TIP3 H183859 5.523 10.225 4.990 0.7260 0.2749 -0.8537 9095TIP3 H283860 5.384 10.168 4.984 0.2176 1.2922 0.5660 9096TIP3 OH283861 3.043 3.213 11.396 -0.6600 0.5576 -0.0102 9096TIP3 H183862 3.059 3.288 11.453 2.3871 -1.0174 1.4843 9096TIP3 H283863 3.105 3.224 11.323 -0.3900 -0.2906 0.0730 9097TIP3 OH283864 2.432 8.220 10.512 -0.1751 -1.0402 -0.2201 9097TIP3 H183865 2.514 8.174 10.528 -0.2834 -1.8000 -1.7319 9097TIP3 H283866 2.363 8.158 10.539 -0.3024 -1.4957 -1.5504 9098TIP3 OH283867 4.283 6.783 9.731 0.0360 0.8277 -0.3753 9098TIP3 H183868 4.286 6.811 9.639 -0.6098 -0.9120 -0.9742 9098TIP3 H283869 4.191 6.793 9.755 0.4407 2.6798 0.6035 9099TIP3 OH283870 1.691 2.715 3.285 -0.2514 -0.2257 0.6491 9099TIP3 H183871 1.631 2.686 3.353 -1.1882 -0.0185 -0.0782 9099TIP3 H283872 1.658 2.676 3.204 0.0691 0.5997 0.1000 9100TIP3 OH283873 7.838 3.344 11.977 -0.1779 -0.3487 -0.0680 9100TIP3 H183874 7.844 3.248 11.975 2.8763 -0.2711 -2.4130 9100TIP3 H283875 7.840 3.370 11.884 1.0678 2.0156 0.5378 9101TIP3 OH283876 6.847 9.608 12.161 -0.2662 0.5130 -0.0629 9101TIP3 H183877 6.877 9.542 12.223 -1.0225 1.0912 0.9555 9101TIP3 H283878 6.914 9.609 12.093 0.4475 -0.3351 0.5959 9102TIP3 OH283879 8.234 1.002 11.321 0.4434 0.0908 0.0892 9102TIP3 H183880 8.299 0.940 11.290 0.6663 0.6903 -0.6566 9102TIP3 H283881 8.194 0.959 11.397 1.0710 -0.6622 -0.0006 9103TIP3 OH283882 3.249 6.498 1.029 -0.0179 0.4903 -0.0923 9103TIP3 H183883 3.343 6.509 1.039 0.0276 0.8736 -0.9223 9103TIP3 H283884 3.211 6.576 1.071 0.0377 0.4590 0.0175 9104TIP3 OH283885 10.845 5.899 11.685 -0.6191 -0.0695 0.3207 9104TIP3 H183886 10.778 5.856 11.631 -1.1681 1.3759 -0.1857 9104TIP3 H283887 10.804 5.909 11.770 -1.9985 2.7907 -0.5431 9105TIP3 OH283888 9.202 10.434 0.908 0.5585 -1.0198 0.2192 9105TIP3 H183889 9.217 10.507 0.848 -0.5424 -0.7661 0.2339 9105TIP3 H283890 9.282 10.429 0.960 0.9382 -0.3021 -0.2745 9106TIP3 OH283891 1.566 7.451 10.806 -0.4499 0.3712 0.6789 9106TIP3 H183892 1.553 7.519 10.872 0.4296 -0.8479 2.1905 9106TIP3 H283893 1.570 7.370 10.856 -0.0095 -0.6465 -0.9229 9107TIP3 OH283894 10.550 1.815 11.591 -0.2314 0.0535 0.2423 9107TIP3 H183895 10.608 1.870 11.537 2.3102 -2.2108 0.4674 9107TIP3 H283896 10.560 1.850 11.680 0.0925 0.2128 0.1459 9108TIP3 OH283897 4.332 6.052 2.883 -0.1444 -0.1146 0.1786 9108TIP3 H183898 4.360 5.982 2.943 -0.3284 -1.1531 -0.9010 9108TIP3 H283899 4.410 6.106 2.872 0.1037 -0.3349 0.7640 9109TIP3 OH283900 3.757 1.086 1.625 -0.1085 -0.2447 0.0248 9109TIP3 H183901 3.719 1.135 1.552 -0.4008 -0.2917 0.1475 9109TIP3 H283902 3.790 1.153 1.684 -0.2980 -0.1997 0.0793 9110TIP3 OH283903 1.407 11.059 1.013 -0.1871 0.0144 0.0242 9110TIP3 H183904 1.432 10.985 1.069 -0.1570 0.0927 0.1151 9110TIP3 H283905 1.339 11.104 1.063 -1.4889 -0.9562 -0.7974 9111TIP3 OH283906 2.297 4.133 0.739 0.0037 0.5412 -0.0140 9111TIP3 H183907 2.306 4.220 0.701 1.2172 -0.4086 -2.0225 9111TIP3 H283908 2.209 4.132 0.777 -1.9646 1.1478 -4.0675 9112TIP3 OH283909 11.789 8.411 9.740 0.0772 0.2867 -0.3905 9112TIP3 H183910 11.759 8.464 9.814 1.2742 0.5585 -0.0781 9112TIP3 H283911 11.867 8.457 9.707 0.7720 -0.9385 -0.5133 9113TIP3 OH283912 6.664 7.070 11.076 0.2861 0.1421 -0.6875 9113TIP3 H183913 6.743 7.120 11.096 1.6941 -1.6581 -1.4464 9113TIP3 H283914 6.697 6.991 11.033 -1.8998 -0.9584 -0.4407 9114TIP3 OH283915 2.472 2.738 10.370 0.5404 0.1088 -0.1988 9114TIP3 H183916 2.464 2.780 10.456 1.6430 -1.9505 1.0146 9114TIP3 H283917 2.395 2.682 10.364 1.7395 -1.7747 0.7549 9115TIP3 OH283918 5.320 4.157 10.316 0.0062 -0.0678 -0.0480 9115TIP3 H183919 5.332 4.195 10.403 2.2308 -1.6867 0.4286 9115TIP3 H283920 5.286 4.230 10.263 0.8859 1.6307 1.5953 9116TIP3 OH283921 1.627 0.711 11.417 -0.5302 -0.5918 -0.0814 9116TIP3 H183922 1.620 0.619 11.390 -0.8508 -0.2831 -1.1048 9116TIP3 H283923 1.587 0.760 11.345 0.0643 0.3829 0.2323 9117TIP3 OH283924 3.408 8.716 1.880 -0.3111 -0.1862 0.7869 9117TIP3 H183925 3.390 8.719 1.974 1.2779 0.2388 1.1043 9117TIP3 H283926 3.331 8.674 1.842 -1.6289 0.9676 2.0918 9118TIP3 OH283927 4.365 5.140 11.890 -0.4093 -0.4067 -0.0552 9118TIP3 H183928 4.354 5.046 11.880 0.9094 -0.5953 0.1438 9118TIP3 H283929 4.347 5.176 11.803 -0.9058 -0.8324 -0.1329 9119TIP3 OH283930 4.005 4.414 4.016 -0.7164 -0.0055 0.0070 9119TIP3 H183931 4.033 4.500 4.046 -1.4144 -0.2329 1.3747 9119TIP3 H283932 3.959 4.431 3.933 -2.9364 1.2732 1.4197 9120TIP3 OH283933 3.487 4.322 2.690 0.3356 0.0309 0.1017 9120TIP3 H183934 3.574 4.348 2.658 0.1387 -1.3846 -1.6830 9120TIP3 H283935 3.431 4.396 2.668 1.2254 1.4811 2.3130 9121TIP3 OH283936 10.960 8.036 9.620 -0.2996 0.3084 0.1041 9121TIP3 H183937 11.038 8.002 9.577 0.7161 1.5624 0.9033 9121TIP3 H283938 10.915 7.958 9.652 -0.1612 -0.5258 -1.6034 9122TIP3 OH283939 5.517 6.284 13.072 0.0145 -0.1076 -0.2843 9122TIP3 H183940 5.552 6.362 13.117 1.5225 -0.1815 -1.2650 9122TIP3 H283941 5.556 6.288 12.985 -2.7746 -0.0101 -1.6344 9123TIP3 OH283942 1.729 2.585 11.021 -0.0159 0.0017 -0.5224 9123TIP3 H183943 1.761 2.617 10.936 0.6073 0.1774 -0.2300 9123TIP3 H283944 1.786 2.628 11.085 0.9005 -1.7506 -0.1105 9124TIP3 OH283945 9.465 1.684 10.814 0.7364 -0.6698 -0.2083 9124TIP3 H183946 9.398 1.711 10.877 1.6515 -0.0338 0.5185 9124TIP3 H283947 9.445 1.592 10.795 -0.6557 -0.3455 -0.4226 9125TIP3 OH283948 10.722 6.452 9.291 -0.5087 0.0988 -0.1541 9125TIP3 H183949 10.659 6.494 9.233 0.4692 1.1567 -0.4783 9125TIP3 H283950 10.739 6.516 9.359 -0.6185 -0.6191 0.5683 9126TIP3 OH283951 10.450 8.808 2.829 0.5790 -0.1165 -0.0843 9126TIP3 H183952 10.451 8.723 2.871 2.8954 -0.7807 -1.3467 9126TIP3 H283953 10.404 8.793 2.746 2.0157 -0.4730 -0.8478 9127TIP3 OH283954 5.597 0.411 7.953 0.4386 -0.5159 0.8138 9127TIP3 H183955 5.593 0.448 7.865 0.8387 -0.7415 0.7001 9127TIP3 H283956 5.628 0.483 8.008 -0.2507 -0.2417 0.8507 9128TIP3 OH283957 11.788 7.944 3.171 -0.1759 -0.3990 -0.2415 9128TIP3 H183958 11.814 7.857 3.203 -0.4591 1.0371 4.8374 9128TIP3 H283959 11.692 7.942 3.173 -0.2406 0.7088 2.8357 9129TIP3 OH283960 5.261 6.259 9.815 -0.8144 -0.1707 -0.2955 9129TIP3 H183961 5.259 6.200 9.739 -0.0281 -0.3147 -0.2132 9129TIP3 H283962 5.236 6.344 9.780 1.0902 0.1250 -1.0711 9130TIP3 OH283963 9.254 6.400 8.489 -0.4698 0.0509 0.2820 9130TIP3 H183964 9.340 6.392 8.530 -0.6163 1.6393 0.9813 9130TIP3 H283965 9.271 6.439 8.404 -0.1140 -3.6990 -1.5736 9131TIP3 OH283966 8.136 4.631 9.405 -0.0408 0.1621 -0.0603 9131TIP3 H183967 8.152 4.682 9.326 1.1719 -0.1615 -0.0396 9131TIP3 H283968 8.128 4.697 9.474 0.3423 0.3814 -0.2220 9132TIP3 OH283969 1.845 6.783 10.427 -0.7196 -0.2346 0.5425 9132TIP3 H183970 1.910 6.803 10.494 0.9991 0.6009 -1.2954 9132TIP3 H283971 1.867 6.695 10.396 -2.5223 -1.3233 2.1129 9133TIP3 OH283972 3.731 2.611 3.522 0.4607 0.0616 -0.2923 9133TIP3 H183973 3.672 2.672 3.477 1.7422 0.1903 -1.8812 9133TIP3 H283974 3.777 2.665 3.587 -1.6093 -0.1835 1.5067 9134TIP3 OH283975 3.566 7.618 10.483 -0.3353 -0.1023 0.2129 9134TIP3 H183976 3.554 7.685 10.550 -0.0856 -1.0345 1.2093 9134TIP3 H283977 3.562 7.535 10.530 -2.2216 -0.8838 -1.2158 9135TIP3 OH283978 5.013 5.746 3.086 -0.0023 0.3276 -0.4438 9135TIP3 H183979 4.936 5.690 3.099 0.9347 -0.9732 -0.3049 9135TIP3 H283980 4.977 5.830 3.058 -1.4077 -0.7737 -2.1226 9136TIP3 OH283981 11.237 3.467 11.798 0.2687 0.0470 0.1754 9136TIP3 H183982 11.224 3.548 11.750 1.2914 -0.3570 -0.8052 9136TIP3 H283983 11.210 3.398 11.738 0.2533 -0.3985 0.6789 9137TIP3 OH283984 1.217 8.932 3.808 -0.2557 -0.1370 -0.1523 9137TIP3 H183985 1.171 8.981 3.740 1.4036 -0.3993 -1.5452 9137TIP3 H283986 1.163 8.854 3.822 -0.2391 -0.4829 -1.8025 9138TIP3 OH283987 4.043 10.311 9.687 -0.0913 -0.0429 0.0126 9138TIP3 H183988 4.099 10.335 9.613 -1.3290 0.0858 -0.9174 9138TIP3 H283989 4.100 10.258 9.744 1.3253 1.1176 -0.2505 9139TIP3 OH283990 9.682 10.877 3.768 -0.0351 -0.8858 -0.6337 9139TIP3 H183991 9.661 10.937 3.695 0.8325 -0.0857 -0.2434 9139TIP3 H283992 9.707 10.935 3.840 -0.9319 -1.6690 0.3364 9140TIP3 OH283993 6.252 9.019 12.196 0.7099 0.2648 0.6643 9140TIP3 H183994 6.273 9.093 12.253 -0.5854 0.6071 0.7379 9140TIP3 H283995 6.196 8.963 12.250 0.5339 -0.0541 0.1542 9141TIP3 OH283996 2.466 2.671 12.390 -0.4115 0.2125 -0.4844 9141TIP3 H183997 2.398 2.665 12.323 -1.5726 0.3474 0.6327 9141TIP3 H283998 2.491 2.580 12.408 -1.0805 0.0922 -0.1448 9142TIP3 OH283999 5.472 10.043 11.530 0.0076 -0.1069 -0.6489 9142TIP3 H184000 5.427 10.124 11.504 1.9557 0.3466 -2.9540 9142TIP3 H284001 5.407 9.974 11.513 -1.0129 0.7982 -0.5368 9143TIP3 OH284002 4.427 5.346 12.866 0.2456 -0.1118 -0.1975 9143TIP3 H184003 4.340 5.363 12.828 1.3955 0.4274 -2.7940 9143TIP3 H284004 4.420 5.259 12.905 -1.6465 0.2273 0.3228 9144TIP3 OH284005 7.589 7.764 0.226 0.1934 0.3657 -0.3723 9144TIP3 H184006 7.532 7.817 0.282 1.4363 1.0865 0.2546 9144TIP3 H284007 7.586 7.677 0.266 2.1943 1.1885 1.7981 9145TIP3 OH284008 5.072 1.660 8.899 -0.0920 0.3134 0.0720 9145TIP3 H184009 5.077 1.566 8.881 -0.5930 0.1246 0.8613 9145TIP3 H284010 4.980 1.682 8.885 -0.3050 0.3479 1.4090 9146TIP3 OH284011 7.877 4.820 12.823 -0.1161 0.1020 -0.0371 9146TIP3 H184012 7.950 4.861 12.777 -0.5037 1.1555 0.2480 9146TIP3 H284013 7.871 4.732 12.786 1.4341 -0.0844 0.0936 9147TIP3 OH284014 0.294 10.549 4.065 0.0892 -0.0744 -0.5131 9147TIP3 H184015 0.307 10.621 4.127 -1.3657 -1.0739 1.0208 9147TIP3 H284016 0.320 10.586 3.980 1.2090 1.6361 0.5061 9148TIP3 OH284017 7.933 11.687 8.454 0.6566 0.2024 0.4082 9148TIP3 H184018 7.874 11.758 8.431 0.0789 0.4428 2.3869 9148TIP3 H284019 8.017 11.712 8.417 0.2717 1.5262 0.3794 9149TIP3 OH284020 11.571 0.737 11.221 0.5476 -0.1471 -0.3412 9149TIP3 H184021 11.524 0.679 11.161 -1.8513 2.6040 -1.3997 9149TIP3 H284022 11.537 0.714 11.307 0.4872 -1.0361 -0.5872 9150TIP3 OH284023 9.681 8.328 3.751 0.1217 -0.2780 -0.6202 9150TIP3 H184024 9.676 8.401 3.812 1.3303 0.4136 -1.3102 9150TIP3 H284025 9.760 8.281 3.777 0.1077 -0.5384 -1.0342 9151TIP3 OH284026 4.974 8.951 8.901 -0.4455 -0.3639 0.2322 9151TIP3 H184027 4.881 8.930 8.913 -0.4829 0.2226 1.0518 9151TIP3 H284028 5.017 8.916 8.979 0.5537 -3.4880 -1.5182 9152TIP3 OH284029 0.365 3.841 0.334 0.1741 -0.0711 0.1330 9152TIP3 H184030 0.446 3.857 0.383 1.2525 -0.2080 -1.5095 9152TIP3 H284031 0.321 3.771 0.382 2.9336 -2.7690 -0.9253 9153TIP3 OH284032 9.781 9.529 11.821 0.3296 0.4619 -0.0186 9153TIP3 H184033 9.832 9.450 11.839 -0.2547 0.3646 1.3121 9153TIP3 H284034 9.697 9.515 11.866 -0.2400 1.3211 -0.7772 9154TIP3 OH284035 7.325 2.365 0.435 0.2233 0.0820 -0.0144 9154TIP3 H184036 7.286 2.448 0.407 -0.1389 -0.3713 -0.8685 9154TIP3 H284037 7.326 2.311 0.357 1.0014 -0.5250 0.3989 9155TIP3 OH284038 4.806 10.444 11.723 -0.1412 0.5015 -0.0699 9155TIP3 H184039 4.744 10.382 11.684 -0.3954 0.9310 -0.3613 9155TIP3 H284040 4.763 10.475 11.802 -0.7024 1.4561 -0.7196 9156TIP3 OH284041 0.905 3.271 9.960 -0.1632 -0.3358 -0.0965 9156TIP3 H184042 0.935 3.260 9.870 -2.9447 -0.3417 -1.1089 9156TIP3 H284043 0.942 3.355 9.987 -0.0311 0.1027 -1.5745 9157TIP3 OH284044 3.820 3.177 9.924 0.2934 -0.4163 -0.1246 9157TIP3 H184045 3.738 3.224 9.910 0.2660 -0.9285 -2.0207 9157TIP3 H284046 3.882 3.217 9.863 2.3278 1.7731 3.1030 9158TIP3 OH284047 5.394 11.601 1.282 -0.1201 -0.4182 0.1398 9158TIP3 H184048 5.455 11.528 1.271 0.8612 0.4360 -0.2687 9158TIP3 H284049 5.390 11.641 1.195 0.6825 1.0150 0.7358 9159TIP3 OH284050 9.171 9.085 3.027 0.1596 -0.0731 -0.1575 9159TIP3 H184051 9.219 9.032 3.091 -0.4869 0.1116 0.4831 9159TIP3 H284052 9.230 9.158 3.007 0.2652 -0.0071 0.3960 9160TIP3 OH284053 3.726 1.902 12.877 0.3288 0.0222 0.2226 9160TIP3 H184054 3.725 1.997 12.891 -1.6141 0.3583 -1.7303 9160TIP3 H284055 3.806 1.885 12.828 0.6468 0.6423 0.5141 9161TIP3 OH284056 11.445 9.773 9.474 0.8467 -0.0330 -0.0228 9161TIP3 H184057 11.488 9.702 9.522 -0.8678 -1.1000 0.0217 9161TIP3 H284058 11.469 9.757 9.382 0.5341 -0.6287 -0.0045 9162TIP3 OH284059 4.626 1.854 11.927 -0.3555 0.5633 -0.0210 9162TIP3 H184060 4.720 1.834 11.919 -0.5317 -0.1424 -0.4020 9162TIP3 H284061 4.584 1.792 11.867 -1.0173 1.3096 -0.3289 9163TIP3 OH284062 3.635 3.200 11.192 -0.3285 0.0086 -0.6127 9163TIP3 H184063 3.580 3.123 11.179 -0.3001 -0.0933 -0.1426 9163TIP3 H284064 3.721 3.165 11.213 -0.7430 0.1247 1.5214 9164TIP3 OH284065 9.337 5.452 11.920 -0.1645 0.7091 0.1904 9164TIP3 H184066 9.281 5.381 11.890 0.4718 -0.3956 1.5437 9164TIP3 H284067 9.277 5.524 11.939 -0.9433 0.1058 0.0524 9165TIP3 OH284068 11.072 5.419 10.425 0.7534 -0.5432 0.0711 9165TIP3 H184069 11.050 5.327 10.412 1.1334 -0.7750 0.9725 9165TIP3 H284070 10.991 5.459 10.455 -0.8535 0.5158 -4.8095 9166TIP3 OH284071 10.920 4.962 1.418 -0.3559 -0.7336 0.5720 9166TIP3 H184072 10.978 4.890 1.392 -0.1437 0.1446 -1.6205 9166TIP3 H284073 10.832 4.927 1.408 -0.2561 -0.6789 -0.6145 9167TIP3 OH284074 5.598 7.822 11.796 0.4624 -0.1040 -0.5045 9167TIP3 H184075 5.613 7.828 11.702 -0.9941 0.3347 -0.7327 9167TIP3 H284076 5.504 7.837 11.806 1.0140 2.8440 1.2823 9168TIP3 OH284077 7.302 3.147 3.008 0.2178 0.1978 0.2104 9168TIP3 H184078 7.316 3.139 3.102 0.8822 -1.4894 0.0010 9168TIP3 H284079 7.240 3.078 2.987 1.6779 -0.8432 -0.8779 9169TIP3 OH284080 1.125 8.742 1.638 0.1602 0.0672 0.0234 9169TIP3 H184081 1.033 8.729 1.618 0.4342 -0.1847 -1.1139 9169TIP3 H284082 1.171 8.675 1.589 1.0434 0.9408 -0.3830 9170TIP3 OH284083 8.863 7.810 11.121 -0.3648 -0.1328 0.3335 9170TIP3 H184084 8.824 7.768 11.044 0.4699 1.3114 -0.9531 9170TIP3 H284085 8.827 7.763 11.196 -0.6746 -2.0520 -0.9526 9171TIP3 OH284086 5.964 10.728 10.505 -0.1903 -0.0155 -0.2676 9171TIP3 H184087 6.027 10.793 10.473 -0.9808 1.2858 0.7427 9171TIP3 H284088 5.878 10.762 10.478 -0.6700 -0.2700 0.9010 9172TIP3 OH284089 10.870 4.327 1.421 -0.1309 0.0611 0.5077 9172TIP3 H184090 10.818 4.257 1.462 -0.8918 1.0855 1.3757 9172TIP3 H284091 10.820 4.406 1.440 0.6034 0.8189 -0.6425 9173TIP3 OH284092 9.144 9.041 1.099 -0.1336 -0.0534 0.1798 9173TIP3 H184093 9.075 9.076 1.042 1.1192 -0.1158 -1.4517 9173TIP3 H284094 9.150 8.949 1.075 1.3463 0.2230 -0.6268 9174TIP3 OH284095 5.130 5.402 5.195 0.6039 -0.1217 0.7382 9174TIP3 H184096 5.096 5.357 5.272 1.4375 -1.7266 0.2083 9174TIP3 H284097 5.071 5.476 5.182 0.2223 -0.0339 2.6822 9175TIP3 OH284098 4.198 6.990 12.082 -0.1649 -0.0488 0.4190 9175TIP3 H184099 4.190 6.971 11.988 -1.2802 -1.7242 0.8074 9175TIP3 H284100 4.130 7.055 12.099 -0.3545 -0.1823 0.1759 9176TIP3 OH284101 10.291 9.303 9.620 -0.2581 0.5144 0.0991 9176TIP3 H184102 10.297 9.324 9.713 -0.8131 -0.4868 0.3733 9176TIP3 H284103 10.242 9.376 9.582 -1.7731 -0.0231 0.9473 9177TIP3 OH284104 9.060 0.464 3.963 0.2562 -0.0803 -0.1537 9177TIP3 H184105 8.989 0.519 3.995 0.8545 0.1441 0.8659 9177TIP3 H284106 9.035 0.376 3.989 0.2620 -0.0205 0.0647 9178TIP3 OH284107 1.688 8.229 2.769 0.2702 0.0627 0.0246 9178TIP3 H184108 1.611 8.175 2.751 -1.0151 1.9625 -0.3773 9178TIP3 H284109 1.739 8.226 2.688 -1.3136 1.8322 -1.1090 9179TIP3 OH284110 6.790 3.941 11.219 -1.0543 0.1504 0.7730 9179TIP3 H184111 6.726 3.927 11.150 0.2323 1.6201 -0.8237 9179TIP3 H284112 6.870 3.967 11.173 1.1501 -2.8321 2.5611 9180TIP3 OH284113 3.948 9.377 3.974 -0.0982 -0.2147 -1.1515 9180TIP3 H184114 3.910 9.376 4.062 0.7699 0.7890 -0.7429 9180TIP3 H284115 3.898 9.311 3.925 -1.5276 0.2108 -0.3063 9181TIP3 OH284116 6.860 1.377 10.551 -0.7085 -0.3324 0.7376 9181TIP3 H184117 6.950 1.391 10.524 -0.7686 -1.1024 0.0806 9181TIP3 H284118 6.818 1.339 10.473 -1.3725 -0.8045 1.3164 9182TIP3 OH284119 7.022 2.986 9.523 0.0454 -0.3059 0.0187 9182TIP3 H184120 7.033 2.913 9.584 0.2161 0.0187 0.3800 9182TIP3 H284121 7.097 2.981 9.464 0.2825 -0.1712 0.3088 9183TIP3 OH284122 10.499 0.743 2.950 -0.3799 0.0330 -0.1584 9183TIP3 H184123 10.570 0.788 2.904 0.2884 -1.2859 -0.4601 9183TIP3 H284124 10.526 0.742 3.042 -0.0122 -0.4229 -0.2662 9184TIP3 OH284125 8.789 5.101 0.888 -0.1649 -0.3444 0.3430 9184TIP3 H184126 8.812 5.184 0.845 -1.4486 -0.8953 -1.5408 9184TIP3 H284127 8.866 5.045 0.875 0.1191 0.0533 0.2803 9185TIP3 OH284128 4.500 8.347 3.095 -0.0308 -0.8207 -0.1333 9185TIP3 H184129 4.563 8.283 3.128 0.8892 -0.2587 -0.7635 9185TIP3 H284130 4.550 8.429 3.089 -0.9147 -0.2786 -0.3253 9186TIP3 OH284131 11.687 11.670 10.602 -0.1032 -0.8624 -0.5542 9186TIP3 H184132 11.683 11.616 10.523 0.3017 3.5803 -4.0323 9186TIP3 H284133 11.781 11.674 10.622 -0.1251 -1.3540 -0.3438 9187TIP3 OH284134 8.760 10.894 2.488 0.6206 0.4607 0.8027 9187TIP3 H184135 8.755 10.978 2.533 -3.8150 0.2729 1.1912 9187TIP3 H284136 8.708 10.906 2.408 -0.6907 -1.9579 1.1735 9188TIP3 OH284137 1.457 10.516 12.644 0.9397 0.1726 -0.2416 9188TIP3 H184138 1.420 10.508 12.732 0.4004 3.1153 -0.0825 9188TIP3 H284139 1.542 10.558 12.658 2.0847 -1.7513 -1.0057 9189TIP3 OH284140 5.278 8.956 11.175 0.3773 0.3346 0.2545 9189TIP3 H184141 5.209 9.018 11.150 -1.0470 -1.8391 -1.6688 9189TIP3 H284142 5.357 8.987 11.131 -0.9899 -0.6975 -3.2778 9190TIP3 OH284143 0.738 11.330 12.540 -0.2123 -0.2748 0.0890 9190TIP3 H184144 0.743 11.285 12.624 -2.2845 -3.2343 -1.2218 9190TIP3 H284145 0.651 11.369 12.538 -0.0168 0.1574 -0.5350 9191TIP3 OH284146 6.301 7.229 1.019 -0.7806 -0.2338 -0.2423 9191TIP3 H184147 6.253 7.167 1.074 -1.6801 1.2296 0.7046 9191TIP3 H284148 6.233 7.272 0.967 -0.1120 -0.4171 -1.2857 9192TIP3 OH284149 0.810 6.284 11.437 -0.1539 -0.1768 -0.1520 9192TIP3 H184150 0.824 6.203 11.389 1.5476 -0.4930 0.7946 9192TIP3 H284151 0.757 6.259 11.513 -1.7644 0.0968 -1.1375 9193TIP3 OH284152 3.996 7.136 0.951 -0.5235 -0.4311 0.4948 9193TIP3 H184153 3.936 7.150 1.024 -0.2372 -1.8035 1.0199 9193TIP3 H284154 3.961 7.060 0.905 -1.2818 1.0041 -1.4521 9194TIP3 OH284155 5.042 5.294 10.501 -0.2937 -0.6883 -0.6163 9194TIP3 H184156 5.057 5.294 10.596 0.3426 1.9359 -0.6427 9194TIP3 H284157 5.126 5.267 10.464 0.2721 0.7995 -0.4615 9195TIP3 OH284158 7.044 2.557 9.381 -0.2249 -0.3794 0.3597 9195TIP3 H184159 7.065 2.464 9.390 -0.7722 -0.7602 -1.7527 9195TIP3 H284160 6.985 2.575 9.455 -2.4382 -2.4811 -0.7254 9196TIP3 OH284161 1.043 10.765 3.481 0.1416 -0.4130 -0.1969 9196TIP3 H184162 1.028 10.779 3.387 0.8490 1.1134 -0.1189 9196TIP3 H284163 1.107 10.695 3.486 0.1378 -0.4651 -0.8548 9197TIP3 OH284164 5.635 5.150 4.363 0.3841 0.4450 0.3845 9197TIP3 H184165 5.549 5.132 4.401 0.7277 -2.1080 0.1569 9197TIP3 H284166 5.638 5.245 4.355 -1.1856 0.8662 3.2275 9198TIP3 OH284167 3.288 6.796 0.488 -0.1384 -0.3134 0.1045 9198TIP3 H184168 3.209 6.810 0.540 -0.2657 -1.5884 0.3049 9198TIP3 H284169 3.274 6.710 0.447 -0.5644 1.1144 -3.0038 9199TIP3 OH284170 7.823 8.160 12.086 -0.4249 0.1149 0.3612 9199TIP3 H184171 7.872 8.186 12.164 0.4027 -0.7405 0.1474 9199TIP3 H284172 7.891 8.132 12.024 -1.1056 0.2515 -0.4644 9200TIP3 OH284173 7.708 4.922 1.614 -0.1374 -0.1008 0.6913 9200TIP3 H184174 7.675 4.835 1.592 0.9088 -0.0573 -1.2759 9200TIP3 H284175 7.730 4.962 1.529 -2.4268 2.8771 1.2967 9201TIP3 OH284176 6.072 8.858 3.428 0.7189 -0.6019 0.0481 9201TIP3 H184177 6.123 8.812 3.495 1.1185 -1.4974 -0.8428 9201TIP3 H284178 6.136 8.914 3.384 0.6881 -0.8610 -0.3229 9202TIP3 OH284179 1.160 9.116 0.064 -0.1549 0.2292 -0.0117 9202TIP3 H184180 1.214 9.040 0.086 0.9325 0.5349 -1.4595 9202TIP3 H284181 1.151 9.113 -0.031 -1.8894 0.7545 0.0973 9203TIP3 OH284182 1.790 2.755 10.681 -0.1863 -0.5040 0.2701 9203TIP3 H184183 1.870 2.728 10.635 -1.1452 -0.9722 -1.1887 9203TIP3 H284184 1.821 2.812 10.751 1.2823 1.2334 -1.6717 9204TIP3 OH284185 9.860 8.980 3.647 0.1349 0.1872 -0.0618 9204TIP3 H184186 9.954 8.997 3.651 -0.1000 1.6598 -0.0360 9204TIP3 H284187 9.833 9.014 3.562 -0.6930 1.7148 0.7650 9205TIP3 OH284188 3.109 2.458 9.112 -0.0879 -0.3823 0.2012 9205TIP3 H184189 3.153 2.493 9.190 0.1452 1.6991 -0.8196 9205TIP3 H284190 3.180 2.442 9.050 -0.5366 1.3124 -0.8112 9206TIP3 OH284191 9.281 6.017 1.363 -0.0986 0.1680 -0.4400 9206TIP3 H184192 9.314 5.962 1.434 -1.4337 -1.0715 -0.7363 9206TIP3 H284193 9.354 6.024 1.301 -0.1303 -1.9366 -0.7643 9207TIP3 OH284194 11.329 9.953 0.523 -0.0964 0.2260 0.1096 9207TIP3 H184195 11.411 10.002 0.514 -0.5292 0.6377 -2.3255 9207TIP3 H284196 11.272 10.011 0.573 -0.0106 1.4942 -1.2044 9208TIP3 OH284197 6.477 0.478 11.049 0.6801 -0.0621 -0.1133 9208TIP3 H184198 6.457 0.431 11.130 -0.1670 1.0600 0.3580 9208TIP3 H284199 6.571 0.495 11.054 0.6566 -0.0924 0.5952 9209TIP3 OH284200 9.187 0.844 9.932 0.8018 0.3138 0.0152 9209TIP3 H184201 9.148 0.873 10.015 2.9109 0.4024 1.0345 9209TIP3 H284202 9.139 0.765 9.909 -0.0254 0.4567 1.1658 9210TIP3 OH284203 3.972 11.546 10.740 -0.2759 -0.0310 -0.4000 9210TIP3 H184204 3.882 11.575 10.754 -0.7747 -0.8960 -1.6182 9210TIP3 H284205 4.025 11.625 10.750 -1.0209 0.2824 1.4781 9211TIP3 OH284206 1.590 9.668 3.463 0.5350 0.5572 0.0296 9211TIP3 H184207 1.661 9.731 3.473 0.7347 0.5117 -0.9493 9211TIP3 H284208 1.576 9.633 3.551 0.9023 1.4458 0.4480 9212TIP3 OH284209 8.857 0.499 1.889 0.0514 -0.5468 -0.0309 9212TIP3 H184210 8.814 0.447 1.956 -0.5156 -0.3849 -0.2556 9212TIP3 H284211 8.948 0.506 1.917 -0.4631 0.7478 1.4895 9213TIP3 OH284212 3.203 8.020 11.069 -0.3651 -0.6136 -0.2322 9213TIP3 H184213 3.248 7.967 11.135 -0.4456 0.9807 1.1558 9213TIP3 H284214 3.249 7.999 10.987 -0.1927 -2.5430 0.3142 9214TIP3 OH284215 9.138 6.310 2.666 -0.4840 0.1736 0.2060 9214TIP3 H184216 9.221 6.321 2.621 -1.0361 0.5225 -0.7535 9214TIP3 H284217 9.072 6.312 2.597 -1.3206 0.3140 0.9815 9215TIP3 OH284218 5.315 1.959 2.384 -0.3136 0.6312 0.2420 9215TIP3 H184219 5.379 1.947 2.454 0.6046 1.7847 -0.3649 9215TIP3 H284220 5.247 2.013 2.422 -0.5640 0.0366 0.6627 9216TIP3 OH284221 0.881 4.401 11.020 0.3789 0.0340 0.4356 9216TIP3 H184222 0.840 4.427 10.937 0.8618 -0.3407 0.0730 9216TIP3 H284223 0.823 4.436 11.088 0.5003 1.2256 -0.0401 9217TIP3 OH284224 10.900 0.017 3.975 0.1443 0.4219 -0.5807 9217TIP3 H184225 10.816 0.003 4.019 0.5513 2.1559 0.9024 9217TIP3 H284226 10.964 0.025 4.047 1.1159 1.7537 -1.5300 9218TIP3 OH284227 6.371 9.688 9.267 -0.1427 -0.0292 -0.5025 9218TIP3 H184228 6.440 9.623 9.250 -1.2972 -1.6143 0.6454 9218TIP3 H284229 6.296 9.658 9.216 -0.3287 1.1197 -0.9368 9219TIP3 OH284230 0.531 8.778 9.048 -0.2759 -1.0084 -0.5277 9219TIP3 H184231 0.443 8.746 9.068 -1.7398 1.3206 -2.5828 9219TIP3 H284232 0.541 8.855 9.103 -0.2668 -0.2967 -1.4987 9220TIP3 OH284233 3.524 9.825 1.565 -0.2514 -0.7565 0.4940 9220TIP3 H184234 3.603 9.859 1.522 -1.0186 0.5306 0.0441 9220TIP3 H284235 3.530 9.858 1.654 -0.8348 0.3274 0.1453 9221TIP3 OH284236 7.374 2.841 3.483 -0.0699 0.4219 0.7833 9221TIP3 H184237 7.469 2.845 3.474 -0.0726 -1.3565 -0.5009 9221TIP3 H284238 7.353 2.748 3.475 -2.2487 1.0360 -2.8098 9222TIP3 OH284239 1.543 8.780 4.729 0.3304 0.4751 0.4941 9222TIP3 H184240 1.505 8.866 4.711 -0.7264 0.0199 0.5121 9222TIP3 H284241 1.502 8.722 4.665 2.3092 0.2631 -0.7016 9223TIP3 OH284242 0.855 5.082 9.702 -0.3272 -0.1281 -0.1390 9223TIP3 H184243 0.760 5.080 9.713 -0.3579 -1.8457 -0.4561 9223TIP3 H284244 0.881 4.990 9.702 1.6448 0.3158 2.4117 9224TIP3 OH284245 2.514 6.490 0.401 -0.5840 0.4950 1.3438 9224TIP3 H184246 2.480 6.553 0.337 1.9959 0.1864 -0.5388 9224TIP3 H284247 2.461 6.412 0.389 2.2252 -1.1360 -3.8210 9225TIP3 OH284248 10.866 7.802 9.744 0.9306 0.5352 0.5980 9225TIP3 H184249 10.806 7.747 9.794 0.8217 0.1865 0.0933 9225TIP3 H284250 10.940 7.817 9.803 0.7702 0.1880 0.8866 9226TIP3 OH284251 11.367 7.686 4.134 0.1635 0.4347 0.0204 9226TIP3 H184252 11.297 7.650 4.189 0.9132 -1.4434 -0.1950 9226TIP3 H284253 11.344 7.659 4.045 0.8859 0.2352 -0.1139 9227TIP3 OH284254 6.888 5.892 4.611 0.7142 0.2264 0.1861 9227TIP3 H184255 6.878 5.897 4.706 -1.1738 -0.4998 0.0798 9227TIP3 H284256 6.890 5.799 4.592 -0.2988 0.3319 -0.5580 9228TIP3 OH284257 4.411 11.433 10.138 0.0599 0.2923 0.0346 9228TIP3 H184258 4.465 11.378 10.196 0.6294 1.2553 0.4406 9228TIP3 H284259 4.461 11.438 10.057 0.4316 0.8977 0.2920 9229TIP3 OH284260 3.375 2.639 12.819 0.0951 -0.3386 0.7271 9229TIP3 H184261 3.298 2.592 12.786 0.1246 0.6585 -0.8674 9229TIP3 H284262 3.444 2.617 12.756 0.3103 1.1847 0.4117 9230TIP3 OH284263 5.312 2.992 4.526 0.0421 -0.3133 0.3029 9230TIP3 H184264 5.272 3.069 4.566 -0.3603 0.3785 -1.3434 9230TIP3 H284265 5.333 2.934 4.599 -2.2970 0.0941 1.3668 9231TIP3 OH284266 11.759 8.218 4.742 0.1760 -0.2535 -0.4668 9231TIP3 H184267 11.751 8.301 4.788 -0.9107 -0.9947 0.7795 9231TIP3 H284268 11.669 8.189 4.728 0.5268 -1.3195 -0.6804 9232TIP3 OH284269 7.059 3.770 10.822 0.0996 -0.1689 -0.1775 9232TIP3 H184270 6.974 3.728 10.840 1.1029 -1.6194 1.6012 9232TIP3 H284271 7.052 3.855 10.864 -0.2675 -0.5382 0.5434 9233TIP3 OH284272 1.938 9.525 3.926 -0.5168 0.0741 -0.3967 9233TIP3 H184273 1.912 9.516 4.018 -2.2947 -0.0871 -0.8962 9233TIP3 H284274 1.995 9.450 3.910 0.2657 0.4010 0.7081 9234TIP3 OH284275 8.895 10.974 12.495 -0.3429 -0.2093 -0.2481 9234TIP3 H184276 8.836 11.048 12.511 -2.4270 -2.2435 2.4954 9234TIP3 H284277 8.968 10.988 12.555 0.7993 1.0137 -1.8363 9235TIP3 OH284278 6.760 10.119 1.017 1.3260 -0.0908 0.6216 9235TIP3 H184279 6.717 10.110 1.102 0.7133 -0.2775 0.2983 9235TIP3 H284280 6.853 10.105 1.036 1.2910 0.6280 1.3804 9236TIP3 OH284281 8.492 2.440 4.454 0.4810 -0.1068 0.1656 9236TIP3 H184282 8.487 2.496 4.376 2.2652 1.0984 0.8713 9236TIP3 H284283 8.470 2.497 4.527 -1.4213 -1.2891 0.5882 9237TIP3 OH284284 7.945 6.435 1.700 0.5493 0.6806 -0.2754 9237TIP3 H184285 7.922 6.482 1.619 0.2395 -0.7396 -1.0365 9237TIP3 H284286 8.040 6.423 1.693 0.2937 -0.9893 -1.3209 9238TIP3 OH284287 2.016 6.966 12.680 0.2151 0.2429 -0.5036 9238TIP3 H184288 2.092 6.988 12.627 1.4582 -1.3154 0.5596 9238TIP3 H284289 1.968 7.048 12.688 3.0757 1.9480 0.8376 9239TIP3 OH284290 7.686 2.411 11.636 0.0255 -0.6476 0.3771 9239TIP3 H184291 7.771 2.456 11.645 1.3320 -2.6640 -1.1557 9239TIP3 H284292 7.675 2.366 11.720 0.4662 -0.4040 0.5732 9240TIP3 OH284293 9.644 1.189 11.995 0.1314 -0.3481 -0.5262 9240TIP3 H184294 9.723 1.186 12.050 0.6986 2.1217 -1.1239 9240TIP3 H284295 9.595 1.110 12.020 2.5751 -1.7700 0.1360 9241TIP3 OH284296 3.842 0.750 12.227 0.1968 0.0503 -0.1567 9241TIP3 H184297 3.905 0.819 12.206 0.1110 -0.2672 -1.5402 9241TIP3 H284298 3.821 0.764 12.319 2.5182 -0.0141 0.4478 9242TIP3 OH284299 3.590 2.796 3.359 0.3475 0.0986 -0.3952 9242TIP3 H184300 3.507 2.777 3.316 -0.9242 0.0630 1.8839 9242TIP3 H284301 3.632 2.860 3.303 0.6061 -2.6380 -3.6179 9243TIP3 OH284302 2.280 5.135 12.444 0.5791 -0.0051 0.0149 9243TIP3 H184303 2.213 5.196 12.474 0.9974 0.4007 0.1358 9243TIP3 H284304 2.361 5.167 12.484 1.4229 1.3938 -2.5414 9244TIP3 OH284305 5.546 5.133 2.723 0.3582 0.0057 0.3245 9244TIP3 H184306 5.488 5.058 2.736 0.0595 0.2391 0.3495 9244TIP3 H284307 5.607 5.105 2.656 -1.5994 0.7575 -1.9129 9245TIP3 OH284308 11.319 0.350 10.103 0.1168 0.0585 -0.6343 9245TIP3 H184309 11.386 0.410 10.136 0.9801 -1.3585 0.2834 9245TIP3 H284310 11.321 0.361 10.008 2.7942 -1.0652 -0.7937 9246TIP3 OH284311 9.310 10.866 2.050 -0.1253 -0.8736 0.1528 9246TIP3 H184312 9.229 10.912 2.074 1.0272 -0.6240 4.3448 9246TIP3 H284313 9.376 10.935 2.041 -0.3977 -0.8902 -4.8814 9247TIP3 OH284314 8.399 2.614 4.258 -0.0418 0.2476 0.6027 9247TIP3 H184315 8.330 2.621 4.192 0.1952 -0.8444 0.2268 9247TIP3 H284316 8.394 2.697 4.306 -1.6583 0.1613 0.6373 9248TIP3 OH284317 11.468 10.341 1.094 0.2854 0.1501 0.2190 9248TIP3 H184318 11.472 10.302 1.007 0.4060 0.1320 0.2335 9248TIP3 H284319 11.405 10.413 1.085 -1.0547 -0.9333 0.5331 9249TIP3 OH284320 10.201 8.569 10.827 -0.4233 0.6862 -0.2035 9249TIP3 H184321 10.287 8.580 10.868 0.7944 0.1766 -2.4396 9249TIP3 H284322 10.200 8.634 10.757 -1.7774 0.4989 -0.3709 9250TIP3 OH284323 8.324 3.414 0.551 0.7210 -0.6619 -0.4386 9250TIP3 H184324 8.287 3.368 0.476 -0.4249 -1.6128 0.6452 9250TIP3 H284325 8.274 3.380 0.626 0.2862 1.8773 0.5187 9251TIP3 OH284326 5.645 7.935 12.493 0.3134 -0.2064 -0.1032 9251TIP3 H184327 5.625 7.965 12.582 -0.6983 0.7011 -0.6169 9251TIP3 H284328 5.639 8.014 12.439 -0.7947 -1.0219 -1.2502 9252TIP3 OH284329 9.466 6.061 8.271 -0.4138 0.0401 -0.1166 9252TIP3 H184330 9.549 6.073 8.224 -0.8243 0.9406 -0.6177 9252TIP3 H284331 9.467 6.128 8.339 -1.0365 0.4851 -0.5474 9253TIP3 OH284332 2.919 0.465 4.259 -0.7885 0.1912 0.3173 9253TIP3 H184333 2.871 0.546 4.274 -1.2456 -0.0359 0.1128 9253TIP3 H284334 2.889 0.435 4.173 1.3635 1.1776 -0.8696 9254TIP3 OH284335 6.252 0.011 10.572 -0.2112 -0.0868 -0.1004 9254TIP3 H184336 6.251 -0.043 10.493 2.1655 0.1102 -0.3544 9254TIP3 H284337 6.305 0.087 10.547 0.7944 -0.1411 1.7379 9255TIP3 OH284338 7.054 4.915 12.367 -0.3979 0.1762 -0.5733 9255TIP3 H184339 7.067 4.981 12.435 1.9093 -0.1503 -0.6078 9255TIP3 H284340 7.034 4.966 12.288 -2.2162 0.6005 0.1229 9256TIP3 OH284341 3.244 8.266 2.124 -0.2569 -0.2226 -0.4093 9256TIP3 H184342 3.189 8.313 2.061 -0.6184 0.4746 0.4126 9256TIP3 H284343 3.243 8.321 2.202 1.9918 0.0566 -0.5214 9257TIP3 OH284344 5.934 2.072 9.177 -0.4841 -0.1554 -0.3641 9257TIP3 H184345 6.005 2.129 9.148 0.0304 -1.5402 -1.9508 9257TIP3 H284346 5.966 1.983 9.164 -1.7540 -0.8371 0.8290 9258TIP3 OH284347 6.738 6.003 1.172 -0.0921 -0.0064 -0.3547 9258TIP3 H184348 6.703 5.914 1.170 -1.4585 0.4879 0.0335 9258TIP3 H284349 6.818 5.997 1.225 0.4458 -1.1836 -1.2727 9259TIP3 OH284350 0.383 4.085 11.691 0.2666 0.0177 -0.3158 9259TIP3 H184351 0.342 4.063 11.775 1.2458 -0.7010 -0.0077 9259TIP3 H284352 0.477 4.081 11.709 0.5012 -0.8939 -1.6366 9260TIP3 OH284353 7.548 11.291 0.102 -0.0333 0.5191 0.4920 9260TIP3 H184354 7.570 11.223 0.166 0.2207 1.0491 0.9837 9260TIP3 H284355 7.465 11.262 0.065 1.0660 -1.1346 -0.8409 9261TIP3 OH284356 11.575 3.478 0.245 -0.0025 -0.5467 -0.0181 9261TIP3 H184357 11.635 3.403 0.238 0.5801 -0.2261 1.1481 9261TIP3 H284358 11.623 3.540 0.300 0.5885 1.7477 -2.8789 9262TIP3 OH284359 3.695 6.364 3.636 0.0291 -0.6149 0.0367 9262TIP3 H184360 3.686 6.291 3.575 -1.2540 -0.3219 -0.1515 9262TIP3 H284361 3.736 6.433 3.585 0.0609 -0.7729 -0.1534 9263TIP3 OH284362 11.081 8.922 12.731 -0.2334 0.0218 0.1557 9263TIP3 H184363 11.116 8.974 12.659 0.2125 -0.3771 0.0801 9263TIP3 H284364 11.149 8.927 12.799 0.5894 -1.7971 -0.4607 9264TIP3 OH284365 4.593 8.762 0.226 -0.3241 0.0733 0.6301 9264TIP3 H184366 4.579 8.793 0.316 2.3511 2.0743 0.4675 9264TIP3 H284367 4.676 8.800 0.200 0.1551 -2.3954 -1.9216 9265TIP3 OH284368 6.263 3.672 3.413 -0.3739 0.5177 0.8692 9265TIP3 H184369 6.238 3.593 3.462 0.0185 -0.1541 0.0069 9265TIP3 H284370 6.250 3.648 3.321 0.2205 1.2938 0.5776 9266TIP3 OH284371 10.351 0.176 8.985 -0.0082 0.1167 -0.0558 9266TIP3 H184372 10.278 0.119 8.957 1.8811 -1.1354 -2.8867 9266TIP3 H284373 10.362 0.238 8.913 2.0111 -0.0709 0.0362 9267TIP3 OH284374 7.320 3.482 1.208 0.5667 0.0186 -0.2917 9267TIP3 H184375 7.378 3.552 1.237 -0.3505 0.2154 1.1611 9267TIP3 H284376 7.243 3.528 1.173 -0.2530 -0.2221 1.1191 9268TIP3 OH284377 2.221 9.937 8.618 0.5493 -0.1226 0.0896 9268TIP3 H184378 2.181 10.009 8.568 0.9577 -0.6887 -1.0787 9268TIP3 H284379 2.149 9.875 8.632 0.7788 -0.7209 -1.2378 9269TIP3 OH284380 10.876 9.597 13.046 -0.6966 -0.5549 -0.0412 9269TIP3 H184381 10.955 9.620 13.096 -0.1689 0.2661 -1.2007 9269TIP3 H284382 10.861 9.673 12.989 -1.0251 -1.6078 -1.4120 9270TIP3 OH284383 6.541 8.910 11.796 -1.1499 -0.1290 -0.3043 9270TIP3 H184384 6.484 8.969 11.845 0.9003 1.2844 0.5128 9270TIP3 H284385 6.603 8.967 11.751 0.4981 -1.6028 -0.0401 9271TIP3 OH284386 7.202 6.845 10.768 -0.1614 0.1495 0.7646 9271TIP3 H184387 7.283 6.859 10.719 -1.2503 -0.5376 -1.3693 9271TIP3 H284388 7.132 6.874 10.708 -1.6037 -1.4778 1.5550 9272TIP3 OH284389 11.611 7.215 11.374 0.1364 0.4410 -0.1024 9272TIP3 H184390 11.517 7.200 11.381 -0.2466 1.3583 -2.1604 9272TIP3 H284391 11.622 7.308 11.397 0.4101 0.5363 -0.5985 9273TIP3 OH284392 10.657 1.146 12.022 0.1318 -0.5443 0.8177 9273TIP3 H184393 10.637 1.121 11.932 -0.5728 0.2731 0.7328 9273TIP3 H284394 10.653 1.064 12.071 1.3813 -1.1274 -0.0269 9274TIP3 OH284395 8.520 5.402 0.567 -0.2385 -0.4501 -0.2118 9274TIP3 H184396 8.603 5.436 0.599 -0.2829 0.2523 -0.8243 9274TIP3 H284397 8.543 5.318 0.527 0.1234 -0.3996 -0.1174 9275TIP3 OH284398 1.413 9.226 11.575 0.1595 0.7527 0.7500 9275TIP3 H184399 1.407 9.140 11.615 -3.8467 0.2372 -0.5336 9275TIP3 H284400 1.437 9.285 11.647 0.9219 -1.0928 2.0724 9276TIP3 OH284401 5.168 0.357 12.152 0.3884 0.1862 0.1444 9276TIP3 H184402 5.086 0.402 12.133 -0.3795 -0.8168 1.0125 9276TIP3 H284403 5.216 0.418 12.208 0.2745 0.8041 -0.4152 9277TIP3 OH284404 11.234 6.818 2.595 -0.5322 0.5193 0.3453 9277TIP3 H184405 11.255 6.725 2.590 0.3099 0.7508 -0.7939 9277TIP3 H284406 11.315 6.863 2.570 -1.6474 1.4748 -1.8980 9278TIP3 OH284407 8.889 8.299 3.387 0.2235 0.3319 0.0332 9278TIP3 H184408 8.867 8.256 3.470 -0.1170 0.8724 0.2239 9278TIP3 H284409 8.838 8.380 3.387 -2.0233 -0.9616 -1.9894 9279TIP3 OH284410 5.400 4.527 11.239 0.6801 -0.3150 0.8289 9279TIP3 H184411 5.444 4.442 11.237 -0.2059 -0.7843 0.8049 9279TIP3 H284412 5.399 4.553 11.331 1.6409 0.0522 0.7512 9280TIP3 OH284413 1.232 1.357 11.935 0.0057 -0.2326 0.4606 9280TIP3 H184414 1.169 1.356 11.863 -2.4700 -0.0143 2.4647 9280TIP3 H284415 1.317 1.364 11.893 -1.3406 0.3297 -2.3990 9281TIP3 OH284416 4.476 3.910 13.083 -0.0681 -0.2241 0.1510 9281TIP3 H184417 4.419 3.956 13.144 0.1515 -1.1909 1.1126 9281TIP3 H284418 4.538 3.977 13.053 -0.1022 0.2369 1.0792 9282TIP3 OH284419 6.119 4.354 11.371 -0.4297 -0.3214 -0.5662 9282TIP3 H184420 6.067 4.428 11.403 -0.1149 -0.9604 1.5671 9282TIP3 H284421 6.209 4.377 11.392 0.0076 -0.0550 -2.5592 9283TIP3 OH284422 1.253 3.195 10.350 -0.1711 -0.5297 -0.2271 9283TIP3 H184423 1.233 3.145 10.430 0.1341 -0.1730 0.0753 9283TIP3 H284424 1.204 3.150 10.282 0.8029 -1.8152 -0.1384 9284TIP3 OH284425 11.388 10.383 8.935 -0.1102 -0.8935 0.6859 9284TIP3 H184426 11.302 10.384 8.977 -0.7653 2.1073 -0.4581 9284TIP3 H284427 11.434 10.458 8.973 0.2088 0.3404 -1.9003 9285TIP3 OH284428 4.116 0.398 12.013 0.7952 -0.0935 -0.2591 9285TIP3 H184429 4.136 0.443 11.930 0.7614 0.3585 -0.0217 9285TIP3 H284430 4.045 0.449 12.052 -0.1278 -1.0861 -0.5921 9286TIP3 OH284431 11.189 8.356 2.140 -0.1685 0.4467 0.8758 9286TIP3 H184432 11.178 8.391 2.052 -0.6760 0.5350 0.9699 9286TIP3 H284433 11.110 8.384 2.187 0.0490 0.3134 1.3279 9287TIP3 OH284434 5.042 4.605 12.323 -0.3130 -0.5342 -0.4217 9287TIP3 H184435 4.996 4.674 12.371 -1.5534 -2.0833 0.6753 9287TIP3 H284436 5.105 4.653 12.269 0.2303 1.3671 1.7333 9288TIP3 OH284437 11.500 8.676 1.451 0.1743 0.0856 -0.5340 9288TIP3 H184438 11.564 8.723 1.397 0.6832 -1.2390 -1.1440 9288TIP3 H284439 11.534 8.684 1.540 0.9048 -0.1169 -0.7811 9289TIP3 OH284440 2.427 11.484 3.577 0.4647 -0.6351 -0.0321 9289TIP3 H184441 2.392 11.453 3.493 1.0882 -2.9565 0.5048 9289TIP3 H284442 2.351 11.493 3.634 0.0894 0.5301 -0.6784 9290TIP3 OH284443 2.320 11.257 3.136 0.5812 -0.1460 0.0716 9290TIP3 H184444 2.242 11.234 3.187 0.9787 -0.7585 0.4232 9290TIP3 H284445 2.368 11.319 3.192 -0.0263 0.8386 -0.4758 9291TIP3 OH284446 0.304 1.888 0.325 -0.2930 -0.2358 -0.4828 9291TIP3 H184447 0.362 1.957 0.292 1.1530 -1.7356 -1.1824 9291TIP3 H284448 0.220 1.905 0.282 0.4648 0.1928 -1.8528 9292TIP3 OH284449 5.746 7.779 10.465 0.3502 0.5333 0.2578 9292TIP3 H184450 5.801 7.801 10.390 1.2400 -0.0338 0.7168 9292TIP3 H284451 5.781 7.832 10.537 1.7119 -1.3180 1.0708 9293TIP3 OH284452 9.833 2.595 8.505 -0.0847 0.4677 0.4899 9293TIP3 H184453 9.829 2.572 8.412 -0.2905 -1.0075 0.8457 9293TIP3 H284454 9.750 2.564 8.541 1.0871 -1.5108 1.6887 9294TIP3 OH284455 9.718 1.528 12.214 -0.5842 -0.1296 -0.1247 9294TIP3 H184456 9.776 1.587 12.166 -0.4189 -1.1288 -1.2037 9294TIP3 H284457 9.649 1.506 12.153 0.0514 -2.0565 -0.2343 9295TIP3 OH284458 1.340 0.666 8.853 -0.2450 -0.4789 -0.2183 9295TIP3 H184459 1.376 0.615 8.780 -0.9358 0.7228 -1.4575 9295TIP3 H284460 1.294 0.602 8.907 1.0843 -1.5509 -0.2878 9296TIP3 OH284461 0.495 8.124 0.594 -0.3578 0.1109 -0.4277 9296TIP3 H184462 0.442 8.203 0.585 -2.6901 -1.1868 0.9597 9296TIP3 H284463 0.536 8.133 0.680 -2.2500 -1.0128 0.6567 9297TIP3 OH284464 4.669 2.749 2.602 0.2378 -0.1136 0.5104 9297TIP3 H184465 4.760 2.750 2.574 0.2735 1.1968 0.6429 9297TIP3 H284466 4.669 2.700 2.684 0.1187 -4.1232 -1.6394 9298TIP3 OH284467 11.287 5.704 1.192 -0.1801 0.4328 -0.0931 9298TIP3 H184468 11.221 5.756 1.144 -1.3213 -0.8810 -0.0013 9298TIP3 H284469 11.364 5.708 1.136 -0.9958 0.2629 -1.2868 9299TIP3 OH284470 2.695 1.108 11.810 -0.6247 -0.1901 -0.0273 9299TIP3 H184471 2.762 1.163 11.849 -0.4785 -0.9175 0.7832 9299TIP3 H284472 2.679 1.147 11.724 -0.2020 0.8316 0.3388 9300TIP3 OH284473 0.307 7.179 10.235 0.1479 -0.3167 -0.2693 9300TIP3 H184474 0.341 7.261 10.269 -0.5161 0.2260 -0.8782 9300TIP3 H284475 0.212 7.188 10.240 0.0591 -1.4374 0.5444 9301TIP3 OH284476 9.363 9.024 0.725 -0.2179 -0.1925 -0.2481 9301TIP3 H184477 9.361 8.958 0.794 -0.8851 0.5843 0.4999 9301TIP3 H284478 9.285 9.078 0.741 0.0048 0.4391 -1.1789 9302TIP3 OH284479 0.669 8.226 12.845 0.1360 -0.4223 -0.7941 9302TIP3 H184480 0.676 8.306 12.896 -0.5191 0.3768 -1.8919 9302TIP3 H284481 0.759 8.204 12.821 0.3641 -0.3214 -0.0547 9303TIP3 OH284482 8.898 0.066 1.335 0.2799 -0.8069 0.3522 9303TIP3 H184483 8.913 0.002 1.405 1.7049 -1.2753 -0.3551 9303TIP3 H284484 8.957 0.138 1.355 -1.3998 0.4123 1.2097 9304TIP3 OH284485 3.589 6.750 11.845 0.2336 0.4219 0.5130 9304TIP3 H184486 3.569 6.744 11.751 -0.1912 -0.5466 0.6536 9304TIP3 H284487 3.643 6.673 11.863 -0.4167 0.1258 1.2396 9305TIP3 OH284488 9.620 9.179 3.590 -0.6322 -0.1821 -0.1172 9305TIP3 H184489 9.603 9.089 3.618 1.6538 -0.5937 0.1310 9305TIP3 H284490 9.642 9.171 3.497 -0.9937 0.2192 -0.2423 9306TIP3 OH284491 10.334 5.989 3.510 -0.2065 0.4130 -0.1853 9306TIP3 H184492 10.257 6.045 3.519 0.8437 1.8360 0.3906 9306TIP3 H284493 10.359 5.969 3.600 1.2988 1.7364 -0.2701 9307TIP3 OH284494 8.912 2.465 1.780 0.3440 -0.1494 -0.0130 9307TIP3 H184495 8.971 2.410 1.728 0.1670 -1.4544 1.1172 9307TIP3 H284496 8.830 2.466 1.731 1.1879 1.5007 -1.4886 9308TIP3 OH284497 9.103 1.099 2.019 -0.9100 0.1635 0.1352 9308TIP3 H184498 9.148 1.035 1.964 -2.4894 0.7864 -1.9986 9308TIP3 H284499 9.162 1.112 2.094 0.5983 -1.8789 -0.6181 9309TIP3 OH284500 8.705 10.267 0.956 0.1606 -0.0768 0.1862 9309TIP3 H184501 8.675 10.274 1.047 1.1027 1.9833 0.3906 9309TIP3 H284502 8.714 10.173 0.940 0.6166 -0.4563 2.4401 9310TIP3 OH284503 1.728 0.722 0.430 -0.1700 -0.5484 -0.2746 9310TIP3 H184504 1.739 0.679 0.514 -2.5185 -2.1081 -0.6787 9310TIP3 H284505 1.641 0.761 0.434 -1.5382 -2.9579 -2.8378 9311TIP3 OH284506 3.322 10.373 0.372 -0.2564 -0.2139 -0.0808 9311TIP3 H184507 3.351 10.399 0.459 -1.5368 1.0192 0.0128 9311TIP3 H284508 3.233 10.407 0.365 -0.4384 -0.9065 -1.6172 9312TIP3 OH284509 11.286 1.170 4.343 0.2631 0.2522 -0.8613 9312TIP3 H184510 11.258 1.206 4.427 0.3512 -0.4927 -0.5012 9312TIP3 H284511 11.230 1.094 4.330 0.2888 0.3323 -1.4537 9313TIP3 OH284512 4.975 11.106 9.305 -0.2923 0.0655 -0.1352 9313TIP3 H184513 5.012 11.192 9.323 -0.5527 0.1535 -0.0070 9313TIP3 H284514 4.951 11.109 9.212 -0.1570 0.0755 -0.1711 9314TIP3 OH284515 8.319 10.141 1.589 -0.4974 0.5698 -0.2481 9314TIP3 H184516 8.343 10.173 1.676 0.4404 0.7024 -0.5456 9314TIP3 H284517 8.382 10.072 1.570 -0.0142 1.2631 -1.2550 9315TIP3 OH284518 6.051 3.409 1.569 0.5362 0.0619 0.1699 9315TIP3 H184519 6.114 3.480 1.570 1.0092 -0.3504 0.2155 9315TIP3 H284520 6.023 3.402 1.478 2.2824 -1.2425 -0.3077 9316TIP3 OH284521 1.850 1.885 0.939 0.2942 -0.1709 -0.6613 9316TIP3 H184522 1.784 1.822 0.909 0.7935 -0.7840 -0.4966 9316TIP3 H284523 1.800 1.950 0.989 -0.5479 0.7803 -2.6028 9317TIP3 OH284524 9.550 6.154 0.799 -0.3685 0.0422 0.2732 9317TIP3 H184525 9.610 6.201 0.741 0.1241 0.6302 1.2420 9317TIP3 H284526 9.561 6.196 0.884 -2.0936 0.1075 0.4995 9318TIP3 OH284527 4.864 8.527 9.894 0.2730 0.3213 -0.0698 9318TIP3 H184528 4.856 8.471 9.817 1.7661 -0.1540 0.0914 9318TIP3 H284529 4.940 8.582 9.877 -0.1966 1.1571 0.4866 9319TIP3 OH284530 7.411 7.095 8.206 0.0189 0.6619 0.1861 9319TIP3 H184531 7.501 7.120 8.185 -0.1510 0.0170 -1.4702 9319TIP3 H284532 7.413 7.000 8.212 0.0737 0.7549 3.5586 9320TIP3 OH284533 10.521 3.117 2.357 -0.5209 -0.0130 0.3591 9320TIP3 H184534 10.469 3.147 2.432 -0.8080 1.0031 -0.2353 9320TIP3 H284535 10.598 3.173 2.357 -0.6109 0.1142 -0.2170 9321TIP3 OH284536 6.669 9.737 8.337 0.2516 -0.1056 -0.3163 9321TIP3 H184537 6.755 9.698 8.357 1.5092 0.6124 -3.6954 9321TIP3 H284538 6.625 9.673 8.282 -0.0867 0.7630 -1.0958 9322TIP3 OH284539 6.992 0.978 11.082 0.1639 0.3260 -0.2246 9322TIP3 H184540 6.953 0.924 11.152 -0.0163 0.3036 -0.3428 9322TIP3 H284541 6.945 1.061 11.087 1.3520 0.9708 0.8474 9323TIP3 OH284542 2.369 8.148 0.614 0.8696 -0.5610 0.0558 9323TIP3 H184543 2.395 8.190 0.696 1.2509 0.4321 -0.5464 9323TIP3 H284544 2.447 8.102 0.584 0.9975 -0.1957 -0.1798 9324TIP3 OH284545 5.818 3.601 1.627 -0.5188 -0.2097 0.8252 9324TIP3 H184546 5.856 3.584 1.713 -0.9453 -1.2531 0.8140 9324TIP3 H284547 5.757 3.529 1.613 0.1621 -0.5152 -0.7161 9325TIP3 OH284548 2.304 4.742 8.515 -0.5874 0.3367 0.8615 9325TIP3 H184549 2.352 4.694 8.447 -2.8329 1.1545 -1.4508 9325TIP3 H284550 2.366 4.748 8.588 1.4926 -1.7448 -0.5802 9326TIP3 OH284551 8.504 0.788 12.837 0.2656 0.4090 -0.0393 9326TIP3 H184552 8.567 0.860 12.845 0.4262 0.2045 0.6011 9326TIP3 H284553 8.420 0.832 12.821 0.2461 0.7807 1.0297 9327TIP3 OH284554 0.101 0.951 3.659 0.3825 0.1440 0.2289 9327TIP3 H184555 0.174 0.980 3.604 -0.1632 0.9353 -0.0981 9327TIP3 H284556 0.142 0.918 3.739 1.0208 3.0364 1.2088 9328TIP3 OH284557 11.367 3.686 10.255 0.4377 0.4010 0.0543 9328TIP3 H184558 11.316 3.733 10.322 -0.5775 0.0803 -0.4743 9328TIP3 H284559 11.375 3.749 10.183 -3.7175 -1.0933 -2.0423 9329TIP3 OH284560 0.671 3.366 10.087 -0.4223 0.3974 0.1451 9329TIP3 H184561 0.740 3.325 10.036 -0.1485 3.7291 -2.4853 9329TIP3 H284562 0.592 3.316 10.065 0.5397 -1.3949 0.6041 9330TIP3 OH284563 6.174 9.578 9.078 0.0714 0.2606 -0.3632 9330TIP3 H184564 6.089 9.582 9.034 1.0643 0.5896 -2.3810 9330TIP3 H284565 6.236 9.563 9.007 1.6713 -0.3519 1.1144 9331TIP3 OH284566 9.698 6.721 2.818 -0.1920 -0.5363 -0.0182 9331TIP3 H184567 9.674 6.794 2.762 1.5453 1.0652 1.1840 9331TIP3 H284568 9.631 6.654 2.802 -2.3831 1.6491 -0.4836 9332TIP3 OH284569 1.200 0.208 8.620 -0.2114 -0.1477 0.3525 9332TIP3 H184570 1.231 0.125 8.655 -1.9862 -1.0640 -0.1038 9332TIP3 H284571 1.258 0.226 8.546 -0.3773 -1.4966 -0.1387 9333TIP3 OH284572 9.201 5.393 1.205 -0.4802 0.4725 0.2298 9333TIP3 H184573 9.278 5.410 1.259 -0.0801 -0.7249 0.0743 9333TIP3 H284574 9.237 5.365 1.121 -1.0974 2.0795 -0.6027 9334TIP3 OH284575 0.824 4.345 11.698 0.0635 0.6076 -0.5926 9334TIP3 H184576 0.831 4.420 11.757 -2.5198 0.8325 -0.4605 9334TIP3 H284577 0.822 4.269 11.755 -2.0427 0.8008 -0.3224 9335TIP3 OH284578 7.251 2.952 8.779 0.4223 0.1334 0.4509 9335TIP3 H184579 7.192 2.966 8.852 2.8017 0.3011 2.4593 9335TIP3 H284580 7.240 3.029 8.723 -0.8214 0.3988 1.0306 9336TIP3 OH284581 0.884 3.760 10.937 0.0430 0.3503 -0.2985 9336TIP3 H184582 0.796 3.742 10.969 0.4051 1.0335 1.1634 9336TIP3 H284583 0.872 3.828 10.870 -0.3252 3.1253 2.3460 9337TIP3 OH284584 1.676 9.831 3.807 -1.0120 -0.2346 -0.3871 9337TIP3 H184585 1.649 9.881 3.729 1.5569 -0.8544 -1.7958 9337TIP3 H284586 1.679 9.740 3.777 -0.4141 -0.5494 0.5971 9338TIP3 OH284587 2.343 6.832 11.034 -0.0000 0.1504 -0.6400 9338TIP3 H184588 2.434 6.856 11.018 -0.5005 1.3134 -1.9581 9338TIP3 H284589 2.343 6.737 11.041 1.1868 0.0677 -1.5258 9339TIP3 OH284590 2.075 6.434 11.803 0.3029 -0.2608 -0.1641 9339TIP3 H184591 2.043 6.420 11.892 -2.4583 1.3977 -0.7574 9339TIP3 H284592 2.068 6.348 11.761 3.4924 -1.5389 1.6082 9340TIP3 OH284593 9.364 10.587 9.362 0.1079 -0.2691 -0.8491 9340TIP3 H184594 9.374 10.679 9.336 0.6400 -0.4859 -1.4343 9340TIP3 H284595 9.433 10.573 9.427 -0.0049 -0.2473 -0.7236 9341TIP3 OH284596 4.558 1.361 9.088 -0.6686 -0.3024 0.1728 9341TIP3 H184597 4.467 1.385 9.106 -1.1617 -0.4532 -1.8915 9341TIP3 H284598 4.553 1.273 9.051 0.4490 -0.7605 1.0389 9342TIP3 OH284599 4.187 4.733 5.098 0.1685 -0.4609 -0.8831 9342TIP3 H184600 4.188 4.656 5.042 -0.5685 -1.1873 0.0703 9342TIP3 H284601 4.200 4.699 5.186 1.1943 0.6484 -0.5781 9343TIP3 OH284602 1.818 4.605 8.821 -0.4068 -0.1437 -0.1255 9343TIP3 H184603 1.907 4.587 8.851 -0.8196 -1.1775 0.5387 9343TIP3 H284604 1.791 4.526 8.775 -1.7542 -0.7733 1.6071 9344TIP3 OH284605 5.863 11.053 4.886 -0.2821 0.7294 -0.3089 9344TIP3 H184606 5.821 11.103 4.956 0.6416 -0.3164 1.0516 9344TIP3 H284607 5.875 11.116 4.815 -0.9787 1.8996 0.5817 9345TIP3 OH284608 10.635 4.352 2.803 -0.2744 0.2853 -0.1788 9345TIP3 H184609 10.617 4.269 2.848 -0.1808 -0.7522 -1.9626 9345TIP3 H284610 10.720 4.379 2.837 0.4337 -1.1764 -0.6721 9346TIP3 OH284611 5.387 1.720 10.411 0.0136 -1.2625 -0.1254 9346TIP3 H184612 5.351 1.809 10.420 -1.2082 -1.5614 -1.6541 9346TIP3 H284613 5.415 1.715 10.320 -0.4883 -2.6332 -0.2201 9347TIP3 OH284614 3.291 4.880 12.277 0.9715 -0.5556 0.0001 9347TIP3 H184615 3.365 4.832 12.238 -0.8194 -2.0676 -1.7582 9347TIP3 H284616 3.226 4.813 12.296 -0.6489 0.8875 -0.1496 9348TIP3 OH284617 8.961 4.059 3.762 0.3807 0.4668 -0.1722 9348TIP3 H184618 8.985 4.071 3.854 -0.9237 0.6795 0.1596 9348TIP3 H284619 8.901 4.131 3.743 1.8660 1.3930 -1.6851 9349TIP3 OH284620 10.086 0.443 12.396 0.3675 -0.6799 -0.1099 9349TIP3 H184621 10.043 0.505 12.454 0.2822 -0.5561 -0.3056 9349TIP3 H284622 10.147 0.395 12.452 1.9714 0.9962 -0.3414 9350TIP3 OH284623 0.571 3.190 4.164 -0.0385 -0.8787 0.7822 9350TIP3 H184624 0.521 3.149 4.234 0.4185 0.0029 1.6478 9350TIP3 H284625 0.610 3.117 4.116 -1.2392 -1.5304 0.7723 9351TIP3 OH284626 1.991 1.329 13.071 -0.5373 -0.2552 -0.0364 9351TIP3 H184627 2.081 1.356 13.055 -0.4739 0.4710 1.4340 9351TIP3 H284628 1.956 1.311 12.983 0.6885 0.5539 -0.7192 9352TIP3 OH284629 5.446 4.616 4.710 0.0635 0.7194 -0.2335 9352TIP3 H184630 5.441 4.538 4.764 0.3170 0.7293 -0.1956 9352TIP3 H284631 5.355 4.638 4.691 -0.1800 2.0504 2.0960 9353TIP3 OH284632 2.851 3.628 11.609 -0.5784 -0.2077 -0.3086 9353TIP3 H184633 2.909 3.683 11.556 -3.5817 0.5394 -3.1112 9353TIP3 H284634 2.825 3.684 11.682 1.8521 -0.4681 0.8584 9354TIP3 OH284635 1.468 10.375 11.805 0.7768 0.0147 0.1069 9354TIP3 H184636 1.461 10.281 11.791 -1.7197 -0.1225 1.6800 9354TIP3 H284637 1.561 10.388 11.827 0.8342 -2.4069 1.7517 9355TIP3 OH284638 8.616 3.803 12.912 0.1522 0.2650 0.2660 9355TIP3 H184639 8.552 3.761 12.855 1.3887 -0.6843 -0.4899 9355TIP3 H284640 8.663 3.863 12.854 0.6790 0.1207 0.5378 9356TIP3 OH284641 8.325 9.878 12.984 -0.4412 -0.4199 -0.1050 9356TIP3 H184642 8.343 9.893 12.891 1.3702 -0.0866 0.2672 9356TIP3 H284643 8.379 9.942 13.030 -0.8136 -1.0066 1.1925 9357TIP3 OH284644 0.510 8.762 2.317 -0.2864 0.1704 -0.4863 9357TIP3 H184645 0.435 8.800 2.362 -1.0334 -1.6638 -0.0796 9357TIP3 H284646 0.489 8.770 2.224 0.2477 1.9972 -0.4745 9358TIP3 OH284647 2.415 9.744 4.564 0.0523 0.0142 -0.0175 9358TIP3 H184648 2.448 9.746 4.474 0.2061 0.2564 0.0407 9358TIP3 H284649 2.431 9.655 4.593 -0.2296 -0.1340 -0.3157 9359TIP3 OH284650 3.985 0.615 10.655 0.4708 -0.2611 0.2321 9359TIP3 H184651 3.912 0.609 10.717 0.5364 -0.6983 0.2679 9359TIP3 H284652 4.027 0.530 10.660 0.7611 -0.1334 -0.0675 9360TIP3 OH284653 1.701 10.723 11.166 -0.5557 0.3810 -0.0988 9360TIP3 H184654 1.780 10.669 11.160 0.7769 2.2177 0.1235 9360TIP3 H284655 1.670 10.730 11.075 -1.8187 -2.1440 0.0457 9361TIP3 OH284656 3.031 4.003 10.873 0.1762 0.0208 0.2267 9361TIP3 H184657 3.106 4.046 10.915 0.2783 -0.4855 0.5789 9361TIP3 H284658 2.978 3.972 10.946 -0.9144 1.2585 -0.0064 9362TIP3 OH284659 0.822 1.906 2.924 -0.4370 -0.4802 0.0753 9362TIP3 H184660 0.888 1.945 2.867 0.7035 0.9552 2.2797 9362TIP3 H284661 0.749 1.968 2.921 -0.5179 -0.5810 -0.0724 9363TIP3 OH284662 8.469 10.560 9.618 0.4036 1.0110 0.0594 9363TIP3 H184663 8.384 10.525 9.644 1.1833 0.1982 1.6943 9363TIP3 H284664 8.449 10.623 9.549 -1.2245 -1.3567 -1.8114 9364TIP3 OH284665 3.957 8.486 3.259 -0.2303 0.4933 -0.0139 9364TIP3 H184666 4.036 8.491 3.204 -0.3770 1.9564 -0.1501 9364TIP3 H284667 3.972 8.551 3.327 0.2643 -1.7900 2.1987 9365TIP3 OH284668 0.171 9.162 12.030 -0.2779 0.0617 0.3593 9365TIP3 H184669 0.199 9.244 12.071 0.5071 -0.3326 0.6322 9365TIP3 H284670 0.179 9.179 11.936 3.2872 -0.7542 0.3649 9366TIP3 OH284671 3.155 1.902 2.913 -0.0173 -0.3345 -0.5809 9366TIP3 H184672 3.187 1.992 2.915 0.9732 -0.6742 -0.4197 9366TIP3 H284673 3.115 1.888 2.999 0.3845 -0.2404 -0.3777 9367TIP3 OH284674 3.032 6.495 12.585 0.6457 -0.2023 -0.1827 9367TIP3 H184675 2.973 6.479 12.511 0.4850 -0.1010 -0.0789 9367TIP3 H284676 2.974 6.498 12.662 0.6169 1.1394 -0.2257 9368TIP3 OH284677 1.593 6.328 10.086 -0.4320 -0.1050 -0.4711 9368TIP3 H184678 1.589 6.248 10.035 -3.3532 -0.7482 0.5838 9368TIP3 H284679 1.604 6.299 10.176 -2.3401 0.5783 0.0178 9369TIP3 OH284680 10.941 0.862 0.982 -0.0677 0.0042 -0.1877 9369TIP3 H184681 10.906 0.931 1.039 -2.3561 -1.1365 -0.1017 9369TIP3 H284682 10.962 0.790 1.041 1.6716 0.3212 -0.3569 9370TIP3 OH284683 4.820 1.114 4.479 0.0781 -0.1090 -0.5633 9370TIP3 H184684 4.848 1.039 4.427 0.2429 -1.2973 1.1665 9370TIP3 H284685 4.869 1.188 4.443 -1.3781 -0.4067 -3.4807 9371TIP3 OH284686 9.264 5.768 10.415 -0.1298 0.1455 -0.5155 9371TIP3 H184687 9.268 5.838 10.351 2.2234 1.3064 0.7387 9371TIP3 H284688 9.292 5.690 10.368 0.3442 0.7277 -1.2144 9372TIP3 OH284689 2.230 6.311 9.269 -0.1092 0.6591 -0.0890 9372TIP3 H184690 2.276 6.287 9.348 0.2247 0.3228 -0.3848 9372TIP3 H284691 2.180 6.233 9.245 -1.2699 1.1813 0.5232 9373TIP3 OH284692 10.591 7.775 4.190 0.4857 0.0693 0.0681 9373TIP3 H184693 10.540 7.778 4.271 -0.4337 -1.4623 -0.4144 9373TIP3 H284694 10.674 7.735 4.214 1.3291 2.0943 0.7542 9374TIP3 OH284695 3.932 7.308 2.008 -0.0586 -0.1117 0.4801 9374TIP3 H184696 3.934 7.402 2.023 0.6335 0.0525 -0.5797 9374TIP3 H284697 3.893 7.298 1.921 -0.3189 -0.8173 0.6699 9375TIP3 OH284698 11.077 10.798 -0.003 -0.3320 0.1598 0.5458 9375TIP3 H184699 11.083 10.772 0.089 0.9588 -3.6236 -0.4232 9375TIP3 H284700 11.167 10.811 -0.030 -0.6908 1.1215 -0.2320 9376TIP3 OH284701 7.299 1.278 4.061 0.0046 -0.3190 -0.9072 9376TIP3 H184702 7.268 1.192 4.033 -1.8353 -0.6534 1.7580 9376TIP3 H284703 7.361 1.259 4.131 0.0471 0.5341 -0.7051 9377TIP3 OH284704 10.087 4.248 12.906 0.9286 -0.3844 -0.6957 9377TIP3 H184705 10.148 4.316 12.934 0.3901 0.2625 -1.0549 9377TIP3 H284706 10.142 4.183 12.862 1.6327 -0.8738 0.8515 9378TIP3 OH284707 2.809 9.472 11.216 -0.1797 -0.3662 -0.4013 9378TIP3 H184708 2.818 9.410 11.143 -0.4590 -1.2428 0.2838 9378TIP3 H284709 2.887 9.526 11.212 0.3161 -1.0911 -0.7333 9379TIP3 OH284710 7.392 9.809 2.738 -0.0563 -0.8896 0.0321 9379TIP3 H184711 7.425 9.728 2.776 -0.2437 -1.1172 -0.2894 9379TIP3 H284712 7.423 9.808 2.648 2.5200 0.8080 0.7778 9380TIP3 OH284713 5.309 9.760 4.506 -0.1339 -0.5244 0.2877 9380TIP3 H184714 5.354 9.720 4.581 -0.3032 0.5251 0.9862 9380TIP3 H284715 5.238 9.811 4.546 -0.9601 -0.8815 -0.6832 9381TIP3 OH284716 3.428 1.402 2.488 -0.0202 0.0817 -0.3669 9381TIP3 H184717 3.362 1.347 2.446 1.4812 -1.9722 -0.1926 9381TIP3 H284718 3.385 1.435 2.567 -0.9345 -0.9815 -0.3929 9382TIP3 OH284719 9.633 11.575 1.005 0.1272 0.2190 -0.1907 9382TIP3 H184720 9.608 11.560 0.914 -1.2944 1.2596 -0.0029 9382TIP3 H284721 9.571 11.641 1.037 -0.1341 -0.9344 1.8644 9383TIP3 OH284722 1.728 6.712 2.776 0.0061 0.0360 0.2544 9383TIP3 H184723 1.798 6.728 2.713 -1.0550 -0.6056 -1.1305 9383TIP3 H284724 1.715 6.617 2.774 0.6829 -0.1524 2.2860 9384TIP3 OH284725 11.605 9.708 10.591 -0.4658 0.0268 -0.4319 9384TIP3 H184726 11.675 9.664 10.543 0.8448 1.4724 0.0719 9384TIP3 H284727 11.571 9.773 10.530 -2.4363 -1.6057 -1.1937 9385TIP3 OH284728 4.238 9.077 11.061 -0.0075 -0.6829 -0.0877 9385TIP3 H184729 4.308 9.073 10.996 2.2580 0.7841 2.0777 9385TIP3 H284730 4.273 9.134 11.130 -4.0988 1.8160 0.2738 9386TIP3 OH284731 6.268 7.037 13.024 -0.0383 0.8127 -0.0900 9386TIP3 H184732 6.337 7.103 13.023 0.2968 0.4754 0.4724 9386TIP3 H284733 6.222 7.049 12.941 0.4892 1.2549 -0.3219 9387TIP3 OH284734 8.331 8.427 1.355 0.3798 0.0381 -0.2608 9387TIP3 H184735 8.419 8.449 1.387 0.7063 -0.3036 -0.9216 9387TIP3 H284736 8.285 8.511 1.354 0.3635 0.0678 1.0763 9388TIP3 OH284737 1.539 0.076 3.578 0.2358 0.3598 -0.1875 9388TIP3 H184738 1.500 0.074 3.490 0.7326 0.0035 -0.4024 9388TIP3 H284739 1.473 0.037 3.635 0.1225 0.1126 -0.4881 9389TIP3 OH284740 0.706 10.510 10.204 -0.7043 0.2328 0.6618 9389TIP3 H184741 0.781 10.451 10.199 0.5116 1.7926 -1.4392 9389TIP3 H284742 0.744 10.598 10.197 -2.5978 1.1850 1.4989 9390TIP3 OH284743 7.086 10.212 4.576 0.3315 0.4668 -0.1615 9390TIP3 H184744 7.031 10.202 4.498 -0.5106 -2.1080 0.6617 9390TIP3 H284745 7.054 10.291 4.618 -0.5305 0.8044 -1.3884 9391TIP3 OH284746 11.007 2.397 0.102 -0.0334 0.5984 -0.4878 9391TIP3 H184747 11.063 2.465 0.139 0.8139 0.4338 -1.4138 9391TIP3 H284748 10.921 2.413 0.141 0.3796 1.5926 0.0594 9392TIP3 OH284749 0.304 6.483 11.492 0.1626 0.2669 -0.6326 9392TIP3 H184750 0.374 6.539 11.526 -0.3535 0.5889 -0.0849 9392TIP3 H284751 0.262 6.535 11.424 0.1114 0.2766 -0.5929 9393TIP3 OH284752 7.219 2.546 0.274 0.2109 -0.0912 0.2710 9393TIP3 H184753 7.187 2.554 0.184 0.2907 -1.2424 0.1236 9393TIP3 H284754 7.301 2.594 0.274 -1.3278 2.7397 0.6052 9394TIP3 OH284755 6.716 0.378 0.585 -0.2449 0.2565 -0.4603 9394TIP3 H184756 6.775 0.427 0.641 -0.2907 0.4874 -0.6117 9394TIP3 H284757 6.629 0.413 0.606 -0.5312 -1.2110 0.9486 9395TIP3 OH284758 3.290 3.057 3.031 -0.0740 0.2635 -0.2263 9395TIP3 H184759 3.225 3.025 2.969 0.6469 1.5039 -1.6959 9395TIP3 H284760 3.245 3.125 3.081 0.3016 1.8195 -1.9114 9396TIP3 OH284761 6.129 6.257 9.068 -0.5028 0.2305 -0.2044 9396TIP3 H184762 6.181 6.193 9.019 1.2737 2.9854 -2.1937 9396TIP3 H284763 6.193 6.312 9.113 -1.9887 0.3119 1.9626 9397TIP3 OH284764 10.901 7.533 8.734 -0.0408 0.1066 0.5079 9397TIP3 H184765 10.911 7.622 8.767 -0.5266 0.2452 0.2842 9397TIP3 H284766 10.938 7.478 8.803 -0.9220 0.4019 1.2467 9398TIP3 OH284767 1.375 8.837 1.424 -0.1793 0.2094 -0.4710 9398TIP3 H184768 1.295 8.890 1.429 -0.1955 0.1493 4.6798 9398TIP3 H284769 1.349 8.752 1.458 1.8186 -0.2392 0.0077 9399TIP3 OH284770 0.289 5.265 2.339 -0.3808 -0.8912 0.0743 9399TIP3 H184771 0.289 5.190 2.398 -1.2373 -0.8351 0.1609 9399TIP3 H284772 0.306 5.228 2.253 1.3567 -0.9206 0.3819 9400TIP3 OH284773 3.846 1.089 9.029 -0.0846 0.1068 0.2151 9400TIP3 H184774 3.764 1.039 9.032 -0.5533 0.7621 -1.0379 9400TIP3 H284775 3.889 1.061 8.949 0.0669 1.0525 -0.0526 9401TIP3 OH284776 4.557 5.159 10.940 0.7409 0.5470 0.2166 9401TIP3 H184777 4.507 5.180 10.862 0.1847 0.0098 0.4210 9401TIP3 H284778 4.608 5.238 10.959 -2.4661 2.3961 1.9217 9402TIP3 OH284779 1.836 6.829 8.373 -0.2021 0.4480 -0.1057 9402TIP3 H184780 1.760 6.783 8.407 1.4534 -0.9902 1.9394 9402TIP3 H284781 1.873 6.874 8.449 1.9424 -0.3756 -0.5786 9403TIP3 OH284782 2.639 1.687 1.280 0.1524 -0.5643 0.1584 9403TIP3 H184783 2.552 1.662 1.250 0.4816 -2.2603 0.5196 9403TIP3 H284784 2.696 1.670 1.205 -0.0649 2.7393 -0.9077 9404TIP3 OH284785 1.569 8.364 11.257 0.1224 -0.0033 -0.1941 9404TIP3 H184786 1.610 8.331 11.177 0.6612 2.6993 -1.1393 9404TIP3 H284787 1.642 8.377 11.318 -0.2662 -1.8842 0.7389 9405TIP3 OH284788 1.405 1.866 2.595 0.7356 0.3057 0.3176 9405TIP3 H184789 1.334 1.825 2.545 1.0237 0.6005 -0.3483 9405TIP3 H284790 1.458 1.910 2.529 0.8376 1.1520 0.9509 9406TIP3 OH284791 4.074 6.974 9.274 -0.1519 -0.7875 -0.0844 9406TIP3 H184792 4.033 6.946 9.356 -1.3202 1.2687 0.0801 9406TIP3 H284793 4.113 6.893 9.239 -0.8644 -2.0052 1.7511 9407TIP3 OH284794 5.360 2.487 11.827 0.4617 0.1286 -0.0472 9407TIP3 H184795 5.285 2.437 11.862 0.3492 0.7956 0.6896 9407TIP3 H284796 5.320 2.552 11.770 0.5401 -0.0461 -0.2995 9408TIP3 OH284797 5.585 3.996 1.091 -0.1687 0.5935 -0.2157 9408TIP3 H184798 5.577 4.075 1.036 0.7557 0.9467 0.1373 9408TIP3 H284799 5.500 3.953 1.084 -0.7703 1.7508 -0.2326 9409TIP3 OH284800 8.254 7.981 1.002 0.8627 0.2436 0.5582 9409TIP3 H184801 8.336 8.029 0.998 1.1453 -0.1076 1.7815 9409TIP3 H284802 8.255 7.937 1.087 -1.9170 2.6220 2.0207 9410TIP3 OH284803 3.799 1.061 3.555 0.4056 -0.0843 0.1149 9410TIP3 H184804 3.794 1.146 3.598 -0.3986 0.0537 -0.2444 9410TIP3 H284805 3.826 1.001 3.625 -1.2859 0.0696 0.9506 9411TIP3 OH284806 6.258 11.497 11.399 -0.1925 -0.1813 0.2300 9411TIP3 H184807 6.233 11.531 11.485 -0.5773 -0.1720 0.1175 9411TIP3 H284808 6.299 11.413 11.418 -0.5544 -0.3238 0.4043 9412TIP3 OH284809 6.338 11.640 3.237 0.4583 0.0386 0.3743 9412TIP3 H184810 6.271 11.679 3.181 0.4745 -1.3841 -0.7142 9412TIP3 H284811 6.421 11.665 3.196 0.6806 1.9693 1.8333 9413TIP3 OH284812 9.374 9.368 12.811 -0.3723 -0.2220 -0.3547 9413TIP3 H184813 9.327 9.361 12.728 -0.8463 1.6529 -0.2667 9413TIP3 H284814 9.326 9.433 12.861 1.4968 0.7125 0.3045 9414TIP3 OH284815 7.005 7.065 3.489 -0.7732 0.4446 -0.2158 9414TIP3 H184816 7.084 7.119 3.482 -0.1405 0.2579 3.6575 9414TIP3 H284817 7.033 6.977 3.463 0.4320 0.3416 1.3013 9415TIP3 OH284818 6.100 11.315 2.611 -0.4134 -0.3374 0.4321 9415TIP3 H184819 6.163 11.273 2.553 1.2186 1.1635 1.0269 9415TIP3 H284820 6.073 11.394 2.565 -0.1880 0.1406 1.1023 9416TIP3 OH284821 9.122 11.645 4.637 -0.0684 0.3263 0.5897 9416TIP3 H184822 9.060 11.712 4.667 0.1193 -0.0145 1.7562 9416TIP3 H284823 9.208 11.685 4.647 -0.0670 0.9556 -1.4227 9417TIP3 OH284824 3.762 10.158 8.287 -0.3251 0.1290 0.2949 9417TIP3 H184825 3.711 10.082 8.315 -1.3287 -0.0235 -1.8246 9417TIP3 H284826 3.710 10.233 8.316 -1.1648 -0.0264 -0.7536 9418TIP3 OH284827 0.841 9.538 12.901 -0.5762 -0.3515 0.0864 9418TIP3 H184828 0.809 9.586 12.825 1.5153 -1.0543 -1.3318 9418TIP3 H284829 0.855 9.449 12.869 0.7891 -0.5528 1.1429 9419TIP3 OH284830 3.716 1.128 0.081 1.2219 -0.0171 0.5109 9419TIP3 H184831 3.719 1.045 0.129 2.1976 1.2798 2.8835 9419TIP3 H284832 3.649 1.179 0.126 1.8950 1.1181 0.2677 9420TIP3 OH284833 4.694 9.226 4.108 0.2264 -0.3650 0.2520 9420TIP3 H184834 4.758 9.164 4.141 -0.9959 -1.4462 0.6835 9420TIP3 H284835 4.737 9.311 4.114 2.1440 -1.2017 -0.8950 9421TIP3 OH284836 10.429 8.413 1.461 0.0411 0.2685 -0.2000 9421TIP3 H184837 10.520 8.427 1.488 0.0032 -0.6895 0.4466 9421TIP3 H284838 10.388 8.499 1.472 0.1284 0.0380 2.4706 9422TIP3 OH284839 10.823 8.143 12.106 -0.4925 -0.1618 0.2837 9422TIP3 H184840 10.865 8.096 12.034 -0.5634 -1.7326 1.2143 9422TIP3 H284841 10.736 8.105 12.112 -0.2186 -0.6256 1.6806 9423TIP3 OH284842 9.341 10.906 9.329 0.2348 -0.1771 -0.8458 9423TIP3 H184843 9.247 10.901 9.314 0.1715 -1.8118 -0.1303 9423TIP3 H284844 9.361 10.999 9.326 -1.3279 0.1726 -1.4094 9424TIP3 OH284845 6.866 0.966 3.037 0.2552 0.5648 -0.4802 9424TIP3 H184846 6.816 1.009 3.107 1.2641 0.8643 0.0776 9424TIP3 H284847 6.872 0.875 3.063 0.0557 0.5440 -0.5105 9425TIP3 OH284848 3.749 3.678 9.700 0.5432 -0.3265 0.0473 9425TIP3 H184849 3.666 3.718 9.726 0.2768 -0.4808 -0.5271 9425TIP3 H284850 3.803 3.751 9.669 1.1074 -0.0542 1.6062 9426TIP3 OH284851 4.566 10.788 3.970 -0.1191 -0.4841 0.1523 9426TIP3 H184852 4.632 10.747 3.915 -1.1055 0.5653 -1.9098 9426TIP3 H284853 4.485 10.780 3.920 -0.8993 1.2533 1.0641 9427TIP3 OH284854 7.453 10.051 0.276 -0.2441 0.2819 -0.1194 9427TIP3 H184855 7.416 9.981 0.329 -0.1811 0.8864 0.7444 9427TIP3 H284856 7.437 10.024 0.186 -1.5944 -0.0944 0.2181 9428TIP3 OH284857 11.124 9.625 9.696 -0.8503 0.0009 0.0094 9428TIP3 H184858 11.114 9.530 9.692 -0.9723 0.0682 -2.7664 9428TIP3 H284859 11.086 9.657 9.614 -2.4431 2.6276 1.6036 9429TIP3 OH284860 9.324 11.142 12.774 -0.1163 -0.2783 0.7964 9429TIP3 H184861 9.311 11.192 12.855 1.6148 2.6738 -0.5513 9429TIP3 H284862 9.419 11.143 12.761 -0.4237 1.3748 -2.3134 9430TIP3 OH284863 8.073 9.355 3.553 0.5199 0.4601 0.3633 9430TIP3 H184864 8.053 9.355 3.646 -1.1131 3.2332 0.1356 9430TIP3 H284865 8.055 9.266 3.524 0.7313 -0.3624 2.6230 9431TIP3 OH284866 3.153 0.589 13.139 -0.4862 0.4724 0.5038 9431TIP3 H184867 3.074 0.621 13.096 -2.4222 -2.5581 1.4636 9431TIP3 H284868 3.163 0.645 13.216 -0.4557 2.1465 -0.6554 9432TIP3 OH284869 10.371 11.070 12.539 -0.3107 0.5850 0.0899 9432TIP3 H184870 10.422 10.996 12.504 -0.9948 -0.4503 1.1721 9432TIP3 H284871 10.284 11.033 12.555 0.0242 0.8753 3.0794 9433TIP3 OH284872 5.326 4.801 9.880 -0.0041 0.7317 0.0990 9433TIP3 H184873 5.296 4.775 9.967 2.1609 0.7764 0.9219 9433TIP3 H284874 5.419 4.824 9.892 1.3992 -2.4786 -2.7771 9434TIP3 OH284875 5.689 4.714 12.325 -0.3229 0.0004 0.0248 9434TIP3 H184876 5.666 4.802 12.354 0.5768 0.0433 0.6322 9434TIP3 H284877 5.651 4.656 12.390 -1.9128 -0.1625 -0.9765 9435TIP3 OH284878 9.149 6.658 8.084 -0.5632 0.2319 0.0927 9435TIP3 H184879 9.054 6.667 8.076 -0.3069 1.7360 -2.5179 9435TIP3 H284880 9.183 6.689 8.000 2.2488 -0.5181 0.8376 9436TIP3 OH284881 7.023 2.511 4.410 0.0093 0.0901 -0.3126 9436TIP3 H184882 7.000 2.467 4.492 1.6623 0.3205 0.2976 9436TIP3 H284883 7.041 2.602 4.436 0.1197 0.2713 -1.0023 9437TIP3 OH284884 0.089 8.211 1.160 0.2392 0.0518 0.5110 9437TIP3 H184885 0.167 8.158 1.178 -1.4477 -3.1216 -0.7303 9437TIP3 H284886 0.024 8.179 1.223 -0.2793 2.3547 1.2522 9438TIP3 OH284887 5.248 2.171 3.431 -0.4104 -0.6355 -0.2993 9438TIP3 H184888 5.294 2.214 3.359 0.9548 -2.6965 -0.7507 9438TIP3 H284889 5.292 2.087 3.441 -1.4924 -1.0115 2.0267 9439TIP3 OH284890 0.174 7.070 12.276 0.3967 0.5755 0.2527 9439TIP3 H184891 0.093 7.099 12.235 0.6005 -0.0673 -0.6578 9439TIP3 H284892 0.153 6.986 12.316 1.1270 -0.8114 -2.0637 9440TIP3 OH284893 6.389 7.856 11.649 -0.3513 0.0713 0.0111 9440TIP3 H184894 6.340 7.779 11.621 -0.8570 0.3170 0.2121 9440TIP3 H284895 6.327 7.928 11.643 -0.4707 0.1516 1.6944 9441TIP3 OH284896 6.104 1.286 11.581 0.4462 -0.6582 0.5130 9441TIP3 H184897 6.190 1.316 11.610 0.5760 -1.4896 1.0268 9441TIP3 H284898 6.120 1.251 11.493 0.5357 -0.3761 0.4156 9442TIP3 OH284899 0.071 6.547 3.895 -0.2325 -0.1647 0.9749 9442TIP3 H184900 0.121 6.502 3.964 -0.4113 -0.6919 0.7683 9442TIP3 H284901 0.128 6.542 3.818 -0.8855 -1.4221 0.5396 9443TIP3 OH284902 3.010 6.487 11.890 0.2229 -0.1380 -0.2014 9443TIP3 H184903 3.105 6.497 11.882 0.4555 -1.7345 0.1787 9443TIP3 H284904 2.973 6.558 11.838 1.6207 0.6811 -0.1144 9444TIP3 OH284905 5.664 11.719 10.436 0.5352 0.0752 -0.5054 9444TIP3 H184906 5.574 11.690 10.427 0.0983 0.4131 1.9421 9444TIP3 H284907 5.689 11.693 10.525 2.6755 0.4519 -0.9348 9445TIP3 OH284908 4.274 1.309 11.239 -0.2580 -0.0277 0.0067 9445TIP3 H184909 4.312 1.297 11.326 0.5493 1.6617 -0.0884 9445TIP3 H284910 4.180 1.301 11.254 -0.1272 0.0937 1.0175 9446TIP3 OH284911 1.663 0.434 3.480 -0.0555 -0.1260 0.7836 9446TIP3 H184912 1.667 0.389 3.565 -1.2693 0.2011 1.0236 9446TIP3 H284913 1.621 0.517 3.498 1.6920 0.9348 0.2346 9447TIP3 OH284914 5.821 9.944 4.770 -0.0467 0.2343 0.1616 9447TIP3 H184915 5.746 9.901 4.730 -1.0507 -0.1500 2.3272 9447TIP3 H284916 5.806 10.038 4.753 0.1384 0.0416 -1.2265 9448TIP3 OH284917 4.373 6.610 9.297 0.1074 0.0133 -0.5636 9448TIP3 H184918 4.449 6.616 9.239 -0.3087 -1.2157 -1.2613 9448TIP3 H284919 4.390 6.675 9.366 2.0344 -0.5975 -0.4159 9449TIP3 OH284920 2.401 9.823 10.690 -0.2980 -0.6458 -0.0951 9449TIP3 H184921 2.438 9.879 10.759 -0.8224 -0.8186 0.3315 9449TIP3 H284922 2.404 9.877 10.612 -0.6559 -0.0677 0.2836 9450TIP3 OH284923 5.816 3.183 12.599 0.5763 -0.9156 -0.3298 9450TIP3 H184924 5.886 3.235 12.639 0.1525 0.3682 -1.1732 9450TIP3 H284925 5.821 3.098 12.642 1.9784 -0.5114 0.3651 9451TIP3 OH284926 6.423 10.962 3.261 -0.5933 0.2508 0.5404 9451TIP3 H184927 6.380 11.019 3.197 0.2340 0.5909 0.2695 9451TIP3 H284928 6.470 11.022 3.319 -0.3331 -0.1184 0.7165 9452TIP3 OH284929 1.740 10.521 12.920 0.0684 0.2977 0.3293 9452TIP3 H184930 1.763 10.610 12.948 -1.8961 0.5843 1.1472 9452TIP3 H284931 1.673 10.534 12.853 0.6989 -0.5634 -0.4971 9453TIP3 OH284932 9.332 1.894 9.622 -0.0759 -0.1076 -0.5704 9453TIP3 H184933 9.393 1.824 9.602 0.5078 -0.2752 1.5290 9453TIP3 H284934 9.286 1.911 9.540 0.4446 -2.2679 -1.3654 9454TIP3 OH284935 11.820 3.859 1.144 0.1367 -0.4656 0.5583 9454TIP3 H184936 11.825 3.766 1.168 -0.0913 -0.2310 1.5819 9454TIP3 H284937 11.738 3.889 1.184 1.4925 0.8050 2.5980 9455TIP3 OH284938 5.567 8.251 11.879 0.6213 0.9157 0.4575 9455TIP3 H184939 5.472 8.238 11.874 0.9206 -1.1805 -1.0530 9455TIP3 H284940 5.580 8.298 11.961 -1.6072 -0.0445 1.4542 9456TIP3 OH284941 9.203 7.998 10.372 -0.4033 -0.4674 0.0708 9456TIP3 H184942 9.195 7.917 10.422 0.7606 -1.0909 -0.6983 9456TIP3 H284943 9.291 8.031 10.393 -1.1527 1.0493 1.0008 9457TIP3 OH284944 3.758 7.426 12.471 0.3372 0.5362 0.8192 9457TIP3 H184945 3.749 7.489 12.543 1.7332 0.4916 1.0543 9457TIP3 H284946 3.795 7.348 12.511 -2.4097 -0.9047 0.7393 9458TIP3 OH284947 6.711 9.986 10.731 -0.0311 -0.1866 -0.2320 9458TIP3 H184948 6.669 10.066 10.700 -1.3254 0.4493 2.7468 9458TIP3 H284949 6.737 10.006 10.821 0.4598 -2.8026 0.2984 9459TIP3 OH284950 5.806 9.592 11.003 0.2712 0.9999 -0.4182 9459TIP3 H184951 5.840 9.629 11.084 -0.1296 1.2573 -0.3640 9459TIP3 H284952 5.769 9.667 10.956 -1.1298 0.6016 -0.0209 9460TIP3 OH284953 2.554 0.359 2.771 0.2845 0.4902 0.0156 9460TIP3 H184954 2.461 0.366 2.792 0.5703 1.1351 1.1791 9460TIP3 H284955 2.563 0.402 2.686 -0.0939 2.9823 1.1326 9461TIP3 OH284956 1.635 5.208 11.856 0.2866 0.2551 -0.1322 9461TIP3 H184957 1.682 5.235 11.777 0.5425 0.5362 0.1173 9461TIP3 H284958 1.560 5.268 11.861 -0.5364 -0.6569 -0.9385 9462TIP3 OH284959 11.341 10.055 2.259 0.4102 -0.0503 -0.1830 9462TIP3 H184960 11.429 10.093 2.254 0.7019 -0.7713 -0.7732 9462TIP3 H284961 11.356 9.962 2.272 -0.2565 -0.2420 -0.7036 9463TIP3 OH284962 7.952 2.572 9.539 0.3799 -0.6687 -0.0651 9463TIP3 H184963 8.031 2.577 9.485 0.6428 -2.9322 -0.0053 9463TIP3 H284964 7.880 2.579 9.477 0.6275 0.1212 -0.2757 9464TIP3 OH284965 11.651 5.682 1.889 0.0095 -0.2239 -0.4565 9464TIP3 H184966 11.692 5.696 1.804 -2.1160 -0.0147 -1.5036 9464TIP3 H284967 11.664 5.590 1.908 0.7462 -0.2094 -0.8602 9465TIP3 OH284968 2.712 9.248 3.536 -0.3451 0.6361 0.2559 9465TIP3 H184969 2.792 9.196 3.539 -0.6096 0.2356 0.3579 9465TIP3 H284970 2.681 9.240 3.446 -0.6228 0.2641 0.3872 9466TIP3 OH284971 3.753 4.871 3.408 0.2187 -0.5445 -0.4169 9466TIP3 H184972 3.735 4.947 3.353 0.9257 -1.0712 -1.4076 9466TIP3 H284973 3.771 4.908 3.495 -1.3657 0.2646 -0.4002 9467TIP3 OH284974 6.870 4.921 10.869 -0.1047 -0.8564 -0.8815 9467TIP3 H184975 6.924 4.850 10.906 0.7320 0.1231 -0.1645 9467TIP3 H284976 6.837 4.885 10.787 0.3049 -2.0816 -0.5377 9468TIP3 OH284977 10.121 4.567 10.592 -0.4109 -0.1214 0.0577 9468TIP3 H184978 10.192 4.505 10.574 0.5464 1.1047 -0.5655 9468TIP3 H284979 10.075 4.575 10.509 -3.4357 -3.3683 1.1822 9469TIP3 OH284980 3.493 9.735 3.154 0.5305 0.0424 -0.3848 9469TIP3 H184981 3.503 9.828 3.136 -0.9591 0.1798 -0.6292 9469TIP3 H284982 3.426 9.731 3.222 -0.0736 -0.8876 -1.0140 9470TIP3 OH284983 5.858 11.259 10.941 -0.2931 0.1604 -0.0721 9470TIP3 H184984 5.846 11.354 10.941 -3.0924 -0.1134 -0.3391 9470TIP3 H284985 5.854 11.234 10.849 -0.7621 -0.3354 0.0798 9471TIP3 OH284986 3.684 8.195 12.988 0.0265 0.1885 -0.1463 9471TIP3 H184987 3.650 8.259 13.050 1.6097 0.0086 0.9642 9471TIP3 H284988 3.635 8.115 13.007 -0.2346 0.4191 0.1601 9472TIP3 OH284989 7.596 4.145 2.745 0.3895 -0.2814 0.0007 9472TIP3 H184990 7.532 4.080 2.775 -1.5471 1.3473 -0.3844 9472TIP3 H284991 7.622 4.115 2.658 1.3422 -1.7310 0.7218 9473TIP3 OH284992 0.042 4.179 8.124 0.4914 0.0450 -0.2233 9473TIP3 H184993 0.104 4.236 8.078 -0.8879 0.7235 -1.3418 9473TIP3 H284994 -0.043 4.202 8.086 -0.6156 0.0086 2.0958 9474TIP3 OH284995 4.146 3.691 0.770 0.8301 0.3460 0.2277 9474TIP3 H184996 4.113 3.638 0.842 0.8264 0.3784 0.2501 9474TIP3 H284997 4.202 3.632 0.720 0.5139 0.2128 0.0294 9475TIP3 OH284998 7.898 7.905 11.886 0.5155 0.0482 -0.3488 9475TIP3 H184999 7.934 7.866 11.966 -0.9453 1.3365 0.9932 9475TIP3 H285000 7.947 7.986 11.875 -0.1710 0.5165 -0.0018 9476TIP3 OH285001 7.509 2.526 3.298 -0.5964 0.1494 -0.1378 9476TIP3 H185002 7.449 2.555 3.229 -1.6686 0.7633 1.0245 9476TIP3 H285003 7.586 2.582 3.287 -1.1277 0.8726 -0.2753 9477TIP3 OH285004 5.776 5.192 10.967 -0.3887 -0.7194 -0.4124 9477TIP3 H185005 5.686 5.160 10.970 -0.5013 -0.3634 0.1832 9477TIP3 H285006 5.778 5.253 10.894 -1.7579 2.4853 1.9778 9478TIP3 OH285007 11.094 5.204 2.594 0.2467 -0.4822 0.3445 9478TIP3 H185008 11.174 5.189 2.544 -1.4300 -0.6938 -2.5206 9478TIP3 H285009 11.089 5.299 2.605 0.5909 -0.4161 -0.0394 9479TIP3 OH285010 0.346 0.703 1.687 1.1770 -0.1591 -0.7501 9479TIP3 H185011 0.351 0.646 1.610 0.4373 -1.2430 -0.0073 9479TIP3 H285012 0.431 0.693 1.730 2.3602 1.9191 -2.3875 9480TIP3 OH285013 9.187 4.871 0.335 -0.0862 -0.4720 -0.1355 9480TIP3 H185014 9.174 4.941 0.271 1.3216 0.4622 0.5707 9480TIP3 H285015 9.159 4.791 0.289 0.4724 0.2277 -1.7614 9481TIP3 OH285016 9.773 4.737 1.493 -0.1898 0.2538 0.0550 9481TIP3 H185017 9.700 4.681 1.467 -0.2947 -0.1497 1.1718 9481TIP3 H285018 9.780 4.726 1.587 0.7565 0.9724 0.0898 9482TIP3 OH285019 0.133 8.409 8.422 0.4549 0.5693 -0.1360 9482TIP3 H185020 0.066 8.430 8.356 1.3994 0.4631 -1.1633 9482TIP3 H285021 0.199 8.360 8.373 0.9912 0.1417 0.9973 9483TIP3 OH285022 7.735 3.984 1.267 -0.0290 -0.0319 -0.1391 9483TIP3 H185023 7.823 4.004 1.299 -0.6072 1.6037 0.5412 9483TIP3 H285024 7.678 4.043 1.316 -1.4705 -0.7584 -0.8752 9484TIP3 OH285025 6.189 5.183 10.653 0.2787 0.4223 0.2102 9484TIP3 H185026 6.247 5.147 10.586 0.9952 -0.5282 1.2993 9484TIP3 H285027 6.168 5.271 10.622 2.0879 0.6941 -0.3684 9485TIP3 OH285028 6.095 0.004 1.753 0.0744 0.1205 0.1783 9485TIP3 H185029 6.179 -0.033 1.725 0.0367 -0.4161 0.7565 9485TIP3 H285030 6.064 0.053 1.677 -0.0249 -1.2916 -0.7262 9486TIP3 OH285031 8.891 1.266 12.273 -0.1016 0.0557 0.6681 9486TIP3 H185032 8.892 1.298 12.363 1.6733 0.8927 0.3967 9486TIP3 H285033 8.912 1.343 12.220 1.2764 -0.8941 -0.2503 9487TIP3 OH285034 0.767 2.390 3.580 -0.3022 0.2722 0.1186 9487TIP3 H185035 0.689 2.446 3.581 -0.9589 -0.6187 -0.2336 9487TIP3 H285036 0.776 2.361 3.671 -1.1693 -0.6651 -0.0734 9488TIP3 OH285037 2.235 3.046 1.016 0.0288 -0.0472 0.5267 9488TIP3 H185038 2.191 2.971 0.975 -0.8828 -0.6905 2.5240 9488TIP3 H285039 2.169 3.082 1.076 0.9417 1.4668 0.6587 9489TIP3 OH285040 6.151 7.337 12.116 -0.0879 0.8855 -0.5220 9489TIP3 H185041 6.106 7.378 12.189 -2.2253 -0.8268 -0.7811 9489TIP3 H285042 6.199 7.264 12.154 -1.0736 0.0892 -0.7631 9490TIP3 OH285043 8.146 3.385 10.670 -0.2754 -0.2669 0.3675 9490TIP3 H185044 8.174 3.310 10.723 -0.2709 -0.9370 -0.5704 9490TIP3 H285045 8.052 3.392 10.687 -0.2129 -0.2696 0.7194 9491TIP3 OH285046 4.745 10.855 3.592 0.2924 0.8219 -0.5104 9491TIP3 H185047 4.823 10.910 3.595 0.2912 0.8880 -1.2981 9491TIP3 H285048 4.672 10.916 3.590 0.2451 0.7710 -0.3022 9492TIP3 OH285049 2.747 9.746 10.094 0.1499 0.2186 0.1259 9492TIP3 H185050 2.741 9.807 10.021 -1.4553 0.2894 0.2870 9492TIP3 H285051 2.840 9.721 10.097 0.1542 -0.2762 -2.3023 9493TIP3 OH285052 7.658 7.258 11.654 -0.5347 -0.2340 -0.1094 9493TIP3 H185053 7.665 7.229 11.563 -2.4983 0.2727 -0.4623 9493TIP3 H285054 7.574 7.303 11.659 0.9112 2.5544 1.2072 9494TIP3 OH285055 6.688 0.752 2.868 0.1356 -0.5729 0.3154 9494TIP3 H185056 6.728 0.832 2.834 0.4782 -0.5560 0.7555 9494TIP3 H285057 6.606 0.743 2.819 0.5343 -0.4472 -0.3916 9495TIP3 OH285058 7.709 5.325 11.418 0.0278 0.7603 -0.0104 9495TIP3 H185059 7.741 5.384 11.486 0.6196 0.6011 -0.1411 9495TIP3 H285060 7.782 5.318 11.357 0.6999 -1.6145 0.9755 9496TIP3 OH285061 1.059 7.440 10.625 -0.4605 0.3329 0.3333 9496TIP3 H185062 1.058 7.528 10.664 0.0630 1.2156 -1.5241 9496TIP3 H285063 1.149 7.411 10.637 0.0629 1.1678 -1.3243 9497TIP3 OH285064 8.900 3.662 11.415 0.3956 -0.5914 -0.3807 9497TIP3 H185065 8.929 3.751 11.398 0.4042 -0.1170 1.8071 9497TIP3 H285066 8.941 3.609 11.347 2.6031 0.7114 -0.1454 9498TIP3 OH285067 7.007 9.650 2.665 0.2011 0.2719 -0.5010 9498TIP3 H185068 7.025 9.634 2.573 -0.0102 1.1193 -0.7046 9498TIP3 H285069 6.912 9.665 2.669 -0.1676 -1.8809 0.2027 9499TIP3 OH285070 6.548 10.493 0.842 0.2299 -0.3490 0.3745 9499TIP3 H185071 6.456 10.471 0.830 0.5925 -1.7479 -0.0627 9499TIP3 H285072 6.557 10.510 0.936 -0.8746 2.0090 0.1448 9500TIP3 OH285073 9.580 0.611 11.513 0.9570 -0.1755 0.7414 9500TIP3 H185074 9.556 0.524 11.481 -0.7936 0.3921 0.3770 9500TIP3 H285075 9.667 0.628 11.476 1.3691 -1.7971 0.9094 9501TIP3 OH285076 2.049 8.066 4.227 -0.0614 0.0933 -0.8051 9501TIP3 H185077 2.122 8.074 4.288 0.1011 -0.4723 -0.9189 9501TIP3 H285078 2.030 7.972 4.224 -1.6699 0.3511 0.2404 9502TIP3 OH285079 0.004 4.708 9.168 0.4333 -0.3305 -0.0132 9502TIP3 H185080 0.027 4.789 9.213 1.3628 -0.9030 0.5795 9502TIP3 H285081 0.072 4.698 9.101 0.1290 -0.4591 -0.3062 9503TIP3 OH285082 3.496 8.434 9.904 0.0209 -0.6461 -0.1523 9503TIP3 H185083 3.503 8.370 9.975 -2.0463 1.0084 1.7139 9503TIP3 H285084 3.548 8.509 9.935 0.5110 -0.5344 -1.2204 9504TIP3 OH285085 5.732 3.646 10.752 -0.0974 0.4202 0.6638 9504TIP3 H185086 5.815 3.691 10.769 -0.4913 1.4429 -0.0247 9504TIP3 H285087 5.724 3.584 10.823 1.0079 0.6821 1.0393 9505TIP3 OH285088 2.175 2.725 0.617 0.1820 0.2830 0.0480 9505TIP3 H185089 2.159 2.733 0.523 -0.7524 1.0665 0.2600 9505TIP3 H285090 2.101 2.675 0.650 0.2392 0.4512 0.4379 9506TIP3 OH285091 0.853 4.293 10.076 0.6346 0.2548 -0.1226 9506TIP3 H185092 0.875 4.278 9.984 -0.9716 1.4242 -0.7393 9506TIP3 H285093 0.860 4.206 10.116 1.3587 -0.2803 -1.3331 9507TIP3 OH285094 0.664 0.864 3.213 -0.0013 -0.4822 0.2595 9507TIP3 H185095 0.734 0.896 3.156 0.6989 0.0667 1.3768 9507TIP3 H285096 0.698 0.878 3.302 -0.9333 -1.5725 0.8098 9508TIP3 OH285097 7.775 4.599 3.072 0.1577 -0.0800 -0.1960 9508TIP3 H185098 7.855 4.573 3.118 -0.8727 -1.0219 1.1248 9508TIP3 H285099 7.780 4.553 2.988 1.6702 1.0074 -0.7341 9509TIP3 OH285100 11.411 9.145 8.915 -0.0975 -0.4354 0.0150 9509TIP3 H185101 11.400 9.051 8.930 2.6662 -0.7741 0.3746 9509TIP3 H285102 11.389 9.158 8.822 -0.7293 -1.3665 0.0264 9510TIP3 OH285103 5.728 4.988 1.681 0.3109 0.3858 0.4798 9510TIP3 H185104 5.794 5.027 1.738 -0.0869 2.6338 -0.5234 9510TIP3 H285105 5.686 5.062 1.638 -2.0274 -1.0547 0.1335 9511TIP3 OH285106 10.617 3.777 2.020 0.2921 0.4497 -0.6458 9511TIP3 H185107 10.666 3.852 1.986 -0.5385 0.6500 -1.4501 9511TIP3 H285108 10.612 3.792 2.114 3.0666 -0.3623 -0.2889 9512TIP3 OH285109 6.158 10.156 11.829 -0.1388 0.4360 -0.5250 9512TIP3 H185110 6.080 10.144 11.884 0.0213 0.6156 -0.2531 9512TIP3 H285111 6.126 10.203 11.752 -0.3533 0.2516 -0.5480 9513TIP3 OH285112 6.278 10.504 2.369 0.5184 0.0103 0.1702 9513TIP3 H185113 6.328 10.440 2.418 -0.0648 1.0276 2.1849 9513TIP3 H285114 6.325 10.586 2.381 0.6723 0.1963 -1.4871 9514TIP3 OH285115 4.209 6.229 2.394 0.3414 0.2549 -0.1814 9514TIP3 H185116 4.201 6.312 2.346 1.1563 -1.0871 -2.8446 9514TIP3 H285117 4.304 6.216 2.403 0.2169 0.3902 1.7954 9515TIP3 OH285118 4.942 6.200 0.939 -0.4800 0.0577 -0.0686 9515TIP3 H185119 5.034 6.179 0.925 -0.9118 -0.7003 -2.0732 9515TIP3 H285120 4.941 6.248 1.022 1.6418 -0.3218 0.2355 9516TIP3 OH285121 5.882 8.631 4.611 -0.2983 -0.9566 -0.3843 9516TIP3 H185122 5.800 8.668 4.578 -0.4329 -0.5446 0.3872 9516TIP3 H285123 5.949 8.696 4.588 -0.1151 -1.4551 -1.3272 9517TIP3 OH285124 7.252 7.129 11.938 -0.2302 -0.3674 0.3187 9517TIP3 H185125 7.244 7.155 12.030 -1.8805 2.1281 -0.4498 9517TIP3 H285126 7.306 7.197 11.898 0.1478 -1.2190 -0.6800 9518TIP3 OH285127 5.064 5.345 4.774 -0.1516 -0.0919 -0.5179 9518TIP3 H185128 4.985 5.359 4.826 -1.3508 0.9738 -2.4923 9518TIP3 H285129 5.136 5.349 4.838 -1.5070 1.2850 1.0304 9519TIP3 OH285130 4.301 10.598 12.372 0.0503 -0.0189 -0.1872 9519TIP3 H185131 4.346 10.617 12.454 -0.1180 3.2203 -0.7034 9519TIP3 H285132 4.370 10.586 12.307 0.2032 0.4706 -0.1186 9520TIP3 OH285133 8.511 10.681 9.136 0.1515 0.3171 -0.0630 9520TIP3 H185134 8.446 10.697 9.068 0.0588 0.2065 0.0005 9520TIP3 H285135 8.593 10.714 9.099 -0.1526 1.5443 0.3187 9521TIP3 OH285136 0.065 5.208 9.900 0.0389 -0.1329 0.4148 9521TIP3 H185137 -0.029 5.188 9.890 -0.2404 1.3817 -0.2862 9521TIP3 H285138 0.068 5.303 9.907 1.6050 -0.0895 -0.4872 9522TIP3 OH285139 7.630 7.378 1.186 -0.5251 0.3226 -0.5925 9522TIP3 H185140 7.537 7.400 1.194 -0.6652 -0.0132 -1.2275 9522TIP3 H285141 7.634 7.283 1.197 -0.0584 0.4961 0.9899 9523TIP3 OH285142 4.430 2.026 1.371 -0.1295 -0.1980 -0.3743 9523TIP3 H185143 4.517 2.053 1.400 0.1029 -2.1735 0.9499 9523TIP3 H285144 4.372 2.057 1.441 0.0943 -2.5959 0.9673 9524TIP3 OH285145 11.742 9.940 2.693 0.0766 0.0089 -0.1887 9524TIP3 H185146 11.691 9.932 2.774 -1.3840 -0.7473 -1.1292 9524TIP3 H285147 11.832 9.922 2.719 -0.2142 0.7568 1.4361 9525TIP3 OH285148 9.942 10.781 11.997 -0.2537 -0.0548 -0.7398 9525TIP3 H185149 9.932 10.703 11.942 2.4732 -1.0424 -0.0302 9525TIP3 H285150 10.034 10.806 11.985 0.5376 -0.3712 3.3050 9526TIP3 OH285151 11.253 2.629 9.096 -0.1865 0.6088 -0.8034 9526TIP3 H185152 11.212 2.621 9.182 -0.8990 2.6202 -0.9120 9526TIP3 H285153 11.183 2.662 9.039 0.7236 0.9426 -1.7595 9527TIP3 OH285154 5.976 7.973 3.722 0.7440 0.3417 -0.8276 9527TIP3 H185155 5.888 8.005 3.702 0.9027 -0.2053 -2.5934 9527TIP3 H285156 6.033 8.022 3.662 1.4217 -0.5557 -0.9390 9528TIP3 OH285157 5.734 8.332 4.403 0.7505 0.7934 -0.1499 9528TIP3 H185158 5.677 8.273 4.354 0.0839 2.2082 -1.1177 9528TIP3 H285159 5.677 8.371 4.469 0.8088 1.5618 -0.5540 9529TIP3 OH285160 8.782 7.385 2.564 -0.2859 -0.2922 -0.1653 9529TIP3 H185161 8.859 7.421 2.608 -0.7033 2.4411 -1.4438 9529TIP3 H285162 8.727 7.461 2.546 -3.1848 -2.1013 0.4212 9530TIP3 OH285163 4.508 11.352 11.751 -0.0781 -0.4450 -0.2551 9530TIP3 H185164 4.434 11.293 11.761 0.1807 -0.5726 1.1181 9530TIP3 H285165 4.495 11.419 11.818 1.7094 -1.2296 0.9615 9531TIP3 OH285166 7.233 1.077 9.770 0.0663 -0.2941 -0.3378 9531TIP3 H185167 7.164 1.138 9.796 0.2141 0.0814 -0.8162 9531TIP3 H285168 7.278 1.121 9.698 0.7344 -0.5835 -0.1050 9532TIP3 OH285169 2.334 8.293 12.815 -0.2727 0.3044 -0.5565 9532TIP3 H185170 2.376 8.234 12.877 2.2281 1.3086 -1.1442 9532TIP3 H285171 2.257 8.246 12.784 0.6512 -1.8991 0.2982 9533TIP3 OH285172 6.268 7.052 11.586 0.5277 0.5732 -0.1606 9533TIP3 H185173 6.173 7.047 11.595 0.7016 -0.2604 1.6526 9533TIP3 H285174 6.294 7.127 11.639 0.9245 0.4512 -0.1761 9534TIP3 OH285175 2.128 7.749 12.141 0.7535 -0.2017 -0.8625 9534TIP3 H185176 2.117 7.688 12.214 2.1324 0.2212 -0.2822 9534TIP3 H285177 2.056 7.727 12.081 -1.0776 0.1413 1.0726 9535TIP3 OH285178 1.602 10.303 1.893 -0.4235 0.0308 0.4878 9535TIP3 H185179 1.511 10.313 1.924 0.3143 -0.3075 3.0253 9535TIP3 H285180 1.609 10.211 1.870 -0.7099 0.0335 0.3830 9536TIP3 OH285181 1.853 9.022 2.982 0.0998 0.0709 -0.0058 9536TIP3 H185182 1.891 8.938 3.004 1.9964 0.6131 -0.9533 9536TIP3 H285183 1.849 9.021 2.886 -0.8405 0.6473 0.0231 9537TIP3 OH285184 1.645 7.708 2.419 0.1503 0.2839 0.4085 9537TIP3 H185185 1.710 7.649 2.458 -0.3174 -0.6485 -0.1925 9537TIP3 H285186 1.618 7.765 2.492 1.0646 0.1775 0.8466 9538TIP3 OH285187 4.587 10.440 11.192 0.1506 0.2702 0.2901 9538TIP3 H185188 4.660 10.478 11.142 -0.4840 0.7638 -0.2852 9538TIP3 H285189 4.581 10.496 11.269 0.5844 0.0319 0.4999 9539TIP3 OH285190 2.990 3.372 12.510 -0.5078 -1.1340 0.2976 9539TIP3 H185191 3.053 3.311 12.470 0.5796 -1.3568 2.2213 9539TIP3 H285192 2.919 3.316 12.541 0.6919 -1.5602 2.4479 9540TIP3 OH285193 0.303 4.563 1.162 -0.2631 -0.1268 -0.4431 9540TIP3 H185194 0.353 4.614 1.225 -1.3226 1.2775 -0.6945 9540TIP3 H285195 0.312 4.611 1.079 -0.4472 -0.9117 -0.9309 9541TIP3 OH285196 9.333 5.541 11.432 0.7434 0.7331 -0.0798 9541TIP3 H185197 9.367 5.452 11.446 0.2097 0.6492 0.7652 9541TIP3 H285198 9.322 5.576 11.520 0.3707 1.4174 -0.3927 9542TIP3 OH285199 11.743 3.715 9.241 0.6148 0.5217 0.0216 9542TIP3 H185200 11.787 3.787 9.286 0.0911 2.1768 -1.9471 9542TIP3 H285201 11.651 3.740 9.239 0.4452 -0.1223 -0.8473 9543TIP3 OH285202 8.743 3.329 11.490 -0.2858 0.6453 0.2733 9543TIP3 H185203 8.721 3.236 11.491 -2.5995 1.1321 0.2388 9543TIP3 H285204 8.725 3.357 11.400 2.5515 0.7503 -0.3766 9544TIP3 OH285205 11.576 5.247 11.567 -0.3644 0.7489 0.4381 9544TIP3 H185206 11.490 5.230 11.606 -0.1460 -2.1394 -0.0760 9544TIP3 H285207 11.591 5.340 11.581 -2.6715 0.9371 2.3586 9545TIP3 OH285208 6.798 9.990 0.260 0.2027 -0.2695 0.4987 9545TIP3 H185209 6.811 9.923 0.193 0.8769 0.4976 -0.1597 9545TIP3 H285210 6.735 9.951 0.321 0.7343 -1.5627 0.2446 9546TIP3 OH285211 5.651 10.136 3.145 -0.5088 -0.9111 -0.2592 9546TIP3 H185212 5.734 10.136 3.192 -1.1757 0.1205 0.9747 9546TIP3 H285213 5.667 10.082 3.067 1.6654 0.3271 -0.7285 9547TIP3 OH285214 8.453 6.211 9.280 0.0104 -0.0909 -0.4566 9547TIP3 H185215 8.395 6.273 9.324 0.0734 -0.1539 -0.2837 9547TIP3 H285216 8.529 6.204 9.338 0.3068 0.1949 -0.8169 9548TIP3 OH285217 3.922 5.688 12.777 0.0492 0.3076 -0.0991 9548TIP3 H185218 3.874 5.702 12.695 -0.2616 -0.3567 -0.0325 9548TIP3 H285219 3.854 5.669 12.841 0.4542 -1.8993 -0.2523 9549TIP3 OH285220 7.293 7.486 2.832 0.1724 -0.4353 -0.3399 9549TIP3 H185221 7.242 7.490 2.752 0.6319 1.4791 -0.5740 9549TIP3 H285222 7.374 7.531 2.811 1.1381 -1.6381 0.6387 9550TIP3 OH285223 8.809 10.799 12.944 0.3607 0.0287 0.3923 9550TIP3 H185224 8.883 10.860 12.939 -0.1456 0.6065 -0.4359 9550TIP3 H285225 8.847 10.713 12.924 1.1196 0.0198 1.7911 9551TIP3 OH285226 11.506 7.444 12.769 0.3783 0.1129 0.1677 9551TIP3 H185227 11.534 7.368 12.820 -0.6644 -0.0771 0.4805 9551TIP3 H285228 11.573 7.511 12.787 0.4189 -0.1856 1.2047 9552TIP3 OH285229 10.099 5.464 12.848 0.5786 0.0375 -0.2682 9552TIP3 H185230 10.106 5.531 12.779 -0.8095 0.0152 -0.4646 9552TIP3 H285231 10.021 5.489 12.897 1.1821 -0.3206 0.9214 9553TIP3 OH285232 3.484 11.706 0.495 0.2086 0.0130 0.0245 9553TIP3 H185233 3.444 11.686 0.410 0.8058 0.5920 -0.4043 9553TIP3 H285234 3.461 11.631 0.550 -1.4700 0.3315 -0.1834 9554TIP3 OH285235 3.822 8.263 4.516 0.0232 0.1673 0.0331 9554TIP3 H185236 3.754 8.318 4.555 0.6095 1.9292 -1.3231 9554TIP3 H285237 3.802 8.261 4.423 0.9456 -0.5747 -0.1716 9555TIP3 OH285238 6.182 11.140 11.706 0.4133 -0.0684 -0.0737 9555TIP3 H185239 6.178 11.103 11.618 -0.6788 -1.5747 0.5777 9555TIP3 H285240 6.263 11.191 11.706 0.0732 0.5629 -2.1592 9556TIP3 OH285241 8.359 10.213 2.188 0.3284 -0.5116 -0.3751 9556TIP3 H185242 8.293 10.147 2.168 -0.1119 -0.4778 0.8588 9556TIP3 H285243 8.310 10.285 2.229 1.2629 -1.2942 2.3814 9557TIP3 OH285244 7.781 4.403 4.915 0.0388 -0.0832 0.1854 9557TIP3 H185245 7.758 4.443 4.999 0.5950 1.3639 -0.3170 9557TIP3 H285246 7.858 4.452 4.886 1.4923 -2.3128 0.0583 9558TIP3 OH285247 11.615 3.062 0.712 0.0987 -0.4384 -0.0409 9558TIP3 H185248 11.615 3.157 0.718 0.9177 -0.4414 0.0723 9558TIP3 H285249 11.706 3.037 0.725 -0.3520 -1.3491 1.6830 9559TIP3 OH285250 8.492 9.018 8.541 -0.0819 0.7628 0.4694 9559TIP3 H185251 8.532 9.104 8.535 -0.4938 0.8389 -1.7993 9559TIP3 H285252 8.557 8.958 8.505 -1.2167 0.6651 -1.5812 9560TIP3 OH285253 6.205 6.637 2.348 -0.2710 -0.0145 -0.0919 9560TIP3 H185254 6.124 6.687 2.338 -0.2163 0.1732 0.3744 9560TIP3 H285255 6.275 6.699 2.328 -0.2304 -0.1172 -0.2752 9561TIP3 OH285256 9.517 6.220 8.495 0.3097 0.7447 -0.1368 9561TIP3 H185257 9.530 6.198 8.587 0.5395 -1.7500 -0.6957 9561TIP3 H285258 9.605 6.237 8.462 0.4209 -0.0178 -0.2515 9562TIP3 OH285259 4.453 0.163 0.507 0.2705 -0.2130 0.0692 9562TIP3 H185260 4.477 0.232 0.445 -0.8183 0.4662 0.3774 9562TIP3 H285261 4.400 0.207 0.573 0.1735 -1.2115 0.6792 9563TIP3 OH285262 5.177 5.761 3.792 -0.5857 0.0759 -0.2011 9563TIP3 H185263 5.233 5.789 3.719 0.1488 -0.2725 0.2090 9563TIP3 H285264 5.133 5.841 3.821 0.0684 0.4626 -0.2355 9564TIP3 OH285265 3.448 1.674 4.372 -0.0829 0.1690 -0.1557 9564TIP3 H185266 3.418 1.759 4.403 -0.9929 -0.2963 0.2922 9564TIP3 H285267 3.457 1.622 4.452 -0.4136 -0.4236 -0.4990 9565TIP3 OH285268 11.272 8.496 12.845 -0.7507 0.3845 0.7843 9565TIP3 H185269 11.252 8.406 12.818 2.0743 -0.4122 1.0264 9565TIP3 H285270 11.195 8.546 12.819 -2.2801 -2.0228 0.2985 9566TIP3 OH285271 2.070 1.287 1.443 0.1884 0.1602 -0.0903 9566TIP3 H185272 2.150 1.333 1.466 1.3273 -1.9482 0.3994 9566TIP3 H285273 2.067 1.292 1.347 1.6998 -0.9302 -0.2263 9567TIP3 OH285274 1.602 9.979 11.560 -0.1448 -0.9401 0.1187 9567TIP3 H185275 1.648 10.045 11.508 0.2292 -0.9637 0.4175 9567TIP3 H285276 1.549 9.931 11.496 0.9493 -1.5290 -0.3816 9568TIP3 OH285277 4.306 8.264 10.678 0.4290 0.4063 -0.5623 9568TIP3 H185278 4.275 8.319 10.606 0.9196 0.8528 -0.4416 9568TIP3 H285279 4.299 8.175 10.646 0.9287 0.6168 -1.2834 9569TIP3 OH285280 5.818 0.021 11.073 -0.1339 0.0035 -0.3064 9569TIP3 H185281 5.805 0.086 11.142 -2.7331 0.0638 -0.7785 9569TIP3 H285282 5.812 0.071 10.991 -1.4773 -0.6800 -0.6548 9570TIP3 OH285283 6.906 0.296 12.501 -0.5023 -0.3370 0.5321 9570TIP3 H185284 6.986 0.247 12.517 0.1977 0.9069 0.9415 9570TIP3 H285285 6.917 0.332 12.412 -0.2688 0.4250 0.8584 9571TIP3 OH285286 10.265 9.554 12.247 0.5423 0.6827 0.0426 9571TIP3 H185287 10.256 9.642 12.283 1.5847 0.6395 0.4344 9571TIP3 H285288 10.308 9.566 12.163 3.9578 0.3779 1.5516 9572TIP3 OH285289 5.536 5.384 11.152 -0.5481 0.6270 0.8650 9572TIP3 H185290 5.498 5.455 11.203 0.6630 1.3292 0.8252 9572TIP3 H285291 5.463 5.350 11.100 -1.3665 1.1573 1.6446 9573TIP3 OH285292 7.772 6.602 2.388 -0.4439 -0.2382 0.3888 9573TIP3 H185293 7.854 6.631 2.426 -0.2375 0.8819 -0.8419 9573TIP3 H285294 7.762 6.655 2.309 -0.0250 -3.4754 -2.0605 9574TIP3 OH285295 3.756 2.396 12.198 -0.1109 0.2648 0.2201 9574TIP3 H185296 3.675 2.352 12.170 -0.7266 0.5347 1.4971 9574TIP3 H285297 3.728 2.455 12.269 1.2768 0.0044 1.0241 9575TIP3 OH285298 1.139 5.670 12.063 0.6285 0.7177 0.0346 9575TIP3 H185299 1.129 5.763 12.043 0.4272 0.9044 0.9483 9575TIP3 H285300 1.228 5.663 12.098 0.7901 0.4923 -0.4192 9576TIP3 OH285301 0.800 10.866 1.254 -0.4225 0.6513 0.4428 9576TIP3 H185302 0.843 10.916 1.324 0.9623 -0.1238 0.1899 9576TIP3 H285303 0.756 10.794 1.299 -0.4162 0.7538 0.6128 9577TIP3 OH285304 1.088 11.580 0.703 1.0721 0.1401 0.5380 9577TIP3 H185305 0.997 11.574 0.672 1.1287 0.5062 0.3076 9577TIP3 H285306 1.089 11.523 0.780 1.1359 -1.4518 -0.5766 9578TIP3 OH285307 0.333 8.185 12.604 -0.0448 0.4142 -0.2034 9578TIP3 H185308 0.386 8.130 12.547 0.0219 2.6156 -2.4132 9578TIP3 H285309 0.242 8.166 12.579 -0.0056 1.6259 -1.3746 9579TIP3 OH285310 8.566 4.334 2.893 0.9015 0.1480 -0.4101 9579TIP3 H185311 8.591 4.426 2.888 1.0125 0.1777 0.5341 9579TIP3 H285312 8.595 4.297 2.810 0.5099 1.0418 -0.9583 9580TIP3 OH285313 2.562 0.751 1.501 0.4674 0.2366 -0.2268 9580TIP3 H185314 2.634 0.709 1.454 0.2118 -0.0377 -0.3815 9580TIP3 H285315 2.485 0.735 1.446 0.1402 -0.2005 0.3443 9581TIP3 OH285316 6.487 3.901 10.561 -0.1053 -0.0967 0.1213 9581TIP3 H185317 6.533 3.910 10.477 1.3437 3.1562 1.0894 9581TIP3 H285318 6.554 3.866 10.621 -0.1675 0.5584 0.5850 9582TIP3 OH285319 7.788 0.614 1.646 0.1122 0.6775 0.5696 9582TIP3 H185320 7.705 0.648 1.610 -0.1341 -0.5995 -0.1069 9582TIP3 H285321 7.808 0.538 1.592 0.0426 -0.9708 2.7284 9583TIP3 OH285322 3.545 8.138 10.368 -0.2534 -0.0702 -0.4562 9583TIP3 H185323 3.638 8.120 10.380 -0.3747 -0.8764 -0.6480 9583TIP3 H285324 3.542 8.210 10.306 0.2417 -0.0243 -0.4311 9584TIP3 OH285325 5.830 10.148 0.574 -0.0970 0.4271 -0.1058 9584TIP3 H185326 5.779 10.067 0.574 -0.6144 0.7163 1.5846 9584TIP3 H285327 5.918 10.120 0.598 -0.3871 0.3953 0.9825 9585TIP3 OH285328 5.991 4.109 9.933 -0.5496 0.3266 0.5700 9585TIP3 H185329 5.905 4.075 9.907 -1.8231 2.6543 1.4944 9585TIP3 H285330 6.023 4.047 9.998 -2.5220 0.4882 1.7730 9586TIP3 OH285331 6.166 9.556 0.500 0.7105 -0.3305 0.3136 9586TIP3 H185332 6.248 9.556 0.451 1.2861 -1.7229 1.2190 9586TIP3 H285333 6.179 9.622 0.569 -0.0024 1.4366 -1.1580 9587TIP3 OH285334 6.358 2.558 1.413 0.0075 0.2137 -0.0045 9587TIP3 H185335 6.337 2.639 1.460 -0.8104 -0.6200 1.1209 9587TIP3 H285336 6.434 2.522 1.458 0.1093 0.1362 -0.2361 9588TIP3 OH285337 6.000 1.109 2.614 0.3804 0.1275 -0.0473 9588TIP3 H185338 5.936 1.050 2.575 0.7440 -0.6705 0.5217 9588TIP3 H285339 6.025 1.066 2.696 0.1711 1.4030 0.7087 9589TIP3 OH285340 0.147 8.492 11.135 -0.2020 0.0017 -0.5488 9589TIP3 H185341 0.236 8.463 11.118 -0.3888 0.1819 -1.9131 9589TIP3 H285342 0.124 8.450 11.218 1.1742 0.0429 -0.1228 9590TIP3 OH285343 11.141 5.017 3.345 0.9397 -0.1872 -0.4765 9590TIP3 H185344 11.127 5.039 3.438 2.4007 1.3581 -0.5654 9590TIP3 H285345 11.201 4.942 3.348 2.0741 0.6987 -0.1349 9591TIP3 OH285346 7.905 6.539 11.491 0.1354 -0.1894 0.3239 9591TIP3 H185347 7.944 6.608 11.545 -1.6352 0.3999 0.9254 9591TIP3 H285348 7.869 6.586 11.415 -2.9945 -0.0273 1.7636 9592TIP3 OH285349 10.013 11.464 3.067 0.3942 -0.4716 -0.2684 9592TIP3 H185350 10.016 11.424 2.980 -1.4251 -1.8539 0.2264 9592TIP3 H285351 9.956 11.540 3.056 3.7051 2.1244 -1.1675 9593TIP3 OH285352 10.227 9.083 12.559 0.8167 -0.5869 0.8424 9593TIP3 H185353 10.189 9.137 12.490 0.4183 0.1919 1.6441 9593TIP3 H285354 10.289 9.141 12.604 1.8174 -1.3836 0.5218 9594TIP3 OH285355 7.278 8.536 2.945 0.5089 -0.4145 -0.6036 9594TIP3 H185356 7.358 8.585 2.964 -0.4764 1.0395 -0.0020 9594TIP3 H285357 7.219 8.602 2.907 -0.4385 -1.4392 -0.9475 9595TIP3 OH285358 11.198 7.284 10.827 0.1718 0.2033 0.0322 9595TIP3 H185359 11.133 7.294 10.897 0.7807 0.1544 0.6134 9595TIP3 H285360 11.275 7.248 10.871 0.6073 0.2908 -0.6448 9596TIP3 OH285361 0.758 8.397 8.058 -0.3743 -0.1421 0.0850 9596TIP3 H185362 0.706 8.333 8.105 -0.0977 0.2192 0.9137 9596TIP3 H285363 0.695 8.459 8.022 -0.6309 -0.8034 -0.6052 9597TIP3 OH285364 0.841 9.811 13.007 0.1753 0.1589 0.1062 9597TIP3 H185365 0.866 9.720 12.987 0.3939 -0.1977 1.8461 9597TIP3 H285366 0.755 9.803 13.047 -0.1093 0.8093 -0.3574 9598TIP3 OH285367 4.399 5.824 10.186 -0.2921 -1.1514 0.1091 9598TIP3 H185368 4.343 5.866 10.121 -1.3068 -2.4372 0.1166 9598TIP3 H285369 4.447 5.757 10.138 -0.1616 -1.3094 0.4537 9599TIP3 OH285370 6.906 9.454 13.125 0.4491 0.0617 -0.3696 9599TIP3 H185371 6.899 9.482 13.034 2.1673 -0.6319 -0.7559 9599TIP3 H285372 6.835 9.390 13.136 -0.8378 1.3727 -0.6828 9600TIP3 OH285373 4.097 0.741 2.926 0.0839 -0.0840 -0.7699 9600TIP3 H185374 4.160 0.814 2.930 0.2606 -0.2941 1.7988 9600TIP3 H285375 4.151 0.663 2.922 -0.1093 -0.1794 -3.1360 9601TIP3 OH285376 1.010 0.040 0.845 -0.2173 -0.2194 -0.3241 9601TIP3 H185377 1.020 -0.028 0.778 -1.2238 0.0361 -0.7452 9601TIP3 H285378 0.958 -0.002 0.914 -0.8491 0.1251 -0.5887 9602TIP3 OH285379 11.441 8.364 3.582 0.6546 0.2227 0.5265 9602TIP3 H185380 11.411 8.455 3.587 -0.4522 -0.1019 0.0931 9602TIP3 H285381 11.362 8.314 3.561 1.3543 -0.7803 0.2238 9603TIP3 OH285382 2.474 9.215 11.737 0.5825 -0.4259 -0.0482 9603TIP3 H185383 2.505 9.130 11.705 -0.0246 -0.9715 0.7807 9603TIP3 H285384 2.382 9.200 11.759 1.2953 -0.5412 3.4240 9604TIP3 OH285385 9.889 2.803 12.515 -0.2461 0.6194 -0.3004 9604TIP3 H185386 9.863 2.762 12.432 0.2783 0.6567 -0.4877 9604TIP3 H285387 9.841 2.885 12.518 -0.4049 0.5334 -0.4840 9605TIP3 OH285388 11.533 9.941 4.389 -0.3599 -0.6521 -0.9067 9605TIP3 H185389 11.455 9.987 4.419 -0.5976 -1.7565 0.2763 9605TIP3 H285390 11.604 10.004 4.399 -0.8292 -0.2087 -0.3229 9606TIP3 OH285391 0.897 8.652 12.818 0.5458 -0.1095 0.1117 9606TIP3 H185392 0.821 8.687 12.771 0.7549 -0.1444 -0.2623 9606TIP3 H285393 0.961 8.632 12.749 0.2385 -1.7392 0.2441 9607TIP3 OH285394 5.262 7.770 5.006 0.4485 0.3749 0.2045 9607TIP3 H185395 5.206 7.830 4.956 0.2788 -1.0503 -1.4072 9607TIP3 H285396 5.202 7.704 5.040 0.7083 0.7894 1.5214 9608TIP3 OH285397 9.396 8.329 1.678 -0.5738 -0.3007 -0.2875 9608TIP3 H185398 9.478 8.336 1.628 -0.3566 -0.7283 0.0030 9608TIP3 H285399 9.398 8.240 1.714 -0.8104 -0.0519 0.3440 9609TIP3 OH285400 5.899 0.060 0.586 -0.1802 0.2849 0.0077 9609TIP3 H185401 5.953 0.022 0.516 -2.0661 -2.0741 -0.2772 9609TIP3 H285402 5.936 0.023 0.667 -0.2646 0.0912 -0.0419 9610TIP3 OH285403 4.279 4.349 4.016 0.7922 0.2715 -0.1072 9610TIP3 H185404 4.343 4.419 4.030 -0.1628 0.6912 3.0487 9610TIP3 H285405 4.196 4.396 4.001 0.5139 -0.2087 -0.0820 9611TIP3 OH285406 0.977 8.120 8.999 -0.5116 -0.1227 -0.3667 9611TIP3 H185407 0.887 8.089 9.009 -0.0769 -1.0954 0.7605 9611TIP3 H285408 1.031 8.043 9.017 0.5526 0.5848 -0.4499 9612TIP3 OH285409 9.093 4.428 3.199 -0.3662 0.6018 0.0467 9612TIP3 H185410 9.104 4.458 3.109 -2.0913 0.0409 -0.3801 9612TIP3 H285411 9.092 4.332 3.193 0.4443 0.5295 0.8000 9613TIP3 OH285412 6.887 3.682 1.946 0.9249 0.4167 -0.4673 9613TIP3 H185413 6.895 3.766 1.901 -2.5107 0.5672 -1.0693 9613TIP3 H285414 6.803 3.648 1.918 2.1063 -3.2178 -0.1174 9614TIP3 OH285415 1.703 3.616 2.503 0.4856 -0.2268 0.0881 9614TIP3 H185416 1.635 3.651 2.561 1.4376 -0.1203 1.1824 9614TIP3 H285417 1.722 3.688 2.442 -0.3536 -0.2550 -0.2221 9615TIP3 OH285418 11.184 9.207 1.330 0.1237 -0.6825 -0.1966 9615TIP3 H185419 11.124 9.270 1.371 1.0673 0.1018 0.0289 9615TIP3 H285420 11.139 9.123 1.335 0.7581 -0.9803 3.8582 9616TIP3 OH285421 2.485 1.396 9.065 0.7742 0.2891 -0.3194 9616TIP3 H185422 2.512 1.376 9.155 -0.1755 0.8899 0.1146 9616TIP3 H285423 2.567 1.409 9.018 1.3076 -0.8803 0.2537 9617TIP3 OH285424 7.304 10.170 3.123 -0.0582 -0.1905 -0.5610 9617TIP3 H185425 7.287 10.091 3.071 -3.1885 -0.4781 0.6876 9617TIP3 H285426 7.244 10.235 3.089 1.3980 1.2370 -0.5402 9618TIP3 OH285427 10.332 1.053 11.166 -0.2964 0.7196 0.1978 9618TIP3 H185428 10.257 1.112 11.173 -1.1504 -0.4648 1.5911 9618TIP3 H285429 10.383 1.088 11.093 -1.8785 1.9109 -0.4014 9619TIP3 OH285430 0.835 6.976 10.137 0.2971 -0.4556 0.0327 9619TIP3 H185431 0.843 6.886 10.166 2.0588 -1.6207 -3.5071 9619TIP3 H285432 0.752 6.979 10.090 -0.0601 -0.0279 0.6759 9620TIP3 OH285433 0.713 11.192 11.426 0.0331 -0.4215 0.1641 9620TIP3 H185434 0.621 11.174 11.407 0.3461 -0.2973 -1.6164 9620TIP3 H285435 0.761 11.125 11.377 0.9279 0.4633 -0.2170 9621TIP3 OH285436 10.227 5.036 8.416 -0.3165 0.3219 -0.0416 9621TIP3 H185437 10.194 4.977 8.483 -2.6897 2.3902 0.7581 9621TIP3 H285438 10.190 5.002 8.334 -1.4075 0.4969 0.3665 9622TIP3 OH285439 5.880 1.014 9.517 0.0759 -0.2625 0.6090 9622TIP3 H185440 5.940 0.985 9.586 0.3585 0.8765 0.8729 9622TIP3 H285441 5.819 0.941 9.506 0.0588 -0.5002 2.0254 9623TIP3 OH285442 7.391 3.228 11.854 0.0723 0.5277 -0.2020 9623TIP3 H185443 7.472 3.181 11.833 0.3423 1.0975 -0.4586 9623TIP3 H285444 7.413 3.320 11.840 -0.3419 0.7647 0.6689 9624TIP3 OH285445 11.586 5.430 2.479 0.0918 -0.0349 -0.4156 9624TIP3 H185446 11.645 5.359 2.453 -0.3249 -0.7633 0.5663 9624TIP3 H285447 11.552 5.403 2.564 -2.6614 -0.2842 -1.4975 9625TIP3 OH285448 1.185 6.020 12.840 0.8830 0.9167 0.0289 9625TIP3 H185449 1.117 5.985 12.897 -0.2139 0.7538 -1.3390 9625TIP3 H285450 1.152 6.106 12.814 1.5407 1.1418 -0.0791 9626TIP3 OH285451 6.303 0.610 11.815 0.2203 0.2429 -0.2632 9626TIP3 H185452 6.360 0.626 11.890 0.2102 1.1433 -0.4355 9626TIP3 H285453 6.214 0.622 11.849 0.2220 0.7965 -0.4494 9627TIP3 OH285454 5.901 10.916 9.898 -0.2847 -0.1322 0.3091 9627TIP3 H185455 5.985 10.908 9.853 0.4593 1.2768 1.3343 9627TIP3 H285456 5.836 10.894 9.832 0.8121 0.5259 -1.0600 9628TIP3 OH285457 11.281 11.646 1.362 -0.0907 0.4632 -0.2153 9628TIP3 H185458 11.255 11.735 1.384 -1.1461 0.1086 0.0419 9628TIP3 H285459 11.335 11.617 1.435 -1.1130 0.3290 0.5057 9629TIP3 OH285460 10.761 11.202 11.563 -0.1103 -0.2842 -0.3751 9629TIP3 H185461 10.667 11.200 11.581 0.2230 -0.1177 1.6274 9629TIP3 H285462 10.788 11.291 11.585 0.4967 -0.2707 -1.1253 9630TIP3 OH285463 9.723 6.689 3.792 0.2709 -0.6889 0.1032 9630TIP3 H185464 9.773 6.770 3.800 -0.6967 0.0306 -0.8521 9630TIP3 H285465 9.634 6.718 3.770 -0.3507 -1.9654 0.8090 9631TIP3 OH285466 0.410 8.661 12.775 0.0179 0.7373 -0.3958 9631TIP3 H185467 0.333 8.706 12.811 0.2519 1.9602 -1.3440 9631TIP3 H285468 0.397 8.569 12.798 -0.3689 1.2976 1.7984 9632TIP3 OH285469 1.487 1.168 12.606 -0.5198 -0.5257 -0.0636 9632TIP3 H185470 1.568 1.185 12.558 -0.6449 0.9927 0.2234 9632TIP3 H285471 1.418 1.175 12.539 -0.6133 0.6544 0.1427 9633TIP3 OH285472 9.708 2.050 2.687 0.0271 0.7667 -0.4950 9633TIP3 H185473 9.671 2.040 2.774 -1.2572 2.2106 -0.8274 9633TIP3 H285474 9.764 2.127 2.693 -0.6239 1.3043 -1.0810 9634TIP3 OH285475 10.933 0.145 11.338 -0.3325 0.1835 0.7984 9634TIP3 H185476 10.856 0.144 11.281 0.6640 -1.5849 -0.6062 9634TIP3 H285477 11.003 0.182 11.283 0.5417 -1.1548 0.9567 9635TIP3 OH285478 1.796 7.559 2.576 0.3714 0.0494 -0.2182 9635TIP3 H185479 1.836 7.472 2.569 0.7808 0.1386 0.7936 9635TIP3 H285480 1.842 7.600 2.649 0.5984 1.3522 -1.0580 9636TIP3 OH285481 9.845 11.626 10.081 -0.2771 -0.4253 0.1631 9636TIP3 H185482 9.826 11.710 10.038 -0.5046 0.7261 2.3709 9636TIP3 H285483 9.759 11.588 10.097 -0.1698 -1.2209 -0.9894 9637TIP3 OH285484 7.665 1.909 2.077 -0.1078 0.3271 0.1151 9637TIP3 H185485 7.701 1.914 2.165 0.1481 -2.4036 0.2523 9637TIP3 H285486 7.733 1.865 2.025 -1.7438 -1.7535 -0.4447 9638TIP3 OH285487 2.811 6.819 0.411 -0.4948 0.1403 0.4395 9638TIP3 H185488 2.786 6.884 0.345 -1.1304 -0.6209 -0.0837 9638TIP3 H285489 2.733 6.810 0.466 0.3646 1.5775 2.0242 9639TIP3 OH285490 11.624 3.354 12.255 0.2156 0.3946 0.3836 9639TIP3 H185491 11.635 3.409 12.177 1.8259 -0.3066 0.0812 9639TIP3 H285492 11.603 3.267 12.220 0.7555 0.1208 0.7393 9640TIP3 OH285493 6.186 7.363 3.448 -0.2103 -0.2897 0.1543 9640TIP3 H185494 6.242 7.439 3.470 0.0278 -0.1560 -0.8822 9640TIP3 H285495 6.155 7.332 3.533 1.7457 -0.5993 0.8185 9641TIP3 OH285496 9.193 6.052 3.309 -0.2073 -0.4639 0.0548 9641TIP3 H185497 9.119 6.001 3.275 -0.6406 -0.9299 1.6105 9641TIP3 H285498 9.212 6.115 3.241 -0.1880 -2.1665 -1.6006 9642TIP3 OH285499 2.611 8.937 2.498 0.7197 -0.0208 -0.3934 9642TIP3 H185500 2.620 8.952 2.592 -0.1847 -0.9729 -0.1384 9642TIP3 H285501 2.681 8.875 2.476 1.2717 0.6143 -0.4693 9643TIP3 OH285502 9.665 7.780 2.728 0.0108 -0.4308 0.1931 9643TIP3 H185503 9.709 7.709 2.682 -0.1715 0.1912 -0.9818 9643TIP3 H285504 9.572 7.760 2.719 -0.0383 -0.0859 -0.0667 9644TIP3 OH285505 10.303 5.902 1.718 0.4913 -0.7247 0.1149 9644TIP3 H185506 10.308 5.872 1.808 1.3597 -1.8881 -0.3110 9644TIP3 H285507 10.242 5.842 1.676 0.0902 -0.1875 -0.0898 9645TIP3 OH285508 3.869 8.885 9.395 0.3715 0.0193 0.1395 9645TIP3 H185509 3.893 8.800 9.357 -3.4850 -1.4018 0.4769 9645TIP3 H285510 3.830 8.934 9.323 3.4114 2.0791 -0.2997 9646TIP3 OH285511 11.470 3.062 12.688 0.7390 0.3094 0.3011 9646TIP3 H185512 11.516 3.019 12.760 -1.9192 -0.8609 1.4484 9646TIP3 H285513 11.409 2.996 12.655 -0.3850 1.8452 -0.8586 9647TIP3 OH285514 4.819 6.694 5.172 -0.0021 0.5099 -0.1527 9647TIP3 H185515 4.796 6.784 5.197 -0.3745 0.5191 -0.5115 9647TIP3 H285516 4.754 6.640 5.217 -0.3472 0.4897 -0.6622 9648TIP3 OH285517 9.862 9.669 11.534 -0.7417 -0.1248 0.5558 9648TIP3 H185518 9.802 9.740 11.511 -0.3686 0.9535 2.6889 9648TIP3 H285519 9.808 9.590 11.532 -1.8662 0.6134 0.8879 9649TIP3 OH285520 0.489 5.608 12.035 -0.3482 -0.1160 0.2661 9649TIP3 H185521 0.472 5.702 12.042 -0.3922 0.0251 -1.2561 9649TIP3 H285522 0.410 5.566 12.067 0.2968 0.2965 2.5530 9650TIP3 OH285523 3.638 10.274 8.914 0.1051 -0.1962 -0.0623 9650TIP3 H185524 3.668 10.188 8.942 0.7159 -0.0346 -0.1981 9650TIP3 H285525 3.590 10.258 8.833 -0.9614 -0.5657 0.6240 9651TIP3 OH285526 8.250 2.599 1.623 0.8261 -0.1940 0.1727 9651TIP3 H185527 8.267 2.621 1.715 0.7074 2.4551 -0.3675 9651TIP3 H285528 8.155 2.588 1.618 0.5775 1.6477 0.0541 9652TIP3 OH285529 8.593 7.582 1.148 -0.4706 0.0559 0.1047 9652TIP3 H185530 8.554 7.607 1.065 -0.3540 -0.8473 -0.2338 9652TIP3 H285531 8.520 7.546 1.199 -0.6822 1.2231 0.6724 9653TIP3 OH285532 4.433 6.656 4.592 -0.6926 -0.0152 0.2614 9653TIP3 H185533 4.392 6.659 4.679 -0.0647 1.2295 0.5363 9653TIP3 H285534 4.492 6.732 4.590 -1.2271 0.4098 -1.5252 9654TIP3 OH285535 0.382 10.362 4.340 0.1944 -0.1574 0.0979 9654TIP3 H185536 0.464 10.359 4.292 -0.0871 -3.5543 -0.4126 9654TIP3 H285537 0.375 10.453 4.370 3.8285 0.4043 -0.2825 9655TIP3 OH285538 3.057 5.677 1.443 -0.1012 0.0568 0.7015 9655TIP3 H185539 3.134 5.669 1.499 -0.7683 0.2708 1.6833 9655TIP3 H285540 3.089 5.661 1.355 0.5136 -2.8712 1.3798 9656TIP3 OH285541 0.466 9.031 12.309 0.3130 0.1681 -0.5361 9656TIP3 H185542 0.371 9.027 12.320 0.3570 0.4897 -0.0002 9656TIP3 H285543 0.480 9.104 12.249 0.2393 0.2987 -0.3945 9657TIP3 OH285544 3.438 8.118 11.592 -0.0182 -0.0249 0.0118 9657TIP3 H185545 3.424 8.100 11.499 1.0136 0.1529 -0.1954 9657TIP3 H285546 3.373 8.065 11.637 0.2462 -1.0453 -0.7657 9658TIP3 OH285547 6.568 8.555 9.464 0.0130 -0.1065 -0.0270 9658TIP3 H185548 6.529 8.643 9.455 1.0076 0.2801 -0.7522 9658TIP3 H285549 6.597 8.533 9.376 0.3793 -0.8923 0.2813 9659TIP3 OH285550 5.336 2.024 11.708 -0.0825 0.6334 0.1583 9659TIP3 H185551 5.318 2.096 11.648 -1.4406 1.2864 1.2882 9659TIP3 H285552 5.425 2.041 11.739 -0.3000 1.7028 0.2325 9660TIP3 OH285553 10.922 4.881 12.465 0.4677 0.1878 -0.3379 9660TIP3 H185554 10.868 4.959 12.477 0.3116 -0.1313 1.1573 9660TIP3 H285555 11.012 4.915 12.457 0.4337 0.5152 0.5791 9661TIP3 OH285556 4.275 4.710 0.101 -0.0187 -0.9138 -0.2696 9661TIP3 H185557 4.217 4.722 0.175 1.9559 1.3242 1.0585 9661TIP3 H285558 4.321 4.628 0.119 -0.5549 -1.0992 0.2543 9662TIP3 OH285559 4.569 9.654 13.071 0.4493 -0.2895 0.2008 9662TIP3 H185560 4.477 9.675 13.088 0.0116 0.7498 -2.7740 9662TIP3 H285561 4.613 9.739 13.070 1.3220 -0.7183 0.8417 9663TIP3 OH285562 3.480 6.641 3.110 0.4447 0.3946 -0.0530 9663TIP3 H185563 3.466 6.565 3.167 -0.3189 0.7945 0.3044 9663TIP3 H285564 3.400 6.646 3.057 0.6024 0.7977 -0.2546 9664TIP3 OH285565 4.595 0.453 4.354 0.1249 -0.2387 -0.0145 9664TIP3 H185566 4.552 0.367 4.349 1.2123 -0.7800 -0.2804 9664TIP3 H285567 4.551 0.497 4.427 -0.9016 -0.7543 -0.2985 9665TIP3 OH285568 3.349 2.027 12.930 0.0517 -0.0389 0.2251 9665TIP3 H185569 3.287 2.092 12.962 -1.2167 -1.8852 1.7364 9665TIP3 H285570 3.421 2.030 12.993 0.9242 1.1556 -0.7728 9666TIP3 OH285571 9.999 0.527 13.177 -0.9212 0.0087 -0.5641 9666TIP3 H185572 9.981 0.615 13.145 1.2972 0.7850 0.1329 9666TIP3 H285573 10.022 0.478 13.098 0.1009 0.6941 -0.7096 9667TIP3 OH285574 10.569 11.340 0.312 -0.3989 -0.8479 0.2570 9667TIP3 H185575 10.606 11.321 0.399 -0.8549 -1.2914 0.3568 9667TIP3 H285576 10.644 11.373 0.261 0.2708 -2.2454 0.2905 9668TIP3 OH285577 10.396 7.784 4.011 -0.5264 0.0243 0.1231 9668TIP3 H185578 10.473 7.772 4.066 -0.8345 0.9785 0.7997 9668TIP3 H285579 10.338 7.711 4.034 -0.1629 -0.2402 0.2012 9669TIP3 OH285580 11.587 10.700 2.326 -0.1952 0.0981 -0.7123 9669TIP3 H185581 11.662 10.668 2.275 -1.1894 -2.2133 -0.8463 9669TIP3 H285582 11.595 10.655 2.410 -1.7076 -0.6413 -0.9361 9670TIP3 OH285583 8.734 10.522 11.687 0.0934 -0.4934 0.1279 9670TIP3 H185584 8.723 10.497 11.779 -1.7628 0.2891 0.1756 9670TIP3 H285585 8.823 10.557 11.682 -0.2229 0.7538 1.9943 9671TIP3 OH285586 3.348 8.159 8.818 0.5240 0.3560 0.8928 9671TIP3 H185587 3.274 8.163 8.879 0.6927 -0.1293 1.1283 9671TIP3 H285588 3.313 8.195 8.736 0.6204 2.1196 1.5839 9672TIP3 OH285589 3.795 10.636 13.169 -0.2638 -0.4864 -0.3706 9672TIP3 H185590 3.723 10.699 13.160 2.2167 2.6233 -0.1896 9672TIP3 H285591 3.860 10.664 13.104 1.5233 -2.0339 0.6416 9673TIP3 OH285592 6.613 6.737 3.687 -0.4076 0.1944 0.1766 9673TIP3 H185593 6.682 6.796 3.657 -1.0490 0.7359 -0.2546 9673TIP3 H285594 6.650 6.695 3.765 0.2644 0.7603 0.1723 9674TIP3 OH285595 11.752 3.331 3.079 0.4055 0.5376 0.1742 9674TIP3 H185596 11.804 3.312 3.157 1.4160 -0.8900 -0.7970 9674TIP3 H285597 11.665 3.294 3.098 1.2910 -1.9275 -0.2217 9675TIP3 OH285598 6.346 7.316 8.925 0.2353 0.5815 0.0443 9675TIP3 H185599 6.370 7.397 8.970 1.7079 -0.1144 0.5810 9675TIP3 H285600 6.408 7.310 8.852 -0.8451 0.6820 -0.9117 9676TIP3 OH285601 1.087 4.282 13.090 0.1718 -0.0170 0.4637 9676TIP3 H185602 1.012 4.290 13.031 0.2408 -0.6794 0.2843 9676TIP3 H285603 1.146 4.220 13.046 0.1986 -0.5547 1.2499 9677TIP3 OH285604 10.488 0.723 3.218 0.4350 -0.8060 0.1965 9677TIP3 H185605 10.431 0.792 3.250 0.9750 -0.4371 0.3629 9677TIP3 H285606 10.438 0.642 3.232 -0.8048 -0.3446 -1.3221 9678TIP3 OH285607 3.452 7.590 12.872 -0.1369 0.1988 -0.4462 9678TIP3 H185608 3.447 7.499 12.900 0.8092 0.5962 1.1513 9678TIP3 H285609 3.521 7.591 12.805 -1.1189 -0.4528 -1.5140 9679TIP3 OH285610 1.287 4.165 3.911 -0.1150 -0.1138 0.2628 9679TIP3 H185611 1.237 4.235 3.869 0.9727 -0.1046 -1.0595 9679TIP3 H285612 1.221 4.116 3.961 -1.2106 0.6766 -0.3612 9680TIP3 OH285613 7.911 7.505 10.192 0.3597 0.0906 0.1851 9680TIP3 H185614 7.971 7.478 10.261 -1.5716 -1.5911 1.3390 9680TIP3 H285615 7.936 7.452 10.117 1.0282 0.2397 0.2963 9681TIP3 OH285616 8.811 8.816 4.423 -0.2763 0.0819 -0.1604 9681TIP3 H185617 8.848 8.839 4.509 -0.4450 -0.8862 0.1889 9681TIP3 H285618 8.768 8.731 4.438 -0.6101 0.0758 -1.1225 9682TIP3 OH285619 7.477 3.336 11.569 0.0772 -0.0317 0.0662 9682TIP3 H185620 7.502 3.420 11.531 0.3178 -0.5741 -1.0129 9682TIP3 H285621 7.554 3.280 11.556 -0.7391 -0.9597 -0.9161 9683TIP3 OH285622 8.479 1.907 2.343 -0.5329 0.0363 0.4762 9683TIP3 H185623 8.481 1.894 2.438 1.5687 0.4685 0.5291 9683TIP3 H285624 8.526 1.831 2.307 0.8761 1.1147 -0.0283 9684TIP3 OH285625 0.176 0.515 2.960 0.3285 -0.7336 0.3026 9684TIP3 H185626 0.195 0.602 2.996 -0.5457 -0.0389 -0.8261 9684TIP3 H285627 0.213 0.517 2.872 0.2521 -1.4897 0.2505 9685TIP3 OH285628 6.244 3.646 11.513 -0.4377 -0.0005 -0.1273 9685TIP3 H185629 6.224 3.692 11.595 1.8894 -0.3755 0.7350 9685TIP3 H285630 6.335 3.670 11.494 -0.0388 -2.0816 -1.1315 9686TIP3 OH285631 7.435 0.489 9.796 0.0658 0.0629 -0.5173 9686TIP3 H185632 7.525 0.514 9.817 0.3640 -1.7410 0.5102 9686TIP3 H285633 7.411 0.425 9.863 -1.8841 0.2633 -0.9604 9687TIP3 OH285634 2.319 4.350 9.678 -0.4492 0.3103 -0.0848 9687TIP3 H185635 2.263 4.419 9.713 -0.0118 0.1415 0.9713 9687TIP3 H285636 2.390 4.342 9.741 -0.2410 -0.7838 -0.4355 9688TIP3 OH285637 7.138 9.220 1.102 -0.0661 -0.8548 0.0438 9688TIP3 H185638 7.101 9.179 1.180 -2.6888 1.7449 0.3640 9688TIP3 H285639 7.202 9.283 1.135 2.8782 -3.3989 -0.3652 9689TIP3 OH285640 1.934 8.011 2.917 0.0813 -0.4895 -0.1058 9689TIP3 H185641 1.845 7.985 2.896 0.5824 -0.7446 -2.1398 9689TIP3 H285642 1.925 8.098 2.956 -1.1138 -1.0006 0.8374 9690TIP3 OH285643 11.758 7.460 11.086 -0.1115 -0.3927 -0.0174 9690TIP3 H185644 11.773 7.422 11.000 -0.4999 0.5475 -0.5188 9690TIP3 H285645 11.664 7.479 11.088 0.2020 1.3018 -0.1339 9691TIP3 OH285646 11.254 4.537 13.057 -0.1916 -0.2680 0.0201 9691TIP3 H185647 11.294 4.624 13.046 -0.6219 -0.0891 -0.1494 9691TIP3 H285648 11.168 4.545 13.016 -0.7998 -0.3550 1.2110 9692TIP3 OH285649 1.815 3.053 11.389 0.4638 0.4054 0.5024 9692TIP3 H185650 1.901 3.061 11.429 0.5805 1.6097 0.0513 9692TIP3 H285651 1.773 2.983 11.437 1.6181 -0.0589 0.8716 9693TIP3 OH285652 7.905 9.572 1.537 -0.1709 -0.7365 -0.4710 9693TIP3 H185653 7.999 9.583 1.555 -0.5808 0.3029 1.2845 9693TIP3 H285654 7.865 9.654 1.566 -1.5187 -0.7030 -2.2626 9694TIP3 OH285655 10.185 4.941 11.879 0.3256 -0.4870 0.2884 9694TIP3 H185656 10.184 4.890 11.960 -2.2742 0.5722 1.0214 9694TIP3 H285657 10.190 4.875 11.810 1.6000 -1.4600 1.2702 9695TIP3 OH285658 6.721 10.495 11.697 -0.1539 0.1246 0.5250 9695TIP3 H185659 6.816 10.501 11.705 0.3779 -4.5837 0.3880 9695TIP3 H285660 6.703 10.525 11.608 1.1468 1.0102 0.5158 9696TIP3 OH285661 8.063 8.873 2.496 0.2766 0.0802 0.6078 9696TIP3 H185662 8.159 8.867 2.491 0.6790 3.7205 1.2490 9696TIP3 H285663 8.033 8.864 2.406 1.6058 2.1164 -0.1116 9697TIP3 OH285664 4.115 0.569 1.591 0.1524 0.3399 -0.0585 9697TIP3 H185665 4.043 0.547 1.650 0.5427 0.2428 0.3914 9697TIP3 H285666 4.183 0.604 1.649 0.7290 -0.2226 -0.3878 9698TIP3 OH285667 9.622 10.519 0.146 -0.1380 0.0647 -0.3711 9698TIP3 H185668 9.625 10.610 0.175 -0.5396 -0.0976 0.1924 9698TIP3 H285669 9.590 10.470 0.222 -0.0901 -0.5264 -0.7218 9699TIP3 OH285670 6.272 5.877 8.428 0.2427 0.4033 -0.3952 9699TIP3 H185671 6.338 5.816 8.462 -1.4350 -2.3260 -1.6558 9699TIP3 H285672 6.250 5.933 8.503 0.9441 -1.4042 1.2508 9700TIP3 OH285673 8.312 7.848 12.517 0.6169 -0.1728 -0.2080 9700TIP3 H185674 8.310 7.937 12.550 0.8724 0.8157 -2.6621 9700TIP3 H285675 8.298 7.856 12.423 1.3755 -2.6554 -0.6248 9701TIP3 OH285676 1.515 5.957 3.280 0.2462 0.0556 -0.1771 9701TIP3 H185677 1.419 5.953 3.274 0.1185 2.0906 -0.3101 9701TIP3 H285678 1.534 5.932 3.370 -0.5452 0.9279 0.2520 9702TIP3 OH285679 4.507 0.613 9.086 0.0861 -0.3071 -0.2080 9702TIP3 H185680 4.489 0.600 8.993 2.2560 1.0647 -0.9032 9702TIP3 H285681 4.602 0.614 9.092 0.0173 1.4247 1.7332 9703TIP3 OH285682 2.043 8.715 11.913 0.0801 -0.0840 -0.3808 9703TIP3 H185683 2.073 8.806 11.912 -1.7031 0.5765 0.8968 9703TIP3 H285684 2.010 8.700 11.824 3.4892 -0.6859 -1.6798 9704TIP3 OH285685 1.316 7.347 10.685 -0.7186 -0.1198 0.0471 9704TIP3 H185686 1.406 7.360 10.713 -1.3278 1.1142 1.5666 9704TIP3 H285687 1.318 7.267 10.632 1.0348 -0.8118 1.0892 9705TIP3 OH285688 2.317 9.011 9.389 -0.1189 -0.0465 0.1470 9705TIP3 H185689 2.324 9.085 9.449 -1.0702 -0.9610 1.4428 9705TIP3 H285690 2.330 8.934 9.444 -0.4398 -0.8928 -0.9340 9706TIP3 OH285691 5.457 1.260 10.928 0.1259 -0.2605 0.1073 9706TIP3 H185692 5.477 1.173 10.894 -0.6098 -0.3450 -0.1147 9706TIP3 H285693 5.514 1.270 11.005 0.6403 -0.6957 -0.2102 9707TIP3 OH285694 10.111 6.188 11.693 -0.3155 -0.1826 0.1087 9707TIP3 H185695 10.112 6.102 11.651 0.6469 -0.2452 0.2504 9707TIP3 H285696 10.140 6.172 11.782 2.4628 0.6065 -0.5477 9708TIP3 OH285697 11.065 0.785 11.898 -0.0806 0.1973 0.3262 9708TIP3 H185698 10.977 0.756 11.922 -0.4248 -0.1555 -1.2268 9708TIP3 H285699 11.088 0.729 11.824 1.2863 0.5813 0.4468 9709TIP3 OH285700 4.741 5.293 12.169 -0.0256 -0.2193 0.5881 9709TIP3 H185701 4.649 5.309 12.193 0.1714 -1.4786 2.4194 9709TIP3 H285702 4.765 5.214 12.218 1.9546 -0.0942 -0.0888 9710TIP3 OH285703 0.625 4.555 3.079 0.4614 -0.5502 0.8246 9710TIP3 H185704 0.691 4.490 3.057 -0.0514 -0.2183 -2.1337 9710TIP3 H285705 0.663 4.638 3.050 -0.6665 -0.1689 0.3793 9711TIP3 OH285706 7.273 1.013 8.071 -0.0460 -0.3959 -0.4404 9711TIP3 H185707 7.285 1.103 8.103 -1.1610 -0.7077 0.9885 9711TIP3 H285708 7.178 0.998 8.078 0.2102 -1.9475 0.1604 9712TIP3 OH285709 8.763 3.773 3.366 -0.3341 0.4339 0.3469 9712TIP3 H185710 8.830 3.822 3.319 0.0833 -0.8905 -0.4987 9712TIP3 H285711 8.702 3.839 3.397 0.3703 1.5046 -0.4802 9713TIP3 OH285712 2.128 3.506 0.470 0.8125 -0.1334 0.6174 9713TIP3 H185713 2.203 3.562 0.454 -0.1463 0.5545 -2.0616 9713TIP3 H285714 2.121 3.452 0.390 -2.1095 0.5947 0.2508 9714TIP3 OH285715 1.067 7.571 11.326 -0.2765 -0.0157 0.0767 9714TIP3 H185716 0.990 7.628 11.324 0.6139 1.2303 -0.3007 9714TIP3 H285717 1.057 7.515 11.249 -0.6889 0.2859 -0.0948 9715TIP3 OH285718 6.667 7.558 1.360 -1.0811 0.2832 -0.1242 9715TIP3 H185719 6.694 7.648 1.380 1.7801 0.1011 -2.4187 9715TIP3 H285720 6.587 7.568 1.309 0.3655 1.8412 -2.3342 9716TIP3 OH285721 10.834 2.722 0.509 -0.0306 -0.6765 -0.6903 9716TIP3 H185722 10.806 2.747 0.597 -0.9832 -2.2411 -0.5068 9716TIP3 H285723 10.912 2.669 0.523 1.1632 0.9457 -0.9774 9717TIP3 OH285724 10.145 9.941 3.737 -0.2764 -0.3452 -0.0164 9717TIP3 H185725 10.053 9.918 3.729 -0.6787 1.3778 -0.7853 9717TIP3 H285726 10.163 9.934 3.831 -0.8714 -1.7115 0.0257 9718TIP3 OH285727 2.155 4.666 3.733 0.0431 -0.3342 0.0639 9718TIP3 H185728 2.176 4.705 3.818 2.4983 -1.7790 0.2128 9718TIP3 H285729 2.065 4.694 3.715 -0.6739 -0.2608 3.2763 9719TIP3 OH285730 11.281 1.859 1.372 -0.1134 -0.2606 0.3756 9719TIP3 H185731 11.240 1.774 1.360 -0.8342 -0.1166 1.6327 9719TIP3 H285732 11.303 1.888 1.283 -0.8283 -1.2728 -0.1479 9720TIP3 OH285733 2.270 0.746 8.430 0.7162 -0.2643 0.3197 9720TIP3 H185734 2.215 0.804 8.482 1.3635 -0.1596 0.9119 9720TIP3 H285735 2.209 0.689 8.383 0.1112 -0.2476 1.0732 9721TIP3 OH285736 9.487 2.416 10.987 0.2390 0.5453 0.4498 9721TIP3 H185737 9.557 2.351 10.989 -0.9856 -0.9173 -0.8765 9721TIP3 H285738 9.504 2.467 10.908 0.2848 0.7328 0.5820 9722TIP3 OH285739 5.882 3.600 0.873 0.0524 0.5443 0.1189 9722TIP3 H185740 5.806 3.655 0.894 -0.1013 0.0747 0.8041 9722TIP3 H285741 5.868 3.575 0.781 -1.9779 -1.6118 0.9249 9723TIP3 OH285742 3.280 7.331 11.863 0.5798 0.7150 0.4103 9723TIP3 H185743 3.229 7.411 11.849 -0.0088 0.3601 0.4976 9723TIP3 H285744 3.350 7.358 11.922 1.3656 1.5436 -0.8550 9724TIP3 OH285745 2.856 2.625 4.650 0.4400 0.1370 -0.4963 9724TIP3 H185746 2.886 2.534 4.637 -3.0553 -1.3633 0.7021 9724TIP3 H285747 2.894 2.650 4.734 -1.0228 -1.4706 0.7072 9725TIP3 OH285748 10.208 7.650 2.401 0.2251 -0.4284 -0.1155 9725TIP3 H185749 10.154 7.584 2.357 0.0744 0.5650 -1.4965 9725TIP3 H285750 10.295 7.639 2.365 -0.2947 1.6797 -2.3391 9726TIP3 OH285751 4.568 7.523 2.110 -0.0152 0.5099 -0.2868 9726TIP3 H185752 4.523 7.604 2.086 0.6132 0.7231 -0.7558 9726TIP3 H285753 4.645 7.551 2.159 -1.9591 0.0734 3.4050 9727TIP3 OH285754 1.690 9.520 2.213 0.4887 -0.0857 -0.6359 9727TIP3 H185755 1.725 9.608 2.199 2.7642 -0.8271 0.0289 9727TIP3 H285756 1.764 9.461 2.198 -0.5345 -1.7747 0.5468 9728TIP3 OH285757 10.075 5.136 0.202 0.4497 -0.1050 0.1694 9728TIP3 H185758 10.154 5.187 0.216 1.1311 -0.6579 -1.4212 9728TIP3 H285759 10.036 5.126 0.289 2.2303 -0.0012 1.0168 9729TIP3 OH285760 1.374 0.621 2.848 0.3339 0.2535 0.0110 9729TIP3 H185761 1.348 0.700 2.896 1.5416 -0.3240 1.6818 9729TIP3 H285762 1.292 0.574 2.833 -0.1188 0.6602 1.1196 9730TIP3 OH285763 4.746 1.248 3.981 -0.1013 0.2878 0.3221 9730TIP3 H185764 4.734 1.334 4.023 -1.9464 -0.3162 1.1491 9730TIP3 H285765 4.723 1.186 4.050 2.6156 -0.9862 0.2091 9731TIP3 OH285766 4.696 3.674 12.309 -0.0711 0.1100 -0.1189 9731TIP3 H185767 4.777 3.719 12.285 -0.2879 0.9656 0.6821 9731TIP3 H285768 4.671 3.625 12.231 1.8003 -1.0740 -0.0458 9732TIP3 OH285769 2.915 0.687 2.497 0.5453 0.0864 0.1785 9732TIP3 H185770 2.906 0.678 2.403 0.6512 -1.9734 0.3240 9732TIP3 H285771 2.825 0.697 2.529 0.3746 -0.7723 -0.0192 9733TIP3 OH285772 8.415 1.483 0.652 0.4259 -0.1288 0.1604 9733TIP3 H185773 8.418 1.394 0.687 0.6628 -0.9723 -1.8401 9733TIP3 H285774 8.473 1.533 0.708 0.1888 -1.1924 1.4111 9734TIP3 OH285775 10.697 2.461 9.272 0.6589 0.6514 -0.2941 9734TIP3 H185776 10.639 2.433 9.343 0.6089 -1.2456 -1.0404 9734TIP3 H285777 10.640 2.510 9.213 -0.3107 -1.4398 -1.1681 9735TIP3 OH285778 8.501 8.517 8.958 0.0800 -0.1855 -0.2699 9735TIP3 H185779 8.472 8.448 9.017 -1.4788 -0.3921 -1.2162 9735TIP3 H285780 8.421 8.546 8.913 0.6607 2.2537 0.1045 9736TIP3 OH285781 10.257 2.694 0.054 -0.0937 -0.0341 1.2879 9736TIP3 H185782 10.171 2.656 0.039 -0.8718 1.6187 1.3045 9736TIP3 H285783 10.269 2.756 -0.018 1.4673 -0.8432 0.8109 9737TIP3 OH285784 4.133 3.377 11.450 0.4203 -0.3729 -1.2493 9737TIP3 H185785 4.068 3.356 11.517 -1.0081 2.6651 -1.5003 9737TIP3 H285786 4.136 3.300 11.393 -1.1409 -1.5202 0.1375 9738TIP3 OH285787 8.290 11.032 12.924 0.4325 0.0074 -0.0621 9738TIP3 H185788 8.206 11.068 12.953 0.9266 0.8031 0.4287 9738TIP3 H285789 8.290 10.942 12.955 -0.5773 -0.2555 -0.7700 9739TIP3 OH285790 10.176 0.855 3.108 -0.3941 -0.5664 -0.2491 9739TIP3 H185791 10.253 0.903 3.079 -1.8870 0.4845 -2.8334 9739TIP3 H285792 10.117 0.922 3.142 -0.9470 -1.0690 -0.1945 9740TIP3 OH285793 0.612 4.977 1.541 -0.4014 -0.0847 0.8704 9740TIP3 H185794 0.538 4.928 1.578 -2.0963 1.3790 -0.3701 9740TIP3 H285795 0.647 4.920 1.473 -0.1101 -0.9705 1.7488 9741TIP3 OH285796 1.981 7.005 1.071 -0.1613 0.5059 0.3228 9741TIP3 H185797 2.001 6.952 0.994 -1.4273 0.4791 -0.0048 9741TIP3 H285798 2.048 6.980 1.135 0.1739 -0.3719 -0.3471 9742TIP3 OH285799 7.272 8.628 3.958 0.8577 0.5500 0.1616 9742TIP3 H185800 7.285 8.715 3.922 1.2063 0.5139 0.2020 9742TIP3 H285801 7.187 8.632 4.002 1.2065 1.0842 0.8055 9743TIP3 OH285802 9.940 4.492 10.317 -0.2044 0.3231 -0.0348 9743TIP3 H185803 9.969 4.475 10.227 -0.9232 0.5582 -0.3236 9743TIP3 H285804 9.848 4.518 10.307 -0.1146 0.9453 0.7156 9744TIP3 OH285805 10.809 2.126 2.890 -0.1833 0.4783 0.2647 9744TIP3 H185806 10.878 2.082 2.940 -0.3804 0.8058 0.8384 9744TIP3 H285807 10.752 2.055 2.859 1.1511 0.0787 -1.3970 9745TIP3 OH285808 1.103 2.130 10.761 0.1607 -0.8055 -0.5491 9745TIP3 H185809 1.152 2.049 10.775 1.9009 0.4038 0.9242 9745TIP3 H285810 1.057 2.145 10.844 -1.6428 -1.1725 -1.4304 9746TIP3 OH285811 1.455 5.752 3.932 0.2208 -1.1321 0.7967 9746TIP3 H185812 1.523 5.771 3.867 1.0836 -1.3450 1.6046 9746TIP3 H285813 1.386 5.708 3.883 -0.1626 0.7026 -0.3979 9747TIP3 OH285814 5.310 7.666 10.622 0.0443 -0.0673 -0.0813 9747TIP3 H185815 5.231 7.636 10.577 -0.5965 1.0054 0.2845 9747TIP3 H285816 5.370 7.592 10.618 -1.4702 -1.4052 0.7927 9748TIP3 OH285817 9.752 2.247 12.040 -0.8766 -0.2440 -0.2483 9748TIP3 H185818 9.773 2.203 11.957 -1.4805 0.1349 -0.6115 9748TIP3 H285819 9.758 2.340 12.019 0.4169 -0.1288 0.5228 9749TIP3 OH285820 5.348 2.507 12.709 0.9625 -0.3310 0.2607 9749TIP3 H185821 5.305 2.458 12.779 -1.8899 0.2826 -0.9043 9749TIP3 H285822 5.413 2.560 12.754 -1.0919 0.4214 2.5989 9750TIP3 OH285823 5.598 6.440 8.791 -0.1195 -0.0588 0.3403 9750TIP3 H185824 5.612 6.504 8.722 -0.5636 1.2215 1.3899 9750TIP3 H285825 5.678 6.443 8.843 -0.6430 0.6279 1.1388 9751TIP3 OH285826 11.781 2.332 8.820 0.2281 -0.1925 0.2254 9751TIP3 H185827 11.777 2.396 8.749 -0.7216 -0.7677 -0.2635 9751TIP3 H285828 11.690 2.316 8.842 0.4918 -0.6735 0.9866 9752TIP3 OH285829 7.425 2.394 1.165 -0.0641 -0.4307 0.2603 9752TIP3 H185830 7.333 2.368 1.175 0.2940 -1.7486 0.3818 9752TIP3 H285831 7.441 2.388 1.071 -0.5535 1.5246 0.0165 9753TIP3 OH285832 8.238 1.308 9.149 -0.1040 0.1541 0.0468 9753TIP3 H185833 8.171 1.282 9.211 0.0868 -2.2172 -0.6107 9753TIP3 H285834 8.314 1.253 9.171 0.7652 0.9826 -0.7724 9754TIP3 OH285835 9.636 10.455 12.472 -0.5363 0.3312 0.2298 9754TIP3 H185836 9.668 10.535 12.431 0.7522 0.9965 2.3744 9754TIP3 H285837 9.704 10.390 12.455 0.4137 0.8250 1.8404 9755TIP3 OH285838 0.947 11.759 12.997 -0.6367 -0.7447 0.1158 9755TIP3 H185839 0.885 11.711 12.942 -1.0962 -0.4585 0.3784 9755TIP3 H285840 1.025 11.768 12.942 -1.7479 1.2637 -1.2909 9756TIP3 OH285841 0.216 1.270 8.875 -0.1495 -0.2377 0.1400 9756TIP3 H185842 0.122 1.273 8.892 -0.2743 -0.7101 -0.4266 9756TIP3 H285843 0.234 1.178 8.854 0.5805 -0.3131 1.0096 9757TIP3 OH285844 1.550 2.590 3.063 -0.2257 -0.9450 0.0303 9757TIP3 H185845 1.511 2.525 3.004 2.2989 -0.8532 -1.9439 9757TIP3 H285846 1.529 2.674 3.022 -1.4481 -0.6365 1.2535 9758TIP3 OH285847 4.815 3.370 4.122 -0.1066 0.5743 -0.2167 9758TIP3 H185848 4.850 3.396 4.036 0.1969 -0.1540 -0.3192 9758TIP3 H285849 4.774 3.450 4.156 -0.6129 0.7676 -1.2295 9759TIP3 OH285850 3.885 5.902 4.359 0.4241 0.4515 -0.5034 9759TIP3 H185851 3.960 5.843 4.354 0.4913 0.6359 -2.4865 9759TIP3 H285852 3.808 5.845 4.355 0.4889 0.4225 -1.6452 9760TIP3 OH285853 1.110 4.501 12.921 0.0544 0.2088 0.0447 9760TIP3 H185854 1.066 4.581 12.946 -1.7101 -0.4575 -0.7901 9760TIP3 H285855 1.113 4.449 13.001 -2.5679 -0.5558 -0.2659 9761TIP3 OH285856 2.519 0.063 0.500 -0.4128 0.2305 0.0591 9761TIP3 H185857 2.434 0.042 0.462 -0.2512 -0.6440 0.1530 9761TIP3 H285858 2.499 0.098 0.587 -0.6694 -0.2259 0.1882 9762TIP3 OH285859 0.377 10.845 1.736 -0.2993 0.0558 -0.2406 9762TIP3 H185860 0.409 10.932 1.757 1.2440 -0.2775 -1.0253 9762TIP3 H285861 0.302 10.859 1.679 0.8073 0.8925 -1.5417 9763TIP3 OH285862 7.723 6.196 12.949 0.5017 0.5832 -0.0741 9763TIP3 H185863 7.743 6.114 12.904 -1.0597 0.2668 -0.2690 9763TIP3 H285864 7.773 6.262 12.901 0.8838 -0.0963 -0.6452 9764TIP3 OH285865 6.127 2.210 4.317 -0.4170 -0.1618 0.1406 9764TIP3 H185866 6.040 2.240 4.291 0.5828 0.5321 -2.9244 9764TIP3 H285867 6.126 2.116 4.298 -1.0059 -0.5334 1.8611 9765TIP3 OH285868 1.977 3.701 4.374 -0.5463 0.0165 0.7656 9765TIP3 H185869 2.041 3.772 4.378 -0.7994 0.2537 0.6927 9765TIP3 H285870 1.986 3.655 4.457 -0.2003 -0.0224 0.7065 9766TIP3 OH285871 1.382 2.487 10.908 -0.5439 0.1226 -0.3454 9766TIP3 H185872 1.447 2.557 10.906 0.2910 -0.6443 -2.1249 9766TIP3 H285873 1.395 2.445 10.993 -0.4981 1.5686 0.4024 9767TIP3 OH285874 6.347 6.241 0.577 0.4478 0.5805 0.7856 9767TIP3 H185875 6.419 6.298 0.548 0.8480 0.0577 0.7303 9767TIP3 H285876 6.327 6.186 0.501 -0.5885 1.2895 0.5324 9768TIP3 OH285877 9.547 10.709 10.645 0.3085 0.2796 0.0162 9768TIP3 H185878 9.640 10.721 10.627 0.5775 -1.8626 -0.2378 9768TIP3 H285879 9.537 10.615 10.659 -2.3342 -0.0122 -2.9397 9769TIP3 OH285880 4.303 10.818 10.050 0.0856 0.3318 0.5849 9769TIP3 H185881 4.330 10.756 9.983 1.5735 2.4001 -0.8796 9769TIP3 H285882 4.271 10.764 10.122 2.1496 -2.1461 -0.2039 9770TIP3 OH285883 0.712 6.396 9.724 -0.1205 -0.1381 0.1289 9770TIP3 H185884 0.760 6.318 9.695 0.5103 0.5204 -0.6721 9770TIP3 H285885 0.778 6.465 9.726 -0.9297 0.6794 -0.4992 9771TIP3 OH285886 5.806 3.149 1.489 0.2747 0.0519 -0.1148 9771TIP3 H185887 5.731 3.113 1.441 0.6885 2.0822 -2.4791 9771TIP3 H285888 5.780 3.238 1.510 1.5680 0.3821 0.1590 9772TIP3 OH285889 0.141 2.184 12.484 0.3550 0.0108 -0.1432 9772TIP3 H185890 0.218 2.188 12.540 0.5777 -1.2873 -0.3236 9772TIP3 H285891 0.084 2.119 12.526 1.1014 -2.0126 -2.0381 9773TIP3 OH285892 9.049 0.418 11.826 0.1812 0.8928 0.5163 9773TIP3 H185893 9.103 0.453 11.897 -0.7223 2.9258 0.2622 9773TIP3 H285894 9.021 0.332 11.857 -0.2558 1.7693 2.6719 9774TIP3 OH285895 7.364 7.751 12.190 -0.1047 0.1557 -0.1722 9774TIP3 H185896 7.431 7.706 12.140 1.3370 -1.0196 2.6114 9774TIP3 H285897 7.407 7.830 12.223 -1.0591 0.9737 -0.8227 9775TIP3 OH285898 1.609 8.708 12.527 0.0086 0.4073 0.1298 9775TIP3 H185899 1.550 8.633 12.517 -0.5082 0.9177 -0.9516 9775TIP3 H285900 1.587 8.765 12.453 2.2627 0.3690 -0.6425 9776TIP3 OH285901 3.621 0.453 9.060 -0.8603 0.3075 -0.3278 9776TIP3 H185902 3.617 0.398 9.138 2.4150 -0.1081 -0.3140 9776TIP3 H285903 3.628 0.392 8.988 -1.7126 0.7132 -0.7679 9777TIP3 OH285904 5.671 3.222 3.884 -0.7544 -0.3307 -0.1035 9777TIP3 H185905 5.710 3.141 3.916 -1.2393 -0.6728 -0.3564 9777TIP3 H285906 5.743 3.269 3.842 -0.4383 -0.5656 0.1724 9778TIP3 OH285907 10.568 5.227 10.717 -0.1739 -0.6526 -0.1863 9778TIP3 H185908 10.498 5.282 10.751 -0.3091 -1.2276 0.4907 9778TIP3 H285909 10.544 5.212 10.625 -0.1654 0.3427 -0.3659 9779TIP3 OH285910 8.589 5.817 9.457 0.0794 0.0592 -0.1805 9779TIP3 H185911 8.529 5.764 9.404 1.3823 -2.0400 0.3058 9779TIP3 H285912 8.556 5.807 9.546 0.8495 -0.7491 0.0314 9780TIP3 OH285913 0.223 3.140 4.132 -0.5343 -0.0539 -0.2093 9780TIP3 H185914 0.293 3.078 4.115 1.1801 2.1012 -1.5711 9780TIP3 H285915 0.234 3.166 4.223 -0.5545 -0.8779 0.0302 9781TIP3 OH285916 9.120 7.121 8.536 0.2654 -0.0210 0.1333 9781TIP3 H185917 9.096 7.139 8.627 -2.8096 -1.5604 -0.2440 9781TIP3 H285918 9.072 7.186 8.485 -0.2843 -0.9218 -0.5191 9782TIP3 OH285919 5.022 1.516 11.103 1.0069 0.0896 0.5265 9782TIP3 H185920 5.101 1.476 11.067 1.3320 1.0613 0.1338 9782TIP3 H285921 4.961 1.442 11.115 2.3900 -0.8624 2.0451 9783TIP3 OH285922 0.311 9.176 2.609 -0.1433 0.1719 0.5065 9783TIP3 H185923 0.398 9.147 2.635 0.0987 0.7014 0.2971 9783TIP3 H285924 0.300 9.261 2.651 0.1451 0.9197 -0.8570 9784TIP3 OH285925 8.432 0.176 1.779 0.6296 -0.4581 0.2992 9784TIP3 H185926 8.511 0.122 1.770 0.3332 -0.7408 -0.7523 9784TIP3 H285927 8.402 0.160 1.868 0.5526 -2.0313 0.0118 9785TIP3 OH285928 3.273 6.521 11.505 -0.3860 0.0269 -0.0360 9785TIP3 H185929 3.314 6.456 11.563 0.0414 0.3796 0.0684 9785TIP3 H285930 3.298 6.606 11.543 1.3855 0.3254 -1.6710 9786TIP3 OH285931 10.790 11.115 2.741 0.5502 -0.2004 -0.3077 9786TIP3 H185932 10.822 11.100 2.652 1.5409 -1.2171 0.1932 9786TIP3 H285933 10.844 11.058 2.796 -0.4033 0.0031 0.8880 9787TIP3 OH285934 8.704 11.579 2.899 -0.1665 0.5370 -0.0710 9787TIP3 H185935 8.616 11.553 2.872 -0.9017 1.3727 1.3648 9787TIP3 H285936 8.702 11.675 2.897 0.9989 0.5595 -0.8473 9788TIP3 OH285937 9.954 7.342 2.848 -0.3191 0.4267 -0.5032 9788TIP3 H185938 9.879 7.358 2.905 0.0406 -2.7491 1.0756 9788TIP3 H285939 10.023 7.312 2.907 1.2063 0.3366 -2.2597 9789TIP3 OH285940 11.240 2.815 10.257 0.0432 -0.4749 -0.3179 9789TIP3 H185941 11.172 2.773 10.205 -0.1293 -2.0876 1.1150 9789TIP3 H285942 11.193 2.854 10.331 0.4691 0.2620 -0.4225 9790TIP3 OH285943 2.298 8.245 12.351 0.1664 0.5060 -0.2347 9790TIP3 H185944 2.391 8.229 12.334 0.4077 0.7294 0.8164 9790TIP3 H285945 2.254 8.166 12.321 0.6501 0.5416 -1.0727 9791TIP3 OH285946 9.068 11.211 1.413 -0.3394 -0.4863 0.2613 9791TIP3 H185947 9.088 11.263 1.335 -1.2971 2.2160 1.6887 9791TIP3 H285948 9.154 11.191 1.450 0.0694 -0.2167 -0.5069 9792TIP3 OH285949 11.334 6.428 1.631 0.1486 0.2533 1.1278 9792TIP3 H185950 11.291 6.469 1.706 -1.5779 1.9421 -0.6658 9792TIP3 H285951 11.343 6.499 1.567 -0.2152 -1.5022 -0.9955 9793TIP3 OH285952 2.709 5.569 11.320 -0.5515 -0.0049 -0.2889 9793TIP3 H185953 2.781 5.590 11.259 1.0356 -1.8953 0.8266 9793TIP3 H285954 2.739 5.603 11.404 -1.6641 0.4544 -0.0563 9794TIP3 OH285955 11.485 10.375 12.292 0.6737 0.3936 -0.6618 9794TIP3 H185956 11.502 10.318 12.218 -1.1140 -0.1697 -0.6905 9794TIP3 H285957 11.442 10.319 12.357 -0.6558 1.5553 -0.4837 9795TIP3 OH285958 11.203 0.155 0.293 0.1573 -0.2916 -0.3147 9795TIP3 H185959 11.227 0.096 0.222 1.3572 1.7271 -1.6892 9795TIP3 H285960 11.284 0.166 0.343 -0.2035 -0.2411 0.2702 9796TIP3 OH285961 2.207 5.638 10.173 -0.1219 0.4418 -0.0135 9796TIP3 H185962 2.284 5.640 10.229 0.2737 3.0818 -0.5344 9796TIP3 H285963 2.242 5.624 10.085 -0.6794 -2.9033 0.1737 9797TIP3 OH285964 4.647 7.975 9.565 0.1809 -0.2825 0.0523 9797TIP3 H185965 4.700 7.935 9.633 -1.5109 -1.4297 0.7754 9797TIP3 H285966 4.591 8.037 9.611 2.5498 2.8754 -1.0200 9798TIP3 OH285967 0.598 8.209 11.023 -0.3499 0.2261 -0.0877 9798TIP3 H185968 0.615 8.244 10.935 0.9213 -2.3229 -0.9605 9798TIP3 H285969 0.685 8.182 11.054 -0.7124 1.4077 2.1763 9799TIP3 OH285970 7.671 9.999 9.866 -0.2512 -0.3920 0.2282 9799TIP3 H185971 7.625 9.926 9.907 -1.0515 -1.6831 -2.6960 9799TIP3 H285972 7.764 9.978 9.876 -0.4153 -0.5401 1.5253 9800TIP3 OH285973 0.632 4.981 8.804 -0.6169 0.3841 0.2425 9800TIP3 H185974 0.598 5.053 8.857 1.3609 1.7255 -0.1845 9800TIP3 H285975 0.675 4.923 8.867 -0.9996 0.3110 0.4380 9801TIP3 OH285976 7.044 7.713 4.309 -0.2131 0.2838 -0.1635 9801TIP3 H185977 7.094 7.646 4.262 0.0901 -0.8789 1.7034 9801TIP3 H285978 6.954 7.701 4.278 0.1089 0.1668 -1.1013 9802TIP3 OH285979 9.479 7.119 9.476 0.6081 0.1223 0.0781 9802TIP3 H185980 9.445 7.208 9.483 0.5653 0.1123 0.0056 9802TIP3 H285981 9.401 7.064 9.486 0.4954 0.1139 -0.7322 9803TIP3 OH285982 5.636 8.290 9.105 0.1939 0.5259 0.1120 9803TIP3 H185983 5.719 8.310 9.063 1.4825 -2.0206 1.2256 9803TIP3 H285984 5.596 8.223 9.050 -0.2582 0.4106 0.5667 9804TIP3 OH285985 7.619 10.845 3.005 -0.4539 -0.3046 -0.4810 9804TIP3 H185986 7.595 10.872 3.094 0.1125 1.3747 -0.8004 9804TIP3 H285987 7.618 10.750 3.008 3.7125 -0.5129 2.5652 9805TIP3 OH285988 4.344 10.723 2.708 0.1584 0.6482 -0.0294 9805TIP3 H185989 4.388 10.806 2.691 -3.1975 3.0022 1.7041 9805TIP3 H285990 4.342 10.716 2.803 0.8269 -1.7838 -0.1268 9806TIP3 OH285991 2.161 4.917 9.684 -0.5558 -0.2387 0.0041 9806TIP3 H185992 2.121 4.845 9.734 -0.1627 -0.4413 0.0290 9806TIP3 H285993 2.241 4.880 9.649 0.3836 0.6020 1.1880 9807TIP3 OH285994 9.572 7.972 3.467 -0.1319 -0.2855 0.7461 9807TIP3 H185995 9.596 7.928 3.385 1.7198 1.3166 0.3695 9807TIP3 H285996 9.476 7.968 3.468 -0.3444 0.9345 -2.3004 9808TIP3 OH285997 5.179 1.263 11.279 -0.0210 -0.3845 0.1635 9808TIP3 H185998 5.156 1.280 11.187 1.3859 0.9582 0.0216 9808TIP3 H285999 5.265 1.303 11.290 0.8313 -2.4203 1.5159 9809TIP3 OH286000 6.158 3.560 2.395 -0.2597 0.7475 -0.6547 9809TIP3 H186001 6.186 3.590 2.482 -2.1043 1.9747 -0.4129 9809TIP3 H286002 6.184 3.630 2.336 -1.4336 1.2314 -0.6338 9810TIP3 OH286003 5.367 0.688 1.345 -0.1193 0.2607 0.3463 9810TIP3 H186004 5.336 0.762 1.292 0.8415 1.5379 1.4824 9810TIP3 H286005 5.369 0.722 1.434 1.8701 -0.6224 0.6898 9811TIP3 OH286006 1.929 11.350 2.556 0.2343 0.7833 -0.3958 9811TIP3 H186007 1.965 11.289 2.621 -0.0884 0.2248 -0.7373 9811TIP3 H286008 1.978 11.431 2.569 -0.5032 1.0179 1.2535 9812TIP3 OH286009 6.742 0.431 3.438 -0.1284 -0.1276 -0.3113 9812TIP3 H186010 6.773 0.442 3.348 0.8749 -1.0176 -0.0978 9812TIP3 H286011 6.692 0.350 3.437 -1.2882 0.5591 -0.3331 9813TIP3 OH286012 2.740 7.797 9.082 -0.7078 -0.0996 0.3127 9813TIP3 H186013 2.751 7.830 9.171 -2.2681 -0.5352 0.7066 9813TIP3 H286014 2.829 7.786 9.049 -0.0986 1.7533 1.1725 9814TIP3 OH286015 2.891 8.520 9.141 0.1570 0.0520 0.2802 9814TIP3 H186016 2.832 8.545 9.211 -0.2516 -0.3798 0.0969 9814TIP3 H286017 2.839 8.530 9.061 1.0965 2.0611 -0.1225 9815TIP3 OH286018 9.282 6.634 11.946 -0.2740 0.0266 -0.6254 9815TIP3 H186019 9.226 6.709 11.928 -1.4376 -0.3444 1.2131 9815TIP3 H286020 9.233 6.559 11.911 0.0707 -0.0798 -0.8867 9816TIP3 OH286021 11.498 0.662 1.119 0.1539 0.9625 -0.1726 9816TIP3 H186022 11.447 0.714 1.180 -0.4820 0.4724 -0.2826 9816TIP3 H286023 11.566 0.621 1.173 -1.3816 -0.7846 0.5387 9817TIP3 OH286024 10.556 3.146 12.158 0.8734 0.0898 -0.2751 9817TIP3 H186025 10.646 3.153 12.188 1.1408 -0.6137 -0.8833 9817TIP3 H286026 10.561 3.162 12.064 0.6013 -1.5060 -0.5885 9818TIP3 OH286027 11.365 6.698 2.181 -0.2482 0.5308 -0.0699 9818TIP3 H186028 11.308 6.763 2.142 -0.4606 1.3233 1.4745 9818TIP3 H286029 11.307 6.645 2.235 0.3961 1.1613 1.2925 9819TIP3 OH286030 8.760 7.144 12.641 -0.1376 -0.1161 0.1648 9819TIP3 H186031 8.815 7.203 12.589 -0.2849 0.5143 0.7076 9819TIP3 H286032 8.813 7.065 12.651 1.6651 1.2235 2.4697 9820TIP3 OH286033 5.969 11.584 1.016 -0.2663 -0.0191 0.9804 9820TIP3 H186034 5.906 11.628 1.074 -1.9808 -1.9773 0.7292 9820TIP3 H286035 6.005 11.514 1.070 0.5958 0.1672 0.6547 9821TIP3 OH286036 0.947 5.043 12.441 0.6353 0.2982 -0.3012 9821TIP3 H186037 1.030 5.028 12.486 -0.5736 -1.4438 1.5120 9821TIP3 H286038 0.897 5.100 12.499 -0.0402 0.0310 -0.6079 9822TIP3 OH286039 7.457 11.640 8.979 0.1749 0.0529 -0.0190 9822TIP3 H186040 7.392 11.627 8.910 1.2998 0.6611 -1.2274 9822TIP3 H286041 7.429 11.580 9.049 -0.6719 -1.0104 -1.2119 9823TIP3 OH286042 0.075 5.367 13.025 0.4134 -0.8084 0.1419 9823TIP3 H186043 0.130 5.429 13.073 0.6080 -0.3001 -0.6999 9823TIP3 H286044 0.097 5.281 13.061 0.4510 -0.4303 1.0344 9824TIP3 OH286045 10.542 0.170 9.184 -0.0844 0.2134 0.3259 9824TIP3 H186046 10.486 0.187 9.108 -0.3377 1.7462 0.8113 9824TIP3 H286047 10.491 0.111 9.239 -0.3608 -0.0294 -0.1870 9825TIP3 OH286048 8.541 6.901 2.745 -0.3239 -0.4008 0.5971 9825TIP3 H186049 8.586 6.980 2.777 0.6955 -1.0457 0.8109 9825TIP3 H286050 8.573 6.831 2.802 -0.6897 -1.0830 -0.0226 9826TIP3 OH286051 9.817 0.318 12.361 0.4004 0.4335 -0.2607 9826TIP3 H186052 9.905 0.355 12.350 0.7067 -0.3191 -0.4194 9826TIP3 H286053 9.793 0.340 12.451 0.8307 0.4731 -0.1508 9827TIP3 OH286054 4.122 1.440 4.235 -0.2606 -0.1433 -0.3051 9827TIP3 H186055 4.191 1.378 4.209 0.5192 0.2385 0.7986 9827TIP3 H286056 4.143 1.520 4.187 0.7174 0.3089 0.8147 9828TIP3 OH286057 5.777 4.433 12.905 0.2157 -0.1403 0.0596 9828TIP3 H186058 5.871 4.421 12.915 0.3205 1.4280 1.3606 9828TIP3 H286059 5.738 4.355 12.946 0.9306 0.1432 1.3277 9829TIP3 OH286060 3.200 6.626 4.392 0.5623 -0.4798 0.4845 9829TIP3 H186061 3.159 6.558 4.338 1.8716 -0.7981 -0.1545 9829TIP3 H286062 3.233 6.578 4.468 -1.3227 -0.0250 1.6476 9830TIP3 OH286063 5.967 2.358 0.779 -0.1432 0.4094 0.0510 9830TIP3 H186064 5.904 2.293 0.748 0.8500 -1.0353 0.9583 9830TIP3 H286065 5.930 2.391 0.861 -0.8802 1.3813 -0.6477 9831TIP3 OH286066 0.871 3.128 0.269 -0.4368 -0.4917 -0.7793 9831TIP3 H186067 0.850 3.045 0.226 -1.7377 -0.0447 -1.0520 9831TIP3 H286068 0.800 3.187 0.243 -1.1880 -0.1521 1.8418 9832TIP3 OH286069 11.563 4.145 10.941 0.0024 0.1470 0.2610 9832TIP3 H186070 11.511 4.097 11.006 -0.2125 0.1989 0.1307 9832TIP3 H286071 11.546 4.099 10.858 -0.8170 0.9010 -0.0076 9833TIP3 OH286072 7.493 2.664 9.508 -0.5758 -0.5516 -0.7258 9833TIP3 H186073 7.444 2.746 9.514 -1.8119 -1.0391 -3.2144 9833TIP3 H286074 7.584 2.690 9.522 -1.1131 0.9911 0.0768 9834TIP3 OH286075 3.309 0.614 12.877 0.2317 0.4100 -0.7629 9834TIP3 H186076 3.248 0.567 12.820 -1.8073 0.2769 1.3767 9834TIP3 H286077 3.266 0.614 12.962 2.7689 1.3170 0.6034 9835TIP3 OH286078 0.390 3.504 9.221 -0.1853 0.3960 0.3093 9835TIP3 H186079 0.304 3.515 9.181 -0.9538 3.6611 2.4464 9835TIP3 H286080 0.450 3.551 9.164 -0.4254 0.9623 0.5194 9836TIP3 OH286081 2.603 6.939 3.576 0.4345 0.3599 -0.0119 9836TIP3 H186082 2.507 6.938 3.568 0.3668 -0.8995 0.7652 9836TIP3 H286083 2.633 6.970 3.491 -0.6338 -0.2376 -0.6351 9837TIP3 OH286084 11.201 3.020 3.957 -0.4741 0.4708 0.1260 9837TIP3 H186085 11.225 2.956 4.023 1.3938 0.1878 -0.7589 9837TIP3 H286086 11.208 3.105 4.001 -0.4548 0.2169 0.6127 9838TIP3 OH286087 4.314 9.712 0.566 0.0764 -0.0870 -0.1228 9838TIP3 H186088 4.271 9.755 0.640 0.9284 1.5253 -0.5305 9838TIP3 H286089 4.256 9.728 0.491 -0.0232 -0.3852 -0.1102 9839TIP3 OH286090 6.037 7.160 10.451 0.0417 0.1996 -0.5268 9839TIP3 H186091 5.977 7.092 10.420 -1.1098 0.9009 0.0820 9839TIP3 H286092 6.079 7.121 10.528 0.8200 -0.5091 -1.2922 9840TIP3 OH286093 8.577 9.667 2.779 0.2297 -0.1759 -0.6926 9840TIP3 H186094 8.574 9.631 2.690 1.7339 -0.1600 -0.7838 9840TIP3 H286095 8.486 9.679 2.803 -0.2567 2.0977 -3.1561 9841TIP3 OH286096 7.878 4.098 9.974 0.4494 -0.1591 0.0358 9841TIP3 H186097 7.929 4.050 9.909 1.3544 0.9173 -0.0922 9841TIP3 H286098 7.828 4.161 9.923 -0.0314 -0.3522 0.2681 9842TIP3 OH286099 10.230 0.052 0.665 -0.1887 -0.3344 0.1290 9842TIP3 H186100 10.272 0.058 0.750 -0.0971 1.8289 -0.0008 9842TIP3 H286101 10.277 0.115 0.610 -1.6429 -0.0392 -0.8659 9843TIP3 OH286102 8.945 10.068 11.094 0.1797 -0.4355 -0.5752 9843TIP3 H186103 8.917 10.133 11.157 1.9420 1.1955 -1.3524 9843TIP3 H286104 8.864 10.032 11.057 -0.8734 1.7541 -0.5384 9844TIP3 OH286105 1.679 4.848 1.016 -0.8484 -0.2585 -0.2578 9844TIP3 H186106 1.715 4.839 0.928 -0.9311 -1.1588 -0.2137 9844TIP3 H286107 1.590 4.813 1.010 -1.4521 1.2100 -0.1809 9845TIP3 OH286108 5.639 6.554 1.820 -0.3261 -0.0256 0.2719 9845TIP3 H186109 5.570 6.498 1.853 -1.7158 0.8527 -0.9962 9845TIP3 H286110 5.643 6.535 1.726 0.9261 0.1954 0.2518 9846TIP3 OH286111 5.548 6.542 2.637 0.0673 -0.2771 0.4729 9846TIP3 H186112 5.482 6.609 2.621 0.8861 0.6527 0.8326 9846TIP3 H286113 5.617 6.560 2.574 -0.1198 -1.4060 -0.0821 9847TIP3 OH286114 10.064 10.085 11.849 0.4566 -0.2835 -0.1430 9847TIP3 H186115 10.015 10.153 11.804 0.2699 -0.8789 -0.8578 9847TIP3 H286116 9.997 10.030 11.890 0.6277 0.2964 0.9294 9848TIP3 OH286117 10.106 5.709 12.676 0.4473 -0.4025 0.0706 9848TIP3 H186118 10.037 5.772 12.697 1.0319 0.2348 0.0749 9848TIP3 H286119 10.180 5.734 12.730 1.5684 0.5202 -1.7731 9849TIP3 OH286120 3.749 9.778 4.480 -0.4192 0.0116 0.1029 9849TIP3 H186121 3.843 9.759 4.479 -0.3119 0.5338 0.2018 9849TIP3 H286122 3.741 9.858 4.531 -0.8439 0.3803 -0.5336 9850TIP3 OH286123 4.965 4.144 3.442 -0.1501 0.4796 0.2471 9850TIP3 H186124 5.017 4.071 3.408 0.3089 0.6660 0.5371 9850TIP3 H286125 5.009 4.222 3.410 -1.3668 0.6458 -1.1465 9851TIP3 OH286126 10.324 8.088 11.563 0.4134 0.2043 -0.1773 9851TIP3 H186127 10.292 8.003 11.532 1.6343 -0.5543 0.5653 9851TIP3 H286128 10.244 8.134 11.589 -0.2673 -0.7673 -0.4381 9852TIP3 OH286129 7.681 8.909 3.606 -0.3894 0.3798 0.1822 9852TIP3 H186130 7.627 8.945 3.536 1.0609 0.2016 -1.0661 9852TIP3 H286131 7.767 8.895 3.566 0.3094 -0.3123 1.8315 9853TIP3 OH286132 11.138 10.489 8.998 0.1250 -0.2592 0.2365 9853TIP3 H186133 11.163 10.578 8.973 0.0233 -0.1524 0.5123 9853TIP3 H286134 11.080 10.500 9.073 -0.5297 -0.5226 -0.2208 9854TIP3 OH286135 8.923 4.388 11.742 -0.2727 0.1801 -0.2238 9854TIP3 H186136 8.829 4.376 11.757 0.0978 -0.7532 1.7392 9854TIP3 H286137 8.965 4.330 11.806 1.6602 3.0908 1.4100 9855TIP3 OH286138 8.478 10.464 11.570 -0.2039 0.1819 -0.0052 9855TIP3 H186139 8.475 10.440 11.663 -1.3193 -1.0430 -0.3279 9855TIP3 H286140 8.387 10.460 11.541 -0.1500 2.5388 -0.7082 9856TIP3 OH286141 7.956 8.976 1.155 0.2492 0.5709 -0.1308 9856TIP3 H186142 7.957 8.892 1.110 -0.5818 1.6694 -2.3337 9856TIP3 H286143 7.894 9.029 1.105 0.2161 2.2866 1.6181 9857TIP3 OH286144 9.671 9.547 8.257 -0.1038 -0.2448 -1.0241 9857TIP3 H186145 9.582 9.563 8.286 -0.4331 -1.6673 -1.1735 9857TIP3 H286146 9.686 9.610 8.187 -1.1675 -0.3055 -1.3218 9858TIP3 OH286147 1.586 1.301 9.465 0.0412 -0.0796 0.4234 9858TIP3 H186148 1.620 1.212 9.464 -0.7833 -0.4115 1.0434 9858TIP3 H286149 1.513 1.300 9.403 0.5478 0.3848 -0.1931 9859TIP3 OH286150 6.113 8.395 3.164 -0.8562 -0.3582 -0.7528 9859TIP3 H186151 6.031 8.395 3.213 -0.7830 1.4399 -0.5890 9859TIP3 H286152 6.131 8.487 3.145 1.3656 -0.6576 -0.3799 9860TIP3 OH286153 7.637 0.289 3.947 0.2756 -0.3186 0.6778 9860TIP3 H186154 7.665 0.222 4.009 -0.2930 0.0545 1.3561 9860TIP3 H286155 7.681 0.369 3.976 1.4583 -0.5047 -0.5021 9861TIP3 OH286156 8.405 1.398 4.334 -0.3755 -0.0198 0.4865 9861TIP3 H186157 8.499 1.399 4.354 -0.0950 1.2951 -0.7718 9861TIP3 H286158 8.389 1.480 4.288 -2.2038 -0.1213 0.8526 9862TIP3 OH286159 1.889 4.931 12.134 -0.7918 0.5441 0.1755 9862TIP3 H186160 1.914 4.839 12.149 1.8808 0.6839 -2.4505 9862TIP3 H286161 1.948 4.981 12.190 -1.0863 0.7102 0.3396 9863TIP3 OH286162 5.760 0.377 9.448 -0.1763 -0.1111 0.1737 9863TIP3 H186163 5.695 0.446 9.431 1.5361 0.9589 -2.7601 9863TIP3 H286164 5.747 0.314 9.377 0.2366 -1.3326 1.1492 9864TIP3 OH286165 4.684 11.768 3.791 0.2122 0.1693 0.0672 9864TIP3 H186166 4.636 11.798 3.713 -1.1030 -0.5266 0.5717 9864TIP3 H286167 4.626 11.790 3.864 -0.2136 -2.2963 0.5631 9865TIP3 OH286168 10.199 4.662 11.804 -0.5203 -0.3338 0.0766 9865TIP3 H186169 10.104 4.650 11.810 -0.5579 -0.2409 -0.3520 9865TIP3 H286170 10.229 4.594 11.745 -0.0506 -1.6410 1.7552 9866TIP3 OH286171 6.012 8.566 9.183 0.0377 0.4859 0.0063 9866TIP3 H186172 5.969 8.512 9.117 0.5054 0.4736 -0.2890 9866TIP3 H286173 5.982 8.530 9.267 0.2097 -0.1152 -0.1921 9867TIP3 OH286174 5.071 9.993 10.574 0.1010 0.2934 0.5729 9867TIP3 H186175 5.061 10.036 10.489 0.6126 0.1664 0.4453 9867TIP3 H286176 5.157 9.952 10.571 -1.2485 -2.7406 -0.2047 9868TIP3 OH286177 1.371 5.604 10.005 0.0907 0.1908 0.5491 9868TIP3 H186178 1.344 5.686 10.047 -0.8055 -0.9018 2.2396 9868TIP3 H286179 1.330 5.535 10.058 2.6039 -1.4504 0.5408 9869TIP3 OH286180 4.012 4.394 10.364 -0.0971 -0.2382 0.2302 9869TIP3 H186181 3.964 4.340 10.302 -0.6812 0.5580 -0.0183 9869TIP3 H286182 3.968 4.479 10.362 1.3408 0.5337 -0.0508 9870TIP3 OH286183 11.596 11.271 1.709 -0.1642 -0.7264 0.6004 9870TIP3 H186184 11.575 11.363 1.688 0.3427 -0.4160 1.4091 9870TIP3 H286185 11.687 11.261 1.680 -0.6540 -1.3995 -0.7821 9871TIP3 OH286186 6.581 8.435 0.146 -0.2259 0.5212 -0.1140 9871TIP3 H186187 6.629 8.355 0.167 -0.7592 0.8214 2.4946 9871TIP3 H286188 6.644 8.488 0.096 1.3727 -0.0860 1.1568 9872TIP3 OH286189 10.024 10.754 10.324 -0.7922 -0.5664 0.2865 9872TIP3 H186190 10.098 10.700 10.296 -1.5176 -1.6529 0.3697 9872TIP3 H286191 10.064 10.832 10.362 0.2783 -0.6818 -0.5503 9873TIP3 OH286192 4.873 5.384 2.610 -0.3455 0.3912 0.4338 9873TIP3 H186193 4.903 5.435 2.535 -0.0560 1.2984 1.1317 9873TIP3 H286194 4.954 5.357 2.654 -0.1166 -4.9545 -2.4553 9874TIP3 OH286195 6.357 1.580 1.607 0.0468 0.3721 -0.3625 9874TIP3 H186196 6.295 1.520 1.565 -0.2417 1.6272 -1.8278 9874TIP3 H286197 6.440 1.566 1.561 -0.0687 1.1868 -0.8552 9875TIP3 OH286198 11.165 1.366 10.390 0.2942 0.1589 -0.0196 9875TIP3 H186199 11.249 1.404 10.364 -0.1408 0.0683 -1.6598 9875TIP3 H286200 11.182 1.326 10.475 2.0124 -0.2313 -0.5125 9876TIP3 OH286201 0.724 1.153 12.111 0.2132 0.4068 0.1597 9876TIP3 H186202 0.710 1.212 12.037 1.5353 0.4454 -0.0721 9876TIP3 H286203 0.807 1.109 12.092 -0.8001 -1.6793 0.2259 9877TIP3 OH286204 0.376 0.446 0.990 -0.6941 0.2702 0.2101 9877TIP3 H186205 0.311 0.489 0.935 1.4931 -0.1497 -2.9384 9877TIP3 H286206 0.425 0.517 1.030 -0.4614 0.6768 -0.7643 9878TIP3 OH286207 10.464 5.652 1.395 0.3094 0.3908 -0.2272 9878TIP3 H186208 10.493 5.707 1.467 1.4275 1.2551 -1.2880 9878TIP3 H286209 10.499 5.566 1.415 1.7810 0.9266 -0.3801 9879TIP3 OH286210 5.679 2.752 3.223 0.6728 -0.9605 0.3767 9879TIP3 H186211 5.600 2.720 3.267 0.4522 -0.3426 0.4393 9879TIP3 H286212 5.697 2.688 3.155 -0.5309 -0.5162 -0.3739 9880TIP3 OH286213 8.962 10.887 4.018 -0.4882 -0.3035 0.2160 9880TIP3 H186214 8.959 10.919 4.108 0.0476 -0.1937 0.2023 9880TIP3 H286215 9.026 10.944 3.975 0.3837 -1.3025 0.1606 9881TIP3 OH286216 7.719 0.937 2.846 0.0960 -0.0245 0.1164 9881TIP3 H186217 7.648 0.922 2.909 -0.1955 -1.4523 -0.5176 9881TIP3 H286218 7.755 1.023 2.870 -1.2866 0.3406 0.9853 9882TIP3 OH286219 1.956 9.276 10.185 -0.1658 0.0481 -0.2454 9882TIP3 H186220 2.030 9.227 10.148 0.7355 0.6538 0.7188 9882TIP3 H286221 1.932 9.228 10.264 -0.4744 0.1390 -0.2825 9883TIP3 OH286222 0.527 9.724 8.701 0.1049 0.1401 0.3194 9883TIP3 H186223 0.518 9.655 8.636 0.0006 2.1444 -1.9482 9883TIP3 H286224 0.439 9.733 8.739 -0.4052 0.3903 -0.8828 9884TIP3 OH286225 0.907 9.263 9.941 -0.3151 0.2446 0.2879 9884TIP3 H186226 0.857 9.288 9.863 1.8086 -0.9342 -1.5793 9884TIP3 H286227 0.890 9.169 9.951 -0.2454 0.3037 1.0320 9885TIP3 OH286228 4.901 9.461 2.954 -0.0814 -0.0744 1.0202 9885TIP3 H186229 4.874 9.382 2.908 0.5899 0.0248 0.4396 9885TIP3 H286230 4.831 9.524 2.936 -0.5690 -0.4987 1.4024 9886TIP3 OH286231 4.967 11.057 9.603 -0.3553 0.4331 -0.0540 9886TIP3 H186232 4.942 11.043 9.512 -0.4838 0.7689 -0.0714 9886TIP3 H286233 5.058 11.027 9.608 0.7315 3.2096 -1.0293 9887TIP3 OH286234 6.623 6.870 1.650 0.1422 0.2259 0.4443 9887TIP3 H186235 6.672 6.895 1.572 -0.3196 0.6510 0.2834 9887TIP3 H286236 6.564 6.944 1.666 -0.9087 -0.5453 0.2411 9888TIP3 OH286237 5.663 7.073 1.061 0.6467 -0.1700 0.4260 9888TIP3 H186238 5.694 7.075 1.151 -0.3445 -1.2496 0.8131 9888TIP3 H286239 5.718 7.007 1.018 -0.9359 -1.9770 1.0750 9889TIP3 OH286240 6.654 7.272 12.487 -0.1646 -0.0161 0.8435 9889TIP3 H186241 6.741 7.276 12.528 -0.3382 -0.8805 1.3285 9889TIP3 H286242 6.593 7.286 12.560 -0.4795 -1.6515 0.9286 9890TIP3 OH286243 4.380 8.825 1.654 -0.0483 -0.0817 -0.5097 9890TIP3 H186244 4.338 8.861 1.576 -1.2565 -0.9657 -0.2881 9890TIP3 H286245 4.313 8.770 1.694 1.5579 -2.2165 -0.5922 9891TIP3 OH286246 8.957 3.216 3.690 -0.0655 0.4137 -0.3495 9891TIP3 H186247 8.925 3.237 3.602 -0.9609 -0.1335 -0.1591 9891TIP3 H286248 8.991 3.127 3.683 1.1877 0.8823 -0.4778 9892TIP3 OH286249 4.372 5.823 12.273 -0.1516 0.4660 -0.4539 9892TIP3 H186250 4.429 5.822 12.350 -1.3036 0.6233 0.4425 9892TIP3 H286251 4.310 5.894 12.291 -1.7420 -0.8453 -0.5219 9893TIP3 OH286252 10.343 2.624 4.612 -0.0306 -0.7848 0.4462 9893TIP3 H186253 10.318 2.701 4.561 -0.1354 -0.5799 0.8098 9893TIP3 H286254 10.331 2.551 4.551 2.8052 -0.2825 -0.9044 9894TIP3 OH286255 7.420 3.472 3.346 0.5805 -0.1603 -0.1631 9894TIP3 H186256 7.343 3.425 3.377 1.3465 -0.9644 0.5949 9894TIP3 H286257 7.484 3.404 3.327 1.7537 0.5311 1.0578 9895TIP3 OH286258 9.179 10.271 11.662 0.4679 0.2192 -0.0186 9895TIP3 H186259 9.190 10.279 11.757 -2.1471 -0.9918 0.4716 9895TIP3 H286260 9.252 10.215 11.635 1.8167 1.3612 1.0593 9896TIP3 OH286261 9.493 4.750 10.832 0.1723 0.3007 -0.3661 9896TIP3 H186262 9.512 4.830 10.881 0.6555 -1.0176 1.7181 9896TIP3 H286263 9.578 4.707 10.821 -0.3851 -1.3763 1.2772 9897TIP3 OH286264 4.400 8.293 1.817 0.1817 -0.0880 -0.0210 9897TIP3 H186265 4.362 8.305 1.904 0.7427 -0.8550 0.3424 9897TIP3 H286266 4.484 8.250 1.834 1.4477 1.9561 -0.7627 9898TIP3 OH286267 10.249 9.810 10.186 0.4530 -0.1530 0.6611 9898TIP3 H186268 10.309 9.825 10.113 0.5642 -1.0646 0.5525 9898TIP3 H286269 10.305 9.791 10.261 0.3157 -1.9884 0.3362 9899TIP3 OH286270 3.329 9.794 4.630 0.3797 -0.3031 0.1220 9899TIP3 H186271 3.361 9.730 4.693 0.0231 -1.1227 -0.5166 9899TIP3 H286272 3.267 9.746 4.576 2.0282 -0.1378 -2.0607 9900TIP3 OH286273 4.447 4.702 2.988 0.0713 0.1570 0.5012 9900TIP3 H186274 4.485 4.708 2.900 -0.4075 1.1491 0.3508 9900TIP3 H286275 4.513 4.656 3.040 0.7316 0.3441 -0.1608 9901TIP3 OH286276 5.241 9.220 2.863 0.3839 0.3834 -0.3148 9901TIP3 H186277 5.262 9.310 2.888 3.5268 -0.5544 0.9670 9901TIP3 H286278 5.303 9.200 2.792 1.2792 -1.3906 0.9069 9902TIP3 OH286279 3.529 10.332 11.329 0.2152 0.1505 0.6997 9902TIP3 H186280 3.454 10.377 11.290 0.9950 1.0571 0.2037 9902TIP3 H286281 3.492 10.253 11.367 -1.3790 1.6376 2.4438 9903TIP3 OH286282 7.213 6.823 10.332 -0.0779 -0.5365 0.4824 9903TIP3 H186283 7.177 6.871 10.257 -1.7635 -2.2668 0.1131 9903TIP3 H286284 7.153 6.749 10.344 -0.0377 -0.1668 3.7305 9904TIP3 OH286285 11.412 5.086 2.999 -0.3315 -0.0193 -0.8141 9904TIP3 H186286 11.441 5.177 3.005 -2.2125 0.5518 0.7547 9904TIP3 H286287 11.432 5.060 2.909 0.5486 1.8397 -1.1918 9905TIP3 OH286288 6.510 3.287 9.772 0.0920 0.1704 0.4839 9905TIP3 H186289 6.448 3.295 9.700 0.5769 0.2613 0.0685 9905TIP3 H286290 6.488 3.359 9.832 -1.2442 -0.7637 1.1604 9906TIP3 OH286291 4.910 8.037 10.590 0.0554 -0.1715 -0.8069 9906TIP3 H186292 4.923 7.945 10.569 -0.8824 -0.6500 0.6322 9906TIP3 H286293 4.816 8.052 10.577 -0.0434 0.2215 0.2998 9907TIP3 OH286294 0.026 9.804 0.578 -0.0182 -0.6682 0.1257 9907TIP3 H186295 0.050 9.791 0.670 -1.7272 -3.3729 0.2826 9907TIP3 H286296 0.107 9.786 0.530 1.0194 1.2156 1.0372 9908TIP3 OH286297 9.982 7.078 3.379 0.0246 -0.0457 -0.0789 9908TIP3 H186298 9.936 7.038 3.305 -4.4552 2.7301 0.8347 9908TIP3 H286299 9.939 7.042 3.457 2.5040 -0.5367 1.1824 9909TIP3 OH286300 1.776 6.238 11.934 -0.2382 -0.1090 -0.1205 9909TIP3 H186301 1.817 6.159 11.897 -0.3948 0.4660 -1.6155 9909TIP3 H286302 1.724 6.273 11.861 -0.8588 0.8994 0.7890 9910TIP3 OH286303 8.357 0.431 2.300 -0.2772 -0.2350 0.4046 9910TIP3 H186304 8.303 0.412 2.377 -0.8874 0.1098 0.0666 9910TIP3 H286305 8.300 0.484 2.243 0.8100 1.1974 0.5908 9911TIP3 OH286306 5.925 1.023 11.368 -0.5987 0.2465 0.0578 9911TIP3 H186307 5.905 1.011 11.275 -0.1234 -0.6997 0.0577 9911TIP3 H286308 5.914 0.935 11.406 -1.0475 0.6772 0.9474 9912TIP3 OH286309 6.141 7.853 12.503 -0.5327 -0.5704 0.1419 9912TIP3 H186310 6.092 7.908 12.441 0.6560 -0.3362 -0.6201 9912TIP3 H286311 6.152 7.770 12.457 -0.6696 -0.8046 0.5315 9913TIP3 OH286312 2.307 10.687 3.941 0.8296 0.7266 -0.4354 9913TIP3 H186313 2.253 10.732 3.876 -0.4224 0.2747 0.2399 9913TIP3 H286314 2.263 10.704 4.024 0.7517 -1.0660 -0.0680 9914TIP3 OH286315 10.034 3.125 11.973 -0.2321 0.2167 0.2081 9914TIP3 H186316 10.066 3.043 11.937 -0.8690 -1.8866 3.8995 9914TIP3 H286317 9.939 3.113 11.981 -0.7828 2.5041 -1.6974 9915TIP3 OH286318 9.163 11.259 11.212 -0.2810 0.3719 0.8388 9915TIP3 H186319 9.072 11.236 11.194 -0.4030 0.8881 0.7560 9915TIP3 H286320 9.209 11.176 11.219 -0.2585 0.0816 -1.7561 9916TIP3 OH286321 4.893 6.031 11.236 -0.1714 0.9035 -0.1197 9916TIP3 H186322 4.979 6.067 11.215 -0.1030 0.1427 -1.1974 9916TIP3 H286323 4.856 6.006 11.152 -0.4925 -0.9450 0.5284 9917TIP3 OH286324 1.556 11.556 12.736 -0.6624 -0.1973 -0.7221 9917TIP3 H186325 1.594 11.507 12.663 1.1549 1.9479 -1.3255 9917TIP3 H286326 1.526 11.638 12.697 -1.0699 0.3475 0.6851 9918TIP3 OH286327 3.208 3.668 9.353 -0.2064 0.0820 0.0449 9918TIP3 H186328 3.169 3.696 9.271 -0.3195 -0.6762 -0.1672 9918TIP3 H286329 3.245 3.748 9.391 0.8392 0.2515 -1.2712 9919TIP3 OH286330 5.673 4.645 2.253 -0.5179 0.3745 0.0041 9919TIP3 H186331 5.581 4.669 2.263 -0.7791 -0.8971 0.8820 9919TIP3 H286332 5.707 4.643 2.342 -0.0414 -0.6016 -0.1804 9920TIP3 OH286333 6.281 5.546 9.397 0.1520 -0.0519 0.1034 9920TIP3 H186334 6.363 5.574 9.357 1.1037 1.2130 2.7023 9920TIP3 H286335 6.225 5.623 9.393 -1.5899 -1.3205 -2.9781 9921TIP3 OH286336 5.904 1.196 2.322 0.3490 0.1273 -0.0882 9921TIP3 H186337 5.861 1.217 2.238 -0.0970 1.1297 0.3831 9921TIP3 H286338 5.833 1.201 2.386 0.7588 -0.3244 0.4037 9922TIP3 OH286339 0.193 7.589 9.853 0.1564 0.0834 0.0769 9922TIP3 H186340 0.156 7.586 9.765 -0.7472 1.2507 0.3851 9922TIP3 H286341 0.184 7.500 9.886 -2.1905 0.2467 0.0324 9923TIP3 OH286342 10.256 9.843 1.777 -0.3343 -0.1812 0.1036 9923TIP3 H186343 10.261 9.925 1.827 0.5858 -0.8382 1.1157 9923TIP3 H286344 10.330 9.849 1.716 -1.0673 0.3246 -0.7616 9924TIP3 OH286345 2.182 7.439 7.878 -0.1557 0.2678 -0.2022 9924TIP3 H186346 2.094 7.457 7.846 -0.5222 -1.3009 -0.1113 9924TIP3 H286347 2.218 7.374 7.818 0.3984 -0.1837 0.5912 9925TIP3 OH286348 5.247 1.087 8.963 -0.8136 0.1110 0.8717 9925TIP3 H186349 5.202 1.171 8.974 2.4844 2.2429 -0.4759 9925TIP3 H286350 5.276 1.063 9.051 -1.3536 0.5957 1.1931 9926TIP3 OH286351 11.138 8.456 0.972 0.8081 -0.1505 -0.7648 9926TIP3 H186352 11.054 8.415 0.987 -0.6984 2.0002 -2.7038 9926TIP3 H286353 11.158 8.441 0.880 1.1005 1.7502 -1.0646 9927TIP3 OH286354 11.171 10.344 12.010 0.1769 -0.4783 0.1564 9927TIP3 H186355 11.216 10.369 12.090 -1.4022 2.3891 0.2860 9927TIP3 H286356 11.092 10.298 12.039 0.2061 -0.4964 0.2066 9928TIP3 OH286357 11.571 5.404 1.992 -0.1616 0.1670 -0.0705 9928TIP3 H186358 11.623 5.325 2.008 2.1120 1.0726 -2.2701 9928TIP3 H286359 11.566 5.447 2.077 -2.0516 -2.5939 1.3367 9929TIP3 OH286360 6.593 3.964 8.843 0.1580 -0.3700 -0.2351 9929TIP3 H186361 6.626 3.913 8.769 -0.7534 -1.3455 0.0032 9929TIP3 H286362 6.499 3.969 8.829 -0.0294 -0.5864 0.8590 9930TIP3 OH286363 10.991 5.866 2.938 0.2906 -0.7018 0.0100 9930TIP3 H186364 10.959 5.883 3.027 -1.2951 -0.6429 -0.5421 9930TIP3 H286365 11.014 5.952 2.903 -0.3380 -0.5736 -0.0913 9931TIP3 OH286366 7.931 9.291 1.543 -0.2228 0.3983 0.4084 9931TIP3 H186367 7.897 9.278 1.632 1.9232 0.4928 1.3282 9931TIP3 H286368 7.944 9.386 1.536 0.8056 0.2805 0.5142 9932TIP3 OH286369 7.034 8.729 5.564 0.1177 -0.7466 -0.2027 9932TIP3 H186370 6.940 8.725 5.549 0.3873 -0.7768 -2.2558 9932TIP3 H286371 7.045 8.788 5.638 -1.4640 0.3362 -0.7867 9933TIP3 OH286372 10.223 9.069 1.320 -0.1203 -0.1564 -0.0430 9933TIP3 H186373 10.261 8.982 1.305 0.3027 -0.1173 0.7678 9933TIP3 H286374 10.291 9.130 1.292 -0.3424 -0.0817 -0.4264 9934TIP3 OH286375 5.720 9.788 5.051 -0.3260 -0.2796 0.0554 9934TIP3 H186376 5.787 9.829 5.106 -0.5389 1.2660 -0.7678 9934TIP3 H286377 5.641 9.788 5.106 -0.7308 1.9291 -0.3965 9935TIP3 OH286378 9.268 0.492 0.451 -0.1325 0.0686 0.6138 9935TIP3 H186379 9.318 0.411 0.449 -0.7995 -0.3513 -0.4805 9935TIP3 H286380 9.212 0.487 0.373 0.0684 1.7411 0.3225 9936TIP3 OH286381 10.360 4.899 10.524 -0.1944 -0.4195 -0.4499 9936TIP3 H186382 10.291 4.938 10.469 0.2349 -2.8484 -2.8885 9936TIP3 H286383 10.441 4.937 10.491 0.0215 -1.4291 -1.0955 9937TIP3 OH286384 10.828 5.793 1.179 0.1524 0.3063 0.0874 9937TIP3 H186385 10.907 5.847 1.183 0.2066 0.3118 -0.9267 9937TIP3 H286386 10.852 5.713 1.226 0.3636 0.7806 0.8140 9938TIP3 OH286387 10.685 3.155 0.011 0.1397 0.8934 0.1146 9938TIP3 H186388 10.694 3.115 0.098 1.4251 -1.2663 -0.9140 9938TIP3 H286389 10.610 3.214 0.020 -1.2816 -1.0111 2.0901 9939TIP3 OH286390 8.162 1.350 11.592 0.3762 -0.2224 0.7056 9939TIP3 H186391 8.217 1.272 11.579 -0.8528 -1.5210 2.6842 9939TIP3 H286392 8.117 1.334 11.675 -2.0836 1.3314 -0.2099 9940TIP3 OH286393 4.309 6.637 10.984 -0.2750 -0.2895 -0.1930 9940TIP3 H186394 4.342 6.622 11.073 -0.4574 2.5878 0.4789 9940TIP3 H286395 4.214 6.634 10.993 -0.2819 -0.6838 -0.4235 9941TIP3 OH286396 0.512 4.313 2.306 -0.6260 0.1862 -0.5158 9941TIP3 H186397 0.529 4.251 2.377 -1.4687 -1.2239 -1.5017 9941TIP3 H286398 0.436 4.363 2.336 -0.9137 -0.3272 -0.3779 9942TIP3 OH286399 10.338 5.370 9.297 -0.3253 -0.0931 0.0884 9942TIP3 H186400 10.373 5.431 9.233 -1.8383 0.3776 -0.3409 9942TIP3 H286401 10.415 5.329 9.336 0.6536 -0.1496 -1.7848 9943TIP3 OH286402 4.406 4.717 3.332 -0.3295 -0.0372 -0.2064 9943TIP3 H186403 4.432 4.771 3.406 -0.3969 -1.0870 0.6065 9943TIP3 H286404 4.358 4.777 3.274 -1.4354 0.5173 1.2267 9944TIP3 OH286405 3.176 1.571 13.043 0.1047 -0.2033 0.4920 9944TIP3 H186406 3.270 1.584 13.056 -0.0083 -0.0358 1.2021 9944TIP3 H286407 3.167 1.478 13.025 0.3987 -0.2431 0.5445 9945TIP3 OH286408 1.768 9.035 1.422 0.1485 -0.6113 -0.4227 9945TIP3 H186409 1.786 8.993 1.506 -0.1756 1.7673 0.9253 9945TIP3 H286410 1.848 9.021 1.370 0.4063 -2.0068 0.3240 9946TIP3 OH286411 6.483 0.461 12.318 -0.6575 -0.1914 -0.4017 9946TIP3 H186412 6.461 0.550 12.292 -1.3624 -0.7621 -1.8327 9946TIP3 H286413 6.487 0.465 12.414 1.7824 1.9074 -0.4872 9947TIP3 OH286414 0.885 9.015 8.860 -0.2935 0.1032 -0.2499 9947TIP3 H186415 0.855 8.924 8.866 -0.7937 0.2852 0.0709 9947TIP3 H286416 0.903 9.028 8.767 -0.4846 -0.2396 -0.3382 9948TIP3 OH286417 1.752 5.998 0.134 -0.1417 0.1029 0.3660 9948TIP3 H186418 1.806 6.066 0.174 0.3860 -0.2124 0.1916 9948TIP3 H286419 1.812 5.948 0.078 -0.4672 -0.6722 0.6925 9949TIP3 OH286420 4.130 7.053 1.306 0.6730 0.1927 -0.0381 9949TIP3 H186421 4.193 6.987 1.279 -0.1448 -0.0984 -1.2836 9949TIP3 H286422 4.053 7.003 1.336 1.0099 0.5400 1.5309 9950TIP3 OH286423 8.067 5.474 0.968 -0.3153 -0.3954 0.0278 9950TIP3 H186424 8.087 5.490 1.060 -0.3176 0.4521 -0.1073 9950TIP3 H286425 8.028 5.387 0.966 0.5576 -0.8105 0.6963 9951TIP3 OH286426 10.552 10.232 11.930 0.3269 -0.3067 -0.5006 9951TIP3 H186427 10.618 10.253 11.865 0.9320 -1.8143 -0.4149 9951TIP3 H286428 10.495 10.168 11.887 -0.4530 0.1703 -0.2090 9952TIP3 OH286429 3.919 5.380 2.146 0.2686 0.4394 -0.3438 9952TIP3 H186430 3.866 5.303 2.167 -0.2916 0.7038 -0.7635 9952TIP3 H286431 3.917 5.384 2.050 1.1447 0.3911 -0.3704 9953TIP3 OH286432 11.012 2.846 8.628 -0.7563 -0.3755 -0.6435 9953TIP3 H186433 10.929 2.882 8.596 -1.3185 -1.5461 -0.5731 9953TIP3 H286434 10.995 2.823 8.719 -0.1689 -0.0914 -0.4572 9954TIP3 OH286435 10.214 4.436 1.854 -0.2566 -0.4506 -0.3865 9954TIP3 H186436 10.152 4.493 1.808 -1.8215 -2.3469 -0.7985 9954TIP3 H286437 10.258 4.493 1.917 -0.8460 1.4199 -1.5958 9955TIP3 OH286438 0.911 5.933 0.716 -0.3271 -0.4563 0.5531 9955TIP3 H186439 1.003 5.918 0.695 -0.3757 -0.0898 0.0603 9955TIP3 H286440 0.864 5.903 0.638 -0.5792 0.0026 0.5256 9956TIP3 OH286441 0.298 3.676 1.675 -0.3930 0.5272 0.0873 9956TIP3 H186442 0.269 3.646 1.761 -3.7139 2.1908 -0.2902 9956TIP3 H286443 0.261 3.612 1.614 0.3815 0.3702 -0.2276 9957TIP3 OH286444 2.940 8.684 12.654 -0.7062 -0.0151 0.2908 9957TIP3 H186445 2.933 8.609 12.594 -1.5421 -0.7355 1.2516 9957TIP3 H286446 2.859 8.680 12.706 0.2348 0.2552 1.8344 9958TIP3 OH286447 5.177 7.609 2.994 -0.4337 -0.5967 0.3807 9958TIP3 H186448 5.179 7.573 3.082 0.0560 0.4649 0.8143 9958TIP3 H286449 5.126 7.689 3.001 -0.4140 -0.5140 -0.3118 9959TIP3 OH286450 7.916 0.864 12.205 0.1832 -0.3169 -0.1493 9959TIP3 H186451 7.923 0.959 12.214 2.3453 -0.5821 2.4984 9959TIP3 H286452 7.974 0.843 12.131 -1.3175 0.4475 -1.6059 9960TIP3 OH286453 6.662 1.812 12.643 0.7297 -0.2672 0.3456 9960TIP3 H186454 6.617 1.728 12.633 -1.3737 0.6288 1.5861 9960TIP3 H286455 6.664 1.848 12.554 -2.1954 0.1616 0.3586 9961TIP3 OH286456 5.176 0.686 4.034 0.0947 0.0766 0.1048 9961TIP3 H186457 5.268 0.658 4.040 -0.1319 -0.5281 0.8595 9961TIP3 H286458 5.137 0.624 3.972 0.3735 0.8689 -0.9119 9962TIP3 OH286459 4.663 8.249 1.858 -0.0889 -0.2885 0.1463 9962TIP3 H186460 4.715 8.328 1.869 1.4880 -1.4615 1.8172 9962TIP3 H286461 4.723 8.185 1.819 -1.1656 -0.8614 -0.6581 9963TIP3 OH286462 6.472 9.428 12.353 0.6922 0.1707 0.2021 9963TIP3 H186463 6.453 9.455 12.443 1.9147 0.3552 0.4291 9963TIP3 H286464 6.430 9.495 12.299 -1.5897 -0.9044 0.5318 9964TIP3 OH286465 5.003 3.474 12.446 0.2635 0.4393 0.0600 9964TIP3 H186466 4.912 3.445 12.449 0.6426 -1.2860 -2.1295 9964TIP3 H286467 5.003 3.558 12.492 -1.8979 -0.6792 2.3411 9965TIP3 OH286468 10.141 2.719 12.210 -0.3744 0.1598 -0.0855 9965TIP3 H186469 10.051 2.749 12.204 -0.6197 -0.3751 0.7979 9965TIP3 H286470 10.188 2.793 12.248 -0.6345 0.0836 0.3906 9966TIP3 OH286471 5.229 7.153 10.929 -0.8646 0.1186 -0.5984 9966TIP3 H186472 5.207 7.246 10.931 -0.2415 0.2951 -1.3069 9966TIP3 H286473 5.301 7.147 10.867 -0.4371 -0.7455 -0.0458 9967TIP3 OH286474 11.553 0.203 0.128 0.0870 0.4425 -0.4335 9967TIP3 H186475 11.543 0.149 0.207 0.3866 0.4842 -0.3686 9967TIP3 H286476 11.463 0.213 0.096 0.1117 -0.9552 -1.0154 9968TIP3 OH286477 8.498 8.912 12.430 0.4989 0.2272 0.2686 9968TIP3 H186478 8.441 8.846 12.471 1.3128 -0.6502 0.0334 9968TIP3 H286479 8.572 8.861 12.396 0.3624 1.0620 -1.3473 9969TIP3 OH286480 2.004 7.673 1.901 0.3730 -0.0755 -0.3641 9969TIP3 H186481 2.074 7.615 1.931 0.4232 0.0832 -0.1720 9969TIP3 H286482 1.970 7.713 1.981 -1.8301 -2.2409 -0.1214 9970TIP3 OH286483 8.804 7.488 11.120 -0.2240 -0.3896 0.5937 9970TIP3 H186484 8.898 7.501 11.106 -0.4009 -0.6379 -0.9974 9970TIP3 H286485 8.799 7.421 11.188 0.8399 -2.8124 -1.5397 9971TIP3 OH286486 8.161 0.547 9.324 0.6101 -0.2527 0.3951 9971TIP3 H186487 8.075 0.556 9.364 0.0851 -0.6626 -0.6269 9971TIP3 H286488 8.175 0.630 9.279 0.5567 -0.3587 0.1840 9972TIP3 OH286489 3.755 0.070 9.467 0.0460 -0.0266 0.3378 9972TIP3 H186490 3.845 0.098 9.489 -0.2830 1.7350 -0.3649 9972TIP3 H286491 3.699 0.138 9.506 -1.0295 -1.2781 1.0475 9973TIP3 OH286492 0.214 9.598 3.531 -0.6904 -0.2707 0.5767 9973TIP3 H186493 0.243 9.687 3.514 -3.0443 0.5172 0.3091 9973TIP3 H286494 0.252 9.575 3.615 -0.1359 1.0330 0.7006 9974TIP3 OH286495 5.179 9.658 4.171 -0.2041 0.1196 0.2003 9974TIP3 H186496 5.236 9.581 4.170 -1.5284 -0.9178 -1.6499 9974TIP3 H286497 5.182 9.692 4.082 -0.5359 1.5582 0.7007 9975TIP3 OH286498 1.214 4.208 9.116 -0.5307 -0.4520 -0.0683 9975TIP3 H186499 1.162 4.142 9.071 1.0623 -0.8018 -1.4929 9975TIP3 H286500 1.184 4.292 9.080 0.7460 -0.7261 -1.9155 9976TIP3 OH286501 1.021 1.803 9.566 -0.1644 -0.0081 0.2978 9976TIP3 H186502 1.032 1.802 9.661 -0.4372 0.5515 0.3434 9976TIP3 H286503 1.006 1.895 9.545 1.2391 0.0579 -0.4597 9977TIP3 OH286504 8.914 2.468 3.901 -0.5785 -0.0668 0.1464 9977TIP3 H186505 8.934 2.554 3.938 -0.4363 -0.8130 1.9451 9977TIP3 H286506 8.875 2.486 3.816 0.9431 1.7024 -0.2320 9978TIP3 OH286507 10.545 8.265 2.941 -0.4462 -0.4249 0.0510 9978TIP3 H186508 10.475 8.245 3.004 0.3584 1.0106 1.4865 9978TIP3 H286509 10.625 8.232 2.982 0.0587 0.2942 -0.3366 9979TIP3 OH286510 9.106 4.310 13.149 -0.3410 0.0318 0.0160 9979TIP3 H186511 9.098 4.224 13.108 -2.1255 0.0616 0.2453 9979TIP3 H286512 9.159 4.295 13.227 0.8428 -0.5134 -0.8588 9980TIP3 OH286513 4.470 4.678 9.688 0.2468 1.2221 0.0072 9980TIP3 H186514 4.390 4.655 9.734 -0.6743 1.9917 -1.1308 9980TIP3 H286515 4.531 4.705 9.757 0.3557 -1.5096 1.1016 9981TIP3 OH286516 5.634 4.775 11.803 -1.0539 0.2621 -0.0669 9981TIP3 H186517 5.640 4.762 11.709 -0.0566 -0.6151 0.1029 9981TIP3 H286518 5.557 4.831 11.815 -2.3581 -1.2130 -1.2433 9982TIP3 OH286519 5.682 4.677 3.359 -0.6551 0.1120 -0.0201 9982TIP3 H186520 5.590 4.650 3.353 -0.0622 -1.6945 -2.7732 9982TIP3 H286521 5.725 4.604 3.403 -0.0794 -0.5614 -1.6346 9983TIP3 OH286522 4.925 3.062 0.773 0.2873 0.7751 0.0328 9983TIP3 H186523 4.956 3.045 0.684 2.1580 2.1510 0.3576 9983TIP3 H286524 4.979 3.005 0.828 -0.8327 -0.0401 0.3152 9984TIP3 OH286525 5.732 10.940 3.067 -0.4211 0.0835 -0.6452 9984TIP3 H186526 5.736 11.035 3.056 -0.5246 0.0616 -0.8839 9984TIP3 H286527 5.710 10.906 2.980 0.9407 -0.2633 -0.8773 9985TIP3 OH286528 7.693 7.101 11.867 -0.4818 0.2247 0.2821 9985TIP3 H186529 7.650 7.154 11.799 0.4336 -0.4659 -0.8688 9985TIP3 H286530 7.786 7.119 11.855 -0.1735 -1.3855 0.0630 9986TIP3 OH286531 3.479 0.995 3.289 0.3272 0.1427 0.9489 9986TIP3 H186532 3.563 0.951 3.279 0.5976 0.3937 1.9267 9986TIP3 H286533 3.475 1.016 3.383 -0.6803 0.4191 0.8524 9987TIP3 OH286534 10.169 1.862 1.551 0.1631 -0.2131 -0.3156 9987TIP3 H186535 10.258 1.827 1.540 -0.1435 -1.1898 0.1471 9987TIP3 H286536 10.180 1.938 1.608 0.6122 -0.8989 0.5432 9988TIP3 OH286537 4.513 7.222 3.850 -0.0391 -0.2046 -0.5075 9988TIP3 H186538 4.559 7.181 3.777 -0.9828 -1.3389 -0.4991 9988TIP3 H286539 4.451 7.282 3.808 1.1564 1.0641 -0.5278 9989TIP3 OH286540 9.731 11.623 11.391 0.6830 0.5278 0.0290 9989TIP3 H186541 9.728 11.583 11.305 -1.2370 0.5217 0.0615 9989TIP3 H286542 9.755 11.715 11.375 0.5394 0.4745 -0.4827 9990TIP3 OH286543 1.792 1.581 10.520 0.0594 -0.6147 0.3036 9990TIP3 H186544 1.883 1.607 10.537 -0.4389 -0.3305 3.2071 9990TIP3 H286545 1.791 1.487 10.536 0.1030 -0.8700 -1.1537 9991TIP3 OH286546 1.267 0.031 10.013 -0.0471 0.0478 0.3867 9991TIP3 H186547 1.311 0.097 9.960 -1.5470 0.7865 0.0068 9991TIP3 H286548 1.217 0.081 10.077 -2.1604 -0.6220 -0.6583 9992TIP3 OH286549 8.685 1.356 3.256 0.0688 -0.0517 -0.0747 9992TIP3 H186550 8.656 1.341 3.346 -0.4598 0.2429 -0.1962 9992TIP3 H286551 8.751 1.425 3.263 0.8922 -0.8388 0.2193 9993TIP3 OH286552 4.148 9.343 0.729 -0.1754 -0.0309 0.2105 9993TIP3 H186553 4.121 9.412 0.790 -2.1631 -0.3970 -0.1875 9993TIP3 H286554 4.161 9.389 0.646 -0.6538 0.0056 0.1520 9994TIP3 OH286555 0.716 6.893 9.617 -0.3876 0.2593 0.4269 9994TIP3 H186556 0.633 6.881 9.663 -0.5515 0.0929 0.0971 9994TIP3 H286557 0.692 6.940 9.537 -0.2869 -0.5015 -0.0594 9995TIP3 OH286558 6.353 11.197 8.439 0.5436 -0.3089 0.0249 9995TIP3 H186559 6.429 11.255 8.448 1.2807 -1.3265 0.6730 9995TIP3 H286560 6.391 11.109 8.432 -0.4712 -0.6020 -2.7368 9996TIP3 OH286561 10.671 0.799 1.350 -0.0529 -0.3951 0.0311 9996TIP3 H186562 10.688 0.711 1.318 0.3831 -0.6275 0.8764 9996TIP3 H286563 10.588 0.824 1.310 0.4121 -0.7155 -1.1778 9997TIP3 OH286564 0.022 3.924 11.227 -0.0086 -0.3147 0.1575 9997TIP3 H186565 0.096 3.983 11.236 0.3823 -0.8199 0.3156 9997TIP3 H286566 -0.003 3.930 11.135 0.0290 0.0956 0.1743 9998TIP3 OH286567 11.079 11.519 2.937 0.3897 -0.1764 -0.2895 9998TIP3 H186568 11.104 11.531 2.845 2.6332 2.0394 0.4910 9998TIP3 H286569 11.156 11.479 2.977 -1.0525 -2.3731 0.4407 9999TIP3 OH286570 5.037 11.743 1.284 0.6121 -0.1009 0.0643 9999TIP3 H186571 5.064 11.804 1.215 0.8866 -1.2581 -0.8820 9999TIP3 H286572 4.963 11.787 1.327 0.9911 1.0207 -0.3877 10000TIP3 OH286573 2.452 6.204 1.127 -0.9667 -0.3005 -0.4410 10000TIP3 H186574 2.513 6.180 1.197 0.4734 -0.7437 -1.8203 10000TIP3 H286575 2.373 6.153 1.147 -0.8964 0.2191 1.3178 10001TIP3 OH286576 8.406 10.779 9.857 -0.3611 -0.1733 1.0749 10001TIP3 H186577 8.384 10.862 9.899 -1.4431 -1.0281 2.2436 10001TIP3 H286578 8.461 10.733 9.921 -1.3333 -1.1408 1.2391 10002TIP3 OH286579 4.401 9.160 3.156 -0.8843 0.7001 -0.0865 10002TIP3 H186580 4.476 9.150 3.214 -0.4190 -1.5230 -0.9614 10002TIP3 H286581 4.408 9.250 3.123 0.3514 1.1187 1.2057 10003TIP3 OH286582 8.659 1.205 2.224 -0.3307 -0.3525 -0.1698 10003TIP3 H186583 8.574 1.162 2.216 -1.6010 1.5914 1.8338 10003TIP3 H286584 8.668 1.223 2.317 1.5166 1.0047 -0.5662 10004TIP3 OH286585 11.623 10.562 3.836 -0.6501 0.0020 -0.3479 10004TIP3 H186586 11.648 10.655 3.840 -2.1694 0.4226 -0.2100 10004TIP3 H286587 11.598 10.547 3.745 -1.3002 -0.0207 -0.1700 10005TIP3 OH286588 6.367 1.176 3.314 -0.3663 -0.6311 -0.4216 10005TIP3 H186589 6.283 1.169 3.359 -1.2628 0.1566 -1.8960 10005TIP3 H286590 6.427 1.210 3.381 -1.1542 -1.3576 0.6976 10006TIP3 OH286591 4.011 7.451 12.291 0.3835 -0.0168 -0.2880 10006TIP3 H186592 3.956 7.433 12.367 -0.8710 -1.9031 -1.5732 10006TIP3 H286593 4.075 7.515 12.323 -0.4217 -0.3414 2.1889 10007TIP3 OH286594 6.982 4.174 3.144 0.3499 -0.1724 0.4209 10007TIP3 H186595 6.987 4.083 3.115 -0.1279 0.1421 -0.7040 10007TIP3 H286596 6.903 4.209 3.102 0.6648 0.8366 0.6291 10008TIP3 OH286597 10.033 9.677 9.684 -0.2828 0.0643 0.0524 10008TIP3 H186598 9.968 9.719 9.628 0.6439 -1.2566 -2.1372 10008TIP3 H286599 9.985 9.608 9.729 -0.8532 0.5602 0.2131 10009TIP3 OH286600 1.107 7.245 3.814 0.2026 -0.2342 0.6532 10009TIP3 H186601 1.067 7.241 3.901 0.3682 0.2751 0.7601 10009TIP3 H286602 1.069 7.324 3.774 -1.8268 -1.8038 -0.7363 10010TIP3 OH286603 1.424 5.968 8.437 0.0529 -0.1847 0.0209 10010TIP3 H186604 1.335 6.003 8.433 0.4839 0.8758 -0.9813 10010TIP3 H286605 1.430 5.911 8.360 0.2807 -0.1293 -0.0025 10011TIP3 OH286606 5.158 5.517 4.570 0.0124 -0.3894 0.3275 10011TIP3 H186607 5.074 5.558 4.550 0.5187 0.2368 -0.6126 10011TIP3 H286608 5.140 5.459 4.644 -0.4251 2.8288 2.9882 10012TIP3 OH286609 7.802 5.473 10.997 -0.3503 0.1403 0.0274 10012TIP3 H186610 7.726 5.488 11.054 -0.7275 -1.6582 0.0548 10012TIP3 H286611 7.877 5.501 11.049 -1.0321 6.0029 -1.4065 10013TIP3 OH286612 4.430 7.022 2.775 -0.2602 -0.0823 0.4171 10013TIP3 H186613 4.338 7.017 2.799 -0.6051 0.1742 -0.7902 10013TIP3 H286614 4.462 7.103 2.816 -0.4796 -0.3219 1.0785 10014TIP3 OH286615 -0.002 4.571 9.764 0.2602 0.6417 -0.0113 10014TIP3 H186616 0.002 4.599 9.856 -1.3670 -1.1647 0.7050 10014TIP3 H286617 0.087 4.545 9.743 0.5970 0.7347 1.2170 10015TIP3 OH286618 1.030 8.058 2.392 -0.3607 0.0424 -0.3271 10015TIP3 H186619 0.978 7.978 2.398 2.2129 -1.7637 -0.2140 10015TIP3 H286620 1.083 8.058 2.471 0.6597 1.1252 -0.9727 10016TIP3 OH286621 9.519 1.005 0.259 -0.5182 -1.0006 -0.3029 10016TIP3 H186622 9.516 1.046 0.345 0.4603 1.1984 -1.2308 10016TIP3 H286623 9.591 0.943 0.264 -0.2847 -0.6757 0.3869 10017TIP3 OH286624 1.454 1.721 1.449 -0.1117 0.3544 -0.7169 10017TIP3 H186625 1.513 1.789 1.416 -0.2111 0.6958 -0.2015 10017TIP3 H286626 1.381 1.720 1.387 -0.6195 1.4526 -0.1807 10018TIP3 OH286627 4.843 3.465 11.165 0.4834 0.2181 0.2975 10018TIP3 H186628 4.920 3.442 11.114 0.8021 2.9567 -0.6289 10018TIP3 H286629 4.770 3.462 11.103 0.4814 1.2169 0.2324 10019TIP3 OH286630 4.763 5.402 3.489 -0.6867 0.1377 0.2176 10019TIP3 H186631 4.856 5.386 3.504 -0.6584 0.6694 0.6103 10019TIP3 H286632 4.718 5.339 3.545 -0.5947 -1.8355 -1.7532 10020TIP3 OH286633 8.848 7.010 2.207 0.1950 -0.2778 -0.4302 10020TIP3 H186634 8.922 7.065 2.182 0.7553 -0.4906 0.7045 10020TIP3 H286635 8.799 7.062 2.270 -2.5539 1.2369 -3.5241 10021TIP3 OH286636 7.230 4.957 3.879 -0.6631 0.0527 0.0727 10021TIP3 H186637 7.195 5.032 3.928 2.0316 -0.1136 2.4489 10021TIP3 H286638 7.231 4.987 3.788 -0.6833 2.5099 0.8098 10022TIP3 OH286639 0.973 10.906 4.250 0.3273 0.0161 -0.8684 10022TIP3 H186640 0.989 10.899 4.344 1.6117 -0.0063 -1.0639 10022TIP3 H286641 0.975 10.816 4.218 -1.7854 -0.1367 -0.7035 10023TIP3 OH286642 5.496 10.392 3.369 -0.2994 0.0013 0.0295 10023TIP3 H186643 5.426 10.429 3.424 -0.6391 0.6883 -0.8419 10023TIP3 H286644 5.464 10.404 3.279 1.1833 0.8513 -0.4134 10024TIP3 OH286645 6.127 1.962 10.501 0.5609 -0.1249 -0.1055 10024TIP3 H186646 6.134 1.906 10.579 -1.2983 3.2156 2.7346 10024TIP3 H286647 6.040 1.941 10.465 0.4752 -0.0885 0.0770 10025TIP3 OH286648 0.395 6.858 4.427 0.0625 -0.0815 0.2663 10025TIP3 H186649 0.482 6.828 4.402 0.9975 1.1484 1.8678 10025TIP3 H286650 0.342 6.843 4.349 1.4218 -1.8766 -0.3876 10026TIP3 OH286651 10.340 5.255 12.284 -0.3129 0.0955 -0.6755 10026TIP3 H186652 10.264 5.222 12.236 -0.4148 -0.6129 -0.0461 10026TIP3 H286653 10.335 5.211 12.369 0.3295 0.6949 -0.3224 10027TIP3 OH286654 10.565 6.968 9.920 -0.0351 0.1095 0.3306 10027TIP3 H186655 10.582 6.883 9.881 3.0423 0.5608 0.4180 10027TIP3 H286656 10.590 6.957 10.012 -0.7276 0.7930 0.6029 10028TIP3 OH286657 0.592 5.140 11.809 0.3267 0.2065 -0.1641 10028TIP3 H186658 0.622 5.230 11.797 -1.0225 0.5642 -1.1490 10028TIP3 H286659 0.670 5.086 11.794 1.6317 1.2395 2.4071 10029TIP3 OH286660 11.081 2.370 3.689 0.0328 0.0040 -0.1845 10029TIP3 H186661 11.154 2.385 3.629 -0.6686 -1.0523 -1.3390 10029TIP3 H286662 11.071 2.454 3.736 0.7291 0.7866 -1.3872 10030TIP3 OH286663 4.812 8.929 11.196 0.3624 -0.1628 0.0046 10030TIP3 H186664 4.812 8.881 11.114 0.4918 3.0814 -2.0909 10030TIP3 H286665 4.872 9.002 11.181 -0.8319 1.4544 2.4024 10031TIP3 OH286666 1.415 6.281 10.990 -0.0060 0.8494 -0.8493 10031TIP3 H186667 1.484 6.323 10.938 0.9392 1.0056 0.4508 10031TIP3 H286668 1.444 6.191 11.000 0.2210 1.0113 0.0233 10032TIP3 OH286669 8.399 8.595 1.032 0.1192 -0.2920 -0.0140 10032TIP3 H186670 8.335 8.570 1.098 -0.6057 -0.8819 -0.9201 10032TIP3 H286671 8.348 8.604 0.951 1.0753 -0.1198 -0.6144 10033TIP3 OH286672 3.258 7.121 12.928 0.2473 -0.4546 0.4144 10033TIP3 H186673 3.291 7.044 12.975 1.8702 0.0427 0.1380 10033TIP3 H286674 3.236 7.183 12.997 -0.7877 -1.0311 0.6279 10034TIP3 OH286675 4.908 3.796 11.965 0.3760 0.3048 -0.9069 10034TIP3 H186676 4.961 3.716 11.964 -0.6191 -0.3731 -1.1438 10034TIP3 H286677 4.891 3.815 11.873 -0.0811 0.3127 -0.8248 10035TIP3 OH286678 10.911 1.223 9.730 0.1332 -0.2221 0.6177 10035TIP3 H186679 10.850 1.192 9.663 0.0092 -0.8987 1.0261 10035TIP3 H286680 10.860 1.219 9.811 0.5274 -0.1814 0.8685 10036TIP3 OH286681 4.875 4.761 10.371 -1.1611 0.1793 0.2320 10036TIP3 H186682 4.825 4.699 10.319 -0.9256 -1.7021 2.1078 10036TIP3 H286683 4.815 4.786 10.442 -0.8768 1.2791 0.1029 10037TIP3 OH286684 9.054 0.894 11.004 -0.2169 0.0129 0.2552 10037TIP3 H186685 9.066 0.846 10.923 -1.1082 -0.1885 0.2303 10037TIP3 H286686 9.042 0.827 11.071 -0.3115 0.1908 0.4187 10038TIP3 OH286687 3.369 4.305 4.651 0.4422 0.1304 -0.0299 10038TIP3 H186688 3.318 4.319 4.731 -1.2110 -1.6634 -0.6770 10038TIP3 H286689 3.459 4.294 4.681 -0.2557 -1.3327 1.7295 10039TIP3 OH286690 0.139 8.551 10.595 0.3640 0.2723 0.5109 10039TIP3 H186691 0.105 8.473 10.638 2.1567 -0.6108 0.4114 10039TIP3 H286692 0.087 8.623 10.631 0.2897 -0.6972 2.4275 10040TIP3 OH286693 8.140 11.652 9.966 0.2849 0.3120 -0.1363 10040TIP3 H186694 8.056 11.630 9.926 -1.0041 1.0888 1.9299 10040TIP3 H286695 8.173 11.726 9.916 0.4992 -0.9201 -1.8809 10041TIP3 OH286696 4.605 7.542 3.766 0.6571 0.2726 -0.1905 10041TIP3 H186697 4.693 7.514 3.792 1.2535 1.7208 -0.5581 10041TIP3 H286698 4.600 7.523 3.672 -0.3550 -2.0530 0.2589 10042TIP3 OH286699 2.011 4.138 0.171 0.1109 -0.2626 0.2218 10042TIP3 H186700 2.032 4.046 0.156 2.2278 -0.3351 2.8374 10042TIP3 H286701 2.022 4.180 0.086 1.8368 -1.9786 -0.4556 10043TIP3 OH286702 6.675 3.181 3.770 0.3761 -0.6078 -0.2031 10043TIP3 H186703 6.585 3.190 3.800 0.0453 -2.2963 -0.5949 10043TIP3 H286704 6.674 3.212 3.680 -0.1861 -2.0169 -0.7171 10044TIP3 OH286705 6.300 11.205 8.150 -0.1757 -0.3750 0.1726 10044TIP3 H186706 6.337 11.166 8.229 1.0405 -0.9997 -0.6783 10044TIP3 H286707 6.228 11.260 8.182 -0.6443 -1.7456 1.5693 10045TIP3 OH286708 11.548 2.903 3.477 -0.5563 -0.0162 -0.0914 10045TIP3 H186709 11.562 2.956 3.556 -0.6479 0.5160 -0.4253 10045TIP3 H286710 11.461 2.866 3.488 -1.3900 1.6098 -0.8015 10046TIP3 OH286711 10.980 2.857 3.515 -0.3969 0.1077 -0.3757 10046TIP3 H186712 10.978 2.767 3.546 1.8674 -0.2864 -1.2014 10046TIP3 H286713 11.000 2.909 3.593 -2.2242 0.0055 0.2074 10047TIP3 OH286714 5.894 11.448 3.226 -0.4971 -0.3000 0.3947 10047TIP3 H186715 5.812 11.444 3.177 -0.2649 -0.7260 0.0312 10047TIP3 H286716 5.888 11.376 3.289 -0.4092 -0.3231 0.3775 10048TIP3 OH286717 6.720 10.996 9.450 -0.2779 0.5921 0.1834 10048TIP3 H186718 6.640 11.048 9.442 -1.1114 -0.4092 1.6327 10048TIP3 H286719 6.702 10.933 9.520 1.7772 0.3231 0.5448 10049TIP3 OH286720 9.811 8.166 8.532 -0.4537 0.4425 -0.3572 10049TIP3 H186721 9.819 8.244 8.588 -0.7635 -0.8441 1.5781 10049TIP3 H286722 9.748 8.192 8.465 0.6042 2.3433 -0.7199 10050TIP3 OH286723 10.572 4.261 10.423 0.1007 0.0368 -0.1821 10050TIP3 H186724 10.584 4.186 10.364 0.4232 0.7901 -1.1029 10050TIP3 H286725 10.559 4.335 10.365 -0.7860 0.6168 0.7289 10051TIP3 OH286726 8.243 7.415 8.410 -0.1792 -0.3748 -0.1419 10051TIP3 H186727 8.269 7.409 8.318 0.1395 -0.4777 -0.0478 10051TIP3 H286728 8.260 7.327 8.446 -0.2013 -0.3057 0.0397 10052TIP3 OH286729 5.369 0.413 4.604 -0.1525 0.2203 0.1389 10052TIP3 H186730 5.291 0.462 4.631 -1.8679 -2.4888 0.4629 10052TIP3 H286731 5.352 0.323 4.632 2.4107 -0.7917 -1.2364 10053TIP3 OH286732 5.300 6.831 3.859 -0.3154 0.1741 -0.2474 10053TIP3 H186733 5.258 6.755 3.899 -0.0723 1.1606 2.0261 10053TIP3 H286734 5.387 6.801 3.835 0.7269 0.2585 2.9444 10054TIP3 OH286735 3.736 4.674 12.009 0.0903 -0.6415 0.1558 10054TIP3 H186736 3.669 4.626 11.960 -0.2086 0.3813 -0.4872 10054TIP3 H286737 3.817 4.624 11.996 0.1013 -0.2097 -1.7312 10055TIP3 OH286738 11.093 10.367 1.328 -0.3131 0.2798 -0.2376 10055TIP3 H186739 11.174 10.345 1.374 -0.1607 0.3643 -0.4588 10055TIP3 H286740 11.053 10.283 1.306 -0.5186 0.2423 0.2752 10056TIP3 OH286741 3.784 4.484 2.984 0.0196 0.1841 -0.1000 10056TIP3 H186742 3.768 4.520 3.071 -1.7795 -0.4610 -0.1058 10056TIP3 H286743 3.707 4.511 2.933 -0.0979 -1.4028 -0.8242 10057TIP3 OH286744 5.145 9.581 0.779 0.7050 0.0906 0.5352 10057TIP3 H186745 5.193 9.618 0.705 -0.0492 0.0427 0.0059 10057TIP3 H286746 5.110 9.498 0.747 -1.9269 1.2916 -0.0234 10058TIP3 OH286747 4.348 4.978 0.054 0.1498 -0.3035 -0.3314 10058TIP3 H186748 4.352 4.984 0.150 -1.1794 -1.1612 -0.1908 10058TIP3 H286749 4.332 4.885 0.037 -0.4755 -0.0162 -1.3560 10059TIP3 OH286750 2.917 1.682 11.461 -0.5052 -0.3995 0.7102 10059TIP3 H186751 2.869 1.622 11.405 -3.5680 2.0062 0.4609 10059TIP3 H286752 2.893 1.769 11.428 2.5110 1.0246 1.9517 10060TIP3 OH286753 5.449 0.881 12.190 0.5949 0.0195 -0.6644 10060TIP3 H186754 5.429 0.950 12.254 -1.8286 -1.6357 0.5002 10060TIP3 H286755 5.374 0.881 12.131 0.4858 -1.6762 -0.5597 10061TIP3 OH286756 0.393 3.236 13.144 0.4413 0.3137 0.3010 10061TIP3 H186757 0.393 3.179 13.067 0.2488 0.7833 -0.0491 10061TIP3 H286758 0.308 3.222 13.185 0.0834 0.9110 -0.2133 10062TIP3 OH286759 8.442 4.491 10.327 -0.4719 -0.0794 0.2581 10062TIP3 H186760 8.384 4.451 10.262 0.0941 -1.9408 0.8453 10062TIP3 H286761 8.504 4.543 10.276 -0.5396 -0.8579 -0.6392 10063TIP3 OH286762 4.099 2.091 2.251 0.1469 0.0597 0.2766 10063TIP3 H186763 4.075 2.138 2.171 0.3677 -0.3464 -0.0295 10063TIP3 H286764 4.148 2.015 2.220 -2.5231 -1.9234 0.5291 10064TIP3 OH286765 0.581 8.609 11.026 0.1468 0.0746 -0.8400 10064TIP3 H186766 0.656 8.619 11.084 -0.5831 -1.0880 0.3489 10064TIP3 H286767 0.615 8.560 10.951 0.2935 -1.8323 0.4001 10065TIP3 OH286768 10.142 6.196 9.139 -0.3847 0.0385 0.2956 10065TIP3 H186769 10.114 6.235 9.056 -2.8105 1.0199 1.4567 10065TIP3 H286770 10.104 6.108 9.137 0.5972 -0.3805 -0.1298 10066TIP3 OH286771 10.929 1.807 3.169 -0.5951 -0.1174 -0.0355 10066TIP3 H186772 11.023 1.789 3.179 -0.9135 -1.2569 1.2430 10066TIP3 H286773 10.894 1.799 3.258 -1.8397 0.7455 -0.4283 10067TIP3 OH286774 8.370 11.049 0.385 0.5496 0.1124 -0.2840 10067TIP3 H186775 8.439 11.095 0.432 0.9420 -0.8099 0.0569 10067TIP3 H286776 8.416 10.992 0.324 0.1145 -0.7786 0.1943 10068TIP3 OH286777 9.761 7.801 12.767 -0.1458 0.7224 -0.0588 10068TIP3 H186778 9.800 7.883 12.738 4.0611 -1.2156 -0.7501 10068TIP3 H286779 9.747 7.813 12.861 -1.8025 2.8496 -0.4990 10069TIP3 OH286780 1.052 9.380 11.524 0.1726 -0.6621 0.0108 10069TIP3 H186781 0.959 9.390 11.543 0.8648 -0.4020 4.3747 10069TIP3 H286782 1.071 9.288 11.545 0.9467 -0.6753 -0.6882 10070TIP3 OH286783 6.769 2.452 2.063 0.4698 0.0507 -0.2947 10070TIP3 H186784 6.743 2.516 2.129 1.2081 0.8385 -0.7301 10070TIP3 H286785 6.761 2.500 1.980 0.0496 -0.7570 -0.7310 10071TIP3 OH286786 11.456 11.034 2.524 0.0657 -0.6203 -0.4562 10071TIP3 H186787 11.433 11.120 2.487 0.5633 -0.4873 -0.4651 10071TIP3 H286788 11.384 11.014 2.583 -1.3883 -1.4149 -2.4121 10072TIP3 OH286789 4.689 0.045 2.495 0.2488 -0.4717 -0.4169 10072TIP3 H186790 4.651 0.047 2.408 -0.8634 1.1927 0.0614 10072TIP3 H286791 4.740 0.126 2.502 -0.2264 -0.2438 0.6954 10073TIP3 OH286792 10.398 7.281 8.018 0.6656 -0.0876 -0.1445 10073TIP3 H186793 10.467 7.304 7.956 1.1192 0.6590 0.6221 10073TIP3 H286794 10.317 7.312 7.977 1.0094 0.7853 -0.1803 10074TIP3 OH286795 10.274 5.227 2.996 -0.6005 -0.1071 -0.5697 10074TIP3 H186796 10.328 5.281 2.937 -1.2092 0.4398 -0.6379 10074TIP3 H286797 10.186 5.263 2.987 -0.9434 -0.8743 -0.3151 10075TIP3 OH286798 3.978 5.867 12.458 -0.0816 -0.5103 -0.3168 10075TIP3 H186799 3.934 5.803 12.401 -0.1430 -1.2747 0.5731 10075TIP3 H286800 3.910 5.898 12.517 -0.4913 1.7213 -1.8210 10076TIP3 OH286801 9.503 3.069 1.858 0.0980 -0.0582 0.2367 10076TIP3 H186802 9.502 2.994 1.919 0.3104 -0.7532 -0.5974 10076TIP3 H286803 9.508 3.146 1.915 0.9543 -0.7174 1.0915 10077TIP3 OH286804 3.153 6.204 1.593 -0.5252 0.5107 -0.5214 10077TIP3 H186805 3.134 6.124 1.544 -1.4514 0.4754 -0.1286 10077TIP3 H286806 3.245 6.196 1.618 -1.0736 -1.3924 1.1915 10078TIP3 OH286807 2.808 0.797 1.808 0.4737 0.2979 -0.0246 10078TIP3 H186808 2.828 0.711 1.772 -1.7163 -1.4452 2.5446 10078TIP3 H286809 2.724 0.786 1.852 -0.7437 4.2278 -0.9616 10079TIP3 OH286810 3.506 2.986 3.901 0.2809 -0.1322 0.5575 10079TIP3 H186811 3.410 2.995 3.906 0.3344 2.5445 -1.0935 10079TIP3 H286812 3.519 2.904 3.853 -1.1251 -0.9824 1.5367 10080TIP3 OH286813 9.674 1.989 11.195 0.4443 0.0685 0.0787 10080TIP3 H186814 9.580 2.002 11.194 0.3473 -0.1695 -2.7304 10080TIP3 H286815 9.688 1.913 11.252 -1.1640 -0.4342 -0.1589 10081TIP3 OH286816 3.299 8.846 3.952 -0.6665 1.2181 0.1561 10081TIP3 H186817 3.221 8.826 4.004 0.4026 1.2648 1.8792 10081TIP3 H286818 3.266 8.886 3.872 -2.4153 0.9182 0.6939 10082TIP3 OH286819 8.819 10.256 0.705 -0.4033 -0.5317 -0.1394 10082TIP3 H186820 8.879 10.326 0.730 0.7259 -1.0137 -1.4091 10082TIP3 H286821 8.752 10.258 0.773 0.8224 0.2785 1.1127 10083TIP3 OH286822 0.386 1.226 4.671 0.4108 -0.2268 0.8968 10083TIP3 H186823 0.463 1.263 4.628 1.3479 -1.1133 1.7695 10083TIP3 H286824 0.420 1.180 4.748 -1.0565 -0.0922 1.6712 10084TIP3 OH286825 2.498 4.547 4.473 0.2582 -0.5057 0.3388 10084TIP3 H186826 2.419 4.595 4.446 0.6769 0.1355 0.2255 10084TIP3 H286827 2.518 4.489 4.400 0.5612 0.1838 -0.1367 10085TIP3 OH286828 6.509 5.573 4.040 -0.6572 0.0503 0.0502 10085TIP3 H186829 6.515 5.590 3.946 0.1861 1.2061 0.2934 10085TIP3 H286830 6.423 5.605 4.066 -0.7754 -0.0107 -0.2656 10086TIP3 OH286831 5.280 10.334 12.228 0.4978 0.5472 -0.3905 10086TIP3 H186832 5.292 10.241 12.247 -1.0517 0.3897 -0.0745 10086TIP3 H286833 5.228 10.335 12.148 0.1395 1.1462 -0.1497 10087TIP3 OH286834 3.844 0.372 0.029 0.0673 -0.2654 0.1836 10087TIP3 H186835 3.933 0.384 0.062 2.0511 -2.4062 -3.6753 10087TIP3 H286836 3.801 0.316 0.095 1.2832 1.2446 2.3849 10088TIP3 OH286837 8.984 11.810 4.443 0.2928 0.1079 0.1805 10088TIP3 H186838 8.956 11.724 4.474 -0.4790 -0.0461 -0.9027 10088TIP3 H286839 9.026 11.850 4.520 1.2287 -1.4548 0.5367 10089TIP3 OH286840 1.791 7.010 4.308 -0.1261 -0.0303 0.0040 10089TIP3 H186841 1.771 7.103 4.317 -0.0094 0.2964 -2.4301 10089TIP3 H286842 1.774 6.973 4.395 0.4667 2.3513 1.2345 10090TIP3 OH286843 9.467 2.201 2.065 0.8955 0.6575 -0.2922 10090TIP3 H186844 9.427 2.167 1.986 -3.6024 -0.5377 2.1402 10090TIP3 H286845 9.442 2.294 2.067 1.6429 0.8698 -0.5933 10091TIP3 OH286846 7.941 6.196 12.514 -0.2944 -0.6194 -0.0737 10091TIP3 H186847 7.952 6.291 12.506 0.0554 -0.3199 3.0043 10091TIP3 H286848 7.854 6.184 12.551 0.1038 -1.4177 0.6509 10092TIP3 OH286849 6.562 4.300 13.164 0.1301 -0.7548 0.2732 10092TIP3 H186850 6.544 4.245 13.240 -1.4498 0.8038 1.0983 10092TIP3 H286851 6.478 4.307 13.119 0.6075 -0.0899 -0.5341 10093TIP3 OH286852 8.469 5.838 11.508 -0.2148 -0.1893 -0.5756 10093TIP3 H186853 8.425 5.753 11.503 0.7589 -0.7417 0.0302 10093TIP3 H286854 8.511 5.848 11.422 0.1761 -0.6107 -0.4381 10094TIP3 OH286855 4.516 7.669 3.460 -0.0972 0.1754 0.2085 10094TIP3 H186856 4.533 7.733 3.391 -0.3653 0.2817 0.2384 10094TIP3 H286857 4.422 7.652 3.454 0.0110 -0.3952 0.0458 10095TIP3 OH286858 8.326 2.493 9.715 -0.0149 0.0489 -0.0601 10095TIP3 H186859 8.369 2.527 9.793 0.0448 3.3461 -1.3701 10095TIP3 H286860 8.235 2.519 9.725 -0.0209 0.4215 -1.0282 10096TIP3 OH286861 9.769 2.423 9.952 0.3028 0.5471 0.4303 10096TIP3 H186862 9.847 2.393 9.906 -0.8218 -0.5228 -0.8360 10096TIP3 H286863 9.740 2.501 9.904 1.2143 1.6768 1.6160 10097TIP3 OH286864 8.678 4.340 11.803 -0.0605 -0.4370 0.4094 10097TIP3 H186865 8.663 4.317 11.895 -1.3845 -0.9966 0.0652 10097TIP3 H286866 8.612 4.407 11.784 -1.7350 -2.3764 -0.9128 10098TIP3 OH286867 8.653 9.637 2.338 0.1740 -0.2480 -0.2196 10098TIP3 H186868 8.574 9.680 2.304 -0.1678 -1.4814 -1.0290 10098TIP3 H286869 8.712 9.710 2.358 -0.9037 0.6662 -0.2547 10099TIP3 OH286870 2.564 1.182 10.743 0.9190 0.2113 0.6196 10099TIP3 H186871 2.641 1.125 10.740 0.6974 -0.0696 -0.0059 10099TIP3 H286872 2.490 1.122 10.741 0.6829 0.5160 -0.1864 10100TIP3 OH286873 10.284 4.308 11.602 0.3801 -0.1757 -0.0298 10100TIP3 H186874 10.344 4.350 11.541 2.0414 -0.7513 1.1200 10100TIP3 H286875 10.241 4.380 11.648 -0.4664 0.2526 -1.4411 10101TIP3 OH286876 4.021 7.246 9.520 0.3060 0.1191 0.4630 10101TIP3 H186877 4.023 7.289 9.435 2.3354 0.5112 0.6514 10101TIP3 H286878 4.078 7.300 9.575 0.6023 -1.2138 1.5099 10102TIP3 OH286879 9.345 9.354 0.831 -0.7899 0.0259 0.3599 10102TIP3 H186880 9.263 9.381 0.791 0.1331 0.2317 -1.5228 10102TIP3 H286881 9.412 9.377 0.767 0.7751 0.0125 1.8958 10103TIP3 OH286882 5.728 10.327 5.016 0.0409 -0.3025 -0.2590 10103TIP3 H186883 5.637 10.345 5.042 0.3397 0.3892 0.3389 10103TIP3 H286884 5.761 10.410 4.984 1.3007 0.2060 2.1118 10104TIP3 OH286885 9.033 0.264 10.147 -0.2417 -0.5263 -0.3245 10104TIP3 H186886 9.086 0.318 10.089 2.5470 -3.0689 -0.4442 10104TIP3 H286887 8.980 0.210 10.089 -0.5164 -0.2378 -0.3409 10105TIP3 OH286888 2.280 4.826 3.955 0.2722 0.3629 0.2689 10105TIP3 H186889 2.291 4.913 3.993 -1.0689 0.1354 1.2403 10105TIP3 H286890 2.364 4.783 3.970 1.4993 1.9276 -1.5533 10106TIP3 OH286891 5.250 11.219 13.014 0.1555 -0.3207 0.0854 10106TIP3 H186892 5.277 11.192 12.926 0.1167 1.6280 -0.5608 10106TIP3 H286893 5.166 11.174 13.028 -0.5013 0.3837 -1.4298 10107TIP3 OH286894 1.217 3.517 12.297 0.2355 -0.2856 0.3831 10107TIP3 H186895 1.299 3.565 12.286 -0.2939 1.2596 2.4002 10107TIP3 H286896 1.242 3.437 12.344 0.8603 -1.0024 -1.1286 10108TIP3 OH286897 2.208 9.780 11.917 -0.2705 0.4990 -0.0457 10108TIP3 H186898 2.265 9.777 11.840 0.5793 2.3415 0.4544 10108TIP3 H286899 2.202 9.689 11.946 -0.5072 -0.2260 -2.1867 10109TIP3 OH286900 2.324 6.737 1.843 -0.1267 0.3123 -0.0347 10109TIP3 H186901 2.390 6.735 1.913 -0.3003 -2.9322 0.1608 10109TIP3 H286902 2.247 6.778 1.884 0.3856 0.2156 1.0555 10110TIP3 OH286903 9.344 1.829 10.469 -0.1357 0.2151 0.1871 10110TIP3 H186904 9.385 1.840 10.555 -0.6858 -1.9354 0.7907 10110TIP3 H286905 9.299 1.911 10.453 0.8914 1.0591 1.4491 10111TIP3 OH286906 5.113 5.851 0.767 0.4009 0.0234 -0.5248 10111TIP3 H186907 5.206 5.845 0.749 0.4554 -0.0371 -0.2273 10111TIP3 H286908 5.071 5.819 0.687 0.6392 -0.2468 -0.5435 10112TIP3 OH286909 2.839 6.273 4.667 0.2732 -0.2223 -0.0390 10112TIP3 H186910 2.888 6.199 4.704 -2.2435 -1.3573 1.2543 10112TIP3 H286911 2.843 6.341 4.734 -0.8412 -0.7363 0.5561 10113TIP3 OH286912 6.209 10.389 3.338 -0.3761 -0.6694 -0.1700 10113TIP3 H186913 6.162 10.306 3.350 -0.8795 -0.2096 1.2560 10113TIP3 H286914 6.273 10.371 3.269 -0.8681 -2.0735 -0.2861 10114TIP3 OH286915 4.537 7.066 9.905 -0.1071 0.1106 -0.1182 10114TIP3 H186916 4.445 7.088 9.921 -0.2172 -1.5287 1.9179 10114TIP3 H286917 4.534 7.005 9.830 -1.0348 -1.8981 1.4481 10115TIP3 OH286918 4.019 6.781 9.785 -0.3412 -0.3727 -0.2508 10115TIP3 H186919 4.002 6.687 9.796 -1.8749 0.0687 1.6552 10115TIP3 H286920 3.983 6.821 9.864 0.0603 1.8632 -1.1406 10116TIP3 OH286921 6.548 11.215 3.364 0.9042 0.0630 0.3167 10116TIP3 H186922 6.622 11.249 3.314 0.6085 -0.1817 -0.2993 10116TIP3 H286923 6.499 11.292 3.391 2.1307 0.3354 1.9516 10117TIP3 OH286924 0.723 0.483 10.236 -0.3134 -0.3728 -0.0842 10117TIP3 H186925 0.703 0.485 10.330 0.6754 -2.5720 0.2314 10117TIP3 H286926 0.776 0.404 10.224 0.9881 0.7286 -2.2433 10118TIP3 OH286927 0.462 5.463 0.031 0.1234 0.5374 -0.5396 10118TIP3 H186928 0.367 5.474 0.030 -0.1909 -1.1551 2.1490 10118TIP3 H286929 0.481 5.408 -0.045 -1.1415 0.1964 -0.6210 10119TIP3 OH286930 4.922 8.208 3.954 -0.1590 -0.0733 -0.2545 10119TIP3 H186931 4.843 8.171 3.916 -0.5517 0.4566 0.0278 10119TIP3 H286932 4.925 8.297 3.921 0.2577 -0.0553 -0.1718 10120TIP3 OH286933 0.935 8.585 12.278 0.0450 0.4567 0.4679 10120TIP3 H186934 1.019 8.547 12.253 -0.9977 -1.6273 -0.0774 10120TIP3 H286935 0.942 8.600 12.372 0.8682 -0.1443 0.5132 10121TIP3 OH286936 2.835 4.049 3.995 0.1676 0.0757 -0.3355 10121TIP3 H186937 2.804 4.140 4.001 1.2888 0.4082 0.9085 10121TIP3 H286938 2.824 4.027 3.903 1.0873 1.9623 -0.9728 10122TIP3 OH286939 4.057 4.864 8.912 0.3702 -0.1225 -0.6381 10122TIP3 H186940 4.127 4.799 8.914 -0.0906 -0.6519 -1.2431 10122TIP3 H286941 4.077 4.918 8.836 1.7423 1.6110 0.8532 10123TIP3 OH286942 7.837 6.281 4.587 -0.2603 0.2498 -0.2723 10123TIP3 H186943 7.761 6.307 4.640 1.1829 0.5425 1.7305 10123TIP3 H286944 7.813 6.196 4.550 -2.4571 1.3388 -1.6131 10124TIP3 OH286945 5.938 7.366 4.357 -0.3564 -0.4233 0.1689 10124TIP3 H186946 5.900 7.284 4.387 -2.1402 0.5561 0.7526 10124TIP3 H286947 6.018 7.376 4.408 0.3466 -2.1689 -0.5147 10125TIP3 OH286948 4.332 7.691 0.955 -0.1533 -0.2874 -0.1295 10125TIP3 H186949 4.365 7.663 0.870 -2.7376 -3.5288 -0.2651 10125TIP3 H286950 4.409 7.690 1.012 1.6444 2.0536 -2.3116 10126TIP3 OH286951 1.521 8.395 0.889 -0.3198 -0.4833 0.1402 10126TIP3 H186952 1.567 8.380 0.806 -3.0628 0.2821 -1.6388 10126TIP3 H286953 1.564 8.336 0.951 2.2032 -0.6858 -1.6447 10127TIP3 OH286954 10.500 8.822 11.280 0.2292 0.2953 -0.2030 10127TIP3 H186955 10.583 8.865 11.296 0.0500 0.3366 0.6193 10127TIP3 H286956 10.522 8.748 11.223 0.8106 0.3434 -0.0436 10128TIP3 OH286957 1.171 8.260 12.510 -0.3710 0.1823 0.2660 10128TIP3 H186958 1.172 8.232 12.419 1.0486 1.1953 -0.0664 10128TIP3 H286959 1.133 8.347 12.508 2.7020 1.6655 0.0861 10129TIP3 OH286960 5.158 2.199 13.092 0.1159 0.0418 0.1527 10129TIP3 H186961 5.063 2.188 13.095 0.2884 -1.5808 2.6054 10129TIP3 H286962 5.191 2.112 13.068 1.0172 -0.2024 2.1004 10130TIP3 OH286963 6.269 1.806 8.246 0.1512 0.2059 -0.2427 10130TIP3 H186964 6.195 1.752 8.275 0.6398 0.6637 2.1411 10130TIP3 H286965 6.230 1.889 8.220 -0.2993 0.0017 -0.2238 10131TIP3 OH286966 8.772 2.534 12.245 0.1640 -0.1144 -0.4810 10131TIP3 H186967 8.796 2.578 12.163 0.1604 0.0826 -0.3753 10131TIP3 H286968 8.747 2.446 12.217 1.5454 -0.5113 -0.5379 10132TIP3 OH286969 7.874 10.269 0.051 0.0353 -0.0396 -0.3013 10132TIP3 H186970 7.841 10.260 0.141 -0.8754 -0.1278 -0.6359 10132TIP3 H286971 7.945 10.334 0.058 -0.6656 0.6833 0.3312 10133TIP3 OH286972 1.293 3.519 11.305 0.1178 0.7655 0.6393 10133TIP3 H186973 1.235 3.526 11.230 -0.1490 0.0451 0.7728 10133TIP3 H286974 1.328 3.608 11.317 -1.6279 1.4358 1.0974 10134TIP3 OH286975 10.091 2.870 3.650 0.1648 0.3983 1.0340 10134TIP3 H186976 10.049 2.816 3.717 2.7563 -1.8918 0.9948 10134TIP3 H286977 10.161 2.916 3.697 2.3831 -1.6711 -0.0351 10135TIP3 OH286978 8.270 1.716 3.852 0.2700 -0.5582 0.5010 10135TIP3 H186979 8.302 1.761 3.931 1.9210 -1.5141 0.4275 10135TIP3 H286980 8.349 1.686 3.808 -0.7217 -3.1813 0.3445 10136TIP3 OH286981 1.176 8.568 1.285 -0.0082 -0.0860 0.0221 10136TIP3 H186982 1.114 8.610 1.226 -0.8494 0.5702 1.3152 10136TIP3 H286983 1.132 8.487 1.312 1.2281 -1.4220 -1.7678 10137TIP3 OH286984 10.824 0.628 4.216 0.1287 -0.2883 -0.2154 10137TIP3 H186985 10.826 0.711 4.170 2.0841 -0.6015 -0.7675 10137TIP3 H286986 10.734 0.597 4.204 -0.0151 0.6571 -1.9790 10138TIP3 OH286987 5.305 1.085 1.561 0.0615 0.1945 0.2034 10138TIP3 H186988 5.215 1.065 1.587 -0.4528 1.2855 -0.6094 10138TIP3 H286989 5.296 1.160 1.501 1.3469 -0.7771 -1.2925 10139TIP3 OH286990 1.250 7.756 1.952 0.5093 -0.2380 -0.2690 10139TIP3 H186991 1.231 7.846 1.977 -0.1239 0.0018 -1.5092 10139TIP3 H286992 1.314 7.763 1.881 0.8019 -0.7823 -0.0647 10140TIP3 OH286993 5.493 10.355 5.140 -0.2941 -0.3108 -0.2276 10140TIP3 H186994 5.489 10.267 5.179 -1.3325 0.5111 1.6419 10140TIP3 H286995 5.404 10.389 5.148 0.2324 1.1566 -0.3602 10141TIP3 OH286996 1.146 5.040 3.314 -1.0952 -0.1846 0.0931 10141TIP3 H186997 1.053 5.031 3.292 -1.2227 -1.4526 1.0053 10141TIP3 H286998 1.177 4.950 3.322 -0.4049 0.1868 2.2799 10142TIP3 OH286999 11.408 1.881 11.426 -0.4105 0.1663 -0.0647 10142TIP3 H187000 11.502 1.896 11.416 -0.5269 0.9930 0.0401 10142TIP3 H287001 11.386 1.821 11.356 -0.1038 1.2348 -1.1037 10143TIP3 OH287002 0.299 4.919 3.934 -0.3035 -0.3317 -0.2224 10143TIP3 H187003 0.369 4.963 3.886 -0.6105 -1.0680 -1.4104 10143TIP3 H287004 0.288 4.835 3.888 -3.0870 0.4399 -1.1604 10144TIP3 OH287005 0.466 3.478 9.602 -0.3815 -0.3147 0.1489 10144TIP3 H187006 0.494 3.456 9.692 -1.6136 0.8934 0.8589 10144TIP3 H287007 0.543 3.457 9.548 0.2576 -1.4441 1.4100 10145TIP3 OH287008 9.264 6.404 10.819 0.2443 0.3331 -0.1657 10145TIP3 H187009 9.178 6.431 10.787 0.7927 -0.3004 -2.3525 10145TIP3 H287010 9.264 6.309 10.807 0.4034 -0.0090 2.1083 10146TIP3 OH287011 1.504 5.741 0.721 -0.1555 0.1559 -0.3230 10146TIP3 H187012 1.478 5.816 0.775 -1.4324 0.1018 -0.8162 10146TIP3 H287013 1.483 5.768 0.631 1.1328 -0.0832 -0.7161 10147TIP3 OH287014 0.549 1.881 10.704 -0.5947 0.6937 0.4537 10147TIP3 H187015 0.553 1.903 10.797 -1.2915 -0.0063 0.6607 10147TIP3 H287016 0.630 1.917 10.667 -0.6110 1.5373 1.2052 10148TIP3 OH287017 0.748 10.409 2.988 -0.3691 -0.5375 0.0121 10148TIP3 H187018 0.664 10.364 2.987 -0.3775 -0.5446 0.6570 10148TIP3 H287019 0.734 10.484 3.046 0.4607 -1.3086 1.2383 10149TIP3 OH287020 6.891 5.328 1.739 -0.1458 0.2143 -0.9925 10149TIP3 H187021 6.924 5.417 1.748 0.5853 0.0316 -1.8028 10149TIP3 H287022 6.968 5.272 1.750 -0.9517 -0.5136 2.1995 10150TIP3 OH287023 11.831 11.711 12.082 -0.0794 0.0579 -0.7315 10150TIP3 H187024 11.799 11.686 11.995 0.2944 0.0623 -0.8710 10150TIP3 H287025 11.752 11.713 12.137 -0.1299 -1.3216 -0.7349 10151TIP3 OH287026 3.615 2.434 2.626 0.7022 0.2512 -0.4790 10151TIP3 H187027 3.607 2.404 2.717 0.4253 -0.9879 -0.8938 10151TIP3 H287028 3.681 2.377 2.588 0.9103 0.8546 -1.0230 10152TIP3 OH287029 10.063 2.268 3.542 -0.1223 -0.6447 0.0980 10152TIP3 H187030 9.994 2.297 3.481 0.5223 -0.2090 -0.4310 10152TIP3 H287031 10.078 2.176 3.518 -0.1995 -0.6098 -0.0899 10153TIP3 OH287032 8.228 1.522 3.085 0.3448 0.0056 0.5152 10153TIP3 H187033 8.324 1.521 3.093 0.3488 -0.8280 0.3945 10153TIP3 H287034 8.202 1.603 3.130 0.9704 -0.6871 2.2114 10154TIP3 OH287035 5.502 8.680 2.152 0.0497 -0.0934 -0.0458 10154TIP3 H187036 5.472 8.770 2.140 -1.5913 -0.6486 -0.3115 10154TIP3 H287037 5.468 8.655 2.238 0.4278 -0.4992 -0.0083 10155TIP3 OH287038 2.365 1.212 12.888 -0.7874 -0.0066 0.8261 10155TIP3 H187039 2.345 1.119 12.876 -0.3179 -0.2667 1.9679 10155TIP3 H287040 2.460 1.215 12.898 -0.5781 0.8190 -0.9840 10156TIP3 OH287041 9.773 9.550 3.904 -0.5823 -0.2131 0.7897 10156TIP3 H187042 9.725 9.631 3.889 -0.1606 -0.0057 0.5255 10156TIP3 H287043 9.711 9.481 3.882 0.1261 0.0516 -2.6645 10157TIP3 OH287044 10.429 0.695 2.178 -0.2645 -0.5626 0.4179 10157TIP3 H187045 10.519 0.668 2.196 0.1806 0.1969 -0.5690 10157TIP3 H287046 10.377 0.616 2.195 0.6043 -1.0927 0.7316 10158TIP3 OH287047 3.968 4.512 0.751 0.0043 0.3633 0.7892 10158TIP3 H187048 3.956 4.472 0.838 -1.0119 0.9283 0.9222 10158TIP3 H287049 3.925 4.450 0.691 0.1700 0.2755 0.7610 10159TIP3 OH287050 9.840 2.788 11.345 -0.4643 0.6512 -0.3678 10159TIP3 H187051 9.921 2.835 11.362 -0.4502 1.1121 -1.6257 10159TIP3 H287052 9.773 2.856 11.340 -0.6269 0.4411 -1.1075 10160TIP3 OH287053 3.702 9.787 9.571 -0.2052 0.0921 0.4553 10160TIP3 H187054 3.752 9.827 9.642 0.0180 -0.3165 0.5269 10160TIP3 H287055 3.754 9.804 9.492 0.1890 -0.5697 0.5660 10161TIP3 OH287056 2.560 3.333 9.665 -0.6174 -0.0415 -0.1589 10161TIP3 H187057 2.503 3.282 9.723 0.2311 -1.0398 -0.1713 10161TIP3 H287058 2.638 3.278 9.654 0.3477 1.2970 -0.1512 10162TIP3 OH287059 5.316 6.075 3.513 0.0905 0.1023 -0.5599 10162TIP3 H187060 5.361 6.062 3.596 -0.6075 -0.3051 -0.2354 10162TIP3 H287061 5.314 6.170 3.502 -0.4047 0.1941 0.2305 10163TIP3 OH287062 6.789 5.154 3.186 0.3508 -0.0867 -0.4677 10163TIP3 H187063 6.792 5.187 3.275 0.5813 -0.3703 -0.3658 10163TIP3 H287064 6.696 5.157 3.161 0.3771 0.6905 -0.4902 10164TIP3 OH287065 1.312 10.750 11.960 0.7739 0.2624 0.4230 10164TIP3 H187066 1.401 10.761 11.929 0.8882 -0.1196 0.6090 10164TIP3 H287067 1.316 10.675 12.019 0.0368 -0.7126 -0.7413 10165TIP3 OH287068 0.499 10.799 8.850 -0.6772 0.2686 -0.1399 10165TIP3 H187069 0.548 10.854 8.912 -0.9642 1.3162 -0.8067 10165TIP3 H287070 0.466 10.727 8.903 1.5007 -0.4433 0.3515 10166TIP3 OH287071 9.574 4.748 13.032 0.1642 0.9047 0.0063 10166TIP3 H187072 9.645 4.684 13.025 -1.7324 -1.1601 -4.1597 10166TIP3 H287073 9.540 4.737 13.121 1.8901 -1.6508 0.4608 10167TIP3 OH287074 11.082 9.637 0.084 0.2222 0.3693 0.1325 10167TIP3 H187075 11.075 9.608 0.175 2.1501 1.4080 0.6697 10167TIP3 H287076 11.163 9.598 0.053 2.4368 4.1146 0.5844 10168TIP3 OH287077 2.622 2.264 8.961 0.3302 0.0780 0.5489 10168TIP3 H187078 2.699 2.234 9.007 1.6089 1.3614 -0.6441 10168TIP3 H287079 2.584 2.331 9.018 1.8123 1.5515 -0.1181 10169TIP3 OH287080 3.038 0.730 3.271 0.4384 0.0379 0.1176 10169TIP3 H187081 3.090 0.807 3.292 -2.2153 1.7437 0.8911 10169TIP3 H287082 3.093 0.681 3.210 1.5976 3.3974 -1.8251 10170TIP3 OH287083 5.521 1.750 0.322 0.1578 -0.4929 1.1679 10170TIP3 H187084 5.452 1.815 0.330 0.4443 -0.1107 0.6380 10170TIP3 H287085 5.578 1.766 0.397 -0.0482 -0.4665 1.3183 10171TIP3 OH287086 1.849 7.233 1.060 0.0194 -0.5351 0.3396 10171TIP3 H187087 1.879 7.283 1.136 -2.5911 -1.8545 2.4394 10171TIP3 H287088 1.912 7.162 1.052 0.0078 -0.7421 1.7676 10172TIP3 OH287089 11.460 5.350 2.740 -0.2416 0.6743 0.3349 10172TIP3 H187090 11.459 5.270 2.687 2.9370 0.4650 0.4063 10172TIP3 H287091 11.374 5.352 2.781 -1.4878 -1.1282 -1.9191 10173TIP3 OH287092 9.452 2.676 11.922 0.6947 -0.5225 0.1206 10173TIP3 H187093 9.518 2.646 11.859 0.3077 -0.1758 -0.4701 10173TIP3 H287094 9.375 2.696 11.868 0.6043 0.5131 0.6071 10174TIP3 OH287095 11.140 1.114 9.635 -0.7327 0.3388 0.3374 10174TIP3 H187096 11.083 1.153 9.702 -0.9394 3.3146 -1.3763 10174TIP3 H287097 11.089 1.117 9.555 0.4167 -0.7448 -0.4770 10175TIP3 OH287098 8.125 8.741 3.786 0.3175 -0.4055 -0.9460 10175TIP3 H187099 8.074 8.713 3.709 0.2429 1.3414 -1.5756 10175TIP3 H287100 8.216 8.738 3.757 0.3027 0.0805 -1.0467 10176TIP3 OH287101 8.254 8.082 2.724 -0.4483 0.2067 -0.1817 10176TIP3 H187102 8.159 8.096 2.723 -0.5425 -0.4194 -0.0547 10176TIP3 H287103 8.291 8.169 2.708 -1.0586 0.1967 -1.7513 10177TIP3 OH287104 3.587 10.798 2.411 0.1126 -0.1075 -0.1365 10177TIP3 H187105 3.629 10.724 2.366 -0.9092 -0.6348 -0.2485 10177TIP3 H287106 3.659 10.845 2.452 0.9905 -0.0954 -1.6213 10178TIP3 OH287107 6.863 6.814 3.546 -0.1421 -0.2182 -0.1547 10178TIP3 H187108 6.866 6.735 3.492 1.5299 -1.2385 1.3218 10178TIP3 H287109 6.929 6.799 3.613 1.3470 3.1119 -0.7108 10179TIP3 OH287110 7.035 7.738 11.464 -0.4460 -0.0900 0.4415 10179TIP3 H187111 7.075 7.815 11.422 0.9171 -1.5073 -0.9851 10179TIP3 H287112 6.977 7.702 11.398 -0.7018 -0.5898 0.9298 10180TIP3 OH287113 8.747 4.935 11.116 -0.0273 0.0352 -0.1045 10180TIP3 H187114 8.668 4.890 11.144 0.2137 0.2627 0.9849 10180TIP3 H287115 8.814 4.867 11.111 -0.9737 -0.9360 -4.5632 10181TIP3 OH287116 10.477 6.909 0.602 0.2392 -0.2335 -0.2005 10181TIP3 H187117 10.551 6.853 0.624 0.2609 1.1148 4.0158 10181TIP3 H287118 10.401 6.851 0.607 0.6768 -0.8863 -0.9534 10182TIP3 OH287119 4.956 7.019 2.329 -0.2211 -0.0182 -0.1881 10182TIP3 H187120 4.987 7.105 2.356 2.0409 -0.5435 -0.9528 10182TIP3 H287121 5.031 6.961 2.339 -1.2008 -1.5726 -1.2949 10183TIP3 OH287122 10.697 5.181 9.904 -0.5057 0.2363 -0.0753 10183TIP3 H187123 10.750 5.105 9.882 -0.2513 0.6325 -0.8790 10183TIP3 H287124 10.759 5.243 9.943 -0.2420 0.8761 -1.4179 10184TIP3 OH287125 10.656 0.816 3.416 0.2030 0.4743 -0.1445 10184TIP3 H187126 10.672 0.737 3.468 2.4782 0.1719 -1.2275 10184TIP3 H287127 10.624 0.784 3.332 0.8528 0.7155 -0.4868 10185TIP3 OH287128 10.330 5.813 12.015 0.7469 0.4370 -0.0585 10185TIP3 H187129 10.397 5.806 12.083 0.9420 -0.4700 -0.3340 10185TIP3 H287130 10.314 5.723 11.988 -0.0872 0.7046 -0.4857 10186TIP3 OH287131 10.825 8.930 11.561 0.1447 -0.4702 -0.3362 10186TIP3 H187132 10.748 8.986 11.571 1.2664 1.1064 -0.1187 10186TIP3 H287133 10.823 8.871 11.636 -1.4117 -1.1858 -0.9114 10187TIP3 OH287134 3.678 6.643 9.685 0.5304 -0.1049 -0.2348 10187TIP3 H187135 3.643 6.554 9.685 -0.7653 0.3446 1.0695 10187TIP3 H287136 3.762 6.637 9.729 1.5846 -1.0253 -2.2862 10188TIP3 OH287137 8.185 8.520 12.407 -0.5174 -0.5308 -0.0198 10188TIP3 H187138 8.193 8.486 12.496 1.6718 -1.6005 -0.5507 10188TIP3 H287139 8.229 8.605 12.410 -2.0318 0.2679 0.2920 10189TIP3 OH287140 9.949 4.024 2.141 0.0159 0.1211 -0.1379 10189TIP3 H187141 9.937 3.996 2.051 -0.1393 0.7683 -0.3265 10189TIP3 H287142 10.037 3.996 2.164 0.3588 0.6598 -0.7615 10190TIP3 OH287143 1.772 1.798 13.168 0.1465 0.6582 0.5119 10190TIP3 H187144 1.827 1.727 13.136 -0.8126 0.8050 -1.6439 10190TIP3 H287145 1.830 1.873 13.176 1.1845 -0.2992 2.8624 10191TIP3 OH287146 0.520 11.279 8.528 0.0943 -0.3176 0.4223 10191TIP3 H187147 0.584 11.216 8.496 -0.1441 0.1607 -1.0692 10191TIP3 H287148 0.442 11.228 8.548 -0.0880 -0.5237 -0.7487 10192TIP3 OH287149 9.799 11.008 9.113 -0.3131 0.1208 0.4241 10192TIP3 H187150 9.717 10.966 9.137 -0.7618 0.4659 -0.4374 10192TIP3 H287151 9.838 10.949 9.048 0.6641 -0.5886 1.6291 10193TIP3 OH287152 9.759 4.789 3.148 -0.1552 0.2246 -0.3599 10193TIP3 H187153 9.806 4.735 3.084 1.1276 1.2423 -0.3341 10193TIP3 H287154 9.722 4.860 3.097 2.0695 1.8354 0.1161 10194TIP3 OH287155 1.637 1.283 3.415 -0.9373 -0.3019 0.2978 10194TIP3 H187156 1.581 1.243 3.348 0.2857 -1.2922 -0.1711 10194TIP3 H287157 1.593 1.365 3.436 -0.4849 0.9340 -2.9971 10195TIP3 OH287158 3.086 5.937 2.318 0.0622 -0.2784 0.5081 10195TIP3 H187159 3.071 5.973 2.230 -0.8385 0.2128 0.8614 10195TIP3 H287160 3.004 5.894 2.341 0.3671 -0.5835 1.0330 10196TIP3 OH287161 10.961 4.509 11.941 -0.1583 0.9143 -0.3911 10196TIP3 H187162 10.988 4.452 11.869 -1.0668 0.7589 -0.6260 10196TIP3 H287163 10.897 4.457 11.990 -0.3361 1.4035 -0.0937 10197TIP3 OH287164 1.705 3.962 1.110 -0.1362 0.5751 0.4504 10197TIP3 H187165 1.769 3.917 1.055 -2.2106 -0.3466 -1.3654 10197TIP3 H287166 1.735 4.053 1.112 0.7688 0.3474 -1.0896 10198TIP3 OH287167 1.488 8.969 11.710 0.4857 0.2235 0.5622 10198TIP3 H187168 1.572 8.950 11.668 -0.3100 -0.8422 -0.6225 10198TIP3 H287169 1.502 8.947 11.802 1.5512 0.2159 0.4075 10199TIP3 OH287170 2.369 2.192 8.621 -0.0488 -0.7527 0.1194 10199TIP3 H187171 2.372 2.161 8.531 1.0293 -1.0010 0.2246 10199TIP3 H287172 2.408 2.280 8.618 -2.4057 0.3540 -0.0593 10200TIP3 OH287173 1.779 1.607 11.371 -0.2950 0.4568 0.1889 10200TIP3 H187174 1.686 1.620 11.389 -0.4682 -0.5011 0.0283 10200TIP3 H287175 1.781 1.577 11.280 0.1127 -0.2556 0.4344 10201TIP3 OH287176 7.347 8.851 13.018 0.4626 0.3231 0.1225 10201TIP3 H187177 7.345 8.774 13.075 -0.0784 1.0433 1.0868 10201TIP3 H287178 7.258 8.884 13.018 -0.3177 -1.2298 -3.4044 10202TIP3 OH287179 9.835 1.496 10.057 0.3048 0.2282 0.9158 10202TIP3 H187180 9.796 1.578 10.087 -0.1374 1.0417 -1.6588 10202TIP3 H287181 9.778 1.466 9.986 0.1765 -2.6223 2.0971 10203TIP3 OH287182 6.936 8.926 12.031 -0.1153 -0.2082 -0.1067 10203TIP3 H187183 6.924 8.847 12.085 -0.0496 1.1880 2.0811 10203TIP3 H287184 6.855 8.975 12.043 0.5050 0.8311 -0.0575 10204TIP3 OH287185 6.567 3.980 8.479 -0.1032 -0.1058 -0.3495 10204TIP3 H187186 6.641 3.924 8.455 -0.2558 0.4139 -2.1897 10204TIP3 H287187 6.521 3.995 8.397 -1.5158 0.6585 0.5458 10205TIP3 OH287188 7.467 7.893 0.006 0.8725 0.2195 0.4264 10205TIP3 H187189 7.381 7.913 0.043 1.2297 1.1670 0.7710 10205TIP3 H287190 7.517 7.859 0.080 1.2663 1.1335 0.5889 10206TIP3 OH287191 3.085 7.180 10.770 0.3622 -0.1761 0.0015 10206TIP3 H187192 3.023 7.108 10.766 -2.5473 2.1186 0.3758 10206TIP3 H287193 3.086 7.217 10.682 -1.2368 1.5807 0.6440 10207TIP3 OH287194 3.999 4.691 10.703 -1.0483 0.4102 -0.3420 10207TIP3 H187195 4.017 4.597 10.696 -2.2150 0.1069 0.4531 10207TIP3 H287196 3.987 4.707 10.796 -1.6001 1.1961 -0.5297 10208TIP3 OH287197 11.164 6.857 0.388 0.1010 -0.4041 -0.0708 10208TIP3 H187198 11.186 6.835 0.298 -0.5010 -0.1595 -0.2857 10208TIP3 H287199 11.238 6.825 0.440 0.8327 0.1946 -0.7274 10209TIP3 OH287200 8.238 2.794 9.161 -0.1288 0.5271 -0.2451 10209TIP3 H187201 8.255 2.888 9.168 0.0890 0.4193 0.7965 10209TIP3 H287202 8.300 2.763 9.096 1.8536 0.6271 1.5029 10210TIP3 OH287203 5.703 3.796 3.248 -0.2141 -0.5246 0.1089 10210TIP3 H187204 5.762 3.787 3.322 0.1725 1.2897 0.0461 10210TIP3 H287205 5.700 3.708 3.210 2.7300 -0.6340 -0.0958 10211TIP3 OH287206 0.952 4.739 0.635 0.5024 -0.0035 0.6015 10211TIP3 H187207 1.001 4.820 0.619 0.4109 0.0101 0.3895 10211TIP3 H287208 0.931 4.742 0.728 0.2219 0.3712 0.5255 10212TIP3 OH287209 3.536 9.258 9.501 0.1146 0.0042 -0.2747 10212TIP3 H187210 3.510 9.285 9.413 -0.4348 -0.8974 -0.3971 10212TIP3 H287211 3.454 9.233 9.544 0.6537 -2.2732 -0.4569 10213TIP3 OH287212 4.186 7.452 2.551 -0.6241 -0.4942 0.6228 10213TIP3 H187213 4.122 7.516 2.520 0.1222 0.0419 0.1498 10213TIP3 H287214 4.270 7.499 2.547 -0.0857 -1.4595 0.4141 10214TIP3 OH287215 1.925 0.273 8.741 -0.0963 0.1716 -0.3071 10214TIP3 H187216 2.017 0.298 8.745 -0.3717 1.2274 -0.0646 10214TIP3 H287217 1.879 0.355 8.721 -1.1165 -0.0204 1.1163 10215TIP3 OH287218 6.295 10.771 10.870 -0.4228 -0.3354 0.0787 10215TIP3 H187219 6.323 10.715 10.942 1.6943 0.5176 -0.0055 10215TIP3 H287220 6.229 10.829 10.909 2.6557 2.0444 2.2664 10216TIP3 OH287221 11.653 2.748 9.781 -0.7249 0.3020 0.0397 10216TIP3 H187222 11.612 2.677 9.732 -1.0059 -0.3313 1.1614 10216TIP3 H287223 11.596 2.761 9.857 1.3490 -0.9561 1.9290 10217TIP3 OH287224 7.686 3.820 12.025 0.2545 -0.1818 -0.0235 10217TIP3 H187225 7.686 3.726 12.005 -1.1166 -0.2726 0.3017 10217TIP3 H287226 7.594 3.845 12.023 0.4243 0.7584 1.7296 10218TIP3 OH287227 0.231 10.880 12.274 -0.2228 -0.1671 -0.7005 10218TIP3 H187228 0.254 10.973 12.273 2.9855 -0.8500 -1.4689 10218TIP3 H287229 0.187 10.864 12.191 0.1195 0.4591 -1.0036 10219TIP3 OH287230 5.529 1.188 1.938 0.6719 0.0137 -0.0668 10219TIP3 H187231 5.509 1.140 2.019 -1.3405 0.9456 0.0569 10219TIP3 H287232 5.514 1.126 1.868 -1.2572 0.2264 0.1238 10220TIP3 OH287233 2.710 3.349 8.917 -0.1297 -0.4818 0.5046 10220TIP3 H187234 2.673 3.290 8.851 2.6614 -3.1819 1.1143 10220TIP3 H287235 2.680 3.436 8.891 -0.6747 -1.6058 -3.2431 10221TIP3 OH287236 1.656 7.226 12.074 0.0186 -0.0825 -0.4795 10221TIP3 H187237 1.589 7.176 12.119 0.0651 0.3282 0.0576 10221TIP3 H287238 1.725 7.162 12.055 0.6615 -0.0164 1.3495 10222TIP3 OH287239 1.894 7.530 9.196 -0.2666 0.1897 0.3304 10222TIP3 H187240 1.913 7.527 9.290 -0.6604 -1.4990 0.3863 10222TIP3 H287241 1.978 7.513 9.154 -0.4532 -1.1465 0.4487 10223TIP3 OH287242 10.898 10.025 12.308 0.1074 -0.3415 0.1773 10223TIP3 H187243 10.875 10.113 12.340 0.7615 -0.0463 -0.1355 10223TIP3 H287244 10.845 10.014 12.229 1.6625 0.7316 -1.0906 10224TIP3 OH287245 1.975 4.738 3.956 -0.4260 -0.0481 0.0403 10224TIP3 H187246 1.960 4.759 3.864 -1.1373 0.4462 0.2656 10224TIP3 H287247 2.015 4.816 3.994 -0.6080 -0.0653 0.2717 10225TIP3 OH287248 8.542 10.035 3.878 0.0991 0.6472 0.1863 10225TIP3 H187249 8.519 10.119 3.918 -3.2072 0.1711 -0.4059 10225TIP3 H287250 8.587 9.987 3.947 0.3413 2.1991 1.1614 10226TIP3 OH287251 1.244 0.923 3.362 -0.4419 0.3436 -0.0898 10226TIP3 H187252 1.294 0.903 3.441 2.4278 -0.3843 -1.9420 10226TIP3 H287253 1.262 1.016 3.344 0.0980 0.1301 -0.6648 10227TIP3 OH287254 1.106 7.257 8.761 -0.5137 0.4653 0.6911 10227TIP3 H187255 1.118 7.224 8.672 0.5371 1.0360 0.6069 10227TIP3 H287256 1.108 7.352 8.751 1.0773 0.5486 1.4802 10228TIP3 OH287257 5.158 7.525 1.469 0.3119 0.0598 0.4633 10228TIP3 H187258 5.142 7.463 1.540 -1.5418 -0.4551 -0.3511 10228TIP3 H287259 5.199 7.473 1.400 0.5466 0.1841 0.5069 10229TIP3 OH287260 5.851 0.416 3.601 0.2629 0.0882 -0.5746 10229TIP3 H187261 5.913 0.408 3.674 -0.7955 -0.8438 0.2712 10229TIP3 H287262 5.782 0.474 3.634 0.7728 1.3123 -1.5904 10230TIP3 OH287263 8.336 0.989 0.850 0.0839 0.4924 0.2130 10230TIP3 H187264 8.351 0.895 0.852 -1.4428 0.1299 -1.7475 10230TIP3 H287265 8.285 1.007 0.929 -0.0487 -0.4254 0.3524 10231TIP3 OH287266 1.692 5.422 11.149 -0.1741 -0.4136 0.4402 10231TIP3 H187267 1.674 5.403 11.241 -2.1618 0.2179 0.2332 10231TIP3 H287268 1.629 5.491 11.126 -0.4361 -1.2744 -1.6481 10232TIP3 OH287269 4.728 7.829 3.548 0.5975 -0.1304 -0.1351 10232TIP3 H187270 4.798 7.775 3.512 0.7023 -0.4734 0.5787 10232TIP3 H287271 4.653 7.770 3.556 0.2498 0.2081 -0.7947 10233TIP3 OH287272 7.653 9.417 2.713 -0.3963 -0.0243 -0.7273 10233TIP3 H187273 7.637 9.333 2.669 -0.2611 -0.9486 0.9040 10233TIP3 H287274 7.742 9.409 2.746 -0.7499 0.3434 0.3362 10234TIP3 OH287275 3.134 2.665 11.953 0.6262 -0.2515 -0.2949 10234TIP3 H187276 3.137 2.607 11.878 -0.8999 0.1737 -0.7192 10234TIP3 H287277 3.142 2.607 12.029 1.2860 -0.7754 -0.7645 10235TIP3 OH287278 6.240 1.734 10.382 0.6034 0.1713 -0.3091 10235TIP3 H187279 6.175 1.804 10.370 -1.8110 -2.0298 -0.9019 10235TIP3 H287280 6.272 1.717 10.293 -0.7883 -1.1676 -0.6020 10236TIP3 OH287281 2.181 3.873 2.420 -0.5660 0.2587 0.3245 10236TIP3 H187282 2.113 3.806 2.415 0.0713 -0.3704 -0.0533 10236TIP3 H287283 2.171 3.922 2.338 0.1357 -0.5303 -0.2462 10237TIP3 OH287284 10.223 5.357 9.609 -0.1957 0.5334 0.3765 10237TIP3 H187285 10.260 5.444 9.593 0.2994 0.2543 -0.0528 10237TIP3 H287286 10.177 5.365 9.692 -1.2772 1.5629 -0.2754 10238TIP3 OH287287 10.677 9.302 11.396 0.0142 -0.2241 0.2148 10238TIP3 H187288 10.672 9.318 11.302 -1.4844 0.5086 0.3880 10238TIP3 H287289 10.769 9.281 11.412 0.4948 0.6166 -1.2558 10239TIP3 OH287290 1.046 2.307 10.232 0.4450 0.0805 0.2378 10239TIP3 H187291 0.989 2.299 10.156 1.1783 -1.7186 -0.1909 10239TIP3 H287292 0.989 2.336 10.303 -0.1484 2.4166 -1.0738 10240TIP3 OH287293 2.366 4.678 2.136 0.1146 -0.4873 0.0345 10240TIP3 H187294 2.351 4.587 2.111 -1.2800 -0.7396 1.6510 10240TIP3 H287295 2.289 4.725 2.104 -0.2461 -0.2894 1.1624 10241TIP3 OH287296 0.890 7.819 2.358 -0.4154 -0.3306 0.1208 10241TIP3 H187297 0.911 7.813 2.265 0.7802 -0.9692 0.4196 10241TIP3 H287298 0.896 7.729 2.390 -1.8056 -0.2800 0.6315 10242TIP3 OH287299 11.135 4.576 9.711 -0.5945 -0.6773 0.2955 10242TIP3 H187300 11.124 4.539 9.798 -1.3362 -1.9801 -0.3242 10242TIP3 H287301 11.047 4.600 9.683 -0.3285 0.0152 0.0115 10243TIP3 OH287302 1.631 4.486 8.660 0.1135 -0.3543 0.4381 10243TIP3 H187303 1.578 4.516 8.734 -0.8086 -0.4481 -0.1703 10243TIP3 H287304 1.644 4.564 8.607 0.4504 -0.3676 0.4978 10244TIP3 OH287305 1.729 9.815 12.505 -0.5059 0.3366 -0.0255 10244TIP3 H187306 1.797 9.870 12.467 -0.1099 -0.2548 -0.1853 10244TIP3 H287307 1.776 9.756 12.564 -0.8630 -0.1762 -0.2490 10245TIP3 OH287308 3.041 1.625 11.104 -0.9560 0.0797 -0.2138 10245TIP3 H187309 2.968 1.645 11.044 -1.6714 0.3749 0.7257 10245TIP3 H287310 3.048 1.703 11.159 0.8486 0.5270 -1.0213 10246TIP3 OH287311 6.178 1.357 0.982 0.8591 -0.0955 -0.0700 10246TIP3 H187312 6.188 1.274 0.936 0.3337 0.2506 -0.8281 10246TIP3 H287313 6.164 1.421 0.912 -1.7883 0.1926 0.6254 10247TIP3 OH287314 5.089 9.029 11.676 -0.0989 0.2853 -0.3440 10247TIP3 H187315 5.167 9.084 11.672 0.2821 -0.2889 -1.1285 10247TIP3 H287316 5.101 8.965 11.606 -1.1273 -0.0081 -0.2771 10248TIP3 OH287317 4.459 5.147 11.410 -0.0838 -0.0542 -0.0874 10248TIP3 H187318 4.430 5.228 11.366 1.8296 1.0099 0.5051 10248TIP3 H287319 4.553 5.144 11.395 -0.0019 -1.8088 0.5709 10249TIP3 OH287320 6.701 4.114 2.703 0.5600 0.0615 -0.5414 10249TIP3 H187321 6.664 4.025 2.708 -0.9358 0.6063 -1.2584 10249TIP3 H287322 6.794 4.101 2.718 0.0691 -1.3294 1.8878 10250TIP3 OH287323 11.657 2.330 1.205 -0.1443 0.4823 -0.1565 10250TIP3 H187324 11.733 2.313 1.262 -0.2222 -0.5819 -0.3579 10250TIP3 H287325 11.600 2.254 1.218 -0.9954 1.0790 -0.3199 10251TIP3 OH287326 2.621 9.611 11.350 -0.2548 0.0764 -0.0148 10251TIP3 H187327 2.619 9.583 11.441 -0.4287 -1.3813 -0.4542 10251TIP3 H287328 2.703 9.576 11.316 2.7380 5.1079 0.8961 10252TIP3 OH287329 3.858 3.247 2.210 1.0380 0.3390 0.0987 10252TIP3 H187330 3.868 3.313 2.279 0.4276 1.9866 -1.3067 10252TIP3 H287331 3.786 3.279 2.157 -1.1054 -2.8449 0.7845 10253TIP3 OH287332 11.087 5.948 4.405 -0.3073 -0.2661 -0.2700 10253TIP3 H187333 11.052 5.859 4.395 -0.3573 -0.2472 -0.2645 10253TIP3 H287334 11.086 5.963 4.499 1.0199 -0.7868 -0.1522 10254TIP3 OH287335 9.973 2.942 8.952 0.3440 0.4352 0.0241 10254TIP3 H187336 10.053 2.964 9.000 1.4742 -2.6171 -0.2849 10254TIP3 H287337 9.920 2.893 9.015 -1.3733 2.3884 0.2144 10255TIP3 OH287338 0.947 8.090 3.613 0.0613 0.7139 0.5364 10255TIP3 H187339 0.998 8.098 3.694 0.2288 1.2979 0.3786 10255TIP3 H287340 0.866 8.138 3.631 -1.1627 -1.5331 1.3497 10256TIP3 OH287341 3.870 4.352 12.578 0.5266 0.2010 -0.5806 10256TIP3 H187342 3.929 4.276 12.583 0.5136 0.2628 0.8263 10256TIP3 H287343 3.918 4.422 12.623 0.5931 1.0956 -1.9656 10257TIP3 OH287344 6.361 1.547 0.410 0.3883 -0.1021 0.2074 10257TIP3 H187345 6.285 1.494 0.385 1.1876 -1.3020 0.1984 10257TIP3 H287346 6.378 1.524 0.501 1.1882 -0.4647 -0.0134 10258TIP3 OH287347 4.278 3.791 4.776 -0.0991 0.2856 -0.5718 10258TIP3 H187348 4.347 3.725 4.785 0.6973 1.2458 0.8191 10258TIP3 H287349 4.275 3.810 4.682 0.6576 -0.6621 -0.8054 10259TIP3 OH287350 1.789 7.402 10.537 0.0404 0.5237 0.3820 10259TIP3 H187351 1.872 7.382 10.580 0.1022 -2.4861 -0.8630 10259TIP3 H287352 1.738 7.321 10.545 -2.1356 1.7683 -0.2910 10260TIP3 OH287353 4.929 6.184 8.583 0.4343 -0.3133 0.7879 10260TIP3 H187354 4.980 6.144 8.653 -1.2781 1.0226 2.9496 10260TIP3 H287355 4.932 6.278 8.602 -0.0436 0.0879 -0.9791 10261TIP3 OH287356 5.053 5.820 9.383 0.3399 -0.6467 0.0979 10261TIP3 H187357 5.114 5.879 9.338 0.5538 0.2380 1.4868 10261TIP3 H287358 4.980 5.876 9.409 -0.9338 -1.6236 -1.2166 10262TIP3 OH287359 1.146 11.340 8.476 -0.3586 0.1934 0.1750 10262TIP3 H187360 1.116 11.364 8.564 -3.2132 0.6225 -0.8004 10262TIP3 H287361 1.140 11.422 8.426 0.1693 -0.2861 -0.7005 10263TIP3 OH287362 6.855 0.432 10.628 -0.2605 -0.5183 -0.2792 10263TIP3 H187363 6.913 0.503 10.601 -0.9209 -0.0993 -0.6359 10263TIP3 H287364 6.774 0.476 10.653 -0.4292 -1.0952 0.2000 10264TIP3 OH287365 10.547 0.576 4.206 -0.4039 0.3090 0.0291 10264TIP3 H187366 10.497 0.574 4.288 -1.6850 2.8138 -0.5886 10264TIP3 H287367 10.487 0.541 4.140 0.2686 -0.7590 -0.0414 10265TIP3 OH287368 8.921 0.661 4.370 -0.0925 0.0461 -0.9474 10265TIP3 H187369 8.886 0.728 4.311 0.0549 -0.1979 -1.3130 10265TIP3 H287370 8.856 0.655 4.440 -1.5415 -1.4044 -2.3246 10266TIP3 OH287371 0.109 2.610 9.696 0.6279 -0.1586 -0.5648 10266TIP3 H187372 0.133 2.518 9.694 1.1681 -0.0910 -4.7233 10266TIP3 H287373 0.014 2.611 9.685 0.7274 -0.2383 -1.4825 10267TIP3 OH287374 0.255 10.740 10.459 0.4481 -0.6332 0.0288 10267TIP3 H187375 0.297 10.788 10.388 2.1523 -1.5955 0.3515 10267TIP3 H287376 0.321 10.736 10.528 -0.9209 -0.3626 1.4087 10268TIP3 OH287377 4.794 2.437 12.262 0.4216 0.2648 0.5178 10268TIP3 H187378 4.845 2.420 12.341 -0.4442 -1.0249 0.8364 10268TIP3 H287379 4.709 2.396 12.279 0.5800 -1.0977 -1.5041 10269TIP3 OH287380 8.136 1.771 12.400 0.6991 0.0935 -0.6401 10269TIP3 H187381 8.069 1.780 12.332 1.1163 0.2353 -1.0379 10269TIP3 H287382 8.089 1.785 12.482 0.2343 0.1532 -0.9136 10270TIP3 OH287383 7.436 10.753 11.855 0.6009 -0.0180 -0.2337 10270TIP3 H187384 7.463 10.697 11.928 0.6869 0.9661 0.5250 10270TIP3 H287385 7.511 10.753 11.796 0.1213 -1.6970 -0.8948 10271TIP3 OH287386 9.005 0.289 3.571 -0.0331 0.1972 0.0069 10271TIP3 H187387 8.949 0.365 3.554 -0.2697 -0.3404 -1.8245 10271TIP3 H287388 9.093 0.319 3.551 -0.1396 -0.0182 -0.8244 10272TIP3 OH287389 2.169 6.664 1.202 -0.2134 -0.5089 -0.5873 10272TIP3 H187390 2.183 6.575 1.168 0.5828 0.2522 -2.3659 10272TIP3 H287391 2.150 6.716 1.125 -0.7565 0.8822 0.4510 10273TIP3 OH287392 3.800 3.624 1.516 0.2973 0.5735 0.1629 10273TIP3 H187393 3.707 3.610 1.537 0.9423 -1.4377 2.0725 10273TIP3 H287394 3.830 3.686 1.582 0.6050 0.1027 0.4770 10274TIP3 OH287395 9.821 3.804 3.105 -0.2673 -0.2516 -0.2218 10274TIP3 H187396 9.778 3.747 3.169 1.0518 -1.4670 -0.3449 10274TIP3 H287397 9.776 3.888 3.112 -0.8010 -0.6519 1.5889 10275TIP3 OH287398 10.921 3.973 10.798 0.3754 -0.5841 -0.0652 10275TIP3 H187399 10.831 3.943 10.796 -0.7049 2.3702 -1.1759 10275TIP3 H287400 10.919 4.050 10.855 2.3218 -0.7492 0.2976 10276TIP3 OH287401 9.739 4.276 7.594 -0.0294 0.3237 -0.1973 10276TIP3 H187402 9.696 4.237 7.517 -1.6433 1.8695 -0.1180 10276TIP3 H287403 9.738 4.370 7.577 1.1453 0.5757 0.9721 10277TIP3 OH287404 0.928 2.799 8.672 -0.1838 -0.6365 0.1132 10277TIP3 H187405 0.840 2.830 8.692 -1.3428 -1.5759 -2.9099 10277TIP3 H287406 0.934 2.714 8.715 -3.3445 -3.5692 -4.2778 10278TIP3 OH287407 7.414 10.727 12.974 0.4110 0.0022 0.3654 10278TIP3 H187408 7.478 10.658 12.986 -2.5396 -2.9922 0.3794 10278TIP3 H287409 7.387 10.719 12.882 -1.2999 -0.1679 0.8499 10279TIP3 OH287410 1.825 0.120 11.323 0.0736 0.3776 -0.3202 10279TIP3 H187411 1.846 0.164 11.241 -2.3512 1.7324 -0.3245 10279TIP3 H287412 1.734 0.146 11.341 0.4529 -0.0290 2.6766 10280TIP3 OH287413 10.265 5.155 7.491 0.5554 -0.3532 0.0846 10280TIP3 H187414 10.335 5.140 7.428 0.0075 -2.4251 -0.1030 10280TIP3 H287415 10.213 5.075 7.488 -0.8118 0.4343 1.5020 10281TIP3 OH287416 3.976 8.315 11.271 0.0251 -0.1617 0.4137 10281TIP3 H187417 4.008 8.388 11.323 0.4329 0.0939 -0.1849 10281TIP3 H287418 3.998 8.237 11.322 1.8086 -0.0111 -0.0640 10282TIP3 OH287419 5.808 1.424 3.680 -0.0937 0.0233 0.4401 10282TIP3 H187420 5.713 1.411 3.677 -0.1383 0.5251 -1.4840 10282TIP3 H287421 5.845 1.336 3.683 -0.6016 -0.1969 0.2942 10283TIP3 OH287422 11.231 7.708 8.399 -0.3145 0.4589 -0.8846 10283TIP3 H187423 11.170 7.645 8.439 0.5278 -0.4421 -0.9834 10283TIP3 H287424 11.239 7.678 8.308 0.4479 0.4331 -0.8101 10284TIP3 OH287425 3.083 9.792 2.078 0.1553 -0.8270 0.4951 10284TIP3 H187426 3.116 9.706 2.105 -0.6021 -1.9581 -1.9050 10284TIP3 H287427 3.151 9.826 2.020 -1.1238 -1.5346 -1.5284 10285TIP3 OH287428 6.170 4.875 4.567 -0.0991 0.4896 -0.0826 10285TIP3 H187429 6.241 4.888 4.630 1.0611 1.4655 -1.5231 10285TIP3 H287430 6.130 4.961 4.559 -0.2122 0.3815 -0.6906 10286TIP3 OH287431 8.096 2.253 11.264 0.2263 -0.2619 0.3146 10286TIP3 H187432 8.014 2.266 11.216 1.0084 -0.8133 -1.2595 10286TIP3 H287433 8.070 2.239 11.355 -1.4220 -0.4291 -0.1628 10287TIP3 OH287434 5.683 3.856 5.105 -0.1392 -0.1711 0.0377 10287TIP3 H187435 5.639 3.927 5.058 -0.9257 -1.5677 -1.4110 10287TIP3 H287436 5.635 3.850 5.188 0.0299 1.0501 0.2545 10288TIP3 OH287437 9.725 8.852 2.706 0.6292 -0.4058 -0.1333 10288TIP3 H187438 9.724 8.947 2.714 0.0735 -0.3194 -1.0489 10288TIP3 H287439 9.815 8.830 2.682 0.8350 -0.1506 0.3909 10289TIP3 OH287440 1.741 11.100 8.454 -0.1015 -0.0183 -0.3306 10289TIP3 H187441 1.662 11.152 8.439 -0.0342 -0.0103 -0.6429 10289TIP3 H287442 1.768 11.123 8.543 -0.6455 -0.2788 -0.0940 10290TIP3 OH287443 3.332 3.907 0.850 0.6181 0.1601 -0.5472 10290TIP3 H187444 3.384 3.898 0.770 0.2739 -0.1251 -0.7417 10290TIP3 H287445 3.293 3.995 0.844 1.9967 0.8457 0.1594 10291TIP3 OH287446 11.615 1.995 12.239 -1.2839 -0.4343 0.0038 10291TIP3 H187447 11.635 1.959 12.325 1.0162 0.0417 -0.2523 10291TIP3 H287448 11.593 1.919 12.185 -0.2200 -1.0628 0.4109 10292TIP3 OH287449 7.669 7.787 3.495 -0.1085 0.0621 0.1134 10292TIP3 H187450 7.701 7.700 3.521 -1.0839 0.1849 1.8224 10292TIP3 H287451 7.576 7.774 3.478 -0.2117 0.7413 0.1549 10293TIP3 OH287452 3.514 0.771 10.969 0.1537 -0.0402 -1.0869 10293TIP3 H187453 3.460 0.704 10.927 -0.0024 0.5722 -1.8985 10293TIP3 H287454 3.452 0.825 11.018 0.2272 -0.2458 -0.7663 10294TIP3 OH287455 5.596 11.808 2.222 -0.0133 0.2368 -0.2150 10294TIP3 H187456 5.521 11.787 2.278 0.5001 -0.1877 0.3164 10294TIP3 H287457 5.559 11.811 2.134 -0.9375 1.4391 0.1783 10295TIP3 OH287458 7.620 10.544 3.043 -0.4479 0.7808 -0.4900 10295TIP3 H187459 7.614 10.522 3.136 -3.2467 0.7309 -0.5987 10295TIP3 H287460 7.602 10.462 2.997 0.4177 0.9152 -1.1007 10296TIP3 OH287461 3.612 9.713 1.094 0.4791 0.3204 -0.4824 10296TIP3 H187462 3.598 9.803 1.123 -0.5375 -0.1471 0.5388 10296TIP3 H287463 3.688 9.683 1.144 -0.7361 -0.1951 1.1364 10297TIP3 OH287464 3.504 6.901 1.191 0.0886 0.0299 0.3692 10297TIP3 H187465 3.523 6.993 1.211 -0.5330 0.0620 0.8406 10297TIP3 H287466 3.443 6.905 1.118 0.1630 -0.0139 0.3046 10298TIP3 OH287467 0.687 7.704 4.236 0.2025 0.4454 -0.3499 10298TIP3 H187468 0.703 7.727 4.144 -0.0519 0.5951 -0.3596 10298TIP3 H287469 0.664 7.787 4.277 -0.1038 0.3093 -0.2442 10299TIP3 OH287470 7.797 8.075 8.906 1.1813 0.1976 0.6072 10299TIP3 H187471 7.852 8.013 8.859 1.6564 0.0061 1.3940 10299TIP3 H287472 7.847 8.097 8.985 0.9353 1.4143 0.4508 10300TIP3 OH287473 8.780 4.371 0.404 0.2640 0.5012 -0.5910 10300TIP3 H187474 8.750 4.288 0.366 0.1245 0.1435 0.2700 10300TIP3 H287475 8.727 4.438 0.361 -1.1566 -0.0407 0.2313 10301TIP3 OH287476 7.767 1.418 12.763 -0.5515 -0.5415 0.3477 10301TIP3 H187477 7.852 1.454 12.789 0.3128 -1.9958 -0.3535 10301TIP3 H287478 7.707 1.492 12.768 1.1482 1.0111 -1.0586 10302TIP3 OH287479 9.426 8.736 4.801 -0.3411 0.3420 -0.0189 10302TIP3 H187480 9.338 8.772 4.787 -1.2004 -1.4808 0.2960 10302TIP3 H287481 9.436 8.738 4.896 -0.5285 -0.4922 0.0231 10303TIP3 OH287482 1.403 7.298 1.252 -0.3736 0.1199 0.2593 10303TIP3 H187483 1.336 7.276 1.317 0.3209 0.7383 1.2184 10303TIP3 H287484 1.482 7.314 1.303 0.4663 -0.3754 -0.8332 10304TIP3 OH287485 1.279 1.137 11.299 0.6949 -0.2269 -0.9260 10304TIP3 H187486 1.310 1.214 11.348 -1.4162 1.0632 -1.4598 10304TIP3 H287487 1.257 1.073 11.367 1.7503 -0.0820 -0.4264 10305TIP3 OH287488 7.808 9.119 12.385 -0.1759 -0.4808 0.2326 10305TIP3 H187489 7.851 9.126 12.470 -1.1260 3.0644 0.5989 10305TIP3 H287490 7.879 9.120 12.321 0.4637 0.1725 0.9411 10306TIP3 OH287491 8.388 6.406 2.494 0.7583 0.0249 0.6542 10306TIP3 H187492 8.389 6.502 2.489 0.5040 0.2699 3.4713 10306TIP3 H287493 8.423 6.377 2.410 -0.8226 2.5277 -1.0187 10307TIP3 OH287494 9.499 6.485 10.413 -0.2841 -0.0441 0.0817 10307TIP3 H187495 9.545 6.551 10.360 -2.9957 0.2406 -2.1476 10307TIP3 H287496 9.481 6.530 10.496 -0.8584 1.5745 -0.8758 10308TIP3 OH287497 6.908 0.476 9.567 -0.2997 -0.1869 0.4788 10308TIP3 H187498 6.830 0.526 9.592 -0.0342 1.2320 -1.3610 10308TIP3 H287499 6.945 0.523 9.493 0.2546 -2.8531 -1.0782 10309TIP3 OH287500 8.044 10.551 3.708 0.0918 0.3270 0.9618 10309TIP3 H187501 8.031 10.571 3.801 -1.8051 -1.3079 1.1126 10309TIP3 H287502 7.964 10.507 3.681 0.7195 0.4746 -1.4052 10310TIP3 OH287503 0.811 0.696 13.136 0.2419 0.0061 -0.4523 10310TIP3 H187504 0.894 0.744 13.131 0.3435 -0.0607 0.4522 10310TIP3 H287505 0.756 0.736 13.069 0.6086 0.8434 -0.2656 10311TIP3 OH287506 2.526 11.289 0.652 0.1237 0.9459 0.5344 10311TIP3 H187507 2.472 11.307 0.575 0.2051 -0.1665 0.2022 10311TIP3 H287508 2.501 11.357 0.714 -0.6442 1.2922 -0.1217 10312TIP3 OH287509 9.175 7.269 2.519 -0.3934 -0.0230 0.0038 10312TIP3 H187510 9.180 7.190 2.467 -1.7305 -1.4370 1.8554 10312TIP3 H287511 9.136 7.241 2.602 1.5788 2.0719 1.8010 10313TIP3 OH287512 1.327 8.551 3.208 0.3624 0.5009 0.4025 10313TIP3 H187513 1.245 8.523 3.168 0.2245 0.0470 0.9893 10313TIP3 H287514 1.299 8.602 3.285 0.6212 1.3821 -0.0707 10314TIP3 OH287515 9.023 9.213 3.260 -0.3161 -0.0120 -0.4630 10314TIP3 H187516 9.030 9.202 3.165 -0.1538 -1.2816 -0.3233 10314TIP3 H287517 8.932 9.195 3.280 -0.3133 0.0909 -0.3573 10315TIP3 OH287518 10.773 8.133 3.830 -0.3340 0.1216 0.2291 10315TIP3 H187519 10.689 8.169 3.859 -0.3239 0.9306 -0.6811 10315TIP3 H287520 10.760 8.039 3.827 -1.3801 0.2698 -0.3702 10316TIP3 OH287521 10.593 1.079 10.255 0.0288 0.2969 0.3430 10316TIP3 H187522 10.591 0.989 10.288 0.8980 0.5873 1.2505 10316TIP3 H287523 10.682 1.089 10.221 0.6630 1.4470 2.1751 10317TIP3 OH287524 1.331 7.917 12.123 -0.3323 0.2234 -0.3894 10317TIP3 H187525 1.248 7.881 12.089 0.9147 0.0617 -3.6383 10317TIP3 H287526 1.398 7.856 12.091 1.1135 0.4331 2.0370 10318TIP3 OH287527 10.490 6.580 3.821 0.0859 -0.0050 0.2215 10318TIP3 H187528 10.576 6.609 3.850 -0.8555 1.8788 1.3788 10318TIP3 H287529 10.507 6.525 3.745 2.2469 1.0656 -0.1498 10319TIP3 OH287530 9.520 11.724 11.192 -0.2955 0.5873 0.0021 10319TIP3 H187531 9.514 11.659 11.122 0.5230 0.1484 0.3208 10319TIP3 H287532 9.489 11.678 11.270 3.0519 -0.4910 0.8777 10320TIP3 OH287533 0.827 2.956 3.001 -0.1344 0.5763 -0.2619 10320TIP3 H187534 0.737 2.924 2.997 0.3826 -1.0644 0.4144 10320TIP3 H287535 0.880 2.884 2.965 0.8634 1.8269 -1.4488 10321TIP3 OH287536 3.848 2.681 0.149 -0.2883 -0.1911 0.1977 10321TIP3 H187537 3.819 2.751 0.207 1.0687 -0.6459 1.4834 10321TIP3 H287538 3.814 2.706 0.063 0.9281 2.5721 0.4052 10322TIP3 OH287539 6.388 10.764 13.030 -0.3169 -0.3577 0.9719 10322TIP3 H187540 6.335 10.714 12.968 0.8181 -0.8233 0.3468 10322TIP3 H287541 6.351 10.853 13.027 -1.6155 -0.8769 1.2288 10323TIP3 OH287542 2.965 10.533 2.995 0.0949 0.1022 0.8210 10323TIP3 H187543 2.879 10.493 3.012 -0.0920 0.0845 -0.1109 10323TIP3 H287544 2.974 10.599 3.064 -1.4240 1.2647 -0.0280 10324TIP3 OH287545 9.668 10.638 3.088 1.1464 -0.6967 -0.0161 10324TIP3 H187546 9.751 10.606 3.054 2.0145 0.5106 0.8827 10324TIP3 H287547 9.689 10.723 3.127 -0.5507 -0.2622 0.0408 10325TIP3 OH287548 5.403 10.849 0.404 0.0221 -0.5771 -0.3538 10325TIP3 H187549 5.324 10.898 0.381 1.7337 1.8467 -1.3520 10325TIP3 H287550 5.378 10.801 0.484 -2.2242 0.6384 -0.2436 10326TIP3 OH287551 10.571 7.152 9.714 -0.2636 0.0921 0.1888 10326TIP3 H187552 10.589 7.081 9.651 0.4747 1.1865 -0.8973 10326TIP3 H287553 10.581 7.111 9.800 -2.1377 -1.6676 -0.3426 10327TIP3 OH287554 10.906 9.247 0.543 -0.2580 0.8289 -0.2055 10327TIP3 H187555 10.876 9.331 0.576 -0.6825 0.2743 0.8792 10327TIP3 H287556 10.835 9.186 0.565 0.0200 0.1908 -1.0082 10328TIP3 OH287557 7.192 4.285 10.700 0.2396 0.1801 -0.5030 10328TIP3 H187558 7.254 4.318 10.635 0.1100 1.8206 0.1443 10328TIP3 H287559 7.226 4.200 10.725 0.3922 -0.4130 -2.5661 10329TIP3 OH287560 0.517 0.339 12.480 0.3446 -0.7410 0.5020 10329TIP3 H187561 0.497 0.267 12.420 0.5083 0.6574 -1.3076 10329TIP3 H287562 0.532 0.296 12.564 0.4893 -2.8259 -0.5174 10330TIP3 OH287563 0.187 9.213 11.197 -0.4714 -0.0391 -0.2448 10330TIP3 H187564 0.132 9.230 11.121 1.5421 0.3481 -1.7055 10330TIP3 H287565 0.183 9.118 11.209 -0.2732 -0.1923 -1.2942 10331TIP3 OH287566 3.468 3.728 11.340 -0.1557 0.4595 -0.6622 10331TIP3 H187567 3.372 3.731 11.342 -0.1866 -0.2110 -0.8795 10331TIP3 H287568 3.488 3.645 11.298 0.5262 0.5952 -0.6108 10332TIP3 OH287569 0.388 5.837 0.926 -0.0194 -0.1482 -0.1429 10332TIP3 H187570 0.364 5.790 0.847 0.3525 0.6936 -0.7700 10332TIP3 H287571 0.483 5.824 0.935 -0.0685 -0.2941 0.2060 10333TIP3 OH287572 7.543 10.025 11.105 -0.4674 0.3585 0.4548 10333TIP3 H187573 7.468 10.005 11.049 -0.7489 0.3513 0.8279 10333TIP3 H287574 7.504 10.055 11.187 -0.0586 0.5286 0.5907 10334TIP3 OH287575 2.365 1.758 8.744 -0.3675 0.3128 -0.4395 10334TIP3 H187576 2.434 1.753 8.678 -1.3816 0.4059 -1.5389 10334TIP3 H287577 2.317 1.676 8.735 -1.2347 0.8323 -0.6337 10335TIP3 OH287578 5.755 4.429 10.831 -0.0659 -0.3749 -0.2092 10335TIP3 H187579 5.756 4.336 10.855 1.3521 -0.2950 0.1238 10335TIP3 H287580 5.845 4.448 10.805 -0.6492 0.5546 -1.7269 10336TIP3 OH287581 4.633 0.529 2.965 0.6167 -0.4211 -0.3138 10336TIP3 H187582 4.657 0.437 2.971 -0.0125 -0.5599 0.1909 10336TIP3 H287583 4.705 0.576 3.006 0.6930 -0.7277 -0.0912 10337TIP3 OH287584 7.086 2.144 2.340 -0.5636 0.2260 -0.2211 10337TIP3 H187585 6.999 2.165 2.305 -0.4620 -0.3590 -0.8406 10337TIP3 H287586 7.140 2.219 2.315 -0.5346 -0.1038 -1.1870 10338TIP3 OH287587 10.370 3.318 9.579 0.5645 -0.1874 0.6451 10338TIP3 H187588 10.357 3.235 9.532 -0.2943 0.1881 0.1796 10338TIP3 H287589 10.295 3.324 9.638 -0.0303 0.7992 -0.1724 10339TIP3 OH287590 2.898 4.011 11.636 -0.7130 -0.2055 -0.4008 10339TIP3 H187591 2.925 3.938 11.581 0.0995 -0.4478 0.3012 10339TIP3 H287592 2.864 4.077 11.575 2.3862 0.5473 -1.4600 10340TIP3 OH287593 2.000 10.999 11.041 -0.5875 0.6478 -0.2167 10340TIP3 H187594 1.986 11.094 11.033 -2.2882 0.5486 0.9087 10340TIP3 H287595 1.911 10.963 11.040 0.0038 -0.8568 0.2501 10341TIP3 OH287596 0.517 8.557 8.091 0.9619 -0.3129 -0.4036 10341TIP3 H187597 0.513 8.464 8.115 -2.6997 -0.1439 0.1358 10341TIP3 H287598 0.472 8.562 8.007 -0.2252 1.1323 0.2836 10342TIP3 OH287599 2.665 1.331 2.501 -0.2602 -0.0166 -0.2741 10342TIP3 H187600 2.753 1.352 2.534 -0.4218 0.3131 -0.0464 10342TIP3 H287601 2.612 1.407 2.524 -0.3555 0.2856 -1.4010 10343TIP3 OH287602 1.425 0.829 11.244 -0.3568 -0.3818 -0.2125 10343TIP3 H187603 1.331 0.834 11.260 -0.1722 1.3910 0.6759 10343TIP3 H287604 1.460 0.907 11.288 1.4192 -0.5249 -1.2759 10344TIP3 OH287605 8.307 1.232 0.694 -0.0771 0.2144 0.0990 10344TIP3 H187606 8.259 1.279 0.762 1.0406 0.4314 0.7643 10344TIP3 H287607 8.344 1.156 0.739 0.5511 0.2832 -0.2956 10345TIP3 OH287608 6.294 0.080 10.826 -0.1146 0.3104 -0.2073 10345TIP3 H187609 6.280 0.033 10.744 0.9453 0.1211 -0.2883 10345TIP3 H287610 6.388 0.076 10.841 -0.4014 -0.6649 1.6191 10346TIP3 OH287611 1.039 0.245 0.639 0.0243 -0.4163 -0.1137 10346TIP3 H187612 1.065 0.158 0.670 0.4460 -0.1336 0.3456 10346TIP3 H287613 0.963 0.268 0.693 0.3862 -0.1793 0.3005 10347TIP3 OH287614 3.731 5.846 2.791 0.1224 0.3214 -0.5378 10347TIP3 H187615 3.649 5.823 2.835 -0.7650 1.3027 -1.6194 10347TIP3 H287616 3.791 5.868 2.863 -0.4164 -0.7891 0.2848 10348TIP3 OH287617 9.338 0.795 0.210 0.3665 0.1170 0.6208 10348TIP3 H187618 9.406 0.727 0.213 0.7780 -0.1837 -4.8443 10348TIP3 H287619 9.376 0.865 0.157 -2.3938 1.5007 0.2824 10349TIP3 OH287620 3.166 0.095 4.581 0.1115 0.5463 -0.0813 10349TIP3 H187621 3.178 0.180 4.623 0.3131 0.4308 0.0948 10349TIP3 H287622 3.112 0.045 4.642 1.1494 0.0645 0.4695 10350TIP3 OH287623 9.080 8.616 3.652 -0.2680 -0.3763 0.0113 10350TIP3 H187624 9.105 8.669 3.727 0.9250 -1.2063 0.2371 10350TIP3 H287625 9.122 8.531 3.668 -0.6198 -0.8033 -1.2172 10351TIP3 OH287626 2.776 9.300 11.633 -0.0324 0.4306 0.1147 10351TIP3 H187627 2.726 9.382 11.624 -0.8115 -0.2052 -1.8239 10351TIP3 H287628 2.716 9.232 11.603 0.3835 -0.9991 2.2495 10352TIP3 OH287629 9.416 5.190 12.073 0.3164 0.2321 -0.8262 10352TIP3 H187630 9.444 5.217 11.986 -0.7161 1.0826 -0.9184 10352TIP3 H287631 9.335 5.239 12.088 -1.5316 -2.5998 -0.8618 10353TIP3 OH287632 7.093 1.679 0.248 -0.5042 -0.1952 0.1282 10353TIP3 H187633 7.130 1.666 0.161 -0.6748 -1.2041 0.1989 10353TIP3 H287634 7.009 1.632 0.246 -0.5250 -0.2025 0.8302 10354TIP3 OH287635 8.994 9.751 4.201 0.0716 -0.1732 -0.2050 10354TIP3 H187636 8.998 9.736 4.106 -2.8468 0.3333 -0.5010 10354TIP3 H287637 8.967 9.666 4.237 1.5140 -0.4584 0.2548 10355TIP3 OH287638 11.648 0.777 13.149 0.2979 0.2698 0.5481 10355TIP3 H187639 11.634 0.861 13.192 -1.4982 0.1720 0.2563 10355TIP3 H287640 11.599 0.784 13.067 -0.2032 -1.1842 0.7012 10356TIP3 OH287641 8.369 4.661 10.533 0.0430 0.1907 -0.1372 10356TIP3 H187642 8.372 4.588 10.471 -1.8249 -0.4272 0.4006 10356TIP3 H287643 8.426 4.728 10.496 -0.1506 -0.5936 -1.9452 10357TIP3 OH287644 1.045 0.852 11.189 -0.1004 -0.1594 0.1825 10357TIP3 H187645 1.065 0.937 11.150 0.4202 0.3583 1.5300 10357TIP3 H287646 0.969 0.820 11.139 -1.2183 1.7359 0.5742 10358TIP3 OH287647 1.751 5.187 2.247 0.0097 -0.2556 -0.2448 10358TIP3 H187648 1.697 5.265 2.261 0.4600 0.4717 -2.2777 10358TIP3 H287649 1.708 5.118 2.298 -1.8171 0.7155 -0.3982 10359TIP3 OH287650 2.722 9.579 12.105 -0.1109 -0.5953 0.6804 10359TIP3 H187651 2.792 9.559 12.044 -0.4052 -0.6867 0.3656 10359TIP3 H287652 2.728 9.511 12.172 0.0353 -0.6650 0.5970 10360TIP3 OH287653 4.144 3.599 2.792 -0.9207 -0.0312 -0.0817 10360TIP3 H187654 4.180 3.545 2.862 1.1560 0.2358 -0.8903 10360TIP3 H287655 4.134 3.686 2.832 0.6584 0.2270 -0.2072 10361TIP3 OH287656 3.988 1.875 12.166 0.3351 -0.0333 0.8226 10361TIP3 H187657 3.908 1.826 12.147 1.3463 -0.8914 -1.6745 10361TIP3 H287658 4.024 1.834 12.244 0.8840 -3.0779 -0.9000 10362TIP3 OH287659 9.931 4.782 10.468 0.0030 0.3670 0.2372 10362TIP3 H187660 9.851 4.748 10.429 -0.1243 3.3552 -2.5975 10362TIP3 H287661 10.001 4.745 10.414 0.0023 2.5010 -1.3621 10363TIP3 OH287662 3.583 8.964 8.899 -0.5888 -0.4365 -0.1857 10363TIP3 H187663 3.599 8.874 8.872 1.7871 0.1655 -0.9895 10363TIP3 H287664 3.601 9.017 8.821 -1.3047 0.7987 0.4504 10364TIP3 OH287665 3.583 11.333 2.908 0.0369 -0.3767 0.0737 10364TIP3 H187666 3.495 11.368 2.897 0.1724 -0.5951 -2.2164 10364TIP3 H287667 3.634 11.407 2.941 -0.7703 0.0648 0.3609 10365TIP3 OH287668 4.440 1.102 2.561 0.2335 -0.4927 -1.0410 10365TIP3 H187669 4.482 1.187 2.549 0.5211 -0.8453 -2.8044 10365TIP3 H287670 4.378 1.115 2.632 1.1680 0.8526 -0.4483 10366TIP3 OH287671 11.407 5.589 0.207 0.1228 -0.2044 -0.4036 10366TIP3 H187672 11.424 5.635 0.289 -1.2363 1.4747 -0.9950 10366TIP3 H287673 11.326 5.628 0.174 0.1351 -1.4836 -2.0980 10367TIP3 OH287674 11.471 7.677 10.752 -0.3019 0.0574 -0.0523 10367TIP3 H187675 11.464 7.701 10.659 -1.5219 0.4357 0.1242 10367TIP3 H287676 11.482 7.581 10.750 0.5286 0.1432 -0.5965 10368TIP3 OH287677 5.913 2.214 1.808 -0.1139 0.1958 0.2262 10368TIP3 H187678 5.922 2.309 1.810 1.5353 0.0587 0.2830 10368TIP3 H287679 5.871 2.196 1.724 -0.2123 0.9532 0.1086 10369TIP3 OH287680 5.562 5.041 11.623 -0.0818 -0.7316 -0.3511 10369TIP3 H187681 5.509 5.061 11.701 -0.1663 0.1404 -0.6257 10369TIP3 H287682 5.527 5.098 11.555 1.6964 0.4164 -0.3546 10370TIP3 OH287683 10.872 5.564 0.276 0.2078 -0.3502 -0.1146 10370TIP3 H187684 10.919 5.613 0.344 1.0509 -0.2873 -0.7320 10370TIP3 H287685 10.818 5.630 0.232 0.0854 -0.2851 0.1334 10371TIP3 OH287686 0.001 4.196 2.722 0.0553 0.0713 -0.3751 10371TIP3 H187687 0.089 4.231 2.737 0.2696 -1.1864 1.6771 10371TIP3 H287688 0.014 4.101 2.721 -0.9037 -0.1163 -2.9819 10372TIP3 OH287689 10.150 3.660 3.989 -0.1695 -0.1116 0.8194 10372TIP3 H187690 10.157 3.569 4.016 -0.9189 -0.0961 1.0801 10372TIP3 H287691 10.057 3.680 3.993 0.0409 0.8458 1.3394 10373TIP3 OH287692 9.430 3.079 4.226 0.3386 0.0889 -0.3276 10373TIP3 H187693 9.494 3.043 4.288 1.0136 3.4533 1.1480 10373TIP3 H287694 9.434 3.020 4.150 1.3387 -2.7517 1.7719 10374TIP3 OH287695 10.418 0.163 2.918 -0.4120 0.1759 0.2895 10374TIP3 H187696 10.420 0.258 2.932 -1.2289 0.2410 0.0492 10374TIP3 H287697 10.467 0.150 2.837 2.7665 -0.0103 2.1078 10375TIP3 OH287698 8.256 9.254 2.983 -0.5396 -0.6452 0.3342 10375TIP3 H187699 8.209 9.207 3.052 -1.3499 0.5234 0.6213 10375TIP3 H287700 8.290 9.186 2.926 -3.1025 -1.5913 -0.2130 10376TIP3 OH287701 -0.002 0.464 10.744 0.4727 -0.8451 0.5967 10376TIP3 H187702 0.058 0.405 10.790 0.7491 -0.0701 1.2741 10376TIP3 H287703 0.045 0.488 10.664 0.6614 -0.9941 0.6624 10377TIP3 OH287704 4.602 11.201 0.345 -0.0226 -0.6850 -0.1065 10377TIP3 H187705 4.625 11.292 0.327 -2.7077 -0.1025 -1.0470 10377TIP3 H287706 4.547 11.175 0.271 0.1432 -2.8744 0.4603 10378TIP3 OH287707 0.606 7.557 10.363 0.1394 0.2145 -0.3694 10378TIP3 H187708 0.649 7.600 10.290 -0.3333 1.7114 0.1980 10378TIP3 H287709 0.643 7.598 10.441 -0.3397 -0.3933 0.1930 10379TIP3 OH287710 8.956 11.341 13.035 0.2120 1.3268 -0.2044 10379TIP3 H187711 8.937 11.405 12.967 0.7164 1.0563 -0.6076 10379TIP3 H287712 8.872 11.326 13.078 -0.7955 -0.6039 -2.5970 10380TIP3 OH287713 6.152 6.639 3.010 -0.3889 -0.1613 -0.1476 10380TIP3 H187714 6.188 6.624 2.923 0.9896 -0.4983 0.4376 10380TIP3 H287715 6.208 6.707 3.048 -0.9377 -0.0475 0.4835 10381TIP3 OH287716 5.539 7.346 12.463 0.1872 -0.3669 -0.3517 10381TIP3 H187717 5.497 7.410 12.521 0.8796 -1.7523 1.7951 10381TIP3 H287718 5.547 7.392 12.379 -0.7466 1.7891 0.6495 10382TIP3 OH287719 11.226 1.618 11.698 -0.3635 -0.3162 -0.1482 10382TIP3 H187720 11.239 1.531 11.733 0.9924 -0.1974 -0.2825 10382TIP3 H287721 11.183 1.604 11.614 -0.9180 -0.7916 0.2127 10383TIP3 OH287722 3.522 0.099 2.381 -0.2251 -0.0619 0.1232 10383TIP3 H187723 3.457 0.116 2.313 -1.1831 0.4915 1.1383 10383TIP3 H287724 3.540 0.185 2.420 1.4600 -0.1380 -0.4186 10384TIP3 OH287725 1.330 10.567 11.200 0.4860 -0.6156 -0.1804 10384TIP3 H187726 1.275 10.497 11.235 -0.6199 0.2637 -0.0962 10384TIP3 H287727 1.392 10.522 11.143 1.0578 -1.8630 1.3550 10385TIP3 OH287728 5.038 8.288 2.274 -1.0871 0.1165 -0.4048 10385TIP3 H187729 5.060 8.253 2.188 0.9800 -0.7114 0.4060 10385TIP3 H287730 5.112 8.264 2.330 -1.8547 1.5923 1.3568 10386TIP3 OH287731 3.677 2.748 1.262 0.3273 0.2275 0.4480 10386TIP3 H187732 3.640 2.672 1.218 1.7889 1.2640 -2.8527 10386TIP3 H287733 3.610 2.816 1.254 1.1290 0.8295 -1.5934 10387TIP3 OH287734 0.191 3.642 0.446 0.3147 -0.5915 0.0792 10387TIP3 H187735 0.208 3.561 0.494 1.9854 -1.2840 -1.5898 10387TIP3 H287736 0.111 3.624 0.397 -0.1825 -0.6455 0.8872 10388TIP3 OH287737 6.065 11.456 0.201 -0.2292 -0.1102 0.0560 10388TIP3 H187738 6.038 11.521 0.136 -1.5575 -1.4213 -0.7583 10388TIP3 H287739 6.158 11.473 0.215 0.0304 0.3640 -2.0030 10389TIP3 OH287740 10.604 9.334 3.909 -0.0422 0.2051 0.3115 10389TIP3 H187741 10.602 9.405 3.973 -0.5132 -0.2107 0.7638 10389TIP3 H287742 10.693 9.336 3.874 0.3908 0.1212 1.3516 10390TIP3 OH287743 8.914 6.128 2.830 -0.0810 0.1209 0.0479 10390TIP3 H187744 8.973 6.082 2.889 0.3677 -0.1510 -0.5991 10390TIP3 H287745 8.937 6.220 2.839 -1.1425 0.2694 1.5256 10391TIP3 OH287746 2.539 3.141 3.875 0.2060 0.2414 -0.0424 10391TIP3 H187747 2.617 3.175 3.919 1.2321 -0.8052 -0.9890 10391TIP3 H287748 2.541 3.181 3.787 -0.3027 0.1630 -0.0955 10392TIP3 OH287749 3.526 6.365 2.219 -0.4131 -0.4459 -0.4065 10392TIP3 H187750 3.615 6.337 2.197 -0.2605 0.7928 -1.4729 10392TIP3 H287751 3.488 6.392 2.136 -0.5975 2.2811 0.4634 10393TIP3 OH287752 1.155 1.099 1.020 -0.0450 -0.1810 -0.7130 10393TIP3 H187753 1.083 1.159 1.043 -0.0890 0.2538 -1.9250 10393TIP3 H287754 1.114 1.013 1.015 0.3611 -0.7406 2.9676 10394TIP3 OH287755 2.712 5.539 10.039 0.1143 0.1070 0.0919 10394TIP3 H187756 2.729 5.453 10.078 -2.9335 -0.3391 0.6888 10394TIP3 H287757 2.699 5.597 10.113 2.4248 1.2585 -0.3034 10395TIP3 OH287758 5.780 0.060 4.145 0.2166 -0.1637 -1.3366 10395TIP3 H187759 5.731 0.026 4.071 0.6451 -3.0510 -0.4306 10395TIP3 H287760 5.797 -0.017 4.200 0.9133 1.6491 1.1823 10396TIP3 OH287761 3.763 2.174 12.972 -0.3951 0.4205 -0.5651 10396TIP3 H187762 3.815 2.223 12.909 0.7367 0.4735 0.3852 10396TIP3 H287763 3.764 2.227 13.051 2.1685 -1.7395 1.0048 10397TIP3 OH287764 0.035 4.839 0.818 0.1157 -0.2372 0.7313 10397TIP3 H187765 -0.035 4.774 0.825 -0.0857 -0.0614 0.3520 10397TIP3 H287766 0.095 4.804 0.751 -0.1294 0.0915 0.3375 10398TIP3 OH287767 1.300 11.707 4.424 -0.1926 0.5931 0.1855 10398TIP3 H187768 1.216 11.677 4.458 0.0226 -0.7817 -0.4461 10398TIP3 H287769 1.305 11.672 4.335 0.4829 1.7674 -0.2595 10399TIP3 OH287770 5.185 4.731 13.078 0.7042 -0.2913 0.0566 10399TIP3 H187771 5.121 4.716 13.009 -0.5549 2.3534 0.5404 10399TIP3 H287772 5.212 4.643 13.105 0.4384 -1.4346 -2.9967 10400TIP3 OH287773 7.195 4.537 1.913 0.1618 0.6647 -0.4980 10400TIP3 H187774 7.172 4.628 1.926 -0.8395 0.3202 0.2260 10400TIP3 H287775 7.288 4.532 1.936 0.2838 1.5373 -0.7745 10401TIP3 OH287776 6.517 5.118 10.813 -0.5271 0.1238 -0.1942 10401TIP3 H187777 6.575 5.193 10.826 -0.8894 0.5486 -0.9967 10401TIP3 H287778 6.440 5.153 10.768 -0.3831 -0.8427 -1.2515 10402TIP3 OH287779 11.570 7.588 1.124 -0.5309 0.2295 0.2466 10402TIP3 H187780 11.634 7.538 1.175 -0.8367 0.5410 0.9541 10402TIP3 H287781 11.488 7.539 1.135 -0.7048 0.5696 0.4652 10403TIP3 OH287782 5.127 2.719 3.269 0.0957 0.1697 0.2711 10403TIP3 H187783 5.072 2.692 3.342 -0.1285 -2.4406 -0.7502 10403TIP3 H287784 5.202 2.660 3.273 0.3900 0.4171 -1.2025 10404TIP3 OH287785 5.319 0.990 4.101 -0.0464 0.4372 -0.3161 10404TIP3 H187786 5.412 0.965 4.102 -0.6855 -2.2566 1.3052 10404TIP3 H287787 5.287 0.957 4.017 0.2627 0.5413 -0.4776 10405TIP3 OH287788 3.670 4.897 4.789 -0.6940 -0.4365 0.3930 10405TIP3 H187789 3.682 4.805 4.765 -1.5301 -0.1961 -1.0197 10405TIP3 H287790 3.706 4.903 4.877 -1.4508 -2.3205 0.8786 10406TIP3 OH287791 9.305 8.436 11.169 -0.4126 -0.0389 0.5086 10406TIP3 H187792 9.387 8.433 11.120 0.0623 1.8443 1.1068 10406TIP3 H287793 9.308 8.359 11.226 0.2970 -0.7209 -0.4200 10407TIP3 OH287794 8.903 1.448 0.881 0.0830 -0.2293 0.0599 10407TIP3 H187795 8.931 1.360 0.906 0.6173 0.4807 2.1590 10407TIP3 H287796 8.823 1.464 0.930 0.4226 0.7342 0.3392 10408TIP3 OH287797 3.097 10.009 12.453 -0.0996 -0.0362 -0.0864 10408TIP3 H187798 3.099 9.925 12.499 -1.1306 -0.0501 -0.0267 10408TIP3 H287799 3.181 10.015 12.409 0.5374 -0.4602 1.0381 10409TIP3 OH287800 6.039 11.610 11.606 -0.7193 -0.0228 -0.5924 10409TIP3 H187801 5.993 11.531 11.635 -2.2913 1.3021 0.6663 10409TIP3 H287802 6.026 11.673 11.677 0.4659 1.4076 -1.5836 10410TIP3 OH287803 6.660 9.703 1.360 0.2244 -0.3395 0.3159 10410TIP3 H187804 6.598 9.704 1.433 1.3922 0.5934 1.3518 10410TIP3 H287805 6.624 9.640 1.298 -0.9243 -0.9889 1.5964 10411TIP3 OH287806 4.350 10.791 3.820 0.8291 0.1563 0.7623 10411TIP3 H187807 4.278 10.730 3.832 1.3227 -0.5787 0.0939 10411TIP3 H287808 4.376 10.779 3.728 2.3216 -0.1747 1.2113 10412TIP3 OH287809 5.001 4.336 1.002 0.4036 -0.7053 0.1646 10412TIP3 H187810 4.949 4.386 1.065 -1.2794 -1.9737 -0.1427 10412TIP3 H287811 4.963 4.248 1.003 0.7414 -0.9523 -2.1139 10413TIP3 OH287812 6.593 1.036 1.929 0.0840 -0.1749 -0.3849 10413TIP3 H187813 6.549 0.970 1.983 1.1548 -0.0150 0.7139 10413TIP3 H287814 6.536 1.112 1.934 -0.3872 -0.5183 -0.4056 10414TIP3 OH287815 5.283 10.485 4.263 -0.4562 0.2964 -0.6619 10414TIP3 H187816 5.361 10.454 4.218 0.7365 -0.9675 2.0315 10414TIP3 H287817 5.310 10.496 4.354 -2.5607 3.2003 -0.2261 10415TIP3 OH287818 8.849 8.321 0.940 0.1359 -0.0826 -0.6880 10415TIP3 H187819 8.815 8.410 0.952 -0.6403 -0.3388 -0.9274 10415TIP3 H287820 8.805 8.269 1.007 -1.3511 -0.7714 -2.1485 10416TIP3 OH287821 8.857 7.680 1.586 0.2347 -0.1033 0.3288 10416TIP3 H187822 8.805 7.696 1.665 0.0573 -0.5325 0.3016 10416TIP3 H287823 8.792 7.668 1.516 0.3127 -1.7884 0.5074 10417TIP3 OH287824 8.231 4.181 11.230 0.0775 -0.0067 -0.3420 10417TIP3 H187825 8.326 4.172 11.232 0.1425 -0.1867 -2.1806 10417TIP3 H287826 8.209 4.184 11.136 -1.7370 -0.0746 0.0349 10418TIP3 OH287827 3.972 0.723 3.939 0.0341 0.3276 0.0713 10418TIP3 H187828 3.996 0.789 4.004 0.4451 2.8258 -2.4056 10418TIP3 H287829 3.979 0.640 3.985 0.1251 1.9256 3.2212 10419TIP3 OH287830 9.350 6.780 3.303 -0.2348 0.5835 0.3639 10419TIP3 H187831 9.411 6.733 3.359 -1.0223 0.2650 0.9730 10419TIP3 H287832 9.401 6.852 3.266 0.9544 -0.6545 -0.4873 10420TIP3 OH287833 11.597 9.294 11.380 0.1212 0.3249 0.0685 10420TIP3 H187834 11.576 9.324 11.291 -0.9592 -1.7461 -0.4443 10420TIP3 H287835 11.622 9.202 11.368 -0.2365 -0.0432 1.9321 10421TIP3 OH287836 5.309 0.032 2.564 -0.1237 -0.0225 -0.0968 10421TIP3 H187837 5.321 0.066 2.653 1.3203 0.1601 -0.3328 10421TIP3 H287838 5.314 0.109 2.508 -1.3317 -0.1000 -0.3329 10422TIP3 OH287839 6.966 8.170 4.499 -0.1652 0.0824 -0.3325 10422TIP3 H187840 7.050 8.215 4.500 0.3358 -0.5734 -3.1444 10422TIP3 H287841 6.978 8.094 4.556 0.7198 0.6568 0.2628 10423TIP3 OH287842 7.528 3.533 2.043 0.1055 0.3035 0.3570 10423TIP3 H187843 7.515 3.438 2.040 2.0402 -0.0196 0.4785 10423TIP3 H287844 7.592 3.551 1.974 0.1167 1.4459 0.6352 10424TIP3 OH287845 4.159 9.823 0.388 0.2931 -0.2114 -0.1529 10424TIP3 H187846 4.172 9.917 0.400 2.2918 -0.4535 -0.0577 10424TIP3 H287847 4.114 9.816 0.304 -1.0336 0.8646 0.4414 10425TIP3 OH287848 5.539 4.196 0.403 0.1840 0.7726 0.4741 10425TIP3 H187849 5.621 4.230 0.439 0.9841 -1.3795 0.8073 10425TIP3 H287850 5.546 4.101 0.411 -2.4193 0.5105 0.6513 10426TIP3 OH287851 7.293 4.055 11.022 -0.4797 -0.7469 -0.5702 10426TIP3 H187852 7.290 4.060 10.927 1.4565 -0.6218 -0.6764 10426TIP3 H287853 7.348 3.978 11.040 -1.2209 -1.0638 0.4690 10427TIP3 OH287854 7.578 5.888 2.946 0.2444 0.0203 0.5584 10427TIP3 H187855 7.525 5.823 2.992 0.1583 -0.2558 0.0766 10427TIP3 H287856 7.644 5.915 3.009 0.7683 -1.1182 0.5013 10428TIP3 OH287857 7.680 8.511 11.909 0.1936 0.0072 -0.0018 10428TIP3 H187858 7.653 8.428 11.948 0.4249 -0.7859 -1.4580 10428TIP3 H287859 7.734 8.486 11.834 1.3497 1.4980 0.2731 10429TIP3 OH287860 2.096 6.813 4.258 0.3809 -0.1669 0.3670 10429TIP3 H187861 2.073 6.834 4.349 -2.6166 -1.4808 0.0440 10429TIP3 H287862 2.188 6.787 4.261 0.2092 -0.7493 3.1545 10430TIP3 OH287863 3.148 10.679 0.172 0.4105 0.0088 -0.2465 10430TIP3 H187864 3.181 10.650 0.087 -1.9576 -1.3685 -0.7946 10430TIP3 H287865 3.116 10.599 0.214 -1.8655 1.1207 0.2960 10431TIP3 OH287866 11.357 5.400 1.249 -0.0340 0.1485 0.0674 10431TIP3 H187867 11.291 5.469 1.249 0.8004 0.9672 0.8252 10431TIP3 H287868 11.434 5.439 1.291 0.8324 -0.8849 -0.4959 10432TIP3 OH287869 8.813 6.102 12.423 -0.5737 -0.0642 -0.6894 10432TIP3 H187870 8.818 6.046 12.346 0.1584 -1.3051 0.2264 10432TIP3 H287871 8.850 6.186 12.394 -0.5497 -0.4270 -1.7450 10433TIP3 OH287872 1.921 5.971 3.736 -0.3605 -0.1523 0.2088 10433TIP3 H187873 1.953 5.998 3.650 -2.2285 0.0423 -0.4685 10433TIP3 H287874 1.939 5.877 3.740 0.4161 -0.0206 -0.0678 10434TIP3 OH287875 9.325 1.489 12.949 -0.3342 -0.1934 -0.4086 10434TIP3 H187876 9.413 1.453 12.939 -0.6408 -0.9568 -0.4352 10434TIP3 H287877 9.335 1.583 12.933 1.2138 0.4651 3.3738 10435TIP3 OH287878 10.166 9.253 4.290 -0.6501 0.2504 -0.2294 10435TIP3 H187879 10.233 9.283 4.228 -0.6284 0.6669 -0.0117 10435TIP3 H287880 10.094 9.223 4.235 -0.1261 -0.5811 -0.4714 10436TIP3 OH287881 6.102 1.711 4.100 -0.2680 -0.1761 0.5396 10436TIP3 H187882 6.190 1.675 4.107 0.1459 0.2358 -1.8251 10436TIP3 H287883 6.113 1.793 4.053 -1.9380 -0.3002 -0.1441 10437TIP3 OH287884 7.501 0.689 11.008 0.2967 -0.0087 -0.4028 10437TIP3 H187885 7.558 0.611 11.005 0.7340 0.2464 0.6568 10437TIP3 H287886 7.512 0.730 10.923 0.1228 -1.0677 -0.9470 10438TIP3 OH287887 7.989 10.702 2.264 1.1943 -0.1393 -0.1252 10438TIP3 H187888 8.070 10.664 2.297 0.3713 -0.3648 1.7667 10438TIP3 H287889 7.988 10.791 2.298 0.2085 -0.4581 0.7584 10439TIP3 OH287890 2.744 5.993 11.237 0.1634 -0.1402 -0.3639 10439TIP3 H187891 2.750 6.034 11.151 0.6386 1.6409 0.4794 10439TIP3 H287892 2.835 5.969 11.258 0.4394 1.5744 0.5961 10440TIP3 OH287893 6.900 2.985 11.248 0.6481 0.3899 0.1851 10440TIP3 H187894 6.933 3.039 11.319 2.0229 1.8555 -1.4738 10440TIP3 H287895 6.857 3.046 11.188 -2.5108 -1.0794 0.7522 10441TIP3 OH287896 11.122 8.689 11.474 -0.6028 0.2700 0.2146 10441TIP3 H187897 11.169 8.658 11.551 -0.9167 0.5337 0.5123 10441TIP3 H287898 11.112 8.783 11.488 -0.2171 0.4075 -0.3856 10442TIP3 OH287899 4.378 9.252 13.095 0.4115 -0.5771 0.2111 10442TIP3 H187900 4.394 9.182 13.159 -0.3610 -3.0101 -2.0949 10442TIP3 H287901 4.448 9.244 13.031 0.2822 0.7778 -0.1423 10443TIP3 OH287902 5.507 10.016 1.009 -0.4224 0.3740 -0.2556 10443TIP3 H187903 5.420 9.990 1.038 -0.2483 0.4510 0.3599 10443TIP3 H287904 5.560 9.936 1.016 -0.1153 0.6468 0.7269 10444TIP3 OH287905 3.848 10.630 0.319 0.2511 0.8433 -0.1747 10444TIP3 H187906 3.808 10.598 0.238 1.3299 0.4830 -0.5790 10444TIP3 H287907 3.916 10.691 0.291 1.5077 -0.2557 0.3777 10445TIP3 OH287908 9.786 10.792 0.485 -0.1277 0.0309 0.1136 10445TIP3 H187909 9.711 10.734 0.468 0.3690 -0.8076 0.6892 10445TIP3 H287910 9.859 10.750 0.439 1.0848 -1.8976 3.4972 10446TIP3 OH287911 11.419 5.318 10.229 -0.1391 0.3787 -0.0343 10446TIP3 H187912 11.398 5.318 10.323 -1.5230 0.3482 -0.3178 10446TIP3 H287913 11.511 5.343 10.225 -0.4085 1.7249 1.2597 10447TIP3 OH287914 5.103 0.124 3.998 -0.2643 -0.2122 0.0286 10447TIP3 H187915 5.164 0.129 4.072 -1.0544 0.2608 0.6824 10447TIP3 H287916 5.026 0.079 4.034 -0.9517 0.6786 -0.2746 10448TIP3 OH287917 7.079 8.937 12.790 0.0435 0.8645 0.7825 10448TIP3 H187918 7.162 8.940 12.743 -1.2352 0.4698 -1.6390 10448TIP3 H287919 7.063 9.028 12.817 0.0825 1.4148 -0.9606 10449TIP3 OH287920 0.448 4.165 0.196 0.3094 0.0367 0.2581 10449TIP3 H187921 0.468 4.224 0.123 0.9416 0.1496 0.5122 10449TIP3 H287922 0.532 4.153 0.240 0.0072 -0.3412 0.7389 10450TIP3 OH287923 11.574 11.292 0.878 0.4509 0.7144 0.2718 10450TIP3 H187924 11.668 11.287 0.896 0.4756 1.7177 0.4688 10450TIP3 H287925 11.559 11.383 0.854 -0.2954 0.3364 -0.8072 10451TIP3 OH287926 3.438 3.723 4.046 0.2503 -0.0957 0.0094 10451TIP3 H187927 3.461 3.696 4.135 0.8216 2.1248 0.6158 10451TIP3 H287928 3.360 3.673 4.025 0.2073 -0.8138 1.6967 10452TIP3 OH287929 8.839 0.498 9.803 0.1077 0.5009 -0.1270 10452TIP3 H187930 8.778 0.501 9.877 -0.6210 1.5587 -0.7378 10452TIP3 H287931 8.795 0.549 9.735 -0.2004 -2.1522 -2.0338 10453TIP3 OH287932 9.713 5.171 12.174 -0.1124 0.1294 1.2732 10453TIP3 H187933 9.630 5.155 12.129 0.8449 -0.2941 -0.4068 10453TIP3 H287934 9.731 5.264 12.160 -0.3890 0.2687 1.8142 10454TIP3 OH287935 4.130 6.080 5.119 -0.0801 -0.1517 -0.0692 10454TIP3 H187936 4.076 6.016 5.072 0.4865 -2.0168 1.7009 10454TIP3 H287937 4.138 6.045 5.207 3.8964 0.1214 -0.1610 10455TIP3 OH287938 2.981 5.564 -0.020 -0.2891 0.1242 -0.1020 10455TIP3 H187939 3.041 5.489 -0.022 -0.4675 -0.0151 -0.6085 10455TIP3 H287940 2.970 5.584 0.073 1.1806 0.6749 -0.0175 10456TIP3 OH287941 5.599 4.046 4.926 -0.0146 0.1825 -0.0625 10456TIP3 H187942 5.642 4.102 4.861 1.5120 -1.3254 -0.4407 10456TIP3 H287943 5.526 4.098 4.959 0.5795 1.8780 -1.2977 10457TIP3 OH287944 10.062 1.713 3.080 0.6101 -0.1954 -0.3722 10457TIP3 H187945 10.016 1.793 3.055 -1.2087 -0.7070 1.1167 10457TIP3 H287946 10.134 1.742 3.135 -0.0814 0.4326 0.2214 10458TIP3 OH287947 2.735 4.480 9.748 -0.2643 0.4359 0.5417 10458TIP3 H187948 2.808 4.419 9.739 -0.1462 0.6323 0.1105 10458TIP3 H287949 2.713 4.504 9.658 -0.3690 0.9511 0.6990 10459TIP3 OH287950 10.774 9.455 0.117 -0.6586 -0.6627 -0.3727 10459TIP3 H187951 10.708 9.455 0.186 -1.1448 0.0785 -0.8164 10459TIP3 H287952 10.735 9.509 0.047 1.1907 1.4483 0.1073 10460TIP3 OH287953 1.743 7.463 3.694 -0.3470 0.5156 0.1729 10460TIP3 H187954 1.761 7.554 3.720 0.6485 0.6224 -0.8003 10460TIP3 H287955 1.657 7.467 3.653 -0.4091 0.9884 0.3354 10461TIP3 OH287956 0.333 3.628 10.020 -0.0240 -0.0155 -0.1014 10461TIP3 H187957 0.302 3.715 9.995 -1.0467 -0.7622 -1.6096 10461TIP3 H287958 0.427 3.629 10.001 0.0351 0.8528 0.2095 10462TIP3 OH287959 4.683 11.645 0.754 -0.1665 0.4099 0.3062 10462TIP3 H187960 4.703 11.728 0.710 0.2637 -0.4073 -1.0908 10462TIP3 H287961 4.617 11.604 0.699 0.2304 -0.5556 0.5422 10463TIP3 OH287962 8.692 0.082 11.830 0.0231 0.8379 -0.7278 10463TIP3 H187963 8.734 0.032 11.760 0.7836 -0.2544 0.4552 10463TIP3 H287964 8.633 0.019 11.872 -0.7784 1.6120 -0.6636 10464TIP3 OH287965 3.446 7.673 11.033 -0.0692 -0.4887 -0.6707 10464TIP3 H187966 3.352 7.660 11.035 -0.3915 1.5064 -0.0862 10464TIP3 H287967 3.482 7.601 11.085 -1.3368 -0.7957 -0.1842 10465TIP3 OH287968 1.460 7.527 3.827 -0.0261 0.9058 -0.3442 10465TIP3 H187969 1.464 7.485 3.741 -1.2947 2.5619 -1.2874 10465TIP3 H287970 1.377 7.576 3.826 0.6721 2.2315 1.2049 10466TIP3 OH287971 1.224 8.929 3.270 -0.1820 0.0088 0.1909 10466TIP3 H187972 1.137 8.919 3.230 0.2522 -1.6463 -0.3891 10466TIP3 H287973 1.244 8.843 3.306 1.0730 0.4805 0.6662 10467TIP3 OH287974 10.656 2.944 11.111 -0.0352 -0.0542 -0.3656 10467TIP3 H187975 10.562 2.932 11.119 0.1505 -0.1921 3.0580 10467TIP3 H287976 10.683 2.979 11.196 3.2302 -1.6504 -0.6039 10468TIP3 OH287977 8.582 11.092 3.221 -0.4209 -0.1002 0.4479 10468TIP3 H187978 8.594 11.002 3.250 3.3154 0.0903 -0.0728 10468TIP3 H287979 8.527 11.085 3.143 0.6358 -2.0510 -0.1632 10469TIP3 OH287980 7.662 0.842 2.191 0.4939 -0.0038 -0.4951 10469TIP3 H187981 7.618 0.871 2.111 -0.1118 1.7376 0.4293 10469TIP3 H287982 7.691 0.923 2.234 -1.3362 -0.6673 2.2596 10470TIP3 OH287983 7.528 2.742 4.399 -0.4452 0.7761 0.3210 10470TIP3 H187984 7.448 2.697 4.427 -0.7427 0.6283 -0.7330 10470TIP3 H287985 7.568 2.771 4.481 -0.4791 -1.0024 1.0277 10471TIP3 OH287986 8.179 9.632 12.943 -0.0267 -0.1781 0.5800 10471TIP3 H187987 8.158 9.628 12.850 -1.8699 -0.7415 0.9840 10471TIP3 H287988 8.231 9.712 12.952 -2.7556 1.8378 -0.4203 10472TIP3 OH287989 9.404 2.084 2.631 -0.4398 0.0453 -0.0797 10472TIP3 H187990 9.419 2.118 2.719 -0.7145 -0.5683 0.2063 10472TIP3 H287991 9.459 2.139 2.575 -0.7449 0.8575 0.3897 10473TIP3 OH287992 5.033 7.695 13.054 0.0227 0.2458 0.3667 10473TIP3 H187993 5.040 7.707 12.959 0.6078 -0.2132 0.3430 10473TIP3 H287994 4.942 7.713 13.074 -0.5283 -1.2997 -0.5389 10474TIP3 OH287995 2.238 10.791 1.065 0.3313 -0.1251 0.5268 10474TIP3 H187996 2.182 10.865 1.042 -0.9756 -1.1704 0.1854 10474TIP3 H287997 2.250 10.798 1.159 -0.7445 -0.0968 0.6788 10475TIP3 OH287998 1.050 8.746 8.652 -0.9774 0.5631 0.0983 10475TIP3 H187999 1.015 8.683 8.588 2.8120 1.0454 -2.8119 10475TIP3 H288000 1.022 8.832 8.619 -0.8681 0.7102 0.3835 10476TIP3 OH288001 9.943 6.731 3.063 -0.3433 0.2508 0.0708 10476TIP3 H188002 9.962 6.639 3.049 3.4591 0.8687 0.2022 10476TIP3 H288003 9.944 6.741 3.158 -0.5177 0.4776 0.0499 10477TIP3 OH288004 2.282 9.800 2.996 0.5155 -0.0568 -0.4202 10477TIP3 H188005 2.348 9.730 2.992 -0.7396 -1.2280 -2.3694 10477TIP3 H288006 2.321 9.871 2.944 0.9742 -0.0317 -0.0560 10478TIP3 OH288007 3.076 11.346 12.256 0.0739 0.4282 0.2481 10478TIP3 H188008 3.099 11.260 12.290 -2.1240 -0.1699 0.3598 10478TIP3 H288009 2.985 11.337 12.227 0.2323 2.3348 -1.0317 10479TIP3 OH288010 10.311 7.989 13.022 0.1518 0.6707 1.0866 10479TIP3 H188011 10.378 7.976 12.954 -0.4345 0.9040 0.4542 10479TIP3 H288012 10.280 7.901 13.043 2.0390 0.3459 2.8380 10480TIP3 OH288013 7.665 3.288 1.895 0.5714 -0.0600 -0.0196 10480TIP3 H188014 7.758 3.311 1.888 0.8276 -1.1531 -0.3476 10480TIP3 H288015 7.646 3.240 1.815 -0.0568 -0.5824 0.4312 10481TIP3 OH288016 0.560 0.899 8.326 -0.0223 -0.1776 0.5345 10481TIP3 H188017 0.576 0.992 8.314 0.6654 -0.6219 -2.9953 10481TIP3 H288018 0.467 0.893 8.348 -0.1918 1.3003 0.2639 10482TIP3 OH288019 4.407 11.347 9.351 0.3493 -0.1384 0.0198 10482TIP3 H188020 4.335 11.402 9.382 -0.2873 -0.3866 -0.9804 10482TIP3 H288021 4.367 11.261 9.335 0.9255 -0.3652 -0.2415 10483TIP3 OH288022 1.404 9.653 8.919 0.3923 -0.0453 -0.2650 10483TIP3 H188023 1.391 9.580 8.979 1.0498 -0.1752 -0.2791 10483TIP3 H288024 1.476 9.703 8.957 1.5651 -0.7362 -1.5142 10484TIP3 OH288025 2.233 3.632 10.478 0.4324 0.1357 0.0760 10484TIP3 H188026 2.256 3.540 10.490 -1.2861 -0.4293 -0.5828 10484TIP3 H288027 2.138 3.635 10.489 0.3789 1.7360 -0.4877 10485TIP3 OH288028 7.600 3.221 0.574 -0.0071 -0.4404 -0.4457 10485TIP3 H188029 7.531 3.276 0.613 0.2379 -1.4958 1.6153 10485TIP3 H288030 7.591 3.235 0.480 -2.0846 0.5813 -0.1651 10486TIP3 OH288031 5.866 8.119 11.489 -0.5714 0.3995 0.4812 10486TIP3 H188032 5.862 8.146 11.398 0.3543 0.6704 0.5144 10486TIP3 H288033 5.914 8.190 11.533 1.2230 -0.9051 0.7110 10487TIP3 OH288034 0.178 3.291 3.249 0.1535 0.3012 0.1489 10487TIP3 H188035 0.242 3.236 3.294 -3.3588 -3.8929 0.6384 10487TIP3 H288036 0.174 3.371 3.301 2.6199 -0.6197 1.9290 10488TIP3 OH288037 3.432 1.639 2.045 0.7368 0.2373 0.6796 10488TIP3 H188038 3.381 1.658 1.967 0.0064 -1.4180 0.7339 10488TIP3 H288039 3.438 1.723 2.090 -3.1127 0.3019 1.3640 10489TIP3 OH288040 5.180 9.256 10.483 -0.6754 -0.5353 -0.1279 10489TIP3 H188041 5.211 9.172 10.451 1.2908 -0.1055 0.4713 10489TIP3 H288042 5.157 9.306 10.405 2.4032 -0.1032 -0.9063 10490TIP3 OH288043 4.999 5.612 5.056 0.6184 0.1120 -1.0841 10490TIP3 H188044 5.020 5.700 5.087 -0.7302 -0.6105 2.3850 10490TIP3 H288045 4.952 5.626 4.974 -0.5474 2.7441 -0.0747 10491TIP3 OH288046 11.695 0.070 0.419 0.7966 0.0426 0.0633 10491TIP3 H188047 11.623 0.009 0.399 0.3355 0.0099 1.7233 10491TIP3 H288048 11.769 0.035 0.370 -0.0855 -0.4379 -0.9780 10492TIP3 OH288049 10.019 4.846 9.064 0.2289 0.0188 -0.6617 10492TIP3 H188050 10.019 4.841 9.159 -0.0159 -1.6105 -0.7165 10492TIP3 H288051 10.110 4.828 9.039 0.9809 3.1702 -0.7102 10493TIP3 OH288052 10.929 10.814 12.251 0.2659 0.1336 -0.1992 10493TIP3 H188053 10.915 10.837 12.159 -0.3137 1.5198 0.2097 10493TIP3 H288054 10.995 10.876 12.282 -1.0640 1.1078 0.8403 10494TIP3 OH288055 5.979 3.010 1.331 -0.9280 -0.1983 0.1807 10494TIP3 H188056 5.911 3.062 1.375 -0.4914 -1.4956 2.5596 10494TIP3 H288057 6.005 2.946 1.396 0.7573 -1.4137 -1.6000 10495TIP3 OH288058 5.006 8.348 2.760 -0.7713 0.0213 0.0591 10495TIP3 H188059 5.078 8.411 2.766 -1.0372 0.3418 -0.1453 10495TIP3 H288060 4.945 8.376 2.828 -0.6504 -0.3204 0.3109 10496TIP3 OH288061 11.344 4.936 11.789 -0.3536 0.7972 0.1256 10496TIP3 H188062 11.263 4.886 11.790 0.8328 -1.2303 0.0436 10496TIP3 H288063 11.396 4.898 11.719 1.0246 1.4656 0.7304 10497TIP3 OH288064 1.496 1.320 11.173 -0.1327 -0.3465 0.2443 10497TIP3 H188065 1.534 1.356 11.254 2.2762 0.8955 -1.2859 10497TIP3 H288066 1.568 1.272 11.132 -1.2881 -0.9822 -1.1320 10498TIP3 OH288067 4.550 0.105 11.884 -0.1455 -0.7654 -0.0747 10498TIP3 H188068 4.510 0.159 11.815 2.0428 0.7907 -0.2112 10498TIP3 H288069 4.593 0.034 11.837 -1.3366 -1.5604 -0.0263 10499TIP3 OH288070 2.719 8.086 12.683 0.2598 -0.4064 -0.6059 10499TIP3 H188071 2.730 7.995 12.712 1.5255 0.2455 1.1545 10499TIP3 H288072 2.747 8.085 12.592 0.8827 -1.6728 -0.4364 10500TIP3 OH288073 9.376 10.561 12.428 -0.3172 -0.0303 -0.3021 10500TIP3 H188074 9.380 10.538 12.335 0.2900 -1.3952 0.0288 10500TIP3 H288075 9.437 10.500 12.470 -0.6224 0.5292 1.0013 10501TIP3 OH288076 3.226 3.165 9.717 -0.2239 -0.2216 -0.2312 10501TIP3 H188077 3.319 3.180 9.737 -0.7116 -0.2594 2.4440 10501TIP3 H288078 3.194 3.114 9.791 -2.9077 1.7365 0.0946 10502TIP3 OH288079 1.013 2.065 11.881 -0.7186 -0.3955 -0.6699 10502TIP3 H188080 1.065 2.070 11.801 -0.0762 -1.0573 -0.3110 10502TIP3 H288081 0.935 2.015 11.857 -1.0554 0.3470 -1.1425 10503TIP3 OH288082 8.435 3.912 11.403 0.0571 0.0075 0.3415 10503TIP3 H188083 8.490 3.895 11.327 -0.9171 -1.1430 -0.1362 10503TIP3 H288084 8.475 3.860 11.473 -0.2901 -0.6740 0.0445 10504TIP3 OH288085 2.212 7.531 12.952 -0.0803 -0.0395 0.4341 10504TIP3 H188086 2.220 7.610 13.005 1.8613 0.3228 -0.3314 10504TIP3 H288087 2.280 7.539 12.885 1.5173 -3.2160 1.4643 10505TIP3 OH288088 4.540 8.138 2.385 -0.0130 0.8226 -0.1120 10505TIP3 H188089 4.545 8.229 2.413 0.5845 0.0437 2.5588 10505TIP3 H288090 4.579 8.088 2.457 -0.2757 -1.5561 -1.5051 10506TIP3 OH288091 8.983 8.309 12.058 0.3950 -0.2844 0.5227 10506TIP3 H188092 9.031 8.392 12.059 -1.4380 0.9415 -1.9207 10506TIP3 H288093 8.913 8.321 12.122 0.6685 -0.3317 0.8362 10507TIP3 OH288094 7.408 6.863 10.543 0.3465 -0.0775 0.5809 10507TIP3 H188095 7.429 6.944 10.590 -0.4461 -0.3045 1.3514 10507TIP3 H288096 7.330 6.885 10.493 0.1541 -0.3593 0.7602 10508TIP3 OH288097 6.069 9.790 1.775 0.8721 0.1124 -0.2006 10508TIP3 H188098 6.116 9.874 1.774 0.7482 0.2759 2.3299 10508TIP3 H288099 5.986 9.809 1.730 0.0532 1.9228 1.8977 10509TIP3 OH288100 2.831 6.673 3.468 -0.5611 -0.1310 0.3293 10509TIP3 H188101 2.759 6.715 3.421 -1.7089 -0.5146 1.6708 10509TIP3 H288102 2.826 6.710 3.556 1.8059 0.9060 0.0838 10510TIP3 OH288103 7.219 8.448 8.679 0.2175 -0.1090 -0.2691 10510TIP3 H188104 7.125 8.468 8.676 -0.1115 -1.5930 -0.3140 10510TIP3 H288105 7.233 8.388 8.606 1.3774 0.7274 -0.7641 10511TIP3 OH288106 3.004 2.168 8.847 -0.1736 0.2761 -0.5332 10511TIP3 H188107 3.016 2.074 8.835 0.0917 0.1683 0.4567 10511TIP3 H288108 2.979 2.178 8.938 2.3884 1.3447 0.1668 10512TIP3 OH288109 2.712 2.185 8.086 -0.6461 -0.5540 0.4946 10512TIP3 H188110 2.653 2.175 8.011 0.1942 0.3695 -0.3219 10512TIP3 H288111 2.655 2.186 8.162 -1.4975 -1.9168 -0.0816 10513TIP3 OH288112 2.278 9.050 0.647 0.4343 -0.5734 -0.3533 10513TIP3 H188113 2.199 9.006 0.618 0.5245 -0.9949 0.0399 10513TIP3 H288114 2.249 9.106 0.719 0.5751 -1.0672 0.0862 10514TIP3 OH288115 11.324 2.526 2.923 0.5976 0.7451 0.3872 10514TIP3 H188116 11.276 2.562 2.849 0.0777 -0.1223 0.2919 10514TIP3 H288117 11.261 2.525 2.995 0.8958 0.9202 0.6570 10515TIP3 OH288118 10.112 11.537 10.822 0.5193 -0.1897 0.2366 10515TIP3 H188119 10.058 11.470 10.864 -0.4157 -0.3221 -1.1079 10515TIP3 H288120 10.057 11.616 10.824 0.9571 0.1194 0.3431 10516TIP3 OH288121 10.293 2.296 3.208 0.6869 0.1525 -0.4397 10516TIP3 H188122 10.313 2.350 3.285 1.1361 -0.2484 -0.2628 10516TIP3 H288123 10.251 2.355 3.147 -1.4693 0.0537 0.8560 10517TIP3 OH288124 9.597 4.903 9.336 0.3328 -0.0764 0.4103 10517TIP3 H188125 9.682 4.864 9.318 -0.2243 -1.7335 1.2359 10517TIP3 H288126 9.616 4.974 9.397 1.3120 0.7691 -0.8193 10518TIP3 OH288127 10.404 8.165 0.030 0.0012 -0.1014 0.2220 10518TIP3 H188128 10.408 8.106 0.105 -1.9170 0.7679 1.0739 10518TIP3 H288129 10.382 8.108 -0.044 1.5876 -0.9193 0.3389 10519TIP3 OH288130 10.342 6.408 1.223 -0.0806 -0.2288 -1.1022 10519TIP3 H188131 10.403 6.437 1.290 -0.2366 -1.3591 -0.4426 10519TIP3 H288132 10.268 6.468 1.229 0.9089 1.1317 -1.8783 10520TIP3 OH288133 6.367 6.008 4.636 -0.4799 0.0745 -0.1767 10520TIP3 H188134 6.349 5.992 4.543 0.2354 1.2979 -0.5603 10520TIP3 H288135 6.411 6.093 4.637 -0.3761 0.0305 1.2836 10521TIP3 OH288136 10.144 1.260 11.137 -0.0043 0.6496 -0.2374 10521TIP3 H188137 10.140 1.322 11.210 -0.2352 -1.1829 1.3866 10521TIP3 H288138 10.067 1.281 11.084 0.4842 2.3859 -0.3084 10522TIP3 OH288139 10.329 11.795 10.600 -0.0121 0.6283 0.3398 10522TIP3 H188140 10.267 11.732 10.563 0.7950 1.0550 -1.9284 10522TIP3 H288141 10.388 11.743 10.654 -0.3056 -0.3275 -0.2363 10523TIP3 OH288142 8.975 10.906 10.655 -0.7479 0.2387 -0.2317 10523TIP3 H188143 8.997 10.984 10.708 1.0991 -1.0320 1.0025 10523TIP3 H288144 9.035 10.911 10.580 -0.6561 0.0442 -0.1710 10524TIP3 OH288145 4.065 3.632 11.345 -0.0105 0.1919 0.1441 10524TIP3 H188146 3.972 3.628 11.367 0.0539 -0.8842 0.2546 10524TIP3 H288147 4.101 3.550 11.379 0.4657 -0.6842 -2.3144 10525TIP3 OH288148 0.119 6.666 2.110 -0.1905 0.3705 0.3199 10525TIP3 H188149 0.104 6.590 2.054 -0.1167 0.5169 0.1046 10525TIP3 H288150 0.059 6.652 2.184 -0.8526 0.5635 -0.1657 10526TIP3 OH288151 5.353 6.482 1.899 0.3628 -0.3033 -0.2481 10526TIP3 H188152 5.380 6.574 1.902 -3.4285 1.0198 -1.4891 10526TIP3 H288153 5.339 6.459 1.991 0.1504 0.7495 -0.0029 10527TIP3 OH288154 6.608 9.932 9.330 0.0987 -0.2851 -0.0317 10527TIP3 H188155 6.649 9.939 9.416 -0.8016 -0.5478 0.4379 10527TIP3 H288156 6.515 9.916 9.349 0.1713 -2.2631 -1.0093 10528TIP3 OH288157 8.269 6.643 13.119 -0.0219 0.8303 -0.4129 10528TIP3 H188158 8.193 6.674 13.170 -1.6439 -1.5851 -1.1827 10528TIP3 H288159 8.237 6.640 13.029 0.1562 -2.3217 -0.4830 10529TIP3 OH288160 8.101 5.768 9.573 -0.0754 0.3821 0.8221 10529TIP3 H188161 8.136 5.790 9.660 -0.6542 -0.1359 1.1912 10529TIP3 H288162 8.080 5.852 9.534 0.4842 0.6376 1.0576 10530TIP3 OH288163 1.179 6.676 1.703 -0.3745 0.0878 0.0540 10530TIP3 H188164 1.126 6.703 1.628 1.3294 -0.2909 -1.3442 10530TIP3 H288165 1.197 6.583 1.688 -3.2910 -1.1877 3.0466 10531TIP3 OH288166 5.121 11.528 11.632 0.0394 -0.3482 0.1101 10531TIP3 H188167 5.087 11.491 11.550 -0.4338 -0.3919 0.3219 10531TIP3 H288168 5.043 11.537 11.687 0.5625 -1.8874 1.1732 10532TIP3 OH288169 2.272 10.646 12.029 0.1752 0.1945 0.4740 10532TIP3 H188170 2.301 10.572 12.083 -0.2907 -0.9856 -0.8378 10532TIP3 H288171 2.302 10.723 12.077 0.8316 -0.8357 1.8022 10533TIP3 OH288172 1.169 0.841 12.208 -0.1507 0.4318 0.2889 10533TIP3 H188173 1.081 0.862 12.240 0.4600 2.5266 0.7175 10533TIP3 H288174 1.203 0.778 12.272 -1.0797 0.1237 0.4920 10534TIP3 OH288175 1.423 0.515 11.518 0.3071 0.0991 0.0109 10534TIP3 H188176 1.383 0.570 11.451 -1.1809 -0.2284 0.5808 10534TIP3 H288177 1.412 0.564 11.599 0.0881 -0.4650 0.3330 10535TIP3 OH288178 4.140 3.004 2.726 0.3420 0.2575 -0.0542 10535TIP3 H188179 4.167 3.028 2.637 -1.6415 1.4718 -0.3908 10535TIP3 H288180 4.090 2.923 2.715 0.0139 0.4599 -0.0766 10536TIP3 OH288181 0.536 6.022 11.446 0.0902 -0.0413 0.3425 10536TIP3 H188182 0.457 6.076 11.444 1.9436 2.8818 -0.3240 10536TIP3 H288183 0.576 6.035 11.360 2.0705 -0.1111 1.1967 10537TIP3 OH288184 5.620 5.906 9.006 -0.1654 -0.0454 -0.3339 10537TIP3 H188185 5.582 5.939 8.924 -0.0791 -0.0749 -0.3862 10537TIP3 H288186 5.614 5.810 8.998 -1.8982 -0.0438 0.5117 10538TIP3 OH288187 10.807 9.445 0.711 0.1381 -0.3689 -0.0361 10538TIP3 H188188 10.797 9.432 0.805 1.2257 0.0580 0.1460 10538TIP3 H288189 10.718 9.461 0.680 -0.0800 0.8048 1.1278 10539TIP3 OH288190 10.078 0.321 3.122 0.5931 0.0853 -0.4714 10539TIP3 H188191 10.155 0.280 3.085 0.5049 0.1473 -0.7255 10539TIP3 H288192 10.111 0.397 3.170 0.7377 -0.1753 -0.1548 10540TIP3 OH288193 3.764 7.966 1.906 0.3469 -0.4478 -0.6134 10540TIP3 H188194 3.719 7.899 1.958 -0.2944 0.8647 0.5719 10540TIP3 H288195 3.695 8.004 1.852 0.1866 0.9061 0.5017 10541TIP3 OH288196 0.436 3.731 2.314 -0.1905 -0.4179 -0.1105 10541TIP3 H188197 0.452 3.825 2.316 -4.3393 0.4691 0.4576 10541TIP3 H288198 0.470 3.699 2.398 1.9546 0.3432 -0.6274 10542TIP3 OH288199 5.662 11.245 4.489 0.1463 0.3226 0.0588 10542TIP3 H188200 5.607 11.212 4.560 1.4703 -0.2914 0.8360 10542TIP3 H288201 5.687 11.334 4.517 0.2936 0.2554 0.1399 10543TIP3 OH288202 8.598 4.436 11.079 0.2555 0.0320 0.3125 10543TIP3 H188203 8.606 4.509 11.017 0.2345 -0.7541 -0.6453 10543TIP3 H288204 8.686 4.423 11.112 0.5800 -0.4724 -0.6841 10544TIP3 OH288205 4.318 11.251 4.435 -0.0670 0.0172 0.7919 10544TIP3 H188206 4.314 11.345 4.419 0.4456 -0.1242 -0.2095 10544TIP3 H288207 4.226 11.223 4.432 -0.1723 0.3836 0.4541 10545TIP3 OH288208 11.194 11.738 4.831 -0.0312 -0.0733 0.2177 10545TIP3 H188209 11.175 11.679 4.904 -0.5003 0.7395 0.7647 10545TIP3 H288210 11.203 11.824 4.871 -0.7548 0.4610 -0.7293 10546TIP3 OH288211 4.221 7.394 3.651 -0.4546 -0.4573 0.1042 10546TIP3 H188212 4.131 7.392 3.619 0.2239 -1.1613 -1.8822 10546TIP3 H288213 4.270 7.341 3.589 1.5173 0.6761 0.6026 10547TIP3 OH288214 5.253 8.853 0.051 0.3327 -0.0303 -0.1249 10547TIP3 H188215 5.197 8.898 -0.011 0.0742 0.2431 0.2980 10547TIP3 H288216 5.335 8.838 0.004 0.8955 2.0033 0.1165 10548TIP3 OH288217 2.057 0.420 11.323 0.4171 0.2068 0.3583 10548TIP3 H188218 2.049 0.351 11.389 -0.2301 1.6410 1.8799 10548TIP3 H288219 2.126 0.477 11.358 -0.8662 1.7110 0.5306 10549TIP3 OH288220 0.886 3.004 1.863 -0.1043 -0.3467 -0.1719 10549TIP3 H188221 0.843 3.079 1.823 -2.5593 -1.8278 -0.5820 10549TIP3 H288222 0.959 2.983 1.806 -0.9794 0.1592 -1.5111 10550TIP3 OH288223 5.282 8.708 10.866 -0.3929 0.0953 0.0449 10550TIP3 H188224 5.357 8.764 10.886 -0.7026 0.5007 0.0731 10550TIP3 H288225 5.287 8.638 10.931 -1.2578 1.2820 1.4452 10551TIP3 OH288226 10.518 5.017 9.269 -1.1064 -0.3909 0.3234 10551TIP3 H188227 10.477 5.041 9.186 -1.8005 0.2795 0.8468 10551TIP3 H288228 10.591 5.079 9.278 -0.7854 -0.7239 0.0254 10552TIP3 OH288229 0.853 3.870 4.446 -0.1248 -0.1283 0.3305 10552TIP3 H188230 0.769 3.825 4.450 -0.3379 0.0168 -1.7525 10552TIP3 H288231 0.832 3.962 4.463 -0.4827 -0.0142 -0.6666 10553TIP3 OH288232 11.084 4.738 1.319 0.5790 -0.2142 0.0555 10553TIP3 H188233 11.170 4.730 1.359 0.3203 -0.6435 0.5415 10553TIP3 H288234 11.032 4.667 1.359 -0.6381 1.3753 1.4802 10554TIP3 OH288235 11.182 6.905 8.625 0.3549 0.7506 0.6839 10554TIP3 H188236 11.204 6.967 8.555 1.3484 -0.3447 -0.0171 10554TIP3 H288237 11.242 6.832 8.611 -1.5571 -0.9097 0.7715 10555TIP3 OH288238 7.596 8.912 0.362 -0.0307 0.2623 0.0796 10555TIP3 H188239 7.579 8.996 0.318 0.8593 -0.3988 -1.6364 10555TIP3 H288240 7.673 8.928 0.416 -1.0146 1.0378 1.3061 10556TIP3 OH288241 4.634 5.201 9.810 -0.1269 0.6936 -0.3398 10556TIP3 H188242 4.566 5.154 9.761 -0.0060 1.6652 -1.4617 10556TIP3 H288243 4.713 5.193 9.756 0.8870 -0.9539 1.2287 10557TIP3 OH288244 11.573 0.759 0.861 0.5059 0.5339 -0.4064 10557TIP3 H188245 11.637 0.822 0.894 0.2374 0.1951 0.7877 10557TIP3 H288246 11.552 0.704 0.936 -0.0387 -0.3358 -1.1757 10558TIP3 OH288247 7.604 5.702 4.010 0.0748 -0.1102 0.5983 10558TIP3 H188248 7.685 5.753 4.016 -0.1986 0.2640 1.2346 10558TIP3 H288249 7.622 5.635 3.944 1.6789 -1.4280 2.2612 10559TIP3 OH288250 9.191 2.652 12.899 -0.5168 0.0751 -0.4684 10559TIP3 H188251 9.251 2.724 12.884 -0.0898 -0.1238 0.2386 10559TIP3 H288252 9.142 2.644 12.817 1.0119 -0.3154 -1.3788 10560TIP3 OH288253 7.997 9.791 12.084 -0.5662 0.0905 -0.0242 10560TIP3 H188254 8.025 9.791 11.992 -0.2329 0.2141 0.0755 10560TIP3 H288255 7.910 9.750 12.083 -0.9027 0.8012 -0.4957 10561TIP3 OH288256 1.695 10.960 10.896 -0.3627 0.1615 0.2821 10561TIP3 H188257 1.739 10.886 10.855 1.0027 1.2780 -0.3552 10561TIP3 H288258 1.603 10.934 10.900 -0.3233 -0.6147 -2.1629 10562TIP3 OH288259 2.619 9.523 1.168 -0.9327 0.7164 0.2725 10562TIP3 H188260 2.693 9.580 1.147 -0.3298 -0.0089 0.3848 10562TIP3 H288261 2.640 9.487 1.254 -1.7148 0.9856 0.5758 10563TIP3 OH288262 7.969 0.139 2.075 -0.2950 -0.0332 -0.1685 10563TIP3 H188263 7.930 0.124 2.161 0.1974 -0.1435 0.0378 10563TIP3 H288264 7.906 0.196 2.030 -1.3336 -1.2615 -0.3332 10564TIP3 OH288265 1.232 4.594 3.521 -0.1412 0.5308 0.8841 10564TIP3 H188266 1.150 4.545 3.515 0.2527 -0.0719 0.3065 10564TIP3 H288267 1.213 4.664 3.585 -0.8647 -0.0548 1.3361 10565TIP3 OH288268 1.657 5.152 9.617 0.1431 0.7311 0.6270 10565TIP3 H188269 1.736 5.175 9.569 -0.1117 0.4423 0.0571 10565TIP3 H288270 1.663 5.058 9.630 0.4816 0.8878 1.6700 10566TIP3 OH288271 2.150 4.798 5.365 -0.5134 0.0562 0.0927 10566TIP3 H188272 2.140 4.703 5.365 1.0154 -0.1356 0.3512 10566TIP3 H288273 2.088 4.829 5.431 -1.4433 -0.6972 -0.4071 10567TIP3 OH288274 10.298 6.762 11.134 -0.1175 0.0481 -0.3079 10567TIP3 H188275 10.223 6.751 11.076 0.5522 -1.0706 -1.0057 10567TIP3 H288276 10.282 6.701 11.207 1.0864 -1.8551 -1.5367 10568TIP3 OH288277 2.609 6.409 2.659 -0.6272 -0.3203 -0.1083 10568TIP3 H188278 2.698 6.431 2.688 -0.7918 1.0322 -0.5687 10568TIP3 H288279 2.603 6.314 2.672 0.9341 -0.4649 -0.2240 10569TIP3 OH288280 9.155 3.421 0.966 -0.0491 -0.1128 -0.6508 10569TIP3 H188281 9.229 3.445 0.910 0.8866 2.9119 1.6077 10569TIP3 H288282 9.109 3.503 0.981 -0.7517 -0.9169 2.2256 10570TIP3 OH288283 3.611 7.092 11.343 0.1981 0.5564 0.2654 10570TIP3 H188284 3.700 7.090 11.379 -0.2242 1.1242 1.4024 10570TIP3 H288285 3.612 7.163 11.279 1.1475 -0.9115 -1.4200 10571TIP3 OH288286 9.847 1.650 2.261 0.0745 -0.1540 0.0146 10571TIP3 H188287 9.817 1.738 2.235 -1.4480 -0.3240 1.0428 10571TIP3 H288288 9.942 1.658 2.268 -0.1433 1.8659 1.6089 10572TIP3 OH288289 8.857 3.022 12.577 -0.6405 0.1924 0.1560 10572TIP3 H188290 8.831 2.946 12.629 0.1812 -0.8583 -0.8978 10572TIP3 H288291 8.777 3.072 12.566 -0.8307 0.4943 2.4479 10573TIP3 OH288292 5.428 2.886 12.116 -0.1480 -0.0235 -0.0068 10573TIP3 H188293 5.502 2.857 12.062 0.2870 -0.9484 1.0486 10573TIP3 H288294 5.464 2.957 12.170 0.8653 -2.2798 2.5318 10574TIP3 OH288295 9.901 11.113 9.348 -0.3236 -0.5520 0.1648 10574TIP3 H188296 9.897 11.041 9.285 1.1169 -1.3375 0.9248 10574TIP3 H288297 9.861 11.078 9.427 -0.0379 -0.3539 0.3986 10575TIP3 OH288298 8.141 11.546 10.479 -0.4762 0.0580 -0.8078 10575TIP3 H188299 8.077 11.595 10.426 -1.0160 -0.1018 -0.3199 10575TIP3 H288300 8.162 11.605 10.551 -4.4928 -1.8725 2.3435 10576TIP3 OH288301 1.749 1.891 12.113 0.3655 -0.4682 0.4052 10576TIP3 H188302 1.773 1.891 12.021 -0.7705 0.1829 0.0915 10576TIP3 H288303 1.717 1.802 12.130 1.8199 -0.9965 0.5390 10577TIP3 OH288304 6.206 2.982 9.758 0.1085 0.0697 0.0338 10577TIP3 H188305 6.121 3.024 9.772 0.3846 0.5976 0.1507 10577TIP3 H288306 6.219 2.928 9.836 0.1221 0.4115 0.2727 10578TIP3 OH288307 10.300 10.940 11.088 0.3146 0.1685 -0.1415 10578TIP3 H188308 10.386 10.959 11.124 -0.6199 2.5732 1.1046 10578TIP3 H288309 10.291 11.001 11.014 -1.1623 1.8005 1.2721 10579TIP3 OH288310 11.425 2.433 12.722 -0.0408 -0.3761 -0.4063 10579TIP3 H188311 11.358 2.428 12.791 -0.5413 -2.8888 -0.9777 10579TIP3 H288312 11.498 2.480 12.762 0.7322 -3.8448 2.8651 10580TIP3 OH288313 11.741 7.712 12.467 -0.1891 -0.1251 0.1197 10580TIP3 H188314 11.816 7.669 12.424 1.1683 0.6362 1.6061 10580TIP3 H288315 11.760 7.704 12.561 -1.2806 1.3386 0.4978 10581TIP3 OH288316 5.420 2.182 4.426 -0.2537 0.0937 0.2106 10581TIP3 H188317 5.461 2.232 4.356 -0.3107 2.3147 1.6496 10581TIP3 H288318 5.326 2.191 4.411 -0.3025 -2.0757 -1.1276 10582TIP3 OH288319 10.364 11.752 1.566 0.5790 0.5859 0.2559 10582TIP3 H188320 10.313 11.722 1.641 0.8473 -0.7104 -0.0549 10582TIP3 H288321 10.311 11.821 1.526 -0.8206 -0.5282 0.1065 10583TIP3 OH288322 0.955 2.231 11.510 -0.2146 0.1084 -0.1352 10583TIP3 H188323 0.884 2.200 11.566 -1.0826 -0.3477 -1.4253 10583TIP3 H288324 0.936 2.323 11.496 -1.1748 -0.2343 -1.2956 10584TIP3 OH288325 9.816 3.728 1.375 -0.1169 -0.2648 0.5312 10584TIP3 H188326 9.776 3.732 1.462 0.5788 -1.6490 0.9505 10584TIP3 H288327 9.747 3.695 1.318 0.0539 -1.5951 1.0398 10585TIP3 OH288328 5.705 1.149 10.797 0.2708 0.2830 0.0371 10585TIP3 H188329 5.704 1.213 10.726 1.2251 -0.6210 -0.8378 10585TIP3 H288330 5.621 1.103 10.789 -0.0677 0.8705 0.1579 10586TIP3 OH288331 11.557 7.374 8.486 -0.2170 -0.5480 0.4136 10586TIP3 H188332 11.546 7.400 8.394 -2.2995 -0.6918 0.5789 10586TIP3 H288333 11.583 7.454 8.530 -2.9280 0.5210 0.2791 10587TIP3 OH288334 8.901 9.619 1.341 -0.6535 -0.3163 -0.0391 10587TIP3 H188335 8.973 9.557 1.348 -1.1418 -0.8345 0.5269 10587TIP3 H288336 8.822 9.565 1.349 -1.0941 0.3121 -0.0691 10588TIP3 OH288337 3.806 0.757 12.509 0.1479 -0.1720 -0.0945 10588TIP3 H188338 3.747 0.798 12.571 0.5599 -0.0536 0.2240 10588TIP3 H288339 3.891 0.797 12.526 0.6320 -1.3810 0.4416 10589TIP3 OH288340 6.992 8.890 0.625 0.6817 0.5381 0.1677 10589TIP3 H188341 6.948 8.949 0.686 -0.6482 -0.7918 0.5559 10589TIP3 H288342 7.066 8.855 0.675 -1.1078 -1.5157 1.6050 10590TIP3 OH288343 4.456 6.238 12.186 -0.1663 0.0424 0.0598 10590TIP3 H188344 4.510 6.288 12.248 0.0223 0.3266 -0.3277 10590TIP3 H288345 4.370 6.233 12.227 0.2359 -0.7026 0.8436 10591TIP3 OH288346 11.029 6.499 12.598 -0.0337 0.0524 0.1650 10591TIP3 H188347 11.076 6.580 12.580 -0.6808 0.0023 -2.0685 10591TIP3 H288348 10.937 6.521 12.580 -0.3699 -0.8707 0.6927 10592TIP3 OH288349 0.362 0.990 3.732 -0.2367 -0.3728 0.6692 10592TIP3 H188350 0.345 1.046 3.657 -0.9318 0.9385 1.7594 10592TIP3 H288351 0.458 0.990 3.740 -0.1474 -0.6160 -0.2587 10593TIP3 OH288352 6.696 5.540 1.190 0.2379 -0.7311 -0.2350 10593TIP3 H188353 6.641 5.619 1.191 0.4997 -0.5435 0.6231 10593TIP3 H288354 6.783 5.572 1.166 0.4675 -0.6552 0.6519 10594TIP3 OH288355 5.893 5.156 3.789 -0.4042 0.0705 -0.0738 10594TIP3 H188356 5.889 5.182 3.881 1.6432 0.0162 0.0831 10594TIP3 H288357 5.804 5.167 3.756 -0.9506 1.0802 1.6439 10595TIP3 OH288358 0.071 6.435 1.716 0.1636 0.3524 0.0172 10595TIP3 H188359 0.075 6.451 1.810 0.7764 -0.8750 0.2162 10595TIP3 H288360 -0.023 6.423 1.698 0.2082 -1.7375 0.9126 10596TIP3 OH288361 4.188 2.551 9.669 0.4928 0.5575 0.3157 10596TIP3 H188362 4.211 2.467 9.630 1.0755 0.3545 1.0594 10596TIP3 H288363 4.095 2.562 9.650 0.7743 0.5055 -1.1599 10597TIP3 OH288364 2.835 8.222 11.047 -0.0426 -0.0589 -0.7837 10597TIP3 H188365 2.924 8.243 11.019 -0.5211 0.6039 -1.9233 10597TIP3 H288366 2.823 8.270 11.129 0.8045 -0.5425 -0.3757 10598TIP3 OH288367 11.211 6.288 1.387 0.1803 -0.2433 0.7575 10598TIP3 H188368 11.147 6.340 1.436 -0.0275 -0.2644 0.5093 10598TIP3 H288369 11.289 6.289 1.442 0.8706 2.0214 -0.1399 10599TIP3 OH288370 8.073 5.451 3.544 -0.4389 0.3681 0.5238 10599TIP3 H188371 8.066 5.540 3.578 0.4992 0.7240 -0.1822 10599TIP3 H288372 8.108 5.400 3.617 0.9499 0.9940 0.3213 10600TIP3 OH288373 5.092 1.034 13.133 -0.7036 -0.0816 0.4897 10600TIP3 H188374 5.107 0.960 13.191 -0.1408 -1.6644 -1.5431 10600TIP3 H288375 5.166 1.092 13.148 -0.7653 -0.2674 1.5977 10601TIP3 OH288376 4.801 2.182 3.059 -0.7684 -0.6686 -0.5499 10601TIP3 H188377 4.876 2.149 3.009 0.0343 0.9902 -0.5321 10601TIP3 H288378 4.751 2.104 3.082 0.9714 -1.8374 -0.5379 10602TIP3 OH288379 10.758 7.686 7.664 -0.7616 0.3609 0.4355 10602TIP3 H188380 10.758 7.591 7.663 1.3477 0.3029 0.5588 10602TIP3 H288381 10.722 7.711 7.579 2.6343 -0.7144 -1.5366 10603TIP3 OH288382 2.042 9.469 1.968 0.0863 0.1262 0.1166 10603TIP3 H188383 2.119 9.414 1.955 1.0033 1.1413 1.0670 10603TIP3 H288384 2.075 9.548 2.011 -1.5677 0.3127 1.1558 10604TIP3 OH288385 6.505 1.005 8.510 0.3063 0.2970 0.5310 10604TIP3 H188386 6.447 0.949 8.459 -0.6946 0.5453 1.3744 10604TIP3 H288387 6.506 1.089 8.463 -0.9806 0.6747 1.1351 10605TIP3 OH288388 4.568 9.544 11.702 0.3845 -0.1390 0.0139 10605TIP3 H188389 4.597 9.509 11.618 0.3699 0.1788 -0.1238 10605TIP3 H288390 4.607 9.631 11.707 -0.9131 0.4813 -0.3851 10606TIP3 OH288391 1.299 7.316 12.736 -0.1060 0.3766 -0.6084 10606TIP3 H188392 1.271 7.280 12.652 0.1719 -0.7488 -0.2337 10606TIP3 H288393 1.374 7.372 12.715 0.3328 -0.3667 -1.0496 10607TIP3 OH288394 9.723 8.814 8.587 0.7960 0.1516 -0.5839 10607TIP3 H188395 9.641 8.855 8.559 -0.6662 -2.0784 0.1684 10607TIP3 H288396 9.699 8.760 8.662 3.0536 -0.2886 -0.0876 10608TIP3 OH288397 3.777 2.972 3.579 0.0117 0.0399 0.2290 10608TIP3 H188398 3.720 2.914 3.630 -0.1775 -1.0163 -1.0922 10608TIP3 H288399 3.717 3.019 3.521 0.3381 0.1663 -0.0096 10609TIP3 OH288400 6.439 11.346 11.734 0.3501 -0.0496 -0.4430 10609TIP3 H188401 6.431 11.441 11.741 1.5877 0.0491 -0.0493 10609TIP3 H288402 6.471 11.319 11.820 -2.9187 -1.2318 0.5573 10610TIP3 OH288403 4.215 8.383 2.565 -0.5178 0.4344 0.0291 10610TIP3 H188404 4.255 8.320 2.624 1.6884 3.0122 1.5025 10610TIP3 H288405 4.258 8.368 2.481 -0.5603 -0.4480 0.1522 10611TIP3 OH288406 4.258 2.305 10.253 -0.0734 -0.4817 0.3651 10611TIP3 H188407 4.314 2.381 10.262 -0.3190 -0.1383 -0.8336 10611TIP3 H288408 4.233 2.304 10.161 -0.7192 -1.5572 0.5296 10612TIP3 OH288409 0.957 0.029 1.662 0.2936 -0.1309 -0.1048 10612TIP3 H188410 1.039 0.040 1.616 0.1734 -0.9570 -0.5393 10612TIP3 H288411 0.981 0.031 1.755 1.3254 -3.5120 -0.1669 10613TIP3 OH288412 8.580 8.357 3.087 0.5927 -0.4028 -0.4551 10613TIP3 H188413 8.587 8.373 3.181 0.4791 0.7912 -0.6297 10613TIP3 H288414 8.488 8.373 3.067 0.6848 -0.3191 -0.8174 10614TIP3 OH288415 7.319 7.527 0.158 0.5461 0.2184 -0.0604 10614TIP3 H188416 7.249 7.475 0.117 -0.2356 -0.8488 2.4287 10614TIP3 H288417 7.399 7.483 0.131 -0.0042 -1.0917 0.3452 10615TIP3 OH288418 5.307 4.152 1.333 0.8080 -0.2556 -0.1767 10615TIP3 H188419 5.392 4.117 1.305 0.7523 -0.7147 0.2384 10615TIP3 H288420 5.251 4.142 1.256 0.5243 -1.9491 0.2185 10616TIP3 OH288421 9.482 2.497 12.122 -0.0581 0.0479 -0.1770 10616TIP3 H188422 9.411 2.436 12.107 -0.9044 0.7718 0.7228 10616TIP3 H288423 9.480 2.556 12.047 1.1280 -1.3178 -1.3411 10617TIP3 OH288424 2.121 1.395 0.586 -0.3699 -0.1285 0.0877 10617TIP3 H188425 2.083 1.483 0.583 -1.9199 -0.6984 1.6904 10617TIP3 H288426 2.055 1.341 0.630 0.8037 -1.9762 -0.2988 10618TIP3 OH288427 9.365 11.259 0.154 0.5644 0.3723 0.3840 10618TIP3 H188428 9.407 11.242 0.238 0.0202 0.4823 0.6844 10618TIP3 H288429 9.278 11.221 0.162 1.0449 -1.0740 -0.7127 10619TIP3 OH288430 0.674 3.140 3.164 0.2085 0.2034 0.1331 10619TIP3 H188431 0.671 3.222 3.114 1.2394 1.1731 1.5661 10619TIP3 H288432 0.750 3.094 3.130 -0.7766 -0.5353 -1.1647 10620TIP3 OH288433 5.938 2.756 12.918 0.3870 -0.4248 -0.4148 10620TIP3 H188434 6.021 2.769 12.964 0.3252 -0.1983 -0.3695 10620TIP3 H288435 5.872 2.754 12.988 0.1405 1.1402 -0.5658 10621TIP3 OH288436 2.723 3.230 0.735 0.4727 -0.4111 0.2887 10621TIP3 H188437 2.666 3.188 0.670 1.3444 0.2647 -0.9560 10621TIP3 H288438 2.772 3.295 0.685 1.7577 -0.4204 1.4907 10622TIP3 OH288439 11.645 1.454 1.960 -0.0031 0.0193 0.2166 10622TIP3 H188440 11.635 1.443 2.055 -0.5064 0.2413 0.1924 10622TIP3 H288441 11.625 1.546 1.944 -1.1896 -0.2899 -0.2566 10623TIP3 OH288442 2.710 8.897 1.937 -0.2018 -0.0826 -0.1594 10623TIP3 H188443 2.645 8.850 1.884 -0.0467 0.9802 -1.3616 10623TIP3 H288444 2.761 8.947 1.873 -0.4080 1.7658 1.0448 10624TIP3 OH288445 4.657 9.473 0.073 0.6009 0.3965 -0.0616 10624TIP3 H188446 4.721 9.455 0.004 2.2698 3.0185 0.6849 10624TIP3 H288447 4.606 9.546 0.040 -0.2706 0.0334 0.4605 10625TIP3 OH288448 0.772 7.585 12.553 0.2105 0.4805 0.0007 10625TIP3 H188449 0.740 7.603 12.464 -1.4188 -0.8529 0.2638 10625TIP3 H288450 0.747 7.663 12.603 2.4039 1.8913 -0.9304 10626TIP3 OH288451 11.231 0.289 3.314 -0.4074 -0.5722 0.3497 10626TIP3 H188452 11.251 0.382 3.330 -1.6118 -0.2671 0.2280 10626TIP3 H288453 11.304 0.257 3.262 0.9506 -0.1867 1.9255 10627TIP3 OH288454 3.160 0.633 11.365 -0.0593 0.2162 0.2617 10627TIP3 H188455 3.140 0.713 11.318 -2.3349 0.8461 2.0968 10627TIP3 H288456 3.181 0.662 11.454 1.4118 -1.0922 0.3851 10628TIP3 OH288457 11.210 5.284 10.917 0.0054 0.2834 -0.4268 10628TIP3 H188458 11.171 5.351 10.861 -1.6976 0.0372 0.3859 10628TIP3 H288459 11.209 5.204 10.864 0.1533 0.4585 -0.6934 10629TIP3 OH288460 8.642 6.609 8.447 0.1950 -0.8841 -0.4252 10629TIP3 H188461 8.721 6.626 8.396 1.0058 1.0246 1.3235 10629TIP3 H288462 8.575 6.662 8.404 1.1026 1.5182 0.9215 10630TIP3 OH288463 4.980 4.087 10.925 0.1387 0.0299 0.2069 10630TIP3 H188464 4.988 4.159 10.987 1.2758 0.4031 -0.3539 10630TIP3 H288465 4.891 4.094 10.891 0.2040 1.0945 0.2424 10631TIP3 OH288466 8.648 4.995 2.216 -0.0531 0.3575 -0.1384 10631TIP3 H188467 8.723 5.038 2.257 0.8281 0.6308 -1.9088 10631TIP3 H288468 8.599 4.956 2.288 2.5385 -1.0186 0.9838 10632TIP3 OH288469 4.188 5.658 11.036 -0.0493 0.0163 -0.0012 10632TIP3 H188470 4.126 5.681 10.967 0.8359 -0.7916 -1.1126 10632TIP3 H288471 4.163 5.569 11.063 1.1428 -0.7183 -1.1425 10633TIP3 OH288472 2.678 2.836 1.464 0.0769 -0.0259 0.1242 10633TIP3 H188473 2.717 2.919 1.492 -1.6694 0.2642 1.9211 10633TIP3 H288474 2.752 2.775 1.461 1.1217 1.1761 0.5084 10634TIP3 OH288475 0.734 6.096 0.880 0.1715 -0.0870 0.6711 10634TIP3 H188476 0.805 6.046 0.841 -0.3537 -0.8259 0.6398 10634TIP3 H288477 0.766 6.122 0.966 1.6973 2.3275 -0.5136 10635TIP3 OH288478 3.284 1.454 1.871 -0.5433 0.3000 -0.5650 10635TIP3 H188479 3.282 1.549 1.866 -2.5832 0.2561 -1.3076 10635TIP3 H288480 3.373 1.431 1.842 -0.2638 1.9334 -1.1115 10636TIP3 OH288481 0.194 1.917 3.641 -0.6496 -0.1099 0.0927 10636TIP3 H188482 0.115 1.951 3.599 -0.4757 -0.8046 -0.8281 10636TIP3 H288483 0.237 1.865 3.573 1.2025 1.1566 0.2136 10637TIP3 OH288484 10.798 2.813 1.875 -0.6143 -0.3736 0.1455 10637TIP3 H188485 10.713 2.836 1.912 -0.1719 1.8374 -0.1029 10637TIP3 H288486 10.843 2.766 1.945 -0.5394 1.9744 1.7589 10638TIP3 OH288487 7.739 4.951 11.218 -0.3320 0.3202 -0.0294 10638TIP3 H188488 7.771 4.864 11.194 -2.6936 -0.8970 0.9342 10638TIP3 H288489 7.754 4.957 11.312 -0.0401 1.0453 -0.1146 10639TIP3 OH288490 7.777 0.875 10.979 -0.3474 1.0011 0.1543 10639TIP3 H188491 7.733 0.824 11.047 -1.5031 2.0476 0.2122 10639TIP3 H288492 7.719 0.870 10.904 1.2175 -0.6844 -1.0364 10640TIP3 OH288493 1.102 6.942 10.602 -0.1412 -0.0436 -0.1815 10640TIP3 H188494 1.190 6.925 10.635 0.3073 -0.5400 -1.5802 10640TIP3 H288495 1.067 7.010 10.661 0.1514 -1.7040 2.0252 10641TIP3 OH288496 2.466 7.497 4.799 0.4417 0.2897 -0.3939 10641TIP3 H188497 2.373 7.503 4.819 0.5758 0.6605 0.1469 10641TIP3 H288498 2.475 7.416 4.748 0.0673 -0.6293 0.9563 10642TIP3 OH288499 5.211 4.549 4.565 0.0244 -0.2443 -0.3042 10642TIP3 H188500 5.119 4.566 4.589 0.1170 0.1535 -0.2181 10642TIP3 H288501 5.233 4.620 4.505 0.3834 -0.1281 -0.0396 10643TIP3 OH288502 1.077 5.584 5.157 -0.2276 -0.0814 0.0873 10643TIP3 H188503 0.989 5.602 5.190 0.4856 0.2221 1.9284 10643TIP3 H288504 1.089 5.648 5.087 -2.3928 -1.8300 -2.0495 10644TIP3 OH288505 7.199 3.983 2.083 -0.2918 0.3437 -0.7772 10644TIP3 H188506 7.215 4.076 2.098 0.3361 0.1038 0.1804 10644TIP3 H288507 7.247 3.962 2.003 1.2010 0.4495 0.0494 10645TIP3 OH288508 1.962 1.596 2.835 0.0309 0.5450 0.0680 10645TIP3 H188509 1.930 1.679 2.869 0.8804 0.6093 0.7327 10645TIP3 H288510 1.990 1.547 2.912 0.3027 -0.0265 -0.3853 10646TIP3 OH288511 9.177 4.143 1.875 0.2418 -0.0275 0.0524 10646TIP3 H188512 9.188 4.170 1.784 -1.0577 -0.6696 -0.3245 10646TIP3 H288513 9.236 4.199 1.924 -0.2308 1.4589 -1.0155 10647TIP3 OH288514 1.702 3.427 4.085 -0.3421 -0.4204 -0.7007 10647TIP3 H188515 1.759 3.504 4.096 0.7112 -1.3951 1.4045 10647TIP3 H288516 1.716 3.399 3.995 0.3102 1.0512 -1.0826 10648TIP3 OH288517 8.881 9.266 4.813 -0.1376 -0.3290 0.6302 10648TIP3 H188518 8.859 9.355 4.840 1.6186 0.8624 -1.5760 10648TIP3 H288519 8.960 9.275 4.760 -0.4228 -3.1069 -0.4464 10649TIP3 OH288520 10.925 7.821 4.205 -0.2108 0.0774 0.9952 10649TIP3 H188521 10.901 7.742 4.156 -1.2395 0.0094 1.5859 10649TIP3 H288522 10.898 7.894 4.149 0.7795 0.0286 0.4300 10650TIP3 OH288523 9.143 1.682 1.192 -0.0328 -0.2996 0.3695 10650TIP3 H188524 9.092 1.762 1.187 -0.5950 -0.7363 -1.7859 10650TIP3 H288525 9.229 1.705 1.157 -0.1672 -0.6084 -0.1695 10651TIP3 OH288526 6.829 1.516 0.295 -0.7314 0.2589 0.1189 10651TIP3 H188527 6.787 1.431 0.307 -0.0358 -0.0008 0.8120 10651TIP3 H288528 6.763 1.580 0.320 -0.9171 -0.1218 0.6143 10652TIP3 OH288529 9.669 5.889 12.340 0.1224 -0.7630 0.2105 10652TIP3 H188530 9.645 5.946 12.266 0.9187 -0.3749 0.2353 10652TIP3 H288531 9.747 5.930 12.377 -0.7648 -0.4728 1.8190 10653TIP3 OH288532 8.851 5.428 1.624 0.3007 0.5826 -0.2558 10653TIP3 H188533 8.780 5.369 1.598 -0.2389 0.5269 1.2555 10653TIP3 H288534 8.810 5.514 1.629 0.4044 0.6025 0.3213 10654TIP3 OH288535 6.993 11.162 12.975 -0.4764 0.1622 0.1216 10654TIP3 H188536 7.084 11.136 12.990 -1.5428 -4.4056 -0.0019 10654TIP3 H288537 6.970 11.123 12.891 -2.2418 2.3646 -0.5053 10655TIP3 OH288538 10.516 11.636 4.899 -0.8884 -0.1338 -0.2678 10655TIP3 H188539 10.585 11.571 4.889 0.1131 0.2382 2.9777 10655TIP3 H288540 10.525 11.693 4.823 0.2064 -1.9632 -1.5916 10656TIP3 OH288541 3.120 7.686 9.230 0.5704 -0.1905 0.1540 10656TIP3 H188542 3.178 7.664 9.303 0.3308 -0.8776 0.1474 10656TIP3 H288543 3.138 7.778 9.212 -0.2725 0.3614 1.9145 10657TIP3 OH288544 9.019 5.174 11.497 0.0723 0.2031 0.3649 10657TIP3 H188545 8.995 5.114 11.426 1.0066 1.0933 -0.7515 10657TIP3 H288546 8.938 5.221 11.517 0.3058 1.8064 -1.9969 10658TIP3 OH288547 8.949 9.146 4.446 0.1883 0.0123 -0.4295 10658TIP3 H188548 8.947 9.222 4.504 -0.4854 -0.4033 0.1076 10658TIP3 H288549 8.937 9.071 4.504 0.7722 -0.5064 -0.9625 10659TIP3 OH288550 3.339 11.539 10.734 -0.8876 0.0005 0.0268 10659TIP3 H188551 3.361 11.501 10.649 0.2805 0.9949 -0.1321 10659TIP3 H288552 3.247 11.565 10.725 -0.3386 1.6300 -1.5545 10660TIP3 OH288553 5.606 11.079 11.285 -0.1547 0.0296 0.0246 10660TIP3 H188554 5.637 11.141 11.351 1.2809 -0.6706 0.0572 10660TIP3 H288555 5.521 11.113 11.257 1.5237 3.3158 -1.6122 10661TIP3 OH288556 9.750 10.114 12.736 0.2821 0.4212 -0.2221 10661TIP3 H188557 9.751 10.062 12.816 1.3268 -0.8860 -1.0596 10661TIP3 H288558 9.661 10.107 12.704 0.6800 -1.9227 -0.9683 10662TIP3 OH288559 3.867 9.426 2.803 0.1700 -0.0502 0.5577 10662TIP3 H188560 3.791 9.465 2.759 -0.2117 0.7711 1.9059 10662TIP3 H288561 3.839 9.337 2.825 0.1675 -0.2800 -0.3098 10663TIP3 OH288562 0.963 10.580 0.826 -0.4050 0.4409 -0.8836 10663TIP3 H188563 1.040 10.614 0.870 -0.6235 -0.3811 0.1710 10663TIP3 H288564 0.990 10.494 0.793 -1.3820 -0.7714 1.2408 10664TIP3 OH288565 8.757 4.531 2.798 0.3245 -1.1642 -0.0318 10664TIP3 H188566 8.725 4.620 2.781 1.4385 -0.6245 0.5585 10664TIP3 H288567 8.756 4.489 2.712 -0.3023 -0.6253 -0.3096 10665TIP3 OH288568 10.958 1.801 0.989 0.1277 -0.6019 0.1339 10665TIP3 H188569 10.866 1.824 0.998 0.0396 -0.7152 -0.4031 10665TIP3 H288570 10.958 1.706 0.977 0.3624 -0.6805 0.7256 10666TIP3 OH288571 4.837 11.002 1.803 -0.8632 0.3264 0.0016 10666TIP3 H188572 4.896 10.927 1.805 -0.5977 0.5504 1.2703 10666TIP3 H288573 4.751 10.967 1.821 -1.2884 -0.0943 -2.4538 10667TIP3 OH288574 3.949 8.287 2.899 -0.9365 0.2860 0.0795 10667TIP3 H188575 3.965 8.247 2.813 -0.5246 0.2584 0.1685 10667TIP3 H288576 3.857 8.311 2.897 -1.4628 -1.5342 0.3668 10668TIP3 OH288577 4.511 4.827 0.486 -0.0355 0.0236 -0.2083 10668TIP3 H188578 4.591 4.877 0.466 -0.7744 1.4675 0.2816 10668TIP3 H288579 4.531 4.781 0.567 0.4402 0.0500 -0.3042 10669TIP3 OH288580 4.562 9.170 12.370 -0.4842 0.0454 0.3346 10669TIP3 H188581 4.654 9.151 12.387 -0.9555 -1.6759 1.1500 10669TIP3 H288582 4.539 9.115 12.295 -0.7428 0.8268 -0.1745 10670TIP3 OH288583 2.087 7.447 2.784 0.3251 0.1173 0.5292 10670TIP3 H188584 2.167 7.458 2.835 0.5091 -1.6111 0.6522 10670TIP3 H288585 2.022 7.501 2.830 0.6729 -0.8095 2.1813 10671TIP3 OH288586 6.243 10.484 3.081 0.1523 0.0989 -0.6829 10671TIP3 H188587 6.249 10.580 3.088 0.0301 0.0929 -0.4629 10671TIP3 H288588 6.268 10.465 2.991 -3.4512 0.6765 -1.9762 10672TIP3 OH288589 8.360 5.013 0.286 -0.0921 0.3087 0.0292 10672TIP3 H188590 8.419 4.952 0.329 -0.0726 1.2100 1.3212 10672TIP3 H288591 8.292 5.031 0.351 -2.2874 -1.3017 -1.6560 10673TIP3 OH288592 6.727 0.796 10.997 0.3117 0.2052 0.0760 10673TIP3 H188593 6.811 0.790 11.044 1.0851 0.0584 -1.2858 10673TIP3 H288594 6.752 0.811 10.906 -1.1796 1.1944 -0.1883 10674TIP3 OH288595 3.672 6.722 0.878 -0.0380 0.1165 0.0004 10674TIP3 H188596 3.711 6.749 0.795 0.8877 1.7080 0.9073 10674TIP3 H288597 3.720 6.642 0.902 0.7500 0.5020 -0.2580 10675TIP3 OH288598 6.551 2.578 1.608 -0.0893 -0.8649 -0.5204 10675TIP3 H188599 6.608 2.634 1.661 -1.5743 -0.5147 0.8286 10675TIP3 H288600 6.514 2.516 1.671 -0.7611 -1.4120 -1.4346 10676TIP3 OH288601 2.267 8.928 2.842 0.2263 -0.3485 -0.2436 10676TIP3 H188602 2.227 8.851 2.800 -0.4242 -1.0759 1.5821 10676TIP3 H288603 2.225 8.932 2.928 -0.9522 3.0201 -0.8295 10677TIP3 OH288604 7.347 11.488 11.792 0.6064 -0.0402 0.2764 10677TIP3 H188605 7.429 11.524 11.827 1.1173 -0.8729 -0.0339 10677TIP3 H288606 7.369 11.462 11.703 0.0493 -0.4659 0.2590 10678TIP3 OH288607 3.241 2.978 3.921 -0.2110 -0.7741 0.0569 10678TIP3 H188608 3.146 2.982 3.935 -0.6280 -2.1339 -2.0032 10678TIP3 H288609 3.264 2.887 3.937 0.7480 -0.4886 0.3653 10679TIP3 OH288610 9.957 11.443 13.052 0.7302 0.2676 -0.1301 10679TIP3 H188611 9.957 11.403 12.965 1.3901 -1.5670 0.6592 10679TIP3 H288612 9.883 11.503 13.051 -0.2168 -0.8647 -1.4558 10680TIP3 OH288613 6.299 8.448 1.981 0.1076 -0.4966 0.3257 10680TIP3 H188614 6.204 8.457 1.990 0.1122 0.9004 -0.6120 10680TIP3 H288615 6.331 8.538 1.975 1.3554 -0.9659 -0.5498 10681TIP3 OH288616 4.906 0.702 11.577 -0.7074 0.4895 0.3117 10681TIP3 H188617 4.933 0.723 11.667 -1.7862 0.9207 0.5544 10681TIP3 H288618 4.815 0.673 11.585 -0.8156 0.5256 -0.6431 10682TIP3 OH288619 0.786 2.477 3.010 -0.9801 0.0885 0.4637 10682TIP3 H188620 0.738 2.490 2.927 -0.5568 0.4877 0.2765 10682TIP3 H288621 0.721 2.495 3.078 -0.9856 1.1053 0.2097 10683TIP3 OH288622 4.433 1.933 0.560 0.6207 0.1686 -0.3290 10683TIP3 H188623 4.443 1.922 0.654 0.9095 2.9616 0.0525 10683TIP3 H288624 4.513 1.893 0.523 1.0209 0.0089 0.6807 10684TIP3 OH288625 5.815 2.962 2.546 -0.4252 -0.4554 0.6993 10684TIP3 H188626 5.814 3.054 2.524 -0.1830 -0.6798 -0.2703 10684TIP3 H288627 5.871 2.921 2.480 2.0204 -0.8729 2.8313 10685TIP3 OH288628 5.470 6.598 1.031 0.1592 0.1806 0.5482 10685TIP3 H188629 5.405 6.577 1.099 -0.3793 -0.9179 -0.2737 10685TIP3 H288630 5.526 6.521 1.027 -2.0933 -1.5422 -2.8141 10686TIP3 OH288631 10.198 7.602 1.892 0.2979 -0.5203 -0.1476 10686TIP3 H188632 10.163 7.688 1.871 0.7805 0.1066 1.4958 10686TIP3 H288633 10.213 7.561 1.807 -0.9254 0.5972 -0.9429 10687TIP3 OH288634 5.918 4.294 3.850 0.0284 -0.1262 -0.2493 10687TIP3 H188635 5.856 4.221 3.852 1.1636 -1.1310 -0.6258 10687TIP3 H288636 5.972 4.277 3.773 0.4462 1.0144 -0.2217 10688TIP3 OH288637 3.421 4.689 5.508 0.5294 -0.4994 0.3474 10688TIP3 H188638 3.398 4.777 5.479 1.5486 0.7238 2.8697 10688TIP3 H288639 3.340 4.653 5.542 0.3135 -0.1109 0.2540 10689TIP3 OH288640 5.045 1.730 4.673 -0.2454 0.5645 0.2180 10689TIP3 H188641 5.082 1.818 4.669 0.1986 0.3408 -1.1719 10689TIP3 H288642 4.953 1.744 4.696 -0.8794 1.6629 -2.5265 10690TIP3 OH288643 10.579 5.165 1.024 0.1422 0.6786 0.3812 10690TIP3 H188644 10.651 5.154 0.961 -1.5274 -2.5711 -1.2031 10690TIP3 H288645 10.515 5.218 0.977 -0.8972 -1.3459 -0.6171 10691TIP3 OH288646 2.503 8.741 1.820 -0.2365 -0.4185 -0.0074 10691TIP3 H188647 2.470 8.760 1.732 -0.2137 1.6137 0.3836 10691TIP3 H288648 2.431 8.697 1.864 -0.3870 -1.0971 -0.9010 10692TIP3 OH288649 8.871 10.060 2.692 0.2501 -0.2297 -0.1867 10692TIP3 H188650 8.926 10.066 2.614 1.5919 -0.1874 0.7312 10692TIP3 H288651 8.898 9.979 2.734 -1.0586 -0.6875 -0.1813 10693TIP3 OH288652 2.917 6.325 9.549 0.7034 -0.1316 -0.1636 10693TIP3 H188653 2.912 6.372 9.465 1.2909 1.3910 0.6135 10693TIP3 H288654 3.010 6.328 9.571 0.6677 -1.2458 0.1596 10694TIP3 OH288655 11.569 7.793 11.034 0.0820 -0.3330 0.3453 10694TIP3 H188656 11.522 7.750 10.963 0.3827 2.2782 -1.5859 10694TIP3 H288657 11.660 7.765 11.023 -0.0018 -0.5510 0.1929 10695TIP3 OH288658 3.239 11.001 3.937 0.0484 0.2812 -0.2969 10695TIP3 H188659 3.257 10.961 4.022 -0.6188 0.2455 -0.1627 10695TIP3 H288660 3.315 11.055 3.919 -0.0600 0.7516 0.6057 10696TIP3 OH288661 9.915 5.184 11.258 0.0363 -0.0982 -0.1087 10696TIP3 H188662 9.999 5.219 11.289 -0.6727 0.5192 1.1550 10696TIP3 H288663 9.909 5.216 11.168 0.3718 1.3316 0.3392 10697TIP3 OH288664 3.171 4.657 0.164 -0.0956 0.2443 0.1796 10697TIP3 H188665 3.258 4.691 0.146 -1.1107 2.0605 -1.7345 10697TIP3 H288666 3.129 4.724 0.218 -0.7481 0.0397 -0.0575 10698TIP3 OH288667 7.710 8.300 1.668 -0.0444 0.2718 0.0433 10698TIP3 H188668 7.765 8.372 1.638 -0.7140 0.4950 -0.6944 10698TIP3 H288669 7.738 8.284 1.758 0.3885 1.1864 0.0854 10699TIP3 OH288670 6.564 0.194 3.489 -0.4125 -0.4561 -0.3967 10699TIP3 H188671 6.606 0.155 3.565 -1.8426 0.1008 0.7188 10699TIP3 H288672 6.516 0.122 3.448 -0.7028 -0.4878 -0.0059 10700TIP3 OH288673 3.014 5.181 13.152 1.1094 -0.4452 -0.6810 10700TIP3 H188674 3.108 5.193 13.164 1.3433 -2.1427 -0.6005 10700TIP3 H288675 3.003 5.087 13.139 -0.7507 -0.4875 0.7718 10701TIP3 OH288676 3.127 8.238 12.107 0.4721 -0.7518 -0.1812 10701TIP3 H188677 3.083 8.320 12.131 1.3919 -0.3932 0.3163 10701TIP3 H288678 3.081 8.171 12.158 0.6536 -0.3508 0.5198 10702TIP3 OH288679 7.911 10.235 9.463 0.2974 0.3125 0.6686 10702TIP3 H188680 7.942 10.149 9.492 0.9357 0.9644 2.0466 10702TIP3 H288681 7.903 10.228 9.368 -0.3118 -1.4654 0.8245 10703TIP3 OH288682 5.747 9.907 3.609 0.2927 0.2838 -0.1645 10703TIP3 H188683 5.698 9.947 3.681 -0.2268 0.4458 -0.6011 10703TIP3 H288684 5.808 9.976 3.581 0.6193 0.1592 0.2325 10704TIP3 OH288685 2.642 4.587 12.613 -0.3943 0.2424 -1.3258 10704TIP3 H188686 2.570 4.650 12.614 -0.9974 -0.4290 -0.3802 10704TIP3 H288687 2.619 4.523 12.681 0.0944 -1.1094 -2.3881 10705TIP3 OH288688 7.275 11.050 3.716 -0.4061 -0.0399 0.4674 10705TIP3 H188689 7.312 11.031 3.802 0.4321 0.3993 0.2073 10705TIP3 H288690 7.222 11.129 3.731 -0.9698 -0.4624 0.7583 10706TIP3 OH288691 1.953 7.219 0.159 0.3013 0.1000 -0.3930 10706TIP3 H188692 1.884 7.257 0.104 1.6708 0.1906 -2.1243 10706TIP3 H288693 2.023 7.285 0.158 0.1890 0.3072 1.8928 10707TIP3 OH288694 7.582 5.462 0.568 0.5293 0.7976 -0.2779 10707TIP3 H188695 7.604 5.509 0.487 -0.7587 0.8019 -0.6433 10707TIP3 H288696 7.521 5.520 0.613 2.5092 1.5813 1.5605 10708TIP3 OH288697 6.695 10.695 10.534 -0.1554 -0.4858 -0.1397 10708TIP3 H188698 6.636 10.625 10.506 -0.8405 0.8974 -2.3978 10708TIP3 H288699 6.636 10.764 10.566 0.4809 -0.6665 1.4954 10709TIP3 OH288700 6.648 6.763 2.885 -0.2056 -0.2689 -0.5640 10709TIP3 H188701 6.669 6.756 2.978 -1.9154 1.5769 0.0369 10709TIP3 H288702 6.629 6.674 2.857 -0.7641 -0.7143 1.1682 10710TIP3 OH288703 6.768 5.862 11.843 0.5686 0.9727 -0.4154 10710TIP3 H188704 6.744 5.876 11.752 0.0574 -1.1274 -0.6486 10710TIP3 H288705 6.856 5.826 11.840 1.0052 1.9736 0.0086 10711TIP3 OH288706 6.771 10.213 4.196 0.2495 0.2125 0.2967 10711TIP3 H188707 6.750 10.250 4.110 -0.3897 1.1761 0.8498 10711TIP3 H288708 6.830 10.139 4.176 0.4181 0.6439 -0.9374 10712TIP3 OH288709 4.662 1.356 10.013 0.0294 -0.8242 0.0807 10712TIP3 H188710 4.729 1.398 9.959 -1.4464 1.1400 -0.3542 10712TIP3 H288711 4.602 1.316 9.950 1.1154 -3.2942 0.4801 10713TIP3 OH288712 6.215 2.256 12.266 -0.2185 0.0539 0.9738 10713TIP3 H188713 6.189 2.165 12.277 -0.5280 0.0177 0.0698 10713TIP3 H288714 6.223 2.290 12.355 -4.5987 0.3994 1.4529 10714TIP3 OH288715 5.433 11.172 3.482 0.2504 -0.1115 -0.4206 10714TIP3 H188716 5.487 11.111 3.532 0.3752 0.0951 -0.2981 10714TIP3 H288717 5.345 11.161 3.517 0.5895 1.1359 0.9582 10715TIP3 OH288718 2.281 1.632 12.760 0.1684 -0.3677 -0.0675 10715TIP3 H188719 2.206 1.620 12.818 -0.9724 0.4460 -1.3127 10715TIP3 H288720 2.248 1.608 12.673 1.3370 0.0696 -0.6528 10716TIP3 OH288721 2.010 6.633 1.651 -0.0587 0.2360 -0.2852 10716TIP3 H188722 1.921 6.602 1.664 0.3274 -0.9131 -0.3354 10716TIP3 H288723 2.035 6.599 1.566 -0.0947 1.8491 -0.9806 10717TIP3 OH288724 10.890 9.208 2.086 0.2844 0.5949 0.1081 10717TIP3 H188725 10.833 9.284 2.101 2.2125 2.1062 0.1608 10717TIP3 H288726 10.830 9.137 2.063 -1.6423 1.9584 0.7027 10718TIP3 OH288727 11.426 10.493 8.667 0.3399 -0.3420 -0.8926 10718TIP3 H188728 11.517 10.507 8.694 0.6136 -1.2660 -1.3015 10718TIP3 H288729 11.383 10.457 8.744 0.2494 0.3084 -0.6274 10719TIP3 OH288730 6.007 3.298 12.108 -0.4592 0.0341 0.2483 10719TIP3 H188731 5.919 3.328 12.086 0.3480 1.7540 -0.9270 10719TIP3 H288732 6.053 3.378 12.136 1.5750 -0.1475 -2.1972 10720TIP3 OH288733 3.959 2.709 11.688 -0.1386 -0.0376 0.4030 10720TIP3 H188734 3.951 2.661 11.770 1.0441 0.8785 1.0810 10720TIP3 H288735 3.911 2.791 11.704 -1.4774 -0.6066 -0.4799 10721TIP3 OH288736 2.763 1.404 0.097 0.1458 -0.3234 0.1633 10721TIP3 H188737 2.754 1.402 0.002 -0.0205 -0.4814 0.1806 10721TIP3 H288738 2.676 1.430 0.129 0.6018 1.1938 0.2198 10722TIP3 OH288739 1.833 0.072 13.164 -0.2112 -0.4388 0.2207 10722TIP3 H188740 1.926 0.058 13.181 0.2889 1.1410 -1.0678 10722TIP3 H288741 1.821 0.044 13.074 -0.0800 3.0043 -0.9928 10723TIP3 OH288742 5.097 9.634 1.049 0.1085 -0.4682 -0.0288 10723TIP3 H188743 5.115 9.599 0.962 2.9662 0.4517 0.1157 10723TIP3 H288744 5.026 9.697 1.035 -1.3690 -2.2925 -1.1661 10724TIP3 OH288745 7.801 9.155 2.265 0.4828 -0.1182 0.5905 10724TIP3 H188746 7.741 9.127 2.196 -1.1385 2.6178 0.7329 10724TIP3 H288747 7.887 9.155 2.223 -0.2963 0.3186 -1.0871 10725TIP3 OH288748 0.710 9.411 9.774 -0.6537 -0.1791 -0.7142 10725TIP3 H188749 0.779 9.475 9.757 0.9208 -1.7899 -0.7009 10725TIP3 H288750 0.648 9.457 9.830 0.3003 1.4033 -0.8947 10726TIP3 OH288751 4.480 6.283 8.820 -0.0405 0.9862 0.1220 10726TIP3 H188752 4.538 6.346 8.776 1.0931 -0.7165 -0.9614 10726TIP3 H288753 4.503 6.198 8.781 -1.6272 -0.0919 1.3936 10727TIP3 OH288754 8.515 6.641 0.834 -0.8249 -0.0655 0.4091 10727TIP3 H188755 8.466 6.721 0.812 1.0563 1.2567 0.8280 10727TIP3 H288756 8.550 6.611 0.751 0.2984 0.8311 0.5402 10728TIP3 OH288757 11.731 1.961 1.914 -0.2030 -0.3415 0.2758 10728TIP3 H188758 11.782 1.896 1.962 -0.1287 0.0365 0.7105 10728TIP3 H288759 11.768 1.960 1.826 0.0416 -0.6229 0.3809 10729TIP3 OH288760 9.443 6.701 12.646 0.0257 -0.2550 -0.0912 10729TIP3 H188761 9.363 6.658 12.675 0.2806 -0.0002 1.0327 10729TIP3 H288762 9.466 6.656 12.565 -0.2367 -1.6169 0.5502 10730TIP3 OH288763 5.839 2.128 2.860 0.0611 0.0425 0.1307 10730TIP3 H188764 5.870 2.052 2.910 1.4863 0.2608 -0.4104 10730TIP3 H288765 5.903 2.197 2.878 -1.6729 1.4474 1.3312 10731TIP3 OH288766 0.339 2.179 1.705 -0.0318 0.2609 0.8995 10731TIP3 H188767 0.424 2.205 1.740 -0.4231 1.3606 1.0558 10731TIP3 H288768 0.289 2.153 1.782 0.4473 -1.3007 0.7200 10732TIP3 OH288769 4.526 0.181 13.150 -0.3247 0.2382 0.4806 10732TIP3 H188770 4.433 0.199 13.139 -0.1382 1.8123 1.1160 10732TIP3 H288771 4.570 0.259 13.115 0.8510 -1.1561 -1.2984 10733TIP3 OH288772 1.206 11.719 9.494 0.4374 0.2985 0.1736 10733TIP3 H188773 1.206 11.651 9.426 0.6509 -0.7740 1.1995 10733TIP3 H288774 1.277 11.694 9.553 1.1125 1.9411 0.1104 10734TIP3 OH288775 8.524 5.161 10.333 -0.1457 -0.0554 -0.0593 10734TIP3 H188776 8.540 5.255 10.325 1.9426 -0.1878 1.5087 10734TIP3 H288777 8.462 5.153 10.405 0.3157 0.1197 0.3672 10735TIP3 OH288778 9.547 0.074 3.034 -0.0061 -0.1387 -0.1436 10735TIP3 H188779 9.614 0.135 3.066 0.8315 -0.2130 -1.6535 10735TIP3 H288780 9.473 0.129 3.011 0.4037 0.2233 -0.6258 10736TIP3 OH288781 2.401 1.738 3.772 0.1123 -0.5307 -0.2834 10736TIP3 H188782 2.484 1.693 3.754 0.0225 -0.0154 -2.2119 10736TIP3 H288783 2.349 1.674 3.821 1.6358 -0.8468 1.0077 10737TIP3 OH288784 9.032 0.025 11.088 0.2620 -0.4829 -0.5842 10737TIP3 H188785 9.042 0.028 11.183 0.6436 -1.7676 -0.5566 10737TIP3 H288786 9.093 -0.044 11.060 0.8054 0.4784 -1.8505 10738TIP3 OH288787 4.076 9.217 1.708 0.0008 -0.1592 -0.1621 10738TIP3 H188788 3.989 9.254 1.722 -0.2111 -0.6823 -0.0733 10738TIP3 H288789 4.097 9.173 1.790 0.4460 0.1486 -0.1046 10739TIP3 OH288790 0.469 9.164 0.437 -0.2500 -0.4517 -0.0839 10739TIP3 H188791 0.530 9.194 0.504 -2.1750 -0.8935 1.9957 10739TIP3 H288792 0.523 9.114 0.376 1.7833 1.0042 0.4190 10740TIP3 OH288793 10.181 9.380 12.003 -0.1508 0.2722 -0.1922 10740TIP3 H188794 10.178 9.333 12.086 2.6850 -1.7626 -1.0418 10740TIP3 H288795 10.265 9.426 12.004 -0.4551 0.9345 -1.5779 10741TIP3 OH288796 1.929 10.676 3.109 0.1566 0.2662 0.0961 10741TIP3 H188797 1.962 10.748 3.056 2.5766 0.9902 2.3688 10741TIP3 H288798 1.991 10.604 3.095 0.2413 0.1202 1.1297 10742TIP3 OH288799 6.861 1.270 11.545 -0.6637 -0.1238 -0.0505 10742TIP3 H188800 6.827 1.187 11.579 1.8100 -0.4063 2.1105 10742TIP3 H288801 6.954 1.253 11.529 -0.6593 1.5337 -2.2249 10743TIP3 OH288802 7.568 7.385 11.118 -0.6109 -0.3360 0.0903 10743TIP3 H188803 7.507 7.324 11.077 0.0131 -0.0524 -1.3376 10743TIP3 H288804 7.555 7.468 11.070 2.3436 -0.8165 -1.8205 10744TIP3 OH288805 7.077 8.830 4.716 0.2871 -0.1664 -0.5798 10744TIP3 H188806 7.054 8.857 4.627 -0.9593 -0.5919 -0.4205 10744TIP3 H288807 7.106 8.739 4.707 1.1467 0.1105 -0.6724 10745TIP3 OH288808 3.042 0.264 2.226 -0.2658 -0.1136 0.0137 10745TIP3 H188809 3.118 0.246 2.282 -0.8063 -1.8228 0.2589 10745TIP3 H288810 2.967 0.261 2.285 -0.7024 -0.3977 -0.5509 10746TIP3 OH288811 1.748 4.897 12.708 0.6183 -0.0566 -0.0635 10746TIP3 H188812 1.683 4.887 12.639 1.2612 -0.8976 -0.5626 10746TIP3 H288813 1.803 4.970 12.680 1.4094 -0.9538 -0.8819 10747TIP3 OH288814 0.950 6.335 3.019 0.2595 -0.2403 -0.0368 10747TIP3 H188815 0.882 6.268 3.014 -0.4226 0.4397 -0.1215 10747TIP3 H288816 0.981 6.330 3.110 -1.3273 0.7772 0.6075 10748TIP3 OH288817 8.813 1.992 13.056 -0.7868 -1.0699 -0.3322 10748TIP3 H188818 8.797 1.900 13.076 0.4096 -1.0480 0.7968 10748TIP3 H288819 8.907 2.005 13.069 -0.5984 -0.0868 -2.1918 10749TIP3 OH288820 4.398 8.035 3.957 -0.2770 0.2668 0.1807 10749TIP3 H188821 4.457 7.966 3.927 0.7721 1.3092 -0.1959 10749TIP3 H288822 4.356 8.066 3.877 -1.4953 -0.5672 0.4592 10750TIP3 OH288823 10.239 4.463 2.560 0.8496 -0.6825 -0.2184 10750TIP3 H188824 10.146 4.440 2.561 0.2661 1.4937 -0.0252 10750TIP3 H288825 10.283 4.387 2.597 -1.0916 -0.7821 2.1047 10751TIP3 OH288826 3.702 1.427 11.725 0.2930 -0.4417 0.0836 10751TIP3 H188827 3.745 1.510 11.747 -1.3849 0.3492 0.5187 10751TIP3 H288828 3.661 1.443 11.640 -1.4288 -0.2494 0.9214 10752TIP3 OH288829 2.532 5.753 3.251 -0.3996 0.0571 0.3696 10752TIP3 H188830 2.556 5.845 3.263 2.3717 -0.3384 -1.2912 10752TIP3 H288831 2.440 5.756 3.226 -0.4277 2.3704 0.5053 10753TIP3 OH288832 5.012 7.026 9.577 -0.3877 -0.1099 0.2618 10753TIP3 H188833 5.107 7.034 9.575 -0.3137 -0.5916 -2.7734 10753TIP3 H288834 4.980 7.116 9.580 0.2537 0.2768 -2.2766 10754TIP3 OH288835 9.541 4.123 11.738 -0.3004 -0.3410 0.0763 10754TIP3 H188836 9.544 4.191 11.672 0.4241 0.2015 0.6602 10754TIP3 H288837 9.542 4.170 11.822 0.9904 -1.0774 0.4964 10755TIP3 OH288838 7.186 6.867 12.715 0.1940 -0.0020 -0.3312 10755TIP3 H188839 7.164 6.774 12.712 0.5495 -0.0728 -0.9049 10755TIP3 H288840 7.141 6.905 12.639 1.6946 -0.0802 -1.3064 10756TIP3 OH288841 3.638 9.306 3.651 0.2787 -0.0673 0.0390 10756TIP3 H188842 3.689 9.383 3.675 -0.7374 0.4131 0.7138 10756TIP3 H288843 3.601 9.327 3.566 0.6569 -0.1487 -0.1486 10757TIP3 OH288844 0.367 2.701 11.007 0.0533 -0.2868 -0.6167 10757TIP3 H188845 0.358 2.767 10.939 -1.1235 2.0526 1.6183 10757TIP3 H288846 0.461 2.690 11.020 0.3283 2.4120 0.1703 10758TIP3 OH288847 6.200 6.882 9.663 1.0803 0.2487 -0.8319 10758TIP3 H188848 6.146 6.961 9.659 0.3810 0.0358 2.0183 10758TIP3 H288849 6.290 6.913 9.652 0.7272 1.2572 -0.9584 10759TIP3 OH288850 9.232 6.662 0.867 -0.3654 -0.4410 -0.3999 10759TIP3 H188851 9.190 6.672 0.952 0.1221 0.3709 -0.2409 10759TIP3 H288852 9.164 6.688 0.804 -0.0499 1.1652 -0.1279 10760TIP3 OH288853 9.251 10.985 12.490 0.4654 0.0321 -0.7296 10760TIP3 H188854 9.286 11.068 12.521 1.8262 -0.5219 -0.6999 10760TIP3 H288855 9.326 10.925 12.492 -0.5987 -1.3334 -0.2432 10761TIP3 OH288856 5.574 7.692 1.006 -0.2573 -0.3436 -0.0346 10761TIP3 H188857 5.659 7.693 0.962 -0.4646 0.7949 -0.4319 10761TIP3 H288858 5.572 7.608 1.052 1.2523 -0.1963 0.3357 10762TIP3 OH288859 3.333 3.751 10.167 0.0804 -0.0096 -0.3550 10762TIP3 H188860 3.306 3.836 10.133 2.3367 0.8039 -0.2913 10762TIP3 H288861 3.397 3.772 10.235 -0.3169 -1.7494 0.6242 10763TIP3 OH288862 6.966 6.378 0.261 0.2830 -0.0965 -0.1898 10763TIP3 H188863 6.940 6.312 0.324 0.6750 0.1331 0.2173 10763TIP3 H288864 7.059 6.391 0.277 0.0704 1.0465 0.1998 10764TIP3 OH288865 8.412 11.185 4.800 0.2128 0.3283 -0.0198 10764TIP3 H188866 8.321 11.207 4.822 0.0739 -0.4792 0.2857 10764TIP3 H288867 8.408 11.092 4.776 1.0003 0.2091 0.2831 10765TIP3 OH288868 9.902 6.186 1.579 0.3207 -0.4002 0.3182 10765TIP3 H188869 9.958 6.166 1.654 0.2917 -0.1732 0.3998 10765TIP3 H288870 9.942 6.263 1.540 0.2289 -0.4100 0.2067 10766TIP3 OH288871 3.666 9.602 8.437 0.3745 0.2229 -0.3149 10766TIP3 H188872 3.653 9.515 8.399 1.4592 0.2989 -0.9132 10766TIP3 H288873 3.584 9.621 8.482 0.1881 -1.1905 -0.0010 10767TIP3 OH288874 10.521 2.912 1.565 -0.4348 0.5310 0.2636 10767TIP3 H188875 10.526 2.828 1.611 -1.3778 0.6195 0.5382 10767TIP3 H288876 10.526 2.978 1.635 -1.0137 0.6786 0.1713 10768TIP3 OH288877 3.094 4.264 4.069 -0.4727 -0.1237 -0.0736 10768TIP3 H188878 3.038 4.341 4.074 0.8271 0.9035 -0.7615 10768TIP3 H288879 3.144 4.276 3.988 0.0398 -1.4912 0.0160 10769TIP3 OH288880 8.584 7.387 11.752 -0.0627 0.0034 -0.0155 10769TIP3 H188881 8.635 7.374 11.672 1.2312 0.6137 0.6797 10769TIP3 H288882 8.602 7.308 11.804 0.8109 0.5578 0.5482 10770TIP3 OH288883 2.060 1.122 10.102 0.2066 -0.0973 0.2332 10770TIP3 H188884 2.052 1.126 10.007 0.7766 -1.0684 0.1340 10770TIP3 H288885 2.000 1.189 10.134 -0.2582 -0.0079 -0.7975 10771TIP3 OH288886 7.952 8.057 1.500 0.3717 0.6806 -0.1074 10771TIP3 H188887 7.868 8.087 1.535 0.2016 -0.0935 0.1721 10771TIP3 H288888 7.933 8.036 1.408 -0.0018 -0.4326 0.2023 10772TIP3 OH288889 10.543 5.609 1.130 -0.1758 -0.0413 -0.4907 10772TIP3 H188890 10.488 5.602 1.208 -1.1934 0.3146 -1.1558 10772TIP3 H288891 10.568 5.701 1.126 0.0862 -0.1088 -0.4520 10773TIP3 OH288892 0.710 8.974 12.867 0.2007 0.3719 0.5111 10773TIP3 H188893 0.799 8.947 12.891 1.2969 1.2735 -2.1702 10773TIP3 H288894 0.675 8.900 12.819 0.7099 1.1124 -1.0742 10774TIP3 OH288895 4.647 1.095 11.645 0.2654 -0.7028 0.2305 10774TIP3 H188896 4.572 1.109 11.703 -0.0056 0.2245 -0.3163 10774TIP3 H288897 4.620 1.022 11.589 0.2978 -1.2212 0.8810 10775TIP3 OH288898 2.026 10.945 12.113 -0.2838 -0.1723 0.5897 10775TIP3 H188899 1.964 10.908 12.051 -0.0453 -0.2506 0.3950 10775TIP3 H288900 1.972 10.973 12.188 -0.4843 -0.7555 0.6656 10776TIP3 OH288901 8.976 9.034 0.286 -0.1425 0.4870 0.2610 10776TIP3 H188902 9.022 8.988 0.216 0.1184 2.6289 -1.0755 10776TIP3 H288903 9.019 9.007 0.366 -1.2125 -2.9903 -0.1792 10777TIP3 OH288904 7.587 7.009 10.141 -0.0848 0.2955 -0.3384 10777TIP3 H188905 7.678 7.033 10.125 -0.2313 1.4618 0.4568 10777TIP3 H288906 7.590 6.941 10.208 0.1485 2.0013 1.4828 10778TIP3 OH288907 4.890 8.500 3.880 -0.0974 0.5024 -0.0484 10778TIP3 H188908 4.960 8.566 3.879 -0.7792 1.2720 -2.0150 10778TIP3 H288909 4.840 8.520 3.960 1.8673 -0.0520 1.3752 10779TIP3 OH288910 3.547 6.417 2.781 -0.1045 -0.0735 -0.0927 10779TIP3 H188911 3.568 6.413 2.688 0.8632 0.6091 0.0791 10779TIP3 H288912 3.589 6.341 2.820 0.4549 0.2563 -0.0452 10780TIP3 OH288913 3.030 7.353 12.702 0.5027 0.3698 -0.4745 10780TIP3 H188914 2.999 7.292 12.769 0.8513 -0.0816 -0.7150 10780TIP3 H288915 3.064 7.428 12.751 -1.5531 1.1881 -0.2126 10781TIP3 OH288916 1.497 0.564 0.096 -0.2684 0.1327 -0.0470 10781TIP3 H188917 1.574 0.607 0.134 -0.0631 -0.9395 0.8117 10781TIP3 H288918 1.533 0.490 0.047 -0.7445 -0.4364 0.4458 10782TIP3 OH288919 1.412 9.446 13.118 0.0389 0.2292 -0.9527 10782TIP3 H188920 1.443 9.409 13.201 -0.9060 -1.6407 -1.3905 10782TIP3 H288921 1.371 9.373 13.072 -2.3124 1.8879 -1.7100 10783TIP3 OH288922 1.713 6.703 2.202 0.0824 -0.6897 0.0536 10783TIP3 H188923 1.634 6.747 2.173 0.1705 -0.6372 -0.1064 10783TIP3 H288924 1.755 6.766 2.262 -0.3246 -0.9741 0.6456 10784TIP3 OH288925 7.416 11.655 12.474 0.0391 0.0826 -0.0849 10784TIP3 H188926 7.354 11.707 12.423 -1.0709 0.0242 1.1360 10784TIP3 H288927 7.496 11.708 12.477 -0.9951 1.6444 0.9406 10785TIP3 OH288928 3.412 11.080 0.952 -0.6250 0.1952 0.5903 10785TIP3 H188929 3.425 11.093 0.858 -0.5379 -2.6027 0.1079 10785TIP3 H288930 3.384 11.165 0.985 -0.7726 1.2317 -1.9774 10786TIP3 OH288931 2.971 8.528 2.514 -0.2943 0.4897 0.4073 10786TIP3 H188932 2.988 8.476 2.592 -3.1265 1.9206 2.1602 10786TIP3 H288933 3.036 8.599 2.518 -1.2674 1.3460 2.3410 10787TIP3 OH288934 4.915 1.521 1.492 0.6399 0.1015 0.3089 10787TIP3 H188935 4.928 1.426 1.492 -2.3065 -0.3973 -0.2740 10787TIP3 H288936 4.932 1.548 1.582 1.4071 -0.9861 0.5124 10788TIP3 OH288937 1.654 8.855 10.811 -0.3104 -0.6374 0.0412 10788TIP3 H188938 1.715 8.781 10.804 -0.7887 -1.0026 -0.3498 10788TIP3 H288939 1.688 8.908 10.883 0.6222 -0.6940 -0.3460 10789TIP3 OH288940 8.937 3.315 1.948 -0.3922 0.0508 -0.2200 10789TIP3 H188941 8.976 3.296 2.033 -1.4573 -0.0689 0.2563 10789TIP3 H288942 8.948 3.410 1.937 0.4044 -0.0457 -0.2918 10790TIP3 OH288943 5.900 2.271 13.054 -0.3614 -0.4018 0.0047 10790TIP3 H188944 5.963 2.276 13.127 -1.1089 -1.3487 0.7451 10790TIP3 H288945 5.953 2.247 12.978 0.3443 0.0098 0.3548 10791TIP3 OH288946 5.033 7.489 12.438 -0.0913 -0.1288 0.1675 10791TIP3 H188947 5.106 7.427 12.439 0.6951 0.7798 1.7398 10791TIP3 H288948 4.962 7.443 12.483 -0.4315 -0.8964 -1.0965 10792TIP3 OH288949 10.194 5.497 12.028 0.1974 0.3763 -0.4065 10792TIP3 H188950 10.203 5.420 11.972 -0.0816 -0.0295 0.0997 10792TIP3 H288951 10.284 5.528 12.040 0.3167 0.1070 -0.5821 10793TIP3 OH288952 4.010 7.784 10.621 -0.1393 -0.2594 -0.5993 10793TIP3 H188953 4.096 7.744 10.631 -0.0314 -0.2985 -1.5270 10793TIP3 H288954 3.954 7.713 10.588 -0.3172 -0.0375 -0.7853 10794TIP3 OH288955 5.101 6.937 9.141 0.0904 0.7848 0.0936 10794TIP3 H188956 5.181 6.923 9.192 0.1183 -0.2566 -0.2020 10794TIP3 H288957 5.031 6.899 9.195 0.3648 -2.1355 -1.3856 10795TIP3 OH288958 9.111 8.863 2.193 -0.2752 0.1193 0.0158 10795TIP3 H188959 9.054 8.822 2.128 0.5777 -2.2445 0.6313 10795TIP3 H288960 9.195 8.874 2.148 -0.8670 2.7537 -0.6116 10796TIP3 OH288961 9.807 10.644 12.905 -0.1577 -0.5460 0.4102 10796TIP3 H188962 9.855 10.691 12.973 0.2964 0.3501 -0.5048 10796TIP3 H288963 9.737 10.599 12.953 0.9522 -1.0580 1.6397 10797TIP3 OH288964 7.835 6.253 0.567 -0.7027 0.6002 0.7452 10797TIP3 H188965 7.866 6.258 0.477 0.6342 -0.1079 1.1281 10797TIP3 H288966 7.915 6.264 0.620 -1.0577 -1.4762 1.8035 10798TIP3 OH288967 4.956 0.770 10.115 -0.0441 0.3531 -0.0009 10798TIP3 H188968 5.013 0.713 10.165 -0.6178 -0.9150 -0.7520 10798TIP3 H288969 4.885 0.792 10.175 1.2366 2.0409 0.9774 10799TIP3 OH288970 7.370 7.413 1.268 0.2504 -0.3179 -0.5835 10799TIP3 H188971 7.389 7.502 1.298 2.4184 -1.6706 2.5226 10799TIP3 H288972 7.274 7.407 1.272 0.0144 1.9124 -1.1809 10800TIP3 OH288973 7.818 11.749 12.253 -0.0131 0.0765 -0.2059 10800TIP3 H188974 7.770 11.666 12.249 -2.0596 1.1033 1.2620 10800TIP3 H288975 7.780 11.802 12.182 -0.6578 0.6814 0.5728 10801TIP3 OH288976 11.200 3.747 9.865 0.0134 0.5989 0.2002 10801TIP3 H188977 11.170 3.810 9.799 1.0226 -1.4600 -2.4318 10801TIP3 H288978 11.123 3.693 9.883 -0.2938 1.2324 0.8304 10802TIP3 OH288979 1.157 0.599 2.579 0.0893 0.1222 0.0598 10802TIP3 H188980 1.092 0.670 2.585 2.4997 2.4334 0.5370 10802TIP3 H288981 1.185 0.585 2.669 -0.9638 -2.2017 0.1120 10803TIP3 OH288982 0.995 4.125 2.525 0.0037 0.0318 -0.0507 10803TIP3 H188983 1.084 4.158 2.539 0.1919 -0.1188 -0.8261 10803TIP3 H288984 0.944 4.202 2.500 0.2469 -0.1117 -1.0134 10804TIP3 OH288985 8.823 0.603 11.666 0.0026 -0.4612 0.6170 10804TIP3 H188986 8.856 0.629 11.752 -0.8543 0.0501 0.8053 10804TIP3 H288987 8.774 0.522 11.682 1.0184 -1.1586 0.3556 10805TIP3 OH288988 6.634 0.859 10.434 -0.4278 0.5246 -0.3491 10805TIP3 H188989 6.567 0.825 10.375 1.2323 -2.0787 -0.8737 10805TIP3 H288990 6.674 0.931 10.385 -1.0754 0.3690 -1.1304 10806TIP3 OH288991 1.556 5.812 11.698 -0.1615 -0.8795 0.4429 10806TIP3 H188992 1.499 5.876 11.740 -0.0587 -0.7844 0.4366 10806TIP3 H288993 1.497 5.760 11.643 -0.0026 0.3633 -0.9662 10807TIP3 OH288994 9.381 2.746 2.965 -0.0914 -0.2881 -0.6351 10807TIP3 H188995 9.434 2.808 3.016 1.0399 -1.2880 -0.5633 10807TIP3 H288996 9.291 2.775 2.979 0.2804 0.2223 0.9168 10808TIP3 OH288997 10.134 1.680 11.554 -0.2653 -0.1555 -0.4582 10808TIP3 H188998 10.219 1.718 11.529 -0.3574 -0.8540 -1.9343 10808TIP3 H288999 10.083 1.681 11.473 -2.0485 1.1552 0.6231 10809TIP3 OH289000 1.085 0.801 13.086 0.3229 0.4088 -0.1912 10809TIP3 H189001 1.142 0.787 13.011 -0.5642 -0.0446 -0.7994 10809TIP3 H289002 1.113 0.736 13.150 0.9031 0.6151 -0.2302 10810TIP3 OH289003 6.174 4.598 12.048 0.0343 0.0923 0.3062 10810TIP3 H189004 6.139 4.645 11.972 0.6887 -1.6915 -1.1751 10810TIP3 H289005 6.211 4.517 12.011 -1.7149 -1.9821 2.7852 10811TIP3 OH289006 11.554 3.900 2.742 -0.1366 0.3601 0.0350 10811TIP3 H189007 11.577 3.872 2.830 -2.7568 1.0382 1.0188 10811TIP3 H289008 11.584 3.991 2.737 0.3285 0.2105 0.0949 10812TIP3 OH289009 9.835 11.315 3.200 -0.3876 0.5819 -0.4050 10812TIP3 H189010 9.766 11.380 3.207 -0.6253 0.2351 0.6005 10812TIP3 H289011 9.899 11.354 3.139 -0.6281 1.6425 0.0085 10813TIP3 OH289012 8.873 5.502 1.029 -0.0513 -0.0259 -0.2738 10813TIP3 H189013 8.895 5.581 1.076 -0.2575 -0.2408 0.1887 10813TIP3 H289014 8.848 5.439 1.097 -1.2169 -0.0618 -0.7116 10814TIP3 OH289015 0.402 6.055 12.496 -0.1056 -0.2348 0.0294 10814TIP3 H189016 0.364 5.985 12.442 -0.8880 -0.0370 0.3195 10814TIP3 H289017 0.495 6.034 12.499 -0.2934 -1.1374 -0.0922 10815TIP3 OH289018 3.753 10.763 0.548 0.0222 0.1956 -0.3306 10815TIP3 H189019 3.815 10.717 0.604 0.4122 1.9270 0.7000 10815TIP3 H289020 3.780 10.740 0.459 -0.5058 -2.4489 0.1107 10816TIP3 OH289021 10.704 6.333 0.425 -0.0356 -0.1178 0.2520 10816TIP3 H189022 10.725 6.416 0.381 -1.8735 -0.8812 -2.3193 10816TIP3 H289023 10.608 6.333 0.431 -0.2963 -2.8930 -1.8457 10817TIP3 OH289024 3.909 3.233 11.231 0.0847 -0.0686 -0.1063 10817TIP3 H189025 3.891 3.171 11.160 1.9258 -0.1654 -0.5245 10817TIP3 H289026 3.989 3.277 11.204 -0.0006 0.9437 1.2368 10818TIP3 OH289027 4.366 7.707 0.061 -0.0534 0.0889 0.4568 10818TIP3 H189028 4.436 7.646 0.037 -0.8964 -0.6143 -0.2695 10818TIP3 H289029 4.356 7.764 -0.015 -1.2184 -0.7148 -0.0080 10819TIP3 OH289030 7.754 0.586 2.197 -0.1555 -0.1135 0.2831 10819TIP3 H189031 7.810 0.583 2.274 0.3039 1.3101 0.0416 10819TIP3 H289032 7.731 0.679 2.188 0.6015 -0.0744 -1.8473 10820TIP3 OH289033 5.415 9.789 12.353 0.4406 0.4840 0.4069 10820TIP3 H189034 5.498 9.796 12.307 0.3467 -1.4827 -0.1621 10820TIP3 H289035 5.349 9.805 12.285 0.3155 1.5160 0.7479 10821TIP3 OH289036 11.133 7.183 3.099 -0.1542 -0.1813 0.0104 10821TIP3 H189037 11.176 7.137 3.027 -1.3430 -1.8055 0.2958 10821TIP3 H289038 11.057 7.130 3.120 -1.1778 1.5368 0.8825 10822TIP3 OH289039 3.531 7.797 10.729 0.2871 0.4126 0.2094 10822TIP3 H189040 3.472 7.844 10.789 -2.6047 -3.2371 0.5858 10822TIP3 H289041 3.564 7.723 10.781 2.0086 0.0843 -1.2505 10823TIP3 OH289042 10.130 11.466 0.060 -0.2774 0.5874 0.0407 10823TIP3 H189043 10.063 11.444 -0.005 -0.9627 -0.1727 0.9697 10823TIP3 H289044 10.110 11.556 0.086 0.5073 1.2095 -1.3644 10824TIP3 OH289045 3.642 9.970 1.212 0.1695 -0.0081 -0.4153 10824TIP3 H189046 3.583 10.005 1.145 0.1452 1.1332 0.1834 10824TIP3 H289047 3.643 10.037 1.281 0.2504 -1.1238 0.7020 10825TIP3 OH289048 1.412 0.668 11.781 -0.0229 -0.0792 0.7618 10825TIP3 H189049 1.370 0.740 11.827 -0.8130 -0.4107 0.5835 10825TIP3 H289050 1.505 0.681 11.795 -0.1019 1.4358 0.0422 10826TIP3 OH289051 2.597 11.720 11.492 0.1305 -0.3229 -0.5077 10826TIP3 H189052 2.615 11.730 11.398 -0.8784 2.1921 -0.4973 10826TIP3 H289053 2.549 11.799 11.516 -1.6655 -1.9488 1.6647 10827TIP3 OH289054 11.187 0.762 2.296 -0.3780 0.1797 -0.3566 10827TIP3 H189055 11.260 0.707 2.324 0.5712 1.1331 -0.8780 10827TIP3 H289056 11.132 0.771 2.374 1.0485 0.9852 0.5941 10828TIP3 OH289057 11.721 11.685 12.753 -0.0215 0.0377 -0.0415 10828TIP3 H189058 11.631 11.712 12.772 -0.0202 -1.1203 1.9256 10828TIP3 H289059 11.775 11.751 12.798 0.1097 0.3067 -0.5870 10829TIP3 OH289060 0.944 0.348 10.155 0.4933 0.0362 -0.0082 10829TIP3 H189061 1.022 0.309 10.191 0.1795 0.5398 1.2602 10829TIP3 H289062 0.914 0.286 10.088 3.2587 0.9209 -2.2750 10830TIP3 OH289063 4.800 4.834 12.953 -0.2018 0.1686 -0.1667 10830TIP3 H189064 4.885 4.797 12.927 0.1041 1.5268 -1.1755 10830TIP3 H289065 4.811 4.856 13.045 0.9149 1.3010 -0.5501 10831TIP3 OH289066 1.037 4.168 2.064 -0.2957 0.1685 0.1337 10831TIP3 H189067 1.114 4.169 2.007 1.5591 1.4381 2.4922 10831TIP3 H289068 1.016 4.075 2.074 -1.1200 -0.0990 -3.0205 10832TIP3 OH289069 0.320 11.558 4.038 0.2333 -0.0185 -0.5548 10832TIP3 H189070 0.320 11.587 3.947 0.5886 1.6163 -0.0696 10832TIP3 H289071 0.382 11.486 4.040 -1.2423 -1.4248 -1.9659 10833TIP3 OH289072 1.604 2.654 1.008 0.0549 -0.0287 0.0574 10833TIP3 H189073 1.677 2.592 1.008 -0.3704 -0.5416 -0.7804 10833TIP3 H289074 1.624 2.714 0.936 -0.5492 -0.4199 -0.4464 10834TIP3 OH289075 6.381 5.444 2.007 -0.0886 -0.6373 0.0656 10834TIP3 H189076 6.326 5.381 2.053 -1.1652 0.5763 0.4900 10834TIP3 H289077 6.468 5.432 2.046 -0.2552 -1.8647 0.1068 10835TIP3 OH289078 3.320 0.441 0.905 -0.4516 0.0267 0.3573 10835TIP3 H189079 3.233 0.422 0.871 -1.1213 -0.3999 2.2107 10835TIP3 H289080 3.369 0.359 0.894 -0.5565 -0.0041 0.1202 10836TIP3 OH289081 7.479 4.271 2.368 -0.3304 -0.2225 -0.0839 10836TIP3 H189082 7.415 4.227 2.424 0.5396 -1.5927 -0.1121 10836TIP3 H289083 7.427 4.331 2.315 -1.6173 -1.2966 -0.1101 10837TIP3 OH289084 11.099 6.807 12.273 0.2116 -0.1762 -0.3748 10837TIP3 H189085 11.125 6.763 12.354 -0.0664 2.0983 1.0663 10837TIP3 H289086 11.019 6.762 12.246 -1.3627 0.7321 2.3043 10838TIP3 OH289087 7.523 0.347 12.426 -0.9738 0.0247 0.1565 10838TIP3 H189088 7.527 0.401 12.347 2.7343 -1.1427 -0.6515 10838TIP3 H289089 7.559 0.263 12.399 2.5571 0.2287 3.4735 10839TIP3 OH289090 4.877 10.492 11.339 0.3252 -0.4564 -0.0885 10839TIP3 H189091 4.882 10.570 11.394 -0.3234 -0.9778 0.7308 10839TIP3 H289092 4.846 10.525 11.255 -1.0944 0.0363 0.5892 10840TIP3 OH289093 6.995 1.410 11.309 -0.8675 0.2858 -0.3962 10840TIP3 H189094 7.086 1.439 11.318 -0.8153 0.0779 -0.2341 10840TIP3 H289095 6.988 1.336 11.370 -0.8124 -0.4688 -1.2845 10841TIP3 OH289096 3.222 11.666 3.338 0.2156 -0.0896 -0.8814 10841TIP3 H189097 3.317 11.658 3.330 0.4551 1.0248 0.4876 10841TIP3 H289098 3.205 11.759 3.325 -0.4206 0.1197 1.1520 10842TIP3 OH289099 9.635 5.689 0.297 0.2942 -0.0685 0.7203 10842TIP3 H189100 9.684 5.635 0.235 0.1284 0.5658 0.0324 10842TIP3 H289101 9.544 5.683 0.268 -0.0321 -1.0046 1.8219 10843TIP3 OH289102 7.587 4.133 9.564 -0.6190 -0.1881 0.5701 10843TIP3 H189103 7.649 4.127 9.490 -0.4480 -1.7959 0.8180 10843TIP3 H289104 7.630 4.086 9.635 -1.7556 -0.5843 1.0128 10844TIP3 OH289105 11.550 4.906 1.155 0.0260 -0.6351 -0.3981 10844TIP3 H189106 11.551 4.891 1.060 1.1533 -0.5321 -0.4160 10844TIP3 H289107 11.538 5.001 1.163 -1.5292 -0.8054 -0.3906 10845TIP3 OH289108 9.548 2.226 10.069 -0.6929 -0.3195 0.2930 10845TIP3 H189109 9.576 2.315 10.047 -1.0962 -0.4144 -0.6998 10845TIP3 H289110 9.608 2.197 10.137 0.9512 -0.1498 -1.0340 10846TIP3 OH289111 1.237 5.609 2.049 -0.1610 0.0076 0.0014 10846TIP3 H189112 1.325 5.576 2.029 0.9239 1.8332 1.4171 10846TIP3 H289113 1.188 5.599 1.968 2.1904 1.5197 -1.7219 10847TIP3 OH289114 3.421 2.984 11.187 0.0939 -0.4609 -0.2996 10847TIP3 H189115 3.465 2.942 11.113 -0.1240 -0.0573 -0.6601 10847TIP3 H289116 3.340 2.935 11.199 -0.8048 0.6373 -1.5641 10848TIP3 OH289117 8.044 10.900 11.947 -0.2583 -0.7279 -0.2524 10848TIP3 H189118 8.016 10.820 11.902 0.9164 -0.0704 -2.2548 10848TIP3 H289119 8.131 10.919 11.912 0.1330 0.6147 1.3151 10849TIP3 OH289120 4.347 11.742 9.443 0.4440 0.3319 -0.1587 10849TIP3 H189121 4.406 11.706 9.509 2.0631 0.8381 -1.2712 10849TIP3 H289122 4.324 11.829 9.476 0.6721 0.3053 0.0712 10850TIP3 OH289123 8.970 5.594 12.393 0.5533 0.3741 0.1953 10850TIP3 H189124 8.901 5.556 12.337 0.9168 -2.0949 1.3012 10850TIP3 H289125 8.923 5.655 12.449 -0.3764 0.3607 -0.5327 10851TIP3 OH289126 8.278 3.265 9.501 -0.2341 0.6298 -0.4397 10851TIP3 H189127 8.219 3.332 9.468 0.9459 0.7073 -2.5581 10851TIP3 H289128 8.238 3.182 9.473 -1.5088 0.3858 1.8723 10852TIP3 OH289129 10.743 5.331 13.119 -0.5971 -0.2741 -0.0193 10852TIP3 H189130 10.785 5.327 13.205 -2.2109 -2.1925 0.7782 10852TIP3 H289131 10.724 5.423 13.105 -0.0306 0.1170 1.5663 10853TIP3 OH289132 2.736 5.997 9.037 -0.0406 0.0374 0.1559 10853TIP3 H189133 2.786 6.008 9.118 0.4341 2.5214 -0.3945 10853TIP3 H289134 2.750 6.078 8.989 1.1120 -1.9598 -3.2400 10854TIP3 OH289135 6.603 1.208 10.351 -0.1205 0.4182 -0.5205 10854TIP3 H189136 6.515 1.230 10.321 -0.4558 -0.7688 -0.4264 10854TIP3 H289137 6.657 1.283 10.322 -0.5877 -0.1801 -3.2460 10855TIP3 OH289138 10.363 3.119 0.999 -0.3996 0.2670 -0.0226 10855TIP3 H189139 10.387 3.145 0.910 1.2876 1.0601 0.6267 10855TIP3 H289140 10.334 3.029 0.990 1.8685 -0.4384 -1.1014 10856TIP3 OH289141 4.357 6.799 12.098 -0.3059 -0.2599 0.1115 10856TIP3 H189142 4.401 6.814 12.182 -0.7802 0.8677 0.1802 10856TIP3 H289143 4.291 6.868 12.093 0.9713 0.8986 -2.0619 10857TIP3 OH289144 4.366 5.280 2.968 -0.4051 0.1706 -0.0235 10857TIP3 H189145 4.294 5.338 2.996 0.8403 1.5907 0.3640 10857TIP3 H289146 4.440 5.305 3.023 0.8035 -0.2318 -1.4138 10858TIP3 OH289147 6.853 11.495 1.299 -0.1929 -0.2318 0.0444 10858TIP3 H189148 6.883 11.408 1.326 0.9952 0.3082 0.5398 10858TIP3 H289149 6.857 11.493 1.204 -0.2002 -0.7274 0.0513 10859TIP3 OH289150 3.417 0.170 10.518 -0.1339 -0.9382 0.0003 10859TIP3 H189151 3.408 0.229 10.592 0.1832 -1.8959 0.8162 10859TIP3 H289152 3.503 0.129 10.530 1.6014 1.4755 -2.8125 10860TIP3 OH289153 5.804 6.249 3.306 -0.1215 0.5205 0.8730 10860TIP3 H189154 5.836 6.327 3.351 3.2649 -0.3946 0.3013 10860TIP3 H289155 5.810 6.180 3.372 0.2971 0.0927 0.3937 10861TIP3 OH289156 5.319 6.555 4.019 0.0481 0.0579 0.1060 10861TIP3 H189157 5.347 6.614 4.089 2.2404 -1.7417 0.8611 10861TIP3 H289158 5.305 6.471 4.063 0.9727 -0.9930 -1.5216 10862TIP3 OH289159 4.331 1.054 3.080 0.0864 0.4444 -0.0102 10862TIP3 H189160 4.304 1.025 2.993 -1.0214 0.6642 0.2364 10862TIP3 H289161 4.346 0.973 3.129 -1.1962 0.2605 0.1386 10863TIP3 OH289162 7.499 0.400 11.566 0.3140 0.2351 -0.1163 10863TIP3 H189163 7.537 0.317 11.539 1.3990 0.3448 0.9902 10863TIP3 H289164 7.412 0.378 11.598 0.4311 -0.4113 -0.2326 10864TIP3 OH289165 7.074 7.647 4.709 -0.6514 -0.2294 -0.4290 10864TIP3 H189166 6.989 7.677 4.740 -0.1214 3.0760 -1.7115 10864TIP3 H289167 7.126 7.636 4.789 -0.5958 3.7247 0.2588 10865TIP3 OH289168 3.266 9.129 2.428 0.0826 -0.0957 0.1494 10865TIP3 H189169 3.360 9.112 2.432 0.0482 -0.1580 0.8695 10865TIP3 H289170 3.231 9.057 2.376 0.5327 0.3900 -0.8367 10866TIP3 OH289171 2.252 5.962 12.108 -0.2891 -0.0771 -0.3066 10866TIP3 H189172 2.252 5.872 12.140 -0.6466 -0.5516 -1.5699 10866TIP3 H289173 2.163 5.994 12.124 -0.2494 -0.0529 -0.1358 10867TIP3 OH289174 6.885 6.384 1.095 0.3576 0.3787 -0.3443 10867TIP3 H189175 6.910 6.293 1.107 -1.0187 -0.1740 -1.3532 10867TIP3 H289176 6.952 6.421 1.039 1.3084 0.2052 0.6415 10868TIP3 OH289177 7.509 11.523 10.710 0.2824 0.8575 0.5204 10868TIP3 H189178 7.545 11.608 10.737 -1.3999 1.9661 -0.5732 10868TIP3 H289179 7.499 11.475 10.792 1.8856 1.4364 1.0950 10869TIP3 OH289180 10.551 8.791 4.110 0.2887 -0.2244 0.3423 10869TIP3 H189181 10.535 8.697 4.115 -0.0460 -0.1076 2.0960 10869TIP3 H289182 10.613 8.809 4.181 -0.4096 1.0220 0.6733 10870TIP3 OH289183 6.641 7.610 0.625 0.5763 0.0269 -0.6777 10870TIP3 H189184 6.568 7.672 0.622 -0.9569 -1.5698 0.8834 10870TIP3 H289185 6.601 7.526 0.601 1.8168 -0.9442 0.5391 10871TIP3 OH289186 4.085 9.060 11.850 0.5452 0.0659 0.2682 10871TIP3 H189187 4.049 9.146 11.870 -0.7214 -0.4807 0.4265 10871TIP3 H289188 4.176 9.077 11.825 -0.0740 1.6221 -1.1306 10872TIP3 OH289189 6.592 4.722 9.953 -0.5710 0.3478 -0.4585 10872TIP3 H189190 6.659 4.765 9.901 -0.4518 -0.0192 -0.6097 10872TIP3 H289191 6.634 4.703 10.036 -0.7713 0.9650 -0.2096 10873TIP3 OH289192 11.294 11.698 10.862 0.0309 0.0255 -0.2850 10873TIP3 H189193 11.321 11.785 10.891 2.2133 -0.0980 -1.6595 10873TIP3 H289194 11.376 11.655 10.836 -1.0713 -2.1537 -0.4244 10874TIP3 OH289195 1.950 5.555 11.999 0.2751 0.0169 -0.1431 10874TIP3 H189196 2.032 5.597 11.975 0.9046 -0.7110 0.6599 10874TIP3 H289197 1.882 5.607 11.955 1.2289 -0.1149 -1.8535 10875TIP3 OH289198 9.603 0.382 0.233 -0.0637 -0.2864 0.0296 10875TIP3 H189199 9.669 0.375 0.163 2.1422 -0.6784 2.0111 10875TIP3 H289200 9.649 0.352 0.312 -1.8794 1.6975 1.9870 10876TIP3 OH289201 0.095 7.372 0.320 -0.6702 0.3508 -0.0640 10876TIP3 H189202 0.108 7.446 0.379 0.4269 -0.5258 0.8408 10876TIP3 H289203 0.167 7.377 0.258 0.1370 -0.6539 0.7699 10877TIP3 OH289204 0.587 11.542 2.006 0.2044 -0.5156 0.0486 10877TIP3 H189205 0.678 11.572 2.015 -0.5843 2.0026 0.3690 10877TIP3 H289206 0.543 11.612 1.959 -2.1825 -0.3558 2.2712 10878TIP3 OH289207 3.056 1.721 12.684 -0.7578 0.4676 -0.9791 10878TIP3 H189208 3.116 1.648 12.669 -1.9853 -0.8083 -0.0656 10878TIP3 H289209 3.068 1.743 12.776 -0.9963 0.8435 -1.0370 10879TIP3 OH289210 5.434 2.115 1.183 0.3635 -0.0792 -0.5521 10879TIP3 H189211 5.463 2.205 1.171 -1.7130 0.8372 0.7136 10879TIP3 H289212 5.372 2.100 1.112 -0.4216 0.0542 0.0826 10880TIP3 OH289213 2.321 8.283 10.922 0.1041 0.2591 -0.2044 10880TIP3 H189214 2.312 8.188 10.912 -2.0309 0.0716 2.4469 10880TIP3 H289215 2.274 8.319 10.846 -0.1254 -0.8064 -0.5872 10881TIP3 OH289216 10.347 8.538 8.778 -0.3116 -0.1847 -0.2570 10881TIP3 H189217 10.263 8.557 8.737 -1.1557 -0.5216 1.2182 10881TIP3 H289218 10.324 8.499 8.863 1.2943 1.2634 0.9324 10882TIP3 OH289219 5.750 0.168 10.339 0.6939 0.3341 -0.2600 10882TIP3 H189220 5.713 0.083 10.361 -0.4974 1.3623 2.1206 10882TIP3 H289221 5.837 0.168 10.378 1.3758 -0.3613 -1.7256 10883TIP3 OH289222 6.404 1.101 9.139 -0.3159 0.1525 -0.1515 10883TIP3 H189223 6.322 1.066 9.104 0.7440 -1.3659 -1.2669 10883TIP3 H289224 6.387 1.114 9.232 -2.2655 1.3214 -0.6158 10884TIP3 OH289225 11.000 2.497 2.505 -0.0736 0.1414 -0.1016 10884TIP3 H189226 11.047 2.559 2.449 0.9995 -1.0279 -0.5268 10884TIP3 H289227 11.010 2.412 2.461 0.0882 -0.6682 1.4403 10885TIP3 OH289228 10.060 1.023 2.895 -0.3614 -0.4102 0.4282 10885TIP3 H189229 10.075 1.098 2.953 -0.0422 -0.8686 0.9431 10885TIP3 H289230 10.101 0.949 2.940 -2.2890 -1.2927 0.8343 10886TIP3 OH289231 1.172 1.386 1.212 0.0127 0.4929 -0.0906 10886TIP3 H189232 1.172 1.296 1.243 -0.3922 -0.0325 -1.5328 10886TIP3 H289233 1.253 1.423 1.246 0.2586 -0.4624 0.3874 10887TIP3 OH289234 4.796 0.372 11.874 0.5129 -0.0239 -0.3732 10887TIP3 H189235 4.836 0.380 11.960 -0.6367 0.4607 0.1336 10887TIP3 H289236 4.832 0.290 11.838 0.4378 -0.6215 0.8675 10888TIP3 OH289237 9.569 5.249 10.770 -0.1383 0.4345 -0.3873 10888TIP3 H189238 9.516 5.211 10.699 1.3431 -3.1708 0.1986 10888TIP3 H289239 9.508 5.254 10.844 -0.7776 0.6802 -0.9147 10889TIP3 OH289240 3.510 9.274 0.935 -0.5702 0.1633 0.5346 10889TIP3 H189241 3.553 9.292 0.852 -2.3979 0.8867 -0.3036 10889TIP3 H289242 3.510 9.179 0.942 1.0678 0.1398 0.5453 10890TIP3 OH289243 3.789 0.772 9.979 -0.0109 -0.1432 -0.6134 10890TIP3 H189244 3.733 0.845 9.953 -2.7866 -0.5095 3.3810 10890TIP3 H289245 3.859 0.813 10.030 -0.0172 -0.0644 -0.6690 10891TIP3 OH289246 10.315 6.922 10.737 -0.1550 -0.1652 -0.3783 10891TIP3 H189247 10.357 6.836 10.732 -1.3196 -0.7148 -1.2369 10891TIP3 H289248 10.381 6.983 10.703 1.4084 -0.3873 2.0285 10892TIP3 OH289249 7.903 9.862 10.398 -0.2110 0.2038 -0.0424 10892TIP3 H189250 7.826 9.882 10.346 0.5190 -0.6200 -1.5327 10892TIP3 H289251 7.973 9.916 10.360 0.4755 -0.8733 -0.3857 10893TIP3 OH289252 5.472 7.909 11.107 0.0880 -0.3585 0.0205 10893TIP3 H189253 5.450 7.895 11.199 -1.5915 -1.5214 -0.5167 10893TIP3 H289254 5.477 7.821 11.070 -0.1960 0.1163 -1.2004 10894TIP3 OH289255 2.571 3.724 3.976 -0.1051 -0.6035 -0.1782 10894TIP3 H189256 2.632 3.748 4.045 -0.0869 -0.1861 -0.3336 10894TIP3 H289257 2.624 3.727 3.895 -0.5104 0.5696 -0.4176 10895TIP3 OH289258 2.755 9.270 0.720 0.0370 0.2036 0.2478 10895TIP3 H189259 2.798 9.249 0.637 -0.0208 -0.3668 0.3575 10895TIP3 H289260 2.822 9.318 0.769 1.2031 -2.0861 1.0758 10896TIP3 OH289261 4.962 9.588 1.987 -0.5891 -0.4844 -0.1404 10896TIP3 H189262 4.870 9.575 2.011 -0.2654 -1.4901 0.6701 10896TIP3 H289263 5.006 9.605 2.071 0.1358 -1.1247 -0.3820 10897TIP3 OH289264 6.685 2.378 12.640 -0.1645 0.5961 0.1850 10897TIP3 H189265 6.692 2.416 12.553 -0.3355 -1.3496 -0.7484 10897TIP3 H289266 6.765 2.327 12.650 -0.7563 -0.3028 0.5557 10898TIP3 OH289267 10.283 7.071 10.221 0.7059 -0.0694 0.2769 10898TIP3 H189268 10.361 7.016 10.210 -1.3372 -3.0586 -0.1512 10898TIP3 H289269 10.235 7.030 10.293 -0.7186 1.4838 0.2686 10899TIP3 OH289270 10.715 0.284 9.362 -0.3840 -0.1239 -0.3853 10899TIP3 H189271 10.664 0.263 9.283 -0.6713 0.3665 -0.3389 10899TIP3 H289272 10.653 0.272 9.434 0.5324 -2.9324 0.0250 10900TIP3 OH289273 2.466 1.411 8.308 -0.2586 -0.3210 -0.0247 10900TIP3 H189274 2.443 1.491 8.261 -2.2540 -0.1650 1.0872 10900TIP3 H289275 2.540 1.436 8.364 -0.5115 0.6079 -0.0833 10901TIP3 OH289276 6.440 2.192 2.435 -0.2743 -0.1426 0.6142 10901TIP3 H189277 6.483 2.186 2.349 0.2608 0.3097 0.8437 10901TIP3 H289278 6.359 2.240 2.418 0.0133 0.2787 0.4277 10902TIP3 OH289279 1.164 9.813 3.019 -0.0814 0.7102 -0.2754 10902TIP3 H189280 1.188 9.723 3.002 0.2648 0.5354 1.0067 10902TIP3 H289281 1.135 9.847 2.934 -2.5721 -1.3054 -0.3501 10903TIP3 OH289282 6.563 4.592 10.592 -0.8945 0.8466 0.3153 10903TIP3 H189283 6.570 4.498 10.610 -1.1056 0.7356 -0.1567 10903TIP3 H289284 6.650 4.618 10.564 -0.4815 1.0860 1.7505 10904TIP3 OH289285 2.973 3.201 2.582 -0.4954 0.0528 -0.4382 10904TIP3 H189286 3.059 3.240 2.570 -0.4053 0.1464 0.4732 10904TIP3 H289287 2.935 3.198 2.494 0.0792 0.8427 -0.7160 10905TIP3 OH289288 3.187 0.584 3.829 0.6490 -0.1730 0.5507 10905TIP3 H189289 3.121 0.528 3.870 -0.4439 0.7782 0.1423 10905TIP3 H289290 3.155 0.673 3.843 0.8486 0.2395 -1.2843 10906TIP3 OH289291 2.946 3.061 2.137 -0.7836 0.1850 0.0593 10906TIP3 H189292 2.969 3.131 2.076 -0.4871 0.7592 0.8177 10906TIP3 H289293 2.938 2.983 2.082 -2.0315 0.9737 -0.9446 10907TIP3 OH289294 11.460 4.783 0.023 0.3578 0.3807 -0.2797 10907TIP3 H189295 11.519 4.775 0.098 -0.0863 -1.0666 -0.0511 10907TIP3 H289296 11.395 4.848 0.051 -0.9597 -1.5251 1.4442 10908TIP3 OH289297 7.035 6.159 2.226 -0.1725 0.0262 -0.0002 10908TIP3 H189298 6.959 6.187 2.277 0.7506 1.3310 0.7340 10908TIP3 H289299 7.101 6.137 2.291 0.3015 -0.4600 -0.6289 10909TIP3 OH289300 0.243 6.235 12.883 -0.7419 0.0576 0.4400 10909TIP3 H189301 0.259 6.143 12.863 0.0411 0.1155 0.7643 10909TIP3 H289302 0.307 6.282 12.830 -0.8175 0.3872 0.6397 10910TIP3 OH289303 4.656 0.418 13.002 -0.5320 -0.2555 0.5571 10910TIP3 H189304 4.666 0.492 12.942 0.8964 0.4281 1.5775 10910TIP3 H289305 4.696 0.448 13.083 -1.0993 -1.6989 1.3980 10911TIP3 OH289306 3.356 1.409 0.528 0.4910 0.0509 0.2202 10911TIP3 H189307 3.315 1.454 0.455 1.9749 2.1751 0.5866 10911TIP3 H289308 3.448 1.401 0.502 0.3023 -3.0326 0.1222 10912TIP3 OH289309 7.807 9.397 0.359 -0.3050 -0.1146 0.6638 10912TIP3 H189310 7.828 9.464 0.294 -0.2966 -1.0151 -0.2846 10912TIP3 H289311 7.881 9.399 0.420 1.6545 -1.8126 -1.4785 10913TIP3 OH289312 5.980 10.521 11.944 0.4957 0.2678 0.1465 10913TIP3 H189313 6.013 10.610 11.951 0.3827 0.2514 1.1487 10913TIP3 H289314 6.051 10.466 11.978 1.0004 -0.1425 -1.4874 10914TIP3 OH289315 3.765 1.527 11.987 0.6669 -0.5816 -0.2021 10914TIP3 H189316 3.856 1.519 12.016 0.4518 -0.3331 0.5440 10914TIP3 H289317 3.740 1.437 11.965 0.2859 -1.1053 2.0891 10915TIP3 OH289318 3.917 5.795 0.605 0.3314 0.1481 -0.2859 10915TIP3 H189319 3.902 5.812 0.697 1.1041 -0.5474 -0.0157 10915TIP3 H289320 3.984 5.727 0.604 -0.9974 -1.2313 -1.3217 10916TIP3 OH289321 9.214 4.664 10.076 -0.0734 -0.3825 -0.0026 10916TIP3 H189322 9.253 4.748 10.100 -1.7643 0.0913 1.3323 10916TIP3 H289323 9.185 4.626 10.159 -1.0532 -1.3926 -0.7688 10917TIP3 OH289324 11.781 10.000 9.572 0.3373 0.1653 0.7676 10917TIP3 H189325 11.799 9.906 9.576 -0.0606 -0.0633 -1.4518 10917TIP3 H289326 11.763 10.017 9.480 1.0154 2.5528 1.0008 10918TIP3 OH289327 3.660 3.757 3.038 -0.0606 -0.1056 0.2485 10918TIP3 H189328 3.594 3.822 3.018 0.2402 0.1369 0.0391 10918TIP3 H289329 3.660 3.751 3.134 -1.4218 -1.1876 0.2184 10919TIP3 OH289330 5.135 7.851 4.531 0.4918 0.5324 0.5457 10919TIP3 H189331 5.141 7.944 4.509 0.4901 -0.1635 -2.9886 10919TIP3 H289332 5.041 7.835 4.542 0.2364 0.5462 -1.2945 10920TIP3 OH289333 2.934 4.753 12.261 0.5162 0.2915 0.1858 10920TIP3 H189334 2.902 4.742 12.350 -0.8257 -0.7453 -0.3902 10920TIP3 H289335 2.858 4.735 12.206 1.2643 1.0935 -1.1768 10921TIP3 OH289336 3.055 9.991 12.760 -0.5501 -0.2541 0.5935 10921TIP3 H189337 2.983 9.936 12.729 0.4842 0.4455 -3.6663 10921TIP3 H289338 3.133 9.938 12.746 0.1436 0.9172 -0.1017 10922TIP3 OH289339 2.637 10.360 9.694 0.3679 -0.0501 0.1306 10922TIP3 H189340 2.702 10.321 9.636 -0.8863 -0.6961 -0.8808 10922TIP3 H289341 2.689 10.397 9.766 1.7442 -1.8442 0.1297 10923TIP3 OH289342 1.488 10.859 8.174 -0.4709 0.4968 0.3614 10923TIP3 H189343 1.575 10.823 8.158 -0.9265 0.0156 -1.2079 10923TIP3 H289344 1.438 10.787 8.212 -0.6053 0.2863 -0.1990 10924TIP3 OH289345 1.963 7.053 2.938 0.3030 -0.4362 0.2893 10924TIP3 H189346 1.991 6.962 2.927 0.8369 -0.0097 -2.8643 10924TIP3 H289347 1.868 7.047 2.952 -0.0914 -1.4738 -2.3439 10925TIP3 OH289348 6.301 1.976 13.046 0.0550 0.2851 0.1398 10925TIP3 H189349 6.348 1.983 13.129 0.3714 1.4884 -0.1297 10925TIP3 H289350 6.292 1.881 13.032 -1.2307 0.0322 2.2179 10926TIP3 OH289351 4.803 0.391 0.627 0.2667 0.0730 0.7361 10926TIP3 H189352 4.852 0.398 0.545 -0.7262 -1.5080 -0.0308 10926TIP3 H289353 4.857 0.336 0.683 0.2492 -0.1125 0.5730 10927TIP3 OH289354 11.536 8.256 10.720 -0.3062 -0.1267 0.3907 10927TIP3 H189355 11.457 8.220 10.680 0.2553 0.0732 -0.9687 10927TIP3 H289356 11.586 8.179 10.746 -0.0792 -0.3150 -0.5481 10928TIP3 OH289357 9.005 4.227 11.953 1.0048 0.1381 0.1596 10928TIP3 H189358 9.013 4.134 11.975 -0.7265 0.0491 0.5164 10928TIP3 H289359 8.955 4.264 12.025 1.9482 1.4357 0.1801 10929TIP3 OH289360 9.601 10.563 3.445 0.1762 0.6824 0.1112 10929TIP3 H189361 9.564 10.492 3.498 -0.4109 2.3667 2.0975 10929TIP3 H289362 9.525 10.608 3.409 0.5535 0.2092 -1.3563 10930TIP3 OH289363 3.707 4.115 0.083 0.1289 0.0766 0.1783 10930TIP3 H189364 3.713 4.152 0.171 0.3207 1.8343 -0.5282 10930TIP3 H289365 3.787 4.064 0.073 1.0942 1.5073 0.3386 10931TIP3 OH289366 11.740 0.353 1.507 -0.5030 0.0823 0.0484 10931TIP3 H189367 11.730 0.298 1.429 -0.0577 -1.1661 0.8479 10931TIP3 H289368 11.661 0.408 1.507 0.5582 1.7922 -2.5225 10932TIP3 OH289369 4.673 9.728 0.766 0.3058 0.5492 0.5335 10932TIP3 H189370 4.651 9.643 0.805 0.5362 0.6304 0.8383 10932TIP3 H289371 4.692 9.708 0.674 2.2663 -0.0289 1.0228 10933TIP3 OH289372 4.080 2.000 11.432 -0.8495 -0.5447 -0.3743 10933TIP3 H189373 4.076 1.956 11.347 0.4707 -0.7948 -0.3417 10933TIP3 H289374 4.049 1.934 11.494 -1.0717 -0.6329 -0.5789 10934TIP3 OH289375 4.166 9.936 4.950 0.2307 0.3254 -0.4722 10934TIP3 H189376 4.081 9.969 4.919 1.6312 2.3854 -2.4611 10934TIP3 H289377 4.192 9.998 5.019 0.3207 -0.0408 -0.1775 10935TIP3 OH289378 0.049 8.943 9.999 -0.4503 0.5581 0.0870 10935TIP3 H189379 0.023 8.998 10.074 -0.8050 -0.2998 0.6102 10935TIP3 H289380 -0.029 8.942 9.943 -0.3495 0.8105 -0.0584 10936TIP3 OH289381 8.280 8.584 0.444 0.4555 -0.2555 -0.0870 10936TIP3 H189382 8.260 8.495 0.472 -2.1193 -0.0192 -0.9282 10936TIP3 H289383 8.252 8.587 0.352 1.6787 1.1010 -0.4590 10937TIP3 OH289384 7.438 4.331 1.021 0.0248 -0.1690 0.5014 10937TIP3 H189385 7.458 4.244 1.054 0.6965 -0.0362 0.4635 10937TIP3 H289386 7.444 4.323 0.926 -2.1702 -0.6167 0.3397 10938TIP3 OH289387 4.243 1.885 2.999 -0.1518 -0.2431 0.4123 10938TIP3 H189388 4.225 1.852 2.911 -0.2207 0.8535 -0.0091 10938TIP3 H289389 4.327 1.847 3.023 -0.6256 -1.3836 0.3079 10939TIP3 OH289390 5.506 7.360 3.349 0.0169 -0.0362 0.2864 10939TIP3 H189391 5.596 7.371 3.381 0.0471 0.2021 0.1238 10939TIP3 H289392 5.473 7.283 3.395 -0.7276 1.5776 2.6508 10940TIP3 OH289393 6.238 2.842 0.214 -0.0932 0.2438 0.7083 10940TIP3 H189394 6.196 2.911 0.163 3.0447 1.5042 -0.3920 10940TIP3 H289395 6.205 2.760 0.177 -2.2385 1.0964 0.6041 10941TIP3 OH289396 10.753 1.487 9.305 0.5302 0.5805 0.4868 10941TIP3 H189397 10.738 1.445 9.220 2.9738 1.9809 -0.7433 10941TIP3 H289398 10.800 1.568 9.284 2.0635 0.5227 3.2278 10942TIP3 OH289399 0.808 0.800 0.645 -0.5034 0.0565 -0.2589 10942TIP3 H189400 0.715 0.798 0.626 -0.5428 -0.8836 -0.0300 10942TIP3 H289401 0.828 0.892 0.664 -1.5314 0.1324 0.4743 10943TIP3 OH289402 8.395 2.314 11.615 -0.2725 0.3963 0.5636 10943TIP3 H189403 8.482 2.297 11.650 0.3681 0.6861 -0.8068 10943TIP3 H289404 8.396 2.273 11.529 -1.5764 0.2166 0.6150 10944TIP3 OH289405 7.475 7.682 5.172 0.2379 -0.5364 -0.4170 10944TIP3 H189406 7.496 7.632 5.092 -2.5091 -0.2943 -1.4012 10944TIP3 H289407 7.422 7.621 5.224 -0.0085 0.1090 0.0891 10945TIP3 OH289408 1.164 8.891 4.190 1.2232 -0.3465 0.2906 10945TIP3 H189409 1.169 8.797 4.173 -0.0348 -0.6446 1.4410 10945TIP3 H289410 1.200 8.903 4.278 -1.4031 -0.2282 1.4408 10946TIP3 OH289411 4.730 3.327 1.460 0.0592 -0.0778 0.3530 10946TIP3 H189412 4.792 3.372 1.403 -0.5177 -0.1232 -0.3260 10946TIP3 H289413 4.668 3.286 1.400 -0.6705 0.0244 1.0192 10947TIP3 OH289414 8.529 6.494 12.785 0.4524 -0.3469 -0.1449 10947TIP3 H189415 8.532 6.543 12.868 1.5978 -1.6374 0.6036 10947TIP3 H289416 8.443 6.452 12.786 0.5727 -0.5838 0.5230 10948TIP3 OH289417 5.079 8.909 13.042 -0.4571 0.1684 0.3760 10948TIP3 H189418 5.096 8.927 12.949 -1.2014 -0.1615 0.1723 10948TIP3 H289419 5.057 8.995 13.079 -1.9355 0.0319 -0.1446 10949TIP3 OH289420 2.664 10.536 1.944 -0.4578 0.2996 -0.2852 10949TIP3 H189421 2.601 10.570 2.007 0.6434 -2.4895 2.5968 10949TIP3 H289422 2.675 10.444 1.968 5.0215 0.6328 -0.0981 10950TIP3 OH289423 7.389 0.368 3.138 -0.2740 -0.1875 -0.2567 10950TIP3 H189424 7.433 0.334 3.215 -0.7948 -0.1797 0.0478 10950TIP3 H289425 7.405 0.462 3.139 -0.0197 -0.2279 -0.3339 10951TIP3 OH289426 6.031 1.940 2.919 -0.2076 -0.4561 -0.0612 10951TIP3 H189427 5.981 1.867 2.882 -0.5142 -0.2056 -0.1459 10951TIP3 H289428 6.055 1.910 3.006 -0.2019 -0.7205 -0.1512 10952TIP3 OH289429 0.736 9.661 2.131 -0.7269 -0.1440 -0.6350 10952TIP3 H189430 0.803 9.624 2.075 1.8214 0.8286 1.5274 10952TIP3 H289431 0.707 9.740 2.085 1.3207 0.6569 -0.6652 10953TIP3 OH289432 10.680 9.748 3.713 0.0969 0.1333 0.0729 10953TIP3 H189433 10.649 9.826 3.666 2.0208 0.2289 -1.1744 10953TIP3 H289434 10.600 9.697 3.730 -0.9802 1.4038 -0.9170 10954TIP3 OH289435 5.411 2.781 0.827 0.3991 0.5100 0.0804 10954TIP3 H189436 5.371 2.801 0.742 1.9126 -0.6926 -0.9737 10954TIP3 H289437 5.498 2.821 0.823 1.4101 -1.5183 0.0389 10955TIP3 OH289438 11.184 7.319 3.948 -0.1230 -0.3462 0.2092 10955TIP3 H189439 11.120 7.254 3.978 -0.4676 0.4178 1.1880 10955TIP3 H289440 11.140 7.403 3.962 0.6983 0.1451 -0.1195 10956TIP3 OH289441 8.212 1.341 0.060 0.1386 -0.6405 -0.5366 10956TIP3 H189442 8.218 1.319 -0.033 -1.1433 0.6042 -0.9456 10956TIP3 H289443 8.185 1.432 0.062 0.1530 -0.6377 1.0732 10957TIP3 OH289444 10.173 11.518 8.436 0.3248 0.1715 0.3270 10957TIP3 H189445 10.112 11.563 8.494 -0.7466 -0.9169 0.0790 10957TIP3 H289446 10.204 11.586 8.377 -2.9004 0.2701 -1.4423 10958TIP3 OH289447 2.931 6.869 1.813 0.2343 -0.4180 -0.0243 10958TIP3 H189448 2.870 6.912 1.754 0.5131 -0.9240 -0.6917 10958TIP3 H289449 2.921 6.776 1.796 -0.2758 -0.6376 1.3221 10959TIP3 OH289450 5.417 2.485 2.560 -0.1064 -0.0848 -0.5903 10959TIP3 H189451 5.440 2.393 2.562 -0.1425 -0.0854 -0.2580 10959TIP3 H289452 5.366 2.495 2.479 -0.0892 -0.3508 -0.6345 10960TIP3 OH289453 10.005 5.101 3.557 -0.1297 0.5503 0.4881 10960TIP3 H189454 10.019 5.021 3.506 -0.5008 1.9167 -1.9117 10960TIP3 H289455 9.918 5.091 3.596 -0.8211 0.3792 -1.0447 10961TIP3 OH289456 6.497 3.577 0.844 0.5990 -0.1755 0.3987 10961TIP3 H189457 6.532 3.662 0.868 -0.6432 0.0791 1.4371 10961TIP3 H289458 6.404 3.593 0.827 0.0379 -1.5215 1.9639 10962TIP3 OH289459 0.570 11.600 4.299 0.1444 0.2164 0.5361 10962TIP3 H189460 0.601 11.590 4.209 -1.1064 0.5681 0.0465 10962TIP3 H289461 0.649 11.623 4.349 0.9464 -0.5164 -0.3606 10963TIP3 OH289462 8.924 11.763 3.845 -0.1850 -0.1174 0.2417 10963TIP3 H189463 8.914 11.749 3.751 0.0252 -0.8150 0.3167 10963TIP3 H289464 8.954 11.678 3.879 -1.8138 -0.3562 1.1801 10964TIP3 OH289465 7.602 9.881 8.795 0.2755 0.3765 0.4815 10964TIP3 H189466 7.654 9.929 8.731 -0.6251 0.8574 0.0903 10964TIP3 H289467 7.609 9.789 8.769 0.3163 0.5210 -0.0114 10965TIP3 OH289468 6.100 4.484 3.505 0.0413 -0.5238 -0.3550 10965TIP3 H189469 6.149 4.540 3.565 0.8716 0.2477 -1.7056 10965TIP3 H289470 6.049 4.546 3.452 -1.5763 -1.2540 0.2892 10966TIP3 OH289471 9.698 1.160 12.926 -0.5908 -0.0198 0.1594 10966TIP3 H189472 9.785 1.154 12.886 -0.0403 0.3451 1.2639 10966TIP3 H289473 9.709 1.125 13.014 -1.7483 -0.6874 0.0599 10967TIP3 OH289474 10.272 2.442 0.806 -0.0041 -0.1467 0.2202 10967TIP3 H189475 10.245 2.529 0.834 0.5566 0.5051 -1.1675 10967TIP3 H289476 10.328 2.410 0.876 0.6547 1.0633 0.2690 10968TIP3 OH289477 4.712 6.735 4.569 0.1872 0.5407 0.3174 10968TIP3 H189478 4.716 6.697 4.482 -1.6976 0.6965 0.1162 10968TIP3 H289479 4.755 6.671 4.626 1.0874 0.2666 -0.6598 10969TIP3 OH289480 0.656 9.001 10.650 0.0075 0.1375 0.1655 10969TIP3 H189481 0.644 9.090 10.684 0.4556 0.3836 -0.3139 10969TIP3 H289482 0.670 8.947 10.728 -1.0510 0.3463 0.5300 10970TIP3 OH289483 8.184 4.333 9.430 -0.0694 -0.1264 -0.0196 10970TIP3 H189484 8.182 4.428 9.442 1.4111 0.0586 -0.9544 10970TIP3 H289485 8.216 4.321 9.340 -1.2372 -1.5057 -0.2794 10971TIP3 OH289486 2.419 6.038 9.218 1.2178 0.3985 0.3482 10971TIP3 H189487 2.461 6.055 9.302 1.7074 1.5545 -0.1165 10971TIP3 H289488 2.454 5.953 9.191 0.6515 -0.2441 1.5385 10972TIP3 OH289489 10.435 0.424 12.834 1.0658 -0.0852 -0.0120 10972TIP3 H189490 10.412 0.357 12.899 -0.0737 0.3598 0.0583 10972TIP3 H289491 10.455 0.375 12.754 -1.4503 -0.4589 -0.4710 10973TIP3 OH289492 9.120 2.146 2.508 0.5370 0.1537 -0.5308 10973TIP3 H189493 9.161 2.220 2.551 -0.4674 1.3104 -1.4941 10973TIP3 H289494 9.107 2.174 2.417 0.1891 -1.2154 -0.9370 10974TIP3 OH289495 1.862 9.468 1.027 0.6230 -0.7307 0.1973 10974TIP3 H189496 1.880 9.562 1.025 -0.1478 -0.5412 1.3751 10974TIP3 H289497 1.831 9.448 0.938 -0.8927 0.4954 0.4007 10975TIP3 OH289498 5.993 6.468 10.485 -0.0291 -0.0918 -0.0703 10975TIP3 H189499 5.956 6.403 10.544 0.7216 -1.2723 -0.8673 10975TIP3 H289500 6.052 6.419 10.428 -0.1675 1.1236 -1.3247 10976TIP3 OH289501 3.363 2.935 12.146 -0.3933 -0.0579 0.6680 10976TIP3 H189502 3.369 2.897 12.233 -0.7854 0.4751 0.9316 10976TIP3 H289503 3.271 2.958 12.135 -0.4172 -0.4532 -0.0297 10977TIP3 OH289504 11.481 7.790 3.472 0.0927 -0.0928 -0.1684 10977TIP3 H189505 11.399 7.749 3.501 -1.0033 1.2597 -1.1956 10977TIP3 H289506 11.546 7.720 3.479 -0.9110 -0.9144 1.6820 10978TIP3 OH289507 9.228 11.730 3.093 0.5336 -0.1516 0.5960 10978TIP3 H189508 9.211 11.654 3.038 0.5340 -1.4982 2.3846 10978TIP3 H289509 9.285 11.698 3.163 0.1270 1.3634 1.6882 10979TIP3 OH289510 5.755 5.806 11.779 0.6458 0.3666 -0.1108 10979TIP3 H189511 5.784 5.892 11.811 0.8968 0.5996 -0.9226 10979TIP3 H289512 5.836 5.763 11.750 0.3330 0.5350 -1.2742 10980TIP3 OH289513 6.352 6.366 12.934 0.3216 0.1197 -0.3550 10980TIP3 H189514 6.432 6.335 12.893 -0.3102 2.1967 -3.4859 10980TIP3 H289515 6.357 6.461 12.928 -0.8244 0.4889 2.7117 10981TIP3 OH289516 7.318 9.150 13.093 -0.0268 0.0746 -0.6703 10981TIP3 H189517 7.316 9.186 13.005 -0.3544 0.8896 -0.3416 10981TIP3 H289518 7.409 9.125 13.107 0.1234 0.3936 -1.0680 10982TIP3 OH289519 5.498 8.791 12.885 0.6484 0.3629 0.1168 10982TIP3 H189520 5.421 8.781 12.941 1.4854 -2.2892 0.9496 10982TIP3 H289521 5.467 8.842 12.811 -1.8133 -0.2664 0.6218 10983TIP3 OH289522 5.207 4.745 5.365 -0.2576 0.1163 0.3691 10983TIP3 H189523 5.255 4.810 5.416 0.9363 -0.6918 0.3145 10983TIP3 H289524 5.154 4.796 5.305 1.0842 1.0558 -0.0645 10984TIP3 OH289525 9.301 3.236 1.469 0.5712 0.0475 -0.3595 10984TIP3 H189526 9.304 3.168 1.537 1.3594 -1.0671 -1.4756 10984TIP3 H289527 9.276 3.190 1.389 0.4462 1.2025 -1.0111 10985TIP3 OH289528 6.914 0.225 10.465 0.3268 -0.7992 -0.8615 10985TIP3 H189529 6.903 0.146 10.518 2.2931 -0.8332 -0.4219 10985TIP3 H289530 6.902 0.298 10.526 -1.5638 -0.6945 -1.2822 10986TIP3 OH289531 8.846 3.894 1.770 0.4264 -0.1887 0.5765 10986TIP3 H189532 8.854 3.972 1.716 1.1506 0.6589 1.8346 10986TIP3 H289533 8.758 3.900 1.809 -0.3261 -1.1070 -0.9078 10987TIP3 OH289534 5.634 2.107 1.856 0.1805 -0.2301 0.0477 10987TIP3 H189535 5.719 2.075 1.886 0.7599 2.1995 1.3017 10987TIP3 H289536 5.618 2.185 1.909 -2.4419 -0.1064 -0.7809 10988TIP3 OH289537 7.573 1.221 1.597 0.0187 0.1119 0.2027 10988TIP3 H189538 7.605 1.251 1.512 -0.1113 -1.1345 -0.3080 10988TIP3 H289539 7.505 1.157 1.576 -0.5760 0.3707 1.2592 10989TIP3 OH289540 0.550 5.010 3.868 0.0938 0.2500 0.3033 10989TIP3 H189541 0.556 5.094 3.821 -0.3011 -0.3230 -0.8074 10989TIP3 H289542 0.625 4.960 3.836 0.0987 0.0300 0.6633 10990TIP3 OH289543 10.442 2.820 10.000 -0.2721 0.0447 0.2538 10990TIP3 H189544 10.441 2.872 9.920 2.4082 -1.2369 -0.7330 10990TIP3 H289545 10.484 2.877 10.065 0.4914 -0.0385 -0.1617 10991TIP3 OH289546 9.137 4.034 13.036 -0.0691 0.0793 0.2017 10991TIP3 H189547 9.058 3.983 13.018 0.5777 -0.2797 -1.9298 10991TIP3 H289548 9.201 3.970 13.068 0.0262 -0.0492 -0.2347 10992TIP3 OH289549 6.324 7.836 9.382 -0.0930 -0.1197 0.2945 10992TIP3 H189550 6.366 7.833 9.296 -1.8608 -2.2908 -0.5942 10992TIP3 H289551 6.393 7.864 9.442 0.7344 3.4622 -2.0126 10993TIP3 OH289552 8.487 0.855 13.124 0.7047 0.2026 -0.1587 10993TIP3 H189553 8.543 0.818 13.056 0.9568 1.7613 -0.8524 10993TIP3 H289554 8.525 0.941 13.142 0.5692 -0.1075 1.8845 10994TIP3 OH289555 6.985 2.024 1.802 -0.1164 0.3628 -0.0409 10994TIP3 H189556 6.963 1.980 1.885 -2.0469 -1.1121 -1.2492 10994TIP3 H289557 6.982 2.117 1.823 0.5695 0.0209 1.7896 10995TIP3 OH289558 1.200 4.656 4.750 0.2413 0.1323 0.4014 10995TIP3 H189559 1.185 4.636 4.843 -1.1085 -1.5786 -0.1332 10995TIP3 H289560 1.293 4.675 4.744 0.6409 -1.1730 1.8774 10996TIP3 OH289561 11.620 11.578 3.129 -0.3043 -0.2880 0.5410 10996TIP3 H189562 11.664 11.641 3.072 0.1959 0.3786 1.6424 10996TIP3 H289563 11.560 11.630 3.182 -0.0081 -0.7543 1.3497 10997TIP3 OH289564 5.955 10.013 3.484 0.1848 -0.4407 -0.0067 10997TIP3 H189565 5.982 9.921 3.494 -1.6530 -1.0290 -0.0743 10997TIP3 H289566 5.965 10.031 3.391 0.8994 -0.4432 0.0644 10998TIP3 OH289567 3.817 0.608 1.533 0.2992 -0.2338 0.3026 10998TIP3 H189568 3.855 0.674 1.591 0.8204 -1.4619 1.3827 10998TIP3 H289569 3.879 0.602 1.460 1.7860 -1.5564 1.6024 10999TIP3 OH289570 6.475 2.636 0.751 0.0289 0.1646 0.5254 10999TIP3 H189571 6.386 2.629 0.784 -0.4392 0.5383 -0.6056 10999TIP3 H289572 6.474 2.587 0.669 0.7843 0.4207 0.3549 11000TIP3 OH289573 1.209 2.911 9.466 -0.2071 0.1191 0.2404 11000TIP3 H189574 1.151 2.846 9.506 0.9531 -1.1043 -0.0235 11000TIP3 H289575 1.281 2.921 9.528 0.1922 0.3161 -0.2533 11001TIP3 OH289576 11.754 7.963 11.617 0.1199 0.4726 -0.0031 11001TIP3 H189577 11.733 7.935 11.706 0.2209 2.2282 0.6134 11001TIP3 H289578 11.685 8.025 11.595 -0.6481 -0.8816 -1.6923 11002TIP3 OH289579 6.884 1.213 9.011 0.5116 -0.2778 0.4588 11002TIP3 H189580 6.977 1.234 9.008 0.4388 0.1292 1.0465 11002TIP3 H289581 6.873 1.161 9.090 0.4216 -1.2679 -0.1857 11003TIP3 OH289582 5.213 5.733 11.682 -0.1252 -0.0056 -0.2279 11003TIP3 H189583 5.246 5.820 11.662 -0.1682 0.2590 0.8200 11003TIP3 H289584 5.270 5.674 11.632 0.0270 0.6042 -0.7878 11004TIP3 OH289585 4.829 4.317 11.517 -0.2950 0.1492 -0.3677 11004TIP3 H189586 4.858 4.261 11.445 0.6070 -0.4900 0.4667 11004TIP3 H289587 4.860 4.404 11.494 0.5230 -0.1649 -0.4623 11005TIP3 OH289588 4.165 0.900 12.209 0.3811 0.1092 -0.2257 11005TIP3 H189589 4.144 0.983 12.165 0.1937 0.9957 1.4434 11005TIP3 H289590 4.259 0.906 12.226 0.8260 -1.0494 -2.0843 11006TIP3 OH289591 8.992 1.732 10.293 0.9294 0.0877 -0.1465 11006TIP3 H189592 9.002 1.712 10.386 0.4041 -0.0840 -0.1267 11006TIP3 H289593 8.929 1.668 10.261 0.0515 1.0139 -0.3204 11007TIP3 OH289594 5.191 6.085 0.861 0.1553 0.1347 -0.5909 11007TIP3 H189595 5.254 6.075 0.933 0.2460 -0.4358 -0.7435 11007TIP3 H289596 5.153 5.998 0.850 -1.7301 0.7615 0.4518 11008TIP3 OH289597 0.252 2.368 11.468 0.1392 -0.0547 -0.1498 11008TIP3 H189598 0.253 2.462 11.485 -1.8524 0.1481 -0.9318 11008TIP3 H289599 0.164 2.340 11.492 -0.4550 -1.0546 -3.1051 11009TIP3 OH289600 5.063 2.090 1.190 -0.4392 0.4402 0.4522 11009TIP3 H189601 4.995 2.027 1.213 -0.0692 0.2931 1.1920 11009TIP3 H289602 5.112 2.103 1.272 1.6618 -0.9741 -0.4834 11010TIP3 OH289603 8.306 10.205 12.413 -0.6224 -0.2613 0.4103 11010TIP3 H189604 8.377 10.141 12.402 0.8308 1.3845 -0.3843 11010TIP3 H289605 8.272 10.218 12.324 -1.7445 -0.7943 0.7411 11011TIP3 OH289606 7.274 8.328 0.586 -0.0932 -0.3212 0.4321 11011TIP3 H189607 7.205 8.357 0.645 -0.1980 -2.2505 1.3531 11011TIP3 H289608 7.285 8.400 0.524 -2.5735 0.2672 0.5715 11012TIP3 OH289609 8.027 8.262 0.414 -0.1947 0.2604 0.4079 11012TIP3 H189610 7.993 8.351 0.419 1.5813 1.0367 -0.1829 11012TIP3 H289611 8.049 8.251 0.321 -0.6657 -0.9105 0.4249 11013TIP3 OH289612 11.284 1.134 0.888 -0.2680 0.0307 -0.3222 11013TIP3 H189613 11.192 1.157 0.875 -0.0296 2.3767 1.3756 11013TIP3 H289614 11.285 1.081 0.967 -0.1127 1.0956 0.4250 11014TIP3 OH289615 4.400 10.662 0.965 0.0775 0.0927 0.4137 11014TIP3 H189616 4.318 10.617 0.945 0.8279 -1.7758 1.3705 11014TIP3 H289617 4.396 10.743 0.914 -2.0225 -0.3117 -0.1224 11015TIP3 OH289618 8.782 1.298 8.906 0.0071 -0.2107 -0.3803 11015TIP3 H189619 8.872 1.316 8.879 -0.5332 1.0814 -1.3584 11015TIP3 H289620 8.730 1.309 8.827 -1.1332 -0.0249 0.3762 11016TIP3 OH289621 1.609 7.932 8.785 -0.2575 -0.0211 0.2609 11016TIP3 H189622 1.629 7.957 8.695 -0.3933 -2.3000 -0.4741 11016TIP3 H289623 1.539 7.991 8.812 0.2591 1.1507 -0.8578 11017TIP3 OH289624 7.828 5.874 12.537 0.0974 0.3887 0.3579 11017TIP3 H189625 7.915 5.873 12.499 -0.2372 -0.1154 -0.4168 11017TIP3 H289626 7.769 5.873 12.462 -0.5726 0.0809 0.8782 11018TIP3 OH289627 5.673 6.005 5.280 0.3514 0.3157 0.3202 11018TIP3 H189628 5.647 5.943 5.348 2.8561 -3.2447 -1.6419 11018TIP3 H289629 5.749 6.050 5.316 0.5953 -0.2692 0.5459 11019TIP3 OH289630 1.986 11.421 4.121 0.0252 0.4453 -0.1201 11019TIP3 H189631 1.937 11.394 4.200 0.4440 0.7082 0.2334 11019TIP3 H289632 1.952 11.364 4.052 -1.8675 1.6091 -0.2173 11020TIP3 OH289633 5.515 11.157 4.283 -0.1992 0.3086 0.2102 11020TIP3 H189634 5.547 11.207 4.358 0.3853 1.7633 -0.9439 11020TIP3 H289635 5.593 11.120 4.243 -0.5421 -0.7676 0.4964 11021TIP3 OH289636 7.798 11.373 4.035 -0.1787 0.1897 -0.4563 11021TIP3 H189637 7.819 11.412 3.950 0.8094 0.8879 0.0881 11021TIP3 H289638 7.803 11.446 4.097 1.1513 -0.6732 0.5068 11022TIP3 OH289639 9.388 11.694 1.950 0.4465 0.5131 0.3087 11022TIP3 H189640 9.347 11.612 1.976 -0.3834 0.1566 -1.9320 11022TIP3 H289641 9.482 11.677 1.957 0.2742 0.0570 1.7492 11023TIP3 OH289642 7.476 3.138 8.593 0.2996 0.0046 0.4149 11023TIP3 H189643 7.535 3.211 8.612 -0.0789 0.2186 0.7912 11023TIP3 H289644 7.438 3.159 8.508 -0.5522 0.7481 0.9672 11024TIP3 OH289645 4.618 8.631 3.057 0.5795 -0.0662 0.2608 11024TIP3 H189646 4.552 8.663 2.996 0.5529 0.9444 0.7909 11024TIP3 H289647 4.672 8.708 3.076 0.9890 -0.5231 0.9913 11025TIP3 OH289648 4.408 5.288 4.376 0.1380 -0.1944 0.4025 11025TIP3 H189649 4.334 5.249 4.423 0.0704 0.3059 0.7136 11025TIP3 H289650 4.482 5.276 4.435 0.0736 0.3433 0.5919 11026TIP3 OH289651 10.394 9.266 4.134 0.3314 -0.0877 0.2574 11026TIP3 H189652 10.366 9.354 4.109 2.8188 0.7698 0.1951 11026TIP3 H289653 10.465 9.245 4.073 0.6216 -1.6037 1.0732 11027TIP3 OH289654 6.293 9.020 2.283 0.2779 -0.0909 0.6784 11027TIP3 H189655 6.327 9.055 2.365 -0.4305 0.1431 0.8852 11027TIP3 H289656 6.367 8.976 2.242 1.2633 1.7672 0.3501 11028TIP3 OH289657 4.741 9.919 13.107 0.0721 0.3732 0.2982 11028TIP3 H189658 4.683 9.948 13.178 0.7713 1.6928 0.3593 11028TIP3 H289659 4.810 9.870 13.151 -0.6996 -0.8102 0.2675 11029TIP3 OH289660 2.555 9.534 3.539 -0.5185 0.0913 0.0485 11029TIP3 H189661 2.615 9.534 3.464 -0.2704 -3.2428 0.1248 11029TIP3 H289662 2.503 9.614 3.527 1.4362 1.1810 -2.0359 11030TIP3 OH289663 4.372 2.152 10.566 0.4355 0.0705 -0.1835 11030TIP3 H189664 4.361 2.154 10.661 -2.5842 0.9070 -0.4413 11030TIP3 H289665 4.342 2.238 10.537 0.5928 -0.4404 -1.9529 11031TIP3 OH289666 0.304 0.654 12.024 -0.3095 0.6675 0.0438 11031TIP3 H189667 0.393 0.688 12.025 0.4924 -1.2648 0.3697 11031TIP3 H289668 0.265 0.692 11.946 0.6174 1.9550 0.1717 11032TIP3 OH289669 8.915 10.665 10.043 -0.0172 0.4998 0.1871 11032TIP3 H189670 8.963 10.746 10.025 -0.9048 0.6654 -1.6087 11032TIP3 H289671 8.894 10.629 9.956 0.5006 -1.7642 0.9096 11033TIP3 OH289672 4.992 11.383 2.922 -0.0445 -0.4877 0.0355 11033TIP3 H189673 4.981 11.443 2.848 -1.2449 -1.8761 -0.9559 11033TIP3 H289674 5.059 11.321 2.894 -0.3579 -0.9018 0.1892 11034TIP3 OH289675 7.100 2.895 12.931 0.2987 -0.2642 -0.8413 11034TIP3 H189676 7.107 2.809 12.891 -0.9706 -0.7287 -0.1224 11034TIP3 H289677 7.058 2.879 13.015 -0.2519 1.0934 -0.8304 11035TIP3 OH289678 3.326 7.057 11.850 -0.6638 -0.2522 0.0822 11035TIP3 H189679 3.366 7.034 11.766 -0.9630 -2.0379 0.3909 11035TIP3 H289680 3.348 7.150 11.862 1.0536 -0.4621 -1.0290 11036TIP3 OH289681 5.483 10.533 12.295 -0.9294 -0.3158 0.0330 11036TIP3 H189682 5.427 10.586 12.238 -3.5537 -0.0969 2.5761 11036TIP3 H289683 5.436 10.450 12.304 0.7826 -1.3580 -0.2088 11037TIP3 OH289684 6.679 3.193 1.161 0.1281 -0.1505 -0.2713 11037TIP3 H189685 6.672 3.271 1.106 1.5953 -0.0807 -0.3941 11037TIP3 H289686 6.644 3.220 1.246 2.2584 1.2162 0.2234 11038TIP3 OH289687 11.046 9.134 1.681 0.4448 -0.2630 -0.5708 11038TIP3 H189688 11.086 9.177 1.756 -0.0313 -0.9097 0.0688 11038TIP3 H289689 11.115 9.078 1.646 0.3049 -0.9090 0.1542 11039TIP3 OH289690 10.004 0.334 9.397 0.6402 -0.1908 0.9053 11039TIP3 H189691 9.991 0.352 9.490 1.5846 -2.5403 1.5433 11039TIP3 H289692 9.929 0.280 9.372 -0.9919 2.4684 -0.4356 11040TIP3 OH289693 7.647 6.111 3.970 0.4698 -0.0595 0.3188 11040TIP3 H189694 7.659 6.182 3.907 0.8843 0.3647 0.8649 11040TIP3 H289695 7.669 6.150 4.054 2.7922 -1.3670 0.4092 11041TIP3 OH289696 6.535 10.449 1.921 -0.7596 0.3153 0.3982 11041TIP3 H189697 6.456 10.396 1.912 -0.5570 0.3066 -1.6994 11041TIP3 H289698 6.503 10.533 1.954 -1.5581 0.1211 0.1466 11042TIP3 OH289699 2.945 11.807 11.249 -0.0447 0.2350 -0.0704 11042TIP3 H189700 2.971 11.722 11.282 2.3439 0.9125 -0.0198 11042TIP3 H289701 2.926 11.859 11.328 0.0936 0.2202 -0.0277 11043TIP3 OH289702 2.179 5.765 9.209 0.0188 -0.0758 0.1472 11043TIP3 H189703 2.240 5.694 9.228 0.7093 -0.0271 -1.6349 11043TIP3 H289704 2.232 5.845 9.219 -0.0280 0.0246 -0.3504 11044TIP3 OH289705 8.936 10.056 2.160 0.5303 0.2731 -0.0432 11044TIP3 H189706 8.957 10.108 2.082 1.1482 -1.1442 -0.8555 11044TIP3 H289707 9.017 10.011 2.182 0.1670 0.1010 1.0034 11045TIP3 OH289708 1.550 11.409 11.962 0.0825 -0.1398 -0.1764 11045TIP3 H189709 1.633 11.401 11.915 -0.6629 -0.6800 -1.4508 11045TIP3 H289710 1.484 11.390 11.896 -1.0423 -0.1436 0.9306 11046TIP3 OH289711 9.080 2.596 10.891 0.3232 0.3248 0.3400 11046TIP3 H189712 9.145 2.618 10.825 0.0668 -0.3539 -0.1555 11046TIP3 H289713 9.093 2.502 10.908 0.0552 0.3762 0.8816 11047TIP3 OH289714 5.435 8.000 11.615 -0.0689 -0.2947 0.0631 11047TIP3 H189715 5.346 7.976 11.589 0.0168 -3.2771 1.9736 11047TIP3 H289716 5.424 8.046 11.698 0.0592 3.0964 -1.6302 11048TIP3 OH289717 1.083 5.743 0.573 -0.0239 -0.4816 -0.3048 11048TIP3 H189718 1.155 5.687 0.545 -1.2170 -0.7854 -3.2163 11048TIP3 H289719 1.015 5.682 0.602 -0.0799 -0.3679 -0.1979 11049TIP3 OH289720 8.849 1.865 0.553 -0.2412 -0.0138 0.2669 11049TIP3 H189721 8.864 1.818 0.635 -1.0548 -1.0959 -0.1810 11049TIP3 H289722 8.936 1.893 0.526 0.1910 -0.7168 0.8771 11050TIP3 OH289723 7.409 2.989 4.338 -0.0439 -0.6820 -0.1102 11050TIP3 H189724 7.447 3.036 4.412 0.2053 -0.5706 -0.3053 11050TIP3 H289725 7.428 2.897 4.354 3.3293 -0.4405 -1.8347 11051TIP3 OH289726 9.828 3.273 0.298 -0.3750 0.5148 0.5042 11051TIP3 H189727 9.901 3.235 0.347 -0.3645 0.2916 0.3143 11051TIP3 H289728 9.775 3.198 0.272 0.4224 0.4692 -1.1473 11052TIP3 OH289729 11.520 11.567 2.299 -0.5601 -0.0698 0.3456 11052TIP3 H189730 11.514 11.620 2.379 -0.6615 2.4666 -1.2349 11052TIP3 H289731 11.609 11.531 2.301 0.0733 1.4406 0.7642 11053TIP3 OH289732 10.278 4.728 9.062 -0.3681 0.2956 0.9770 11053TIP3 H189733 10.312 4.810 9.026 1.8291 0.3542 2.9314 11053TIP3 H289734 10.302 4.661 8.998 0.1712 0.8411 0.6032 11054TIP3 OH289735 4.173 9.460 11.867 0.1822 -0.4485 0.0895 11054TIP3 H189736 4.111 9.389 11.857 -0.2992 -0.1299 0.7127 11054TIP3 H289737 4.130 9.536 11.828 1.1839 -0.7220 -1.6943 11055TIP3 OH289738 4.019 9.630 13.116 -1.0228 -0.3177 0.1355 11055TIP3 H189739 3.982 9.586 13.039 -2.2966 3.3789 -1.6101 11055TIP3 H289740 4.097 9.579 13.137 -1.4208 -2.3646 -2.7174 11056TIP3 OH289741 6.646 3.668 4.143 -0.2723 -0.1547 0.0577 11056TIP3 H189742 6.554 3.679 4.167 -0.2521 -0.5602 0.3216 11056TIP3 H289743 6.647 3.592 4.085 -0.4469 1.3320 -1.9887 11057TIP3 OH289744 4.645 4.396 10.410 0.7616 0.3151 0.3127 11057TIP3 H189745 4.693 4.341 10.472 3.0444 0.4571 -1.2324 11057TIP3 H289746 4.579 4.337 10.372 1.6048 -0.6978 0.3903 11058TIP3 OH289747 5.433 3.493 2.251 -0.1177 0.0775 0.0139 11058TIP3 H189748 5.447 3.530 2.164 1.7807 -1.2211 -0.3045 11058TIP3 H289749 5.507 3.432 2.263 -1.2055 -0.9639 1.8808 11059TIP3 OH289750 2.685 8.975 1.057 0.4478 -0.4218 0.0360 11059TIP3 H189751 2.755 8.925 1.098 0.3147 -0.1280 0.6295 11059TIP3 H289752 2.630 9.003 1.129 -0.3991 -0.8149 -0.4375 11060TIP3 OH289753 11.206 4.358 0.814 0.3757 -0.1137 -0.5605 11060TIP3 H189754 11.236 4.296 0.881 -0.4203 -1.5164 -1.4453 11060TIP3 H289755 11.124 4.320 0.782 1.2712 -0.0775 -3.0884 11061TIP3 OH289756 8.521 10.318 12.911 0.4836 -0.3915 0.2552 11061TIP3 H189757 8.604 10.344 12.950 0.1057 0.6498 0.3982 11061TIP3 H289758 8.541 10.303 12.819 0.8806 -0.4368 0.3476 11062TIP3 OH289759 6.627 0.924 8.743 -0.1532 -0.2355 -0.3473 11062TIP3 H189760 6.579 0.957 8.668 -0.1369 -0.8457 -0.6352 11062TIP3 H289761 6.716 0.957 8.733 -0.3798 0.4608 -0.0923 11063TIP3 OH289762 6.390 11.760 3.472 0.5164 0.2617 0.1386 11063TIP3 H189763 6.309 11.796 3.508 1.0057 -0.3489 1.9903 11063TIP3 H289764 6.363 11.712 3.394 -0.4954 2.3523 -0.8791 11064TIP3 OH289765 6.613 3.908 11.737 -0.2646 -0.0325 -0.1526 11064TIP3 H189766 6.662 3.979 11.697 -1.6822 2.2453 1.8554 11064TIP3 H289767 6.661 3.888 11.818 -1.9074 1.4902 1.2921 11065TIP3 OH289768 11.634 8.706 3.330 -0.6886 -0.1825 0.4385 11065TIP3 H189769 11.679 8.685 3.412 0.8405 -2.2156 -0.8514 11065TIP3 H289770 11.597 8.623 3.300 -1.0300 0.4734 -1.0501 11066TIP3 OH289771 8.543 4.350 12.059 0.3370 -0.0624 -0.0816 11066TIP3 H189772 8.547 4.255 12.055 0.8384 -0.0632 0.2456 11066TIP3 H289773 8.455 4.372 12.031 0.4257 -0.5850 -0.7897 11067TIP3 OH289774 2.629 7.194 10.302 0.2429 0.7159 0.0014 11067TIP3 H189775 2.633 7.266 10.364 -0.4645 0.9127 -0.1671 11067TIP3 H289776 2.661 7.118 10.350 -0.0319 0.9232 0.5161 11068TIP3 OH289777 10.970 6.539 11.930 0.1893 0.4596 -0.5582 11068TIP3 H189778 10.963 6.465 11.991 -0.9254 0.8468 -0.1849 11068TIP3 H289779 11.061 6.537 11.901 0.4032 -0.5415 0.0982 11069TIP3 OH289780 6.472 8.675 12.226 0.4688 1.0050 0.2858 11069TIP3 H189781 6.507 8.601 12.275 2.8671 1.7596 -0.1326 11069TIP3 H289782 6.488 8.653 12.134 0.0327 1.4818 0.0934 11070TIP3 OH289783 9.223 2.076 10.420 -0.0743 -0.2213 0.1177 11070TIP3 H189784 9.154 2.075 10.354 -0.2989 -2.0482 0.3294 11070TIP3 H289785 9.196 2.144 10.482 -0.6192 0.4779 -0.8600 11071TIP3 OH289786 9.816 1.635 0.636 0.1166 -0.6141 0.4000 11071TIP3 H189787 9.732 1.591 0.626 0.6608 -1.2600 -1.6611 11071TIP3 H289788 9.881 1.564 0.637 0.7218 -0.0783 1.2393 11072TIP3 OH289789 11.501 2.302 11.239 -0.4339 -0.2405 0.3674 11072TIP3 H189790 11.463 2.218 11.214 -0.0650 -0.4894 0.6296 11072TIP3 H289791 11.594 2.284 11.249 -0.6835 -0.4724 3.1022 11073TIP3 OH289792 6.316 6.734 2.751 -0.2117 -0.4824 -0.2236 11073TIP3 H189793 6.230 6.774 2.740 -0.1187 -0.2854 -0.2437 11073TIP3 H289794 6.368 6.800 2.797 0.3007 -0.0822 -1.3358 11074TIP3 OH289795 4.011 6.120 12.782 0.3351 -0.2598 0.3527 11074TIP3 H189796 4.099 6.147 12.758 0.6648 -0.3948 1.3745 11074TIP3 H289797 3.962 6.201 12.792 0.8333 -0.0965 1.5832 11075TIP3 OH289798 8.473 11.488 4.055 -0.0251 -0.3393 -0.2343 11075TIP3 H189799 8.479 11.402 4.098 1.5623 0.1225 0.5480 11075TIP3 H289800 8.425 11.471 3.974 -2.3445 -1.4003 1.2716 11076TIP3 OH289801 2.770 1.326 4.049 -0.0301 0.1709 -0.0443 11076TIP3 H189802 2.780 1.234 4.023 -0.2600 0.5033 -1.4015 11076TIP3 H289803 2.859 1.355 4.067 0.1495 -0.0879 -0.4822 11077TIP3 OH289804 5.819 11.082 11.605 0.3368 0.1262 0.0859 11077TIP3 H189805 5.725 11.100 11.598 0.4248 0.1219 -1.8396 11077TIP3 H289806 5.861 11.165 11.580 0.7924 -0.5485 -1.5356 11078TIP3 OH289807 11.010 8.015 11.631 0.1523 0.0056 0.2714 11078TIP3 H189808 11.041 8.102 11.608 -2.6063 1.0462 0.1527 11078TIP3 H289809 11.040 7.959 11.560 -0.3091 1.3999 -1.0637 11079TIP3 OH289810 3.403 8.156 3.686 0.4776 -0.1635 0.3127 11079TIP3 H189811 3.325 8.155 3.742 0.8951 0.4129 0.9242 11079TIP3 H289812 3.389 8.230 3.626 0.2095 -0.5359 -0.0881 11080TIP3 OH289813 8.555 5.715 2.942 0.6189 -0.2198 0.1233 11080TIP3 H189814 8.593 5.795 2.906 -0.5217 -0.8986 -2.8339 11080TIP3 H289815 8.494 5.746 3.009 -0.2960 1.5019 -1.4172 11081TIP3 OH289816 7.084 9.688 5.080 -0.0151 0.0022 0.0146 11081TIP3 H189817 7.061 9.602 5.044 0.4732 -1.9481 3.8389 11081TIP3 H289818 7.158 9.718 5.028 -0.2194 -1.8485 -1.4278 11082TIP3 OH289819 4.840 3.256 12.113 0.0537 0.3336 -0.4406 11082TIP3 H189820 4.894 3.185 12.078 -0.7417 0.1863 -1.4078 11082TIP3 H289821 4.812 3.224 12.199 0.6536 -0.0191 -0.3653 11083TIP3 OH289822 5.140 2.786 2.240 0.7418 -0.1941 0.2053 11083TIP3 H189823 5.223 2.758 2.202 1.2462 -0.7882 1.6848 11083TIP3 H289824 5.164 2.855 2.303 0.4891 -2.0838 2.5209 11084TIP3 OH289825 2.880 9.192 3.910 0.8428 -0.5286 -0.5891 11084TIP3 H189826 2.902 9.193 4.004 0.3650 0.2916 -0.4848 11084TIP3 H289827 2.960 9.220 3.866 1.4100 -1.9380 -0.5111 11085TIP3 OH289828 5.029 2.106 8.830 -0.1660 -0.7177 0.2275 11085TIP3 H189829 4.992 2.194 8.824 -0.5435 -0.9332 -0.6551 11085TIP3 H289830 5.055 2.098 8.922 -1.9310 -0.3992 0.7939 11086TIP3 OH289831 2.562 2.568 11.850 0.2726 0.5807 -0.1660 11086TIP3 H189832 2.480 2.521 11.836 1.8227 -2.9501 1.1839 11086TIP3 H289833 2.580 2.613 11.768 -1.8365 -0.5336 -1.3003 11087TIP3 OH289834 6.892 2.427 2.935 -0.0005 0.5565 -0.3042 11087TIP3 H189835 6.822 2.447 2.873 0.0223 -2.9401 -1.6718 11087TIP3 H289836 6.969 2.473 2.899 -0.6575 1.0079 -1.1765 11088TIP3 OH289837 9.535 2.601 0.068 -0.2441 0.6672 -0.2775 11088TIP3 H189838 9.618 2.647 0.054 0.6053 -0.7684 -0.1332 11088TIP3 H289839 9.472 2.671 0.083 0.4621 1.9535 -2.6502 11089TIP3 OH289840 10.282 3.336 12.734 -0.5389 -0.2416 0.6290 11089TIP3 H189841 10.345 3.314 12.666 -1.2858 -1.3892 0.2596 11089TIP3 H289842 10.258 3.427 12.718 -1.2356 -0.6941 -1.1128 11090TIP3 OH289843 5.120 10.168 9.380 0.1413 0.0635 -0.2748 11090TIP3 H189844 5.058 10.233 9.348 0.4531 -0.5792 -2.3843 11090TIP3 H289845 5.202 10.189 9.335 1.2355 0.3320 1.7356 11091TIP3 OH289846 8.669 10.461 11.983 -0.2033 0.8747 -0.3570 11091TIP3 H189847 8.712 10.417 12.056 -1.6848 1.6332 1.0302 11091TIP3 H289848 8.688 10.554 11.997 -1.4291 1.1300 -0.2739 11092TIP3 OH289849 9.448 8.907 8.568 0.1117 0.2339 0.1862 11092TIP3 H189850 9.427 8.849 8.495 1.2966 -0.0791 0.0649 11092TIP3 H289851 9.365 8.920 8.614 -0.2985 -1.0489 -0.1542 11093TIP3 OH289852 1.899 4.690 1.602 -0.1925 -0.2351 0.1659 11093TIP3 H189853 1.873 4.754 1.668 0.0899 1.1427 -1.0147 11093TIP3 H289854 1.851 4.611 1.626 -1.6964 0.8269 0.8320 11094TIP3 OH289855 10.063 9.194 12.243 -0.2636 -0.1318 0.3179 11094TIP3 H189856 10.145 9.178 12.197 0.0542 1.1867 0.4073 11094TIP3 H289857 9.996 9.163 12.183 0.0415 2.9186 -1.7993 11095TIP3 OH289858 1.511 1.748 8.384 -0.0267 0.0991 0.5328 11095TIP3 H189859 1.592 1.781 8.422 0.6803 -2.7135 1.6879 11095TIP3 H289860 1.535 1.666 8.342 -2.1251 -0.4283 0.2165 11096TIP3 OH289861 7.127 3.189 11.164 0.1755 0.2121 -0.1079 11096TIP3 H189862 7.169 3.136 11.232 2.1870 -0.0591 -1.4443 11096TIP3 H289863 7.118 3.129 11.090 -0.1442 1.0068 -0.7241 11097TIP3 OH289864 4.680 1.933 10.061 0.2391 -0.6861 -0.0739 11097TIP3 H189865 4.729 2.014 10.050 1.1322 -1.2646 -0.4692 11097TIP3 H289866 4.728 1.884 10.128 0.4625 -1.4455 -0.7717 11098TIP3 OH289867 6.353 6.764 3.689 -0.0935 0.0607 0.0106 11098TIP3 H189868 6.446 6.770 3.671 -0.2138 0.0197 -0.6488 11098TIP3 H289869 6.344 6.688 3.747 0.0891 -1.0650 -1.3750 11099TIP3 OH289870 8.947 8.979 3.926 0.5406 -0.0342 0.0584 11099TIP3 H189871 8.891 8.928 3.985 -1.5630 2.0462 0.0062 11099TIP3 H289872 8.956 9.064 3.970 0.5993 0.8930 -1.6749 11100TIP3 OH289873 5.841 4.786 2.069 0.5327 0.4466 0.0556 11100TIP3 H189874 5.928 4.750 2.085 0.6983 1.6987 2.3562 11100TIP3 H289875 5.786 4.749 2.138 -0.6633 0.1008 -1.0366 11101TIP3 OH289876 0.236 4.052 1.162 0.1391 -0.3721 0.2414 11101TIP3 H189877 0.184 3.984 1.120 0.0710 -0.9118 1.1713 11101TIP3 H289878 0.176 4.094 1.223 0.7000 -0.7940 1.0944 11102TIP3 OH289879 6.420 5.524 9.644 0.3147 0.1400 0.1801 11102TIP3 H189880 6.336 5.548 9.681 0.5738 0.0796 0.8285 11102TIP3 H289881 6.407 5.525 9.549 0.1251 2.0860 0.1960 11103TIP3 OH289882 4.848 7.416 3.853 -0.0239 -0.2766 0.0603 11103TIP3 H189883 4.845 7.375 3.939 1.0840 2.1449 1.3456 11103TIP3 H289884 4.941 7.414 3.829 -0.1588 0.1479 -0.5225 11104TIP3 OH289885 7.653 4.276 2.967 -0.2523 0.1064 -0.8108 11104TIP3 H189886 7.568 4.319 2.966 -0.0175 0.5994 -0.2500 11104TIP3 H289887 7.653 4.221 2.889 -0.7717 0.7053 -1.2400 11105TIP3 OH289888 7.429 4.933 3.650 -0.3340 -0.1110 0.0099 11105TIP3 H189889 7.433 5.024 3.681 1.6235 -0.1558 0.0072 11105TIP3 H289890 7.452 4.938 3.558 2.4490 -0.8011 0.5753 11106TIP3 OH289891 11.712 5.492 12.836 -0.0191 0.5385 -0.2467 11106TIP3 H189892 11.678 5.569 12.880 -2.7303 -1.0973 0.7240 11106TIP3 H289893 11.768 5.449 12.901 -1.1499 0.0125 0.4094 11107TIP3 OH289894 9.752 1.290 1.257 -0.1483 -0.0870 -0.4529 11107TIP3 H189895 9.735 1.384 1.260 2.9859 0.5727 0.4219 11107TIP3 H289896 9.839 1.283 1.217 0.1177 -2.5267 0.3920 11108TIP3 OH289897 10.179 11.454 9.275 0.2571 -0.1483 -0.6880 11108TIP3 H189898 10.114 11.496 9.219 -1.3815 1.2157 2.0217 11108TIP3 H289899 10.261 11.499 9.255 -0.5614 1.2308 -1.0694 11109TIP3 OH289900 10.378 3.927 3.275 0.5392 -1.0993 -0.7646 11109TIP3 H189901 10.392 4.000 3.215 1.9226 0.3458 1.1734 11109TIP3 H289902 10.316 3.960 3.340 2.1322 -1.1248 0.8494 11110TIP3 OH289903 2.177 7.871 4.045 -0.4814 0.1518 -0.0709 11110TIP3 H189904 2.148 7.962 4.047 -0.6717 0.1083 -0.6546 11110TIP3 H289905 2.257 7.873 3.993 1.6813 0.5613 2.9949 11111TIP3 OH289906 8.580 4.821 13.130 0.3242 0.6279 0.7064 11111TIP3 H189907 8.627 4.788 13.206 1.0221 0.9252 0.4130 11111TIP3 H289908 8.566 4.744 13.075 -2.2062 -0.0388 2.1343 11112TIP3 OH289909 9.443 2.935 2.576 -0.0475 0.9783 0.4660 11112TIP3 H189910 9.373 2.870 2.572 0.3634 0.3894 2.1705 11112TIP3 H289911 9.524 2.885 2.560 0.1900 1.2182 0.8941 11113TIP3 OH289912 8.224 8.253 1.017 0.6003 -0.0651 0.0464 11113TIP3 H189913 8.252 8.258 0.925 0.0545 -1.2860 -0.2056 11113TIP3 H289914 8.179 8.170 1.023 -3.0162 1.7541 0.4236 11114TIP3 OH289915 11.754 5.327 4.301 -0.0560 -0.2988 -0.4710 11114TIP3 H189916 11.823 5.392 4.292 0.2223 -0.6609 -0.9505 11114TIP3 H289917 11.795 5.256 4.350 -1.0063 0.8410 2.1803 11115TIP3 OH289918 11.458 2.643 2.401 0.3231 -0.4488 0.5020 11115TIP3 H189919 11.515 2.681 2.333 -0.7813 -1.4141 -1.0247 11115TIP3 H289920 11.512 2.575 2.441 0.9645 0.0897 0.5899 11116TIP3 OH289921 1.229 7.624 1.349 -0.1713 -0.7287 -0.2008 11116TIP3 H189922 1.149 7.657 1.309 -1.1431 -3.1181 -0.4113 11116TIP3 H289923 1.296 7.635 1.281 -0.4942 0.5017 -0.3375 11117TIP3 OH289924 5.450 2.457 0.858 -0.3672 0.4758 0.0132 11117TIP3 H189925 5.392 2.532 0.874 -0.5101 0.2435 0.6375 11117TIP3 H289926 5.539 2.494 0.864 -0.3926 0.3538 1.8373 11118TIP3 OH289927 8.194 0.548 11.081 0.0458 -0.2578 -0.1929 11118TIP3 H189928 8.190 0.642 11.101 0.3885 -0.7787 2.9051 11118TIP3 H289929 8.285 0.524 11.099 -0.0558 -1.1947 -0.9022 11119TIP3 OH289930 7.119 8.164 9.228 0.1795 0.5291 -0.4937 11119TIP3 H189931 7.056 8.193 9.162 -1.0604 0.9631 0.8244 11119TIP3 H289932 7.152 8.244 9.267 -0.6515 0.2712 0.7930 11120TIP3 OH289933 4.881 11.432 1.828 -0.1249 0.4768 -0.2543 11120TIP3 H189934 4.947 11.468 1.887 -1.1369 1.1239 0.4976 11120TIP3 H289935 4.908 11.463 1.741 0.9331 0.1637 -0.0522 11121TIP3 OH289936 10.783 9.101 1.585 -0.1653 0.5877 0.3073 11121TIP3 H189937 10.766 9.017 1.627 -0.2966 1.1703 1.4534 11121TIP3 H289938 10.874 9.122 1.608 -0.4839 1.2790 0.9850 11122TIP3 OH289939 8.411 7.124 12.269 -0.0734 0.1949 0.3467 11122TIP3 H189940 8.417 7.029 12.269 -1.2208 0.1014 1.1356 11122TIP3 H289941 8.448 7.151 12.353 1.7690 0.5936 -0.5458 11123TIP3 OH289942 9.025 7.955 1.128 0.1624 -0.2391 0.6370 11123TIP3 H189943 9.073 8.027 1.087 -1.1166 0.9304 1.0896 11123TIP3 H289944 9.001 7.988 1.215 -1.6254 -0.6364 0.3481 11124TIP3 OH289945 11.767 5.003 8.047 -0.4555 0.0615 -0.6797 11124TIP3 H189946 11.696 5.051 8.090 0.3623 -0.8717 1.9052 11124TIP3 H289947 11.733 4.914 8.039 -0.4316 0.1311 -1.6013 11125TIP3 OH289948 5.065 8.961 12.410 0.4966 0.3796 -0.1667 11125TIP3 H189949 4.994 9.020 12.384 -0.1216 -0.6353 -0.8171 11125TIP3 H289950 5.036 8.924 12.493 -0.5176 -1.2636 -1.2108 11126TIP3 OH289951 11.538 3.623 1.727 1.0872 -0.2977 -0.2017 11126TIP3 H189952 11.547 3.705 1.679 -3.5068 -0.2670 -1.4735 11126TIP3 H289953 11.555 3.647 1.819 -1.5836 2.6241 -0.2782 11127TIP3 OH289954 6.975 5.991 1.320 -0.1602 0.2726 0.6110 11127TIP3 H189955 7.062 6.022 1.347 0.5687 -1.4179 0.3269 11127TIP3 H289956 6.943 5.943 1.396 0.6052 -1.9118 -0.3633 11128TIP3 OH289957 4.814 9.559 0.521 -0.2998 0.1016 -0.0109 11128TIP3 H189958 4.906 9.565 0.494 -0.7267 2.1195 -1.2586 11128TIP3 H289959 4.772 9.510 0.451 -0.6387 1.6726 -0.9676 11129TIP3 OH289960 4.090 5.637 3.005 0.2404 -0.0710 0.2026 11129TIP3 H189961 4.098 5.688 2.925 -0.2516 0.6177 0.5810 11129TIP3 H289962 4.177 5.642 3.046 0.3992 -0.1564 -0.1202 11130TIP3 OH289963 11.312 11.358 11.560 0.4452 0.6032 0.1450 11130TIP3 H189964 11.265 11.415 11.621 0.0018 1.6876 -1.1790 11130TIP3 H289965 11.243 11.318 11.507 0.9440 2.1807 -1.7957 11131TIP3 OH289966 1.723 0.570 4.090 -0.2647 0.3226 0.0618 11131TIP3 H189967 1.701 0.477 4.083 3.1694 -0.6438 0.4204 11131TIP3 H289968 1.818 0.571 4.101 -0.1610 3.9218 -0.2000 11132TIP3 OH289969 3.316 0.734 10.516 -0.3534 -0.3254 0.1228 11132TIP3 H189970 3.366 0.664 10.473 1.9009 -0.2167 2.3235 11132TIP3 H289971 3.381 0.802 10.535 -1.9552 1.1921 0.4825 11133TIP3 OH289972 8.066 11.089 12.596 0.3417 0.1960 -0.7287 11133TIP3 H189973 8.082 11.006 12.641 -2.4174 -0.5488 -0.9621 11133TIP3 H289974 8.032 11.064 12.510 -2.0922 1.4875 -0.2277 11134TIP3 OH289975 -0.004 3.921 0.310 -0.0267 0.1870 0.1291 11134TIP3 H189976 -0.055 3.990 0.268 0.4384 0.9717 0.8076 11134TIP3 H289977 0.065 3.968 0.357 1.2825 -0.8383 -0.7158 11135TIP3 OH289978 6.717 2.537 4.381 0.4154 -0.1620 0.4257 11135TIP3 H189979 6.771 2.512 4.306 0.2614 0.1267 0.2134 11135TIP3 H289980 6.707 2.456 4.432 0.6478 -0.3245 0.2169 11136TIP3 OH289981 3.651 11.825 10.427 -0.0635 -0.6727 0.1859 11136TIP3 H189982 3.668 11.779 10.510 2.6033 -0.1851 -0.0014 11136TIP3 H289983 3.731 11.812 10.376 0.0960 2.5916 -0.5965 11137TIP3 OH289984 8.492 9.632 1.459 0.3834 -0.2748 -0.2177 11137TIP3 H189985 8.408 9.666 1.489 -0.1308 -1.5370 -0.1245 11137TIP3 H289986 8.470 9.584 1.379 1.1161 -0.1272 -0.5096 11138TIP3 OH289987 6.702 1.823 1.319 0.4171 -0.0090 0.2215 11138TIP3 H189988 6.616 1.839 1.358 -0.2928 -1.6423 -0.5445 11138TIP3 H289989 6.742 1.909 1.311 -1.2955 0.8317 0.2862 11139TIP3 OH289990 6.294 4.780 11.771 0.2743 -0.9148 -0.6220 11139TIP3 H189991 6.289 4.819 11.684 0.1035 1.0521 0.2262 11139TIP3 H289992 6.204 4.756 11.792 -0.5811 2.9172 0.8132 11140TIP3 OH289993 0.961 0.734 8.228 0.0840 0.2477 0.8777 11140TIP3 H189994 0.961 0.826 8.254 -0.6047 1.3539 -2.4921 11140TIP3 H289995 1.011 0.733 8.146 0.4910 -2.4887 1.0688 11141TIP3 OH289996 0.040 0.579 12.158 -0.2068 0.3875 0.3150 11141TIP3 H189997 -0.028 0.518 12.127 -0.3380 -0.1098 1.5108 11141TIP3 H289998 0.037 0.652 12.096 -1.0951 -0.1274 -0.2740 11142TIP3 OH289999 8.989 11.664 2.896 -0.5232 0.5036 0.3751 11142TIP3 H190000 8.921 11.597 2.906 -1.1183 1.2327 1.4739 11142TIP3 H290001 9.067 11.624 2.934 -0.6962 0.1668 0.3814 11143TIP3 OH290002 1.935 7.303 2.566 0.4492 -0.0977 0.1312 11143TIP3 H190003 2.014 7.288 2.513 0.5624 -1.1819 0.5678 11143TIP3 H290004 1.966 7.294 2.657 -0.4709 -2.3856 0.2972 11144TIP3 OH290005 6.450 0.709 10.899 0.3499 -0.4219 -0.8063 11144TIP3 H190006 6.456 0.630 10.953 2.0393 -0.7441 -1.4001 11144TIP3 H290007 6.533 0.755 10.915 0.0479 0.4548 -1.6591 11145TIP3 OH290008 10.140 9.833 11.082 0.5252 0.1957 0.1973 11145TIP3 H190009 10.160 9.923 11.108 -0.4676 0.4294 0.1986 11145TIP3 H290010 10.089 9.797 11.155 -0.0458 0.0010 -0.2905 11146TIP3 OH290011 11.728 8.188 12.263 0.0801 -0.4068 0.1914 11146TIP3 H190012 11.684 8.118 12.313 0.9473 -0.2882 1.1356 11146TIP3 H290013 11.748 8.147 12.179 -0.6893 -0.8515 0.2047 11147TIP3 OH290014 0.719 11.572 2.954 -0.0840 0.1438 -0.0345 11147TIP3 H190015 0.699 11.534 3.039 -0.1527 -1.0497 -0.5602 11147TIP3 H290016 0.704 11.666 2.965 -2.0070 -0.2109 0.7092 11148TIP3 OH290017 2.080 6.538 3.733 -0.1974 0.6362 0.8617 11148TIP3 H190018 2.106 6.513 3.822 3.1699 0.4712 -0.0465 11148TIP3 H290019 2.123 6.621 3.717 0.7493 -0.1685 -1.1725 11149TIP3 OH290020 11.769 11.343 0.010 0.1409 0.4039 0.0369 11149TIP3 H190021 11.812 11.390 0.081 0.4738 0.8606 -0.4617 11149TIP3 H290022 11.785 11.250 0.030 -1.2188 0.4294 1.4615 11150TIP3 OH290023 9.303 5.143 1.039 0.7156 0.1743 -0.0440 11150TIP3 H190024 9.265 5.058 1.063 -1.0861 1.1002 0.6259 11150TIP3 H290025 9.365 5.162 1.110 0.8166 -0.3820 0.0227 11151TIP3 OH290026 0.591 9.983 2.409 -0.3673 0.4827 0.1155 11151TIP3 H190027 0.658 10.011 2.347 1.3149 1.9726 2.4155 11151TIP3 H290028 0.636 9.920 2.465 -1.2853 0.5172 0.9239 11152TIP3 OH290029 9.243 3.616 4.592 -0.3853 -0.2985 -0.1872 11152TIP3 H190030 9.334 3.642 4.583 -0.0604 -1.1386 0.5420 11152TIP3 H290031 9.229 3.551 4.523 -0.4602 -0.0971 -0.3618 11153TIP3 OH290032 11.691 0.895 4.491 0.3951 0.4586 0.7679 11153TIP3 H190033 11.610 0.864 4.450 1.1619 0.1841 -0.6251 11153TIP3 H290034 11.688 0.859 4.580 0.3304 -2.0362 -0.1673 11154TIP3 OH290035 9.767 5.559 11.347 -0.5652 -0.4457 0.4972 11154TIP3 H190036 9.714 5.515 11.281 -0.8509 0.8972 -0.1873 11154TIP3 H290037 9.849 5.582 11.302 -1.6773 2.5975 -0.1659 11155TIP3 OH290038 1.943 7.002 9.328 0.3171 0.2432 -0.4767 11155TIP3 H190039 1.870 7.029 9.384 1.1341 2.1936 -0.2551 11155TIP3 H290040 1.951 7.073 9.264 0.6941 -0.9695 -1.8243 11156TIP3 OH290041 7.300 11.000 1.994 0.6984 0.1233 0.1382 11156TIP3 H190042 7.246 10.974 1.920 0.4933 1.9469 -0.4118 11156TIP3 H290043 7.353 10.923 2.013 -0.1559 -0.8065 -1.0710 11157TIP3 OH290044 10.343 4.201 1.681 -0.0972 -0.0369 0.2038 11157TIP3 H190045 10.290 4.188 1.602 -0.4119 0.2606 0.3600 11157TIP3 H290046 10.288 4.256 1.737 1.0557 1.7278 -0.3228 11158TIP3 OH290047 10.932 1.137 12.065 -0.1427 0.3509 0.1762 11158TIP3 H190048 10.840 1.139 12.091 -0.1188 -2.2072 0.6725 11158TIP3 H290049 10.981 1.134 12.147 0.3810 1.1119 -0.0920 11159TIP3 OH290050 1.975 6.951 0.115 0.2987 0.1545 0.2904 11159TIP3 H190051 2.010 6.978 0.030 -1.1581 -1.7711 -1.0053 11159TIP3 H290052 1.921 7.025 0.143 0.8954 0.8686 -0.3755 11160TIP3 OH290053 8.907 10.819 8.693 0.4855 0.1157 0.4739 11160TIP3 H190054 8.966 10.812 8.619 -1.3875 1.4554 -1.2730 11160TIP3 H290055 8.898 10.729 8.726 0.0687 -0.8372 -2.0363 11161TIP3 OH290056 1.046 4.053 8.977 -0.4640 0.4464 -0.2287 11161TIP3 H190057 0.959 4.091 8.986 0.1394 2.2315 -1.4391 11161TIP3 H290058 1.062 4.051 8.882 0.5304 -0.5072 -0.0597 11162TIP3 OH290059 10.840 3.881 8.531 0.4283 0.4982 -0.0441 11162TIP3 H190060 10.759 3.833 8.548 -0.2192 0.6371 -2.4060 11162TIP3 H290061 10.908 3.813 8.528 -0.0230 0.0561 -0.5437 11163TIP3 OH290062 8.591 7.131 11.904 0.0975 0.6229 -0.3355 11163TIP3 H190063 8.581 7.139 11.999 -0.1608 1.0496 -0.3931 11163TIP3 H290064 8.589 7.037 11.887 -0.6683 0.5677 0.0011 11164TIP3 OH290065 10.197 6.512 12.559 -0.2375 0.6181 0.3900 11164TIP3 H190066 10.143 6.504 12.638 -0.9487 1.7906 0.0454 11164TIP3 H290067 10.261 6.441 12.566 -1.5721 -0.5578 0.9953 11165TIP3 OH290068 6.429 1.740 2.716 -0.4320 -0.1953 0.0379 11165TIP3 H190069 6.389 1.688 2.646 -0.0799 0.0083 -0.3187 11165TIP3 H290070 6.465 1.816 2.671 -0.1842 -0.0711 0.4433 11166TIP3 OH290071 11.110 10.259 3.561 -0.3495 0.0604 0.2119 11166TIP3 H190072 11.057 10.179 3.561 1.9269 -1.5174 0.7265 11166TIP3 H290073 11.052 10.325 3.522 -1.9259 -2.0656 -1.3047 11167TIP3 OH290074 11.284 9.551 1.197 0.2118 0.2331 -0.1788 11167TIP3 H190075 11.364 9.498 1.199 0.9324 1.2278 -1.2232 11167TIP3 H290076 11.316 9.640 1.181 -1.0464 0.8108 0.4359 11168TIP3 OH290077 7.991 10.506 9.379 0.9975 0.2359 -0.0160 11168TIP3 H190078 7.991 10.411 9.390 -0.3110 0.0064 -1.4911 11168TIP3 H290079 8.043 10.520 9.300 0.5539 0.6470 -0.2439 11169TIP3 OH290080 7.509 0.857 1.306 0.4276 0.7856 -0.0048 11169TIP3 H190081 7.463 0.820 1.381 1.3581 0.6319 0.4937 11169TIP3 H290082 7.572 0.790 1.280 0.8718 1.2840 -0.2395 11170TIP3 OH290083 8.839 0.187 3.051 -0.0285 0.2288 0.2574 11170TIP3 H190084 8.835 0.104 3.098 3.0298 0.4308 1.0419 11170TIP3 H290085 8.922 0.185 3.004 0.2775 2.9655 0.5295 11171TIP3 OH290086 4.741 0.454 11.594 0.5007 -0.6431 0.6517 11171TIP3 H190087 4.818 0.413 11.634 0.7994 0.5275 1.3258 11171TIP3 H290088 4.748 0.432 11.501 1.2261 -1.2055 0.8250 11172TIP3 OH290089 1.431 11.641 3.243 -0.5222 -0.5182 0.5800 11172TIP3 H190090 1.379 11.579 3.190 -1.1121 1.9703 -2.0155 11172TIP3 H290091 1.366 11.702 3.279 0.2941 1.0973 -0.5583 11173TIP3 OH290092 5.395 9.893 1.504 0.0141 0.3224 0.1921 11173TIP3 H190093 5.358 9.914 1.590 -0.2435 2.2151 -0.3368 11173TIP3 H290094 5.437 9.809 1.516 0.3280 0.7292 2.2919 11174TIP3 OH290095 3.268 6.334 4.083 0.2243 -0.0497 -0.0190 11174TIP3 H190096 3.203 6.380 4.136 -0.0224 1.5651 -1.6116 11174TIP3 H290097 3.240 6.243 4.086 -1.3041 0.3906 0.4921 11175TIP3 OH290098 11.131 8.691 10.271 0.3104 0.3703 -0.6875 11175TIP3 H190099 11.058 8.628 10.269 0.0436 0.6881 -1.3805 11175TIP3 H290100 11.194 8.656 10.207 0.3567 0.5726 -0.7538 11176TIP3 OH290101 3.988 7.403 3.486 -0.5328 0.2666 0.5382 11176TIP3 H190102 3.933 7.472 3.524 -1.5382 0.9708 -1.9524 11176TIP3 H290103 3.936 7.324 3.493 -0.7458 0.4078 0.5555 11177TIP3 OH290104 3.352 2.510 10.597 -0.5389 -0.2527 -0.3355 11177TIP3 H190105 3.436 2.521 10.641 0.3315 0.6822 -2.1132 11177TIP3 H290106 3.289 2.551 10.656 0.4763 0.3760 0.3456 11178TIP3 OH290107 10.107 0.809 9.976 -0.0566 -0.4813 0.4903 11178TIP3 H190108 10.201 0.820 9.960 0.4044 -0.7495 2.6465 11178TIP3 H290109 10.065 0.864 9.910 1.6490 0.6323 0.2484 11179TIP3 OH290110 0.202 3.353 11.400 0.4240 -0.1134 0.2026 11179TIP3 H190111 0.158 3.364 11.484 -0.8771 -1.0378 -0.3160 11179TIP3 H290112 0.140 3.388 11.336 -0.6393 -3.3961 -0.7565 11180TIP3 OH290113 10.500 8.261 3.333 -0.5691 -0.4309 -0.6971 11180TIP3 H190114 10.577 8.234 3.383 0.3219 0.8941 -1.2876 11180TIP3 H290115 10.466 8.336 3.382 -0.8001 -0.2956 -1.0650 11181TIP3 OH290116 10.959 10.538 4.569 0.0732 -0.1339 1.0380 11181TIP3 H190117 11.029 10.517 4.631 1.4591 0.1814 -0.3582 11181TIP3 H290118 10.996 10.606 4.512 -0.1286 -2.1898 -1.7768 11182TIP3 OH290119 4.852 4.833 10.722 0.0024 -0.4820 -0.7708 11182TIP3 H190120 4.795 4.764 10.688 -2.5054 -0.7219 3.2245 11182TIP3 H290121 4.939 4.793 10.725 -0.1660 -1.3169 -3.8841 11183TIP3 OH290122 6.578 9.073 1.296 -0.3481 -0.1904 -0.0100 11183TIP3 H190123 6.644 9.007 1.316 -1.6890 -1.4953 0.3480 11183TIP3 H290124 6.502 9.047 1.350 -1.6344 0.4021 -1.4690 11184TIP3 OH290125 4.177 4.397 12.863 0.1136 -0.1073 -0.2009 11184TIP3 H190126 4.131 4.426 12.784 -1.8657 2.1296 1.6101 11184TIP3 H290127 4.150 4.460 12.930 0.9710 -2.4197 2.4913 11185TIP3 OH290128 9.862 4.146 12.492 -0.1922 0.2050 0.2051 11185TIP3 H190129 9.856 4.173 12.584 -0.9860 -1.0074 0.5404 11185TIP3 H290130 9.851 4.227 12.442 2.2894 1.2264 1.1584 11186TIP3 OH290131 7.807 7.216 11.369 -0.1491 0.0535 -0.5223 11186TIP3 H190132 7.865 7.291 11.357 -1.0570 1.4954 2.6837 11186TIP3 H290133 7.860 7.152 11.416 0.4678 -1.1760 -2.7902 11187TIP3 OH290134 3.943 4.805 3.902 0.1406 0.1441 0.9024 11187TIP3 H190135 3.992 4.724 3.888 -0.4684 -0.0504 -0.1381 11187TIP3 H290136 3.872 4.802 3.839 2.1433 3.1687 -1.7995 11188TIP3 OH290137 5.878 7.115 4.850 -0.5767 0.1577 0.3408 11188TIP3 H190138 5.882 7.200 4.894 1.0176 0.0288 0.5305 11188TIP3 H290139 5.924 7.056 4.909 -0.7365 -0.6035 -0.2818 11189TIP3 OH290140 3.586 10.808 13.119 0.4781 0.0085 -0.2322 11189TIP3 H190141 3.547 10.748 13.055 -0.3396 1.1648 -0.8480 11189TIP3 H290142 3.617 10.882 13.067 -0.4138 1.0833 0.7188 11190TIP3 OH290143 5.130 8.288 9.930 0.0613 0.2290 -0.0025 11190TIP3 H190144 5.038 8.269 9.911 -0.5565 2.3420 0.5196 11190TIP3 H290145 5.139 8.270 10.023 0.3694 -0.5869 -0.1831 11191TIP3 OH290146 6.051 10.651 11.051 0.0793 0.6652 -0.1698 11191TIP3 H190147 6.038 10.733 11.004 0.0359 0.7341 -0.0355 11191TIP3 H290148 6.108 10.599 10.993 -0.9118 0.2984 -0.8498 11192TIP3 OH290149 1.325 7.548 0.248 -0.4686 -0.2287 0.7613 11192TIP3 H190150 1.304 7.597 0.169 -0.1464 0.2155 0.9497 11192TIP3 H290151 1.357 7.614 0.310 0.3414 -0.7312 0.8849 11193TIP3 OH290152 6.801 1.948 13.029 -0.6839 1.0574 0.5492 11193TIP3 H190153 6.792 2.043 13.023 -0.1512 1.0350 -2.3141 11193TIP3 H290154 6.895 1.935 13.045 0.1151 1.1129 -3.1594 11194TIP3 OH290155 4.925 0.657 2.979 0.4594 -0.7609 -0.0392 11194TIP3 H190156 5.011 0.620 2.959 0.3310 -2.1040 1.6366 11194TIP3 H290157 4.943 0.747 3.006 0.9815 -0.0768 -2.3781 11195TIP3 OH290158 9.514 10.585 1.792 0.0119 0.5235 -0.3661 11195TIP3 H190159 9.517 10.566 1.698 0.8857 -0.0279 -0.2412 11195TIP3 H290160 9.439 10.643 1.802 0.5707 1.4985 -1.5755 11196TIP3 OH290161 6.132 4.278 9.750 -0.1235 0.0017 -0.3054 11196TIP3 H190162 6.141 4.373 9.760 1.3828 -0.2091 0.4767 11196TIP3 H290163 6.073 4.252 9.820 0.3336 0.2209 0.1636 11197TIP3 OH290164 3.254 5.256 1.608 0.4106 -0.1392 0.1584 11197TIP3 H190165 3.280 5.169 1.577 -0.9659 -0.8157 0.7902 11197TIP3 H290166 3.161 5.262 1.585 -0.0555 0.3012 1.9731 11198TIP3 OH290167 6.616 0.547 10.648 0.0193 -0.1267 -0.0581 11198TIP3 H190168 6.546 0.554 10.583 -0.8906 -0.0338 0.9105 11198TIP3 H290169 6.577 0.497 10.719 0.9023 0.0465 0.5591 11199TIP3 OH290170 4.231 1.192 4.402 0.4599 -0.1638 -0.1237 11199TIP3 H190171 4.267 1.110 4.436 2.4740 1.3745 1.6979 11199TIP3 H290172 4.277 1.206 4.319 1.8087 0.2168 0.6653 11200TIP3 OH290173 0.535 10.410 11.389 -0.5984 -0.8375 0.7684 11200TIP3 H190174 0.585 10.339 11.429 0.7505 -0.6077 -0.4584 11200TIP3 H290175 0.502 10.461 11.464 2.5567 0.0839 1.7092 11201TIP3 OH290176 6.878 9.104 0.779 0.4767 -0.0823 0.1307 11201TIP3 H190177 6.898 9.169 0.846 -0.8808 -0.5773 1.0506 11201TIP3 H290178 6.793 9.131 0.745 0.4581 -0.7010 -0.3336 11202TIP3 OH290179 3.958 3.700 1.313 0.2116 0.4349 -0.1360 11202TIP3 H190180 3.988 3.627 1.258 -0.1189 -1.4569 2.0478 11202TIP3 H290181 3.885 3.664 1.362 -0.4556 2.5166 0.4803 11203TIP3 OH290182 8.502 1.828 13.058 0.1014 -0.6562 -0.0592 11203TIP3 H190183 8.512 1.789 13.145 1.0210 -0.9725 -0.2928 11203TIP3 H290184 8.425 1.784 13.020 -0.3544 -0.4550 0.6191 11204TIP3 OH290185 3.625 2.019 3.346 -0.2518 0.0022 -0.0720 11204TIP3 H190186 3.696 1.955 3.346 -0.9637 -0.8377 1.4376 11204TIP3 H290187 3.650 2.083 3.279 1.5039 -0.7199 -0.1518 11205TIP3 OH290188 10.116 8.704 8.430 -0.1776 -0.0776 -0.4490 11205TIP3 H190189 10.075 8.691 8.515 0.2797 -1.2257 -0.3869 11205TIP3 H290190 10.077 8.785 8.396 -0.7361 0.1138 0.6195 11206TIP3 OH290191 0.575 10.523 9.658 0.2977 0.5731 -0.1070 11206TIP3 H190192 0.548 10.608 9.624 -1.1060 -0.5284 -1.9972 11206TIP3 H290193 0.597 10.539 9.749 0.0279 2.9342 -0.3914 11207TIP3 OH290194 0.030 3.795 8.922 0.3352 -0.2463 0.1603 11207TIP3 H190195 -0.051 3.830 8.958 0.4903 0.3763 -0.0882 11207TIP3 H290196 0.092 3.867 8.928 0.2956 -0.0305 -1.5940 11208TIP3 OH290197 5.793 2.210 12.013 -0.1453 0.2986 0.1312 11208TIP3 H190198 5.790 2.301 12.040 1.3816 -0.2684 2.4203 11208TIP3 H290199 5.886 2.188 12.011 -0.5144 -1.4373 0.5030 11209TIP3 OH290200 3.243 5.304 1.291 -0.1363 -0.3289 0.0516 11209TIP3 H190201 3.286 5.362 1.353 0.4313 -1.0992 0.3955 11209TIP3 H290202 3.283 5.325 1.207 0.8554 -0.9677 0.3529 11210TIP3 OH290203 0.318 8.740 12.161 0.2349 -0.6341 -0.0179 11210TIP3 H190204 0.350 8.676 12.097 1.2289 -0.1146 -0.0488 11210TIP3 H290205 0.335 8.825 12.122 -0.1232 -0.3191 0.4855 11211TIP3 OH290206 7.338 0.879 5.125 -0.3809 0.5338 0.2491 11211TIP3 H190207 7.368 0.931 5.199 -2.9447 1.2937 0.8523 11211TIP3 H290208 7.323 0.792 5.161 1.6420 -0.0844 -0.2354 11212TIP3 OH290209 5.745 10.295 3.677 0.4538 -0.1530 0.4588 11212TIP3 H190210 5.711 10.384 3.672 0.8647 -0.0357 -0.4083 11212TIP3 H290211 5.714 10.262 3.761 -0.7227 0.3881 0.2517 11213TIP3 OH290212 3.365 3.055 2.634 -0.0046 0.4574 -0.5063 11213TIP3 H190213 3.433 3.044 2.567 -2.0419 -4.5983 -2.3012 11213TIP3 H290214 3.410 3.045 2.717 1.7391 -0.7411 -1.5415 11214TIP3 OH290215 1.059 7.453 0.365 -0.3761 -0.0556 0.1844 11214TIP3 H190216 1.031 7.413 0.282 -0.2284 -1.1762 0.6704 11214TIP3 H290217 1.126 7.517 0.339 -0.1236 -0.6025 -0.5365 11215TIP3 OH290218 6.565 8.668 11.566 0.1386 0.2613 0.3901 11215TIP3 H190219 6.478 8.686 11.600 -0.0063 0.9162 -0.2899 11215TIP3 H290220 6.598 8.754 11.539 0.1297 -0.2497 -1.3448 11216TIP3 OH290221 3.593 9.661 0.794 0.8388 0.4746 0.0469 11216TIP3 H190222 3.631 9.730 0.739 1.7230 -0.2165 -0.2318 11216TIP3 H290223 3.621 9.684 0.883 3.4841 -0.9480 -0.3216 11217TIP3 OH290224 2.090 6.403 11.348 0.3523 0.7530 0.3475 11217TIP3 H190225 2.183 6.379 11.357 0.8437 0.5762 -3.4980 11217TIP3 H290226 2.090 6.499 11.345 0.3333 0.7690 0.7912 11218TIP3 OH290227 5.596 6.370 11.348 -0.4702 -0.3197 0.3019 11218TIP3 H190228 5.680 6.398 11.384 -0.7104 0.1651 0.4876 11218TIP3 H290229 5.596 6.402 11.258 -0.0834 -1.0928 0.0169 11219TIP3 OH290230 0.221 9.361 8.199 -0.0418 0.1209 0.3409 11219TIP3 H190231 0.276 9.362 8.277 -1.1440 1.3415 1.1462 11219TIP3 H290232 0.135 9.335 8.232 -0.4902 0.5270 -0.4922 11220TIP3 OH290233 9.835 9.233 8.564 0.4588 0.7870 -0.2660 11220TIP3 H190234 9.834 9.192 8.477 1.1725 -0.1137 0.1410 11220TIP3 H290235 9.743 9.238 8.589 0.3097 0.1001 -0.6386 11221TIP3 OH290236 10.678 6.351 13.051 -0.2108 -0.3880 0.1766 11221TIP3 H190237 10.656 6.258 13.061 0.8781 -0.4781 2.4854 11221TIP3 H290238 10.599 6.390 13.012 -1.3849 -1.9906 0.8131 11222TIP3 OH290239 10.060 3.428 9.520 -0.0785 -0.2766 0.5759 11222TIP3 H190240 10.012 3.392 9.594 -1.6954 -0.5347 -0.5473 11222TIP3 H290241 10.078 3.353 9.463 1.7455 -0.1899 0.9983 11223TIP3 OH290242 8.956 1.458 3.211 0.4768 -0.2280 -0.6534 11223TIP3 H190243 9.016 1.452 3.286 -1.4796 1.5925 1.1974 11223TIP3 H290244 9.008 1.496 3.141 1.8860 -0.1813 0.3809 11224TIP3 OH290245 8.451 11.391 3.596 -0.5498 0.0276 0.0424 11224TIP3 H190246 8.408 11.451 3.535 -0.6257 0.5363 0.5862 11224TIP3 H290247 8.399 11.396 3.675 0.0143 -0.0035 0.4226 11225TIP3 OH290248 0.034 4.795 10.785 0.7646 0.1129 -0.1769 11225TIP3 H190249 0.063 4.756 10.703 -2.0931 1.7074 -2.0818 11225TIP3 H290250 0.086 4.876 10.793 -0.3313 0.9924 -1.5442 11226TIP3 OH290251 2.898 0.942 9.723 -0.2426 -0.3098 -0.5412 11226TIP3 H190252 2.913 0.996 9.646 -0.2105 -0.9695 -0.9997 11226TIP3 H290253 2.981 0.899 9.740 -0.2310 -0.1273 -0.0964 11227TIP3 OH290254 11.027 11.316 3.730 -0.3366 0.4519 -0.3762 11227TIP3 H190255 11.024 11.279 3.641 1.7717 0.3373 -0.4440 11227TIP3 H290256 10.973 11.256 3.782 1.5932 -1.8684 -0.8317 11228TIP3 OH290257 7.935 7.059 1.944 0.5794 0.0735 0.2181 11228TIP3 H190258 7.912 7.090 1.856 2.1011 0.2245 -0.1526 11228TIP3 H290259 7.916 6.966 1.942 1.4608 -0.1068 -0.5935 11229TIP3 OH290260 7.088 5.185 3.345 -0.3467 -0.4723 -0.0903 11229TIP3 H190261 7.166 5.238 3.364 -1.2759 0.9048 0.0701 11229TIP3 H290262 7.079 5.127 3.420 0.4910 -0.6200 -0.0926 11230TIP3 OH290263 8.852 8.289 0.570 0.0125 -0.4113 -0.3576 11230TIP3 H190264 8.784 8.344 0.608 -0.4078 -2.6926 2.5821 11230TIP3 H290265 8.932 8.341 0.578 -0.5997 0.3932 0.8185 11231TIP3 OH290266 9.455 3.994 9.100 -0.0487 0.6971 0.0350 11231TIP3 H190267 9.527 3.993 9.163 0.5976 -1.3104 -0.6596 11231TIP3 H290268 9.376 3.985 9.153 0.3488 1.0943 0.6950 11232TIP3 OH290269 4.214 0.292 11.347 0.4981 0.2073 -0.2856 11232TIP3 H190270 4.256 0.206 11.341 1.6647 0.8490 -2.0358 11232TIP3 H290271 4.216 0.326 11.258 -1.8564 1.2038 -0.0397 11233TIP3 OH290272 6.267 9.257 3.440 0.3893 0.2787 0.4151 11233TIP3 H190273 6.181 9.277 3.478 0.0616 0.4520 -0.3992 11233TIP3 H290274 6.308 9.343 3.429 -0.0819 0.3623 -0.9014 11234TIP3 OH290275 3.880 8.257 8.719 -0.3987 -0.2141 -0.6543 11234TIP3 H190276 3.931 8.311 8.659 -1.1798 1.4201 0.1052 11234TIP3 H290277 3.932 8.252 8.799 -1.2234 1.1811 0.0041 11235TIP3 OH290278 4.585 6.402 12.386 -0.1403 -0.3112 0.3032 11235TIP3 H190279 4.590 6.467 12.456 -0.6322 -0.2610 0.2990 11235TIP3 H290280 4.565 6.452 12.307 1.0789 -0.2939 -0.0108 11236TIP3 OH290281 7.654 8.703 11.526 -0.4052 -0.3073 0.6081 11236TIP3 H190282 7.559 8.697 11.523 -0.8106 1.6416 3.8439 11236TIP3 H290283 7.673 8.794 11.502 0.3210 0.0338 2.2917 11237TIP3 OH290284 2.359 7.880 9.101 -0.1543 0.0367 0.3679 11237TIP3 H190285 2.360 7.851 9.193 0.7123 -1.3522 -0.0571 11237TIP3 H290286 2.407 7.812 9.054 -0.4340 0.8271 -1.1020 11238TIP3 OH290287 0.071 11.473 10.445 0.1436 -0.6796 -0.2964 11238TIP3 H190288 -0.001 11.479 10.383 0.5434 -2.7032 -1.0258 11238TIP3 H290289 0.148 11.502 10.396 -0.2026 2.3464 0.7402 11239TIP3 OH290290 8.446 1.605 11.027 -0.3213 0.4002 0.0835 11239TIP3 H190291 8.409 1.520 11.049 -0.4453 -0.0652 -1.7934 11239TIP3 H290292 8.384 1.643 10.965 -0.8819 2.3987 1.7569 11240TIP3 OH290293 10.789 8.832 12.360 0.5626 -0.0885 -0.3985 11240TIP3 H190294 10.769 8.916 12.402 2.4004 0.2588 -0.1511 11240TIP3 H290295 10.848 8.788 12.421 1.8863 -0.3276 -1.8110 11241TIP3 OH290296 5.632 11.431 0.120 0.3313 -0.1191 -0.4720 11241TIP3 H190297 5.606 11.376 0.194 -0.5151 -0.6098 -1.1092 11241TIP3 H290298 5.694 11.378 0.071 1.0162 0.2687 -0.0404 11242TIP3 OH290299 1.182 7.595 2.241 0.1345 -0.0009 0.3461 11242TIP3 H190300 1.277 7.589 2.251 -0.0056 -0.2459 1.6440 11242TIP3 H290301 1.155 7.508 2.213 0.1685 -0.2880 1.1753 11243TIP3 OH290302 2.412 10.541 2.155 0.1048 -0.1110 1.1946 11243TIP3 H190303 2.446 10.482 2.223 2.0150 1.1343 1.3966 11243TIP3 H290304 2.470 10.617 2.159 -0.7295 0.6738 -0.7798 11244TIP3 OH290305 1.130 1.417 3.310 -0.5495 -0.3801 0.0319 11244TIP3 H190306 1.101 1.507 3.292 0.8953 -0.1615 -1.4144 11244TIP3 H290307 1.052 1.374 3.345 -0.9810 1.7042 1.8632 11245TIP3 OH290308 4.761 1.582 3.197 -0.0802 -0.2219 -0.2589 11245TIP3 H190309 4.813 1.608 3.273 -1.3522 1.1159 0.2015 11245TIP3 H290310 4.675 1.559 3.234 -0.8270 0.7743 -1.3097 11246TIP3 OH290311 10.827 6.962 1.783 0.0331 0.4690 0.0884 11246TIP3 H190312 10.840 7.039 1.840 -3.1730 1.7879 -0.7331 11246TIP3 H290313 10.797 6.999 1.700 0.2248 -1.6450 -0.9743 11247TIP3 OH290314 0.077 0.293 0.029 0.1136 0.2571 0.3146 11247TIP3 H190315 0.055 0.289 0.122 0.3418 0.0134 0.3587 11247TIP3 H290316 0.167 0.261 0.024 0.1378 0.3660 0.0220 11248TIP3 OH290317 1.255 6.430 9.241 0.4421 -0.0526 0.3322 11248TIP3 H190318 1.215 6.513 9.214 1.0521 -0.3785 -1.7916 11248TIP3 H290319 1.315 6.455 9.312 -2.7885 0.5351 3.1395 11249TIP3 OH290320 9.274 6.486 11.491 -0.7651 -0.3791 0.4946 11249TIP3 H190321 9.275 6.554 11.558 -2.6693 -0.0236 0.2117 11249TIP3 H290322 9.346 6.508 11.433 0.4705 -0.2828 2.0085 11250TIP3 OH290323 7.585 5.667 8.522 -0.5529 -0.5523 -0.2063 11250TIP3 H190324 7.513 5.608 8.500 -2.6702 1.4440 0.8302 11250TIP3 H290325 7.569 5.746 8.470 0.4325 0.2253 0.6076 11251TIP3 OH290326 6.639 8.415 3.374 -0.5585 0.7709 -0.5739 11251TIP3 H190327 6.610 8.463 3.296 -2.0703 1.0647 0.1172 11251TIP3 H290328 6.656 8.326 3.343 -1.8811 0.6890 -1.1278 11252TIP3 OH290329 11.764 2.032 11.171 -0.5220 0.1580 -0.1449 11252TIP3 H190330 11.856 2.040 11.198 -1.0051 -0.7337 1.9993 11252TIP3 H290331 11.755 2.095 11.100 1.2384 1.8464 1.0048 11253TIP3 OH290332 1.055 9.025 2.748 -0.3738 -0.4490 0.3620 11253TIP3 H190333 1.013 9.110 2.735 -3.0879 -1.4982 1.4463 11253TIP3 H290334 1.061 9.015 2.843 -3.2212 -2.7388 0.4275 11254TIP3 OH290335 1.740 10.598 11.611 -0.1466 -0.5517 0.3330 11254TIP3 H190336 1.734 10.693 11.607 -0.0784 -0.5741 -0.5538 11254TIP3 H290337 1.676 10.568 11.547 0.1606 -1.0935 0.2760 11255TIP3 OH290338 4.402 6.998 11.253 -0.1580 0.0822 -0.4402 11255TIP3 H190339 4.478 7.005 11.312 -2.7137 1.0308 3.1026 11255TIP3 H290340 4.378 7.089 11.235 -2.3706 -0.0542 1.4071 11256TIP3 OH290341 3.883 10.418 11.987 0.7806 -0.2987 0.2481 11256TIP3 H190342 3.919 10.463 11.910 0.6817 0.7484 0.7912 11256TIP3 H290343 3.959 10.379 12.030 0.8235 -0.9607 -0.4266 11257TIP3 OH290344 4.069 5.888 2.535 0.4667 0.4965 -0.4718 11257TIP3 H190345 4.061 5.978 2.565 -0.5639 -0.3898 2.1826 11257TIP3 H290346 4.114 5.894 2.451 -1.8072 3.6535 -1.6369 11258TIP3 OH290347 1.233 2.397 3.227 0.7443 -0.6890 -0.3390 11258TIP3 H190348 1.236 2.319 3.281 -0.4494 2.2241 4.5133 11258TIP3 H290349 1.147 2.394 3.185 0.2231 -1.4524 0.7370 11259TIP3 OH290350 7.508 0.076 0.345 0.3192 0.4663 0.8993 11259TIP3 H190351 7.434 0.117 0.388 1.2499 0.7271 2.3295 11259TIP3 H290352 7.492 -0.018 0.354 -0.9445 0.4738 -0.8398 11260TIP3 OH290353 10.106 0.347 0.165 0.0969 -0.0131 -0.1753 11260TIP3 H190354 10.097 0.362 0.259 -2.0559 -0.2186 -0.3162 11260TIP3 H290355 10.085 0.431 0.125 0.2494 -0.1320 -0.5133 11261TIP3 OH290356 2.253 9.252 13.053 -0.6731 -0.3546 -0.2307 11261TIP3 H190357 2.265 9.326 12.993 1.1305 -0.5778 -0.2135 11261TIP3 H290358 2.178 9.204 13.017 -0.0270 -0.1402 -1.9867 11262TIP3 OH290359 3.774 8.827 12.204 -0.3648 0.2025 -0.0569 11262TIP3 H190360 3.781 8.735 12.179 0.3334 0.7067 -1.8197 11262TIP3 H290361 3.856 8.866 12.176 -0.1293 1.1575 1.7761 11263TIP3 OH290362 9.340 1.024 12.661 -0.2159 0.1505 -0.2577 11263TIP3 H190363 9.326 1.057 12.572 0.0953 0.1457 -0.3088 11263TIP3 H290364 9.416 1.073 12.693 -0.4796 0.3296 0.0953 11264TIP3 OH290365 9.890 7.992 10.584 -0.4528 0.4645 0.3224 11264TIP3 H190366 9.939 8.018 10.662 0.3148 1.0880 -0.3509 11264TIP3 H290367 9.804 7.966 10.618 0.1646 -0.1937 1.4775 11265TIP3 OH290368 7.907 3.226 12.535 0.1239 -0.0549 0.0270 11265TIP3 H190369 7.833 3.236 12.475 0.9542 1.1867 -0.8192 11265TIP3 H290370 7.973 3.288 12.503 1.9127 -1.7848 0.1914 11266TIP3 OH290371 7.084 3.893 0.618 -0.0310 0.4461 0.0960 11266TIP3 H190372 7.070 3.982 0.651 0.4543 0.7569 -0.5129 11266TIP3 H290373 7.086 3.904 0.522 -2.4390 -0.5650 -0.1410 11267TIP3 OH290374 5.219 6.878 1.475 0.2982 0.3222 -0.0705 11267TIP3 H190375 5.149 6.819 1.446 2.8747 -0.9959 -4.5621 11267TIP3 H290376 5.262 6.830 1.546 -0.1954 -1.2888 -0.8036 11268TIP3 OH290377 8.969 6.425 8.744 -0.1559 0.0711 -0.2030 11268TIP3 H190378 9.002 6.382 8.666 0.1057 -2.0389 1.0146 11268TIP3 H290379 9.034 6.493 8.763 0.0499 0.2603 -1.4755 11269TIP3 OH290380 0.370 2.954 3.982 0.2881 -0.0013 0.2098 11269TIP3 H190381 0.326 2.881 3.939 -3.0423 1.7948 0.2110 11269TIP3 H290382 0.425 2.913 4.049 -0.7601 -2.5144 -0.3554 11270TIP3 OH290383 4.043 2.531 13.067 0.0769 -0.2073 -0.7911 11270TIP3 H190384 4.028 2.624 13.084 1.6208 -0.2367 1.0086 11270TIP3 H290385 4.131 2.527 13.031 0.7013 -1.0815 0.7228 11271TIP3 OH290386 8.392 3.512 2.047 0.5380 0.5932 -0.2598 11271TIP3 H190387 8.381 3.483 1.956 0.0153 -2.0283 0.5549 11271TIP3 H290388 8.304 3.509 2.085 1.1739 -1.9959 1.2508 11272TIP3 OH290389 2.630 0.700 0.876 0.0037 -0.0770 0.4761 11272TIP3 H190390 2.588 0.765 0.933 1.2197 1.9086 -0.7669 11272TIP3 H290391 2.715 0.684 0.916 0.6417 0.9122 -0.4349 11273TIP3 OH290392 9.576 3.681 11.541 0.6458 -0.0126 0.4795 11273TIP3 H190393 9.526 3.742 11.596 -1.2326 -2.1773 1.3248 11273TIP3 H290394 9.655 3.661 11.592 0.0849 -0.1548 1.2968 11274TIP3 OH290395 1.014 11.498 10.675 0.1855 0.4595 -0.0002 11274TIP3 H190396 0.957 11.459 10.609 0.9643 0.1482 -0.4972 11274TIP3 H290397 1.083 11.433 10.688 0.6510 1.0113 0.2943 11275TIP3 OH290398 9.387 0.346 1.161 0.4105 -0.4350 0.1955 11275TIP3 H190399 9.424 0.283 1.222 -0.2993 -0.1486 0.9388 11275TIP3 H290400 9.359 0.293 1.086 1.4930 -0.7589 0.0027 11276TIP3 OH290401 7.968 7.314 9.178 -0.7552 -0.6739 0.1492 11276TIP3 H190402 7.912 7.306 9.255 -0.7857 -1.4885 0.0520 11276TIP3 H290403 8.031 7.243 9.187 0.8691 0.7598 0.7269 11277TIP3 OH290404 5.485 10.054 9.647 -0.0388 -0.8931 -0.4604 11277TIP3 H190405 5.393 10.078 9.639 -0.3400 -1.0363 1.9460 11277TIP3 H290406 5.514 10.039 9.556 -1.9252 0.7033 -1.3912 11278TIP3 OH290407 1.151 3.295 9.461 0.1331 0.2891 0.3231 11278TIP3 H190408 1.135 3.215 9.410 -2.2987 -0.6304 2.3312 11278TIP3 H290409 1.200 3.264 9.538 1.0181 1.1401 0.1256 11279TIP3 OH290410 5.607 3.026 -0.000 0.3271 0.0141 0.1917 11279TIP3 H190411 5.517 3.048 0.024 -0.0659 0.3736 -1.4413 11279TIP3 H290412 5.654 3.109 0.005 -0.0773 0.3811 -1.4967 11280TIP3 OH290413 4.059 0.295 0.995 -0.6363 -0.6559 -0.1968 11280TIP3 H190414 3.981 0.277 1.048 -0.9208 0.1584 -0.3242 11280TIP3 H290415 4.072 0.215 0.944 -0.3701 -1.4481 1.0612 11281TIP3 OH290416 10.330 5.222 0.319 -0.7000 -0.1635 -0.1494 11281TIP3 H190417 10.372 5.284 0.259 0.1889 -0.8194 -0.2265 11281TIP3 H290418 10.384 5.143 0.313 -1.8350 -0.9564 -0.0743 11282TIP3 OH290419 9.173 0.342 9.391 -0.7986 0.2099 0.0295 11282TIP3 H190420 9.084 0.374 9.377 -0.3846 1.5124 0.2288 11282TIP3 H290421 9.212 0.406 9.451 0.1484 -0.5613 0.2612 11283TIP3 OH290422 0.922 3.302 4.953 0.8683 -0.2131 0.0574 11283TIP3 H190423 0.998 3.358 4.944 0.9613 -0.1196 1.1954 11283TIP3 H290424 0.863 3.328 4.882 1.6765 0.0637 -0.5167 11284TIP3 OH290425 1.219 7.066 4.207 -0.3539 0.5151 0.0895 11284TIP3 H190426 1.169 7.146 4.223 -0.1363 1.1119 -1.9342 11284TIP3 H290427 1.309 7.096 4.194 -0.0593 -0.1986 0.4446 11285TIP3 OH290428 7.175 2.542 1.985 0.2680 -0.0439 -0.2517 11285TIP3 H190429 7.153 2.630 2.016 0.5772 0.0191 -0.2089 11285TIP3 H290430 7.136 2.537 1.897 -0.1102 -0.0167 -0.0872 11286TIP3 OH290431 3.955 8.752 12.759 0.1400 0.4144 -0.3245 11286TIP3 H190432 3.890 8.798 12.812 -0.3407 0.1784 -0.6954 11286TIP3 H290433 3.926 8.766 12.669 -1.0712 -2.0682 -0.4103 11287TIP3 OH290434 4.938 6.347 9.542 -0.0368 0.3039 -0.1824 11287TIP3 H190435 5.012 6.408 9.547 0.0131 0.3401 -1.1619 11287TIP3 H290436 4.936 6.320 9.451 -1.3778 0.4894 -0.2279 11288TIP3 OH290437 0.386 10.285 2.234 0.2868 -0.2014 0.0843 11288TIP3 H190438 0.398 10.246 2.321 0.0462 0.1248 0.2640 11288TIP3 H290439 0.446 10.236 2.177 0.2978 -0.5509 0.3936 11289TIP3 OH290440 9.765 3.481 11.215 -0.4372 -0.1436 0.6115 11289TIP3 H190441 9.777 3.454 11.306 -2.0148 -1.7233 0.4194 11289TIP3 H290442 9.676 3.452 11.193 0.0160 -0.0830 -1.5288 11290TIP3 OH290443 5.848 11.477 2.151 -0.6895 0.2441 -0.4340 11290TIP3 H190444 5.877 11.397 2.195 -0.2143 0.7368 0.1620 11290TIP3 H290445 5.929 11.526 2.134 -0.7348 -0.4031 -2.8236 11291TIP3 OH290446 8.362 3.281 8.593 -0.2300 0.2115 0.2329 11291TIP3 H190447 8.347 3.187 8.604 -0.6788 0.2652 0.0968 11291TIP3 H290448 8.443 3.299 8.643 -1.5028 0.2234 2.4424 11292TIP3 OH290449 2.480 3.411 12.802 0.3132 -0.6995 0.0231 11292TIP3 H190450 2.569 3.420 12.768 0.5390 1.7132 1.0548 11292TIP3 H290451 2.427 3.469 12.748 0.1325 0.8269 1.7117 11293TIP3 OH290452 10.603 7.939 1.812 0.7681 -1.3606 0.1959 11293TIP3 H190453 10.597 7.963 1.904 -0.1366 -2.0617 0.3316 11293TIP3 H290454 10.548 7.861 1.803 -1.0379 0.0004 -1.3955 11294TIP3 OH290455 4.847 8.207 12.476 0.0546 0.1456 0.0004 11294TIP3 H190456 4.776 8.147 12.455 -0.1188 0.7067 -1.0827 11294TIP3 H290457 4.845 8.215 12.571 -0.4072 -0.9610 0.0906 11295TIP3 OH290458 10.325 4.921 3.301 0.6344 -0.3187 0.2218 11295TIP3 H190459 10.347 4.957 3.216 0.3804 -0.5767 0.0472 11295TIP3 H290460 10.323 4.826 3.288 2.4407 -0.4935 0.9378 11296TIP3 OH290461 0.787 6.966 1.117 0.2852 0.3336 0.6065 11296TIP3 H190462 0.838 6.983 1.038 -1.0231 1.0053 -0.1111 11296TIP3 H290463 0.705 6.928 1.086 -0.9140 2.0782 1.4611 11297TIP3 OH290464 2.701 2.563 9.328 0.1615 0.7412 0.2448 11297TIP3 H190465 2.639 2.491 9.321 -0.9516 1.7733 -1.0478 11297TIP3 H290466 2.665 2.631 9.271 1.6560 1.9746 0.7145 11298TIP3 OH290467 0.814 7.184 8.488 -0.0295 0.6652 0.0768 11298TIP3 H190468 0.902 7.169 8.455 -0.2896 2.2248 -1.4715 11298TIP3 H290469 0.819 7.269 8.532 -1.3230 2.2891 -2.6309 11299TIP3 OH290470 11.239 4.341 9.088 0.1563 -0.5295 -0.3409 11299TIP3 H190471 11.152 4.328 9.051 0.7130 0.3885 -2.1268 11299TIP3 H290472 11.299 4.324 9.014 1.4772 -0.7690 0.7392 11300TIP3 OH290473 4.709 8.766 10.679 -0.0082 0.0842 0.2591 11300TIP3 H190474 4.698 8.814 10.761 0.4227 1.6580 -0.5626 11300TIP3 H290475 4.628 8.783 10.631 0.9115 1.6549 -0.8289 11301TIP3 OH290476 1.908 8.611 11.691 -0.6988 0.4974 -0.6830 11301TIP3 H190477 1.831 8.655 11.657 -0.1236 0.3126 -2.3517 11301TIP3 H290478 1.952 8.576 11.613 1.8091 1.7979 0.0380 11302TIP3 OH290479 3.478 1.784 8.573 -0.2046 0.3384 -0.1698 11302TIP3 H190480 3.388 1.763 8.597 0.4311 0.1854 2.3475 11302TIP3 H290481 3.485 1.760 8.480 -2.6553 0.1447 -0.3630 11303TIP3 OH290482 6.001 10.611 2.873 -0.4223 0.1444 -0.5078 11303TIP3 H190483 5.961 10.623 2.959 0.3235 0.0048 -0.1257 11303TIP3 H290484 5.929 10.617 2.811 -1.0519 -0.2855 0.1717 11304TIP3 OH290485 5.710 0.303 10.717 -0.8730 -0.0121 0.0620 11304TIP3 H190486 5.740 0.355 10.643 1.0827 -0.1209 0.7033 11304TIP3 H290487 5.786 0.249 10.740 -1.6729 -0.5235 1.6519 11305TIP3 OH290488 8.076 4.655 0.006 0.5825 0.3561 -0.3104 11305TIP3 H190489 8.049 4.581 -0.047 -0.6807 0.9300 -0.4974 11305TIP3 H290490 8.111 4.616 0.086 -0.6710 -0.4446 -0.1298 11306TIP3 OH290491 10.686 2.835 9.245 0.0499 -0.3357 -0.1647 11306TIP3 H190492 10.674 2.758 9.189 -0.0373 -1.0996 0.8809 11306TIP3 H290493 10.658 2.908 9.191 -2.7556 -1.3167 -0.1935 11307TIP3 OH290494 9.094 6.051 12.187 -0.7447 0.3481 0.3951 11307TIP3 H190495 9.034 6.123 12.205 -2.5677 -0.6670 -1.2082 11307TIP3 H290496 9.139 6.035 12.270 -2.2607 1.5565 1.4986 11308TIP3 OH290497 1.867 1.072 13.127 0.0368 0.1841 0.5961 11308TIP3 H190498 1.803 1.137 13.096 0.6912 0.4398 -0.2661 11308TIP3 H290499 1.923 1.056 13.051 0.9834 -0.0482 1.3302 11309TIP3 OH290500 3.975 9.317 13.197 -0.2634 0.0551 -0.0598 11309TIP3 H190501 4.068 9.338 13.208 -0.7828 3.1672 -0.7308 11309TIP3 H290502 3.956 9.343 13.107 -1.6463 -1.3411 -0.2071 11310TIP3 OH290503 0.302 9.694 12.622 -0.2029 -0.1934 0.3782 11310TIP3 H190504 0.268 9.605 12.616 -1.1868 0.1314 0.9107 11310TIP3 H290505 0.372 9.698 12.556 -2.3957 -0.3769 -2.1445 11311TIP3 OH290506 7.551 7.060 2.996 -0.1256 -0.4831 0.0518 11311TIP3 H190507 7.533 7.143 2.951 -0.2733 -0.3936 0.2720 11311TIP3 H290508 7.465 7.030 3.025 0.0897 0.1009 1.3835 11312TIP3 OH290509 3.334 11.749 2.716 -0.3924 -0.0482 0.1293 11312TIP3 H190510 3.398 11.806 2.759 0.0984 -0.3967 -0.1271 11312TIP3 H290511 3.336 11.668 2.766 0.0468 -0.3887 -0.4279 11313TIP3 OH290512 6.960 3.843 11.755 -0.4798 -0.5969 0.3624 11313TIP3 H190513 6.914 3.871 11.676 -0.6670 -0.9939 0.3291 11313TIP3 H290514 6.985 3.752 11.738 0.2822 -0.4030 0.3973 11314TIP3 OH290515 6.793 6.935 4.207 -0.0873 -0.4218 -0.1663 11314TIP3 H190516 6.762 6.925 4.297 -1.2954 -0.1665 -0.5298 11314TIP3 H290517 6.719 6.905 4.153 -0.4561 1.9340 -1.1152 11315TIP3 OH290518 7.827 8.544 10.865 0.2518 0.4021 0.1274 11315TIP3 H190519 7.808 8.460 10.824 -1.0679 -0.3159 2.0687 11315TIP3 H290520 7.884 8.522 10.939 -1.5233 0.9046 1.7287 11316TIP3 OH290521 9.303 4.486 0.860 -0.8072 -0.1356 -0.3108 11316TIP3 H190522 9.207 4.485 0.858 -0.8334 0.9271 -0.5300 11316TIP3 H290523 9.330 4.436 0.783 -1.2448 1.5283 -1.6155 11317TIP3 OH290524 4.433 6.578 10.728 0.2868 0.6723 -0.3019 11317TIP3 H190525 4.365 6.522 10.691 0.0592 -0.3757 1.5793 11317TIP3 H290526 4.402 6.597 10.817 1.4113 1.9973 -0.1654 11318TIP3 OH290527 1.653 7.633 9.310 -0.1390 0.1756 -0.5832 11318TIP3 H190528 1.639 7.696 9.240 -1.9432 1.0513 0.4971 11318TIP3 H290529 1.741 7.599 9.295 -0.3673 0.5398 -3.0768 11319TIP3 OH290530 5.445 3.964 0.786 -0.6647 0.0500 -0.0186 11319TIP3 H190531 5.431 4.047 0.831 0.6994 0.1893 0.1930 11319TIP3 H290532 5.520 3.980 0.729 0.8100 -1.4955 1.3521 11320TIP3 OH290533 8.683 1.470 1.027 0.0550 -0.2036 0.2813 11320TIP3 H190534 8.718 1.504 1.110 0.2074 -1.2238 0.6600 11320TIP3 H290535 8.588 1.480 1.035 0.1785 2.0156 -0.4920 11321TIP3 OH290536 2.638 6.776 4.178 -0.1176 0.8144 -0.4419 11321TIP3 H190537 2.574 6.778 4.107 -0.8702 -0.9955 0.1051 11321TIP3 H290538 2.611 6.846 4.237 -1.5574 0.1764 -0.2924 11322TIP3 OH290539 3.055 5.993 4.388 -0.0078 -0.1625 0.4278 11322TIP3 H190540 2.986 5.932 4.361 -1.0664 0.6534 1.1986 11322TIP3 H290541 3.014 6.079 4.384 0.8799 0.3136 1.1814 11323TIP3 OH290542 4.523 9.819 10.059 -0.2238 0.2313 -0.5429 11323TIP3 H190543 4.428 9.818 10.068 -0.1795 1.9766 0.4733 11323TIP3 H290544 4.553 9.747 10.115 -0.8740 0.8928 0.7105 11324TIP3 OH290545 0.140 10.800 1.920 0.4650 -0.1899 0.2921 11324TIP3 H190546 0.050 10.769 1.917 0.7138 -1.2473 2.3543 11324TIP3 H290547 0.193 10.721 1.922 1.4353 0.4201 -0.2378 11325TIP3 OH290548 2.576 11.120 3.615 0.1137 -0.3406 -0.2105 11325TIP3 H190549 2.627 11.197 3.638 0.1285 -0.5521 0.4725 11325TIP3 H290550 2.594 11.106 3.522 -1.5625 1.7713 -0.9389 11326TIP3 OH290551 4.233 0.129 3.790 -0.3353 0.5032 0.2894 11326TIP3 H190552 4.151 0.177 3.798 -1.1257 -0.6135 -0.8379 11326TIP3 H290553 4.292 0.189 3.744 -0.3372 1.4719 1.4844 11327TIP3 OH290554 2.298 8.378 3.798 0.3829 -0.0175 -0.0487 11327TIP3 H190555 2.279 8.443 3.731 -0.4167 -0.3479 -0.1530 11327TIP3 H290556 2.326 8.300 3.748 -2.0229 -0.9045 -0.1679 11328TIP3 OH290557 6.385 5.119 10.490 0.0835 -0.3565 0.0847 11328TIP3 H190558 6.458 5.128 10.428 -0.9304 0.1066 -1.0735 11328TIP3 H290559 6.401 5.034 10.532 1.4075 -0.1686 0.0203 11329TIP3 OH290560 1.661 10.510 8.523 -0.6168 0.0948 -0.0857 11329TIP3 H190561 1.728 10.449 8.554 0.0543 0.3390 -1.0091 11329TIP3 H290562 1.690 10.534 8.435 -1.6935 0.5468 -0.3271 11330TIP3 OH290563 11.043 6.283 11.991 0.1559 -0.3598 0.2400 11330TIP3 H190564 11.131 6.304 11.960 -0.8272 3.3113 -0.6001 11330TIP3 H290565 11.006 6.228 11.922 0.7788 0.8131 -1.0988 11331TIP3 OH290566 7.370 5.310 3.953 0.2028 0.2819 -0.0845 11331TIP3 H190567 7.364 5.381 4.017 2.1088 0.2987 0.1446 11331TIP3 H290568 7.288 5.261 3.963 0.5941 0.0267 2.7021 11332TIP3 OH290569 0.195 1.426 0.602 -0.7277 0.1106 0.2887 11332TIP3 H190570 0.220 1.507 0.557 -0.9222 0.8045 1.3928 11332TIP3 H290571 0.274 1.372 0.602 -0.3089 0.7149 0.4114 11333TIP3 OH290572 9.830 5.891 8.202 0.4544 -0.4860 -1.0305 11333TIP3 H190573 9.761 5.937 8.154 0.2860 -0.3588 -0.6678 11333TIP3 H290574 9.783 5.828 8.257 0.5899 0.0362 -0.3092 11334TIP3 OH290575 7.037 8.777 1.302 0.0492 -0.4237 0.3721 11334TIP3 H190576 6.970 8.708 1.301 -0.7583 0.2360 -2.8129 11334TIP3 H290577 7.117 8.732 1.276 0.4276 -0.8305 2.1517 11335TIP3 OH290578 1.899 10.201 3.458 -0.7114 0.1221 -0.0788 11335TIP3 H190579 1.897 10.293 3.485 -1.2358 0.1539 -0.2212 11335TIP3 H290580 1.901 10.204 3.362 0.2607 -0.0043 -0.0694 11336TIP3 OH290581 2.219 6.260 3.602 0.4559 0.3711 -0.6962 11336TIP3 H190582 2.253 6.177 3.566 0.6151 0.5553 -0.9766 11336TIP3 H290583 2.194 6.238 3.691 -0.7788 -0.3189 -1.1875 11337TIP3 OH290584 9.237 5.602 8.476 0.0884 -0.2467 0.5986 11337TIP3 H190585 9.205 5.514 8.499 1.3696 -0.1649 3.1332 11337TIP3 H290586 9.169 5.639 8.420 -2.0339 -1.7017 2.0506 11338TIP3 OH290587 11.367 8.541 3.109 0.0078 -0.3835 0.3589 11338TIP3 H190588 11.278 8.550 3.075 -0.2807 -0.1952 1.1518 11338TIP3 H290589 11.385 8.625 3.151 1.1784 0.1902 -1.1859 11339TIP3 OH290590 3.084 4.038 1.440 0.2941 0.5076 -0.4383 11339TIP3 H190591 3.116 4.102 1.376 0.9356 0.3815 -0.2545 11339TIP3 H290592 3.034 4.090 1.502 2.2681 1.1613 0.7127 11340TIP3 OH290593 2.150 10.202 12.793 -0.3904 0.5152 0.4425 11340TIP3 H190594 2.063 10.190 12.833 -1.3077 0.2362 -1.5135 11340TIP3 H290595 2.205 10.138 12.838 -0.7355 1.7749 2.8440 11341TIP3 OH290596 0.671 0.212 9.935 -0.5717 0.1589 -0.3153 11341TIP3 H190597 0.698 0.220 10.027 0.4661 -1.1379 -0.4894 11341TIP3 H290598 0.692 0.298 9.897 0.9410 0.0442 0.1870 11342TIP3 OH290599 10.857 1.417 11.968 -0.2569 0.5148 0.1661 11342TIP3 H190600 10.847 1.423 11.872 0.5518 2.4409 0.1592 11342TIP3 H290601 10.861 1.323 11.985 0.4204 0.1207 -1.7957 11343TIP3 OH290602 0.240 5.437 7.990 -0.0311 0.0930 -0.1965 11343TIP3 H190603 0.320 5.395 8.023 -1.2416 -2.7594 -0.6393 11343TIP3 H290604 0.207 5.377 7.924 -1.5809 2.1449 -1.4013 11344TIP3 OH290605 1.784 3.224 8.770 0.1246 -0.0673 -0.1583 11344TIP3 H190606 1.813 3.306 8.811 2.3427 -0.2289 -1.2627 11344TIP3 H290607 1.706 3.249 8.720 0.0116 1.0807 0.5524 11345TIP3 OH290608 2.969 2.357 2.648 0.7101 -0.1868 -0.3237 11345TIP3 H190609 3.035 2.297 2.613 -0.0593 -1.1464 -0.1861 11345TIP3 H290610 3.002 2.444 2.626 2.4049 -0.5893 0.4090 11346TIP3 OH290611 0.999 7.671 1.615 0.1323 0.2974 -0.1127 11346TIP3 H190612 1.077 7.651 1.666 0.3361 1.3661 0.0074 11346TIP3 H290613 0.991 7.766 1.618 0.2529 0.4308 -2.2009 11347TIP3 OH290614 9.090 1.619 9.488 -0.0984 -0.0917 0.4858 11347TIP3 H190615 9.050 1.696 9.448 0.5975 -0.2540 -0.5632 11347TIP3 H290616 9.022 1.551 9.482 -0.3284 0.1420 0.4113 11348TIP3 OH290617 10.776 6.778 11.346 0.0042 0.1543 -0.3375 11348TIP3 H190618 10.701 6.755 11.291 -0.1657 -0.1527 0.0212 11348TIP3 H290619 10.790 6.702 11.402 0.4219 0.3113 -0.2227 11349TIP3 OH290620 0.252 9.871 11.778 0.4538 0.1563 -0.2724 11349TIP3 H190621 0.294 9.799 11.824 -0.8755 -0.1182 0.5455 11349TIP3 H290622 0.321 9.907 11.722 2.1178 0.4388 1.8317 11350TIP3 OH290623 11.027 1.284 3.269 0.5240 -0.2277 0.8334 11350TIP3 H190624 10.935 1.264 3.286 0.1297 -0.3578 -1.1944 11350TIP3 H290625 11.075 1.226 3.329 -0.6713 0.3624 2.4471 11351TIP3 OH290626 10.975 8.510 1.499 -0.5943 0.4239 -0.2377 11351TIP3 H190627 11.025 8.573 1.550 -0.7963 0.8736 -0.5877 11351TIP3 H290628 11.016 8.511 1.412 -0.8250 0.3469 -0.3504 11352TIP3 OH290629 5.799 11.334 1.097 0.3897 -0.2476 0.2385 11352TIP3 H190630 5.799 11.279 1.175 1.1452 0.2543 0.6033 11352TIP3 H290631 5.875 11.392 1.108 1.2440 -0.9772 -1.4558 11353TIP3 OH290632 1.453 4.234 8.952 0.1019 0.1437 -0.1627 11353TIP3 H190633 1.370 4.240 9.000 -0.9670 3.2278 -2.0807 11353TIP3 H290634 1.518 4.214 9.019 -1.7607 0.7180 1.9603 11354TIP3 OH290635 0.942 7.015 11.858 0.1830 -0.1440 -0.7571 11354TIP3 H190636 0.944 6.945 11.794 -0.0935 0.7116 -1.7286 11354TIP3 H290637 0.896 7.087 11.814 -0.4323 0.3126 0.5515 11355TIP3 OH290638 2.854 2.109 3.548 0.3813 -0.0462 -0.0376 11355TIP3 H190639 2.877 2.024 3.510 -0.2137 0.0082 -0.5326 11355TIP3 H290640 2.759 2.105 3.560 0.1752 0.9817 -1.1476 11356TIP3 OH290641 6.911 1.516 9.938 0.2311 0.0683 0.0493 11356TIP3 H190642 6.872 1.436 9.902 -0.7302 0.3843 0.3541 11356TIP3 H290643 6.850 1.586 9.915 -0.1036 0.3754 1.6996 11357TIP3 OH290644 2.351 3.943 10.777 0.1203 0.2068 -0.2885 11357TIP3 H190645 2.396 3.897 10.706 0.9872 1.6538 -0.7319 11357TIP3 H290646 2.415 4.006 10.809 -0.4065 -0.1182 1.5304 11358TIP3 OH290647 5.034 8.185 4.833 0.1008 0.4100 -0.6109 11358TIP3 H190648 5.009 8.274 4.856 1.8938 0.6893 0.5351 11358TIP3 H290649 5.117 8.195 4.786 0.3016 -0.6321 -0.5110 11359TIP3 OH290650 0.047 7.161 10.274 -0.6379 -0.0982 -0.6123 11359TIP3 H190651 -0.006 7.147 10.352 -0.6574 -0.4335 -0.6871 11359TIP3 H290652 -0.011 7.143 10.201 -0.2675 -1.0208 -0.6868 11360TIP3 OH290653 11.264 10.131 12.788 0.1336 -0.6697 -0.2468 11360TIP3 H190654 11.314 10.164 12.862 -2.7755 -2.7225 2.9409 11360TIP3 H290655 11.328 10.084 12.735 2.5106 1.6629 0.3226 11361TIP3 OH290656 6.160 6.324 11.546 -0.3975 -0.2882 0.0100 11361TIP3 H190657 6.219 6.263 11.503 0.8244 1.9065 -1.6101 11361TIP3 H290658 6.213 6.365 11.615 -0.8178 -0.1321 0.2504 11362TIP3 OH290659 11.100 7.445 3.477 0.2413 -0.7881 0.1199 11362TIP3 H190660 11.037 7.395 3.426 0.1558 -0.5436 -0.0142 11362TIP3 H290661 11.091 7.412 3.567 -0.5891 -0.2454 0.2397 11363TIP3 OH290662 10.257 10.652 2.228 -0.0006 0.1702 -0.7921 11363TIP3 H190663 10.199 10.585 2.264 0.3276 -0.1884 -0.9210 11363TIP3 H290664 10.341 10.638 2.273 -0.0521 0.7797 -0.4959 11364TIP3 OH290665 3.331 8.697 3.380 -0.0687 -0.1193 0.4660 11364TIP3 H190666 3.358 8.721 3.469 2.3324 2.7480 -0.8614 11364TIP3 H290667 3.292 8.777 3.344 -1.4741 -1.3680 -0.9223 11365TIP3 OH290668 5.622 3.654 2.734 0.1338 0.3626 -0.5639 11365TIP3 H190669 5.688 3.711 2.773 1.4753 -0.8574 -0.9233 11365TIP3 H290670 5.637 3.662 2.640 0.1056 -0.2998 -0.6286 11366TIP3 OH290671 5.906 2.622 2.294 0.3126 -0.0721 0.5267 11366TIP3 H190672 5.968 2.636 2.366 -1.2486 0.8439 1.7551 11366TIP3 H290673 5.846 2.556 2.328 1.1450 -1.7297 -1.0446 11367TIP3 OH290674 2.953 4.817 12.825 -0.8446 0.3557 -0.9363 11367TIP3 H190675 2.984 4.883 12.763 -1.6140 0.5169 -1.1602 11367TIP3 H290676 2.947 4.863 12.909 3.3258 -0.6042 0.1373 11368TIP3 OH290677 8.266 1.710 10.865 0.1410 0.0781 -0.4418 11368TIP3 H190678 8.314 1.738 10.787 -2.1991 -0.2981 -2.1139 11368TIP3 H290679 8.188 1.765 10.866 -1.0234 -1.5171 0.2737 11369TIP3 OH290680 9.014 3.468 3.728 0.1466 -0.4000 0.4216 11369TIP3 H190681 8.981 3.378 3.730 -0.4544 -0.1908 0.0653 11369TIP3 H290682 8.936 3.523 3.736 0.3852 0.1020 -0.4859 11370TIP3 OH290683 1.461 2.127 0.389 -0.3211 -0.3446 -0.1964 11370TIP3 H190684 1.537 2.080 0.356 -1.3436 -0.2868 -2.8565 11370TIP3 H290685 1.486 2.219 0.387 0.7634 -0.4644 2.5593 11371TIP3 OH290686 2.119 10.469 13.030 0.4714 -0.0237 -0.6473 11371TIP3 H190687 2.176 10.543 13.050 -1.4095 1.2234 0.3668 11371TIP3 H290688 2.114 10.467 12.934 2.2577 -0.2698 -0.7835 11372TIP3 OH290689 0.811 8.586 11.205 -0.4844 0.1703 0.2357 11372TIP3 H190690 0.887 8.562 11.151 -0.2374 0.7133 0.3304 11372TIP3 H290691 0.848 8.642 11.274 -1.0962 1.2212 -0.2633 11373TIP3 OH290692 11.531 11.296 12.041 -0.4825 0.0855 -0.0720 11373TIP3 H190693 11.592 11.232 12.077 -2.0536 -0.9297 0.8981 11373TIP3 H290694 11.585 11.372 12.019 1.0837 -0.7283 0.8536 11374TIP3 OH290695 5.702 6.114 2.822 0.3270 0.5311 -0.2213 11374TIP3 H190696 5.663 6.094 2.737 1.9531 -0.6585 -0.7346 11374TIP3 H290697 5.784 6.158 2.800 0.4951 0.7239 0.7646 11375TIP3 OH290698 9.448 0.521 1.870 0.3663 -0.3369 0.1628 11375TIP3 H190699 9.538 0.525 1.905 0.2239 0.3792 0.4655 11375TIP3 H290700 9.436 0.605 1.827 0.1178 -0.7530 -0.5954 11376TIP3 OH290701 11.430 11.429 13.025 -0.2158 0.9216 0.1442 11376TIP3 H190702 11.523 11.444 13.038 -0.1703 -1.2196 3.3270 11376TIP3 H290703 11.393 11.516 13.013 2.1020 1.8508 -0.7623 11377TIP3 OH290704 8.029 4.021 3.995 -0.3640 0.0951 0.1787 11377TIP3 H190705 8.009 4.115 3.988 1.2856 0.5013 0.4937 11377TIP3 H290706 8.117 4.018 4.032 -0.5738 -1.6076 0.6218 11378TIP3 OH290707 2.956 5.142 4.483 0.3752 -0.2027 -0.1765 11378TIP3 H190708 2.958 5.238 4.476 1.0000 -0.2286 -0.4573 11378TIP3 H290709 3.040 5.120 4.525 -0.2952 -0.5453 1.0277 11379TIP3 OH290710 1.833 9.080 3.707 -0.0361 0.2523 0.3052 11379TIP3 H190711 1.771 9.023 3.753 -1.0647 0.2999 -0.9528 11379TIP3 H290712 1.793 9.167 3.713 0.1957 0.3813 -0.0188 11380TIP3 OH290713 11.387 9.447 12.691 0.1010 0.2717 -0.1275 11380TIP3 H190714 11.324 9.382 12.723 -0.3309 0.5492 -0.3998 11380TIP3 H290715 11.444 9.464 12.766 0.8697 -1.1748 -0.3471 11381TIP3 OH290716 1.980 2.006 3.057 -0.3191 0.3129 -0.1700 11381TIP3 H190717 1.951 1.976 3.142 1.4522 0.9582 0.7271 11381TIP3 H290718 1.983 2.102 3.065 -0.1128 0.3786 -0.9311 11382TIP3 OH290719 5.200 11.106 10.248 -0.1064 0.0648 -0.3882 11382TIP3 H190720 5.135 11.036 10.241 0.6171 -0.6821 0.1508 11382TIP3 H290721 5.284 11.063 10.233 0.4947 0.4751 1.4751 11383TIP3 OH290722 3.256 8.623 0.064 -0.1347 0.0273 -0.1337 11383TIP3 H190723 3.306 8.546 0.038 0.7623 0.7558 -0.6413 11383TIP3 H290724 3.256 8.620 0.160 0.0521 -0.4944 -0.1470 11384TIP3 OH290725 9.173 1.781 1.530 0.2339 -0.0915 0.5199 11384TIP3 H190726 9.142 1.862 1.570 -0.1072 -0.1959 0.4787 11384TIP3 H290727 9.196 1.725 1.604 2.1796 0.6612 0.5443 11385TIP3 OH290728 0.696 7.511 12.930 0.1741 -0.2672 0.9618 11385TIP3 H190729 0.617 7.556 12.898 0.4088 -0.2839 0.3356 11385TIP3 H290730 0.679 7.419 12.914 0.5770 -0.2198 0.2250 11386TIP3 OH290731 1.698 7.337 9.267 0.7043 -0.8509 -0.4522 11386TIP3 H190732 1.789 7.366 9.262 0.6689 -0.6517 0.0213 11386TIP3 H290733 1.699 7.267 9.333 0.6072 -1.2217 -0.8372 11387TIP3 OH290734 9.098 11.128 12.316 -0.1234 0.4365 -0.1077 11387TIP3 H190735 9.117 11.098 12.226 -0.5127 0.4442 -0.1904 11387TIP3 H290736 9.154 11.072 12.371 -0.6572 -0.2849 -0.2793 11388TIP3 OH290737 10.575 8.377 8.774 -0.4830 -0.3530 0.0072 11388TIP3 H190738 10.521 8.298 8.772 1.4379 -1.8862 2.6895 11388TIP3 H290739 10.514 8.448 8.751 -3.1012 -2.2065 0.7183 11389TIP3 OH290740 9.950 5.524 3.061 -0.5856 -0.4802 0.3914 11389TIP3 H190741 10.040 5.511 3.030 0.3913 0.8532 2.4299 11389TIP3 H290742 9.899 5.536 2.981 0.8487 -2.1922 -0.8707 11390TIP3 OH290743 11.318 4.168 1.637 0.2205 -0.5608 -0.6920 11390TIP3 H190744 11.338 4.206 1.551 -0.9910 -0.1797 -0.8143 11390TIP3 H290745 11.322 4.073 1.622 -1.1488 -0.5160 -1.4698 11391TIP3 OH290746 2.764 7.826 4.223 -0.0080 -0.1081 0.4049 11391TIP3 H190747 2.803 7.909 4.193 -0.0148 0.5970 2.2124 11391TIP3 H290748 2.833 7.785 4.276 -0.6022 -0.3855 0.9813 11392TIP3 OH290749 3.413 11.557 3.857 -0.4174 -0.2074 -0.1824 11392TIP3 H190750 3.327 11.557 3.899 0.4384 -0.2185 1.6425 11392TIP3 H290751 3.475 11.548 3.929 1.1041 -0.8604 -1.5221 11393TIP3 OH290752 5.338 11.257 2.389 0.0040 0.1798 0.2707 11393TIP3 H190753 5.357 11.223 2.302 -0.4622 0.2145 0.1542 11393TIP3 H290754 5.413 11.229 2.442 -0.4206 -1.1428 0.2140 11394TIP3 OH290755 1.528 4.013 8.405 0.3928 0.1552 -0.0662 11394TIP3 H190756 1.555 4.093 8.449 1.7430 1.1874 -2.5805 11394TIP3 H290757 1.436 4.028 8.382 0.5442 0.8728 -0.2313 11395TIP3 OH290758 9.118 4.873 2.584 -0.4155 -0.3718 -0.6991 11395TIP3 H190759 9.088 4.868 2.494 -0.7803 -0.6664 -0.5631 11395TIP3 H290760 9.179 4.799 2.594 0.7073 0.4623 -1.0934 11396TIP3 OH290761 4.001 6.546 4.217 0.7628 -0.0986 0.1944 11396TIP3 H190762 4.078 6.583 4.261 0.3663 2.0020 -0.7831 11396TIP3 H290763 3.958 6.495 4.286 -0.0312 3.3289 2.5275 11397TIP3 OH290764 10.414 7.239 11.111 -0.6597 -0.1103 -0.0039 11397TIP3 H190765 10.492 7.235 11.167 -0.2824 1.4554 -0.3738 11397TIP3 H290766 10.391 7.147 11.096 -0.3460 -0.5960 2.0988 11398TIP3 OH290767 11.022 4.359 9.911 0.1002 0.4179 0.3261 11398TIP3 H190768 11.038 4.449 9.939 -2.3722 1.2569 -0.6796 11398TIP3 H290769 11.103 4.333 9.867 0.9723 2.0336 0.8958 11399TIP3 OH290770 0.819 7.933 12.463 0.5909 -0.1455 0.0235 11399TIP3 H190771 0.791 8.023 12.446 -3.8479 -0.8807 2.0050 11399TIP3 H290772 0.813 7.889 12.378 -0.3040 0.7680 -0.3961 11400TIP3 OH290773 1.289 0.173 11.098 0.2671 -0.6624 -0.0761 11400TIP3 H190774 1.239 0.174 11.016 -1.2024 -0.3937 0.7967 11400TIP3 H290775 1.370 0.126 11.076 0.3417 0.2334 -1.9182 11401TIP3 OH290776 8.700 0.904 3.232 -0.1973 0.1398 -0.7499 11401TIP3 H190777 8.632 0.847 3.197 -0.1132 0.6204 -1.7385 11401TIP3 H290778 8.654 0.962 3.293 -0.8340 0.9524 -1.9681 11402TIP3 OH290779 8.315 6.160 3.825 0.4035 -0.4022 0.4540 11402TIP3 H190780 8.221 6.177 3.823 0.6026 2.2634 3.6835 11402TIP3 H290781 8.329 6.115 3.909 2.0844 0.0091 0.4278 11403TIP3 OH290782 10.551 5.767 2.806 0.3185 0.0746 -0.0248 11403TIP3 H190783 10.596 5.726 2.879 -1.3254 1.8928 2.1462 11403TIP3 H290784 10.551 5.860 2.827 -4.3786 0.2276 0.1939 11404TIP3 OH290785 10.152 3.426 12.966 0.1782 -0.6176 -0.1082 11404TIP3 H190786 10.171 3.364 13.036 2.8188 -1.0830 -1.1201 11404TIP3 H290787 10.159 3.374 12.886 -0.3001 0.4327 -0.8536 11405TIP3 OH290788 11.475 1.255 10.958 0.5145 0.5200 -0.3444 11405TIP3 H190789 11.418 1.183 10.932 0.7866 0.4341 -0.7203 11405TIP3 H290790 11.531 1.217 11.026 0.4730 0.4535 -0.3464 11406TIP3 OH290791 11.135 9.549 0.357 -0.1676 -0.4921 -0.3914 11406TIP3 H190792 11.219 9.596 0.358 0.2507 -1.1772 1.2117 11406TIP3 H290793 11.159 9.456 0.354 -0.9341 -0.6745 -1.6678 11407TIP3 OH290794 7.990 6.323 1.144 -0.2361 0.3551 -0.1429 11407TIP3 H190795 8.022 6.234 1.157 1.3985 1.0534 0.8126 11407TIP3 H290796 8.057 6.366 1.091 -1.1247 0.9832 -0.8080 11408TIP3 OH290797 4.239 5.963 4.249 -0.3372 -0.4484 0.5480 11408TIP3 H190798 4.171 5.907 4.285 -0.2926 -0.7759 0.1286 11408TIP3 H290799 4.204 5.992 4.165 0.2649 -1.0587 0.0778 11409TIP3 OH290800 8.650 1.198 4.447 0.1783 0.1515 -0.5265 11409TIP3 H190801 8.587 1.199 4.519 0.4335 0.5859 -0.3084 11409TIP3 H290802 8.651 1.287 4.413 -0.6469 -0.2621 -1.6982 11410TIP3 OH290803 1.282 4.479 0.627 -0.2352 0.6929 -0.3510 11410TIP3 H190804 1.278 4.560 0.678 -0.1403 1.5036 -1.6134 11410TIP3 H290805 1.374 4.469 0.604 -0.2801 0.3322 -0.3838 11411TIP3 OH290806 6.986 5.184 11.110 -0.0918 -0.1945 0.0255 11411TIP3 H190807 7.032 5.257 11.152 0.0742 0.0936 -0.6539 11411TIP3 H290808 7.055 5.136 11.064 -0.1565 -0.9333 0.6726 11412TIP3 OH290809 1.218 3.988 5.015 -0.4177 -0.2651 -0.2828 11412TIP3 H190810 1.128 3.959 5.029 -0.2085 -0.9579 -0.3635 11412TIP3 H290811 1.214 4.041 4.935 -0.7575 -0.2598 -0.2622 11413TIP3 OH290812 7.514 6.125 7.808 0.1406 0.0722 0.6186 11413TIP3 H190813 7.585 6.060 7.811 -0.0804 -0.2408 -0.4315 11413TIP3 H290814 7.541 6.192 7.871 3.1018 1.6636 -2.0235 11414TIP3 OH290815 5.611 0.996 12.467 -0.7895 -0.3275 0.4874 11414TIP3 H190816 5.653 0.912 12.450 -1.6650 -0.5560 -0.6186 11414TIP3 H290817 5.524 0.988 12.430 -0.8326 1.1340 0.1971 11415TIP3 OH290818 10.272 7.503 -0.003 -0.4098 -0.0523 -0.4161 11415TIP3 H190819 10.178 7.485 -0.001 -0.6005 0.9804 1.2551 11415TIP3 H290820 10.281 7.594 0.023 1.1376 -0.6199 1.3370 11416TIP3 OH290821 8.502 2.812 0.395 -0.3335 0.3915 -0.0546 11416TIP3 H190822 8.504 2.728 0.349 -0.7851 1.3151 -1.8504 11416TIP3 H290823 8.435 2.863 0.349 0.7420 2.1535 0.2517 11417TIP3 OH290824 11.302 8.319 12.046 0.2077 0.3178 0.4392 11417TIP3 H190825 11.349 8.388 12.093 1.0387 -0.1809 0.3775 11417TIP3 H290826 11.368 8.283 11.986 0.2406 -1.5006 1.4935 11418TIP3 OH290827 6.761 1.685 9.782 0.0778 -0.0017 0.0592 11418TIP3 H190828 6.746 1.630 9.705 -1.4455 0.2595 0.1434 11418TIP3 H290829 6.717 1.767 9.761 2.3421 1.2580 -0.0833 11419TIP3 OH290830 2.326 3.526 11.510 0.0135 -0.1055 0.7700 11419TIP3 H190831 2.306 3.433 11.513 -0.9200 0.0065 -0.8558 11419TIP3 H290832 2.368 3.544 11.594 -0.3627 -1.8465 1.3769 11420TIP3 OH290833 5.690 11.215 9.262 0.1370 0.2018 0.0363 11420TIP3 H190834 5.595 11.223 9.272 0.2150 -0.0870 1.2335 11420TIP3 H290835 5.703 11.183 9.173 -0.8974 0.0930 -0.0803 11421TIP3 OH290836 6.394 7.822 11.989 -0.3590 -0.3570 0.0189 11421TIP3 H190837 6.345 7.768 12.051 0.1485 -1.1750 -0.2798 11421TIP3 H290838 6.485 7.794 11.999 -0.0818 0.4802 -0.1121 11422TIP3 OH290839 6.283 9.542 11.580 -0.2191 -0.2032 0.1364 11422TIP3 H190840 6.200 9.501 11.608 -0.5652 0.6415 0.3791 11422TIP3 H290841 6.318 9.481 11.515 -0.2816 -1.3270 1.1082 11423TIP3 OH290842 0.294 5.370 4.770 0.5912 -0.0678 -0.1462 11423TIP3 H190843 0.207 5.340 4.743 0.7632 0.8413 -1.8336 11423TIP3 H290844 0.346 5.290 4.777 -0.2487 -0.5811 0.4173 11424TIP3 OH290845 7.277 6.582 2.471 -0.4620 -0.5107 -0.0753 11424TIP3 H190846 7.273 6.565 2.566 -0.8535 -2.8292 -0.4538 11424TIP3 H290847 7.291 6.496 2.432 -0.8294 0.3319 -2.1801 11425TIP3 OH290848 4.379 4.320 1.000 -0.1798 -0.3766 0.4082 11425TIP3 H190849 4.464 4.359 0.981 -0.0231 -0.3829 1.0957 11425TIP3 H290850 4.367 4.255 0.930 0.2512 -0.1858 0.1504 11426TIP3 OH290851 5.075 2.965 9.907 -0.3431 0.0897 0.2579 11426TIP3 H190852 5.049 2.888 9.957 -2.3358 0.2779 -0.4203 11426TIP3 H290853 5.058 3.039 9.966 -1.0012 0.1813 -0.0349 11427TIP3 OH290854 5.022 4.769 0.782 -0.0758 -0.1690 0.6281 11427TIP3 H190855 5.002 4.797 0.693 -1.1027 0.2025 0.9669 11427TIP3 H290856 5.095 4.707 0.772 -0.2132 -0.1652 -0.4635 11428TIP3 OH290857 1.260 4.051 12.351 0.8614 -0.5132 -0.1087 11428TIP3 H190858 1.193 4.119 12.341 0.8267 -0.8387 -3.4963 11428TIP3 H290859 1.286 4.055 12.443 -1.0343 2.2464 0.4244 11429TIP3 OH290860 1.035 3.931 3.402 0.0186 0.4205 0.4178 11429TIP3 H190861 1.037 3.915 3.308 0.0169 2.2499 0.0560 11429TIP3 H290862 1.079 4.015 3.413 0.7024 -0.1105 2.1527 11430TIP3 OH290863 11.370 9.546 13.006 0.1519 -0.0546 -0.4676 11430TIP3 H190864 11.352 9.529 13.099 -0.5748 3.6266 0.2650 11430TIP3 H290865 11.448 9.602 13.007 0.4561 -0.3967 -2.1594 11431TIP3 OH290866 1.624 0.332 0.918 -0.2254 0.0483 -0.5295 11431TIP3 H190867 1.678 0.305 0.992 -0.3392 -0.2080 -0.5403 11431TIP3 H290868 1.535 0.309 0.943 -0.2152 -0.4586 -0.9324 11432TIP3 OH290869 4.557 5.476 9.534 0.3770 0.2333 0.0639 11432TIP3 H190870 4.641 5.474 9.488 0.7738 -0.8819 0.7941 11432TIP3 H290871 4.523 5.387 9.525 0.3644 0.0422 1.7062 11433TIP3 OH290872 3.220 5.516 2.893 0.0871 -0.1039 0.4738 11433TIP3 H190873 3.232 5.528 2.987 -0.2957 -0.5062 0.5787 11433TIP3 H290874 3.296 5.465 2.865 0.9648 1.2394 0.2876 11434TIP3 OH290875 9.943 11.406 11.974 -0.1956 0.1001 -0.3278 11434TIP3 H190876 9.850 11.431 11.971 0.1633 1.6736 0.6244 11434TIP3 H290877 9.962 11.398 12.068 -0.1323 -3.4575 -0.4876 11435TIP3 OH290878 10.697 1.901 11.836 0.1500 -0.7893 0.5203 11435TIP3 H190879 10.667 1.852 11.913 0.7576 0.4045 1.5581 11435TIP3 H290880 10.717 1.989 11.870 -0.1247 -0.0550 -1.1201 11436TIP3 OH290881 4.233 4.522 10.938 0.3599 -0.6876 -0.4079 11436TIP3 H190882 4.183 4.495 11.015 -0.6093 0.3300 -0.6408 11436TIP3 H290883 4.175 4.503 10.864 -0.1363 1.3892 -0.6190 11437TIP3 OH290884 0.580 9.525 10.652 -0.1306 -0.0385 -0.2130 11437TIP3 H190885 0.580 9.605 10.705 1.6354 -0.0358 -0.1603 11437TIP3 H290886 0.626 9.550 10.572 -0.3111 -0.7915 -0.5546 11438TIP3 OH290887 4.874 10.853 12.496 -0.6682 0.1940 0.4674 11438TIP3 H190888 4.828 10.819 12.419 2.5140 0.1549 -1.6152 11438TIP3 H290889 4.868 10.949 12.486 -2.9041 0.2723 1.9881 11439TIP3 OH290890 5.910 3.483 1.932 0.1550 0.4328 -0.4215 11439TIP3 H190891 5.980 3.466 1.869 1.5895 1.5659 0.8028 11439TIP3 H290892 5.955 3.488 2.017 -1.0769 3.1872 0.1658 11440TIP3 OH290893 11.000 6.786 9.650 0.5475 0.5055 -0.3829 11440TIP3 H190894 11.051 6.772 9.571 -1.0133 1.0596 -1.5384 11440TIP3 H290895 11.050 6.743 9.719 2.9047 1.5956 -1.2971 11441TIP3 OH290896 1.738 6.040 11.568 -0.0912 -0.2350 0.1386 11441TIP3 H190897 1.709 5.959 11.609 0.4454 -0.7567 -0.4854 11441TIP3 H290898 1.762 6.014 11.479 1.2622 0.3626 0.3123 11442TIP3 OH290899 6.247 1.527 1.908 0.5019 0.3195 -0.7739 11442TIP3 H190900 6.193 1.516 1.986 1.2330 2.8257 0.1806 11442TIP3 H290901 6.235 1.445 1.859 -1.1962 -0.7003 1.1761 11443TIP3 OH290902 4.257 2.470 11.890 -0.3967 -0.0152 0.3629 11443TIP3 H190903 4.339 2.452 11.937 0.9336 0.1115 -1.7634 11443TIP3 H290904 4.221 2.547 11.934 0.1119 -0.6209 1.9322 11444TIP3 OH290905 1.183 10.971 0.487 0.6374 0.1038 -0.3047 11444TIP3 H190906 1.202 11.028 0.562 0.5024 -0.3517 0.0768 11444TIP3 H290907 1.179 11.031 0.412 0.4930 0.5979 0.0928 11445TIP3 OH290908 9.346 9.697 1.087 0.1271 0.4089 0.2934 11445TIP3 H190909 9.383 9.773 1.131 -0.8786 -0.0294 1.9705 11445TIP3 H290910 9.417 9.632 1.085 0.0751 0.2960 1.6440 11446TIP3 OH290911 9.462 3.248 8.610 -0.3073 0.1435 -0.0424 11446TIP3 H190912 9.535 3.238 8.672 -0.8830 1.1066 0.8294 11446TIP3 H290913 9.456 3.163 8.567 2.7564 0.6568 -1.8170 11447TIP3 OH290914 9.129 5.884 0.422 -0.1323 -0.1306 0.2736 11447TIP3 H190915 9.177 5.909 0.344 1.1656 1.1921 1.4393 11447TIP3 H290916 9.041 5.863 0.391 -0.2542 2.3684 -1.2900 11448TIP3 OH290917 11.359 -0.028 3.974 -0.0662 0.4189 0.0084 11448TIP3 H190918 11.374 0.048 3.918 -0.5307 -0.0056 -0.7088 11448TIP3 H290919 11.405 -0.008 4.055 4.1435 -0.5920 -1.8341 11449TIP3 OH290920 10.928 3.784 9.827 0.2849 0.1288 0.0972 11449TIP3 H190921 10.940 3.870 9.786 0.2965 -0.3494 -0.9361 11449TIP3 H290922 10.833 3.770 9.823 0.5135 -1.1192 -2.3492 11450TIP3 OH290923 6.794 2.762 11.674 0.7212 -0.2072 -0.4497 11450TIP3 H190924 6.853 2.767 11.598 0.2918 -0.0981 -0.7815 11450TIP3 H290925 6.707 2.776 11.637 0.3425 -1.6813 -0.1632 11451TIP3 OH290926 8.270 2.291 0.397 0.1265 -0.1004 -0.9232 11451TIP3 H190927 8.216 2.306 0.475 -1.1914 -1.1627 -1.5932 11451TIP3 H290928 8.303 2.202 0.408 -0.4141 -0.4109 -1.7591 11452TIP3 OH290929 10.664 0.393 2.582 0.0834 0.3283 -0.1770 11452TIP3 H190930 10.714 0.403 2.501 1.3804 0.2545 0.5910 11452TIP3 H290931 10.621 0.308 2.574 -0.7468 0.8260 -1.2733 11453TIP3 OH290932 3.287 3.686 11.592 -0.1088 -0.2715 -0.4253 11453TIP3 H190933 3.256 3.656 11.677 0.6059 0.0244 -0.0600 11453TIP3 H290934 3.382 3.686 11.599 -0.0636 1.3089 -0.6757 11454TIP3 OH290935 0.643 4.091 11.983 0.0433 0.4589 -0.2714 11454TIP3 H190936 0.703 4.036 12.033 -0.4011 0.7159 0.5570 11454TIP3 H290937 0.668 4.181 12.003 0.7810 0.5863 -1.6398 11455TIP3 OH290938 2.391 6.682 4.012 0.6230 -0.1334 -0.3971 11455TIP3 H190939 2.402 6.597 3.970 -0.0878 -0.8728 0.8729 11455TIP3 H290940 2.317 6.722 3.967 -1.8809 -2.0132 1.7207 11456TIP3 OH290941 8.239 7.138 8.558 -0.4320 0.7901 0.4813 11456TIP3 H190942 8.262 7.049 8.530 2.3544 1.8062 -0.7300 11456TIP3 H290943 8.313 7.167 8.611 -0.5831 2.9203 -0.3786 11457TIP3 OH290944 7.716 4.288 9.816 -0.1228 -0.2758 -0.0376 11457TIP3 H190945 7.796 4.333 9.790 0.4143 -1.5079 -0.6366 11457TIP3 H290946 7.688 4.241 9.737 -0.1801 -1.6495 0.7609 11458TIP3 OH290947 5.889 11.036 2.418 -0.3674 0.4405 -0.4692 11458TIP3 H190948 5.977 11.008 2.394 0.4778 3.3904 -1.0928 11458TIP3 H290949 5.884 11.020 2.513 1.3440 1.4026 -0.1727 11459TIP3 OH290950 5.078 1.798 10.934 -0.7061 0.1985 -0.0708 11459TIP3 H190951 5.002 1.822 10.880 -0.4282 0.7062 -0.2347 11459TIP3 H290952 5.040 1.752 11.009 -1.3021 1.6863 0.5718 11460TIP3 OH290953 11.279 8.295 8.023 0.4589 0.0052 -0.4252 11460TIP3 H190954 11.305 8.378 7.981 -2.8747 1.5734 0.2997 11460TIP3 H290955 11.293 8.310 8.116 -0.0733 -0.2786 -0.2979 11461TIP3 OH290956 2.969 7.839 2.177 0.3694 0.2408 0.5714 11461TIP3 H190957 2.902 7.908 2.175 0.4187 0.3505 1.9916 11461TIP3 H290958 3.051 7.887 2.189 0.7069 0.0901 -0.9356 11462TIP3 OH290959 8.214 7.474 2.955 0.0862 0.4257 0.4537 11462TIP3 H190960 8.194 7.383 2.973 1.5641 0.6421 4.2185 11462TIP3 H290961 8.291 7.472 2.898 2.3937 -0.9158 3.3879 11463TIP3 OH290962 6.243 0.880 11.122 0.2587 -0.3184 -0.4001 11463TIP3 H190963 6.327 0.884 11.167 1.1285 -1.0973 -1.8938 11463TIP3 H290964 6.180 0.862 11.192 1.8002 -3.4059 0.3818 11464TIP3 OH290965 2.040 1.952 1.836 -0.2445 0.1757 0.2312 11464TIP3 H190966 2.001 1.972 1.921 1.3358 -1.3778 1.4046 11464TIP3 H290967 2.001 1.868 1.811 -1.3828 1.0562 -1.0632 11465TIP3 OH290968 6.204 3.117 9.502 -0.8170 -0.3587 -0.0957 11465TIP3 H190969 6.296 3.088 9.498 -0.1650 1.5074 0.3311 11465TIP3 H290970 6.173 3.085 9.586 0.1273 0.8090 0.7221 11466TIP3 OH290971 6.995 10.155 2.053 0.0624 -0.1804 -0.2321 11466TIP3 H190972 7.081 10.184 2.022 1.3762 -0.9779 2.3505 11466TIP3 H290973 6.936 10.227 2.031 1.8379 1.3901 -0.1338 11467TIP3 OH290974 11.654 0.004 0.725 -0.5996 0.2959 0.2119 11467TIP3 H190975 11.652 0.056 0.805 3.1780 0.8774 0.1058 11467TIP3 H290976 11.680 0.066 0.657 2.8247 -1.3468 -0.1546 11468TIP3 OH290977 0.231 4.083 0.362 0.1279 0.1470 -0.3827 11468TIP3 H190978 0.240 4.135 0.283 -0.3864 -0.5569 -0.9164 11468TIP3 H290979 0.317 4.043 0.374 -0.0730 -0.5436 -1.1675 11469TIP3 OH290980 7.684 10.331 2.822 -0.0302 -0.2983 -0.8072 11469TIP3 H190981 7.685 10.240 2.854 -0.2669 -0.2137 -0.5507 11469TIP3 H290982 7.774 10.348 2.795 0.0170 -0.6094 -0.8532 11470TIP3 OH290983 0.820 6.975 12.113 0.5295 -0.0465 0.0946 11470TIP3 H190984 0.853 6.965 12.024 1.3064 -2.8537 0.6171 11470TIP3 H290985 0.855 7.060 12.142 2.4533 -0.2709 -1.3798 11471TIP3 OH290986 4.824 6.566 0.449 -0.2199 0.8197 -0.0318 11471TIP3 H190987 4.897 6.505 0.456 -1.0331 -0.1129 0.5725 11471TIP3 H290988 4.827 6.597 0.358 0.3768 0.0986 -0.2662 11472TIP3 OH290989 3.905 4.230 1.632 -0.0003 -0.2252 0.3997 11472TIP3 H190990 3.971 4.168 1.599 0.1628 0.6652 -1.0516 11472TIP3 H290991 3.843 4.175 1.680 0.4889 -1.4294 -0.2812 11473TIP3 OH290992 7.207 6.914 4.442 0.2068 -0.1017 -0.0848 11473TIP3 H190993 7.114 6.892 4.439 -0.9322 3.8380 0.2943 11473TIP3 H290994 7.228 6.919 4.535 -0.5412 3.2239 0.0152 11474TIP3 OH290995 7.318 7.373 2.348 0.3405 0.5189 0.8819 11474TIP3 H190996 7.301 7.408 2.261 1.4200 1.4713 1.0126 11474TIP3 H290997 7.407 7.339 2.343 -0.2218 -1.0396 1.1428 11475TIP3 OH290998 9.457 1.112 11.534 -0.2050 -0.6347 0.3042 11475TIP3 H190999 9.466 1.094 11.440 0.2958 -1.7121 0.5444 11475TIP3 H291000 9.535 1.162 11.557 0.3758 -1.5706 0.4158 11476TIP3 OH291001 0.285 3.669 3.790 -0.5631 0.2822 -0.4796 11476TIP3 H191002 0.320 3.587 3.823 0.3841 -0.0539 -2.1704 11476TIP3 H291003 0.345 3.695 3.720 -3.9256 -0.6975 -4.1413 11477TIP3 OH291004 4.891 6.367 3.997 -0.0455 0.1620 -0.3054 11477TIP3 H191005 4.824 6.426 3.963 0.7025 1.1969 -0.0397 11477TIP3 H291006 4.885 6.289 3.942 -1.8381 0.0034 0.0748 11478TIP3 OH291007 11.168 3.284 12.910 0.2854 0.0465 -0.7749 11478TIP3 H191008 11.192 3.264 12.819 2.1344 0.7359 -0.4898 11478TIP3 H291009 11.161 3.199 12.952 0.4058 -0.2449 -1.3275 11479TIP3 OH291010 9.233 2.604 9.263 0.2886 -1.0754 -0.3359 11479TIP3 H191011 9.211 2.654 9.341 0.9457 -0.5308 -0.4888 11479TIP3 H291012 9.193 2.518 9.277 -2.3040 -0.0532 -0.8090 11480TIP3 OH291013 7.892 8.278 1.907 -0.4646 0.4287 0.1411 11480TIP3 H191014 7.986 8.281 1.889 -0.3003 -0.8833 0.7075 11480TIP3 H291015 7.871 8.367 1.938 0.7609 0.5060 0.8289 11481TIP3 OH291016 4.279 6.774 2.976 -0.0729 -0.1388 -0.5121 11481TIP3 H191017 4.266 6.862 3.010 0.6995 -0.4633 0.6775 11481TIP3 H291018 4.194 6.749 2.940 -0.9424 0.2465 1.1721 11482TIP3 OH291019 10.470 4.072 8.531 0.2406 0.2191 -0.1250 11482TIP3 H191020 10.544 4.079 8.471 -0.4753 -0.1896 -1.0762 11482TIP3 H291021 10.442 3.981 8.524 -0.0997 0.2636 0.5473 11483TIP3 OH291022 4.645 1.688 3.803 -0.4894 -0.5694 -0.6750 11483TIP3 H191023 4.666 1.622 3.738 1.3736 -1.0821 0.3776 11483TIP3 H291024 4.723 1.743 3.807 -2.2527 2.2986 -2.1072 11484TIP3 OH291025 10.630 2.317 10.393 -0.6020 -0.5049 -0.1794 11484TIP3 H191026 10.613 2.321 10.299 -0.0414 -0.6042 -0.2842 11484TIP3 H291027 10.544 2.300 10.432 -1.3291 2.0169 -0.4830 11485TIP3 OH291028 1.669 9.157 8.501 0.2403 -0.1304 -0.3370 11485TIP3 H191029 1.621 9.078 8.526 1.0628 -0.6779 -0.4596 11485TIP3 H291030 1.658 9.163 8.406 -1.1068 0.7758 -0.1585 11486TIP3 OH291031 4.347 3.701 10.559 -0.0669 0.0226 -0.1559 11486TIP3 H191032 4.274 3.713 10.620 -0.2335 -1.4239 -0.0157 11486TIP3 H291033 4.399 3.780 10.568 0.5039 -0.5483 2.7051 11487TIP3 OH291034 6.811 3.379 12.333 -0.3383 0.0641 0.2884 11487TIP3 H191035 6.762 3.376 12.415 -0.0850 0.5948 0.4606 11487TIP3 H291036 6.882 3.316 12.345 -0.1068 0.3856 0.6026 11488TIP3 OH291037 5.462 9.525 11.995 -0.2989 0.0525 0.6822 11488TIP3 H191038 5.469 9.433 11.973 -0.9640 0.2033 -0.1855 11488TIP3 H291039 5.526 9.538 12.066 1.1790 -0.6477 -0.4787 11489TIP3 OH291040 1.008 7.490 11.586 0.2684 0.2655 -0.4541 11489TIP3 H191041 1.066 7.492 11.510 0.0074 0.4189 -0.6493 11489TIP3 H291042 0.989 7.582 11.604 -0.0194 0.2111 -0.4718 11490TIP3 OH291043 7.998 2.042 11.932 0.0749 0.2615 -0.8977 11490TIP3 H191044 7.939 1.971 11.909 -1.8418 1.8794 -1.1856 11490TIP3 H291045 7.978 2.112 11.869 0.4542 1.8115 0.6253 11491TIP3 OH291046 8.810 7.089 12.268 0.2410 -0.0030 -0.3835 11491TIP3 H191047 8.772 7.010 12.307 -0.2805 0.1281 -0.6123 11491TIP3 H291048 8.735 7.134 12.228 0.4928 0.7306 -0.0471 11492TIP3 OH291049 9.924 8.374 1.839 0.1339 -0.5391 -0.1519 11492TIP3 H191050 9.834 8.342 1.847 0.2146 -1.2660 -1.7383 11492TIP3 H291051 9.978 8.298 1.864 0.3253 -0.2532 0.3276 11493TIP3 OH291052 9.434 6.030 13.169 0.3975 -0.4057 -0.4741 11493TIP3 H191053 9.443 6.106 13.112 0.7716 0.9369 1.2804 11493TIP3 H291054 9.522 6.016 13.205 -0.1346 -0.1870 0.9796 11494TIP3 OH291055 2.683 9.741 0.394 0.5319 -0.1599 0.5935 11494TIP3 H191056 2.679 9.802 0.467 1.3303 0.2710 0.2862 11494TIP3 H291057 2.772 9.705 0.397 0.8424 0.4390 -0.6190 11495TIP3 OH291058 11.240 6.172 1.786 0.5111 0.2714 0.5540 11495TIP3 H191059 11.193 6.180 1.869 0.4845 0.9263 0.4777 11495TIP3 H291060 11.188 6.221 1.723 0.9377 0.4328 0.3174 11496TIP3 OH291061 3.889 6.951 10.312 -0.0018 0.0822 0.1072 11496TIP3 H191062 3.858 7.015 10.247 -0.1098 0.5544 0.6125 11496TIP3 H291063 3.818 6.948 10.377 1.4824 2.1816 2.0118 11497TIP3 OH291064 1.021 9.079 12.447 0.3496 0.5590 0.5834 11497TIP3 H191065 0.978 9.127 12.377 0.0725 0.9395 1.0037 11497TIP3 H291066 0.967 9.000 12.459 2.4577 -1.5060 -2.1638 11498TIP3 OH291067 8.933 9.992 3.575 0.0821 0.0926 -0.1650 11498TIP3 H191068 8.953 9.931 3.504 0.5126 -1.1437 0.9757 11498TIP3 H291069 8.887 10.064 3.532 2.3278 0.5258 -2.0708 11499TIP3 OH291070 1.121 8.043 1.296 0.2485 0.0242 0.0095 11499TIP3 H191071 1.054 7.986 1.257 0.4281 0.6596 -1.2672 11499TIP3 H291072 1.175 7.984 1.347 -0.2641 -0.7772 -0.3461 11500TIP3 OH291073 5.404 1.601 9.524 -0.6400 0.0412 0.5224 11500TIP3 H191074 5.494 1.627 9.503 -0.4438 -2.2670 -2.0715 11500TIP3 H291075 5.356 1.684 9.531 1.7545 1.3994 2.9132 11501TIP3 OH291076 0.511 9.706 10.853 0.4648 -0.0330 -0.0336 11501TIP3 H191077 0.423 9.678 10.879 0.9234 -0.5756 0.9810 11501TIP3 H291078 0.564 9.694 10.931 0.7742 3.4898 0.4494 11502TIP3 OH291079 11.343 8.070 9.277 -0.4619 -0.3212 -0.3596 11502TIP3 H191080 11.395 8.024 9.211 -0.3667 -1.4121 0.4341 11502TIP3 H291081 11.266 8.101 9.231 0.2925 0.2088 -1.2848 11503TIP3 OH291082 1.687 0.163 12.044 0.1276 0.1486 0.1151 11503TIP3 H191083 1.750 0.127 12.106 -0.2226 -0.6038 0.0481 11503TIP3 H291084 1.696 0.258 12.053 0.3963 0.0497 0.9891 11504TIP3 OH291085 7.111 11.237 3.814 -0.4903 -0.1488 0.2518 11504TIP3 H191086 7.108 11.298 3.740 0.4104 -1.6710 -1.1216 11504TIP3 H291087 7.055 11.277 3.880 -0.0508 2.0633 -0.6233 11505TIP3 OH291088 3.465 7.792 12.223 0.2179 0.3471 0.4807 11505TIP3 H191089 3.552 7.772 12.259 -0.2584 -0.8907 1.0020 11505TIP3 H291090 3.440 7.874 12.265 1.6312 1.3856 -0.6086 11506TIP3 OH291091 2.655 11.605 4.994 0.1312 -0.2130 0.0329 11506TIP3 H191092 2.734 11.655 5.016 -0.3348 -0.1606 1.7227 11506TIP3 H291093 2.604 11.664 4.939 1.7151 -0.6462 -2.0418 11507TIP3 OH291094 9.514 5.509 9.923 0.1678 0.3069 0.3784 11507TIP3 H191095 9.504 5.457 10.003 2.4917 1.4237 1.5126 11507TIP3 H291096 9.451 5.580 9.931 0.0551 0.1374 1.0005 11508TIP3 OH291097 3.373 9.435 11.012 -0.1125 0.1254 0.1423 11508TIP3 H191098 3.445 9.374 11.000 -0.2869 0.1965 -1.4798 11508TIP3 H291099 3.349 9.462 10.924 -1.4201 0.9334 0.7085 11509TIP3 OH291100 9.727 7.451 11.735 0.0877 0.2741 -0.4211 11509TIP3 H191101 9.736 7.531 11.787 1.2309 -0.2499 0.2367 11509TIP3 H291102 9.708 7.383 11.800 -2.7566 0.2531 -1.1498 11510TIP3 OH291103 3.197 6.436 9.349 0.5334 -0.4671 -0.4845 11510TIP3 H191104 3.177 6.505 9.285 0.9016 -0.2680 -0.3913 11510TIP3 H291105 3.293 6.436 9.354 0.5455 -1.1491 -0.6586 11511TIP3 OH291106 2.156 11.303 1.214 -0.3741 0.0640 0.6183 11511TIP3 H191107 2.138 11.308 1.120 -2.2020 0.9873 0.9729 11511TIP3 H291108 2.220 11.232 1.223 -1.0171 -0.8036 -1.2052 11512TIP3 OH291109 0.979 10.641 11.855 -0.4139 0.2843 -0.2406 11512TIP3 H191110 1.023 10.657 11.938 -1.0060 -0.5727 0.2554 11512TIP3 H291111 0.963 10.729 11.819 -0.1177 0.6608 0.5255 11513TIP3 OH291112 8.418 10.394 2.601 0.1563 0.2562 0.6071 11513TIP3 H191113 8.483 10.389 2.531 -1.5799 1.6980 -1.2211 11513TIP3 H291114 8.394 10.486 2.606 -0.7786 -0.0309 2.1728 11514TIP3 OH291115 1.246 7.289 11.065 -0.2428 0.1086 0.2445 11514TIP3 H191116 1.179 7.308 11.130 -1.1342 0.8651 -0.8554 11514TIP3 H291117 1.252 7.370 11.013 0.4973 -0.4463 -0.5564 11515TIP3 OH291118 8.427 9.017 2.461 0.7060 0.1789 0.1210 11515TIP3 H191119 8.483 9.055 2.529 -0.5474 1.8441 0.3102 11515TIP3 H291120 8.431 8.923 2.476 1.0056 0.4552 2.0753 11516TIP3 OH291121 0.837 6.384 0.119 0.6491 0.5492 -0.5109 11516TIP3 H191122 0.914 6.326 0.123 1.1119 1.0178 -2.1422 11516TIP3 H291123 0.785 6.350 0.046 -0.5489 0.4463 0.3622 11517TIP3 OH291124 4.681 5.925 12.993 0.3796 0.6369 0.1200 11517TIP3 H191125 4.637 5.985 13.054 -0.2559 0.3825 -0.0758 11517TIP3 H291126 4.707 5.851 13.048 1.4410 1.2189 0.4199 11518TIP3 OH291127 6.201 10.293 9.383 -0.2257 0.3299 0.3785 11518TIP3 H191128 6.252 10.287 9.302 -0.7476 1.0286 -0.0098 11518TIP3 H291129 6.114 10.320 9.354 -1.1802 -1.9715 0.9121 11519TIP3 OH291130 6.850 6.194 4.906 0.4974 0.1263 0.0045 11519TIP3 H191131 6.893 6.243 4.836 0.0594 -1.3221 -1.3362 11519TIP3 H291132 6.897 6.219 4.985 1.1433 1.6660 -0.8213 11520TIP3 OH291133 2.950 2.016 10.969 0.1812 0.1969 -0.9511 11520TIP3 H191134 2.927 2.104 10.999 0.3708 0.1414 -0.6435 11520TIP3 H291135 3.002 1.979 11.040 1.5349 0.4461 -1.7710 11521TIP3 OH291136 2.286 7.508 11.533 -0.2097 -0.3539 -0.3717 11521TIP3 H191137 2.192 7.490 11.522 0.0800 -2.1560 -0.1958 11521TIP3 H291138 2.289 7.591 11.581 -1.7182 -0.3370 -0.2542 11522TIP3 OH291139 2.838 1.286 3.700 0.4225 -0.4988 -0.0814 11522TIP3 H191140 2.918 1.270 3.751 0.3131 -0.4351 0.1115 11522TIP3 H291141 2.866 1.279 3.609 0.6926 -0.2784 -0.0174 11523TIP3 OH291142 0.367 0.026 8.977 0.1375 0.4508 0.1701 11523TIP3 H191143 0.391 0.032 8.884 1.6968 0.5729 0.5600 11523TIP3 H291144 0.310 0.102 8.992 -0.2695 0.3377 -0.7095 11524TIP3 OH291145 7.242 0.788 9.581 0.1798 0.3523 0.1100 11524TIP3 H191146 7.204 0.713 9.626 1.4087 -0.5374 -0.2879 11524TIP3 H291147 7.221 0.863 9.637 0.8252 -0.5918 1.6716 11525TIP3 OH291148 10.430 10.671 8.990 -0.6416 -0.2950 -0.3742 11525TIP3 H191149 10.415 10.613 9.064 -1.4415 -1.3863 -1.3564 11525TIP3 H291150 10.345 10.678 8.947 0.3129 -1.8685 -2.7230 11526TIP3 OH291151 3.274 11.074 2.836 -0.2346 -0.6316 -0.4307 11526TIP3 H191152 3.332 11.039 2.903 -0.5646 0.2335 0.3302 11526TIP3 H291153 3.193 11.093 2.883 -0.0914 1.0586 -0.8259 11527TIP3 OH291154 6.636 2.833 8.621 -0.0386 0.4778 -0.7307 11527TIP3 H191155 6.643 2.897 8.691 -1.8598 3.0631 -2.7530 11527TIP3 H291156 6.697 2.863 8.554 0.9072 -1.3640 -0.7737 11528TIP3 OH291157 11.183 7.000 8.360 0.2937 -0.8917 -0.6725 11528TIP3 H191158 11.258 6.963 8.314 0.2124 -0.3004 -1.2901 11528TIP3 H291159 11.108 6.947 8.331 0.1026 0.0208 -1.9194 11529TIP3 OH291160 1.938 6.386 5.113 -0.6702 0.1602 0.5391 11529TIP3 H191161 1.984 6.407 5.032 -1.3794 -0.9550 -0.1819 11529TIP3 H291162 2.000 6.329 5.161 0.3639 2.0000 1.5160 11530TIP3 OH291163 6.630 9.000 12.645 -0.7312 0.4361 -0.0806 11530TIP3 H191164 6.612 9.038 12.732 0.6272 -0.2610 0.5391 11530TIP3 H291165 6.602 9.068 12.584 0.9397 2.1875 0.9766 11531TIP3 OH291166 8.955 2.992 3.956 -0.0367 -0.0903 0.0935 11531TIP3 H191167 8.954 3.081 3.990 -0.6075 -0.0455 -0.0305 11531TIP3 H291168 9.000 2.998 3.872 0.9739 -0.1233 0.6209 11532TIP3 OH291169 3.324 6.774 11.300 0.6402 -0.2212 0.0422 11532TIP3 H191170 3.322 6.681 11.277 0.0395 -0.1705 -0.1464 11532TIP3 H291171 3.415 6.792 11.323 0.8406 -0.7555 -0.3296 11533TIP3 OH291172 0.179 6.483 4.197 0.2757 0.3148 0.4590 11533TIP3 H191173 0.141 6.475 4.284 -0.0031 0.9048 0.3972 11533TIP3 H291174 0.244 6.413 4.192 -0.4665 -0.4046 0.7365 11534TIP3 OH291175 10.995 9.993 11.162 -0.4189 -0.1121 -0.0157 11534TIP3 H191176 11.043 9.917 11.130 0.0219 -0.2281 0.9071 11534TIP3 H291177 11.063 10.057 11.185 -0.7584 0.2609 -0.0363 11535TIP3 OH291178 0.880 4.608 3.349 0.5688 0.0992 -0.2373 11535TIP3 H191179 0.787 4.586 3.346 0.6788 -0.8179 1.6804 11535TIP3 H291180 0.885 4.698 3.316 -1.3198 1.0273 1.7772 11536TIP3 OH291181 2.079 0.246 10.410 -0.3266 -0.2507 -0.6779 11536TIP3 H191182 2.127 0.271 10.488 0.3493 -2.2363 -0.3853 11536TIP3 H291183 2.023 0.321 10.390 0.3831 0.7665 0.9770 11537TIP3 OH291184 5.418 7.286 2.989 -0.2582 -0.0111 -0.0744 11537TIP3 H191185 5.364 7.311 2.913 0.8215 -1.7861 -1.5110 11537TIP3 H291186 5.361 7.228 3.040 -0.6878 0.4591 -0.0121 11538TIP3 OH291187 0.871 6.172 3.556 -0.1752 -0.1310 -0.1332 11538TIP3 H191188 0.891 6.264 3.577 -0.3143 0.5084 -2.5128 11538TIP3 H291189 0.926 6.121 3.615 1.0367 1.4885 0.2016 11539TIP3 OH291190 7.328 2.925 13.176 0.6994 0.1550 -0.1208 11539TIP3 H191191 7.288 2.993 13.231 1.0660 -2.6303 4.0835 11539TIP3 H291192 7.255 2.885 13.130 -0.7408 -1.1119 2.9872 11540TIP3 OH291193 3.503 0.551 3.860 -0.4400 0.6676 -1.0103 11540TIP3 H191194 3.435 0.492 3.891 0.5786 0.4883 1.1078 11540TIP3 H291195 3.459 0.611 3.800 -1.9392 -0.8540 -1.4961 11541TIP3 OH291196 6.388 10.016 1.348 0.0530 -0.4200 -0.1016 11541TIP3 H191197 6.351 10.095 1.387 -0.6245 1.0382 -3.4048 11541TIP3 H291198 6.321 9.949 1.362 -1.5468 0.8455 -1.3227 11542TIP3 OH291199 5.177 8.130 12.910 0.8461 -0.5532 0.0923 11542TIP3 H191200 5.119 8.136 12.834 0.2515 -2.1215 0.3864 11542TIP3 H291201 5.119 8.107 12.983 1.6667 -0.9537 0.6337 11543TIP3 OH291202 6.566 0.101 11.067 0.2418 0.4188 0.4383 11543TIP3 H191203 6.646 0.100 11.120 0.3052 0.4908 0.3450 11543TIP3 H291204 6.506 0.159 11.115 -0.5912 -1.4163 1.7307 11544TIP3 OH291205 10.012 5.172 2.094 0.1124 -0.4606 -0.3791 11544TIP3 H191206 10.036 5.102 2.032 1.2503 0.5880 -1.1791 11544TIP3 H291207 10.095 5.217 2.111 -0.2379 -0.5304 1.7102 11545TIP3 OH291208 0.617 9.022 0.234 0.3219 -0.1815 -0.1571 11545TIP3 H191209 0.604 9.058 0.147 0.4112 1.0587 0.3248 11545TIP3 H291210 0.653 8.934 0.219 0.0798 -0.0873 -1.3559 11546TIP3 OH291211 5.122 9.375 8.992 -0.1003 -0.3741 0.3148 11546TIP3 H191212 5.060 9.321 8.944 0.8709 -1.0833 -0.1827 11546TIP3 H291213 5.128 9.456 8.941 0.0633 -0.6655 -0.1290 11547TIP3 OH291214 6.228 5.226 3.411 0.1690 -0.1151 0.2151 11547TIP3 H191215 6.136 5.215 3.438 -0.0041 2.6257 1.1193 11547TIP3 H291216 6.271 5.145 3.437 -1.9432 -1.3996 -0.0512 11548TIP3 OH291217 2.297 0.956 12.812 -0.8349 0.3342 -0.4525 11548TIP3 H191218 2.346 0.954 12.729 -0.5442 0.8279 -0.2973 11548TIP3 H291219 2.250 0.873 12.814 -1.8459 0.8473 -1.7158 11549TIP3 OH291220 4.069 4.530 12.647 0.0109 -0.3258 0.5261 11549TIP3 H191221 4.145 4.581 12.676 0.0476 -0.8835 1.4440 11549TIP3 H291222 4.075 4.531 12.551 1.5574 -0.9069 0.5767 11550TIP3 OH291223 4.941 3.812 12.260 -0.1192 0.0659 0.1000 11550TIP3 H191224 5.024 3.772 12.285 -0.1514 0.5866 1.1286 11550TIP3 H291225 4.949 3.830 12.167 1.5918 1.5751 0.4776 11551TIP3 OH291226 3.895 4.846 2.945 0.0018 -0.9951 0.1459 11551TIP3 H191227 3.926 4.813 3.029 0.9764 -1.0919 -0.2405 11551TIP3 H291228 3.860 4.933 2.964 3.5315 0.5977 0.1275 11552TIP3 OH291229 7.890 4.592 3.644 -0.1773 0.1361 -0.2065 11552TIP3 H191230 7.862 4.682 3.625 -0.1268 -0.0957 -1.5150 11552TIP3 H291231 7.853 4.540 3.572 0.7198 -0.7063 -0.0783 11553TIP3 OH291232 7.154 8.443 9.263 0.3406 -0.2129 0.1589 11553TIP3 H191233 7.219 8.463 9.331 1.1405 -0.9560 -0.3552 11553TIP3 H291234 7.193 8.476 9.182 -0.5146 0.4919 0.0262 11554TIP3 OH291235 4.610 8.027 8.565 -0.3228 0.4611 0.2380 11554TIP3 H191236 4.606 8.035 8.470 -0.6306 -3.2090 -0.2195 11554TIP3 H291237 4.703 8.033 8.586 -0.3541 2.6267 -0.0470 11555TIP3 OH291238 3.268 4.179 9.494 -0.6168 -0.5149 0.2366 11555TIP3 H191239 3.310 4.227 9.423 -3.0115 -0.7055 -1.4653 11555TIP3 H291240 3.184 4.224 9.507 -0.9394 -1.4950 1.8108 11556TIP3 OH291241 7.102 5.143 9.815 0.1851 0.2687 0.1926 11556TIP3 H191242 7.197 5.157 9.812 0.1635 1.7297 2.8970 11556TIP3 H291243 7.083 5.131 9.908 -2.1906 -1.0962 -0.3829 11557TIP3 OH291244 2.535 10.741 12.958 0.5726 0.4874 0.3173 11557TIP3 H191245 2.577 10.675 12.903 2.1581 2.1600 -0.5677 11557TIP3 H291246 2.590 10.747 13.036 0.5398 0.8826 0.3112 11558TIP3 OH291247 2.727 9.912 3.037 -0.6706 -0.3100 -0.2194 11558TIP3 H191248 2.737 9.929 2.943 0.4998 -0.7218 -0.1825 11558TIP3 H291249 2.764 9.824 3.049 1.0741 0.5485 0.9518 11559TIP3 OH291250 10.015 9.364 1.775 -0.1074 -0.3579 -0.3130 11559TIP3 H191251 10.064 9.294 1.818 -0.4282 -0.5990 -0.3369 11559TIP3 H291252 9.977 9.415 1.846 0.3716 -0.0278 -0.2888 11560TIP3 OH291253 10.292 5.533 2.484 0.2805 0.1985 0.1994 11560TIP3 H191254 10.312 5.608 2.540 -0.4707 0.5690 -0.0237 11560TIP3 H291255 10.342 5.549 2.404 -0.1687 0.6473 0.0084 11561TIP3 OH291256 8.345 8.382 12.037 0.3152 -0.1088 0.1669 11561TIP3 H191257 8.427 8.336 12.018 -0.9022 -2.5118 0.3097 11561TIP3 H291258 8.303 8.328 12.105 -1.3688 1.0729 0.1139 11562TIP3 OH291259 7.017 1.598 5.017 0.1511 0.7157 -0.3434 11562TIP3 H191260 6.944 1.652 5.046 -0.9755 -1.1209 0.4170 11562TIP3 H291261 7.044 1.549 5.095 -0.6945 -1.8136 -1.5102 11563TIP3 OH291262 3.493 9.361 9.807 0.1792 -0.5540 0.6307 11563TIP3 H191263 3.481 9.269 9.831 1.3781 -0.3864 1.9834 11563TIP3 H291264 3.583 9.366 9.776 -0.2405 -0.0384 -0.5695 11564TIP3 OH291265 11.129 10.403 0.708 0.0067 -0.0389 -0.0099 11564TIP3 H191266 11.192 10.472 0.729 1.2922 -1.2873 0.3882 11564TIP3 H291267 11.120 10.354 0.790 -0.7053 -0.4980 -0.3525 11565TIP3 OH291268 2.985 2.228 3.763 -0.3697 0.8907 -0.2676 11565TIP3 H191269 2.921 2.261 3.825 0.4911 -0.8187 1.6596 11565TIP3 H291270 2.934 2.179 3.699 -1.1166 1.0331 0.2117 11566TIP3 OH291271 2.614 10.728 11.138 0.1463 0.1890 0.3994 11566TIP3 H191272 2.542 10.725 11.074 -0.4158 0.4320 1.0062 11566TIP3 H291273 2.572 10.753 11.220 0.8894 0.0574 0.8307 11567TIP3 OH291274 6.422 1.312 11.141 0.0844 -0.9275 0.3575 11567TIP3 H191275 6.453 1.293 11.053 -1.1212 -0.7155 -0.1368 11567TIP3 H291276 6.487 1.272 11.199 2.1309 0.8459 -0.5720 11568TIP3 OH291277 11.010 1.638 2.815 0.0470 -0.9055 -0.3059 11568TIP3 H191278 11.083 1.679 2.768 -1.2183 0.4360 -1.1742 11568TIP3 H291279 10.987 1.562 2.762 -1.1345 0.3951 -1.7626 11569TIP3 OH291280 0.576 6.622 13.083 0.2555 -0.2892 -0.0251 11569TIP3 H191281 0.634 6.548 13.105 0.1626 -0.6072 -0.8034 11569TIP3 H291282 0.611 6.695 13.134 2.8607 0.1555 -2.2173 11570TIP3 OH291283 1.378 8.925 0.023 -0.1568 0.0700 -0.1467 11570TIP3 H191284 1.430 9.006 0.028 1.4049 -0.9409 0.7907 11570TIP3 H291285 1.428 8.868 -0.036 -1.0149 -0.3890 -0.4463 11571TIP3 OH291286 2.800 11.470 5.329 -0.6512 0.3190 0.1429 11571TIP3 H191287 2.773 11.562 5.333 -1.9566 -0.0081 -0.5113 11571TIP3 H291288 2.749 11.434 5.256 1.2164 -0.4838 -0.8401 11572TIP3 OH291289 1.385 5.281 4.415 0.5549 -0.0046 -0.0932 11572TIP3 H191290 1.414 5.227 4.488 -1.3233 -3.0806 -1.4234 11572TIP3 H291291 1.333 5.350 4.455 0.4654 -0.9838 1.5506 11573TIP3 OH291292 11.239 4.023 2.487 0.2930 -0.1886 0.7115 11573TIP3 H191293 11.287 4.106 2.491 -2.8574 1.9587 -1.4180 11573TIP3 H291294 11.226 4.007 2.393 -3.7005 -0.1155 1.0906 11574TIP3 OH291295 5.897 2.647 3.408 0.2639 0.2137 -0.8809 11574TIP3 H191296 5.833 2.646 3.337 0.4432 -0.8672 -1.0538 11574TIP3 H291297 5.932 2.558 3.409 0.6507 0.3645 0.2170 11575TIP3 OH291298 8.802 9.069 9.128 -0.3856 0.5878 0.5268 11575TIP3 H191299 8.789 9.010 9.054 -0.6292 1.1854 0.0885 11575TIP3 H291300 8.793 9.013 9.205 0.5595 -0.1806 0.1083 11576TIP3 OH291301 7.752 4.694 1.310 0.0133 0.1041 0.1114 11576TIP3 H191302 7.721 4.777 1.274 1.6436 -0.1066 -2.0351 11576TIP3 H291303 7.702 4.627 1.264 0.3862 -0.1434 0.0609 11577TIP3 OH291304 1.320 0.065 10.787 0.3342 -0.2476 0.0432 11577TIP3 H191305 1.384 0.043 10.854 -1.3514 -1.4939 1.3281 11577TIP3 H291306 1.356 0.029 10.706 1.5251 -0.3651 0.6075 11578TIP3 OH291307 7.114 4.181 0.680 -0.2962 0.1950 0.7465 11578TIP3 H191308 7.171 4.177 0.757 1.4443 0.7079 -0.4476 11578TIP3 H291309 7.136 4.264 0.637 0.0987 -0.8354 -1.2088 11579TIP3 OH291310 1.499 11.195 12.166 0.2955 0.6320 -0.3422 11579TIP3 H191311 1.514 11.272 12.112 0.0318 0.6370 -0.4053 11579TIP3 H291312 1.413 11.163 12.141 -0.0726 0.9607 0.4688 11580TIP3 OH291313 6.114 7.075 12.805 -0.0670 -0.0152 0.5227 11580TIP3 H191314 6.077 7.151 12.760 -0.0269 -0.3934 -0.1605 11580TIP3 H291315 6.042 7.012 12.809 0.0358 -0.1247 0.6449 11581TIP3 OH291316 2.762 7.914 8.214 0.1093 -0.3497 -0.1737 11581TIP3 H191317 2.767 7.876 8.126 -0.3533 -0.0728 -0.3233 11581TIP3 H291318 2.780 7.841 8.273 -0.0721 -0.6436 -0.4830 11582TIP3 OH291319 7.913 1.712 10.587 -0.1555 0.3777 0.0595 11582TIP3 H191320 7.964 1.790 10.606 0.2353 0.1136 0.1047 11582TIP3 H291321 7.834 1.720 10.641 0.0899 0.5232 0.3918 11583TIP3 OH291322 3.876 0.477 9.524 -0.2317 0.1494 0.0855 11583TIP3 H191323 3.838 0.517 9.602 -2.1081 -0.4672 -0.4357 11583TIP3 H291324 3.813 0.498 9.454 1.3523 0.6231 -1.2599 11584TIP3 OH291325 0.813 6.336 3.932 -0.2598 0.3911 -0.4947 11584TIP3 H191326 0.873 6.331 4.007 -0.1521 0.8613 -0.5473 11584TIP3 H291327 0.761 6.256 3.938 1.4318 -0.8343 -1.3566 11585TIP3 OH291328 2.595 10.513 11.583 1.0035 0.0765 -0.4171 11585TIP3 H191329 2.632 10.586 11.533 1.6927 0.1830 0.2276 11585TIP3 H291330 2.502 10.536 11.593 1.0084 0.3928 -1.0333 11586TIP3 OH291331 11.310 1.566 1.895 -0.3743 -0.0482 -0.2491 11586TIP3 H191332 11.336 1.575 1.987 2.4850 4.1319 -1.1574 11586TIP3 H291333 11.367 1.498 1.860 -1.4970 -1.6845 0.9659 11587TIP3 OH291334 5.619 9.607 2.299 0.2442 -0.5067 0.1466 11587TIP3 H191335 5.609 9.522 2.257 1.3987 0.2291 -1.7335 11587TIP3 H291336 5.531 9.627 2.334 0.0415 -2.5593 0.9257 11588TIP3 OH291337 6.187 6.075 1.059 -0.0034 -0.2407 -0.3079 11588TIP3 H191338 6.225 6.117 0.981 1.7807 -3.2206 -1.2088 11588TIP3 H291339 6.094 6.068 1.038 0.0111 1.2364 -1.0409 11589TIP3 OH291340 3.996 6.950 1.780 0.3064 0.4012 0.1099 11589TIP3 H191341 4.013 6.927 1.689 -0.7223 -1.1968 0.2939 11589TIP3 H291342 3.968 6.868 1.821 -2.5291 1.7321 1.0635 11590TIP3 OH291343 8.706 9.392 13.042 -0.0183 -0.4050 -0.5773 11590TIP3 H191344 8.659 9.413 12.961 0.7520 -0.8734 -1.1608 11590TIP3 H291345 8.719 9.297 13.038 0.2713 -0.3940 -0.0326 11591TIP3 OH291346 6.026 11.558 2.520 0.3015 -0.1934 -0.3578 11591TIP3 H191347 5.951 11.613 2.498 -0.0983 0.2067 1.7803 11591TIP3 H291348 6.089 11.574 2.450 -0.6150 1.3899 -0.8659 11592TIP3 OH291349 10.031 9.205 9.057 -0.0332 -0.5798 0.7182 11592TIP3 H191350 10.004 9.141 8.992 -1.4125 -0.4211 1.1078 11592TIP3 H291351 10.083 9.269 9.008 -0.9430 -0.5372 -0.1986 11593TIP3 OH291352 4.091 2.354 2.425 0.2858 0.2206 -0.8146 11593TIP3 H191353 4.122 2.309 2.347 1.0399 2.6113 -2.0138 11593TIP3 H291354 4.171 2.387 2.467 -0.1786 -0.1662 0.4166 11594TIP3 OH291355 1.606 10.458 10.687 0.3110 -0.0249 0.2755 11594TIP3 H191356 1.609 10.365 10.710 1.4343 -0.7679 -2.4615 11594TIP3 H291357 1.635 10.503 10.766 -3.5100 -1.6188 2.9107 11595TIP3 OH291358 7.867 9.641 12.792 -0.1375 -0.2932 0.2998 11595TIP3 H191359 7.780 9.615 12.762 -1.3646 3.6594 -0.1066 11595TIP3 H291360 7.918 9.655 12.712 0.0269 -0.0348 0.4464 11596TIP3 OH291361 11.427 5.497 12.725 -0.4212 -0.2401 0.0145 11596TIP3 H191362 11.483 5.574 12.725 1.5102 -1.5396 -1.5704 11596TIP3 H291363 11.442 5.457 12.811 0.7386 -0.3084 -0.2049 11597TIP3 OH291364 3.998 4.808 4.882 0.1370 -0.3999 -0.0182 11597TIP3 H191365 3.911 4.815 4.920 0.0655 -2.0079 0.1589 11597TIP3 H291366 4.058 4.818 4.957 0.1777 1.5304 -0.2476 11598TIP3 OH291367 8.775 6.032 9.869 0.2537 -0.0340 -0.0059 11598TIP3 H191368 8.789 6.114 9.916 -0.9789 -0.6828 1.5719 11598TIP3 H291369 8.753 6.059 9.780 -0.5674 1.3821 0.5884 11599TIP3 OH291370 8.774 5.715 8.201 0.2392 -0.4224 -0.0172 11599TIP3 H191371 8.783 5.794 8.147 -2.4210 -0.0140 0.0208 11599TIP3 H291372 8.697 5.670 8.166 0.6656 -2.1042 1.0991 11600TIP3 OH291373 0.320 1.660 12.138 -0.1893 -0.2015 0.4377 11600TIP3 H191374 0.326 1.629 12.047 0.3657 3.2396 -0.8273 11600TIP3 H291375 0.408 1.693 12.158 -0.9100 1.2554 1.3483 11601TIP3 OH291376 2.689 1.131 0.680 -0.6736 -0.0447 -0.2588 11601TIP3 H191377 2.694 1.066 0.750 -0.0639 0.2141 -0.0607 11601TIP3 H291378 2.639 1.088 0.611 0.9282 -1.2577 -0.7001 11602TIP3 OH291379 5.196 4.497 3.711 0.3190 0.4853 -0.0986 11602TIP3 H191380 5.237 4.412 3.692 -0.4243 -0.1483 1.0597 11602TIP3 H291381 5.117 4.476 3.760 0.1878 1.8672 0.3352 11603TIP3 OH291382 3.853 6.292 2.880 -0.0185 0.2109 1.0619 11603TIP3 H191383 3.890 6.204 2.878 -0.1145 0.1763 0.6258 11603TIP3 H291384 3.919 6.347 2.838 0.5646 0.5585 2.3895 11604TIP3 OH291385 3.877 9.623 1.186 0.2592 0.3863 -0.7599 11604TIP3 H191386 3.863 9.536 1.147 0.4775 0.6101 -1.3376 11604TIP3 H291387 3.870 9.607 1.281 -0.0692 -0.1951 -0.8728 11605TIP3 OH291388 6.391 7.012 3.466 -0.2568 0.2192 -0.2748 11605TIP3 H191389 6.418 7.025 3.557 1.2654 -0.5353 -0.5760 11605TIP3 H291390 6.371 6.919 3.460 -2.7144 0.6685 -0.1759 11606TIP3 OH291391 5.532 6.073 12.609 0.1438 0.8163 0.3650 11606TIP3 H191392 5.441 6.101 12.610 0.0028 0.3540 1.7397 11606TIP3 H291393 5.529 5.979 12.628 0.7805 0.3039 -1.7385 11607TIP3 OH291394 4.279 8.059 9.013 -0.7744 0.2909 0.4531 11607TIP3 H191395 4.350 8.103 9.060 1.5072 -2.8800 0.2607 11607TIP3 H291396 4.262 7.980 9.064 -3.2993 0.2983 -0.2696 11608TIP3 OH291397 10.803 5.832 9.957 0.5696 0.4224 0.9163 11608TIP3 H191398 10.874 5.768 9.951 0.9246 0.9364 -0.6218 11608TIP3 H291399 10.746 5.798 10.026 0.6993 -1.6142 0.0780 11609TIP3 OH291400 10.645 9.146 11.619 -0.2240 -0.1753 -0.0562 11609TIP3 H191401 10.644 9.212 11.550 -1.2119 -0.0427 0.0608 11609TIP3 H291402 10.570 9.170 11.675 -1.3286 -2.0753 -0.6545 11610TIP3 OH291403 0.622 7.988 0.402 -0.8636 0.3219 0.0067 11610TIP3 H191404 0.574 8.039 0.467 1.0368 2.5668 -0.2281 11610TIP3 H291405 0.632 8.047 0.327 1.2760 -0.3834 -0.3538 11611TIP3 OH291406 6.237 8.352 11.222 0.0199 0.1131 0.1703 11611TIP3 H191407 6.189 8.368 11.140 0.5016 -1.3797 -0.4411 11611TIP3 H291408 6.329 8.368 11.200 0.2373 -0.9849 0.1859 11612TIP3 OH291409 3.427 2.039 8.694 -0.2193 -0.3368 0.5411 11612TIP3 H191410 3.451 1.949 8.674 -0.9874 -0.1258 -1.5215 11612TIP3 H291411 3.354 2.058 8.636 -1.1783 1.0972 2.1206 11613TIP3 OH291412 6.710 7.486 1.644 -0.3358 0.3505 0.2077 11613TIP3 H191413 6.796 7.512 1.611 0.2523 -0.7888 0.7904 11613TIP3 H291414 6.698 7.397 1.613 -0.5372 -0.1137 1.5397 11614TIP3 OH291415 7.139 9.392 4.520 0.5808 0.2424 -0.6767 11614TIP3 H191416 7.158 9.449 4.594 -2.5514 0.9572 -0.2830 11614TIP3 H291417 7.082 9.324 4.556 -0.8546 0.4990 -2.3155 11615TIP3 OH291418 0.247 3.271 8.984 -0.2250 -0.1429 0.0836 11615TIP3 H191419 0.318 3.284 8.921 2.4423 -0.6926 2.7793 11615TIP3 H291420 0.234 3.357 9.023 1.2930 -0.6282 1.8011 11616TIP3 OH291421 3.543 5.885 12.039 -0.6113 0.1373 0.2354 11616TIP3 H191422 3.494 5.926 11.968 -1.1367 1.6178 1.3990 11616TIP3 H291423 3.503 5.919 12.119 -1.0065 -2.6478 1.3007 11617TIP3 OH291424 7.004 9.265 0.333 -0.4051 0.2783 -0.4708 11617TIP3 H191425 7.074 9.316 0.374 1.3929 -1.9316 -0.6040 11617TIP3 H291426 7.032 9.174 0.343 -3.6883 -0.8009 0.2064 11618TIP3 OH291427 5.039 9.102 11.134 1.0140 0.1380 0.0626 11618TIP3 H191428 5.039 9.186 11.179 -0.4918 0.1988 -0.0100 11618TIP3 H291429 4.984 9.116 11.057 -0.5917 -1.3048 0.8713 11619TIP3 OH291430 1.559 0.126 11.272 0.4581 -0.1159 0.2185 11619TIP3 H191431 1.517 0.121 11.358 0.9674 -0.6695 0.4519 11619TIP3 H291432 1.544 0.039 11.234 -1.8466 0.8549 -1.2951 11620TIP3 OH291433 1.649 1.842 12.661 0.3011 0.1109 0.5018 11620TIP3 H191434 1.735 1.883 12.650 0.0235 1.0233 1.4851 11620TIP3 H291435 1.590 1.897 12.609 0.5038 -1.3717 -1.3803 11621TIP3 OH291436 8.048 0.738 1.599 0.0200 0.1048 0.0548 11621TIP3 H191437 8.092 0.704 1.521 2.6967 1.9366 0.6230 11621TIP3 H291438 8.049 0.665 1.661 1.5887 -0.1765 -0.2566 11622TIP3 OH291439 10.888 7.093 2.814 0.4233 -0.7689 0.2976 11622TIP3 H191440 10.828 7.049 2.874 -0.4068 -1.2802 -0.8733 11622TIP3 H291441 10.967 7.039 2.817 0.1778 -1.1248 0.4929 11623TIP3 OH291442 9.515 9.839 2.861 -0.1607 -0.2527 0.3992 11623TIP3 H191443 9.430 9.840 2.906 0.6713 0.0084 2.0245 11623TIP3 H291444 9.549 9.751 2.876 0.6380 0.1983 1.3066 11624TIP3 OH291445 5.338 9.715 1.151 -0.0399 -0.0332 -0.0529 11624TIP3 H191446 5.256 9.692 1.107 -0.2090 -0.1754 0.3343 11624TIP3 H291447 5.324 9.805 1.181 -1.3100 -1.0500 2.8158 11625TIP3 OH291448 6.221 2.812 11.763 -0.2042 -0.3280 0.3672 11625TIP3 H191449 6.259 2.899 11.755 0.0167 -0.2720 1.8268 11625TIP3 H291450 6.260 2.762 11.691 -1.6699 1.1938 -1.6028 11626TIP3 OH291451 1.086 9.961 2.775 -0.3974 -0.2969 0.0760 11626TIP3 H191452 1.111 9.917 2.694 3.2116 1.8422 -0.2215 11626TIP3 H291453 1.021 10.025 2.748 4.0366 3.8156 -2.6133 11627TIP3 OH291454 1.033 10.535 3.794 0.2820 -0.7253 -0.0881 11627TIP3 H191455 0.974 10.462 3.812 0.6993 -1.5668 -1.8796 11627TIP3 H291456 1.075 10.512 3.711 -1.4880 2.7251 -2.1718 11628TIP3 OH291457 4.602 1.312 3.062 0.3528 -0.1679 -0.5974 11628TIP3 H191458 4.547 1.238 3.037 -1.9551 0.5294 1.9744 11628TIP3 H291459 4.541 1.381 3.088 2.4200 1.3355 0.6201 11629TIP3 OH291460 4.560 11.652 3.473 0.6123 0.2172 0.4541 11629TIP3 H191461 4.480 11.618 3.515 1.0959 -1.6664 -0.0308 11629TIP3 H291462 4.561 11.745 3.495 -0.9605 -0.0054 1.6898 11630TIP3 OH291463 9.283 8.007 4.440 0.3342 0.1990 -0.4455 11630TIP3 H191464 9.271 8.080 4.501 0.0333 0.1498 -0.4442 11630TIP3 H291465 9.331 7.941 4.490 -0.2654 -0.0081 -0.1286 11631TIP3 OH291466 3.525 8.404 12.835 -0.1321 -0.1495 -0.2714 11631TIP3 H191467 3.436 8.385 12.804 -0.8328 -1.4668 2.2377 11631TIP3 H291468 3.578 8.331 12.801 0.0604 0.6633 -1.8107 11632TIP3 OH291469 9.061 8.361 12.639 -0.0284 0.5233 0.0284 11632TIP3 H191470 9.076 8.363 12.545 2.2093 -1.9123 0.2095 11632TIP3 H291471 8.965 8.358 12.648 -0.2803 -1.4909 -2.3264 11633TIP3 OH291472 2.693 9.747 2.228 -0.1672 0.7018 0.2538 11633TIP3 H191473 2.646 9.694 2.163 0.3327 -0.1617 0.5672 11633TIP3 H291474 2.714 9.828 2.183 1.8264 -0.5885 -1.3349 11634TIP3 OH291475 1.293 10.260 1.608 1.0989 -0.2141 0.0477 11634TIP3 H191476 1.330 10.175 1.634 -1.1139 -0.7173 1.7824 11634TIP3 H291477 1.274 10.250 1.515 3.7990 -0.4236 -0.5822 11635TIP3 OH291478 6.596 3.837 2.754 -0.1905 -0.1049 -0.7323 11635TIP3 H191479 6.501 3.837 2.765 -0.0914 0.2124 0.2137 11635TIP3 H291480 6.624 3.752 2.789 -0.0856 -0.0099 -0.5843 11636TIP3 OH291481 4.914 2.907 0.075 0.0318 -0.4545 -0.4197 11636TIP3 H191482 4.881 2.832 0.124 -1.7697 0.1251 -0.6775 11636TIP3 H291483 4.836 2.951 0.041 1.1484 -0.2672 -3.0034 11637TIP3 OH291484 1.606 6.494 9.869 -1.0181 -0.4631 -0.3092 11637TIP3 H191485 1.611 6.455 9.956 -0.4927 -0.6439 -0.4177 11637TIP3 H291486 1.512 6.505 9.853 -1.1100 0.0233 0.4809 11638TIP3 OH291487 10.568 8.723 0.853 -0.3386 -0.4789 -0.7329 11638TIP3 H191488 10.578 8.705 0.759 2.5083 -0.8598 -0.4398 11638TIP3 H291489 10.637 8.786 0.873 -1.2550 0.0411 1.0425 11639TIP3 OH291490 0.532 3.345 10.849 -0.5577 0.0138 -0.3044 11639TIP3 H191491 0.557 3.425 10.896 1.0413 0.2103 -1.4301 11639TIP3 H291492 0.453 3.369 10.800 -1.0102 0.4091 0.5806 11640TIP3 OH291493 2.854 6.071 4.135 0.5333 -0.4318 -0.7581 11640TIP3 H191494 2.845 6.000 4.199 0.7047 -0.9252 -1.2662 11640TIP3 H291495 2.864 6.150 4.187 1.5105 -0.9284 -0.1660 11641TIP3 OH291496 2.220 1.512 8.744 0.5848 -0.1058 0.0301 11641TIP3 H191497 2.193 1.523 8.836 -0.6146 -0.6273 -0.2335 11641TIP3 H291498 2.193 1.423 8.722 0.2281 0.2526 -1.0262 11642TIP3 OH291499 2.755 2.050 2.630 0.1460 -0.6151 0.0506 11642TIP3 H191500 2.710 2.064 2.713 -2.1663 1.2000 -1.3745 11642TIP3 H291501 2.694 1.999 2.577 0.3284 0.6428 -1.4510 11643TIP3 OH291502 3.669 0.635 11.344 -0.2561 -0.3515 -0.1515 11643TIP3 H191503 3.693 0.654 11.253 1.5615 -0.9903 0.1449 11643TIP3 H291504 3.629 0.548 11.341 -0.7763 -0.1034 -0.4204 11644TIP3 OH291505 2.642 0.190 0.267 0.2169 -0.4096 0.0260 11644TIP3 H191506 2.598 0.273 0.244 1.9442 0.5303 -0.0330 11644TIP3 H291507 2.580 0.146 0.325 -0.4215 1.2989 0.7086 11645TIP3 OH291508 6.784 2.393 11.082 -0.1396 -0.2210 0.2830 11645TIP3 H191509 6.826 2.383 10.996 -2.8782 1.9157 -1.4909 11645TIP3 H291510 6.712 2.331 11.081 -0.9239 0.6657 0.4828 11646TIP3 OH291511 8.337 1.537 1.713 -0.2838 0.3290 0.2170 11646TIP3 H191512 8.422 1.544 1.757 -0.3967 0.8487 0.3553 11646TIP3 H291513 8.337 1.449 1.675 0.9425 0.8651 -1.1137 11647TIP3 OH291514 1.749 10.362 11.854 0.7708 -0.2624 -0.3805 11647TIP3 H191515 1.782 10.442 11.814 -0.3752 -0.0948 -1.0274 11647TIP3 H291516 1.791 10.291 11.805 0.4617 -0.0550 -0.9523 11648TIP3 OH291517 9.197 10.091 2.747 -0.2771 0.3393 0.6744 11648TIP3 H191518 9.120 10.136 2.780 0.1434 1.4441 0.1888 11648TIP3 H291519 9.268 10.154 2.757 0.5034 -0.5540 0.8277 11649TIP3 OH291520 11.136 6.384 0.208 0.0901 0.1732 -0.1993 11649TIP3 H191521 11.228 6.409 0.211 0.2751 -0.6179 1.6745 11649TIP3 H291522 11.135 6.296 0.172 0.1231 -0.0949 0.4617 11650TIP3 OH291523 1.819 7.027 12.104 0.1174 -0.4487 0.0901 11650TIP3 H191524 1.914 7.012 12.104 0.2292 0.2293 0.5192 11650TIP3 H291525 1.783 6.949 12.146 0.3404 -1.5122 -1.6217 11651TIP3 OH291526 0.614 10.816 11.556 0.3482 0.1156 -0.4155 11651TIP3 H191527 0.658 10.782 11.478 4.8601 1.7015 1.1704 11651TIP3 H291528 0.642 10.758 11.627 0.2493 1.4369 0.7534 11652TIP3 OH291529 3.220 8.768 9.083 0.4641 -0.6568 0.4104 11652TIP3 H191530 3.143 8.730 9.041 -0.3550 0.6020 0.7421 11652TIP3 H291531 3.290 8.756 9.018 -0.0100 -1.7241 0.0676 11653TIP3 OH291532 8.030 2.786 8.986 -0.1538 0.2929 -0.0737 11653TIP3 H191533 8.071 2.847 8.924 -1.2887 0.6202 -0.5232 11653TIP3 H291534 8.089 2.787 9.062 1.8300 -0.9158 -1.5057 11654TIP3 OH291535 5.802 8.030 9.097 0.0425 0.0602 0.0769 11654TIP3 H191536 5.799 8.054 9.190 0.5246 1.8650 -0.3265 11654TIP3 H291537 5.730 7.968 9.086 -0.7144 0.6321 1.4421 11655TIP3 OH291538 5.541 7.441 2.184 0.1021 -0.3752 -0.2007 11655TIP3 H191539 5.581 7.354 2.172 0.6407 0.0297 -1.5169 11655TIP3 H291540 5.447 7.424 2.188 0.2787 -1.2042 1.5622 11656TIP3 OH291541 4.800 5.076 2.628 -0.2635 -0.1444 -0.5152 11656TIP3 H191542 4.756 5.024 2.696 2.1916 -1.3908 0.2388 11656TIP3 H291543 4.851 5.141 2.677 2.0949 -1.4961 -1.0328 11657TIP3 OH291544 7.927 6.350 9.255 -0.0847 -0.2096 -0.0896 11657TIP3 H191545 7.866 6.370 9.326 2.0212 -1.1882 2.1159 11657TIP3 H291546 7.897 6.264 9.222 -0.9562 0.1636 -0.3026 11658TIP3 OH291547 3.101 6.876 10.002 0.7287 0.1378 -0.3150 11658TIP3 H191548 3.131 6.957 9.962 1.4487 -0.5852 -1.2738 11658TIP3 H291549 3.132 6.807 9.944 1.3666 -0.9221 1.2231 11659TIP3 OH291550 2.388 1.464 0.784 0.0285 0.2123 0.0969 11659TIP3 H191551 2.388 1.548 0.738 0.1853 -0.1079 -0.4989 11659TIP3 H291552 2.435 1.405 0.725 -0.4783 -0.4057 0.3004 11660TIP3 OH291553 1.170 0.467 0.561 0.5200 -0.5391 -0.2437 11660TIP3 H191554 1.135 0.380 0.580 -0.8908 -0.1670 -0.9667 11660TIP3 H291555 1.250 0.451 0.511 0.1962 -1.4185 -0.4899 11661TIP3 OH291556 1.404 1.064 0.042 -0.3103 0.4548 0.4932 11661TIP3 H191557 1.459 0.995 0.005 0.2287 0.7355 0.7721 11661TIP3 H291558 1.451 1.145 0.024 -1.2030 0.8127 -0.3223 11662TIP3 OH291559 8.616 2.039 12.101 0.3826 -0.2177 -0.2394 11662TIP3 H191560 8.666 2.030 12.020 -1.9011 0.9605 -1.9082 11662TIP3 H291561 8.663 2.107 12.150 1.1982 -0.1583 -1.0730 11663TIP3 OH291562 6.202 1.252 12.408 0.3484 -0.6815 0.1795 11663TIP3 H191563 6.197 1.310 12.332 0.3815 -0.4276 0.3715 11663TIP3 H291564 6.217 1.310 12.482 -0.0726 -0.8910 0.4363 11664TIP3 OH291565 0.008 0.129 3.606 0.4901 -0.2540 -0.3623 11664TIP3 H191566 0.002 0.084 3.690 -0.2033 -1.1844 -0.8999 11664TIP3 H291567 0.102 0.147 3.596 0.6200 -0.4073 0.4585 11665TIP3 OH291568 5.692 6.769 12.823 0.0839 -0.3341 -0.4571 11665TIP3 H191569 5.606 6.787 12.862 -0.3799 -2.3641 -0.4193 11665TIP3 H291570 5.748 6.751 12.899 0.8910 2.0351 -0.4026 11666TIP3 OH291571 0.566 4.262 10.155 -0.9078 0.2231 -0.2855 11666TIP3 H191572 0.655 4.297 10.166 -0.0977 -1.4543 -1.2225 11666TIP3 H291573 0.543 4.282 10.065 -1.5482 0.7525 -0.0133 11667TIP3 OH291574 0.963 1.530 10.322 -0.3528 0.2995 0.2620 11667TIP3 H191575 0.981 1.489 10.237 -0.4990 1.4417 -0.3320 11667TIP3 H291576 0.888 1.482 10.357 -1.4240 0.9398 -1.0640 11668TIP3 OH291577 6.716 2.495 12.991 -0.2088 -0.2141 0.0361 11668TIP3 H191578 6.738 2.580 13.029 -1.6778 0.3988 -0.3870 11668TIP3 H291579 6.777 2.483 12.919 0.4334 0.1734 0.5125 11669TIP3 OH291580 6.087 1.392 3.701 -0.0048 0.5785 -0.2682 11669TIP3 H191581 6.180 1.396 3.682 -0.1581 1.0518 -0.9617 11669TIP3 H291582 6.067 1.298 3.705 -0.1190 0.3750 -3.4083 11670TIP3 OH291583 9.383 1.564 3.796 0.0601 0.2693 -0.7296 11670TIP3 H191584 9.380 1.524 3.883 -0.0765 -1.5492 -1.5072 11670TIP3 H291585 9.467 1.611 3.794 0.4046 -0.2835 0.1403 11671TIP3 OH291586 2.710 0.229 5.023 0.1188 -0.1155 -0.1853 11671TIP3 H191587 2.713 0.321 5.051 0.3159 -0.5412 1.2781 11671TIP3 H291588 2.625 0.198 5.052 0.0631 -0.4090 -0.6535 11672TIP3 OH291589 7.977 10.731 11.377 -0.4783 -0.6805 0.3495 11672TIP3 H191590 7.925 10.798 11.333 -0.2198 -2.6282 -3.2934 11672TIP3 H291591 7.918 10.696 11.445 -1.7339 1.0397 0.2144 11673TIP3 OH291592 7.188 11.393 1.166 -0.1965 -0.1938 0.4854 11673TIP3 H191593 7.187 11.299 1.149 0.6424 -0.5127 2.0846 11673TIP3 H291594 7.106 11.425 1.128 0.6183 -1.1053 -2.3538 11674TIP3 OH291595 4.934 6.315 2.274 -0.0568 0.0882 -0.4331 11674TIP3 H191596 5.002 6.332 2.338 -0.0569 -1.0435 -0.1192 11674TIP3 H291597 4.953 6.376 2.202 1.7245 -0.6818 -0.6778 11675TIP3 OH291598 5.733 11.645 12.720 -0.1100 0.2887 0.3573 11675TIP3 H191599 5.770 11.563 12.754 -1.1837 -0.7003 -0.7526 11675TIP3 H291600 5.644 11.646 12.754 -0.2200 0.8123 0.0464 11676TIP3 OH291601 10.357 7.690 1.042 0.2418 0.0744 -0.0558 11676TIP3 H191602 10.368 7.643 1.125 -1.9750 -0.7519 -0.1640 11676TIP3 H291603 10.263 7.708 1.037 0.3229 0.1332 -2.3737 11677TIP3 OH291604 4.162 10.383 12.966 -0.1593 -0.3586 -0.0452 11677TIP3 H191605 4.158 10.353 12.875 -0.9938 -0.6145 0.0713 11677TIP3 H291606 4.071 10.401 12.990 0.0604 -0.2317 0.7201 11678TIP3 OH291607 8.392 7.871 3.254 -0.3962 -0.2221 0.2918 11678TIP3 H191608 8.368 7.785 3.222 0.3960 -0.4392 0.2565 11678TIP3 H291609 8.424 7.917 3.177 -1.2845 0.2858 0.2105 11679TIP3 OH291610 9.422 10.095 2.309 0.3476 0.7165 0.0832 11679TIP3 H191611 9.492 10.084 2.244 -1.4965 0.0632 -1.8888 11679TIP3 H291612 9.371 10.014 2.303 -0.1232 0.8052 2.1035 11680TIP3 OH291613 3.677 9.539 1.630 -0.4505 0.3813 -0.1185 11680TIP3 H191614 3.623 9.521 1.707 -2.0539 0.0375 -1.2873 11680TIP3 H291615 3.688 9.634 1.629 -0.9120 0.4378 0.2087 11681TIP3 OH291616 3.297 4.037 1.623 0.7923 -0.2202 0.2696 11681TIP3 H191617 3.216 3.999 1.658 -0.2937 2.2562 0.6551 11681TIP3 H291618 3.276 4.061 1.533 1.4522 -0.4888 0.0360 11682TIP3 OH291619 11.724 9.106 9.024 -0.2052 -0.5433 -0.5787 11682TIP3 H191620 11.736 9.032 8.964 1.2169 0.5777 -1.7384 11682TIP3 H291621 11.635 9.096 9.057 -2.4639 0.6372 -5.4742 11683TIP3 OH291622 8.261 8.108 12.584 -0.0855 0.1582 0.2764 11683TIP3 H191623 8.168 8.088 12.590 -0.0839 0.2406 0.6157 11683TIP3 H291624 8.277 8.167 12.658 0.0142 0.9966 -0.3855 11684TIP3 OH291625 7.694 1.519 0.858 0.3186 0.2043 -0.1735 11684TIP3 H191626 7.641 1.443 0.833 -1.0566 1.0535 0.0342 11684TIP3 H291627 7.657 1.547 0.942 0.5726 1.2996 -0.4199 11685TIP3 OH291628 0.270 6.115 4.797 0.0901 0.5775 0.0665 11685TIP3 H191629 0.292 6.140 4.707 1.8319 -0.4854 0.1434 11685TIP3 H291630 0.299 6.190 4.850 0.8343 0.4231 -0.1099 11686TIP3 OH291631 10.051 9.260 11.491 0.0099 -0.2379 0.0555 11686TIP3 H191632 10.084 9.321 11.425 0.3778 -1.5508 -1.0493 11686TIP3 H291633 10.116 9.189 11.492 1.0831 0.6510 3.3280 11687TIP3 OH291634 0.193 1.900 4.167 -0.3175 -0.0752 0.2034 11687TIP3 H191635 0.223 1.880 4.255 0.4467 -0.6328 -0.1668 11687TIP3 H291636 0.128 1.833 4.148 -1.6307 0.9640 0.9003 11688TIP3 OH291637 4.355 0.576 0.716 -0.0304 0.3252 0.2284 11688TIP3 H191638 4.299 0.650 0.737 -1.7606 -1.1933 1.1569 11688TIP3 H291639 4.370 0.532 0.799 -1.9979 -2.3467 -0.6949 11689TIP3 OH291640 9.146 6.699 12.469 0.2847 -0.3369 0.0381 11689TIP3 H191641 9.053 6.715 12.483 0.3619 -1.1141 1.6242 11689TIP3 H291642 9.190 6.752 12.535 0.8281 -1.7228 0.8346 11690TIP3 OH291643 9.418 8.583 0.059 -0.2875 -0.0844 0.2944 11690TIP3 H191644 9.495 8.548 0.015 0.5708 0.1932 1.5208 11690TIP3 H291645 9.397 8.519 0.127 -2.3357 -1.1202 -1.1981 11691TIP3 OH291646 11.115 9.551 2.785 -0.1497 -0.4575 -0.1968 11691TIP3 H191647 11.112 9.581 2.694 -2.5807 -1.1687 -0.4125 11691TIP3 H291648 11.188 9.600 2.824 0.2810 0.6300 -2.2375 11692TIP3 OH291649 4.517 1.643 8.471 -0.1800 -0.1760 0.4826 11692TIP3 H191650 4.557 1.604 8.393 -1.2897 -0.7845 0.1944 11692TIP3 H291651 4.423 1.629 8.459 -0.3835 -0.0852 1.8361 11693TIP3 OH291652 1.247 4.575 8.788 0.0703 0.9990 -0.1181 11693TIP3 H191653 1.217 4.645 8.730 -0.3503 0.2225 -0.8714 11693TIP3 H291654 1.342 4.571 8.773 -0.0802 0.5664 -1.0628 11694TIP3 OH291655 9.038 1.621 0.343 0.3793 0.2590 -0.1095 11694TIP3 H191656 8.960 1.580 0.305 0.3440 1.9912 -2.1090 11694TIP3 H291657 9.005 1.701 0.385 0.9226 0.3283 0.1969 11695TIP3 OH291658 3.819 7.349 11.414 -0.1483 -0.2872 0.3764 11695TIP3 H191659 3.769 7.421 11.451 -1.0284 -0.9773 0.5612 11695TIP3 H291660 3.907 7.385 11.400 -0.9577 1.2826 -1.0037 11696TIP3 OH291661 2.604 7.794 2.342 0.8863 0.2173 0.1718 11696TIP3 H191662 2.674 7.843 2.298 2.5423 -0.9766 1.3408 11696TIP3 H291663 2.570 7.735 2.274 -0.1419 1.8989 -0.8453 11697TIP3 OH291664 3.904 1.273 11.876 0.5289 0.3374 -0.5109 11697TIP3 H191665 3.855 1.195 11.901 1.9948 -0.6137 -0.4540 11697TIP3 H291666 3.839 1.330 11.834 -0.5504 -0.9738 -0.6913 11698TIP3 OH291667 8.561 4.049 3.010 -0.5101 -0.4828 -0.1586 11698TIP3 H191668 8.626 4.113 3.040 -1.1885 0.2111 -0.1632 11698TIP3 H291669 8.613 3.981 2.966 0.1750 0.3256 -0.6271 11699TIP3 OH291670 1.603 9.990 3.369 0.1798 0.5909 -0.6971 11699TIP3 H191671 1.526 9.943 3.336 1.2728 -0.1757 -2.2834 11699TIP3 H291672 1.656 9.922 3.411 0.0937 1.0811 0.2310 11700TIP3 OH291673 5.635 11.357 2.796 -0.0898 -0.7765 0.0179 11700TIP3 H191674 5.650 11.452 2.800 -1.1376 -0.6456 1.6173 11700TIP3 H291675 5.658 11.333 2.706 -0.0901 1.0445 -0.5071 11701TIP3 OH291676 8.656 3.293 0.579 0.0512 -0.5344 -0.4874 11701TIP3 H191677 8.589 3.232 0.549 -0.2175 -0.7346 0.4985 11701TIP3 H291678 8.696 3.325 0.498 -2.3047 0.8244 -1.2407 11702TIP3 OH291679 5.817 5.210 2.728 0.0225 -0.0884 0.1680 11702TIP3 H191680 5.809 5.254 2.644 -2.1940 0.3766 0.5778 11702TIP3 H291681 5.757 5.257 2.786 0.1995 -1.4973 1.5519 11703TIP3 OH291682 2.911 11.789 2.730 -0.6702 0.7525 0.0247 11703TIP3 H191683 2.886 11.864 2.784 -1.0506 0.0813 0.8037 11703TIP3 H291684 2.828 11.748 2.706 -0.5110 -2.2733 3.7295 11704TIP3 OH291685 2.937 1.327 1.749 -0.1340 -0.3174 -0.4775 11704TIP3 H191686 2.911 1.358 1.835 -2.1894 -2.6944 -0.1098 11704TIP3 H291687 2.866 1.355 1.691 -0.0124 -0.8250 -0.8826 11705TIP3 OH291688 2.907 6.949 0.783 0.7164 1.1996 -0.4860 11705TIP3 H191689 2.900 6.867 0.831 0.0625 -0.1047 -2.6860 11705TIP3 H291690 2.962 6.929 0.707 -0.3273 2.4810 -1.6494 11706TIP3 OH291691 8.859 10.757 10.368 -0.1005 0.3605 0.3887 11706TIP3 H191692 8.799 10.714 10.308 -0.8663 1.4239 0.3645 11706TIP3 H291693 8.841 10.716 10.453 0.5222 -0.6836 0.0273 11707TIP3 OH291694 0.310 7.493 9.511 0.2372 -0.5191 0.6719 11707TIP3 H191695 0.311 7.436 9.587 -0.7739 -1.0499 0.3059 11707TIP3 H291696 0.257 7.568 9.538 -1.9780 -1.7112 -0.1710 11708TIP3 OH291697 10.207 7.506 9.016 0.0928 -0.4847 -0.3134 11708TIP3 H191698 10.252 7.588 9.034 -0.0473 -0.5417 0.3183 11708TIP3 H291699 10.128 7.509 9.070 -0.0636 -0.9066 -0.5079 11709TIP3 OH291700 9.307 8.772 12.630 0.1711 0.1796 -0.4584 11709TIP3 H191701 9.322 8.863 12.653 -1.2698 0.6451 -1.2182 11709TIP3 H291702 9.271 8.775 12.541 -0.7265 -1.0420 -0.1707 11710TIP3 OH291703 11.283 3.944 12.953 -0.5264 -0.4265 0.1035 11710TIP3 H191704 11.288 3.851 12.933 -0.0941 -0.6303 1.1255 11710TIP3 H291705 11.330 3.987 12.881 0.1201 -1.0639 0.1417 11711TIP3 OH291706 5.964 2.599 1.442 -0.7511 -0.4341 -0.0279 11711TIP3 H191707 6.022 2.528 1.472 -0.0508 0.4307 0.7052 11711TIP3 H291708 5.913 2.559 1.372 0.1426 -1.4633 -0.1261 11712TIP3 OH291709 4.742 1.358 0.889 -0.3412 -0.0172 -0.0140 11712TIP3 H191710 4.654 1.396 0.886 -0.3528 -0.1222 -1.4653 11712TIP3 H291711 4.734 1.273 0.846 0.3061 -0.3925 0.5789 11713TIP3 OH291712 0.255 5.358 11.506 0.0545 -0.0767 -0.0652 11713TIP3 H191713 0.186 5.299 11.477 0.3055 -0.4009 0.0029 11713TIP3 H291714 0.337 5.311 11.491 0.5459 1.5060 -3.2278 11714TIP3 OH291715 6.880 10.133 5.460 0.0436 0.0054 0.6519 11714TIP3 H191716 6.799 10.082 5.467 0.1509 -0.0175 2.0953 11714TIP3 H291717 6.868 10.206 5.520 0.9458 0.2163 0.5931 11715TIP3 OH291718 11.463 6.209 3.157 -0.1483 0.5793 -0.1504 11715TIP3 H191719 11.474 6.225 3.063 0.4787 0.6419 -0.0668 11715TIP3 H291720 11.506 6.283 3.199 -2.5613 1.9187 0.1848 11716TIP3 OH291721 2.066 3.460 10.862 0.2202 0.2618 -0.1785 11716TIP3 H191722 2.096 3.369 10.850 -1.6347 -0.3530 -0.4536 11716TIP3 H291723 2.122 3.511 10.803 1.5380 -0.6281 0.2443 11717TIP3 OH291724 8.760 5.807 2.173 -0.6546 -0.3233 -0.7813 11717TIP3 H191725 8.754 5.805 2.078 -2.1902 -1.5362 -0.7066 11717TIP3 H291726 8.678 5.848 2.202 0.1556 0.7930 0.0132 11718TIP3 OH291727 7.859 6.249 12.182 0.8801 0.0621 -0.3387 11718TIP3 H191728 7.911 6.186 12.232 -1.2873 -1.0549 0.6379 11718TIP3 H291729 7.882 6.334 12.219 1.2796 -0.5016 0.7481 11719TIP3 OH291730 10.160 6.343 3.980 -0.2290 0.2580 -0.2898 11719TIP3 H191731 10.072 6.308 3.967 -0.7844 2.2430 -2.5504 11719TIP3 H291732 10.150 6.438 3.970 2.4472 0.4192 -3.0350 11720TIP3 OH291733 4.644 10.103 10.532 -0.3796 0.2623 0.2423 11720TIP3 H191734 4.569 10.083 10.477 -0.5248 1.4777 -0.0341 11720TIP3 H291735 4.607 10.114 10.620 -0.1184 -1.8974 0.6793 11721TIP3 OH291736 10.939 1.995 12.218 0.5045 0.1925 -0.1490 11721TIP3 H191737 10.857 1.972 12.176 0.4144 1.9323 -1.0274 11721TIP3 H291738 10.933 2.090 12.232 1.0459 -0.0892 2.7000 11722TIP3 OH291739 0.016 0.586 9.039 0.6497 -0.0244 -0.0218 11722TIP3 H191740 -0.021 0.510 8.993 -1.1910 0.0631 1.2201 11722TIP3 H291741 0.023 0.653 8.971 -1.1359 -0.1828 -0.4320 11723TIP3 OH291742 2.711 4.969 1.297 -0.4300 -0.0093 0.4708 11723TIP3 H191743 2.623 4.965 1.334 -0.1178 0.7820 1.3528 11723TIP3 H291744 2.701 5.021 1.217 -0.7344 0.2017 0.6436 11724TIP3 OH291745 7.026 6.196 0.479 -0.0830 0.1260 0.1947 11724TIP3 H191746 7.070 6.128 0.530 0.3553 -2.5541 -3.3382 11724TIP3 H291747 7.095 6.260 0.460 0.0060 0.5789 1.8377 11725TIP3 OH291748 0.208 6.436 7.826 0.1441 0.4275 -0.1125 11725TIP3 H191749 0.240 6.478 7.905 0.6441 -2.9118 1.6475 11725TIP3 H291750 0.287 6.401 7.784 -0.2682 0.8726 -1.2918 11726TIP3 OH291751 3.945 2.193 2.787 0.4714 -0.0810 0.1029 11726TIP3 H191752 3.867 2.195 2.843 0.1330 1.2817 -0.3722 11726TIP3 H291753 3.967 2.101 2.780 -0.6837 -0.4363 0.8255 11727TIP3 OH291754 8.350 9.125 0.626 0.0473 0.0357 -0.0634 11727TIP3 H191755 8.428 9.113 0.571 0.4473 0.4845 0.3939 11727TIP3 H291756 8.377 9.096 0.713 -0.7163 -1.0678 -0.1847 11728TIP3 OH291757 6.994 10.232 0.832 -0.7098 0.1793 -0.0201 11728TIP3 H191758 6.989 10.327 0.823 1.1115 0.3826 0.7447 11728TIP3 H291759 7.065 10.206 0.773 1.4428 -0.1921 2.5658 11729TIP3 OH291760 10.841 1.322 10.367 0.8679 0.1528 -0.3905 11729TIP3 H191761 10.889 1.336 10.448 3.3997 4.2694 -2.2919 11729TIP3 H291762 10.803 1.407 10.346 -1.1907 -1.1948 -2.7314 11730TIP3 OH291763 0.166 10.513 9.000 0.2052 0.2610 -0.4011 11730TIP3 H191764 0.109 10.516 8.923 1.3855 0.7895 -1.2954 11730TIP3 H291765 0.190 10.421 9.009 0.9034 0.3392 -1.3376 11731TIP3 OH291766 2.522 0.479 0.275 -0.0761 0.4189 0.1715 11731TIP3 H191767 2.498 0.503 0.186 0.3568 1.9438 0.4342 11731TIP3 H291768 2.609 0.517 0.288 0.4722 -0.9625 0.8047 11732TIP3 OH291769 3.185 7.496 1.919 0.1359 0.1150 0.1313 11732TIP3 H191770 3.103 7.468 1.880 0.4049 -1.4281 0.5997 11732TIP3 H291771 3.210 7.574 1.870 -1.6067 0.6340 0.0012 11733TIP3 OH291772 0.276 8.510 13.118 -0.1765 -0.1384 -0.4255 11733TIP3 H191773 0.215 8.507 13.044 0.0304 0.8177 -0.6452 11733TIP3 H291774 0.226 8.552 13.189 -0.3366 -0.9480 -0.0418 11734TIP3 OH291775 9.645 2.978 3.962 -0.0775 0.2084 -0.5419 11734TIP3 H191776 9.613 2.942 4.045 -3.2304 0.7614 -1.4015 11734TIP3 H291777 9.663 2.901 3.908 -1.8465 -0.1686 -0.6407 11735TIP3 OH291778 4.325 4.870 11.858 -0.1731 0.7780 0.1484 11735TIP3 H191779 4.264 4.831 11.921 0.4995 -0.4566 0.0707 11735TIP3 H291780 4.294 4.838 11.773 1.3075 -0.9703 0.2058 11736TIP3 OH291781 9.673 3.050 9.005 0.7214 -0.3210 -0.4068 11736TIP3 H191782 9.645 2.999 8.929 -0.0915 -0.4793 -0.0196 11736TIP3 H291783 9.721 2.988 9.060 -0.8136 -0.8788 0.3701 11737TIP3 OH291784 3.419 1.716 1.570 -0.4122 -0.1588 0.2611 11737TIP3 H191785 3.389 1.630 1.541 0.4063 0.0867 -1.4219 11737TIP3 H291786 3.384 1.777 1.506 2.2686 0.3022 -0.8756 11738TIP3 OH291787 8.552 7.401 4.192 0.3790 -0.4444 0.5805 11738TIP3 H191788 8.482 7.380 4.254 0.3859 0.7514 1.0253 11738TIP3 H291789 8.622 7.435 4.247 0.1050 1.3403 -0.1292 11739TIP3 OH291790 6.981 8.117 10.522 -0.0130 -0.2190 0.1493 11739TIP3 H191791 7.030 8.094 10.442 -0.8929 -1.6441 -0.0320 11739TIP3 H291792 6.996 8.043 10.581 0.8712 0.9610 1.4481 11740TIP3 OH291793 7.321 5.175 3.053 0.1130 0.0114 -0.0272 11740TIP3 H191794 7.355 5.100 3.103 0.6608 0.0847 -0.2804 11740TIP3 H291795 7.399 5.219 3.020 -0.2238 0.3868 -0.3322 11741TIP3 OH291796 10.169 7.089 0.804 -0.8945 -0.5628 -0.1274 11741TIP3 H191797 10.093 7.138 0.835 -0.2214 0.4999 -0.0899 11741TIP3 H291798 10.166 7.098 0.708 -2.5168 -3.1572 -0.4152 11742TIP3 OH291799 1.638 10.948 12.478 -0.3083 -0.1871 -0.5865 11742TIP3 H191800 1.552 10.989 12.488 0.1058 0.8712 -1.1290 11742TIP3 H291801 1.691 10.987 12.548 -0.1003 -0.3483 -0.6542 11743TIP3 OH291802 0.425 6.885 9.290 -0.1205 0.4351 0.3019 11743TIP3 H191803 0.496 6.945 9.312 -0.0458 0.1236 0.9113 11743TIP3 H291804 0.385 6.923 9.212 1.7413 -0.2565 -1.0491 11744TIP3 OH291805 4.572 3.915 12.486 0.0727 -0.2832 -0.6503 11744TIP3 H191806 4.488 3.900 12.442 -0.4297 -1.3533 0.6144 11744TIP3 H291807 4.619 3.832 12.477 -0.3415 -0.7975 1.3941 11745TIP3 OH291808 9.321 7.216 2.052 -0.3207 -0.1052 0.6360 11745TIP3 H191809 9.363 7.208 1.966 -3.4565 1.8954 -1.2849 11745TIP3 H291810 9.379 7.273 2.102 1.3595 -0.9516 -0.2667 11746TIP3 OH291811 10.021 9.875 10.480 -0.0329 -0.2911 0.0749 11746TIP3 H191812 9.992 9.962 10.454 1.1681 0.9025 2.3642 11746TIP3 H291813 9.953 9.844 10.540 -0.3872 -0.8885 -0.6253 11747TIP3 OH291814 10.919 6.176 10.847 -0.0579 0.2801 0.5566 11747TIP3 H191815 10.973 6.239 10.895 -0.9236 0.1163 1.7752 11747TIP3 H291816 10.883 6.226 10.774 1.9139 0.3318 -0.4463 11748TIP3 OH291817 4.300 0.901 2.857 0.1123 -0.0537 0.3857 11748TIP3 H191818 4.289 0.897 2.762 1.1542 2.6225 0.0841 11748TIP3 H291819 4.382 0.856 2.874 0.4298 0.3233 -0.1193 11749TIP3 OH291820 6.875 0.345 4.080 -0.1453 0.2371 -0.0753 11749TIP3 H191821 6.939 0.299 4.025 1.2488 0.4549 1.2908 11749TIP3 H291822 6.855 0.425 4.031 1.3999 0.6332 -0.1370 11750TIP3 OH291823 4.664 5.334 2.250 -0.2031 0.2389 0.1405 11750TIP3 H191824 4.621 5.345 2.334 -1.4682 -0.6223 -0.3635 11750TIP3 H291825 4.691 5.243 2.248 1.7751 0.7814 0.4781 11751TIP3 OH291826 10.967 0.304 10.469 0.4724 -0.5454 -0.6196 11751TIP3 H191827 11.045 0.271 10.425 0.5617 -2.3667 0.8110 11751TIP3 H291828 10.935 0.230 10.521 -0.6211 0.9601 0.9755 11752TIP3 OH291829 3.350 2.890 1.723 -0.2177 0.0417 0.6543 11752TIP3 H191830 3.409 2.891 1.648 -1.6197 0.9660 -0.4802 11752TIP3 H291831 3.406 2.866 1.797 1.9048 2.2703 -0.0855 11753TIP3 OH291832 1.286 10.921 1.960 -0.2599 0.4217 -0.7693 11753TIP3 H191833 1.372 10.948 1.992 -0.9955 1.4133 0.4963 11753TIP3 H291834 1.288 10.826 1.964 0.1821 0.4613 1.0359 11754TIP3 OH291835 3.563 4.291 11.730 -0.1403 -0.0182 -0.0466 11754TIP3 H191836 3.565 4.245 11.646 0.8857 -0.8829 0.4365 11754TIP3 H291837 3.491 4.250 11.778 -1.1842 0.9425 -0.7313 11755TIP3 OH291838 8.428 7.686 2.394 0.5179 -0.1617 -0.2061 11755TIP3 H191839 8.350 7.672 2.339 2.2087 0.2188 -2.8526 11755TIP3 H291840 8.404 7.759 2.450 -0.4912 1.1332 -2.1865 11756TIP3 OH291841 9.818 5.836 3.132 -0.2947 0.6166 -0.0541 11756TIP3 H191842 9.834 5.754 3.179 -1.0261 1.0810 1.0454 11756TIP3 H291843 9.848 5.819 3.043 -0.8546 -0.9890 0.0442 11757TIP3 OH291844 2.961 8.231 0.941 -0.5324 0.6299 -0.2768 11757TIP3 H191845 2.875 8.196 0.963 0.1456 -1.7216 -1.1070 11757TIP3 H291846 2.951 8.326 0.947 -2.6192 0.3623 1.6472 11758TIP3 OH291847 7.043 4.045 12.718 0.6886 0.4368 0.1219 11758TIP3 H191848 7.061 4.122 12.772 1.1976 -0.1872 0.8631 11758TIP3 H291849 7.103 4.054 12.643 1.2107 0.4348 0.5338 11759TIP3 OH291850 3.010 1.367 0.562 0.0226 -0.2366 -0.1525 11759TIP3 H191851 2.947 1.401 0.498 1.7725 -1.0477 -2.4871 11759TIP3 H291852 3.072 1.316 0.509 2.1683 -0.1664 2.1039 11760TIP3 OH291853 6.328 4.659 10.027 0.0741 -0.6549 -0.1190 11760TIP3 H191854 6.266 4.729 10.052 0.1139 -0.7741 0.3262 11760TIP3 H291855 6.410 4.704 10.011 -0.6992 -0.1288 -3.2767 11761TIP3 OH291856 9.766 4.902 0.683 0.5332 -0.2242 0.1735 11761TIP3 H191857 9.684 4.908 0.635 1.3948 1.4058 -1.1779 11761TIP3 H291858 9.760 4.819 0.730 -1.9804 -0.0256 0.3293 11762TIP3 OH291859 11.084 1.629 9.766 0.1129 0.3104 0.3870 11762TIP3 H191860 11.084 1.708 9.820 2.6426 1.3379 -0.9589 11762TIP3 H291861 11.077 1.662 9.676 -1.1621 -1.1842 -0.1074 11763TIP3 OH291862 0.325 1.413 4.919 0.5986 -0.2161 0.2996 11763TIP3 H191863 0.385 1.380 4.986 0.4206 1.6344 1.4458 11763TIP3 H291864 0.380 1.463 4.859 0.4974 -0.3145 0.1219 11764TIP3 OH291865 8.046 9.189 4.052 -0.5217 -0.3104 0.0997 11764TIP3 H191866 8.032 9.196 4.146 -1.2455 0.1821 -0.0310 11764TIP3 H291867 7.959 9.166 4.017 -0.4060 0.1527 -0.5081 11765TIP3 OH291868 6.420 8.857 12.418 -0.1697 -0.9086 -0.0533 11765TIP3 H191869 6.510 8.858 12.451 -0.1833 -0.0691 -0.0009 11765TIP3 H291870 6.425 8.807 12.336 -0.2171 -3.3912 1.3876 11766TIP3 OH291871 1.560 10.087 12.254 0.4182 -0.3263 -0.9877 11766TIP3 H191872 1.568 10.172 12.210 1.8577 0.8998 1.4288 11766TIP3 H291873 1.641 10.041 12.233 -0.0010 -0.7795 -1.6316 11767TIP3 OH291874 2.552 1.033 9.601 0.9774 0.3115 0.2192 11767TIP3 H191875 2.461 1.062 9.598 0.6972 -0.5972 -0.5140 11767TIP3 H291876 2.595 1.094 9.662 -0.6710 -0.7723 2.6390 11768TIP3 OH291877 8.702 8.218 8.794 -0.1524 0.0923 0.0674 11768TIP3 H191878 8.652 8.282 8.744 -3.2118 -0.5774 2.0054 11768TIP3 H291879 8.689 8.135 8.747 -1.1219 -0.1198 0.6816 11769TIP3 OH291880 0.865 11.085 10.832 0.4556 -0.7192 0.3382 11769TIP3 H191881 0.878 11.114 10.923 -0.1771 -0.7502 0.4403 11769TIP3 H291882 0.933 11.019 10.818 0.7068 -0.5457 0.7110 11770TIP3 OH291883 0.830 11.683 3.417 0.2901 0.5554 -0.0503 11770TIP3 H191884 0.788 11.765 3.389 -0.6436 0.0561 -0.1364 11770TIP3 H291885 0.872 11.650 3.338 -0.4364 0.3001 -0.3421 11771TIP3 OH291886 2.846 1.221 3.342 -0.3618 0.0486 -0.3488 11771TIP3 H191887 2.754 1.225 3.367 -0.2495 0.2581 0.0417 11771TIP3 H291888 2.848 1.159 3.269 -0.9906 0.9736 -1.1783 11772TIP3 OH291889 10.560 2.214 11.622 -0.2949 -0.3637 -0.2047 11772TIP3 H191890 10.553 2.217 11.717 -1.0164 -2.4094 -0.1307 11772TIP3 H291891 10.602 2.296 11.598 0.9939 -0.3044 1.9710 11773TIP3 OH291892 7.047 9.895 1.380 0.1567 0.0504 0.4319 11773TIP3 H191893 7.140 9.876 1.394 -0.0674 -0.8420 0.8210 11773TIP3 H291894 7.022 9.949 1.454 0.1764 -0.4250 0.7940 11774TIP3 OH291895 9.470 4.453 8.962 -0.1676 0.4491 -0.4543 11774TIP3 H191896 9.380 4.482 8.980 -0.9262 -2.6634 1.5272 11774TIP3 H291897 9.525 4.525 8.995 -1.9119 0.4944 2.8466 11775TIP3 OH291898 6.763 9.969 10.179 0.3205 0.3126 -0.7871 11775TIP3 H191899 6.728 9.994 10.264 -0.5354 0.0180 -1.0468 11775TIP3 H291900 6.757 10.049 10.126 3.0081 1.1982 0.0596 11776TIP3 OH291901 6.152 11.548 3.629 -0.4609 0.3069 0.8617 11776TIP3 H191902 6.160 11.598 3.710 -1.0518 0.4112 0.8645 11776TIP3 H291903 6.144 11.457 3.658 -0.4679 0.3243 0.9139 11777TIP3 OH291904 0.473 1.114 10.665 -0.0245 0.2380 0.4169 11777TIP3 H191905 0.515 1.107 10.751 -1.1346 1.6641 1.1137 11777TIP3 H291906 0.384 1.082 10.679 -0.6665 1.8195 0.2034 11778TIP3 OH291907 10.017 10.524 3.699 0.2172 -1.2218 -0.1995 11778TIP3 H191908 10.034 10.434 3.725 -0.2534 -1.2977 -0.1438 11778TIP3 H291909 10.083 10.543 3.632 1.5910 -0.9598 1.1484 11779TIP3 OH291910 2.975 8.971 1.775 -0.3962 -0.0936 -0.0551 11779TIP3 H191911 3.005 9.027 1.847 0.0632 2.5365 -2.1532 11779TIP3 H291912 2.900 9.018 1.738 -0.8442 -1.5634 -1.0903 11780TIP3 OH291913 1.317 8.723 0.236 0.3862 0.2147 -0.4537 11780TIP3 H191914 1.364 8.741 0.318 2.6859 -1.1183 -1.3809 11780TIP3 H291915 1.337 8.799 0.181 -0.5067 0.7398 -0.0659 11781TIP3 OH291916 11.535 5.178 1.176 0.3973 0.5013 0.1333 11781TIP3 H191917 11.601 5.218 1.120 0.9800 -0.9610 -0.2786 11781TIP3 H291918 11.466 5.244 1.182 1.0785 1.3562 -0.9238 11782TIP3 OH291919 7.676 2.714 10.962 -0.1971 -0.3412 0.7380 11782TIP3 H191920 7.719 2.717 10.877 0.5993 -0.7934 1.1180 11782TIP3 H291921 7.721 2.644 11.009 -2.7720 -2.3838 0.3915 11783TIP3 OH291922 3.294 5.604 4.019 -0.5269 0.1300 -0.1101 11783TIP3 H191923 3.295 5.519 3.976 -0.5979 -0.0290 0.2012 11783TIP3 H291924 3.385 5.618 4.045 -0.3527 0.5345 -0.9093 11784TIP3 OH291925 2.549 4.681 4.114 0.0211 -0.4257 -0.0652 11784TIP3 H191926 2.495 4.619 4.162 0.3153 -1.1742 -0.6847 11784TIP3 H291927 2.594 4.628 4.048 0.6174 0.3715 -0.3156 11785TIP3 OH291928 2.696 3.045 0.284 -0.0824 -0.3349 -0.0664 11785TIP3 H191929 2.715 3.082 0.198 -0.1955 -1.6366 -0.6753 11785TIP3 H291930 2.782 3.026 0.322 -0.0216 0.5663 0.2766 11786TIP3 OH291931 9.948 8.701 12.990 -0.1335 0.3148 -0.1139 11786TIP3 H191932 9.940 8.795 13.004 -3.0040 -0.1256 2.0455 11786TIP3 H291933 10.029 8.677 13.036 -0.8192 1.3852 1.7652 11787TIP3 OH291934 4.652 1.171 12.511 0.0729 0.4561 -0.3146 11787TIP3 H191935 4.573 1.217 12.484 0.4396 0.5641 -1.2342 11787TIP3 H291936 4.687 1.134 12.430 -0.1834 -1.4250 0.3748 11788TIP3 OH291937 5.689 9.861 1.294 0.1773 -0.0714 0.2889 11788TIP3 H191938 5.636 9.781 1.290 1.3595 -0.8706 -0.1439 11788TIP3 H291939 5.633 9.925 1.337 -1.7779 -0.3460 -1.7079 11789TIP3 OH291940 10.205 10.866 9.661 -0.1710 0.2584 -0.0760 11789TIP3 H191941 10.277 10.908 9.709 -0.1839 0.1362 0.0535 11789TIP3 H291942 10.248 10.818 9.590 -0.2291 1.2520 -0.7927 11790TIP3 OH291943 8.435 0.830 11.533 -0.1134 -0.1209 0.2003 11790TIP3 H191944 8.507 0.768 11.525 -0.8815 -1.2872 1.7456 11790TIP3 H291945 8.442 0.862 11.624 0.1738 1.9939 -0.4946 11791TIP3 OH291946 2.452 9.923 0.146 0.0385 0.1112 -0.1110 11791TIP3 H191947 2.491 9.903 0.061 -0.4523 0.8370 -0.5163 11791TIP3 H291948 2.482 10.012 0.166 -1.5666 0.7986 -0.5524 11792TIP3 OH291949 2.577 5.837 1.446 0.0982 0.8463 0.2312 11792TIP3 H191950 2.595 5.908 1.507 -1.5880 1.2699 0.3056 11792TIP3 H291951 2.654 5.832 1.390 -0.1030 3.3894 -0.3858 11793TIP3 OH291952 2.870 5.634 0.921 0.4442 -0.3581 0.5713 11793TIP3 H191953 2.895 5.543 0.903 -0.6862 -0.6738 0.5447 11793TIP3 H291954 2.846 5.634 1.014 0.3316 -0.1057 0.5420 11794TIP3 OH291955 9.160 1.215 10.201 0.1284 0.0006 -0.0051 11794TIP3 H191956 9.088 1.278 10.202 -0.3859 -0.5540 2.1803 11794TIP3 H291957 9.237 1.267 10.176 -0.8876 0.6845 -1.9707 11795TIP3 OH291958 8.754 11.217 2.292 0.2734 -0.3347 0.2230 11795TIP3 H191959 8.825 11.172 2.337 1.2337 -2.5210 -3.0995 11795TIP3 H291960 8.786 11.229 2.202 -2.9281 0.0718 -1.0041 11796TIP3 OH291961 7.019 8.363 9.522 0.2587 -0.3420 -0.4519 11796TIP3 H191962 7.047 8.408 9.443 2.3017 0.7060 0.7806 11796TIP3 H291963 7.083 8.293 9.534 -0.1387 -0.6071 0.1855 11797TIP3 OH291964 8.482 6.205 3.559 -0.2572 0.1006 -0.4058 11797TIP3 H191965 8.417 6.185 3.627 0.1502 0.1179 -0.0060 11797TIP3 H291966 8.478 6.300 3.549 -0.9683 0.0097 -1.0695 11798TIP3 OH291967 9.224 10.980 2.676 -0.1567 -0.0267 0.3342 11798TIP3 H191968 9.157 10.920 2.706 -1.2372 0.9777 -0.0035 11798TIP3 H291969 9.304 10.927 2.673 -0.6674 -0.9596 1.8438 11799TIP3 OH291970 6.396 8.796 9.449 0.1664 0.3714 -0.5147 11799TIP3 H191971 6.320 8.737 9.441 1.1250 -0.9148 -0.5118 11799TIP3 H291972 6.396 8.823 9.541 -0.7600 1.0605 -0.7046 11800TIP3 OH291973 11.342 5.695 8.341 -0.3199 -0.5007 0.3134 11800TIP3 H191974 11.311 5.697 8.250 2.1137 0.8645 -0.5836 11800TIP3 H291975 11.417 5.636 8.340 -0.3562 -0.5970 1.4881 11801TIP3 OH291976 10.506 0.940 11.352 0.1980 0.1458 -0.2121 11801TIP3 H191977 10.454 1.006 11.306 0.3567 0.1951 -0.3190 11801TIP3 H291978 10.495 0.860 11.300 -1.8558 -0.5358 1.1215 11802TIP3 OH291979 11.743 0.655 2.209 -0.0970 0.3996 0.1922 11802TIP3 H191980 11.804 0.600 2.159 1.6419 0.3171 2.2600 11802TIP3 H291981 11.692 0.594 2.262 0.9550 0.6416 1.5436 11803TIP3 OH291982 11.553 10.442 10.587 0.2042 0.2620 -0.4642 11803TIP3 H191983 11.512 10.518 10.626 -0.6243 0.3316 -1.4436 11803TIP3 H291984 11.620 10.478 10.529 -0.6081 0.2943 -1.4105 11804TIP3 OH291985 11.443 3.897 8.604 0.0049 0.6695 -0.0179 11804TIP3 H191986 11.445 3.871 8.512 2.1288 0.4340 0.0455 11804TIP3 H291987 11.411 3.820 8.651 0.6197 0.1763 -0.4029 11805TIP3 OH291988 1.891 3.390 4.323 -0.0893 -0.0005 -0.7274 11805TIP3 H191989 1.811 3.434 4.293 -1.3075 -1.7178 -0.1851 11805TIP3 H291990 1.879 3.381 4.418 1.8514 1.7302 -0.2243 11806TIP3 OH291991 9.325 6.856 9.664 0.7088 0.2154 0.0194 11806TIP3 H191992 9.254 6.791 9.662 0.7649 0.1558 -0.0747 11806TIP3 H291993 9.349 6.863 9.756 0.6831 0.1243 0.0330 11807TIP3 OH291994 4.282 4.717 8.922 -0.3091 0.1433 -0.3251 11807TIP3 H191995 4.355 4.777 8.939 0.1925 -0.7558 0.7895 11807TIP3 H291996 4.319 4.647 8.869 -0.4357 -0.1542 -0.0263 11808TIP3 OH291997 9.068 10.963 4.842 -0.3574 -0.0922 0.4243 11808TIP3 H191998 9.083 11.023 4.914 -1.3892 0.3351 0.3019 11808TIP3 H291999 8.978 10.980 4.814 -0.9226 -2.1333 0.8104 11809TIP3 OH292000 11.017 8.381 13.100 0.4116 -0.2757 -0.1024 11809TIP3 H192001 10.930 8.410 13.072 0.4303 -0.1060 0.0086 11809TIP3 H292002 11.010 8.286 13.105 0.8751 -0.4562 -2.2473 11810TIP3 OH292003 10.258 10.944 11.987 0.0998 0.0828 -0.3143 11810TIP3 H192004 10.233 11.036 11.979 0.5444 0.1883 -0.5420 11810TIP3 H292005 10.343 10.939 11.943 -0.7163 -0.8016 -1.8736 11811TIP3 OH292006 5.452 1.115 0.043 0.0968 0.3029 -0.1617 11811TIP3 H192007 5.433 1.184 -0.021 0.2544 1.0001 0.5291 11811TIP3 H292008 5.545 1.126 0.063 -0.3248 1.2413 1.4854 11812TIP3 OH292009 3.886 6.539 9.175 0.4317 0.4271 0.2277 11812TIP3 H192010 3.977 6.517 9.157 0.1083 0.7669 -2.0599 11812TIP3 H292011 3.838 6.511 9.098 -0.6969 4.5020 -0.8263 11813TIP3 OH292012 3.365 3.117 10.714 0.0732 0.5229 0.4483 11813TIP3 H192013 3.454 3.136 10.684 -0.1023 0.0315 -0.4242 11813TIP3 H292014 3.318 3.093 10.634 -0.7792 0.5412 0.9395 11814TIP3 OH292015 7.725 2.775 9.582 -0.2875 -0.1017 0.2265 11814TIP3 H192016 7.713 2.870 9.587 0.7664 -0.0012 1.1257 11814TIP3 H292017 7.810 2.764 9.539 -0.5630 -0.6519 -0.1922 11815TIP3 OH292018 8.269 5.335 12.573 -0.1781 0.4474 0.2070 11815TIP3 H192019 8.176 5.312 12.575 -0.3478 1.1519 1.1048 11815TIP3 H292020 8.275 5.414 12.627 1.1603 -0.3892 1.3299 11816TIP3 OH292021 8.618 4.725 9.841 0.2731 -0.2775 -0.0920 11816TIP3 H192022 8.594 4.790 9.775 1.3842 1.5434 1.1889 11816TIP3 H292023 8.714 4.721 9.837 0.2911 -0.8503 0.7427 11817TIP3 OH292024 9.525 11.662 11.750 -0.2513 -0.0440 0.5295 11817TIP3 H192025 9.522 11.750 11.714 0.6296 0.3368 1.3295 11817TIP3 H292026 9.434 11.640 11.769 -0.7802 -0.3443 -2.0381 11818TIP3 OH292027 7.263 11.487 12.175 -0.3459 -0.0865 -0.2993 11818TIP3 H192028 7.275 11.581 12.164 -3.1313 0.4039 0.0346 11818TIP3 H292029 7.177 11.469 12.136 1.7273 -3.2763 -4.0702 11819TIP3 OH292030 7.109 8.476 0.752 0.3003 -0.2248 -0.1921 11819TIP3 H192031 7.028 8.435 0.783 1.0443 -2.2836 -0.7554 11819TIP3 H292032 7.080 8.540 0.687 -0.9873 0.9229 1.4277 11820TIP3 OH292033 6.422 10.158 10.927 -0.1907 0.1013 0.5519 11820TIP3 H192034 6.490 10.130 10.988 0.8031 -0.6989 -0.8818 11820TIP3 H292035 6.341 10.125 10.967 0.4125 -0.3215 1.4833 11821TIP3 OH292036 9.953 4.179 7.721 0.2008 -0.5195 -0.5523 11821TIP3 H192037 10.027 4.238 7.730 0.4774 -1.0922 1.4414 11821TIP3 H292038 9.887 4.229 7.674 1.0182 0.7999 -0.3354 11822TIP3 OH292039 2.105 0.156 10.803 0.0288 0.1404 0.0701 11822TIP3 H192040 2.106 0.139 10.898 -0.7862 -2.6649 -0.3279 11822TIP3 H292041 2.119 0.070 10.764 0.4974 1.2629 -2.4001 11823TIP3 OH292042 7.201 4.894 12.913 -0.8052 -0.4135 0.7687 11823TIP3 H192043 7.272 4.947 12.878 -0.9860 -1.4293 -1.3122 11823TIP3 H292044 7.129 4.955 12.926 -0.9890 -0.0505 -1.4966 11824TIP3 OH292045 3.017 2.024 9.739 0.4229 0.2840 0.6844 11824TIP3 H192046 3.047 2.114 9.753 0.5681 0.3426 0.0460 11824TIP3 H292047 2.924 2.026 9.758 0.3698 0.6359 0.3862 11825TIP3 OH292048 7.721 2.592 9.330 -0.2599 0.7809 0.5420 11825TIP3 H192049 7.724 2.506 9.289 0.1170 0.4884 1.1592 11825TIP3 H292050 7.724 2.654 9.257 2.5480 0.3167 0.1279 11826TIP3 OH292051 7.544 10.830 2.225 -0.4142 0.0365 0.9232 11826TIP3 H192052 7.528 10.799 2.136 -0.2614 2.0747 0.1341 11826TIP3 H292053 7.608 10.768 2.261 -0.7019 -0.9843 -0.2595 11827TIP3 OH292054 1.625 0.452 9.768 0.1620 -0.1335 -0.2216 11827TIP3 H192055 1.612 0.546 9.782 -1.0014 -0.6061 2.7409 11827TIP3 H292056 1.538 0.415 9.775 0.6012 -1.4551 -1.4528 11828TIP3 OH292057 4.041 3.415 1.287 -0.2607 0.0556 -0.1532 11828TIP3 H192058 3.954 3.374 1.286 0.3967 -1.4294 0.4157 11828TIP3 H292059 4.058 3.431 1.380 -0.1584 0.8911 -0.3093 11829TIP3 OH292060 0.697 5.593 2.475 0.3054 -0.0071 0.0310 11829TIP3 H192061 0.690 5.660 2.407 0.2141 0.0455 0.0918 11829TIP3 H292062 0.755 5.527 2.438 -1.1760 -0.8828 -0.8329 11830TIP3 OH292063 3.939 8.684 2.350 0.6649 -0.2165 0.1861 11830TIP3 H192064 4.010 8.635 2.307 0.3198 0.0104 -0.6664 11830TIP3 H292065 3.862 8.629 2.338 0.3943 0.2530 -0.2428 11831TIP3 OH292066 4.196 6.824 4.117 0.0970 0.3828 0.2055 11831TIP3 H192067 4.217 6.758 4.183 2.5494 0.8836 0.0152 11831TIP3 H292068 4.168 6.773 4.041 -0.1656 -0.3173 0.7598 11832TIP3 OH292069 2.997 5.974 11.718 0.4473 -0.2146 0.1880 11832TIP3 H192070 3.067 5.910 11.705 1.4108 1.1008 -1.4790 11832TIP3 H292071 3.039 6.059 11.703 -1.2529 0.6924 0.3062 11833TIP3 OH292072 3.674 7.128 0.727 -0.3291 -0.0364 0.0916 11833TIP3 H192073 3.608 7.067 0.695 0.6941 -0.5840 -1.0444 11833TIP3 H292074 3.650 7.212 0.688 -0.2384 -0.2804 -0.4970 11834TIP3 OH292075 9.581 8.865 3.028 -0.3185 -0.4923 -0.1347 11834TIP3 H192076 9.501 8.897 2.985 -2.0845 -0.5198 2.8177 11834TIP3 H292077 9.616 8.800 2.968 -3.5497 -1.7680 -0.8567 11835TIP3 OH292078 8.354 11.108 8.616 -0.1926 -0.6640 0.1771 11835TIP3 H192079 8.326 11.191 8.577 0.5323 -0.4925 0.0169 11835TIP3 H292080 8.435 11.085 8.571 -0.5642 -1.6448 -0.0269 11836TIP3 OH292081 10.790 3.511 3.164 0.3305 -0.0915 0.7124 11836TIP3 H192082 10.826 3.509 3.253 2.5851 0.2524 -0.1216 11836TIP3 H292083 10.867 3.499 3.107 -1.1421 -1.0843 -1.1808 11837TIP3 OH292084 9.520 11.272 4.005 -0.1029 -0.5484 0.6891 11837TIP3 H192085 9.454 11.280 4.073 -0.9387 0.5108 -0.2056 11837TIP3 H292086 9.477 11.223 3.935 -0.8396 2.1379 -0.8773 11838TIP3 OH292087 3.059 10.874 9.367 -0.6705 0.1018 -0.1125 11838TIP3 H192088 2.983 10.932 9.362 -0.9432 -0.2031 0.3811 11838TIP3 H292089 3.134 10.933 9.371 -1.0096 0.4581 1.6060 11839TIP3 OH292090 1.627 9.000 2.431 0.1868 -0.4684 -0.7823 11839TIP3 H192091 1.594 8.987 2.520 2.4944 0.4849 0.3194 11839TIP3 H292092 1.705 8.944 2.427 0.0401 -0.6012 -2.2869 11840TIP3 OH292093 4.366 7.961 10.769 0.2426 0.3513 0.0902 11840TIP3 H192094 4.402 7.982 10.855 -0.1732 -0.1992 0.4088 11840TIP3 H292095 4.434 7.987 10.707 0.8432 0.0861 0.6287 11841TIP3 OH292096 4.798 10.806 11.029 0.5554 -0.4720 0.3774 11841TIP3 H192097 4.867 10.811 11.094 -0.0998 2.6133 1.0130 11841TIP3 H292098 4.833 10.853 10.953 0.0321 -0.9835 -0.2001 11842TIP3 OH292099 5.861 3.081 8.647 -0.3341 0.2539 0.5294 11842TIP3 H192100 5.822 3.109 8.730 1.4997 2.5102 0.7232 11842TIP3 H292101 5.909 3.001 8.669 2.3251 2.2005 2.4105 11843TIP3 OH292102 2.153 6.582 8.904 0.6988 -0.1462 0.0183 11843TIP3 H192103 2.085 6.523 8.871 0.5827 -0.1874 0.3250 11843TIP3 H292104 2.154 6.566 8.998 -1.0320 2.0415 0.4994 11844TIP3 OH292105 2.523 3.548 1.221 0.0117 -0.7852 0.1990 11844TIP3 H192106 2.549 3.491 1.293 -1.1473 -0.8854 0.5594 11844TIP3 H292107 2.573 3.516 1.146 0.3538 -1.4371 0.6926 11845TIP3 OH292108 10.744 5.172 10.940 0.7405 -0.1045 0.7829 11845TIP3 H192109 10.671 5.199 10.884 0.2128 -1.9495 0.5060 11845TIP3 H292110 10.716 5.193 11.029 -0.2109 -0.9079 0.6902 11846TIP3 OH292111 11.476 5.052 3.348 0.0919 -0.2698 -0.1535 11846TIP3 H192112 11.557 5.008 3.372 0.1519 -2.2973 -3.3954 11846TIP3 H292113 11.409 4.984 3.354 -0.1268 -0.5461 -3.6214 11847TIP3 OH292114 4.011 0.659 2.534 0.5626 -0.0907 -0.1308 11847TIP3 H192115 3.970 0.601 2.470 1.1563 -1.5709 0.7736 11847TIP3 H292116 4.105 0.649 2.519 0.6778 0.5165 0.1483 11848TIP3 OH292117 10.903 5.315 0.174 -0.0560 0.8778 -0.0389 11848TIP3 H192118 10.880 5.404 0.201 -0.3847 1.0732 -0.9291 11848TIP3 H292119 10.992 5.324 0.138 0.5229 0.5555 1.2324 11849TIP3 OH292120 7.115 9.955 3.640 -0.4921 -0.4031 -0.3198 11849TIP3 H192121 7.178 9.923 3.706 -2.6464 -0.3380 1.8889 11849TIP3 H292122 7.148 10.041 3.616 -0.2733 0.1202 1.6456 11850TIP3 OH292123 2.844 9.915 2.062 0.1804 0.2409 -0.6459 11850TIP3 H192124 2.865 10.003 2.092 0.8833 -0.5809 1.4646 11850TIP3 H292125 2.929 9.870 2.060 -0.2944 -0.6731 -0.6463 11851TIP3 OH292126 1.426 1.671 3.811 -0.0932 -0.2704 -0.0843 11851TIP3 H192127 1.449 1.657 3.719 3.1356 -3.1891 0.9549 11851TIP3 H292128 1.466 1.756 3.832 -0.9908 0.4999 -1.3635 11852TIP3 OH292129 11.664 8.365 8.264 0.0838 0.7044 -0.0665 11852TIP3 H192130 11.606 8.425 8.218 -0.4874 0.0758 -0.1932 11852TIP3 H292131 11.615 8.339 8.343 -0.2761 -0.6470 -0.7000 11853TIP3 OH292132 7.546 8.726 0.576 0.0743 0.2839 -0.3129 11853TIP3 H192133 7.554 8.791 0.506 0.2280 -1.5119 -2.0371 11853TIP3 H292134 7.633 8.722 0.616 0.0575 1.1087 -0.1645 11854TIP3 OH292135 10.669 9.891 8.588 -0.5854 -0.7381 0.4115 11854TIP3 H192136 10.754 9.852 8.567 -0.0363 0.6638 -0.0856 11854TIP3 H292137 10.634 9.919 8.504 -1.4216 -1.0210 0.6510 11855TIP3 OH292138 4.495 11.255 2.660 -0.0956 -0.9877 0.3088 11855TIP3 H192139 4.588 11.246 2.639 -0.0992 -3.0642 0.9208 11855TIP3 H292140 4.460 11.308 2.588 1.0514 -2.5699 -1.5421 11856TIP3 OH292141 10.153 0.672 11.912 0.1909 -0.3329 0.0267 11856TIP3 H192142 10.205 0.717 11.979 -1.4237 0.4988 0.8007 11856TIP3 H292143 10.079 0.731 11.896 -1.3399 -2.1206 0.1264 11857TIP3 OH292144 3.797 4.128 12.089 -0.0055 -0.7764 0.2449 11857TIP3 H192145 3.734 4.056 12.091 -0.5800 -0.3042 -0.2725 11857TIP3 H292146 3.879 4.090 12.120 -0.6013 -1.3492 1.1663 11858TIP3 OH292147 0.454 7.869 0.195 -0.2913 -0.5054 0.8163 11858TIP3 H192148 0.524 7.920 0.236 -0.1868 1.0151 -1.0872 11858TIP3 H292149 0.382 7.932 0.185 -1.0924 -1.4280 0.6327 11859TIP3 OH292150 1.048 7.546 3.482 -0.4621 0.0880 0.0333 11859TIP3 H192151 1.068 7.453 3.484 -1.4887 -0.1399 0.4548 11859TIP3 H292152 0.953 7.550 3.469 -0.8199 1.0067 2.3291 11860TIP3 OH292153 11.371 4.572 0.832 0.4002 0.4705 0.1325 11860TIP3 H192154 11.325 4.488 0.827 0.1841 0.6251 -0.7005 11860TIP3 H292155 11.311 4.630 0.877 1.4085 -0.3566 2.7056 11861TIP3 OH292156 10.889 10.701 11.466 -0.7887 0.1403 -0.3963 11861TIP3 H192157 10.951 10.738 11.403 -0.8069 -0.7638 -0.9714 11861TIP3 H292158 10.820 10.766 11.474 -0.1371 0.8399 -0.3066 11862TIP3 OH292159 10.390 5.576 9.610 -0.2647 -0.0607 -0.7129 11862TIP3 H192160 10.439 5.500 9.642 0.9995 -0.3121 -3.0480 11862TIP3 H292161 10.457 5.636 9.578 -1.3090 1.5701 0.0090 11863TIP3 OH292162 7.398 11.434 1.629 -0.2621 -0.7856 0.6917 11863TIP3 H192163 7.445 11.469 1.705 -0.8186 0.0157 0.6775 11863TIP3 H292164 7.433 11.346 1.618 1.6489 -0.0214 0.3243 11864TIP3 OH292165 2.604 3.637 12.931 0.2074 -0.4066 -0.2676 11864TIP3 H192166 2.625 3.555 12.887 0.4738 -1.1222 1.1323 11864TIP3 H292167 2.554 3.687 12.866 0.5122 -1.4396 -1.3322 11865TIP3 OH292168 11.608 3.665 8.453 0.0692 -0.1647 0.2053 11865TIP3 H192169 11.577 3.726 8.385 -0.1881 -1.0819 -0.5167 11865TIP3 H292170 11.529 3.638 8.499 0.1534 -0.1443 0.3624 11866TIP3 OH292171 9.380 3.972 10.189 0.0858 0.1126 -0.4599 11866TIP3 H192172 9.375 4.002 10.279 1.5040 -0.8395 -0.0243 11866TIP3 H292173 9.447 4.026 10.149 2.8004 -2.3393 0.3840 11867TIP3 OH292174 5.820 3.698 12.952 0.6159 0.1992 -0.0096 11867TIP3 H192175 5.787 3.773 13.001 0.1531 -0.4961 0.7677 11867TIP3 H292176 5.854 3.735 12.871 0.9061 1.3097 0.6037 11868TIP3 OH292177 10.650 11.807 10.381 -0.7725 -0.2581 -0.0059 11868TIP3 H192178 10.613 11.724 10.409 -0.4842 -0.6675 -0.8093 11868TIP3 H292179 10.579 11.851 10.334 -0.5795 -0.5888 -0.6307 11869TIP3 OH292180 6.945 5.007 3.621 -0.0913 0.1345 0.0811 11869TIP3 H192181 6.904 4.974 3.701 -1.2898 -0.2969 -0.6841 11869TIP3 H292182 6.991 4.931 3.585 -0.9538 -0.1270 -0.4968 11870TIP3 OH292183 10.253 6.814 1.540 0.1170 -0.0057 -0.6822 11870TIP3 H192184 10.166 6.846 1.518 0.0643 0.0161 -0.4499 11870TIP3 H292185 10.309 6.842 1.468 0.6827 3.1504 0.8038 11871TIP3 OH292186 0.793 1.639 11.640 -0.2080 0.1456 -0.1725 11871TIP3 H192187 0.857 1.612 11.707 1.3247 -1.8834 -2.2759 11871TIP3 H292188 0.720 1.676 11.690 1.5751 0.3651 2.4901 11872TIP3 OH292189 6.999 3.879 1.553 -0.0544 -0.4508 0.0191 11872TIP3 H192190 6.914 3.840 1.574 -0.2880 -0.0206 -0.1185 11872TIP3 H292191 7.036 3.820 1.487 -0.7432 -0.0319 -0.7539 11873TIP3 OH292192 6.429 1.643 9.328 -0.5755 -0.1082 0.7272 11873TIP3 H192193 6.513 1.654 9.284 0.4731 1.3788 2.9082 11873TIP3 H292194 6.415 1.548 9.331 0.1798 -0.3165 -1.0932 11874TIP3 OH292195 5.765 0.331 0.414 0.0116 0.1251 -0.1000 11874TIP3 H192196 5.783 0.302 0.503 -0.4755 -2.3631 -0.7591 11874TIP3 H292197 5.671 0.320 0.402 0.2247 -0.6829 -1.2622 11875TIP3 OH292198 10.675 7.169 10.233 -0.1743 -0.4662 0.2930 11875TIP3 H192199 10.739 7.101 10.217 -0.5859 -0.3366 -2.4271 11875TIP3 H292200 10.591 7.123 10.238 -0.3700 -0.2733 -0.8592 11876TIP3 OH292201 9.022 9.531 12.569 0.1773 -0.6976 0.7049 11876TIP3 H192202 9.082 9.572 12.631 1.7904 -1.6323 -0.1718 11876TIP3 H292203 9.051 9.440 12.563 -1.4056 -1.2177 0.3151 11877TIP3 OH292204 5.001 4.827 9.174 0.3624 -0.4864 -0.5756 11877TIP3 H192205 4.914 4.791 9.191 0.5636 -1.1976 -1.0237 11877TIP3 H292206 5.001 4.848 9.081 -0.2495 2.0634 -0.0609 11878TIP3 OH292207 7.695 11.225 1.929 -0.0168 0.0539 0.1996 11878TIP3 H192208 7.786 11.238 1.953 0.0300 -0.4006 0.2675 11878TIP3 H292209 7.696 11.210 1.835 0.3048 -2.7714 0.5519 11879TIP3 OH292210 11.214 8.605 10.910 -0.1298 0.0853 1.0197 11879TIP3 H192211 11.159 8.544 10.958 -0.1920 0.8013 1.8785 11879TIP3 H292212 11.157 8.641 10.842 -0.5352 0.3407 1.4930 11880TIP3 OH292213 5.807 4.228 1.952 -0.1791 0.3990 0.0853 11880TIP3 H192214 5.716 4.247 1.975 0.3384 1.1189 1.6500 11880TIP3 H292215 5.859 4.273 2.019 1.2618 -3.0155 1.5061 11881TIP3 OH292216 10.090 11.466 3.986 -0.0644 0.3234 0.4923 11881TIP3 H192217 10.077 11.548 3.940 -0.1614 -0.1455 -0.3287 11881TIP3 H292218 10.008 11.453 4.036 0.1997 1.0263 1.1298 11882TIP3 OH292219 4.358 2.536 4.614 0.1581 -0.1021 0.4379 11882TIP3 H192220 4.391 2.502 4.697 0.4393 0.7781 0.6942 11882TIP3 H292221 4.285 2.478 4.592 1.5614 -1.8462 0.0758 11883TIP3 OH292222 1.303 3.257 9.687 0.0416 0.2768 -0.7094 11883TIP3 H192223 1.348 3.339 9.706 -1.0349 0.4968 1.1685 11883TIP3 H292224 1.360 3.189 9.722 0.1196 0.3420 -0.7092 11884TIP3 OH292225 4.268 2.759 3.080 -0.1447 0.0094 -0.2731 11884TIP3 H192226 4.241 2.804 3.160 -1.3537 1.4649 -1.4332 11884TIP3 H292227 4.213 2.681 3.075 0.5901 -0.5965 0.7529 11885TIP3 OH292228 5.007 4.665 12.883 0.3029 -0.0856 0.5204 11885TIP3 H192229 5.043 4.670 12.794 -1.2467 -2.2905 -0.3205 11885TIP3 H292230 4.970 4.577 12.889 -0.7496 0.4386 2.9354 11886TIP3 OH292231 1.828 5.529 2.467 -0.5542 0.2966 0.6290 11886TIP3 H192232 1.908 5.582 2.465 -0.0037 -0.4950 -2.3878 11886TIP3 H292233 1.757 5.593 2.459 -0.0282 0.7655 -0.3956 11887TIP3 OH292234 9.923 8.819 3.041 -0.5870 0.1737 0.0020 11887TIP3 H192235 9.896 8.773 3.121 -2.0566 -1.6252 -1.4543 11887TIP3 H292236 9.882 8.906 3.049 -1.9224 -0.4738 0.5947 11888TIP3 OH292237 3.146 11.644 10.061 -0.0246 0.7081 -0.1751 11888TIP3 H192238 3.067 11.658 10.113 0.9476 0.2794 1.5221 11888TIP3 H292239 3.191 11.729 10.062 -0.0469 0.7228 -0.3937 11889TIP3 OH292240 9.684 10.953 3.498 -0.1309 0.6391 -0.1863 11889TIP3 H192241 9.670 11.032 3.445 1.2312 0.4943 -0.7911 11889TIP3 H292242 9.719 10.889 3.437 -1.6904 -0.6390 0.1807 11890TIP3 OH292243 4.272 0.326 4.521 0.3751 0.5032 0.3099 11890TIP3 H192244 4.294 0.417 4.542 -0.9261 1.1738 -1.0188 11890TIP3 H292245 4.178 0.329 4.500 0.6245 -0.8875 -1.1042 11891TIP3 OH292246 7.418 11.673 9.744 0.4292 0.0197 0.5418 11891TIP3 H192247 7.451 11.760 9.767 -1.0189 0.2757 1.7257 11891TIP3 H292248 7.423 11.622 9.825 -2.1043 0.1004 0.8312 11892TIP3 OH292249 7.248 2.225 0.669 0.0014 0.2704 -0.1546 11892TIP3 H192250 7.264 2.274 0.588 -0.2818 0.2386 -0.2333 11892TIP3 H292251 7.310 2.153 0.666 -2.0541 -1.5842 -1.9248 11893TIP3 OH292252 10.549 2.564 9.080 -0.1005 -0.5699 -0.6920 11893TIP3 H192253 10.495 2.623 9.028 -1.6456 -0.5367 0.8688 11893TIP3 H292254 10.531 2.477 9.044 -0.7006 -0.4831 -0.6128 11894TIP3 OH292255 5.132 1.425 12.726 -0.0022 -0.5183 0.2731 11894TIP3 H192256 5.059 1.448 12.783 1.9045 1.5487 2.0866 11894TIP3 H292257 5.142 1.500 12.668 -0.8086 -1.8513 -1.6625 11895TIP3 OH292258 0.702 7.135 10.868 0.0860 0.3341 0.2663 11895TIP3 H192259 0.717 7.157 10.960 -0.9876 2.3331 0.0144 11895TIP3 H292260 0.627 7.188 10.842 -0.8599 -1.6169 -1.2721 11896TIP3 OH292261 3.263 8.820 0.943 0.2408 -0.0972 0.2753 11896TIP3 H192262 3.344 8.870 0.942 -0.0080 0.3181 -0.8775 11896TIP3 H292263 3.245 8.802 0.851 -0.5965 -0.8038 0.5644 11897TIP3 OH292264 7.129 3.294 1.261 -0.5006 0.4716 -0.1798 11897TIP3 H192265 7.180 3.251 1.330 -1.7615 -0.9534 -0.0763 11897TIP3 H292266 7.191 3.353 1.219 0.2098 1.7920 2.4625 11898TIP3 OH292267 0.744 3.604 2.941 -0.0496 0.0546 0.1440 11898TIP3 H192268 0.679 3.548 2.984 0.3162 -0.7823 -0.3694 11898TIP3 H292269 0.821 3.601 2.999 -0.1395 0.2848 0.2763 11899TIP3 OH292270 1.104 2.581 11.271 -0.0412 0.2874 0.4687 11899TIP3 H192271 1.094 2.669 11.309 -2.0822 -0.0359 0.7966 11899TIP3 H292272 1.063 2.588 11.185 0.3867 -0.1848 0.2223 11900TIP3 OH292273 5.229 0.909 2.729 -0.1115 0.9728 -0.2618 11900TIP3 H192274 5.144 0.947 2.752 -0.4802 1.2292 -1.9199 11900TIP3 H292275 5.215 0.815 2.739 -0.4997 1.0278 -0.2447 11901TIP3 OH292276 4.222 9.486 8.937 0.2141 0.5423 -0.2545 11901TIP3 H192277 4.186 9.484 8.849 -1.0153 0.2915 0.2385 11901TIP3 H292278 4.226 9.394 8.963 0.3734 0.6271 0.0295 11902TIP3 OH292279 9.944 7.078 2.558 0.4679 0.3783 -0.8699 11902TIP3 H192280 9.966 7.012 2.491 1.4047 -0.0081 -0.2059 11902TIP3 H292281 9.859 7.049 2.592 0.9666 -0.6273 -0.4350 11903TIP3 OH292282 5.251 5.614 10.980 0.0990 0.4582 0.3454 11903TIP3 H192283 5.282 5.592 11.068 -1.6441 2.4298 1.5496 11903TIP3 H292284 5.209 5.534 10.949 0.0650 -0.0575 1.6466 11904TIP3 OH292285 3.826 9.184 3.845 0.1811 0.0905 0.3728 11904TIP3 H192286 3.771 9.220 3.775 1.5870 1.5615 -0.0386 11904TIP3 H292287 3.876 9.114 3.803 -0.1510 -0.1245 0.3306 11905TIP3 OH292288 9.493 11.666 10.892 0.1064 0.0549 0.6249 11905TIP3 H192289 9.452 11.612 10.824 -0.7011 0.9123 0.3961 11905TIP3 H292290 9.529 11.741 10.844 -1.1420 1.0614 1.1891 11906TIP3 OH292291 6.979 1.382 11.936 0.2320 -0.4779 -0.1970 11906TIP3 H192292 6.920 1.423 11.873 0.3633 0.6354 0.3770 11906TIP3 H292293 6.921 1.337 11.997 0.0271 -0.3363 -0.2866 11907TIP3 OH292294 3.315 7.510 2.555 0.3853 0.2992 -0.1276 11907TIP3 H192295 3.340 7.537 2.467 -1.4907 0.2822 -0.7117 11907TIP3 H292296 3.286 7.419 2.545 1.5542 -0.2119 0.8180 11908TIP3 OH292297 1.144 1.721 3.392 0.2395 0.4583 0.0529 11908TIP3 H192298 1.214 1.681 3.340 -1.7149 -1.8926 -0.9531 11908TIP3 H292299 1.165 1.696 3.482 0.4921 -0.6233 -0.2872 11909TIP3 OH292300 5.179 2.294 1.598 -0.9328 -0.2721 -0.1959 11909TIP3 H192301 5.260 2.275 1.646 -0.2103 -0.5666 -1.4826 11909TIP3 H292302 5.154 2.381 1.627 0.7107 0.4802 -0.8934 11910TIP3 OH292303 10.764 10.683 9.313 0.2889 0.4988 0.7216 11910TIP3 H192304 10.853 10.663 9.285 -0.7429 -1.0689 -1.8450 11910TIP3 H292305 10.759 10.779 9.309 2.1280 0.7078 2.0710 11911TIP3 OH292306 4.958 6.226 12.455 0.5217 -0.2270 -0.5323 11911TIP3 H192307 4.879 6.226 12.509 1.1263 -1.4264 0.3865 11911TIP3 H292308 4.985 6.135 12.452 1.7766 0.1456 -0.9868 11912TIP3 OH292309 10.562 4.358 9.268 -0.2036 -0.6075 0.4922 11912TIP3 H192310 10.639 4.397 9.227 -0.6427 1.4385 1.4443 11912TIP3 H292311 10.588 4.344 9.359 -0.8860 -0.0364 0.7851 11913TIP3 OH292312 7.277 11.204 0.085 0.0613 0.0773 -0.0151 11913TIP3 H192313 7.237 11.139 0.144 2.1805 1.1950 2.9208 11913TIP3 H292314 7.233 11.286 0.106 -0.6908 0.1325 -1.6844 11914TIP3 OH292315 3.760 0.528 3.770 -0.2603 -0.3309 0.3561 11914TIP3 H192316 3.771 0.441 3.808 -1.2065 0.1576 1.8447 11914TIP3 H292317 3.668 0.550 3.787 0.6944 2.2325 2.9876 11915TIP3 OH292318 11.033 2.329 12.721 -0.4564 0.4428 0.0801 11915TIP3 H192319 10.994 2.263 12.663 -2.2870 1.7958 -0.3321 11915TIP3 H292320 11.069 2.279 12.794 -2.8612 -0.9701 0.4054 11916TIP3 OH292321 8.497 3.369 2.894 0.0013 0.4755 0.7517 11916TIP3 H192322 8.558 3.301 2.923 0.0626 -0.1397 -0.7301 11916TIP3 H292323 8.494 3.430 2.967 3.5278 1.3165 0.4190 11917TIP3 OH292324 10.739 8.354 13.063 -0.0532 -0.2371 0.4753 11917TIP3 H192325 10.742 8.427 13.001 0.9526 -1.1216 -0.5647 11917TIP3 H292326 10.687 8.387 13.136 -1.1839 0.8932 -0.7759 11918TIP3 OH292327 6.080 6.069 1.803 0.0528 -0.0044 0.8023 11918TIP3 H192328 6.120 6.155 1.815 0.9680 -0.3589 0.3142 11918TIP3 H292329 5.989 6.089 1.780 0.5243 0.8643 -0.3951 11919TIP3 OH292330 0.133 11.749 12.925 -0.3901 1.1206 -0.2454 11919TIP3 H192331 0.103 11.777 13.012 -0.4873 1.2520 -0.3207 11919TIP3 H292332 0.212 11.697 12.942 -0.5685 0.9128 -0.0608 11920TIP3 OH292333 7.389 11.361 0.786 0.2990 0.7438 0.4068 11920TIP3 H192334 7.321 11.419 0.819 0.6561 1.1124 0.4896 11920TIP3 H292335 7.418 11.312 0.863 1.1344 1.6059 0.6591 11921TIP3 OH292336 7.216 5.252 10.510 0.3918 -0.0248 -0.6571 11921TIP3 H192337 7.204 5.158 10.494 0.6394 0.0229 -1.1348 11921TIP3 H292338 7.224 5.259 10.605 -0.9446 -0.3379 -0.5002 11922TIP3 OH292339 10.593 3.533 0.450 0.0927 0.0498 0.3324 11922TIP3 H192340 10.597 3.504 0.359 0.2414 2.3949 -0.4655 11922TIP3 H292341 10.541 3.465 0.494 -0.7512 -0.6906 -1.6737 11923TIP3 OH292342 2.509 8.913 10.005 -0.3463 0.6675 0.3343 11923TIP3 H192343 2.430 8.889 9.956 -1.4706 -1.0146 2.7583 11923TIP3 H292344 2.506 8.858 10.083 3.4757 0.2332 0.3622 11924TIP3 OH292345 5.846 2.906 2.273 1.0427 -0.1165 0.1913 11924TIP3 H192346 5.901 2.921 2.196 -1.2337 0.6733 -1.3827 11924TIP3 H292347 5.840 2.811 2.281 -1.2570 -0.3466 -2.6797 11925TIP3 OH292348 7.055 5.399 2.821 -0.5518 -0.1879 -0.1850 11925TIP3 H192349 7.006 5.348 2.885 0.2434 -1.0256 -0.2246 11925TIP3 H292350 7.115 5.336 2.781 -0.6538 0.4341 -1.3685 11926TIP3 OH292351 5.276 5.463 12.236 -0.3907 -0.4137 0.2349 11926TIP3 H192352 5.324 5.534 12.193 -1.2371 0.6180 0.9288 11926TIP3 H292353 5.320 5.383 12.208 0.0456 0.3220 -1.2777 11927TIP3 OH292354 7.062 9.789 9.082 -0.4415 0.4780 -0.2028 11927TIP3 H192355 7.059 9.789 8.987 -1.1276 -0.8552 -0.2182 11927TIP3 H292356 7.053 9.696 9.106 -0.4690 0.8059 1.1589 11928TIP3 OH292357 0.596 7.167 3.577 -0.0006 -0.0260 -0.2307 11928TIP3 H192358 0.639 7.218 3.508 -1.9859 0.9809 -0.7919 11928TIP3 H292359 0.544 7.231 3.625 -1.8151 -1.3412 -0.3415 11929TIP3 OH292360 1.678 3.220 1.820 0.1985 -0.2356 -0.0763 11929TIP3 H192361 1.643 3.149 1.874 -1.1174 0.0303 -0.5379 11929TIP3 H292362 1.773 3.215 1.832 -0.0176 -0.1620 2.2974 11930TIP3 OH292363 7.186 5.403 3.699 -0.0407 -0.2446 0.4020 11930TIP3 H192364 7.241 5.407 3.778 -0.5709 0.2226 0.7554 11930TIP3 H292365 7.133 5.324 3.710 1.6810 -1.6306 -0.7128 11931TIP3 OH292366 9.849 10.685 9.033 0.1864 0.1686 -0.0206 11931TIP3 H192367 9.767 10.636 9.021 0.7741 -1.1948 1.2919 11931TIP3 H292368 9.899 10.667 8.953 0.6311 -1.9382 0.6645 11932TIP3 OH292369 6.505 9.227 9.595 0.1848 0.1953 -0.2842 11932TIP3 H192370 6.470 9.151 9.643 1.5215 -0.3321 -0.0819 11932TIP3 H292371 6.447 9.237 9.520 -0.8388 -0.1566 0.4421 11933TIP3 OH292372 10.254 5.349 11.813 0.4816 -0.1254 0.6059 11933TIP3 H192373 10.196 5.412 11.772 -1.3076 -1.9914 0.0998 11933TIP3 H292374 10.311 5.319 11.743 1.4900 1.0108 0.8952 11934TIP3 OH292375 7.992 11.560 13.158 -0.4590 -0.0499 -0.1068 11934TIP3 H192376 7.991 11.467 13.178 2.5914 -0.0493 0.4805 11934TIP3 H292377 8.073 11.593 13.197 -1.3589 2.8505 -0.3940 11935TIP3 OH292378 10.460 7.903 10.253 -0.1169 0.0547 -0.3470 11935TIP3 H192379 10.376 7.894 10.208 -1.7598 -2.1788 2.8546 11935TIP3 H292380 10.458 7.991 10.290 -1.1578 -0.0695 -0.0878 11936TIP3 OH292381 9.466 10.814 12.523 0.1151 -0.1831 0.0291 11936TIP3 H192382 9.432 10.731 12.489 -1.6185 0.9057 -1.1029 11936TIP3 H292383 9.551 10.792 12.561 -1.0638 -2.7897 1.4096 11937TIP3 OH292384 9.105 9.161 0.667 0.9754 -0.3185 -0.1852 11937TIP3 H192385 9.077 9.252 0.661 -0.1865 -0.7342 -1.7282 11937TIP3 H292386 9.033 9.111 0.629 2.2813 -1.7615 -0.8727 11938TIP3 OH292387 8.962 8.782 0.150 0.0659 -0.0368 0.0342 11938TIP3 H192388 8.977 8.692 0.121 -0.7964 -0.0846 -0.3096 11938TIP3 H292389 8.873 8.802 0.119 -0.4076 0.3404 1.5711 11939TIP3 OH292390 1.244 6.468 12.641 -0.0187 -0.1605 0.0954 11939TIP3 H192391 1.255 6.560 12.662 -0.4356 0.3829 -1.8873 11939TIP3 H292392 1.320 6.425 12.681 -1.4197 0.4829 3.7795 11940TIP3 OH292393 3.730 9.665 0.484 -0.4659 -0.1128 0.3586 11940TIP3 H192394 3.809 9.635 0.439 -1.0633 0.9972 -1.5232 11940TIP3 H292395 3.762 9.730 0.547 0.1558 0.1546 -0.2167 11941TIP3 OH292396 7.377 0.386 0.856 -0.6095 0.7430 -0.2262 11941TIP3 H192397 7.437 0.316 0.883 -2.6774 -0.7257 0.8230 11941TIP3 H292398 7.433 0.449 0.810 2.1125 0.4962 2.4545 11942TIP3 OH292399 8.847 9.687 11.547 -0.0334 0.1220 -0.5922 11942TIP3 H192400 8.831 9.759 11.486 1.6691 0.4644 -0.7033 11942TIP3 H292401 8.828 9.608 11.497 -0.4130 0.4569 -0.9801 11943TIP3 OH292402 9.265 0.083 2.638 0.2003 0.0929 0.2209 11943TIP3 H192403 9.176 0.055 2.656 0.5034 0.3301 2.3813 11943TIP3 H292404 9.255 0.154 2.574 -1.1856 0.2620 0.5833 11944TIP3 OH292405 11.244 11.597 0.486 0.5772 0.0168 -0.3979 11944TIP3 H192406 11.214 11.586 0.396 -1.5376 1.5867 0.0479 11944TIP3 H292407 11.200 11.527 0.535 0.2230 0.3371 -0.2630 11945TIP3 OH292408 1.552 8.917 2.708 0.1529 0.3526 0.0918 11945TIP3 H192409 1.579 8.832 2.673 0.7771 0.2217 0.8469 11945TIP3 H292410 1.560 8.907 2.803 0.6154 1.3764 0.1750 11946TIP3 OH292411 10.361 11.546 2.237 -0.1267 -0.1600 -0.3090 11946TIP3 H192412 10.417 11.496 2.178 0.8627 0.1435 0.3678 11946TIP3 H292413 10.355 11.493 2.316 -0.5034 -0.0107 -0.2323 11947TIP3 OH292414 6.906 10.840 3.907 -0.5105 -0.2163 0.0999 11947TIP3 H192415 6.897 10.747 3.888 -0.5721 0.2553 -2.6316 11947TIP3 H292416 6.821 10.866 3.943 -1.2156 -0.8613 -1.0294 11948TIP3 OH292417 1.142 7.531 2.642 -0.0685 -0.2475 0.1146 11948TIP3 H192418 1.077 7.556 2.577 -1.2260 -1.0640 0.9149 11948TIP3 H292419 1.151 7.609 2.698 0.9714 0.4740 -0.9993 11949TIP3 OH292420 7.470 2.140 10.537 -0.0293 0.6944 0.3933 11949TIP3 H192421 7.443 2.082 10.609 2.4083 -0.5085 0.4115 11949TIP3 H292422 7.449 2.091 10.458 -0.2533 0.8796 0.3358 11950TIP3 OH292423 5.749 11.120 4.116 0.3302 0.0258 -0.1926 11950TIP3 H192424 5.798 11.040 4.099 0.5420 0.1352 -0.1042 11950TIP3 H292425 5.794 11.187 4.063 -1.9620 -0.5794 -3.1802 11951TIP3 OH292426 9.459 2.993 12.397 -0.0987 0.2340 -0.2256 11951TIP3 H192427 9.438 2.922 12.458 0.3226 0.3927 0.1096 11951TIP3 H292428 9.442 2.956 12.311 -1.3128 0.2080 0.0036 11952TIP3 OH292429 9.306 0.389 8.400 -0.2718 0.0326 -0.0024 11952TIP3 H192430 9.277 0.299 8.383 -0.7863 -0.0058 0.9846 11952TIP3 H292431 9.228 0.433 8.435 0.1562 0.6713 0.1664 11953TIP3 OH292432 9.341 0.167 9.798 -0.0359 -0.0278 -0.7005 11953TIP3 H192433 9.388 0.248 9.776 -0.9417 0.9302 0.7809 11953TIP3 H292434 9.406 0.098 9.784 1.7098 1.2190 0.8422 11954TIP3 OH292435 0.080 10.470 9.449 -0.2424 -0.0334 0.0503 11954TIP3 H192436 0.159 10.506 9.490 -0.5282 -0.5857 1.1132 11954TIP3 H292437 0.051 10.402 9.508 -0.8266 -0.6926 -0.9634 11955TIP3 OH292438 2.987 2.856 2.430 0.3544 0.2351 -0.3836 11955TIP3 H192439 2.953 2.869 2.518 -0.9706 0.6699 -0.9408 11955TIP3 H292440 3.002 2.762 2.424 -0.1572 0.1192 0.0939 11956TIP3 OH292441 10.944 10.747 3.929 -0.1357 0.3712 -0.6479 11956TIP3 H192442 10.977 10.759 3.840 0.9635 0.6623 -0.2149 11956TIP3 H292443 11.022 10.743 3.984 -0.8090 0.7027 0.3731 11957TIP3 OH292444 1.459 11.088 2.534 -0.1434 0.0628 -0.1736 11957TIP3 H192445 1.486 11.003 2.570 -0.3802 0.1273 0.1639 11957TIP3 H292446 1.537 11.143 2.542 -0.4341 0.3347 1.0623 11958TIP3 OH292447 2.206 1.960 2.805 -0.1566 0.2345 0.3247 11958TIP3 H192448 2.133 1.950 2.866 -0.7489 1.7356 -0.0816 11958TIP3 H292449 2.283 1.939 2.857 -0.5994 1.8971 1.7859 11959TIP3 OH292450 0.271 8.681 0.625 0.2802 -0.3437 0.6163 11959TIP3 H192451 0.262 8.660 0.718 1.5189 -2.9775 0.2335 11959TIP3 H292452 0.354 8.641 0.599 0.0412 0.4615 -1.6136 11960TIP3 OH292453 2.347 3.380 1.769 -0.7283 0.3111 0.0816 11960TIP3 H192454 2.373 3.376 1.861 -0.4450 0.5346 0.0132 11960TIP3 H292455 2.251 3.386 1.772 -0.6787 1.0961 0.3918 11961TIP3 OH292456 0.934 4.476 10.576 -0.1179 -0.2810 0.0654 11961TIP3 H192457 0.917 4.445 10.487 -1.6718 0.0071 0.2369 11961TIP3 H292458 1.024 4.449 10.594 -0.3525 -1.8920 -0.9594 11962TIP3 OH292459 6.330 9.094 8.873 -0.0847 -0.3040 0.4307 11962TIP3 H192460 6.276 9.041 8.816 1.6034 -0.8014 -0.7856 11962TIP3 H292461 6.332 9.181 8.832 -2.8782 0.8735 2.4374 11963TIP3 OH292462 2.938 10.263 11.385 -0.2240 0.5906 -0.0037 11963TIP3 H192463 3.012 10.315 11.416 -1.9502 2.1844 1.6748 11963TIP3 H292464 2.978 10.183 11.350 2.2937 1.5790 0.4165 11964TIP3 OH292465 11.251 10.505 1.017 -0.3291 0.1091 -0.3517 11964TIP3 H192466 11.281 10.526 0.928 0.8340 -1.4113 -0.3629 11964TIP3 H292467 11.167 10.461 1.005 -1.3659 2.0241 -0.5036 11965TIP3 OH292468 5.314 6.941 0.465 0.3585 -0.1194 -0.4321 11965TIP3 H192469 5.266 6.863 0.491 1.5746 -0.2577 1.6399 11965TIP3 H292470 5.311 6.998 0.541 2.8568 0.1282 -0.4229 11966TIP3 OH292471 8.405 4.935 2.568 -0.3854 -0.1953 -0.0472 11966TIP3 H192472 8.452 4.867 2.520 -0.1545 -1.0224 1.2717 11966TIP3 H292473 8.313 4.921 2.545 -0.2390 -0.2711 -0.5962 11967TIP3 OH292474 6.206 9.243 4.720 -0.6302 -0.4837 0.2158 11967TIP3 H192475 6.215 9.189 4.799 -0.4980 0.5442 0.9249 11967TIP3 H292476 6.112 9.260 4.713 -0.4719 0.8648 1.1607 11968TIP3 OH292477 11.149 0.086 1.124 -0.3711 0.1905 -0.6475 11968TIP3 H192478 11.175 0.077 1.216 -1.9796 -0.6923 -0.2427 11968TIP3 H292479 11.222 0.047 1.075 0.9949 1.6340 0.1527 11969TIP3 OH292480 10.392 3.787 2.747 0.3502 -0.0744 0.5120 11969TIP3 H192481 10.344 3.862 2.714 1.6146 0.1823 -0.8474 11969TIP3 H292482 10.399 3.728 2.671 0.0574 -1.2132 1.3451 11970TIP3 OH292483 7.963 9.992 9.573 -0.2395 0.1525 -0.0648 11970TIP3 H192484 8.004 9.908 9.591 -1.9684 -0.3378 2.0878 11970TIP3 H292485 7.974 10.041 9.655 -0.7920 1.3551 -0.6834 11971TIP3 OH292486 4.869 1.104 11.463 0.5768 0.3516 -0.6410 11971TIP3 H192487 4.802 1.101 11.532 -0.3227 -0.7639 -1.5030 11971TIP3 H292488 4.927 1.175 11.488 -0.7530 1.1451 0.3256 11972TIP3 OH292489 7.911 8.812 3.930 0.2854 0.1598 0.5927 11972TIP3 H192490 7.998 8.790 3.896 0.2626 0.2322 0.4889 11972TIP3 H292491 7.852 8.748 3.890 0.2031 0.4676 0.2120 11973TIP3 OH292492 10.680 2.496 2.971 0.2176 0.3446 -0.4542 11973TIP3 H192493 10.734 2.514 2.893 -0.0550 0.2845 -0.6595 11973TIP3 H292494 10.722 2.420 3.011 0.8706 0.9037 -0.0592 11974TIP3 OH292495 0.682 10.668 11.350 -0.7436 0.4359 -0.3415 11974TIP3 H192496 0.669 10.703 11.262 0.7104 1.3814 -0.2151 11974TIP3 H292497 0.654 10.577 11.344 0.0813 0.2609 -2.0031 11975TIP3 OH292498 7.068 1.797 3.996 -0.3481 1.0307 -0.4740 11975TIP3 H192499 7.144 1.833 4.041 -0.7852 1.8636 -0.3944 11975TIP3 H292500 7.045 1.719 4.047 -0.1368 1.3210 0.0742 11976TIP3 OH292501 8.448 5.710 9.037 0.5083 -0.1578 -0.9663 11976TIP3 H192502 8.502 5.780 9.072 -0.1853 0.2897 -0.7682 11976TIP3 H292503 8.510 5.640 9.016 1.1600 0.3519 -0.7769 11977TIP3 OH292504 1.482 10.402 11.003 -0.0703 0.0982 -0.1998 11977TIP3 H192505 1.421 10.329 10.993 -0.7084 0.6475 -0.3856 11977TIP3 H292506 1.568 10.361 11.002 -0.3080 -0.4608 -2.3883 11978TIP3 OH292507 0.890 6.108 1.604 0.0606 0.0031 -0.3477 11978TIP3 H192508 0.834 6.176 1.565 -0.2281 0.1390 0.2853 11978TIP3 H292509 0.970 6.155 1.629 -0.0986 0.0908 -0.0010 11979TIP3 OH292510 6.896 5.244 11.420 -0.7691 0.1113 0.0799 11979TIP3 H192511 6.830 5.313 11.416 -1.4354 -0.5538 -1.8222 11979TIP3 H292512 6.846 5.163 11.406 0.0919 -0.7147 1.5143 11980TIP3 OH292513 7.289 11.270 9.681 0.2538 -0.0322 -0.2218 11980TIP3 H192514 7.220 11.319 9.727 0.4773 1.5099 -1.4561 11980TIP3 H292515 7.253 11.182 9.672 -0.2865 -0.0717 1.8187 11981TIP3 OH292516 10.639 8.272 0.583 0.0455 0.1265 0.1080 11981TIP3 H192517 10.549 8.291 0.556 -1.0261 -2.5420 1.3530 11981TIP3 H292518 10.687 8.259 0.501 -1.1927 -0.2639 -0.5827 11982TIP3 OH292519 2.998 5.609 2.567 -0.2247 -0.0516 0.4321 11982TIP3 H192520 3.076 5.655 2.536 0.3335 -1.0576 0.3167 11982TIP3 H292521 2.995 5.529 2.515 -0.9772 -0.3211 0.8792 11983TIP3 OH292522 0.344 5.212 3.322 -0.1120 -0.0739 0.4309 11983TIP3 H192523 0.336 5.211 3.227 3.0452 -0.7601 0.0458 11983TIP3 H292524 0.299 5.134 3.352 -1.0694 0.1107 -0.4881 11984TIP3 OH292525 6.039 7.294 12.643 -0.4794 0.8428 0.8032 11984TIP3 H192526 5.946 7.317 12.641 -0.3755 1.2266 -0.2097 11984TIP3 H292527 6.085 7.377 12.636 -0.0581 0.6118 0.7814 11985TIP3 OH292528 9.132 4.026 1.424 0.2575 -0.3060 -0.1936 11985TIP3 H192529 9.152 4.104 1.373 -1.6469 1.2399 1.2441 11985TIP3 H292530 9.190 4.031 1.500 1.0576 -1.0383 -0.7397 11986TIP3 OH292531 3.387 10.363 0.622 -0.3367 0.4397 0.0968 11986TIP3 H192532 3.380 10.420 0.699 1.2017 1.8102 -0.7341 11986TIP3 H292533 3.477 10.329 0.626 -0.9394 -1.2858 0.0813 11987TIP3 OH292534 6.131 3.322 9.847 -0.8166 -0.6536 0.2823 11987TIP3 H192535 6.198 3.266 9.886 -1.4238 0.2716 2.7773 11987TIP3 H292536 6.066 3.261 9.813 1.6924 -1.6592 -3.3885 11988TIP3 OH292537 0.308 10.453 9.653 -0.6164 0.3914 0.0999 11988TIP3 H192538 0.238 10.454 9.718 -2.1025 -0.1021 -1.4168 11988TIP3 H292539 0.383 10.490 9.699 -1.8510 0.9647 1.7920 11989TIP3 OH292540 2.343 3.367 10.210 -0.9440 -0.1845 -0.0057 11989TIP3 H192541 2.345 3.398 10.300 1.8957 -0.9484 0.2947 11989TIP3 H292542 2.339 3.272 10.217 -4.1788 -0.2142 -0.8298 11990TIP3 OH292543 2.610 9.524 1.810 -0.5086 0.2691 0.1452 11990TIP3 H192544 2.538 9.503 1.750 0.0425 0.4489 -0.6014 11990TIP3 H292545 2.657 9.595 1.766 -0.0527 0.3539 0.7665 11991TIP3 OH292546 0.779 3.379 10.678 -0.1526 0.3414 -0.2069 11991TIP3 H192547 0.818 3.294 10.656 1.2320 0.6894 0.7912 11991TIP3 H292548 0.701 3.356 10.728 -0.3989 -0.3488 -0.8743 11992TIP3 OH292549 5.872 7.066 8.422 -0.4831 -0.4141 -0.6138 11992TIP3 H192550 5.851 7.060 8.515 -0.2886 -0.1049 -0.5477 11992TIP3 H292551 5.911 7.153 8.412 0.7080 -0.9551 -0.7404 11993TIP3 OH292552 11.257 9.248 12.152 -0.3321 -0.2288 -0.5989 11993TIP3 H192553 11.289 9.161 12.177 -0.8941 -0.0973 0.6280 11993TIP3 H292554 11.281 9.305 12.225 -1.2777 0.3435 -0.7126 11994TIP3 OH292555 3.218 6.942 1.049 -0.2464 -0.3432 0.4104 11994TIP3 H192556 3.217 6.847 1.059 -0.3376 -0.2760 1.1063 11994TIP3 H292557 3.158 6.974 1.117 -1.6211 0.1275 -0.9587 11995TIP3 OH292558 4.196 6.892 0.678 0.1177 -0.2661 -0.1006 11995TIP3 H192559 4.107 6.905 0.711 -0.4240 -0.5198 -1.4050 11995TIP3 H292560 4.246 6.861 0.754 -0.8816 -0.0443 0.6607 11996TIP3 OH292561 8.026 9.668 2.672 0.3996 0.0931 -0.2238 11996TIP3 H192562 8.069 9.732 2.730 -0.8839 2.1989 -1.4492 11996TIP3 H292563 7.943 9.649 2.715 0.6239 -0.5044 -0.0441 11997TIP3 OH292564 5.648 4.149 8.970 -0.7676 -0.5439 -0.0067 11997TIP3 H192565 5.626 4.091 8.897 1.0691 -2.6278 0.9811 11997TIP3 H292566 5.735 4.182 8.949 -0.5202 -0.5950 0.8900 11998TIP3 OH292567 7.810 7.306 3.815 0.0668 -0.0509 -0.4950 11998TIP3 H192568 7.828 7.230 3.760 0.4017 0.1166 -0.6179 11998TIP3 H292569 7.729 7.283 3.861 -0.8465 0.2539 -1.8897 11999TIP3 OH292570 1.635 4.717 0.280 0.3770 -0.4931 -0.0577 11999TIP3 H192571 1.541 4.696 0.278 0.6629 -1.8734 0.0260 11999TIP3 H292572 1.661 4.715 0.188 0.0678 1.2328 -0.2089 12000TIP3 OH292573 2.930 2.965 3.128 -0.4711 -0.2515 -0.2363 12000TIP3 H192574 2.849 2.915 3.112 -1.0640 -0.7007 3.1962 12000TIP3 H292575 2.899 3.049 3.163 0.4465 -0.6415 1.6632 12001TIP3 OH292576 9.129 4.456 9.910 0.1574 0.5118 0.0610 12001TIP3 H192577 9.188 4.513 9.959 2.1986 -0.3172 -1.3046 12001TIP3 H292578 9.172 4.444 9.826 -1.8727 -0.3584 -0.9126 12002TIP3 OH292579 0.836 2.361 13.086 -0.2590 0.0492 -0.0036 12002TIP3 H192580 0.801 2.352 13.175 -0.2507 2.4811 0.3228 12002TIP3 H292581 0.930 2.345 13.096 -0.2982 0.0360 0.3875 12003TIP3 OH292582 11.731 10.948 11.447 -0.3519 0.3779 0.3907 12003TIP3 H192583 11.765 10.991 11.368 -0.6120 0.9716 0.5932 12003TIP3 H292584 11.733 11.017 11.514 5.4470 -1.3995 2.6538 12004TIP3 OH292585 8.026 1.463 11.378 0.2047 0.1198 -0.6551 12004TIP3 H192586 7.969 1.394 11.345 -0.1310 0.2889 -0.4293 12004TIP3 H292587 8.068 1.423 11.455 1.0000 -0.2790 -1.2877 12005TIP3 OH292588 6.193 7.128 11.852 0.6669 0.6948 0.0678 12005TIP3 H192589 6.222 7.119 11.943 0.9595 0.8390 -0.0086 12005TIP3 H292590 6.195 7.223 11.836 1.6330 0.6092 -0.4068 12006TIP3 OH292591 9.064 2.043 9.114 -0.1147 -0.1568 -0.1787 12006TIP3 H192592 9.124 2.070 9.045 -2.9353 0.4102 -2.6249 12006TIP3 H292593 9.017 1.969 9.077 -1.2378 -0.2975 1.4253 12007TIP3 OH292594 10.172 0.561 2.608 -0.5294 0.2774 0.5430 12007TIP3 H192595 10.133 0.623 2.547 -1.8014 -0.9094 0.0936 12007TIP3 H292596 10.098 0.520 2.652 0.3219 -0.0008 1.7841 12008TIP3 OH292597 8.480 1.754 0.635 0.4408 -0.8045 -0.1311 12008TIP3 H192598 8.492 1.844 0.664 2.9683 -1.2052 0.3404 12008TIP3 H292599 8.554 1.737 0.577 0.6652 -2.8974 0.6604 12009TIP3 OH292600 6.746 2.836 0.190 0.8637 -0.2340 -0.0537 12009TIP3 H192601 6.673 2.782 0.219 0.9171 0.6633 1.8840 12009TIP3 H292602 6.807 2.836 0.264 0.1875 3.6077 0.7181 12010TIP3 OH292603 9.805 5.904 9.653 0.1810 -0.3180 0.5044 12010TIP3 H192604 9.829 5.825 9.700 -0.9333 -0.5946 0.6366 12010TIP3 H292605 9.801 5.878 9.561 0.2755 -0.3027 0.4966 12011TIP3 OH292606 7.850 1.635 11.688 0.3182 0.2432 -0.1399 12011TIP3 H192607 7.920 1.577 11.717 0.8052 0.4625 -0.8680 12011TIP3 H292608 7.773 1.579 11.684 1.2408 -0.9724 -3.1017 12012TIP3 OH292609 9.357 10.132 9.744 -0.3340 -0.2503 -0.1259 12012TIP3 H192610 9.272 10.143 9.702 0.0820 1.2744 -0.6511 12012TIP3 H292611 9.361 10.203 9.808 0.4417 -0.4676 0.0773 12013TIP3 OH292612 5.249 3.143 10.296 0.0226 0.6686 0.7533 12013TIP3 H192613 5.342 3.151 10.275 -0.4408 0.7429 -1.5567 12013TIP3 H292614 5.214 3.231 10.285 -0.5403 0.3911 0.2624 12014TIP3 OH292615 4.247 2.461 10.967 0.5154 -0.3332 0.1634 12014TIP3 H192616 4.174 2.457 11.029 -1.1142 -0.9421 -1.7066 12014TIP3 H292617 4.257 2.555 10.948 -1.3151 -0.3796 -1.2384 12015TIP3 OH292618 3.303 5.934 10.160 0.2297 -0.2710 -0.0700 12015TIP3 H192619 3.231 5.957 10.101 0.1505 -1.1354 -0.3205 12015TIP3 H292620 3.382 5.959 10.112 0.1028 0.7604 0.2426 12016TIP3 OH292621 1.017 10.507 1.863 -0.1434 -0.1528 -0.2874 12016TIP3 H192622 0.997 10.419 1.831 0.7351 -0.1498 -0.8509 12016TIP3 H292623 0.972 10.566 1.802 -2.8794 -0.1974 1.5125 12017TIP3 OH292624 11.452 4.398 10.015 -0.0598 -0.2832 -0.2814 12017TIP3 H192625 11.492 4.327 10.066 -0.5355 -1.1465 -1.0741 12017TIP3 H292626 11.404 4.353 9.945 -4.3122 0.4930 1.8060 12018TIP3 OH292627 0.348 5.338 12.066 -0.4068 0.5380 0.0909 12018TIP3 H192628 0.326 5.247 12.086 1.4724 -0.2027 -0.9724 12018TIP3 H292629 0.314 5.352 11.978 -1.0915 1.0366 0.4231 12019TIP3 OH292630 2.601 3.473 0.417 -0.2976 0.1922 -0.4388 12019TIP3 H192631 2.627 3.546 0.361 0.5096 -0.3923 -0.8465 12019TIP3 H292632 2.682 3.423 0.430 -1.1675 -1.6404 -1.6379 12020TIP3 OH292633 4.837 6.285 3.309 -0.2027 0.3094 0.1845 12020TIP3 H192634 4.868 6.201 3.274 -0.4859 0.7566 -1.2081 12020TIP3 H292635 4.917 6.336 3.321 -0.0635 -0.0089 0.6463 12021TIP3 OH292636 11.072 0.670 1.499 -0.1497 0.0970 0.1598 12021TIP3 H192637 11.115 0.635 1.577 -0.3178 0.1159 0.2614 12021TIP3 H292638 11.013 0.738 1.532 -1.4318 -0.9856 0.2037 12022TIP3 OH292639 10.744 0.466 1.827 -0.2736 -0.1634 -0.4629 12022TIP3 H192640 10.651 0.473 1.807 -0.8093 -0.6405 1.6327 12022TIP3 H292641 10.756 0.375 1.855 0.4910 0.2968 0.7648 12023TIP3 OH292642 1.562 9.980 9.750 0.1105 -0.0306 0.1761 12023TIP3 H192643 1.469 10.003 9.752 0.2821 0.9376 -1.4123 12023TIP3 H292644 1.608 10.061 9.772 0.6397 0.6955 -3.0444 12024TIP3 OH292645 11.642 4.315 8.953 -0.2637 -0.8586 -0.3979 12024TIP3 H192646 11.607 4.369 8.883 0.2332 -1.5309 -1.1866 12024TIP3 H292647 11.634 4.369 9.032 -0.0124 0.2449 -1.1137 12025TIP3 OH292648 6.016 7.632 0.362 -0.0470 0.0400 -0.2826 12025TIP3 H192649 6.040 7.576 0.289 1.3068 1.6393 -1.1428 12025TIP3 H292650 5.939 7.680 0.332 -0.1143 -0.0552 -0.2607 12026TIP3 OH292651 0.413 7.153 0.498 -0.1207 0.3147 0.1161 12026TIP3 H192652 0.374 7.087 0.555 -0.0491 0.0103 -0.1844 12026TIP3 H292653 0.494 7.178 0.542 0.1591 -0.2462 -0.0666 12027TIP3 OH292654 0.918 5.713 2.040 -0.4994 0.6369 0.1802 12027TIP3 H192655 0.850 5.694 1.976 -0.5535 -0.1161 0.4512 12027TIP3 H292656 0.982 5.767 1.992 -0.3015 -0.3170 -0.6518 12028TIP3 OH292657 3.727 8.851 2.442 0.3173 0.1193 0.1684 12028TIP3 H192658 3.798 8.789 2.428 -1.7582 -2.9843 2.0801 12028TIP3 H292659 3.688 8.863 2.356 -0.3132 -2.8073 -0.0590 12029TIP3 OH292660 10.366 11.719 11.199 0.0920 -0.0076 -0.1607 12029TIP3 H192661 10.425 11.648 11.175 -0.0446 -1.0408 2.2720 12029TIP3 H292662 10.360 11.715 11.294 -1.7188 1.8526 -0.1066 12030TIP3 OH292663 9.461 10.674 1.361 -0.0904 0.5387 -0.3153 12030TIP3 H192664 9.517 10.730 1.415 -2.0659 0.4815 1.9284 12030TIP3 H292665 9.486 10.696 1.271 2.8273 1.1812 0.5446 12031TIP3 OH292666 4.648 1.227 0.194 0.5461 -0.4709 0.3653 12031TIP3 H192667 4.735 1.202 0.163 0.0216 -1.2176 -0.5856 12031TIP3 H292668 4.660 1.313 0.232 2.1761 -1.5233 2.4735 12032TIP3 OH292669 2.301 6.951 3.873 0.3973 0.0616 0.1144 12032TIP3 H192670 2.254 7.035 3.880 -0.4457 -0.2833 -0.9885 12032TIP3 H292671 2.374 6.959 3.933 -1.6537 0.2411 2.7947 12033TIP3 OH292672 0.731 7.076 3.181 0.1992 -0.6124 -0.2092 12033TIP3 H192673 0.761 7.135 3.250 0.0744 -2.6246 1.6817 12033TIP3 H292674 0.642 7.051 3.208 0.5679 -2.3065 -0.4495 12034TIP3 OH292675 9.886 1.524 2.989 -0.0427 -0.6716 -0.5494 12034TIP3 H192676 9.873 1.565 2.904 -2.1399 1.4418 0.6592 12034TIP3 H292677 9.960 1.571 3.027 -0.5842 0.0224 -0.3269 12035TIP3 OH292678 6.718 8.758 12.524 -0.2012 0.8159 -0.2831 12035TIP3 H192679 6.690 8.844 12.557 -0.1021 0.8086 -0.1809 12035TIP3 H292680 6.688 8.696 12.590 -0.9448 0.6934 -0.7244 12036TIP3 OH292681 6.377 1.160 3.037 0.3601 -0.1383 -0.0048 12036TIP3 H192682 6.361 1.152 3.131 0.6566 -1.1609 -0.0297 12036TIP3 H292683 6.411 1.075 3.012 0.6117 0.2446 -0.9803 12037TIP3 OH292684 4.604 9.271 0.676 -0.1790 -0.4593 -0.2151 12037TIP3 H192685 4.676 9.297 0.618 1.1310 4.4302 2.9608 12037TIP3 H292686 4.525 9.305 0.633 -0.2743 -2.7445 -2.0389 12038TIP3 OH292687 3.509 7.316 12.940 0.5121 -0.3113 0.1916 12038TIP3 H192688 3.464 7.271 13.011 0.9357 0.0990 0.7223 12038TIP3 H292689 3.582 7.258 12.917 1.4164 0.3552 1.2791 12039TIP3 OH292690 11.571 3.908 11.390 -0.7161 0.3639 0.5161 12039TIP3 H192691 11.651 3.938 11.347 0.1622 -0.7787 1.2858 12039TIP3 H292692 11.591 3.819 11.419 -2.3215 0.0021 0.6111 12040TIP3 OH292693 6.762 7.242 3.974 0.0646 -0.2486 -0.1904 12040TIP3 H192694 6.803 7.238 3.888 -1.4907 -0.0167 -0.9781 12040TIP3 H292695 6.722 7.156 3.985 -2.1904 0.6327 -1.0088 12041TIP3 OH292696 9.373 9.406 12.164 -0.0737 0.0053 0.6409 12041TIP3 H192697 9.279 9.407 12.144 0.3187 0.4977 -1.3871 12041TIP3 H292698 9.382 9.464 12.240 -0.9098 4.0807 -2.0431 12042TIP3 OH292699 6.003 8.136 10.453 0.3373 -0.1009 -0.6809 12042TIP3 H192700 5.990 8.060 10.397 1.0125 0.4111 -1.5723 12042TIP3 H292701 5.925 8.140 10.507 -0.9260 0.0587 -2.4274 12043TIP3 OH292702 6.291 4.452 0.152 -0.2504 0.8616 -0.2261 12043TIP3 H192703 6.363 4.418 0.205 -0.6100 -0.3664 -0.5028 12043TIP3 H292704 6.254 4.375 0.108 -0.8460 1.6598 -1.1788 12044TIP3 OH292705 9.827 4.168 2.340 -0.0771 0.0406 0.2985 12044TIP3 H192706 9.885 4.245 2.337 0.5502 -0.3382 1.7024 12044TIP3 H292707 9.869 4.105 2.281 0.0684 0.3385 0.0776 12045TIP3 OH292708 0.180 10.412 12.249 -0.4784 0.0295 -0.4239 12045TIP3 H192709 0.198 10.319 12.233 0.4038 0.0624 0.3071 12045TIP3 H292710 0.090 10.413 12.280 -1.0252 -0.4053 -1.8827 12046TIP3 OH292711 5.613 5.222 3.014 0.2307 0.3377 -0.0945 12046TIP3 H192712 5.550 5.289 3.040 -1.2819 -1.3302 0.7484 12046TIP3 H292713 5.690 5.271 2.985 -0.6720 2.4118 0.8422 12047TIP3 OH292714 1.548 11.453 11.371 0.5031 -0.0144 -0.0803 12047TIP3 H192715 1.629 11.403 11.358 0.7852 0.0491 1.2303 12047TIP3 H292716 1.528 11.441 11.464 -0.1866 1.1837 -0.0593 12048TIP3 OH292717 5.335 3.427 9.565 1.0704 -0.2659 0.4121 12048TIP3 H192718 5.400 3.360 9.588 0.4055 -0.6483 1.2561 12048TIP3 H292719 5.322 3.476 9.647 1.3291 0.7173 -0.1169 12049TIP3 OH292720 1.785 8.822 11.980 0.0816 0.1431 -0.2452 12049TIP3 H192721 1.850 8.751 11.973 -0.3243 -0.2046 -0.5066 12049TIP3 H292722 1.820 8.892 11.926 0.9313 0.4930 0.7112 12050TIP3 OH292723 0.093 8.765 8.864 -0.1269 -0.8554 -0.4794 12050TIP3 H192724 0.018 8.818 8.836 0.9562 0.9849 -0.0640 12050TIP3 H292725 0.162 8.786 8.802 0.3728 -1.7220 -0.2280 12051TIP3 OH292726 9.108 7.732 11.515 -0.1094 -0.1181 -0.2246 12051TIP3 H192727 9.184 7.682 11.488 0.2327 1.1116 -1.6561 12051TIP3 H292728 9.111 7.731 11.611 0.8508 -1.3277 -0.2515 12052TIP3 OH292729 11.424 0.667 4.505 0.3714 0.5222 -0.1019 12052TIP3 H192730 11.381 0.711 4.578 -1.6943 -1.0884 -0.2636 12052TIP3 H292731 11.474 0.596 4.545 0.0985 0.2902 -0.1726 12053TIP3 OH292732 6.771 9.884 9.129 0.1378 -0.2106 -0.6159 12053TIP3 H192733 6.733 9.925 9.206 -0.0450 0.6306 -1.1447 12053TIP3 H292734 6.859 9.857 9.156 1.0394 2.3151 -0.7978 12054TIP3 OH292735 11.046 9.396 8.195 -0.4074 0.3245 -0.0168 12054TIP3 H192736 10.976 9.365 8.138 -0.9253 -0.2630 0.9230 12054TIP3 H292737 11.122 9.344 8.171 -0.5950 0.1460 -0.2267 12055TIP3 OH292738 9.593 10.165 9.060 0.0647 -0.4661 0.5739 12055TIP3 H192739 9.675 10.166 9.011 0.5604 -2.9684 1.1866 12055TIP3 H292740 9.527 10.138 8.996 0.6409 -3.3195 1.0428 12056TIP3 OH292741 7.865 5.664 10.791 0.0417 -0.6799 -0.4120 12056TIP3 H192742 7.826 5.582 10.823 -1.3001 -0.0582 -0.3803 12056TIP3 H292743 7.800 5.697 10.728 -0.8111 1.7510 1.5792 12057TIP3 OH292744 11.677 0.790 11.690 0.0233 -0.3097 0.0836 12057TIP3 H192745 11.760 0.770 11.734 0.1103 -2.2038 -0.8218 12057TIP3 H292746 11.610 0.757 11.749 -0.0405 0.2669 0.3370 12058TIP3 OH292747 2.181 11.327 4.492 0.1459 -0.2890 -0.0179 12058TIP3 H192748 2.101 11.347 4.443 0.5337 0.8061 -0.2573 12058TIP3 H292749 2.154 11.269 4.562 -0.7572 -0.3890 -0.4405 12059TIP3 OH292750 9.820 8.741 3.523 -0.3745 0.1940 0.2635 12059TIP3 H192751 9.878 8.804 3.567 -0.7187 0.4601 0.3431 12059TIP3 H292752 9.756 8.796 3.478 -0.5260 -0.1000 0.1218 12060TIP3 OH292753 4.196 1.534 12.714 0.6495 0.2712 -0.3109 12060TIP3 H192754 4.219 1.445 12.689 -0.6057 -0.3640 0.6445 12060TIP3 H292755 4.269 1.588 12.684 1.1854 -1.0004 -1.3811 12061TIP3 OH292756 0.197 10.163 10.290 0.2785 0.7025 0.3829 12061TIP3 H192757 0.257 10.139 10.219 0.0223 0.9900 0.0621 12061TIP3 H292758 0.248 10.151 10.370 0.1835 -0.8344 0.2422 12062TIP3 OH292759 9.011 3.415 11.304 0.1388 -0.4424 -0.3733 12062TIP3 H192760 9.048 3.350 11.364 1.9238 0.8122 -0.0273 12062TIP3 H292761 9.084 3.439 11.247 -0.7996 0.4069 -1.2491 12063TIP3 OH292762 10.295 2.680 10.844 -0.5500 0.3282 -0.3777 12063TIP3 H192763 10.227 2.652 10.905 -0.1323 -0.1997 -0.1436 12063TIP3 H292764 10.308 2.773 10.863 -0.7470 0.2754 0.0274 12064TIP3 OH292765 8.737 4.468 2.224 -0.5331 -0.0986 -0.7480 12064TIP3 H192766 8.718 4.423 2.142 0.9485 -1.9001 -0.1714 12064TIP3 H292767 8.812 4.420 2.261 -1.4603 0.3227 1.8873 12065TIP3 OH292768 7.324 8.949 12.686 -0.0897 -0.4354 0.5946 12065TIP3 H192769 7.401 8.936 12.741 0.6846 -0.4816 -0.4622 12065TIP3 H292770 7.359 8.965 12.598 -1.2777 -0.0940 0.1539 12066TIP3 OH292771 9.076 0.763 0.273 -0.0416 -1.1471 -1.1691 12066TIP3 H192772 9.164 0.740 0.244 0.3500 0.3429 -1.2312 12066TIP3 H292773 9.039 0.813 0.200 0.0306 0.4714 -0.1576 12067TIP3 OH292774 6.430 8.158 3.407 0.0765 -0.1533 -0.1044 12067TIP3 H192775 6.374 8.223 3.367 -0.4652 -0.4245 0.1979 12067TIP3 H292776 6.414 8.078 3.357 0.6081 -0.0968 -0.3667 12068TIP3 OH292777 6.872 7.539 12.455 -0.4322 0.1051 0.0161 12068TIP3 H192778 6.960 7.577 12.462 -0.0278 -0.9894 1.4910 12068TIP3 H292779 6.827 7.569 12.535 -1.0526 -0.1802 -0.2248 12069TIP3 OH292780 4.714 4.959 3.735 0.0009 0.5472 0.2326 12069TIP3 H192781 4.790 4.906 3.759 0.3684 0.9194 -0.1006 12069TIP3 H292782 4.667 4.906 3.670 0.2515 0.5354 0.0600 12070TIP3 OH292783 0.150 7.820 10.336 -0.0650 0.7735 -0.7243 12070TIP3 H192784 0.134 7.767 10.259 1.0129 0.2446 -0.6002 12070TIP3 H292785 0.240 7.799 10.362 -0.7523 0.1241 1.3087 12071TIP3 OH292786 0.874 4.937 13.118 0.0218 -0.2540 0.6870 12071TIP3 H192787 0.908 4.964 13.203 -1.6499 0.3802 1.2033 12071TIP3 H292788 0.800 4.995 13.102 -0.3288 -1.0335 -0.7325 12072TIP3 OH292789 7.893 8.545 12.674 -0.1236 0.0947 -0.6387 12072TIP3 H192790 7.878 8.504 12.589 -1.9761 -4.1383 1.4362 12072TIP3 H292791 7.988 8.544 12.685 0.0544 -0.6894 -2.0559 12073TIP3 OH292792 7.679 1.127 2.278 -0.1806 0.2623 -0.3381 12073TIP3 H192793 7.693 1.191 2.208 0.8441 0.4369 -0.0016 12073TIP3 H292794 7.685 1.179 2.359 0.3922 -0.2093 -0.0703 12074TIP3 OH292795 2.607 11.013 0.156 0.1089 -0.1583 0.7094 12074TIP3 H192796 2.604 11.105 0.181 0.2393 -0.0171 0.2290 12074TIP3 H292797 2.605 10.965 0.238 0.9291 0.2944 1.0031 12075TIP3 OH292798 10.139 11.607 9.667 -0.2578 0.0776 -0.5459 12075TIP3 H192799 10.203 11.671 9.634 0.1777 -1.0291 -1.9210 12075TIP3 H292800 10.180 11.522 9.652 -1.5595 -0.6147 -0.3138 12076TIP3 OH292801 8.018 11.337 9.317 -0.1480 0.1845 0.1615 12076TIP3 H192802 8.055 11.404 9.375 -1.4729 0.4690 0.7202 12076TIP3 H292803 7.925 11.360 9.310 -0.9636 -2.3141 1.4377 12077TIP3 OH292804 11.616 9.847 3.277 -0.1406 -0.2383 0.2017 12077TIP3 H192805 11.579 9.935 3.288 -0.0977 -0.2285 0.2629 12077TIP3 H292806 11.703 9.862 3.241 0.0556 -0.2343 0.6677 12078TIP3 OH292807 3.846 8.300 3.436 -0.2651 -0.1294 -0.0755 12078TIP3 H192808 3.923 8.273 3.487 -1.6491 -1.9816 1.1509 12078TIP3 H292809 3.874 8.380 3.391 2.1336 -0.3498 0.8853 12079TIP3 OH292810 10.369 6.590 1.647 0.2862 -0.2102 -0.1473 12079TIP3 H192811 10.433 6.630 1.705 -0.8064 0.0051 0.9582 12079TIP3 H292812 10.324 6.663 1.606 0.7782 -0.3590 -0.9661 12080TIP3 OH292813 1.115 6.277 9.928 0.5284 -0.0176 0.0585 12080TIP3 H192814 1.047 6.343 9.941 1.1460 0.9604 -1.3916 12080TIP3 H292815 1.072 6.208 9.879 0.3617 0.1987 -0.1040 12081TIP3 OH292816 8.230 2.037 3.667 -0.0038 0.1312 0.0885 12081TIP3 H192817 8.225 2.091 3.588 0.2767 -0.8063 -0.5922 12081TIP3 H292818 8.316 1.994 3.661 0.5915 1.0354 1.5732 12082TIP3 OH292819 5.415 1.615 11.151 0.4097 -0.2781 0.5508 12082TIP3 H192820 5.392 1.600 11.059 -2.9976 -2.1516 1.5529 12082TIP3 H292821 5.511 1.610 11.153 0.5349 -1.4895 -2.6672 12083TIP3 OH292822 11.380 3.229 10.483 -0.4355 0.2264 -0.6549 12083TIP3 H192823 11.408 3.150 10.437 -0.7015 0.1491 -0.6846 12083TIP3 H292824 11.452 3.291 10.470 -0.0691 -0.1276 -0.3340 12084TIP3 OH292825 10.770 3.931 12.342 0.0276 -0.3232 0.2628 12084TIP3 H192826 10.866 3.930 12.348 0.1777 2.2759 -0.6692 12084TIP3 H292827 10.741 3.923 12.433 1.2128 1.0229 0.7976 12085TIP3 OH292828 3.121 6.220 11.762 0.2703 -0.1325 1.0449 12085TIP3 H192829 3.060 6.281 11.803 -1.5560 -1.9692 1.1706 12085TIP3 H292830 3.208 6.249 11.792 -0.5932 1.7967 1.8341 12086TIP3 OH292831 2.933 0.453 9.551 -0.4830 -0.0263 -0.0045 12086TIP3 H192832 2.860 0.440 9.491 -0.3392 -0.5913 -0.0619 12086TIP3 H292833 2.937 0.372 9.602 -0.6866 0.4904 0.8645 12087TIP3 OH292834 5.113 10.518 12.334 0.1681 0.6620 0.3860 12087TIP3 H192835 5.187 10.479 12.288 -0.2258 1.3978 -0.8992 12087TIP3 H292836 5.125 10.490 12.425 1.0202 -0.7284 -0.1185 12088TIP3 OH292837 1.900 7.908 0.162 -0.0754 0.3349 0.2600 12088TIP3 H192838 1.917 7.886 0.254 2.8419 -1.3158 -0.5535 12088TIP3 H292839 1.923 8.000 0.154 -1.6285 0.8633 1.3983 12089TIP3 OH292840 0.577 7.324 1.750 -0.6986 0.2607 0.0012 12089TIP3 H192841 0.658 7.374 1.759 -1.1300 0.6450 3.4518 12089TIP3 H292842 0.508 7.390 1.748 -1.0542 -0.1181 -0.3201 12090TIP3 OH292843 10.659 7.414 2.434 0.0513 -0.0853 -0.1539 12090TIP3 H192844 10.736 7.434 2.382 0.5011 0.8703 0.8595 12090TIP3 H292845 10.602 7.490 2.423 0.1552 0.1315 0.7463 12091TIP3 OH292846 4.833 8.198 0.450 -0.0129 -0.3207 -0.1798 12091TIP3 H192847 4.765 8.200 0.518 -0.8240 -0.1030 -0.9745 12091TIP3 H292848 4.915 8.196 0.499 -0.4548 2.4787 0.9023 12092TIP3 OH292849 0.524 8.566 8.812 0.2340 0.4145 0.5886 12092TIP3 H192850 0.548 8.657 8.798 -1.5058 1.2644 2.5523 12092TIP3 H292851 0.565 8.542 8.895 2.2544 -1.2742 -0.8039 12093TIP3 OH292852 9.723 6.090 12.139 0.4406 0.7050 0.2826 12093TIP3 H192853 9.776 6.093 12.060 1.9828 3.7714 1.2789 12093TIP3 H292854 9.648 6.146 12.121 -0.0723 0.0965 0.4657 12094TIP3 OH292855 9.236 3.505 11.167 -0.2075 0.0084 0.2576 12094TIP3 H192856 9.196 3.589 11.147 0.0291 -0.0439 -0.4665 12094TIP3 H292857 9.312 3.501 11.109 0.8815 0.1282 1.6247 12095TIP3 OH292858 8.103 3.949 0.119 0.2536 -0.5259 -0.1890 12095TIP3 H192859 8.118 3.861 0.084 -1.4861 -0.6718 -0.6908 12095TIP3 H292860 8.091 3.936 0.213 1.5004 -0.6039 -0.0299 12096TIP3 OH292861 10.745 6.602 0.347 0.7848 0.2923 0.1749 12096TIP3 H192862 10.709 6.678 0.302 -1.5680 -0.2405 0.9933 12096TIP3 H292863 10.691 6.594 0.426 1.6729 -1.6055 0.6372 12097TIP3 OH292864 6.419 6.880 11.737 0.2898 -0.3198 0.6890 12097TIP3 H192865 6.383 6.791 11.745 -0.8432 0.1805 1.4187 12097TIP3 H292866 6.351 6.928 11.690 0.6927 0.2871 0.7192 12098TIP3 OH292867 1.533 6.257 0.595 0.0600 0.5201 0.1320 12098TIP3 H192868 1.477 6.242 0.518 1.0941 0.3951 -0.6144 12098TIP3 H292869 1.472 6.286 0.663 -1.1140 -0.8835 -0.2571 12099TIP3 OH292870 5.795 11.661 0.829 0.0246 -0.0074 -0.1999 12099TIP3 H192871 5.837 11.602 0.892 -1.6294 -0.5679 0.4470 12099TIP3 H292872 5.791 11.745 0.873 1.7975 0.4705 -0.8684 12100TIP3 OH292873 4.889 2.605 0.452 0.1477 0.1663 0.4055 12100TIP3 H192874 4.806 2.567 0.423 -0.6884 1.5755 0.9033 12100TIP3 H292875 4.878 2.621 0.545 0.6696 1.1227 0.3195 12101TIP3 OH292876 1.143 1.150 2.017 -0.3977 -0.4517 -0.3381 12101TIP3 H192877 1.066 1.135 1.962 0.0438 0.7454 -1.3463 12101TIP3 H292878 1.178 1.234 1.986 1.6612 -1.2550 -0.3336 12102TIP3 OH292879 7.450 10.500 3.443 -0.6922 0.3782 -0.4821 12102TIP3 H192880 7.395 10.427 3.413 0.6999 -0.7925 -0.2884 12102TIP3 H292881 7.523 10.458 3.488 0.5717 1.8771 -1.0616 12103TIP3 OH292882 4.415 6.073 3.897 -0.5636 -0.6525 -0.1466 12103TIP3 H192883 4.441 6.140 3.835 -0.7364 0.9320 1.4260 12103TIP3 H292884 4.335 6.107 3.937 -0.1399 -1.3380 1.3529 12104TIP3 OH292885 4.264 9.163 0.909 0.4563 0.2791 0.2701 12104TIP3 H192886 4.287 9.223 0.980 3.0938 0.0867 -0.3384 12104TIP3 H292887 4.226 9.219 0.841 -0.7421 0.6584 1.2218 12105TIP3 OH292888 1.678 9.263 11.781 -0.0435 -0.3487 0.1179 12105TIP3 H192889 1.623 9.185 11.789 1.0190 -1.0335 0.8542 12105TIP3 H292890 1.638 9.326 11.841 0.6439 -1.2607 1.5975 12106TIP3 OH292891 11.045 0.366 0.147 -0.4557 0.6355 0.5355 12106TIP3 H192892 11.102 0.304 0.194 -0.6491 0.5094 0.6060 12106TIP3 H292893 11.038 0.330 0.059 -0.9434 0.3005 0.7039 12107TIP3 OH292894 7.549 0.541 9.533 0.3761 -0.3140 0.1376 12107TIP3 H192895 7.559 0.631 9.565 0.0103 0.0871 -0.8267 12107TIP3 H292896 7.508 0.494 9.605 -0.0021 0.4494 0.4369 12108TIP3 OH292897 5.928 2.154 9.959 -0.2028 0.6934 -0.0740 12108TIP3 H192898 5.925 2.177 10.052 -1.0521 1.0023 -0.1682 12108TIP3 H292899 6.019 2.170 9.933 0.1931 0.0015 0.8433 12109TIP3 OH292900 7.274 9.566 11.983 0.0038 -0.1556 0.0606 12109TIP3 H192901 7.249 9.562 11.891 -2.2285 1.3704 0.5030 12109TIP3 H292902 7.277 9.475 12.012 -0.8442 -0.5915 -1.1594 12110TIP3 OH292903 10.113 3.643 10.364 0.1142 -0.3323 0.2253 12110TIP3 H192904 10.191 3.680 10.324 -0.5216 0.8269 -0.0034 12110TIP3 H292905 10.084 3.576 10.303 0.9727 -0.8422 0.3628 12111TIP3 OH292906 6.115 0.011 11.091 -0.1516 0.5241 0.4297 12111TIP3 H192907 6.160 0.045 11.013 1.0821 -0.9999 0.4215 12111TIP3 H292908 6.023 0.003 11.065 0.4533 -1.3176 -1.4187 12112TIP3 OH292909 7.530 10.309 12.565 -0.0846 1.0622 -0.1887 12112TIP3 H192910 7.463 10.254 12.606 -0.1945 0.9205 -0.5548 12112TIP3 H292911 7.591 10.329 12.636 0.6948 -0.6550 -0.3267 12113TIP3 OH292912 4.303 10.081 0.436 -1.2966 -0.3928 -0.4525 12113TIP3 H192913 4.396 10.057 0.438 -0.4443 2.5549 -0.2338 12113TIP3 H292914 4.295 10.138 0.360 -2.3594 1.3242 0.8816 12114TIP3 OH292915 2.952 0.536 3.441 0.1743 0.3235 -0.4153 12114TIP3 H192916 2.970 0.601 3.373 -1.8602 0.9072 -0.4671 12114TIP3 H292917 2.928 0.588 3.518 -0.9164 -0.3560 -0.2824 12115TIP3 OH292918 0.417 4.528 12.537 -0.1090 -0.8900 0.4038 12115TIP3 H192919 0.441 4.520 12.444 0.3716 -1.9784 0.6088 12115TIP3 H292920 0.350 4.461 12.550 -0.5600 -0.3845 0.7288 12116TIP3 OH292921 7.242 5.510 2.246 -0.4375 -0.0193 0.2289 12116TIP3 H192922 7.287 5.465 2.318 -0.4914 -0.8707 -0.2592 12116TIP3 H292923 7.173 5.560 2.289 1.5278 2.0844 1.0959 12117TIP3 OH292924 10.448 2.059 10.547 -0.6456 0.0138 -0.5818 12117TIP3 H192925 10.402 2.143 10.556 1.6422 1.3086 -0.1812 12117TIP3 H292926 10.471 2.054 10.454 -1.3855 -0.5429 -0.7449 12118TIP3 OH292927 10.239 3.759 11.641 0.2847 0.0779 0.3373 12118TIP3 H192928 10.210 3.688 11.698 1.6678 -0.5945 0.2432 12118TIP3 H292929 10.186 3.834 11.667 -0.0460 -0.5664 1.5750 12119TIP3 OH292930 11.648 7.892 10.262 0.2489 0.1513 -0.0794 12119TIP3 H192931 11.616 7.858 10.178 -0.3987 0.7493 -0.0842 12119TIP3 H292932 11.743 7.894 10.252 0.1806 0.2202 -0.8048 12120TIP3 OH292933 1.548 3.763 4.348 -0.1968 0.3438 -0.0782 12120TIP3 H192934 1.453 3.770 4.335 -0.2537 0.8207 0.5152 12120TIP3 H292935 1.557 3.703 4.422 -0.0967 1.1223 0.5627 12121TIP3 OH292936 2.148 0.832 1.238 1.1578 -0.0039 -0.0841 12121TIP3 H192937 2.111 0.891 1.304 2.8430 1.3098 -0.2396 12121TIP3 H292938 2.126 0.872 1.154 1.4586 -0.1234 -0.2226 12122TIP3 OH292939 1.499 1.730 0.044 -0.8845 0.4426 0.2670 12122TIP3 H192940 1.525 1.736 0.136 -1.7020 -2.2719 0.7600 12122TIP3 H292941 1.579 1.748 -0.005 -0.5123 2.2913 1.4498 12123TIP3 OH292942 10.304 3.300 11.937 0.2277 0.5976 -0.0703 12123TIP3 H192943 10.214 3.267 11.944 0.8066 -0.7335 1.4771 12123TIP3 H292944 10.321 3.341 12.022 0.1136 3.5884 -1.3482 12124TIP3 OH292945 2.958 7.538 2.188 -0.8107 0.2956 -0.5633 12124TIP3 H192946 2.944 7.524 2.282 1.5958 -0.5890 -0.2630 12124TIP3 H292947 2.902 7.613 2.166 -2.4070 -0.2678 1.2610 12125TIP3 OH292948 11.614 4.355 12.670 0.1277 -0.5469 0.1605 12125TIP3 H192949 11.540 4.410 12.696 1.3759 0.4627 1.6912 12125TIP3 H292950 11.623 4.292 12.741 -0.9796 -2.5484 -1.3408 12126TIP3 OH292951 1.555 7.250 2.460 -0.0401 0.1280 -0.0843 12126TIP3 H192952 1.552 7.254 2.365 -0.1232 -1.2465 -0.1561 12126TIP3 H292953 1.500 7.175 2.483 0.3088 0.1874 1.0233 12127TIP3 OH292954 0.084 7.173 12.876 0.1548 0.7868 0.9624 12127TIP3 H192955 0.105 7.137 12.790 1.3494 1.5635 0.9061 12127TIP3 H292956 0.122 7.110 12.938 -3.0024 -1.2486 1.0947 12128TIP3 OH292957 11.689 1.797 2.406 -0.7032 -0.2186 -0.0056 12128TIP3 H192958 11.638 1.878 2.408 -1.9154 -0.9754 1.5942 12128TIP3 H292959 11.774 1.822 2.443 -0.3658 0.7343 -1.3673 12129TIP3 OH292960 10.830 0.504 3.245 -0.0248 -0.4513 -0.0258 12129TIP3 H192961 10.763 0.445 3.211 1.2817 -1.7276 -0.5126 12129TIP3 H292962 10.853 0.468 3.331 -0.1041 0.1018 0.2335 12130TIP3 OH292963 8.946 7.467 0.906 -0.6067 -0.3713 -0.0664 12130TIP3 H192964 8.940 7.558 0.877 0.6861 -0.3593 -0.3312 12130TIP3 H292965 8.883 7.420 0.850 -0.8876 0.2679 -0.2944 12131TIP3 OH292966 0.282 10.018 10.520 0.1460 0.5056 -0.1685 12131TIP3 H192967 0.349 9.996 10.585 2.5337 0.7015 -2.4053 12131TIP3 H292968 0.295 9.954 10.450 -2.1606 0.4628 -0.6372 12132TIP3 OH292969 1.703 10.038 1.310 0.3970 0.3006 0.0616 12132TIP3 H192970 1.711 9.951 1.273 -2.2131 -0.6605 1.5384 12132TIP3 H292971 1.712 10.025 1.405 -1.1296 1.4274 0.3977 12133TIP3 OH292972 11.114 4.137 10.616 -0.1300 -0.5874 -0.0083 12133TIP3 H192973 11.186 4.129 10.554 0.6603 1.2117 0.6096 12133TIP3 H292974 11.156 4.166 10.698 -1.5065 0.3610 0.4081 12134TIP3 OH292975 4.113 5.984 4.011 -0.0822 -0.4791 0.1301 12134TIP3 H192976 4.027 5.987 4.053 -0.1500 0.6266 -0.0691 12134TIP3 H292977 4.102 6.031 3.928 0.4534 -1.2446 -0.3865 12135TIP3 OH292978 11.694 10.957 9.425 -0.0199 0.1604 -0.3188 12135TIP3 H192979 11.761 11.018 9.394 -0.5735 0.3070 -1.2557 12135TIP3 H292980 11.742 10.877 9.445 0.6579 0.7743 0.5647 12136TIP3 OH292981 10.425 7.946 2.214 0.6089 0.2951 -0.8096 12136TIP3 H192982 10.429 8.013 2.281 0.7490 -1.8460 1.4685 12136TIP3 H292983 10.332 7.929 2.202 0.5963 0.4013 -0.8602 12137TIP3 OH292984 9.241 4.647 11.064 -0.2630 -0.1546 0.2266 12137TIP3 H192985 9.217 4.729 11.021 0.2265 0.2816 0.7685 12137TIP3 H292986 9.295 4.674 11.138 -1.4905 -0.8508 1.4179 12138TIP3 OH292987 7.255 3.309 4.439 -0.1751 0.0519 -0.0005 12138TIP3 H192988 7.284 3.316 4.348 -0.5654 2.1962 -0.0042 12138TIP3 H292989 7.319 3.251 4.480 1.0725 0.5163 -1.2144 12139TIP3 OH292990 2.848 8.456 12.126 -0.3557 0.1286 -0.2063 12139TIP3 H192991 2.801 8.467 12.208 -0.1601 0.7995 -0.1780 12139TIP3 H292992 2.813 8.375 12.088 -1.5889 0.6547 -0.2379 12140TIP3 OH292993 4.328 5.496 10.469 0.9086 -0.0478 0.3567 12140TIP3 H192994 4.384 5.441 10.414 0.6392 -1.3395 1.3091 12140TIP3 H292995 4.339 5.584 10.435 0.9215 -0.7640 -1.6013 12141TIP3 OH292996 7.555 0.869 3.485 -0.0889 0.3563 0.2040 12141TIP3 H192997 7.606 0.838 3.411 -1.6083 -1.0678 -0.2906 12141TIP3 H292998 7.555 0.965 3.476 -0.3923 0.2086 -1.7380 12142TIP3 OH292999 8.708 6.820 10.542 -0.0936 -0.0035 -0.4820 12142TIP3 H193000 8.615 6.799 10.536 -0.1605 -0.2944 1.0552 12142TIP3 H293001 8.718 6.861 10.628 1.1332 0.4190 -0.7967 12143TIP3 OH293002 2.861 5.943 5.305 1.2213 0.7167 -0.1006 12143TIP3 H193003 2.953 5.957 5.326 0.9230 -0.6469 2.4750 12143TIP3 H293004 2.846 5.851 5.323 -1.0186 1.2697 1.1927 12144TIP3 OH293005 4.545 4.646 11.694 -0.0909 -0.2721 0.1040 12144TIP3 H193006 4.460 4.608 11.671 -1.0627 1.3540 0.8414 12144TIP3 H293007 4.528 4.740 11.699 1.4724 -0.0305 1.4728 12145TIP3 OH293008 6.542 2.769 9.009 -0.0943 0.5858 -0.1498 12145TIP3 H193009 6.509 2.844 8.959 0.5080 -0.0640 -1.5623 12145TIP3 H293010 6.607 2.807 9.067 -1.3896 1.4798 0.7809 12146TIP3 OH293011 5.652 11.490 4.623 -0.0268 0.1726 0.3207 12146TIP3 H193012 5.651 11.565 4.683 0.6208 0.3991 0.0558 12146TIP3 H293013 5.560 11.468 4.611 -0.1557 -0.8145 2.5456 12147TIP3 OH293014 4.636 2.043 2.248 0.0495 -0.0912 0.0082 12147TIP3 H193015 4.688 1.987 2.190 -1.2359 0.9573 -2.2801 12147TIP3 H293016 4.570 2.082 2.191 -3.0814 -1.0651 2.6885 12148TIP3 OH293017 4.210 7.310 0.449 -0.0185 -0.1234 -0.2249 12148TIP3 H193018 4.186 7.345 0.363 -1.1754 -0.1920 0.0640 12148TIP3 H293019 4.128 7.279 0.487 0.2855 0.9225 1.3826 12149TIP3 OH293020 8.975 4.964 12.575 -0.4945 0.2474 -0.0128 12149TIP3 H193021 8.951 5.005 12.492 1.0401 3.5286 0.9861 12149TIP3 H293022 9.068 4.944 12.567 -0.1010 1.4606 1.1713 12150TIP3 OH293023 11.004 6.794 2.308 -0.5736 0.2137 -0.4090 12150TIP3 H193024 11.053 6.740 2.246 0.1664 1.2101 -0.7272 12150TIP3 H293025 11.047 6.880 2.303 -0.3741 0.2780 1.6096 12151TIP3 OH293026 4.999 8.196 11.984 0.2750 0.0979 0.3521 12151TIP3 H193027 4.979 8.248 12.062 0.6392 -0.2157 0.6586 12151TIP3 H293028 5.016 8.261 11.915 0.1121 0.3776 0.5761 12152TIP3 OH293029 0.925 3.982 12.343 -0.4096 -0.1090 -0.2570 12152TIP3 H193030 0.983 3.906 12.342 1.6910 1.3802 1.0826 12152TIP3 H293031 0.880 3.978 12.427 -0.8551 -0.2690 -0.5024 12153TIP3 OH293032 4.394 3.869 0.660 0.2930 -0.4051 -0.2405 12153TIP3 H193033 4.340 3.817 0.720 -0.3020 1.1804 0.6796 12153TIP3 H293034 4.457 3.913 0.717 2.1253 -1.6228 -1.2180 12154TIP3 OH293035 6.038 8.086 1.069 0.5644 0.9794 0.1416 12154TIP3 H193036 5.958 8.038 1.089 0.4754 0.6533 -0.9417 12154TIP3 H293037 6.096 8.068 1.144 1.0776 -2.0791 -0.8478 12155TIP3 OH293038 1.109 4.379 8.957 0.4076 -0.1338 -0.2883 12155TIP3 H193039 1.153 4.451 8.912 0.8928 0.2068 0.6811 12155TIP3 H293040 1.093 4.314 8.889 1.3249 0.2544 -0.9035 12156TIP3 OH293041 4.211 9.406 10.613 0.0811 0.0240 0.5558 12156TIP3 H193042 4.232 9.404 10.706 0.9489 0.2813 0.3755 12156TIP3 H293043 4.240 9.321 10.580 -1.2198 -0.5053 0.7090 12157TIP3 OH293044 4.669 4.348 9.947 -0.1070 -0.3256 0.5526 12157TIP3 H193045 4.693 4.440 9.949 0.0298 -0.3770 1.7704 12157TIP3 H293046 4.573 4.348 9.947 -0.1072 -0.1871 0.6414 12158TIP3 OH293047 11.520 2.963 9.682 0.5479 0.0186 0.4320 12158TIP3 H193048 11.502 2.993 9.771 -0.3100 0.7573 0.0190 12158TIP3 H293049 11.586 2.894 9.693 1.6875 1.2233 1.5002 12159TIP3 OH293050 11.383 4.152 8.587 -0.2921 -0.2105 0.2029 12159TIP3 H193051 11.379 4.057 8.594 -1.1260 -0.0723 2.0650 12159TIP3 H293052 11.327 4.174 8.513 1.8858 -1.2717 -1.9232 12160TIP3 OH293053 5.672 5.812 5.466 -0.5985 0.0428 -0.5051 12160TIP3 H193054 5.699 5.755 5.538 -0.1081 1.5329 0.5514 12160TIP3 H293055 5.662 5.754 5.391 -0.8907 -1.5300 0.7072 12161TIP3 OH293056 4.719 2.382 0.647 0.4847 0.2872 0.3441 12161TIP3 H193057 4.632 2.421 0.640 0.2268 -0.5378 -2.0608 12161TIP3 H293058 4.771 2.448 0.692 -0.8736 1.7324 -0.1077 12162TIP3 OH293059 7.714 5.896 9.405 -0.6507 0.5662 -0.2065 12162TIP3 H193060 7.639 5.892 9.345 0.6717 -0.5053 -1.8900 12162TIP3 H293061 7.791 5.888 9.348 0.7069 -0.1816 1.6104 12163TIP3 OH293062 4.101 9.338 4.439 -0.3763 0.1673 0.1870 12163TIP3 H193063 4.140 9.306 4.358 2.3471 -1.8053 2.0949 12163TIP3 H293064 4.163 9.402 4.473 -1.0061 0.2697 1.1981 12164TIP3 OH293065 2.318 2.212 11.312 0.1360 0.0244 -0.3736 12164TIP3 H193066 2.367 2.178 11.237 0.9821 0.4886 -0.0455 12164TIP3 H293067 2.227 2.211 11.284 0.4645 0.3968 -1.4985 12165TIP3 OH293068 1.962 5.659 3.263 -0.2138 0.0483 0.5558 12165TIP3 H193069 1.969 5.681 3.171 0.9766 -1.1429 0.3195 12165TIP3 H293070 1.927 5.570 3.264 0.7746 -0.3563 1.1839 12166TIP3 OH293071 3.377 0.973 0.307 0.4154 0.4444 0.3083 12166TIP3 H193072 3.423 0.922 0.374 1.1455 -0.9715 -1.2132 12166TIP3 H293073 3.289 0.937 0.305 0.8769 -0.7103 -0.6357 12167TIP3 OH293074 9.520 10.188 10.459 -0.0659 0.3413 0.7042 12167TIP3 H193075 9.559 10.185 10.371 0.2425 0.0136 0.8473 12167TIP3 H293076 9.591 10.219 10.516 -0.3528 0.8373 0.7934 12168TIP3 OH293077 10.984 4.104 2.549 0.6546 0.0865 -1.0615 12168TIP3 H193078 11.078 4.088 2.557 0.5366 0.3462 2.4570 12168TIP3 H293079 10.972 4.192 2.584 -0.8831 0.2794 -1.9994 12169TIP3 OH293080 7.325 11.551 8.606 -0.5941 0.2361 -0.1542 12169TIP3 H193081 7.375 11.518 8.681 0.0052 0.1074 -0.6031 12169TIP3 H293082 7.390 11.560 8.536 -0.3626 3.7976 0.3141 12170TIP3 OH293083 4.537 7.054 12.140 -0.3682 0.0740 -0.3411 12170TIP3 H193084 4.614 7.094 12.180 -0.6619 0.2589 0.0568 12170TIP3 H293085 4.512 6.985 12.202 0.0942 -0.6845 -0.9876 12171TIP3 OH293086 9.361 6.907 9.983 0.4046 -0.9630 -0.2899 12171TIP3 H193087 9.446 6.868 9.999 0.7685 -0.0164 0.1561 12171TIP3 H293088 9.355 6.978 10.046 -0.6962 -0.9838 -0.3531 12172TIP3 OH293089 10.309 4.281 9.093 0.6531 -0.2147 0.5926 12172TIP3 H193090 10.297 4.244 9.180 0.8632 1.5384 1.4120 12172TIP3 H293091 10.398 4.317 9.094 0.5727 0.0420 -0.2540 12173TIP3 OH293092 5.072 11.549 3.851 0.2849 0.0567 0.1490 12173TIP3 H193093 5.102 11.542 3.942 0.9057 0.0718 -0.0491 12173TIP3 H293094 5.052 11.641 3.840 -3.0581 -0.4197 1.2615 12174TIP3 OH293095 10.327 3.823 8.689 -0.0024 0.0106 -0.4050 12174TIP3 H193096 10.422 3.817 8.698 -0.1421 -1.4914 0.5521 12174TIP3 H293097 10.302 3.898 8.743 0.6521 0.5849 -0.8849 12175TIP3 OH293098 6.267 4.098 10.467 0.0469 -0.4211 -0.5104 12175TIP3 H193099 6.340 4.037 10.466 1.4896 1.2292 -0.4788 12175TIP3 H293100 6.263 4.133 10.378 -1.0320 -0.8285 -0.6432 12176TIP3 OH293101 7.923 10.508 11.219 -0.2640 -0.0028 0.5261 12176TIP3 H193102 7.929 10.600 11.246 0.7958 -0.2754 1.2884 12176TIP3 H293103 7.895 10.462 11.297 -0.2711 -0.3952 0.2925 12177TIP3 OH293104 0.528 6.450 12.413 -0.7865 -0.2494 0.2265 12177TIP3 H193105 0.508 6.443 12.507 0.4150 1.2600 0.6418 12177TIP3 H293106 0.463 6.511 12.379 -0.0717 0.6732 0.4920 12178TIP3 OH293107 0.295 7.659 3.532 0.0020 -0.0975 0.1836 12178TIP3 H193108 0.209 7.702 3.531 0.7664 1.4922 -0.9652 12178TIP3 H293109 0.277 7.571 3.499 -1.7466 -1.1290 3.4225 12179TIP3 OH293110 9.965 10.786 3.575 0.6120 0.0709 0.6168 12179TIP3 H193111 9.961 10.703 3.624 -0.1057 -0.7490 -0.7504 12179TIP3 H293112 9.883 10.830 3.597 0.4941 -0.0920 0.5085 12180TIP3 OH293113 2.253 7.453 12.526 -0.4784 -0.5509 -0.3386 12180TIP3 H193114 2.247 7.381 12.462 -0.0772 -0.3355 -0.6185 12180TIP3 H293115 2.345 7.458 12.548 -0.4776 0.0032 -0.4610 12181TIP3 OH293116 9.687 3.776 10.850 0.1193 0.5144 -0.3883 12181TIP3 H193117 9.664 3.754 10.940 1.5777 0.2292 -0.0641 12181TIP3 H293118 9.671 3.870 10.844 -0.0556 0.5229 0.1434 12182TIP3 OH293119 0.411 7.310 3.714 0.2388 -0.0603 -0.4762 12182TIP3 H193120 0.378 7.395 3.742 1.1008 0.4202 -0.8837 12182TIP3 H293121 0.341 7.273 3.659 -0.5550 -0.0671 0.5155 12183TIP3 OH293122 5.641 10.853 3.308 0.1360 0.2199 0.5235 12183TIP3 H193123 5.731 10.827 3.327 -0.0538 0.2062 1.4316 12183TIP3 H293124 5.646 10.898 3.224 0.7999 -0.8998 -0.0558 12184TIP3 OH293125 8.285 8.180 12.896 0.3308 0.1777 -0.3462 12184TIP3 H193126 8.307 8.138 12.978 1.6644 0.2856 -0.6172 12184TIP3 H293127 8.245 8.264 12.921 0.5024 0.1006 0.1804 12185TIP3 OH293128 10.561 7.007 2.569 -0.3552 -0.6355 0.6182 12185TIP3 H193129 10.517 7.086 2.601 0.3558 0.3301 -0.6950 12185TIP3 H293130 10.652 7.034 2.557 0.3156 -2.2037 1.9156 12186TIP3 OH293131 2.017 5.764 0.649 0.1045 -0.0070 0.3590 12186TIP3 H193132 1.989 5.757 0.741 1.9401 0.1939 0.9854 12186TIP3 H293133 2.053 5.678 0.629 2.0299 0.6502 0.7091 12187TIP3 OH293134 9.878 10.330 12.441 0.7200 0.4565 0.4858 12187TIP3 H193135 9.881 10.332 12.537 -0.1271 -1.0306 0.5806 12187TIP3 H293136 9.961 10.288 12.417 -0.3993 -2.1689 0.8053 12188TIP3 OH293137 2.839 9.607 3.646 0.4139 -0.3037 0.1825 12188TIP3 H193138 2.913 9.598 3.706 -1.4779 -1.3397 2.5254 12188TIP3 H293139 2.800 9.520 3.643 -0.0717 -0.0569 -1.9215 12189TIP3 OH293140 1.642 8.668 0.951 -0.2387 0.0708 0.6294 12189TIP3 H193141 1.555 8.669 0.990 0.5295 0.9110 2.4230 12189TIP3 H293142 1.667 8.576 0.950 -0.4134 0.0034 1.8404 12190TIP3 OH293143 5.199 9.757 10.202 0.2385 0.4884 0.7791 12190TIP3 H193144 5.120 9.707 10.222 1.2128 -0.1095 3.6113 12190TIP3 H293145 5.203 9.824 10.270 2.3650 0.2539 0.9441 12191TIP3 OH293146 0.878 4.398 10.310 0.1168 -0.7918 -0.3914 12191TIP3 H193147 0.874 4.398 10.214 2.3670 0.0834 -0.5172 12191TIP3 H293148 0.917 4.313 10.332 0.0252 -0.7996 -0.2562 12192TIP3 OH293149 10.216 11.224 10.554 -0.4600 -0.0879 -0.2110 12192TIP3 H193150 10.235 11.265 10.469 -0.6622 0.9082 0.2125 12192TIP3 H293151 10.251 11.286 10.618 1.2743 -1.6307 0.4373 12193TIP3 OH293152 4.277 4.487 10.168 0.3591 -0.1489 0.1868 12193TIP3 H193153 4.191 4.496 10.127 -0.1397 0.1160 1.2745 12193TIP3 H293154 4.278 4.552 10.238 0.6841 -1.4746 1.4633 12194TIP3 OH293155 9.919 5.338 0.783 -0.1048 -0.5975 0.2835 12194TIP3 H193156 9.940 5.250 0.815 0.0839 -0.0059 1.8748 12194TIP3 H293157 9.830 5.354 0.815 1.7844 1.9867 5.3583 12195TIP3 OH293158 7.461 11.403 8.789 -0.4615 -0.0197 -0.0540 12195TIP3 H193159 7.459 11.308 8.778 0.4229 0.1738 -2.6438 12195TIP3 H293160 7.549 11.422 8.822 -0.2821 -0.0315 -0.5223 12196TIP3 OH293161 11.148 6.544 10.630 -0.1862 0.0065 -0.1385 12196TIP3 H193162 11.073 6.602 10.615 0.4617 1.4371 1.8834 12196TIP3 H293163 11.219 6.583 10.580 0.0953 0.6490 0.7466 12197TIP3 OH293164 2.543 5.707 2.783 -0.3471 -0.0768 -0.1983 12197TIP3 H193165 2.575 5.745 2.702 0.3725 2.1883 1.0548 12197TIP3 H293166 2.510 5.620 2.758 2.1166 -0.4900 -2.4355 12198TIP3 OH293167 8.730 2.032 1.361 0.4899 0.1163 0.1843 12198TIP3 H193168 8.688 1.973 1.298 0.3510 0.2749 0.1279 12198TIP3 H293169 8.701 2.001 1.447 1.4882 -0.7326 0.2292 12199TIP3 OH293170 6.355 7.714 9.667 -0.6754 0.2359 -0.7784 12199TIP3 H193171 6.422 7.761 9.618 2.2464 -1.3862 1.3630 12199TIP3 H293172 6.330 7.774 9.737 0.3069 0.0299 -0.2312 12200TIP3 OH293173 6.793 11.582 12.037 0.0637 -0.3357 -0.4421 12200TIP3 H193174 6.838 11.622 11.962 1.2796 0.9334 0.8958 12200TIP3 H293175 6.735 11.650 12.070 0.3542 -0.4881 0.4160 12201TIP3 OH293176 1.723 8.542 3.368 -0.7287 -0.4384 0.7760 12201TIP3 H193177 1.680 8.495 3.440 -2.9043 -1.1263 -0.8568 12201TIP3 H293178 1.733 8.476 3.300 2.3101 -0.0854 0.7381 12202TIP3 OH293179 6.339 4.156 4.414 0.6165 0.5556 0.3618 12202TIP3 H193180 6.326 4.215 4.339 -0.1944 1.5882 1.2869 12202TIP3 H293181 6.300 4.202 4.488 -0.0220 -1.1328 1.1389 12203TIP3 OH293182 8.289 4.033 2.207 -0.4415 -0.8583 -0.2048 12203TIP3 H193183 8.202 4.000 2.184 -0.7216 0.6494 -1.4576 12203TIP3 H293184 8.272 4.120 2.243 0.6596 0.3490 -2.4293 12204TIP3 OH293185 7.246 7.948 1.350 0.4312 -0.1503 0.1687 12204TIP3 H193186 7.164 7.903 1.370 -0.5686 0.4847 -2.1850 12204TIP3 H293187 7.260 7.933 1.256 1.9902 1.3813 0.0997 12205TIP3 OH293188 7.376 5.696 9.447 0.5376 0.0627 -0.5326 12205TIP3 H193189 7.397 5.759 9.378 -1.0615 1.0459 -0.2026 12205TIP3 H293190 7.443 5.710 9.513 -0.0910 1.9319 -0.1997 12206TIP3 OH293191 7.930 9.114 11.351 0.2139 0.2101 0.1162 12206TIP3 H193192 7.925 9.084 11.442 -1.8676 1.6891 0.5604 12206TIP3 H293193 7.997 9.183 11.353 -0.6400 1.0486 0.8222 12207TIP3 OH293194 1.896 6.367 3.601 0.3763 0.7168 -0.5355 12207TIP3 H193195 1.980 6.408 3.625 0.3201 0.6738 -0.2530 12207TIP3 H293196 1.836 6.394 3.671 1.1327 -2.5506 1.6562 12208TIP3 OH293197 7.196 2.164 11.177 1.1573 -0.5346 -0.2302 12208TIP3 H193198 7.134 2.130 11.242 0.4701 0.1374 -0.5253 12208TIP3 H293199 7.208 2.256 11.201 -0.2879 0.1468 -1.9390 12209TIP3 OH293200 10.005 3.912 4.767 0.9121 -0.3501 -0.3280 12209TIP3 H193201 10.051 3.978 4.716 0.6887 0.0493 -0.0140 12209TIP3 H293202 10.051 3.830 4.747 0.7045 -0.2392 -1.3193 12210TIP3 OH293203 8.228 6.324 12.014 0.2608 -0.2638 -0.4824 12210TIP3 H193204 8.171 6.292 11.944 1.2153 -2.0786 -0.4804 12210TIP3 H293205 8.216 6.419 12.013 -1.0382 -0.4077 -1.9626 12211TIP3 OH293206 8.715 3.980 8.454 -0.1766 0.1278 0.0840 12211TIP3 H193207 8.641 3.954 8.510 0.4296 -0.3543 0.6846 12211TIP3 H293208 8.695 4.070 8.428 -0.6003 0.2720 0.8740 12212TIP3 OH293209 1.539 6.142 3.791 -0.6803 0.8057 -0.6259 12212TIP3 H193210 1.511 6.232 3.808 1.6853 1.0920 2.5183 12212TIP3 H293211 1.626 6.136 3.829 -1.2762 -3.1963 0.5808 12213TIP3 OH293212 2.362 2.015 1.459 -0.0606 -0.1642 -0.4383 12213TIP3 H193213 2.430 2.014 1.391 0.5786 2.0445 0.0668 12213TIP3 H293214 2.411 2.026 1.541 -0.9465 0.0599 0.0702 12214TIP3 OH293215 3.307 1.491 1.483 0.7679 0.2414 -0.2840 12214TIP3 H193216 3.312 1.396 1.492 -0.3601 0.1370 -0.6272 12214TIP3 H293217 3.289 1.506 1.390 -1.4976 0.6521 0.1552 12215TIP3 OH293218 9.201 10.501 3.248 0.1673 -0.1138 -0.5924 12215TIP3 H193219 9.270 10.544 3.299 0.0685 0.5511 -1.0115 12215TIP3 H293220 9.224 10.408 3.250 -0.6133 -0.3235 1.8786 12216TIP3 OH293221 2.507 9.099 9.225 -0.6000 -0.3114 0.4710 12216TIP3 H193222 2.425 9.059 9.256 -0.2719 -2.2184 -0.9139 12216TIP3 H293223 2.575 9.041 9.260 -0.0990 -1.0241 -1.5705 12217TIP3 OH293224 5.356 7.543 1.694 0.0629 -0.7734 -0.3214 12217TIP3 H193225 5.383 7.532 1.603 0.6200 1.0185 -0.4039 12217TIP3 H293226 5.275 7.492 1.701 -1.2449 0.8304 -2.4442 12218TIP3 OH293227 1.435 3.371 2.813 0.5168 -0.3250 -0.1652 12218TIP3 H193228 1.507 3.385 2.874 -1.3047 1.7720 1.7206 12218TIP3 H293229 1.391 3.292 2.845 -0.4794 0.8136 1.3796 12219TIP3 OH293230 5.542 9.830 4.306 0.3491 0.1095 -0.3511 12219TIP3 H193231 5.536 9.811 4.399 -0.5831 -0.2497 -0.4727 12219TIP3 H293232 5.508 9.751 4.263 0.5045 0.3804 -0.9867 12220TIP3 OH293233 11.745 1.270 8.926 -0.0915 0.4038 -0.1180 12220TIP3 H193234 11.668 1.266 8.870 0.2773 -0.7661 -0.5618 12220TIP3 H293235 11.710 1.281 9.014 -0.8729 -1.8882 -0.0868 12221TIP3 OH293236 5.336 9.091 10.258 -0.1359 0.0209 -0.0369 12221TIP3 H193237 5.397 9.089 10.184 -0.2628 -3.0485 -0.1716 12221TIP3 H293238 5.252 9.113 10.219 -0.1434 -1.2692 -0.8122 12222TIP3 OH293239 10.901 7.034 11.363 -0.2334 0.2233 -0.5466 12222TIP3 H193240 10.838 6.974 11.324 -1.8137 0.4054 1.5709 12222TIP3 H293241 10.938 6.986 11.436 0.3659 0.9504 -0.3546 12223TIP3 OH293242 2.722 2.911 0.736 -0.3673 -0.7974 0.0304 12223TIP3 H193243 2.795 2.973 0.743 -1.6039 1.1191 -2.4503 12223TIP3 H293244 2.683 2.912 0.823 1.2181 -0.1282 0.7854 12224TIP3 OH293245 4.641 11.360 8.609 0.1452 -0.4387 -0.0423 12224TIP3 H193246 4.655 11.436 8.553 -2.6653 -1.6058 -2.5878 12224TIP3 H293247 4.546 11.351 8.614 0.3310 -1.9216 2.9465 12225TIP3 OH293248 9.635 0.411 8.654 -0.1832 -0.6605 0.0717 12225TIP3 H193249 9.642 0.498 8.613 -0.2721 0.7707 2.8718 12225TIP3 H293250 9.541 0.394 8.659 -0.1599 -1.1292 -0.7746 12226TIP3 OH293251 10.589 9.505 0.300 0.3291 0.2242 -0.2600 12226TIP3 H193252 10.525 9.449 0.344 -0.8826 0.8212 -1.2015 12226TIP3 H293253 10.563 9.594 0.323 0.7219 0.4780 -0.7837 12227TIP3 OH293254 7.250 4.076 4.020 0.0601 -0.4720 0.2188 12227TIP3 H193255 7.246 4.055 3.927 0.9647 -2.0676 0.4950 12227TIP3 H293256 7.171 4.037 4.057 -0.7788 0.9524 0.0256 12228TIP3 OH293257 5.283 4.026 4.784 0.4426 -0.7826 0.0982 12228TIP3 H193258 5.213 4.015 4.848 0.0864 1.5941 0.1828 12228TIP3 H293259 5.326 3.940 4.782 0.2722 -1.0759 3.2797 12229TIP3 OH293260 11.503 0.522 12.525 0.4161 -0.3336 -0.0155 12229TIP3 H193261 11.534 0.600 12.478 0.5321 0.6442 1.6006 12229TIP3 H293262 11.582 0.476 12.551 0.3628 -0.6023 -0.3191 12230TIP3 OH293263 11.371 5.720 2.192 0.4502 -0.4573 -0.2039 12230TIP3 H193264 11.417 5.773 2.128 1.0083 -0.4115 0.2287 12230TIP3 H293265 11.430 5.647 2.211 0.4523 -0.2753 0.5248 12231TIP3 OH293266 2.589 1.178 12.481 -0.0615 -0.1419 0.2206 12231TIP3 H193267 2.669 1.148 12.524 -0.4451 -1.1858 0.2188 12231TIP3 H293268 2.603 1.272 12.468 1.3712 -0.4076 -0.2422 12232TIP3 OH293269 6.462 1.009 12.882 -0.2146 0.2187 -0.6210 12232TIP3 H193270 6.424 0.976 12.963 -1.1141 0.1475 -1.0617 12232TIP3 H293271 6.392 1.002 12.817 0.0812 1.4529 -1.1135 12233TIP3 OH293272 11.733 7.829 2.102 -0.3541 0.0060 -0.2867 12233TIP3 H193273 11.733 7.829 2.006 -0.1657 1.0166 -0.2968 12233TIP3 H293274 11.648 7.790 2.126 0.3871 -2.0746 -0.8240 12234TIP3 OH293275 4.782 0.777 9.021 -0.3136 0.0511 0.1153 12234TIP3 H193276 4.736 0.784 8.937 0.1997 0.3042 -0.1516 12234TIP3 H293277 4.821 0.863 9.034 -1.1876 0.3153 1.0925 12235TIP3 OH293278 1.838 7.806 1.147 0.4212 0.6507 -0.2964 12235TIP3 H193279 1.886 7.732 1.109 -1.1347 -0.3703 -0.3509 12235TIP3 H293280 1.777 7.766 1.209 -0.0339 1.9512 0.1235 12236TIP3 OH293281 7.070 1.069 3.235 -0.4596 0.2202 -0.1700 12236TIP3 H193282 7.066 1.160 3.265 1.2189 0.2177 0.1313 12236TIP3 H293283 7.027 1.070 3.150 -0.7391 1.2293 -0.0286 12237TIP3 OH293284 8.867 11.498 9.091 -0.5364 -0.1930 0.1122 12237TIP3 H193285 8.849 11.406 9.109 -0.0194 -0.2484 0.3852 12237TIP3 H293286 8.958 11.499 9.060 -0.8861 0.0978 -0.9384 12238TIP3 OH293287 0.339 3.438 4.247 0.5215 -0.1123 -0.3917 12238TIP3 H193288 0.412 3.460 4.305 -0.2938 1.0443 0.2347 12238TIP3 H293289 0.302 3.358 4.284 0.2451 0.4059 0.4855 12239TIP3 OH293290 6.093 7.277 1.728 0.0625 0.2422 -0.0914 12239TIP3 H193291 6.112 7.368 1.751 1.2340 0.0560 -0.2388 12239TIP3 H293292 6.011 7.258 1.773 0.3209 1.0640 0.7702 12240TIP3 OH293293 0.180 7.904 7.703 -0.0492 -0.4475 -0.3593 12240TIP3 H193294 0.163 7.983 7.753 1.2621 0.1242 -0.7627 12240TIP3 H293295 0.185 7.834 7.769 0.3944 0.0826 0.1803 12241TIP3 OH293296 0.576 7.047 1.689 -0.2979 -0.1852 -0.0503 12241TIP3 H193297 0.663 7.024 1.721 -0.3748 -0.9300 -0.3614 12241TIP3 H293298 0.561 7.136 1.723 0.6362 0.0110 -0.1189 12242TIP3 OH293299 8.695 7.162 2.398 0.2785 -0.3393 0.5752 12242TIP3 H193300 8.739 7.244 2.421 -2.9983 1.9188 -0.4382 12242TIP3 H293301 8.611 7.167 2.444 -0.5910 -2.5039 -0.6521 12243TIP3 OH293302 8.481 3.408 10.403 0.4607 0.0442 0.2204 12243TIP3 H193303 8.476 3.429 10.496 1.1912 0.7225 0.1185 12243TIP3 H293304 8.390 3.396 10.376 0.1738 0.8387 0.8030 12244TIP3 OH293305 8.834 2.356 0.431 0.1816 -0.1054 0.4925 12244TIP3 H193306 8.882 2.273 0.435 -0.3979 -0.4639 0.1059 12244TIP3 H293307 8.826 2.383 0.522 1.9697 0.4662 0.5291 12245TIP3 OH293308 7.861 1.599 4.428 -0.2390 0.1683 0.4398 12245TIP3 H193309 7.797 1.611 4.357 0.4862 1.5952 -0.0029 12245TIP3 H293310 7.884 1.688 4.455 1.6695 -0.3149 0.5007 12246TIP3 OH293311 8.163 9.508 1.588 -0.4392 0.5356 -0.3414 12246TIP3 H193312 8.156 9.483 1.680 0.1826 0.2298 -0.3739 12246TIP3 H293313 8.245 9.558 1.584 0.6392 -1.2015 -1.1081 12247TIP3 OH293314 6.159 7.416 2.803 -0.2524 -0.1418 -0.6672 12247TIP3 H193315 6.068 7.402 2.777 -0.3053 -3.3626 0.7366 12247TIP3 H293316 6.155 7.424 2.899 0.9516 -0.9325 -0.5322 12248TIP3 OH293317 3.128 3.796 11.877 0.4320 0.0299 0.4495 12248TIP3 H193318 3.139 3.843 11.960 -0.5337 0.9708 0.0649 12248TIP3 H293319 3.033 3.789 11.866 0.5499 -0.0063 -0.6166 12249TIP3 OH293320 6.461 4.060 11.925 0.5145 0.1073 -0.0343 12249TIP3 H193321 6.509 3.995 11.874 -1.1543 -1.1898 -0.0643 12249TIP3 H293322 6.407 4.106 11.860 -3.3267 -3.0540 0.5535 12250TIP3 OH293323 10.912 10.858 1.336 -0.4379 -0.2284 -0.1526 12250TIP3 H193324 10.947 10.771 1.355 3.1467 0.5217 -2.4433 12250TIP3 H293325 10.879 10.852 1.247 0.3431 0.8433 -0.5353 12251TIP3 OH293326 4.544 5.934 12.737 -0.2441 0.0959 -0.2880 12251TIP3 H193327 4.514 5.863 12.681 -0.9549 0.2163 -0.0689 12251TIP3 H293328 4.597 5.891 12.804 -1.6130 -0.4049 0.5303 12252TIP3 OH293329 1.201 9.838 13.107 0.0939 0.0202 0.3864 12252TIP3 H193330 1.217 9.914 13.052 -0.0252 -0.3468 -0.1656 12252TIP3 H293331 1.146 9.781 13.054 -1.6661 0.5147 1.6031 12253TIP3 OH293332 6.616 9.644 11.975 0.1388 -0.6493 -0.4012 12253TIP3 H193333 6.676 9.659 12.049 0.1653 0.1464 -0.5747 12253TIP3 H293334 6.537 9.609 12.016 -0.1959 0.6590 0.1347 12254TIP3 OH293335 8.683 0.619 12.972 -0.5160 -0.3920 0.1858 12254TIP3 H193336 8.649 0.536 12.937 -2.5306 1.1825 -1.8674 12254TIP3 H293337 8.628 0.686 12.931 0.9299 1.9710 1.9213 12255TIP3 OH293338 1.312 7.959 4.594 0.2859 -0.1386 0.1824 12255TIP3 H193339 1.263 8.024 4.646 1.3419 -0.1699 1.2639 12255TIP3 H293340 1.278 7.969 4.505 -0.9716 0.5250 0.7037 12256TIP3 OH293341 5.390 1.764 1.887 -0.5838 -0.5598 0.6536 12256TIP3 H193342 5.402 1.830 1.954 -0.4968 -0.3098 0.3956 12256TIP3 H293343 5.353 1.812 1.812 -0.5430 -0.8030 0.4754 12257TIP3 OH293344 4.550 11.779 3.115 0.2152 -0.2976 0.5651 12257TIP3 H193345 4.577 11.859 3.070 -1.2819 1.3158 2.3935 12257TIP3 H293346 4.623 11.760 3.176 -0.0465 0.5164 1.1414 12258TIP3 OH293347 8.065 2.351 1.628 0.1721 -0.3539 -0.3093 12258TIP3 H193348 8.033 2.263 1.609 -1.1894 0.1593 -0.5456 12258TIP3 H293349 8.000 2.409 1.587 0.7107 0.7615 0.3693 12259TIP3 OH293350 8.205 2.768 12.517 -0.2852 -0.4612 0.0694 12259TIP3 H193351 8.164 2.853 12.502 1.6789 0.9248 1.8711 12259TIP3 H293352 8.284 2.769 12.462 -0.0065 -0.8899 0.4529 12260TIP3 OH293353 10.558 4.068 1.109 0.4487 -0.6957 0.2452 12260TIP3 H193354 10.476 4.076 1.158 0.9669 1.3436 0.8923 12260TIP3 H293355 10.609 4.003 1.159 -0.5951 -1.6942 0.0498 12261TIP3 OH293356 9.920 7.244 1.346 -0.4695 0.1990 -0.2821 12261TIP3 H193357 9.946 7.332 1.374 0.1631 -0.0333 -0.1168 12261TIP3 H293358 9.869 7.259 1.266 0.2531 0.6844 -0.6770 12262TIP3 OH293359 2.469 3.489 3.242 -0.1450 -0.5549 0.1738 12262TIP3 H193360 2.382 3.521 3.217 -0.5348 -2.7874 -1.7005 12262TIP3 H293361 2.514 3.565 3.278 -2.3346 1.0326 -0.2819 12263TIP3 OH293362 6.074 9.883 10.807 0.0237 0.0834 0.0376 12263TIP3 H193363 6.126 9.803 10.811 -3.2368 -2.2266 -0.1131 12263TIP3 H293364 6.026 9.877 10.724 0.0378 2.5068 -0.2317 12264TIP3 OH293365 9.063 11.391 4.748 -0.6431 0.0198 -0.1011 12264TIP3 H193366 9.059 11.482 4.718 1.5368 -0.2584 -1.5252 12264TIP3 H293367 9.009 11.343 4.685 -0.6088 0.1486 -0.2305 12265TIP3 OH293368 10.062 4.176 3.327 0.3181 -0.4453 0.6852 12265TIP3 H193369 10.072 4.111 3.397 2.4134 0.2837 1.1309 12265TIP3 H293370 10.045 4.258 3.374 -2.5257 -0.6129 0.1194 12266TIP3 OH293371 5.616 7.781 12.236 0.7155 0.2268 0.3220 12266TIP3 H193372 5.549 7.750 12.298 1.4981 -2.4023 -0.0229 12266TIP3 H293373 5.594 7.873 12.222 -3.0101 -0.5355 0.0204 12267TIP3 OH293374 8.155 9.425 2.551 -0.5407 -0.0743 -0.4057 12267TIP3 H193375 8.101 9.487 2.600 -2.5108 -1.1716 -1.0929 12267TIP3 H293376 8.104 9.404 2.473 1.3403 -0.4337 -1.6131 12268TIP3 OH293377 10.025 6.949 12.705 -0.6466 -0.0453 -0.0846 12268TIP3 H193378 10.101 6.899 12.735 1.2049 3.3441 1.3655 12268TIP3 H293379 10.043 6.966 12.612 -0.9362 -1.3468 -0.3996 12269TIP3 OH293380 10.886 0.866 3.645 -0.5595 0.0100 -0.0682 12269TIP3 H193381 10.830 0.810 3.593 -1.2185 1.0412 -0.5031 12269TIP3 H293382 10.908 0.939 3.587 -0.3183 0.5716 0.7028 12270TIP3 OH293383 5.592 10.911 4.001 -0.2531 0.2901 -0.1740 12270TIP3 H193384 5.664 10.853 4.026 -0.9514 -0.7630 -0.5383 12270TIP3 H293385 5.590 10.977 4.069 -0.2771 -0.8859 1.0150 12271TIP3 OH293386 3.258 1.082 11.640 -1.0515 0.3498 0.8240 12271TIP3 H193387 3.303 1.037 11.568 0.9052 -0.3773 2.3970 12271TIP3 H293388 3.323 1.144 11.673 -2.0103 0.8553 1.8169 12272TIP3 OH293389 1.621 4.266 10.085 0.2063 -0.1047 -0.7873 12272TIP3 H193390 1.670 4.234 10.160 1.0406 0.8181 -0.9056 12272TIP3 H293391 1.564 4.335 10.121 0.1595 -0.0846 -0.8994 12273TIP3 OH293392 2.121 9.943 1.740 0.1480 0.0024 0.0303 12273TIP3 H193393 2.089 9.853 1.731 -0.4994 0.2907 -0.6454 12273TIP3 H293394 2.089 9.971 1.826 1.1374 -0.7061 0.6553 12274TIP3 OH293395 8.062 8.369 4.763 0.5479 0.0863 -0.3017 12274TIP3 H193396 8.054 8.385 4.857 0.1184 -0.1783 -0.2923 12274TIP3 H293397 8.135 8.425 4.736 -0.3446 1.4043 -0.1142 12275TIP3 OH293398 0.750 11.204 8.273 -0.1732 0.1246 -0.2545 12275TIP3 H193399 0.665 11.197 8.316 -0.8043 -1.7057 -1.6812 12275TIP3 H293400 0.730 11.207 8.179 1.3468 -1.3155 -0.6758 12276TIP3 OH293401 11.431 4.817 2.490 0.2992 -0.0644 -0.7068 12276TIP3 H193402 11.496 4.837 2.423 -0.5765 0.9826 -1.2659 12276TIP3 H293403 11.352 4.864 2.462 0.2880 1.5341 1.7599 12277TIP3 OH293404 5.754 3.418 12.113 0.6932 0.5440 0.2519 12277TIP3 H193405 5.739 3.508 12.143 1.0128 0.4870 0.5850 12277TIP3 H293406 5.678 3.399 12.057 0.1657 0.7012 0.9044 12278TIP3 OH293407 4.493 5.754 12.536 0.3056 -0.0234 -0.1418 12278TIP3 H193408 4.403 5.780 12.557 0.6032 0.3972 0.6391 12278TIP3 H293409 4.486 5.661 12.516 0.1595 -0.7914 3.0240 12279TIP3 OH293410 1.380 9.341 3.333 0.1812 0.0120 -0.1873 12279TIP3 H193411 1.318 9.382 3.273 -0.2224 0.1516 0.3267 12279TIP3 H293412 1.460 9.330 3.280 -0.1384 0.2202 -0.7202 12280TIP3 OH293413 2.802 8.835 10.771 0.4252 0.4607 0.4104 12280TIP3 H193414 2.890 8.797 10.773 0.7967 1.3311 1.3059 12280TIP3 H293415 2.782 8.844 10.678 0.2474 -2.0584 0.1430 12281TIP3 OH293416 3.932 4.870 12.417 0.3253 0.5561 -0.4000 12281TIP3 H193417 3.877 4.825 12.482 1.8053 0.9968 1.2342 12281TIP3 H293418 3.871 4.896 12.348 -1.0648 -1.2679 0.0622 12282TIP3 OH293419 0.801 11.017 10.475 0.1428 0.1804 0.1523 12282TIP3 H193420 0.719 11.054 10.442 0.3588 -1.0392 -1.8918 12282TIP3 H293421 0.859 11.093 10.485 -0.4963 0.7875 -0.6139 12283TIP3 OH293422 8.233 9.804 1.845 0.5376 -0.0170 -0.1435 12283TIP3 H193423 8.247 9.740 1.915 2.3970 0.0097 -0.4513 12283TIP3 H293424 8.213 9.886 1.891 1.1418 -0.1394 0.3498 12284TIP3 OH293425 1.500 0.321 2.414 -0.2471 -0.1032 0.1787 12284TIP3 H193426 1.506 0.305 2.508 -1.8101 0.0435 0.3350 12284TIP3 H293427 1.564 0.389 2.397 -0.1997 0.1253 1.2143 12285TIP3 OH293428 9.676 9.424 12.685 0.1335 -0.0265 0.2228 12285TIP3 H193429 9.703 9.514 12.704 1.8721 -0.8138 1.7434 12285TIP3 H293430 9.582 9.430 12.670 -0.1943 1.7683 2.4230 12286TIP3 OH293431 2.129 1.166 12.163 0.8387 -0.1433 0.1112 12286TIP3 H193432 2.197 1.099 12.163 0.5292 -0.4763 0.9031 12286TIP3 H293433 2.147 1.219 12.085 1.0323 -1.2082 -0.6024 12287TIP3 OH293434 11.703 3.025 0.105 -0.0160 1.0064 -0.1812 12287TIP3 H193435 11.678 3.118 0.110 0.3463 1.0507 1.3384 12287TIP3 H293436 11.729 3.003 0.194 0.8443 -0.3051 -0.7312 12288TIP3 OH293437 5.520 3.480 11.049 -0.0525 -0.0645 0.1758 12288TIP3 H193438 5.596 3.452 10.998 -0.1189 -1.2931 0.6941 12288TIP3 H293439 5.557 3.523 11.126 0.1343 -0.7299 0.4663 12289TIP3 OH293440 11.012 6.663 9.403 1.0090 0.5245 -0.3004 12289TIP3 H193441 11.069 6.588 9.386 -2.8515 -2.4866 -1.3891 12289TIP3 H293442 11.015 6.715 9.322 2.5732 0.7853 -0.1045 12290TIP3 OH293443 3.937 2.643 4.943 -0.5442 0.0750 0.2973 12290TIP3 H193444 4.017 2.606 4.980 0.3696 -1.0366 -2.4930 12290TIP3 H293445 3.871 2.575 4.955 -0.9025 0.6697 1.8842 12291TIP3 OH293446 8.319 3.868 12.996 0.3909 0.3178 0.3379 12291TIP3 H193447 8.345 3.803 13.061 0.0529 1.7922 2.0363 12291TIP3 H293448 8.372 3.945 13.017 0.7356 0.6529 -1.5619 12292TIP3 OH293449 3.751 4.078 1.230 -0.2845 -0.1947 0.4842 12292TIP3 H193450 3.786 4.009 1.287 -0.6862 0.6977 1.8534 12292TIP3 H293451 3.735 4.152 1.289 -4.0951 -0.3682 -0.0851 12293TIP3 OH293452 1.533 2.896 0.627 -0.1889 0.3709 0.3393 12293TIP3 H193453 1.457 2.858 0.672 -1.6615 1.9496 -0.6899 12293TIP3 H293454 1.533 2.854 0.541 -2.1792 2.8945 -1.0296 12294TIP3 OH293455 10.604 0.620 4.489 -0.2405 0.6069 0.3363 12294TIP3 H193456 10.516 0.649 4.466 0.3973 1.5766 -0.9988 12294TIP3 H293457 10.662 0.689 4.458 1.0227 -0.1257 0.9578 12295TIP3 OH293458 3.506 3.759 9.769 0.0717 -0.4264 0.2301 12295TIP3 H193459 3.463 3.674 9.783 -0.4712 -0.1321 0.3556 12295TIP3 H293460 3.441 3.824 9.797 -1.0189 0.2330 -3.3083 12296TIP3 OH293461 7.929 4.108 0.468 0.0565 0.1030 0.6467 12296TIP3 H193462 7.918 4.037 0.531 -2.3921 0.2187 0.4512 12296TIP3 H293463 8.024 4.120 0.462 0.4431 -1.3047 2.7154 12297TIP3 OH293464 4.993 7.185 11.386 -0.1001 0.0189 0.4059 12297TIP3 H193465 4.920 7.137 11.346 -0.0631 0.6851 -0.4900 12297TIP3 H293466 5.070 7.132 11.364 -0.1898 -0.1047 0.3874 12298TIP3 OH293467 10.567 0.474 0.140 0.6971 -0.0076 -0.1662 12298TIP3 H193468 10.614 0.428 0.070 0.0624 0.3283 -0.8320 12298TIP3 H293469 10.578 0.567 0.119 0.4328 0.0939 0.1368 12299TIP3 OH293470 1.091 6.306 0.818 -0.0466 0.5963 0.8255 12299TIP3 H193471 1.065 6.243 0.885 0.3758 0.1992 0.6226 12299TIP3 H293472 1.008 6.338 0.782 -0.2980 -1.1654 -0.2963 12300TIP3 OH293473 1.483 7.707 12.986 0.3242 -0.2643 -0.6532 12300TIP3 H193474 1.578 7.705 12.984 0.3247 -0.1235 -2.7044 12300TIP3 H293475 1.460 7.800 12.997 0.3182 -0.5447 3.5731 12301TIP3 OH293476 9.572 9.262 0.328 -0.3166 0.4424 0.7295 12301TIP3 H193477 9.559 9.179 0.374 0.2670 0.1714 0.4147 12301TIP3 H293478 9.661 9.257 0.295 -0.8734 0.4151 -0.8671 12302TIP3 OH293479 4.194 3.273 11.761 0.4018 -0.6308 -0.3162 12302TIP3 H193480 4.253 3.332 11.809 -0.4176 -1.3590 1.6843 12302TIP3 H293481 4.118 3.328 11.740 -0.1606 -0.8138 1.1393 12303TIP3 OH293482 11.193 6.047 10.834 -0.6190 -0.2498 -0.7892 12303TIP3 H193483 11.192 6.057 10.930 -0.6857 0.1816 -0.8319 12303TIP3 H293484 11.256 5.977 10.818 1.1465 1.1926 -0.5466 12304TIP3 OH293485 7.117 10.296 0.484 0.0862 -0.0293 -0.1254 12304TIP3 H193486 7.203 10.259 0.503 0.0585 -0.9144 -1.5817 12304TIP3 H293487 7.125 10.332 0.396 -1.0593 -0.1955 -0.3095 12305TIP3 OH293488 9.095 10.200 0.452 0.0475 0.2097 -0.0525 12305TIP3 H193489 9.026 10.169 0.510 -1.7753 1.1783 -1.5712 12305TIP3 H293490 9.174 10.153 0.479 -0.6561 0.6793 3.2164 12306TIP3 OH293491 4.948 2.843 10.747 0.2790 -0.2218 -0.1450 12306TIP3 H193492 4.950 2.748 10.760 1.2477 -0.0043 1.7238 12306TIP3 H293493 4.996 2.878 10.822 -1.2857 1.8190 0.0105 12307TIP3 OH293494 0.674 0.731 3.822 -0.2788 0.1018 0.0465 12307TIP3 H193495 0.733 0.739 3.897 -1.8285 -2.8289 1.7362 12307TIP3 H293496 0.619 0.810 3.827 0.2041 0.3873 1.4602 12308TIP3 OH293497 11.356 7.150 13.110 -0.3240 0.0474 -0.6534 12308TIP3 H193498 11.269 7.190 13.107 1.5533 4.9914 0.5121 12308TIP3 H293499 11.377 7.147 13.203 1.4805 1.0326 -0.9881 12309TIP3 OH293500 11.368 3.063 1.864 0.6682 -0.8393 -0.1755 12309TIP3 H193501 11.283 3.071 1.821 0.7380 -2.4205 -0.6892 12309TIP3 H293502 11.369 3.134 1.928 -0.8026 -0.4450 -0.5410 12310TIP3 OH293503 10.243 5.552 3.024 -0.1758 0.3568 0.3699 12310TIP3 H193504 10.276 5.641 3.041 0.2729 0.1663 0.5036 12310TIP3 H293505 10.249 5.542 2.929 1.3230 -0.1222 0.4965 12311TIP3 OH293506 3.127 7.998 12.535 0.0655 -0.0188 -0.3240 12311TIP3 H193507 3.092 7.918 12.573 0.0543 -0.2174 -0.7500 12311TIP3 H293508 3.186 8.033 12.602 -0.2597 -0.1521 0.0349 12312TIP3 OH293509 7.231 8.750 2.283 -0.3283 0.1487 0.4328 12312TIP3 H193510 7.182 8.706 2.214 1.2865 1.2235 -1.5057 12312TIP3 H293511 7.172 8.818 2.315 -0.3469 1.0762 -1.4672 12313TIP3 OH293512 6.358 8.986 11.441 0.4577 0.7487 0.0253 12313TIP3 H193513 6.386 9.039 11.516 -0.0601 0.9064 0.1145 12313TIP3 H293514 6.263 8.978 11.452 0.4896 0.0700 -0.1654 12314TIP3 OH293515 0.369 10.558 1.761 -0.3663 0.3220 -0.3220 12314TIP3 H193516 0.426 10.634 1.761 0.7800 -0.4584 -2.8432 12314TIP3 H293517 0.426 10.484 1.743 -1.8013 -0.8473 -0.3052 12315TIP3 OH293518 4.120 10.086 10.139 0.4334 -0.1670 0.0080 12315TIP3 H193519 4.060 10.113 10.070 -1.0952 -1.4619 0.7630 12315TIP3 H293520 4.072 10.105 10.220 1.4788 -0.2863 0.6652 12316TIP3 OH293521 6.606 6.062 0.716 -0.3123 -0.6005 -0.2286 12316TIP3 H193522 6.574 5.991 0.661 0.3321 -1.6225 0.6553 12316TIP3 H293523 6.636 6.129 0.655 -4.4737 0.7054 -1.1502 12317TIP3 OH293524 9.033 10.360 11.450 -0.1411 0.0124 0.3301 12317TIP3 H193525 9.012 10.453 11.443 -1.4157 -0.0527 2.4486 12317TIP3 H293526 9.092 10.354 11.525 -0.4140 -0.9280 0.4814 12318TIP3 OH293527 5.409 1.389 12.676 0.1345 0.2449 -0.2755 12318TIP3 H193528 5.403 1.303 12.718 1.8804 -0.9661 -2.2832 12318TIP3 H293529 5.326 1.398 12.629 0.0951 -0.5889 -0.3948 12319TIP3 OH293530 4.197 1.227 10.229 -0.0313 0.3572 -0.1946 12319TIP3 H193531 4.163 1.195 10.145 1.0750 0.1713 -0.5784 12319TIP3 H293532 4.215 1.148 10.280 0.6949 0.4267 -0.3418 12320TIP3 OH293533 7.788 1.280 12.535 -0.2172 0.1834 0.1558 12320TIP3 H193534 7.771 1.324 12.618 0.6276 -1.8759 1.4952 12320TIP3 H293535 7.832 1.199 12.559 1.5245 0.2268 -2.4140 12321TIP3 OH293536 3.912 6.307 9.372 0.1198 0.2509 0.0726 12321TIP3 H193537 3.843 6.354 9.419 -1.0962 0.8923 -2.2380 12321TIP3 H293538 3.981 6.373 9.360 0.1771 0.2526 0.3883 12322TIP3 OH293539 3.842 3.076 10.551 0.0913 -0.3512 0.2497 12322TIP3 H193540 3.905 3.147 10.567 1.5355 -1.6355 0.5219 12322TIP3 H293541 3.872 3.036 10.470 -0.1998 -1.1641 0.5332 12323TIP3 OH293542 11.174 11.250 3.091 -0.1633 -0.0040 -0.6945 12323TIP3 H193543 11.244 11.184 3.097 -1.3557 -1.2415 0.1150 12323TIP3 H293544 11.215 11.330 3.124 0.4945 -1.0312 1.1495 12324TIP3 OH293545 6.140 7.209 12.370 1.3311 -0.3604 -0.6604 12324TIP3 H193546 6.133 7.235 12.461 0.0892 -3.0209 0.0984 12324TIP3 H293547 6.215 7.149 12.367 0.5943 -1.2859 -1.0940 12325TIP3 OH293548 9.980 3.701 12.537 0.0312 -0.2742 -0.3133 12325TIP3 H193549 9.891 3.726 12.561 -0.2343 -0.4903 -1.0463 12325TIP3 H293550 9.979 3.699 12.442 0.9854 0.2947 -0.3464 12326TIP3 OH293551 2.888 9.307 2.082 -0.2400 0.1341 0.0121 12326TIP3 H193552 2.835 9.323 2.160 -1.1075 -0.7651 -0.3680 12326TIP3 H293553 2.925 9.392 2.060 -1.0489 0.6591 0.6380 12327TIP3 OH293554 10.096 10.045 10.138 0.1958 0.6473 -0.2636 12327TIP3 H193555 10.142 9.977 10.188 -2.8833 0.1856 2.3017 12327TIP3 H293556 10.150 10.123 10.149 1.2669 -0.2258 1.1254 12328TIP3 OH293557 2.158 0.355 1.697 -0.0417 0.0841 -0.3190 12328TIP3 H193558 2.063 0.365 1.708 0.1859 1.5828 0.4562 12328TIP3 H293559 2.193 0.358 1.785 0.7491 -0.4052 -0.6106 12329TIP3 OH293560 6.816 6.727 12.070 -0.2947 0.2406 0.1495 12329TIP3 H193561 6.772 6.725 12.155 1.4053 0.6806 1.0954 12329TIP3 H293562 6.757 6.778 12.014 -0.1491 2.5466 1.9088 12330TIP3 OH293563 1.284 9.830 12.588 -0.3840 0.6389 1.4327 12330TIP3 H193564 1.245 9.916 12.571 1.7261 1.5530 0.9059 12330TIP3 H293565 1.342 9.815 12.513 -0.5559 -1.1731 1.6241 12331TIP3 OH293566 2.867 9.454 12.601 0.1819 0.0670 -0.1984 12331TIP3 H193567 2.949 9.492 12.633 0.1082 -0.8972 1.2236 12331TIP3 H293568 2.842 9.510 12.527 0.4043 2.3604 1.3600 12332TIP3 OH293569 1.848 9.555 1.792 0.0033 0.3302 0.1302 12332TIP3 H193570 1.931 9.535 1.836 0.3047 0.5775 -0.3155 12332TIP3 H293571 1.873 9.609 1.717 -0.6750 1.4903 0.7009 12333TIP3 OH293572 2.701 5.568 1.133 -0.2717 0.3290 0.5383 12333TIP3 H193573 2.657 5.548 1.216 -0.2573 1.7757 0.9138 12333TIP3 H293574 2.684 5.491 1.078 -1.8409 0.1168 1.2575 12334TIP3 OH293575 8.814 1.771 1.794 0.0066 -0.2505 -0.2382 12334TIP3 H193576 8.893 1.769 1.848 -0.3091 -0.7219 0.2182 12334TIP3 H293577 8.807 1.684 1.757 -1.0228 -0.6420 0.8139 12335TIP3 OH293578 6.698 2.115 0.186 0.1528 0.2138 0.0539 12335TIP3 H193579 6.749 2.049 0.233 2.7660 1.7454 -0.4706 12335TIP3 H293580 6.762 2.164 0.136 -1.7959 2.5938 -0.2861 12336TIP3 OH293581 6.166 6.207 4.334 -0.1253 -0.3069 0.4371 12336TIP3 H193582 6.213 6.124 4.333 -1.1397 -0.9094 1.0867 12336TIP3 H293583 6.233 6.273 4.317 0.8656 -1.1737 0.8892 12337TIP3 OH293584 3.608 0.652 2.550 0.3188 0.0505 0.3117 12337TIP3 H193585 3.681 0.593 2.533 -1.4220 -2.3837 0.7236 12337TIP3 H293586 3.584 0.687 2.464 -0.9255 -2.8258 -0.6218 12338TIP3 OH293587 7.948 5.033 8.327 -0.1364 -0.3471 -0.0775 12338TIP3 H193588 8.024 5.089 8.312 0.2112 -0.1923 1.9478 12338TIP3 H293589 7.877 5.074 8.277 0.1554 1.8325 1.1866 12339TIP3 OH293590 10.046 8.160 11.607 0.6689 -0.1960 -0.2383 12339TIP3 H193591 9.979 8.100 11.573 0.2900 0.6837 -1.1022 12339TIP3 H293592 10.012 8.247 11.587 1.3786 0.3023 0.6671 12340TIP3 OH293593 6.630 10.816 1.417 -0.3157 -0.6349 -0.3098 12340TIP3 H193594 6.656 10.901 1.452 -2.1618 -0.2145 0.1071 12340TIP3 H293595 6.624 10.759 1.493 -1.3738 -0.5146 -0.2970 12341TIP3 OH293596 0.102 9.703 3.061 -0.4578 -0.2804 -0.0609 12341TIP3 H193597 0.104 9.787 3.107 -1.5354 0.0473 -0.5743 12341TIP3 H293598 0.149 9.643 3.119 0.5615 0.7294 0.1866 12342TIP3 OH293599 2.476 4.155 1.696 0.6084 0.2074 -0.3091 12342TIP3 H193600 2.567 4.133 1.676 0.2167 -4.0356 1.4232 12342TIP3 H293601 2.426 4.127 1.619 0.5894 0.6358 -0.4543 12343TIP3 OH293602 2.262 9.175 12.674 0.1550 -0.0748 0.3890 12343TIP3 H193603 2.303 9.100 12.629 -0.8079 -0.9676 0.9455 12343TIP3 H293604 2.255 9.242 12.606 -0.2521 -0.9968 -0.5278 12344TIP3 OH293605 8.045 1.028 10.063 -0.7537 0.1096 0.3661 12344TIP3 H193606 8.075 1.101 10.118 0.9256 -2.0487 2.5187 12344TIP3 H293607 7.956 1.054 10.036 -1.1621 1.9042 3.0256 12345TIP3 OH293608 11.322 10.601 12.394 -0.1699 0.2239 0.2422 12345TIP3 H193609 11.258 10.539 12.360 0.1022 -0.1224 0.3509 12345TIP3 H293610 11.406 10.568 12.362 -0.0742 0.8551 -0.1749 12346TIP3 OH293611 0.944 6.791 0.631 1.3024 -0.0999 -0.5089 12346TIP3 H193612 1.011 6.858 0.613 0.4069 0.9125 -0.1400 12346TIP3 H293613 0.983 6.737 0.699 1.2779 1.2424 0.6210 12347TIP3 OH293614 4.831 3.229 2.367 -0.0929 0.0893 0.0180 12347TIP3 H193615 4.870 3.188 2.289 0.1697 0.2070 0.0859 12347TIP3 H293616 4.750 3.181 2.381 -0.8482 0.9820 -1.1536 12348TIP3 OH293617 6.955 10.109 12.982 0.2475 -0.3791 0.3260 12348TIP3 H193618 6.876 10.059 13.003 0.4025 -1.0959 -0.7311 12348TIP3 H293619 6.924 10.199 12.968 -0.3333 -0.5894 0.2449 12349TIP3 OH293620 7.962 4.172 -0.010 0.0593 0.3566 -0.0916 12349TIP3 H193621 7.995 4.085 0.014 1.9046 0.9022 -0.4747 12349TIP3 H293622 7.981 4.226 0.067 -1.5741 0.3368 0.3557 12350TIP3 OH293623 3.012 0.674 12.671 0.3331 -0.0294 -0.2638 12350TIP3 H193624 3.063 0.593 12.669 -1.3421 -1.1645 0.3101 12350TIP3 H293625 3.049 0.728 12.601 0.9649 -1.6330 -1.2250 12351TIP3 OH293626 0.126 3.330 2.576 0.2923 0.0905 0.0445 12351TIP3 H193627 0.197 3.393 2.560 1.2759 -1.2906 -1.2618 12351TIP3 H293628 0.105 3.295 2.490 1.0571 -2.6831 0.8683 12352TIP3 OH293629 10.105 4.257 10.351 0.6996 -0.1190 0.1737 12352TIP3 H193630 10.038 4.209 10.400 -1.1882 1.9112 -0.2284 12352TIP3 H293631 10.079 4.349 10.360 1.4503 0.5064 -2.8842 12353TIP3 OH293632 9.933 9.111 2.476 -0.2270 -0.3521 -0.0639 12353TIP3 H193633 9.936 9.040 2.411 -1.3772 -0.3387 -0.1500 12353TIP3 H293634 9.884 9.181 2.433 0.9219 0.5267 0.0145 12354TIP3 OH293635 10.581 3.260 12.498 -0.4795 0.0700 -0.4404 12354TIP3 H193636 10.628 3.178 12.516 -0.1745 -0.2977 -2.6541 12354TIP3 H293637 10.490 3.241 12.520 -0.3264 -0.6854 -0.4266 12355TIP3 OH293638 3.863 6.288 3.158 -0.0286 -0.2383 0.4269 12355TIP3 H193639 3.845 6.300 3.064 -1.2284 -0.4538 0.6116 12355TIP3 H293640 3.776 6.284 3.198 0.4750 -0.3305 1.5319 12356TIP3 OH293641 0.868 8.379 3.683 -0.2391 0.7010 -0.2611 12356TIP3 H193642 0.816 8.338 3.751 1.4962 -0.7319 0.2923 12356TIP3 H293643 0.810 8.384 3.607 -1.2017 -0.7626 0.3469 12357TIP3 OH293644 5.325 7.230 9.940 -0.2321 0.7263 -0.6572 12357TIP3 H193645 5.280 7.291 9.997 -1.7662 -0.1090 -0.9167 12357TIP3 H293646 5.282 7.146 9.955 0.2316 0.2003 -2.0260 12358TIP3 OH293647 2.697 1.599 4.015 -0.2624 -0.5291 -0.4587 12358TIP3 H193648 2.769 1.616 4.076 -0.1326 1.1961 -1.0358 12358TIP3 H293649 2.670 1.510 4.035 1.0128 -0.6750 0.8317 12359TIP3 OH293650 9.816 6.557 1.718 0.1261 -0.0631 0.1113 12359TIP3 H193651 9.802 6.547 1.624 0.6515 0.2510 -0.0069 12359TIP3 H293652 9.830 6.468 1.750 -1.2208 -0.2979 0.0969 12360TIP3 OH293653 4.698 9.745 10.751 0.0752 0.0917 -0.5507 12360TIP3 H193654 4.633 9.804 10.791 -0.8876 0.2962 -2.3160 12360TIP3 H293655 4.774 9.800 10.735 -0.7730 0.8938 -2.0723 12361TIP3 OH293656 1.694 4.627 9.586 0.2148 0.5756 0.1529 12361TIP3 H193657 1.762 4.600 9.525 -0.1882 0.6598 -0.3421 12361TIP3 H293658 1.616 4.578 9.558 -0.0611 0.8853 0.3710 12362TIP3 OH293659 0.206 3.095 10.982 -0.1826 -0.5564 0.0165 12362TIP3 H193660 0.119 3.129 10.964 0.4764 0.4933 -1.3860 12362TIP3 H293661 0.257 3.118 10.905 1.5010 -0.6182 1.0655 12363TIP3 OH293662 7.613 11.599 4.438 -0.7412 -0.6781 0.0293 12363TIP3 H193663 7.612 11.695 4.437 -0.3771 -0.6731 -0.2323 12363TIP3 H293664 7.598 11.575 4.530 -1.4122 -0.3819 -0.0023 12364TIP3 OH293665 7.816 8.338 2.375 -0.1092 -0.0134 0.1414 12364TIP3 H193666 7.838 8.399 2.304 0.1638 0.9482 1.0186 12364TIP3 H293667 7.888 8.275 2.376 -0.4571 -0.4334 -0.8650 12365TIP3 OH293668 8.216 10.484 0.483 -0.0249 0.5402 -0.3669 12365TIP3 H193669 8.231 10.519 0.395 -0.5043 0.0808 -0.6354 12365TIP3 H293670 8.157 10.410 0.470 1.0948 -0.4841 0.1748 12366TIP3 OH293671 4.664 6.415 11.932 0.5250 -0.0070 -0.1797 12366TIP3 H193672 4.599 6.345 11.935 0.2627 0.2616 0.5894 12366TIP3 H293673 4.704 6.415 12.019 1.9442 -0.5203 -0.7983 12367TIP3 OH293674 0.808 5.244 4.103 -0.2086 0.8910 0.4232 12367TIP3 H193675 0.890 5.224 4.057 0.4075 0.4519 1.6777 12367TIP3 H293676 0.830 5.238 4.196 -1.8562 -0.0010 0.7974 12368TIP3 OH293677 10.951 1.955 10.537 -0.1806 0.4517 -0.8005 12368TIP3 H193678 10.976 1.993 10.621 -0.1113 1.0890 -1.1071 12368TIP3 H293679 11.030 1.960 10.484 0.1908 -1.2444 -0.4645 12369TIP3 OH293680 4.049 3.139 1.202 -0.1923 0.2540 -0.2355 12369TIP3 H193681 4.117 3.205 1.219 0.9568 -1.0146 0.2564 12369TIP3 H293682 4.034 3.100 1.288 0.8934 -1.7463 -0.8996 12370TIP3 OH293683 2.333 6.715 12.432 -0.6418 0.5172 -0.3196 12370TIP3 H193684 2.408 6.697 12.374 -0.2117 0.8622 0.1211 12370TIP3 H293685 2.372 6.758 12.508 -1.1524 -0.2908 0.4089 12371TIP3 OH293686 9.800 10.786 0.766 -0.0709 -0.0580 -0.0708 12371TIP3 H193687 9.725 10.831 0.804 1.1097 1.0766 1.0507 12371TIP3 H293688 9.806 10.820 0.677 -1.2150 -0.5994 -0.3647 12372TIP3 OH293689 9.315 7.093 3.535 0.0471 0.8097 0.6402 12372TIP3 H193690 9.255 7.056 3.599 0.5664 -1.4321 -0.0813 12372TIP3 H293691 9.377 7.023 3.517 1.7441 2.4138 -0.0620 12373TIP3 OH293692 5.782 5.340 1.196 -0.1502 -0.5424 0.3315 12373TIP3 H193693 5.807 5.270 1.256 -0.1970 -0.0904 0.8889 12373TIP3 H293694 5.687 5.331 1.186 -0.2922 -0.0510 1.0825 12374TIP3 OH293695 6.926 3.598 1.625 0.0694 -0.7916 -0.5956 12374TIP3 H193696 6.839 3.621 1.655 0.9669 0.5847 1.0857 12374TIP3 H293697 6.975 3.579 1.704 1.7026 -0.0541 -1.3804 12375TIP3 OH293698 11.635 7.041 8.542 -0.0226 0.3291 0.1295 12375TIP3 H193699 11.654 7.031 8.448 -0.4479 -1.0474 0.1695 12375TIP3 H293700 11.708 7.093 8.576 1.0570 -0.6316 -0.6422 12376TIP3 OH293701 2.476 1.435 0.143 0.1608 -0.2317 0.3436 12376TIP3 H193702 2.460 1.371 0.073 -1.0446 -0.5293 0.8768 12376TIP3 H293703 2.428 1.401 0.218 -2.0514 2.2057 0.1524 12377TIP3 OH293704 11.620 10.832 10.972 0.3729 -0.3360 -0.1032 12377TIP3 H193705 11.568 10.909 10.995 0.6395 0.2984 -1.5027 12377TIP3 H293706 11.706 10.867 10.951 0.5228 -1.0317 -0.6772 12378TIP3 OH293707 0.178 2.769 3.859 -0.2677 -0.1547 -0.6891 12378TIP3 H193708 0.245 2.712 3.820 1.2615 1.4165 -0.5166 12378TIP3 H293709 0.127 2.712 3.916 0.1238 -1.6626 -1.7888 12379TIP3 OH293710 8.596 6.027 3.053 0.5948 0.5196 -0.3017 12379TIP3 H193711 8.671 6.066 3.007 0.4109 -0.0200 -1.0799 12379TIP3 H293712 8.591 6.075 3.136 2.3938 -0.0615 0.1896 12380TIP3 OH293713 8.907 10.512 2.146 0.2153 0.2341 -0.3594 12380TIP3 H193714 8.929 10.556 2.064 -0.3744 -0.8333 -1.1243 12380TIP3 H293715 8.838 10.450 2.121 -0.0767 0.0003 0.9807 12381TIP3 OH293716 4.657 2.990 10.278 -0.2232 -0.3322 0.0616 12381TIP3 H193717 4.725 3.038 10.326 -0.8024 -0.5906 1.1650 12381TIP3 H293718 4.666 2.900 10.308 -0.0020 -0.6787 -1.0157 12382TIP3 OH293719 10.355 9.404 4.622 -0.0275 -0.6780 -0.3670 12382TIP3 H193720 10.372 9.338 4.554 -1.8373 -0.6587 -0.8665 12382TIP3 H293721 10.265 9.389 4.648 0.4718 -0.3585 1.7302 12383TIP3 OH293722 11.740 3.914 10.981 0.0903 -0.1822 0.3428 12383TIP3 H193723 11.782 3.993 10.948 0.4273 -0.0766 1.0130 12383TIP3 H293724 11.656 3.911 10.936 0.9663 -0.6299 -1.3537 12384TIP3 OH293725 6.394 5.003 11.077 -0.0227 -0.0037 0.1534 12384TIP3 H193726 6.379 5.012 11.171 -0.7787 0.6481 -0.0246 12384TIP3 H293727 6.340 5.071 11.037 -1.5157 -1.7152 -0.8851 12385TIP3 OH293728 10.537 0.114 12.832 0.3341 -0.1260 -0.6060 12385TIP3 H193729 10.531 0.132 12.738 0.9393 0.2569 -0.5777 12385TIP3 H293730 10.629 0.127 12.853 0.0833 0.5109 0.1784 12386TIP3 OH293731 5.064 6.663 11.748 0.4463 -0.3230 -0.0019 12386TIP3 H193732 5.096 6.574 11.735 0.3475 -0.0680 -2.2688 12386TIP3 H293733 4.976 6.663 11.711 -0.1214 0.3866 1.2773 12387TIP3 OH293734 8.845 7.825 4.530 0.3599 0.4944 -0.5036 12387TIP3 H193735 8.782 7.773 4.581 1.1186 1.8073 1.9477 12387TIP3 H293736 8.887 7.762 4.472 -2.9552 -0.4819 -2.0962 12388TIP3 OH293737 7.496 11.682 0.160 0.3070 -0.1745 0.2856 12388TIP3 H193738 7.514 11.776 0.168 -0.2679 -0.1833 2.5236 12388TIP3 H293739 7.569 11.648 0.108 0.0585 1.6083 -1.3559 12389TIP3 OH293740 10.822 8.999 11.890 0.0896 0.0788 -0.3186 12389TIP3 H193741 10.875 9.055 11.834 0.3282 1.4131 1.1811 12389TIP3 H293742 10.852 9.017 11.979 -2.2015 0.1624 0.5175 12390TIP3 OH293743 4.634 8.843 2.162 -0.0403 -0.6211 0.2665 12390TIP3 H193744 4.618 8.870 2.072 0.2042 0.9408 0.6474 12390TIP3 H293745 4.728 8.822 2.164 -0.1095 -0.9557 0.0955 12391TIP3 OH293746 6.681 2.202 11.330 0.0806 0.0857 -0.1880 12391TIP3 H193747 6.609 2.157 11.375 -0.5784 1.3191 0.0242 12391TIP3 H293748 6.654 2.203 11.238 -0.0437 0.3120 -0.1485 12392TIP3 OH293749 3.516 2.549 10.806 -0.6509 0.7233 0.1164 12392TIP3 H193750 3.463 2.578 10.881 -1.6997 1.5983 -0.9173 12392TIP3 H293751 3.579 2.620 10.792 0.0725 0.2037 0.6274 12393TIP3 OH293752 4.284 7.986 0.989 -0.7099 -0.2290 0.4376 12393TIP3 H193753 4.292 7.892 1.005 0.8168 -0.5572 -1.8353 12393TIP3 H293754 4.204 7.994 0.937 -0.8991 -0.2378 0.7227 12394TIP3 OH293755 11.347 2.808 3.825 -0.2631 0.3166 -0.4541 12394TIP3 H193756 11.274 2.867 3.843 -0.6417 -0.6894 1.6346 12394TIP3 H293757 11.425 2.860 3.845 -0.4578 0.9390 -1.2692 12395TIP3 OH293758 7.259 8.887 12.034 -0.0700 -0.3482 -0.0495 12395TIP3 H193759 7.191 8.924 11.978 -0.8698 -0.4092 0.8399 12395TIP3 H293760 7.335 8.944 12.021 0.0126 -0.8068 -1.7319 12396TIP3 OH293761 9.678 0.488 9.464 -0.2911 -0.0012 0.1419 12396TIP3 H193762 9.638 0.450 9.386 3.1344 -0.6367 -1.5030 12396TIP3 H293763 9.647 0.433 9.536 0.0409 -2.4091 -1.4333 12397TIP3 OH293764 10.605 11.062 8.773 -0.5829 0.5197 0.3045 12397TIP3 H193765 10.683 11.114 8.793 1.1543 -1.8119 -0.0653 12397TIP3 H293766 10.625 11.022 8.688 -1.0035 -2.2126 1.4193 12398TIP3 OH293767 5.844 9.252 1.137 0.2981 -0.3458 0.3538 12398TIP3 H193768 5.805 9.299 1.063 -1.3603 -1.1238 0.6922 12398TIP3 H293769 5.799 9.168 1.138 0.6991 -0.5632 1.9179 12399TIP3 OH293770 6.250 4.603 12.576 -0.1461 0.1677 0.8790 12399TIP3 H193771 6.339 4.578 12.552 -0.3227 -0.7567 1.1529 12399TIP3 H293772 6.211 4.634 12.494 0.5822 1.0971 0.8657 12400TIP3 OH293773 8.903 10.320 11.223 -0.5560 1.1350 0.4384 12400TIP3 H193774 8.948 10.319 11.308 1.3501 -2.6483 -0.4167 12400TIP3 H293775 8.811 10.311 11.246 -0.0809 0.0553 2.1442 12401TIP3 OH293776 10.220 4.337 12.609 0.5541 -0.4487 -0.2129 12401TIP3 H193777 10.223 4.242 12.617 3.0125 -0.5545 -1.5614 12401TIP3 H293778 10.308 4.367 12.632 0.0246 1.4436 -0.4273 12402TIP3 OH293779 8.286 0.627 1.439 0.2440 -0.0544 0.2686 12402TIP3 H193780 8.381 0.640 1.433 0.0642 0.5161 -2.3454 12402TIP3 H293781 8.276 0.532 1.443 0.9110 -0.2783 -1.9374 12403TIP3 OH293782 4.048 9.420 2.579 -0.2779 0.2496 -0.2006 12403TIP3 H193783 3.984 9.365 2.534 -0.5750 0.1392 0.3456 12403TIP3 H293784 4.009 9.438 2.665 0.7390 -0.4544 0.4467 12404TIP3 OH293785 4.297 10.667 9.211 0.3827 -0.1383 -0.0223 12404TIP3 H193786 4.278 10.630 9.125 0.7216 -0.1933 -0.0746 12404TIP3 H293787 4.240 10.619 9.270 0.7193 -0.6596 -0.1100 12405TIP3 OH293788 9.079 6.940 4.329 0.3094 0.0873 -0.1661 12405TIP3 H193789 9.147 6.891 4.282 0.7240 1.0285 -0.5869 12405TIP3 H293790 9.002 6.934 4.272 0.7379 1.0119 -0.8781 12406TIP3 OH293791 8.023 4.411 13.067 0.2385 0.1295 0.5575 12406TIP3 H193792 7.977 4.327 13.072 1.2701 -0.4830 0.1202 12406TIP3 H293793 8.111 4.389 13.037 0.1199 1.5103 -0.9570 12407TIP3 OH293794 1.250 1.640 12.532 0.1597 0.6014 -0.0351 12407TIP3 H193795 1.207 1.556 12.519 -0.5194 1.0786 -0.9197 12407TIP3 H293796 1.250 1.652 12.627 -0.6975 0.0913 0.0389 12408TIP3 OH293797 2.459 5.774 12.940 -0.5752 -0.2831 -0.2191 12408TIP3 H193798 2.397 5.721 12.890 1.2807 -2.4456 -0.3923 12408TIP3 H293799 2.542 5.726 12.934 0.9879 2.1458 0.5177 12409TIP3 OH293800 2.109 8.924 4.483 0.7587 0.1049 0.2586 12409TIP3 H193801 2.070 9.001 4.524 2.5457 0.9659 0.4524 12409TIP3 H293802 2.158 8.959 4.408 2.4432 -0.6624 0.9410 12410TIP3 OH293803 6.316 10.267 1.934 -0.1668 -0.0040 -0.0640 12410TIP3 H193804 6.319 10.174 1.958 -0.5788 0.0892 0.3793 12410TIP3 H293805 6.252 10.305 1.995 -1.5095 0.2002 -1.5145 12411TIP3 OH293806 6.145 3.157 1.167 0.9601 -0.0305 0.0992 12411TIP3 H193807 6.084 3.114 1.228 -0.3850 2.4861 0.6790 12411TIP3 H293808 6.223 3.174 1.220 0.5646 0.3507 0.5796 12412TIP3 OH293809 1.052 5.334 9.653 -0.0815 0.0793 -0.0887 12412TIP3 H193810 1.106 5.400 9.697 -0.3218 0.6069 -0.5735 12412TIP3 H293811 1.115 5.270 9.620 0.0543 -0.9655 1.9809 12413TIP3 OH293812 1.894 0.760 10.293 -0.0297 -0.8994 0.0015 12413TIP3 H193813 1.848 0.782 10.374 -0.5481 0.2190 -0.5715 12413TIP3 H293814 1.858 0.820 10.228 0.3027 -1.8505 -1.0900 12414TIP3 OH293815 1.529 11.034 2.002 0.1235 0.0964 -0.0521 12414TIP3 H193816 1.520 11.125 1.976 2.0474 -0.3897 -2.8778 12414TIP3 H293817 1.586 11.036 2.080 0.9964 1.2777 -0.6957 12415TIP3 OH293818 3.890 6.298 11.979 -0.1132 -0.2125 0.2478 12415TIP3 H193819 3.906 6.272 11.888 -1.5735 -0.3797 0.0179 12415TIP3 H293820 3.912 6.392 11.981 -0.0726 -0.2067 -0.2699 12416TIP3 OH293821 8.069 8.493 4.376 0.0890 0.3841 -0.2677 12416TIP3 H193822 8.052 8.554 4.448 1.2566 0.1338 0.2470 12416TIP3 H293823 8.142 8.438 4.408 -0.6052 -0.9574 -0.9009 12417TIP3 OH293824 4.705 8.001 10.325 0.2828 -0.0044 -0.1656 12417TIP3 H193825 4.736 8.088 10.347 0.8748 -0.1540 -0.3943 12417TIP3 H293826 4.684 7.961 10.409 1.2067 -0.0812 0.0423 12418TIP3 OH293827 3.373 7.175 3.271 0.2355 0.6321 0.1956 12418TIP3 H193828 3.282 7.156 3.250 0.3957 1.3115 -1.2527 12418TIP3 H293829 3.419 7.091 3.258 -0.4873 -0.3961 3.3680 12419TIP3 OH293830 10.474 9.169 3.261 0.0986 -0.2246 -0.4845 12419TIP3 H193831 10.468 9.109 3.187 -0.8378 0.7927 -1.2679 12419TIP3 H293832 10.479 9.256 3.222 -0.6566 0.3592 0.6410 12420TIP3 OH293833 8.625 9.986 8.056 0.2640 0.1295 0.5386 12420TIP3 H193834 8.668 9.901 8.056 0.6661 0.2652 -1.7795 12420TIP3 H293835 8.690 10.046 8.021 -1.3599 0.5214 -2.1187 12421TIP3 OH293836 6.998 8.298 1.309 0.2736 -0.3021 -0.3938 12421TIP3 H193837 7.023 8.279 1.400 -0.2959 1.3403 0.1390 12421TIP3 H293838 7.080 8.303 1.261 0.5405 -2.1715 -0.2108 12422TIP3 OH293839 3.750 3.477 12.565 0.2158 0.1442 0.0534 12422TIP3 H193840 3.658 3.489 12.586 0.6782 0.3858 2.1056 12422TIP3 H293841 3.796 3.492 12.647 2.0926 -0.0450 -0.9065 12423TIP3 OH293842 1.503 7.840 2.630 -0.4834 -0.6402 -0.5497 12423TIP3 H193843 1.496 7.930 2.600 -1.6666 -0.2709 0.6898 12423TIP3 H293844 1.425 7.797 2.594 -0.5577 -0.8430 -0.1570 12424TIP3 OH293845 0.813 0.632 1.593 1.1044 -0.0661 -0.3642 12424TIP3 H193846 0.761 0.686 1.653 1.2025 -1.6217 1.1792 12424TIP3 H293847 0.767 0.639 1.509 0.2045 1.0848 0.1901 12425TIP3 OH293848 1.992 6.481 10.392 -0.3967 0.9121 0.3952 12425TIP3 H193849 2.067 6.475 10.333 0.2704 -0.1598 1.3135 12425TIP3 H293850 2.027 6.524 10.470 -0.2946 -1.0623 1.4779 12426TIP3 OH293851 1.336 4.826 13.080 0.3543 0.0841 0.2870 12426TIP3 H193852 1.371 4.788 13.000 -0.6471 0.1190 -0.1922 12426TIP3 H293853 1.263 4.769 13.104 -0.5279 1.1084 0.1166 12427TIP3 OH293854 10.641 4.215 2.548 0.5157 -0.2503 0.0356 12427TIP3 H193855 10.600 4.231 2.633 -0.4102 -0.7271 -0.3093 12427TIP3 H293856 10.727 4.255 2.555 0.6299 -0.6887 1.3664 12428TIP3 OH293857 10.934 6.119 3.466 0.3169 -0.5503 -0.1909 12428TIP3 H193858 10.993 6.193 3.455 2.0338 -1.7944 0.2278 12428TIP3 H293859 10.979 6.062 3.528 -1.3825 -1.5254 0.2069 12429TIP3 OH293860 9.075 8.621 11.350 -0.5694 -0.9943 -0.2815 12429TIP3 H193861 9.167 8.633 11.327 -0.7776 -1.4860 -1.4611 12429TIP3 H293862 9.030 8.611 11.266 -2.0515 1.3629 0.1222 12430TIP3 OH293863 8.183 0.210 0.609 0.1512 -0.3177 -0.6840 12430TIP3 H193864 8.138 0.143 0.660 -1.0816 1.5788 0.8168 12430TIP3 H293865 8.263 0.229 0.659 -1.0485 1.5281 0.6425 12431TIP3 OH293866 8.097 1.100 2.853 -0.5536 -0.2735 -0.4148 12431TIP3 H193867 8.164 1.168 2.846 -1.2026 0.6286 1.3637 12431TIP3 H293868 8.015 1.144 2.832 -0.7881 -0.9790 -1.0225 12432TIP3 OH293869 8.149 4.159 10.398 -0.3794 -0.2083 -0.0651 12432TIP3 H193870 8.215 4.105 10.441 0.8347 0.0892 -1.4617 12432TIP3 H293871 8.066 4.113 10.413 -0.0492 -0.1575 2.4544 12433TIP3 OH293872 5.385 8.400 11.023 0.3458 -0.1475 -0.3542 12433TIP3 H193873 5.464 8.348 11.009 1.0533 0.4631 1.1358 12433TIP3 H293874 5.352 8.372 11.108 -1.2482 -0.5898 -1.0620 12434TIP3 OH293875 7.425 2.069 13.071 -0.1397 -0.6354 -0.3304 12434TIP3 H193876 7.407 2.027 12.987 0.3530 0.3671 -0.9523 12434TIP3 H293877 7.469 2.151 13.049 -1.6974 0.5707 0.8332 12435TIP3 OH293878 11.300 8.568 8.627 -0.0373 -0.2293 -0.4150 12435TIP3 H193879 11.347 8.494 8.589 1.5256 -0.5387 1.9107 12435TIP3 H293880 11.225 8.528 8.671 -0.7562 -0.0822 -1.4725 12436TIP3 OH293881 11.237 0.198 8.672 0.5298 0.1962 0.4942 12436TIP3 H193882 11.222 0.111 8.636 1.0044 -0.4880 1.8808 12436TIP3 H293883 11.179 0.255 8.621 0.3205 -0.8939 -0.5307 12437TIP3 OH293884 5.361 4.175 3.942 -0.2890 -0.6848 -0.5427 12437TIP3 H193885 5.317 4.095 3.970 -0.0986 -0.0664 1.7523 12437TIP3 H293886 5.453 4.151 3.936 -0.0273 -0.3810 1.5188 12438TIP3 OH293887 7.692 10.417 10.230 -0.0669 0.0924 0.6091 12438TIP3 H193888 7.752 10.470 10.178 0.7217 -0.8664 0.5041 12438TIP3 H293889 7.746 10.380 10.300 -0.2895 -1.5603 -0.0418 12439TIP3 OH293890 9.602 10.831 1.554 -0.3243 -0.3756 0.2963 12439TIP3 H193891 9.533 10.813 1.619 -1.5242 0.2868 -0.7512 12439TIP3 H293892 9.581 10.918 1.521 -0.1125 -0.9518 -1.4322 12440TIP3 OH293893 10.349 2.930 12.197 -0.3241 0.5603 -0.0900 12440TIP3 H193894 10.407 3.006 12.191 -0.4358 0.6195 -0.4349 12440TIP3 H293895 10.370 2.877 12.121 0.1696 -0.0584 0.4731 12441TIP3 OH293896 8.235 7.124 10.877 1.0915 -0.1817 0.2821 12441TIP3 H193897 8.212 7.215 10.856 0.8595 -0.1340 0.7247 12441TIP3 H293898 8.329 7.119 10.857 1.0857 0.1286 0.1601 12442TIP3 OH293899 5.302 1.860 9.537 0.1011 -0.1851 0.3450 12442TIP3 H193900 5.308 1.954 9.554 -0.7600 -0.2629 1.2012 12442TIP3 H293901 5.238 1.853 9.467 -0.3337 -0.1594 0.7326 12443TIP3 OH293902 0.431 7.478 0.710 -0.2218 -0.4914 -0.1729 12443TIP3 H193903 0.340 7.495 0.686 -0.3826 -1.3646 -0.2056 12443TIP3 H293904 0.483 7.521 0.642 -0.5106 2.1386 1.1160 12444TIP3 OH293905 2.491 3.898 4.532 -0.5564 -0.0295 0.5636 12444TIP3 H193906 2.487 3.828 4.467 -0.8594 -0.8969 1.4904 12444TIP3 H293907 2.403 3.901 4.570 0.0148 -0.6536 2.0435 12445TIP3 OH293908 8.220 1.172 1.021 -0.4668 -0.0706 -0.4872 12445TIP3 H193909 8.152 1.191 0.956 -1.7662 -1.6707 0.3133 12445TIP3 H293910 8.188 1.211 1.102 -0.7694 -1.3818 0.0425 12446TIP3 OH293911 7.167 8.695 3.686 0.0476 -0.6890 0.3602 12446TIP3 H193912 7.253 8.666 3.654 -0.1081 -0.8840 0.1149 12446TIP3 H293913 7.115 8.615 3.691 0.1791 -0.7171 1.4618 12447TIP3 OH293914 10.015 3.718 9.564 0.5498 0.2352 0.0328 12447TIP3 H193915 10.015 3.622 9.561 -2.1018 0.1520 0.1156 12447TIP3 H293916 10.098 3.741 9.604 1.4847 -1.9984 -0.4618 12448TIP3 OH293917 6.214 0.240 4.099 -0.0156 -0.4430 0.6345 12448TIP3 H193918 6.308 0.228 4.081 -0.1067 -0.1244 -0.0673 12448TIP3 H293919 6.191 0.322 4.055 -1.0970 -1.5786 -1.0090 12449TIP3 OH293920 3.040 5.651 12.568 -0.4858 0.0429 -0.0184 12449TIP3 H193921 3.032 5.600 12.648 -3.3359 2.6570 1.5777 12449TIP3 H293922 3.124 5.624 12.530 -0.7207 -3.9639 1.8301 12450TIP3 OH293923 0.872 6.179 0.390 0.9573 -0.1962 -0.6487 12450TIP3 H193924 0.901 6.129 0.314 2.8005 0.4377 -0.4029 12450TIP3 H293925 0.919 6.262 0.385 -0.8493 0.9317 -0.1990 12451TIP3 OH293926 0.443 3.181 2.342 -0.6012 0.0001 0.2696 12451TIP3 H193927 0.464 3.087 2.346 2.5217 0.3975 -2.3428 12451TIP3 H293928 0.500 3.221 2.407 -0.4755 0.2176 0.0291 12452TIP3 OH293929 10.004 3.775 3.396 0.2059 -0.1915 0.6698 12452TIP3 H193930 9.925 3.736 3.434 -0.3183 0.4501 0.2859 12452TIP3 H293931 10.002 3.866 3.425 1.1123 -0.3028 1.1090 12453TIP3 OH293932 7.920 0.171 3.520 -0.0947 -0.5631 0.4593 12453TIP3 H193933 7.848 0.233 3.505 0.1257 -0.3369 0.3355 12453TIP3 H293934 7.999 0.218 3.492 -0.0893 -1.4665 -1.1862 12454TIP3 OH293935 10.870 11.498 11.581 0.0416 -0.3378 0.2060 12454TIP3 H193936 10.816 11.501 11.502 1.2694 -1.3748 -0.7053 12454TIP3 H293937 10.929 11.573 11.573 -0.6123 0.2412 0.7340 12455TIP3 OH293938 6.955 7.150 4.156 -0.2058 0.1930 0.6109 12455TIP3 H193939 6.906 7.175 4.078 1.0588 -1.4141 -0.7909 12455TIP3 H293940 6.903 7.079 4.196 -0.2956 0.2482 0.5908 12456TIP3 OH293941 11.368 4.605 2.782 0.1838 -0.1088 -0.2197 12456TIP3 H193942 11.425 4.629 2.708 0.6734 0.8980 0.4552 12456TIP3 H293943 11.331 4.688 2.812 1.3373 -0.2211 1.7319 12457TIP3 OH293944 1.192 4.411 3.780 -0.3727 -0.2955 0.2159 12457TIP3 H193945 1.111 4.430 3.732 -0.9449 0.5734 1.4943 12457TIP3 H293946 1.246 4.490 3.768 -0.7580 0.1721 1.4633 12458TIP3 OH293947 5.012 5.090 9.971 0.2818 0.2932 -0.1048 12458TIP3 H193948 4.986 5.181 9.989 -0.2321 -0.1547 1.5794 12458TIP3 H293949 4.953 5.037 10.025 0.8073 -1.0359 -0.7893 12459TIP3 OH293950 6.298 4.783 8.800 0.3639 0.2706 -0.4849 12459TIP3 H193951 6.221 4.729 8.785 -0.2236 0.7018 0.8255 12459TIP3 H293952 6.270 4.849 8.864 1.7434 0.5718 -0.1374 12460TIP3 OH293953 5.722 1.268 12.759 0.2577 -0.0347 0.4459 12460TIP3 H193954 5.768 1.311 12.831 1.0540 -0.9868 0.5439 12460TIP3 H293955 5.631 1.295 12.768 0.0133 -1.3194 2.7759 12461TIP3 OH293956 1.913 2.544 0.218 -0.7381 0.2866 -0.1015 12461TIP3 H193957 1.898 2.450 0.213 -1.1748 0.3977 -0.9972 12461TIP3 H293958 1.870 2.570 0.300 1.0113 -0.5668 1.1497 12462TIP3 OH293959 7.395 11.534 4.060 -0.1376 -0.0551 0.4000 12462TIP3 H193960 7.457 11.607 4.062 -0.0054 0.0256 -2.5103 12462TIP3 H293961 7.354 11.540 3.974 -1.5509 -2.3002 0.8364 12463TIP3 OH293962 4.470 5.519 11.742 0.2088 -0.2962 -0.1005 12463TIP3 H193963 4.513 5.598 11.711 1.5097 -1.4756 -1.4460 12463TIP3 H293964 4.377 5.540 11.739 0.5576 1.5479 0.6956 12464TIP3 OH293965 5.580 3.238 8.976 -0.2667 -0.2939 0.0527 12464TIP3 H193966 5.560 3.302 8.908 -0.6498 0.6915 1.0817 12464TIP3 H293967 5.500 3.185 8.983 -0.9813 0.8801 1.1154 12465TIP3 OH293968 7.590 3.545 11.267 -0.6965 0.0688 0.0261 12465TIP3 H193969 7.604 3.535 11.173 -0.6765 -3.4475 0.2615 12465TIP3 H293970 7.674 3.574 11.302 -0.1727 -0.3456 -0.8720 12466TIP3 OH293971 4.982 2.298 2.720 0.2624 0.2597 -0.0513 12466TIP3 H193972 5.056 2.359 2.722 0.7454 -0.3318 1.3107 12466TIP3 H293973 4.906 2.353 2.701 1.1311 0.7516 -2.5339 12467TIP3 OH293974 10.076 4.954 7.504 -0.3699 0.2675 -0.0129 12467TIP3 H193975 10.058 4.860 7.500 -1.1930 0.4529 -1.4082 12467TIP3 H293976 10.060 4.978 7.596 -0.9335 -0.8074 0.1879 12468TIP3 OH293977 5.187 8.108 4.120 0.2239 0.3715 0.0307 12468TIP3 H193978 5.120 8.157 4.072 -0.2025 1.7921 1.9381 12468TIP3 H293979 5.269 8.153 4.099 0.0515 0.9322 0.5178 12469TIP3 OH293980 4.615 10.631 0.662 -0.7304 0.2098 0.1826 12469TIP3 H193981 4.623 10.631 0.757 0.0264 1.4800 0.1311 12469TIP3 H293982 4.689 10.683 0.631 0.2507 -1.8714 -1.2228 12470TIP3 OH293983 2.532 10.856 1.049 -0.0101 0.2629 -0.3530 12470TIP3 H193984 2.517 10.939 1.003 -0.8718 0.4296 0.1920 12470TIP3 H293985 2.626 10.840 1.040 -0.1361 0.2641 -2.1859 12471TIP3 OH293986 11.742 10.817 3.947 0.2440 0.8451 -0.0309 12471TIP3 H193987 11.762 10.783 4.034 1.9499 -0.7134 -0.9657 12471TIP3 H293988 11.828 10.830 3.906 -0.4362 -1.9738 -2.7287 12472TIP3 OH293989 4.897 0.723 0.776 0.1897 -0.7842 -0.3772 12472TIP3 H193990 4.821 0.774 0.804 -1.3023 -1.8991 -2.1642 12472TIP3 H293991 4.906 0.655 0.843 -0.3650 -0.6273 -0.1352 12473TIP3 OH293992 5.142 6.852 11.339 0.1832 -0.2533 -0.6003 12473TIP3 H193993 5.052 6.853 11.370 0.1035 1.4431 -0.8256 12473TIP3 H293994 5.153 6.934 11.292 2.0602 -0.0922 0.0333 12474TIP3 OH293995 9.281 2.585 11.123 -0.1017 0.3738 0.3263 12474TIP3 H193996 9.334 2.625 11.192 1.2550 -1.2995 0.3077 12474TIP3 H293997 9.333 2.511 11.092 -1.4171 0.0907 -1.3630 12475TIP3 OH293998 2.227 2.111 9.527 0.2626 0.4240 0.0172 12475TIP3 H193999 2.306 2.094 9.577 0.5472 0.3438 -0.4476 12475TIP3 H294000 2.258 2.129 9.438 -0.2981 -0.6596 -0.4162 12476TIP3 OH294001 6.278 1.994 2.137 0.4244 -0.1838 -0.1690 12476TIP3 H194002 6.289 1.907 2.176 -1.0034 0.8112 2.7211 12476TIP3 H294003 6.259 1.977 2.045 -0.3027 -2.9598 0.4126 12477TIP3 OH294004 9.887 3.008 2.166 0.6538 -0.5773 0.1092 12477TIP3 H194005 9.833 3.086 2.164 1.6629 0.1318 -0.5353 12477TIP3 H294006 9.858 2.957 2.090 2.6852 1.1081 -1.9373 12478TIP3 OH294007 11.788 10.710 11.781 -0.6610 0.3470 0.0591 12478TIP3 H194008 11.771 10.648 11.709 -0.5701 -0.6355 0.8539 12478TIP3 H294009 11.850 10.773 11.744 0.0854 -0.6557 -0.4837 12479TIP3 OH294010 7.815 4.965 10.819 0.0874 -0.7842 -0.2048 12479TIP3 H194011 7.870 5.018 10.762 -1.2171 0.7145 -0.1505 12479TIP3 H294012 7.728 5.003 10.810 -0.8527 -2.6957 0.1546 12480TIP3 OH294013 11.662 11.614 1.200 0.1522 0.1731 -0.7659 12480TIP3 H194014 11.597 11.591 1.133 -0.6085 -0.8163 0.2537 12480TIP3 H294015 11.699 11.697 1.172 -0.7251 0.1656 -1.9891 12481TIP3 OH294016 2.544 8.479 3.588 0.4673 -0.7146 -0.4417 12481TIP3 H194017 2.501 8.552 3.634 2.8777 0.3189 0.2959 12481TIP3 H294018 2.504 8.479 3.501 -0.9083 0.2650 0.1486 12482TIP3 OH294019 3.634 2.466 4.115 -0.0423 -0.2151 -0.0785 12482TIP3 H194020 3.594 2.516 4.186 -0.2948 0.8492 -0.9508 12482TIP3 H294021 3.725 2.454 4.143 -0.0379 0.5416 0.2660 12483TIP3 OH294022 8.488 10.867 8.901 0.7757 0.1371 -0.3524 12483TIP3 H194023 8.404 10.904 8.873 1.2120 1.0141 -0.5516 12483TIP3 H294024 8.551 10.901 8.838 1.4171 0.2040 0.3070 12484TIP3 OH294025 9.226 1.277 10.816 0.1984 -0.6761 0.3841 12484TIP3 H194026 9.183 1.232 10.743 0.6790 0.1075 -0.3973 12484TIP3 H294027 9.291 1.214 10.847 -1.0110 -1.6021 1.1298 12485TIP3 OH294028 9.309 2.823 1.502 -0.1978 0.5324 -0.4631 12485TIP3 H194029 9.296 2.918 1.504 -0.5173 0.4951 -0.7496 12485TIP3 H294030 9.333 2.805 1.411 0.8122 0.4592 -0.2008 12486TIP3 OH294031 3.900 4.258 9.976 -0.1361 -0.2705 0.2166 12486TIP3 H194032 3.824 4.287 9.926 -0.1560 0.3403 0.5792 12486TIP3 H294033 3.879 4.282 10.067 1.3956 1.9673 0.0638 12487TIP3 OH294034 7.164 5.749 12.839 -0.7555 -0.2089 -0.1681 12487TIP3 H194035 7.170 5.844 12.847 -0.4215 -0.2221 -0.2459 12487TIP3 H294036 7.182 5.731 12.747 -1.7766 -0.2757 -0.3698 12488TIP3 OH294037 10.421 5.012 3.051 -0.2939 -0.1349 -0.4579 12488TIP3 H194038 10.507 5.040 3.020 0.1690 -0.6414 0.3153 12488TIP3 H294039 10.363 5.085 3.031 0.7739 1.1862 1.0411 12489TIP3 OH294040 1.306 4.715 9.633 -0.3064 -0.2021 0.0082 12489TIP3 H194041 1.365 4.689 9.704 0.2073 -0.0070 -0.3385 12489TIP3 H294042 1.283 4.805 9.654 0.6489 0.1961 -0.5928 12490TIP3 OH294043 3.640 4.150 11.505 -0.0274 0.6078 -0.2606 12490TIP3 H194044 3.623 4.210 11.432 1.0648 0.4803 -0.6426 12490TIP3 H294045 3.641 4.063 11.465 4.2788 0.7511 -0.9182 12491TIP3 OH294046 7.462 5.616 2.719 -0.3487 -0.5404 0.1889 12491TIP3 H194047 7.382 5.587 2.762 -2.1589 -2.3154 -3.9169 12491TIP3 H294048 7.436 5.690 2.666 1.1182 -0.1723 -0.0670 12492TIP3 OH294049 9.228 5.100 13.143 0.1618 0.1784 0.2077 12492TIP3 H194050 9.174 5.179 13.144 -0.0997 0.0022 0.1216 12492TIP3 H294051 9.243 5.080 13.236 1.8631 1.4263 0.2411 12493TIP3 OH294052 3.987 9.129 9.191 0.8327 -0.2002 0.1559 12493TIP3 H194053 3.959 9.127 9.099 1.2355 1.5943 -0.0464 12493TIP3 H294054 3.916 9.172 9.237 0.0422 -2.2677 0.9626 12494TIP3 OH294055 10.647 4.546 0.491 0.3141 0.7151 0.2495 12494TIP3 H194056 10.581 4.605 0.526 0.4308 0.6720 0.5513 12494TIP3 H294057 10.635 4.465 0.540 1.5748 1.1844 1.4057 12495TIP3 OH294058 8.888 1.962 11.428 0.2463 -0.2922 0.3283 12495TIP3 H194059 8.895 1.959 11.332 -1.0973 1.0208 0.1418 12495TIP3 H294060 8.812 1.907 11.448 0.0406 0.0774 0.5655 12496TIP3 OH294061 3.648 10.211 12.154 -0.5203 -0.2627 0.1576 12496TIP3 H194062 3.609 10.234 12.070 0.9053 -2.4233 -1.2103 12496TIP3 H294063 3.574 10.207 12.215 -1.3944 2.9849 -0.4942 12497TIP3 OH294064 8.649 11.590 3.499 0.2627 0.4834 0.5690 12497TIP3 H194065 8.590 11.552 3.433 2.0548 -0.1845 -0.7512 12497TIP3 H294066 8.624 11.548 3.581 -1.3669 0.5549 0.1432 12498TIP3 OH294067 3.673 1.850 2.240 0.0967 0.6157 -0.1019 12498TIP3 H194068 3.656 1.783 2.306 -1.8406 0.4282 -0.7490 12498TIP3 H294069 3.725 1.805 2.173 2.1744 0.8385 1.2814 12499TIP3 OH294070 1.424 8.120 8.867 -0.0525 0.1823 0.2466 12499TIP3 H194071 1.385 8.126 8.954 0.0075 1.2346 0.2076 12499TIP3 H294072 1.386 8.193 8.818 -0.3693 -0.6127 -0.7334 12500TIP3 OH294073 7.782 2.156 0.735 0.4745 0.5065 -0.4191 12500TIP3 H194074 7.729 2.079 0.753 -1.6267 1.6336 -1.4504 12500TIP3 H294075 7.804 2.190 0.822 0.3331 -0.5240 0.0294 12501TIP3 OH294076 9.259 11.385 2.024 0.0480 -0.7892 -0.0395 12501TIP3 H194077 9.175 11.421 1.995 0.7473 1.5023 0.5353 12501TIP3 H294078 9.305 11.362 1.943 -0.6577 -0.9001 -0.4110 12502TIP3 OH294079 11.699 10.130 13.028 0.6681 -0.1655 -0.4270 12502TIP3 H194080 11.671 10.057 13.084 0.0636 -0.2479 -0.8282 12502TIP3 H294081 11.763 10.091 12.969 -0.7382 -0.7542 -1.6363 12503TIP3 OH294082 3.267 3.650 8.972 -0.0160 -0.3707 0.4484 12503TIP3 H194083 3.220 3.698 9.040 -1.8120 -0.6319 -0.5702 12503TIP3 H294084 3.330 3.596 9.021 -1.2018 -0.4920 1.9271 12504TIP3 OH294085 1.200 1.976 1.247 -0.1516 0.0971 0.4860 12504TIP3 H194086 1.192 1.956 1.154 -1.5396 1.0788 0.3680 12504TIP3 H294087 1.293 1.995 1.260 0.0083 0.2046 -0.7586 12505TIP3 OH294088 3.336 11.561 10.426 -0.3912 -0.7598 0.4670 12505TIP3 H194089 3.369 11.651 10.426 2.4514 -1.7292 -0.0567 12505TIP3 H294090 3.266 11.562 10.360 -2.3624 1.6186 2.3804 12506TIP3 OH294091 2.015 0.371 12.988 0.0512 -0.2511 0.5285 12506TIP3 H194092 2.078 0.370 13.060 -0.2294 -1.0463 0.7683 12506TIP3 H294093 2.004 0.279 12.965 -1.5567 -0.1872 0.9642 12507TIP3 OH294094 2.354 7.769 10.560 0.3759 0.1746 0.2390 12507TIP3 H194095 2.355 7.864 10.571 0.8021 0.1560 0.3480 12507TIP3 H294096 2.396 7.735 10.639 1.5435 -0.0450 -0.4528 12508TIP3 OH294097 7.666 3.722 12.820 0.2382 -0.4414 -0.1642 12508TIP3 H194098 7.615 3.648 12.786 0.4021 -0.4571 -0.3814 12508TIP3 H294099 7.634 3.735 12.909 -0.2555 -0.3493 -0.3499 12509TIP3 OH294100 10.473 5.329 2.820 0.5027 -0.1197 -0.0575 12509TIP3 H194101 10.534 5.350 2.892 0.2806 -2.4758 0.9373 12509TIP3 H294102 10.529 5.296 2.750 0.5068 -1.0228 0.3542 12510TIP3 OH294103 0.030 0.930 3.248 0.0132 0.2374 -0.1165 12510TIP3 H194104 0.118 0.892 3.256 0.6931 1.8064 0.2592 12510TIP3 H294105 0.000 0.940 3.339 -0.7566 -0.6808 -0.2503 12511TIP3 OH294106 0.331 10.604 7.768 0.6979 0.0867 0.4828 12511TIP3 H194107 0.245 10.564 7.779 0.0005 1.1236 -0.8678 12511TIP3 H294108 0.314 10.698 7.774 1.7854 0.2898 0.5065 12512TIP3 OH294109 8.030 4.702 9.935 -0.2198 0.4729 -0.2993 12512TIP3 H194110 8.028 4.608 9.914 0.1916 0.8093 -1.9608 12512TIP3 H294111 7.996 4.707 10.025 -1.2165 -1.1694 -0.5464 12513TIP3 OH294112 3.411 10.405 1.151 0.2103 -0.1505 0.3184 12513TIP3 H194113 3.457 10.422 1.233 1.9908 0.2914 -0.7017 12513TIP3 H294114 3.480 10.379 1.090 -1.3119 -2.3981 -0.5588 12514TIP3 OH294115 3.317 1.214 1.556 0.7413 -0.2831 -0.6322 12514TIP3 H194116 3.287 1.165 1.480 1.9441 -0.5304 -0.9737 12514TIP3 H294117 3.376 1.154 1.602 0.8904 0.2492 -0.1113 12515TIP3 OH294118 7.485 2.793 12.954 0.2986 -1.0222 0.6729 12515TIP3 H194119 7.573 2.828 12.973 1.0621 -2.9018 0.8147 12515TIP3 H294120 7.429 2.835 13.019 1.0046 0.4632 0.3841 12516TIP3 OH294121 8.364 9.626 9.213 -0.0935 0.3687 -0.0862 12516TIP3 H194122 8.327 9.553 9.263 1.4818 -1.2277 -1.1382 12516TIP3 H294123 8.454 9.634 9.245 0.6914 -0.1559 -2.0155 12517TIP3 OH294124 6.208 5.696 11.147 0.3331 0.1846 -0.0356 12517TIP3 H194125 6.291 5.667 11.111 0.2634 -0.2515 0.1493 12517TIP3 H294126 6.223 5.787 11.173 0.8501 0.0104 0.2975 12518TIP3 OH294127 8.881 10.499 12.989 0.1173 0.3756 -0.5436 12518TIP3 H194128 8.843 10.418 13.024 0.7873 0.1491 -0.3437 12518TIP3 H294129 8.943 10.529 13.056 1.0820 0.1749 -1.3272 12519TIP3 OH294130 8.981 4.551 4.200 -0.0457 0.4541 -0.6371 12519TIP3 H194131 8.940 4.508 4.275 2.3118 0.7717 0.9494 12519TIP3 H294132 9.072 4.519 4.200 0.7781 2.5568 -1.6564 12520TIP3 OH294133 7.019 6.446 0.875 0.2777 -0.1212 0.4512 12520TIP3 H194134 7.005 6.354 0.856 -0.7670 0.0073 0.5303 12520TIP3 H294135 7.113 6.454 0.890 0.5708 -0.9159 -0.8610 12521TIP3 OH294136 10.020 4.021 3.102 -0.6185 -0.2744 -0.1995 12521TIP3 H194137 10.024 4.073 3.182 -0.9913 -0.2638 -0.1880 12521TIP3 H294138 9.997 3.933 3.132 1.5258 -0.8386 -0.0433 12522TIP3 OH294139 4.126 3.256 2.547 -0.1876 -0.0823 -0.5148 12522TIP3 H194140 4.134 3.235 2.640 1.6013 -0.2796 -0.6851 12522TIP3 H294141 4.145 3.174 2.502 2.3878 0.7595 -1.0920 12523TIP3 OH294142 5.623 8.433 12.102 0.2997 -0.6500 -0.1832 12523TIP3 H194143 5.620 8.518 12.058 0.2216 0.1441 1.3131 12523TIP3 H294144 5.716 8.413 12.108 0.4309 0.2874 1.2135 12524TIP3 OH294145 7.319 1.785 0.971 -0.2115 -0.0588 -0.2885 12524TIP3 H194146 7.258 1.718 1.001 -0.5315 -0.3934 -1.6503 12524TIP3 H294147 7.376 1.741 0.909 -0.6187 0.9660 -1.4417 12525TIP3 OH294148 11.148 6.335 10.454 -0.5282 -0.3816 -0.0492 12525TIP3 H194149 11.174 6.399 10.520 -1.3772 0.2693 -0.3391 12525TIP3 H294150 11.092 6.273 10.501 0.1167 -0.8050 0.1807 12526TIP3 OH294151 5.381 2.149 8.431 0.7337 -0.3977 -0.0715 12526TIP3 H194152 5.413 2.181 8.347 1.7746 0.6036 0.6793 12526TIP3 H294153 5.326 2.074 8.408 1.3109 -0.3971 -1.6050 12527TIP3 OH294154 2.819 0.094 10.661 -0.3082 -0.4788 -0.0785 12527TIP3 H194155 2.803 0.054 10.747 3.1806 -1.9466 0.0652 12527TIP3 H294156 2.859 0.024 10.609 -0.0918 1.0530 -2.0938 12528TIP3 OH294157 10.704 2.385 4.043 -0.3242 -0.2807 -0.8531 12528TIP3 H194158 10.656 2.443 3.984 -0.5647 -0.4313 -0.8069 12528TIP3 H294159 10.793 2.382 4.008 0.3129 1.9017 0.4075 12529TIP3 OH294160 11.172 4.962 1.036 -0.2255 -0.3702 -0.4415 12529TIP3 H194161 11.183 4.937 0.945 -3.1993 -0.9538 -0.7595 12529TIP3 H294162 11.203 4.886 1.086 -2.1698 -1.7062 -1.1619 12530TIP3 OH294163 1.588 8.297 11.925 -0.3212 0.3575 0.4348 12530TIP3 H194164 1.580 8.341 11.840 0.6538 1.6829 0.9921 12530TIP3 H294165 1.649 8.225 11.909 -0.8519 0.0403 -0.1877 12531TIP3 OH294166 8.411 5.742 12.840 0.9541 0.4193 0.1005 12531TIP3 H194167 8.433 5.713 12.751 1.0334 -0.4881 0.4033 12531TIP3 H294168 8.376 5.830 12.828 1.7507 0.6477 -0.7382 12532TIP3 OH294169 3.940 6.286 8.462 -0.4610 -0.1846 0.3486 12532TIP3 H194170 3.946 6.191 8.474 -2.0716 -0.5102 -1.0505 12532TIP3 H294171 3.870 6.313 8.522 0.0837 0.1737 0.8434 12533TIP3 OH294172 5.529 7.461 4.359 0.1252 -0.3813 -0.1798 12533TIP3 H194173 5.579 7.391 4.403 1.3657 0.5299 -0.0728 12533TIP3 H294174 5.444 7.461 4.403 0.9989 -0.1109 1.6396 12534TIP3 OH294175 11.097 3.027 0.822 0.2961 0.4089 0.2368 12534TIP3 H194176 11.171 3.047 0.764 0.0063 1.0236 0.0670 12534TIP3 H294177 11.049 3.110 0.828 0.1727 0.2772 1.1413 12535TIP3 OH294178 7.667 3.781 9.396 0.2385 0.7535 0.2851 12535TIP3 H194179 7.668 3.851 9.332 -0.1302 0.3164 -0.2079 12535TIP3 H294180 7.707 3.706 9.350 -1.4397 -0.0190 0.0081 12536TIP3 OH294181 5.376 0.860 -0.035 -0.9763 0.0851 0.4153 12536TIP3 H194182 5.380 0.952 -0.008 -0.9778 0.1837 0.0897 12536TIP3 H294183 5.378 0.811 0.046 -1.4059 0.3877 0.6150 12537TIP3 OH294184 8.741 7.860 1.069 0.1959 0.4786 0.7154 12537TIP3 H194185 8.747 7.810 1.151 0.5586 1.1397 1.1045 12537TIP3 H294186 8.827 7.902 1.061 0.6682 -0.7038 -0.7568 12538TIP3 OH294187 3.884 10.786 9.173 0.1048 -0.2323 -0.3840 12538TIP3 H194188 3.873 10.721 9.242 2.0894 -1.7896 -1.3912 12538TIP3 H294189 3.887 10.735 9.092 -0.4463 1.3509 -1.4603 12539TIP3 OH294190 2.741 11.353 5.023 0.5732 0.4050 0.4870 12539TIP3 H194191 2.706 11.442 5.011 0.1820 0.4867 1.9834 12539TIP3 H294192 2.663 11.298 5.026 0.8699 -0.4260 -3.0190 12540TIP3 OH294193 9.353 3.847 12.319 -0.5300 -0.0690 0.1967 12540TIP3 H194194 9.300 3.873 12.244 -0.6346 0.2418 0.3760 12540TIP3 H294195 9.326 3.907 12.389 0.4820 0.4967 0.1267 12541TIP3 OH294196 2.165 10.399 2.023 0.3459 -0.4886 0.1088 12541TIP3 H194197 2.196 10.488 2.004 1.5616 -1.1231 -0.9614 12541TIP3 H294198 2.224 10.367 2.090 0.7629 -0.9661 -0.4781 12542TIP3 OH294199 10.069 10.653 1.674 -0.1579 0.4339 0.6545 12542TIP3 H194200 10.135 10.618 1.614 0.2069 0.1638 1.2104 12542TIP3 H294201 9.989 10.657 1.621 -0.2048 -1.1753 0.5318 12543TIP3 OH294202 0.603 7.940 4.358 -0.4148 -0.1890 -0.0239 12543TIP3 H194203 0.613 7.930 4.453 0.7053 -0.7845 -0.1829 12543TIP3 H294204 0.661 8.013 4.336 -0.6546 -0.0682 -0.2532 12544TIP3 OH294205 4.274 10.018 0.073 0.1543 -0.8131 0.6012 12544TIP3 H194206 4.242 10.091 0.127 -1.8210 -0.3836 -1.0304 12544TIP3 H294207 4.204 9.953 0.077 -0.8718 -0.0908 -2.6424 12545TIP3 OH294208 7.380 8.456 4.232 -0.2378 -0.1130 0.3383 12545TIP3 H194209 7.353 8.545 4.254 1.0066 1.4576 -3.5080 12545TIP3 H294210 7.306 8.420 4.184 -0.2375 -0.6185 0.7210 12546TIP3 OH294211 6.045 9.751 9.736 -0.2372 -0.7339 -0.0299 12546TIP3 H194212 6.088 9.812 9.796 0.3329 -1.8585 0.7535 12546TIP3 H294213 6.117 9.697 9.702 -0.9280 -2.2940 0.8769 12547TIP3 OH294214 2.147 3.427 4.367 0.4344 0.5953 0.0539 12547TIP3 H194215 2.161 3.511 4.324 -0.1439 0.4959 -0.3329 12547TIP3 H294216 2.057 3.403 4.345 -0.2613 1.0351 2.1778 12548TIP3 OH294217 10.950 5.779 9.203 -0.5304 -0.5863 -0.4409 12548TIP3 H194218 10.900 5.783 9.122 -1.2687 -0.6614 -0.0019 12548TIP3 H294219 10.893 5.821 9.268 -0.7580 -2.1928 0.4340 12549TIP3 OH294220 2.869 0.569 12.149 -0.1634 -0.1330 -0.2553 12549TIP3 H194221 2.952 0.602 12.115 1.2860 -0.5515 2.5807 12549TIP3 H294222 2.894 0.508 12.218 -2.8035 0.5279 1.4419 12550TIP3 OH294223 6.847 1.325 0.962 -0.0274 0.3996 -0.9507 12550TIP3 H194224 6.905 1.343 1.036 -0.1589 -0.9728 -0.5009 12550TIP3 H294225 6.896 1.265 0.906 -0.6353 -0.0025 -1.0631 12551TIP3 OH294226 2.855 0.117 12.517 -0.1543 -0.3343 0.5291 12551TIP3 H194227 2.783 0.134 12.456 0.3096 -0.0882 0.0472 12551TIP3 H294228 2.929 0.167 12.482 -0.3227 1.2097 2.2242 12552TIP3 OH294229 6.396 3.069 10.821 -0.4157 -0.4276 -0.2527 12552TIP3 H194230 6.388 2.974 10.808 -0.7505 -0.3519 -0.6025 12552TIP3 H294231 6.369 3.107 10.737 -0.8461 -0.0019 0.0780 12553TIP3 OH294232 7.678 1.542 10.197 -0.1955 -0.3241 0.0754 12553TIP3 H194233 7.730 1.463 10.214 2.0172 1.4926 2.9302 12553TIP3 H294234 7.593 1.524 10.236 0.3160 -1.2686 0.7915 12554TIP3 OH294235 10.245 3.130 11.243 0.1752 -0.2461 -0.4430 12554TIP3 H194236 10.160 3.129 11.287 -0.8079 -0.9088 -2.2215 12554TIP3 H294237 10.235 3.198 11.175 2.3160 2.1931 1.4808 12555TIP3 OH294238 3.896 4.178 2.271 0.3671 -0.2417 0.3769 12555TIP3 H194239 3.939 4.093 2.278 2.7196 0.8310 0.1107 12555TIP3 H294240 3.837 4.169 2.196 -1.0944 -2.2180 1.6513 12556TIP3 OH294241 10.496 8.609 3.292 0.4314 0.4580 -0.4713 12556TIP3 H194242 10.411 8.573 3.317 0.5974 0.3902 0.0188 12556TIP3 H294243 10.491 8.701 3.316 0.7345 0.3070 0.2196 12557TIP3 OH294244 7.944 10.693 1.036 0.1202 0.2773 0.3760 12557TIP3 H194245 7.874 10.685 1.101 -0.4614 0.5194 -0.2106 12557TIP3 H294246 8.024 10.680 1.086 -0.3561 -0.3555 0.9980 12558TIP3 OH294247 8.827 8.063 0.756 -0.1536 0.6667 -0.0479 12558TIP3 H194248 8.833 8.143 0.808 -0.8593 0.3187 0.5985 12558TIP3 H294249 8.866 8.086 0.672 -0.3247 1.6872 0.1325 12559TIP3 OH294250 5.401 7.110 1.921 0.2133 -0.1177 -0.2772 12559TIP3 H194251 5.360 7.191 1.892 -0.3227 0.1649 1.1996 12559TIP3 H294252 5.354 7.086 2.001 2.0337 -0.4987 0.7306 12560TIP3 OH294253 5.210 11.580 10.365 -0.2698 -0.3046 -0.9568 12560TIP3 H194254 5.184 11.524 10.292 -1.5501 2.6645 -2.9542 12560TIP3 H294255 5.131 11.589 10.417 0.0521 -0.6385 -0.3933 12561TIP3 OH294256 4.155 4.600 13.055 0.3169 -0.2181 -0.0881 12561TIP3 H194257 4.193 4.656 13.122 0.0886 0.3647 -0.4421 12561TIP3 H294258 4.065 4.632 13.045 0.2464 -0.5196 -0.4322 12562TIP3 OH294259 6.930 7.518 1.475 0.3204 0.4113 -0.9868 12562TIP3 H194260 6.859 7.532 1.413 -1.0257 -3.6323 -0.6238 12562TIP3 H294261 7.003 7.488 1.421 0.9189 1.9331 -1.0688 12563TIP3 OH294262 10.156 0.500 9.818 -0.1309 0.0486 -0.0152 12563TIP3 H194263 10.088 0.485 9.752 0.7626 -0.0266 -0.9423 12563TIP3 H294264 10.207 0.573 9.783 0.5817 -0.2323 0.4262 12564TIP3 OH294265 8.241 10.836 11.287 0.0933 -0.0104 0.6588 12564TIP3 H194266 8.302 10.801 11.223 -0.3783 -1.3065 0.8934 12564TIP3 H294267 8.161 10.787 11.274 -1.8363 3.2741 -1.3172 12565TIP3 OH294268 3.441 11.449 0.017 -0.1648 -0.1767 -0.1492 12565TIP3 H194269 3.397 11.442 0.102 -0.2974 2.0955 0.0242 12565TIP3 H294270 3.371 11.437 -0.047 -0.6538 1.0441 0.1193 12566TIP3 OH294271 2.424 4.254 1.035 0.0140 -0.6674 0.3096 12566TIP3 H194272 2.378 4.304 0.967 1.3465 0.4004 0.1403 12566TIP3 H294273 2.495 4.210 0.988 0.0422 -1.1301 0.7830 12567TIP3 OH294274 11.070 5.816 10.464 0.2108 -0.2648 0.1320 12567TIP3 H194275 10.982 5.780 10.462 -0.2464 0.7783 -3.0969 12567TIP3 H294276 11.123 5.753 10.415 0.8159 0.1979 0.1817 12568TIP3 OH294277 6.296 8.496 0.934 0.2438 0.4006 0.1587 12568TIP3 H194278 6.366 8.547 0.894 2.6772 -3.3115 -0.9064 12568TIP3 H294279 6.250 8.457 0.859 0.9917 -1.8884 0.7961 12569TIP3 OH294280 0.425 1.058 1.375 -0.1072 -0.0778 -0.2631 12569TIP3 H194281 0.482 1.104 1.437 2.8905 -1.4715 -1.7523 12569TIP3 H294282 0.404 1.124 1.309 -0.0563 0.4185 0.2055 12570TIP3 OH294283 2.360 6.061 0.295 0.1247 0.0821 -0.2550 12570TIP3 H194284 2.356 5.968 0.316 -1.8781 -0.0940 -1.1582 12570TIP3 H294285 2.453 6.080 0.288 0.6585 -1.4301 1.6451 12571TIP3 OH294286 6.555 6.257 10.757 0.6453 -0.5884 0.3551 12571TIP3 H194287 6.626 6.214 10.709 1.5351 1.2811 -0.1220 12571TIP3 H294288 6.565 6.350 10.735 -0.7758 -0.0438 1.8283 12572TIP3 OH294289 7.114 11.713 12.432 -0.5456 -0.1403 0.6819 12572TIP3 H194290 7.079 11.771 12.365 0.8269 1.5136 1.3292 12572TIP3 H294291 7.038 11.667 12.467 -1.2728 -1.2888 -2.1680 12573TIP3 OH294292 8.089 0.509 1.743 -0.0446 -0.0275 0.2814 12573TIP3 H194293 8.042 0.511 1.826 -2.6214 1.9696 -1.0541 12573TIP3 H294294 8.061 0.427 1.702 2.3108 -1.7007 1.8473 12574TIP3 OH294295 6.119 8.236 8.827 0.0537 -0.0890 -0.7387 12574TIP3 H194296 6.112 8.327 8.797 -1.5221 -0.2784 -1.0333 12574TIP3 H294297 6.141 8.186 8.749 -1.0082 -0.1877 -0.9922 12575TIP3 OH294298 11.226 6.220 0.433 0.1080 -0.1943 -0.3564 12575TIP3 H194299 11.296 6.243 0.493 1.6460 -1.2505 -1.6764 12575TIP3 H294300 11.259 6.245 0.347 -0.0702 -2.8989 -1.2938 12576TIP3 OH294301 0.929 2.752 1.196 0.0541 -1.2072 -0.1564 12576TIP3 H194302 0.845 2.785 1.166 0.0225 -0.4214 0.7408 12576TIP3 H294303 0.972 2.719 1.117 1.0440 3.0944 -1.6604 12577TIP3 OH294304 8.014 5.644 4.488 -0.3183 0.0716 -0.3292 12577TIP3 H194305 8.097 5.682 4.457 0.0627 -1.0833 -0.8098 12577TIP3 H294306 7.947 5.705 4.459 0.2703 0.3584 -1.1211 12578TIP3 OH294307 9.441 10.095 2.844 -0.5778 0.0486 0.7076 12578TIP3 H194308 9.493 10.172 2.863 -0.8508 0.4319 -0.0546 12578TIP3 H294309 9.504 10.022 2.846 -0.8347 -0.3166 4.9135 12579TIP3 OH294310 9.192 5.788 9.414 -0.2105 -0.2492 0.2164 12579TIP3 H194311 9.259 5.855 9.429 0.8297 -1.5906 1.7342 12579TIP3 H294312 9.154 5.813 9.329 2.6151 0.2167 -1.0454 12580TIP3 OH294313 9.082 10.313 10.824 0.5872 1.0116 -0.0751 12580TIP3 H194314 9.164 10.300 10.776 1.2088 0.7487 1.0182 12580TIP3 H294315 9.109 10.316 10.916 -0.5515 1.6605 0.2536 12581TIP3 OH294316 10.922 2.148 12.505 0.1381 0.1211 0.1914 12581TIP3 H194317 10.872 2.217 12.462 1.1085 0.0107 -1.2137 12581TIP3 H294318 10.875 2.067 12.484 1.3397 -0.0999 -1.9901 12582TIP3 OH294319 8.749 11.118 1.601 0.4783 -0.6026 -0.0613 12582TIP3 H194320 8.754 11.060 1.525 0.8588 1.0343 -1.3498 12582TIP3 H294321 8.719 11.201 1.565 0.1208 0.0546 1.6955 12583TIP3 OH294322 9.831 9.520 1.262 0.7304 0.0066 -0.0866 12583TIP3 H194323 9.869 9.521 1.174 0.2708 -1.1609 -0.3235 12583TIP3 H294324 9.875 9.448 1.306 -0.4060 -0.6776 -0.0148 12584TIP3 OH294325 5.961 8.516 2.476 0.1273 -0.8162 -0.2765 12584TIP3 H194326 6.049 8.504 2.440 0.7752 1.5737 0.3653 12584TIP3 H294327 5.973 8.576 2.549 -2.0566 -0.4904 -0.1364 12585TIP3 OH294328 7.924 2.887 0.122 0.0723 -0.0230 -0.1731 12585TIP3 H194329 7.893 2.798 0.108 1.0641 -0.6042 1.0940 12585TIP3 H294330 7.910 2.931 0.038 0.5097 -1.6529 -1.1490 12586TIP3 OH294331 3.415 7.876 0.032 0.2555 0.6391 -0.1706 12586TIP3 H194332 3.397 7.800 0.088 -1.6322 2.4951 1.9642 12586TIP3 H294333 3.506 7.866 0.006 0.3418 -1.8388 0.8253 12587TIP3 OH294334 2.434 3.824 1.873 -0.4049 1.2305 0.0182 12587TIP3 H194335 2.363 3.785 1.822 -2.4776 0.8861 2.9246 12587TIP3 H294336 2.462 3.900 1.823 -2.4734 1.0746 -1.4628 12588TIP3 OH294337 1.070 6.145 1.022 0.2408 -0.1982 0.1607 12588TIP3 H194338 1.032 6.203 1.088 1.3569 -1.4817 2.0178 12588TIP3 H294339 1.159 6.128 1.053 0.9700 -0.5349 -1.9284 12589TIP3 OH294340 7.928 4.693 10.617 0.1439 0.2804 0.2660 12589TIP3 H194341 7.908 4.605 10.585 -0.0911 0.3130 0.3226 12589TIP3 H294342 7.928 4.748 10.539 -0.1470 0.3093 0.2858 12590TIP3 OH294343 0.376 0.154 12.949 0.4750 -0.4663 0.1576 12590TIP3 H194344 0.356 0.107 13.030 -0.6564 1.5034 1.0867 12590TIP3 H294345 0.444 0.216 12.974 -0.9176 1.1857 0.0433 12591TIP3 OH294346 9.072 8.403 4.647 -0.6915 -0.3855 -0.1447 12591TIP3 H194347 8.997 8.355 4.610 -1.5834 0.1641 0.9070 12591TIP3 H294348 9.057 8.402 4.741 1.6103 -1.8685 0.2900 12592TIP3 OH294349 10.634 8.376 11.875 -0.1437 -0.3640 -0.2351 12592TIP3 H194350 10.636 8.446 11.810 -0.1723 0.5201 0.6892 12592TIP3 H294351 10.597 8.301 11.829 -1.1319 0.5416 -0.9613 12593TIP3 OH294352 5.498 7.050 10.685 -0.9051 -0.2882 -0.2531 12593TIP3 H194353 5.439 7.030 10.612 -1.2899 -2.0423 0.4807 12593TIP3 H294354 5.557 7.117 10.651 -1.8973 -0.1268 -1.7406 12594TIP3 OH294355 10.911 9.431 2.583 -0.1277 -0.4515 0.1912 12594TIP3 H194356 10.988 9.402 2.633 -0.0809 0.7206 0.8389 12594TIP3 H294357 10.870 9.350 2.553 1.1416 -1.1127 0.1604 12595TIP3 OH294358 1.170 10.472 0.210 0.1792 0.2627 0.1376 12595TIP3 H194359 1.175 10.385 0.250 0.5387 -0.4290 -1.3421 12595TIP3 H294360 1.107 10.519 0.264 -1.5095 -1.5595 -0.1142 12596TIP3 OH294361 11.083 2.452 11.832 0.5008 -0.5119 -0.4049 12596TIP3 H194362 11.145 2.416 11.768 -1.6040 -0.2322 -2.7697 12596TIP3 H294363 10.998 2.419 11.804 -1.1141 3.2479 -0.5227 12597TIP3 OH294364 9.216 8.098 12.501 -0.1486 1.0139 0.6874 12597TIP3 H194365 9.265 8.087 12.420 -1.7116 -3.5897 0.0283 12597TIP3 H294366 9.274 8.062 12.568 -0.6372 0.3806 0.7750 12598TIP3 OH294367 6.211 4.200 12.164 -0.6511 -0.3012 0.0059 12598TIP3 H194368 6.117 4.188 12.178 -0.4279 -2.0426 0.1945 12598TIP3 H294369 6.250 4.117 12.192 1.0565 0.7566 0.8908 12599TIP3 OH294370 3.336 10.658 11.829 -0.3771 0.1371 -0.3989 12599TIP3 H194371 3.387 10.615 11.761 2.6748 1.9811 0.5172 12599TIP3 H294372 3.260 10.694 11.784 0.4026 -0.5766 -2.3695 12600TIP3 OH294373 10.907 2.684 1.454 0.0378 0.1425 -0.3710 12600TIP3 H194374 10.827 2.634 1.474 -0.3822 0.9115 -0.1032 12600TIP3 H294375 10.894 2.769 1.496 1.0955 0.2076 -0.1501 12601TIP3 OH294376 7.253 4.117 12.556 -0.0074 -0.0587 -0.0826 12601TIP3 H194377 7.275 4.092 12.467 -0.5904 1.3818 -0.6747 12601TIP3 H294378 7.247 4.213 12.553 1.7459 0.1923 1.9285 12602TIP3 OH294379 9.866 10.210 1.893 -0.5335 -0.2412 0.1501 12602TIP3 H194380 9.843 10.117 1.905 -0.3648 -0.1517 1.2661 12602TIP3 H294381 9.946 10.208 1.840 0.9923 -0.8833 2.3510 12603TIP3 OH294382 6.282 6.767 9.936 -0.5499 0.0743 -0.2879 12603TIP3 H194383 6.319 6.855 9.930 -0.1084 0.0933 1.8419 12603TIP3 H294384 6.193 6.776 9.901 -0.2852 1.1989 -0.7176 12604TIP3 OH294385 8.329 5.007 1.729 0.3212 0.0347 -0.9361 12604TIP3 H194386 8.383 5.068 1.679 0.1363 0.6793 -0.3701 12604TIP3 H294387 8.336 5.038 1.819 -1.0285 0.1662 -0.8563 12605TIP3 OH294388 2.936 11.545 4.427 -0.9105 -0.2838 -0.2745 12605TIP3 H194389 2.942 11.575 4.518 -1.4966 -0.0807 -0.2946 12605TIP3 H294390 3.001 11.598 4.380 0.0572 -1.0465 0.1803 12606TIP3 OH294391 4.970 3.308 4.372 -0.2939 0.6503 -0.0228 12606TIP3 H194392 5.062 3.334 4.375 0.1555 -0.8133 -0.2204 12606TIP3 H294393 4.955 3.282 4.281 0.9078 -4.8664 0.9407 12607TIP3 OH294394 11.674 7.030 10.454 -0.4040 -0.4581 0.4085 12607TIP3 H194395 11.748 6.971 10.442 -0.5071 -0.3073 -1.1461 12607TIP3 H294396 11.666 7.039 10.549 1.7899 -0.1803 0.6219 12608TIP3 OH294397 2.580 10.984 4.508 0.1818 0.5418 0.1281 12608TIP3 H194398 2.653 10.997 4.448 -0.7953 1.7483 -0.8646 12608TIP3 H294399 2.608 10.913 4.566 2.2881 1.2542 0.0517 12609TIP3 OH294400 4.914 4.387 12.545 0.4849 -0.5607 -0.1109 12609TIP3 H194401 4.975 4.355 12.479 -1.7785 -1.9144 -1.6835 12609TIP3 H294402 4.856 4.448 12.498 -0.7624 -1.0390 0.7419 12610TIP3 OH294403 0.655 10.607 12.046 -0.0016 0.0846 0.5175 12610TIP3 H194404 0.647 10.513 12.031 0.2588 0.2064 -0.4758 12610TIP3 H294405 0.735 10.616 12.099 -0.0575 -0.2620 0.6581 12611TIP3 OH294406 0.164 0.239 1.160 0.2325 -0.4420 -0.3481 12611TIP3 H194407 0.130 0.289 1.086 2.4826 -0.0788 -1.2272 12611TIP3 H294408 0.178 0.304 1.228 -0.1552 -0.4796 -0.2297 12612TIP3 OH294409 8.405 2.188 4.408 -0.1300 0.1421 0.2659 12612TIP3 H194410 8.369 2.146 4.486 -0.0395 0.9338 0.7486 12612TIP3 H294411 8.456 2.261 4.442 -0.4284 0.7500 -0.5595 12613TIP3 OH294412 0.291 0.134 2.162 -0.1021 0.2282 -0.5260 12613TIP3 H194413 0.372 0.085 2.144 -0.0422 -0.0987 0.5584 12613TIP3 H294414 0.257 0.094 2.242 -1.1541 0.6053 -0.7775 12614TIP3 OH294415 4.715 5.924 2.675 0.0147 0.4901 0.1631 12614TIP3 H194416 4.625 5.900 2.650 -0.4787 -1.3151 3.2158 12614TIP3 H294417 4.759 5.940 2.591 -2.7938 0.2010 -1.5138 12615TIP3 OH294418 8.931 2.382 9.502 -0.2293 0.6263 0.2948 12615TIP3 H194419 8.933 2.337 9.418 -0.3178 -2.4346 1.8184 12615TIP3 H294420 8.919 2.474 9.479 -1.5604 -0.2293 -2.9714 12616TIP3 OH294421 3.086 10.573 0.694 0.0661 -0.1217 0.7226 12616TIP3 H194422 3.131 10.608 0.771 0.3150 -0.4839 0.7430 12616TIP3 H294423 3.142 10.596 0.620 -0.1069 0.1096 0.6616 12617TIP3 OH294424 11.394 0.103 9.325 0.1788 -0.0416 0.1915 12617TIP3 H194425 11.379 0.186 9.280 2.4883 0.7594 0.7996 12617TIP3 H294426 11.389 0.037 9.256 0.1591 0.7955 -0.6233 12618TIP3 OH294427 2.700 9.853 0.651 0.2195 -0.3141 -0.6743 12618TIP3 H194428 2.740 9.928 0.694 0.2068 -1.2791 1.1496 12618TIP3 H294429 2.756 9.779 0.675 -1.1259 -1.2694 -0.3064 12619TIP3 OH294430 5.944 9.743 0.385 -0.0707 0.3598 0.2101 12619TIP3 H194431 5.909 9.736 0.474 1.8707 -0.2571 0.9851 12619TIP3 H294432 6.027 9.789 0.396 -0.2801 1.1836 -1.4407 12620TIP3 OH294433 7.075 2.331 11.893 0.1576 -0.0289 -0.0073 12620TIP3 H194434 7.037 2.416 11.869 0.0632 0.9124 3.0349 12620TIP3 H294435 7.137 2.312 11.823 -0.1243 2.3612 -0.9980 12621TIP3 OH294436 10.489 9.927 3.247 0.2184 0.1410 -0.5102 12621TIP3 H194437 10.464 9.843 3.286 -0.1894 0.7432 0.5588 12621TIP3 H294438 10.553 9.903 3.179 -0.0860 -1.0499 -0.4069 12622TIP3 OH294439 0.115 5.500 12.266 -0.0024 -0.1414 -0.0980 12622TIP3 H194440 0.093 5.408 12.249 -0.7519 -0.8957 3.8334 12622TIP3 H294441 0.030 5.543 12.277 0.3356 0.2753 1.0260 12623TIP3 OH294442 6.201 7.433 11.854 -0.1613 0.2818 -0.5538 12623TIP3 H194443 6.294 7.452 11.863 0.0262 -0.5781 -0.6373 12623TIP3 H294444 6.170 7.425 11.944 -0.1403 0.4596 -0.5289 12624TIP3 OH294445 1.355 3.435 0.768 -0.4423 0.0563 -0.3649 12624TIP3 H194446 1.445 3.404 0.778 0.1612 1.6723 -0.4705 12624TIP3 H294447 1.317 3.379 0.701 0.4094 -0.7936 -0.1530 12625TIP3 OH294448 8.020 3.101 0.313 -0.0740 -0.6632 -0.4001 12625TIP3 H194449 8.002 3.075 0.403 1.5260 0.3519 0.2627 12625TIP3 H294450 8.046 3.020 0.269 -0.3319 -1.0734 0.1977 12626TIP3 OH294451 5.009 0.236 2.841 0.1243 0.2374 -0.0627 12626TIP3 H194452 4.941 0.287 2.885 0.6398 1.9956 -1.2231 12626TIP3 H294453 5.083 0.236 2.902 0.0231 0.6165 0.0585 12627TIP3 OH294454 11.096 10.283 8.829 -0.1601 -0.5387 -0.0004 12627TIP3 H194455 11.106 10.361 8.883 -0.9637 -0.4250 -0.0007 12627TIP3 H294456 11.095 10.316 8.739 1.1389 -0.7234 -0.1061 12628TIP3 OH294457 5.206 7.923 11.509 -0.9543 0.0353 -0.4604 12628TIP3 H194458 5.193 7.897 11.417 -3.1426 0.4689 -0.3318 12628TIP3 H294459 5.119 7.915 11.548 -0.3094 1.0611 1.2701 12629TIP3 OH294460 5.816 9.055 11.710 0.3371 0.2769 -0.3842 12629TIP3 H194461 5.764 9.080 11.634 -0.7957 1.7157 0.8153 12629TIP3 H294462 5.756 9.005 11.766 1.2695 -1.1301 -0.5766 12630TIP3 OH294463 8.556 7.053 11.039 -0.4923 0.6139 -0.2312 12630TIP3 H194464 8.491 6.984 11.054 -2.2203 2.4275 1.2368 12630TIP3 H294465 8.517 7.131 11.078 2.8818 1.7002 1.3206 12631TIP3 OH294466 4.686 6.267 0.324 0.1552 0.3397 0.1794 12631TIP3 H194467 4.643 6.182 0.323 2.0275 -0.6813 1.0985 12631TIP3 H294468 4.775 6.250 0.293 0.8642 1.7649 1.2793 12632TIP3 OH294469 6.214 7.985 2.330 0.0905 0.2797 -0.5753 12632TIP3 H194470 6.270 8.050 2.289 1.6055 -0.7731 -0.2770 12632TIP3 H294471 6.139 8.034 2.363 0.0447 1.4944 -2.3977 12633TIP3 OH294472 2.605 1.880 0.873 -0.1401 -0.1549 -0.3865 12633TIP3 H194473 2.617 1.796 0.828 -1.3942 -0.4696 -0.1757 12633TIP3 H294474 2.510 1.887 0.885 0.0688 0.5163 1.0882 12634TIP3 OH294475 5.871 6.473 0.789 -0.2879 0.1079 0.0358 12634TIP3 H194476 5.955 6.454 0.749 0.0586 3.4306 -1.1316 12634TIP3 H294477 5.809 6.417 0.742 0.8902 -0.4076 -0.9697 12635TIP3 OH294478 6.602 10.235 2.097 0.0761 0.2164 0.1975 12635TIP3 H194479 6.564 10.311 2.052 3.2314 1.3113 -0.8802 12635TIP3 H294480 6.527 10.191 2.138 -2.1626 2.5988 -1.0712 12636TIP3 OH294481 9.882 1.439 3.737 -0.1619 0.3456 0.2751 12636TIP3 H194482 9.838 1.468 3.817 -1.1167 0.2809 -0.2162 12636TIP3 H294483 9.900 1.521 3.689 -1.5545 0.2583 -0.4398 12637TIP3 OH294484 3.839 0.072 4.426 0.1372 -0.9308 -0.6748 12637TIP3 H194485 3.774 0.003 4.411 -0.4975 -1.0578 2.0864 12637TIP3 H294486 3.897 0.036 4.493 1.4890 0.2218 -1.1633 12638TIP3 OH294487 9.428 0.209 4.759 -0.1253 0.5939 0.6035 12638TIP3 H194488 9.464 0.220 4.847 0.5180 2.0287 0.1838 12638TIP3 H294489 9.435 0.295 4.719 -1.3604 0.2073 -0.5140 12639TIP3 OH294490 0.821 1.128 12.417 0.6932 -0.2963 -0.1169 12639TIP3 H194491 0.884 1.174 12.361 2.1895 0.4156 1.9913 12639TIP3 H294492 0.735 1.160 12.387 1.4352 0.3594 -1.6870 12640TIP3 OH294493 7.500 2.224 9.176 0.9787 -0.8289 -0.5196 12640TIP3 H194494 7.486 2.160 9.246 0.8106 -0.2868 -0.0442 12640TIP3 H294495 7.490 2.309 9.219 0.8989 -0.4836 -1.2019 12641TIP3 OH294496 4.823 7.947 4.639 -0.4995 -0.0262 -0.1142 12641TIP3 H194497 4.749 7.897 4.604 0.6833 -2.8231 1.0898 12641TIP3 H294498 4.783 8.006 4.703 -1.8706 -0.1038 -0.8494 12642TIP3 OH294499 11.421 3.893 10.099 -0.2321 -0.4074 -0.4048 12642TIP3 H194500 11.474 3.919 10.023 0.1114 1.1807 0.3278 12642TIP3 H294501 11.356 3.962 10.108 2.5177 2.1137 3.3722 12643TIP3 OH294502 7.217 11.012 9.962 0.1331 0.1073 -0.1998 12643TIP3 H194503 7.271 11.048 9.892 1.5195 -0.9177 0.3029 12643TIP3 H294504 7.128 11.013 9.926 0.7062 0.2997 -1.6851 12644TIP3 OH294505 9.227 3.498 8.743 0.1224 0.2062 0.3992 12644TIP3 H194506 9.141 3.456 8.750 -0.2664 0.4668 -2.0099 12644TIP3 H294507 9.229 3.560 8.816 -0.7416 -1.4460 1.9021 12645TIP3 OH294508 5.694 1.142 0.231 -0.1409 0.2562 0.0160 12645TIP3 H194509 5.632 1.215 0.223 0.5090 0.7104 -1.1337 12645TIP3 H294510 5.771 1.181 0.271 -0.5884 -0.3276 1.5154 12646TIP3 OH294511 7.186 11.025 9.681 0.2265 0.5136 0.0410 12646TIP3 H194512 7.119 10.972 9.636 1.1781 -1.0092 0.3273 12646TIP3 H294513 7.269 10.982 9.659 1.1455 2.3623 -0.3210 12647TIP3 OH294514 5.495 1.066 9.130 -0.6253 0.3485 0.1040 12647TIP3 H194515 5.571 1.079 9.187 0.5064 -0.3022 -1.1737 12647TIP3 H294516 5.445 0.997 9.172 -0.1251 0.2756 0.6006 12648TIP3 OH294517 3.654 11.071 2.975 -0.1252 0.1177 -0.6890 12648TIP3 H194518 3.644 11.166 2.983 -0.2810 0.1588 -1.3347 12648TIP3 H294519 3.748 11.057 2.985 0.0279 0.4484 -1.5346 12649TIP3 OH294520 10.880 0.008 8.104 0.0778 0.2334 0.0063 12649TIP3 H194521 10.867 0.088 8.054 0.6426 0.4073 0.1297 12649TIP3 H294522 10.955 -0.035 8.061 0.5733 0.3886 0.6963 12650TIP3 OH294523 2.047 5.883 10.785 0.3673 -0.1469 0.0698 12650TIP3 H194524 1.968 5.859 10.833 1.1609 0.2212 1.6604 12650TIP3 H294525 2.116 5.829 10.825 1.0262 0.0156 -0.8230 12651TIP3 OH294526 11.376 5.286 4.021 -0.2058 -0.4938 -0.1864 12651TIP3 H194527 11.437 5.307 4.091 -0.8744 1.9414 -0.2601 12651TIP3 H294528 11.291 5.317 4.053 -0.4462 1.1239 -2.2124 12652TIP3 OH294529 5.584 6.515 3.043 0.8299 0.6056 0.0180 12652TIP3 H194530 5.586 6.422 3.065 -0.8111 0.8614 1.4802 12652TIP3 H294531 5.664 6.529 2.993 2.6456 -0.9843 2.2463 12653TIP3 OH294532 3.505 11.253 2.355 0.2766 -0.0041 -0.5556 12653TIP3 H194533 3.564 11.194 2.308 0.9086 1.1337 -1.2286 12653TIP3 H294534 3.515 11.228 2.447 0.1063 -1.3066 -0.8760 12654TIP3 OH294535 5.157 4.636 12.660 -0.6908 0.4982 -0.5545 12654TIP3 H194536 5.142 4.706 12.597 -1.4750 -0.3129 -1.2868 12654TIP3 H294537 5.213 4.574 12.614 -1.6745 -0.3403 -0.6566 12655TIP3 OH294538 2.866 7.604 9.984 0.5016 -0.3217 0.0786 12655TIP3 H194539 2.949 7.570 9.951 0.4886 -0.0078 -0.2945 12655TIP3 H294540 2.845 7.676 9.924 0.8224 0.7293 1.1989 12656TIP3 OH294541 11.748 10.134 0.995 -0.8454 0.6692 -0.4635 12656TIP3 H194542 11.825 10.137 0.939 0.6424 0.8093 1.5040 12656TIP3 H294543 11.706 10.219 0.983 0.2495 1.2484 -0.3115 12657TIP3 OH294544 3.300 9.120 9.527 0.5974 0.0752 0.1899 12657TIP3 H194545 3.223 9.137 9.473 -0.3248 -0.1718 1.3921 12657TIP3 H294546 3.289 9.031 9.558 -0.5740 1.1849 3.3411 12658TIP3 OH294547 7.180 2.140 10.908 0.1355 0.5514 0.3022 12658TIP3 H194548 7.256 2.192 10.882 -0.1059 0.7276 -0.0560 12658TIP3 H294549 7.187 2.134 11.004 0.3543 0.9465 0.3121 12659TIP3 OH294550 2.708 3.759 3.725 -0.2616 0.0325 0.0998 12659TIP3 H194551 2.659 3.841 3.725 -0.7406 -0.2436 -0.4256 12659TIP3 H294552 2.799 3.785 3.716 -0.3434 0.5360 0.6700 12660TIP3 OH294553 1.322 8.023 3.586 -0.1461 0.0475 -0.0528 12660TIP3 H194554 1.363 8.109 3.577 -0.7308 0.3917 0.5176 12660TIP3 H294555 1.285 8.006 3.499 -1.7943 1.3020 0.3590 12661TIP3 OH294556 1.353 4.048 11.506 0.0500 0.0295 0.2873 12661TIP3 H194557 1.290 4.028 11.437 -0.1682 0.4497 0.3591 12661TIP3 H294558 1.332 4.138 11.532 -1.5332 -0.8908 2.6001 12662TIP3 OH294559 7.798 4.533 12.931 -0.1352 -0.0563 -0.9029 12662TIP3 H194560 7.866 4.494 12.984 -3.0428 -2.5104 1.3740 12662TIP3 H294561 7.732 4.563 12.994 -2.6491 -0.8250 -2.9835 12663TIP3 OH294562 9.592 6.310 1.023 0.1291 0.4085 0.0242 12663TIP3 H194563 9.530 6.365 0.977 -0.3325 -0.4526 -0.4126 12663TIP3 H294564 9.658 6.370 1.057 -0.4420 1.2317 -0.3060 12664TIP3 OH294565 6.767 1.364 9.247 0.3356 0.2479 -0.0078 12664TIP3 H194566 6.747 1.274 9.222 0.2918 0.3442 -0.3192 12664TIP3 H294567 6.852 1.382 9.206 1.0990 -0.1675 1.3286 12665TIP3 OH294568 7.772 4.380 10.838 -0.4411 0.2930 0.0558 12665TIP3 H194569 7.740 4.356 10.925 0.1969 0.4390 0.3364 12665TIP3 H294570 7.693 4.405 10.789 -0.6880 1.3708 0.9577 12666TIP3 OH294571 4.457 2.266 11.033 -0.4680 0.6506 -0.4525 12666TIP3 H194572 4.401 2.343 11.030 -0.3235 0.7296 -1.8005 12666TIP3 H294573 4.397 2.192 11.024 -0.5619 0.6200 0.3780 12667TIP3 OH294574 5.982 3.404 3.053 0.4831 0.0838 -0.1823 12667TIP3 H194575 5.959 3.497 3.058 0.1599 0.0530 -0.9590 12667TIP3 H294576 5.927 3.369 2.983 -0.2461 -0.9548 0.8621 12668TIP3 OH294577 8.555 3.179 2.375 -0.9044 -0.1747 0.3110 12668TIP3 H194578 8.525 3.178 2.466 -0.8767 0.4732 0.3281 12668TIP3 H294579 8.650 3.173 2.381 -0.9198 -0.4556 0.3097 12669TIP3 OH294580 11.154 2.580 9.350 -0.2859 -0.3464 0.0129 12669TIP3 H194581 11.168 2.646 9.418 1.0797 -2.4590 1.8861 12669TIP3 H294582 11.095 2.517 9.389 -2.2854 0.0891 -2.0736 12670TIP3 OH294583 7.491 9.720 3.938 0.2494 -0.4097 0.0048 12670TIP3 H194584 7.478 9.625 3.936 1.6023 -0.5997 -0.6254 12670TIP3 H294585 7.545 9.739 3.861 0.0311 0.8720 0.1419 12671TIP3 OH294586 10.624 7.779 1.205 0.0409 0.2179 0.4475 12671TIP3 H194587 10.532 7.776 1.230 0.1990 0.8122 1.1084 12671TIP3 H294588 10.641 7.871 1.186 -0.5382 -0.3005 -3.7301 12672TIP3 OH294589 9.747 6.369 3.476 0.3782 0.2507 -0.5257 12672TIP3 H194590 9.765 6.441 3.416 -0.5670 -1.1293 -2.5792 12672TIP3 H294591 9.817 6.375 3.542 0.7673 2.5242 -1.0632 12673TIP3 OH294592 3.195 6.961 1.350 0.2477 -0.0521 -0.5370 12673TIP3 H194593 3.278 6.927 1.382 0.6892 0.4457 -1.1389 12673TIP3 H294594 3.142 6.973 1.430 0.5738 -0.8143 -0.1973 12674TIP3 OH294595 8.147 10.039 2.016 -0.5370 0.1978 0.3741 12674TIP3 H194596 8.085 10.095 1.970 -1.1284 0.7137 1.7398 12674TIP3 H294597 8.093 9.987 2.075 0.0852 -1.2941 -0.3295 12675TIP3 OH294598 8.983 5.844 3.735 -0.0110 0.4105 0.4392 12675TIP3 H194599 9.048 5.787 3.694 0.2133 0.7093 0.3700 12675TIP3 H294600 8.899 5.808 3.709 0.0250 2.3691 -2.9530 12676TIP3 OH294601 9.361 9.101 2.113 -0.0728 -0.2467 0.0979 12676TIP3 H194602 9.429 9.080 2.176 0.9943 -0.6193 -1.1202 12676TIP3 H294603 9.298 9.029 2.120 0.3346 -0.5821 0.3328 12677TIP3 OH294604 7.507 6.554 3.435 0.0899 0.2900 -0.0225 12677TIP3 H194605 7.582 6.527 3.488 -0.2388 -1.1671 -0.2396 12677TIP3 H294606 7.519 6.648 3.421 1.4916 0.2127 0.5262 12678TIP3 OH294607 10.419 7.330 0.206 -0.2014 -0.2951 -0.2842 12678TIP3 H194608 10.340 7.318 0.259 -1.0327 -0.5234 -1.5379 12678TIP3 H294609 10.393 7.394 0.139 1.2306 1.0374 0.3703 12679TIP3 OH294610 0.395 2.030 12.352 0.0585 1.0657 0.0365 12679TIP3 H194611 0.408 2.095 12.422 0.8399 2.2290 -1.1425 12679TIP3 H294612 0.362 2.081 12.278 -0.7433 -0.1374 -0.4666 12680TIP3 OH294613 1.198 0.158 1.561 -0.3917 -0.7030 -0.2895 12680TIP3 H194614 1.192 0.248 1.594 -0.4924 -0.4572 -0.9617 12680TIP3 H294615 1.291 0.137 1.565 -0.4775 -0.9424 0.8210 12681TIP3 OH294616 6.461 0.787 0.905 -0.6968 0.3980 0.4886 12681TIP3 H194617 6.416 0.775 0.821 0.2677 0.6963 -0.0895 12681TIP3 H294618 6.462 0.882 0.918 -1.1970 0.3319 1.0463 12682TIP3 OH294619 6.047 9.418 10.104 0.7624 0.1150 -0.4493 12682TIP3 H194620 6.016 9.497 10.148 -1.5211 0.1349 -1.8695 12682TIP3 H294621 6.142 9.426 10.103 0.5996 3.0870 -0.9185 12683TIP3 OH294622 0.799 1.830 4.175 -0.0342 0.0075 0.3574 12683TIP3 H194623 0.808 1.909 4.122 0.4647 -0.8695 -0.9008 12683TIP3 H294624 0.792 1.759 4.112 -1.2474 -0.8898 1.4610 12684TIP3 OH294625 11.347 4.239 3.532 -0.0115 0.2117 0.3246 12684TIP3 H194626 11.279 4.297 3.498 0.9725 0.5934 -1.0407 12684TIP3 H294627 11.308 4.152 3.530 0.2001 0.1071 -2.4500 12685TIP3 OH294628 4.913 3.183 1.585 0.6301 0.5696 -0.1222 12685TIP3 H194629 4.844 3.240 1.551 -1.3972 -0.8083 1.4497 12685TIP3 H294630 4.968 3.241 1.638 -0.1009 1.4635 -0.3209 12686TIP3 OH294631 11.174 2.320 1.894 -0.5521 0.6593 0.3405 12686TIP3 H194632 11.102 2.340 1.834 0.2469 1.9944 -0.2139 12686TIP3 H294633 11.215 2.405 1.912 0.1448 0.0818 1.6013 12687TIP3 OH294634 1.897 5.970 12.744 -0.5671 0.1611 0.3202 12687TIP3 H194635 1.820 5.917 12.764 -1.4234 1.6960 1.2766 12687TIP3 H294636 1.967 5.933 12.797 -0.7514 -0.9544 -0.1942 12688TIP3 OH294637 4.644 8.463 2.250 0.3472 -0.3721 0.0487 12688TIP3 H194638 4.597 8.522 2.309 1.5953 1.2283 -0.4841 12688TIP3 H294639 4.736 8.488 2.259 0.7480 -1.2087 -1.3299 12689TIP3 OH294640 0.914 10.715 11.490 -0.3924 0.2466 0.0746 12689TIP3 H194641 0.959 10.630 11.489 0.3923 0.6515 -0.8119 12689TIP3 H294642 0.846 10.707 11.423 0.2041 0.5604 -0.5940 12690TIP3 OH294643 2.476 9.884 10.933 -0.4906 0.6634 0.4915 12690TIP3 H194644 2.436 9.798 10.923 0.6159 0.3463 -1.9506 12690TIP3 H294645 2.536 9.875 11.006 0.1907 -0.9068 -0.2168 12691TIP3 OH294646 6.710 5.378 10.821 -0.5116 0.2042 0.1930 12691TIP3 H194647 6.682 5.469 10.820 0.3658 0.5128 1.7403 12691TIP3 H294648 6.755 5.367 10.737 -1.0767 1.0157 -0.2418 12692TIP3 OH294649 11.291 10.327 9.851 -0.1079 -0.4357 -0.1657 12692TIP3 H194650 11.363 10.370 9.896 -0.6078 0.4314 -0.1806 12692TIP3 H294651 11.230 10.302 9.920 -1.2438 1.5824 -0.3743 12693TIP3 OH294652 7.365 5.938 1.046 -0.0009 0.1816 0.4374 12693TIP3 H194653 7.429 5.987 1.097 1.4130 -0.5772 -0.5517 12693TIP3 H294654 7.379 5.966 0.955 -0.8886 -0.2055 0.1681 12694TIP3 OH294655 7.239 11.779 12.092 0.0786 0.1837 -0.4854 12694TIP3 H194656 7.150 11.755 12.118 -0.5394 -1.6890 -3.7512 12694TIP3 H294657 7.276 11.821 12.170 -3.1339 -0.2656 1.4838 12695TIP3 OH294658 10.356 1.369 9.939 -0.1435 0.2522 0.1140 12695TIP3 H194659 10.341 1.392 10.031 0.2650 1.5061 -0.1106 12695TIP3 H294660 10.279 1.404 9.894 -0.3248 -0.3292 -0.0294 12696TIP3 OH294661 8.481 5.729 11.783 -0.1890 -0.7045 0.4532 12696TIP3 H194662 8.501 5.802 11.725 -0.3546 -2.5086 -2.0590 12696TIP3 H294663 8.388 5.739 11.805 -0.4126 -0.5580 -0.5261 12697TIP3 OH294664 11.380 9.259 11.888 0.3419 -0.1047 1.1371 12697TIP3 H194665 11.339 9.244 11.974 0.1761 1.2925 1.3235 12697TIP3 H294666 11.461 9.305 11.908 0.3907 0.0649 0.5551 12698TIP3 OH294667 8.868 3.830 0.170 0.0916 0.4214 0.0765 12698TIP3 H194668 8.913 3.915 0.165 0.6342 0.1730 0.5852 12698TIP3 H294669 8.794 3.839 0.111 1.5535 0.3985 -1.8673 12699TIP3 OH294670 6.454 8.778 0.046 -0.3929 -0.5549 -0.0125 12699TIP3 H194671 6.467 8.870 0.025 0.6740 -0.3912 1.2122 12699TIP3 H294672 6.501 8.730 -0.022 -0.7624 -0.1982 -0.5240 12700TIP3 OH294673 5.471 9.647 1.973 -0.3068 -0.1607 0.7118 12700TIP3 H194674 5.547 9.667 1.918 -0.3624 1.5121 1.1718 12700TIP3 H294675 5.432 9.570 1.932 -0.8732 1.5120 -2.2369 12701TIP3 OH294676 8.910 9.035 1.676 -0.1454 -0.8580 -0.1522 12701TIP3 H194677 8.966 8.964 1.707 1.2426 0.9301 1.6675 12701TIP3 H294678 8.971 9.102 1.644 -1.2749 0.5042 0.4346 12702TIP3 OH294679 8.985 10.617 11.684 0.5230 0.0555 -0.0321 12702TIP3 H194680 8.989 10.649 11.774 -2.0067 1.2262 -0.2144 12702TIP3 H294681 8.977 10.697 11.631 -0.5957 -0.6594 -1.0114 12703TIP3 OH294682 9.032 5.073 9.453 -0.0389 -0.6402 -0.7837 12703TIP3 H194683 9.091 5.146 9.473 0.3691 -0.7154 -1.6828 12703TIP3 H294684 9.012 5.034 9.539 -3.2328 2.7165 0.2549 12704TIP3 OH294685 8.061 7.265 2.418 0.1724 -0.5429 -0.2195 12704TIP3 H194686 8.063 7.203 2.491 -0.4346 -1.4602 -0.9458 12704TIP3 H294687 8.132 7.237 2.361 0.2864 -0.1833 -0.2550 12705TIP3 OH294688 6.788 11.178 11.310 0.1870 -0.2479 0.1374 12705TIP3 H194689 6.802 11.097 11.260 -0.0152 -0.3271 0.2064 12705TIP3 H294690 6.717 11.222 11.263 0.1110 -0.2412 0.2573 12706TIP3 OH294691 4.482 3.276 3.097 0.7171 0.5364 0.4941 12706TIP3 H194692 4.490 3.183 3.076 -0.8426 -0.1166 2.4207 12706TIP3 H294693 4.491 3.320 3.013 0.0418 -1.4670 -0.7208 12707TIP3 OH294694 3.312 10.207 13.083 0.2346 -0.0295 0.1401 12707TIP3 H194695 3.280 10.297 13.077 -0.0002 -0.1248 -0.0669 12707TIP3 H294696 3.292 10.169 12.997 1.8357 0.2031 -0.3831 12708TIP3 OH294697 5.933 0.150 3.595 0.2877 0.4627 0.0754 12708TIP3 H194698 5.878 0.213 3.549 -0.3518 -0.7217 -0.8180 12708TIP3 H294699 5.872 0.090 3.637 0.8438 -1.1944 -1.3770 12709TIP3 OH294700 8.686 5.341 1.380 -0.5774 -0.2796 0.0890 12709TIP3 H194701 8.780 5.350 1.366 -0.2048 -0.0710 2.4606 12709TIP3 H294702 8.648 5.361 1.294 1.4449 1.2647 -0.5313 12710TIP3 OH294703 2.335 3.610 2.885 0.4629 -0.1169 0.2966 12710TIP3 H194704 2.336 3.619 2.790 0.7278 0.2748 0.3375 12710TIP3 H294705 2.261 3.551 2.902 -0.8477 1.3620 -0.0129 12711TIP3 OH294706 3.950 0.272 9.087 0.2477 -0.3251 -0.3534 12711TIP3 H194707 3.911 0.187 9.108 -0.3366 -0.2036 -0.9361 12711TIP3 H294708 3.952 0.319 9.171 -2.1163 0.1853 -0.5301 12712TIP3 OH294709 9.897 7.965 11.806 -0.6337 -0.1920 0.5180 12712TIP3 H194710 9.865 7.877 11.829 1.6278 -1.1043 0.4150 12712TIP3 H294711 9.875 7.975 11.714 0.4524 -1.3281 0.1090 12713TIP3 OH294712 1.607 9.723 1.589 0.5283 0.0729 0.1143 12713TIP3 H194713 1.545 9.706 1.660 0.1301 -0.2545 -0.3103 12713TIP3 H294714 1.553 9.747 1.514 0.9173 -0.1815 -0.2551 12714TIP3 OH294715 7.177 6.247 0.039 0.1426 -0.6548 -0.6610 12714TIP3 H194716 7.214 6.289 -0.038 -1.4408 0.2057 -0.9972 12714TIP3 H294717 7.105 6.304 0.066 1.8069 0.1815 2.6492 12715TIP3 OH294718 8.064 3.884 12.296 -0.3960 -0.2375 0.1216 12715TIP3 H194719 7.986 3.831 12.310 -1.4210 0.7005 -1.6974 12715TIP3 H294720 8.041 3.942 12.223 1.3964 1.2704 0.6871 12716TIP3 OH294721 10.474 5.643 8.355 -0.2923 0.2069 -0.2455 12716TIP3 H194722 10.406 5.636 8.288 -0.1927 -0.8513 -0.2634 12716TIP3 H294723 10.463 5.564 8.408 -0.9198 1.4230 1.5369 12717TIP3 OH294724 7.141 11.373 1.578 -0.3672 -0.8573 0.3951 12717TIP3 H194725 7.220 11.425 1.591 -0.3329 -0.7385 -0.2896 12717TIP3 H294726 7.069 11.435 1.588 -0.3530 -0.8309 0.3295 12718TIP3 OH294727 8.099 0.826 11.744 0.4285 0.4326 0.1138 12718TIP3 H194728 8.152 0.798 11.819 -0.5260 -0.2014 0.5690 12718TIP3 H294729 8.111 0.757 11.679 -1.5571 -0.8851 1.0610 12719TIP3 OH294730 0.743 3.703 9.453 -0.1478 -0.1796 0.5154 12719TIP3 H194731 0.832 3.695 9.420 -0.0214 4.1031 -0.7213 12719TIP3 H294732 0.690 3.721 9.375 -1.3972 1.2168 1.6374 12720TIP3 OH294733 5.584 11.188 3.245 0.3524 -0.6952 0.0655 12720TIP3 H194734 5.545 11.165 3.330 1.0425 -0.4158 0.4679 12720TIP3 H294735 5.510 11.195 3.185 -0.1604 -0.6910 0.6938 12721TIP3 OH294736 2.491 8.228 11.273 0.2789 0.1425 -0.0810 12721TIP3 H194737 2.483 8.323 11.266 -0.6435 0.1268 0.6646 12721TIP3 H294738 2.413 8.200 11.320 1.7137 -0.7231 1.9700 12722TIP3 OH294739 9.643 4.916 10.204 -0.5911 0.2279 0.0839 12722TIP3 H194740 9.733 4.940 10.179 -0.1840 -0.7636 0.5495 12722TIP3 H294741 9.612 4.991 10.255 -1.3844 2.2629 -3.1087 12723TIP3 OH294742 0.956 6.253 4.209 -0.0173 0.2700 -0.0578 12723TIP3 H194743 1.016 6.200 4.157 0.8401 1.2075 -0.0587 12723TIP3 H294744 0.898 6.190 4.250 0.7893 -0.6498 -0.2886 12724TIP3 OH294745 0.278 9.268 0.739 0.6056 0.7744 0.4158 12724TIP3 H194746 0.244 9.291 0.653 -1.1179 1.2349 1.1895 12724TIP3 H294747 0.242 9.333 0.798 -1.0603 -1.4567 2.0191 12725TIP3 OH294748 1.625 6.236 2.407 0.3655 0.2423 -0.0655 12725TIP3 H194749 1.553 6.298 2.396 1.5431 1.5208 -0.7239 12725TIP3 H294750 1.610 6.198 2.494 -0.9596 0.6500 -0.0912 12726TIP3 OH294751 9.611 10.917 9.882 -0.4880 -0.3808 -0.6951 12726TIP3 H194752 9.699 10.952 9.885 -0.5768 -0.2184 0.5334 12726TIP3 H294753 9.565 10.972 9.819 -0.2536 0.8353 0.1758 12727TIP3 OH294754 3.686 3.597 12.183 0.4134 -0.3625 0.8715 12727TIP3 H194755 3.594 3.590 12.207 -0.7644 0.7506 -2.7190 12727TIP3 H294756 3.730 3.529 12.235 -1.9108 0.6755 4.5487 12728TIP3 OH294757 5.206 11.263 2.027 0.2756 0.0762 -0.2311 12728TIP3 H194758 5.290 11.229 2.056 0.3324 -0.8741 -1.4525 12728TIP3 H294759 5.202 11.242 1.934 -0.7417 1.2983 -0.4913 12729TIP3 OH294760 8.503 5.448 10.306 -0.6777 -0.2434 -0.5848 12729TIP3 H194761 8.581 5.477 10.258 0.6390 -1.3835 0.8105 12729TIP3 H294762 8.434 5.449 10.240 0.9373 -1.1648 -2.3849 12730TIP3 OH294763 11.475 2.715 3.261 -0.0068 -0.2034 -0.3114 12730TIP3 H194764 11.400 2.692 3.317 -0.4465 -0.6690 -1.0744 12730TIP3 H294765 11.508 2.796 3.299 -0.6645 -0.1901 0.2718 12731TIP3 OH294766 4.713 5.320 0.673 0.4541 -0.1550 0.4287 12731TIP3 H194767 4.653 5.387 0.639 0.7049 -0.1764 -0.0661 12731TIP3 H294768 4.738 5.353 0.759 -0.3163 -0.1788 0.6715 12732TIP3 OH294769 4.306 11.377 0.906 -0.2803 0.1604 0.4004 12732TIP3 H194770 4.371 11.340 0.965 -1.1475 -2.8823 -0.3419 12732TIP3 H294771 4.241 11.418 0.964 0.8867 0.8109 1.2820 12733TIP3 OH294772 5.540 5.821 12.681 0.2517 0.1966 -0.1526 12733TIP3 H194773 5.570 5.808 12.771 1.0802 -1.3003 -0.6145 12733TIP3 H294774 5.448 5.797 12.682 0.4497 -0.5905 0.1522 12734TIP3 OH294775 11.140 5.498 11.734 -0.8164 0.4835 -0.0295 12734TIP3 H194776 11.052 5.462 11.745 -0.3808 -0.8139 -0.5687 12734TIP3 H294777 11.142 5.576 11.790 -2.5598 1.0036 -0.6206 12735TIP3 OH294778 6.831 4.540 1.742 -0.4012 0.5185 -0.6851 12735TIP3 H194779 6.908 4.580 1.704 -0.2200 0.5347 -0.3078 12735TIP3 H294780 6.853 4.528 1.835 -0.6453 0.0245 -0.6852 12736TIP3 OH294781 10.763 4.878 0.453 0.0506 -0.4498 -0.5181 12736TIP3 H194782 10.703 4.808 0.426 0.3942 -0.7968 -0.3873 12736TIP3 H294783 10.807 4.905 0.372 0.0253 -0.4856 -0.5439 12737TIP3 OH294784 7.934 0.126 10.868 -0.4146 0.0908 0.9701 12737TIP3 H194785 7.890 0.167 10.793 -0.5806 0.3585 1.2143 12737TIP3 H294786 8.020 0.168 10.870 0.7301 -1.9775 -0.8578 12738TIP3 OH294787 2.508 10.179 4.108 0.0055 -0.2039 0.0230 12738TIP3 H194788 2.490 10.112 4.042 3.0075 -2.2010 1.0473 12738TIP3 H294789 2.496 10.135 4.192 2.8092 0.1861 0.7180 12739TIP3 OH294790 6.626 2.303 8.300 0.2330 0.7160 0.1838 12739TIP3 H194791 6.710 2.345 8.319 -0.2229 1.4845 0.5584 12739TIP3 H294792 6.565 2.345 8.360 -0.7809 1.4685 -1.3150 12740TIP3 OH294793 3.934 9.105 0.647 -0.4055 0.0770 -0.5978 12740TIP3 H194794 4.013 9.153 0.671 -2.1642 2.3688 1.1419 12740TIP3 H294795 3.953 9.014 0.669 1.4682 0.6957 0.5590 12741TIP3 OH294796 2.743 2.007 10.257 -0.1220 0.3483 -0.4478 12741TIP3 H194797 2.730 2.040 10.346 -0.7735 -0.0119 -0.4028 12741TIP3 H294798 2.657 2.015 10.216 -0.5805 -2.1658 -0.1366 12742TIP3 OH294799 2.249 0.522 10.286 0.4534 -0.4252 -0.0049 12742TIP3 H194800 2.313 0.592 10.270 -0.1789 0.8203 2.4146 12742TIP3 H294801 2.290 0.467 10.353 -1.8290 1.9214 3.6830 12743TIP3 OH294802 1.288 10.565 8.037 0.6189 0.0692 -0.4186 12743TIP3 H194803 1.241 10.483 8.022 0.6387 0.2893 -1.8211 12743TIP3 H294804 1.380 10.543 8.019 0.4829 0.6427 -2.0095 12744TIP3 OH294805 6.997 9.303 2.942 0.4290 0.1329 0.3094 12744TIP3 H194806 6.920 9.251 2.919 1.0951 -0.8928 0.3303 12744TIP3 H294807 6.980 9.332 3.032 0.1173 -0.1828 0.3544 12745TIP3 OH294808 11.174 11.082 2.553 0.3181 0.0057 -0.0716 12745TIP3 H194809 11.148 11.016 2.617 -0.0645 0.6479 0.4479 12745TIP3 H294810 11.140 11.164 2.588 -0.1716 0.3300 -1.2662 12746TIP3 OH294811 4.935 5.958 10.073 -0.0794 0.6477 -0.1608 12746TIP3 H194812 4.914 6.044 10.037 1.3988 0.5780 -1.3016 12746TIP3 H294813 4.968 5.976 10.161 -0.6749 1.1517 -0.0370 12747TIP3 OH294814 1.609 4.286 10.680 -0.4377 0.6783 0.3742 12747TIP3 H194815 1.547 4.354 10.704 -1.5328 0.4874 -1.7055 12747TIP3 H294816 1.679 4.332 10.633 -0.3798 0.5521 0.3364 12748TIP3 OH294817 7.508 6.220 8.837 0.3627 -0.0658 0.1149 12748TIP3 H194818 7.450 6.246 8.766 1.1461 3.2416 0.5504 12748TIP3 H294819 7.487 6.279 8.909 2.1032 -0.8879 1.3836 12749TIP3 OH294820 5.525 3.482 9.214 -0.0211 0.1751 -0.4017 12749TIP3 H194821 5.575 3.429 9.276 -0.4816 -0.1351 -0.2925 12749TIP3 H294822 5.575 3.478 9.133 -0.6064 -1.3414 -0.7211 12750TIP3 OH294823 9.129 7.162 12.355 0.0147 0.1660 -0.0172 12750TIP3 H194824 9.097 7.073 12.340 2.3860 -0.7606 0.0035 12750TIP3 H294825 9.155 7.193 12.269 1.7480 -0.2506 0.3263 12751TIP3 OH294826 6.977 1.853 11.741 -0.1403 0.7656 0.1994 12751TIP3 H194827 7.053 1.807 11.777 -0.5639 -1.6742 -1.7551 12751TIP3 H294828 7.012 1.898 11.663 -0.5218 0.3544 -0.2106 12752TIP3 OH294829 3.700 8.438 10.590 -0.1518 0.0478 -0.1741 12752TIP3 H194830 3.763 8.367 10.577 0.6842 0.7128 0.1822 12752TIP3 H294831 3.672 8.429 10.681 -0.5193 -0.1841 -0.3032 12753TIP3 OH294832 11.678 2.753 8.283 -0.1906 0.6906 0.6134 12753TIP3 H194833 11.607 2.688 8.282 -0.3677 0.8861 0.5832 12753TIP3 H294834 11.639 2.830 8.323 0.1724 0.6079 1.1365 12754TIP3 OH294835 0.087 8.870 3.212 0.8194 -0.5419 0.1107 12754TIP3 H194836 0.031 8.856 3.135 -0.0634 1.2671 0.3687 12754TIP3 H294837 0.037 8.832 3.284 0.2847 0.3472 0.2170 12755TIP3 OH294838 6.077 1.979 2.371 -0.0745 -0.0859 -0.1479 12755TIP3 H194839 6.066 2.073 2.358 0.3114 0.0262 0.2918 12755TIP3 H294840 6.070 1.941 2.284 1.7865 0.5583 -0.6247 12756TIP3 OH294841 7.986 9.584 12.467 -0.4361 0.6456 0.5264 12756TIP3 H194842 7.933 9.507 12.444 -2.3429 1.7856 0.9128 12756TIP3 H294843 8.057 9.584 12.403 -2.3863 0.5340 -1.7673 12757TIP3 OH294844 1.273 4.723 9.041 0.0627 0.0169 -0.0207 12757TIP3 H194845 1.203 4.662 9.063 1.0472 -0.7754 1.0628 12757TIP3 H294846 1.235 4.809 9.055 -1.0425 -0.3588 -0.5863 12758TIP3 OH294847 1.008 2.675 11.751 1.1889 0.5544 0.2653 12758TIP3 H194848 0.952 2.610 11.793 0.6786 0.6296 -0.2863 12758TIP3 H294849 0.963 2.758 11.765 0.7697 0.5244 -0.8243 12759TIP3 OH294850 4.247 5.840 11.908 -0.0170 0.0345 0.6634 12759TIP3 H194851 4.232 5.900 11.981 0.3561 0.2634 0.5509 12759TIP3 H294852 4.190 5.871 11.838 0.5465 0.5592 0.4325 12760TIP3 OH294853 4.575 9.752 9.784 -0.5420 0.3535 -0.4567 12760TIP3 H194854 4.542 9.730 9.871 0.0096 0.6589 -0.1653 12760TIP3 H294855 4.655 9.700 9.774 -0.4999 0.4637 -0.7071 12761TIP3 OH294856 0.732 7.601 8.994 0.0659 0.2824 0.5201 12761TIP3 H194857 0.746 7.519 9.040 1.7908 -0.0665 -0.5228 12761TIP3 H294858 0.687 7.576 8.913 0.2247 0.4242 0.3867 12762TIP3 OH294859 10.329 10.462 13.202 0.0587 -0.0635 0.4956 12762TIP3 H194860 10.327 10.521 13.126 -2.4720 0.7430 1.1172 12762TIP3 H294861 10.281 10.384 13.173 0.2994 -0.3389 0.8350 12763TIP3 OH294862 3.216 7.581 11.381 0.5140 -0.3351 -0.4192 12763TIP3 H194863 3.262 7.584 11.466 1.4255 -1.7401 -0.8170 12763TIP3 H294864 3.146 7.517 11.394 -0.6544 0.9561 -0.1573 12764TIP3 OH294865 4.786 8.691 4.377 0.2862 0.0979 0.3778 12764TIP3 H194866 4.851 8.695 4.447 0.6343 -0.2183 0.0747 12764TIP3 H294867 4.705 8.719 4.419 0.5916 0.3819 0.7874 12765TIP3 OH294868 10.495 7.677 2.178 0.6692 -0.0831 0.2396 12765TIP3 H194869 10.472 7.769 2.181 1.4295 0.0843 0.9074 12765TIP3 H294870 10.544 7.660 2.258 1.0503 -0.9270 -0.1493 12766TIP3 OH294871 5.939 6.762 2.324 -0.6886 0.3962 0.4658 12766TIP3 H194872 5.909 6.705 2.253 -0.2114 -0.9275 1.2848 12766TIP3 H294873 5.878 6.835 2.323 -0.0489 0.9768 -1.9917 12767TIP3 OH294874 4.896 9.315 8.564 0.4216 -0.0385 -0.7348 12767TIP3 H194875 4.902 9.296 8.470 -0.4901 -0.7035 -0.6644 12767TIP3 H294876 4.890 9.411 8.568 -0.4139 -0.0556 -1.4070 12768TIP3 OH294877 3.737 4.067 1.781 0.1411 -0.1378 -0.2159 12768TIP3 H194878 3.702 4.150 1.813 1.2401 1.4566 -2.8144 12768TIP3 H294879 3.664 4.026 1.735 -0.9457 -1.6246 2.6147 12769TIP3 OH294880 1.081 7.795 0.884 -0.6953 -0.2014 0.8387 12769TIP3 H194881 1.156 7.805 0.943 0.6797 -1.0782 -0.6587 12769TIP3 H294882 1.027 7.727 0.924 -0.5192 0.1864 1.7581 12770TIP3 OH294883 0.260 6.837 11.607 0.0034 -0.1019 -0.3418 12770TIP3 H194884 0.338 6.782 11.610 -1.4448 -2.2939 -0.2631 12770TIP3 H294885 0.247 6.866 11.697 0.6520 0.2002 -0.3394 12771TIP3 OH294886 8.948 2.933 10.850 -0.0003 -0.2746 0.3512 12771TIP3 H194887 8.892 2.887 10.787 2.8407 -2.2771 -0.9441 12771TIP3 H294888 8.953 2.874 10.925 1.7595 -1.0713 -0.3301 12772TIP3 OH294889 8.053 11.236 2.462 0.1311 0.6756 -0.7809 12772TIP3 H194890 7.980 11.267 2.408 -1.0089 -1.5597 -0.6336 12772TIP3 H294891 8.011 11.198 2.539 1.5106 0.1948 -0.2464 12773TIP3 OH294892 2.817 1.452 11.349 0.7394 0.6199 -0.0757 12773TIP3 H194893 2.912 1.445 11.349 0.6319 -1.2667 -0.3453 12773TIP3 H294894 2.790 1.415 11.265 -0.2697 0.2668 0.3871 12774TIP3 OH294895 7.548 7.229 9.503 0.1424 -0.3426 -0.0076 12774TIP3 H194896 7.494 7.152 9.522 1.6207 -1.0732 1.4818 12774TIP3 H294897 7.637 7.202 9.524 0.6563 1.9268 1.1057 12775TIP3 OH294898 10.102 11.082 11.243 -0.0885 0.2108 0.1397 12775TIP3 H194899 10.174 11.033 11.204 1.0971 0.0402 2.3531 12775TIP3 H294900 10.046 11.016 11.283 0.2410 0.4765 1.0863 12776TIP3 OH294901 5.567 2.839 11.714 -0.6014 0.4233 0.2327 12776TIP3 H194902 5.621 2.915 11.691 1.9000 -1.6193 -1.1601 12776TIP3 H294903 5.568 2.837 11.810 1.4986 0.7257 0.2644 12777TIP3 OH294904 5.145 10.177 10.344 -0.4411 -0.3374 -0.2184 12777TIP3 H194905 5.199 10.242 10.390 -2.3476 0.4699 0.9758 12777TIP3 H294906 5.205 10.137 10.281 0.9268 2.2231 -0.6745 12778TIP3 OH294907 0.017 7.681 3.113 0.3613 -1.0420 -0.3342 12778TIP3 H194908 0.079 7.608 3.105 1.5337 -0.2073 0.7615 12778TIP3 H294909 -0.057 7.655 3.058 2.1832 -1.5296 -2.7132 12779TIP3 OH294910 7.472 2.153 5.180 -0.1710 0.1726 -0.8700 12779TIP3 H194911 7.486 2.059 5.175 -0.6583 0.0930 -0.7426 12779TIP3 H294912 7.560 2.191 5.171 0.1013 -0.3102 -0.2735 12780TIP3 OH294913 1.847 2.355 9.852 0.1618 -0.2671 0.0131 12780TIP3 H194914 1.765 2.384 9.814 -0.2480 -3.4982 -1.8324 12780TIP3 H294915 1.822 2.291 9.919 1.1490 0.2786 0.9481 12781TIP3 OH294916 6.885 2.634 10.376 0.1564 -0.2452 0.2018 12781TIP3 H194917 6.809 2.674 10.419 0.0472 1.1743 -1.2218 12781TIP3 H294918 6.888 2.545 10.411 -0.4049 0.5654 2.5026 12782TIP3 OH294919 8.547 9.237 2.319 -0.0015 -0.0147 0.4534 12782TIP3 H194920 8.491 9.160 2.314 -1.3329 0.4558 4.7506 12782TIP3 H294921 8.519 9.292 2.246 -0.5234 -2.5558 -1.3861 12783TIP3 OH294922 6.911 11.350 12.616 -0.1178 -0.5432 0.1535 12783TIP3 H194923 6.934 11.439 12.643 2.3772 -1.1296 0.1200 12783TIP3 H294924 6.842 11.324 12.677 0.7650 0.5642 1.6939 12784TIP3 OH294925 6.046 9.724 3.476 0.1595 -0.7479 0.1455 12784TIP3 H194926 6.049 9.687 3.387 1.1795 -0.2712 -0.0236 12784TIP3 H294927 6.137 9.730 3.503 -0.0157 1.0621 0.4212 12785TIP3 OH294928 2.079 2.437 10.184 0.2826 0.7630 -0.2947 12785TIP3 H194929 2.006 2.484 10.144 -0.3909 -1.0773 -1.3659 12785TIP3 H294930 2.038 2.379 10.249 0.6125 -0.9078 -1.4925 12786TIP3 OH294931 2.694 3.975 2.715 -0.1250 0.4829 0.5817 12786TIP3 H194932 2.724 4.065 2.698 -1.3782 0.9478 0.7143 12786TIP3 H294933 2.727 3.955 2.802 2.0954 -0.0671 -0.2984 12787TIP3 OH294934 9.820 4.730 2.692 0.4271 0.4330 0.5062 12787TIP3 H194935 9.891 4.779 2.650 1.3703 -1.0108 0.3542 12787TIP3 H294936 9.766 4.798 2.733 -0.0132 1.8699 -2.1602 12788TIP3 OH294937 6.794 10.780 12.939 -0.0367 -0.3624 -0.0374 12788TIP3 H194938 6.878 10.741 12.965 0.1704 -0.4518 -0.8157 12788TIP3 H294939 6.812 10.821 12.855 -0.8373 -0.5711 -0.3179 12789TIP3 OH294940 3.626 8.844 8.606 0.8151 0.0599 0.1060 12789TIP3 H194941 3.541 8.806 8.581 1.7699 -1.5559 -0.8507 12789TIP3 H294942 3.606 8.935 8.626 -0.8055 0.3902 -2.4916 12790TIP3 OH294943 9.712 0.012 3.736 -1.2125 0.4504 -0.2336 12790TIP3 H194944 9.664 0.094 3.723 -1.4515 0.4218 0.4650 12790TIP3 H294945 9.791 0.038 3.784 -0.0944 0.6254 -2.0809 12791TIP3 OH294946 5.817 8.417 10.126 -0.0206 -0.1393 -0.0399 12791TIP3 H194947 5.909 8.395 10.143 -0.2772 -1.0810 0.1658 12791TIP3 H294948 5.786 8.347 10.068 -1.1922 -1.0715 1.6157 12792TIP3 OH294949 8.836 9.346 1.547 0.5384 1.1685 -0.3172 12792TIP3 H194950 8.818 9.431 1.589 0.7849 1.2541 -0.3865 12792TIP3 H294951 8.925 9.324 1.574 0.4903 0.9510 -0.3343 12793TIP3 OH294952 5.256 2.332 9.011 -0.5529 -0.5252 -0.1492 12793TIP3 H194953 5.233 2.252 9.057 0.6853 -0.0989 1.2993 12793TIP3 H294954 5.259 2.399 9.080 -1.0852 0.6584 -1.2476 12794TIP3 OH294955 3.594 5.189 11.563 0.2834 0.5558 -0.3279 12794TIP3 H194956 3.520 5.140 11.528 0.6173 -0.4714 0.3701 12794TIP3 H294957 3.592 5.272 11.515 -0.8785 0.2599 -0.8312 12795TIP3 OH294958 6.832 7.513 12.863 -0.1427 -0.2513 -0.0455 12795TIP3 H194959 6.845 7.560 12.781 0.7972 -2.1804 -1.0835 12795TIP3 H294960 6.742 7.533 12.889 -0.2930 0.7936 -1.2901 12796TIP3 OH294961 5.322 6.347 3.510 -0.0976 0.0725 0.4100 12796TIP3 H194962 5.301 6.381 3.598 -0.9542 -0.1901 0.3115 12796TIP3 H294963 5.290 6.414 3.450 -0.9787 -0.4850 0.2458 12797TIP3 OH294964 7.894 0.803 1.965 -0.0189 -0.2148 -0.1135 12797TIP3 H194965 7.883 0.887 2.009 0.2762 -0.8842 1.2812 12797TIP3 H294966 7.925 0.826 1.877 -0.0481 1.1354 0.2161 12798TIP3 OH294967 11.575 1.107 9.646 0.0126 -0.6336 0.2614 12798TIP3 H194968 11.526 1.187 9.628 0.6218 -0.2491 0.2774 12798TIP3 H294969 11.512 1.037 9.631 0.4020 -0.3924 -3.3970 12799TIP3 OH294970 11.028 9.226 3.615 -0.1709 -0.7989 0.2182 12799TIP3 H194971 10.945 9.272 3.611 0.1033 -0.3842 -1.3332 12799TIP3 H294972 11.094 9.293 3.595 0.4505 -1.3145 0.4896 12800TIP3 OH294973 7.035 0.699 12.753 -0.2361 -0.8132 0.3191 12800TIP3 H194974 7.001 0.742 12.832 -1.4334 -0.8505 -0.1507 12800TIP3 H294975 7.113 0.652 12.783 -0.7708 -0.9612 1.5244 12801TIP3 OH294976 9.511 2.860 8.879 0.2124 -0.4413 -0.1093 12801TIP3 H194977 9.487 2.795 8.814 -0.3384 -0.2573 -0.0944 12801TIP3 H294978 9.536 2.809 8.956 0.9762 -0.6628 -0.4883 12802TIP3 OH294979 9.037 7.686 0.639 -0.0489 0.2635 -0.2521 12802TIP3 H194980 9.046 7.745 0.713 -1.7277 0.7301 -0.3882 12802TIP3 H294981 8.947 7.653 0.644 -0.0462 -0.0640 -1.8015 12803TIP3 OH294982 3.062 5.373 11.263 0.4120 0.0793 0.1032 12803TIP3 H194983 2.993 5.311 11.288 -1.9103 2.0857 -0.9412 12803TIP3 H294984 3.101 5.335 11.185 0.3484 -0.9660 0.5640 12804TIP3 OH294985 10.293 0.208 10.945 -0.3373 0.5060 0.1170 12804TIP3 H194986 10.240 0.212 10.866 -0.1349 -1.6987 -0.2041 12804TIP3 H294987 10.374 0.254 10.921 0.1869 -1.0802 -1.4095 12805TIP3 OH294988 4.612 9.073 2.857 -0.5329 0.0510 -0.3845 12805TIP3 H194989 4.689 9.128 2.842 -0.1381 -0.4859 -0.3595 12805TIP3 H294990 4.545 9.134 2.887 0.7554 0.1308 2.6521 12806TIP3 OH294991 0.571 1.941 4.781 0.0243 0.7439 -0.1221 12806TIP3 H194992 0.485 1.910 4.752 0.0359 0.7863 -0.1998 12806TIP3 H294993 0.584 2.023 4.734 0.1142 0.7299 -0.1212 12807TIP3 OH294994 2.419 11.020 9.639 0.3038 -0.2428 -0.5267 12807TIP3 H194995 2.437 10.987 9.551 1.2114 -0.2375 -0.3591 12807TIP3 H294996 2.386 10.944 9.687 -0.2118 -0.2411 -0.8705 12808TIP3 OH294997 2.168 3.756 9.501 0.6360 0.1877 -0.1515 12808TIP3 H194998 2.250 3.779 9.457 0.3877 0.1000 -0.6693 12808TIP3 H294999 2.175 3.662 9.518 0.7919 0.2492 0.1231 12809TIP3 OH295000 7.485 5.158 10.097 -0.4644 -0.4914 0.3971 12809TIP3 H195001 7.466 5.076 10.144 -1.3877 -0.6255 -0.1918 12809TIP3 H295002 7.412 5.216 10.119 0.5497 0.4683 1.4153 12810TIP3 OH295003 7.581 5.409 4.452 -0.1829 -0.2311 -0.5132 12810TIP3 H195004 7.662 5.383 4.497 -0.7152 -0.5506 0.2796 12810TIP3 H295005 7.592 5.502 4.435 0.2642 -0.2260 -0.2119 12811TIP3 OH295006 1.933 6.333 11.124 -0.2690 0.6419 -0.5320 12811TIP3 H195007 1.899 6.417 11.154 0.2177 1.1935 -1.4708 12811TIP3 H295008 2.007 6.315 11.181 -2.3805 -0.8687 1.9494 12812TIP3 OH295009 0.306 6.608 9.273 0.7548 -0.2612 -0.1404 12812TIP3 H195010 0.366 6.556 9.221 2.4614 0.8501 0.6239 12812TIP3 H295011 0.326 6.699 9.250 -1.5391 0.1438 -0.8025 12813TIP3 OH295012 1.996 1.893 3.313 0.0672 0.2082 0.1446 12813TIP3 H195013 2.082 1.931 3.329 0.8377 -1.0669 -0.7607 12813TIP3 H295014 1.953 1.893 3.399 0.2830 2.4084 0.2959 12814TIP3 OH295015 6.190 7.253 0.557 0.2023 0.2531 -0.1597 12814TIP3 H195016 6.253 7.209 0.614 0.7418 1.8539 0.5532 12814TIP3 H295017 6.199 7.209 0.472 0.3913 -1.2570 0.6093 12815TIP3 OH295018 8.769 1.895 11.182 -0.4145 0.4266 -0.1585 12815TIP3 H195019 8.759 1.825 11.118 0.1376 -0.0533 0.2540 12815TIP3 H295020 8.686 1.942 11.181 -1.9515 -1.9696 1.5762 12816TIP3 OH295021 4.392 7.445 12.950 0.1044 0.3804 0.5179 12816TIP3 H195022 4.361 7.367 12.996 2.1964 -1.3933 -0.9104 12816TIP3 H295023 4.343 7.446 12.868 0.2630 0.4388 0.4239 12817TIP3 OH295024 4.407 7.107 4.421 0.2049 -0.2644 -0.0978 12817TIP3 H195025 4.330 7.085 4.473 -0.6403 1.4665 -0.5344 12817TIP3 H295026 4.406 7.043 4.349 -0.9897 -0.1204 -0.2368 12818TIP3 OH295027 10.611 3.750 8.682 -0.1534 -0.3616 -0.0117 12818TIP3 H195028 10.605 3.722 8.591 0.4033 0.3337 -0.2765 12818TIP3 H295029 10.587 3.673 8.733 -1.6095 -0.4260 -0.7617 12819TIP3 OH295030 10.033 10.272 3.788 0.3698 0.5383 -0.5104 12819TIP3 H195031 9.959 10.239 3.838 -1.1806 1.2483 -2.2109 12819TIP3 H295032 10.107 10.269 3.849 -0.8533 -0.9442 1.0036 12820TIP3 OH295033 5.650 11.400 3.752 0.0772 -0.1267 -0.5417 12820TIP3 H195034 5.573 11.351 3.782 0.2721 0.4624 1.0150 12820TIP3 H295035 5.662 11.373 3.661 -1.5159 -0.7991 -0.5807 12821TIP3 OH295036 5.969 4.897 9.673 0.7624 -0.6503 -0.4646 12821TIP3 H195037 5.986 4.811 9.635 0.7089 -2.1760 2.6304 12821TIP3 H295038 6.024 4.900 9.751 -3.0571 -0.2056 2.5110 12822TIP3 OH295039 8.278 0.705 8.256 -0.6003 0.0043 -0.2197 12822TIP3 H195040 8.203 0.651 8.229 -1.4594 1.0028 0.0971 12822TIP3 H295041 8.279 0.777 8.194 0.4055 -0.2373 -0.5049 12823TIP3 OH295042 10.245 3.884 4.348 -0.3278 0.4162 0.4918 12823TIP3 H195043 10.336 3.875 4.317 -0.3608 -0.5307 0.6387 12823TIP3 H295044 10.196 3.910 4.271 -0.1929 -0.6749 0.0121 12824TIP3 OH295045 0.471 6.787 4.867 0.4278 -0.5645 0.0253 12824TIP3 H195046 0.491 6.874 4.833 0.2997 -0.6030 -0.1586 12824TIP3 H295047 0.555 6.751 4.895 0.7282 -0.9722 -1.3143 12825TIP3 OH295048 9.382 2.309 3.837 0.0614 0.2841 0.5265 12825TIP3 H195049 9.405 2.270 3.753 -0.1724 1.7817 -0.2703 12825TIP3 H295050 9.454 2.286 3.895 -0.1478 -1.4406 0.1671 12826TIP3 OH295051 6.774 8.057 12.906 -0.4742 0.1660 0.5637 12826TIP3 H195052 6.842 8.033 12.969 1.8522 3.5764 -0.3768 12826TIP3 H295053 6.726 8.128 12.948 -1.1390 0.1766 -0.1824 12827TIP3 OH295054 6.480 9.955 10.055 -0.2303 -0.7733 0.1466 12827TIP3 H195055 6.389 9.982 10.060 -0.9498 -3.2079 1.8196 12827TIP3 H295056 6.510 9.952 10.146 0.8898 -1.9235 -0.2242 12828TIP3 OH295057 1.481 1.844 9.430 -0.4367 -0.0281 -0.2955 12828TIP3 H195058 1.402 1.803 9.466 -0.5761 0.9512 0.5616 12828TIP3 H295059 1.448 1.912 9.371 -0.2126 -0.5365 -1.0209 12829TIP3 OH295060 9.135 6.756 10.004 -0.0330 -0.2350 0.3824 12829TIP3 H195061 9.128 6.732 9.911 1.3846 -3.2084 0.9040 12829TIP3 H295062 9.201 6.826 10.006 -2.2873 2.0902 -1.0318 12830TIP3 OH295063 5.379 7.978 0.432 0.1383 0.0416 -0.4109 12830TIP3 H195064 5.356 8.067 0.405 0.4624 0.0258 -0.7415 12830TIP3 H295065 5.327 7.922 0.374 -1.7506 -0.0123 1.1964 12831TIP3 OH295066 7.122 9.267 11.843 -0.2844 -0.4049 0.3660 12831TIP3 H195067 7.201 9.288 11.894 0.9356 1.8013 -2.1976 12831TIP3 H295068 7.051 9.313 11.889 1.0015 2.7192 -0.4838 12832TIP3 OH295069 7.082 10.300 4.045 0.2511 -0.2361 0.7750 12832TIP3 H195070 7.007 10.245 4.022 -0.3997 0.3051 1.5450 12832TIP3 H295071 7.142 10.290 3.971 -0.9757 0.0372 -0.3152 12833TIP3 OH295072 2.842 1.588 1.102 -0.0484 0.3503 0.5765 12833TIP3 H195073 2.919 1.643 1.089 -0.4954 1.5011 2.3603 12833TIP3 H295074 2.867 1.502 1.068 1.5355 1.0226 -0.0607 12834TIP3 OH295075 4.656 3.748 0.101 0.3470 0.0617 0.1234 12834TIP3 H195076 4.603 3.770 0.177 0.3883 -0.4456 0.3009 12834TIP3 H295077 4.680 3.833 0.063 0.3730 0.3142 0.7011 12835TIP3 OH295078 0.864 3.546 2.474 -0.5792 0.0866 0.6587 12835TIP3 H195079 0.820 3.589 2.548 0.4873 2.7813 -0.1238 12835TIP3 H295080 0.950 3.521 2.509 -0.5643 0.1853 0.6948 12836TIP3 OH295081 3.305 2.372 5.051 0.1242 -0.3924 0.5141 12836TIP3 H195082 3.319 2.436 5.120 1.2014 -0.3076 0.2367 12836TIP3 H295083 3.216 2.389 5.020 0.2340 0.6772 0.7473 12837TIP3 OH295084 9.176 8.935 12.913 -0.0303 -0.0277 -0.0753 12837TIP3 H195085 9.236 8.889 12.972 1.1107 0.6482 -0.6943 12837TIP3 H295086 9.096 8.946 12.965 1.4100 1.8358 1.9293 12838TIP3 OH295087 0.540 3.539 1.627 0.0284 0.4982 0.1752 12838TIP3 H195088 0.534 3.562 1.535 1.0666 1.0868 0.2436 12838TIP3 H295089 0.465 3.583 1.668 -0.4498 0.2103 -0.3845 12839TIP3 OH295090 3.246 2.679 4.396 0.5857 -0.0762 0.1822 12839TIP3 H195091 3.189 2.602 4.398 0.4062 0.0142 -0.9845 12839TIP3 H295092 3.284 2.683 4.484 4.1699 -4.1533 -0.8587 12840TIP3 OH295093 4.735 0.134 2.047 0.0756 -0.5832 0.8315 12840TIP3 H195094 4.696 0.083 1.977 -0.6715 1.1625 -0.0906 12840TIP3 H295095 4.810 0.082 2.076 -0.0036 -1.6713 -0.7863 12841TIP3 OH295096 7.268 1.771 9.436 0.2134 -0.0932 -0.0654 12841TIP3 H195097 7.300 1.815 9.515 2.1029 -0.4317 -0.5787 12841TIP3 H295098 7.260 1.679 9.462 -1.1276 0.0941 0.2592 12842TIP3 OH295099 8.667 6.454 0.654 -0.3367 -0.1680 1.3323 12842TIP3 H195100 8.669 6.364 0.624 1.5444 0.3142 -0.1986 12842TIP3 H295101 8.729 6.457 0.727 0.5391 0.1071 0.5931 12843TIP3 OH295102 2.749 6.420 1.921 -0.3352 -0.5787 -0.3425 12843TIP3 H195103 2.727 6.375 1.840 1.1630 -0.9166 -0.6000 12843TIP3 H295104 2.830 6.378 1.951 -1.2529 -0.9963 1.7517 12844TIP3 OH295105 5.830 5.250 0.810 -0.1598 -0.4352 0.1139 12844TIP3 H195106 5.755 5.199 0.781 -1.7237 0.3396 2.5087 12844TIP3 H295107 5.877 5.192 0.870 -1.0494 0.3284 1.5967 12845TIP3 OH295108 9.666 7.731 11.767 0.6456 0.2712 -0.5758 12845TIP3 H195109 9.604 7.787 11.813 0.7368 0.4907 -0.7179 12845TIP3 H295110 9.612 7.680 11.706 0.7255 1.3361 -1.5799 12846TIP3 OH295111 7.460 0.737 11.282 0.0277 0.3189 0.4417 12846TIP3 H195112 7.485 0.712 11.193 1.2441 -1.7613 1.2780 12846TIP3 H295113 7.415 0.820 11.272 -1.5506 -0.7267 -2.3301 12847TIP3 OH295114 6.080 6.651 12.377 -0.5735 -0.4458 0.3119 12847TIP3 H195115 6.150 6.704 12.339 -1.4994 -1.1544 -2.7036 12847TIP3 H295116 6.001 6.702 12.360 -1.1409 -1.3038 0.3407 12848TIP3 OH295117 1.091 8.790 0.600 0.1009 -0.1760 -0.4995 12848TIP3 H195118 1.154 8.779 0.671 -1.6508 -2.2277 0.8357 12848TIP3 H295119 1.085 8.703 0.560 -1.7122 0.0274 -0.7350 12849TIP3 OH295120 11.039 5.682 10.720 -0.1860 -0.4512 -0.0454 12849TIP3 H195121 10.982 5.729 10.780 0.4200 0.4739 -0.1713 12849TIP3 H295122 11.040 5.737 10.641 -0.8897 -1.5916 -0.8765 12850TIP3 OH295123 6.224 2.783 4.420 0.2301 -0.0041 0.1319 12850TIP3 H195124 6.175 2.866 4.426 0.2048 -0.0623 0.8692 12850TIP3 H295125 6.195 2.744 4.338 0.7356 1.0245 -0.5491 12851TIP3 OH295126 8.136 6.113 4.533 0.0865 0.0885 -0.0722 12851TIP3 H195127 8.043 6.130 4.551 0.0162 1.2101 -1.3612 12851TIP3 H295128 8.175 6.100 4.620 -1.2332 -0.2262 0.4977 12852TIP3 OH295129 7.199 2.744 12.646 0.4090 -0.2989 0.5937 12852TIP3 H195130 7.215 2.722 12.738 -2.5597 -1.8196 0.8699 12852TIP3 H295131 7.225 2.665 12.598 0.1517 -0.2361 0.3465 12853TIP3 OH295132 1.742 11.373 3.732 -0.1067 -0.7338 0.4378 12853TIP3 H195133 1.834 11.359 3.708 -0.7578 -1.6289 -1.8125 12853TIP3 H295134 1.711 11.287 3.758 -0.6988 -0.7710 -0.3639 12854TIP3 OH295135 2.636 11.136 11.960 -0.3890 -0.3866 0.2202 12854TIP3 H195136 2.601 11.186 12.033 -0.4652 -0.1483 0.0237 12854TIP3 H295137 2.562 11.084 11.929 -0.7757 0.6206 -0.6248 12855TIP3 OH295138 7.762 5.183 12.742 0.0902 0.0281 -0.1062 12855TIP3 H195139 7.748 5.262 12.690 -1.5732 0.2734 0.6685 12855TIP3 H295140 7.724 5.113 12.690 -0.1090 0.0194 0.0533 12856TIP3 OH295141 7.758 5.694 11.324 0.2559 -0.5236 -0.3558 12856TIP3 H195142 7.780 5.756 11.394 -0.1217 -0.7388 -0.0392 12856TIP3 H295143 7.842 5.653 11.302 0.5488 0.2522 -0.7259 12857TIP3 OH295144 0.093 6.256 3.597 0.5954 0.3914 -0.4062 12857TIP3 H195145 0.166 6.195 3.604 -0.1843 -0.4206 0.9482 12857TIP3 H295146 0.064 6.247 3.506 0.8001 -0.8849 -0.3626 12858TIP3 OH295147 3.406 11.709 3.638 0.3499 -0.3053 0.3896 12858TIP3 H195148 3.372 11.676 3.554 0.4853 -0.8646 0.5463 12858TIP3 H295149 3.385 11.640 3.701 1.8108 -0.7103 0.4775 12859TIP3 OH295150 10.226 2.275 1.165 0.0848 -0.3998 0.1866 12859TIP3 H195151 10.177 2.236 1.238 0.0559 -1.8373 -0.5735 12859TIP3 H295152 10.171 2.260 1.089 1.4232 -1.5572 -0.6010 12860TIP3 OH295153 2.549 3.762 12.704 0.4642 -0.0579 -0.2713 12860TIP3 H195154 2.545 3.702 12.630 0.2860 -1.1906 0.6337 12860TIP3 H295155 2.642 3.779 12.717 0.4565 1.4171 -1.7061 12861TIP3 OH295156 8.368 10.089 9.759 0.1469 0.3998 0.0916 12861TIP3 H195157 8.452 10.064 9.720 0.2740 -0.3080 0.7846 12861TIP3 H295158 8.389 10.105 9.851 -0.5640 -0.2429 0.3743 12862TIP3 OH295159 7.613 2.320 10.997 0.1988 -0.3754 0.0131 12862TIP3 H195160 7.648 2.360 10.918 -0.7875 0.2430 -0.1297 12862TIP3 H295161 7.690 2.291 11.046 1.0511 2.3926 0.4782 12863TIP3 OH295162 3.278 9.654 3.971 -0.0107 0.0954 -0.3020 12863TIP3 H195163 3.210 9.622 4.030 0.7378 0.2249 0.6565 12863TIP3 H295164 3.256 9.746 3.957 -0.2092 0.0559 -0.2443 12864TIP3 OH295165 0.653 5.300 1.821 -0.2939 0.8682 0.3723 12864TIP3 H195166 0.730 5.339 1.862 0.6944 -1.5691 1.0517 12864TIP3 H295167 0.681 5.282 1.731 -1.2143 2.8516 -0.3664 12865TIP3 OH295168 7.596 4.646 11.529 0.3710 0.1520 0.4370 12865TIP3 H195169 7.533 4.601 11.472 1.0578 1.6632 -1.6036 12865TIP3 H295170 7.553 4.647 11.615 -1.5570 -0.5070 -0.4561 12866TIP3 OH295171 7.648 4.125 10.274 0.1501 0.0181 0.0975 12866TIP3 H195172 7.623 4.216 10.261 -0.7628 -0.0916 1.0164 12866TIP3 H295173 7.622 4.081 10.193 0.4581 0.5432 -0.2884 12867TIP3 OH295174 6.192 9.391 10.956 -0.1501 0.0439 -0.0408 12867TIP3 H195175 6.269 9.362 10.907 0.4674 0.4511 0.6804 12867TIP3 H295176 6.145 9.310 10.977 1.6092 -0.5084 2.0314 12868TIP3 OH295177 8.965 8.794 0.915 -0.0123 0.3656 0.0723 12868TIP3 H195178 9.015 8.813 0.836 -0.1918 1.5603 0.2295 12868TIP3 H295179 8.916 8.874 0.933 -1.8137 -0.6845 0.0644 12869TIP3 OH295180 10.228 6.961 1.808 0.3029 -0.4230 0.0904 12869TIP3 H195181 10.172 6.884 1.798 0.7971 -0.6586 -1.0260 12869TIP3 H295182 10.254 6.984 1.719 1.8927 -0.2568 0.5588 12870TIP3 OH295183 11.468 7.779 9.595 -0.2640 -0.3478 -0.1791 12870TIP3 H195184 11.432 7.759 9.509 -0.8710 -1.2208 0.2624 12870TIP3 H295185 11.560 7.798 9.579 0.2736 -3.0662 -0.7279 12871TIP3 OH295186 4.866 2.128 11.172 0.1470 -0.3577 -1.3410 12871TIP3 H195187 4.943 2.184 11.172 -1.1861 1.6718 0.6028 12871TIP3 H295188 4.806 2.169 11.109 -0.2819 -0.3970 -0.9703 12872TIP3 OH295189 4.052 11.571 12.087 -0.0075 0.2382 -0.1181 12872TIP3 H195190 4.083 11.485 12.060 0.6997 0.1663 0.8490 12872TIP3 H295191 4.070 11.628 12.013 1.5607 -0.0175 0.0289 12873TIP3 OH295192 4.953 1.154 12.663 0.3655 0.2301 -0.3283 12873TIP3 H195193 4.953 1.059 12.651 -1.2493 0.0211 0.8439 12873TIP3 H295194 4.860 1.177 12.661 0.7486 1.8270 -0.7593 12874TIP3 OH295195 10.182 9.960 2.143 -0.0153 -0.2630 -0.4622 12874TIP3 H195196 10.270 9.983 2.112 0.0712 1.0587 0.6787 12874TIP3 H295197 10.151 10.039 2.188 -0.5389 -1.7185 1.8789 12875TIP3 OH295198 6.414 6.146 10.973 -1.1515 0.1085 -1.0041 12875TIP3 H195199 6.479 6.172 10.907 0.2106 -1.2057 -0.2369 12875TIP3 H295200 6.331 6.143 10.925 -0.4213 0.5240 -2.3338 12876TIP3 OH295201 9.694 10.895 1.996 0.2930 -0.0116 -0.0457 12876TIP3 H195202 9.602 10.891 1.971 0.1632 -0.0068 0.4345 12876TIP3 H295203 9.700 10.969 2.056 0.5281 -0.2724 0.2566 12877TIP3 OH295204 6.208 2.847 9.276 0.3587 0.0610 -0.2246 12877TIP3 H195205 6.156 2.845 9.196 -1.4021 2.9741 0.6610 12877TIP3 H295206 6.274 2.915 9.260 -1.4178 2.3526 1.3778 12878TIP3 OH295207 9.124 2.586 2.458 0.4067 -0.2063 -0.3273 12878TIP3 H195208 9.106 2.676 2.485 1.5843 0.1811 -0.8177 12878TIP3 H295209 9.063 2.533 2.511 -1.4345 0.9588 -1.1677 12879TIP3 OH295210 8.079 7.490 2.071 -0.1449 0.2916 0.5442 12879TIP3 H195211 7.989 7.506 2.043 0.5386 2.0134 -0.8237 12879TIP3 H295212 8.112 7.424 2.010 -0.6497 -0.8723 1.4836 12880TIP3 OH295213 4.388 4.255 12.469 0.3168 0.1151 -0.1506 12880TIP3 H195214 4.427 4.314 12.403 1.1859 1.5168 1.5436 12880TIP3 H295215 4.296 4.280 12.471 0.8745 2.3233 1.3527 12881TIP3 OH295216 10.549 11.681 3.565 0.4558 -0.0761 0.3751 12881TIP3 H195217 10.485 11.624 3.608 -1.1128 1.3083 0.0058 12881TIP3 H295218 10.512 11.697 3.478 1.0018 1.2152 0.3470 12882TIP3 OH295219 8.841 3.463 2.608 -0.5892 0.2097 -0.1873 12882TIP3 H195220 8.831 3.406 2.684 3.0436 1.0244 1.0982 12882TIP3 H295221 8.902 3.417 2.551 -0.8075 1.0057 -1.0986 12883TIP3 OH295222 8.553 0.210 9.981 0.7001 0.0077 -0.0952 12883TIP3 H195223 8.523 0.136 9.928 1.0334 -0.7030 0.6894 12883TIP3 H295224 8.482 0.274 9.974 -1.0565 -1.5853 1.6402 12884TIP3 OH295225 5.046 1.595 8.388 0.3696 -0.3977 0.7566 12884TIP3 H195226 5.036 1.673 8.444 -1.1498 -1.4795 2.0940 12884TIP3 H295227 5.131 1.560 8.412 0.7894 0.4856 0.6143 12885TIP3 OH295228 0.853 5.134 3.209 0.0048 0.1623 0.4421 12885TIP3 H195229 0.771 5.182 3.215 -0.9960 -1.2572 -1.0877 12885TIP3 H295230 0.914 5.195 3.168 -1.4866 -0.0648 -2.3449 12886TIP3 OH295231 9.009 2.142 11.922 0.1791 0.1779 -0.3450 12886TIP3 H195232 8.956 2.211 11.880 -0.5333 -0.3029 -0.2443 12886TIP3 H295233 8.987 2.063 11.874 -0.5089 -0.3508 0.8111 12887TIP3 OH295234 2.921 1.013 9.250 -0.7823 0.1313 0.3086 12887TIP3 H195235 2.860 0.958 9.300 -0.9418 0.8149 0.8756 12887TIP3 H295236 3.007 0.991 9.285 -0.5076 -1.8361 -1.4127 12888TIP3 OH295237 1.556 2.645 -0.004 -0.6927 0.6455 0.4654 12888TIP3 H195238 1.597 2.706 -0.065 0.6357 0.1502 0.8454 12888TIP3 H295239 1.572 2.682 0.082 -3.3366 1.8224 0.5554 12889TIP3 OH295240 11.103 9.108 3.316 -0.2176 -0.2734 -0.1478 12889TIP3 H195241 11.053 9.128 3.238 -1.8277 0.7157 1.0925 12889TIP3 H295242 11.065 9.027 3.350 0.2761 -0.5362 -0.1995 12890TIP3 OH295243 1.907 11.500 0.329 -0.4111 -0.3219 -0.0255 12890TIP3 H195244 1.956 11.541 0.257 0.4915 1.3705 1.4757 12890TIP3 H295245 1.824 11.548 0.330 -0.2022 0.0383 0.3876 12891TIP3 OH295246 0.615 4.520 1.141 0.1269 0.0223 0.2068 12891TIP3 H195247 0.646 4.432 1.164 3.1526 0.3989 -1.7808 12891TIP3 H295248 0.527 4.507 1.105 0.4275 -2.1567 0.1660 12892TIP3 OH295249 0.808 9.333 8.507 -0.5194 -0.1177 0.1668 12892TIP3 H195250 0.859 9.254 8.525 -0.8172 -0.2571 0.4120 12892TIP3 H295251 0.717 9.304 8.516 -0.6205 0.3793 0.8063 12893TIP3 OH295252 4.655 10.744 0.197 0.2422 -0.4227 0.0588 12893TIP3 H195253 4.571 10.738 0.241 0.2468 -1.0796 -0.0095 12893TIP3 H295254 4.698 10.661 0.216 0.5733 -0.3911 -0.5139 12894TIP3 OH295255 9.622 7.497 8.639 -0.8161 -0.4471 -0.0218 12894TIP3 H195256 9.555 7.434 8.666 -0.7832 -0.7585 -0.6663 12894TIP3 H295257 9.632 7.554 8.715 -0.8649 -1.1996 0.5681 12895TIP3 OH295258 9.748 7.311 2.300 -0.7745 -0.4027 -0.1374 12895TIP3 H195259 9.773 7.222 2.277 0.8958 -0.6340 2.2308 12895TIP3 H295260 9.821 7.344 2.351 -1.1681 2.5289 -1.2756 12896TIP3 OH295261 9.388 1.810 2.676 0.2139 -0.0992 0.9045 12896TIP3 H195262 9.472 1.768 2.660 -0.3334 -1.1439 0.7111 12896TIP3 H295263 9.410 1.902 2.693 1.4005 -0.3965 1.0447 12897TIP3 OH295264 8.566 5.456 11.925 0.4811 -0.2118 0.3174 12897TIP3 H195265 8.537 5.544 11.903 2.6357 1.0847 2.1325 12897TIP3 H295266 8.629 5.433 11.857 1.6336 0.6908 1.0285 12898TIP3 OH295267 5.446 1.609 11.934 0.0203 0.4401 0.2950 12898TIP3 H195268 5.369 1.581 11.884 -1.1150 1.6561 1.2828 12898TIP3 H295269 5.506 1.535 11.929 -1.4855 -0.8193 0.0464 12899TIP3 OH295270 8.250 6.733 2.789 -0.1093 -0.5077 -0.2416 12899TIP3 H195271 8.308 6.717 2.715 0.5183 0.6606 -0.0346 12899TIP3 H295272 8.234 6.646 2.826 2.1952 -0.8138 0.1952 12900TIP3 OH295273 3.444 9.065 2.993 0.2456 -0.4469 -0.3367 12900TIP3 H195274 3.467 8.988 3.045 -4.2479 -0.3054 2.4010 12900TIP3 H295275 3.397 9.029 2.917 0.1993 -0.4502 -0.3061 12901TIP3 OH295276 7.219 5.694 8.239 -0.1135 0.0647 -0.4688 12901TIP3 H195277 7.127 5.710 8.259 0.1258 -1.5063 2.4705 12901TIP3 H295278 7.228 5.598 8.243 1.5850 0.1683 -0.9657 12902TIP3 OH295279 4.140 4.955 0.827 0.1258 0.2679 0.2755 12902TIP3 H195280 4.102 4.908 0.901 0.3392 -0.2927 0.0368 12902TIP3 H295281 4.134 5.047 0.851 0.5043 0.0753 1.1361 12903TIP3 OH295282 8.683 3.353 3.991 -0.6258 0.0194 -0.4485 12903TIP3 H195283 8.722 3.389 4.071 -0.3308 -0.5996 -0.3091 12903TIP3 H295284 8.724 3.402 3.920 -0.6911 0.3880 -0.2328 12904TIP3 OH295285 1.871 5.235 11.072 0.0004 0.0265 -0.1489 12904TIP3 H195286 1.794 5.291 11.070 -1.2350 -1.5762 0.0007 12904TIP3 H295287 1.888 5.221 11.165 0.9070 0.9176 -0.1705 12905TIP3 OH295288 2.873 10.488 0.542 0.6644 -0.2659 -0.0176 12905TIP3 H195289 2.797 10.546 0.551 -0.7668 -1.8672 -1.0388 12905TIP3 H295290 2.936 10.521 0.605 -0.0367 2.4050 -0.5803 12906TIP3 OH295291 5.120 0.834 3.721 0.6950 -0.4235 0.4595 12906TIP3 H195292 5.077 0.906 3.676 -0.7754 -0.9861 0.9189 12906TIP3 H295293 5.193 0.876 3.768 -1.5964 1.2928 2.8281 12907TIP3 OH295294 6.559 9.296 2.285 0.1228 -0.4811 0.8148 12907TIP3 H195295 6.537 9.261 2.199 -0.7406 -1.3717 1.3723 12907TIP3 H295296 6.484 9.351 2.309 0.1406 -0.6142 1.1894 12908TIP3 OH295297 1.242 5.461 4.078 0.4915 0.2371 -0.3322 12908TIP3 H195298 1.189 5.414 4.142 0.1034 -0.5138 -1.1773 12908TIP3 H295299 1.286 5.529 4.129 -0.4024 0.1592 0.5853 12909TIP3 OH295300 9.079 4.635 9.148 -0.2731 -0.2840 -0.0348 12909TIP3 H195301 9.127 4.593 9.219 -1.2163 -0.9801 0.2043 12909TIP3 H295302 9.103 4.584 9.070 -0.0003 -0.1237 -0.0594 12910TIP3 OH295303 4.070 10.454 11.746 0.1600 0.1137 -0.0466 12910TIP3 H195304 4.133 10.432 11.814 -0.1325 -0.3987 0.0670 12910TIP3 H295305 4.123 10.468 11.668 0.5979 1.7667 0.5139 12911TIP3 OH295306 9.839 0.736 3.675 -0.6483 -0.7520 0.0120 12911TIP3 H195307 9.856 0.803 3.741 -1.6800 -0.7115 0.2549 12911TIP3 H295308 9.766 0.771 3.624 -0.1407 -0.9732 -0.8967 12912TIP3 OH295309 8.636 9.590 9.377 -0.0019 -0.5101 0.0657 12912TIP3 H195310 8.730 9.581 9.359 -0.1357 1.8993 -2.6213 12912TIP3 H295311 8.626 9.682 9.403 -1.9145 0.2086 -2.7888 12913TIP3 OH295312 11.443 7.197 0.192 0.6185 -0.8229 -0.8586 12913TIP3 H195313 11.526 7.241 0.210 -0.2483 0.9475 -0.9497 12913TIP3 H295314 11.419 7.156 0.274 0.7938 0.0459 -0.3628 12914TIP3 OH295315 5.084 3.589 9.464 0.4504 0.1336 0.1230 12914TIP3 H195316 5.104 3.626 9.378 0.4229 -0.5947 -0.2056 12914TIP3 H295317 4.988 3.582 9.465 0.5080 -0.8118 -0.2025 12915TIP3 OH295318 7.428 11.301 3.786 0.0328 -1.1497 -0.7565 12915TIP3 H195319 7.353 11.359 3.798 0.2407 -0.9860 -0.2077 12915TIP3 H295320 7.449 11.308 3.693 0.7275 0.5230 -0.5237 12916TIP3 OH295321 8.178 3.452 1.161 0.6921 0.2352 -0.1846 12916TIP3 H195322 8.196 3.389 1.232 -0.1445 -0.1334 -0.2960 12916TIP3 H295323 8.158 3.534 1.207 3.3156 0.8954 -0.0474 12917TIP3 OH295324 7.334 7.030 9.178 -0.4230 -0.2805 0.1991 12917TIP3 H195325 7.395 7.083 9.126 -0.2821 -1.4665 -0.8867 12917TIP3 H295326 7.391 6.975 9.232 -0.5672 0.4004 1.0638 12918TIP3 OH295327 9.587 11.100 10.377 0.8016 -1.1345 -0.1197 12918TIP3 H195328 9.559 11.131 10.464 1.5301 0.3772 -0.3953 12918TIP3 H295329 9.533 11.022 10.362 -1.1485 -0.0272 0.6272 12919TIP3 OH295330 2.135 2.964 8.630 -0.7906 0.1111 0.6344 12919TIP3 H195331 2.143 2.911 8.550 -0.4262 0.8119 0.1952 12919TIP3 H295332 2.179 3.047 8.608 -3.2421 1.4755 0.5109 12920TIP3 OH295333 1.716 0.033 0.783 0.2555 0.2588 -0.0553 12920TIP3 H195334 1.621 0.046 0.772 0.0744 -1.7927 -1.5630 12920TIP3 H295335 1.730 0.038 0.877 -1.4746 0.0819 0.2461 12921TIP3 OH295336 8.313 7.985 4.056 0.5545 0.8979 0.0219 12921TIP3 H195337 8.359 8.049 4.111 2.4494 1.8747 -2.5324 12921TIP3 H295338 8.364 7.905 4.065 2.4115 1.7407 -2.1203 12922TIP3 OH295339 10.674 1.063 3.516 0.2447 -0.6873 0.1951 12922TIP3 H195340 10.679 0.990 3.454 0.6005 0.1253 -0.7471 12922TIP3 H295341 10.748 1.050 3.575 0.8891 -0.5598 -0.5710 12923TIP3 OH295342 11.406 1.083 2.392 1.0656 0.0773 0.4174 12923TIP3 H195343 11.425 0.994 2.361 -0.5702 0.3141 -1.5142 12923TIP3 H295344 11.333 1.072 2.453 1.5884 -0.0052 1.0300 12924TIP3 OH295345 2.724 6.108 10.476 -0.7122 0.0774 -0.5225 12924TIP3 H195346 2.695 6.149 10.395 0.5767 -0.8874 -1.5143 12924TIP3 H295347 2.800 6.056 10.451 -0.9839 -1.1855 1.0940 12925TIP3 OH295348 11.777 11.574 11.858 -0.0526 -0.4619 0.3438 12925TIP3 H195349 11.799 11.569 11.765 0.6276 1.2066 0.3820 12925TIP3 H295350 11.834 11.509 11.900 1.8650 0.8394 -0.0845 12926TIP3 OH295351 0.598 6.666 9.394 -0.4487 -0.5694 -0.3337 12926TIP3 H195352 0.581 6.699 9.482 0.4920 0.2415 -0.4300 12926TIP3 H295353 0.547 6.724 9.336 -1.2623 -1.2555 -0.3172 12927TIP3 OH295354 6.083 8.870 2.165 0.5229 -0.7159 -0.1151 12927TIP3 H195355 6.004 8.918 2.187 0.1899 -0.8721 -0.9390 12927TIP3 H295356 6.151 8.909 2.221 0.1230 0.2306 -0.2736 12928TIP3 OH295357 8.043 7.679 0.295 0.3862 -0.0544 -0.5742 12928TIP3 H195358 8.032 7.587 0.273 0.5262 -0.1095 -0.4098 12928TIP3 H295359 8.039 7.724 0.211 -2.1401 0.0382 -0.5070 12929TIP3 OH295360 4.231 8.358 8.287 -0.0746 -1.1686 -0.3012 12929TIP3 H195361 4.239 8.389 8.197 0.0116 -1.5099 -0.4113 12929TIP3 H295362 4.179 8.426 8.331 0.3267 -0.7438 -0.4759 12930TIP3 OH295363 10.779 8.813 8.653 -0.2441 -0.1235 0.3378 12930TIP3 H195364 10.817 8.900 8.658 0.5769 -0.5242 2.6283 12930TIP3 H295365 10.685 8.827 8.651 -0.1107 0.8130 -1.7616 12931TIP3 OH295366 10.484 5.148 1.267 -0.5381 -0.2400 0.0989 12931TIP3 H195367 10.540 5.155 1.190 0.0865 -0.7896 0.4924 12931TIP3 H295368 10.404 5.194 1.243 -0.3019 -0.3030 -0.8293 12932TIP3 OH295369 5.433 5.764 0.231 -0.2165 0.1137 -0.2189 12932TIP3 H195370 5.372 5.821 0.184 1.9692 1.0448 -2.1356 12932TIP3 H295371 5.519 5.786 0.194 1.0739 -2.3937 1.0632 12933TIP3 OH295372 1.227 1.850 3.847 -0.2169 -0.3456 0.0570 12933TIP3 H195373 1.227 1.781 3.914 0.4471 0.3014 0.7479 12933TIP3 H295374 1.252 1.806 3.766 -2.6938 -1.4899 -0.1791 12934TIP3 OH295375 3.137 6.440 0.699 -0.0561 -0.0207 0.4665 12934TIP3 H195376 3.081 6.374 0.740 0.0287 -0.3331 0.0808 12934TIP3 H295377 3.143 6.414 0.607 -0.0902 0.5729 0.2894 12935TIP3 OH295378 6.740 10.732 9.915 -0.3416 -0.3649 0.6064 12935TIP3 H195379 6.759 10.789 9.990 0.0358 -1.0668 1.0607 12935TIP3 H295380 6.650 10.754 9.891 0.4833 2.0206 -0.6732 12936TIP3 OH295381 0.244 7.408 11.193 0.6995 0.2517 -0.3704 12936TIP3 H195382 0.181 7.462 11.146 0.7401 1.0172 0.4331 12936TIP3 H295383 0.255 7.331 11.138 -0.0809 0.6245 -1.0699 12937TIP3 OH295384 4.738 8.509 10.920 -0.1028 0.1220 -0.2785 12937TIP3 H195385 4.818 8.483 10.874 -0.8837 -1.8983 -0.6107 12937TIP3 H295386 4.672 8.444 10.892 -1.9384 1.8516 -0.2084 12938TIP3 OH295387 5.517 5.635 10.212 0.5954 -0.0303 -0.2013 12938TIP3 H195388 5.425 5.610 10.202 0.3618 1.3164 -1.9966 12938TIP3 H295389 5.530 5.641 10.307 -0.9870 -0.8284 0.1013 12939TIP3 OH295390 4.807 3.338 3.688 0.2830 -0.5464 -0.2421 12939TIP3 H195391 4.795 3.419 3.638 0.8878 -0.3882 -0.1343 12939TIP3 H295392 4.851 3.279 3.627 1.1883 -0.2925 0.1460 12940TIP3 OH295393 1.535 1.599 9.305 -0.3079 0.3693 0.2337 12940TIP3 H195394 1.539 1.688 9.341 2.3180 0.5137 -0.2248 12940TIP3 H295395 1.514 1.611 9.213 0.3488 0.5446 0.1053 12941TIP3 OH295396 10.157 11.770 1.821 -0.3759 0.2006 -0.0826 12941TIP3 H195397 10.198 11.738 1.902 -1.8960 1.2826 1.1598 12941TIP3 H295398 10.197 11.856 1.807 0.9054 -0.5426 -1.3149 12942TIP3 OH295399 5.415 2.844 13.003 -0.6436 0.3424 0.4813 12942TIP3 H195400 5.392 2.935 13.020 -2.8206 0.1578 -1.0571 12942TIP3 H295401 5.340 2.809 12.954 -0.2432 -2.5009 1.6866 12943TIP3 OH295402 8.021 10.868 0.817 0.2818 0.4625 -0.1782 12943TIP3 H195403 8.038 10.836 0.906 -0.2022 2.3602 0.6350 12943TIP3 H295404 8.079 10.815 0.762 -0.0912 -1.4173 1.1266 12944TIP3 OH295405 11.526 5.534 3.116 -0.0536 -0.2402 -0.3333 12944TIP3 H195406 11.458 5.601 3.121 1.0449 0.8492 0.8046 12944TIP3 H295407 11.493 5.461 3.169 0.2190 0.8503 1.4295 12945TIP3 OH295408 0.462 11.518 8.847 0.2443 -0.5425 0.0928 12945TIP3 H195409 0.392 11.538 8.784 1.0276 -1.2514 -1.0536 12945TIP3 H295410 0.417 11.489 8.926 -0.7598 -0.3627 -0.4061 12946TIP3 OH295411 1.918 7.213 3.302 -0.0924 -0.3238 0.1450 12946TIP3 H195412 1.867 7.154 3.245 0.8085 -0.5603 -0.4351 12946TIP3 H295413 1.984 7.156 3.341 1.1791 0.3820 -0.8920 12947TIP3 OH295414 7.492 3.903 3.762 0.0164 -0.8466 0.0666 12947TIP3 H195415 7.555 3.954 3.711 -0.4010 -0.6540 -0.2595 12947TIP3 H295416 7.515 3.920 3.854 1.4161 -1.9842 -0.0353 12948TIP3 OH295417 3.308 1.830 0.052 -0.1240 0.4570 -0.2005 12948TIP3 H195418 3.378 1.885 0.017 0.1692 1.1738 1.3941 12948TIP3 H295419 3.353 1.763 0.104 -0.5755 1.7064 1.9427 12949TIP3 OH295420 2.549 3.415 10.641 0.3761 -0.4972 -0.0218 12949TIP3 H195421 2.585 3.331 10.668 0.4858 -0.9425 -1.4978 12949TIP3 H295422 2.574 3.475 10.711 -0.1112 -1.7694 1.2889 12950TIP3 OH295423 9.891 1.740 12.091 -0.0699 0.1190 0.2924 12950TIP3 H195424 9.983 1.738 12.118 0.6048 0.1420 -1.8043 12950TIP3 H295425 9.862 1.829 12.110 -0.1336 -0.2802 2.2817 12951TIP3 OH295426 0.805 9.558 11.787 0.3499 0.0316 0.1262 12951TIP3 H195427 0.792 9.647 11.755 -0.1220 0.3210 1.0722 12951TIP3 H295428 0.898 9.540 11.771 0.7003 1.0904 0.8779 12952TIP3 OH295429 7.991 5.016 9.334 -0.4615 -0.0895 0.0612 12952TIP3 H195430 8.068 5.045 9.286 -0.4915 -0.6983 -0.3688 12952TIP3 H295431 7.919 5.066 9.297 -0.5202 -0.7196 -0.7038 12953TIP3 OH295432 10.371 8.989 4.050 0.1655 -0.8930 0.1398 12953TIP3 H195433 10.361 9.023 4.139 2.8014 -0.0841 0.2115 12953TIP3 H295434 10.437 8.920 4.058 0.6488 -0.6104 -1.2274 12954TIP3 OH295435 8.832 10.494 3.332 0.5840 -0.2802 0.3184 12954TIP3 H195436 8.808 10.517 3.422 1.4877 0.1626 0.4577 12954TIP3 H295437 8.756 10.519 3.280 -0.1913 -1.0977 1.0264 12955TIP3 OH295438 5.945 3.187 3.490 0.1817 -0.2791 0.5962 12955TIP3 H195439 5.874 3.221 3.544 -0.2071 0.9244 -0.6431 12955TIP3 H295440 5.909 3.184 3.401 1.3010 -0.7944 0.1392 12956TIP3 OH295441 11.126 9.834 12.550 -0.2461 0.3791 -0.5057 12956TIP3 H195442 11.160 9.799 12.633 0.3387 0.1097 -0.8498 12956TIP3 H295443 11.163 9.775 12.483 -0.4682 0.7725 -0.9765 12957TIP3 OH295444 1.197 5.611 13.176 0.1357 -0.1853 -0.0222 12957TIP3 H195445 1.194 5.685 13.116 -1.3243 -0.1173 0.1101 12957TIP3 H295446 1.216 5.535 13.121 2.7627 0.3790 -0.0239 12958TIP3 OH295447 8.571 6.454 9.443 -0.3565 0.4336 0.1645 12958TIP3 H195448 8.532 6.453 9.356 -2.0520 -0.6182 0.8866 12958TIP3 H295449 8.665 6.464 9.427 -0.3064 -2.2465 -1.9449 12959TIP3 OH295450 1.675 9.097 2.173 0.1581 -0.7282 0.3200 12959TIP3 H195451 1.769 9.079 2.169 -0.0481 -1.7765 0.0289 12959TIP3 H295452 1.654 9.089 2.266 0.6302 1.0368 0.6109 12960TIP3 OH295453 2.546 2.049 9.143 0.0242 0.2018 0.6305 12960TIP3 H195454 2.581 1.962 9.121 1.7496 0.4796 2.1281 12960TIP3 H295455 2.605 2.083 9.209 -1.9315 1.6039 1.7466 12961TIP3 OH295456 11.257 2.413 3.506 -0.1944 -0.4644 -0.0510 12961TIP3 H195457 11.233 2.404 3.414 -0.4630 -0.7967 0.0495 12961TIP3 H295458 11.343 2.372 3.513 -0.1596 -0.4089 -0.1616 12962TIP3 OH295459 4.670 1.539 8.684 0.4718 0.0708 0.3785 12962TIP3 H195460 4.756 1.538 8.642 1.1325 -1.0162 1.6852 12962TIP3 H295461 4.610 1.566 8.614 1.9646 1.8324 -0.3094 12963TIP3 OH295462 0.259 0.406 3.743 -0.2537 -0.1252 -0.1877 12963TIP3 H195463 0.348 0.373 3.760 -0.4518 -0.5781 -0.0255 12963TIP3 H295464 0.224 0.349 3.675 0.0697 0.9038 -1.2382 12964TIP3 OH295465 9.688 0.188 8.830 -0.1230 -0.3066 0.1261 12964TIP3 H195466 9.609 0.135 8.822 0.7342 -1.7554 0.8876 12964TIP3 H295467 9.678 0.257 8.764 -1.5255 -1.0824 -0.4994 12965TIP3 OH295468 10.345 3.462 11.135 0.3108 0.0869 -0.0707 12965TIP3 H195469 10.296 3.390 11.095 0.7232 -0.9219 1.1981 12965TIP3 H295470 10.282 3.502 11.196 0.0258 0.9333 -0.9014 12966TIP3 OH295471 5.979 1.240 10.754 0.1784 -0.1406 -0.8737 12966TIP3 H195472 5.933 1.277 10.829 0.1791 0.8367 -1.3422 12966TIP3 H295473 5.947 1.290 10.679 -1.1194 -2.2103 -1.8046 12967TIP3 OH295474 2.307 2.692 4.183 0.1858 0.2426 -0.0138 12967TIP3 H195475 2.286 2.784 4.166 -2.1313 0.0627 1.4582 12967TIP3 H295476 2.318 2.653 4.096 0.3592 1.7189 -0.6702 12968TIP3 OH295477 4.226 8.471 10.449 -0.2125 0.4920 0.4822 12968TIP3 H195478 4.182 8.534 10.506 0.4734 1.6576 -0.2212 12968TIP3 H295479 4.175 8.472 10.368 0.2286 0.7185 0.2015 12969TIP3 OH295480 10.435 5.042 11.959 0.3038 -0.1634 -0.1038 12969TIP3 H195481 10.478 5.002 12.035 0.4340 0.6930 0.2954 12969TIP3 H295482 10.351 4.998 11.952 0.6619 -0.8689 -0.0073 12970TIP3 OH295483 2.483 5.981 11.430 0.3522 -0.1681 0.3001 12970TIP3 H195484 2.456 6.035 11.356 1.2538 0.5953 0.5076 12970TIP3 H295485 2.526 5.905 11.390 0.2202 -0.0979 0.0243 12971TIP3 OH295486 3.372 9.419 3.752 -0.7153 0.0121 -0.0507 12971TIP3 H195487 3.437 9.482 3.721 0.4701 -1.0892 0.1228 12971TIP3 H295488 3.334 9.382 3.672 0.9801 -1.4448 -0.2352 12972TIP3 OH295489 6.265 9.697 9.972 -0.1080 0.0521 -0.2357 12972TIP3 H195490 6.223 9.709 10.057 0.5206 -0.6134 0.1809 12972TIP3 H295491 6.320 9.774 9.961 0.5288 -0.3055 0.3943 12973TIP3 OH295492 3.207 5.208 9.494 0.3009 0.5512 -0.5434 12973TIP3 H195493 3.145 5.196 9.423 -0.7230 -0.5502 0.5079 12973TIP3 H295494 3.164 5.268 9.555 0.2801 -0.1761 0.1688 12974TIP3 OH295495 8.148 3.762 12.826 -0.5905 -0.1779 0.5990 12974TIP3 H195496 8.175 3.780 12.736 -1.9496 0.2376 0.2530 12974TIP3 H295497 8.214 3.804 12.880 -0.5829 0.8877 -0.2124 12975TIP3 OH295498 10.464 3.862 10.490 -0.3390 -0.4756 0.1312 12975TIP3 H195499 10.426 3.864 10.578 -2.2767 -2.7680 -0.5554 12975TIP3 H295500 10.548 3.818 10.502 -0.0464 0.2947 0.9895 12976TIP3 OH295501 5.333 8.246 12.294 -0.3729 -0.1289 -0.7839 12976TIP3 H195502 5.286 8.191 12.357 -0.9245 0.5413 -0.6052 12976TIP3 H295503 5.352 8.327 12.341 -1.0505 0.5023 -1.5487 12977TIP3 OH295504 7.557 0.697 8.416 0.1273 0.3988 0.3835 12977TIP3 H195505 7.501 0.739 8.350 0.7096 -0.1878 -0.5113 12977TIP3 H295506 7.563 0.761 8.486 -3.0121 -0.1392 1.3096 12978TIP3 OH295507 10.900 11.029 9.633 -0.2201 -0.1817 0.2000 12978TIP3 H195508 10.994 11.008 9.626 -0.3078 -0.5763 0.1797 12978TIP3 H295509 10.892 11.116 9.595 0.1242 -0.1932 0.0976 12979TIP3 OH295510 3.330 7.946 9.464 0.5901 -0.0014 0.1498 12979TIP3 H195511 3.241 7.939 9.496 0.9921 0.7560 1.4893 12979TIP3 H295512 3.342 7.868 9.409 -0.4963 -0.7495 0.9348 12980TIP3 OH295513 11.125 6.098 2.857 0.4638 -0.5113 -0.2842 12980TIP3 H195514 11.190 6.052 2.803 0.7064 -0.4110 -0.0805 12980TIP3 H295515 11.133 6.190 2.832 1.7760 -0.1929 1.1033 12981TIP3 OH295516 6.231 6.526 1.197 -0.4646 0.3875 0.1720 12981TIP3 H195517 6.252 6.434 1.213 -0.4947 0.5823 1.4113 12981TIP3 H295518 6.306 6.559 1.147 0.8499 0.3314 1.9928 12982TIP3 OH295519 1.843 5.512 1.275 -0.3363 -0.3367 0.0753 12982TIP3 H195520 1.890 5.538 1.354 0.2176 0.2963 -0.4398 12982TIP3 H295521 1.753 5.540 1.290 0.0071 0.8839 0.0137 12983TIP3 OH295522 11.519 0.669 9.774 -0.0393 0.1806 -0.4083 12983TIP3 H195523 11.568 0.677 9.692 -1.4658 0.3698 -1.2778 12983TIP3 H295524 11.493 0.759 9.795 -1.4757 -0.1063 -0.9042 12984TIP3 OH295525 9.474 5.156 0.762 0.1929 -0.0639 -0.4431 12984TIP3 H195526 9.480 5.103 0.841 -1.6817 0.7028 0.2880 12984TIP3 H295527 9.523 5.236 0.783 1.1406 -0.5631 -0.7148 12985TIP3 OH295528 8.665 7.393 8.922 -0.1269 0.8248 1.1381 12985TIP3 H195529 8.627 7.307 8.943 1.9490 -0.2638 0.6519 12985TIP3 H295530 8.590 7.445 8.892 -1.1215 -1.5363 -0.7936 12986TIP3 OH295531 6.187 5.604 1.037 -0.3719 0.2950 0.1630 12986TIP3 H195532 6.233 5.556 0.968 0.5747 0.7464 0.4691 12986TIP3 H295533 6.097 5.571 1.033 -0.0663 -0.4862 -0.5494 12987TIP3 OH295534 3.937 10.446 11.502 0.1033 0.0750 -0.7358 12987TIP3 H195535 3.952 10.427 11.594 -1.5715 0.3705 -0.3823 12987TIP3 H295536 4.005 10.396 11.456 3.1483 2.4822 0.7674 12988TIP3 OH295537 2.790 10.881 9.412 0.7010 -0.1349 -0.0384 12988TIP3 H195538 2.804 10.975 9.409 1.4321 -0.2538 -1.1079 12988TIP3 H295539 2.728 10.864 9.341 1.1801 -0.5436 -0.3682 12989TIP3 OH295540 3.356 9.692 8.968 0.2032 -0.1288 -0.5563 12989TIP3 H195541 3.317 9.698 8.880 0.0037 -0.5558 -0.5007 12989TIP3 H295542 3.426 9.757 8.967 -0.5262 0.6833 -0.6503 12990TIP3 OH295543 8.621 9.599 8.491 -0.2239 -0.9406 -0.1945 12990TIP3 H195544 8.651 9.509 8.499 0.1758 -0.7199 0.9768 12990TIP3 H295545 8.589 9.622 8.578 2.0893 0.8693 0.2965 12991TIP3 OH295546 9.284 7.617 8.831 -0.4490 -0.3765 -0.1677 12991TIP3 H195547 9.197 7.586 8.807 -0.3286 -1.3685 0.5965 12991TIP3 H295548 9.337 7.537 8.836 -0.2275 -0.1384 2.3160 12992TIP3 OH295549 9.249 3.187 12.321 0.2976 -0.0218 -0.3504 12992TIP3 H195550 9.318 3.125 12.343 0.2751 -0.1291 -0.5759 12992TIP3 H295551 9.200 3.144 12.251 1.2248 0.8972 -1.6094 12993TIP3 OH295552 0.056 4.938 8.760 -0.0688 0.3408 -0.3676 12993TIP3 H195553 0.134 4.890 8.787 0.0168 0.4979 -0.3378 12993TIP3 H295554 -0.015 4.900 8.813 -0.4452 -1.3940 -1.9880 12994TIP3 OH295555 7.512 6.941 9.784 -0.0081 -0.5671 0.0476 12994TIP3 H195556 7.487 6.959 9.875 -0.5988 2.3548 -0.6100 12994TIP3 H295557 7.432 6.904 9.745 -0.5805 0.5276 0.1349 12995TIP3 OH295558 7.222 10.478 2.342 0.2878 -0.2734 -0.3527 12995TIP3 H195559 7.228 10.526 2.424 -3.0106 -1.7193 0.8991 12995TIP3 H295560 7.263 10.393 2.361 0.5768 -0.1986 -0.6183 12996TIP3 OH295561 0.858 6.649 1.873 0.6085 0.1882 0.2482 12996TIP3 H195562 0.922 6.709 1.910 0.0248 0.9951 -0.0205 12996TIP3 H295563 0.773 6.687 1.897 0.1574 -1.7869 2.1706 12997TIP3 OH295564 0.335 6.478 1.635 -0.1334 0.0380 0.3666 12997TIP3 H195565 0.248 6.496 1.671 0.4084 0.9690 1.2687 12997TIP3 H295566 0.382 6.561 1.644 1.4826 -0.9702 1.6916 12998TIP3 OH295567 8.673 2.223 1.158 0.3561 -0.1634 -0.4101 12998TIP3 H195568 8.729 2.262 1.090 0.3939 -0.4748 -0.5576 12998TIP3 H295569 8.735 2.180 1.218 0.5425 2.0826 1.1481 12999TIP3 OH295570 3.952 0.072 1.708 -0.0647 0.2231 0.2220 12999TIP3 H195571 3.954 0.129 1.786 -2.4152 0.8382 -0.0812 12999TIP3 H295572 3.911 -0.009 1.739 -0.2855 0.1746 -0.1892 13000TIP3 OH295573 2.912 7.588 0.981 -0.3779 -0.0488 0.1672 13000TIP3 H195574 2.908 7.673 1.024 -1.5293 0.4702 -0.8973 13000TIP3 H295575 2.827 7.579 0.938 0.1620 -1.2065 -0.7276 13001TIP3 OH295576 5.530 4.075 2.294 -0.2477 -0.0168 -0.6151 13001TIP3 H195577 5.472 4.001 2.275 0.8751 -1.6131 1.6674 13001TIP3 H295578 5.618 4.039 2.282 0.3792 0.3011 2.2574 13002TIP3 OH295579 8.278 11.046 8.881 -0.1833 -0.3257 0.1731 13002TIP3 H195580 8.187 11.042 8.913 -0.1360 1.4060 0.6432 13002TIP3 H295581 8.269 11.067 8.788 -0.2793 -0.1704 0.2158 13003TIP3 OH295582 3.805 9.799 1.669 0.1152 0.0069 -0.3136 13003TIP3 H195583 3.807 9.886 1.629 -0.6845 0.3569 0.3853 13003TIP3 H295584 3.822 9.815 1.762 -0.2794 -0.5522 -0.1425 13004TIP3 OH295585 6.257 2.733 10.471 -0.0807 0.2101 0.3250 13004TIP3 H195586 6.188 2.676 10.436 1.9578 -1.8006 -0.7156 13004TIP3 H295587 6.335 2.677 10.471 2.0297 2.9625 -0.5961 13005TIP3 OH295588 11.028 11.082 0.522 0.3112 -0.0116 -0.0749 13005TIP3 H195589 11.105 11.036 0.488 0.8049 -0.0993 1.1366 13005TIP3 H295590 10.978 11.105 0.443 -0.1710 -2.9523 -0.7575 13006TIP3 OH295591 9.091 9.915 1.789 -0.1582 0.4303 -0.0137 13006TIP3 H195592 9.038 9.846 1.828 0.1842 -0.0571 -0.3804 13006TIP3 H295593 9.052 9.929 1.702 0.3692 -0.0228 -0.3371 13007TIP3 OH295594 3.088 8.949 2.968 0.0827 -0.2620 -0.7301 13007TIP3 H195595 3.044 8.940 2.884 0.1778 -1.1699 -0.7004 13007TIP3 H295596 3.040 9.017 3.014 -0.3548 -0.1942 -1.2800 13008TIP3 OH295597 11.432 3.457 13.015 0.2019 0.3331 0.3240 13008TIP3 H195598 11.379 3.456 12.935 0.8579 -0.6634 -0.1276 13008TIP3 H295599 11.523 3.458 12.983 0.5481 -2.5680 0.9479 13009TIP3 OH295600 3.823 4.387 0.148 -0.6241 -0.1484 -0.3761 13009TIP3 H195601 3.777 4.314 0.190 -0.7859 -1.1839 -2.2433 13009TIP3 H295602 3.876 4.346 0.080 -0.1961 1.4222 -1.0297 13010TIP3 OH295603 5.281 1.126 9.509 0.2743 -0.0292 -0.2477 13010TIP3 H195604 5.324 1.089 9.586 0.1916 -0.8606 -0.5963 13010TIP3 H295605 5.331 1.206 9.490 0.5040 0.0044 0.4581 13011TIP3 OH295606 5.519 5.293 9.083 0.0882 0.2793 -0.4767 13011TIP3 H195607 5.434 5.252 9.066 -0.5781 0.6578 1.6452 13011TIP3 H295608 5.522 5.368 9.023 -0.4254 -0.5491 -1.5707 13012TIP3 OH295609 3.741 8.312 11.088 0.1385 0.0860 0.0588 13012TIP3 H195610 3.804 8.291 11.156 0.0358 0.3382 0.2338 13012TIP3 H295611 3.658 8.277 11.119 -0.1195 1.0874 0.5455 13013TIP3 OH295612 3.582 11.665 2.459 0.1842 0.5837 0.3450 13013TIP3 H195613 3.563 11.747 2.414 1.1473 0.9570 0.5856 13013TIP3 H295614 3.498 11.619 2.463 0.0667 0.4836 -1.8931 13014TIP3 OH295615 5.942 1.171 4.632 0.3310 0.3743 0.2150 13014TIP3 H195616 5.971 1.085 4.665 -2.0494 -0.4593 0.3102 13014TIP3 H295617 5.925 1.222 4.711 -2.2784 -0.5391 0.3182 13015TIP3 OH295618 9.121 5.072 8.144 -0.2611 0.0684 -0.7787 13015TIP3 H195619 9.206 5.071 8.099 0.5048 -0.2579 0.6325 13015TIP3 H295620 9.106 4.981 8.168 -0.4984 0.2914 -0.0797 13016TIP3 OH295621 1.557 8.493 2.219 -0.2357 1.4029 -0.4864 13016TIP3 H195622 1.624 8.512 2.284 -0.7588 1.7589 -0.0379 13016TIP3 H295623 1.475 8.520 2.260 -0.7981 -0.0547 -0.5845 13017TIP3 OH295624 7.272 3.524 9.651 0.1083 0.1336 -0.0826 13017TIP3 H195625 7.335 3.581 9.607 -0.0467 0.9400 0.7062 13017TIP3 H295626 7.194 3.528 9.596 -0.6950 2.5336 1.0755 13018TIP3 OH295627 1.183 2.079 2.484 -0.1055 -0.0490 -0.2464 13018TIP3 H195628 1.247 2.080 2.413 0.9067 -2.3911 0.5503 13018TIP3 H295629 1.232 2.107 2.561 -0.7753 0.8611 -0.1413 13019TIP3 OH295630 3.265 10.313 12.259 0.3021 -0.0141 -0.3136 13019TIP3 H195631 3.287 10.358 12.178 -2.0626 0.9551 -0.5066 13019TIP3 H295632 3.176 10.280 12.245 0.6519 -1.7388 1.1144 13020TIP3 OH295633 5.349 0.158 9.869 0.4071 0.3285 0.2060 13020TIP3 H195634 5.376 0.245 9.840 1.1206 -0.3628 -1.3407 13020TIP3 H295635 5.309 0.118 9.791 -0.0222 -0.6873 0.9195 13021TIP3 OH295636 7.172 0.452 1.043 -0.6516 -0.2181 0.0443 13021TIP3 H195637 7.232 0.424 0.974 0.8266 1.2551 0.6598 13021TIP3 H295638 7.228 0.474 1.117 -2.0527 0.0832 1.0707 13022TIP3 OH295639 3.025 8.647 11.651 -0.0741 -0.1044 0.3350 13022TIP3 H195640 3.042 8.716 11.715 -1.9148 -0.0478 0.8088 13022TIP3 H295641 3.107 8.640 11.602 1.8744 -1.0462 3.4449 13023TIP3 OH295642 9.865 8.767 11.394 -0.7178 -0.0192 -0.2889 13023TIP3 H195643 9.830 8.719 11.469 -0.9706 0.0976 -0.3298 13023TIP3 H295644 9.834 8.856 11.407 0.6727 0.3871 0.3679 13024TIP3 OH295645 7.427 2.426 4.990 0.5305 0.8180 0.1042 13024TIP3 H195646 7.437 2.509 4.943 0.6163 0.5982 -0.2730 13024TIP3 H295647 7.370 2.447 5.063 -1.9307 0.6295 -1.6207 13025TIP3 OH295648 3.820 10.086 12.712 0.3865 -0.2730 0.5632 13025TIP3 H195649 3.735 10.050 12.737 -0.0658 0.1833 -0.2700 13025TIP3 H295650 3.847 10.034 12.637 1.4077 -1.1854 1.5383 13026TIP3 OH295651 6.955 0.950 2.562 -0.5937 0.3238 0.1991 13026TIP3 H195652 6.918 0.933 2.649 -0.0709 0.0718 0.3795 13026TIP3 H295653 6.900 1.019 2.525 -0.2418 1.1142 1.1216 13027TIP3 OH295654 7.660 1.855 12.690 -0.2047 -0.4490 0.0124 13027TIP3 H195655 7.571 1.889 12.680 -1.4644 -3.0798 1.2693 13027TIP3 H295656 7.663 1.779 12.631 1.9398 0.7206 -1.5072 13028TIP3 OH295657 4.235 2.114 2.679 0.2491 0.4467 0.0743 13028TIP3 H195658 4.294 2.124 2.604 -0.1884 0.3056 -0.3007 13028TIP3 H295659 4.148 2.102 2.639 0.4687 -3.5492 0.4045 13029TIP3 OH295660 4.812 4.526 2.214 -0.0415 -0.0079 -0.2979 13029TIP3 H195661 4.767 4.465 2.156 -1.3220 -0.0951 0.7232 13029TIP3 H295662 4.774 4.509 2.300 2.6749 -0.7790 0.8675 13030TIP3 OH295663 0.901 6.781 10.428 0.0082 -0.2452 0.4593 13030TIP3 H195664 0.979 6.727 10.413 -0.4522 -0.4825 -1.3066 13030TIP3 H295665 0.936 6.866 10.455 1.1269 0.6341 -3.2487 13031TIP3 OH295666 8.101 10.546 12.903 0.6835 0.0421 -0.7693 13031TIP3 H195667 8.015 10.513 12.929 0.8297 1.2814 1.5279 13031TIP3 H295668 8.123 10.495 12.825 -1.3494 -1.5454 -0.4057 13032TIP3 OH295669 0.185 8.315 10.054 0.0406 -0.4511 0.4308 13032TIP3 H195670 0.236 8.261 9.993 1.3343 0.9870 0.1905 13032TIP3 H295671 0.240 8.321 10.132 -0.7212 -0.6229 0.9925 13033TIP3 OH295672 2.717 5.971 3.121 0.6549 0.2028 0.0873 13033TIP3 H195673 2.781 5.907 3.092 1.2619 0.7349 0.2299 13033TIP3 H295674 2.661 5.986 3.045 0.8656 -0.0627 -0.1202 13034TIP3 OH295675 2.102 4.254 9.812 0.4287 0.3825 0.0298 13034TIP3 H195676 2.132 4.217 9.895 0.0188 0.7952 0.3734 13034TIP3 H295677 2.035 4.318 9.838 -0.4248 -0.2000 -0.6756 13035TIP3 OH295678 2.894 5.289 12.225 -0.5176 0.4930 0.4291 13035TIP3 H195679 2.962 5.224 12.209 -0.3862 0.4280 1.2190 13035TIP3 H295680 2.942 5.369 12.248 -0.7120 0.4312 1.0468 13036TIP3 OH295681 1.782 5.092 9.939 0.2041 0.5303 -0.2129 13036TIP3 H195682 1.806 5.000 9.929 -0.4116 0.4318 -0.9007 13036TIP3 H295683 1.844 5.139 9.884 -0.6520 0.3470 -1.3663 13037TIP3 OH295684 5.019 7.907 2.306 0.1979 0.8420 0.5575 13037TIP3 H195685 5.069 7.905 2.225 0.9383 -2.7603 0.9247 13037TIP3 H295686 4.929 7.888 2.279 0.7131 -2.1141 0.5555 13038TIP3 OH295687 0.749 11.405 2.387 -0.0706 -0.4571 0.4376 13038TIP3 H195688 0.693 11.385 2.312 0.0925 0.2953 0.1040 13038TIP3 H295689 0.744 11.500 2.396 0.5896 -0.4529 0.8517 13039TIP3 OH295690 9.214 1.062 1.612 -0.5245 -0.3471 -0.2077 13039TIP3 H195691 9.164 1.141 1.590 -1.3043 -0.9524 -0.6994 13039TIP3 H295692 9.287 1.062 1.550 -0.6476 -0.1191 -0.3550 13040TIP3 OH295693 4.350 1.100 3.624 -0.1264 0.3080 -0.2704 13040TIP3 H195694 4.326 1.191 3.642 1.2454 0.3081 1.9214 13040TIP3 H295695 4.298 1.049 3.687 0.9543 -0.1776 0.2574 13041TIP3 OH295696 2.412 10.997 12.905 -0.1211 0.1460 -0.0364 13041TIP3 H195697 2.442 10.907 12.890 -0.1597 0.1938 -0.3973 13041TIP3 H295698 2.476 11.033 12.967 0.9720 0.4538 -1.2829 13042TIP3 OH295699 2.707 4.848 9.982 0.2770 -0.3509 -0.1317 13042TIP3 H195700 2.786 4.799 10.002 0.7435 0.0611 -0.8975 13042TIP3 H295701 2.709 4.924 10.040 1.0746 0.2874 -0.9700 13043TIP3 OH295702 6.608 10.835 2.188 -0.0709 -0.1049 0.1518 13043TIP3 H195703 6.658 10.753 2.201 2.0773 1.1814 0.5466 13043TIP3 H295704 6.637 10.892 2.259 0.6695 1.9781 -1.7037 13044TIP3 OH295705 4.629 5.531 11.963 -0.0965 -0.4282 0.5379 13044TIP3 H195706 4.550 5.547 12.014 -1.3849 -0.3507 -1.4037 13044TIP3 H295707 4.598 5.502 11.878 1.8825 1.7726 -1.0581 13045TIP3 OH295708 11.546 8.819 12.952 -0.8938 0.5572 0.4405 13045TIP3 H195709 11.528 8.726 12.939 -1.7683 0.8602 -0.6310 13045TIP3 H295710 11.611 8.821 13.022 -1.6376 -0.8102 1.2183 13046TIP3 OH295711 2.423 3.802 10.548 -0.2788 0.4145 0.1302 13046TIP3 H195712 2.374 3.733 10.504 0.9835 -0.5903 0.2325 13046TIP3 H295713 2.456 3.857 10.477 -0.1678 0.1240 -0.0488 13047TIP3 OH295714 8.781 2.286 3.693 -0.1049 -0.0093 0.3237 13047TIP3 H195715 8.822 2.203 3.720 -2.2783 -1.2141 0.1997 13047TIP3 H295716 8.854 2.346 3.679 1.4819 -1.4816 1.8077 13048TIP3 OH295717 2.382 0.108 9.166 -0.6406 -0.0565 0.4066 13048TIP3 H195718 2.474 0.131 9.155 -0.2448 -1.2471 1.0960 13048TIP3 H295719 2.334 0.188 9.143 0.5809 0.7609 0.6373 13049TIP3 OH295720 6.509 1.148 11.501 0.2461 -0.0692 0.7729 13049TIP3 H195721 6.557 1.153 11.418 1.2561 -1.3025 1.2539 13049TIP3 H295722 6.452 1.224 11.500 2.7876 1.9708 0.5200 13050TIP3 OH295723 11.376 8.322 0.536 0.5798 -0.6015 -0.1293 13050TIP3 H195724 11.347 8.235 0.510 -0.0790 -0.2682 -0.5268 13050TIP3 H295725 11.438 8.306 0.607 1.4569 -1.4532 -1.0552 13051TIP3 OH295726 2.611 7.640 10.603 -0.2100 -0.5078 0.0811 13051TIP3 H195727 2.682 7.660 10.542 -0.9319 -2.7424 -1.6029 13051TIP3 H295728 2.532 7.670 10.558 -0.6746 -1.3076 0.3522 13052TIP3 OH295729 0.958 11.538 2.766 -0.6219 0.2965 0.1146 13052TIP3 H195730 0.927 11.613 2.716 1.1477 1.4124 0.6282 13052TIP3 H295731 0.900 11.534 2.842 -0.2037 1.6989 0.5313 13053TIP3 OH295732 6.348 4.120 3.160 0.7949 -0.1554 -0.2988 13053TIP3 H195733 6.417 4.133 3.224 -0.6608 0.2722 1.2390 13053TIP3 H295734 6.276 4.175 3.190 -0.3458 -0.8249 -1.6722 13054TIP3 OH295735 9.775 6.494 1.108 -0.0316 -0.1439 0.1668 13054TIP3 H195736 9.868 6.510 1.096 0.2467 -1.3631 0.5591 13054TIP3 H295737 9.736 6.581 1.112 1.0623 0.3746 -0.2006 13055TIP3 OH295738 7.081 3.873 0.987 0.1919 -0.3342 0.0020 13055TIP3 H195739 7.157 3.857 0.931 -0.2684 -1.0940 -0.4258 13055TIP3 H295740 7.077 3.797 1.044 -0.3300 -0.3719 -0.0786 13056TIP3 OH295741 5.401 9.797 2.219 -0.2041 0.1922 0.8095 13056TIP3 H195742 5.468 9.748 2.170 -0.1756 -0.6134 1.6272 13056TIP3 H295743 5.372 9.865 2.158 -1.7225 -2.0748 -1.2050 13057TIP3 OH295744 0.615 11.281 2.664 0.1267 -0.1482 0.3079 13057TIP3 H195745 0.679 11.319 2.604 -1.6362 -0.1601 -1.6795 13057TIP3 H295746 0.620 11.187 2.648 -0.6816 -0.1112 -0.1931 13058TIP3 OH295747 8.707 11.465 3.812 0.2983 0.4801 0.1804 13058TIP3 H195748 8.652 11.542 3.828 0.7289 1.0102 -0.8173 13058TIP3 H295749 8.767 11.493 3.743 0.7121 -0.6350 0.0779 13059TIP3 OH295750 10.218 1.034 12.644 0.8140 -0.1011 0.1336 13059TIP3 H195751 10.242 0.964 12.583 0.1124 -0.2953 0.0756 13059TIP3 H295752 10.147 1.081 12.600 0.0217 -0.4955 0.9747 13060TIP3 OH295753 3.600 8.610 11.718 0.5132 -0.2483 -0.5837 13060TIP3 H195754 3.510 8.642 11.713 1.0220 1.2331 -0.7449 13060TIP3 H295755 3.647 8.678 11.766 1.7136 -0.6299 -1.1680 13061TIP3 OH295756 11.440 1.929 10.550 -0.1739 0.1931 0.4470 13061TIP3 H195757 11.455 1.886 10.634 -0.3613 0.6241 0.7056 13061TIP3 H295758 11.457 1.861 10.485 0.4667 -0.0050 0.8144 13062TIP3 OH295759 4.077 6.733 0.494 -0.2271 -0.0403 -0.3016 13062TIP3 H195760 4.088 6.823 0.464 0.5943 0.1283 0.4703 13062TIP3 H295761 4.085 6.738 0.589 2.4123 -1.2445 -0.3780 13063TIP3 OH295762 4.136 11.588 13.124 -0.3254 0.8097 0.5247 13063TIP3 H195763 4.189 11.652 13.076 0.3330 -0.2192 -0.1701 13063TIP3 H295764 4.141 11.508 13.071 -2.8633 0.7357 0.2387 13064TIP3 OH295765 10.808 4.221 10.881 0.0148 -0.0540 0.1038 13064TIP3 H195766 10.832 4.312 10.895 -1.1253 0.1970 0.5153 13064TIP3 H295767 10.817 4.180 10.967 -0.1649 -0.1663 0.0697 13065TIP3 OH295768 0.896 1.717 1.314 0.2520 0.9213 -0.2052 13065TIP3 H195769 0.960 1.649 1.292 1.2210 1.6424 0.3235 13065TIP3 H295770 0.866 1.750 1.229 1.3747 1.3031 -0.4639 13066TIP3 OH295771 7.243 11.154 12.510 0.3992 -0.3869 0.4552 13066TIP3 H195772 7.263 11.243 12.481 -1.2001 -0.1526 -0.0431 13066TIP3 H295773 7.238 11.103 12.429 -0.6049 -0.4918 0.5685 13067TIP3 OH295774 4.767 1.029 2.422 0.0353 -0.5199 0.6007 13067TIP3 H195775 4.861 1.010 2.421 0.7748 2.4170 -1.8081 13067TIP3 H295776 4.752 1.073 2.505 0.5871 -1.6646 1.3306 13068TIP3 OH295777 5.747 3.631 4.108 0.0780 0.3027 0.7204 13068TIP3 H195778 5.809 3.665 4.173 0.1229 -1.4209 1.6412 13068TIP3 H295779 5.711 3.552 4.148 -2.1895 0.8427 -0.1014 13069TIP3 OH295780 6.229 3.459 11.960 0.3619 0.5484 -0.3437 13069TIP3 H195781 6.307 3.492 11.917 0.4595 -0.0976 -0.6785 13069TIP3 H295782 6.256 3.375 11.998 0.3565 1.2152 1.2372 13070TIP3 OH295783 5.858 11.614 8.725 0.2816 0.2211 -0.9518 13070TIP3 H195784 5.828 11.540 8.778 -1.3187 -0.2056 -2.3573 13070TIP3 H295785 5.778 11.664 8.707 0.9522 0.9356 -2.0355 13071TIP3 OH295786 1.900 11.187 8.194 -0.4415 0.3168 -0.0432 13071TIP3 H195787 1.934 11.098 8.209 -1.3495 -0.1440 -0.6129 13071TIP3 H295788 1.832 11.197 8.260 -0.0890 0.7375 0.2572 13072TIP3 OH295789 2.622 5.987 9.801 -0.1547 -0.2719 -0.4630 13072TIP3 H195790 2.678 5.959 9.873 1.0545 0.0165 -1.2721 13072TIP3 H295791 2.682 6.011 9.731 -1.2943 -0.2726 -1.4820 13073TIP3 OH295792 11.249 3.284 8.446 0.7314 -0.1405 -0.1626 13073TIP3 H195793 11.258 3.203 8.395 -0.8965 0.1441 -0.9618 13073TIP3 H295794 11.189 3.338 8.395 1.0415 1.1922 0.8415 13074TIP3 OH295795 2.518 1.577 2.483 -0.1886 -0.0209 0.0954 13074TIP3 H195796 2.474 1.614 2.559 -0.1002 -3.0794 1.8051 13074TIP3 H295797 2.460 1.595 2.410 -2.0393 0.0335 1.5065 13075TIP3 OH295798 4.019 6.663 10.484 -0.1846 -0.2969 -0.0347 13075TIP3 H195799 4.059 6.710 10.558 0.5410 1.6995 -1.6185 13075TIP3 H295800 3.925 6.679 10.493 0.0273 1.2342 -0.3688 13076TIP3 OH295801 11.084 1.008 12.840 0.3562 0.0875 -0.0004 13076TIP3 H195802 11.056 0.922 12.811 -0.9397 1.0195 -1.6427 13076TIP3 H295803 11.173 0.994 12.873 0.7219 -1.6321 -1.5428 13077TIP3 OH295804 11.120 1.595 10.520 0.2375 0.3706 0.4575 13077TIP3 H195805 11.130 1.548 10.602 0.9624 0.9983 0.7372 13077TIP3 H295806 11.118 1.526 10.453 1.2297 -0.0709 0.8632 13078TIP3 OH295807 7.251 5.695 0.111 -0.2571 0.2819 0.2955 13078TIP3 H195808 7.234 5.771 0.056 -2.8002 -1.3826 -1.4992 13078TIP3 H295809 7.265 5.623 0.049 -1.5077 -1.3579 1.8025 13079TIP3 OH295810 8.399 2.533 3.401 -0.2875 0.6779 0.4975 13079TIP3 H195811 8.307 2.548 3.381 -1.0789 -0.3381 2.9449 13079TIP3 H295812 8.428 2.468 3.337 -1.8718 -0.4596 0.8670 13080TIP3 OH295813 8.804 0.384 4.185 -0.2850 0.2651 -0.5568 13080TIP3 H195814 8.740 0.314 4.201 0.5623 -0.0594 1.8177 13080TIP3 H295815 8.886 0.338 4.168 -0.1789 0.6923 -1.2371 13081TIP3 OH295816 0.496 3.279 1.625 -0.1990 0.2649 -0.0339 13081TIP3 H195817 0.571 3.254 1.571 -0.2228 -1.6466 0.7380 13081TIP3 H295818 0.522 3.362 1.666 1.6974 -0.5580 0.5432 13082TIP3 OH295819 2.000 9.728 0.333 0.0149 0.0799 -0.1659 13082TIP3 H195820 1.907 9.706 0.336 -1.1968 4.4139 -0.3965 13082TIP3 H295821 2.027 9.708 0.243 -1.2764 0.6587 -0.6991 13083TIP3 OH295822 8.753 8.554 10.941 0.4312 0.1349 1.0207 13083TIP3 H195823 8.676 8.507 10.971 1.0196 -0.0791 2.2973 13083TIP3 H295824 8.735 8.646 10.962 -0.1471 0.3109 -0.2032 13084TIP3 OH295825 8.697 5.631 11.363 -0.2954 0.5712 -0.6779 13084TIP3 H195826 8.693 5.614 11.457 1.4930 2.4659 -0.1729 13084TIP3 H295827 8.639 5.566 11.323 -1.3084 -0.0914 1.7436 13085TIP3 OH295828 0.831 2.412 9.574 -0.7496 -0.1557 0.2532 13085TIP3 H195829 0.846 2.398 9.480 -0.9856 -1.8598 0.4355 13085TIP3 H295830 0.918 2.411 9.613 -0.5035 2.1179 -0.0780 13086TIP3 OH295831 2.751 7.305 12.548 -0.1404 0.2991 -0.4839 13086TIP3 H195832 2.813 7.371 12.579 -0.4783 0.0431 0.7663 13086TIP3 H295833 2.772 7.226 12.599 1.6637 -1.2759 -3.3608 13087TIP3 OH295834 2.164 1.917 9.158 0.3710 -0.7724 0.0071 13087TIP3 H195835 2.209 1.996 9.189 0.5351 -0.4959 -0.9030 13087TIP3 H295836 2.233 1.866 9.114 0.6243 -2.1811 1.9167 13088TIP3 OH295837 3.121 0.326 4.702 0.1276 0.3677 0.2292 13088TIP3 H195838 3.112 0.353 4.794 -1.3389 0.4837 0.0747 13088TIP3 H295839 3.141 0.407 4.656 3.6593 -0.0528 0.7194 13089TIP3 OH295840 9.188 11.488 8.327 -0.2615 -0.5690 -0.1812 13089TIP3 H195841 9.108 11.488 8.381 -0.0478 1.8702 0.2351 13089TIP3 H295842 9.219 11.578 8.330 1.2122 -0.9313 -2.3120 13090TIP3 OH295843 6.509 0.440 13.159 -0.5087 0.3318 0.2801 13090TIP3 H195844 6.601 0.422 13.136 -0.2376 -1.4723 2.4923 13090TIP3 H295845 6.505 0.535 13.166 1.0160 0.4929 -0.4758 13091TIP3 OH295846 3.132 8.242 11.468 0.5674 -0.7079 0.3837 13091TIP3 H195847 3.090 8.163 11.435 1.0373 -0.6276 -0.4139 13091TIP3 H295848 3.161 8.289 11.390 -1.8004 1.4520 0.6800 13092TIP3 OH295849 6.422 10.008 11.921 0.3458 -0.3921 -0.1846 13092TIP3 H195850 6.410 10.026 12.015 -3.4442 -0.3966 -0.4802 13092TIP3 H295851 6.456 9.919 11.918 0.4698 -0.4198 1.1891 13093TIP3 OH295852 3.948 10.846 11.706 0.2050 0.1447 -0.0416 13093TIP3 H195853 3.943 10.847 11.802 1.0420 -0.9865 0.0359 13093TIP3 H295854 3.868 10.801 11.679 0.3546 -0.2611 0.1766 13094TIP3 OH295855 6.310 8.732 10.654 0.1130 0.6784 0.3380 13094TIP3 H195856 6.329 8.643 10.626 0.5986 1.4056 -1.8921 13094TIP3 H295857 6.216 8.742 10.642 0.5624 1.8033 -4.2595 13095TIP3 OH295858 6.023 10.600 9.654 -0.2075 -0.2704 -0.3406 13095TIP3 H195859 6.011 10.689 9.620 -0.8844 -0.4239 -0.5155 13095TIP3 H295860 5.963 10.594 9.728 -0.0719 -0.5398 -0.2502 13096TIP3 OH295861 9.976 10.955 8.866 0.3872 0.2822 -0.0758 13096TIP3 H195862 10.043 10.981 8.930 1.3408 -1.6369 -0.2223 13096TIP3 H295863 9.985 11.018 8.795 1.2024 0.7831 0.4589 13097TIP3 OH295864 6.912 11.782 10.623 0.6676 0.0365 0.4392 13097TIP3 H195865 6.825 11.751 10.650 1.2739 -2.9493 -0.6439 13097TIP3 H295866 6.965 11.780 10.702 0.8244 -2.4954 0.3406 13098TIP3 OH295867 3.134 11.080 10.887 0.0612 0.4090 0.0380 13098TIP3 H195868 3.084 11.062 10.967 0.5493 -1.1416 0.0233 13098TIP3 H295869 3.189 11.155 10.910 -1.1629 1.2056 0.5239 13099TIP3 OH295870 4.373 2.637 11.571 0.5764 0.0772 -0.6395 13099TIP3 H195871 4.335 2.620 11.658 0.2939 -0.0149 -0.7808 13099TIP3 H295872 4.468 2.643 11.587 0.6819 -1.4597 -0.5458 13100TIP3 OH295873 2.240 6.289 10.946 0.2191 -0.2510 -0.3722 13100TIP3 H195874 2.169 6.227 10.933 -0.4075 0.6596 -1.3917 13100TIP3 H295875 2.320 6.237 10.935 -0.2902 -0.8288 -1.4343 13101TIP3 OH295876 10.914 5.026 0.261 0.4805 -0.0034 0.3937 13101TIP3 H195877 10.893 5.114 0.229 0.3290 0.3461 1.4128 13101TIP3 H295878 11.002 5.035 0.298 0.6095 -0.3741 0.1828 13102TIP3 OH295879 10.430 2.833 8.238 0.2354 -0.2907 0.2238 13102TIP3 H195880 10.415 2.923 8.266 1.2183 0.0622 -0.3402 13102TIP3 H295881 10.431 2.782 8.320 -4.0021 -0.4472 0.3798 13103TIP3 OH295882 4.892 7.607 1.565 -0.0467 0.6621 -0.0532 13103TIP3 H195883 4.863 7.676 1.505 -0.1612 0.2568 -0.4698 13103TIP3 H295884 4.976 7.578 1.529 -0.6422 -0.3502 -0.6643 13104TIP3 OH295885 4.303 3.573 10.120 -0.4125 0.1203 0.3157 13104TIP3 H195886 4.334 3.493 10.077 0.2674 0.2539 0.5360 13104TIP3 H295887 4.383 3.621 10.141 -0.8181 0.9657 -0.0080 13105TIP3 OH295888 7.376 9.923 13.189 -0.2260 0.1735 -0.3751 13105TIP3 H195889 7.359 9.988 13.121 0.1793 -0.3872 -1.0201 13105TIP3 H295890 7.289 9.906 13.227 -0.2158 1.7973 0.4878 13106TIP3 OH295891 3.311 1.538 11.067 -0.2931 -0.8169 0.1340 13106TIP3 H195892 3.219 1.547 11.091 0.1189 0.8609 1.2451 13106TIP3 H295893 3.339 1.458 11.112 -0.7145 -0.2062 1.5580 13107TIP3 OH295894 10.322 7.070 2.041 0.0699 0.7195 -0.4918 13107TIP3 H195895 10.301 7.162 2.033 0.7033 0.8284 -0.9818 13107TIP3 H295896 10.276 7.028 1.968 0.4257 0.7644 -0.7446 13108TIP3 OH295897 11.105 1.283 11.666 0.0051 -0.2136 -0.2915 13108TIP3 H195898 11.050 1.223 11.717 0.1967 -0.2519 -0.1278 13108TIP3 H295899 11.164 1.225 11.616 0.2573 -0.1607 -0.0573 13109TIP3 OH295900 8.458 9.904 12.012 -0.0027 0.3904 -0.1449 13109TIP3 H195901 8.508 9.826 12.037 0.2452 0.4587 -0.4340 13109TIP3 H295902 8.382 9.902 12.070 0.3290 0.2846 0.2970 13110TIP3 OH295903 11.654 1.857 9.983 0.4838 -0.3916 -0.5892 13110TIP3 H195904 11.707 1.888 9.909 1.2339 1.4619 0.6716 13110TIP3 H295905 11.564 1.870 9.954 0.7679 1.6746 -0.6890 13111TIP3 OH295906 5.953 7.567 10.852 -0.8488 0.1529 0.7288 13111TIP3 H195907 6.032 7.514 10.844 -1.9112 -1.3778 -0.2632 13111TIP3 H295908 5.897 7.537 10.780 -3.0240 -0.0897 2.4258 13112TIP3 OH295909 6.315 0.100 13.126 -0.1784 0.1808 0.3490 13112TIP3 H195910 6.274 0.028 13.078 -1.4835 0.2879 1.2322 13112TIP3 H295911 6.383 0.132 13.068 -0.2444 -1.1140 -0.4858 13113TIP3 OH295912 11.510 1.657 11.639 0.3619 0.7234 0.6222 13113TIP3 H195913 11.481 1.569 11.664 -1.1469 0.8407 -0.5298 13113TIP3 H295914 11.434 1.695 11.596 2.5022 0.5629 -3.9549 13114TIP3 OH295915 11.409 7.467 1.696 0.4929 0.1745 -0.0788 13114TIP3 H195916 11.373 7.380 1.712 1.1315 0.0110 0.5137 13114TIP3 H295917 11.344 7.527 1.732 0.1473 -0.0624 -0.3050 13115TIP3 OH295918 9.738 1.651 10.570 -0.3592 -0.2177 0.2092 13115TIP3 H195919 9.826 1.614 10.557 -0.0932 0.6189 -0.4514 13115TIP3 H295920 9.712 1.621 10.657 0.6833 -0.2733 0.5134 13116TIP3 OH295921 2.980 3.450 2.045 -0.3189 -0.3366 0.1526 13116TIP3 H195922 2.922 3.418 1.976 0.5678 -3.0451 0.5425 13116TIP3 H295923 3.066 3.414 2.022 0.7872 1.8002 0.7347 13117TIP3 OH295924 4.752 6.967 10.219 -0.4561 -0.3282 -0.4418 13117TIP3 H195925 4.785 7.009 10.140 -0.5219 -0.1706 -0.3875 13117TIP3 H295926 4.683 7.027 10.250 -0.8682 -0.7112 -0.6176 13118TIP3 OH295927 7.990 3.164 10.438 0.0987 -0.1997 -0.2694 13118TIP3 H195928 7.960 3.129 10.522 1.2418 1.0113 0.6935 13118TIP3 H295929 7.926 3.231 10.416 0.8059 0.7952 0.6220 13119TIP3 OH295930 4.827 0.764 1.078 0.5176 -0.0646 0.3434 13119TIP3 H195931 4.888 0.692 1.095 0.0673 -1.0295 -1.8583 13119TIP3 H295932 4.751 0.722 1.038 -0.8252 1.3558 1.3091 13120TIP3 OH295933 3.169 6.853 9.572 0.1776 0.0707 -0.3173 13120TIP3 H195934 3.126 6.938 9.573 -3.6351 -1.6278 0.8992 13120TIP3 H295935 3.128 6.806 9.499 1.6538 -0.9763 -0.5175 13121TIP3 OH295936 9.220 1.563 2.733 -0.5106 -0.8171 0.1292 13121TIP3 H195937 9.291 1.614 2.693 0.2354 -1.5106 0.5303 13121TIP3 H295938 9.147 1.624 2.739 0.4038 0.2638 0.7258 13122TIP3 OH295939 0.088 10.882 11.154 0.2242 -0.4313 -0.6045 13122TIP3 H195940 0.000 10.911 11.177 1.5514 3.0571 0.8018 13122TIP3 H295941 0.118 10.945 11.088 1.2508 -2.3864 -2.1175 13123TIP3 OH295942 6.279 10.568 3.984 -0.2084 0.1584 -0.2318 13123TIP3 H195943 6.373 10.585 3.976 -0.0059 -0.8127 -0.0718 13123TIP3 H295944 6.263 10.495 3.924 -0.6875 -0.2446 0.3700 13124TIP3 OH295945 3.958 11.173 4.036 -0.2813 -0.5373 -0.1653 13124TIP3 H195946 3.916 11.205 3.956 -0.6649 -1.8650 -0.5251 13124TIP3 H295947 3.986 11.084 4.014 -0.0215 -0.7673 1.0500 13125TIP3 OH295948 9.884 3.830 9.760 -0.3269 0.0429 0.1182 13125TIP3 H195949 9.894 3.788 9.674 0.4167 -0.2555 0.3421 13125TIP3 H295950 9.969 3.871 9.776 0.0516 -1.1685 1.3765 13126TIP3 OH295951 6.749 7.805 11.056 0.3873 -0.1176 0.2623 13126TIP3 H195952 6.815 7.744 11.087 1.6253 1.4658 0.8920 13126TIP3 H295953 6.754 7.799 10.960 -0.9586 -2.4284 0.2735 13127TIP3 OH295954 8.107 3.217 12.788 0.1481 0.2819 -0.0356 13127TIP3 H195955 8.113 3.291 12.727 -1.0168 1.8767 1.6836 13127TIP3 H295956 8.163 3.243 12.862 -0.6829 -0.3138 0.8198 13128TIP3 OH295957 1.087 0.471 11.166 -0.0313 -0.6147 0.0599 13128TIP3 H195958 1.111 0.382 11.193 -3.5741 -0.9772 2.7716 13128TIP3 H295959 0.996 0.463 11.137 0.2558 1.8443 -1.8563 13129TIP3 OH295960 11.567 2.781 12.415 -0.7671 0.8610 0.0844 13129TIP3 H195961 11.563 2.791 12.510 -0.4263 0.1867 0.1769 13129TIP3 H295962 11.485 2.738 12.392 0.2290 -1.3823 0.4217 13130TIP3 OH295963 7.441 2.893 10.990 0.1154 -0.2936 0.2775 13130TIP3 H195964 7.461 2.982 11.019 0.6481 -0.5748 0.7838 13130TIP3 H295965 7.526 2.850 10.983 -0.1064 -0.6437 -0.3751 13131TIP3 OH295966 3.748 2.255 9.708 0.6780 0.0300 -0.2807 13131TIP3 H195967 3.726 2.194 9.637 0.9916 -1.3819 0.7917 13131TIP3 H295968 3.664 2.293 9.734 0.1010 -1.7099 0.5624 13132TIP3 OH295969 8.903 8.463 2.657 0.3357 0.4467 0.1877 13132TIP3 H195970 8.892 8.501 2.570 -1.8188 0.5240 0.4287 13132TIP3 H295971 8.852 8.382 2.655 2.4453 -0.9849 0.6064 13133TIP3 OH295972 6.223 9.145 0.523 0.2549 -0.1811 0.0315 13133TIP3 H195973 6.262 9.073 0.572 1.7583 0.8623 0.4514 13133TIP3 H295974 6.175 9.102 0.452 -1.5912 -1.6936 2.0833 13134TIP3 OH295975 5.212 4.186 0.133 0.9016 0.0760 0.1212 13134TIP3 H195976 5.147 4.229 0.077 1.1879 -0.9348 -1.0201 13134TIP3 H295977 5.203 4.230 0.217 1.9763 3.1901 -1.2389 13135TIP3 OH295978 10.165 8.647 12.813 -0.6048 0.0570 -0.1452 13135TIP3 H195979 10.094 8.700 12.777 -1.9727 0.0103 2.2523 13135TIP3 H295980 10.222 8.710 12.858 0.8848 0.0751 -1.9172 13136TIP3 OH295981 7.235 6.548 1.466 -0.2802 -0.2686 0.3164 13136TIP3 H195982 7.257 6.474 1.523 -0.2145 -2.0316 -1.8854 13136TIP3 H295983 7.148 6.526 1.432 -0.6682 1.1607 0.3179 13137TIP3 OH295984 8.683 6.317 2.058 0.2416 0.1480 0.4581 13137TIP3 H195985 8.607 6.296 2.004 -0.0706 0.4802 0.7609 13137TIP3 H295986 8.695 6.239 2.113 -0.0753 0.2198 0.6305 13138TIP3 OH295987 1.167 9.591 12.677 0.1721 0.2701 -0.7075 13138TIP3 H195988 1.101 9.534 12.638 1.0578 0.4938 -2.6335 13138TIP3 H295989 1.175 9.663 12.615 0.3634 1.6102 0.8006 13139TIP3 OH295990 8.790 4.025 12.338 -0.4336 -0.3639 -0.1120 13139TIP3 H195991 8.881 4.006 12.363 -0.5072 -1.0305 -0.3609 13139TIP3 H295992 8.767 3.957 12.275 -1.3400 -0.6042 0.4673 13140TIP3 OH295993 2.490 4.020 2.375 0.3542 -0.6531 0.0713 13140TIP3 H195994 2.424 4.067 2.426 0.0123 -2.2054 1.1576 13140TIP3 H295995 2.461 3.928 2.377 1.7010 -1.1380 -0.7896 13141TIP3 OH295996 0.394 11.638 3.772 0.1932 -0.6802 0.6204 13141TIP3 H195997 0.415 11.731 3.765 -1.7013 -0.0948 1.9569 13141TIP3 H295998 0.418 11.602 3.686 -1.0377 1.4827 -0.7169 13142TIP3 OH295999 5.506 7.308 10.439 0.4594 0.9154 0.1028 13142TIP3 H196000 5.468 7.349 10.517 1.3418 0.0705 1.0068 13142TIP3 H296001 5.577 7.253 10.473 -0.5626 -1.2400 -1.0601 13143TIP3 OH296002 3.894 7.988 8.703 -0.1896 0.2094 -0.3716 13143TIP3 H196003 3.814 7.936 8.713 0.0909 0.1613 2.3540 13143TIP3 H296004 3.868 8.078 8.722 -0.2584 0.8507 -3.0890 13144TIP3 OH296005 1.071 2.268 0.461 -0.4740 -0.1731 -0.0909 13144TIP3 H196006 1.143 2.210 0.436 -0.5176 -0.2832 0.0352 13144TIP3 H296007 1.108 2.356 0.459 -0.0907 -0.3002 0.8299 13145TIP3 OH296008 1.217 8.436 2.391 0.5923 -0.3757 0.1049 13145TIP3 H196009 1.228 8.520 2.348 2.1651 -1.2688 -1.3559 13145TIP3 H296010 1.122 8.424 2.397 0.3523 1.3208 0.0252 13146TIP3 OH296011 11.557 8.518 10.796 0.4137 -0.0935 -0.3836 13146TIP3 H196012 11.529 8.531 10.886 -0.0706 -2.3839 -0.1355 13146TIP3 H296013 11.551 8.423 10.782 1.1197 0.1172 -2.6148 13147TIP3 OH296014 1.650 0.932 12.857 0.3980 0.0164 0.4120 13147TIP3 H196015 1.665 1.025 12.871 -2.2143 0.6499 -0.5005 13147TIP3 H296016 1.635 0.897 12.945 1.6795 0.3591 0.7851 13148TIP3 OH296017 6.428 5.747 10.219 0.1022 -0.4550 0.6990 13148TIP3 H196018 6.445 5.674 10.160 -0.3683 0.5193 -0.6745 13148TIP3 H296019 6.335 5.767 10.208 0.0104 -0.2164 1.7416 13149TIP3 OH296020 5.507 9.861 11.001 -0.0960 -0.2535 -0.3539 13149TIP3 H196021 5.552 9.881 11.083 1.5413 1.4499 -1.5833 13149TIP3 H296022 5.574 9.874 10.934 -1.9424 0.4352 -2.1255 13150TIP3 OH296023 1.985 10.640 11.452 -0.4256 -0.0466 -0.1162 13150TIP3 H196024 1.990 10.725 11.408 -3.5679 -0.8497 -2.4370 13150TIP3 H296025 1.916 10.651 11.518 0.1119 -0.4499 0.5268 13151TIP3 OH296026 2.935 10.277 1.803 0.2967 -0.1124 0.7762 13151TIP3 H196027 2.961 10.251 1.891 1.1365 -3.3647 -0.2842 13151TIP3 H296028 2.840 10.266 1.802 0.3239 -0.4131 1.1737 13152TIP3 OH296029 2.643 5.520 0.105 0.1062 0.5268 -0.1654 13152TIP3 H196030 2.705 5.458 0.143 1.0167 2.0558 0.9765 13152TIP3 H296031 2.684 5.549 0.024 0.1415 0.3716 -0.2030 13153TIP3 OH296032 4.729 10.286 10.231 0.0408 0.8916 -0.9084 13153TIP3 H196033 4.768 10.311 10.147 3.3498 -0.6750 -0.0100 13153TIP3 H296034 4.705 10.195 10.220 -0.3688 0.9384 -0.4304 13154TIP3 OH296035 4.125 8.548 11.116 0.1558 0.2822 0.4010 13154TIP3 H196036 4.097 8.499 11.193 -1.4201 -0.3065 -0.4898 13154TIP3 H296037 4.114 8.487 11.043 0.0401 1.3263 -0.4869 13155TIP3 OH296038 5.390 8.466 0.866 -0.3140 0.9646 0.0725 13155TIP3 H196039 5.369 8.382 0.909 0.8971 0.6395 0.0524 13155TIP3 H296040 5.316 8.523 0.888 -1.2844 -0.1804 -0.1173 13156TIP3 OH296041 4.072 1.844 10.353 0.6766 -0.1597 0.2571 13156TIP3 H196042 4.028 1.860 10.270 0.9761 0.9090 0.2927 13156TIP3 H296043 4.095 1.751 10.351 -1.0424 -0.5975 0.0004 13157TIP3 OH296044 2.084 2.864 3.029 -0.8430 0.1061 0.0838 13157TIP3 H196045 2.081 2.825 3.116 0.1131 1.9682 1.0084 13157TIP3 H296046 2.157 2.820 2.985 1.2657 1.7964 1.6646 13158TIP3 OH296047 4.337 2.665 9.861 0.4011 -0.2430 -0.2698 13158TIP3 H196048 4.268 2.613 9.819 1.0092 0.6963 -2.5542 13158TIP3 H296049 4.372 2.607 9.929 -1.4823 -1.3531 -0.1729 13159TIP3 OH296050 9.529 4.513 9.263 0.2779 0.0039 0.1993 13159TIP3 H196051 9.548 4.546 9.350 -1.4689 1.7969 -0.0223 13159TIP3 H296052 9.578 4.570 9.204 -0.3043 0.2444 -0.0631 13160TIP3 OH296053 10.595 11.370 10.405 0.2185 0.4498 -0.9260 13160TIP3 H196054 10.558 11.302 10.462 -0.5572 1.7405 0.1812 13160TIP3 H296055 10.600 11.329 10.319 -1.1150 -0.7026 -0.5007 13161TIP3 OH296056 0.657 7.608 12.284 -0.0599 -0.2430 -0.0085 13161TIP3 H196057 0.655 7.687 12.229 0.0777 0.4605 0.9759 13161TIP3 H296058 0.599 7.547 12.239 -2.0440 1.2281 0.4000 13162TIP3 OH296059 4.346 1.691 3.368 0.0896 -0.3381 0.3602 13162TIP3 H196060 4.333 1.666 3.276 0.6380 0.5370 0.0290 13162TIP3 H296061 4.359 1.786 3.365 0.1205 -0.3056 1.3456 13163TIP3 OH296062 8.684 3.971 11.865 0.4948 -0.9303 -0.6133 13163TIP3 H196063 8.753 3.911 11.836 -1.5424 -2.3378 -3.0463 13163TIP3 H296064 8.666 4.026 11.789 -0.5616 -0.1183 0.1895 13164TIP3 OH296065 10.163 9.819 12.319 -0.0107 0.4577 0.5256 13164TIP3 H196066 10.103 9.776 12.379 -2.5652 1.8414 -0.8740 13164TIP3 H296067 10.210 9.882 12.373 0.1158 -0.5489 1.6317 13165TIP3 OH296068 7.258 0.622 12.872 0.7511 -0.0974 -0.4737 13165TIP3 H196069 7.294 0.554 12.930 0.8689 0.2521 -0.1308 13165TIP3 H296070 7.301 0.703 12.900 0.0375 0.2537 -0.3533 13166TIP3 OH296071 8.024 4.127 12.808 0.2004 -0.2358 -0.1746 13166TIP3 H196072 7.990 4.038 12.817 0.0540 -0.3030 -1.2688 13166TIP3 H296073 7.949 4.179 12.781 0.5469 -0.0395 -0.7972 13167TIP3 OH296074 4.031 1.101 2.097 -0.2567 0.0776 -0.4127 13167TIP3 H196075 4.122 1.124 2.110 -0.2627 -0.3531 0.4582 13167TIP3 H296076 3.997 1.084 2.185 -0.8070 -1.1104 -0.8222 13168TIP3 OH296077 7.649 0.187 2.701 0.0423 -0.1519 -0.1108 13168TIP3 H196078 7.609 0.102 2.682 0.5840 0.0859 -2.6459 13168TIP3 H296079 7.737 0.181 2.663 0.0593 1.5774 -0.4264 13169TIP3 OH296080 5.077 4.965 1.272 -0.1454 0.1925 -0.7903 13169TIP3 H196081 5.056 4.974 1.179 -1.3396 0.7263 -0.4779 13169TIP3 H296082 5.150 4.902 1.273 -1.6275 -1.6505 -1.9103 13170TIP3 OH296083 1.543 2.605 3.509 -0.2429 0.1635 0.1141 13170TIP3 H196084 1.494 2.688 3.507 -0.1441 0.2102 -0.4181 13170TIP3 H296085 1.477 2.540 3.534 -0.2472 0.4481 0.8714 13171TIP3 OH296086 7.234 8.591 1.283 0.2009 0.3058 0.2339 13171TIP3 H196087 7.177 8.538 1.338 -1.5124 1.7739 -0.0283 13171TIP3 H296088 7.223 8.556 1.195 0.8330 -0.2969 0.3796 13172TIP3 OH296089 11.283 7.342 0.524 0.3201 0.4186 -0.1587 13172TIP3 H196090 11.208 7.394 0.494 0.2693 1.2103 1.2428 13172TIP3 H296091 11.293 7.274 0.458 -0.6771 1.2094 -1.1723 13173TIP3 OH296092 7.559 2.175 1.542 0.1214 0.6738 -0.0790 13173TIP3 H196093 7.475 2.133 1.560 0.0094 0.5717 -0.8058 13173TIP3 H296094 7.569 2.169 1.447 1.2641 0.0884 0.0575 13174TIP3 OH296095 6.391 10.844 12.677 -0.0573 0.0745 -0.0476 13174TIP3 H196096 6.351 10.885 12.753 0.2831 -0.8877 0.6748 13174TIP3 H296097 6.318 10.810 12.626 -0.2022 -2.0223 1.4603 13175TIP3 OH296098 2.365 1.338 9.435 -0.3168 -0.2771 0.1744 13175TIP3 H196099 2.291 1.398 9.420 1.0775 1.6623 0.6322 13175TIP3 H296100 2.348 1.301 9.522 -0.2162 1.0354 0.7747 13176TIP3 OH296101 3.448 3.801 1.360 -0.3688 -0.0341 0.3740 13176TIP3 H196102 3.416 3.872 1.305 0.0577 -0.6606 -0.7247 13176TIP3 H296103 3.528 3.771 1.316 -1.8037 -2.7699 -0.5962 13177TIP3 OH296104 6.703 5.604 10.041 -0.3196 -0.4994 -0.3654 13177TIP3 H196105 6.641 5.642 9.979 0.4432 0.2679 -0.6775 13177TIP3 H296106 6.738 5.678 10.089 1.3223 -0.7386 -1.1067 13178TIP3 OH296107 11.349 3.516 12.344 -0.1842 0.5818 1.1358 13178TIP3 H196108 11.422 3.498 12.403 -0.6134 -0.3979 1.3740 13178TIP3 H296109 11.288 3.444 12.357 0.2301 -0.3391 -1.3386 13179TIP3 OH296110 7.341 9.522 10.781 0.2355 0.8222 0.1098 13179TIP3 H196111 7.388 9.574 10.715 0.5882 -0.1055 -0.3822 13179TIP3 H296112 7.344 9.576 10.860 4.0270 -0.0277 0.7407 13180TIP3 OH296113 2.728 3.702 0.323 0.0292 -0.2688 -0.6986 13180TIP3 H196114 2.741 3.777 0.382 0.6658 -0.0343 -1.1304 13180TIP3 H296115 2.750 3.735 0.236 -0.2241 -0.8076 -0.9739 13181TIP3 OH296116 10.527 2.684 10.604 -0.1015 -0.5080 0.1003 13181TIP3 H196117 10.567 2.749 10.547 -2.2367 -0.6814 -1.7346 13181TIP3 H296118 10.542 2.718 10.693 0.8613 1.2511 -0.6774 13182TIP3 OH296119 9.768 10.918 9.572 0.1619 0.3157 0.4933 13182TIP3 H196120 9.817 10.863 9.510 1.8849 -0.6051 2.5393 13182TIP3 H296121 9.786 10.879 9.657 -1.4906 1.9931 1.6747 13183TIP3 OH296122 7.713 3.587 1.039 -0.7019 0.2222 -0.0077 13183TIP3 H196123 7.673 3.554 0.959 0.9611 0.3548 -0.9351 13183TIP3 H296124 7.721 3.510 1.095 -0.8674 -0.0829 -0.4001 13184TIP3 OH296125 5.614 11.316 12.111 0.0966 0.2181 -0.1088 13184TIP3 H196126 5.704 11.286 12.102 0.5684 1.9976 -2.5742 13184TIP3 H296127 5.561 11.242 12.082 0.8197 -0.5043 0.3944 13185TIP3 OH296128 6.677 11.410 0.832 -0.2341 -0.3010 0.1166 13185TIP3 H196129 6.625 11.451 0.762 0.7688 1.1114 0.1730 13185TIP3 H296130 6.745 11.361 0.785 0.0069 0.0548 0.0978 13186TIP3 OH296131 0.746 8.254 12.233 0.2535 0.0216 0.1938 13186TIP3 H196132 0.722 8.344 12.211 2.2369 0.5908 0.1420 13186TIP3 H296133 0.676 8.224 12.290 0.4012 2.2424 1.6795 13187TIP3 OH296134 5.333 4.021 11.481 -0.1175 -0.3167 -0.3022 13187TIP3 H196135 5.321 3.958 11.553 0.1808 2.8823 2.8169 13187TIP3 H296136 5.279 4.096 11.506 2.5226 2.2479 -1.7314 13188TIP3 OH296137 0.954 2.373 1.651 -0.2131 -0.3503 -0.3439 13188TIP3 H196138 0.928 2.290 1.612 -0.7134 0.0574 -0.8951 13188TIP3 H296139 0.881 2.432 1.633 0.4889 0.4376 -0.6920 13189TIP3 OH296140 5.164 6.636 2.300 -0.0381 -0.4158 0.0417 13189TIP3 H196141 5.250 6.655 2.338 0.5799 -1.7088 -0.6152 13189TIP3 H296142 5.107 6.704 2.334 1.2389 0.4560 0.5295 13190TIP3 OH296143 5.125 9.740 12.941 -0.3099 0.3296 -0.1328 13190TIP3 H196144 5.102 9.659 12.895 2.5208 -0.3860 -0.4561 13190TIP3 H296145 5.124 9.807 12.872 1.3373 -0.2499 -0.7681 13191TIP3 OH296146 5.566 5.614 2.788 0.2068 0.3350 -0.1839 13191TIP3 H196147 5.524 5.669 2.854 0.5000 -1.8499 1.9763 13191TIP3 H296148 5.609 5.676 2.729 0.0553 2.4172 1.7594 13192TIP3 OH296149 9.426 5.534 3.346 0.1182 -0.2437 -0.5005 13192TIP3 H196150 9.390 5.465 3.402 -0.4223 -1.5902 -2.4010 13192TIP3 H296151 9.356 5.553 3.285 0.5980 1.3751 -0.5722 13193TIP3 OH296152 11.366 10.595 12.663 -0.2021 0.3376 0.5986 13193TIP3 H196153 11.453 10.557 12.672 -0.1710 0.4971 0.9951 13193TIP3 H296154 11.357 10.611 12.569 -0.2980 -0.8327 0.3963 13194TIP3 OH296155 3.188 7.141 4.018 -0.2735 0.1057 -0.0552 13194TIP3 H196156 3.207 7.083 4.091 0.6930 1.1236 0.5325 13194TIP3 H296157 3.155 7.221 4.059 -0.0543 0.5584 -0.7562 13195TIP3 OH296158 11.247 1.880 11.768 0.0025 -0.3061 -0.5030 13195TIP3 H196159 11.225 1.874 11.861 -2.4433 -0.6198 -1.0432 13195TIP3 H296160 11.219 1.796 11.731 0.3676 0.0505 -1.6417 13196TIP3 OH296161 2.020 5.038 0.442 -0.1688 -0.3305 0.1604 13196TIP3 H196162 1.976 4.953 0.440 -1.5215 0.3198 0.9129 13196TIP3 H296163 1.953 5.100 0.414 0.3234 0.6603 1.0983 13197TIP3 OH296164 10.700 9.550 11.707 0.3444 0.4195 -0.0352 13197TIP3 H196165 10.707 9.498 11.787 -0.8612 -0.8590 -0.7085 13197TIP3 H296166 10.690 9.486 11.638 0.1461 1.5316 -1.0720 13198TIP3 OH296167 8.200 5.700 8.942 -0.1582 0.2804 -0.1084 13198TIP3 H196168 8.245 5.689 8.859 1.6399 -2.7065 1.0994 13198TIP3 H296169 8.267 5.684 9.008 -1.8701 0.9876 1.9211 13199TIP3 OH296170 4.337 10.131 9.579 -0.6706 -0.1133 -0.1381 13199TIP3 H196171 4.307 10.140 9.669 -0.3490 -1.7626 0.1612 13199TIP3 H296172 4.344 10.036 9.565 3.4053 0.0932 -0.5276 13200TIP3 OH296173 3.881 5.126 3.028 -0.9339 -0.0014 -0.8133 13200TIP3 H196174 3.970 5.094 3.036 -1.7967 -3.0138 -1.6951 13200TIP3 H296175 3.848 5.129 3.118 -0.5405 -0.8921 -0.6270 13201TIP3 OH296176 2.782 1.419 1.542 0.0858 -0.8263 -0.4346 13201TIP3 H196177 2.711 1.376 1.494 0.1479 -0.1082 -1.1886 13201TIP3 H296178 2.860 1.399 1.490 0.5049 -1.8364 0.5274 13202TIP3 OH296179 0.808 9.623 0.739 0.3737 -0.2672 -0.5371 13202TIP3 H196180 0.731 9.587 0.695 0.7244 0.0594 -1.4471 13202TIP3 H296181 0.861 9.547 0.761 -2.1047 -1.0034 4.0641 13203TIP3 OH296182 11.696 10.050 2.441 -0.4954 -0.4011 -0.4607 13203TIP3 H196183 11.730 9.987 2.505 0.7130 -1.7268 -2.3323 13203TIP3 H296184 11.634 10.104 2.492 1.4100 -0.4676 2.1467 13204TIP3 OH296185 6.494 2.317 12.314 -0.5013 0.0880 -0.0939 13204TIP3 H196186 6.407 2.321 12.275 -0.1610 1.2148 -0.7782 13204TIP3 H296187 6.499 2.230 12.352 -1.6706 -0.2430 -0.6535 13205TIP3 OH296188 3.243 0.134 3.291 -0.1226 0.0526 0.0212 13205TIP3 H196189 3.205 0.202 3.236 -0.5603 0.3107 0.6276 13205TIP3 H296190 3.273 0.181 3.369 -1.4428 -0.5898 0.9494 13206TIP3 OH296191 4.213 2.688 10.762 -0.2787 0.0468 0.2475 13206TIP3 H196192 4.232 2.765 10.708 -3.0291 1.2873 0.8773 13206TIP3 H296193 4.233 2.716 10.852 -0.6685 -0.1862 0.4118 13207TIP3 OH296194 11.482 3.284 0.033 -0.2748 0.4093 -0.2793 13207TIP3 H196195 11.450 3.349 -0.031 -2.0254 1.2728 1.3554 13207TIP3 H296196 11.444 3.313 0.116 -0.6470 -2.4191 0.6235 13208TIP3 OH296197 0.170 2.968 12.084 0.2636 -0.1204 -0.2090 13208TIP3 H196198 0.207 2.918 12.011 -0.5924 0.3662 -0.9906 13208TIP3 H296199 0.087 2.925 12.103 -0.3396 0.8059 -0.6911 13209TIP3 OH296200 3.315 9.464 12.028 0.1001 -0.1410 0.3185 13209TIP3 H196201 3.372 9.438 12.100 -0.5542 -1.9217 0.2620 13209TIP3 H296202 3.368 9.452 11.949 0.0108 -0.7581 0.3424 13210TIP3 OH296203 3.848 8.549 3.991 0.7714 0.1838 0.5084 13210TIP3 H196204 3.864 8.472 4.044 0.5326 0.1266 0.4956 13210TIP3 H296205 3.753 8.551 3.978 0.9788 -1.0214 -1.7250 13211TIP3 OH296206 3.119 1.628 3.893 0.1236 0.4509 -0.6475 13211TIP3 H196207 3.047 1.646 3.832 -0.2618 -0.1315 -0.3709 13211TIP3 H296208 3.083 1.565 3.954 0.2374 1.6552 0.7105 13212TIP3 OH296209 6.449 11.248 1.590 -0.0102 0.1199 0.1992 13212TIP3 H196210 6.420 11.339 1.592 -0.1901 0.0774 -0.3419 13212TIP3 H296211 6.526 11.250 1.533 1.0596 0.2322 1.6032 13213TIP3 OH296212 2.667 10.219 1.824 -0.3543 0.4646 -0.1638 13213TIP3 H196213 2.665 10.123 1.825 0.3349 0.3958 -2.0674 13213TIP3 H296214 2.673 10.243 1.916 0.3943 -1.3577 0.3106 13214TIP3 OH296215 5.306 3.541 10.607 0.2019 -0.0870 0.8690 13214TIP3 H196216 5.219 3.558 10.644 -0.0168 -1.4840 1.0223 13214TIP3 H296217 5.292 3.547 10.512 -0.2597 -1.0998 0.8572 13215TIP3 OH296218 4.126 3.346 9.870 0.4459 -0.4579 -0.3096 13215TIP3 H196219 4.219 3.322 9.870 1.1744 2.0971 0.0935 13215TIP3 H296220 4.095 3.322 9.783 2.6840 2.6385 -2.1285 13216TIP3 OH296221 6.733 2.015 3.424 -0.4400 -0.0105 0.4181 13216TIP3 H196222 6.698 1.987 3.339 1.7997 0.6120 -0.8020 13216TIP3 H296223 6.760 1.934 3.466 1.0768 -0.1747 -0.7666 13217TIP3 OH296224 10.577 9.970 0.625 -0.4115 -0.2185 0.3188 13217TIP3 H196225 10.521 9.983 0.701 -0.8394 1.5888 -0.2520 13217TIP3 H296226 10.640 10.042 0.628 0.1526 -0.6504 -0.5339 13218TIP3 OH296227 2.450 9.977 12.571 -0.3759 -0.1885 -0.2236 13218TIP3 H196228 2.362 10.010 12.554 0.2268 1.7856 0.1999 13218TIP3 H296229 2.502 10.006 12.496 0.1113 -0.4734 -0.0027 13219TIP3 OH296230 8.416 8.707 3.781 -0.6521 -0.3847 0.5427 13219TIP3 H196231 8.508 8.708 3.805 0.8331 -0.5559 -4.0794 13219TIP3 H296232 8.398 8.616 3.756 -1.7597 -0.1570 0.4315 13220TIP3 OH296233 2.117 2.192 2.305 0.2536 0.1633 -0.5930 13220TIP3 H196234 2.184 2.139 2.347 -0.3012 -0.9212 -1.0317 13220TIP3 H296235 2.164 2.251 2.247 0.7845 -1.7417 -2.2079 13221TIP3 OH296236 6.352 7.816 4.553 0.2330 -0.1139 0.0812 13221TIP3 H196237 6.287 7.816 4.482 -0.2526 3.5959 0.3391 13221TIP3 H296238 6.302 7.837 4.632 1.4249 0.6721 0.6596 13222TIP3 OH296239 9.990 2.462 9.185 -0.7383 -0.5537 -0.7700 13222TIP3 H196240 9.940 2.436 9.263 -0.9320 0.4724 -0.5358 13222TIP3 H296241 9.935 2.528 9.142 0.7077 1.1793 -0.0964 13223TIP3 OH296242 9.355 5.347 1.465 -0.1464 -0.4079 0.3010 13223TIP3 H196243 9.263 5.354 1.490 -0.1294 -3.2792 1.5390 13223TIP3 H296244 9.403 5.382 1.540 -0.2246 -1.6246 0.9415 13224TIP3 OH296245 0.847 3.049 9.680 0.1214 -0.3160 0.2642 13224TIP3 H196246 0.893 3.133 9.680 -0.7535 0.4338 4.7253 13224TIP3 H296247 0.755 3.072 9.672 -0.0803 -0.8684 0.9271 13225TIP3 OH296248 10.866 6.612 10.967 0.2574 -0.8341 0.2463 13225TIP3 H196249 10.795 6.587 10.908 -0.3016 -0.0851 0.5846 13225TIP3 H296250 10.928 6.540 10.961 -0.1652 -1.1462 -0.6460 13226TIP3 OH296251 0.941 1.324 1.087 0.3002 -0.2171 -0.4120 13226TIP3 H196252 1.026 1.355 1.118 0.7133 -0.1237 -1.5875 13226TIP3 H296253 0.909 1.394 1.030 -1.4683 0.6142 1.4649 13227TIP3 OH296254 7.309 7.897 2.654 -0.1764 -0.1886 0.1030 13227TIP3 H196255 7.333 7.814 2.693 -0.8155 -0.2542 0.3798 13227TIP3 H296256 7.276 7.874 2.567 -1.5842 -0.3975 0.6528 13228TIP3 OH296257 7.992 9.501 11.987 0.1806 -0.2950 -0.1398 13228TIP3 H196258 8.063 9.561 11.964 0.1973 -0.0279 0.5883 13228TIP3 H296259 8.036 9.418 12.005 0.1376 -0.6074 -1.3643 13229TIP3 OH296260 7.963 3.369 0.203 -0.2628 0.3644 0.3532 13229TIP3 H196261 7.874 3.361 0.168 0.2477 -0.5831 -0.7779 13229TIP3 H296262 7.974 3.291 0.257 -1.3145 2.1631 3.4330 13230TIP3 OH296263 6.299 9.470 2.256 0.0604 0.2676 0.2101 13230TIP3 H196264 6.224 9.420 2.223 -0.8475 2.0447 -0.5308 13230TIP3 H296265 6.262 9.554 2.284 1.6473 0.8275 0.7181 13231TIP3 OH296266 9.852 5.927 1.793 0.3940 -0.0741 0.2179 13231TIP3 H196267 9.870 5.884 1.709 1.3318 -1.5966 1.1426 13231TIP3 H296268 9.757 5.936 1.796 0.3438 -0.1024 -0.9471 13232TIP3 OH296269 0.691 2.845 8.467 -0.4333 -0.2703 0.3429 13232TIP3 H196270 0.722 2.756 8.484 0.2151 -0.1916 -0.3575 13232TIP3 H296271 0.635 2.866 8.542 -1.0260 -1.4615 0.2587 13233TIP3 OH296272 3.555 9.792 0.190 -0.2014 -0.1922 0.3327 13233TIP3 H196273 3.608 9.840 0.126 -2.3019 1.0555 -0.5457 13233TIP3 H296274 3.584 9.701 0.180 1.5601 0.3858 -0.2992 13234TIP3 OH296275 1.876 1.479 9.802 -0.4932 0.5157 0.1706 13234TIP3 H196276 1.849 1.515 9.717 -1.7152 0.6050 0.5790 13234TIP3 H296277 1.801 1.429 9.832 -0.0637 0.4580 1.1942 13235TIP3 OH296278 1.112 4.290 0.575 0.4891 -0.0666 0.0251 13235TIP3 H196279 1.157 4.356 0.627 0.0543 -0.4141 0.8668 13235TIP3 H296280 1.044 4.255 0.633 -1.5678 1.1414 -1.5010 13236TIP3 OH296281 5.258 10.709 1.915 -0.2333 -0.0328 0.1674 13236TIP3 H196282 5.254 10.666 1.830 -1.0545 2.2531 -1.0136 13236TIP3 H296283 5.298 10.644 1.973 1.1680 -1.3301 -2.1390 13237TIP3 OH296284 9.304 4.084 4.142 -0.2660 -0.1785 -0.5323 13237TIP3 H196285 9.300 4.037 4.225 -0.5938 -0.2170 -0.5678 13237TIP3 H296286 9.386 4.132 4.146 0.4342 -1.3131 -0.8034 13238TIP3 OH296287 4.222 11.404 1.796 -0.1217 -0.2024 -0.3652 13238TIP3 H196288 4.205 11.353 1.717 -0.7105 0.8618 -0.9550 13238TIP3 H296289 4.179 11.488 1.780 0.4519 0.3296 0.7524 13239TIP3 OH296290 2.498 9.355 2.696 -0.4618 0.5555 -0.7303 13239TIP3 H196291 2.577 9.397 2.731 -1.3667 1.8226 -0.1102 13239TIP3 H296292 2.474 9.291 2.762 -0.9862 1.4814 0.0032 13240TIP3 OH296293 10.473 6.053 9.895 0.2119 -0.4171 0.6861 13240TIP3 H196294 10.550 6.088 9.851 -0.9536 2.5999 0.8059 13240TIP3 H296295 10.407 6.047 9.826 -0.5422 0.8250 1.2609 13241TIP3 OH296296 0.326 10.971 10.941 -0.2578 -0.0716 0.2276 13241TIP3 H196297 0.419 10.975 10.918 0.1400 -0.1155 1.6824 13241TIP3 H296298 0.297 10.885 10.911 -0.8341 1.2692 -3.5457 13242TIP3 OH296299 8.681 11.020 11.258 0.2447 0.0097 0.0725 13242TIP3 H196300 8.657 10.989 11.346 -1.0971 1.7146 0.3602 13242TIP3 H296301 8.603 11.065 11.226 0.9627 0.0746 -1.7069 13243TIP3 OH296302 11.668 4.598 12.811 -0.0743 -0.3614 0.1943 13243TIP3 H196303 11.651 4.579 12.903 3.5730 -0.1590 1.0698 13243TIP3 H296304 11.714 4.682 12.811 0.0778 -0.3797 -1.8226 13244TIP3 OH296305 11.800 6.555 10.787 0.6675 0.5881 0.7573 13244TIP3 H196306 11.723 6.601 10.753 -0.2280 -0.4780 1.3171 13244TIP3 H296307 11.773 6.464 10.793 1.6665 0.3517 1.8784 13245TIP3 OH296308 2.086 0.819 12.452 -0.5814 -0.6279 0.6702 13245TIP3 H196309 2.085 0.726 12.431 -0.2777 -0.4661 -0.0974 13245TIP3 H296310 2.040 0.826 12.535 -1.9021 -1.2942 0.0212 13246TIP3 OH296311 0.163 7.303 11.961 -0.7287 -0.1651 -0.3045 13246TIP3 H196312 0.189 7.222 11.919 -0.3131 0.2293 -0.8266 13246TIP3 H296313 0.184 7.371 11.897 -1.4795 0.3170 -0.0544 13247TIP3 OH296314 7.283 7.957 4.967 -0.1366 0.2423 0.0325 13247TIP3 H196315 7.300 8.050 4.950 1.1437 0.1010 0.4318 13247TIP3 H296316 7.188 7.950 4.965 -0.2452 1.1943 -2.0002 13248TIP3 OH296317 8.068 6.530 12.588 0.3652 -0.1432 0.3142 13248TIP3 H196318 8.155 6.513 12.553 -0.5117 0.7387 -2.5028 13248TIP3 H296319 8.083 6.588 12.663 2.1645 0.1120 -0.2069 13249TIP3 OH296320 11.530 0.791 12.886 0.4486 -0.5511 0.2109 13249TIP3 H196321 11.601 0.768 12.826 -0.9953 0.7335 -2.1385 13249TIP3 H296322 11.468 0.719 12.877 0.5498 -0.7161 0.7772 13250TIP3 OH296323 5.903 10.034 11.097 0.2933 -0.3439 0.2419 13250TIP3 H196324 5.893 10.116 11.050 0.7287 -0.2607 0.2838 13250TIP3 H296325 5.873 10.052 11.185 -1.6602 -0.8188 -0.2737 13251TIP3 OH296326 6.129 7.889 8.858 0.3298 0.0466 -0.0699 13251TIP3 H196327 6.173 7.862 8.778 0.5716 0.7006 -0.1686 13251TIP3 H296328 6.058 7.826 8.870 1.2354 -0.9856 0.0550 13252TIP3 OH296329 6.533 11.456 10.023 0.2494 -0.0256 -0.7240 13252TIP3 H196330 6.467 11.504 10.074 -0.0323 -1.0417 -0.1119 13252TIP3 H296331 6.494 11.449 9.935 0.5408 1.3365 -0.9823 13253TIP3 OH296332 1.962 9.614 0.093 0.0342 0.1603 0.0695 13253TIP3 H196333 1.875 9.609 0.053 0.1543 0.4230 -0.2277 13253TIP3 H296334 2.023 9.591 0.023 0.3005 1.4446 -0.1409 13254TIP3 OH296335 8.810 1.648 11.711 0.3479 -0.4984 0.0228 13254TIP3 H196336 8.846 1.580 11.655 -1.0124 -0.9338 -0.3463 13254TIP3 H296337 8.773 1.713 11.651 0.7885 0.1106 0.3890 13255TIP3 OH296338 10.731 10.848 12.463 -0.6485 0.5528 0.0437 13255TIP3 H196339 10.725 10.930 12.413 1.2541 0.9946 0.4474 13255TIP3 H296340 10.807 10.804 12.426 1.3176 1.2295 2.9072 13256TIP3 OH296341 7.525 6.644 9.943 0.1973 0.7716 -0.8179 13256TIP3 H196342 7.466 6.707 9.984 0.1652 0.6187 -0.6266 13256TIP3 H296343 7.502 6.646 9.850 -0.6737 0.1266 -0.6306 13257TIP3 OH296344 6.622 1.078 12.625 -0.1628 0.0324 0.1430 13257TIP3 H196345 6.686 1.122 12.681 -0.0465 1.1492 -0.8310 13257TIP3 H296346 6.541 1.079 12.675 -0.1904 1.4916 0.1035 13258TIP3 OH296347 6.334 1.475 3.229 -0.0294 0.3044 0.8029 13258TIP3 H196348 6.379 1.554 3.259 2.0180 0.0408 -1.2967 13258TIP3 H296349 6.351 1.411 3.298 1.9725 0.5355 0.5783 13259TIP3 OH296350 2.282 11.667 12.660 0.6220 0.0471 -0.7083 13259TIP3 H196351 2.350 11.726 12.690 -0.4616 -0.5131 3.4035 13259TIP3 H296352 2.252 11.622 12.739 -3.2926 -1.0202 -2.5401 13260TIP3 OH296353 1.886 11.225 9.775 0.1245 0.6375 -0.5930 13260TIP3 H196354 1.929 11.220 9.689 -0.1349 0.7855 -0.7314 13260TIP3 H296355 1.813 11.285 9.762 -1.6255 -1.4306 -1.0180 13261TIP3 OH296356 8.784 0.624 2.141 -0.2992 -0.0791 0.4907 13261TIP3 H196357 8.852 0.673 2.096 -1.3587 2.6098 1.6184 13261TIP3 H296358 8.703 0.646 2.095 -1.0305 0.6796 2.0361 13262TIP3 OH296359 2.720 0.779 3.287 -0.1980 0.5669 0.0334 13262TIP3 H196360 2.676 0.745 3.366 -1.1104 1.2738 -0.1530 13262TIP3 H296361 2.811 0.753 3.298 -0.3309 0.5237 1.2642 13263TIP3 OH296362 9.867 6.983 2.908 -0.1169 0.1108 0.9751 13263TIP3 H196363 9.858 6.909 2.969 -0.0541 -1.1319 -0.4623 13263TIP3 H296364 9.791 6.976 2.851 0.9894 -0.1551 -0.5150 13264TIP3 OH296365 0.639 10.051 1.141 -0.0148 0.7003 0.4032 13264TIP3 H196366 0.698 10.123 1.118 1.8907 -1.6353 -2.8667 13264TIP3 H296367 0.691 9.994 1.197 -0.8496 0.8685 1.3785 13265TIP3 OH296368 8.995 3.586 1.948 -0.0140 -0.1124 -0.4166 13265TIP3 H196369 9.013 3.679 1.940 1.2437 -0.4569 -2.3487 13265TIP3 H296370 8.900 3.580 1.955 -0.0257 1.3491 1.1548 13266TIP3 OH296371 1.921 2.397 1.902 0.7343 -0.7504 -0.3286 13266TIP3 H196372 1.888 2.484 1.923 -0.3839 -0.9766 -1.0529 13266TIP3 H296373 1.861 2.364 1.836 2.1274 -1.4046 -1.3284 13267TIP3 OH296374 5.220 5.397 11.818 -0.3265 -0.4122 0.2826 13267TIP3 H196375 5.181 5.475 11.858 0.0075 -0.4826 0.7512 13267TIP3 H296376 5.238 5.423 11.728 -0.2303 0.0564 0.4338 13268TIP3 OH296377 7.240 8.770 0.710 0.6673 0.2265 -0.1365 13268TIP3 H196378 7.224 8.757 0.803 0.1597 2.2345 0.1048 13268TIP3 H296379 7.322 8.723 0.693 0.9311 0.0768 1.3840 13269TIP3 OH296380 11.571 11.402 11.669 -0.1926 -0.5470 0.1783 13269TIP3 H196381 11.640 11.425 11.607 -0.6971 -0.4242 -0.3516 13269TIP3 H296382 11.494 11.386 11.614 -0.5787 -0.7063 0.7549 13270TIP3 OH296383 10.595 7.978 10.796 0.3486 -0.0259 0.1750 13270TIP3 H196384 10.621 7.886 10.800 -1.5843 -0.5891 0.6602 13270TIP3 H296385 10.602 8.009 10.887 -0.6707 -0.2013 0.3224 13271TIP3 OH296386 0.075 4.253 1.290 -0.6429 0.3125 0.2620 13271TIP3 H196387 0.018 4.241 1.365 -0.1756 -2.4640 0.2738 13271TIP3 H296388 0.153 4.297 1.325 -0.6747 -0.4300 1.3142 13272TIP3 OH296389 10.214 11.734 12.407 0.7575 -0.4893 -0.3952 13272TIP3 H196390 10.139 11.700 12.358 -0.8892 0.9931 0.9504 13272TIP3 H296391 10.289 11.720 12.349 -0.5908 -1.7097 -1.9463 13273TIP3 OH296392 1.644 7.758 8.999 0.0611 -0.1635 0.1058 13273TIP3 H196393 1.583 7.753 9.072 -0.8029 -0.2138 -0.6145 13273TIP3 H296394 1.607 7.825 8.941 0.6460 -0.2502 -0.3778 13274TIP3 OH296395 10.090 8.554 8.681 -0.6302 -0.0103 0.5593 13274TIP3 H196396 10.066 8.555 8.774 1.0797 2.0460 1.0468 13274TIP3 H296397 10.013 8.517 8.637 -2.6441 1.6366 2.4758 13275TIP3 OH296398 8.333 11.788 2.828 0.7115 -0.7619 0.5597 13275TIP3 H196399 8.411 11.733 2.819 0.9326 -0.2658 -1.0078 13275TIP3 H296400 8.311 11.811 2.738 -0.4747 0.1857 1.0740 13276TIP3 OH296401 2.596 5.293 11.256 0.2210 -0.1541 0.3797 13276TIP3 H196402 2.597 5.373 11.203 -1.3158 -1.4538 -1.7821 13276TIP3 H296403 2.533 5.311 11.325 1.2131 1.0924 0.9946 13277TIP3 OH296404 7.417 8.511 0.457 0.5223 0.6375 -0.1616 13277TIP3 H196405 7.477 8.437 0.461 0.4041 0.5444 -0.1191 13277TIP3 H296406 7.466 8.583 0.497 0.8299 0.7130 -0.6608 13278TIP3 OH296407 11.332 10.336 1.459 -0.1525 0.2749 -0.2943 13278TIP3 H196408 11.336 10.432 1.461 0.0808 0.2573 0.1130 13278TIP3 H296409 11.424 10.308 1.453 0.2035 -0.0053 3.5781 13279TIP3 OH296410 8.842 5.897 9.113 -0.1235 0.6538 -0.6931 13279TIP3 H196411 8.824 5.821 9.058 -1.0635 0.1353 0.3017 13279TIP3 H296412 8.919 5.871 9.165 -2.3689 -1.0582 2.0867 13280TIP3 OH296413 9.086 10.045 3.287 0.3153 0.0077 0.3605 13280TIP3 H196414 9.049 10.031 3.200 -1.1979 -1.0071 1.1081 13280TIP3 H296415 9.165 9.992 3.288 -0.2041 -0.7981 -0.0718 13281TIP3 OH296416 3.071 1.733 1.336 -0.1945 0.7399 0.2197 13281TIP3 H196417 3.050 1.767 1.249 0.8979 1.1492 0.0993 13281TIP3 H296418 3.122 1.654 1.319 -1.6796 -0.3324 0.5063 13282TIP3 OH296419 0.642 10.232 11.555 -0.6227 -0.8839 -0.7327 13282TIP3 H196420 0.671 10.295 11.621 -1.7713 -1.2498 0.1567 13282TIP3 H296421 0.721 10.180 11.536 -0.3331 -0.9642 0.5806 13283TIP3 OH296422 3.097 8.409 12.942 -0.4469 0.8042 -0.0107 13283TIP3 H196423 3.129 8.464 12.871 -0.1010 1.5782 0.7208 13283TIP3 H296424 3.092 8.321 12.905 -1.4532 1.3933 -1.3442 13284TIP3 OH296425 5.113 3.252 9.855 1.0232 0.3065 0.3841 13284TIP3 H196426 5.087 3.343 9.840 1.9650 0.7796 1.5063 13284TIP3 H296427 5.148 3.251 9.944 -0.1378 -1.4323 0.8645 13285TIP3 OH296428 1.488 1.573 10.235 -0.0265 -0.5033 0.0140 13285TIP3 H196429 1.463 1.621 10.313 0.4066 -2.7171 1.6001 13285TIP3 H296430 1.508 1.641 10.170 -2.2279 1.3641 1.1772 13286TIP3 OH296431 5.782 2.095 12.286 -0.1465 -0.6799 -0.0264 13286TIP3 H196432 5.804 2.113 12.195 -1.3602 -2.9349 -0.8548 13286TIP3 H296433 5.698 2.138 12.299 -0.4424 -1.1525 -0.3130 13287TIP3 OH296434 3.623 5.255 1.191 -0.2631 -0.1185 0.2689 13287TIP3 H196435 3.572 5.185 1.233 0.7112 0.0444 1.7969 13287TIP3 H296436 3.706 5.213 1.168 0.1506 0.4135 0.7770 13288TIP3 OH296437 0.674 4.993 0.635 -0.5077 -0.1568 0.2739 13288TIP3 H196438 0.685 5.012 0.728 -0.4612 1.4362 -0.0284 13288TIP3 H296439 0.614 4.918 0.633 -0.4206 -0.2856 1.5788 13289TIP3 OH296440 5.604 6.169 3.977 0.5192 0.2086 0.1208 13289TIP3 H196441 5.586 6.152 4.070 0.8886 0.2591 0.2027 13289TIP3 H296442 5.584 6.262 3.966 2.5813 0.7721 0.6784 13290TIP3 OH296443 1.426 5.475 10.520 0.0062 -0.3591 0.1565 13290TIP3 H196444 1.521 5.482 10.516 -0.1117 0.9566 -1.8666 13290TIP3 H296445 1.398 5.557 10.561 -0.3534 0.6213 -1.9639 13291TIP3 OH296446 10.345 11.271 0.759 -0.0953 0.4133 0.3740 13291TIP3 H196447 10.307 11.331 0.696 0.0545 1.3012 1.0975 13291TIP3 H296448 10.313 11.301 0.844 -0.3009 -0.7539 0.7353 13292TIP3 OH296449 6.896 4.623 5.102 -0.1567 0.1162 -0.1309 13292TIP3 H196450 6.844 4.548 5.131 -0.0474 0.2651 0.4635 13292TIP3 H296451 6.831 4.685 5.068 -0.0878 -1.1284 -2.7058 13293TIP3 OH296452 3.762 7.722 0.761 -0.2270 -0.3716 0.2139 13293TIP3 H196453 3.736 7.733 0.670 0.0223 0.0037 0.1869 13293TIP3 H296454 3.857 7.733 0.760 -0.3076 0.4058 0.6330 13294TIP3 OH296455 7.228 0.437 12.405 0.2441 -0.0294 0.3051 13294TIP3 H196456 7.260 0.493 12.334 0.2911 1.2076 1.2700 13294TIP3 H296457 7.278 0.464 12.482 0.8399 -1.9510 0.6703 13295TIP3 OH296458 1.759 8.675 9.123 0.1825 0.1944 -0.6801 13295TIP3 H196459 1.728 8.622 9.196 -0.0782 1.0207 -0.1741 13295TIP3 H296460 1.838 8.631 9.093 0.3240 -0.1225 0.1367 13296TIP3 OH296461 7.016 4.169 12.342 -0.9844 -0.7271 -0.2475 13296TIP3 H196462 7.051 4.257 12.353 2.3006 -1.9709 0.2834 13296TIP3 H296463 7.023 4.152 12.248 -1.1937 -0.6070 -0.2859 13297TIP3 OH296464 2.065 7.278 8.683 -0.6934 0.3105 -0.6261 13297TIP3 H196465 1.989 7.255 8.630 0.8900 -0.3338 -2.7807 13297TIP3 H296466 2.079 7.371 8.664 -1.1908 0.5464 0.1316 13298TIP3 OH296467 9.992 8.294 1.181 -0.6183 -0.3354 -0.1192 13298TIP3 H196468 9.949 8.237 1.117 1.2398 -1.5471 -0.3474 13298TIP3 H296469 9.969 8.257 1.266 -0.5696 -0.5648 -0.2070 13299TIP3 OH296470 7.769 9.592 9.613 0.0633 -0.0162 -0.2901 13299TIP3 H196471 7.767 9.642 9.532 0.1971 0.7167 0.1534 13299TIP3 H296472 7.862 9.593 9.639 0.1396 -0.8693 -0.5080 13300TIP3 OH296473 4.823 6.528 2.819 -0.3372 -0.4524 0.4967 13300TIP3 H196474 4.832 6.583 2.898 -1.9091 0.7464 -0.1131 13300TIP3 H296475 4.729 6.524 2.803 -0.1876 -2.5584 -0.0712 13301TIP3 OH296476 11.561 1.369 3.854 0.9413 0.0753 0.0945 13301TIP3 H196477 11.566 1.340 3.763 0.1669 1.0110 -0.2800 13301TIP3 H296478 11.491 1.316 3.893 1.0162 -0.0669 0.0326 13302TIP3 OH296479 0.916 8.310 11.572 0.3304 0.1715 -0.0752 13302TIP3 H196480 0.830 8.322 11.531 0.7361 0.0872 -0.9741 13302TIP3 H296481 0.959 8.395 11.563 0.3312 0.2289 0.4186 13303TIP3 OH296482 0.715 6.156 3.040 -0.2943 0.0191 -0.7186 13303TIP3 H196483 0.633 6.161 2.991 -0.9318 -1.5712 0.1314 13303TIP3 H296484 0.729 6.063 3.054 0.8100 0.3493 0.5822 13304TIP3 OH296485 4.086 10.905 8.956 0.0652 -0.5614 0.2868 13304TIP3 H196486 4.078 10.811 8.940 -2.4201 -0.4158 0.3734 13304TIP3 H296487 4.048 10.918 9.043 -1.5513 0.7514 -0.5563 13305TIP3 OH296488 7.600 10.203 3.109 0.2586 -0.0772 0.6164 13305TIP3 H196489 7.598 10.159 3.024 1.3440 -0.2815 0.6885 13305TIP3 H296490 7.510 10.196 3.141 0.0627 -0.8864 -0.0664 13306TIP3 OH296491 1.211 2.173 0.190 0.2617 -0.3818 0.1476 13306TIP3 H196492 1.277 2.165 0.258 2.1996 0.0531 -1.5680 13306TIP3 H296493 1.235 2.107 0.125 -0.7759 0.0202 -0.6819 13307TIP3 OH296494 0.301 6.301 2.723 0.3406 -0.0604 -0.4858 13307TIP3 H196495 0.218 6.263 2.753 1.0591 -0.1057 1.5968 13307TIP3 H296496 0.294 6.394 2.744 0.2466 0.2409 -1.7356 13308TIP3 OH296497 8.703 8.773 3.834 -0.4491 0.0454 -0.0862 13308TIP3 H196498 8.738 8.730 3.756 -0.6144 2.1628 -1.4196 13308TIP3 H296499 8.749 8.732 3.907 2.0294 0.0894 -1.4995 13309TIP3 OH296500 11.527 5.509 8.295 0.0674 0.3155 -0.3856 13309TIP3 H196501 11.532 5.496 8.200 2.4262 -1.3194 -0.1353 13309TIP3 H296502 11.608 5.555 8.317 0.7554 -1.4341 1.0349 13310TIP3 OH296503 1.579 4.030 10.782 0.9188 -0.1994 0.0218 13310TIP3 H196504 1.664 4.007 10.818 0.4564 0.0875 1.3519 13310TIP3 H296505 1.585 4.123 10.763 0.8844 -0.1647 0.1794 13311TIP3 OH296506 4.654 6.627 11.292 0.2006 0.0163 0.3570 13311TIP3 H196507 4.596 6.552 11.277 -1.1602 0.6951 1.9448 13311TIP3 H296508 4.733 6.589 11.330 1.0865 -0.9760 -2.2445 13312TIP3 OH296509 2.620 0.806 4.530 0.0111 0.0664 0.9874 13312TIP3 H196510 2.551 0.827 4.593 -0.4802 0.8864 0.1823 13312TIP3 H296511 2.576 0.754 4.462 0.6351 -1.2191 1.5273 13313TIP3 OH296512 5.469 2.984 10.719 0.0949 -0.6724 0.0425 13313TIP3 H196513 5.532 3.035 10.669 -2.2557 1.5212 -0.9294 13313TIP3 H296514 5.453 2.906 10.667 0.0958 0.0073 -0.9930 13314TIP3 OH296515 7.081 6.398 3.383 0.1667 0.1894 -0.4746 13314TIP3 H196516 7.172 6.386 3.357 -0.2414 -0.7262 -1.5870 13314TIP3 H296517 7.049 6.309 3.396 -0.4109 0.5294 0.5090 13315TIP3 OH296518 3.745 4.628 4.699 -0.1387 0.1934 -0.8638 13315TIP3 H196519 3.706 4.585 4.623 0.3870 -1.0201 -0.4702 13315TIP3 H296520 3.838 4.635 4.679 0.1982 -1.1803 0.1191 13316TIP3 OH296521 8.139 2.707 8.664 -0.3058 -0.6256 -0.1724 13316TIP3 H196522 8.203 2.673 8.726 1.4220 -3.0445 -2.9684 13316TIP3 H296523 8.061 2.652 8.676 0.2809 -1.5665 -0.5783 13317TIP3 OH296524 10.378 2.935 11.124 0.7695 -0.3359 0.2725 13317TIP3 H196525 10.326 2.957 11.047 2.0061 1.0955 -0.1944 13317TIP3 H296526 10.359 3.005 11.186 3.3119 1.1464 -0.5090 13318TIP3 OH296527 6.174 2.375 10.371 0.0228 -0.1962 0.7205 13318TIP3 H196528 6.171 2.439 10.300 0.5350 0.3856 1.2131 13318TIP3 H296529 6.082 2.358 10.392 -0.2000 -1.4318 -0.9983 13319TIP3 OH296530 3.796 8.561 12.119 0.1590 -0.7261 0.0043 13319TIP3 H196531 3.876 8.613 12.109 0.6687 -1.2419 1.1921 13319TIP3 H296532 3.823 8.471 12.100 -0.5404 -0.6753 -1.2745 13320TIP3 OH296533 4.649 5.299 11.731 -0.1884 -0.3496 -0.4893 13320TIP3 H196534 4.588 5.373 11.733 -0.7978 -0.6979 -2.8140 13320TIP3 H296535 4.604 5.229 11.780 0.5464 0.8472 2.0281 13321TIP3 OH296536 2.890 5.719 3.809 -0.1017 0.2311 0.2372 13321TIP3 H196537 2.898 5.806 3.848 0.1208 0.1462 0.3819 13321TIP3 H296538 2.806 5.721 3.763 0.5380 0.9966 -0.9640 13322TIP3 OH296539 3.232 3.244 3.291 0.4567 0.2003 -0.1476 13322TIP3 H196540 3.142 3.276 3.283 0.3875 0.5351 1.5452 13322TIP3 H296541 3.231 3.191 3.371 1.6465 -0.2293 -0.4087 13323TIP3 OH296542 6.162 3.145 10.140 -0.1405 -0.1229 -0.3433 13323TIP3 H196543 6.230 3.138 10.073 -0.4906 0.2469 -0.7383 13323TIP3 H296544 6.152 3.055 10.173 -0.3826 -0.4117 -1.1897 13324TIP3 OH296545 11.740 0.997 10.263 0.4671 -0.2061 -0.8318 13324TIP3 H196546 11.757 1.060 10.333 0.1799 -0.6170 -0.3897 13324TIP3 H296547 11.820 0.998 10.211 0.8489 -0.2092 -0.2531 13325TIP3 OH296548 3.883 2.871 10.161 0.2484 0.0489 0.5874 13325TIP3 H196549 3.877 2.873 10.065 1.5405 -2.1659 0.3999 13325TIP3 H296550 3.797 2.838 10.189 -0.7238 2.2109 0.3597 13326TIP3 OH296551 11.677 7.119 9.995 0.2122 0.0292 -0.3866 13326TIP3 H196552 11.584 7.125 10.016 0.0687 -2.7729 0.2231 13326TIP3 H296553 11.685 7.038 9.944 2.2015 0.6782 -1.2294 13327TIP3 OH296554 1.883 6.832 1.902 0.1400 -0.6279 -0.6120 13327TIP3 H196555 1.866 6.789 1.818 -1.2504 0.9134 -1.1635 13327TIP3 H296556 1.810 6.806 1.958 1.4110 -2.2174 0.4236 13328TIP3 OH296557 1.039 3.441 1.774 -0.1927 -0.5068 0.4427 13328TIP3 H196558 0.993 3.504 1.719 1.6685 0.1159 -0.4786 13328TIP3 H296559 0.998 3.357 1.753 -1.2155 0.0731 0.0447 13329TIP3 OH296560 2.688 0.504 5.050 0.3316 0.0929 -0.1208 13329TIP3 H196561 2.615 0.544 5.004 0.5468 -0.0125 -0.5586 13329TIP3 H296562 2.745 0.577 5.073 0.5506 0.0825 -0.6093 13330TIP3 OH296563 5.233 9.774 3.819 -0.0382 -0.6503 0.1906 13330TIP3 H196564 5.144 9.738 3.821 -1.6221 2.7592 -0.3929 13330TIP3 H296565 5.278 9.723 3.752 -2.6277 -0.4721 -1.8484 13331TIP3 OH296566 3.127 3.734 2.324 -0.1223 0.1913 0.3132 13331TIP3 H196567 3.120 3.666 2.392 -0.3328 -0.8725 -0.7322 13331TIP3 H296568 3.044 3.728 2.276 -0.1313 1.1935 0.1923 13332TIP3 OH296569 10.024 2.332 9.797 -0.0377 -0.3753 -0.4303 13332TIP3 H196570 10.074 2.298 9.872 1.5282 -1.1376 -1.7548 13332TIP3 H296571 9.978 2.256 9.763 -0.2286 -0.1641 -0.6466 13333TIP3 OH296572 9.033 3.986 10.153 -0.0472 0.7277 -0.3543 13333TIP3 H196573 9.047 4.079 10.133 -0.9364 1.3897 1.8438 13333TIP3 H296574 9.033 3.981 10.249 0.2369 -1.6022 -0.4118 13334TIP3 OH296575 4.950 10.868 2.524 -0.0517 0.6360 -0.1718 13334TIP3 H196576 4.901 10.859 2.442 1.2605 0.3338 -0.9499 13334TIP3 H296577 5.013 10.937 2.505 1.1233 -0.3352 0.1446 13335TIP3 OH296578 1.571 5.109 9.002 0.1609 -0.3410 -0.0722 13335TIP3 H196579 1.548 5.026 8.962 -0.9982 0.3200 -0.8269 13335TIP3 H296580 1.610 5.160 8.931 0.6380 -0.1492 0.3233 13336TIP3 OH296581 5.072 6.226 11.140 -0.1606 0.1349 -0.1598 13336TIP3 H196582 5.065 6.284 11.215 2.0458 -0.0231 0.2085 13336TIP3 H296583 5.127 6.272 11.077 1.9708 -1.6406 0.2991 13337TIP3 OH296584 10.816 0.233 3.400 -0.0709 -0.1507 0.1825 13337TIP3 H196585 10.750 0.275 3.346 -0.0734 0.7746 0.8959 13337TIP3 H296586 10.766 0.186 3.467 -0.0150 0.0024 0.3292 13338TIP3 OH296587 5.653 3.676 2.453 0.0835 0.7639 0.0953 13338TIP3 H196588 5.738 3.650 2.417 -0.1214 -0.5655 0.5224 13338TIP3 H296589 5.602 3.702 2.377 0.9052 1.7427 -0.1560 13339TIP3 OH296590 7.021 9.404 1.527 -0.1075 0.4109 -0.8293 13339TIP3 H196591 6.988 9.489 1.497 -2.8194 0.2859 1.3816 13339TIP3 H296592 6.955 9.341 1.499 -0.2814 -0.3370 1.1455 13340TIP3 OH296593 3.368 10.834 3.490 -0.3846 0.3465 -0.0820 13340TIP3 H196594 3.393 10.787 3.570 -0.3012 1.1268 0.3530 13340TIP3 H296595 3.284 10.796 3.466 -0.7404 0.5690 0.7640 13341TIP3 OH296596 3.952 3.096 9.660 0.0913 0.6864 0.1572 13341TIP3 H196597 3.904 3.130 9.584 2.0374 1.1862 -0.9040 13341TIP3 H296598 4.042 3.127 9.648 0.5606 0.3817 2.4443 13342TIP3 OH296599 8.525 6.802 13.151 -0.1888 -0.1191 0.0297 13342TIP3 H196600 8.548 6.742 13.222 0.5307 0.1677 0.0426 13342TIP3 H296601 8.430 6.793 13.143 -0.5290 1.0103 2.1031 13343TIP3 OH296602 2.357 9.539 0.372 -0.5449 -0.2301 -0.6266 13343TIP3 H196603 2.410 9.488 0.309 -1.3578 -0.1310 -1.4055 13343TIP3 H296604 2.267 9.520 0.347 -0.8655 0.9852 -0.4225 13344TIP3 OH296605 4.048 4.957 10.516 0.2691 0.1531 1.0060 13344TIP3 H196606 4.091 4.872 10.527 0.6255 0.0381 -0.8305 13344TIP3 H296607 3.968 4.951 10.568 0.7639 -0.9482 1.6749 13345TIP3 OH296608 11.195 4.470 10.859 -0.4272 0.1899 0.2281 13345TIP3 H196609 11.269 4.488 10.917 -0.4028 0.9020 -0.0144 13345TIP3 H296610 11.119 4.506 10.904 -0.6376 -0.5380 0.4754 13346TIP3 OH296611 6.867 4.565 12.385 0.1497 0.0540 0.3223 13346TIP3 H196612 6.807 4.490 12.385 0.6711 -0.3787 0.1375 13346TIP3 H296613 6.946 4.531 12.343 0.4868 0.6401 0.4743 13347TIP3 OH296614 6.385 5.399 10.349 -0.0481 0.5329 0.0568 13347TIP3 H196615 6.438 5.464 10.395 1.6801 0.9644 -2.3430 13347TIP3 H296616 6.397 5.319 10.400 2.1793 0.8670 0.1948 13348TIP3 OH296617 7.687 8.946 2.445 -0.0782 -0.3135 -0.4524 13348TIP3 H196618 7.630 8.957 2.369 -1.4747 -2.2375 0.2234 13348TIP3 H296619 7.753 9.015 2.436 -1.9039 1.3851 -1.8203 13349TIP3 OH296620 8.741 0.584 0.049 0.2930 -0.5889 0.2518 13349TIP3 H196621 8.701 0.566 -0.036 0.2614 -0.0862 0.1599 13349TIP3 H296622 8.766 0.676 0.046 1.2496 -0.8262 0.3910 13350TIP3 OH296623 7.631 6.327 3.808 0.0624 -0.2878 -0.2536 13350TIP3 H196624 7.712 6.380 3.810 -0.5174 0.6864 -1.2759 13350TIP3 H296625 7.631 6.287 3.721 -1.7309 1.7040 -1.2681 13351TIP3 OH296626 11.116 8.270 11.445 0.1304 0.0962 0.0917 13351TIP3 H196627 11.034 8.320 11.439 -1.0748 -1.8647 -0.8276 13351TIP3 H296628 11.165 8.295 11.366 -0.5442 -0.2671 -0.4572 13352TIP3 OH296629 1.608 0.665 12.792 0.6019 -0.2847 0.3778 13352TIP3 H196630 1.641 0.755 12.789 -1.6487 0.7993 3.4298 13352TIP3 H296631 1.655 0.625 12.866 -0.0866 -0.8669 0.5073 13353TIP3 OH296632 0.394 6.828 12.061 -0.3885 -0.3917 0.0445 13353TIP3 H196633 0.302 6.807 12.079 -0.1975 -1.7807 -0.4733 13353TIP3 H296634 0.391 6.882 11.982 -0.7606 -0.4599 0.0094 13354TIP3 OH296635 0.819 1.885 11.852 0.3363 0.3584 0.0373 13354TIP3 H196636 0.734 1.867 11.811 -0.8322 2.5429 1.2877 13354TIP3 H296637 0.814 1.843 11.938 0.3027 0.9134 0.3112 13355TIP3 OH296638 1.155 9.979 1.447 -0.2522 0.6175 -0.0687 13355TIP3 H196639 1.194 9.945 1.366 -0.4155 -0.8694 0.4464 13355TIP3 H296640 1.095 10.048 1.418 -0.5683 -0.1271 -1.2438 13356TIP3 OH296641 6.338 11.599 11.692 -0.2298 0.1547 0.2142 13356TIP3 H196642 6.252 11.556 11.696 -0.5011 0.5176 -1.2827 13356TIP3 H296643 6.324 11.685 11.731 -0.2250 -0.2475 1.1349 13357TIP3 OH296644 6.162 9.886 4.251 0.0901 -0.1997 0.0128 13357TIP3 H196645 6.163 9.826 4.176 0.8831 0.8646 -0.8727 13357TIP3 H296646 6.076 9.928 4.248 -0.2676 -0.8928 0.3257 13358TIP3 OH296647 0.148 7.068 11.118 -0.3567 -0.6801 -0.2715 13358TIP3 H196648 0.058 7.060 11.085 -0.2197 -0.8521 -0.6138 13358TIP3 H296649 0.138 7.081 11.212 -0.7156 -1.8980 -0.1202 13359TIP3 OH296650 4.727 7.619 9.541 -0.1250 -0.0690 -0.2450 13359TIP3 H196651 4.651 7.657 9.497 0.5905 -0.5099 -1.9251 13359TIP3 H296652 4.738 7.674 9.619 -1.9317 0.2191 -0.1289 13360TIP3 OH296653 5.352 6.941 12.584 0.3690 -0.4667 0.3704 13360TIP3 H196654 5.375 6.851 12.609 -0.6724 -0.7094 0.5241 13360TIP3 H296655 5.333 6.936 12.491 0.4584 -0.3765 0.3478 13361TIP3 OH296656 6.922 3.549 4.195 -0.0842 -0.4199 0.1389 13361TIP3 H196657 6.931 3.478 4.132 1.0789 -2.2266 2.1847 13361TIP3 H296658 6.995 3.536 4.256 -0.8904 1.4720 1.6236 13362TIP3 OH296659 6.158 0.958 9.664 0.3370 0.1355 0.3739 13362TIP3 H196660 6.159 1.028 9.598 -3.0540 -0.4477 -0.4748 13362TIP3 H296661 6.105 0.993 9.736 -2.0934 -1.6770 -0.3897 13363TIP3 OH296662 11.208 5.628 10.319 -0.0033 -0.0903 -0.0801 13363TIP3 H196663 11.167 5.552 10.360 -0.7820 -0.3516 -1.2927 13363TIP3 H296664 11.302 5.611 10.324 -0.1712 -1.1188 -0.2992 13364TIP3 OH296665 11.267 9.214 12.816 -0.8814 0.1476 0.0252 13364TIP3 H196666 11.289 9.155 12.888 1.4852 1.7704 0.7394 13364TIP3 H296667 11.284 9.162 12.737 1.2613 -0.1827 0.6279 13365TIP3 OH296668 2.244 5.737 3.185 0.5691 -0.1643 -0.0362 13365TIP3 H196669 2.194 5.661 3.156 -1.2703 1.4893 -1.4215 13365TIP3 H296670 2.255 5.722 3.279 0.0766 -2.0233 -0.2176 13366TIP3 OH296671 7.735 10.573 1.164 0.1803 -0.1586 -0.2485 13366TIP3 H196672 7.714 10.535 1.249 -3.0560 -0.1768 -0.9381 13366TIP3 H296673 7.793 10.509 1.123 -0.0055 -1.2332 1.0973 13367TIP3 OH296674 1.589 10.171 8.671 0.2379 -0.1898 0.9590 13367TIP3 H196675 1.609 10.244 8.612 0.6004 -1.5223 -0.6450 13367TIP3 H296676 1.494 10.165 8.671 0.2565 -0.6053 -0.0626 13368TIP3 OH296677 9.553 0.541 1.059 -0.2875 -0.3093 -0.1652 13368TIP3 H196678 9.530 0.459 1.102 -0.6169 -0.9498 -1.5261 13368TIP3 H296679 9.501 0.608 1.105 0.1046 -0.8246 1.0491 13369TIP3 OH296680 2.099 8.425 8.358 -0.0880 -0.1732 0.0154 13369TIP3 H196681 2.118 8.412 8.265 1.0444 1.9198 -0.0975 13369TIP3 H296682 2.184 8.442 8.398 -0.8031 1.2163 1.0157 13370TIP3 OH296683 6.902 5.208 0.632 0.2417 -0.1695 0.2001 13370TIP3 H196684 6.950 5.125 0.633 2.0805 0.8337 -0.6805 13370TIP3 H296685 6.878 5.222 0.724 -0.7209 -1.9831 0.2654 13371TIP3 OH296686 4.991 7.943 12.111 -0.4775 -0.1459 -0.2230 13371TIP3 H196687 5.004 8.035 12.088 0.2736 0.3301 1.9056 13371TIP3 H296688 4.899 7.938 12.139 -1.2961 -0.6580 -2.7590 13372TIP3 OH296689 1.121 0.901 1.268 -0.2690 -0.1707 0.0703 13372TIP3 H196690 1.095 0.869 1.354 0.7501 0.4466 0.6268 13372TIP3 H296691 1.142 0.822 1.218 -0.0096 -0.4964 0.6813 13373TIP3 OH296692 9.138 2.590 3.272 0.2505 0.7015 -0.5746 13373TIP3 H196693 9.233 2.583 3.279 0.0555 -0.6207 1.6570 13373TIP3 H296694 9.118 2.677 3.307 0.3989 -0.8108 3.8701 13374TIP3 OH296695 0.185 5.682 3.885 0.1977 0.3199 0.5824 13374TIP3 H196696 0.236 5.608 3.915 -0.7643 -1.0086 -0.9197 13374TIP3 H296697 0.194 5.748 3.955 0.3634 -1.5091 2.3742 13375TIP3 OH296698 6.400 8.081 1.730 -0.1285 0.2300 0.2404 13375TIP3 H196699 6.424 8.079 1.822 -0.2486 -1.3764 0.2642 13375TIP3 H296700 6.334 8.012 1.721 -1.5833 1.6942 -0.6659 13376TIP3 OH296701 11.570 9.486 9.296 -0.2077 -0.1743 0.1854 13376TIP3 H196702 11.602 9.439 9.219 -0.1661 -2.0939 1.3093 13376TIP3 H296703 11.575 9.422 9.367 -3.8580 0.2428 1.0240 13377TIP3 OH296704 6.471 8.154 11.481 -0.4252 0.1895 0.0150 13377TIP3 H196705 6.453 8.235 11.433 -1.2541 0.8514 1.3843 13377TIP3 H296706 6.481 8.088 11.412 -3.1963 0.7683 -1.0790 13378TIP3 OH296707 5.684 1.489 7.875 0.2131 0.2316 -0.4524 13378TIP3 H196708 5.692 1.584 7.866 -0.3370 0.1376 -2.2463 13378TIP3 H296709 5.630 1.477 7.953 -0.2796 1.4096 -0.5913 13379TIP3 OH296710 9.748 2.433 0.259 0.2454 -0.5078 -0.0054 13379TIP3 H196711 9.840 2.456 0.274 0.6390 -2.1220 0.1531 13379TIP3 H296712 9.703 2.465 0.337 0.5597 0.7236 -0.2930 13380TIP3 OH296713 5.339 4.554 10.964 -0.0866 -0.2104 -0.5289 13380TIP3 H196714 5.389 4.491 10.911 -0.5158 -0.9880 -0.0314 13380TIP3 H296715 5.359 4.530 11.055 3.2414 3.1073 -0.1446 13381TIP3 OH296716 11.449 8.199 7.658 0.9145 -0.5323 -0.0875 13381TIP3 H196717 11.493 8.278 7.626 0.2635 -0.5962 -1.1958 13381TIP3 H296718 11.507 8.127 7.634 1.6431 -0.3998 1.1690 13382TIP3 OH296719 8.729 5.709 1.652 0.2385 -0.0065 -0.1376 13382TIP3 H196720 8.750 5.802 1.661 0.5167 -0.0687 -0.1497 13382TIP3 H296721 8.633 5.707 1.650 0.2137 0.5016 -2.3647 13383TIP3 OH296722 2.200 2.783 10.185 0.3386 0.1638 0.1963 13383TIP3 H196723 2.175 2.874 10.168 0.8683 0.2951 0.0844 13383TIP3 H296724 2.237 2.785 10.274 -0.2433 -0.0697 0.4501 13384TIP3 OH296725 3.420 6.148 0.464 -0.0966 -0.1860 -0.2016 13384TIP3 H196726 3.458 6.176 0.381 0.0984 0.0284 -0.0421 13384TIP3 H296727 3.357 6.080 0.440 -0.4232 0.2362 -0.5779 13385TIP3 OH296728 8.047 0.157 12.307 0.2519 0.4049 1.1362 13385TIP3 H196729 7.991 0.116 12.242 -0.3466 2.4347 0.2873 13385TIP3 H296730 8.136 0.133 12.281 -0.0814 -0.5986 0.8863 13386TIP3 OH296731 10.487 0.748 3.712 -0.0094 -0.4185 0.3188 13386TIP3 H196732 10.545 0.739 3.636 -2.3552 1.0817 -1.8255 13386TIP3 H296733 10.422 0.679 3.700 -0.7789 0.2548 0.5843 13387TIP3 OH296734 0.405 10.561 11.552 -0.2143 0.3110 0.2663 13387TIP3 H196735 0.446 10.593 11.632 0.9425 2.2260 -1.0217 13387TIP3 H296736 0.367 10.640 11.512 -2.3435 -0.8913 -0.2156 13388TIP3 OH296737 9.401 3.714 2.288 -0.1374 -1.0481 -0.6088 13388TIP3 H196738 9.346 3.697 2.365 1.3872 0.6847 0.9697 13388TIP3 H296739 9.339 3.716 2.215 -1.9203 -1.0085 0.8128 13389TIP3 OH296740 6.844 8.293 10.952 0.5901 0.3835 0.2641 13389TIP3 H196741 6.911 8.298 10.884 0.0162 1.0807 -0.2663 13389TIP3 H296742 6.788 8.220 10.924 0.5056 0.5026 0.1158 13390TIP3 OH296743 4.063 8.066 4.453 -0.8757 -0.0319 0.0675 13390TIP3 H196744 4.151 8.103 4.463 -1.3047 1.4606 -1.2718 13390TIP3 H296745 4.005 8.133 4.490 -1.5817 0.0827 -1.2098 13391TIP3 OH296746 4.094 5.278 4.535 -0.3219 0.1022 0.5568 13391TIP3 H196747 4.153 5.278 4.610 -0.5566 -1.3180 0.7796 13391TIP3 H296748 4.020 5.333 4.562 0.6520 1.4814 0.4659 13392TIP3 OH296749 6.393 9.876 3.732 0.4604 0.1234 0.0089 13392TIP3 H196750 6.393 9.785 3.703 -1.4724 0.1750 -0.3395 13392TIP3 H296751 6.343 9.875 3.815 1.4043 0.7129 0.6023 13393TIP3 OH296752 10.340 11.355 12.575 0.2938 0.0310 0.5260 13393TIP3 H196753 10.370 11.382 12.662 -0.9931 1.6629 0.5228 13393TIP3 H296754 10.360 11.262 12.570 2.0346 0.2909 1.8570 13394TIP3 OH296755 4.695 2.439 8.723 -0.3657 -0.5020 0.2922 13394TIP3 H196756 4.707 2.519 8.672 -0.6554 -0.9737 -0.5245 13394TIP3 H296757 4.674 2.371 8.659 -0.6958 -1.1188 1.0279 13395TIP3 OH296758 10.076 6.435 9.596 -0.2048 -0.5428 0.5913 13395TIP3 H196759 10.036 6.386 9.667 1.2892 -0.5942 1.4317 13395TIP3 H296760 10.170 6.425 9.609 0.1169 0.0193 -0.9985 13396TIP3 OH296761 8.573 8.215 2.213 -0.2712 -0.5494 0.1416 13396TIP3 H196762 8.501 8.209 2.276 0.3816 0.6151 1.0423 13396TIP3 H296763 8.641 8.159 2.250 -0.7160 -1.7461 -0.7719 13397TIP3 OH296764 7.582 4.333 3.640 -0.2020 0.2640 -0.2319 13397TIP3 H196765 7.573 4.248 3.596 -0.4027 -0.9754 2.0678 13397TIP3 H296766 7.676 4.345 3.650 -0.1892 -0.0087 -0.0034 13398TIP3 OH296767 9.504 7.402 8.403 -0.4982 -0.2660 -0.2937 13398TIP3 H196768 9.557 7.440 8.473 -3.0129 -0.5965 1.9517 13398TIP3 H296769 9.482 7.476 8.346 1.1412 0.1165 -0.4567 13399TIP3 OH296770 6.843 10.409 9.458 0.2690 -0.0630 -0.2499 13399TIP3 H196771 6.761 10.371 9.427 0.4414 0.1079 -0.9308 13399TIP3 H296772 6.828 10.425 9.551 -0.4606 -0.0494 -0.3656 13400TIP3 OH296773 5.243 9.476 3.962 -0.9656 -0.0798 0.5103 13400TIP3 H196774 5.276 9.539 3.898 -1.7721 -0.2709 -0.0990 13400TIP3 H296775 5.261 9.390 3.923 0.2976 -0.2616 1.4164 13401TIP3 OH296776 5.712 1.392 2.143 -0.6357 -0.1330 -0.1031 13401TIP3 H196777 5.738 1.467 2.196 -0.0177 1.0566 -1.9981 13401TIP3 H296778 5.703 1.427 2.054 -0.8175 -2.2023 -0.9544 13402TIP3 OH296779 7.622 1.886 11.470 0.1232 0.3180 0.1273 13402TIP3 H196780 7.541 1.874 11.519 0.1078 0.5167 0.1544 13402TIP3 H296781 7.677 1.940 11.528 0.2882 0.1544 0.1246 13403TIP3 OH296782 9.767 1.651 1.039 -0.4510 0.4733 -0.3136 13403TIP3 H196783 9.744 1.631 1.129 0.2696 1.2012 0.0430 13403TIP3 H296784 9.732 1.578 0.988 -0.2901 -0.2611 0.6257 13404TIP3 OH296785 7.364 1.872 9.208 0.7216 -0.3610 0.1403 13404TIP3 H196786 7.325 1.854 9.294 -0.3847 1.3207 0.0451 13404TIP3 H296787 7.436 1.933 9.227 0.6033 -0.1448 -0.1039 13405TIP3 OH296788 3.548 3.336 0.987 -0.0718 0.7509 -0.0126 13405TIP3 H196789 3.584 3.248 0.999 -1.3352 -0.0910 -1.8528 13405TIP3 H296790 3.495 3.352 1.065 3.5001 1.7491 2.4589 13406TIP3 OH296791 11.560 11.788 12.162 -0.1530 0.3119 0.1733 13406TIP3 H196792 11.562 11.825 12.073 0.7943 -0.3452 -0.0952 13406TIP3 H296793 11.493 11.720 12.159 0.2087 -0.0342 -0.1836 13407TIP3 OH296794 4.672 7.672 4.142 -0.0175 -0.0406 0.1074 13407TIP3 H196795 4.762 7.681 4.110 0.5051 0.3385 1.5930 13407TIP3 H296796 4.650 7.580 4.125 0.1315 0.1919 -1.4968 13408TIP3 OH296797 6.382 4.872 10.643 0.2270 -0.0072 0.9662 13408TIP3 H196798 6.356 4.797 10.590 3.1849 -0.7537 0.4122 13408TIP3 H296799 6.340 4.857 10.728 -0.5011 -1.4564 0.3829 13409TIP3 OH296800 0.573 5.059 0.999 0.0154 0.0734 0.2209 13409TIP3 H196801 0.625 4.991 1.040 -0.6810 0.8809 2.5721 13409TIP3 H296802 0.490 5.059 1.047 -0.5853 1.5396 -0.7336 13410TIP3 OH296803 9.034 10.809 1.334 -0.3861 0.0360 -0.4156 13410TIP3 H196804 9.094 10.842 1.268 -1.0225 1.7764 -0.1839 13410TIP3 H296805 9.088 10.798 1.412 0.2020 -1.2549 -0.9830 13411TIP3 OH296806 10.388 5.144 3.482 0.5470 -0.1052 -0.2699 13411TIP3 H196807 10.347 5.077 3.427 -0.8302 0.8180 -0.4237 13411TIP3 H296808 10.343 5.136 3.567 -0.3765 1.2558 -0.5937 13412TIP3 OH296809 6.489 7.185 5.073 -0.1547 -0.4587 0.0637 13412TIP3 H196810 6.578 7.151 5.062 0.8117 1.3802 1.6031 13412TIP3 H296811 6.485 7.261 5.014 0.4012 1.2385 2.0699 13413TIP3 OH296812 2.802 11.235 9.843 0.1275 0.1502 0.0359 13413TIP3 H196813 2.883 11.194 9.816 -1.0058 -0.4689 -2.6614 13413TIP3 H296814 2.820 11.329 9.838 0.8662 0.0184 0.1347 13414TIP3 OH296815 6.565 8.304 12.988 0.2417 0.0277 0.5237 13414TIP3 H196816 6.652 8.317 13.026 0.0602 -2.1318 1.8353 13414TIP3 H296817 6.521 8.244 13.048 -1.2334 -0.9935 -1.4531 13415TIP3 OH296818 10.445 11.657 11.497 -0.1454 -0.1532 -0.7547 13415TIP3 H196819 10.462 11.703 11.579 -0.6559 -0.2974 -0.5688 13415TIP3 H296820 10.365 11.607 11.513 0.6472 -1.5026 -0.7697 13416TIP3 OH296821 10.088 9.315 4.687 0.1874 -0.1482 0.8749 13416TIP3 H196822 10.083 9.227 4.651 -0.5562 0.4489 -0.5952 13416TIP3 H296823 9.998 9.348 4.683 0.6261 1.0679 0.3118 13417TIP3 OH296824 7.360 5.569 0.743 -0.6594 -0.2047 0.6218 13417TIP3 H196825 7.346 5.653 0.699 0.5743 0.2698 1.1051 13417TIP3 H296826 7.409 5.591 0.822 -0.4382 -1.3768 0.8275 13418TIP3 OH296827 2.297 3.468 13.018 1.2540 -0.8801 0.2070 13418TIP3 H196828 2.253 3.383 13.006 1.1660 -0.6797 -1.0843 13418TIP3 H296829 2.368 3.466 12.954 1.0092 0.1709 -0.1133 13419TIP3 OH296830 0.514 11.034 8.719 -0.1880 0.2480 -0.2787 13419TIP3 H196831 0.517 10.943 8.748 -1.5008 -0.4622 -2.2039 13419TIP3 H296832 0.563 11.035 8.637 0.3746 1.4454 0.0342 13420TIP3 OH296833 5.607 11.050 0.474 -0.7473 -0.6292 0.4698 13420TIP3 H196834 5.552 10.975 0.450 -1.4255 -0.1856 0.5991 13420TIP3 H296835 5.637 11.030 0.563 -1.3721 -0.4950 0.7136 13421TIP3 OH296836 10.515 9.972 11.156 -0.2370 -0.6272 0.1979 13421TIP3 H196837 10.497 10.036 11.087 -2.9765 -0.5937 0.8444 13421TIP3 H296838 10.541 10.025 11.231 1.3207 -0.5761 -0.3419 13422TIP3 OH296839 7.183 11.471 3.315 -0.1129 -0.3270 -0.0342 13422TIP3 H196840 7.123 11.410 3.273 0.0111 -1.3459 1.1827 13422TIP3 H296841 7.269 11.447 3.282 -0.1951 0.0562 -0.5373 13423TIP3 OH296842 5.179 7.478 9.525 -0.1909 0.3858 0.3865 13423TIP3 H196843 5.094 7.520 9.514 0.0247 0.2421 -2.3558 13423TIP3 H296844 5.171 7.394 9.481 1.7334 0.9473 -1.1878 13424TIP3 OH296845 10.024 0.385 2.122 -0.4018 0.3282 -0.4285 13424TIP3 H196846 9.996 0.400 2.212 -0.9042 -1.3349 -0.2634 13424TIP3 H296847 9.952 0.336 2.083 0.4721 -0.3276 -1.2609 13425TIP3 OH296848 10.572 4.346 8.400 0.0585 0.0074 0.1890 13425TIP3 H196849 10.578 4.317 8.491 0.1707 -0.5234 0.0210 13425TIP3 H296850 10.485 4.386 8.393 0.1001 0.1624 0.5614 13426TIP3 OH296851 11.589 6.530 2.659 0.4053 -0.2768 0.1739 13426TIP3 H196852 11.599 6.501 2.749 -1.7284 3.9369 2.0151 13426TIP3 H296853 11.668 6.581 2.641 0.2854 -0.1304 0.0669 13427TIP3 OH296854 8.768 4.476 11.501 -0.2528 -0.2110 -0.5610 13427TIP3 H196855 8.836 4.463 11.567 -0.3618 1.3718 -0.0824 13427TIP3 H296856 8.686 4.480 11.550 -0.4955 -0.4308 -0.9429 13428TIP3 OH296857 9.566 10.931 2.329 0.0197 0.3709 -0.1669 13428TIP3 H196858 9.551 11.010 2.276 -0.4408 1.2475 1.2089 13428TIP3 H296859 9.661 10.928 2.341 0.0390 0.7589 -0.1942 13429TIP3 OH296860 6.804 4.251 8.936 -0.0753 0.2636 -0.0096 13429TIP3 H196861 6.757 4.326 8.970 -1.3773 0.4870 -2.1077 13429TIP3 H296862 6.884 4.288 8.897 0.7057 0.1741 1.4574 13430TIP3 OH296863 3.695 6.593 10.841 -0.4867 0.3143 0.3240 13430TIP3 H196864 3.641 6.639 10.906 -1.9264 0.0053 -0.5996 13430TIP3 H296865 3.639 6.522 10.810 0.3134 0.2312 -0.9896 13431TIP3 OH296866 7.651 3.600 10.486 0.6300 0.4277 0.0144 13431TIP3 H196867 7.564 3.609 10.523 1.3758 1.2681 1.6884 13431TIP3 H296868 7.637 3.593 10.392 -1.3381 -1.3160 0.3754 13432TIP3 OH296869 1.553 7.667 2.938 -0.5877 -0.7908 -0.3139 13432TIP3 H196870 1.537 7.603 2.868 0.7370 -0.5557 -0.8620 13432TIP3 H296871 1.623 7.628 2.990 -1.9313 -1.2219 1.2556 13433TIP3 OH296872 11.156 8.629 13.064 -0.0195 -0.7851 -0.6463 13433TIP3 H196873 11.235 8.581 13.039 0.1935 -1.0712 0.5076 13433TIP3 H296874 11.089 8.560 13.075 -0.3905 -0.5623 -1.4398 13434TIP3 OH296875 2.843 7.020 1.435 -0.3108 -0.5864 0.6169 13434TIP3 H196876 2.781 6.993 1.502 -2.7566 -0.5880 -1.4693 13434TIP3 H296877 2.843 6.948 1.372 -2.0562 1.3916 -1.8468 13435TIP3 OH296878 6.151 7.441 11.588 -0.6241 0.3763 -0.2814 13435TIP3 H196879 6.161 7.430 11.683 -1.1878 0.7315 -0.1730 13435TIP3 H296880 6.073 7.391 11.567 1.3928 -2.6678 -1.1644 13436TIP3 OH296881 2.592 0.875 8.931 0.1643 -0.5857 -0.1770 13436TIP3 H196882 2.505 0.898 8.899 -0.2575 -1.5532 0.2141 13436TIP3 H296883 2.595 0.910 9.020 0.2421 -0.4009 -0.2522 13437TIP3 OH296884 1.773 6.120 0.491 0.1673 0.4401 0.2452 13437TIP3 H196885 1.780 6.149 0.400 2.7358 -0.9050 -0.0967 13437TIP3 H296886 1.696 6.165 0.525 -1.5967 0.0888 -2.9024 13438TIP3 OH296887 6.639 4.499 1.453 0.0232 -0.3170 0.5413 13438TIP3 H196888 6.661 4.456 1.536 -2.2550 -0.5557 1.0787 13438TIP3 H296889 6.667 4.590 1.465 0.1521 -0.4614 1.3886 13439TIP3 OH296890 10.335 5.537 12.318 0.1079 0.0934 0.2521 13439TIP3 H196891 10.422 5.574 12.333 -0.3512 0.8907 1.0241 13439TIP3 H296892 10.349 5.442 12.323 1.1509 0.1532 -0.9191 13440TIP3 OH296893 7.923 11.047 11.739 -0.5905 -0.1109 0.4036 13440TIP3 H196894 7.953 10.996 11.814 2.4943 0.5362 -0.2185 13440TIP3 H296895 7.983 11.122 11.736 -0.8644 0.1142 -2.3970 13441TIP3 OH296896 2.068 1.617 4.430 0.0923 -0.0114 0.6171 13441TIP3 H196897 2.147 1.667 4.453 0.0659 0.2630 0.1115 13441TIP3 H296898 2.098 1.526 4.425 0.0680 -0.1050 1.8883 13442TIP3 OH296899 7.169 3.324 3.295 -0.0343 0.2032 0.1850 13442TIP3 H196900 7.184 3.398 3.237 -0.2109 0.3907 0.3776 13442TIP3 H296901 7.084 3.288 3.267 1.5632 -2.0607 -2.2152 13443TIP3 OH296902 3.060 1.808 1.735 0.1535 -0.3012 0.1660 13443TIP3 H196903 2.994 1.758 1.784 0.8209 -0.8964 0.4712 13443TIP3 H296904 3.014 1.837 1.656 -0.6552 -0.1658 0.6776 13444TIP3 OH296905 10.847 1.979 0.651 0.2645 0.5512 0.0310 13444TIP3 H196906 10.827 1.947 0.564 1.9361 1.1263 -0.6049 13444TIP3 H296907 10.851 1.900 0.706 -0.1315 0.1290 -0.5361 13445TIP3 OH296908 3.098 2.898 2.916 0.2188 0.1465 -0.1118 13445TIP3 H196909 3.047 2.884 2.996 0.5340 -1.4460 -0.1419 13445TIP3 H296910 3.038 2.941 2.856 -0.5607 -0.1624 0.4330 13446TIP3 OH296911 1.773 7.877 12.898 -0.4019 -0.1151 0.1338 13446TIP3 H196912 1.788 7.799 12.950 2.9190 -0.5438 -1.2233 13446TIP3 H296913 1.712 7.849 12.830 -0.3897 -1.1059 0.5162 13447TIP3 OH296914 2.329 7.127 12.127 0.4124 0.2235 -0.2817 13447TIP3 H196915 2.369 7.150 12.043 -2.1591 -0.9982 -1.9599 13447TIP3 H296916 2.388 7.062 12.165 1.6947 0.9108 -1.0351 13448TIP3 OH296917 6.373 8.865 8.673 0.0994 0.0616 0.0382 13448TIP3 H196918 6.294 8.912 8.648 1.5144 1.3671 -2.3609 13448TIP3 H296919 6.349 8.773 8.668 -2.0493 0.3817 2.4049 13449TIP3 OH296920 2.610 4.921 2.849 0.1030 0.3636 -0.5934 13449TIP3 H196921 2.597 4.913 2.754 2.2146 -1.6886 -0.8116 13449TIP3 H296922 2.569 4.843 2.886 0.9309 0.1726 -0.0474 13450TIP3 OH296923 10.101 8.461 12.317 0.6813 -0.0291 -0.3498 13450TIP3 H196924 10.175 8.509 12.354 0.5926 -0.4184 0.3570 13450TIP3 H296925 10.141 8.398 12.257 0.8095 0.7753 -1.1401 13451TIP3 OH296926 10.122 11.123 9.736 0.5345 0.2007 0.2099 13451TIP3 H196927 10.121 11.073 9.818 -2.0449 -1.7806 -0.8907 13451TIP3 H296928 10.138 11.057 9.668 -2.5814 0.7936 -1.2659 13452TIP3 OH296929 1.889 7.768 11.989 0.3124 -0.1008 -0.5325 13452TIP3 H196930 1.871 7.843 12.045 -0.2587 -0.6993 0.1073 13452TIP3 H296931 1.899 7.805 11.902 0.8719 0.8062 -0.0959 13453TIP3 OH296932 11.563 4.846 2.775 0.2546 -0.3554 0.1405 13453TIP3 H196933 11.512 4.870 2.697 -0.6616 0.1901 0.8855 13453TIP3 H296934 11.501 4.855 2.848 0.7527 -2.0262 0.8157 13454TIP3 OH296935 2.233 9.474 2.993 -0.0178 0.0443 -0.2250 13454TIP3 H196936 2.297 9.455 3.062 0.7495 0.6095 -0.7693 13454TIP3 H296937 2.150 9.444 3.030 0.1345 1.5911 1.5508 13455TIP3 OH296938 5.819 2.916 9.103 0.2998 -0.0316 -0.8355 13455TIP3 H196939 5.811 2.950 9.192 -1.1345 0.1811 -1.0198 13455TIP3 H296940 5.908 2.881 9.098 1.9033 3.6186 -0.6198 13456TIP3 OH296941 7.711 3.278 12.339 -0.1809 0.0816 -0.1282 13456TIP3 H196942 7.631 3.330 12.328 0.4766 0.8000 -1.9009 13456TIP3 H296943 7.682 3.187 12.335 -1.3571 0.2092 3.0261 13457TIP3 OH296944 10.940 6.981 7.808 -0.2435 -0.5452 -0.1673 13457TIP3 H196945 10.898 7.062 7.839 -1.0658 -0.9946 -0.0719 13457TIP3 H296946 11.019 6.974 7.860 -0.6890 -0.3295 0.5598 13458TIP3 OH296947 3.124 3.754 3.748 0.4882 0.3094 -0.3002 13458TIP3 H196948 3.144 3.723 3.836 -1.9239 0.7339 0.4595 13458TIP3 H296949 3.185 3.706 3.692 3.4391 1.4136 1.6831 13459TIP3 OH296950 10.198 6.654 10.496 -0.0930 0.0853 -0.1992 13459TIP3 H196951 10.196 6.646 10.400 0.3866 -0.6518 -0.1633 13459TIP3 H296952 10.164 6.741 10.514 0.3300 0.4427 -1.0739 13460TIP3 OH296953 5.039 8.251 2.012 0.0367 0.9738 -0.5891 13460TIP3 H196954 5.092 8.218 1.939 -0.3753 1.1650 -0.9766 13460TIP3 H296955 4.950 8.255 1.978 -0.4428 -0.4216 0.4141 13461TIP3 OH296956 2.527 0.771 4.259 0.4910 0.3056 -0.6557 13461TIP3 H196957 2.451 0.779 4.201 -0.5750 -0.6394 0.5548 13461TIP3 H296958 2.578 0.851 4.243 -0.2360 0.5064 -2.1941 13462TIP3 OH296959 8.571 1.255 1.876 -0.3094 -0.2862 0.3100 13462TIP3 H196960 8.498 1.202 1.844 -0.2242 -0.5801 0.5982 13462TIP3 H296961 8.630 1.192 1.917 -0.9285 0.1919 2.0131 13463TIP3 OH296962 4.909 2.467 12.011 0.4690 0.8149 0.4158 13463TIP3 H196963 5.002 2.449 12.026 0.3629 1.5377 2.1577 13463TIP3 H296964 4.869 2.456 12.097 -1.1314 0.2049 -0.3754 13464TIP3 OH296965 7.444 4.063 11.460 -0.0343 -0.2229 -0.7125 13464TIP3 H196966 7.354 4.033 11.470 -0.5302 0.6415 -2.3304 13464TIP3 H296967 7.448 4.144 11.510 -0.2439 -0.0744 -0.9408 13465TIP3 OH296968 9.841 8.734 0.087 0.3116 -0.3143 0.4276 13465TIP3 H196969 9.783 8.802 0.053 0.0722 -1.4355 -1.5745 13465TIP3 H296970 9.899 8.713 0.013 0.2014 -2.4386 0.8795 13466TIP3 OH296971 11.082 3.447 9.527 0.3124 0.9092 -0.1247 13466TIP3 H196972 11.059 3.404 9.444 -0.2334 -0.1634 0.5551 13466TIP3 H296973 11.076 3.540 9.509 0.6670 0.6990 -1.4244 13467TIP3 OH296974 11.685 4.302 8.555 -0.0652 -0.0149 0.1248 13467TIP3 H196975 11.727 4.288 8.470 1.4126 -0.0116 0.8267 13467TIP3 H296976 11.689 4.217 8.598 -3.1995 -0.7688 -0.7436 13468TIP3 OH296977 1.022 6.676 0.863 -0.0759 -0.4679 -0.5317 13468TIP3 H196978 0.951 6.634 0.911 -2.5983 1.1356 -2.5732 13468TIP3 H296979 1.082 6.708 0.931 -1.0041 -2.3180 1.2510 13469TIP3 OH296980 8.214 0.131 8.557 -0.2620 0.8189 -0.0427 13469TIP3 H196981 8.271 0.055 8.541 -1.6378 -0.0908 -0.8238 13469TIP3 H296982 8.248 0.198 8.498 0.0732 0.3340 -0.4155 13470TIP3 OH296983 8.117 8.223 0.155 0.1296 -0.1362 -0.6687 13470TIP3 H196984 8.207 8.230 0.124 0.4737 0.1364 0.3673 13470TIP3 H296985 8.074 8.168 0.090 1.1417 -0.6127 -0.9628 13471TIP3 OH296986 4.823 9.598 3.564 -0.0715 -0.1910 0.1169 13471TIP3 H196987 4.900 9.608 3.508 -0.3162 0.4345 -0.1172 13471TIP3 H296988 4.779 9.521 3.530 0.3582 -0.4527 0.1407 13472TIP3 OH296989 4.762 9.939 10.345 0.0634 -0.1852 -0.1238 13472TIP3 H196990 4.735 9.987 10.424 -2.1871 0.0366 -0.9642 13472TIP3 H296991 4.682 9.896 10.315 1.2797 -1.7176 -1.3156 13473TIP3 OH296992 5.929 1.429 1.092 0.2904 0.1280 0.7258 13473TIP3 H196993 5.892 1.434 1.004 -1.9096 0.4182 1.6098 13473TIP3 H296994 6.021 1.405 1.078 0.5123 2.0546 -1.7137 13474TIP3 OH296995 10.019 7.994 3.413 -0.6354 0.2520 0.1567 13474TIP3 H196996 10.090 7.933 3.393 -1.3582 -0.2549 -1.0058 13474TIP3 H296997 10.063 8.075 3.437 0.3653 0.3285 -1.7274 13475TIP3 OH296998 7.075 3.584 11.745 -0.0298 0.1688 0.1950 13475TIP3 H196999 7.073 3.525 11.670 -1.5365 -2.0670 1.8584 13475TIP3 H297000 7.166 3.586 11.772 0.5385 0.9811 -1.5921 13476TIP3 OH297001 10.160 7.885 0.960 0.2706 -0.2526 0.1009 13476TIP3 H197002 10.110 7.963 0.935 0.7166 -0.3441 -1.1331 13476TIP3 H297003 10.163 7.832 0.881 -1.4124 -2.3181 1.3110 13477TIP3 OH297004 6.518 10.966 10.820 0.1422 -0.7045 -0.4490 13477TIP3 H197005 6.529 10.926 10.734 -0.0172 -2.5023 0.3202 13477TIP3 H297006 6.445 10.918 10.860 -0.4999 0.8187 0.2976 13478TIP3 OH297007 10.933 2.009 9.679 0.3186 0.7581 -0.1818 13478TIP3 H197008 10.999 1.989 9.613 0.1158 3.0367 -1.1437 13478TIP3 H297009 10.857 1.958 9.653 0.0900 1.9619 -2.0171 13479TIP3 OH297010 5.139 4.251 10.086 0.0529 0.0574 0.1912 13479TIP3 H197011 5.069 4.247 10.021 -0.2001 0.3225 0.4421 13479TIP3 H297012 5.187 4.169 10.075 -0.3444 -0.1584 0.0720 13480TIP3 OH297013 0.071 6.454 4.463 0.1119 0.3919 -0.0505 13480TIP3 H197014 0.026 6.418 4.539 1.8628 0.5943 1.1394 13480TIP3 H297015 0.154 6.488 4.498 0.5395 1.3731 -1.8889 13481TIP3 OH297016 10.869 0.492 9.869 0.1823 -0.6518 0.0957 13481TIP3 H197017 10.898 0.503 9.960 -1.0257 -1.0357 0.5464 13481TIP3 H297018 10.822 0.573 9.849 0.0179 -0.7765 -0.0195 13482TIP3 OH297019 2.529 5.004 4.577 0.5792 -0.0785 0.2652 13482TIP3 H197020 2.452 4.984 4.631 1.3928 1.4785 2.1378 13482TIP3 H297021 2.495 5.009 4.488 -1.8597 2.1226 1.1936 13483TIP3 OH297022 0.330 1.593 0.340 0.1071 0.2778 -0.2343 13483TIP3 H197023 0.310 1.687 0.334 2.3821 0.7318 -2.8734 13483TIP3 H297024 0.323 1.562 0.250 2.0106 -1.4662 0.1582 13484TIP3 OH297025 11.569 0.196 4.037 -0.2356 0.6498 0.3212 13484TIP3 H197026 11.594 0.147 4.115 -1.6948 -0.4150 0.1461 13484TIP3 H297027 11.510 0.265 4.069 0.4032 1.2013 0.3385 13485TIP3 OH297028 3.943 8.337 1.389 0.4478 0.6805 0.3603 13485TIP3 H197029 4.038 8.338 1.383 0.4547 -0.5586 -0.0750 13485TIP3 H297030 3.925 8.307 1.478 0.5458 -2.4762 -0.5482 13486TIP3 OH297031 6.317 2.829 1.603 -0.1194 -0.0561 -0.2170 13486TIP3 H197032 6.396 2.797 1.645 -0.8209 0.2895 1.4243 13486TIP3 H297033 6.323 2.924 1.610 -0.0118 0.0467 -1.3985 13487TIP3 OH297034 9.489 11.377 9.720 -0.4462 0.1866 0.1598 13487TIP3 H197035 9.535 11.322 9.784 -0.6858 0.6266 0.7215 13487TIP3 H297036 9.482 11.323 9.642 -2.7350 -1.5040 1.4044 13488TIP3 OH297037 8.189 4.644 12.761 -0.6402 -0.4127 -0.8158 13488TIP3 H197038 8.179 4.562 12.810 -0.1686 -0.0082 -0.0061 13488TIP3 H297039 8.238 4.620 12.683 -0.9941 -0.9968 -0.8606 13489TIP3 OH297040 1.849 3.125 0.214 0.4701 -0.2811 0.1236 13489TIP3 H197041 1.804 3.209 0.206 1.5623 0.2294 -1.0476 13489TIP3 H297042 1.826 3.077 0.135 0.6133 -0.7007 0.3343 13490TIP3 OH297043 4.169 1.211 11.884 0.1732 0.5046 0.0864 13490TIP3 H197044 4.149 1.202 11.977 -0.1456 0.9213 0.0624 13490TIP3 H297045 4.090 1.251 11.846 0.2865 0.3100 -0.3674 13491TIP3 OH297046 1.498 1.860 2.911 0.5597 0.0298 0.7439 13491TIP3 H197047 1.503 1.918 2.835 2.9168 -1.7033 -0.5318 13491TIP3 H297048 1.405 1.849 2.927 0.0298 1.6008 -0.9735 13492TIP3 OH297049 7.360 1.553 0.566 0.4133 0.3939 -0.4146 13492TIP3 H197050 7.280 1.502 0.576 -0.8353 1.9773 -1.6758 13492TIP3 H297051 7.429 1.488 0.558 -0.8685 -1.0509 -0.2655 13493TIP3 OH297052 1.794 8.115 1.699 -0.0287 -0.7436 0.3323 13493TIP3 H197053 1.711 8.068 1.688 -0.5504 0.3402 -0.6406 13493TIP3 H297054 1.853 8.051 1.739 -0.3127 -2.6782 -2.1098 13494TIP3 OH297055 5.094 3.600 5.058 -0.0286 -0.3017 0.4472 13494TIP3 H197056 5.085 3.681 5.108 -0.6903 -1.4119 2.2483 13494TIP3 H297057 5.188 3.580 5.060 0.2466 0.7930 -0.6903 13495TIP3 OH297058 4.603 7.407 4.100 0.0602 0.4631 -0.0183 13495TIP3 H197059 4.586 7.346 4.173 2.3296 -0.0368 0.1717 13495TIP3 H297060 4.559 7.367 4.025 -2.3769 1.0092 1.0112 13496TIP3 OH297061 11.618 7.765 12.135 0.1675 0.5505 -0.3884 13496TIP3 H197062 11.564 7.844 12.137 -0.8448 -0.1403 0.7673 13496TIP3 H297063 11.702 7.792 12.173 0.4971 1.5036 -1.7171 13497TIP3 OH297064 8.496 10.848 3.327 -0.1884 -0.0923 0.3122 13497TIP3 H197065 8.412 10.871 3.287 -0.3222 0.9009 1.1254 13497TIP3 H297066 8.476 10.776 3.387 -0.2292 -0.6628 -0.3712 13498TIP3 OH297067 2.869 3.694 11.912 0.7442 0.1097 0.3258 13498TIP3 H197068 2.824 3.610 11.896 0.1677 0.3591 0.6144 13498TIP3 H297069 2.841 3.720 11.999 0.1674 1.0649 -0.1238 13499TIP3 OH297070 3.888 0.826 1.705 0.2618 -0.0253 0.3576 13499TIP3 H197071 3.834 0.904 1.697 -0.6237 -0.4791 1.5940 13499TIP3 H297072 3.964 0.855 1.756 0.0999 0.1032 0.5255 13500TIP3 OH297073 10.777 10.461 8.345 -0.0564 0.1156 0.3288 13500TIP3 H197074 10.690 10.481 8.381 -0.0932 -0.5044 0.6063 13500TIP3 H297075 10.778 10.503 8.259 -0.6984 -0.0144 0.2521 13501TIP3 OH297076 5.689 3.167 9.929 -0.0287 0.4760 0.5838 13501TIP3 H197077 5.665 3.112 10.003 -0.1827 -0.0465 0.1507 13501TIP3 H297078 5.622 3.149 9.863 1.2888 -0.6890 -0.5002 13502TIP3 OH297079 8.286 5.412 11.153 -0.0735 0.0377 0.0561 13502TIP3 H197080 8.235 5.344 11.109 -0.3013 -0.4113 0.9823 13502TIP3 H297081 8.220 5.474 11.185 0.1139 0.5485 -0.5374 13503TIP3 OH297082 4.986 6.699 3.933 -0.0090 0.1378 -0.1288 13503TIP3 H197083 5.026 6.627 3.981 -2.3374 -0.1914 1.4928 13503TIP3 H297084 4.980 6.668 3.843 -0.0902 -1.2913 0.3508 13504TIP3 OH297085 4.530 1.458 3.312 0.8811 -0.3617 -0.2456 13504TIP3 H197086 4.499 1.527 3.371 1.4779 -1.1073 0.9919 13504TIP3 H297087 4.459 1.394 3.309 0.5736 -0.0033 -0.9110 13505TIP3 OH297088 0.711 1.163 13.132 0.0743 -0.9093 0.1628 13505TIP3 H197089 0.638 1.223 13.116 1.4749 0.8740 0.1473 13505TIP3 H297090 0.704 1.141 13.225 1.1533 1.6560 0.9454 13506TIP3 OH297091 0.292 2.854 0.988 -0.1429 -0.0698 -0.4526 13506TIP3 H197092 0.241 2.780 1.022 -0.1455 0.3228 0.4102 13506TIP3 H297093 0.312 2.829 0.897 -1.2765 -0.5350 -0.5901 13507TIP3 OH297094 0.365 7.591 2.505 0.0842 0.4173 -0.3105 13507TIP3 H197095 0.355 7.685 2.497 1.8431 0.7043 0.3436 13507TIP3 H297096 0.373 7.560 2.414 -0.5149 0.8831 -0.5272 13508TIP3 OH297097 6.766 8.737 2.821 0.5102 0.5741 -0.2954 13508TIP3 H197098 6.712 8.668 2.784 0.1221 -0.4815 2.0870 13508TIP3 H297099 6.810 8.776 2.745 0.9942 -2.4612 -1.7201 13509TIP3 OH297100 7.224 7.388 13.113 0.2580 -0.0184 0.2634 13509TIP3 H197101 7.249 7.459 13.053 -0.5344 -0.1870 -0.2772 13509TIP3 H297102 7.190 7.319 13.056 -0.7159 -0.0975 0.9165 13510TIP3 OH297103 11.710 9.161 3.991 -0.4048 -0.4224 -0.5828 13510TIP3 H197104 11.643 9.095 3.976 -0.8802 0.2288 -1.4620 13510TIP3 H297105 11.689 9.198 4.077 -0.0511 -1.4749 -0.0205 13511TIP3 OH297106 4.774 0.201 4.350 0.0027 0.2654 0.3403 13511TIP3 H197107 4.722 0.225 4.426 -0.3441 2.1383 -0.4270 13511TIP3 H297108 4.852 0.159 4.387 -0.7830 -0.1094 1.6366 13512TIP3 OH297109 2.590 4.928 0.972 0.5623 -0.3541 -0.6867 13512TIP3 H197110 2.667 4.984 0.984 0.1784 -0.1174 0.8772 13512TIP3 H297111 2.627 4.842 0.950 1.3234 -0.4033 0.6776 13513TIP3 OH297112 10.325 2.261 9.162 0.1944 0.0252 0.1797 13513TIP3 H197113 10.294 2.308 9.240 0.7826 1.2227 -0.2819 13513TIP3 H297114 10.245 2.239 9.114 -0.0845 0.8167 0.2668 13514TIP3 OH297115 11.714 4.661 11.376 -0.1053 -0.0946 0.0349 13514TIP3 H197116 11.642 4.599 11.359 -1.4512 1.3852 0.0908 13514TIP3 H297117 11.704 4.728 11.309 2.3193 -0.6869 -1.0401 13515TIP3 OH297118 1.793 3.884 3.556 0.1919 -0.7430 0.0638 13515TIP3 H197119 1.698 3.882 3.569 0.1954 -1.1864 0.0475 13515TIP3 H297120 1.830 3.867 3.642 0.2474 -1.0545 -0.0185 13516TIP3 OH297121 3.538 0.634 3.409 0.4660 -0.5848 0.3363 13516TIP3 H197122 3.563 0.544 3.429 0.2836 -0.9024 -0.7916 13516TIP3 H297123 3.619 0.676 3.381 0.5327 -0.4268 0.7686 13517TIP3 OH297124 4.319 2.851 3.803 -0.4308 -0.0844 0.1943 13517TIP3 H197125 4.377 2.880 3.874 -1.1717 0.8538 0.4429 13517TIP3 H297126 4.378 2.824 3.733 0.3104 0.7144 0.4908 13518TIP3 OH297127 11.732 6.461 9.533 0.0631 0.3376 -0.2506 13518TIP3 H197128 11.721 6.508 9.451 -0.1128 -0.8202 -0.9062 13518TIP3 H297129 11.825 6.437 9.535 -0.4012 -1.7509 -1.3220 13519TIP3 OH297130 8.356 0.249 0.809 -0.4321 0.0596 -0.3923 13519TIP3 H197131 8.366 0.179 0.874 0.8762 -2.9247 -3.4795 13519TIP3 H297132 8.435 0.303 0.821 -0.4092 -0.1894 0.7224 13520TIP3 OH297133 0.110 5.217 0.279 -0.1673 0.5458 -0.3557 13520TIP3 H197134 0.204 5.229 0.289 0.4900 -1.6431 -2.6739 13520TIP3 H297135 0.090 5.140 0.333 -1.1390 2.2378 1.8366 13521TIP3 OH297136 11.532 5.752 11.683 0.2433 -0.2758 0.0808 13521TIP3 H197137 11.494 5.801 11.610 0.4519 -1.0490 -0.5702 13521TIP3 H297138 11.611 5.800 11.706 1.2498 -1.0662 -1.5330 13522TIP3 OH297139 10.639 3.594 9.198 0.4309 0.0735 -0.0978 13522TIP3 H197140 10.703 3.660 9.225 0.6302 0.1337 -0.6936 13522TIP3 H297141 10.679 3.510 9.223 -1.3038 0.2391 3.8089 13523TIP3 OH297142 11.265 3.758 12.730 0.4575 0.0780 0.1221 13523TIP3 H197143 11.187 3.751 12.676 0.7869 -0.2472 -0.3187 13523TIP3 H297144 11.282 3.668 12.759 0.2559 0.2587 0.8035 13524TIP3 OH297145 10.455 9.255 4.392 -0.0231 0.1154 -0.2125 13524TIP3 H197146 10.468 9.161 4.392 -0.9047 -0.0272 -0.9168 13524TIP3 H297147 10.422 9.275 4.304 -0.7375 0.9378 0.2179 13525TIP3 OH297148 6.487 9.335 1.353 0.3961 0.5171 0.5933 13525TIP3 H197149 6.425 9.372 1.290 -0.1319 0.0970 0.8496 13525TIP3 H297150 6.486 9.241 1.334 0.9174 0.5004 0.6387 13526TIP3 OH297151 2.693 10.243 11.512 -0.3210 0.5660 -0.2278 13526TIP3 H197152 2.778 10.259 11.471 -0.1683 1.0822 0.2828 13526TIP3 H297153 2.657 10.330 11.529 -0.1977 0.3749 1.0934 13527TIP3 OH297154 5.908 5.994 13.029 0.4906 0.1645 -0.4296 13527TIP3 H197155 5.938 6.056 12.963 -0.0725 -0.7564 -1.5983 13527TIP3 H297156 5.967 6.007 13.103 -1.2516 4.0187 0.5492 13528TIP3 OH297157 3.490 4.277 2.983 0.7535 -0.3112 -0.5470 13528TIP3 H197158 3.478 4.279 2.888 -0.0322 0.1908 -0.4471 13528TIP3 H297159 3.411 4.234 3.017 0.7360 0.0770 -0.0792 13529TIP3 OH297160 0.947 7.161 12.778 0.7646 0.4142 -0.3217 13529TIP3 H197161 0.919 7.154 12.687 -1.0595 0.3380 0.2008 13529TIP3 H297162 0.964 7.254 12.790 -0.0574 0.6012 -0.4822 13530TIP3 OH297163 2.530 9.972 4.308 -0.8101 -0.2013 0.1357 13530TIP3 H197164 2.505 9.880 4.303 0.1847 -0.4996 0.3702 13530TIP3 H297165 2.624 9.970 4.328 -0.5975 0.8564 -0.6664 13531TIP3 OH297166 6.578 3.275 3.530 0.2648 -0.0073 0.1090 13531TIP3 H197167 6.516 3.326 3.479 3.2106 0.4575 -3.4000 13531TIP3 H297168 6.570 3.186 3.496 -0.6613 -0.6920 1.9752 13532TIP3 OH297169 6.442 8.242 8.592 -0.2156 0.0297 0.1239 13532TIP3 H197170 6.471 8.208 8.507 0.9824 -0.0161 0.5282 13532TIP3 H297171 6.352 8.212 8.600 0.0024 -0.9040 -0.6469 13533TIP3 OH297172 9.162 5.132 9.709 0.7062 -0.4335 0.0438 13533TIP3 H197173 9.235 5.092 9.661 1.8217 1.5828 -0.0503 13533TIP3 H297174 9.195 5.141 9.798 -0.3696 -1.7404 0.5902 13534TIP3 OH297175 0.051 11.675 4.063 -0.3211 0.1489 -0.2761 13534TIP3 H197176 0.058 11.680 4.159 -1.4927 -2.9519 0.0966 13534TIP3 H297177 0.132 11.631 4.036 -0.1612 0.6876 -0.6772 13535TIP3 OH297178 6.760 5.602 2.142 -0.2711 -0.6987 -0.9223 13535TIP3 H197179 6.754 5.552 2.224 0.5662 -0.3017 -0.6147 13535TIP3 H297180 6.683 5.659 2.143 1.0581 1.1555 0.8342 13536TIP3 OH297181 7.696 10.637 4.191 0.4353 -0.1066 -0.0499 13536TIP3 H197182 7.624 10.605 4.137 -0.8956 0.9243 1.0297 13536TIP3 H297183 7.769 10.647 4.130 -0.5251 -0.5362 -1.3217 13537TIP3 OH297184 11.561 11.561 0.772 -0.3041 0.0856 0.2238 13537TIP3 H197185 11.508 11.580 0.849 -0.4256 0.8438 -0.0451 13537TIP3 H297186 11.588 11.646 0.739 0.0748 -0.2467 -0.3503 13538TIP3 OH297187 0.200 6.419 9.448 0.3086 -0.9447 0.9555 13538TIP3 H197188 0.227 6.498 9.401 0.9499 -1.3626 0.6239 13538TIP3 H297189 0.239 6.429 9.535 0.9587 -1.2148 0.6990 13539TIP3 OH297190 5.088 8.743 12.788 0.0625 -0.1538 -0.0021 13539TIP3 H197191 5.048 8.719 12.704 -0.1638 -0.7025 0.2575 13539TIP3 H297192 5.120 8.832 12.775 -1.7295 0.5276 -0.0605 13540TIP3 OH297193 5.370 2.621 3.178 -0.3219 -0.0188 0.3642 13540TIP3 H197194 5.320 2.560 3.123 0.6046 0.6863 -1.3380 13540TIP3 H297195 5.427 2.564 3.230 0.7396 -0.6563 -1.4058 13541TIP3 OH297196 3.657 6.582 1.370 -0.2172 0.3456 0.3038 13541TIP3 H197197 3.588 6.516 1.377 -0.2469 0.3202 -0.1989 13541TIP3 H297198 3.722 6.542 1.313 -0.3013 0.8062 -0.1190 13542TIP3 OH297199 3.458 11.303 10.347 0.0040 -0.2431 -0.2413 13542TIP3 H197200 3.394 11.232 10.338 -0.2908 0.0565 -0.5371 13542TIP3 H297201 3.407 11.376 10.383 0.4029 -0.3214 0.4999 13543TIP3 OH297202 8.110 0.812 11.044 -0.1813 0.2967 0.5964 13543TIP3 H197203 8.154 0.888 11.009 -1.3245 0.3338 -0.8616 13543TIP3 H297204 8.023 0.813 11.003 -1.1572 -0.3803 2.4847 13544TIP3 OH297205 5.235 10.708 4.015 0.7181 0.4911 0.1496 13544TIP3 H197206 5.145 10.737 4.028 1.0369 0.4963 2.8341 13544TIP3 H297207 5.256 10.658 4.094 2.3582 -1.4346 -1.4071 13545TIP3 OH297208 9.117 10.695 1.006 0.1239 -0.4190 0.2884 13545TIP3 H197209 9.177 10.631 1.046 2.6631 0.6994 -1.4498 13545TIP3 H297210 9.140 10.778 1.048 -2.3160 -0.3390 1.6516 13546TIP3 OH297211 0.713 11.154 2.106 0.1463 -0.7168 -0.2493 13546TIP3 H197212 0.634 11.207 2.107 1.5019 1.4484 1.5245 13546TIP3 H297213 0.702 11.093 2.179 -1.0307 -2.3991 -1.7505 13547TIP3 OH297214 0.398 5.359 9.307 -0.7347 0.2929 0.2425 13547TIP3 H197215 0.441 5.379 9.223 -0.2820 0.8176 0.5920 13547TIP3 H297216 0.467 5.319 9.360 -0.7385 0.8733 0.7060 13548TIP3 OH297217 0.996 2.815 2.176 0.6939 0.6915 -0.1924 13548TIP3 H197218 1.029 2.731 2.205 -1.4789 0.1753 0.9657 13548TIP3 H297219 0.987 2.867 2.256 -2.4660 0.3092 -0.1500 13549TIP3 OH297220 6.136 2.415 1.499 -0.3399 -0.5007 0.0597 13549TIP3 H197221 6.179 2.373 1.574 -1.1787 -0.0385 0.8202 13549TIP3 H297222 6.208 2.453 1.449 0.3007 -1.5381 0.1738 13550TIP3 OH297223 6.890 2.793 9.145 -0.1002 -0.1200 0.0704 13550TIP3 H197224 6.888 2.698 9.152 -0.8498 -0.1463 -0.4376 13550TIP3 H297225 6.870 2.824 9.233 -1.3555 -0.4396 -0.0834 13551TIP3 OH297226 0.154 5.340 10.186 -0.5946 0.6377 0.0538 13551TIP3 H197227 0.189 5.424 10.214 -0.4601 0.2281 1.1681 13551TIP3 H297228 0.173 5.336 10.092 2.3337 0.4529 0.5833 13552TIP3 OH297229 1.170 4.319 2.302 -0.1369 -0.4676 0.4841 13552TIP3 H197230 1.132 4.279 2.224 0.1232 0.4900 -0.1363 13552TIP3 H297231 1.095 4.354 2.350 -0.2475 -0.6378 0.4402 13553TIP3 OH297232 3.640 0.385 9.356 0.1703 -0.1939 0.2972 13553TIP3 H197233 3.631 0.334 9.437 0.1931 0.7505 0.9129 13553TIP3 H297234 3.570 0.449 9.361 0.4335 0.1384 -0.2369 13554TIP3 OH297235 10.405 1.396 9.027 -0.1723 0.3495 0.0149 13554TIP3 H197236 10.360 1.319 9.062 -0.1328 0.7195 0.9033 13554TIP3 H297237 10.493 1.391 9.063 -0.4659 1.3512 0.9458 13555TIP3 OH297238 4.131 11.696 12.706 0.1900 -0.2139 0.4475 13555TIP3 H197239 4.167 11.612 12.678 -0.3315 -0.8790 1.6726 13555TIP3 H297240 4.039 11.692 12.682 0.0821 -0.1591 0.8405 13556TIP3 OH297241 11.054 8.134 8.121 -0.0627 0.6540 -0.1275 13556TIP3 H197242 11.035 8.079 8.045 1.2956 -0.5104 0.3188 13556TIP3 H297243 11.103 8.208 8.086 -2.1707 1.8232 -0.7784 13557TIP3 OH297244 3.890 0.038 3.898 0.4209 0.3133 -0.1963 13557TIP3 H197245 3.897 0.010 3.990 1.4461 -1.4104 -0.7547 13557TIP3 H297246 3.885 -0.043 3.848 -1.0536 1.2384 -1.6430 13558TIP3 OH297247 1.895 1.503 1.451 -0.0026 0.3545 -0.1307 13558TIP3 H197248 1.931 1.419 1.481 1.1757 0.2040 -1.8236 13558TIP3 H297249 1.943 1.568 1.502 1.2497 0.0812 -0.9251 13559TIP3 OH297250 1.634 3.919 8.940 -0.6300 -0.6435 -0.0475 13559TIP3 H197251 1.623 3.947 9.030 0.7579 -0.1621 -0.0122 13559TIP3 H297252 1.577 3.977 8.889 -1.1316 -0.6797 0.4655 13560TIP3 OH297253 9.702 2.047 1.577 0.0787 0.0804 -0.4868 13560TIP3 H197254 9.787 2.065 1.617 0.0640 -1.0969 0.1369 13560TIP3 H297255 9.671 1.968 1.622 -1.5925 0.7815 -0.3090 13561TIP3 OH297256 11.033 10.604 9.231 -0.3503 -0.0662 -0.2279 13561TIP3 H197257 11.068 10.525 9.273 -3.1988 -1.0452 0.4972 13561TIP3 H297258 11.082 10.676 9.273 -0.5100 -1.2288 2.1243 13562TIP3 OH297259 3.408 0.950 11.455 -0.2554 -0.4854 0.1550 13562TIP3 H197260 3.435 1.010 11.385 -0.4038 0.2198 0.6985 13562TIP3 H297261 3.348 0.889 11.412 -0.4926 0.0532 -0.2965 13563TIP3 OH297262 4.791 2.187 12.123 0.2685 -0.3942 0.0724 13563TIP3 H197263 4.807 2.230 12.039 -1.7496 -0.6588 -0.5122 13563TIP3 H297264 4.798 2.256 12.188 -1.9823 0.6844 -0.7501 13564TIP3 OH297265 6.826 11.243 1.674 0.9772 0.2050 -0.1657 13564TIP3 H197266 6.890 11.207 1.734 0.2539 -0.8373 0.0139 13564TIP3 H297267 6.756 11.275 1.730 1.3340 1.3517 -0.3569 13565TIP3 OH297268 11.698 0.146 13.054 -0.2114 -0.1238 0.3005 13565TIP3 H197269 11.685 0.210 12.984 -0.3226 -1.1662 -0.6626 13565TIP3 H297270 11.725 0.198 13.130 1.0031 0.9417 -0.8044 13566TIP3 OH297271 5.455 8.238 4.062 -0.3839 0.0142 0.7149 13566TIP3 H197272 5.543 8.212 4.035 -0.5742 0.8596 -0.8575 13566TIP3 H297273 5.454 8.226 4.157 1.6165 0.5494 0.8421 13567TIP3 OH297274 7.531 7.561 4.042 -0.3065 0.1816 -0.2997 13567TIP3 H197275 7.460 7.606 4.087 0.2219 1.3184 -0.5576 13567TIP3 H297276 7.605 7.622 4.047 1.0284 -1.4184 0.9733 13568TIP3 OH297277 5.246 5.186 9.100 -0.2196 -0.0482 0.2172 13568TIP3 H197278 5.223 5.095 9.120 0.9080 -0.2955 0.4719 13568TIP3 H297279 5.208 5.237 9.171 0.8593 -0.5559 1.1815 13569TIP3 OH297280 6.470 5.893 13.107 -0.1817 0.0888 -0.3731 13569TIP3 H197281 6.481 5.868 13.199 1.1637 0.8077 -0.3110 13569TIP3 H297282 6.381 5.928 13.102 -0.1568 0.3564 0.7408 13570TIP3 OH297283 5.749 5.556 11.478 0.4465 -0.2979 0.0612 13570TIP3 H197284 5.661 5.580 11.449 1.4597 1.9673 -1.5016 13570TIP3 H297285 5.738 5.474 11.525 -2.4411 -0.2367 -0.3411 13571TIP3 OH297286 2.650 11.445 10.084 0.2303 -0.2030 0.4042 13571TIP3 H197287 2.633 11.393 10.006 -0.0643 2.1291 -1.1936 13571TIP3 H297288 2.570 11.497 10.097 1.2163 1.3087 0.6878 13572TIP3 OH297289 10.669 5.232 11.208 0.9051 -0.0263 0.3488 13572TIP3 H197290 10.600 5.182 11.249 2.0488 -1.2206 0.8928 13572TIP3 H297291 10.643 5.324 11.219 -0.2296 -0.4340 1.1438 13573TIP3 OH297292 8.691 3.788 9.799 0.4736 -0.4603 -0.6216 13573TIP3 H197293 8.686 3.695 9.822 -0.4493 -0.0054 1.1782 13573TIP3 H297294 8.766 3.821 9.848 -0.7506 0.2591 0.8356 13574TIP3 OH297295 9.492 2.166 9.225 -0.0709 -0.2384 0.0875 13574TIP3 H197296 9.532 2.247 9.258 0.8888 -1.3917 1.9473 13574TIP3 H297297 9.562 2.124 9.176 -0.8825 0.4852 -1.7934 13575TIP3 OH297298 9.335 3.788 2.770 -0.7610 -0.5413 -0.5086 13575TIP3 H197299 9.410 3.729 2.782 -0.2588 0.2025 0.1696 13575TIP3 H297300 9.343 3.851 2.842 -3.7688 -2.1832 1.4797 13576TIP3 OH297301 10.634 1.767 0.496 0.3857 0.6123 -0.0613 13576TIP3 H197302 10.618 1.849 0.451 1.2858 0.2624 -1.0809 13576TIP3 H297303 10.603 1.700 0.435 2.0998 0.1123 -0.4615 13577TIP3 OH297304 3.117 5.966 9.251 0.0798 -0.4208 0.7913 13577TIP3 H197305 3.110 5.904 9.323 1.4138 -2.8065 -0.9781 13577TIP3 H297306 3.209 5.993 9.250 -0.2972 0.9382 0.9945 13578TIP3 OH297307 3.017 8.211 3.074 0.6825 -0.8587 0.0775 13578TIP3 H197308 3.082 8.271 3.038 0.9862 -1.3955 -0.2979 13578TIP3 H297309 3.068 8.135 3.104 0.3822 -0.6073 1.2551 13579TIP3 OH297310 7.800 10.980 3.513 -0.3310 0.2266 -0.2090 13579TIP3 H197311 7.766 11.058 3.468 -0.3128 -0.2177 -1.0105 13579TIP3 H297312 7.778 10.908 3.454 -0.0165 -0.3306 0.3550 13580TIP3 OH297313 0.848 5.698 1.525 -0.6166 0.2554 0.1909 13580TIP3 H197314 0.755 5.690 1.547 -0.3216 -2.1294 0.9478 13580TIP3 H297315 0.890 5.728 1.605 -0.4484 -1.3005 0.7224 13581TIP3 OH297316 3.069 1.964 3.904 -0.0138 -0.1915 -0.5000 13581TIP3 H197317 3.033 2.029 3.963 0.5334 0.0914 -0.4654 13581TIP3 H297318 3.160 1.952 3.934 -0.1159 -0.9982 -0.4761 13582TIP3 OH297319 8.204 5.102 9.820 -0.0019 0.0095 -0.0375 13582TIP3 H197320 8.217 5.178 9.876 1.2488 0.6341 -1.1321 13582TIP3 H297321 8.250 5.031 9.865 1.0876 0.5331 -0.3057 13583TIP3 OH297322 7.970 0.810 8.924 0.1918 -0.6179 -0.5463 13583TIP3 H197323 7.996 0.890 8.969 -0.0072 0.7446 -2.7184 13583TIP3 H297324 7.988 0.740 8.987 -1.3502 1.2303 2.1540 13584TIP3 OH297325 3.419 3.960 2.188 0.5084 -0.4767 -0.5663 13584TIP3 H197326 3.364 3.970 2.265 -0.9414 0.0503 -1.6098 13584TIP3 H297327 3.387 3.880 2.146 1.5528 -0.9850 -0.4441 13585TIP3 OH297328 2.122 3.766 11.248 0.7324 -0.2677 -0.4525 13585TIP3 H197329 2.162 3.689 11.210 -1.0255 -1.3101 -0.2907 13585TIP3 H297330 2.108 3.825 11.174 -0.4527 -1.2722 -1.0589 13586TIP3 OH297331 5.596 3.953 1.363 -0.0313 -0.4116 0.4078 13586TIP3 H197332 5.632 4.040 1.380 1.3655 -0.7790 -0.5057 13586TIP3 H297333 5.599 3.944 1.268 -0.6933 -1.2496 0.4551 13587TIP3 OH297334 6.611 5.574 5.073 0.4891 0.1624 -0.6649 13587TIP3 H197335 6.637 5.652 5.024 -1.8056 -0.3133 -2.8840 13587TIP3 H297336 6.541 5.604 5.131 2.0610 0.3744 1.2500 13588TIP3 OH297337 11.105 10.237 11.495 0.3192 0.0546 -0.1471 13588TIP3 H197338 11.196 10.243 11.467 0.8821 -0.2052 1.5020 13588TIP3 H297339 11.080 10.327 11.516 -0.1538 0.2718 -1.5434 13589TIP3 OH297340 9.991 8.776 2.657 -0.2044 0.0654 0.4283 13589TIP3 H197341 9.968 8.706 2.718 1.0442 -2.3302 -1.6516 13589TIP3 H297342 10.002 8.732 2.573 2.1177 2.5458 -0.7214 13590TIP3 OH297343 11.141 9.290 0.825 -0.3275 0.9099 -0.4648 13590TIP3 H197344 11.127 9.320 0.915 0.1842 0.3245 -0.1778 13590TIP3 H297345 11.088 9.211 0.817 -0.7218 1.2093 -0.8228 13591TIP3 OH297346 10.525 11.172 10.588 -0.8327 -0.0577 0.2313 13591TIP3 H197347 10.587 11.134 10.525 -0.8528 0.3991 -0.0722 13591TIP3 H297348 10.460 11.104 10.601 0.5461 -1.1478 1.7535 13592TIP3 OH297349 11.666 0.202 12.295 0.1303 0.3139 -0.2282 13592TIP3 H197350 11.719 0.174 12.370 -2.8108 0.6989 2.1768 13592TIP3 H297351 11.624 0.122 12.264 -0.4897 0.5158 0.0851 13593TIP3 OH297352 0.944 0.197 11.253 0.0373 0.0670 -0.7680 13593TIP3 H197353 0.864 0.167 11.210 0.6838 0.3355 -2.2377 13593TIP3 H297354 0.914 0.253 11.324 -1.0804 0.9831 -1.9214 13594TIP3 OH297355 5.061 0.739 12.875 0.3744 -0.1544 -0.4996 13594TIP3 H197356 4.986 0.680 12.867 1.1458 -1.0770 -1.0810 13594TIP3 H297357 5.055 0.797 12.799 -0.8647 1.1270 0.5171 13595TIP3 OH297358 4.210 9.304 12.255 -0.2638 0.2958 0.0673 13595TIP3 H197359 4.154 9.230 12.278 3.5947 -3.8049 -2.2129 13595TIP3 H297360 4.267 9.316 12.331 -1.0446 1.2479 0.5337 13596TIP3 OH297361 2.739 11.437 3.281 -0.3718 -0.8654 -0.8372 13596TIP3 H197362 2.805 11.392 3.228 0.1427 -2.1732 0.8385 13596TIP3 H297363 2.789 11.485 3.346 -1.0311 -1.2642 -0.0173 13597TIP3 OH297364 3.732 5.800 8.857 -0.7856 -0.3196 0.5334 13597TIP3 H197365 3.701 5.891 8.861 -0.6691 -0.1713 -1.2411 13597TIP3 H297366 3.801 5.796 8.922 -0.4789 1.0047 0.3258 13598TIP3 OH297367 9.865 4.598 1.212 -0.0553 0.2620 0.1745 13598TIP3 H197368 9.827 4.609 1.125 2.1653 3.4770 -0.5507 13598TIP3 H297369 9.793 4.615 1.272 -0.9220 1.2210 -1.0806 13599TIP3 OH297370 0.463 8.136 9.834 -0.2780 0.4678 -0.2754 13599TIP3 H197371 0.471 8.223 9.795 -0.3195 0.5089 -0.1910 13599TIP3 H297372 0.483 8.076 9.762 -3.0475 0.4413 -1.1617 13600TIP3 OH297373 11.513 11.728 2.513 -0.3181 0.2809 0.0348 13600TIP3 H197374 11.529 11.811 2.470 -2.4632 1.0538 0.6338 13600TIP3 H297375 11.563 11.733 2.595 -1.1323 1.3885 0.4869 13601TIP3 OH297376 0.894 1.265 3.360 -0.2190 0.3648 -0.2786 13601TIP3 H197377 0.837 1.342 3.358 0.3038 0.7939 0.6940 13601TIP3 H297378 0.866 1.217 3.438 1.1086 0.8948 0.5746 13602TIP3 OH297379 8.191 8.024 0.395 0.1983 0.1473 -0.1993 13602TIP3 H197380 8.122 8.087 0.372 0.4027 0.0352 -1.1934 13602TIP3 H297381 8.156 7.977 0.471 -1.2440 -0.5303 -1.2260 13603TIP3 OH297382 1.299 0.170 12.618 -0.2244 -0.1300 0.3096 13603TIP3 H197383 1.271 0.149 12.529 1.1131 0.1448 -0.2019 13603TIP3 H297384 1.275 0.262 12.630 1.3364 0.4234 -0.5208 13604TIP3 OH297385 10.809 4.088 11.363 -0.3081 0.5711 0.3725 13604TIP3 H197386 10.785 4.174 11.397 0.0000 0.6497 0.3954 13604TIP3 H297387 10.741 4.029 11.396 -1.1256 0.9789 -0.5255 13605TIP3 OH297388 2.102 9.634 13.047 0.3817 -0.5254 0.0396 13605TIP3 H197389 2.066 9.691 12.979 3.3127 0.3075 -0.9816 13605TIP3 H297390 2.158 9.574 12.999 2.8537 0.3397 1.6656 13606TIP3 OH297391 8.101 3.797 3.782 -0.5495 -0.3452 -0.4649 13606TIP3 H197392 8.190 3.829 3.791 -0.9125 0.5899 -0.0214 13606TIP3 H297393 8.105 3.705 3.807 0.0380 0.0477 0.9745 13607TIP3 OH297394 6.269 7.735 0.390 -0.4895 -0.0232 0.2264 13607TIP3 H197395 6.180 7.702 0.380 0.1077 -1.5840 -0.3118 13607TIP3 H297396 6.314 7.706 0.310 0.9281 -0.7448 1.2408 13608TIP3 OH297397 2.096 3.882 2.802 0.0916 -0.7137 -0.4991 13608TIP3 H197398 2.107 3.842 2.889 0.3903 -0.2375 -0.3172 13608TIP3 H297399 2.002 3.899 2.796 0.4235 2.5339 1.2355 13609TIP3 OH297400 2.938 1.647 10.420 -0.0651 0.6433 0.0131 13609TIP3 H197401 2.861 1.632 10.365 0.0455 -0.9120 0.2419 13609TIP3 H297402 2.988 1.714 10.373 0.0970 -0.7413 -1.8891 13610TIP3 OH297403 1.083 6.702 3.873 -0.2190 0.1231 -0.1093 13610TIP3 H197404 1.099 6.753 3.953 -0.7671 2.9288 -1.6496 13610TIP3 H297405 0.988 6.703 3.863 -0.1092 0.5971 -1.2321 13611TIP3 OH297406 11.222 10.180 11.177 -0.8024 0.5812 0.2700 13611TIP3 H197407 11.273 10.213 11.251 -0.7902 1.9292 -0.3153 13611TIP3 H297408 11.205 10.257 11.123 -0.2215 -0.4731 -1.5021 13612TIP3 OH297409 0.049 5.725 2.091 0.0594 -0.0849 -0.5680 13612TIP3 H197410 0.040 5.809 2.135 -0.9313 -0.4738 0.0139 13612TIP3 H297411 -0.006 5.732 2.013 0.1168 -0.1321 -0.6129 13613TIP3 OH297412 2.492 5.060 2.409 0.0715 0.3511 0.1296 13613TIP3 H197413 2.521 4.969 2.421 1.2256 0.8004 1.0052 13613TIP3 H297414 2.424 5.055 2.343 0.4083 -1.1086 -0.1471 13614TIP3 OH297415 6.811 9.296 10.507 -0.3147 0.0901 -0.0908 13614TIP3 H197416 6.808 9.346 10.588 -1.6425 0.6004 -0.4326 13614TIP3 H297417 6.861 9.217 10.529 -0.0109 0.5782 1.0117 13615TIP3 OH297418 10.418 7.873 3.742 0.1202 0.7405 0.6209 13615TIP3 H197419 10.346 7.935 3.728 -0.2005 0.3052 0.3083 13615TIP3 H297420 10.438 7.881 3.836 0.1751 1.4086 0.5564 13616TIP3 OH297421 3.169 5.777 3.709 0.2687 0.0363 -0.2059 13616TIP3 H197422 3.200 5.816 3.791 0.9152 -0.6955 -0.0918 13616TIP3 H297423 3.085 5.737 3.732 0.1785 0.3195 -0.0346 13617TIP3 OH297424 9.062 1.162 2.716 -0.1613 -0.3545 -0.7502 13617TIP3 H197425 9.088 1.127 2.801 0.6492 1.8541 0.0030 13617TIP3 H297426 9.135 1.219 2.691 -1.1907 0.4550 -2.0506 13618TIP3 OH297427 1.232 9.960 9.481 -0.0355 -0.6014 -0.0224 13618TIP3 H197428 1.199 9.888 9.536 -2.1928 0.2369 -0.1393 13618TIP3 H297429 1.201 10.039 9.525 1.8673 0.3011 -0.1811 13619TIP3 OH297430 5.288 5.470 8.710 -0.2408 0.5662 -0.1254 13619TIP3 H197431 5.370 5.480 8.758 0.2501 0.0486 -0.8394 13619TIP3 H297432 5.230 5.423 8.770 0.5901 -0.6799 -0.2647 13620TIP3 OH297433 0.600 3.250 11.171 -0.1990 0.7470 -0.7339 13620TIP3 H197434 0.544 3.322 11.199 1.4062 3.3323 -3.5380 13620TIP3 H297435 0.680 3.293 11.140 0.9008 -2.2471 -2.5005 13621TIP3 OH297436 7.921 2.362 10.580 0.2969 -0.0434 -0.0483 13621TIP3 H197437 7.878 2.276 10.578 3.4263 -1.7450 -1.7835 13621TIP3 H297438 7.910 2.396 10.491 2.8652 -0.8354 -0.7563 13622TIP3 OH297439 7.743 3.053 8.451 -0.4599 0.1502 0.6055 13622TIP3 H197440 7.655 3.057 8.414 -0.6454 -0.5328 0.9617 13622TIP3 H297441 7.761 3.143 8.479 -1.2873 0.1811 1.0819 13623TIP3 OH297442 9.207 6.519 2.060 -0.1034 -0.8631 -0.0511 13623TIP3 H197443 9.209 6.555 1.971 -1.1346 1.7933 0.8990 13623TIP3 H297444 9.297 6.491 2.076 0.2654 -0.7244 -1.6592 13624TIP3 OH297445 2.107 3.009 2.783 -0.4825 0.4475 0.3057 13624TIP3 H197446 2.179 2.947 2.792 0.6389 1.6084 -0.4468 13624TIP3 H297447 2.034 2.967 2.829 1.0260 -0.1580 2.3199 13625TIP3 OH297448 7.295 0.255 11.678 -0.6965 0.5675 -0.1181 13625TIP3 H197449 7.295 0.298 11.763 1.4830 1.5030 -0.5282 13625TIP3 H297450 7.296 0.161 11.699 0.7725 0.7817 0.9572 13626TIP3 OH297451 7.377 8.128 12.723 0.4318 0.4095 0.0963 13626TIP3 H197452 7.391 8.186 12.797 -1.2291 0.4338 0.4386 13626TIP3 H297453 7.438 8.056 12.737 0.5390 0.6943 1.1915 13627TIP3 OH297454 4.791 6.928 9.928 -0.4069 0.1761 -0.4064 13627TIP3 H197455 4.721 6.975 9.884 0.4177 0.6478 -1.2632 13627TIP3 H297456 4.833 6.877 9.858 0.5486 0.4659 -0.0577 13628TIP3 OH297457 10.660 9.781 2.498 -0.4334 1.1314 0.2738 13628TIP3 H197458 10.751 9.768 2.524 -0.9949 -1.1800 1.3011 13628TIP3 H297459 10.616 9.809 2.578 -0.9496 0.5053 0.2143 13629TIP3 OH297460 6.292 8.299 9.026 -0.3369 -0.5097 0.2904 13629TIP3 H197461 6.268 8.285 9.117 -0.1872 -1.5077 0.1902 13629TIP3 H297462 6.238 8.236 8.977 0.1867 -0.5777 -0.2186 13630TIP3 OH297463 10.593 9.669 9.185 -0.3206 -0.4476 -0.5796 13630TIP3 H197464 10.575 9.646 9.276 -1.5118 -1.9122 -1.1503 13630TIP3 H297465 10.688 9.662 9.177 -0.0428 1.0254 0.8610 13631TIP3 OH297466 3.083 10.719 1.087 0.3603 0.2863 0.2849 13631TIP3 H197467 3.094 10.754 1.175 2.2236 0.9878 -0.1758 13631TIP3 H297468 3.172 10.700 1.058 -0.1958 0.2680 -1.5201 13632TIP3 OH297469 10.110 3.510 11.782 -0.4214 0.1999 0.5495 13632TIP3 H197470 10.162 3.477 11.855 -2.4816 0.4158 2.2239 13632TIP3 H297471 10.020 3.510 11.815 -1.3481 1.0126 -1.7620 13633TIP3 OH297472 7.617 9.475 3.055 -0.3370 0.1478 0.3467 13633TIP3 H197473 7.522 9.490 3.058 -0.2975 0.2340 1.2749 13633TIP3 H297474 7.655 9.562 3.051 -0.3310 0.0968 -1.9803 13634TIP3 OH297475 1.520 7.020 11.782 0.2508 0.0180 0.0154 13634TIP3 H197476 1.569 6.948 11.822 0.7294 0.2163 -0.2099 13634TIP3 H297477 1.588 7.080 11.749 -0.1040 -0.6821 -2.1358 13635TIP3 OH297478 1.953 7.234 1.362 0.0121 -0.2455 -0.0845 13635TIP3 H197479 2.044 7.238 1.330 0.1419 1.6902 0.4333 13635TIP3 H297480 1.959 7.253 1.455 -0.8552 -1.0088 0.1392 13636TIP3 OH297481 8.411 0.378 1.605 0.9447 0.2477 -0.3110 13636TIP3 H197482 8.499 0.401 1.574 1.7422 1.2170 2.3967 13636TIP3 H297483 8.426 0.305 1.665 -0.0793 0.4553 0.2138 13637TIP3 OH297484 5.796 4.053 3.464 0.2957 0.6959 0.3901 13637TIP3 H197485 5.730 4.008 3.516 0.2614 0.9333 0.5544 13637TIP3 H297486 5.746 4.094 3.393 0.3749 0.1481 0.0117 13638TIP3 OH297487 6.983 5.559 12.934 -0.2551 0.0317 0.6207 13638TIP3 H197488 7.052 5.623 12.918 1.5013 -0.6640 4.4571 13638TIP3 H297489 6.944 5.586 13.017 -1.9739 -1.8391 0.4853 13639TIP3 OH297490 2.740 10.835 8.580 -0.1553 0.4666 -0.0913 13639TIP3 H197491 2.743 10.744 8.550 0.1481 -0.3370 2.2253 13639TIP3 H297492 2.828 10.869 8.564 -0.4397 0.6024 -1.5468 13640TIP3 OH297493 2.742 7.212 0.053 -0.0661 0.1866 0.3804 13640TIP3 H197494 2.680 7.256 0.111 -0.0515 1.2039 -0.3397 13640TIP3 H297495 2.734 7.259 -0.030 1.1188 -0.1544 0.0521 13641TIP3 OH297496 4.024 5.414 11.832 -0.1695 -0.4397 -0.3522 13641TIP3 H197497 4.034 5.462 11.749 -0.5177 -1.1274 -0.7982 13641TIP3 H297498 3.930 5.396 11.838 -0.2671 0.3272 0.6091 13642TIP3 OH297499 1.705 1.054 9.415 0.0856 -0.0032 0.0507 13642TIP3 H197500 1.752 0.972 9.433 -1.8938 -0.8046 1.9223 13642TIP3 H297501 1.622 1.026 9.377 -0.4624 1.1773 0.3535 13643TIP3 OH297502 11.788 6.771 4.295 -0.0832 0.0102 -0.1597 13643TIP3 H197503 11.700 6.734 4.290 0.1319 -0.6201 0.4627 13643TIP3 H297504 11.825 6.732 4.374 1.1269 -0.5280 -0.9736 13644TIP3 OH297505 8.403 0.848 11.166 -0.2255 -0.2876 -0.5065 13644TIP3 H197506 8.418 0.848 11.071 0.1962 0.0842 -0.4434 13644TIP3 H297507 8.491 0.853 11.204 -0.3815 -0.6228 -0.0914 13645TIP3 OH297508 6.924 0.744 9.739 -0.1528 0.4985 -0.2803 13645TIP3 H197509 6.924 0.782 9.651 0.2954 0.8862 -0.1164 13645TIP3 H297510 6.992 0.676 9.736 -1.0651 -0.4327 -0.6225 13646TIP3 OH297511 8.189 0.142 10.149 0.3169 0.3236 -0.5679 13646TIP3 H197512 8.174 0.156 10.056 0.8428 0.6809 -0.6004 13646TIP3 H297513 8.196 0.230 10.186 0.3191 0.1823 -0.2248 13647TIP3 OH297514 2.573 11.282 0.277 -0.2784 -0.0372 -0.2825 13647TIP3 H197515 2.605 11.359 0.229 -0.3535 0.1286 -0.0698 13647TIP3 H297516 2.478 11.286 0.266 -0.2513 -0.3406 -0.6334 13648TIP3 OH297517 4.352 3.856 12.211 0.1596 -0.3062 0.0492 13648TIP3 H197518 4.439 3.893 12.195 0.4874 -0.7101 0.8589 13648TIP3 H297519 4.354 3.772 12.165 -0.7825 0.8580 -2.2770 13649TIP3 OH297520 6.712 2.148 3.654 -0.3140 0.2832 -0.1771 13649TIP3 H197521 6.727 2.090 3.580 -0.7068 0.3208 -0.2896 13649TIP3 H297522 6.698 2.234 3.615 0.2665 0.4567 -0.0111 13650TIP3 OH297523 8.581 2.283 8.722 -0.1051 1.3250 0.2634 13650TIP3 H197524 8.549 2.367 8.690 -0.3974 0.5158 -1.7303 13650TIP3 H297525 8.508 2.222 8.706 0.5513 0.4583 0.4740 13651TIP3 OH297526 0.538 8.646 13.057 -1.2918 -0.0359 0.0415 13651TIP3 H197527 0.458 8.607 13.092 -0.7520 -1.3788 -0.1865 13651TIP3 H297528 0.556 8.597 12.977 -0.5196 0.5950 -0.1854 13652TIP3 OH297529 10.906 8.313 0.733 0.4049 0.2578 -0.1285 13652TIP3 H197530 10.988 8.323 0.684 0.5598 -0.6070 -0.0625 13652TIP3 H297531 10.925 8.353 0.818 0.9392 -0.3888 0.0668 13653TIP3 OH297532 3.989 5.892 3.684 0.0693 0.3215 -0.2325 13653TIP3 H197533 4.063 5.946 3.658 0.1239 0.3746 0.0283 13653TIP3 H297534 4.006 5.807 3.644 1.1709 -0.1991 1.2437 13654TIP3 OH297535 6.940 1.747 1.912 0.0507 0.5029 0.6334 13654TIP3 H197536 6.855 1.774 1.877 0.5504 0.1905 -0.8908 13654TIP3 H297537 6.924 1.735 2.006 -0.7890 3.7051 1.0464 13655TIP3 OH297538 6.360 0.403 2.893 -0.1396 -0.3178 0.4242 13655TIP3 H197539 6.448 0.370 2.878 -0.4157 -1.4346 1.1036 13655TIP3 H297540 6.353 0.411 2.988 -0.5647 0.3547 0.3394 13656TIP3 OH297541 1.258 0.505 0.840 0.5669 -0.1913 -0.5646 13656TIP3 H197542 1.202 0.581 0.859 4.0412 2.5462 -0.2341 13656TIP3 H297543 1.223 0.469 0.759 -3.3043 -0.5214 1.0337 13657TIP3 OH297544 10.948 0.769 12.812 -0.1140 0.2585 0.4455 13657TIP3 H197545 10.885 0.704 12.780 0.9689 -0.6448 0.0687 13657TIP3 H297546 10.949 0.757 12.907 1.5246 -1.7174 0.2465 13658TIP3 OH297547 6.494 9.702 4.077 0.0946 0.0241 0.2938 13658TIP3 H197548 6.534 9.773 4.128 0.6936 -0.0357 -0.0843 13658TIP3 H297549 6.420 9.744 4.034 1.0878 0.7198 -0.8032 13659TIP3 OH297550 7.677 8.212 11.865 -0.2704 0.5858 -0.6359 13659TIP3 H197551 7.729 8.168 11.798 -1.4194 0.4728 -1.4945 13659TIP3 H297552 7.721 8.192 11.948 -0.3895 -1.6411 -1.0589 13660TIP3 OH297553 0.621 0.004 13.187 0.4519 -0.0538 -0.1991 13660TIP3 H197554 0.599 0.005 13.094 0.1653 -2.0956 -0.1945 13660TIP3 H297555 0.688 0.071 13.197 1.8823 -1.0942 -2.2517 13661TIP3 OH297556 6.209 7.518 4.931 -0.3244 -0.4160 -0.4490 13661TIP3 H197557 6.190 7.597 4.982 -0.6984 -0.3220 -0.7325 13661TIP3 H297558 6.168 7.534 4.846 1.5021 0.0481 -1.2906 13662TIP3 OH297559 6.808 6.131 12.138 -0.1017 0.2298 0.5986 13662TIP3 H197560 6.779 6.204 12.084 1.2111 -1.4795 -2.7299 13662TIP3 H297561 6.902 6.123 12.120 -0.2577 -2.4680 0.4808 13663TIP3 OH297562 7.482 5.763 3.653 -0.3904 -0.0928 0.2101 13663TIP3 H197563 7.487 5.801 3.565 2.5687 1.1750 0.7886 13663TIP3 H297564 7.467 5.838 3.710 0.3162 -0.4948 0.9549 13664TIP3 OH297565 2.293 9.083 12.193 0.8419 -0.6815 0.4802 13664TIP3 H197566 2.212 9.032 12.185 0.5516 -0.6261 2.6335 13664TIP3 H297567 2.358 9.021 12.226 1.1043 -0.2108 0.8632 13665TIP3 OH297568 10.182 9.286 12.917 -0.2193 0.0814 -0.1689 13665TIP3 H197569 10.144 9.334 12.843 1.0433 -0.6204 -1.3047 13665TIP3 H297570 10.276 9.304 12.913 0.1491 -1.5740 0.0227 13666TIP3 OH297571 2.156 2.840 3.337 -0.3160 0.6174 -0.1967 13666TIP3 H197572 2.241 2.797 3.328 -1.3038 -0.9626 -2.7894 13666TIP3 H297573 2.174 2.932 3.319 0.5726 -0.0217 -2.9219 13667TIP3 OH297574 0.009 5.258 1.098 0.4213 0.1150 0.4178 13667TIP3 H197575 0.032 5.198 1.169 0.3902 -1.8071 -1.1165 13667TIP3 H297576 0.080 5.247 1.034 -0.5562 0.2985 -0.7215 13668TIP3 OH297577 10.214 9.258 9.864 -0.3610 0.9940 0.0439 13668TIP3 H197578 10.275 9.259 9.938 0.8668 0.0086 -0.9184 13668TIP3 H297579 10.139 9.207 9.895 -0.4063 1.6064 0.9922 13669TIP3 OH297580 0.107 4.328 9.166 -1.0508 -0.6526 -0.1110 13669TIP3 H197581 0.104 4.385 9.243 -2.6149 -0.1648 -0.5049 13669TIP3 H297582 0.140 4.384 9.096 -0.4646 -0.8569 -0.0040 13670TIP3 OH297583 6.726 2.730 0.675 -0.3227 0.3004 -0.0928 13670TIP3 H197584 6.706 2.808 0.623 -1.1454 -0.9914 -1.7896 13670TIP3 H297585 6.641 2.692 0.696 -0.0054 0.6189 2.0275 13671TIP3 OH297586 4.598 11.088 5.092 -0.1909 -0.4703 -0.1441 13671TIP3 H197587 4.604 10.993 5.086 1.9606 -0.4983 1.2977 13671TIP3 H297588 4.612 11.107 5.185 -0.4772 1.2673 -0.4259 13672TIP3 OH297589 7.983 10.591 1.395 0.1227 -0.3765 0.6599 13672TIP3 H197590 7.943 10.661 1.448 -0.4882 0.6164 -1.0475 13672TIP3 H297591 7.914 10.524 1.389 0.3173 -0.6504 1.3890 13673TIP3 OH297592 9.994 8.245 13.136 0.1401 -0.0944 0.0356 13673TIP3 H197593 9.980 8.311 13.068 0.2369 1.7859 1.7272 13673TIP3 H297594 10.078 8.269 13.176 -0.2216 -0.7231 1.2414 13674TIP3 OH297595 3.117 7.747 12.590 -0.2531 0.2832 -0.0828 13674TIP3 H197596 3.112 7.721 12.682 -1.4229 -2.2045 -0.7658 13674TIP3 H297597 3.064 7.683 12.544 1.0326 0.9096 -2.6226 13675TIP3 OH297598 5.444 9.392 1.885 -0.0959 -0.6792 -0.3470 13675TIP3 H197599 5.478 9.406 1.797 -0.2298 -1.3810 -0.5112 13675TIP3 H297600 5.370 9.332 1.874 -0.4589 -0.3482 0.1791 13676TIP3 OH297601 0.191 7.374 2.553 0.5956 0.2221 -0.1884 13676TIP3 H197602 0.240 7.453 2.577 0.7277 -0.1811 0.9090 13676TIP3 H297603 0.254 7.321 2.504 1.3625 -0.3792 1.3771 13677TIP3 OH297604 11.193 6.095 11.113 -0.3576 -0.3510 0.2606 13677TIP3 H197605 11.135 6.169 11.131 0.9253 0.8441 -0.3072 13677TIP3 H297606 11.264 6.105 11.177 0.5013 -0.3122 -0.6859 13678TIP3 OH297607 10.438 1.731 1.081 -0.1721 -0.3003 0.1964 13678TIP3 H197608 10.429 1.707 0.989 -0.5222 0.5502 0.0058 13678TIP3 H297609 10.349 1.752 1.110 0.0158 0.0070 0.5695 13679TIP3 OH297610 8.663 8.244 0.355 -0.1714 0.1022 0.4576 13679TIP3 H197611 8.616 8.325 0.336 1.8724 1.3306 0.3841 13679TIP3 H297612 8.712 8.263 0.435 2.4687 -0.0312 -1.0084 13680TIP3 OH297613 10.334 11.213 3.202 -0.3106 0.1881 0.2114 13680TIP3 H197614 10.336 11.118 3.193 -0.9146 0.2411 -0.5429 13680TIP3 H297615 10.320 11.246 3.113 2.5969 1.1164 0.0041 13681TIP3 OH297616 11.258 4.637 8.721 0.3781 -0.0205 0.4146 13681TIP3 H197617 11.164 4.618 8.724 0.5057 -0.7484 0.0489 13681TIP3 H297618 11.267 4.703 8.652 0.2703 -0.9060 -0.4837 13682TIP3 OH297619 6.989 6.806 1.846 -0.6949 -0.6222 0.2944 13682TIP3 H197620 7.028 6.771 1.766 0.6510 0.7765 0.2871 13682TIP3 H297621 7.025 6.751 1.916 1.4740 0.6859 0.2972 13683TIP3 OH297622 11.603 8.368 10.481 -0.0398 -0.3756 0.2203 13683TIP3 H197623 11.660 8.335 10.550 -0.0816 0.7601 0.8234 13683TIP3 H297624 11.544 8.429 10.526 0.5087 1.0698 -0.9480 13684TIP3 OH297625 2.472 1.958 12.496 0.7368 -0.3801 -0.2656 13684TIP3 H197626 2.550 2.007 12.523 1.2720 -1.1035 -0.4805 13684TIP3 H297627 2.485 1.941 12.403 0.5940 -1.0010 -0.1751 13685TIP3 OH297628 0.123 5.985 2.543 -0.1985 -0.0543 0.1123 13685TIP3 H197629 0.054 6.017 2.601 0.2347 1.4935 -0.1864 13685TIP3 H297630 0.093 6.010 2.455 -0.0140 -0.8267 -0.1824 13686TIP3 OH297631 0.957 7.288 0.807 0.4973 -0.1663 0.1459 13686TIP3 H197632 0.905 7.268 0.729 0.8882 2.2712 -0.8596 13686TIP3 H297633 1.034 7.232 0.801 0.0263 -0.7373 -0.6793 13687TIP3 OH297634 2.951 7.146 12.881 0.2754 -0.0464 0.2934 13687TIP3 H197635 3.030 7.108 12.920 0.8113 0.1643 -0.5418 13687TIP3 H297636 2.910 7.074 12.835 0.8720 0.1894 -0.6365 13688TIP3 OH297637 11.641 4.142 3.556 0.2726 -0.0015 0.5189 13688TIP3 H197638 11.567 4.202 3.559 0.2505 0.1611 -1.7790 13688TIP3 H297639 11.700 4.178 3.490 0.8124 -1.8522 -0.0923 13689TIP3 OH297640 4.956 6.698 9.432 0.2649 0.0706 0.1013 13689TIP3 H197641 4.929 6.765 9.369 1.3913 1.0114 0.5770 13689TIP3 H297642 4.948 6.616 9.385 0.7395 0.7223 -1.1678 13690TIP3 OH297643 6.388 4.957 0.473 0.0612 -0.0137 -0.0315 13690TIP3 H197644 6.438 4.896 0.419 1.4230 1.2112 -0.2423 13690TIP3 H297645 6.371 4.910 0.554 -1.3980 -1.6368 -1.2115 13691TIP3 OH297646 8.909 0.601 12.641 0.2677 0.5652 0.5571 13691TIP3 H197647 8.866 0.534 12.694 -0.7684 1.7095 1.2452 13691TIP3 H297648 8.947 0.661 12.706 2.3528 -0.0471 -0.0405 13692TIP3 OH297649 1.144 11.434 1.299 -0.5632 -0.0277 1.2257 13692TIP3 H197650 1.218 11.374 1.313 -0.6335 -0.6031 -0.6058 13692TIP3 H297651 1.076 11.379 1.260 -0.9333 1.0765 0.2673 13693TIP3 OH297652 7.964 2.977 0.547 -0.6504 0.2116 -0.0119 13693TIP3 H197653 7.947 2.882 0.546 0.2566 0.0392 -1.1074 13693TIP3 H297654 8.057 2.984 0.571 0.1586 0.6202 -2.8543 13694TIP3 OH297655 4.651 6.874 3.432 0.1416 -0.3028 0.4202 13694TIP3 H197656 4.626 6.934 3.361 -0.8704 -1.5495 -0.3080 13694TIP3 H297657 4.630 6.787 3.399 -1.0402 -0.8832 2.5312 13695TIP3 OH297658 9.253 9.142 1.834 0.1721 -0.2708 0.6048 13695TIP3 H197659 9.305 9.141 1.915 2.3787 -0.2204 -0.7194 13695TIP3 H297660 9.319 9.148 1.764 -1.6667 -0.1452 -1.1930 13696TIP3 OH297661 4.871 0.259 9.271 -0.1344 0.3593 0.8121 13696TIP3 H197662 4.852 0.314 9.195 -1.4274 -1.7602 -0.4751 13696TIP3 H297663 4.807 0.287 9.337 -1.1443 0.0860 -0.0185 13697TIP3 OH297664 5.588 0.235 13.147 -0.4461 0.2779 -0.0831 13697TIP3 H197665 5.541 0.318 13.136 1.0482 1.0771 -0.6706 13697TIP3 H297666 5.558 0.181 13.075 -1.7434 0.1274 0.5361 13698TIP3 OH297667 6.556 7.585 9.825 0.7395 -0.1289 0.4714 13698TIP3 H197668 6.488 7.519 9.837 0.4720 0.0163 -0.2028 13698TIP3 H297669 6.519 7.647 9.762 1.2240 0.3331 0.6299 13699TIP3 OH297670 10.075 10.767 8.464 -0.3275 -0.4102 -0.0636 13699TIP3 H197671 10.152 10.824 8.469 -0.6203 -0.1463 2.7000 13699TIP3 H297672 10.109 10.682 8.437 0.5686 0.2294 -1.0382 13700TIP3 OH297673 0.714 3.433 4.806 0.5811 0.5901 0.4081 13700TIP3 H197674 0.769 3.487 4.749 0.1172 -0.2569 -0.8914 13700TIP3 H297675 0.632 3.482 4.812 0.5034 0.5039 0.0497 13701TIP3 OH297676 9.655 4.960 2.628 -0.1872 0.1041 -0.0819 13701TIP3 H197677 9.743 4.994 2.614 -0.4253 0.1756 -1.5840 13701TIP3 H297678 9.597 5.032 2.603 -0.6790 -0.0302 0.6449 13702TIP3 OH297679 11.540 9.553 12.262 -0.1336 -0.4749 -0.1381 13702TIP3 H197680 11.544 9.632 12.316 1.2635 -0.8250 0.3350 13702TIP3 H297681 11.496 9.488 12.317 1.3353 -0.8455 0.6597 13703TIP3 OH297682 6.422 4.604 2.058 0.1281 0.6713 0.3638 13703TIP3 H197683 6.383 4.525 2.020 0.0555 0.9623 -0.1713 13703TIP3 H297684 6.366 4.675 2.028 -0.2559 0.8587 1.4609 13704TIP3 OH297685 5.581 2.665 12.683 0.0177 -0.0644 -0.1355 13704TIP3 H197686 5.532 2.747 12.673 0.3276 0.3097 1.2533 13704TIP3 H297687 5.616 2.648 12.595 -0.3669 1.0885 -0.5294 13705TIP3 OH297688 7.455 8.612 3.662 0.4078 0.0877 0.0367 13705TIP3 H197689 7.512 8.654 3.726 -0.0648 -0.5221 0.8707 13705TIP3 H297690 7.514 8.556 3.611 0.6644 -0.0112 0.4404 13706TIP3 OH297691 11.213 5.483 3.392 0.2100 0.1781 -0.5898 13706TIP3 H197692 11.183 5.414 3.451 -0.7477 1.4300 0.4276 13706TIP3 H297693 11.274 5.535 3.445 -2.6217 2.8879 0.3088 13707TIP3 OH297694 4.476 5.301 2.450 -0.0344 0.5325 -0.1266 13707TIP3 H197695 4.439 5.232 2.395 1.6237 -0.9592 0.5128 13707TIP3 H297696 4.474 5.264 2.539 -1.7812 2.5047 0.7360 13708TIP3 OH297697 8.873 3.415 8.108 -0.2655 0.9232 -0.2332 13708TIP3 H197698 8.923 3.469 8.170 -0.3553 0.6754 0.0567 13708TIP3 H297699 8.940 3.374 8.053 -0.0674 -0.1354 0.7396 13709TIP3 OH297700 5.503 7.483 1.475 -0.0621 0.0790 0.0513 13709TIP3 H197701 5.504 7.415 1.407 -0.5423 0.5888 -0.4772 13709TIP3 H297702 5.594 7.489 1.504 0.2413 0.2059 -0.9063 13710TIP3 OH297703 3.535 4.390 10.376 -0.2956 0.6046 -0.3490 13710TIP3 H197704 3.606 4.418 10.433 -0.1402 0.8827 -0.6773 13710TIP3 H297705 3.460 4.378 10.435 0.3345 -0.8780 0.1727 13711TIP3 OH297706 11.294 1.593 0.492 -0.3023 -0.4391 -0.2185 13711TIP3 H197707 11.324 1.511 0.531 0.4703 -0.0099 0.1258 13711TIP3 H297708 11.207 1.574 0.458 -0.0111 -1.4747 -0.3992 13712TIP3 OH297709 2.862 6.230 10.718 0.8008 -0.2613 0.0081 13712TIP3 H197710 2.824 6.154 10.673 -1.5061 0.0913 1.2218 13712TIP3 H297711 2.833 6.305 10.666 -0.9705 0.0689 1.3726 13713TIP3 OH297712 10.205 5.041 2.352 0.2692 -0.0680 0.2913 13713TIP3 H197713 10.276 4.979 2.339 0.4504 -0.1471 1.4813 13713TIP3 H297714 10.248 5.126 2.366 -0.0287 0.7871 -3.2379 13714TIP3 OH297715 1.527 5.042 3.082 0.2062 -0.4449 0.5194 13714TIP3 H197716 1.549 5.135 3.080 0.4124 -0.4558 -2.0269 13714TIP3 H297717 1.432 5.039 3.084 0.2158 -0.2037 1.4637 13715TIP3 OH297718 11.317 11.667 9.798 0.4763 0.0351 -0.1090 13715TIP3 H197719 11.369 11.748 9.793 0.6204 -0.0798 -0.4946 13715TIP3 H297720 11.253 11.684 9.867 0.7358 0.3477 0.0582 13716TIP3 OH297721 8.352 5.192 2.672 0.2310 0.3851 0.2947 13716TIP3 H197722 8.370 5.241 2.592 -0.2772 0.1293 0.0240 13716TIP3 H297723 8.374 5.101 2.651 -0.3100 0.2470 0.3089 13717TIP3 OH297724 8.532 11.689 1.952 0.1274 0.1297 -0.0208 13717TIP3 H197725 8.624 11.667 1.936 0.3591 -0.4456 1.8377 13717TIP3 H297726 8.529 11.785 1.950 0.2019 0.1513 -2.6825 13718TIP3 OH297727 7.472 6.566 11.040 0.5125 -0.4373 0.0241 13718TIP3 H197728 7.440 6.519 10.963 0.2867 0.4560 -0.4475 13718TIP3 H297729 7.532 6.632 11.004 -0.0372 0.3708 0.5577 13719TIP3 OH297730 4.677 6.495 3.882 0.6548 -0.1645 -0.5734 13719TIP3 H197731 4.603 6.551 3.906 -0.5363 -2.3882 1.3527 13719TIP3 H297732 4.660 6.471 3.790 -0.3331 0.3754 -0.5389 13720TIP3 OH297733 4.774 1.669 11.064 -0.5091 0.2377 -0.3097 13720TIP3 H197734 4.822 1.600 11.018 2.4606 1.4751 0.7570 13720TIP3 H297735 4.752 1.630 11.149 -0.1663 0.1368 -0.2677 13721TIP3 OH297736 11.628 5.201 13.062 0.2178 0.3582 -0.1178 13721TIP3 H197737 11.622 5.106 13.051 -1.1774 0.5836 -1.5485 13721TIP3 H297738 11.722 5.219 13.059 0.4850 -0.9328 -0.1873 13722TIP3 OH297739 0.227 6.095 11.808 0.1023 -0.0201 -0.1490 13722TIP3 H197740 0.204 6.060 11.722 0.6461 -0.4362 -0.1275 13722TIP3 H297741 0.157 6.158 11.828 0.0695 0.2136 -0.9720 13723TIP3 OH297742 0.532 11.690 0.239 -0.2219 -0.4006 -0.1243 13723TIP3 H197743 0.546 11.714 0.147 0.0851 -0.8348 -0.1951 13723TIP3 H297744 0.553 11.770 0.288 -0.0263 -0.2757 -0.4085 13724TIP3 OH297745 8.396 9.960 3.442 0.1722 -0.1977 0.2091 13724TIP3 H197746 8.407 9.869 3.416 -0.4552 -0.3708 0.5511 13724TIP3 H297747 8.475 9.980 3.492 -0.0305 -0.7786 0.7729 13725TIP3 OH297748 1.112 10.118 0.202 0.2723 -0.2376 -0.1822 13725TIP3 H197749 1.041 10.164 0.157 1.4905 1.2308 -0.7303 13725TIP3 H297750 1.087 10.026 0.200 -2.4796 0.3646 1.2799 13726TIP3 OH297751 6.642 2.724 1.411 -0.5052 -0.6560 -0.0046 13726TIP3 H197752 6.615 2.656 1.473 0.3144 -0.9322 0.0685 13726TIP3 H297753 6.700 2.679 1.349 0.1361 -0.0155 0.1046 13727TIP3 OH297754 10.275 3.942 12.304 0.0357 -1.0912 0.5206 13727TIP3 H197755 10.214 3.901 12.244 0.5898 -0.0844 -0.7829 13727TIP3 H297756 10.227 3.950 12.386 -1.3361 -0.9369 -0.2802 13728TIP3 OH297757 3.154 8.110 1.741 -0.3923 -0.4567 0.2832 13728TIP3 H197758 3.230 8.168 1.747 -0.4142 -0.4447 0.4543 13728TIP3 H297759 3.080 8.168 1.723 -0.1838 -0.5841 -1.0867 13729TIP3 OH297760 2.918 8.013 1.550 -0.3345 -0.4009 0.3281 13729TIP3 H197761 2.893 7.950 1.617 0.7997 -1.0110 0.2162 13729TIP3 H297762 2.999 7.977 1.513 1.8447 2.3328 1.9850 13730TIP3 OH297763 10.307 3.918 9.314 -0.0224 -0.0901 -0.2638 13730TIP3 H197764 10.306 3.875 9.400 -2.7838 2.3435 1.1104 13730TIP3 H297765 10.360 3.997 9.328 -0.3041 0.2047 -0.8488 13731TIP3 OH297766 11.337 4.315 10.309 0.3562 -0.0396 0.6771 13731TIP3 H197767 11.295 4.391 10.348 1.1578 0.9169 -0.2624 13731TIP3 H297768 11.425 4.344 10.287 0.1516 -0.6934 -1.2453 13732TIP3 OH297769 8.792 0.988 11.092 1.1209 0.6002 -0.4337 13732TIP3 H197770 8.780 0.929 11.167 -0.4606 -0.5703 -1.5244 13732TIP3 H297771 8.858 0.945 11.038 2.0678 1.3111 0.1318 13733TIP3 OH297772 4.885 9.035 1.787 -0.1499 0.3456 -0.4419 13733TIP3 H197773 4.943 8.959 1.782 0.9109 1.0228 0.7776 13733TIP3 H297774 4.945 9.110 1.797 -1.2101 1.0415 1.1516 13734TIP3 OH297775 1.654 11.594 12.405 0.2345 0.1038 -0.5972 13734TIP3 H197776 1.618 11.506 12.418 -1.3393 0.8667 0.5439 13734TIP3 H297777 1.642 11.611 12.312 0.4507 -0.8355 -0.8104 13735TIP3 OH297778 5.792 3.575 11.377 -0.8855 0.0289 0.1169 13735TIP3 H197779 5.701 3.568 11.349 -1.2413 0.5799 1.0880 13735TIP3 H297780 5.817 3.486 11.401 -1.2157 -0.0962 -0.0060 13736TIP3 OH297781 6.695 8.131 2.712 -0.1870 0.4599 0.5488 13736TIP3 H197782 6.726 8.216 2.744 1.0779 -0.2735 1.3415 13736TIP3 H297783 6.750 8.067 2.757 -0.9821 -0.7807 -0.1958 13737TIP3 OH297784 1.797 10.893 1.360 -0.0025 -0.0126 -0.2903 13737TIP3 H197785 1.749 10.967 1.398 -0.0538 -0.6526 0.9587 13737TIP3 H297786 1.879 10.930 1.329 -0.7059 0.8540 -1.1927 13738TIP3 OH297787 0.064 0.298 2.135 -0.3308 -0.3006 0.3327 13738TIP3 H197788 0.144 0.246 2.139 -0.4622 -0.4709 0.8469 13738TIP3 H297789 0.056 0.337 2.222 -0.7240 -0.1667 0.2394 13739TIP3 OH297790 2.799 1.021 10.754 0.0111 0.2042 0.4650 13739TIP3 H197791 2.779 0.953 10.690 -0.1675 1.7150 -1.1520 13739TIP3 H297792 2.869 1.073 10.714 0.4932 0.6988 1.8750 13740TIP3 OH297793 2.281 10.427 0.888 -0.0909 -0.0508 -0.6125 13740TIP3 H197794 2.302 10.371 0.814 0.9220 0.3685 -0.6547 13740TIP3 H297795 2.319 10.383 0.964 0.7421 0.5762 -0.6502 13741TIP3 OH297796 8.840 10.484 9.126 -0.1837 -0.3809 -0.1660 13741TIP3 H197797 8.844 10.391 9.149 0.0240 -0.2422 0.3481 13741TIP3 H297798 8.922 10.521 9.159 -1.5298 0.6023 2.3300 13742TIP3 OH297799 10.549 7.091 8.902 0.0572 -0.3902 0.2953 13742TIP3 H197800 10.526 7.183 8.918 -2.4340 -1.1285 1.3500 13742TIP3 H297801 10.520 7.074 8.813 0.1889 -0.2632 0.2265 13743TIP3 OH297802 7.141 9.638 12.334 -0.1998 -0.2600 0.2881 13743TIP3 H197803 7.074 9.578 12.301 -0.0885 -0.5743 0.6297 13743TIP3 H297804 7.160 9.606 12.422 -0.5478 0.6199 0.6860 13744TIP3 OH297805 4.615 1.002 1.668 -0.2461 -0.2580 0.3780 13744TIP3 H197806 4.638 1.038 1.583 1.6682 -0.2737 0.8540 13744TIP3 H297807 4.633 0.909 1.661 -1.8708 -0.5903 0.2440 13745TIP3 OH297808 1.369 6.641 10.172 0.5759 -0.0310 0.3606 13745TIP3 H197809 1.456 6.679 10.162 0.6055 -0.6380 -2.6324 13745TIP3 H297810 1.384 6.559 10.219 1.7013 -0.2724 -0.3723 13746TIP3 OH297811 4.438 0.040 1.249 -0.1150 -0.5388 0.0053 13746TIP3 H197812 4.480 0.091 1.318 -0.1099 -0.7508 0.1601 13746TIP3 H297813 4.463 -0.050 1.267 -0.1391 -0.5979 -0.2573 13747TIP3 OH297814 0.471 9.095 12.951 0.0228 -0.2511 0.0601 13747TIP3 H197815 0.547 9.039 12.934 0.0405 -0.1884 -0.0613 13747TIP3 H297816 0.498 9.182 12.925 1.3203 0.5777 3.6151 13748TIP3 OH297817 7.565 2.451 9.925 -0.0241 -0.1188 -0.0652 13748TIP3 H197818 7.493 2.475 9.867 0.0630 0.7854 0.1905 13748TIP3 H297819 7.641 2.494 9.889 0.3719 -0.9396 -0.2376 13749TIP3 OH297820 2.405 2.572 9.631 0.3481 -0.4941 -0.0392 13749TIP3 H197821 2.356 2.652 9.612 0.3407 -0.8490 -1.7191 13749TIP3 H297822 2.353 2.502 9.591 2.8149 -0.7221 -3.2072 13750TIP3 OH297823 2.095 7.821 10.344 0.3085 0.2921 0.1541 13750TIP3 H197824 2.150 7.850 10.271 -0.0255 -0.0583 -0.2384 13750TIP3 H297825 2.156 7.813 10.418 0.9472 -0.9007 -0.4786 13751TIP3 OH297826 8.264 4.814 1.446 0.4400 -0.3267 -0.5196 13751TIP3 H197827 8.193 4.784 1.389 -1.4119 0.2766 1.3193 13751TIP3 H297828 8.254 4.909 1.451 0.6312 -0.3433 0.6503 13752TIP3 OH297829 0.423 4.397 4.705 -0.3056 0.3296 0.2848 13752TIP3 H197830 0.475 4.358 4.776 -0.9586 0.2404 0.7199 13752TIP3 H297831 0.405 4.486 4.735 -0.1884 0.4470 0.0143 13753TIP3 OH297832 4.574 3.665 10.856 -0.2111 0.0332 -0.3661 13753TIP3 H197833 4.606 3.639 10.942 -2.9992 -1.6937 0.3005 13753TIP3 H297834 4.525 3.745 10.872 0.2463 0.3614 -0.5894 13754TIP3 OH297835 4.406 1.584 2.442 -0.2575 -1.0244 0.3355 13754TIP3 H197836 4.337 1.579 2.377 0.1634 -0.3256 -0.1804 13754TIP3 H297837 4.390 1.667 2.488 1.5083 0.3010 -1.2915 13755TIP3 OH297838 6.832 4.662 11.497 0.1112 -0.3130 1.0046 13755TIP3 H197839 6.859 4.589 11.551 -1.0367 -1.0897 0.5646 13755TIP3 H297840 6.737 4.666 11.506 -0.0856 -0.2440 -0.6500 13756TIP3 OH297841 5.043 1.064 1.678 -0.2121 0.7780 -0.5899 13756TIP3 H197842 5.096 1.047 1.756 -0.8291 -0.7915 -0.4848 13756TIP3 H297843 4.982 1.133 1.705 0.7811 1.5545 -0.2696 13757TIP3 OH297844 3.137 8.773 10.518 -0.3903 -0.3533 -0.5581 13757TIP3 H197845 3.109 8.818 10.438 -0.5111 2.0776 0.7502 13757TIP3 H297846 3.230 8.756 10.505 0.4986 3.2930 0.0666 13758TIP3 OH297847 4.518 3.343 0.117 -0.2645 -0.2431 -0.2345 13758TIP3 H197848 4.586 3.326 0.051 0.3205 0.0844 0.2769 13758TIP3 H297849 4.566 3.354 0.199 -0.9187 0.2272 0.0934 13759TIP3 OH297850 3.558 3.564 11.600 0.6688 0.1529 0.1846 13759TIP3 H197851 3.494 3.499 11.573 1.0337 0.0302 -0.4075 13759TIP3 H297852 3.575 3.546 11.692 1.4682 -1.1975 -0.1970 13760TIP3 OH297853 1.632 9.524 12.908 0.0215 -0.2541 0.1077 13760TIP3 H197854 1.556 9.468 12.925 -1.1571 0.4934 -2.3152 13760TIP3 H297855 1.601 9.587 12.843 2.0041 1.7201 0.9594 13761TIP3 OH297856 4.854 7.821 1.882 -0.1765 -0.0988 0.3528 13761TIP3 H197857 4.948 7.809 1.895 0.1736 1.2539 -0.7317 13761TIP3 H297858 4.824 7.737 1.847 0.5421 -0.6575 1.0213 13762TIP3 OH297859 9.447 9.338 3.157 -0.2698 0.1138 0.0513 13762TIP3 H197860 9.456 9.310 3.066 -0.1139 0.5493 -0.0705 13762TIP3 H297861 9.391 9.272 3.197 0.7739 -0.8257 -0.0148 13763TIP3 OH297862 10.295 10.492 0.289 -0.6644 -0.7444 0.3270 13763TIP3 H197863 10.284 10.400 0.315 -2.0342 -1.2410 -1.7654 13763TIP3 H297864 10.348 10.489 0.210 -0.8719 0.2558 0.1332 13764TIP3 OH297865 4.671 0.331 10.648 -0.3779 0.2675 -0.6622 13764TIP3 H197866 4.643 0.325 10.739 -2.2287 -0.7133 -1.2239 13764TIP3 H297867 4.701 0.421 10.638 -1.5988 0.8558 0.5552 13765TIP3 OH297868 10.288 3.511 7.882 -0.6390 -0.9116 0.2047 13765TIP3 H197869 10.218 3.556 7.929 1.4564 -0.4597 3.0940 13765TIP3 H297870 10.266 3.418 7.891 -0.6191 -0.8013 1.5991 13766TIP3 OH297871 2.350 8.016 1.516 0.1206 -0.9085 -0.2404 13766TIP3 H197872 2.339 8.083 1.449 -0.1487 0.3438 1.0091 13766TIP3 H297873 2.266 7.970 1.517 0.4862 -1.6526 -1.4705 13767TIP3 OH297874 10.905 8.492 11.391 -0.1627 0.5576 0.8073 13767TIP3 H197875 10.837 8.523 11.451 -0.9074 -0.2567 0.3883 13767TIP3 H297876 10.974 8.558 11.398 -0.6148 0.9383 1.8939 13768TIP3 OH297877 0.475 1.643 1.860 -0.4684 -0.4558 0.2356 13768TIP3 H197878 0.461 1.575 1.795 0.0918 -0.5232 0.1792 13768TIP3 H297879 0.448 1.724 1.816 1.0804 -0.3186 -0.5634 13769TIP3 OH297880 7.837 3.873 7.882 0.4169 0.0891 -0.4807 13769TIP3 H197881 7.842 3.940 7.814 0.7170 2.0167 1.3439 13769TIP3 H297882 7.914 3.888 7.937 -1.1524 0.3200 1.7732 13770TIP3 OH297883 11.318 2.205 2.980 -0.4204 -0.2538 0.3488 13770TIP3 H197884 11.401 2.251 2.968 -0.2550 0.1222 2.5085 13770TIP3 H297885 11.295 2.221 3.071 -2.2814 -1.3531 0.1232 13771TIP3 OH297886 5.111 1.858 9.336 -0.2503 -0.5371 0.1164 13771TIP3 H197887 5.186 1.812 9.297 0.0801 -0.0628 0.1858 13771TIP3 H297888 5.094 1.931 9.276 -0.7898 -0.7584 -0.0079 13772TIP3 OH297889 4.729 3.135 4.728 0.5947 0.3816 0.8604 13772TIP3 H197890 4.784 3.087 4.666 0.9758 -0.9686 2.1690 13772TIP3 H297891 4.706 3.216 4.683 4.1238 1.3131 0.4655 13773TIP3 OH297892 4.940 6.067 4.714 -0.0220 0.0185 -0.7906 13773TIP3 H197893 4.897 6.016 4.782 -1.6716 1.1575 -0.8951 13773TIP3 H297894 4.875 6.134 4.691 1.9237 1.9967 -0.8250 13774TIP3 OH297895 8.788 3.240 1.570 -0.5712 0.3021 0.2442 13774TIP3 H197896 8.811 3.206 1.484 -2.1414 -0.5159 0.1090 13774TIP3 H297897 8.868 3.231 1.622 0.6240 1.4707 -1.2891 13775TIP3 OH297898 8.638 0.017 1.317 -0.2722 -0.0246 0.0815 13775TIP3 H197899 8.732 0.035 1.326 -0.1165 -0.3425 -0.7636 13775TIP3 H297900 8.631 -0.032 1.235 -1.0216 -1.2858 0.8636 13776TIP3 OH297901 8.192 7.853 12.945 0.4843 0.1183 -0.1591 13776TIP3 H197902 8.130 7.784 12.967 0.0313 -0.0428 -1.8048 13776TIP3 H297903 8.137 7.929 12.926 0.8958 0.5070 0.2025 13777TIP3 OH297904 9.576 4.817 12.326 0.4511 0.1724 0.6670 13777TIP3 H197905 9.492 4.861 12.331 1.0876 1.2949 2.4309 13777TIP3 H297906 9.555 4.724 12.329 -0.7215 0.4367 1.3034 13778TIP3 OH297907 9.719 9.846 9.905 0.4734 0.1282 0.2004 13778TIP3 H197908 9.655 9.862 9.973 -0.4712 1.3415 -0.9111 13778TIP3 H297909 9.804 9.860 9.948 -0.0880 0.6877 1.1552 13779TIP3 OH297910 11.034 3.010 3.736 0.0328 -0.0737 -0.3919 13779TIP3 H197911 10.968 3.079 3.745 0.9437 0.9252 -1.1306 13779TIP3 H297912 11.075 3.005 3.823 -1.0811 -0.7888 0.1073 13780TIP3 OH297913 8.431 7.494 2.789 -0.1981 -0.0433 -0.5754 13780TIP3 H197914 8.519 7.465 2.812 0.6541 1.0193 -2.2551 13780TIP3 H297915 8.387 7.416 2.757 0.5895 -0.3421 -0.9565 13781TIP3 OH297916 8.919 4.275 12.872 0.2674 0.2140 0.1349 13781TIP3 H197917 9.005 4.293 12.911 -0.7555 0.1656 2.5635 13781TIP3 H297918 8.879 4.361 12.860 0.9810 0.2983 -1.8946 13782TIP3 OH297919 2.258 5.058 4.118 0.4335 -0.3361 0.3093 13782TIP3 H197920 2.182 5.088 4.167 1.3802 1.5551 0.7125 13782TIP3 H297921 2.263 5.117 4.043 0.5163 -1.5543 -0.6807 13783TIP3 OH297922 11.387 4.429 12.117 0.0561 0.4487 -0.4067 13783TIP3 H197923 11.296 4.432 12.086 -0.2868 -1.1295 0.3575 13783TIP3 H297924 11.400 4.339 12.144 1.8523 0.6670 -0.4366 13784TIP3 OH297925 11.114 5.567 11.332 -0.2240 0.6405 0.7086 13784TIP3 H197926 11.190 5.587 11.385 -0.0068 -0.0485 0.6667 13784TIP3 H297927 11.117 5.629 11.259 0.4404 0.4495 0.5714 13785TIP3 OH297928 0.977 10.543 1.400 -0.3795 0.3616 0.1712 13785TIP3 H197929 0.983 10.516 1.308 -1.4249 0.8151 -0.0488 13785TIP3 H297930 1.065 10.572 1.423 0.3490 -1.4963 -0.1166 13786TIP3 OH297931 10.564 3.495 8.777 -0.5061 0.4109 -0.3582 13786TIP3 H197932 10.525 3.422 8.729 1.6399 0.4482 -2.3431 13786TIP3 H297933 10.559 3.470 8.869 -2.7344 -0.7118 -0.7304 13787TIP3 OH297934 1.170 4.874 4.065 0.2487 -0.3808 -0.2524 13787TIP3 H197935 1.104 4.806 4.051 -0.8469 0.4883 0.5110 13787TIP3 H297936 1.253 4.826 4.068 -0.5224 -1.7444 0.5807 13788TIP3 OH297937 9.390 1.815 0.957 0.3526 -0.1875 0.0132 13788TIP3 H197938 9.335 1.741 0.930 1.1324 -1.0915 0.7917 13788TIP3 H297939 9.431 1.846 0.876 1.0824 -1.5219 -0.1633 13789TIP3 OH297940 7.140 4.801 9.762 -0.4802 -0.3152 0.2094 13789TIP3 H197941 7.100 4.730 9.812 0.3656 -0.5931 0.5027 13789TIP3 H297942 7.219 4.823 9.810 0.1358 -0.3044 -0.7669 13790TIP3 OH297943 11.420 3.491 8.976 0.0409 -0.7513 0.2673 13790TIP3 H197944 11.376 3.576 8.982 -2.6805 -2.0887 0.8036 13790TIP3 H297945 11.428 3.462 9.067 2.8104 -0.2802 0.2558 13791TIP3 OH297946 5.652 9.348 12.253 -0.3560 -0.4114 -0.1731 13791TIP3 H197947 5.700 9.275 12.293 2.0006 1.9686 1.6410 13791TIP3 H297948 5.596 9.381 12.323 -0.4775 0.2962 -0.5937 13792TIP3 OH297949 9.210 10.352 1.652 -0.7189 -0.4524 0.1279 13792TIP3 H197950 9.214 10.294 1.576 0.2598 1.5809 -1.4658 13792TIP3 H297951 9.278 10.318 1.711 -1.5598 -2.1154 0.2031 13793TIP3 OH297952 0.837 6.361 4.522 -0.0799 -0.1739 0.1971 13793TIP3 H197953 0.777 6.295 4.557 0.8536 -0.8517 0.5679 13793TIP3 H297954 0.896 6.312 4.465 2.5807 -0.3007 2.8068 13794TIP3 OH297955 8.970 6.787 1.611 -0.5336 0.4416 -0.3082 13794TIP3 H197956 8.935 6.698 1.608 -2.9103 1.3114 -1.1300 13794TIP3 H297957 8.994 6.800 1.703 -2.4821 -0.2859 0.3721 13795TIP3 OH297958 3.571 2.859 4.160 -0.3855 0.0526 0.0891 13795TIP3 H197959 3.615 2.938 4.128 2.3575 -0.7565 1.5312 13795TIP3 H297960 3.587 2.793 4.092 -1.5740 0.3904 -0.5310 13796TIP3 OH297961 9.159 5.957 2.488 0.3365 -0.0462 0.0568 13796TIP3 H197962 9.219 5.965 2.414 -1.1704 0.5967 -1.1502 13796TIP3 H297963 9.116 5.872 2.474 0.3799 -0.1347 0.4586 13797TIP3 OH297964 6.209 1.725 2.235 0.2716 -0.4351 -0.4872 13797TIP3 H197965 6.140 1.747 2.173 1.9116 1.2343 -1.8466 13797TIP3 H297966 6.167 1.729 2.321 -1.3839 0.2180 -1.2870 13798TIP3 OH297967 9.018 2.275 11.314 0.3377 0.0218 -0.1001 13798TIP3 H197968 8.979 2.239 11.235 -1.9065 -0.1590 1.0097 13798TIP3 H297969 9.023 2.201 11.375 1.2684 0.3321 0.2238 13799TIP3 OH297970 5.970 11.587 13.156 -0.1846 -0.1525 -0.1375 13799TIP3 H197971 6.046 11.572 13.099 1.8066 -0.5434 2.4166 13799TIP3 H297972 5.936 11.672 13.129 0.6513 -0.3327 -1.8874 13800TIP3 OH297973 7.847 3.851 2.858 -0.3813 -0.4786 0.1550 13800TIP3 H197974 7.773 3.830 2.803 0.5558 -1.5245 -0.7488 13800TIP3 H297975 7.838 3.945 2.877 -2.1210 -0.6788 0.4032 13801TIP3 OH297976 10.457 1.843 12.771 0.2035 0.3139 -0.0378 13801TIP3 H197977 10.444 1.831 12.677 -0.5943 1.1704 -0.0540 13801TIP3 H297978 10.401 1.917 12.794 -1.2687 -1.1934 1.5145 13802TIP3 OH297979 5.401 5.637 12.971 0.3230 0.2806 0.0675 13802TIP3 H197980 5.380 5.690 12.893 0.4038 -0.9967 -0.8438 13802TIP3 H297981 5.475 5.583 12.944 -0.5777 -1.2328 0.5534 13803TIP3 OH297982 8.929 4.610 2.552 0.0603 -0.9805 -0.2887 13803TIP3 H197983 8.929 4.545 2.482 0.8848 -1.2531 -0.0461 13803TIP3 H297984 8.875 4.682 2.518 0.5851 -1.0374 -1.2641 13804TIP3 OH297985 6.557 4.679 11.665 -0.8271 -0.2013 0.4054 13804TIP3 H197986 6.498 4.636 11.603 -1.6293 -0.0550 1.0448 13804TIP3 H297987 6.500 4.708 11.736 0.1900 -1.2526 1.7115 13805TIP3 OH297988 6.413 8.479 10.953 0.4424 -0.7158 -0.5668 13805TIP3 H197989 6.344 8.417 10.929 -0.7070 0.5684 -0.7376 13805TIP3 H297990 6.459 8.437 11.025 -0.7747 -1.4573 -0.1834 13806TIP3 OH297991 0.405 8.313 3.605 0.2883 -0.6677 0.1305 13806TIP3 H197992 0.370 8.346 3.688 -0.0496 1.7577 -0.8866 13806TIP3 H297993 0.358 8.231 3.590 -2.0328 0.4364 0.7993 13807TIP3 OH297994 5.636 0.512 11.380 0.4320 -0.2291 0.3684 13807TIP3 H197995 5.552 0.468 11.392 0.6111 -1.0367 -1.0481 13807TIP3 H297996 5.619 0.579 11.314 0.4800 0.9481 1.5151 13808TIP3 OH297997 5.466 0.023 1.446 -0.3531 -0.4267 0.1356 13808TIP3 H197998 5.379 0.038 1.483 0.1755 -1.0648 1.7368 13808TIP3 H297999 5.453 -0.047 1.382 -1.2420 0.4618 -0.6899 13809TIP3 OH298000 4.837 9.830 12.093 -0.2103 0.1802 -0.8278 13809TIP3 H198001 4.919 9.789 12.068 -0.1726 0.9628 -2.0685 13809TIP3 H298002 4.862 9.899 12.155 -0.3821 -2.3149 2.2331 13810TIP3 OH298003 3.190 0.885 3.823 -0.0198 -0.3745 0.4207 13810TIP3 H198004 3.146 0.862 3.741 2.5255 0.5516 -1.3204 13810TIP3 H298005 3.278 0.849 3.815 0.7105 0.8550 2.1841 13811TIP3 OH298006 11.391 10.134 8.827 0.0627 -0.5288 -0.2649 13811TIP3 H198007 11.394 10.220 8.868 0.3921 -1.4838 1.8475 13811TIP3 H298008 11.298 10.114 8.817 -0.0124 0.0776 -0.8121 13812TIP3 OH298009 8.831 1.834 1.141 0.6445 -0.1985 0.1533 13812TIP3 H198010 8.896 1.892 1.181 1.4923 -1.1344 0.1888 13812TIP3 H298011 8.845 1.844 1.047 -0.2363 0.7673 0.1086 13813TIP3 OH298012 11.283 7.448 10.548 0.0712 0.5625 0.1365 13813TIP3 H198013 11.190 7.460 10.527 0.1286 0.2562 -0.2890 13813TIP3 H298014 11.283 7.397 10.629 -0.1447 1.6261 0.8370 13814TIP3 OH298015 0.982 1.590 0.125 -0.0160 0.3478 0.0311 13814TIP3 H198016 0.959 1.566 0.036 -0.3936 1.7307 -0.2788 13814TIP3 H298017 1.077 1.577 0.131 -0.3180 -2.0869 0.2266 13815TIP3 OH298018 11.760 0.201 8.752 0.1939 -0.4166 0.5703 13815TIP3 H198019 11.773 0.235 8.664 0.6770 -1.6718 0.1384 13815TIP3 H298020 11.713 0.271 8.798 -0.3845 0.1184 -0.7770 13816TIP3 OH298021 7.509 10.623 9.718 -0.2001 -0.0522 -0.2648 13816TIP3 H198022 7.448 10.667 9.778 0.5953 1.1245 -0.2681 13816TIP3 H298023 7.478 10.533 9.713 -0.3387 -0.1725 1.8712 13817TIP3 OH298024 3.358 10.490 0.878 0.3927 0.3743 0.0279 13817TIP3 H198025 3.365 10.585 0.872 -1.2991 0.5224 -0.0454 13817TIP3 H298026 3.344 10.473 0.972 -0.1518 0.2738 -0.0691 13818TIP3 OH298027 4.777 10.690 3.810 0.0330 -0.0658 0.1328 13818TIP3 H198028 4.849 10.638 3.774 -1.0472 -0.5923 -1.3895 13818TIP3 H298029 4.728 10.720 3.734 -0.8765 1.0041 1.0941 13819TIP3 OH298030 11.667 9.035 12.542 -0.3504 -0.3232 -0.3924 13819TIP3 H198031 11.606 9.002 12.608 -0.8995 0.0757 -0.6973 13819TIP3 H298032 11.635 9.123 12.522 -1.6070 -1.2645 -2.9024 13820TIP3 OH298033 6.918 10.160 2.802 0.1817 0.0060 0.4054 13820TIP3 H198034 6.972 10.082 2.793 -0.3107 -0.2843 -0.0130 13820TIP3 H298035 6.943 10.216 2.728 0.5100 0.2348 0.6856 13821TIP3 OH298036 6.518 4.356 9.278 -0.2068 0.1700 -0.5349 13821TIP3 H198037 6.528 4.440 9.324 -1.7109 0.5927 -0.9242 13821TIP3 H298038 6.424 4.347 9.265 0.0743 -0.5386 -2.4122 13822TIP3 OH298039 9.532 7.577 9.175 0.2753 -1.0433 -0.3096 13822TIP3 H198040 9.488 7.655 9.141 -0.0892 -0.7873 0.6937 13822TIP3 H298041 9.561 7.603 9.263 -1.4911 -2.5662 0.8114 13823TIP3 OH298042 6.957 2.012 10.843 0.0079 0.7536 0.0494 13823TIP3 H198043 7.038 2.051 10.877 1.0848 -1.8563 0.6874 13823TIP3 H298044 6.932 2.069 10.770 3.3910 0.7201 -1.3150 13824TIP3 OH298045 7.057 9.900 11.139 -0.3694 -0.0732 0.0229 13824TIP3 H198046 7.004 9.820 11.148 -1.6727 0.7955 0.3007 13824TIP3 H298047 7.015 9.963 11.198 1.1915 0.5537 0.5003 13825TIP3 OH298048 1.005 3.160 0.551 -0.5558 0.3962 -0.0072 13825TIP3 H198049 0.984 3.172 0.458 0.1166 1.1237 -0.0784 13825TIP3 H298050 1.093 3.123 0.551 -1.1757 -1.1663 0.3206 13826TIP3 OH298051 5.644 1.275 11.138 0.0638 0.0194 -0.3014 13826TIP3 H198052 5.622 1.223 11.216 -0.9233 0.8680 0.0054 13826TIP3 H298053 5.738 1.291 11.146 -0.2526 1.3086 1.5167 13827TIP3 OH298054 8.333 0.773 5.043 0.3922 0.0187 0.4526 13827TIP3 H198055 8.268 0.736 5.103 0.6673 -1.8372 -0.3446 13827TIP3 H298056 8.417 0.744 5.078 0.5014 -3.6468 -2.2531 13828TIP3 OH298057 2.047 8.249 3.765 -0.4951 -0.2488 -0.1162 13828TIP3 H198058 2.097 8.327 3.787 2.3809 -1.3268 -2.2357 13828TIP3 H298059 2.041 8.200 3.848 2.1349 -0.0902 0.2479 13829TIP3 OH298060 1.603 6.195 4.328 0.6914 0.0688 0.3533 13829TIP3 H198061 1.573 6.196 4.418 -0.3407 1.2170 0.0151 13829TIP3 H298062 1.560 6.119 4.289 -1.0993 1.1351 0.1320 13830TIP3 OH298063 3.903 11.629 0.519 0.4139 0.3786 0.4141 13830TIP3 H198064 3.986 11.606 0.478 0.2331 0.8607 -0.2588 13830TIP3 H298065 3.837 11.580 0.470 0.1865 1.0174 0.0622 13831TIP3 OH298066 10.344 8.852 1.577 -0.3943 0.1186 0.3961 13831TIP3 H198067 10.271 8.801 1.611 -1.8774 1.9559 0.1735 13831TIP3 H298068 10.370 8.909 1.650 0.2143 0.1304 0.1828 13832TIP3 OH298069 2.241 8.017 0.968 0.2659 1.0859 -0.4022 13832TIP3 H198070 2.279 7.968 0.896 -1.1155 0.6721 -0.8853 13832TIP3 H298071 2.148 8.025 0.945 -0.0948 1.4091 1.0772 13833TIP3 OH298072 5.272 8.561 12.577 -0.6984 0.0107 -0.2299 13833TIP3 H198073 5.179 8.583 12.575 -0.1911 2.4647 0.2999 13833TIP3 H298074 5.315 8.634 12.534 0.9998 -1.1103 -0.5153 13834TIP3 OH298075 2.574 6.669 10.580 -0.9519 -0.2280 -0.0877 13834TIP3 H198076 2.579 6.675 10.485 -1.9270 0.2872 -0.1212 13834TIP3 H298077 2.521 6.745 10.606 1.6804 1.3260 1.1383 13835TIP3 OH298078 0.254 2.042 13.090 -0.0471 -0.0784 -0.1196 13835TIP3 H198079 0.313 2.062 13.163 0.1382 -0.4782 -0.1528 13835TIP3 H298080 0.166 2.050 13.127 -0.0104 1.4839 -0.3181 13836TIP3 OH298081 10.186 10.329 10.376 -0.3825 0.4607 -0.4466 13836TIP3 H198082 10.125 10.336 10.302 0.2982 -0.4388 -1.1177 13836TIP3 H298083 10.258 10.275 10.343 -0.6443 -1.0418 1.2289 13837TIP3 OH298084 8.051 1.624 10.120 -0.2333 0.4133 0.7030 13837TIP3 H198085 8.132 1.582 10.151 -0.4727 0.5428 1.5092 13837TIP3 H298086 8.016 1.668 10.197 -0.4999 1.2877 0.0916 13838TIP3 OH298087 5.131 10.739 12.158 0.3112 -0.0269 0.4619 13838TIP3 H198088 5.062 10.726 12.093 1.3285 1.1094 -0.9196 13838TIP3 H298089 5.120 10.667 12.220 -0.9605 -0.9160 -0.7335 13839TIP3 OH298090 10.208 3.879 12.931 0.1788 0.9454 0.1243 13839TIP3 H198091 10.256 3.799 12.910 -1.2028 0.5818 -2.0138 13839TIP3 H298092 10.271 3.934 12.977 2.0487 -0.2580 -0.8881 13840TIP3 OH298093 4.253 6.405 11.996 -0.1556 0.0174 -0.2099 13840TIP3 H198094 4.298 6.329 11.959 0.2776 -0.1515 0.6336 13840TIP3 H298095 4.194 6.369 12.062 -0.1553 0.3858 -0.0011 13841TIP3 OH298096 0.533 3.947 2.833 -0.1457 0.0893 0.1398 13841TIP3 H198097 0.612 3.948 2.887 -0.7269 3.5003 1.1645 13841TIP3 H298098 0.472 4.005 2.879 -2.8656 -1.5038 -1.2199 13842TIP3 OH298099 3.356 1.880 3.433 0.6650 0.4867 0.0210 13842TIP3 H198100 3.292 1.816 3.404 -1.1286 0.2797 3.8775 13842TIP3 H298101 3.439 1.832 3.436 -0.4402 -1.4399 1.8182 13843TIP3 OH298102 3.887 4.789 9.792 0.2405 -0.2786 -0.4134 13843TIP3 H198103 3.930 4.777 9.708 1.3503 -0.4812 0.1630 13843TIP3 H298104 3.941 4.854 9.838 0.7803 -1.5945 0.8804 13844TIP3 OH298105 2.994 9.752 4.281 -0.3927 -0.4543 -0.2751 13844TIP3 H198106 2.941 9.785 4.354 2.0240 1.4426 0.7564 13844TIP3 H298107 2.963 9.801 4.205 -3.1068 -2.6250 -0.7379 13845TIP3 OH298108 11.632 9.956 3.960 0.2500 -0.5585 -0.2898 13845TIP3 H198109 11.560 9.900 3.991 -0.2880 -0.8360 -1.9681 13845TIP3 H298110 11.701 9.944 4.026 -0.4975 -1.8476 0.3049 13846TIP3 OH298111 7.381 8.234 11.843 -0.0293 -0.0356 -0.2251 13846TIP3 H198112 7.471 8.206 11.830 0.0477 0.4973 -0.8941 13846TIP3 H298113 7.360 8.207 11.932 1.4471 1.6131 0.6941 13847TIP3 OH298114 5.223 2.504 5.021 -0.2353 -0.0004 -0.5354 13847TIP3 H198115 5.315 2.486 5.039 -0.0320 1.4448 -0.0331 13847TIP3 H298116 5.177 2.430 5.060 0.7105 -0.8383 -0.9513 13848TIP3 OH298117 0.637 4.338 8.676 0.1380 0.5868 -0.1718 13848TIP3 H198118 0.651 4.372 8.587 0.6975 -1.3966 -0.8928 13848TIP3 H298119 0.562 4.279 8.667 0.8085 -0.3924 0.4364 13849TIP3 OH298120 11.701 1.387 11.743 -0.3796 0.4256 0.2438 13849TIP3 H198121 11.770 1.434 11.695 -0.6432 0.3845 -0.1814 13849TIP3 H298122 11.659 1.455 11.797 0.5213 0.2992 1.1388 13850TIP3 OH298123 4.102 6.029 10.344 -0.2529 0.1376 -0.2674 13850TIP3 H198124 4.035 6.087 10.380 0.1426 1.7324 -1.9710 13850TIP3 H298125 4.136 5.982 10.421 0.1893 2.9764 1.4212 13851TIP3 OH298126 2.832 1.403 2.002 0.0683 0.0749 0.9775 13851TIP3 H198127 2.799 1.427 2.088 -0.3870 -0.5202 0.9756 13851TIP3 H298128 2.784 1.323 1.979 1.2555 -0.6313 0.8283 13852TIP3 OH298129 4.917 7.317 9.984 -0.7252 0.5779 0.0278 13852TIP3 H198130 4.950 7.228 9.996 1.1085 1.4755 2.7012 13852TIP3 H298131 4.830 7.317 10.024 -0.6473 0.0444 0.1927 13853TIP3 OH298132 8.043 6.419 4.273 0.1367 0.2575 0.4550 13853TIP3 H198133 8.037 6.467 4.356 2.1614 0.7270 0.3892 13853TIP3 H298134 8.086 6.337 4.297 0.1877 0.1424 -0.0290 13854TIP3 OH298135 11.362 9.137 10.510 0.9077 0.0663 -0.4054 13854TIP3 H198136 11.300 9.067 10.493 -0.4094 1.1750 -0.3212 13854TIP3 H298137 11.310 9.217 10.508 2.3452 1.0480 -0.3988 13855TIP3 OH298138 5.038 1.284 12.440 -0.1469 -0.1597 0.5050 13855TIP3 H198139 5.034 1.250 12.529 -0.3842 -0.6174 0.3261 13855TIP3 H298140 4.972 1.353 12.437 -0.1404 -0.1460 0.6837 13856TIP3 OH298141 1.934 3.222 13.109 0.5457 0.5011 0.1699 13856TIP3 H198142 1.864 3.285 13.095 -0.9126 -0.9249 0.7948 13856TIP3 H298143 1.910 3.178 13.191 1.8802 -0.4098 0.0949 13857TIP3 OH298144 8.178 0.031 0.399 -0.6713 -0.2518 -0.5077 13857TIP3 H198145 8.093 -0.008 0.421 0.7842 -2.3196 2.0326 13857TIP3 H298146 8.186 0.106 0.458 -0.1116 -1.0161 0.4145 13858TIP3 OH298147 3.673 2.644 2.467 -0.0577 -0.6185 -0.4208 13858TIP3 H198148 3.733 2.581 2.427 0.7198 0.3580 -0.8429 13858TIP3 H298149 3.668 2.616 2.559 -0.0868 -1.5467 -0.6915 13859TIP3 OH298150 4.341 10.665 2.045 -0.0001 0.4147 -0.0091 13859TIP3 H198151 4.344 10.593 2.108 -0.2636 1.1245 0.8289 13859TIP3 H298152 4.422 10.657 1.996 0.1174 -0.2638 0.2789 13860TIP3 OH298153 4.261 1.440 10.997 -0.3168 0.1107 -0.0967 13860TIP3 H198154 4.290 1.407 11.083 -0.6193 -1.3821 -0.5311 13860TIP3 H298155 4.341 1.469 10.954 0.0781 -0.6755 0.0761 13861TIP3 OH298156 7.535 9.479 8.525 -0.1121 -0.0340 0.5022 13861TIP3 H198157 7.518 9.498 8.433 0.4908 0.1776 0.4279 13861TIP3 H298158 7.590 9.552 8.555 0.0467 -0.3183 0.9133 13862TIP3 OH298159 8.318 3.979 11.639 -0.3347 0.4794 -0.1209 13862TIP3 H198160 8.234 3.999 11.597 -2.9093 -1.2761 3.6032 13862TIP3 H298161 8.294 3.954 11.728 4.1534 -0.9649 0.9187 13863TIP3 OH298162 3.591 8.075 2.363 0.4498 0.3257 0.2730 13863TIP3 H198163 3.623 8.115 2.444 -2.4627 1.5427 0.9297 13863TIP3 H298164 3.548 7.994 2.392 0.3455 0.2051 -0.2042 13864TIP3 OH298165 6.570 8.325 9.634 0.6441 -0.0889 0.2758 13864TIP3 H198166 6.545 8.350 9.723 0.9955 -0.6842 0.5385 13864TIP3 H298167 6.554 8.405 9.582 3.9581 1.5483 1.4916 13865TIP3 OH298168 3.744 3.279 13.018 0.0991 -0.2503 0.2831 13865TIP3 H198169 3.811 3.234 13.069 0.2151 -0.0361 0.3203 13865TIP3 H298170 3.734 3.225 12.939 -0.3327 -0.7770 0.6805 13866TIP3 OH298171 9.789 1.144 10.810 0.8995 -0.3697 0.2667 13866TIP3 H198172 9.769 1.105 10.895 0.8625 1.2085 1.0020 13866TIP3 H298173 9.713 1.123 10.756 0.3535 -0.3188 0.9998 13867TIP3 OH298174 2.298 8.529 12.433 0.4624 0.7840 -0.2869 13867TIP3 H198175 2.216 8.578 12.436 0.6223 1.1472 -1.2916 13867TIP3 H298176 2.273 8.443 12.401 0.6083 1.2720 -1.7970 13868TIP3 OH298177 9.450 8.775 10.715 0.1974 0.1588 -0.0832 13868TIP3 H198178 9.423 8.711 10.781 -1.1080 1.1937 0.4598 13868TIP3 H298179 9.528 8.816 10.752 3.1324 -3.2324 -1.8974 13869TIP3 OH298180 0.321 5.766 8.845 -0.0641 -0.5896 -0.2869 13869TIP3 H198181 0.272 5.713 8.783 0.8213 -0.4806 -1.1173 13869TIP3 H298182 0.294 5.856 8.826 2.1642 -0.2683 -2.4531 13870TIP3 OH298183 9.411 3.538 3.746 -0.0502 0.2641 0.2389 13870TIP3 H198184 9.452 3.541 3.833 -2.2968 -0.9859 1.4594 13870TIP3 H298185 9.330 3.588 3.757 0.4826 1.6772 -1.7314 13871TIP3 OH298186 3.901 6.766 3.128 -0.7327 0.0769 0.1988 13871TIP3 H198187 3.922 6.701 3.196 -0.9184 -1.0247 -0.7550 13871TIP3 H298188 3.832 6.724 3.076 0.9355 -0.1230 -2.0261 13872TIP3 OH298189 4.573 4.943 11.604 0.6603 -0.1402 0.2325 13872TIP3 H198190 4.491 4.900 11.579 0.2491 -1.3114 3.1154 13872TIP3 H298191 4.565 5.031 11.568 -2.1853 -0.0329 0.8598 13873TIP3 OH298192 8.728 0.258 1.008 -0.2699 0.0110 0.1909 13873TIP3 H198193 8.656 0.195 0.997 -0.0699 0.0858 -1.9075 13873TIP3 H298194 8.719 0.287 1.099 -0.7346 -2.5643 1.0777 13874TIP3 OH298195 11.412 11.460 9.514 -0.0473 -0.1159 0.1682 13874TIP3 H198196 11.395 11.395 9.446 -0.6167 -0.2290 0.4142 13874TIP3 H298197 11.415 11.410 9.595 -1.1279 0.2335 0.4368 13875TIP3 OH298198 9.395 3.188 11.833 0.0137 0.5872 -0.0060 13875TIP3 H198199 9.304 3.196 11.805 0.6022 2.5240 -1.6336 13875TIP3 H298200 9.403 3.098 11.863 -1.9927 -0.1755 -1.5195 13876TIP3 OH298201 8.389 5.038 2.000 0.4456 0.3301 0.2895 13876TIP3 H198202 8.431 5.091 2.068 0.1391 0.3593 0.4586 13876TIP3 H298203 8.326 4.983 2.048 -1.5143 2.0332 -0.1773 13877TIP3 OH298204 9.849 4.354 11.142 0.7090 0.4830 0.4967 13877TIP3 H198205 9.789 4.423 11.112 2.5505 1.3862 -1.3530 13877TIP3 H298206 9.853 4.366 11.237 -3.8007 -1.1666 1.1635 13878TIP3 OH298207 7.815 4.955 11.515 0.2979 -0.3097 0.2508 13878TIP3 H198208 7.768 4.879 11.549 1.4456 -1.1051 0.1338 13878TIP3 H298209 7.781 5.029 11.564 0.0671 -1.0838 1.2827 13879TIP3 OH298210 10.615 4.680 12.906 -0.1614 0.3739 0.7271 13879TIP3 H198211 10.705 4.666 12.876 -0.1079 0.8529 0.6597 13879TIP3 H298212 10.575 4.593 12.904 0.3580 0.1233 0.9450 13880TIP3 OH298213 4.204 5.911 0.119 0.4904 0.1249 -0.0096 13880TIP3 H198214 4.239 5.980 0.176 -0.2286 0.2026 0.3604 13880TIP3 H298215 4.263 5.910 0.044 1.3511 0.1551 0.6424 13881TIP3 OH298216 0.977 1.399 3.815 -0.1618 0.3000 0.1489 13881TIP3 H198217 0.915 1.338 3.776 0.9929 -0.6021 -0.3471 13881TIP3 H298218 0.923 1.456 3.870 -1.2801 -1.3338 0.8582 13882TIP3 OH298219 2.999 1.187 10.625 -0.2573 0.1102 0.3023 13882TIP3 H198220 3.005 1.258 10.561 1.0702 -0.1248 0.1371 13882TIP3 H298221 3.033 1.110 10.578 -1.3957 -0.5710 0.5752 13883TIP3 OH298222 9.220 9.057 2.486 0.5066 0.0850 0.6604 13883TIP3 H198223 9.189 9.030 2.400 1.8943 1.4709 -0.3420 13883TIP3 H298224 9.194 8.986 2.544 -0.0034 -1.1531 -0.9895 13884TIP3 OH298225 5.646 4.971 1.130 0.1050 -0.6909 -0.7043 13884TIP3 H198226 5.720 5.004 1.181 0.1116 -0.5647 -0.7963 13884TIP3 H298227 5.625 5.041 1.068 0.3754 -1.0159 -1.1697 13885TIP3 OH298228 11.575 5.137 0.307 0.4561 -0.4424 -0.3348 13885TIP3 H198229 11.575 5.216 0.361 1.6012 0.3994 -1.5078 13885TIP3 H298230 11.560 5.065 0.369 -0.4878 0.6695 0.7619 13886TIP3 OH298231 7.852 2.666 3.414 -0.5807 0.1098 -0.4659 13886TIP3 H198232 7.818 2.750 3.386 0.7384 0.1389 -2.1112 13886TIP3 H298233 7.866 2.617 3.333 1.0218 -0.7661 0.2994 13887TIP3 OH298234 11.575 8.140 2.928 -0.4447 0.2341 -0.0870 13887TIP3 H198235 11.560 8.115 3.019 0.6778 0.2845 0.1205 13887TIP3 H298236 11.544 8.230 2.921 -1.7562 -0.1989 -0.0977 13888TIP3 OH298237 4.613 5.367 4.906 0.9282 0.0522 -0.1481 13888TIP3 H198238 4.557 5.303 4.951 0.4151 0.2693 -0.4739 13888TIP3 H298239 4.700 5.354 4.945 0.4896 0.2525 0.9340 13889TIP3 OH298240 8.217 6.256 12.544 0.4004 -0.0194 0.0497 13889TIP3 H198241 8.144 6.202 12.515 -0.1553 0.4664 0.5347 13889TIP3 H298242 8.261 6.283 12.463 -1.3527 1.6319 -0.4225 13890TIP3 OH298243 4.032 8.689 0.027 0.3430 -0.1780 0.4063 13890TIP3 H198244 3.950 8.645 0.053 0.6082 -0.9638 -0.0347 13890TIP3 H298245 4.015 8.782 0.043 -0.1953 -0.4399 1.4932 13891TIP3 OH298246 8.557 0.805 2.051 0.5300 0.2610 0.1292 13891TIP3 H198247 8.594 0.838 1.969 2.8616 0.2789 1.1047 13891TIP3 H298248 8.543 0.884 2.104 2.4239 0.0420 1.0228 13892TIP3 OH298249 1.188 5.951 0.451 0.0283 -0.0515 0.3615 13892TIP3 H198250 1.105 5.907 0.471 0.1681 -0.7797 -0.6101 13892TIP3 H298251 1.192 5.953 0.356 1.6042 -0.9806 0.3713 13893TIP3 OH298252 9.386 9.896 12.581 0.0991 -0.2949 -0.0875 13893TIP3 H198253 9.431 9.963 12.633 1.6579 -0.5360 -1.0609 13893TIP3 H298254 9.301 9.933 12.562 1.5540 2.2915 -2.1849 13894TIP3 OH298255 10.791 1.326 2.340 -0.8817 0.4818 0.1343 13894TIP3 H198256 10.715 1.322 2.281 -0.0061 -0.7328 -0.9948 13894TIP3 H298257 10.820 1.234 2.347 1.2494 1.0334 -0.5616 13895TIP3 OH298258 4.277 7.286 1.933 -0.5706 -0.5434 0.6823 13895TIP3 H198259 4.369 7.265 1.948 0.0459 0.6581 -1.1429 13895TIP3 H298260 4.277 7.379 1.914 -1.9163 -0.8604 -1.0951 13896TIP3 OH298261 2.193 3.045 0.467 0.4278 -0.3902 -0.0806 13896TIP3 H198262 2.185 2.984 0.393 1.1229 -0.5781 -0.0138 13896TIP3 H298263 2.285 3.073 0.464 0.5459 -0.6367 0.8868 13897TIP3 OH298264 4.476 6.297 3.747 0.4802 -0.0944 -0.1399 13897TIP3 H198265 4.532 6.298 3.670 0.2801 0.1715 -0.2844 13897TIP3 H298266 4.465 6.389 3.770 0.0137 -0.1366 -0.1833 13898TIP3 OH298267 4.843 7.352 12.598 0.6138 -0.4783 -0.5872 13898TIP3 H198268 4.808 7.393 12.677 -1.4632 -0.0134 -1.6947 13898TIP3 H298269 4.823 7.259 12.609 1.4772 -0.6094 -0.0191 13899TIP3 OH298270 2.884 7.468 2.671 0.3034 -0.1469 0.1168 13899TIP3 H198271 2.831 7.397 2.706 -0.3966 0.3022 -0.0083 13899TIP3 H298272 2.967 7.461 2.719 -0.7790 0.7402 2.3023 13900TIP3 OH298273 10.384 6.752 7.967 -0.2397 0.2010 -0.2511 13900TIP3 H198274 10.404 6.806 7.890 0.2663 0.9703 0.4070 13900TIP3 H298275 10.444 6.678 7.961 2.2884 1.9848 1.1852 13901TIP3 OH298276 1.697 6.844 9.564 -0.5471 -0.2557 0.1163 13901TIP3 H198277 1.719 6.835 9.656 0.0364 2.4468 0.3293 13901TIP3 H298278 1.633 6.916 9.561 0.9734 1.1179 -1.7022 13902TIP3 OH298279 6.575 11.069 8.133 -0.4117 0.3094 0.0348 13902TIP3 H198280 6.531 11.043 8.213 0.8929 0.6876 0.9159 13902TIP3 H298281 6.506 11.107 8.078 -1.9322 -2.7767 -0.3594 13903TIP3 OH298282 11.289 7.481 1.024 -0.5912 -0.1105 0.5555 13903TIP3 H198283 11.222 7.531 0.979 -1.7632 -0.4858 1.8150 13903TIP3 H298284 11.320 7.417 0.960 -0.5020 0.8928 -0.4309 13904TIP3 OH298285 8.019 11.376 11.461 -0.1111 0.0153 -0.1073 13904TIP3 H198286 8.035 11.362 11.367 -1.1270 -0.1237 -0.2654 13904TIP3 H298287 7.998 11.469 11.467 -0.3513 -0.0425 -0.0625 13905TIP3 OH298288 9.784 8.431 11.880 -0.7831 -0.1647 -0.1559 13905TIP3 H198289 9.714 8.440 11.945 -0.2056 -1.6309 0.7269 13905TIP3 H298290 9.746 8.378 11.810 0.1186 -3.3631 1.5742 13906TIP3 OH298291 8.701 6.087 2.202 -0.6597 0.1626 -0.4243 13906TIP3 H198292 8.700 6.033 2.281 -0.4948 1.9353 0.8478 13906TIP3 H298293 8.779 6.059 2.154 0.5798 0.6608 1.2395 13907TIP3 OH298294 0.315 1.105 3.150 -0.5637 0.1954 0.5962 13907TIP3 H198295 0.233 1.081 3.108 0.1489 -1.8636 0.2647 13907TIP3 H298296 0.330 1.036 3.215 0.2335 1.2863 1.6187 13908TIP3 OH298297 8.829 8.505 2.393 1.0959 -0.3921 0.7680 13908TIP3 H198298 8.824 8.483 2.300 -2.8547 0.3056 0.6286 13908TIP3 H298299 8.868 8.593 2.395 -2.0141 1.2008 -0.7560 13909TIP3 OH298300 5.297 10.295 2.943 -0.4131 -0.2756 -0.2672 13909TIP3 H198301 5.311 10.205 2.972 3.5803 0.3470 0.2405 13909TIP3 H298302 5.349 10.348 3.002 -2.6989 2.4911 -0.5100 13910TIP3 OH298303 0.298 2.785 3.560 0.5683 -0.0966 0.1548 13910TIP3 H198304 0.264 2.874 3.559 0.0035 -0.3051 -0.8579 13910TIP3 H298305 0.320 2.766 3.469 -1.3124 -1.7119 -0.0297 13911TIP3 OH298306 6.785 10.595 12.036 -0.2693 -0.0889 0.0435 13911TIP3 H198307 6.858 10.588 11.974 -0.1957 3.6786 -0.5373 13911TIP3 H298308 6.820 10.560 12.118 0.6973 -2.2657 -1.1972 13912TIP3 OH298309 10.326 6.373 8.636 -0.7838 -0.1458 0.1235 13912TIP3 H198310 10.377 6.448 8.666 -1.2565 0.6392 -0.9830 13912TIP3 H298311 10.391 6.312 8.601 -0.5499 0.6186 -0.8001 13913TIP3 OH298312 7.546 0.664 1.534 -0.0877 -0.0223 -0.1404 13913TIP3 H198313 7.487 0.735 1.557 -1.1824 -1.0332 0.3232 13913TIP3 H298314 7.488 0.588 1.523 0.9716 -0.7183 -1.1705 13914TIP3 OH298315 0.206 2.208 12.848 -0.5978 0.1408 0.1509 13914TIP3 H198316 0.298 2.187 12.832 -0.8314 -0.4420 -0.4638 13914TIP3 H298317 0.181 2.149 12.920 -0.3556 0.6662 0.6729 13915TIP3 OH298318 9.363 6.851 2.986 -0.0225 -0.3370 -0.2507 13915TIP3 H198319 9.402 6.908 2.919 -1.0104 -2.6831 -3.0181 13915TIP3 H298320 9.287 6.901 3.018 -2.1237 -0.6586 -4.1251 13916TIP3 OH298321 6.053 9.192 9.352 -0.3186 0.2867 0.1025 13916TIP3 H198322 6.069 9.099 9.335 1.4611 0.6323 -0.2966 13916TIP3 H298323 6.010 9.194 9.437 -0.6969 -0.9223 -0.0456 13917TIP3 OH298324 1.431 11.565 0.647 0.0338 -0.2938 0.5394 13917TIP3 H198325 1.477 11.494 0.691 0.8610 0.8449 1.5791 13917TIP3 H298326 1.414 11.630 0.717 -2.0906 -0.1338 -0.0403 13918TIP3 OH298327 5.807 8.924 3.462 0.1695 -0.7136 0.4036 13918TIP3 H198328 5.798 9.016 3.438 0.2202 -1.1403 -1.3615 13918TIP3 H298329 5.895 8.901 3.434 -0.5843 -1.8360 -1.1641 13919TIP3 OH298330 9.207 0.277 10.558 -0.1668 -0.0140 -0.4760 13919TIP3 H198331 9.187 0.362 10.519 0.0513 0.3368 0.1774 13919TIP3 H298332 9.144 0.217 10.517 -1.0951 0.6717 -0.0900 13920TIP3 OH298333 7.128 4.635 11.369 0.1658 -0.0729 0.1735 13920TIP3 H198334 7.121 4.730 11.369 -0.1140 -0.0752 -0.9146 13920TIP3 H298335 7.167 4.613 11.454 0.3432 1.0122 0.3832 13921TIP3 OH298336 4.331 5.184 3.299 0.1472 0.4575 -0.0955 13921TIP3 H198337 4.363 5.160 3.212 -0.4493 0.8881 -0.4382 13921TIP3 H298338 4.352 5.276 3.308 -0.0058 0.4723 0.1204 13922TIP3 OH298339 11.640 10.034 9.295 0.6176 -0.5150 0.1721 13922TIP3 H198340 11.613 10.061 9.207 -0.1460 0.9229 0.8059 13922TIP3 H298341 11.649 9.939 9.290 -1.6965 -0.7443 -0.8725 13923TIP3 OH298342 8.444 3.795 1.319 0.0835 0.4586 -0.4382 13923TIP3 H198343 8.443 3.705 1.352 -0.2174 0.6872 0.1861 13923TIP3 H298344 8.537 3.817 1.312 0.1542 0.4603 0.4133 13924TIP3 OH298345 8.939 3.414 8.792 0.2235 -0.1580 0.6197 13924TIP3 H198346 8.872 3.424 8.724 1.2674 -1.8053 -0.7033 13924TIP3 H298347 8.928 3.324 8.823 1.5265 -0.2895 0.7250 13925TIP3 OH298348 0.884 2.038 8.061 0.2127 -0.3037 -0.4611 13925TIP3 H198349 0.799 2.054 8.102 0.6533 -1.2762 0.8877 13925TIP3 H298350 0.912 1.953 8.096 1.4905 -0.2492 -1.3050 13926TIP3 OH298351 5.909 10.042 11.543 0.1125 -0.4928 -0.0390 13926TIP3 H198352 5.973 10.113 11.541 1.3679 -1.5185 1.4761 13926TIP3 H298353 5.951 9.969 11.498 -1.0127 -0.4222 -1.2486 13927TIP3 OH298354 2.860 5.689 11.124 0.5359 -0.1080 0.0703 13927TIP3 H198355 2.939 5.678 11.071 1.0558 -0.5606 0.9092 13927TIP3 H298356 2.831 5.778 11.106 1.6105 0.2934 0.2310 13928TIP3 OH298357 7.959 0.448 0.459 -0.3254 -0.1707 0.1303 13928TIP3 H198358 8.016 0.378 0.490 0.4580 0.2898 -0.2550 13928TIP3 H298359 7.889 0.402 0.411 0.1650 -0.6945 -0.0941 13929TIP3 OH298360 6.675 4.017 10.081 -0.0584 0.6557 -0.3361 13929TIP3 H198361 6.711 4.078 10.145 -1.5355 -0.1573 1.3696 13929TIP3 H298362 6.609 4.067 10.034 0.4022 1.0098 -0.6118 13930TIP3 OH298363 3.476 3.999 4.454 0.0966 0.1644 0.0403 13930TIP3 H198364 3.528 4.004 4.374 1.2256 -1.1651 0.6612 13930TIP3 H298365 3.452 3.907 4.462 -1.0218 0.4853 0.6188 13931TIP3 OH298366 7.567 7.113 1.156 -0.8162 -0.3878 -0.2952 13931TIP3 H198367 7.640 7.050 1.155 -1.0155 -0.6225 -1.2840 13931TIP3 H298368 7.547 7.127 1.064 -3.6253 -2.1688 -0.0560 13932TIP3 OH298369 10.161 5.475 10.335 0.6481 0.6923 0.6328 13932TIP3 H198370 10.096 5.406 10.345 -0.6147 1.4990 -1.4313 13932TIP3 H298371 10.167 5.515 10.422 0.4840 -1.1627 1.5450 13933TIP3 OH298372 1.838 2.416 2.200 0.4679 0.1456 0.0120 13933TIP3 H198373 1.886 2.423 2.118 -0.7978 0.6248 -0.7060 13933TIP3 H298374 1.860 2.496 2.248 -0.8254 1.1631 -1.0105 13934TIP3 OH298375 0.968 5.850 1.704 -0.4281 0.0235 0.0407 13934TIP3 H198376 1.025 5.853 1.781 0.1807 1.1921 -0.4344 13934TIP3 H298377 0.953 5.942 1.682 0.3344 -0.2748 -1.9094 13935TIP3 OH298378 1.619 10.810 3.617 -0.4609 -0.3352 0.7172 13935TIP3 H198379 1.524 10.810 3.630 -0.8538 1.4221 -1.5186 13935TIP3 H298380 1.631 10.770 3.531 0.8420 -0.5471 0.9807 13936TIP3 OH298381 9.675 0.563 10.505 0.3215 -0.0008 0.0891 13936TIP3 H198382 9.619 0.630 10.545 0.2493 0.6491 -1.0562 13936TIP3 H298383 9.763 0.584 10.537 0.2771 0.5557 -0.1394 13937TIP3 OH298384 5.507 11.355 12.741 -0.4093 0.1958 0.1668 13937TIP3 H198385 5.520 11.366 12.835 -0.5556 -1.3158 0.3918 13937TIP3 H298386 5.413 11.367 12.727 -0.5948 -0.8566 0.4313 13938TIP3 OH298387 3.690 10.167 10.386 -0.5473 -0.4384 0.0588 13938TIP3 H198388 3.666 10.236 10.448 -0.2052 0.2081 -0.5238 13938TIP3 H298389 3.704 10.090 10.441 0.7236 0.3569 0.9013 13939TIP3 OH298390 0.542 1.722 8.606 0.0043 -0.3030 -0.3431 13939TIP3 H198391 0.524 1.790 8.541 0.7524 -0.5571 -0.8287 13939TIP3 H298392 0.456 1.685 8.627 -0.2247 -0.3737 -1.3699 13940TIP3 OH298393 1.910 3.572 3.479 -0.0727 0.1117 0.3792 13940TIP3 H198394 1.995 3.609 3.502 -0.9906 1.4478 1.7485 13940TIP3 H298395 1.874 3.540 3.561 -1.2298 0.2486 -0.0566 13941TIP3 OH298396 3.945 8.007 11.221 -0.7664 0.2928 0.3864 13941TIP3 H198397 3.887 7.993 11.146 0.3989 0.7065 -0.6298 13941TIP3 H298398 4.027 8.038 11.182 0.5724 -1.4645 1.6691 13942TIP3 OH298399 6.071 3.309 8.619 0.3002 -0.1512 -0.8381 13942TIP3 H198400 6.154 3.270 8.647 0.3616 -0.6869 -1.7220 13942TIP3 H298401 6.074 3.399 8.652 1.2656 -0.1391 -0.9247 13943TIP3 OH298402 9.188 1.224 12.880 0.3385 -0.4191 0.3509 13943TIP3 H198403 9.123 1.194 12.817 0.6351 -0.3557 0.0112 13943TIP3 H298404 9.267 1.176 12.857 1.7379 2.6601 -2.1620 13944TIP3 OH298405 3.598 4.224 10.103 0.2491 -0.1718 0.1346 13944TIP3 H198406 3.599 4.316 10.077 0.5259 -0.6241 -1.5888 13944TIP3 H298407 3.545 4.222 10.182 -0.6230 1.3261 -0.3646 13945TIP3 OH298408 3.845 8.294 1.872 0.4049 -0.4711 -0.0549 13945TIP3 H198409 3.930 8.324 1.903 1.4128 -3.5059 0.5329 13945TIP3 H298410 3.802 8.258 1.950 -1.5668 1.1707 -0.2994 13946TIP3 OH298411 7.380 0.973 3.250 0.7141 0.0340 -0.0179 13946TIP3 H198412 7.436 1.032 3.300 -0.2617 1.5471 -0.6353 13946TIP3 H298413 7.291 0.993 3.280 0.3898 -1.6165 0.2359 13947TIP3 OH298414 7.743 8.076 0.208 -0.0951 0.0070 0.7133 13947TIP3 H198415 7.806 8.066 0.137 -0.9039 0.9621 -0.1725 13947TIP3 H298416 7.776 8.020 0.278 -0.0504 -2.0918 -0.9190 13948TIP3 OH298417 8.106 9.967 1.338 -0.5072 0.1995 0.3311 13948TIP3 H198418 8.051 10.042 1.360 -0.1486 0.7115 -0.4804 13948TIP3 H298419 8.185 10.005 1.299 -0.4168 -0.5982 -0.3100 13949TIP3 OH298420 8.494 10.860 3.652 1.3592 -0.2126 0.1381 13949TIP3 H198421 8.579 10.903 3.656 -0.2063 3.5319 -1.7011 13949TIP3 H298422 8.450 10.900 3.577 -1.8290 -2.4183 0.5921 13950TIP3 OH298423 7.232 11.342 1.863 -0.2177 -0.2891 -0.8799 13950TIP3 H198424 7.227 11.333 1.767 -0.3389 0.6079 -0.9610 13950TIP3 H298425 7.314 11.299 1.886 0.7921 1.1735 -1.6180 13951TIP3 OH298426 4.538 7.088 4.083 -0.3700 -0.4649 0.3510 13951TIP3 H198427 4.443 7.086 4.074 -0.2001 -2.4123 -2.0295 13951TIP3 H298428 4.569 7.122 3.999 1.0679 1.8120 1.6926 13952TIP3 OH298429 3.789 5.538 3.907 0.2454 -0.2415 -0.3628 13952TIP3 H198430 3.867 5.510 3.858 -0.1984 -1.4965 -0.3924 13952TIP3 H298431 3.776 5.629 3.882 2.1024 0.2062 0.1615 13953TIP3 OH298432 8.855 10.949 2.847 0.1255 -0.2738 0.1377 13953TIP3 H198433 8.928 10.923 2.903 2.6998 -0.4403 -2.9748 13953TIP3 H298434 8.894 11.013 2.787 -2.7025 0.6871 -0.8047 13954TIP3 OH298435 0.631 11.444 9.577 0.2967 0.1474 -0.4945 13954TIP3 H198436 0.571 11.400 9.517 -0.6016 2.2851 -1.2588 13954TIP3 H298437 0.678 11.507 9.523 2.0487 -0.3281 0.4208 13955TIP3 OH298438 4.013 2.204 10.444 -0.1464 -0.0541 0.0982 13955TIP3 H198439 3.994 2.297 10.444 -0.0381 -0.0259 -0.4877 13955TIP3 H298440 4.080 2.193 10.376 -1.0889 -0.7325 -0.7602 13956TIP3 OH298441 11.076 10.744 4.416 0.0400 -0.0644 0.6722 13956TIP3 H198442 11.063 10.818 4.475 0.2118 -0.9123 1.8095 13956TIP3 H298443 11.163 10.757 4.379 0.8876 -0.6926 2.3631 13957TIP3 OH298444 11.720 10.157 4.711 -0.0371 -0.1824 0.5154 13957TIP3 H198445 11.662 10.092 4.751 -0.1513 -0.2466 0.2506 13957TIP3 H298446 11.772 10.191 4.783 -1.2664 0.7891 0.9696 13958TIP3 OH298447 4.666 11.050 4.414 -0.3800 0.4342 0.3499 13958TIP3 H198448 4.668 11.137 4.376 0.2036 0.3899 0.2655 13958TIP3 H298449 4.720 11.057 4.493 0.3215 -0.0370 -0.0740 13959TIP3 OH298450 6.838 5.612 9.180 -0.0696 0.1779 -0.2043 13959TIP3 H198451 6.852 5.705 9.163 -1.1884 0.1691 -1.2690 13959TIP3 H298452 6.896 5.593 9.255 -0.6331 1.9579 0.7501 13960TIP3 OH298453 0.481 7.098 11.867 0.2644 -0.4025 0.6661 13960TIP3 H198454 0.533 7.022 11.840 -1.1752 -1.0421 -0.4675 13960TIP3 H298455 0.392 7.076 11.840 0.0664 2.5028 -1.4840 13961TIP3 OH298456 2.999 5.501 9.863 -0.5542 -0.0044 0.1402 13961TIP3 H198457 3.002 5.499 9.959 -0.0795 1.5720 0.1844 13961TIP3 H298458 3.063 5.568 9.839 -0.9385 -0.1218 -1.2700 13962TIP3 OH298459 2.287 7.384 3.238 0.1479 0.1178 -0.5285 13962TIP3 H198460 2.215 7.339 3.194 -0.5009 0.3303 0.2901 13962TIP3 H298461 2.289 7.346 3.326 -1.0902 2.3487 0.5417 13963TIP3 OH298462 6.926 2.506 0.228 0.4027 -0.4779 -0.0218 13963TIP3 H198463 6.913 2.582 0.285 1.2178 -1.3119 1.3104 13963TIP3 H298464 7.006 2.525 0.180 0.9649 -0.7628 0.7866 13964TIP3 OH298465 11.603 10.737 8.695 0.3467 0.3801 0.4480 13964TIP3 H198466 11.549 10.733 8.774 0.3470 -0.6582 0.4153 13964TIP3 H298467 11.686 10.773 8.725 0.2958 0.1417 0.9009 13965TIP3 OH298468 7.872 7.071 10.858 -0.0748 0.0147 0.0037 13965TIP3 H198469 7.864 7.163 10.883 -1.0671 -0.1929 0.4928 13965TIP3 H298470 7.955 7.042 10.897 0.8244 0.9821 -1.1156 13966TIP3 OH298471 2.906 6.301 12.389 0.4078 -0.1412 0.4633 13966TIP3 H198472 2.811 6.294 12.396 0.4616 -0.0579 1.5005 13966TIP3 H298473 2.921 6.351 12.309 -0.3752 -1.1323 -0.3266 13967TIP3 OH298474 11.692 11.214 4.630 -0.0030 0.0098 0.4005 13967TIP3 H198475 11.637 11.246 4.702 0.5993 -1.4858 1.5791 13967TIP3 H298476 11.782 11.233 4.658 0.1872 1.3483 -0.9682 13968TIP3 OH298477 4.398 6.027 1.811 0.5717 0.2926 0.8309 13968TIP3 H198478 4.467 6.047 1.874 2.5696 -0.8507 -0.8505 13968TIP3 H298479 4.367 6.112 1.781 1.8123 0.8537 1.0760 13969TIP3 OH298480 10.532 7.669 2.462 0.8556 0.2783 0.5709 13969TIP3 H198481 10.471 7.629 2.525 0.1013 1.4531 0.6123 13969TIP3 H298482 10.540 7.760 2.492 2.4978 0.1929 0.4543 13970TIP3 OH298483 11.646 3.741 1.970 -0.3523 0.0030 0.2436 13970TIP3 H198484 11.738 3.712 1.970 -0.4562 -0.3363 -0.2372 13970TIP3 H298485 11.644 3.814 2.032 0.1568 -0.2666 0.5828 13971TIP3 OH298486 11.642 4.228 3.050 0.0902 0.1696 -0.6592 13971TIP3 H198487 11.692 4.304 3.020 0.1175 -0.2085 -1.5949 13971TIP3 H298488 11.595 4.198 2.973 0.8392 -1.3609 -0.5470 13972TIP3 OH298489 3.013 3.641 1.448 0.3367 0.2521 -0.6033 13972TIP3 H198490 3.076 3.576 1.479 -0.5291 -0.6260 -0.6637 13972TIP3 H298491 2.929 3.613 1.483 0.1866 2.3777 0.9576 13973TIP3 OH298492 4.735 11.766 12.116 0.0436 -0.2284 -0.2874 13973TIP3 H198493 4.705 11.745 12.205 -1.4936 -1.1477 -0.9855 13973TIP3 H298494 4.703 11.854 12.100 -0.9459 -0.6089 -0.4457 13974TIP3 OH298495 3.186 9.147 2.763 -0.2828 -0.1209 0.4780 13974TIP3 H198496 3.093 9.165 2.779 -0.9510 -1.4997 -1.3746 13974TIP3 H298497 3.204 9.070 2.817 -0.6618 -0.7363 -0.2446 13975TIP3 OH298498 1.989 5.720 12.532 -0.2805 -0.5698 0.0477 13975TIP3 H198499 1.987 5.668 12.613 0.9976 -2.4723 -1.0563 13975TIP3 H298500 1.899 5.751 12.520 -0.6005 -0.6695 1.9032 13976TIP3 OH298501 10.193 8.811 12.456 -0.0851 -0.3696 0.2218 13976TIP3 H198502 10.172 8.899 12.487 -2.3258 -0.4951 -0.7845 13976TIP3 H298503 10.168 8.810 12.364 0.2190 -1.9620 0.1181 13977TIP3 OH298504 4.332 7.892 1.720 -0.1265 0.2201 0.8073 13977TIP3 H198505 4.242 7.883 1.750 -0.1806 0.4399 0.7141 13977TIP3 H298506 4.340 7.984 1.694 0.1716 0.2456 0.9713 13978TIP3 OH298507 5.303 2.340 4.811 0.3570 -0.1885 0.0367 13978TIP3 H198508 5.362 2.400 4.765 1.0609 -1.9502 -1.5558 13978TIP3 H298509 5.266 2.391 4.882 0.5074 2.2422 -1.5228 13979TIP3 OH298510 3.401 7.736 1.474 0.2484 0.0375 0.5392 13979TIP3 H198511 3.371 7.783 1.396 1.4032 -0.3474 -0.1610 13979TIP3 H298512 3.446 7.659 1.440 -2.0577 -1.9647 1.6600 13980TIP3 OH298513 9.774 7.710 9.050 -0.1959 -0.6524 0.3645 13980TIP3 H198514 9.705 7.736 8.990 -2.3711 -1.0007 2.5627 13980TIP3 H298515 9.787 7.787 9.106 0.6876 -0.8468 0.4412 13981TIP3 OH298516 4.485 6.383 0.103 -0.5233 0.4570 -0.0621 13981TIP3 H198517 4.544 6.454 0.077 -0.1138 -0.1736 -0.9374 13981TIP3 H298518 4.445 6.413 0.184 -0.9783 2.0381 -0.8207 13982TIP3 OH298519 2.964 4.244 9.159 0.4622 -0.0456 0.0773 13982TIP3 H198520 3.009 4.324 9.185 -1.2145 0.4815 1.6023 13982TIP3 H298521 2.927 4.263 9.073 0.2046 0.7803 0.3613 13983TIP3 OH298522 9.901 10.283 2.598 -0.0802 -0.0286 -0.1756 13983TIP3 H198523 9.861 10.261 2.514 -0.3881 -1.8292 0.3846 13983TIP3 H298524 9.988 10.245 2.594 -0.2381 -0.4848 0.4462 13984TIP3 OH298525 5.146 4.291 2.705 -0.5751 0.2163 0.9156 13984TIP3 H198526 5.077 4.290 2.772 -1.6727 2.3187 -0.0676 13984TIP3 H298527 5.194 4.372 2.722 -0.0883 0.1429 -0.0700 13985TIP3 OH298528 11.614 4.012 1.240 0.4366 0.6396 0.4707 13985TIP3 H198529 11.585 4.047 1.157 -1.7028 0.8769 1.2674 13985TIP3 H298530 11.627 4.089 1.296 2.1174 0.5032 0.3307 13986TIP3 OH298531 0.875 5.102 11.626 -0.3040 0.0256 0.3151 13986TIP3 H198532 0.817 5.173 11.654 1.3332 1.6894 -0.3078 13986TIP3 H298533 0.849 5.084 11.536 1.9454 2.9122 -1.0884 13987TIP3 OH298534 3.746 7.955 1.019 0.4576 -0.1724 0.1429 13987TIP3 H198535 3.800 7.975 1.095 0.9640 0.1988 -0.3025 13987TIP3 H298536 3.693 7.881 1.046 -1.1677 1.4526 1.7164 13988TIP3 OH298537 7.249 4.762 12.281 -0.5422 -0.2661 0.2391 13988TIP3 H198538 7.306 4.839 12.277 -0.9866 0.0257 -1.7551 13988TIP3 H298539 7.165 4.796 12.312 -0.3513 -0.2178 0.7077 13989TIP3 OH298540 10.712 2.434 10.056 -0.1374 0.3424 -0.2807 13989TIP3 H198541 10.661 2.415 9.977 1.0784 -0.8942 -0.8257 13989TIP3 H298542 10.735 2.348 10.091 -1.4900 0.8461 2.0456 13990TIP3 OH298543 9.598 0.129 12.740 0.1044 -0.2602 0.0653 13990TIP3 H198544 9.528 0.176 12.785 -0.1877 0.6045 -1.2308 13990TIP3 H298545 9.562 0.042 12.723 -1.7171 0.9028 -2.7979 13991TIP3 OH298546 9.738 6.304 8.368 0.5454 -0.4628 0.1480 13991TIP3 H198547 9.782 6.275 8.289 -0.0681 3.3536 -1.8109 13991TIP3 H298548 9.808 6.318 8.432 1.3136 -1.3432 -0.4888 13992TIP3 OH298549 10.260 1.212 9.170 0.3064 0.1374 0.5410 13992TIP3 H198550 10.223 1.298 9.190 -0.4844 0.1214 -0.7345 13992TIP3 H298551 10.275 1.172 9.256 -0.8053 0.9298 1.1347 13993TIP3 OH298552 7.340 3.878 8.899 -0.2087 -0.1230 -0.4172 13993TIP3 H198553 7.386 3.825 8.834 -1.7700 -1.1887 -0.6999 13993TIP3 H298554 7.247 3.859 8.885 -0.6079 -0.7892 2.4266 13994TIP3 OH298555 4.134 2.067 9.060 -0.7602 -0.3226 0.0427 13994TIP3 H198556 4.118 2.158 9.085 -0.8391 -0.2314 -0.3369 13994TIP3 H298557 4.208 2.040 9.114 -1.5143 -0.4180 1.0439 13995TIP3 OH298558 6.652 2.304 4.502 -0.1094 0.1488 -0.0605 13995TIP3 H198559 6.670 2.242 4.573 -0.7324 1.9899 1.8111 13995TIP3 H298560 6.557 2.312 4.500 -0.2514 -1.2622 -2.4372 13996TIP3 OH298561 1.353 2.033 2.064 -0.0196 0.6857 -0.7287 13996TIP3 H198562 1.360 2.047 2.158 -1.8103 -0.4062 -0.3972 13996TIP3 H298563 1.398 2.109 2.025 1.6018 0.6651 0.9605 13997TIP3 OH298564 2.105 4.566 8.868 0.5459 0.2975 -0.0292 13997TIP3 H198565 2.132 4.500 8.804 -0.6007 -0.9972 0.7448 13997TIP3 H298566 2.186 4.609 8.894 1.4973 -1.5086 0.1571 13998TIP3 OH298567 7.590 7.878 2.211 -0.0528 0.4528 0.3345 13998TIP3 H198568 7.506 7.903 2.174 0.3784 0.8272 -0.4035 13998TIP3 H298569 7.636 7.834 2.140 -0.2032 -1.1443 1.1678 13999TIP3 OH298570 10.480 2.148 3.545 -0.0525 -0.2278 0.0436 13999TIP3 H198571 10.473 2.241 3.524 1.0320 -0.5321 -1.9361 13999TIP3 H298572 10.560 2.119 3.500 -0.9286 -2.3484 -0.2908 14000TIP3 OH298573 6.999 1.016 8.137 0.2350 0.0774 -0.3627 14000TIP3 H198574 6.967 0.926 8.139 0.8837 -0.1550 0.1986 14000TIP3 H298575 6.922 1.070 8.154 0.2457 -0.4953 1.7898 14001TIP3 OH298576 5.633 8.458 2.019 0.4934 0.0321 -0.1016 14001TIP3 H198577 5.556 8.400 2.014 0.4526 0.0973 -0.2219 14001TIP3 H298578 5.602 8.535 2.066 0.8240 -0.4979 1.0258 14002TIP3 OH298579 0.086 9.912 2.275 -0.4090 -0.4504 -0.2577 14002TIP3 H198580 0.133 9.914 2.358 -0.5821 -2.3800 -0.0603 14002TIP3 H298581 0.014 9.973 2.287 0.2278 0.1684 0.5790 14003TIP3 OH298582 3.366 9.402 8.840 0.4822 -0.7348 -0.1281 14003TIP3 H198583 3.438 9.356 8.798 0.1813 -0.1710 -1.2979 14003TIP3 H298584 3.362 9.487 8.795 -0.6205 -0.5845 0.2255 14004TIP3 OH298585 3.491 9.843 9.195 0.1476 0.5628 0.1237 14004TIP3 H198586 3.579 9.852 9.233 -0.7170 2.4013 1.8498 14004TIP3 H298587 3.498 9.883 9.108 1.3775 -0.7740 -0.4297 14005TIP3 OH298588 2.690 11.123 1.552 0.1899 0.0707 0.7891 14005TIP3 H198589 2.731 11.128 1.465 -0.8265 1.7009 0.3544 14005TIP3 H298590 2.762 11.140 1.613 1.0194 -1.6032 0.3369 14006TIP3 OH298591 7.681 2.203 9.977 -0.0014 0.5440 -0.0961 14006TIP3 H198592 7.599 2.158 9.952 0.3826 -0.1456 -0.1473 14006TIP3 H298593 7.667 2.294 9.952 -1.3115 0.7336 1.2029 14007TIP3 OH298594 6.348 1.599 4.171 0.0216 0.9557 0.4503 14007TIP3 H198595 6.305 1.536 4.228 0.1454 -0.1746 -0.6630 14007TIP3 H298596 6.435 1.612 4.209 -0.1540 0.7893 0.9128 14008TIP3 OH298597 7.885 8.835 3.436 0.7050 -0.0288 -0.3066 14008TIP3 H198598 7.896 8.765 3.499 -1.1031 -0.7352 -0.7139 14008TIP3 H298599 7.859 8.791 3.355 1.8889 0.9447 -1.2596 14009TIP3 OH298600 4.296 5.560 3.751 -0.0855 0.1724 0.1253 14009TIP3 H198601 4.389 5.540 3.766 -0.0830 -0.9517 -1.1853 14009TIP3 H298602 4.281 5.642 3.798 1.4632 0.1485 0.7145 14010TIP3 OH298603 11.372 0.616 8.049 0.2390 0.4150 -0.1611 14010TIP3 H198604 11.328 0.533 8.068 0.1982 0.2053 -1.1359 14010TIP3 H298605 11.324 0.681 8.102 -0.8746 0.0975 -0.7452 14011TIP3 OH298606 9.844 10.349 9.283 -0.2877 -0.0836 0.2546 14011TIP3 H198607 9.753 10.375 9.296 -0.1571 0.4399 0.1765 14011TIP3 H298608 9.894 10.421 9.323 0.0909 -1.2826 2.0421 14012TIP3 OH298609 1.557 9.610 9.368 0.3818 -0.5399 0.1216 14012TIP3 H198610 1.570 9.594 9.461 -2.9012 1.7008 1.1243 14012TIP3 H298611 1.626 9.673 9.344 0.7935 -0.5627 1.2188 14013TIP3 OH298612 8.129 1.883 11.340 -0.9988 -0.1674 -0.2464 14013TIP3 H198613 8.144 1.903 11.432 -0.2206 -1.5098 -0.0600 14013TIP3 H298614 8.209 1.911 11.296 -1.3766 0.4903 -0.5221 14014TIP3 OH298615 8.171 9.520 2.969 0.0416 -0.3604 -0.1150 14014TIP3 H198616 8.211 9.434 2.960 -0.2226 -0.4768 -0.1905 14014TIP3 H298617 8.124 9.516 3.053 -1.7419 -1.0315 -1.0875 14015TIP3 OH298618 10.729 4.262 11.886 -0.0895 -0.2951 0.0306 14015TIP3 H198619 10.739 4.215 11.969 -1.6604 -2.2648 -0.8009 14015TIP3 H298620 10.653 4.318 11.899 0.6176 0.5971 0.4008 14016TIP3 OH298621 5.889 8.477 11.052 -0.3843 0.0084 0.5607 14016TIP3 H198622 5.802 8.498 11.018 -0.4467 0.3293 0.9112 14016TIP3 H298623 5.949 8.517 10.989 -0.4764 -0.9038 -0.1180 14017TIP3 OH298624 0.388 8.638 1.357 -0.6772 0.1628 -0.0969 14017TIP3 H198625 0.460 8.660 1.298 -0.9606 0.6247 -0.2749 14017TIP3 H298626 0.343 8.565 1.315 -2.0277 1.6977 -1.4350 14018TIP3 OH298627 0.793 2.454 11.230 -0.7434 0.1992 -0.0043 14018TIP3 H198628 0.726 2.521 11.213 0.2320 1.1220 -0.3174 14018TIP3 H298629 0.856 2.498 11.287 0.0295 -0.3861 -0.4051 14019TIP3 OH298630 1.506 0.336 1.265 0.1611 -0.6593 -0.1970 14019TIP3 H198631 1.452 0.351 1.187 0.8360 1.4329 -0.3120 14019TIP3 H298632 1.447 0.355 1.338 0.5885 1.3954 -0.3198 14020TIP3 OH298633 4.439 4.292 2.593 0.3011 0.4165 -0.3766 14020TIP3 H198634 4.417 4.201 2.614 -0.8557 0.7554 -0.0703 14020TIP3 H298635 4.506 4.285 2.525 0.0389 -0.6658 -0.5446 14021TIP3 OH298636 0.597 1.257 12.331 0.0985 0.5367 0.0319 14021TIP3 H198637 0.510 1.218 12.331 0.1448 0.4265 -0.9183 14021TIP3 H298638 0.638 1.227 12.250 1.0895 0.4439 0.5484 14022TIP3 OH298639 3.591 0.695 1.400 -0.0127 -0.2383 0.0454 14022TIP3 H198640 3.661 0.661 1.454 0.3405 0.3170 -0.0501 14022TIP3 H298641 3.615 0.671 1.311 -0.9717 -1.8068 0.1841 14023TIP3 OH298642 6.945 0.959 4.391 -0.5725 0.0734 -0.0451 14023TIP3 H198643 6.866 0.940 4.441 0.8015 -2.1008 1.5069 14023TIP3 H298644 6.923 0.937 4.300 -3.0207 3.8056 -0.5462 14024TIP3 OH298645 7.006 2.780 10.160 0.2095 -0.0223 -0.3610 14024TIP3 H198646 6.944 2.762 10.090 0.9264 0.5983 -1.1718 14024TIP3 H298647 6.954 2.776 10.240 -0.6866 -0.4045 -0.9493 14025TIP3 OH298648 11.783 4.038 4.019 -0.4061 0.0769 0.0589 14025TIP3 H198649 11.716 4.011 4.081 -0.1907 0.1497 0.3270 14025TIP3 H298650 11.864 3.997 4.051 -0.5047 -0.8295 -0.8269 14026TIP3 OH298651 1.519 5.852 4.326 -0.0543 0.0118 -0.0858 14026TIP3 H198652 1.547 5.885 4.411 -0.8486 1.3834 -0.3170 14026TIP3 H298653 1.576 5.895 4.263 -2.3584 2.7207 -0.5482 14027TIP3 OH298654 1.601 10.520 9.377 -0.0655 -0.2278 -0.2335 14027TIP3 H198655 1.627 10.574 9.452 -2.6505 0.8977 -0.0315 14027TIP3 H298656 1.669 10.536 9.311 1.3965 0.0258 1.2687 14028TIP3 OH298657 7.657 10.934 1.885 -0.0355 0.0131 0.1636 14028TIP3 H198658 7.669 11.019 1.926 0.5611 0.0000 0.0231 14028TIP3 H298659 7.741 10.916 1.842 -0.4261 -0.2674 -0.5057 14029TIP3 OH298660 11.063 2.713 4.535 0.2514 -0.0466 -0.4465 14029TIP3 H198661 11.072 2.712 4.440 -0.6788 0.0153 -0.5444 14029TIP3 H298662 11.032 2.802 4.555 -1.4311 -0.6247 -0.2943 14030TIP3 OH298663 4.613 4.764 10.481 0.4487 -0.6574 -0.6899 14030TIP3 H198664 4.601 4.679 10.524 0.2259 -1.7891 -2.8340 14030TIP3 H298665 4.527 4.784 10.445 0.7671 -0.0485 -1.1187 14031TIP3 OH298666 5.652 7.789 9.500 0.1179 0.2973 0.4892 14031TIP3 H198667 5.636 7.814 9.591 -0.4292 -1.3745 0.8949 14031TIP3 H298668 5.594 7.714 9.486 1.0496 -0.1967 -0.8759 14032TIP3 OH298669 3.548 9.952 9.780 0.1299 0.3332 0.1772 14032TIP3 H198670 3.584 10.034 9.814 -3.2293 2.1617 -0.1513 14032TIP3 H298671 3.556 9.960 9.685 0.1657 0.0663 0.1566 14033TIP3 OH298672 6.027 10.709 3.943 -0.3577 0.4362 -0.0173 14033TIP3 H198673 6.119 10.686 3.958 -0.4483 -1.0053 -1.3772 14033TIP3 H298674 5.981 10.680 4.021 -0.0561 -1.6632 -0.5734 14034TIP3 OH298675 10.955 9.461 1.598 0.3805 0.5873 -0.1292 14034TIP3 H198676 11.037 9.441 1.642 0.1446 -1.3413 -0.4846 14034TIP3 H298677 10.889 9.461 1.668 0.5077 0.9901 -0.0076 14035TIP3 OH298678 2.062 9.647 9.751 -0.8335 0.2504 0.5725 14035TIP3 H198679 2.105 9.607 9.675 1.1949 -0.4595 1.9888 14035TIP3 H298680 2.123 9.715 9.779 -0.4070 -0.9549 2.8067 14036TIP3 OH298681 0.799 4.704 0.886 0.7142 0.9967 -0.1379 14036TIP3 H198682 0.813 4.612 0.862 -2.4696 0.0917 0.9809 14036TIP3 H298683 0.705 4.718 0.874 0.2684 2.7641 3.8702 14037TIP3 OH298684 9.696 9.219 2.403 -0.5610 -0.7241 0.5041 14037TIP3 H198685 9.617 9.270 2.421 -0.0440 0.1254 0.4344 14037TIP3 H298686 9.682 9.183 2.315 0.0566 1.3275 -0.5255 14038TIP3 OH298687 4.203 5.292 10.815 0.1568 0.3769 -0.2882 14038TIP3 H198688 4.285 5.332 10.784 0.2336 1.6626 1.4077 14038TIP3 H298689 4.142 5.305 10.743 1.8338 -2.2333 -2.3495 14039TIP3 OH298690 1.677 7.252 11.167 -0.0473 -0.4922 -0.1296 14039TIP3 H198691 1.642 7.252 11.256 2.0053 -0.2991 0.7431 14039TIP3 H298692 1.725 7.335 11.161 -0.5947 -0.2673 -1.6139 14040TIP3 OH298693 2.307 3.580 9.960 -0.0442 -0.6251 -0.4874 14040TIP3 H198694 2.359 3.584 9.880 -0.8022 -0.4798 -0.9849 14040TIP3 H298695 2.369 3.598 10.030 0.7330 -1.2797 -0.9953 14041TIP3 OH298696 1.883 0.119 2.941 -0.1873 -0.0506 -0.2715 14041TIP3 H198697 1.836 0.062 2.881 1.2365 -1.4463 -0.1203 14041TIP3 H298698 1.848 0.096 3.027 1.7565 -2.2578 0.0346 14042TIP3 OH298699 2.932 4.418 4.983 -0.3177 0.2411 -0.3997 14042TIP3 H198700 2.848 4.396 4.942 -0.1134 -0.6129 -0.3772 14042TIP3 H298701 2.909 4.479 5.052 -1.1367 -1.1097 0.5780 14043TIP3 OH298702 4.330 11.540 4.497 0.2586 -0.0199 -0.1005 14043TIP3 H198703 4.309 11.502 4.582 0.6590 0.3530 0.1692 14043TIP3 H298704 4.245 11.547 4.453 0.1421 -0.9200 -0.0357 14044TIP3 OH298705 6.153 1.919 10.998 -0.0096 0.4863 0.2388 14044TIP3 H198706 6.180 2.004 10.963 0.2066 0.7314 0.9929 14044TIP3 H298707 6.198 1.912 11.082 -0.2603 -0.2462 0.3188 14045TIP3 OH298708 4.867 2.185 8.348 -0.5101 0.5002 0.0407 14045TIP3 H198709 4.948 2.161 8.302 -0.1759 -1.4439 1.5408 14045TIP3 H298710 4.880 2.277 8.372 2.2623 -0.3065 2.1010 14046TIP3 OH298711 9.831 8.521 1.341 0.2979 -0.4099 0.3168 14046TIP3 H198712 9.893 8.484 1.404 0.4089 -0.8591 -0.0616 14046TIP3 H298713 9.847 8.474 1.260 -1.5171 -1.5726 0.5686 14047TIP3 OH298714 11.753 6.058 1.994 0.1699 0.7076 -0.6016 14047TIP3 H198715 11.764 6.033 1.902 -0.1685 1.5041 -0.8701 14047TIP3 H298716 11.676 6.115 1.994 0.3321 0.9358 0.1383 14048TIP3 OH298717 3.732 11.560 3.891 -0.3964 0.8060 -0.1861 14048TIP3 H198718 3.808 11.502 3.901 -1.9391 -1.6365 -1.6164 14048TIP3 H298719 3.712 11.589 3.980 0.2785 -1.1514 0.6725 14049TIP3 OH298720 5.790 4.821 5.344 -0.3833 0.2390 0.5254 14049TIP3 H198721 5.772 4.747 5.286 -0.4855 0.1972 0.6099 14049TIP3 H298722 5.884 4.818 5.358 -0.3494 0.2887 0.3086 14050TIP3 OH298723 11.404 8.131 10.211 0.4262 0.0625 -0.2722 14050TIP3 H198724 11.467 8.064 10.237 -0.2932 -1.0222 -1.2230 14050TIP3 H298725 11.455 8.212 10.206 1.2687 -0.3551 1.0955 14051TIP3 OH298726 1.475 7.469 2.753 -0.0317 0.0094 -0.6043 14051TIP3 H198727 1.538 7.419 2.701 -0.4701 -2.3777 1.0179 14051TIP3 H298728 1.390 7.442 2.719 -0.2785 -0.5214 0.3935 14052TIP3 OH298729 10.412 7.223 2.720 0.0506 -0.0862 -0.3974 14052TIP3 H198730 10.318 7.205 2.715 0.2808 -1.8762 0.7272 14052TIP3 H298731 10.419 7.318 2.707 -2.0704 0.3551 1.1090 14053TIP3 OH298732 6.360 11.031 0.392 -0.4842 0.1172 -0.8587 14053TIP3 H198733 6.306 11.092 0.342 -0.6316 0.9602 0.2891 14053TIP3 H298734 6.425 10.999 0.329 -1.6227 -0.0677 -1.9734 14054TIP3 OH298735 2.624 5.113 3.040 -0.8749 0.3457 0.3939 14054TIP3 H198736 2.560 5.087 3.105 0.0932 -1.4995 0.6640 14054TIP3 H298737 2.618 5.047 2.972 -0.7448 1.3583 -0.6291 14055TIP3 OH298738 3.525 9.672 3.802 0.1753 -0.2293 0.0717 14055TIP3 H198739 3.544 9.752 3.850 1.9121 -0.4068 -0.2471 14055TIP3 H298740 3.445 9.638 3.843 -0.0937 1.1796 0.7899 14056TIP3 OH298741 0.783 7.844 9.154 0.2882 0.5199 -0.1273 14056TIP3 H198742 0.773 7.758 9.113 -1.3229 0.7394 -0.2591 14056TIP3 H298743 0.775 7.906 9.082 0.2773 0.8160 0.1268 14057TIP3 OH298744 10.455 2.514 12.428 -0.3661 -0.2583 0.0131 14057TIP3 H198745 10.543 2.505 12.463 0.4546 0.0258 -1.8489 14057TIP3 H298746 10.444 2.609 12.415 -0.6724 -0.3501 -0.4188 14058TIP3 OH298747 4.135 7.626 0.563 -0.1742 -0.5626 0.4302 14058TIP3 H198748 4.173 7.639 0.476 0.2696 0.2021 0.7262 14058TIP3 H298749 4.208 7.641 0.623 -0.6473 -0.3467 0.9589 14059TIP3 OH298750 2.052 2.954 12.360 -0.2122 -0.3970 -0.2755 14059TIP3 H198751 2.138 2.912 12.354 -0.0551 0.0717 -2.5088 14059TIP3 H298752 1.994 2.893 12.314 -0.4619 0.6455 -1.3751 14060TIP3 OH298753 11.258 9.293 3.824 0.2883 1.0265 -0.1016 14060TIP3 H198754 11.299 9.299 3.910 2.1498 2.5602 -1.0030 14060TIP3 H298755 11.190 9.360 3.824 0.4291 1.1688 0.1165 14061TIP3 OH298756 4.813 6.359 1.639 0.0583 0.7332 -0.3566 14061TIP3 H198757 4.827 6.276 1.594 0.8480 0.3682 0.5306 14061TIP3 H298758 4.810 6.336 1.732 0.5676 1.7223 -0.0759 14062TIP3 OH298759 5.197 8.169 10.659 -0.1173 0.0629 1.0783 14062TIP3 H198760 5.241 8.085 10.671 0.7968 0.2187 -0.8279 14062TIP3 H298761 5.260 8.233 10.692 -0.7291 0.0580 2.3335 14063TIP3 OH298762 0.880 8.988 10.475 0.0687 0.3299 -0.1782 14063TIP3 H198763 0.816 8.989 10.546 -0.5458 1.8009 -0.7146 14063TIP3 H298764 0.963 8.966 10.518 -0.5751 -0.4574 0.7080 14064TIP3 OH298765 6.601 11.692 9.404 0.1869 -0.1784 0.1489 14064TIP3 H198766 6.648 11.764 9.362 1.3758 -1.6912 -1.2474 14064TIP3 H298767 6.566 11.640 9.332 -1.0417 -0.7742 1.1322 14065TIP3 OH298768 1.432 11.252 0.730 -0.3370 -0.0281 -0.4454 14065TIP3 H198769 1.436 11.247 0.825 -2.5670 0.0953 -0.3073 14065TIP3 H298770 1.503 11.194 0.700 0.6113 0.2002 1.2586 14066TIP3 OH298771 7.464 5.906 0.195 -0.4934 -0.2285 0.7415 14066TIP3 H198772 7.431 5.962 0.124 -0.7196 -0.6688 0.4978 14066TIP3 H298773 7.414 5.825 0.187 -0.1549 -0.4730 1.0853 14067TIP3 OH298774 4.565 5.787 8.797 -0.2989 -0.0023 0.4465 14067TIP3 H198775 4.615 5.711 8.825 1.7355 0.4751 -1.6442 14067TIP3 H298776 4.478 5.752 8.776 0.0641 -1.4130 1.1495 14068TIP3 OH298777 6.792 7.719 10.472 -0.1310 -0.1845 0.0614 14068TIP3 H198778 6.859 7.784 10.454 -1.5136 1.1436 -0.5203 14068TIP3 H298779 6.757 7.696 10.386 -0.6508 -0.6049 0.3774 14069TIP3 OH298780 6.119 6.734 10.216 -0.5521 0.3872 0.4165 14069TIP3 H198781 6.167 6.718 10.297 -1.1249 -0.5666 0.5825 14069TIP3 H298782 6.149 6.666 10.156 0.7637 1.8056 -0.6091 14070TIP3 OH298783 3.321 8.382 13.125 0.1491 0.5425 0.0340 14070TIP3 H198784 3.251 8.389 13.060 0.9447 1.2549 -0.7775 14070TIP3 H298785 3.365 8.299 13.105 0.3209 0.7049 -0.2640 14071TIP3 OH298786 1.454 5.355 3.903 0.1701 -0.1308 -0.1662 14071TIP3 H198787 1.372 5.367 3.951 1.0540 2.2929 0.8735 14071TIP3 H298788 1.513 5.317 3.968 -0.0959 -2.0091 -0.9546 14072TIP3 OH298789 3.824 3.238 0.398 -0.1362 0.1284 0.1463 14072TIP3 H198790 3.837 3.223 0.492 -0.6511 1.3187 0.4347 14072TIP3 H298791 3.829 3.151 0.359 -0.0387 -0.4069 1.2961 14073TIP3 OH298792 7.304 3.860 0.228 -0.2472 -0.0374 0.3147 14073TIP3 H198793 7.351 3.892 0.305 -0.3752 1.3240 -0.1369 14073TIP3 H298794 7.305 3.934 0.167 -1.1947 -0.6758 -0.5149 14074TIP3 OH298795 4.325 8.514 3.933 0.4005 -0.4887 0.0027 14074TIP3 H198796 4.297 8.501 4.023 -1.2464 0.3483 -0.3446 14074TIP3 H298797 4.342 8.608 3.926 1.1707 -0.6514 -0.3799 14075TIP3 OH298798 11.506 10.323 10.931 -0.4584 -0.2254 0.0291 14075TIP3 H198799 11.472 10.286 11.012 2.4097 -1.4191 0.8278 14075TIP3 H298800 11.550 10.404 10.958 0.4220 -0.5713 -0.3180 14076TIP3 OH298801 0.100 0.180 10.818 -0.2449 -0.5496 0.2030 14076TIP3 H198802 0.076 0.110 10.879 -1.2379 -1.0099 -0.6972 14076TIP3 H298803 0.075 0.147 10.732 -1.4862 1.2263 -0.1584 14077TIP3 OH298804 4.746 5.134 5.219 -0.5610 0.1988 -0.0075 14077TIP3 H198805 4.769 5.121 5.311 0.3359 1.7649 0.0274 14077TIP3 H298806 4.802 5.073 5.171 2.2372 2.3672 0.2444 14078TIP3 OH298807 5.049 2.574 0.927 -0.3576 -0.1657 -0.2875 14078TIP3 H198808 5.012 2.614 1.006 -1.8452 -3.2581 0.7678 14078TIP3 H298809 5.143 2.569 0.944 -0.4113 0.8780 0.4334 14079TIP3 OH298810 10.750 5.148 8.785 0.1881 -0.2139 -0.6282 14079TIP3 H198811 10.792 5.222 8.828 -0.9253 0.0885 -0.0515 14079TIP3 H298812 10.656 5.167 8.789 -0.2400 -2.2905 0.7794 14080TIP3 OH298813 1.234 6.864 2.326 -0.2473 0.0354 -0.0123 14080TIP3 H198814 1.274 6.777 2.335 0.1533 0.0819 -1.2029 14080TIP3 H298815 1.141 6.848 2.335 -0.3447 -0.8361 -2.0572 14081TIP3 OH298816 5.934 1.203 10.155 0.1605 -0.4007 -0.3419 14081TIP3 H198817 5.992 1.241 10.222 -1.4048 -0.4162 1.0835 14081TIP3 H298818 5.957 1.110 10.154 -1.8945 -1.0915 2.5950 14082TIP3 OH298819 8.533 10.063 13.048 0.1860 -0.0655 -0.1615 14082TIP3 H198820 8.624 10.066 13.078 0.3560 -0.6235 -0.6016 14082TIP3 H298821 8.528 10.131 12.980 0.7573 -1.2112 -1.3975 14083TIP3 OH298822 5.745 10.205 4.732 0.1434 0.5097 0.1622 14083TIP3 H198823 5.677 10.241 4.674 1.3084 1.7488 -0.4899 14083TIP3 H298824 5.725 10.245 4.817 1.5066 2.9897 -0.5834 14084TIP3 OH298825 10.783 10.370 1.873 -0.7020 0.4194 -0.0173 14084TIP3 H198826 10.865 10.393 1.829 -0.3693 0.6089 0.6829 14084TIP3 H298827 10.788 10.415 1.957 -1.8367 0.9885 -0.2411 14085TIP3 OH298828 7.043 10.604 4.115 -0.9145 -0.3950 -0.0713 14085TIP3 H198829 7.018 10.513 4.099 -3.3342 0.4981 -2.0870 14085TIP3 H298830 7.118 10.619 4.057 0.0701 -1.2814 0.9241 14086TIP3 OH298831 0.852 11.098 11.097 -0.5454 0.3851 -0.4296 14086TIP3 H198832 0.899 11.180 11.110 -0.9017 0.3757 1.1116 14086TIP3 H298833 0.850 11.057 11.184 0.4231 -1.7025 -1.3272 14087TIP3 OH298834 11.169 11.685 10.051 -0.4525 -0.0799 -0.1954 14087TIP3 H198835 11.094 11.742 10.067 -1.0517 -1.0180 0.4641 14087TIP3 H298836 11.246 11.739 10.071 -0.9652 0.7576 -0.4598 14088TIP3 OH298837 2.400 0.684 1.270 0.0279 -0.1974 -0.2924 14088TIP3 H198838 2.352 0.603 1.285 -1.1363 0.0939 -2.0586 14088TIP3 H298839 2.331 0.749 1.255 0.9650 0.7573 -0.5347 14089TIP3 OH298840 9.755 0.111 10.955 0.5779 0.4830 -0.3791 14089TIP3 H198841 9.807 0.191 10.956 -2.0818 2.3586 1.4335 14089TIP3 H298842 9.672 0.137 10.916 -0.6497 -1.1445 0.9936 14090TIP3 OH298843 3.908 10.406 8.367 0.1057 0.6518 0.1097 14090TIP3 H198844 3.900 10.359 8.284 -0.1652 -0.1637 0.5884 14090TIP3 H298845 3.879 10.343 8.433 1.4242 0.8963 0.9424 14091TIP3 OH298846 6.492 9.440 1.605 0.0284 0.2352 0.0476 14091TIP3 H198847 6.467 9.529 1.578 1.3149 0.7634 0.5199 14091TIP3 H298848 6.496 9.390 1.523 0.1789 0.8448 -0.3242 14092TIP3 OH298849 5.530 5.703 3.619 -0.0206 -0.2697 0.2902 14092TIP3 H198850 5.499 5.631 3.564 1.8464 0.8731 -2.4965 14092TIP3 H298851 5.464 5.772 3.608 -0.0069 -0.2948 0.0546 14093TIP3 OH298852 2.522 1.961 7.994 0.4900 -0.0957 -0.5247 14093TIP3 H198853 2.464 1.958 8.069 1.5557 1.7382 0.4357 14093TIP3 H298854 2.569 1.877 7.996 0.5505 -0.0388 0.8972 14094TIP3 OH298855 8.241 8.051 4.523 0.6091 0.2149 -0.0132 14094TIP3 H198856 8.185 8.022 4.595 -0.4335 -1.3023 -1.3532 14094TIP3 H298857 8.281 7.970 4.491 -1.1283 0.3386 -2.8779 14095TIP3 OH298858 11.013 3.370 0.415 0.3208 -0.0669 0.6063 14095TIP3 H198859 10.993 3.440 0.352 -0.9919 -1.3351 -0.4427 14095TIP3 H298860 11.108 3.369 0.420 0.4186 0.7037 -0.6336 14096TIP3 OH298861 2.473 2.862 0.068 -0.6176 -0.4161 -0.2629 14096TIP3 H198862 2.542 2.928 0.078 -1.1119 0.0178 0.3492 14096TIP3 H298863 2.519 2.778 0.081 -0.6257 -0.0543 3.0623 14097TIP3 OH298864 7.688 2.034 0.040 0.2463 -0.4825 -0.1537 14097TIP3 H198865 7.610 2.077 0.007 0.6938 -0.2970 -1.0089 14097TIP3 H298866 7.750 2.105 0.056 0.3496 -0.6540 0.2116 14098TIP3 OH298867 7.391 4.559 10.575 0.1795 -1.1106 0.1154 14098TIP3 H198868 7.336 4.495 10.528 -1.2681 0.6018 -0.6573 14098TIP3 H298869 7.479 4.542 10.543 -0.4133 -1.6313 -1.3565 14099TIP3 OH298870 11.071 11.757 3.776 -0.0179 0.3098 0.0276 14099TIP3 H198871 11.083 11.821 3.705 -1.2687 1.7164 1.0059 14099TIP3 H298872 11.029 11.807 3.846 -3.3194 -2.0975 0.0015 14100TIP3 OH298873 2.764 3.216 12.264 -0.0529 0.1616 -0.4695 14100TIP3 H198874 2.794 3.134 12.302 0.5249 0.9084 0.7374 14100TIP3 H298875 2.690 3.191 12.207 -0.2302 -1.1098 0.2894 14101TIP3 OH298876 7.731 9.493 10.548 -0.0991 -0.2140 0.0012 14101TIP3 H198877 7.687 9.577 10.562 0.4374 0.3198 -1.3363 14101TIP3 H298878 7.814 9.516 10.506 0.8076 -1.3038 1.1371 14102TIP3 OH298879 0.097 5.296 3.626 0.1327 0.8002 0.4842 14102TIP3 H198880 0.067 5.339 3.707 0.3709 -0.0214 1.0193 14102TIP3 H298881 0.079 5.203 3.640 -1.1925 0.7953 -1.0209 14103TIP3 OH298882 4.411 1.191 1.659 -0.0146 0.1173 0.4418 14103TIP3 H198883 4.463 1.271 1.660 0.5900 -0.2523 2.7155 14103TIP3 H298884 4.475 1.121 1.673 -0.9156 -0.4764 1.6936 14104TIP3 OH298885 7.559 5.634 0.111 -0.3376 -0.0372 -0.0288 14104TIP3 H198886 7.466 5.656 0.115 -0.8126 -1.8870 -0.0625 14104TIP3 H298887 7.563 5.542 0.139 1.2339 -0.6040 -1.9307 14105TIP3 OH298888 8.140 7.008 8.935 0.2358 -0.3107 0.1911 14105TIP3 H198889 8.050 7.002 8.905 0.0423 0.0880 0.6693 14105TIP3 H298890 8.192 6.974 8.863 -0.3497 -1.3786 0.2533 14106TIP3 OH298891 10.073 4.307 0.425 0.8327 0.3970 0.3795 14106TIP3 H198892 10.052 4.214 0.416 1.5222 0.3882 -1.4756 14106TIP3 H298893 10.078 4.321 0.520 2.3667 -1.8267 0.6890 14107TIP3 OH298894 11.274 10.886 0.747 -0.3523 0.1765 -0.0058 14107TIP3 H198895 11.358 10.897 0.791 0.1406 -0.5373 -0.7543 14107TIP3 H298896 11.285 10.926 0.661 -0.5522 -0.5154 -0.3631 14108TIP3 OH298897 2.817 11.526 11.957 0.1078 -0.4813 -0.0630 14108TIP3 H198898 2.724 11.514 11.976 -0.0893 0.6441 -0.2175 14108TIP3 H298899 2.845 11.443 11.918 -0.5515 -1.2213 0.9982 14109TIP3 OH298900 5.054 10.978 12.244 -0.3547 -0.4299 0.2367 14109TIP3 H198901 5.084 10.891 12.217 -1.0843 -0.5244 -0.2995 14109TIP3 H298902 4.959 10.970 12.248 -0.4341 0.3773 0.0493 14110TIP3 OH298903 0.091 1.430 11.194 0.1984 0.5915 0.5771 14110TIP3 H198904 0.017 1.487 11.169 -1.5803 -0.6799 2.5949 14110TIP3 H298905 0.116 1.387 11.112 -2.0212 0.2953 -0.0316 14111TIP3 OH298906 4.290 2.597 3.488 0.3879 0.3993 0.1645 14111TIP3 H198907 4.385 2.585 3.479 0.7088 1.2754 1.8909 14111TIP3 H298908 4.273 2.685 3.455 0.0183 -0.0481 -0.8896 14112TIP3 OH298909 9.947 11.342 12.223 0.0544 0.6267 -0.8487 14112TIP3 H198910 9.856 11.343 12.253 0.2891 0.4097 -0.0976 14112TIP3 H298911 9.992 11.285 12.285 0.4942 -0.1818 -1.8820 14113TIP3 OH298912 11.298 8.138 2.344 -0.8283 -0.2454 -0.3054 14113TIP3 H198913 11.244 8.162 2.419 0.9202 -1.2911 1.3626 14113TIP3 H298914 11.258 8.185 2.270 -2.1662 1.4208 1.3833 14114TIP3 OH298915 2.648 7.427 1.402 0.3622 -0.4418 -0.7942 14114TIP3 H198916 2.633 7.360 1.469 0.0450 0.7799 0.4128 14114TIP3 H298917 2.736 7.460 1.421 -0.2106 0.7802 -0.1466 14115TIP3 OH298918 9.328 1.388 2.402 0.1610 0.1255 -0.0243 14115TIP3 H198919 9.245 1.430 2.379 0.3478 0.4830 -0.0595 14115TIP3 H298920 9.392 1.459 2.397 0.6145 -0.3207 -0.8548 14116TIP3 OH298921 10.899 9.997 3.960 -0.1563 0.2314 -0.3199 14116TIP3 H198922 10.959 9.979 3.887 -0.4914 1.4513 -0.9337 14116TIP3 H298923 10.821 10.034 3.919 -0.8690 -0.2558 0.5668 14117TIP3 OH298924 5.984 10.340 4.811 0.3030 0.5854 0.2808 14117TIP3 H198925 5.996 10.272 4.877 3.5338 -0.2638 -1.0217 14117TIP3 H298926 5.893 10.331 4.783 -0.6744 -0.1467 3.2891 14118TIP3 OH298927 2.999 2.540 10.435 -0.0545 0.2292 -0.2722 14118TIP3 H198928 3.021 2.531 10.527 1.8404 0.0491 -0.6896 14118TIP3 H298929 2.916 2.587 10.434 0.1251 0.6568 1.5015 14119TIP3 OH298930 11.339 1.762 1.680 0.0261 0.5072 -0.2559 14119TIP3 H198931 11.305 1.722 1.759 1.0697 0.5793 0.2384 14119TIP3 H298932 11.261 1.780 1.627 -0.6251 -0.1242 0.4668 14120TIP3 OH298933 2.504 6.218 3.392 -0.0891 0.2469 -0.0152 14120TIP3 H198934 2.437 6.261 3.444 1.2266 0.5383 1.5189 14120TIP3 H298935 2.586 6.260 3.419 1.1234 -2.3160 0.6515 14121TIP3 OH298936 7.224 2.662 1.626 0.6622 0.2038 -0.0652 14121TIP3 H198937 7.146 2.633 1.673 0.2063 -1.5449 -1.7341 14121TIP3 H298938 7.285 2.588 1.634 1.0210 0.3684 -1.1585 14122TIP3 OH298939 8.674 3.127 10.975 0.6282 0.2501 0.3016 14122TIP3 H198940 8.670 3.032 10.976 -0.2108 0.2701 2.0987 14122TIP3 H298941 8.756 3.149 11.020 -0.2636 0.3665 1.9418 14123TIP3 OH298942 10.274 7.800 8.999 0.1405 0.0288 -0.1402 14123TIP3 H198943 10.336 7.872 9.002 1.2973 -0.9653 0.4801 14123TIP3 H298944 10.195 7.835 9.041 0.6531 0.9570 0.0720 14124TIP3 OH298945 0.284 6.832 3.383 -0.0846 0.3464 -0.1323 14124TIP3 H198946 0.296 6.739 3.364 -0.4396 0.5865 -1.7351 14124TIP3 H298947 0.331 6.846 3.464 -0.6361 -1.3789 0.5475 14125TIP3 OH298948 0.984 7.794 3.301 0.0249 0.8553 0.0618 14125TIP3 H198949 1.026 7.718 3.260 0.2577 1.9582 -1.8471 14125TIP3 H298950 0.903 7.759 3.338 0.1749 -0.3483 -0.6884 14126TIP3 OH298951 3.579 9.544 2.867 -0.0634 0.2651 -0.5215 14126TIP3 H198952 3.610 9.550 2.777 -1.4421 -0.7709 -1.0930 14126TIP3 H298953 3.621 9.618 2.912 0.4395 0.9471 -2.0630 14127TIP3 OH298954 5.420 3.006 1.915 0.4197 0.3481 0.0688 14127TIP3 H198955 5.412 3.101 1.921 2.5600 0.7606 -2.2008 14127TIP3 H298956 5.508 2.987 1.947 0.3358 -0.7692 -0.3047 14128TIP3 OH298957 9.475 10.108 12.727 0.2331 0.1807 0.2514 14128TIP3 H198958 9.395 10.138 12.683 -0.3438 -2.3282 -0.5734 14128TIP3 H298959 9.444 10.078 12.813 0.9983 2.8625 1.5889 14129TIP3 OH298960 11.672 6.218 0.390 -0.3879 -0.0024 -0.0543 14129TIP3 H198961 11.644 6.221 0.299 0.8545 1.7494 -0.4262 14129TIP3 H298962 11.590 6.213 0.440 -1.1998 1.1184 -1.2078 14130TIP3 OH298963 1.171 8.061 12.691 0.1632 0.0522 -0.2053 14130TIP3 H198964 1.136 7.977 12.661 -1.3056 0.2493 0.8282 14130TIP3 H298965 1.159 8.120 12.617 -0.1917 -0.2989 -0.4310 14131TIP3 OH298966 4.371 11.144 3.279 0.2627 -0.1780 0.1733 14131TIP3 H198967 4.318 11.071 3.310 0.0152 -0.1278 -0.1229 14131TIP3 H298968 4.313 11.220 3.284 0.2510 -0.1512 -0.3076 14132TIP3 OH298969 4.839 8.687 12.029 0.4054 0.1554 -0.1999 14132TIP3 H198970 4.768 8.735 12.071 0.0640 0.1633 -0.7698 14132TIP3 H298971 4.917 8.740 12.044 -0.1952 1.6727 -2.0655 14133TIP3 OH298972 5.895 1.828 8.872 0.0259 -0.3336 0.3031 14133TIP3 H198973 5.822 1.765 8.879 -0.2647 -0.0362 -0.0471 14133TIP3 H298974 5.933 1.811 8.786 -1.4035 1.4090 -0.7440 14134TIP3 OH298975 8.272 5.150 9.377 -0.0493 0.5888 -0.0704 14134TIP3 H198976 8.288 5.228 9.324 0.0348 1.1045 0.6983 14134TIP3 H298977 8.245 5.184 9.463 1.0781 -0.1980 0.6237 14135TIP3 OH298978 6.055 1.295 1.892 -0.0119 0.8095 0.4145 14135TIP3 H198979 5.975 1.334 1.858 0.7135 1.2422 -0.8771 14135TIP3 H298980 6.055 1.316 1.985 -1.9879 -0.2644 0.7021 14136TIP3 OH298981 5.195 6.033 1.812 0.3213 0.4185 0.5933 14136TIP3 H198982 5.243 5.976 1.753 1.0226 2.5537 -1.0207 14136TIP3 H298983 5.261 6.063 1.875 -0.0478 -0.4860 1.4434 14137TIP3 OH298984 4.205 8.889 1.437 0.4609 -0.1891 -0.2426 14137TIP3 H198985 4.127 8.944 1.445 1.2076 0.8354 0.2424 14137TIP3 H298986 4.263 8.937 1.378 2.1628 0.8469 2.1274 14138TIP3 OH298987 10.701 11.550 12.241 0.3138 -0.1827 0.0801 14138TIP3 H198988 10.654 11.633 12.254 -1.4465 -1.3954 2.2705 14138TIP3 H298989 10.793 11.574 12.240 -0.1925 2.0270 -1.6674 14139TIP3 OH298990 4.517 4.801 12.916 -0.9431 -0.8888 -0.1668 14139TIP3 H198991 4.609 4.791 12.941 -0.6757 1.2392 -0.0723 14139TIP3 H298992 4.519 4.808 12.820 -0.8840 -0.1054 -0.1203 14140TIP3 OH298993 6.624 7.992 11.741 -0.6336 -0.0527 0.2256 14140TIP3 H198994 6.651 7.900 11.751 0.6757 0.1613 -1.0378 14140TIP3 H298995 6.555 7.989 11.675 0.0896 -0.0408 -0.5437 14141TIP3 OH298996 8.228 7.061 0.604 0.0432 0.1477 0.2507 14141TIP3 H198997 8.233 7.020 0.518 -1.2794 2.0305 -0.7858 14141TIP3 H298998 8.160 7.012 0.650 0.8344 -0.9367 0.2918 14142TIP3 OH298999 1.564 5.955 1.207 0.0325 -0.1447 -0.6232 14142TIP3 H199000 1.490 6.001 1.168 -0.2090 -1.2019 -1.4543 14142TIP3 H299001 1.531 5.867 1.226 0.1158 0.3230 2.0692 14143TIP3 OH299002 11.337 0.378 9.826 -0.1239 0.6168 -0.3150 14143TIP3 H199003 11.287 0.443 9.777 1.6851 1.4798 -1.0950 14143TIP3 H299004 11.428 0.407 9.820 0.5452 -1.0673 0.7695 14144TIP3 OH299005 9.294 4.180 0.998 -0.4059 0.3869 0.3031 14144TIP3 H199006 9.297 4.129 0.917 -1.7567 0.1555 0.3683 14144TIP3 H299007 9.304 4.116 1.068 0.2672 0.5243 0.3373 14145TIP3 OH299008 5.535 3.049 10.188 0.1133 -0.5409 0.1663 14145TIP3 H199009 5.518 2.954 10.187 -0.5948 -0.4241 -0.9792 14145TIP3 H299010 5.479 3.083 10.119 2.3352 0.3791 -1.2898 14146TIP3 OH299011 4.011 11.092 13.049 0.0797 0.0123 -0.5101 14146TIP3 H199012 4.081 11.152 13.024 -0.6178 -0.1151 -3.0992 14146TIP3 H299013 4.056 11.010 13.069 0.7529 0.2389 -1.0549 14147TIP3 OH299014 9.381 0.393 8.677 -0.0717 0.0884 -0.3466 14147TIP3 H199015 9.323 0.419 8.605 0.9085 -0.0635 -1.2087 14147TIP3 H299016 9.353 0.304 8.700 0.0166 -0.0939 -0.9512 14148TIP3 OH299017 6.526 4.572 12.966 0.1107 0.1144 -0.3281 14148TIP3 H199018 6.509 4.590 12.873 1.2874 -1.0894 -0.8051 14148TIP3 H299019 6.558 4.482 12.967 -0.5683 -0.1350 1.3463 14149TIP3 OH299020 4.435 6.738 9.928 0.0317 0.5790 -0.5790 14149TIP3 H199021 4.430 6.795 10.005 1.1967 0.6044 -0.5134 14149TIP3 H299022 4.375 6.778 9.865 -0.1232 1.1529 -0.0743 14150TIP3 OH299023 3.325 0.721 4.191 -0.0242 -0.3061 0.1821 14150TIP3 H199024 3.328 0.629 4.165 -2.2441 0.1291 -1.9674 14150TIP3 H299025 3.242 0.730 4.237 0.5406 0.4920 1.0883 14151TIP3 OH299026 8.397 1.247 10.089 0.3246 -0.5097 0.0975 14151TIP3 H199027 8.470 1.261 10.028 0.1909 -2.4917 -0.6016 14151TIP3 H299028 8.372 1.335 10.118 0.3303 0.5632 -2.8056 14152TIP3 OH299029 6.714 10.287 0.760 0.0048 0.0750 0.2068 14152TIP3 H199030 6.778 10.247 0.818 1.3876 0.2512 -1.1473 14152TIP3 H299031 6.649 10.326 0.819 1.1439 -0.0731 1.6085 14153TIP3 OH299032 11.308 3.369 1.084 -0.1472 0.0609 -0.7327 14153TIP3 H199033 11.375 3.426 1.123 -1.8759 2.7760 -1.4148 14153TIP3 H299034 11.356 3.315 1.021 1.4447 2.0418 -1.3421 14154TIP3 OH299035 4.514 0.274 10.169 0.0541 -0.0401 -0.2583 14154TIP3 H199036 4.530 0.239 10.257 0.4835 -1.2077 -0.7791 14154TIP3 H299037 4.585 0.238 10.115 -0.2165 0.6378 -1.0891 14155TIP3 OH299038 2.467 5.843 8.446 -0.2165 -0.0831 -0.7076 14155TIP3 H199039 2.548 5.869 8.490 -1.0827 -0.2773 1.0707 14155TIP3 H299040 2.466 5.894 8.365 1.5813 0.0498 -0.6927 14156TIP3 OH299041 1.856 5.591 1.850 0.3049 0.0592 0.5974 14156TIP3 H199042 1.948 5.576 1.827 0.4857 2.5657 -0.7174 14156TIP3 H299043 1.853 5.583 1.945 1.7019 -0.8545 0.5857 14157TIP3 OH299044 2.272 3.931 3.442 0.4432 -0.3232 -0.2030 14157TIP3 H199045 2.282 3.988 3.366 1.9294 0.0512 0.2242 14157TIP3 H299046 2.210 3.864 3.414 0.3395 0.2658 -1.4656 14158TIP3 OH299047 4.063 6.964 12.992 -0.3742 0.0220 -0.5488 14158TIP3 H199048 4.122 6.889 13.002 -1.2354 -0.3749 2.2398 14158TIP3 H299049 3.996 6.933 12.930 -1.0621 -1.8381 0.9979 14159TIP3 OH299050 1.016 10.350 4.039 -0.2457 -0.6334 -0.0558 14159TIP3 H199051 0.943 10.371 4.097 0.0880 0.6870 -0.0910 14159TIP3 H299052 1.044 10.262 4.066 -0.4013 -0.2423 1.4514 14160TIP3 OH299053 8.236 3.760 1.838 -0.0644 -0.2943 -0.0110 14160TIP3 H199054 8.168 3.733 1.899 -1.4053 -2.8807 -2.4497 14160TIP3 H299055 8.289 3.682 1.825 0.1785 0.1680 -2.0823 14161TIP3 OH299056 1.109 10.186 3.385 0.2027 -0.0098 0.2967 14161TIP3 H199057 1.023 10.208 3.419 1.0598 1.5878 1.5957 14161TIP3 H299058 1.093 10.149 3.299 -1.6425 2.8247 -0.6994 14162TIP3 OH299059 3.647 0.172 11.166 0.6824 -0.3921 0.4104 14162TIP3 H199060 3.573 0.125 11.128 0.5201 -1.8464 2.3761 14162TIP3 H299061 3.647 0.256 11.120 -2.6203 -0.0281 0.7736 14163TIP3 OH299062 1.255 11.746 11.547 0.0901 0.6160 0.5461 14163TIP3 H199063 1.235 11.812 11.480 -1.2834 -0.0653 0.2550 14163TIP3 H299064 1.236 11.790 11.630 0.6389 1.0678 0.4406 14164TIP3 OH299065 10.697 0.522 10.204 -0.7996 0.3631 -0.0465 14164TIP3 H199066 10.773 0.549 10.153 -1.7797 -1.2989 -2.5989 14164TIP3 H299067 10.725 0.529 10.296 1.4308 2.4521 -0.7820 14165TIP3 OH299068 9.794 11.521 3.912 -0.3800 -0.0519 0.1400 14165TIP3 H199069 9.809 11.614 3.926 3.1103 -0.6064 0.9529 14165TIP3 H299070 9.766 11.489 3.998 -1.5413 0.2062 -0.1298 14166TIP3 OH299071 3.337 10.912 0.073 0.8140 -0.2900 -0.5047 14166TIP3 H199072 3.427 10.919 0.042 1.0667 -0.8722 0.0672 14166TIP3 H299073 3.333 10.826 0.116 0.6152 0.6509 1.4801 14167TIP3 OH299074 4.150 6.200 1.580 -0.2131 -0.0711 -0.1664 14167TIP3 H199075 4.127 6.118 1.623 3.5730 -1.1011 0.2022 14167TIP3 H299076 4.172 6.259 1.651 -1.0352 0.6634 -0.5029 14168TIP3 OH299077 2.351 7.315 0.667 0.0617 0.4513 -0.8356 14168TIP3 H199078 2.263 7.329 0.703 0.8320 0.7936 1.0354 14168TIP3 H299079 2.337 7.256 0.593 -1.7195 0.3313 -0.4671 14169TIP3 OH299080 7.690 1.227 2.565 -0.0088 0.0903 0.2262 14169TIP3 H199081 7.657 1.146 2.604 1.5641 -0.8215 -0.2784 14169TIP3 H299082 7.729 1.275 2.638 1.9643 -1.1252 0.0398 14170TIP3 OH299083 1.810 9.626 4.564 0.1479 0.3910 0.0287 14170TIP3 H199084 1.818 9.625 4.659 -0.0268 -1.1896 0.0557 14170TIP3 H299085 1.868 9.556 4.534 -1.4728 -0.6635 -0.8376 14171TIP3 OH299086 11.093 4.664 3.196 0.2930 0.3038 -0.3174 14171TIP3 H199087 11.078 4.607 3.120 1.0520 0.0560 -0.2899 14171TIP3 H299088 11.153 4.614 3.252 -0.5297 0.3321 0.6228 14172TIP3 OH299089 1.147 8.051 11.021 0.0498 0.5101 -0.4093 14172TIP3 H199090 1.092 8.127 11.001 -0.3529 0.1245 -0.7880 14172TIP3 H299091 1.233 8.074 10.985 0.1925 1.1792 0.3228 14173TIP3 OH299092 9.619 8.251 4.237 -0.4287 0.2775 -0.3390 14173TIP3 H199093 9.682 8.315 4.270 -1.1634 -0.2968 2.3813 14173TIP3 H299094 9.562 8.301 4.179 0.2859 1.6209 0.0817 14174TIP3 OH299095 2.005 5.095 4.236 -0.6825 -0.0273 0.0203 14174TIP3 H199096 1.925 5.053 4.204 -0.6727 0.4756 -0.6882 14174TIP3 H299097 1.974 5.157 4.302 -0.9390 0.5419 -0.6235 14175TIP3 OH299098 7.699 0.876 11.820 0.1308 0.1454 0.4660 14175TIP3 H199099 7.692 0.887 11.726 0.0010 0.8102 0.5474 14175TIP3 H299100 7.625 0.926 11.855 0.1017 -0.2026 0.9120 14176TIP3 OH299101 4.186 0.430 3.484 0.2355 0.6055 0.3166 14176TIP3 H199102 4.187 0.499 3.418 1.1254 -1.7179 -2.3447 14176TIP3 H299103 4.094 0.411 3.499 -0.0213 2.3008 1.1299 14177TIP3 OH299104 8.356 1.607 12.332 0.3377 -0.1118 0.1660 14177TIP3 H199105 8.317 1.691 12.355 2.5166 0.8511 0.5291 14177TIP3 H299106 8.303 1.543 12.380 -1.5975 0.9717 -0.4120 14178TIP3 OH299107 7.688 1.091 0.168 -0.0820 -0.6615 0.4469 14178TIP3 H199108 7.689 1.015 0.110 1.0715 -0.5162 0.2458 14178TIP3 H299109 7.596 1.102 0.192 -0.7771 -0.1846 -2.0813 14179TIP3 OH299110 10.807 1.600 10.422 0.2156 0.4626 -0.0014 14179TIP3 H199111 10.797 1.651 10.502 -2.3439 -0.2139 0.2037 14179TIP3 H299112 10.788 1.663 10.352 1.6803 0.8637 -0.0657 14180TIP3 OH299113 9.536 4.954 0.944 0.1056 0.7096 -0.0829 14180TIP3 H199114 9.545 4.924 1.034 0.8112 0.7518 -0.1341 14180TIP3 H299115 9.524 4.874 0.893 -0.3197 0.6879 0.0524 14181TIP3 OH299116 11.646 9.885 2.948 0.1088 -0.1906 1.0058 14181TIP3 H199117 11.577 9.950 2.964 -0.2652 -0.4994 0.6671 14181TIP3 H299118 11.622 9.811 3.003 -0.2074 -0.5626 0.3828 14182TIP3 OH299119 5.131 2.111 9.527 0.5342 0.0985 -0.2598 14182TIP3 H199120 5.192 2.098 9.455 0.3453 -0.7024 -0.2897 14182TIP3 H299121 5.046 2.085 9.491 -0.1469 2.7469 -0.7360 14183TIP3 OH299122 2.884 11.277 11.841 -0.6517 0.1249 -0.2909 14183TIP3 H199123 2.819 11.229 11.893 -0.9105 -0.1159 -0.8351 14183TIP3 H299124 2.968 11.250 11.878 -0.8495 0.2908 0.2934 14184TIP3 OH299125 4.074 2.215 11.258 -0.0557 -0.3023 -0.1180 14184TIP3 H199126 4.060 2.142 11.318 -0.0163 -0.0281 0.2285 14184TIP3 H299127 4.038 2.291 11.303 -1.3152 -0.3237 -1.0440 14185TIP3 OH299128 9.589 4.326 2.648 0.2550 0.0496 0.6223 14185TIP3 H199129 9.669 4.372 2.625 0.9460 -0.5048 1.8133 14185TIP3 H299130 9.520 4.392 2.641 0.7735 0.4904 -0.5604 14186TIP3 OH299131 1.918 6.792 10.115 0.2931 -0.0785 0.2125 14186TIP3 H199132 1.917 6.832 10.202 0.4293 1.0596 -0.2810 14186TIP3 H299133 2.010 6.770 10.100 0.5551 1.2855 -0.3018 14187TIP3 OH299134 6.168 1.217 0.061 -0.5001 0.4386 -0.4970 14187TIP3 H199135 6.118 1.162 0.121 2.8910 0.4341 2.6575 14187TIP3 H299136 6.146 1.307 0.085 -1.1008 0.4808 -1.1493 14188TIP3 OH299137 3.517 9.779 10.570 -0.0117 0.4197 0.2055 14188TIP3 H199138 3.444 9.721 10.553 0.3384 0.7988 -3.3949 14188TIP3 H299139 3.594 9.721 10.573 0.0136 0.4076 -0.5096 14189TIP3 OH299140 6.051 2.760 10.975 0.0574 -0.0952 0.0629 14189TIP3 H199141 5.990 2.689 10.954 0.5934 -0.7497 0.7114 14189TIP3 H299142 6.007 2.809 11.045 0.8067 -1.3412 1.4739 14190TIP3 OH299143 7.258 2.377 10.320 0.5656 0.2537 0.0168 14190TIP3 H199144 7.221 2.389 10.232 1.0555 -0.0308 -0.2331 14190TIP3 H299145 7.351 2.397 10.310 1.1744 -2.2768 -0.1300 14191TIP3 OH299146 0.685 0.194 9.171 0.0278 -0.2888 0.0839 14191TIP3 H199147 0.764 0.247 9.179 -0.1996 -0.0491 0.8817 14191TIP3 H299148 0.614 0.258 9.159 -0.3014 -0.3497 1.4532 14192TIP3 OH299149 3.644 4.879 1.724 -0.7270 -0.0861 -0.3650 14192TIP3 H199150 3.714 4.944 1.711 -1.8107 1.3541 0.7310 14192TIP3 H299151 3.689 4.795 1.716 1.4878 0.7599 1.8362 14193TIP3 OH299152 0.771 10.996 11.704 0.4022 -0.3299 0.2159 14193TIP3 H199153 0.724 11.076 11.680 -1.3767 -0.8849 1.5735 14193TIP3 H299154 0.736 10.929 11.645 -0.9119 -0.8227 1.4689 14194TIP3 OH299155 9.449 5.140 1.284 0.0329 0.3527 0.0355 14194TIP3 H199156 9.433 5.207 1.350 1.6903 0.5365 0.3102 14194TIP3 H299157 9.477 5.063 1.333 -1.3719 -0.4037 -0.3093 14195TIP3 OH299158 3.847 2.277 2.555 -0.2411 -0.3545 0.5575 14195TIP3 H199159 3.932 2.258 2.515 -0.8076 0.6394 -1.2396 14195TIP3 H299160 3.861 2.264 2.649 2.6562 2.3049 0.6721 14196TIP3 OH299161 6.399 9.995 2.923 0.2328 -0.5596 -0.2157 14196TIP3 H199162 6.383 9.921 2.980 2.7714 -0.4819 0.7008 14196TIP3 H299163 6.436 10.063 2.980 0.2985 0.5107 -1.4693 14197TIP3 OH299164 8.131 3.713 1.601 0.1286 -0.6634 -0.3491 14197TIP3 H199165 8.202 3.742 1.659 0.6956 -2.0727 -0.2956 14197TIP3 H299166 8.127 3.618 1.615 0.2517 -1.0411 -2.5931 14198TIP3 OH299167 11.781 11.201 4.038 -0.1170 0.2649 0.1566 14198TIP3 H199168 11.824 11.203 3.952 -1.0609 -0.3597 -0.3483 14198TIP3 H299169 11.804 11.116 4.075 -0.3156 0.2257 0.1938 14199TIP3 OH299170 8.365 7.614 0.464 -0.1595 0.1358 0.1851 14199TIP3 H199171 8.433 7.619 0.531 0.0375 0.0889 -0.0097 14199TIP3 H299172 8.290 7.657 0.504 0.5240 1.8024 -0.2481 14200TIP3 OH299173 8.555 7.284 0.410 0.9653 0.2095 0.2369 14200TIP3 H199174 8.499 7.250 0.340 -0.8371 3.3811 -0.0904 14200TIP3 H299175 8.643 7.283 0.374 0.3224 0.0436 -1.3965 14201TIP3 OH299176 4.796 0.451 9.080 0.3803 0.1459 -0.1122 14201TIP3 H199177 4.804 0.546 9.082 -1.0606 0.2884 0.3209 14201TIP3 H299178 4.756 0.432 8.995 1.1184 -0.1301 -0.4076 14202TIP3 OH299179 8.321 6.439 10.696 -0.1320 -0.0709 -0.0018 14202TIP3 H199180 8.326 6.398 10.609 -0.4012 -0.1136 0.0011 14202TIP3 H299181 8.286 6.370 10.753 0.8350 -0.3113 0.3181 14203TIP3 OH299182 3.614 8.340 10.174 0.6801 -0.1961 0.7927 14203TIP3 H199183 3.642 8.428 10.201 -0.7413 0.8717 -0.9570 14203TIP3 H299184 3.688 8.304 10.126 0.4381 1.0984 -0.6224 14204TIP3 OH299185 3.546 0.648 10.098 0.3195 0.3588 0.5056 14204TIP3 H199186 3.604 0.681 10.028 0.7583 -0.3449 0.5252 14204TIP3 H299187 3.492 0.582 10.055 0.9142 -0.4169 0.9187 14205TIP3 OH299188 9.968 0.603 3.103 0.2194 -0.1552 0.4066 14205TIP3 H199189 10.030 0.612 3.175 -1.5912 -2.1370 2.3411 14205TIP3 H299190 9.957 0.509 3.092 -0.7417 0.1217 -1.4251 14206TIP3 OH299191 5.929 5.099 0.585 0.5603 0.9301 -0.2792 14206TIP3 H199192 6.020 5.126 0.582 0.0517 2.7752 -0.2698 14206TIP3 H299193 5.888 5.158 0.648 -0.8435 0.8359 -1.0557 14207TIP3 OH299194 8.384 5.076 10.907 -0.5712 -0.4312 0.0738 14207TIP3 H199195 8.339 5.009 10.855 0.7363 0.3351 -2.2299 14207TIP3 H299196 8.473 5.042 10.918 -0.0556 0.6275 -0.6342 14208TIP3 OH299197 9.411 11.173 0.677 0.0688 -0.2986 -0.3270 14208TIP3 H199198 9.433 11.201 0.766 1.6766 -0.9034 -0.4989 14208TIP3 H299199 9.377 11.084 0.687 1.3509 -0.8148 -0.4022 14209TIP3 OH299200 10.936 10.983 13.063 0.5818 0.2337 0.5589 14209TIP3 H199201 10.961 11.064 13.107 2.6002 -0.5499 1.0037 14209TIP3 H299202 10.989 10.915 13.106 -1.0398 -1.3309 0.1996 14210TIP3 OH299203 0.077 7.812 3.540 0.0183 -0.2303 0.1926 14210TIP3 H199204 0.005 7.752 3.524 -0.7226 -0.1720 2.9166 14210TIP3 H299205 0.039 7.899 3.528 -0.7581 -0.1562 2.5846 14211TIP3 OH299206 2.122 6.466 0.196 0.4664 -0.5426 0.3184 14211TIP3 H199207 2.059 6.459 0.124 -0.1318 0.4476 0.7258 14211TIP3 H299208 2.163 6.380 0.200 0.0228 -0.8203 -0.7646 14212TIP3 OH299209 3.704 0.699 9.615 0.1114 -0.3024 -0.4331 14212TIP3 H199210 3.640 0.729 9.550 -0.7271 -1.3976 -0.1360 14212TIP3 H299211 3.746 0.779 9.646 0.5756 0.2517 -2.3546 14213TIP3 OH299212 3.250 6.298 10.755 0.1911 -0.5457 -0.2004 14213TIP3 H199213 3.203 6.246 10.690 -0.8241 -0.6673 0.6196 14213TIP3 H299214 3.206 6.279 10.838 -0.7284 2.1975 0.0255 14214TIP3 OH299215 3.844 8.548 0.135 0.0936 -0.1238 -0.3405 14214TIP3 H199216 3.766 8.505 0.100 0.9128 -2.0720 0.0657 14214TIP3 H299217 3.850 8.517 0.226 0.5655 1.1223 0.0732 14215TIP3 OH299218 8.249 9.462 3.359 -0.1537 -0.0385 0.2224 14215TIP3 H199219 8.299 9.388 3.324 -0.5711 0.9612 -2.6911 14215TIP3 H299220 8.175 9.421 3.403 0.7269 -1.3934 0.5100 14216TIP3 OH299221 5.774 1.708 3.560 0.2894 0.2080 -0.2651 14216TIP3 H199222 5.738 1.649 3.494 -1.0230 1.1784 -0.4562 14216TIP3 H299223 5.742 1.795 3.535 2.0354 1.0019 0.0974 14217TIP3 OH299224 8.431 11.316 9.477 -0.0720 0.7508 0.1282 14217TIP3 H199225 8.398 11.250 9.538 1.5035 0.3222 0.5420 14217TIP3 H299226 8.419 11.400 9.523 0.8604 0.4551 0.9361 14218TIP3 OH299227 3.656 8.902 2.142 -0.2468 0.0905 -0.0735 14218TIP3 H199228 3.571 8.945 2.134 0.3715 1.6838 1.2630 14218TIP3 H299229 3.681 8.880 2.052 -2.5760 -1.5273 -0.3923 14219TIP3 OH299230 4.971 9.657 12.655 0.4932 -0.0850 -0.1126 14219TIP3 H199231 4.876 9.653 12.644 0.4775 1.1525 -0.6797 14219TIP3 H299232 4.997 9.736 12.607 1.7013 0.0714 0.7363 14220TIP3 OH299233 8.475 11.492 1.760 0.1011 -0.0364 -0.0017 14220TIP3 H199234 8.433 11.579 1.763 1.8455 0.8561 -0.2862 14220TIP3 H299235 8.526 11.488 1.840 1.5415 0.0199 -0.8893 14221TIP3 OH299236 7.408 1.076 5.304 0.8183 -0.5387 -0.1446 14221TIP3 H199237 7.498 1.106 5.292 0.8345 -0.6355 -0.2732 14221TIP3 H299238 7.354 1.142 5.260 0.9567 -1.5850 -1.9880 14222TIP3 OH299239 0.277 3.942 12.185 -0.1268 0.0329 0.1773 14222TIP3 H199240 0.208 3.876 12.198 -0.4871 0.6015 1.2053 14222TIP3 H299241 0.233 4.026 12.197 0.5504 0.4323 -0.0932 14223TIP3 OH299242 1.901 8.733 4.483 -0.0019 0.4741 0.1632 14223TIP3 H199243 1.890 8.696 4.570 0.4606 -0.1034 -0.0201 14223TIP3 H299244 1.971 8.797 4.492 2.3224 -1.8413 -0.4149 14224TIP3 OH299245 6.681 9.151 1.047 -0.3416 1.1359 -0.1936 14224TIP3 H199246 6.651 9.130 1.135 -0.0758 2.2948 0.1780 14224TIP3 H299247 6.603 9.185 1.003 -0.8020 -0.6185 -0.8354 14225TIP3 OH299248 11.033 1.218 2.994 -0.1951 0.0005 0.0513 14225TIP3 H199249 11.046 1.211 3.089 -1.5188 -1.5015 0.1824 14225TIP3 H299250 10.961 1.280 2.984 0.8497 1.2360 -0.0969 14226TIP3 OH299251 8.199 6.512 11.193 -0.0562 0.4507 0.5001 14226TIP3 H199252 8.119 6.465 11.169 -1.2716 1.9511 1.4302 14226TIP3 H299253 8.211 6.577 11.124 0.3722 0.2163 0.3531 14227TIP3 OH299254 4.130 3.799 0.442 0.4620 0.2565 0.3097 14227TIP3 H199255 4.063 3.739 0.411 0.9363 -0.9726 1.5730 14227TIP3 H299256 4.138 3.781 0.535 1.0200 1.9050 0.6163 14228TIP3 OH299257 1.938 0.892 0.434 -0.0637 -0.1793 0.3085 14228TIP3 H199258 1.908 0.938 0.355 1.0622 0.6067 0.3107 14228TIP3 H299259 1.864 0.837 0.459 0.2406 -2.1641 -2.5554 14229TIP3 OH299260 0.086 3.700 12.210 -0.5011 0.3435 0.5168 14229TIP3 H199261 0.139 3.640 12.263 -1.2437 -0.6799 0.1492 14229TIP3 H299262 0.059 3.647 12.135 -0.3863 1.4405 -0.3088 14230TIP3 OH299263 1.194 4.775 1.068 -0.1329 0.1563 -0.0523 14230TIP3 H199264 1.113 4.742 1.107 -0.7364 0.4890 -0.9825 14230TIP3 H299265 1.169 4.857 1.027 0.4612 -0.1850 -1.1400 14231TIP3 OH299266 8.085 3.370 3.537 -0.0686 0.1491 -1.1373 14231TIP3 H199267 8.060 3.350 3.447 2.1939 -2.3286 -1.3293 14231TIP3 H299268 8.073 3.287 3.584 2.1072 0.4085 0.0059 14232TIP3 OH299269 10.137 1.444 11.979 -0.1217 -0.1131 0.4909 14232TIP3 H199270 10.217 1.495 11.965 -0.0476 0.1310 1.6772 14232TIP3 H299271 10.085 1.459 11.900 1.5563 -1.3817 -0.9484 14233TIP3 OH299272 0.268 2.969 12.684 -0.2230 -0.3022 -0.3721 14233TIP3 H199273 0.214 3.047 12.684 1.0900 0.6453 0.0962 14233TIP3 H299274 0.295 2.958 12.592 -1.1293 -0.7413 -0.5938 14234TIP3 OH299275 0.553 10.547 13.175 -0.5220 -0.1293 0.3680 14234TIP3 H199276 0.459 10.527 13.174 -0.2740 -1.6586 -2.2712 14234TIP3 H299277 0.594 10.465 13.203 0.0519 0.3523 0.9420 14235TIP3 OH299278 5.929 0.716 4.467 -0.1832 0.4510 0.2713 14235TIP3 H199279 5.924 0.630 4.426 0.4973 0.4070 0.2816 14235TIP3 H299280 5.871 0.710 4.543 -2.0767 0.7678 -1.0841 14236TIP3 OH299281 3.573 6.311 1.062 0.2482 0.3475 0.4592 14236TIP3 H199282 3.649 6.266 1.025 0.3935 0.6703 0.3529 14236TIP3 H299283 3.593 6.404 1.051 -0.8931 0.4552 -1.1286 14237TIP3 OH299284 5.783 4.202 12.525 0.1047 -0.1230 -0.1062 14237TIP3 H199285 5.764 4.108 12.534 1.5418 -0.2852 2.1576 14237TIP3 H299286 5.703 4.239 12.489 -1.6204 -1.8158 1.6663 14238TIP3 OH299287 4.173 3.299 11.123 0.2039 0.1808 0.0048 14238TIP3 H199288 4.193 3.337 11.037 0.2123 -0.6494 -0.3758 14238TIP3 H299289 4.227 3.349 11.185 -1.3293 2.1631 -0.1724 14239TIP3 OH299290 5.545 5.275 9.383 -0.1648 -0.2388 0.4448 14239TIP3 H199291 5.469 5.316 9.424 -0.8617 -2.4997 1.5435 14239TIP3 H299292 5.537 5.296 9.290 -1.9762 -0.2207 0.5806 14240TIP3 OH299293 7.642 1.631 4.255 -0.1716 -0.1210 -1.0088 14240TIP3 H199294 7.647 1.707 4.196 -1.7225 0.5271 -0.3697 14240TIP3 H299295 7.568 1.651 4.312 -0.7036 -2.2007 -0.9114 14241TIP3 OH299296 3.655 1.946 9.858 -0.4478 -0.1363 -0.1852 14241TIP3 H199297 3.657 1.971 9.951 0.8155 -0.7363 -0.0284 14241TIP3 H299298 3.604 2.015 9.816 1.8009 2.0787 0.4448 14242TIP3 OH299299 1.443 10.349 4.871 -0.3882 -0.1664 0.3436 14242TIP3 H199300 1.392 10.424 4.902 -2.8082 -1.2866 -0.6439 14242TIP3 H299301 1.527 10.386 4.845 -1.4504 2.1975 -0.0056 14243TIP3 OH299302 4.838 6.998 0.346 0.6247 0.4962 0.0300 14243TIP3 H199303 4.923 7.033 0.370 0.8163 -0.6822 1.1613 14243TIP3 H299304 4.776 7.042 0.406 0.6175 0.3258 0.1477 14244TIP3 OH299305 2.489 5.861 0.558 0.3246 -0.2755 -0.0998 14244TIP3 H199306 2.534 5.814 0.628 1.1665 1.2618 0.4473 14244TIP3 H299307 2.462 5.944 0.599 -1.9739 -0.6357 -0.7379 14245TIP3 OH299308 5.836 5.237 4.054 0.3600 -0.3347 -0.2762 14245TIP3 H199309 5.768 5.185 4.097 0.3041 -0.8855 -0.9958 14245TIP3 H299310 5.895 5.263 4.124 -2.6482 3.6213 1.1878 14246TIP3 OH299311 1.459 5.444 11.966 0.3058 -0.3840 0.1168 14246TIP3 H199312 1.524 5.421 12.032 0.6696 0.3766 0.0339 14246TIP3 H299313 1.441 5.537 11.982 -0.2508 -0.4138 -0.3014 14247TIP3 OH299314 5.379 6.022 10.088 -0.5593 0.5770 -0.3544 14247TIP3 H199315 5.330 6.103 10.076 -0.2076 1.0119 0.9182 14247TIP3 H299316 5.375 6.006 10.182 -0.8628 -1.0534 -0.6241 14248TIP3 OH299317 3.575 6.901 1.527 0.5923 -0.0997 -0.6564 14248TIP3 H199318 3.610 6.901 1.616 0.3609 -2.0786 -0.5315 14248TIP3 H299319 3.493 6.852 1.533 0.6862 -0.4785 -1.9926 14249TIP3 OH299320 2.035 9.161 1.777 -0.0068 -0.0955 -0.3664 14249TIP3 H199321 2.092 9.092 1.743 -3.0003 -1.4393 -3.2581 14249TIP3 H299322 2.077 9.242 1.750 2.3173 -0.7972 0.8777 14250TIP3 OH299323 6.328 2.744 3.627 -0.5412 -0.0205 0.4337 14250TIP3 H199324 6.319 2.659 3.583 -0.2037 -0.3975 1.0707 14250TIP3 H299325 6.251 2.793 3.600 0.9986 0.8692 -2.8978 14251TIP3 OH299326 11.659 4.661 10.976 0.1466 0.3315 -0.1402 14251TIP3 H199327 11.720 4.718 10.929 -0.2247 -0.0781 -1.1446 14251TIP3 H299328 11.620 4.717 11.043 0.7122 0.9214 -0.3026 14252TIP3 OH299329 1.191 1.490 1.484 -0.6020 0.0098 -0.1990 14252TIP3 H199330 1.203 1.558 1.418 -1.1566 1.8228 1.4753 14252TIP3 H299331 1.272 1.491 1.535 -0.2878 -1.1822 -0.6326 14253TIP3 OH299332 8.306 3.874 11.900 0.3516 0.0450 -0.3709 14253TIP3 H199333 8.253 3.819 11.958 -0.6795 1.7659 0.4015 14253TIP3 H299334 8.355 3.811 11.846 -1.9010 -1.6390 -0.6150 14254TIP3 OH299335 3.493 10.539 9.157 -0.1572 0.1290 -0.0367 14254TIP3 H199336 3.564 10.557 9.218 2.0459 -4.1957 -0.9200 14254TIP3 H299337 3.536 10.532 9.072 -1.6306 -2.1612 -0.6901 14255TIP3 OH299338 2.786 6.539 2.858 -0.0830 -0.0646 -0.1505 14255TIP3 H199339 2.747 6.620 2.826 0.8422 0.5655 0.2730 14255TIP3 H299340 2.831 6.564 2.939 -0.0457 -1.0609 0.1521 14256TIP3 OH299341 7.156 11.332 4.608 -0.0201 -0.3076 -0.3180 14256TIP3 H199342 7.118 11.283 4.535 -0.3445 -1.7865 0.7807 14256TIP3 H299343 7.131 11.282 4.685 1.7210 0.2954 0.6911 14257TIP3 OH299344 3.373 10.453 8.474 0.3892 0.3788 -0.0235 14257TIP3 H199345 3.392 10.539 8.512 2.9662 1.2251 -2.8917 14257TIP3 H299346 3.308 10.470 8.406 0.1307 -0.1518 0.0792 14258TIP3 OH299347 4.041 2.499 1.440 -0.0513 0.0218 0.1274 14258TIP3 H199348 3.961 2.521 1.393 1.0302 0.9423 -1.3526 14258TIP3 H299349 4.064 2.579 1.487 -0.8834 -0.7574 1.9402 14259TIP3 OH299350 0.601 4.553 2.080 -0.4643 0.2708 -0.4296 14259TIP3 H199351 0.613 4.635 2.129 -0.7231 -0.4852 0.9617 14259TIP3 H299352 0.602 4.485 2.148 -0.8660 -0.8209 -1.4954 14260TIP3 OH299353 8.008 0.141 9.573 -0.0020 0.1568 0.4766 14260TIP3 H199354 7.948 0.067 9.569 2.0162 -1.5163 -0.7274 14260TIP3 H299355 7.974 0.203 9.509 -2.7858 1.2524 2.8202 14261TIP3 OH299356 3.023 4.625 1.886 -0.3469 -0.3864 -0.9888 14261TIP3 H199357 2.986 4.705 1.925 0.2780 0.4174 -2.0019 14261TIP3 H299358 2.956 4.558 1.902 -0.8217 0.3027 0.0028 14262TIP3 OH299359 4.251 6.437 10.600 -0.1739 0.4684 -0.4340 14262TIP3 H199360 4.179 6.374 10.597 -0.4797 0.7049 1.0852 14262TIP3 H299361 4.210 6.521 10.579 0.0206 0.3480 -1.3419 14263TIP3 OH299362 9.792 10.914 2.554 0.5018 -0.1099 -0.1827 14263TIP3 H199363 9.795 10.825 2.519 -0.6219 -0.9633 1.6947 14263TIP3 H299364 9.861 10.961 2.508 1.5486 -2.1226 -0.7753 14264TIP3 OH299365 6.129 3.074 4.477 0.5156 -0.2343 -0.0474 14264TIP3 H199366 6.206 3.126 4.500 -1.9238 3.0402 1.5739 14264TIP3 H299367 6.096 3.042 4.561 -0.9866 0.1891 -0.4478 14265TIP3 OH299368 5.277 9.537 3.386 -0.3907 -0.2951 0.1254 14265TIP3 H199369 5.285 9.448 3.420 1.0714 -0.3676 -0.3241 14265TIP3 H299370 5.359 9.580 3.412 -0.5509 0.5437 -0.6882 14266TIP3 OH299371 0.693 4.873 11.739 0.6834 0.0357 0.0684 14266TIP3 H199372 0.607 4.905 11.711 0.8036 1.0641 0.8184 14266TIP3 H299373 0.714 4.804 11.676 -0.1657 0.5606 -0.8276 14267TIP3 OH299374 5.563 10.078 4.529 0.6990 -0.5372 0.3164 14267TIP3 H199375 5.603 10.066 4.443 -0.7371 -1.9242 -0.2069 14267TIP3 H299376 5.561 10.173 4.541 1.0244 -0.3240 -1.1335 14268TIP3 OH299377 10.591 2.377 9.803 -0.1252 0.5318 -0.3102 14268TIP3 H199378 10.569 2.442 9.736 1.7294 -0.5185 -2.0414 14268TIP3 H299379 10.543 2.298 9.776 0.8839 0.0098 -0.6203 14269TIP3 OH299380 3.788 6.773 9.227 0.0165 0.1377 -0.3289 14269TIP3 H199381 3.821 6.696 9.180 1.0748 -0.1041 0.7827 14269TIP3 H299382 3.830 6.770 9.312 -0.2239 1.7558 -0.1157 14270TIP3 OH299383 7.363 9.346 1.236 -0.1739 -0.3157 0.1102 14270TIP3 H199384 7.441 9.396 1.212 1.1218 -2.5789 -0.6706 14270TIP3 H299385 7.354 9.359 1.331 0.4971 0.8052 0.0408 14271TIP3 OH299386 5.640 11.659 3.667 0.1684 -0.2880 0.3897 14271TIP3 H199387 5.638 11.582 3.723 0.8959 -0.3033 0.3984 14271TIP3 H299388 5.681 11.629 3.586 -0.8103 -0.2502 -0.1338 14272TIP3 OH299389 1.437 4.475 1.005 0.3512 -0.3023 0.0560 14272TIP3 H199390 1.524 4.455 0.970 -0.4027 -1.3203 -1.3619 14272TIP3 H299391 1.430 4.570 0.997 0.8780 -0.3292 -0.9824 14273TIP3 OH299392 2.568 9.495 0.543 0.2395 -0.0133 -0.3265 14273TIP3 H199393 2.655 9.456 0.536 1.0005 1.2846 1.2057 14273TIP3 H299394 2.560 9.552 0.467 1.5091 1.2386 0.4381 14274TIP3 OH299395 2.757 0.310 4.040 -0.4441 -0.0269 0.3036 14274TIP3 H199396 2.799 0.269 3.965 0.8242 0.4426 0.7176 14274TIP3 H299397 2.695 0.373 4.002 0.5439 0.5708 -0.3651 14275TIP3 OH299398 2.570 7.589 2.147 0.2878 -0.1718 -0.0466 14275TIP3 H199399 2.552 7.498 2.125 -0.7415 0.1880 -0.7712 14275TIP3 H299400 2.513 7.640 2.089 2.2975 1.0082 -1.1321 14276TIP3 OH299401 10.135 4.873 1.780 0.3239 0.8461 -0.4139 14276TIP3 H199402 10.071 4.860 1.711 -0.6121 -0.3800 0.6142 14276TIP3 H299403 10.217 4.840 1.744 0.0419 1.0200 -1.2197 14277TIP3 OH299404 1.942 4.125 4.069 -0.2370 0.0766 0.0859 14277TIP3 H199405 2.034 4.104 4.052 -0.4147 0.5509 -1.7775 14277TIP3 H299406 1.917 4.070 4.142 1.8152 0.7077 1.3399 14278TIP3 OH299407 0.914 9.142 11.543 0.1006 -0.6719 0.0765 14278TIP3 H199408 0.890 9.059 11.502 -0.8110 -0.7703 0.7702 14278TIP3 H299409 0.859 9.207 11.498 0.7774 -0.4375 -0.4331 14279TIP3 OH299410 11.431 9.441 0.321 0.0369 -0.6835 -0.1502 14279TIP3 H199411 11.508 9.391 0.293 0.9048 1.2298 -1.3958 14279TIP3 H299412 11.448 9.462 0.413 0.8926 -0.5157 -0.3375 14280TIP3 OH299413 5.076 11.091 3.421 0.1507 0.3409 -0.5442 14280TIP3 H199414 5.103 11.182 3.417 -4.5407 1.9386 -2.7787 14280TIP3 H299415 5.014 11.087 3.495 2.3973 -1.9190 1.4230 14281TIP3 OH299416 2.744 8.143 1.077 -0.1791 0.5098 0.2083 14281TIP3 H199417 2.735 8.132 1.172 0.4559 -2.1434 0.0308 14281TIP3 H299418 2.741 8.054 1.042 1.9994 1.2000 -2.0390 14282TIP3 OH299419 7.452 4.150 4.194 0.1907 -0.0849 0.4759 14282TIP3 H199420 7.422 4.112 4.277 -1.2954 -2.1211 -0.8898 14282TIP3 H299421 7.375 4.149 4.138 1.0965 1.4795 -0.8919 14283TIP3 OH299422 6.096 2.580 2.048 0.0572 0.3408 -0.9004 14283TIP3 H199423 6.047 2.625 2.117 0.8947 -0.2409 0.0978 14283TIP3 H299424 6.153 2.647 2.011 -0.4440 0.6717 -1.0815 14284TIP3 OH299425 10.139 5.268 10.587 -0.9850 -0.7270 -0.3157 14284TIP3 H199426 10.164 5.188 10.540 -1.1136 -1.3243 0.5918 14284TIP3 H299427 10.043 5.270 10.579 -0.9954 -0.7598 -0.1986 14285TIP3 OH299428 8.692 10.045 10.125 0.2541 -0.6271 -0.0507 14285TIP3 H199429 8.725 9.964 10.086 0.2954 -0.4385 -0.4050 14285TIP3 H299430 8.761 10.109 10.111 0.5580 -0.7184 0.9148 14286TIP3 OH299431 0.902 10.656 9.593 0.2366 -0.1064 0.7124 14286TIP3 H199432 0.857 10.632 9.674 -0.1883 -1.8568 0.0068 14286TIP3 H299433 0.831 10.671 9.530 0.5693 -1.1643 0.0527 14287TIP3 OH299434 7.478 9.810 3.260 0.3603 -0.1404 0.0874 14287TIP3 H199435 7.542 9.755 3.215 1.7606 0.7775 0.9036 14287TIP3 H299436 7.473 9.890 3.208 -0.0393 -0.1454 0.1087 14288TIP3 OH299437 0.708 8.036 8.983 -0.0087 -0.2071 -0.2195 14288TIP3 H199438 0.623 8.025 9.025 0.0064 -0.3063 -0.2137 14288TIP3 H299439 0.697 7.998 8.895 0.6555 -2.2962 0.5305 14289TIP3 OH299440 10.673 4.438 3.789 -0.2238 -0.1413 0.4642 14289TIP3 H199441 10.752 4.422 3.841 -0.7627 -1.4963 0.9107 14289TIP3 H299442 10.601 4.435 3.853 -0.8184 -0.9465 -0.2189 14290TIP3 OH299443 6.301 11.348 9.077 -0.3653 -0.3648 0.1409 14290TIP3 H199444 6.380 11.343 9.131 1.3105 -1.2177 -2.1964 14290TIP3 H299445 6.315 11.425 9.022 -1.6536 0.0620 0.3993 14291TIP3 OH299446 6.955 5.066 12.958 0.1259 0.3148 -0.1669 14291TIP3 H199447 6.940 5.002 13.027 -1.1329 0.2562 -0.4723 14291TIP3 H299448 6.987 5.144 13.004 -1.9876 0.7449 0.6810 14292TIP3 OH299449 9.618 11.654 10.565 0.1568 -0.1946 0.0918 14292TIP3 H199450 9.678 11.669 10.491 -2.1062 0.5658 -1.7064 14292TIP3 H299451 9.624 11.734 10.617 -1.5543 1.3079 -1.8462 14293TIP3 OH299452 7.261 3.204 8.959 0.2408 -0.3651 -0.3846 14293TIP3 H199453 7.185 3.254 8.930 0.5630 -0.3544 -1.2342 14293TIP3 H299454 7.233 3.163 9.041 -0.5199 0.0087 -0.4489 14294TIP3 OH299455 3.075 7.071 2.515 -0.3313 0.4414 0.5435 14294TIP3 H199456 2.994 7.101 2.558 -1.0770 0.2728 -0.7056 14294TIP3 H299457 3.108 7.002 2.573 -2.2333 -0.9850 0.0257 14295TIP3 OH299458 0.993 3.771 4.227 0.5388 0.1097 0.3138 14295TIP3 H199459 0.966 3.817 4.307 -0.4765 -1.8038 1.1388 14295TIP3 H299460 0.916 3.775 4.170 0.4212 -0.6190 0.4207 14296TIP3 OH299461 0.714 4.948 3.428 -0.2672 -0.0478 0.2907 14296TIP3 H199462 0.804 4.951 3.396 -0.4017 0.0127 -0.0893 14296TIP3 H299463 0.680 5.036 3.410 -1.0625 -0.6892 -1.5153 14297TIP3 OH299464 8.226 2.282 12.367 0.3866 0.3359 0.3498 14297TIP3 H199465 8.181 2.302 12.285 0.4929 0.1677 0.2518 14297TIP3 H299466 8.318 2.300 12.349 0.7443 -1.8948 -0.2794 14298TIP3 OH299467 3.819 4.826 12.821 0.2483 0.3230 0.7843 14298TIP3 H199468 3.798 4.896 12.759 -0.3976 0.5920 1.2941 14298TIP3 H299469 3.912 4.808 12.806 0.1567 0.5454 -0.0943 14299TIP3 OH299470 8.923 1.535 1.479 0.2773 0.0836 0.1699 14299TIP3 H199471 8.862 1.544 1.406 -1.6468 -1.8017 1.4173 14299TIP3 H299472 8.996 1.592 1.456 -1.7437 2.1931 -1.6116 14300TIP3 OH299473 2.884 4.025 9.810 0.8379 0.1303 0.5637 14300TIP3 H199474 2.852 4.078 9.736 -1.2904 0.9865 1.9857 14300TIP3 H299475 2.957 4.075 9.846 -0.6377 1.8131 1.3959 14301TIP3 OH299476 1.038 6.899 8.415 0.3898 -0.3379 0.5680 14301TIP3 H199477 1.000 6.937 8.335 0.7818 -1.6138 -0.2481 14301TIP3 H299478 0.962 6.873 8.467 0.1082 -1.7710 -0.5096 14302TIP3 OH299479 0.690 2.060 10.895 -0.1664 -0.7749 0.4265 14302TIP3 H199480 0.698 1.987 10.955 -0.7209 -1.8584 -0.7567 14302TIP3 H299481 0.634 2.123 10.941 -0.6933 -1.6360 0.9921 14303TIP3 OH299482 11.524 10.848 12.095 0.5739 -0.2430 0.3595 14303TIP3 H199483 11.575 10.767 12.093 -0.5762 -1.0033 0.9258 14303TIP3 H299484 11.434 10.820 12.111 0.2465 1.1813 1.2718 14304TIP3 OH299485 3.895 2.627 11.931 0.2123 0.5215 -0.6007 14304TIP3 H199486 3.981 2.603 11.966 -0.3908 0.6542 1.0526 14304TIP3 H299487 3.844 2.546 11.938 -0.6453 1.1604 1.2524 14305TIP3 OH299488 1.967 7.578 1.370 0.4890 -0.0837 -0.8433 14305TIP3 H199489 2.040 7.528 1.335 -0.0750 -0.8502 -0.9658 14305TIP3 H299490 1.898 7.512 1.384 -0.0194 0.5512 -0.3220 14306TIP3 OH299491 2.953 6.745 12.223 -0.9267 -0.2200 -0.2327 14306TIP3 H199492 2.939 6.651 12.215 -1.0025 -0.2723 0.4251 14306TIP3 H299493 3.038 6.761 12.182 -0.3938 -0.7479 0.6359 14307TIP3 OH299494 9.592 3.258 12.300 0.5420 -0.1268 -0.4235 14307TIP3 H199495 9.550 3.179 12.332 -2.4191 1.6353 0.4663 14307TIP3 H299496 9.550 3.274 12.215 1.0438 0.5079 -0.5573 14308TIP3 OH299497 3.851 10.703 8.914 -0.5738 0.1784 -0.1096 14308TIP3 H199498 3.855 10.741 8.827 -0.3423 0.4246 0.0062 14308TIP3 H299499 3.759 10.680 8.927 -0.7466 0.8759 -0.1001 14309TIP3 OH299500 8.211 3.038 0.615 -0.2766 -0.0698 -0.0539 14309TIP3 H199501 8.184 3.121 0.653 1.3411 1.1836 -1.5130 14309TIP3 H299502 8.207 2.976 0.688 -0.2927 1.5422 1.3819 14310TIP3 OH299503 5.112 7.276 9.366 0.2525 0.4639 -0.2235 14310TIP3 H199504 5.112 7.299 9.273 -0.7746 2.6850 0.2348 14310TIP3 H299505 5.190 7.223 9.378 0.2198 -0.1822 -2.4061 14311TIP3 OH299506 0.261 10.108 1.571 -0.7146 -0.1707 -0.1038 14311TIP3 H199507 0.333 10.048 1.549 -0.1692 -0.1465 1.4864 14311TIP3 H299508 0.188 10.078 1.517 -0.0313 -1.3391 -0.4315 14312TIP3 OH299509 10.277 0.265 11.229 0.2882 -0.7037 0.4892 14312TIP3 H199510 10.256 0.190 11.285 0.1106 -0.6466 0.4991 14312TIP3 H299511 10.255 0.235 11.141 -1.4076 -0.0919 0.6573 14313TIP3 OH299512 5.275 5.664 3.221 -0.0973 -0.0284 0.7263 14313TIP3 H199513 5.183 5.676 3.198 -0.0793 0.0298 0.6860 14313TIP3 H299514 5.318 5.642 3.139 0.3177 2.1313 0.3012 14314TIP3 OH299515 1.861 11.206 10.804 0.0619 0.1007 0.1796 14314TIP3 H199516 1.785 11.149 10.816 0.3236 0.0879 2.0631 14314TIP3 H299517 1.826 11.294 10.808 0.1723 0.0986 1.3842 14315TIP3 OH299518 0.980 9.171 2.106 -0.3830 -0.8305 -0.0914 14315TIP3 H199519 0.992 9.078 2.128 1.3988 -0.3170 1.2902 14315TIP3 H299520 1.065 9.199 2.072 -0.1024 0.8541 1.7911 14316TIP3 OH299521 11.418 2.415 0.922 0.2609 -0.5223 -0.0651 14316TIP3 H199522 11.422 2.510 0.936 0.2355 -0.4037 -0.7885 14316TIP3 H299523 11.453 2.403 0.833 -0.0370 -1.1553 -0.1007 14317TIP3 OH299524 0.134 4.718 2.635 0.4807 0.2414 -0.3955 14317TIP3 H199525 0.069 4.648 2.635 -2.3379 2.6947 -0.3631 14317TIP3 H299526 0.162 4.725 2.544 0.3211 -0.4933 -0.5064 14318TIP3 OH299527 6.068 5.453 11.722 0.5902 0.1558 -0.0251 14318TIP3 H199528 6.127 5.380 11.704 2.1050 0.9741 1.3204 14318TIP3 H299529 6.074 5.465 11.817 -0.8019 1.0646 -0.0273 14319TIP3 OH299530 6.065 5.831 12.839 0.1939 0.6406 -0.0685 14319TIP3 H199531 6.120 5.754 12.851 -1.8463 -0.8857 -0.0725 14319TIP3 H299532 6.039 5.856 12.927 -0.0099 0.6695 -0.1373 14320TIP3 OH299533 6.244 3.741 1.439 0.2754 0.1302 0.3631 14320TIP3 H199534 6.298 3.812 1.473 -0.3311 0.3491 0.8917 14320TIP3 H299535 6.264 3.738 1.345 2.4659 -0.9115 0.7930 14321TIP3 OH299536 0.753 7.236 2.941 -0.1591 -0.7326 0.0220 14321TIP3 H199537 0.811 7.176 2.987 2.6497 1.5993 -0.2373 14321TIP3 H299538 0.763 7.320 2.987 -0.5942 0.6066 -2.1909 14322TIP3 OH299539 10.449 1.620 8.492 -0.4025 0.4396 -0.2431 14322TIP3 H199540 10.516 1.611 8.560 -1.1505 0.0312 0.4589 14322TIP3 H299541 10.458 1.540 8.440 0.1846 0.7613 -0.6496 14323TIP3 OH299542 8.754 1.708 12.947 0.5509 -0.6437 0.6725 14323TIP3 H199543 8.675 1.754 12.977 1.4779 0.4335 1.5555 14323TIP3 H299544 8.796 1.770 12.887 0.6720 -1.2608 0.1083 14324TIP3 OH299545 2.250 0.879 9.458 0.1938 0.0139 0.4998 14324TIP3 H199546 2.223 0.793 9.425 -0.6439 1.2673 -2.4012 14324TIP3 H299547 2.175 0.910 9.509 -0.2164 -0.2494 0.0594 14325TIP3 OH299548 4.855 8.225 4.506 -0.2804 -0.1252 -0.3173 14325TIP3 H199549 4.842 8.239 4.412 -0.4035 0.0286 -0.2758 14325TIP3 H299550 4.879 8.132 4.512 0.6075 0.0721 -0.5906 14326TIP3 OH299551 4.612 9.559 10.572 0.3660 0.0301 0.3501 14326TIP3 H199552 4.534 9.584 10.523 -0.0410 -0.8664 0.5126 14326TIP3 H299553 4.626 9.629 10.635 0.0838 0.5175 -0.1220 14327TIP3 OH299554 5.441 4.406 8.995 0.2785 -0.1445 -0.7496 14327TIP3 H199555 5.381 4.337 8.969 2.8606 -1.8686 -2.5981 14327TIP3 H299556 5.498 4.418 8.919 0.7613 3.1810 -0.0327 14328TIP3 OH299557 8.245 9.629 2.043 -0.1999 0.0447 0.4790 14328TIP3 H199558 8.281 9.656 2.128 1.1299 0.8540 -0.3033 14328TIP3 H299559 8.230 9.535 2.053 0.3448 0.0433 1.4807 14329TIP3 OH299560 8.450 7.672 3.733 0.2159 0.0364 -0.4523 14329TIP3 H199561 8.467 7.628 3.816 -0.4965 -2.0555 -1.3454 14329TIP3 H299562 8.479 7.608 3.666 -0.5842 1.0517 -1.8171 14330TIP3 OH299563 5.113 4.830 4.621 -0.1719 -0.4135 -1.0867 14330TIP3 H199564 5.066 4.913 4.628 -0.5822 -0.3740 -3.4794 14330TIP3 H299565 5.048 4.764 4.645 -0.3884 -0.1510 -0.9415 14331TIP3 OH299566 1.898 10.154 12.892 -0.0369 0.4870 0.2398 14331TIP3 H199567 1.808 10.174 12.919 -0.6854 -0.3504 -1.1450 14331TIP3 H299568 1.889 10.078 12.834 1.4552 0.9799 -0.6926 14332TIP3 OH299569 9.718 10.381 13.123 0.0422 -0.2785 -0.2276 14332TIP3 H199570 9.653 10.375 13.053 -2.5381 -0.5910 2.0399 14332TIP3 H299571 9.695 10.461 13.171 0.9862 -0.6866 0.9629 14333TIP3 OH299572 11.625 0.402 12.119 0.1148 0.1304 0.0780 14333TIP3 H199573 11.646 0.341 12.189 1.8557 3.6399 2.9522 14333TIP3 H299574 11.542 0.442 12.145 0.7078 1.3873 0.1121 14334TIP3 OH299575 2.029 1.608 7.977 -0.2168 0.1314 0.0310 14334TIP3 H199576 2.093 1.667 7.937 -1.6178 1.8268 0.1942 14334TIP3 H299577 1.951 1.662 7.990 -1.1119 -1.4150 1.4416 14335TIP3 OH299578 3.736 1.217 3.315 -0.0015 -0.0431 0.2409 14335TIP3 H199579 3.783 1.145 3.358 -0.4163 -1.2635 -1.2796 14335TIP3 H299580 3.690 1.261 3.387 0.4145 -1.1762 1.2327 14336TIP3 OH299581 0.400 1.842 10.210 -0.0835 -0.1108 -0.4446 14336TIP3 H199582 0.490 1.875 10.205 -0.3781 0.6530 -0.9741 14336TIP3 H299583 0.409 1.747 10.220 0.7967 0.0781 0.8740 14337TIP3 OH299584 9.717 10.725 12.367 -0.1795 -0.3240 -0.3897 14337TIP3 H199585 9.726 10.740 12.461 0.4618 -0.8896 -0.3454 14337TIP3 H299586 9.805 10.697 12.340 -0.0645 0.8997 -1.3664 14338TIP3 OH299587 5.160 10.150 0.897 0.0595 -0.9044 0.6240 14338TIP3 H199588 5.077 10.163 0.942 -0.1696 -1.7172 0.4552 14338TIP3 H299589 5.156 10.060 0.865 0.1788 -0.3267 -1.1108 14339TIP3 OH299590 0.056 4.519 4.507 0.3434 -0.3841 -0.1872 14339TIP3 H199591 0.150 4.536 4.513 0.1640 0.3797 0.8102 14339TIP3 H299592 0.019 4.598 4.469 -0.1175 0.2244 1.4159 14340TIP3 OH299593 5.922 0.074 9.040 -0.3993 -0.6522 -0.0998 14340TIP3 H199594 5.867 0.086 8.963 -1.1162 -1.6864 0.2328 14340TIP3 H299595 5.982 0.004 9.016 -0.0670 -0.4003 -0.0131 14341TIP3 OH299596 4.094 11.396 0.472 -0.0958 -0.0869 -0.0350 14341TIP3 H199597 4.155 11.470 0.467 0.1767 -0.3795 -2.0924 14341TIP3 H299598 4.077 11.385 0.565 2.4137 0.4803 0.5497 14342TIP3 OH299599 3.389 9.699 9.753 -0.0880 0.2455 0.4776 14342TIP3 H199600 3.407 9.675 9.662 -0.5077 -1.3157 0.7824 14342TIP3 H299601 3.440 9.779 9.767 -0.0611 0.5428 -1.1367 14343TIP3 OH299602 7.391 11.489 2.133 0.0405 -0.5827 -0.4239 14343TIP3 H199603 7.397 11.393 2.131 0.6950 -0.6353 1.8485 14343TIP3 H299604 7.482 11.518 2.138 -0.1451 0.1894 -1.3606 14344TIP3 OH299605 4.841 9.910 4.132 0.1483 -0.1942 -0.1807 14344TIP3 H199606 4.891 9.990 4.151 -1.3885 0.6331 0.6444 14344TIP3 H299607 4.844 9.902 4.037 -0.7656 1.6510 -0.4203 14345TIP3 OH299608 7.674 0.935 12.806 -0.3534 -0.3261 0.4082 14345TIP3 H199609 7.603 0.919 12.743 1.2068 -1.2774 -1.2126 14345TIP3 H299610 7.640 1.005 12.862 -1.6132 1.0668 -1.9025 14346TIP3 OH299611 6.825 8.262 2.035 -0.2942 -0.0277 0.6598 14346TIP3 H199612 6.912 8.295 2.057 -0.8441 -0.0789 3.2789 14346TIP3 H299613 6.793 8.320 1.966 2.4847 -1.1758 -1.7895 14347TIP3 OH299614 0.269 8.514 1.957 -0.3661 -0.0932 0.5616 14347TIP3 H199615 0.313 8.594 1.928 0.2586 0.3338 2.5099 14347TIP3 H299616 0.303 8.499 2.046 -3.4919 -0.2218 1.8673 14348TIP3 OH299617 0.275 3.773 12.882 -0.0571 1.0265 -0.1183 14348TIP3 H199618 0.206 3.822 12.926 0.8000 2.7122 -0.5760 14348TIP3 H299619 0.338 3.753 12.952 -1.6407 -1.9451 0.6579 14349TIP3 OH299620 9.410 7.949 0.413 0.2260 0.2803 0.1428 14349TIP3 H199621 9.437 7.899 0.335 0.1251 -0.2108 0.4164 14349TIP3 H299622 9.371 7.883 0.470 -1.2253 0.9162 -0.0935 14350TIP3 OH299623 5.631 2.967 4.056 -0.0772 0.1322 -0.5105 14350TIP3 H199624 5.609 2.935 3.968 -0.5073 -2.5873 0.4958 14350TIP3 H299625 5.547 2.970 4.102 0.4276 -1.2844 0.6028 14351TIP3 OH299626 7.295 4.377 11.855 0.6984 0.1858 -0.0070 14351TIP3 H199627 7.209 4.336 11.844 0.5058 -1.2423 4.4601 14351TIP3 H299628 7.277 4.458 11.903 1.7351 0.6379 -0.3624 14352TIP3 OH299629 0.371 2.900 2.270 -0.6700 -0.2746 -0.0930 14352TIP3 H199630 0.445 2.851 2.234 -0.6229 -0.3236 0.0719 14352TIP3 H299631 0.330 2.941 2.193 -0.6972 -0.5523 -0.2281 14353TIP3 OH299632 3.293 1.651 10.172 0.1079 -0.0096 -0.4953 14353TIP3 H199633 3.264 1.732 10.214 -1.9474 -1.5698 1.3148 14353TIP3 H299634 3.389 1.654 10.177 0.0341 0.8027 2.6834 14354TIP3 OH299635 0.903 0.705 10.743 -0.0929 0.0658 0.4723 14354TIP3 H199636 0.901 0.618 10.784 0.4720 -0.0757 0.2124 14354TIP3 H299637 0.948 0.760 10.807 -1.5181 0.4651 1.1693 14355TIP3 OH299638 11.270 2.484 1.649 0.2906 -0.1739 0.2943 14355TIP3 H199639 11.252 2.416 1.583 1.2300 0.0865 -0.2425 14355TIP3 H299640 11.223 2.561 1.617 -0.6965 -0.5248 0.8536 14356TIP3 OH299641 10.473 1.081 1.375 -0.2663 0.7897 0.1079 14356TIP3 H199642 10.483 1.014 1.307 2.0347 0.4277 0.7087 14356TIP3 H299643 10.409 1.044 1.436 0.6309 -0.7276 0.1962 14357TIP3 OH299644 3.903 11.017 2.071 0.1440 -0.0039 0.5259 14357TIP3 H199645 3.839 11.069 2.023 1.2472 -0.6254 -1.7523 14357TIP3 H299646 3.862 11.002 2.156 -2.1329 0.7632 -0.3506 14358TIP3 OH299647 3.951 2.770 9.640 0.0351 -0.3414 -0.3084 14358TIP3 H199648 4.020 2.835 9.626 -1.0731 1.2350 1.1486 14358TIP3 H299649 3.958 2.712 9.565 1.4625 1.1057 -1.3815 14359TIP3 OH299650 11.343 7.407 9.331 0.1515 -0.0638 -0.9609 14359TIP3 H199651 11.288 7.331 9.345 -0.0679 0.1213 -0.8068 14359TIP3 H299652 11.431 7.378 9.355 0.0138 -0.1746 -0.5846 14360TIP3 OH299653 1.369 2.331 3.816 -0.1269 0.4157 -0.6601 14360TIP3 H199654 1.451 2.292 3.787 -1.7985 -2.3659 -2.1420 14360TIP3 H299655 1.366 2.315 3.910 -0.3230 -2.4507 -1.0767 14361TIP3 OH299656 11.783 4.186 11.857 0.5213 0.2945 -0.1128 14361TIP3 H199657 11.730 4.153 11.785 -0.8201 -0.0504 0.9897 14361TIP3 H299658 11.794 4.111 11.916 1.3301 0.6439 0.2034 14362TIP3 OH299659 3.719 11.492 2.624 0.6351 0.1023 0.1034 14362TIP3 H199660 3.684 11.404 2.607 1.5791 -0.3067 0.2334 14362TIP3 H299661 3.668 11.549 2.566 1.2376 -0.7773 -1.3561 14363TIP3 OH299662 3.621 9.522 3.248 -0.4356 0.0203 -0.4150 14363TIP3 H199663 3.589 9.600 3.204 -1.4661 -0.2096 -0.1041 14363TIP3 H299664 3.585 9.449 3.198 -2.2449 -0.2497 1.1859 14364TIP3 OH299665 0.935 1.999 0.386 0.1398 -0.6571 0.2606 14364TIP3 H199666 1.024 2.009 0.419 0.2654 -1.9946 0.3734 14364TIP3 H299667 0.880 2.036 0.455 0.5370 -1.2054 0.8862 14365TIP3 OH299668 6.487 2.053 10.740 1.0241 0.0818 -0.1482 14365TIP3 H199669 6.450 2.111 10.674 1.2734 -1.7731 -1.9951 14365TIP3 H299670 6.442 1.970 10.727 1.3750 -0.4617 1.7884 14366TIP3 OH299671 1.781 9.051 0.507 0.3763 0.3244 -0.2747 14366TIP3 H199672 1.716 8.981 0.503 1.1299 -0.4010 -0.0065 14366TIP3 H299673 1.814 9.059 0.417 -0.7382 1.3459 -0.6204 14367TIP3 OH299674 0.422 3.546 0.844 0.1895 0.0093 -0.1339 14367TIP3 H199675 0.469 3.479 0.892 0.8575 -0.4117 -1.3167 14367TIP3 H299676 0.343 3.562 0.895 1.9018 1.2762 2.3162 14368TIP3 OH299677 10.066 5.264 1.371 -0.2915 -0.7272 0.3188 14368TIP3 H199678 10.138 5.319 1.341 0.3495 -0.7638 1.7061 14368TIP3 H299679 10.021 5.237 1.291 1.6845 -1.3169 -0.6478 14369TIP3 OH299680 11.013 7.008 4.572 0.3651 0.0065 0.1849 14369TIP3 H199681 11.075 7.022 4.644 -0.9902 2.9830 0.9454 14369TIP3 H299682 11.034 7.075 4.508 0.3892 -1.4708 -1.4329 14370TIP3 OH299683 1.176 8.875 12.349 -0.2138 -0.5958 0.4162 14370TIP3 H199684 1.131 8.954 12.382 -0.0171 -1.4606 2.9930 14370TIP3 H299685 1.269 8.893 12.363 -0.1670 -1.2674 1.0162 14371TIP3 OH299686 10.257 9.592 9.496 0.1767 0.0325 -0.1851 14371TIP3 H199687 10.176 9.560 9.537 0.8673 1.3604 2.4136 14371TIP3 H299688 10.228 9.634 9.415 -1.9868 1.7807 1.3959 14372TIP3 OH299689 3.649 9.816 2.610 0.1042 0.7361 0.0161 14372TIP3 H199690 3.648 9.828 2.515 -1.0400 2.6280 0.2265 14372TIP3 H299691 3.557 9.807 2.634 0.4714 -1.7584 0.7718 14373TIP3 OH299692 5.906 9.658 13.067 0.3668 -0.1032 0.2977 14373TIP3 H199693 5.857 9.707 13.001 -0.1186 -0.6977 0.2145 14373TIP3 H299694 5.858 9.673 13.149 0.4021 -0.1834 0.3329 14374TIP3 OH299695 1.104 1.768 2.429 0.3137 -0.3933 0.3457 14374TIP3 H199696 1.044 1.841 2.442 2.1855 1.2557 0.3473 14374TIP3 H299697 1.064 1.715 2.361 -0.4132 1.4781 -0.7531 14375TIP3 OH299698 8.157 1.204 9.801 0.8180 -0.3648 -0.0930 14375TIP3 H199699 8.096 1.223 9.730 1.7894 -0.1398 -0.8879 14375TIP3 H299700 8.109 1.145 9.859 -0.8572 1.3135 0.3348 14376TIP3 OH299701 11.087 1.177 8.930 -0.1772 -0.3015 -0.6049 14376TIP3 H199702 11.019 1.159 8.865 -1.6790 0.1324 0.8009 14376TIP3 H299703 11.043 1.225 8.999 0.7393 -2.8336 1.9456 14377TIP3 OH299704 9.935 8.462 0.790 -0.1720 -0.3329 -0.2752 14377TIP3 H199705 10.029 8.448 0.779 0.2510 2.2745 -0.7241 14377TIP3 H299706 9.920 8.452 0.884 0.7565 0.1068 -0.0704 14378TIP3 OH299707 8.566 3.731 11.025 0.1115 -0.1500 -0.3192 14378TIP3 H199708 8.594 3.642 11.002 1.3749 -0.1055 0.8975 14378TIP3 H299709 8.492 3.748 10.968 -0.9742 -2.4775 0.2686 14379TIP3 OH299710 2.081 1.137 9.465 0.2859 -0.4424 -0.6884 14379TIP3 H199711 2.001 1.183 9.492 0.1237 -1.1934 0.1156 14379TIP3 H299712 2.050 1.070 9.404 0.6797 1.4608 -3.1577 14380TIP3 OH299713 0.831 11.730 3.862 -0.2654 0.7295 -0.0191 14380TIP3 H199714 0.908 11.686 3.826 0.7436 1.8439 0.6830 14380TIP3 H299715 0.769 11.734 3.789 -0.4801 -1.9379 -0.0554 14381TIP3 OH299716 8.041 10.334 2.113 0.0133 0.2900 0.1960 14381TIP3 H199717 7.988 10.273 2.061 0.2100 -1.7189 2.2004 14381TIP3 H299718 7.991 10.416 2.112 -1.9507 -0.8432 0.0589 14382TIP3 OH299719 9.825 4.545 12.569 0.1261 0.1938 0.3083 14382TIP3 H199720 9.788 4.497 12.643 0.8520 -2.6601 -1.0613 14382TIP3 H299721 9.919 4.538 12.580 0.2602 1.3206 0.0357 14383TIP3 OH299722 9.361 4.977 12.279 -0.0805 0.0021 -0.2504 14383TIP3 H199723 9.375 5.040 12.207 -0.6340 2.3181 1.5347 14383TIP3 H299724 9.280 4.932 12.256 -0.0778 0.4600 -1.2379 14384TIP3 OH299725 10.770 10.019 12.574 -0.0949 0.6436 0.0748 14384TIP3 H199726 10.843 10.061 12.619 1.5247 -0.8421 -1.0480 14384TIP3 H299727 10.766 10.064 12.489 0.6196 -0.3758 -0.5115 14385TIP3 OH299728 6.047 11.387 0.639 -0.2469 0.3004 0.1307 14385TIP3 H199729 6.056 11.360 0.730 -1.2419 0.0012 0.1511 14385TIP3 H299730 5.969 11.442 0.638 -1.3263 -1.1783 -0.8522 14386TIP3 OH299731 7.298 3.948 0.771 -0.3108 0.1575 -0.6942 14386TIP3 H199732 7.361 3.877 0.776 0.9954 1.3623 0.9136 14386TIP3 H299733 7.222 3.910 0.727 0.4532 -2.1144 -0.1603 14387TIP3 OH299734 1.328 6.621 10.614 0.5781 -0.5052 0.2056 14387TIP3 H199735 1.322 6.680 10.689 -0.1113 1.5496 -1.3321 14387TIP3 H299736 1.420 6.628 10.586 0.6583 -0.6834 0.4253 14388TIP3 OH299737 11.042 9.743 3.195 0.1367 0.2475 -0.4278 14388TIP3 H199738 11.089 9.663 3.217 -1.1859 -0.2342 0.8775 14388TIP3 H299739 11.088 9.812 3.242 0.6703 0.0745 -0.7010 14389TIP3 OH299740 9.125 1.456 3.856 -0.0148 0.8166 0.2271 14389TIP3 H199741 9.190 1.453 3.927 2.5011 -1.2395 -1.9583 14389TIP3 H299742 9.157 1.525 3.798 -0.0468 0.1188 -0.6300 14390TIP3 OH299743 9.293 6.734 9.028 -0.3819 -1.0687 0.6858 14390TIP3 H199744 9.358 6.735 9.098 1.4979 -0.0971 -0.9920 14390TIP3 H299745 9.271 6.826 9.013 1.0908 -0.9909 -1.5459 14391TIP3 OH299746 0.835 3.805 11.714 0.5239 0.7543 -0.1774 14391TIP3 H199747 0.779 3.731 11.690 0.0643 1.4361 -1.2806 14391TIP3 H299748 0.918 3.788 11.669 0.3700 0.9774 -0.5477 14392TIP3 OH299749 9.210 9.528 3.174 0.0035 -0.3956 0.1177 14392TIP3 H199750 9.255 9.503 3.093 -0.3179 0.9351 -0.5043 14392TIP3 H299751 9.280 9.536 3.239 0.4575 -0.0378 -0.4065 14393TIP3 OH299752 5.721 7.152 10.546 -0.3249 -0.9110 0.5330 14393TIP3 H199753 5.743 7.082 10.484 0.2336 -0.4498 0.2033 14393TIP3 H299754 5.803 7.166 10.595 0.1269 0.7777 -0.6490 14394TIP3 OH299755 5.502 4.680 9.658 0.2694 0.1786 -0.0684 14394TIP3 H199756 5.490 4.646 9.569 -0.2690 1.5251 -0.5442 14394TIP3 H299757 5.507 4.775 9.646 0.2871 0.3721 1.3413 14395TIP3 OH299758 4.703 11.216 0.683 -0.2425 0.3227 -0.0299 14395TIP3 H199759 4.724 11.212 0.776 -2.0491 -0.0198 0.3870 14395TIP3 H299760 4.647 11.293 0.674 0.9981 1.1566 -1.0905 14396TIP3 OH299761 4.900 6.879 12.766 -0.9051 0.2397 0.3272 14396TIP3 H199762 4.893 6.786 12.747 -2.1526 0.3292 0.2705 14396TIP3 H299763 4.921 6.883 12.859 -0.8971 -0.1020 0.3423 14397TIP3 OH299764 5.737 5.619 2.366 0.4767 0.0732 -0.6338 14397TIP3 H199765 5.828 5.603 2.394 0.9042 1.9858 -0.8096 14397TIP3 H299766 5.727 5.567 2.287 1.7301 0.5360 -1.1222 14398TIP3 OH299767 2.206 5.141 11.683 0.3957 0.3245 -0.3390 14398TIP3 H199768 2.136 5.117 11.621 1.0524 -2.4650 -0.1321 14398TIP3 H299769 2.287 5.123 11.635 0.9131 -0.5452 0.8276 14399TIP3 OH299770 5.428 5.523 3.855 0.3437 0.1488 -0.2316 14399TIP3 H199771 5.340 5.544 3.887 1.4091 0.7286 2.6278 14399TIP3 H299772 5.413 5.479 3.771 -2.8584 -2.4596 1.4642 14400TIP3 OH299773 6.811 5.180 2.045 -0.3840 0.6256 0.1132 14400TIP3 H199774 6.875 5.220 1.986 -0.3968 1.4005 0.6153 14400TIP3 H299775 6.853 5.184 2.131 0.7355 -2.7571 -0.1259 14401TIP3 OH299776 6.181 7.841 1.312 0.3138 0.3290 -0.0307 14401TIP3 H199777 6.209 7.796 1.233 -0.0902 -0.7938 0.4475 14401TIP3 H299778 6.262 7.874 1.352 0.5324 0.7453 -0.8027 14402TIP3 OH299779 10.920 10.925 10.534 -0.0327 0.3086 0.5427 14402TIP3 H199780 10.835 10.883 10.522 -0.4029 1.3222 -0.5147 14402TIP3 H299781 10.963 10.918 10.449 1.6159 -1.5223 1.4319 14403TIP3 OH299782 3.479 0.093 11.607 0.3927 0.1100 0.5489 14403TIP3 H199783 3.388 0.102 11.578 0.5743 -0.3124 -0.1981 14403TIP3 H299784 3.474 0.094 11.702 -0.1394 2.3622 0.5432 14404TIP3 OH299785 10.252 3.296 10.392 -0.1312 -0.4094 -0.3015 14404TIP3 H199786 10.203 3.334 10.464 -1.1532 -1.3299 -0.4761 14404TIP3 H299787 10.341 3.330 10.402 0.1476 -1.6773 2.2880 14405TIP3 OH299788 9.408 2.202 4.523 0.1736 0.0767 -0.0578 14405TIP3 H199789 9.318 2.171 4.508 0.5698 -0.8982 -0.5164 14405TIP3 H299790 9.451 2.129 4.567 1.0285 0.1303 -0.7843 14406TIP3 OH299791 2.069 6.975 3.341 0.5392 -0.0858 -0.2186 14406TIP3 H199792 2.030 6.918 3.274 1.6994 -2.0657 0.6867 14406TIP3 H299793 2.162 6.952 3.340 1.1783 2.2155 -0.1339 14407TIP3 OH299794 6.513 8.099 11.954 -0.5596 0.3428 0.6437 14407TIP3 H199795 6.481 8.018 11.995 -1.0727 1.2689 2.1557 14407TIP3 H299796 6.559 8.070 11.875 0.2082 -1.4982 1.7271 14408TIP3 OH299797 6.397 4.781 12.391 0.6791 0.5814 0.3795 14408TIP3 H199798 6.476 4.797 12.340 1.0907 0.5397 0.9933 14408TIP3 H299799 6.395 4.687 12.405 0.1038 0.4849 -0.2815 14409TIP3 OH299800 1.620 4.633 12.228 -0.4807 0.1601 0.4017 14409TIP3 H199801 1.577 4.572 12.288 -0.4490 -1.3507 -1.0428 14409TIP3 H299802 1.680 4.578 12.177 -1.7829 1.0436 -2.2347 14410TIP3 OH299803 9.589 0.252 0.836 -0.0060 0.1271 0.3938 14410TIP3 H199804 9.501 0.235 0.869 0.0233 0.6044 0.7347 14410TIP3 H299805 9.603 0.185 0.769 -1.0695 0.7095 -0.4739 14411TIP3 OH299806 2.518 3.291 8.720 -0.0945 -0.0030 0.3074 14411TIP3 H199807 2.572 3.359 8.678 0.4096 -0.1515 0.7115 14411TIP3 H299808 2.535 3.212 8.670 -1.1639 0.2849 -0.5625 14412TIP3 OH299809 10.766 3.251 0.382 0.6407 0.5481 0.1291 14412TIP3 H199810 10.847 3.296 0.403 0.6437 0.8305 -0.4827 14412TIP3 H299811 10.727 3.302 0.311 -0.5142 0.9390 1.0149 14413TIP3 OH299812 3.243 11.322 10.948 0.1554 -0.4069 0.2321 14413TIP3 H199813 3.164 11.369 10.975 0.4041 -0.3082 0.8086 14413TIP3 H299814 3.288 11.383 10.889 0.3773 0.0049 0.8190 14414TIP3 OH299815 4.329 3.054 3.284 0.0218 -0.1872 -0.6383 14414TIP3 H199816 4.381 3.096 3.216 0.0976 0.0276 -0.4507 14414TIP3 H299817 4.385 3.057 3.362 -1.5608 3.3698 0.5753 14415TIP3 OH299818 4.624 1.020 9.762 0.3592 0.9090 0.5962 14415TIP3 H199819 4.702 1.010 9.816 0.5379 1.3978 0.4334 14415TIP3 H299820 4.653 1.074 9.688 -0.3327 1.7911 0.9615 14416TIP3 OH299821 9.964 0.544 11.200 0.8641 -0.4241 -0.4623 14416TIP3 H199822 10.018 0.499 11.135 1.7077 -2.9813 1.8022 14416TIP3 H299823 9.987 0.502 11.283 -1.2987 1.5777 1.2956 14417TIP3 OH299824 1.579 0.763 8.960 0.4055 0.7833 -0.9969 14417TIP3 H199825 1.653 0.726 8.912 -0.2789 -1.4297 -0.4936 14417TIP3 H299826 1.502 0.727 8.916 -0.3235 1.6708 -0.4822 14418TIP3 OH299827 8.851 6.565 13.095 0.3724 -0.9079 -0.1848 14418TIP3 H199828 8.847 6.487 13.151 -0.3370 0.1485 1.2957 14418TIP3 H299829 8.760 6.590 13.081 0.5515 -0.9062 -1.5121 14419TIP3 OH299830 5.914 7.436 10.403 0.4948 -0.2037 0.2581 14419TIP3 H199831 5.913 7.471 10.314 1.1725 1.5574 0.9124 14419TIP3 H299832 5.900 7.342 10.391 -2.2668 0.3065 -1.4985 14420TIP3 OH299833 0.806 10.784 9.206 0.0604 -0.0446 -0.5124 14420TIP3 H199834 0.785 10.720 9.273 0.0677 0.9968 0.5245 14420TIP3 H299835 0.901 10.777 9.194 0.1118 0.0061 -0.1511 14421TIP3 OH299836 10.289 10.348 11.215 -0.2275 -0.6514 0.0243 14421TIP3 H199837 10.287 10.428 11.163 0.5860 -0.5633 0.1266 14421TIP3 H299838 10.366 10.357 11.271 -0.5357 -1.1857 0.5490 14422TIP3 OH299839 0.407 2.096 10.064 -0.6738 0.2105 0.1024 14422TIP3 H199840 0.451 2.175 10.034 -1.2946 1.3371 1.9894 14422TIP3 H299841 0.476 2.030 10.069 -0.5620 -0.1883 -3.8488 14423TIP3 OH299842 11.536 6.793 3.479 -0.0081 -0.3483 -0.5177 14423TIP3 H199843 11.549 6.885 3.501 1.2257 -0.6354 -0.0220 14423TIP3 H299844 11.622 6.753 3.486 -1.0364 -2.3602 3.0196 14424TIP3 OH299845 1.078 7.028 9.546 0.1902 -0.3149 -0.0395 14424TIP3 H199846 1.139 7.050 9.475 0.0855 0.6315 0.1479 14424TIP3 H299847 1.000 6.997 9.501 -1.0622 3.1562 -0.5765 14425TIP3 OH299848 4.941 4.374 4.898 0.5629 0.9135 -0.7159 14425TIP3 H199849 4.933 4.406 4.987 2.7169 -2.3887 0.8822 14425TIP3 H299850 5.036 4.368 4.884 0.2987 -1.8520 -1.8612 14426TIP3 OH299851 11.524 1.555 10.611 0.2355 -0.8238 -0.1232 14426TIP3 H199852 11.497 1.538 10.521 1.4389 -1.4391 -0.3881 14426TIP3 H299853 11.612 1.590 10.603 0.0034 0.0041 0.7776 14427TIP3 OH299854 0.690 10.604 12.936 0.0212 0.2475 -0.1049 14427TIP3 H199855 0.773 10.558 12.950 0.1591 0.1153 -1.2172 14427TIP3 H299856 0.640 10.590 13.016 1.7048 1.7462 1.3179 14428TIP3 OH299857 9.850 11.292 9.601 -0.4076 -0.5414 0.2914 14428TIP3 H199858 9.932 11.256 9.635 0.8497 1.8798 0.0520 14428TIP3 H299859 9.807 11.331 9.678 0.0125 0.5581 -0.0116 14429TIP3 OH299860 7.741 5.313 4.246 0.1346 0.1596 -0.3924 14429TIP3 H199861 7.663 5.327 4.300 1.3205 -0.9283 1.7255 14429TIP3 H299862 7.797 5.389 4.265 0.5168 -0.1797 -0.1512 14430TIP3 OH299863 7.818 8.610 8.704 0.0092 0.8033 -0.5912 14430TIP3 H199864 7.753 8.666 8.661 -2.1466 -0.2985 1.0463 14430TIP3 H299865 7.878 8.671 8.746 -1.5166 1.9211 0.0566 14431TIP3 OH299866 4.584 5.302 9.273 -0.8658 0.6034 -0.1496 14431TIP3 H199867 4.599 5.391 9.304 -1.0428 0.8084 -0.6416 14431TIP3 H299868 4.665 5.278 9.226 -0.4765 0.1807 0.7166 14432TIP3 OH299869 7.129 5.182 3.972 -0.3474 -0.3385 -0.5640 14432TIP3 H199870 7.056 5.145 4.022 0.4697 0.5841 1.4515 14432TIP3 H299871 7.087 5.235 3.905 -1.5011 -1.9448 -1.1838 14433TIP3 OH299872 8.678 11.261 10.200 -0.1277 0.9191 0.2520 14433TIP3 H199873 8.587 11.267 10.169 -0.3539 1.7320 1.0295 14433TIP3 H299874 8.672 11.208 10.280 0.2716 -0.0843 -0.3647 14434TIP3 OH299875 9.461 10.652 8.951 0.4614 -0.3417 0.1241 14434TIP3 H199876 9.502 10.567 8.939 -0.5980 -1.0182 1.0374 14434TIP3 H299877 9.367 10.635 8.944 0.1041 0.3434 2.2573 14435TIP3 OH299878 8.173 1.195 10.656 -0.3367 0.5595 0.0598 14435TIP3 H199879 8.111 1.268 10.667 -0.9230 -0.1720 2.3048 14435TIP3 H299880 8.132 1.122 10.703 1.3914 -0.4806 0.0361 14436TIP3 OH299881 3.959 6.136 13.072 0.2820 -0.2351 0.5397 14436TIP3 H199882 4.012 6.211 13.098 0.2612 -0.1985 0.4764 14436TIP3 H299883 3.970 6.131 12.977 1.2337 -1.0243 0.6736 14437TIP3 OH299884 10.824 7.608 12.537 0.3340 0.0460 0.0126 14437TIP3 H199885 10.896 7.551 12.510 -0.4743 -0.4456 -1.2194 14437TIP3 H299886 10.745 7.559 12.514 -0.3850 1.3429 -0.3810 14438TIP3 OH299887 8.155 2.834 3.049 -0.0568 -0.5094 -0.0665 14438TIP3 H199888 8.138 2.902 2.985 0.3101 0.1663 0.5482 14438TIP3 H299889 8.092 2.851 3.120 -0.3490 -1.1509 -0.1584 14439TIP3 OH299890 2.628 10.524 10.095 0.3998 -0.0245 -0.1135 14439TIP3 H199891 2.632 10.456 10.162 1.4813 -0.0015 -0.1294 14439TIP3 H299892 2.601 10.603 10.142 0.3275 -0.1960 0.1355 14440TIP3 OH299893 0.778 1.087 0.682 -0.7539 0.0326 0.1293 14440TIP3 H199894 0.714 1.053 0.619 0.7139 -0.4147 -1.1708 14440TIP3 H299895 0.773 1.182 0.671 -0.2230 -0.0506 -0.9942 14441TIP3 OH299896 0.382 1.470 2.482 0.4906 0.1613 -0.0497 14441TIP3 H199897 0.360 1.407 2.551 2.1572 -2.1948 -1.5025 14441TIP3 H299898 0.460 1.515 2.515 -0.8193 1.7327 1.0783 14442TIP3 OH299899 10.052 2.529 11.603 -0.4857 -0.1999 0.3989 14442TIP3 H199900 10.018 2.447 11.569 -0.2145 -0.7418 1.3875 14442TIP3 H299901 10.082 2.508 11.692 -3.1317 1.5823 1.8646 14443TIP3 OH299902 10.838 5.004 9.569 0.5528 0.2606 -0.0785 14443TIP3 H199903 10.819 5.070 9.503 1.1442 0.2579 -0.2590 14443TIP3 H299904 10.873 4.930 9.519 -4.9630 -2.4479 -0.6411 14444TIP3 OH299905 6.769 4.753 2.838 -0.1333 -0.5822 -0.0845 14444TIP3 H199906 6.764 4.837 2.791 -1.9563 -0.0306 1.0123 14444TIP3 H299907 6.801 4.776 2.925 -1.0892 -0.9506 0.3745 14445TIP3 OH299908 5.240 5.973 11.223 -0.1251 -0.3131 0.1617 14445TIP3 H199909 5.284 5.919 11.157 2.1472 2.1628 -0.5333 14445TIP3 H299910 5.227 6.058 11.180 2.1554 1.6690 3.0071 14446TIP3 OH299911 11.708 5.799 0.321 0.5188 0.0865 -0.0943 14446TIP3 H199912 11.706 5.838 0.234 1.6162 -1.9260 -1.1018 14446TIP3 H299913 11.786 5.837 0.363 -1.8360 3.7488 1.5128 14447TIP3 OH299914 2.830 10.820 12.975 0.1864 -0.2962 0.3003 14447TIP3 H199915 2.820 10.729 13.001 -0.5562 0.5959 3.6218 14447TIP3 H299916 2.841 10.868 13.058 0.2570 2.6741 -1.2748 14448TIP3 OH299917 0.104 1.526 1.822 0.3312 -0.2311 1.0073 14448TIP3 H199918 0.171 1.459 1.833 0.0939 -0.6212 0.1461 14448TIP3 H299919 0.023 1.483 1.850 -0.0623 -0.8096 -0.8651 14449TIP3 OH299920 0.979 0.527 12.176 -0.4818 0.2817 0.0029 14449TIP3 H199921 0.986 0.512 12.270 -1.7689 2.4172 0.5238 14449TIP3 H299922 1.061 0.495 12.140 -0.0347 -0.7445 1.8225 14450TIP3 OH299923 9.128 4.607 0.222 0.0051 0.2148 0.0288 14450TIP3 H199924 9.078 4.563 0.291 -0.5641 -0.8318 -1.0051 14450TIP3 H299925 9.216 4.567 0.227 -0.8910 -2.2733 -1.8418 14451TIP3 OH299926 4.021 7.305 10.404 -0.2633 0.4836 0.5866 14451TIP3 H199927 3.948 7.367 10.414 -0.1996 0.7204 -0.3798 14451TIP3 H299928 4.082 7.350 10.345 -0.8383 -1.0458 -1.2553 14452TIP3 OH299929 2.703 6.347 3.574 -0.3497 0.3602 0.0632 14452TIP3 H199930 2.735 6.437 3.586 0.3827 0.0887 0.1544 14452TIP3 H299931 2.753 6.295 3.636 -0.4817 -0.1844 -0.2840 14453TIP3 OH299932 8.345 5.636 1.792 0.4090 0.3082 0.0900 14453TIP3 H199933 8.262 5.683 1.803 0.7482 0.8765 0.2819 14453TIP3 H299934 8.320 5.544 1.788 -0.0587 0.2530 2.5637 14454TIP3 OH299935 10.681 7.449 3.812 0.1973 -0.6154 -1.0432 14454TIP3 H199936 10.711 7.358 3.813 0.0041 -0.6801 -1.1244 14454TIP3 H299937 10.587 7.443 3.795 -0.0634 -0.4624 0.2224 14455TIP3 OH299938 10.386 9.943 9.791 0.0515 -0.3597 -0.1353 14455TIP3 H199939 10.429 9.920 9.709 1.2398 -1.2630 0.7096 14455TIP3 H299940 10.338 9.864 9.816 0.7537 -0.5397 0.6830 14456TIP3 OH299941 6.835 3.374 11.722 -0.3307 -0.0788 -0.0381 14456TIP3 H199942 6.906 3.339 11.776 0.2240 -0.3134 -0.8982 14456TIP3 H299943 6.866 3.363 11.632 -0.5832 1.6818 -0.3799 14457TIP3 OH299944 1.592 3.802 11.764 -0.0873 0.5939 -0.0082 14457TIP3 H199945 1.582 3.762 11.850 0.7542 -0.9513 -0.5852 14457TIP3 H299946 1.686 3.803 11.748 -0.2553 0.2538 -1.1567 14458TIP3 OH299947 9.996 11.610 12.306 0.0557 -0.2820 0.5192 14458TIP3 H199948 9.983 11.663 12.385 1.3815 -0.3295 0.7978 14458TIP3 H299949 9.937 11.536 12.317 -1.7018 1.0107 0.2084 14459TIP3 OH299950 10.743 7.687 7.956 0.6148 -0.1072 0.7403 14459TIP3 H199951 10.743 7.684 7.861 0.1484 -2.3739 0.7480 14459TIP3 H299952 10.835 7.678 7.981 0.6930 0.0564 0.5055 14460TIP3 OH299953 9.755 7.125 9.387 0.0633 0.9132 -0.0822 14460TIP3 H199954 9.756 7.211 9.345 -0.4315 1.4375 0.9203 14460TIP3 H299955 9.673 7.124 9.437 -0.4498 -0.5669 -0.8950 14461TIP3 OH299956 3.223 10.511 12.026 0.0115 -0.4221 0.7921 14461TIP3 H199957 3.265 10.580 11.975 1.0698 -1.8248 -0.3172 14461TIP3 H299958 3.129 10.525 12.012 0.2412 0.1153 -0.3198 14462TIP3 OH299959 7.715 8.925 3.147 -0.4729 0.1106 -0.5815 14462TIP3 H199960 7.783 8.974 3.101 -0.0868 -0.8204 -1.0334 14462TIP3 H299961 7.764 8.860 3.198 -1.0047 -0.3154 -0.6059 14463TIP3 OH299962 7.836 0.914 2.607 -0.5854 0.1082 -1.0281 14463TIP3 H199963 7.808 0.922 2.698 -0.1746 2.3881 -1.0232 14463TIP3 H299964 7.813 0.825 2.581 -0.8058 -0.5490 1.2611 14464TIP3 OH299965 9.473 8.783 2.613 -0.6738 0.2870 -0.3633 14464TIP3 H199966 9.423 8.771 2.694 1.9930 -1.5748 1.1837 14464TIP3 H299967 9.553 8.828 2.641 -0.2358 0.7509 -2.2273 14465TIP3 OH299968 5.518 0.945 9.529 -0.3886 0.3630 -0.1607 14465TIP3 H199969 5.524 1.010 9.599 -0.2972 -0.9106 1.0603 14465TIP3 H299970 5.466 0.874 9.567 1.2084 -1.1718 -0.7157 14466TIP3 OH299971 1.483 4.245 1.177 -0.0123 0.1456 0.2646 14466TIP3 H199972 1.455 4.306 1.109 0.7427 0.9626 0.6619 14466TIP3 H299973 1.519 4.170 1.130 -1.8996 -0.4924 -0.2429 14467TIP3 OH299974 8.066 8.317 3.728 0.1246 0.4912 -0.2928 14467TIP3 H199975 8.063 8.369 3.648 1.4650 -0.6173 -1.1122 14467TIP3 H299976 8.125 8.366 3.786 -0.7460 1.2264 -0.0071 14468TIP3 OH299977 6.164 9.380 0.070 0.2684 0.5888 -0.1177 14468TIP3 H199978 6.092 9.417 0.122 -0.1612 1.0322 -1.0037 14468TIP3 H299979 6.220 9.338 0.135 -2.3121 -2.4899 0.3732 14469TIP3 OH299980 5.049 4.068 11.991 0.0277 -0.5090 0.0199 14469TIP3 H199981 5.010 4.126 11.925 1.5277 1.0256 0.3873 14469TIP3 H299982 4.987 3.996 12.000 -1.6669 0.7659 -0.8756 14470TIP3 OH299983 5.814 0.874 10.787 -0.2617 0.0526 0.8779 14470TIP3 H199984 5.762 0.929 10.845 0.4292 1.7145 -0.0119 14470TIP3 H299985 5.898 0.920 10.780 -0.6955 0.5386 -2.3079 14471TIP3 OH299986 11.051 3.325 3.181 0.3293 0.6812 -0.2740 14471TIP3 H199987 11.097 3.405 3.156 1.8166 0.2417 0.9072 14471TIP3 H299988 11.112 3.254 3.159 -0.0732 0.0328 0.6173 14472TIP3 OH299989 0.671 5.063 9.192 0.0553 -0.0686 0.5749 14472TIP3 H199990 0.754 5.048 9.148 0.0497 1.4969 -0.0125 14472TIP3 H299991 0.605 5.056 9.123 -0.0702 1.0365 0.5570 14473TIP3 OH299992 5.383 8.318 12.856 -0.1505 -0.0921 -0.8902 14473TIP3 H199993 5.301 8.273 12.874 0.1991 -1.0908 -1.6561 14473TIP3 H299994 5.381 8.333 12.761 -0.1606 1.3562 -0.6886 14474TIP3 OH299995 10.325 8.503 2.701 0.6433 -0.3377 0.7477 14474TIP3 H199996 10.299 8.411 2.705 1.6257 -0.6761 -0.0436 14474TIP3 H299997 10.388 8.512 2.773 -1.9632 0.6334 3.0542 14475TIP3 OH299998 10.011 8.142 10.032 -0.6634 0.9552 -0.3972 14475TIP3 H199999 10.085 8.109 9.980 -1.4110 -3.2096 0.7545 14475TIP3 H2 0 10.045 8.219 10.077 2.2896 0.4344 -1.5235 14476TIP3 OH2 1 8.177 11.817 2.565 0.2898 0.4144 0.6444 14476TIP3 H1 2 8.160 11.874 2.490 -0.5424 -0.2022 0.3518 14476TIP3 H2 3 8.161 11.728 2.532 1.2541 0.0208 1.1783 14477TIP3 OH2 4 3.808 10.259 8.581 -0.1308 0.4020 0.1552 14477TIP3 H1 5 3.733 10.204 8.606 1.0392 -1.0959 0.5640 14477TIP3 H2 6 3.808 10.330 8.645 -1.9205 1.1559 -0.6280 14478TIP3 OH2 7 3.239 10.864 10.754 0.0793 0.6424 0.0230 14478TIP3 H1 8 3.322 10.856 10.801 -0.0334 0.5697 0.2141 14478TIP3 H2 9 3.175 10.884 10.822 -1.0623 -4.4293 0.8440 14479TIP3 OH2 10 2.414 4.337 2.590 -0.2214 0.5510 -0.2096 14479TIP3 H1 11 2.367 4.414 2.623 1.1391 0.4419 2.2439 14479TIP3 H2 12 2.506 4.364 2.590 0.3451 -1.1950 1.2394 14480TIP3 OH2 13 3.202 5.597 1.225 0.1432 0.0739 -0.0712 14480TIP3 H1 14 3.292 5.566 1.231 0.1116 -0.6080 -2.2990 14480TIP3 H2 15 3.185 5.605 1.131 -2.0900 0.3013 0.2884 14481TIP3 OH2 16 4.133 4.191 12.344 -0.1312 0.1638 0.3792 14481TIP3 H1 17 4.123 4.112 12.292 -0.9746 1.0089 -0.7918 14481TIP3 H2 18 4.180 4.252 12.287 -0.1820 0.7751 0.9720 14482TIP3 OH2 19 3.200 5.787 11.712 0.1175 -0.4803 0.4794 14482TIP3 H1 20 3.143 5.729 11.662 1.0853 1.1542 -2.8123 14482TIP3 H2 21 3.262 5.728 11.755 -1.2987 -2.0243 0.5185 14483TIP3 OH2 22 1.520 1.297 10.324 -0.3088 -0.3557 0.6532 14483TIP3 H1 23 1.474 1.381 10.326 -2.0294 -1.2636 1.1987 14483TIP3 H2 24 1.516 1.265 10.414 1.8622 -0.2635 0.8232 14484TIP3 OH2 25 1.230 10.150 4.095 0.3659 0.0677 -0.6018 14484TIP3 H1 26 1.255 10.060 4.117 0.5165 0.4455 0.8708 14484TIP3 H2 27 1.244 10.199 4.176 -0.5528 1.2505 -1.1394 14485TIP3 OH2 28 6.165 7.751 3.363 0.4477 0.4567 0.2613 14485TIP3 H1 29 6.119 7.719 3.285 1.1429 -2.2697 0.8677 14485TIP3 H2 30 6.168 7.846 3.352 -1.2236 0.3155 -2.0372 14486TIP3 OH2 31 7.906 9.044 1.691 -0.3386 -0.5062 0.4729 14486TIP3 H1 32 7.894 9.069 1.599 -0.3609 2.5722 1.1770 14486TIP3 H2 33 7.820 9.055 1.730 0.3895 2.2537 1.5775 14487TIP3 OH2 34 5.647 9.623 11.624 0.2239 -0.5823 -0.2591 14487TIP3 H1 35 5.617 9.672 11.547 0.3013 0.9802 0.6650 14487TIP3 H2 36 5.739 9.604 11.605 0.1018 -0.6822 -0.7778 14488TIP3 OH2 37 6.182 5.844 2.620 -0.7890 0.4636 -0.7402 14488TIP3 H1 38 6.244 5.840 2.692 -1.6345 2.8298 0.2182 14488TIP3 H2 39 6.222 5.903 2.556 -0.6787 -0.4992 -1.5859 14489TIP3 OH2 40 8.248 4.456 0.153 -0.3371 0.2684 -0.3532 14489TIP3 H1 41 8.294 4.487 0.074 0.8587 -1.3309 -0.3389 14489TIP3 H2 42 8.317 4.422 0.209 -1.4301 -1.2177 0.1600 14490TIP3 OH2 43 7.721 6.746 13.138 -0.0347 0.0185 0.2152 14490TIP3 H1 44 7.762 6.808 13.198 -2.6370 1.1191 1.0132 14490TIP3 H2 45 7.753 6.772 13.052 1.1080 0.6281 0.7918 14491TIP3 OH2 46 3.502 9.211 10.740 -0.4790 0.4423 -0.2753 14491TIP3 H1 47 3.471 9.159 10.814 -1.5842 1.0054 -0.3239 14491TIP3 H2 48 3.574 9.160 10.704 -2.2569 -1.7181 -1.0440 14492TIP3 OH2 49 9.258 3.521 9.466 0.2655 0.1489 0.0363 14492TIP3 H1 50 9.304 3.451 9.419 0.3539 1.1271 -1.4238 14492TIP3 H2 51 9.274 3.599 9.413 -1.8576 0.8075 0.2621 14493TIP3 OH2 52 8.961 10.907 11.260 0.1565 -0.1528 -0.2035 14493TIP3 H1 53 8.868 10.919 11.241 -0.6331 -1.7316 2.2233 14493TIP3 H2 54 9.005 10.925 11.177 -2.0038 3.5012 -0.7674 14494TIP3 OH2 55 11.553 2.778 10.218 -0.2378 0.0707 0.6464 14494TIP3 H1 56 11.622 2.740 10.272 0.7785 0.8694 -0.0599 14494TIP3 H2 57 11.473 2.765 10.269 0.4863 -0.4813 1.6791 14495TIP3 OH2 58 11.686 10.081 12.617 -0.2493 0.4842 0.2485 14495TIP3 H1 59 11.741 10.046 12.547 2.1683 -2.4190 3.3297 14495TIP3 H2 60 11.736 10.154 12.653 0.3771 -0.4503 1.3255 14496TIP3 OH2 61 5.773 0.789 3.370 -0.0377 0.5195 -0.1427 14496TIP3 H1 62 5.778 0.703 3.328 -0.9797 0.6493 -0.5507 14496TIP3 H2 63 5.841 0.787 3.438 1.0294 0.0406 -1.1833 14497TIP3 OH2 64 9.763 7.623 10.985 -0.3186 0.5105 -0.3398 14497TIP3 H1 65 9.765 7.608 10.891 -0.6925 -1.2446 -0.0971 14497TIP3 H2 66 9.755 7.718 10.994 -3.0110 0.5620 -2.1211 14498TIP3 OH2 67 4.805 0.023 10.545 0.4184 0.3878 0.1197 14498TIP3 H1 68 4.864 -0.053 10.541 -0.0222 0.0890 -2.5675 14498TIP3 H2 69 4.863 0.098 10.556 0.9876 -0.1726 1.1107 14499TIP3 OH2 70 7.324 9.500 3.062 -0.1060 -0.0616 0.1875 14499TIP3 H1 71 7.246 9.527 3.111 0.6632 2.0845 0.3258 14499TIP3 H2 72 7.299 9.511 2.970 -0.4045 -0.7327 0.1811 14500TIP3 OH2 73 7.845 7.802 0.963 -0.4049 -0.0033 -0.0914 14500TIP3 H1 74 7.750 7.790 0.971 -0.3936 -0.8220 -0.9765 14500TIP3 H2 75 7.878 7.715 0.940 0.4033 0.5239 -1.0075 14501TIP3 OH2 76 6.219 3.262 13.200 -0.1769 -0.3796 -0.2167 14501TIP3 H1 77 6.168 3.219 13.131 0.5000 -2.2945 0.4192 14501TIP3 H2 78 6.308 3.266 13.165 -0.5380 2.3831 -1.0659 14502TIP3 OH2 79 7.009 9.241 9.920 0.1426 -0.4270 0.4725 14502TIP3 H1 80 7.002 9.149 9.946 -1.4428 -0.0451 1.5499 14502TIP3 H2 81 6.925 9.261 9.879 0.4735 0.5433 0.2397 14503TIP3 OH2 82 5.307 8.229 0.328 -0.0365 -0.6340 0.2742 14503TIP3 H1 83 5.355 8.239 0.246 0.1987 0.2826 0.5137 14503TIP3 H2 84 5.216 8.249 0.305 -0.3590 -2.4246 -0.1916 14504TIP3 OH2 85 9.848 4.112 11.582 -0.3830 0.4149 0.0537 14504TIP3 H1 86 9.831 4.018 11.573 -2.3499 0.7370 -0.1413 14504TIP3 H2 87 9.943 4.119 11.587 -0.1916 -1.5830 0.0882 14505TIP3 OH2 88 1.131 1.117 0.044 0.0853 0.3001 -0.0411 14505TIP3 H1 89 1.217 1.076 0.056 0.6274 1.2397 -0.5193 14505TIP3 H2 90 1.127 1.183 0.114 0.0758 0.7559 -0.4654 14506TIP3 OH2 91 0.118 7.242 1.345 -0.0852 -0.6249 -0.3208 14506TIP3 H1 92 0.120 7.313 1.410 0.3437 -0.0497 -0.9557 14506TIP3 H2 93 0.157 7.280 1.267 -1.2430 -1.0881 -1.1467 14507TIP3 OH2 94 9.557 4.981 3.753 -0.1006 -0.1552 -0.5336 14507TIP3 H1 95 9.552 5.050 3.687 1.6388 0.3859 -0.1407 14507TIP3 H2 96 9.491 5.005 3.818 0.0065 0.7586 -0.7483 14508TIP3 OH2 97 8.076 10.348 0.726 0.1104 0.6484 -0.0442 14508TIP3 H1 98 8.048 10.266 0.765 0.8216 0.2248 -0.3958 14508TIP3 H2 99 8.036 10.349 0.639 -1.4231 1.5629 0.6294 14509TIP3 OH2 100 11.047 4.920 13.032 0.2484 -0.0443 -0.0382 14509TIP3 H1 101 10.981 4.927 13.101 0.3757 -0.8912 0.1709 14509TIP3 H2 102 10.999 4.938 12.951 -0.5757 -2.1302 -0.0548 14510TIP3 OH2 103 1.568 9.053 9.427 0.0276 -0.8954 0.1595 14510TIP3 H1 104 1.586 9.070 9.335 -3.0407 -0.6681 -0.4830 14510TIP3 H2 105 1.581 9.137 9.470 0.7348 -0.8330 -0.1492 14511TIP3 OH2 106 7.706 7.319 0.552 -0.0567 0.0948 0.3375 14511TIP3 H1 107 7.721 7.351 0.641 2.1771 2.2128 -0.6662 14511TIP3 H2 108 7.685 7.227 0.562 0.1707 0.2781 3.0548 14512TIP3 OH2 109 4.425 4.794 1.409 0.3759 -0.4199 0.3782 14512TIP3 H1 110 4.435 4.797 1.504 -0.8973 -2.1547 0.6179 14512TIP3 H2 111 4.397 4.882 1.384 2.0908 0.4598 1.3927 14513TIP3 OH2 112 0.971 10.813 10.421 0.1772 0.3101 0.0463 14513TIP3 H1 113 0.942 10.903 10.404 0.0329 -0.0105 -1.5120 14513TIP3 H2 114 0.891 10.764 10.437 0.3463 0.7904 2.9290 14514TIP3 OH2 115 9.121 1.695 12.637 -0.6442 -0.5814 0.1642 14514TIP3 H1 116 9.209 1.678 12.670 -0.3450 2.5506 1.2188 14514TIP3 H2 117 9.097 1.614 12.592 2.4310 -1.8190 0.5217 14515TIP3 OH2 118 5.449 8.941 0.828 0.1526 -0.0384 -0.1241 14515TIP3 H1 119 5.453 8.952 0.923 -0.2565 -1.3304 0.0620 14515TIP3 H2 120 5.465 8.848 0.814 0.0237 0.1044 -1.3148 14516TIP3 OH2 121 4.590 7.981 4.878 0.1229 0.1934 0.1364 14516TIP3 H1 122 4.530 7.927 4.930 -1.5054 2.2855 0.6169 14516TIP3 H2 123 4.675 7.972 4.921 -0.9654 1.1241 2.7252 14517TIP3 OH2 124 4.393 0.835 12.490 0.0638 0.0901 -0.1196 14517TIP3 H1 125 4.387 0.745 12.460 -1.4398 0.6211 -1.5682 14517TIP3 H2 126 4.343 0.837 12.572 1.4465 -0.6924 0.7732 14518TIP3 OH2 127 1.762 4.021 12.797 0.0841 0.2911 -0.0488 14518TIP3 H1 128 1.681 3.978 12.824 0.0865 -0.3418 -1.0212 14518TIP3 H2 129 1.826 3.950 12.789 -0.1376 0.2836 -2.5132 14519TIP3 OH2 130 5.650 0.808 5.208 -0.3147 -0.3283 -0.3762 14519TIP3 H1 131 5.605 0.874 5.261 -0.0434 -1.0523 0.7982 14519TIP3 H2 132 5.740 0.838 5.203 -0.7854 0.9304 -2.4183 14520TIP3 OH2 133 1.357 8.471 3.724 -0.5645 -0.3993 -0.4816 14520TIP3 H1 134 1.368 8.472 3.819 -0.1172 -1.4183 -0.5113 14520TIP3 H2 135 1.416 8.538 3.691 0.8937 -1.5059 -0.1835 14521TIP3 OH2 136 5.277 0.713 3.522 -0.2987 -0.2147 0.2292 14521TIP3 H1 137 5.240 0.725 3.609 0.0190 0.6842 0.2505 14521TIP3 H2 138 5.333 0.789 3.509 -0.7389 -0.0687 -0.9628 14522TIP3 OH2 139 11.461 8.682 11.007 0.1681 0.2285 -0.5280 14522TIP3 H1 140 11.380 8.646 10.971 1.6063 -2.9515 -0.9458 14522TIP3 H2 141 11.465 8.648 11.096 1.1951 0.0688 -0.6219 14523TIP3 OH2 142 3.546 2.080 0.218 -0.5412 -0.1087 -0.4595 14523TIP3 H1 143 3.469 2.051 0.266 0.0222 0.0653 0.5905 14523TIP3 H2 144 3.619 2.068 0.280 0.2848 -0.3257 -1.4403 14524TIP3 OH2 145 5.590 9.965 9.935 -0.3396 -0.2395 0.0312 14524TIP3 H1 146 5.570 9.961 9.842 -0.4012 -1.3331 0.0812 14524TIP3 H2 147 5.529 9.903 9.975 0.1545 -0.2949 0.7158 14525TIP3 OH2 148 5.638 3.412 1.571 -0.3736 -0.5954 0.0448 14525TIP3 H1 149 5.571 3.348 1.597 -1.1680 -0.0390 -0.5893 14525TIP3 H2 150 5.597 3.462 1.501 0.5232 0.1111 0.0138 14526TIP3 OH2 151 1.446 9.340 1.270 0.1339 0.0534 -0.0603 14526TIP3 H1 152 1.534 9.338 1.307 0.9379 0.7389 -1.8106 14526TIP3 H2 153 1.448 9.413 1.208 -1.5890 -0.1034 -0.3546 14527TIP3 OH2 154 6.699 0.441 1.350 0.1473 -0.3437 0.3570 14527TIP3 H1 155 6.793 0.446 1.365 0.2554 1.7553 -0.6615 14527TIP3 H2 156 6.672 0.532 1.335 -1.8375 -1.0261 -0.5342 14528TIP3 OH2 157 10.454 7.107 8.649 -0.2525 -0.0533 -0.3224 14528TIP3 H1 158 10.384 7.171 8.636 0.3344 1.2331 2.1947 14528TIP3 H2 159 10.517 7.125 8.579 -2.0295 -0.8046 -2.2271 14529TIP3 OH2 160 10.520 8.184 11.728 0.0365 0.6374 0.0137 14529TIP3 H1 161 10.476 8.141 11.801 -2.1196 2.8231 0.1300 14529TIP3 H2 162 10.470 8.158 11.651 0.9145 0.1491 -0.4117 14530TIP3 OH2 163 1.580 1.189 4.082 -0.7959 0.4191 -0.1434 14530TIP3 H1 164 1.558 1.243 4.158 -1.3109 -0.8324 0.6331 14530TIP3 H2 165 1.609 1.252 4.016 0.5895 1.4739 1.3839 14531TIP3 OH2 166 10.848 0.979 9.599 -0.3765 0.5092 0.0263 14531TIP3 H1 167 10.929 0.982 9.651 -1.2277 -0.8367 1.5612 14531TIP3 H2 168 10.870 0.924 9.524 0.0781 -0.1106 0.5953 14532TIP3 OH2 169 4.221 11.518 4.768 -0.1123 -0.0082 0.2967 14532TIP3 H1 170 4.142 11.512 4.715 0.9720 2.2047 -1.6952 14532TIP3 H2 171 4.203 11.588 4.830 0.2041 0.3478 -0.0135 14533TIP3 OH2 172 2.541 0.766 3.532 -0.0749 0.4585 -0.0593 14533TIP3 H1 173 2.463 0.810 3.495 0.3074 0.8067 -0.4685 14533TIP3 H2 174 2.516 0.744 3.621 -0.7391 0.3366 -0.2679 14534TIP3 OH2 175 8.323 10.484 8.951 -0.2112 -0.1747 -0.0247 14534TIP3 H1 176 8.311 10.463 8.859 0.0089 -0.8096 0.0838 14534TIP3 H2 177 8.418 10.481 8.964 -0.3149 -2.2999 0.6965 14535TIP3 OH2 178 0.919 1.583 1.947 0.0584 0.3045 0.2090 14535TIP3 H1 179 0.984 1.575 2.017 -0.9015 -0.2316 1.0828 14535TIP3 H2 180 0.838 1.608 1.993 -0.8306 -1.0269 -0.5774 14536TIP3 OH2 181 7.993 4.579 11.379 0.3068 0.1857 -0.3040 14536TIP3 H1 182 8.081 4.560 11.347 0.9086 1.7708 0.3377 14536TIP3 H2 183 7.945 4.609 11.302 0.5263 0.0026 -0.5115 14537TIP3 OH2 184 9.905 6.613 12.770 -0.0968 -0.4460 -0.8509 14537TIP3 H1 185 9.812 6.610 12.790 0.1159 0.0643 0.2793 14537TIP3 H2 186 9.915 6.686 12.709 -0.2779 0.3076 0.0047 14538TIP3 OH2 187 10.809 8.752 11.754 0.1327 0.1081 -0.1161 14538TIP3 H1 188 10.826 8.823 11.815 -0.4442 -0.8910 1.2766 14538TIP3 H2 189 10.877 8.687 11.771 -0.0945 -0.2347 -0.4587 14539TIP3 OH2 190 1.705 5.623 2.972 -0.4657 -0.5984 -0.7203 14539TIP3 H1 191 1.759 5.568 3.029 1.6465 0.8139 -1.2567 14539TIP3 H2 192 1.744 5.710 2.978 -0.6590 -0.2034 -3.6356 14540TIP3 OH2 193 11.602 0.625 3.876 0.1680 0.4819 0.2575 14540TIP3 H1 194 11.672 0.597 3.934 -0.3763 -0.1340 0.6324 14540TIP3 H2 195 11.535 0.662 3.934 -1.1255 -1.6809 0.2414 14541TIP3 OH2 196 3.864 9.736 8.305 -0.3471 -0.8869 0.1393 14541TIP3 H1 197 3.844 9.783 8.224 -0.6137 -0.1749 0.6054 14541TIP3 H2 198 3.779 9.707 8.338 -0.2113 -1.4372 0.0110 14542TIP3 OH2 199 1.431 8.095 10.786 0.4102 -0.1575 -0.4327 14542TIP3 H1 200 1.485 8.148 10.727 0.0524 0.1688 -0.4668 14542TIP3 H2 201 1.414 8.152 10.861 -0.2079 -0.1223 -0.5964 14543TIP3 OH2 202 6.834 8.880 0.263 0.0784 -0.0202 0.0829 14543TIP3 H1 203 6.885 8.948 0.306 -0.4440 0.1105 0.5200 14543TIP3 H2 204 6.827 8.908 0.172 2.6497 -1.1478 -0.5568 14544TIP3 OH2 205 4.705 8.178 3.177 0.3421 -0.0397 0.2353 14544TIP3 H1 206 4.723 8.094 3.219 1.3362 0.4088 0.7481 14544TIP3 H2 207 4.745 8.243 3.235 -0.7243 0.8277 0.0429 14545TIP3 OH2 208 4.393 7.091 0.540 0.3526 0.1543 -0.0832 14545TIP3 H1 209 4.475 7.069 0.585 0.8620 0.8846 -0.6413 14545TIP3 H2 210 4.326 7.042 0.588 0.7682 1.4486 1.9257 14546TIP3 OH2 211 6.013 6.945 12.515 -0.1571 -0.2772 -0.7869 14546TIP3 H1 212 6.020 7.038 12.491 0.0226 -0.7036 -2.4960 14546TIP3 H2 213 5.919 6.930 12.526 -0.1747 0.1277 -0.3118 14547TIP3 OH2 214 2.878 4.979 2.484 0.6869 -0.5669 0.2596 14547TIP3 H1 215 2.883 4.981 2.579 -1.0993 -0.5775 0.3934 14547TIP3 H2 216 2.883 5.071 2.458 -1.9280 -0.2485 0.6342 14548TIP3 OH2 217 6.287 3.685 10.414 0.0686 0.1243 0.0746 14548TIP3 H1 218 6.307 3.759 10.358 1.2806 0.8529 1.4067 14548TIP3 H2 219 6.231 3.629 10.361 2.0231 0.2242 -2.2246 14549TIP3 OH2 220 5.758 9.979 11.771 0.0963 -0.3319 0.0096 14549TIP3 H1 221 5.759 9.896 11.819 -3.2320 -1.0708 -0.9386 14549TIP3 H2 222 5.781 9.956 11.681 -0.8153 -0.2410 -0.2533 14550TIP3 OH2 223 1.479 0.064 12.243 0.1367 0.0833 -0.1357 14550TIP3 H1 224 1.561 0.099 12.208 0.3811 0.1208 0.4661 14550TIP3 H2 225 1.481 -0.029 12.220 1.2610 -0.3455 1.5296 14551TIP3 OH2 226 0.642 6.788 10.719 0.3542 0.0955 0.0780 14551TIP3 H1 227 0.609 6.699 10.723 -1.0718 0.5721 -0.6173 14551TIP3 H2 228 0.621 6.825 10.805 0.3073 -0.0253 0.1189 14552TIP3 OH2 229 7.757 9.339 0.871 -0.0355 -0.2391 -0.4944 14552TIP3 H1 230 7.716 9.322 0.787 -1.6577 0.0822 0.1965 14552TIP3 H2 231 7.795 9.426 0.863 -0.2918 -0.1605 -0.8555 14553TIP3 OH2 232 0.345 2.883 10.822 0.0442 -0.2909 0.0904 14553TIP3 H1 233 0.427 2.931 10.809 -0.0330 -0.3366 -0.6371 14553TIP3 H2 234 0.277 2.946 10.800 -0.0670 -0.6392 -0.5903 14554TIP3 OH2 235 6.367 6.514 9.457 -0.4109 -0.6806 0.1512 14554TIP3 H1 236 6.395 6.604 9.437 -1.7625 0.2381 2.0711 14554TIP3 H2 237 6.448 6.469 9.481 0.2791 0.0211 -0.7504 14555TIP3 OH2 238 11.688 10.513 4.355 -0.3787 0.0872 0.2278 14555TIP3 H1 239 11.662 10.421 4.351 0.9362 -0.2713 -0.3842 14555TIP3 H2 240 11.753 10.517 4.425 -0.5684 0.5956 0.3804 14556TIP3 OH2 241 5.517 0.814 8.170 0.1981 0.2414 -0.0646 14556TIP3 H1 242 5.550 0.846 8.254 -1.2458 0.0560 0.6017 14556TIP3 H2 243 5.543 0.881 8.107 0.4544 0.8603 0.6824 14557TIP3 OH2 244 2.204 0.160 1.077 -0.5760 -0.1388 -0.7544 14557TIP3 H1 245 2.140 0.185 1.010 -0.1548 1.9097 -0.4716 14557TIP3 H2 246 2.285 0.203 1.050 0.0392 -0.6666 0.1969 14558TIP3 OH2 247 6.786 2.831 3.045 -0.2928 -0.9819 0.2695 14558TIP3 H1 248 6.864 2.777 3.057 -0.2218 -0.7922 0.6822 14558TIP3 H2 249 6.751 2.843 3.133 0.0366 0.1552 0.2604 14559TIP3 OH2 250 6.188 8.610 9.408 -0.6923 0.2481 -0.0384 14559TIP3 H1 251 6.126 8.626 9.337 -0.4352 -0.7347 -0.5044 14559TIP3 H2 252 6.198 8.515 9.410 -1.0242 0.2163 1.6116 14560TIP3 OH2 253 9.399 3.954 10.472 0.5241 0.3048 0.1905 14560TIP3 H1 254 9.357 3.880 10.515 -0.6080 0.5463 -0.4727 14560TIP3 H2 255 9.492 3.943 10.492 0.5513 -1.9779 -0.9081 14561TIP3 OH2 256 9.235 11.109 2.427 -0.5023 0.3837 -0.6415 14561TIP3 H1 257 9.239 11.068 2.514 0.5091 1.2084 -0.2815 14561TIP3 H2 258 9.326 11.110 2.397 -0.8434 0.0627 -1.7493 14562TIP3 OH2 259 4.123 8.176 3.243 -0.4236 0.0720 -0.6043 14562TIP3 H1 260 4.079 8.219 3.316 1.0707 0.2668 0.2147 14562TIP3 H2 261 4.054 8.128 3.198 -1.8658 1.9851 -0.5870 14563TIP3 OH2 262 9.346 6.064 12.880 0.0862 0.0595 0.0630 14563TIP3 H1 263 9.365 6.069 12.787 2.3442 6.5723 0.4178 14563TIP3 H2 264 9.255 6.093 12.888 -0.3474 -1.2079 -0.0574 14564TIP3 OH2 265 5.274 0.158 12.339 0.0592 -0.0065 0.4721 14564TIP3 H1 266 5.206 0.147 12.406 0.5784 -0.9638 0.8551 14564TIP3 H2 267 5.227 0.196 12.265 -0.6447 0.5193 1.1616 14565TIP3 OH2 268 0.408 6.954 12.484 -0.0477 -0.4560 -0.1656 14565TIP3 H1 269 0.404 7.049 12.468 1.6711 -0.6069 -1.7909 14565TIP3 H2 270 0.316 6.927 12.487 -0.6376 1.4275 1.6694 14566TIP3 OH2 271 2.587 4.449 10.381 -0.0633 0.0832 -0.0234 14566TIP3 H1 272 2.511 4.404 10.344 -0.5293 1.0687 -0.3006 14566TIP3 H2 273 2.618 4.506 10.310 -0.3063 1.1879 0.7297 14567TIP3 OH2 274 6.473 11.785 4.442 -0.6946 0.1284 -0.4284 14567TIP3 H1 275 6.389 11.740 4.445 -0.3542 -0.4973 -0.1252 14567TIP3 H2 276 6.516 11.761 4.524 0.5956 -1.1688 -1.4317 14568TIP3 OH2 277 4.330 4.682 4.526 0.4371 -0.3476 0.0417 14568TIP3 H1 278 4.315 4.726 4.442 0.6768 -0.1953 0.0788 14568TIP3 H2 279 4.424 4.666 4.529 0.4197 -0.4168 0.2517 14569TIP3 OH2 280 3.379 5.603 11.842 -0.4615 0.0983 0.2046 14569TIP3 H1 281 3.351 5.612 11.933 0.0536 1.3762 0.2621 14569TIP3 H2 282 3.366 5.510 11.821 -4.2690 0.4330 0.3457 14570TIP3 OH2 283 5.416 3.445 3.883 0.0805 -0.2767 0.1134 14570TIP3 H1 284 5.412 3.394 3.964 -0.2707 -0.6429 -0.1364 14570TIP3 H2 285 5.336 3.497 3.882 0.2169 -0.0625 0.1371 14571TIP3 OH2 286 11.676 11.534 13.034 0.2966 0.0669 0.1129 14571TIP3 H1 287 11.706 11.620 13.065 -1.4460 0.1863 1.6171 14571TIP3 H2 288 11.711 11.472 13.098 1.6074 -0.4024 -1.0078 14572TIP3 OH2 289 10.949 7.200 9.606 -0.4669 0.1104 0.2901 14572TIP3 H1 290 11.019 7.173 9.546 -1.5199 -0.7120 -0.6349 14572TIP3 H2 291 10.964 7.293 9.621 -0.1898 0.3613 -1.3423 14573TIP3 OH2 292 0.947 1.342 1.541 0.5115 0.0197 -1.1155 14573TIP3 H1 293 0.995 1.373 1.618 -0.3628 -2.2214 0.4403 14573TIP3 H2 294 1.008 1.353 1.469 3.1565 -1.8941 0.6272 14574TIP3 OH2 295 8.422 3.935 0.323 0.3499 0.1127 -0.5364 14574TIP3 H1 296 8.362 3.912 0.394 -2.1756 -0.2911 -2.6206 14574TIP3 H2 297 8.465 3.853 0.301 2.1840 0.4969 1.2881 14575TIP3 OH2 298 0.323 11.669 12.024 -0.4384 0.4064 0.1953 14575TIP3 H1 299 0.233 11.699 12.035 0.1746 2.3949 0.1908 14575TIP3 H2 300 0.326 11.584 12.067 -2.5412 -0.1608 -0.6692 14576TIP3 OH2 301 6.470 9.920 8.381 0.4886 -0.4257 -0.0524 14576TIP3 H1 302 6.391 9.875 8.351 0.3355 -0.9921 1.1649 14576TIP3 H2 303 6.541 9.858 8.364 0.9301 0.5983 -2.4226 14577TIP3 OH2 304 0.778 4.025 1.918 -0.0806 0.6343 0.5312 14577TIP3 H1 305 0.860 4.011 1.965 -0.4808 0.3961 1.1729 14577TIP3 H2 306 0.743 4.106 1.956 0.1508 1.0683 -0.1697 14578TIP3 OH2 307 1.105 10.352 4.568 0.1314 -0.1933 -0.1141 14578TIP3 H1 308 1.150 10.307 4.639 1.0197 -0.4139 -0.8111 14578TIP3 H2 309 1.025 10.386 4.609 1.0112 0.3899 1.1911 14579TIP3 OH2 310 10.664 2.105 1.344 0.2542 0.4599 -0.1103 14579TIP3 H1 311 10.741 2.057 1.313 -0.4721 -0.1687 -1.0097 14579TIP3 H2 312 10.637 2.157 1.269 -0.8205 -0.1482 -0.1695 14580TIP3 OH2 313 7.464 3.535 8.228 -0.5521 -0.5636 0.1467 14580TIP3 H1 314 7.445 3.629 8.223 0.3904 -0.3379 0.6200 14580TIP3 H2 315 7.514 3.524 8.309 -0.0727 -1.3661 -0.2383 14581TIP3 OH2 316 11.690 1.824 0.602 -0.3560 -0.2490 0.2705 14581TIP3 H1 317 11.691 1.731 0.581 0.1453 0.1482 -1.6620 14581TIP3 H2 318 11.781 1.845 0.622 -0.4846 -0.1869 0.8032 14582TIP3 OH2 319 9.583 8.392 0.605 -0.0363 -0.3964 0.4275 14582TIP3 H1 320 9.600 8.460 0.670 -0.0796 -1.1396 1.2449 14582TIP3 H2 321 9.608 8.310 0.650 -0.5941 -0.9757 -0.2969 14583TIP3 OH2 322 7.595 10.638 9.056 -0.4496 -0.0753 0.0703 14583TIP3 H1 323 7.590 10.652 8.961 1.1830 0.2745 0.0089 14583TIP3 H2 324 7.610 10.544 9.065 -2.3853 -0.4121 0.0854 14584TIP3 OH2 325 10.341 2.120 10.259 -0.1168 0.1776 0.0811 14584TIP3 H1 326 10.350 2.097 10.166 -0.9343 -0.0652 0.0491 14584TIP3 H2 327 10.374 2.209 10.265 0.4174 0.0178 -0.3437 14585TIP3 OH2 328 10.372 10.674 9.448 0.0878 0.3551 0.5555 14585TIP3 H1 329 10.446 10.634 9.401 -0.3493 -1.4561 1.3072 14585TIP3 H2 330 10.378 10.767 9.428 2.5978 0.2754 0.6056 14586TIP3 OH2 331 3.627 4.771 2.275 -0.0412 -0.5743 -0.0222 14586TIP3 H1 332 3.642 4.836 2.207 0.4798 -0.3528 0.2935 14586TIP3 H2 333 3.696 4.706 2.261 -0.8037 -1.2779 -0.5866 14587TIP3 OH2 334 1.438 7.919 2.919 0.7244 0.3088 -0.4434 14587TIP3 H1 335 1.474 7.831 2.925 1.5891 0.6818 0.2131 14587TIP3 H2 336 1.446 7.942 2.827 -2.1059 -1.3054 -1.2032 14588TIP3 OH2 337 3.900 5.396 12.084 -0.2067 -0.5515 0.0433 14588TIP3 H1 338 3.825 5.409 12.026 0.4691 1.1521 -0.4961 14588TIP3 H2 339 3.971 5.443 12.042 0.6331 -0.3548 1.6086 14589TIP3 OH2 340 5.501 0.262 10.465 -0.2446 -0.2423 -0.5313 14589TIP3 H1 341 5.584 0.244 10.422 0.3454 0.0350 0.4652 14589TIP3 H2 342 5.505 0.214 10.547 0.7059 2.8822 1.4430 14590TIP3 OH2 343 11.743 2.612 1.887 0.3155 0.3449 0.3565 14590TIP3 H1 344 11.659 2.596 1.845 0.7703 -0.3852 -0.2979 14590TIP3 H2 345 11.756 2.537 1.945 -0.4800 1.5219 2.1353 14591TIP3 OH2 346 8.223 6.094 2.148 -0.5420 0.3067 0.4972 14591TIP3 H1 347 8.138 6.051 2.155 -0.5764 0.0586 -1.1902 14591TIP3 H2 348 8.203 6.181 2.112 0.1865 -1.3352 -4.5987 14592TIP3 OH2 349 10.315 5.417 7.494 -0.0190 -0.3780 0.6760 14592TIP3 H1 350 10.293 5.324 7.496 -0.5387 -0.3494 -1.2970 14592TIP3 H2 351 10.231 5.461 7.509 -0.2222 -0.2600 -0.6806 14593TIP3 OH2 352 8.813 1.089 0.162 0.5470 -0.4234 -0.0820 14593TIP3 H1 353 8.809 1.153 0.091 2.3613 -0.5304 -0.3369 14593TIP3 H2 354 8.728 1.096 0.206 0.1694 1.1124 -0.9883 14594TIP3 OH2 355 8.242 3.007 10.330 -0.3548 0.1290 -0.0173 14594TIP3 H1 356 8.203 2.940 10.274 0.7184 -1.4006 0.9938 14594TIP3 H2 357 8.172 3.071 10.343 -1.7828 -1.3519 -0.1359 14595TIP3 OH2 358 4.662 9.430 12.986 -0.3411 0.0684 0.2724 14595TIP3 H1 359 4.617 9.424 12.902 0.6894 2.1055 -0.4839 14595TIP3 H2 360 4.632 9.512 13.024 0.5276 0.0367 1.0670 14596TIP3 OH2 361 11.668 0.101 4.269 -0.3978 0.2779 0.4709 14596TIP3 H1 362 11.748 0.152 4.274 -0.6096 0.4935 2.6676 14596TIP3 H2 363 11.629 0.109 4.356 -0.4142 -3.6793 1.0267 14597TIP3 OH2 364 4.824 8.808 4.056 0.2303 -0.0237 -0.4323 14597TIP3 H1 365 4.764 8.737 4.081 -0.2949 0.5766 0.0284 14597TIP3 H2 366 4.903 8.792 4.108 -0.6079 0.8282 1.1612 14598TIP3 OH2 367 1.530 1.714 12.863 0.0292 -0.1388 0.5370 14598TIP3 H1 368 1.538 1.774 12.789 -0.2315 0.2515 0.8222 14598TIP3 H2 369 1.443 1.675 12.853 0.7144 -1.4873 -0.3989 14599TIP3 OH2 370 9.762 8.271 12.523 -0.0351 0.7812 -0.0323 14599TIP3 H1 371 9.763 8.307 12.434 0.4281 -1.8040 -1.1883 14599TIP3 H2 372 9.829 8.320 12.570 -0.1442 2.0660 -1.1750 14600TIP3 OH2 373 2.225 11.811 2.202 -0.5679 0.2549 0.3522 14600TIP3 H1 374 2.284 11.866 2.151 -2.1721 2.9449 1.1869 14600TIP3 H2 375 2.235 11.724 2.164 2.6683 0.9080 -0.5649 14601TIP3 OH2 376 7.109 10.171 11.087 -0.1161 0.3902 0.0397 14601TIP3 H1 377 7.121 10.076 11.089 0.0554 0.4335 1.3289 14601TIP3 H2 378 7.022 10.185 11.125 -0.4770 0.7216 -0.8553 14602TIP3 OH2 379 6.960 8.889 9.420 -0.6039 0.4112 -0.1663 14602TIP3 H1 380 6.928 8.802 9.446 -0.7567 0.7206 0.7116 14602TIP3 H2 381 6.894 8.949 9.454 -2.1882 0.7420 -3.4173 14603TIP3 OH2 382 9.071 6.719 0.615 -0.0193 0.2673 0.0408 14603TIP3 H1 383 9.053 6.714 0.521 -1.2533 2.6392 0.0774 14603TIP3 H2 384 9.042 6.634 0.649 0.9440 -0.8395 -1.7607 14604TIP3 OH2 385 0.706 2.203 9.719 -0.5608 -0.3246 0.2847 14604TIP3 H1 386 0.740 2.280 9.673 0.6418 -1.0488 -0.1031 14604TIP3 H2 387 0.614 2.223 9.735 -0.2938 1.1599 0.1378 14605TIP3 OH2 388 11.464 6.538 3.262 -0.1032 -0.3134 -0.6965 14605TIP3 H1 389 11.410 6.585 3.199 0.2002 -0.0336 -0.7562 14605TIP3 H2 390 11.543 6.592 3.270 -1.2127 1.1599 1.9746 14606TIP3 OH2 391 9.028 8.700 11.696 -0.0956 0.0035 -0.6082 14606TIP3 H1 392 9.006 8.793 11.701 -0.5308 -0.1581 1.6193 14606TIP3 H2 393 8.968 8.658 11.758 2.8792 -1.1747 1.7540 14607TIP3 OH2 394 8.252 7.678 8.927 -0.2618 0.3117 -0.2045 14607TIP3 H1 395 8.194 7.663 9.002 0.0302 2.6802 0.5937 14607TIP3 H2 396 8.194 7.702 8.856 -0.5452 -1.9925 -0.8015 14608TIP3 OH2 397 10.497 5.606 7.580 -0.2589 0.1280 -0.3264 14608TIP3 H1 398 10.421 5.551 7.562 0.4785 -0.6702 -1.1249 14608TIP3 H2 399 10.535 5.569 7.660 0.0325 -0.3279 -0.6663 14609TIP3 OH2 400 0.262 5.923 4.415 0.1685 -0.2109 -0.3232 14609TIP3 H1 401 0.276 6.007 4.458 0.0861 0.5229 -1.6621 14609TIP3 H2 402 0.265 5.859 4.485 -0.2035 0.9501 0.7914 14610TIP3 OH2 403 0.498 2.055 11.111 0.3256 -0.8851 -0.5905 14610TIP3 H1 404 0.489 1.970 11.154 1.9869 -1.0236 -0.4461 14610TIP3 H2 405 0.535 2.112 11.178 -1.9783 0.3426 -0.2946 14611TIP3 OH2 406 7.884 4.395 11.938 -0.5094 0.2619 0.2867 14611TIP3 H1 407 7.882 4.351 11.853 -0.0548 2.5791 -0.9856 14611TIP3 H2 408 7.812 4.355 11.987 -1.0011 -0.8853 -1.2944 14612TIP3 OH2 409 7.174 8.840 11.011 -0.0494 -0.1418 -0.0697 14612TIP3 H1 410 7.119 8.802 10.944 -0.9310 0.8820 0.0567 14612TIP3 H2 411 7.207 8.765 11.060 -3.2190 -0.7588 1.3459 14613TIP3 OH2 412 2.913 2.130 13.063 -0.1134 -0.0330 -0.9702 14613TIP3 H1 413 2.875 2.197 13.120 0.0332 0.0560 -0.9751 14613TIP3 H2 414 2.841 2.071 13.043 0.3581 -1.4995 1.3337 14614TIP3 OH2 415 1.385 7.633 11.280 0.0209 -0.4697 -0.1969 14614TIP3 H1 416 1.388 7.687 11.201 -2.0521 1.9681 1.2315 14614TIP3 H2 417 1.307 7.579 11.271 0.1306 -0.6537 -0.0718 14615TIP3 OH2 418 4.914 5.624 9.613 -0.0780 -0.1777 0.3232 14615TIP3 H1 419 4.829 5.650 9.650 -0.5712 -1.2986 0.0105 14615TIP3 H2 420 4.974 5.693 9.641 -1.4729 1.7240 -1.0963 14616TIP3 OH2 421 2.791 11.031 2.428 0.6763 0.2297 -0.2945 14616TIP3 H1 422 2.866 10.983 2.395 2.6563 1.2256 2.3687 14616TIP3 H2 423 2.780 10.999 2.518 -2.5238 -0.3124 -0.7626 14617TIP3 OH2 424 3.342 3.593 12.908 -0.0731 0.6106 -1.2166 14617TIP3 H1 425 3.397 3.515 12.914 -0.7675 0.1822 -0.2061 14617TIP3 H2 426 3.315 3.610 12.998 -0.3469 1.7238 -1.5002 14618TIP3 OH2 427 9.992 1.307 2.773 -0.0549 0.4563 0.0759 14618TIP3 H1 428 10.017 1.234 2.830 2.7315 0.3792 -1.0939 14618TIP3 H2 429 9.954 1.372 2.833 -1.0287 -1.2297 1.3775 14619TIP3 OH2 430 5.852 3.719 9.973 0.0506 -0.5597 -0.1201 14619TIP3 H1 431 5.834 3.626 9.960 0.0669 -0.4966 -0.6106 14619TIP3 H2 432 5.766 3.760 9.973 0.0490 -0.5617 0.0103 14620TIP3 OH2 433 9.638 3.848 10.540 0.5112 0.3542 0.3973 14620TIP3 H1 434 9.730 3.872 10.528 0.8508 0.9253 3.3521 14620TIP3 H2 435 9.639 3.782 10.609 -1.2587 -0.5191 -0.3289 14621TIP3 OH2 436 6.302 2.702 11.497 0.0379 -0.1792 0.1666 14621TIP3 H1 437 6.379 2.733 11.449 0.6114 -0.7717 0.6832 14621TIP3 H2 438 6.267 2.631 11.444 0.6874 -0.8511 0.6261 14622TIP3 OH2 439 3.880 7.573 10.523 0.5012 -0.3191 0.2890 14622TIP3 H1 440 3.860 7.539 10.436 -0.1858 -0.4407 0.4868 14622TIP3 H2 441 3.801 7.554 10.575 0.4647 0.7277 0.6475 14623TIP3 OH2 442 4.002 11.175 1.815 -0.3974 0.2992 0.1032 14623TIP3 H1 443 3.935 11.108 1.820 -0.1703 -0.1199 -1.7136 14623TIP3 H2 444 3.999 11.206 1.724 0.8244 1.3529 0.3806 14624TIP3 OH2 445 3.336 9.705 11.111 -0.0560 -0.0093 -0.1369 14624TIP3 H1 446 3.371 9.750 11.035 1.9133 -0.0066 0.7090 14624TIP3 H2 447 3.358 9.613 11.097 0.0955 -0.0444 0.3106 14625TIP3 OH2 448 5.552 2.363 1.124 -0.9182 -0.4595 0.2452 14625TIP3 H1 449 5.529 2.407 1.206 1.0152 0.4056 0.3744 14625TIP3 H2 450 5.514 2.418 1.055 0.1978 0.6338 0.4671 14626TIP3 OH2 451 11.466 2.894 8.364 -0.7349 0.2877 -0.0164 14626TIP3 H1 452 11.394 2.947 8.329 -1.2556 1.3913 2.4941 14626TIP3 H2 453 11.422 2.826 8.416 0.0314 -0.4171 -0.2664 14627TIP3 OH2 454 3.856 10.552 1.219 -0.1632 -0.0567 0.6089 14627TIP3 H1 455 3.927 10.509 1.171 -0.5072 -0.4562 0.4508 14627TIP3 H2 456 3.889 10.558 1.309 0.1688 -0.0179 0.4854 14628TIP3 OH2 457 5.420 7.649 10.988 -0.0203 -0.0551 -0.8696 14628TIP3 H1 458 5.485 7.627 11.055 -0.2592 1.3319 -0.1617 14628TIP3 H2 459 5.468 7.641 10.905 1.2061 1.3924 -0.3392 14629TIP3 OH2 460 9.036 3.685 10.625 -0.7701 -0.3781 -0.5522 14629TIP3 H1 461 8.996 3.673 10.538 -0.8671 -1.0597 -0.4171 14629TIP3 H2 462 9.034 3.598 10.664 1.8019 -0.6708 -0.9273 14630TIP3 OH2 463 10.450 2.721 8.888 0.0679 0.1971 -0.6077 14630TIP3 H1 464 10.450 2.656 8.818 2.0090 -1.0348 0.4431 14630TIP3 H2 465 10.515 2.786 8.861 -1.0418 1.1223 -1.1185 14631TIP3 OH2 466 0.334 3.317 2.750 0.3811 -0.2079 0.1906 14631TIP3 H1 467 0.275 3.269 2.691 -0.1801 -0.0817 0.6452 14631TIP3 H2 468 0.292 3.311 2.836 0.4011 0.9229 0.2943 14632TIP3 OH2 469 5.260 9.002 10.696 0.0990 0.2444 0.0013 14632TIP3 H1 470 5.303 8.974 10.616 2.0457 -0.3895 1.1933 14632TIP3 H2 471 5.300 8.948 10.765 -2.8051 -0.5720 1.2002 14633TIP3 OH2 472 6.275 2.582 12.275 0.3516 0.2556 0.1743 14633TIP3 H1 473 6.326 2.633 12.337 2.4878 -0.6724 -0.7345 14633TIP3 H2 474 6.270 2.638 12.197 1.8208 -0.4631 -0.4644 14634TIP3 OH2 475 0.805 9.349 4.845 -0.2292 0.2628 0.2081 14634TIP3 H1 476 0.897 9.367 4.862 -0.1208 -0.5050 0.4633 14634TIP3 H2 477 0.766 9.435 4.830 0.5423 0.5829 0.0213 14635TIP3 OH2 478 5.958 6.965 11.950 0.0424 0.1579 0.2224 14635TIP3 H1 479 5.884 7.025 11.963 0.0241 0.1912 -0.0433 14635TIP3 H2 480 6.032 7.022 11.932 0.0970 0.1159 0.3152 14636TIP3 OH2 481 10.152 11.022 3.612 -0.0281 -0.1774 0.5493 14636TIP3 H1 482 10.099 10.953 3.653 -0.0527 -1.6532 -1.7760 14636TIP3 H2 483 10.087 11.080 3.572 0.0062 -0.8877 -0.6000 14637TIP3 OH2 484 3.563 5.146 13.039 0.0138 -0.6166 0.1072 14637TIP3 H1 485 3.622 5.183 12.973 -0.6839 -0.9231 -0.7142 14637TIP3 H2 486 3.513 5.079 12.991 -1.1222 -0.2376 0.7361 14638TIP3 OH2 487 5.907 4.713 2.712 0.0438 0.9533 0.7590 14638TIP3 H1 488 5.944 4.668 2.788 -0.4373 1.1579 1.1185 14638TIP3 H2 489 5.908 4.805 2.736 2.5665 1.3684 -0.6165 14639TIP3 OH2 490 3.205 7.750 2.814 -1.0256 -0.1635 0.3485 14639TIP3 H1 491 3.172 7.824 2.866 0.4059 0.9000 -0.1771 14639TIP3 H2 492 3.166 7.762 2.727 0.9950 1.4326 -0.4481 14640TIP3 OH2 493 7.003 8.923 2.200 -0.2769 0.0655 -0.1987 14640TIP3 H1 494 6.936 8.882 2.255 -2.3862 -0.7230 -3.1072 14640TIP3 H2 495 7.008 8.867 2.123 1.3962 1.9078 -1.5170 14641TIP3 OH2 496 2.121 2.482 4.219 0.2598 0.1393 -0.2480 14641TIP3 H1 497 2.190 2.546 4.232 -0.0406 0.2512 0.9399 14641TIP3 H2 498 2.047 2.532 4.186 0.1905 0.3318 0.1870 14642TIP3 OH2 499 5.275 9.134 1.989 0.1279 0.4401 -0.3869 14642TIP3 H1 500 5.240 9.206 2.042 -1.3900 -0.5773 0.0539 14642TIP3 H2 501 5.204 9.112 1.929 -0.1601 -1.9205 0.7483 14643TIP3 OH2 502 5.898 9.102 1.747 -0.0918 -0.2091 0.1795 14643TIP3 H1 503 5.841 9.028 1.769 -0.4345 -0.0002 -0.0078 14643TIP3 H2 504 5.930 9.133 1.832 0.1302 -0.6293 0.2551 14644TIP3 OH2 505 1.560 11.223 11.593 -0.6716 -0.3176 0.2896 14644TIP3 H1 506 1.634 11.242 11.535 -1.7741 -1.9762 -1.7972 14644TIP3 H2 507 1.594 11.159 11.655 0.1370 0.3383 0.5379 14645TIP3 OH2 508 6.852 10.021 10.963 0.7056 0.0102 0.1472 14645TIP3 H1 509 6.841 10.096 11.020 0.7269 -1.0168 1.5652 14645TIP3 H2 510 6.912 9.963 11.010 0.5964 -0.9537 -0.8379 14646TIP3 OH2 511 4.854 5.354 9.716 -0.1323 0.6483 -0.1461 14646TIP3 H1 512 4.936 5.395 9.745 0.0930 1.1773 -1.4533 14646TIP3 H2 513 4.787 5.421 9.731 -0.2456 0.4182 0.4055 14647TIP3 OH2 514 0.025 8.780 0.664 -0.1560 -0.6892 -0.0625 14647TIP3 H1 515 0.099 8.725 0.639 1.1891 1.3343 -0.7430 14647TIP3 H2 516 -0.008 8.816 0.582 -0.0855 0.6242 0.4588 14648TIP3 OH2 517 8.017 1.277 2.044 0.2739 0.3013 0.2491 14648TIP3 H1 518 8.010 1.183 2.032 -0.8505 0.0384 2.4825 14648TIP3 H2 519 7.962 1.296 2.120 -0.8463 2.9898 -1.0943 14649TIP3 OH2 520 5.435 3.118 9.444 -0.3773 0.0595 0.0232 14649TIP3 H1 521 5.405 3.029 9.425 0.5400 -0.3763 0.5457 14649TIP3 H2 522 5.381 3.174 9.389 1.1502 -1.0200 -2.7477 14650TIP3 OH2 523 10.157 6.860 2.385 0.8445 0.4067 -0.8563 14650TIP3 H1 524 10.128 6.772 2.362 -1.3789 0.4426 1.3644 14650TIP3 H2 525 10.252 6.852 2.395 0.4771 -2.5621 2.0619 14651TIP3 OH2 526 5.608 5.985 9.264 -0.5523 0.3327 -0.2757 14651TIP3 H1 527 5.595 5.953 9.175 -1.8215 1.5895 -0.5865 14651TIP3 H2 528 5.670 6.057 9.254 1.9376 -1.6052 0.3546 14652TIP3 OH2 529 9.664 5.677 9.759 0.1529 -0.1556 -0.5558 14652TIP3 H1 530 9.619 5.605 9.803 0.2447 0.3070 0.3309 14652TIP3 H2 531 9.626 5.756 9.798 2.5428 0.2700 1.1652 14653TIP3 OH2 532 3.734 1.629 3.270 0.5504 0.2620 -0.0664 14653TIP3 H1 533 3.726 1.717 3.233 0.1327 -0.4660 -1.7792 14653TIP3 H2 534 3.676 1.630 3.346 -0.6960 1.0076 -0.9834 14654TIP3 OH2 535 6.560 8.898 4.288 0.0526 0.0554 -0.6706 14654TIP3 H1 536 6.555 8.976 4.234 -0.6789 0.1913 -0.4203 14654TIP3 H2 537 6.528 8.926 4.374 1.8719 0.0301 0.0626 14655TIP3 OH2 538 10.153 2.449 1.780 -0.1762 0.1964 -0.5148 14655TIP3 H1 539 10.155 2.545 1.786 0.0677 0.0849 1.9559 14655TIP3 H2 540 10.066 2.430 1.745 -0.9960 1.2747 0.8312 14656TIP3 OH2 541 6.823 9.912 4.164 -0.4466 0.3798 -0.4236 14656TIP3 H1 542 6.821 9.825 4.204 -0.4625 -0.2636 -1.7490 14656TIP3 H2 543 6.902 9.912 4.111 0.3528 1.7465 0.7171 14657TIP3 OH2 544 6.412 9.963 9.131 -0.2494 0.5234 0.0515 14657TIP3 H1 545 6.446 9.885 9.174 0.6798 0.0774 -1.4103 14657TIP3 H2 546 6.377 9.931 9.048 0.8066 1.7179 -0.9077 14658TIP3 OH2 547 4.928 9.216 8.836 0.2724 -0.3868 0.1027 14658TIP3 H1 548 4.935 9.239 8.744 2.5234 -0.9476 0.0849 14658TIP3 H2 549 4.964 9.127 8.841 0.4010 -0.2759 1.5433 14659TIP3 OH2 550 6.381 5.450 0.516 0.4618 0.8589 0.1700 14659TIP3 H1 551 6.356 5.540 0.494 -1.3449 0.4584 0.3729 14659TIP3 H2 552 6.398 5.409 0.431 -1.5084 0.6668 -0.1726 14660TIP3 OH2 553 6.935 2.444 10.055 -0.1757 0.0805 -0.1512 14660TIP3 H1 554 6.987 2.481 9.984 0.1086 0.5667 0.3052 14660TIP3 H2 555 6.882 2.517 10.087 -0.8680 -0.3193 -0.3588 14661TIP3 OH2 556 7.435 11.393 10.953 -0.2133 -0.7195 -0.0785 14661TIP3 H1 557 7.368 11.437 11.005 -1.1785 -1.2808 -0.8385 14661TIP3 H2 558 7.389 11.323 10.907 0.8073 -0.8551 -0.9311 14662TIP3 OH2 559 11.199 3.349 2.733 0.4315 -0.2715 -0.6296 14662TIP3 H1 560 11.287 3.323 2.760 0.1134 0.8796 1.7993 14662TIP3 H2 561 11.142 3.278 2.761 0.2496 0.3609 0.6504 14663TIP3 OH2 562 9.362 9.973 1.803 -0.2756 -0.2820 -0.4146 14663TIP3 H1 563 9.281 9.927 1.779 -0.5382 0.2100 -0.4750 14663TIP3 H2 564 9.395 10.009 1.721 0.3964 -1.0915 -0.5101 14664TIP3 OH2 565 9.407 8.355 4.048 -0.0147 -0.3223 0.1050 14664TIP3 H1 566 9.398 8.450 4.037 -0.9819 -0.3390 0.6406 14664TIP3 H2 567 9.322 8.327 4.081 -0.1054 -1.5432 -1.0901 14665TIP3 OH2 568 11.675 7.324 12.955 0.6812 -0.3264 0.9050 14665TIP3 H1 569 11.752 7.269 12.938 -0.7084 -2.4252 0.9685 14665TIP3 H2 570 11.662 7.317 13.049 1.0819 1.0199 1.0779 14666TIP3 OH2 571 9.945 1.157 10.522 0.2490 -0.6672 0.0520 14666TIP3 H1 572 9.872 1.212 10.491 0.0469 -1.5347 -1.0817 14666TIP3 H2 573 9.978 1.203 10.599 -0.8895 0.2454 0.0350 14667TIP3 OH2 574 8.815 5.474 8.551 -0.1366 -0.0874 0.0309 14667TIP3 H1 575 8.907 5.456 8.530 -0.2605 1.3181 -2.0228 14667TIP3 H2 576 8.818 5.552 8.607 -0.0215 -1.2265 1.6660 14668TIP3 OH2 577 6.486 7.920 0.319 -0.0003 0.1566 0.6660 14668TIP3 H1 578 6.401 7.882 0.342 0.3957 -0.7190 0.7488 14668TIP3 H2 579 6.530 7.851 0.268 2.5796 -1.4817 4.5995 14669TIP3 OH2 580 9.966 8.446 12.598 0.6074 0.8227 -0.5282 14669TIP3 H1 581 9.932 8.533 12.618 0.7719 0.3777 2.1152 14669TIP3 H2 582 10.020 8.458 12.520 0.0870 2.9289 -0.6249 14670TIP3 OH2 583 10.637 11.657 1.762 0.4751 0.1442 -0.3114 14670TIP3 H1 584 10.724 11.693 1.745 0.3465 0.2838 -0.6812 14670TIP3 H2 585 10.620 11.598 1.689 -0.2452 1.0432 -0.8885 14671TIP3 OH2 586 3.929 0.289 1.884 -0.4297 0.0692 0.4578 14671TIP3 H1 587 3.840 0.300 1.918 -0.2991 0.6547 0.6215 14671TIP3 H2 588 3.942 0.364 1.827 0.5036 0.8171 1.6299 14672TIP3 OH2 589 2.069 1.107 2.366 0.0397 -0.3828 0.0434 14672TIP3 H1 590 2.026 1.045 2.425 1.0918 -0.0959 1.1279 14672TIP3 H2 591 2.148 1.134 2.412 0.1073 1.0164 -0.8488 14673TIP3 OH2 592 7.270 0.813 9.938 -0.4099 0.2882 -0.0438 14673TIP3 H1 593 7.244 0.889 9.887 0.4772 1.6579 1.4686 14673TIP3 H2 594 7.213 0.742 9.906 -0.2195 1.1679 -2.5428 14674TIP3 OH2 595 4.185 4.130 4.698 0.1431 0.4181 -0.8619 14674TIP3 H1 596 4.198 4.194 4.768 -1.8539 -0.0684 0.0330 14674TIP3 H2 597 4.267 4.130 4.650 0.8478 2.2824 0.2376 14675TIP3 OH2 598 2.590 3.275 11.790 0.4148 -0.2795 -0.0112 14675TIP3 H1 599 2.512 3.265 11.844 1.0821 -0.9768 0.8459 14675TIP3 H2 600 2.641 3.344 11.833 -0.7138 1.7989 -1.7977 14676TIP3 OH2 601 8.955 0.169 11.897 -0.2220 0.3991 -0.1213 14676TIP3 H1 602 9.001 0.112 11.836 -0.4189 0.3035 -0.1831 14676TIP3 H2 603 8.863 0.161 11.871 -0.3937 -0.1809 0.6183 14677TIP3 OH2 604 4.826 1.889 2.086 0.2473 -0.3982 -0.2379 14677TIP3 H1 605 4.834 1.795 2.072 -3.0250 -0.8914 0.4319 14677TIP3 H2 606 4.841 1.928 2.000 -0.3983 -1.7109 -0.9672 14678TIP3 OH2 607 2.440 2.578 0.874 -0.2061 0.6070 -0.3680 14678TIP3 H1 608 2.444 2.487 0.845 -0.0012 0.2668 0.6761 14678TIP3 H2 609 2.467 2.629 0.797 -1.1702 -0.1448 -1.2352 14679TIP3 OH2 610 2.939 11.366 10.435 0.0044 0.2032 -0.3031 14679TIP3 H1 611 2.936 11.342 10.528 -0.8309 -0.0500 -0.3883 14679TIP3 H2 612 2.940 11.461 10.435 3.2297 0.2832 0.0374 14680TIP3 OH2 613 9.309 10.997 8.149 -0.2767 -0.8465 0.2836 14680TIP3 H1 614 9.337 11.086 8.168 1.3665 -1.1655 -0.4487 14680TIP3 H2 615 9.280 11.000 8.058 -1.4995 -0.8100 0.6462 14681TIP3 OH2 616 8.160 4.672 2.847 -0.1562 -0.1500 -0.4002 14681TIP3 H1 617 8.071 4.682 2.814 -1.3010 -1.0684 2.1513 14681TIP3 H2 618 8.184 4.760 2.878 -0.5175 -0.0763 -0.3229 14682TIP3 OH2 619 3.501 1.099 11.199 -0.2197 0.1772 0.0197 14682TIP3 H1 620 3.454 1.182 11.203 -1.2529 -0.3851 -0.2164 14682TIP3 H2 621 3.447 1.043 11.144 0.9599 -0.3560 -0.6520 14683TIP3 OH2 622 7.546 9.858 12.279 -0.0333 -0.4961 0.2427 14683TIP3 H1 623 7.616 9.819 12.332 0.1681 -1.0127 -0.4018 14683TIP3 H2 624 7.482 9.788 12.268 -0.5144 -0.1155 0.5677 14684TIP3 OH2 625 5.544 3.839 10.753 -0.0761 0.0179 -0.4684 14684TIP3 H1 626 5.553 3.862 10.660 -0.0398 0.5183 -0.3463 14684TIP3 H2 627 5.623 3.787 10.772 -1.5456 -2.7786 -1.4711 14685TIP3 OH2 628 5.603 10.308 10.244 0.4603 0.7687 -0.4085 14685TIP3 H1 629 5.630 10.393 10.279 0.2629 0.2129 1.2141 14685TIP3 H2 630 5.564 10.327 10.159 1.9012 2.1008 -0.8152 14686TIP3 OH2 631 2.833 3.789 12.712 0.9351 -0.0070 -0.3590 14686TIP3 H1 632 2.915 3.833 12.734 0.9895 0.5513 -1.5624 14686TIP3 H2 633 2.835 3.782 12.616 0.5974 -2.0091 -0.2507 14687TIP3 OH2 634 9.937 1.682 3.639 -0.2932 0.1598 0.4904 14687TIP3 H1 635 9.933 1.773 3.670 -2.1159 0.5248 -0.6443 14687TIP3 H2 636 9.889 1.683 3.556 2.1848 -1.2652 -1.0974 14688TIP3 OH2 637 11.426 3.378 9.255 0.0800 -0.1619 0.2263 14688TIP3 H1 638 11.405 3.317 9.326 -1.9150 0.1389 -0.0423 14688TIP3 H2 639 11.440 3.462 9.300 -2.5519 0.3529 0.2648 14689TIP3 OH2 640 6.966 5.354 1.218 -0.3779 -0.2749 0.1462 14689TIP3 H1 641 7.037 5.307 1.174 -0.8090 -0.5738 -0.2410 14689TIP3 H2 642 7.010 5.415 1.277 0.2002 -0.2882 -0.2665 14690TIP3 OH2 643 3.419 1.082 12.937 0.0629 0.0736 -0.4298 14690TIP3 H1 644 3.405 0.993 12.906 0.3954 -0.4625 0.8838 14690TIP3 H2 645 3.373 1.137 12.874 -0.8633 -1.0850 -0.8098 14691TIP3 OH2 646 10.412 2.741 0.669 -0.1695 -0.1681 0.5431 14691TIP3 H1 647 10.474 2.809 0.643 -0.2272 -0.4904 -0.4721 14691TIP3 H2 648 10.466 2.672 0.708 0.2202 -0.7721 -1.0027 14692TIP3 OH2 649 2.532 10.023 3.208 0.3179 -0.2180 0.8020 14692TIP3 H1 650 2.594 9.980 3.149 0.3665 -0.4607 1.0292 14692TIP3 H2 651 2.481 10.080 3.151 -1.1833 -2.1448 0.1349 14693TIP3 OH2 652 9.354 6.288 11.912 0.3021 -0.6224 -0.3157 14693TIP3 H1 653 9.302 6.349 11.861 0.8791 0.4559 0.3515 14693TIP3 H2 654 9.403 6.343 11.973 2.7639 -1.4750 -1.3585 14694TIP3 OH2 655 10.100 6.313 12.168 0.8468 0.6485 -0.1585 14694TIP3 H1 656 10.179 6.271 12.201 -0.1130 0.2150 1.7107 14694TIP3 H2 657 10.044 6.324 12.245 -1.3042 0.1080 -1.5467 14695TIP3 OH2 658 4.573 1.910 2.815 0.1868 -0.2063 -0.3650 14695TIP3 H1 659 4.517 1.977 2.855 0.7161 -1.1985 2.2464 14695TIP3 H2 660 4.653 1.957 2.793 -0.4047 0.5382 -0.9698 14696TIP3 OH2 661 4.256 5.522 4.407 -0.0304 0.9134 -0.2379 14696TIP3 H1 662 4.218 5.495 4.491 1.2578 2.0051 0.7419 14696TIP3 H2 663 4.304 5.445 4.377 -1.2613 0.2018 -0.4858 14697TIP3 OH2 664 5.380 9.445 1.257 0.0037 -0.2235 -0.2053 14697TIP3 H1 665 5.367 9.405 1.172 -2.0416 -1.5802 0.6577 14697TIP3 H2 666 5.377 9.539 1.240 1.2202 -0.4350 -1.7906 14698TIP3 OH2 667 7.802 0.493 4.004 0.2460 0.4959 0.6312 14698TIP3 H1 668 7.853 0.525 4.078 1.4056 0.0485 0.0609 14698TIP3 H2 669 7.837 0.540 3.928 -0.0060 0.0009 0.1940 14699TIP3 OH2 670 2.296 6.827 8.832 -0.2753 0.5454 0.0126 14699TIP3 H1 671 2.268 6.746 8.874 -1.6095 1.2877 0.6337 14699TIP3 H2 672 2.361 6.800 8.767 -0.9711 -1.0581 -0.0531 14700TIP3 OH2 673 5.533 4.751 4.303 0.3525 0.5845 0.0388 14700TIP3 H1 674 5.440 4.764 4.288 0.6516 2.3193 -0.5761 14700TIP3 H2 675 5.570 4.741 4.215 0.8725 0.9622 0.2088 14701TIP3 OH2 676 4.887 2.073 11.807 -0.1337 -0.3228 0.1491 14701TIP3 H1 677 4.823 2.111 11.747 -0.3676 0.1499 0.6950 14701TIP3 H2 678 4.966 2.060 11.753 -0.0572 0.9063 -0.0483 14702TIP3 OH2 679 0.144 7.909 8.750 0.1359 -0.1195 -0.4160 14702TIP3 H1 680 0.112 7.845 8.812 0.3573 -0.2496 -0.4374 14702TIP3 H2 681 0.177 7.981 8.804 0.4408 -0.2859 -0.3809 14703TIP3 OH2 682 10.980 9.095 0.204 -0.0719 -0.5979 0.0927 14703TIP3 H1 683 11.031 9.078 0.284 0.1368 -1.8242 -0.2742 14703TIP3 H2 684 10.998 9.186 0.183 -0.0279 -0.2823 1.3690 14704TIP3 OH2 685 1.797 6.916 11.561 -0.1438 0.1607 0.4075 14704TIP3 H1 686 1.759 6.901 11.648 0.2622 0.3890 0.6317 14704TIP3 H2 687 1.882 6.871 11.565 0.6390 1.6304 0.7314 14705TIP3 OH2 688 8.017 8.494 0.799 -0.2470 0.6249 0.1194 14705TIP3 H1 689 7.974 8.528 0.877 -0.5691 0.8966 -0.1758 14705TIP3 H2 690 8.082 8.561 0.777 0.6251 0.0262 0.8035 14706TIP3 OH2 691 3.939 0.552 1.835 0.0194 0.2916 0.8940 14706TIP3 H1 692 4.005 0.621 1.842 0.8837 -0.5742 1.4746 14706TIP3 H2 693 3.872 0.576 1.900 0.8557 0.0227 1.8855 14707TIP3 OH2 694 9.686 8.362 8.353 -0.2643 0.4120 0.3497 14707TIP3 H1 695 9.630 8.440 8.366 -2.5383 -0.9534 -0.5922 14707TIP3 H2 696 9.666 8.333 8.264 -0.2588 -1.8089 1.0217 14708TIP3 OH2 697 11.689 1.564 3.555 0.2192 -0.8345 0.1755 14708TIP3 H1 698 11.723 1.648 3.525 0.8079 -0.6251 1.3643 14708TIP3 H2 699 11.736 1.547 3.637 0.5937 -2.6433 -0.3852 14709TIP3 OH2 700 3.702 2.068 9.457 0.2395 -0.5847 0.8144 14709TIP3 H1 701 3.782 2.026 9.426 0.8786 1.6689 -0.8711 14709TIP3 H2 702 3.641 1.996 9.475 2.5286 -2.3601 1.9644 14710TIP3 OH2 703 10.436 7.706 1.770 -0.3120 -0.3313 -0.2573 14710TIP3 H1 704 10.411 7.643 1.702 -0.5691 0.3095 -0.7722 14710TIP3 H2 705 10.357 7.714 1.824 -0.5424 0.1226 -0.6511 14711TIP3 OH2 706 6.835 8.589 10.986 -0.4239 -0.0500 -0.5078 14711TIP3 H1 707 6.773 8.626 11.048 0.6177 1.6838 -0.4476 14711TIP3 H2 708 6.830 8.494 11.000 -1.1635 0.2257 1.2781 14712TIP3 OH2 709 11.416 11.544 7.575 0.3744 0.0410 0.1576 14712TIP3 H1 710 11.402 11.633 7.542 2.4212 -0.0752 -1.2652 14712TIP3 H2 711 11.475 11.555 7.649 -0.5189 -0.0543 0.8978 14713TIP3 OH2 712 6.090 2.317 11.046 -0.1434 -0.1141 -0.7355 14713TIP3 H1 713 6.011 2.297 10.995 0.0475 -3.0894 -0.0853 14713TIP3 H2 714 6.061 2.376 11.115 -1.5874 -0.4060 -1.0714 14714TIP3 OH2 715 1.496 7.862 0.161 -0.7773 0.9806 0.1435 14714TIP3 H1 716 1.543 7.807 0.224 1.0907 2.0432 -0.2415 14714TIP3 H2 717 1.430 7.804 0.123 1.7423 -1.3665 -0.9757 14715TIP3 OH2 718 2.666 4.635 9.128 0.3668 -0.0022 -0.1829 14715TIP3 H1 719 2.615 4.676 9.058 -0.0392 0.4096 0.3511 14715TIP3 H2 720 2.703 4.556 9.087 -0.4028 -0.1182 -0.6766 14716TIP3 OH2 721 7.768 3.115 4.879 -0.0410 -0.3201 -0.2218 14716TIP3 H1 722 7.763 3.103 4.974 1.2052 1.0474 0.0628 14716TIP3 H2 723 7.679 3.102 4.848 -1.2481 2.6182 1.6140 14717TIP3 OH2 724 5.267 1.097 9.815 -0.2794 0.1656 0.7912 14717TIP3 H1 725 5.323 1.150 9.871 -0.9303 -0.5870 2.2055 14717TIP3 H2 726 5.282 1.007 9.845 0.2079 -0.3945 -1.0162 14718TIP3 OH2 727 8.642 4.340 13.032 0.4809 -0.4655 -0.3708 14718TIP3 H1 728 8.658 4.395 12.955 0.1127 -0.6811 -0.6099 14718TIP3 H2 729 8.617 4.255 12.995 -1.0770 -0.1791 -0.0404 14719TIP3 OH2 730 6.033 11.492 8.526 -0.5139 0.0734 0.3696 14719TIP3 H1 731 5.995 11.515 8.611 -1.8274 1.3264 -0.5036 14719TIP3 H2 732 6.059 11.575 8.488 -0.7215 -0.3791 -0.8017 14720TIP3 OH2 733 8.685 4.910 3.832 0.7038 -0.2592 -1.0759 14720TIP3 H1 734 8.639 4.911 3.916 1.2513 -1.0702 -0.7557 14720TIP3 H2 735 8.777 4.921 3.855 0.9672 -1.4441 -1.4745 14721TIP3 OH2 736 11.166 8.492 9.114 0.2899 -0.3656 -0.0287 14721TIP3 H1 737 11.203 8.540 9.189 0.8353 0.5661 -0.8684 14721TIP3 H2 738 11.074 8.517 9.113 0.8717 2.0072 -1.3890 14722TIP3 OH2 739 3.673 1.743 4.753 -0.0277 0.3212 -0.4554 14722TIP3 H1 740 3.593 1.721 4.707 -1.7524 2.3314 1.3457 14722TIP3 H2 741 3.711 1.815 4.703 0.6248 -0.5549 -1.2447 14723TIP3 OH2 742 4.104 7.694 9.593 0.3750 -0.0967 -0.4009 14723TIP3 H1 743 4.145 7.622 9.546 0.0669 -0.6696 0.1873 14723TIP3 H2 744 4.112 7.670 9.686 -0.8777 -0.0287 -0.2472 14724TIP3 OH2 745 7.442 4.048 8.718 -0.1667 0.5435 -0.2661 14724TIP3 H1 746 7.354 4.062 8.684 -0.5434 -0.4764 0.2698 14724TIP3 H2 747 7.430 4.005 8.802 0.6498 4.4834 2.1557 14725TIP3 OH2 748 10.671 11.532 2.852 -0.6971 0.2330 0.2184 14725TIP3 H1 749 10.727 11.459 2.878 -1.1335 0.6250 2.4697 14725TIP3 H2 750 10.719 11.611 2.878 -2.2204 0.5706 2.3130 14726TIP3 OH2 751 5.866 10.156 9.681 -0.3714 -0.4371 -0.5786 14726TIP3 H1 752 5.794 10.176 9.741 1.1380 -1.0564 1.5806 14726TIP3 H2 753 5.864 10.061 9.672 1.1603 -0.6761 0.9612 14727TIP3 OH2 754 11.411 0.669 3.555 0.1440 0.6478 -0.5928 14727TIP3 H1 755 11.335 0.630 3.599 1.6092 -0.9684 0.6762 14727TIP3 H2 756 11.411 0.760 3.584 -0.8132 0.4430 0.1060 14728TIP3 OH2 757 7.492 8.689 2.845 0.5124 -0.2286 -0.2991 14728TIP3 H1 758 7.494 8.774 2.888 -0.0129 -0.3965 0.0645 14728TIP3 H2 759 7.499 8.709 2.752 -0.1442 0.2441 -0.2468 14729TIP3 OH2 760 0.401 4.524 8.036 0.3019 0.3784 -0.7552 14729TIP3 H1 761 0.398 4.567 7.950 1.9266 1.5369 -0.2882 14729TIP3 H2 762 0.370 4.591 8.097 1.0920 0.2650 -0.2210 14730TIP3 OH2 763 5.288 10.646 10.559 -0.4684 -0.0099 -0.7807 14730TIP3 H1 764 5.254 10.731 10.585 -1.1253 -0.9729 1.7322 14730TIP3 H2 765 5.372 10.665 10.518 0.1636 1.7646 1.1813 14731TIP3 OH2 766 1.413 1.269 10.835 -0.4375 0.1434 -0.3374 14731TIP3 H1 767 1.477 1.338 10.852 -0.5579 0.6032 -1.5898 14731TIP3 H2 768 1.416 1.213 10.912 0.2151 1.1258 0.3730 14732TIP3 OH2 769 8.898 7.805 12.125 0.4182 -0.2196 -0.0371 14732TIP3 H1 770 8.991 7.820 12.108 1.1434 -2.9770 0.9007 14732TIP3 H2 771 8.893 7.790 12.220 -0.7412 -1.2679 -0.2326 14733TIP3 OH2 772 4.396 8.301 1.545 0.2727 -0.5298 -0.6687 14733TIP3 H1 773 4.385 8.288 1.639 -2.5390 -1.8600 -1.0911 14733TIP3 H2 774 4.472 8.247 1.522 1.3133 0.2036 0.8323 14734TIP3 OH2 775 0.760 0.421 12.904 -0.2031 0.0927 -0.2734 14734TIP3 H1 776 0.819 0.449 12.835 2.0088 -0.8924 1.0943 14734TIP3 H2 777 0.803 0.345 12.943 -0.7286 1.2348 2.8644 14735TIP3 OH2 778 11.600 9.797 9.939 0.8570 0.0167 -0.6624 14735TIP3 H1 779 11.577 9.738 9.866 1.4628 0.0138 -0.8588 14735TIP3 H2 780 11.527 9.858 9.944 1.1259 0.4540 -1.7369 14736TIP3 OH2 781 5.561 5.131 3.280 -0.1421 -0.3137 -0.1261 14736TIP3 H1 782 5.587 5.157 3.192 -0.4325 -1.9788 -0.7428 14736TIP3 H2 783 5.619 5.057 3.301 -0.0267 0.1077 1.1175 14737TIP3 OH2 784 10.601 3.757 0.213 0.4154 0.2628 -0.0927 14737TIP3 H1 785 10.511 3.730 0.232 1.0340 -1.7188 0.2088 14737TIP3 H2 786 10.638 3.779 0.298 0.6330 -0.3347 -0.0267 14738TIP3 OH2 787 1.770 6.002 1.378 0.5260 0.0799 -0.2824 14738TIP3 H1 788 1.746 5.936 1.444 -1.1946 0.7778 -0.1459 14738TIP3 H2 789 1.708 5.987 1.306 2.5113 -0.8076 -1.8970 14739TIP3 OH2 790 3.494 5.487 1.226 0.1922 0.5756 0.2716 14739TIP3 H1 791 3.462 5.487 1.316 -0.1111 -0.2294 0.1733 14739TIP3 H2 792 3.550 5.410 1.220 -1.4953 -0.6583 -0.7887 14740TIP3 OH2 793 9.264 5.040 11.852 -0.2968 0.5881 -0.3812 14740TIP3 H1 794 9.354 5.072 11.855 0.4039 -1.3212 0.6553 14740TIP3 H2 795 9.238 5.049 11.760 0.6834 1.8008 -0.5643 14741TIP3 OH2 796 5.509 11.480 11.119 -0.7397 -0.5349 0.4131 14741TIP3 H1 797 5.440 11.466 11.055 -0.0431 0.1870 -0.5359 14741TIP3 H2 798 5.463 11.498 11.201 -1.7400 1.6667 -0.5567 14742TIP3 OH2 799 11.144 11.461 10.940 0.4835 0.0383 0.3261 14742TIP3 H1 800 11.150 11.544 10.893 0.4232 0.5653 1.2201 14742TIP3 H2 801 11.226 11.455 10.988 0.8231 -0.8073 -0.3331 14743TIP3 OH2 802 3.902 5.811 2.330 -0.6515 -0.4433 -0.0756 14743TIP3 H1 803 3.912 5.853 2.416 0.0065 0.2207 -0.4640 14743TIP3 H2 804 3.867 5.724 2.350 1.0959 -0.9522 1.0132 14744TIP3 OH2 805 4.860 8.460 0.250 0.2523 -0.1413 -0.5372 14744TIP3 H1 806 4.937 8.495 0.296 1.0652 -1.8044 -0.5690 14744TIP3 H2 807 4.824 8.396 0.311 -1.9099 1.5024 0.0220 14745TIP3 OH2 808 2.215 6.236 0.622 0.1888 -0.0156 0.1949 14745TIP3 H1 809 2.196 6.311 0.679 -0.2396 0.3035 -0.3525 14745TIP3 H2 810 2.132 6.188 0.618 0.4821 -0.5619 0.5985 14746TIP3 OH2 811 4.709 3.912 9.683 0.6292 0.4368 0.2161 14746TIP3 H1 812 4.776 3.887 9.748 -1.6731 1.1059 3.0515 14746TIP3 H2 813 4.704 4.007 9.689 1.6125 0.7228 -2.3991 14747TIP3 OH2 814 6.664 4.578 10.161 0.5141 0.1616 0.0376 14747TIP3 H1 815 6.616 4.496 10.170 0.1594 0.4806 1.2883 14747TIP3 H2 816 6.756 4.553 10.173 0.4946 -0.1770 -0.4862 14748TIP3 OH2 817 9.641 4.605 9.538 0.4604 0.0826 0.6292 14748TIP3 H1 818 9.626 4.545 9.611 -0.2565 -0.5746 -0.0282 14748TIP3 H2 819 9.735 4.621 9.539 0.5525 -0.4431 1.2914 14749TIP3 OH2 820 0.115 6.729 12.074 0.3363 -0.1369 0.1424 14749TIP3 H1 821 0.071 6.793 12.018 0.7200 2.1305 2.2514 14749TIP3 H2 822 0.044 6.677 12.112 -0.1382 0.3193 -0.1164 14750TIP3 OH2 823 7.897 10.876 0.145 -0.2625 -0.3455 -0.2853 14750TIP3 H1 824 7.890 10.915 0.233 -0.3398 0.5435 -0.6751 14750TIP3 H2 825 7.808 10.848 0.124 -0.3485 -0.0796 -0.2864 14751TIP3 OH2 826 1.716 0.271 0.411 0.2458 -0.1330 -0.1461 14751TIP3 H1 827 1.665 0.267 0.330 -0.8564 0.6428 0.4910 14751TIP3 H2 828 1.651 0.280 0.480 1.0655 -2.4906 1.0125 14752TIP3 OH2 829 5.796 9.234 0.667 -0.0558 -0.3447 -0.3609 14752TIP3 H1 830 5.887 9.251 0.643 0.4131 -1.6244 0.3874 14752TIP3 H2 831 5.765 9.171 0.602 -0.2344 -0.2878 -0.3302 14753TIP3 OH2 832 3.444 6.855 0.830 -0.0831 0.3090 -0.1994 14753TIP3 H1 833 3.528 6.816 0.852 -0.1767 0.7839 1.0721 14753TIP3 H2 834 3.396 6.786 0.785 1.0326 0.0836 -1.1155 14754TIP3 OH2 835 2.012 0.314 3.310 0.2224 -0.0047 0.0430 14754TIP3 H1 836 1.962 0.395 3.321 1.2424 0.5316 0.9861 14754TIP3 H2 837 1.949 0.251 3.274 -0.3375 1.4859 -1.7750 14755TIP3 OH2 838 2.822 8.190 12.088 -0.4511 0.3189 -0.0881 14755TIP3 H1 839 2.832 8.106 12.132 -1.4938 0.4520 0.4341 14755TIP3 H2 840 2.906 8.204 12.043 -0.7760 -1.6998 -1.4422 14756TIP3 OH2 841 3.925 11.326 10.179 0.0705 -0.0826 0.2723 14756TIP3 H1 842 3.879 11.406 10.155 -0.2309 -0.1652 0.5703 14756TIP3 H2 843 3.927 11.326 10.275 -2.3118 -1.7543 0.3960 14757TIP3 OH2 844 7.284 10.876 12.736 -0.1764 -0.3581 -0.4119 14757TIP3 H1 845 7.233 10.823 12.674 -0.6694 -0.0360 -0.2883 14757TIP3 H2 846 7.218 10.922 12.788 0.1715 2.5235 -2.3241 14758TIP3 OH2 847 2.086 11.330 8.626 0.1191 0.6736 0.0733 14758TIP3 H1 848 1.999 11.308 8.660 0.9576 0.7471 2.4518 14758TIP3 H2 849 2.069 11.372 8.542 -2.0582 -0.3950 -0.0807 14759TIP3 OH2 850 10.880 11.185 3.946 -0.3729 -0.4786 -1.0535 14759TIP3 H1 851 10.845 11.097 3.937 -1.2154 -0.1750 -0.8844 14759TIP3 H2 852 10.952 11.176 4.008 -0.8204 -0.9617 -0.5846 14760TIP3 OH2 853 0.422 3.156 12.461 -0.4627 0.3513 0.7232 14760TIP3 H1 854 0.333 3.121 12.452 0.3108 -1.9259 1.1939 14760TIP3 H2 855 0.476 3.095 12.411 1.1293 0.2307 2.4854 14761TIP3 OH2 856 4.061 0.857 9.575 -0.1245 0.3599 -0.3460 14761TIP3 H1 857 4.001 0.913 9.624 -1.8600 -0.6497 -1.2297 14761TIP3 H2 858 4.078 0.783 9.633 -1.4935 -0.4120 -0.8873 14762TIP3 OH2 859 8.384 2.983 3.102 -0.0539 -0.6143 -0.0797 14762TIP3 H1 860 8.307 3.028 3.066 1.4664 -0.2901 -3.2284 14762TIP3 H2 861 8.358 2.890 3.103 -0.1438 -0.6672 -2.3323 14763TIP3 OH2 862 10.150 5.142 10.052 -0.0184 0.3436 -0.2529 14763TIP3 H1 863 10.196 5.068 10.014 -1.8640 -0.0841 -1.7898 14763TIP3 H2 864 10.143 5.121 10.145 -3.1078 -3.0128 -1.0247 14764TIP3 OH2 865 6.138 11.190 1.956 -0.3139 0.5854 -0.2878 14764TIP3 H1 866 6.190 11.185 1.876 -0.1151 -1.6734 -0.0842 14764TIP3 H2 867 6.048 11.186 1.926 -0.2402 -0.2184 -0.4351 14765TIP3 OH2 868 10.821 11.249 8.814 0.5575 0.4298 -0.0212 14765TIP3 H1 869 10.768 11.290 8.745 -1.2576 -1.4014 0.1893 14765TIP3 H2 870 10.872 11.182 8.768 -0.0491 -0.2474 0.2793 14766TIP3 OH2 871 6.503 6.889 11.191 0.0870 0.3556 0.0131 14766TIP3 H1 872 6.460 6.921 11.270 1.5140 -0.5619 1.2169 14766TIP3 H2 873 6.568 6.956 11.170 -0.5726 0.8048 -0.6684 14767TIP3 OH2 874 3.175 5.329 9.217 0.0941 -0.2774 0.1133 14767TIP3 H1 875 3.125 5.248 9.232 0.8220 -0.7044 0.2674 14767TIP3 H2 876 3.185 5.334 9.122 -0.5153 -0.0158 0.0576 14768TIP3 OH2 877 6.879 10.426 2.012 -0.1328 -0.2968 -0.1447 14768TIP3 H1 878 6.809 10.421 1.947 0.4990 -0.5665 -0.8229 14768TIP3 H2 879 6.941 10.490 1.977 -0.0893 0.0275 0.5013 14769TIP3 OH2 880 2.851 5.779 11.902 -0.5042 -0.0881 0.8297 14769TIP3 H1 881 2.880 5.834 11.829 -3.4969 -0.4677 -0.7740 14769TIP3 H2 882 2.870 5.832 11.980 0.1828 1.5604 -0.3863 14770TIP3 OH2 883 4.670 7.050 10.707 -0.5482 -0.1065 0.3673 14770TIP3 H1 884 4.756 7.011 10.691 -1.2109 -1.4769 0.0598 14770TIP3 H2 885 4.608 6.978 10.697 -1.7366 0.8373 0.6902 14771TIP3 OH2 886 8.600 3.399 12.816 -0.1293 0.0112 -0.1131 14771TIP3 H1 887 8.565 3.473 12.766 0.6105 -0.0072 -0.6685 14771TIP3 H2 888 8.597 3.429 12.907 -0.1640 0.6018 -0.3017 14772TIP3 OH2 889 1.732 6.551 1.649 -0.1539 0.0223 -0.2398 14772TIP3 H1 890 1.703 6.560 1.559 -0.5394 1.3572 -0.0102 14772TIP3 H2 891 1.665 6.597 1.700 0.8888 0.6846 0.5690 14773TIP3 OH2 892 0.439 3.124 3.324 -0.0000 -0.4686 0.1058 14773TIP3 H1 893 0.475 3.151 3.409 0.3143 0.8677 -0.4189 14773TIP3 H2 894 0.514 3.124 3.265 -0.6796 1.9115 -0.8956 14774TIP3 OH2 895 0.926 11.226 2.865 0.7103 0.2342 -0.2340 14774TIP3 H1 896 0.879 11.245 2.784 0.0286 1.1456 0.3588 14774TIP3 H2 897 0.899 11.137 2.888 -1.1362 0.8938 0.3340 14775TIP3 OH2 898 3.775 6.536 11.802 -0.2395 0.1662 -0.2158 14775TIP3 H1 899 3.834 6.606 11.832 -1.1226 1.0642 -0.5070 14775TIP3 H2 900 3.795 6.528 11.709 -0.8237 0.7404 -0.3991 14776TIP3 OH2 901 0.306 0.450 9.351 0.1237 0.3217 -0.2456 14776TIP3 H1 902 0.260 0.511 9.293 -1.7423 0.4130 1.2446 14776TIP3 H2 903 0.315 0.497 9.434 -1.4260 -1.3827 0.9659 14777TIP3 OH2 904 6.503 8.707 3.748 0.5029 -0.5107 0.1800 14777TIP3 H1 905 6.469 8.739 3.665 0.8681 0.5161 0.4026 14777TIP3 H2 906 6.479 8.615 3.751 0.9161 -0.6918 -1.2856 14778TIP3 OH2 907 10.313 3.616 1.295 0.2744 0.5600 -0.4428 14778TIP3 H1 908 10.237 3.581 1.343 0.0755 1.2774 -0.2184 14778TIP3 H2 909 10.296 3.592 1.204 -1.5205 2.8168 -0.8083 14779TIP3 OH2 910 8.435 11.772 10.958 0.0484 -0.4196 0.2759 14779TIP3 H1 911 8.403 11.795 10.871 -0.4248 -1.6694 0.0922 14779TIP3 H2 912 8.492 11.697 10.943 -1.1798 -1.5856 1.1668 14780TIP3 OH2 913 9.374 7.321 10.922 -0.7848 -0.2706 -0.2006 14780TIP3 H1 914 9.314 7.341 10.994 1.2900 1.5856 1.1653 14780TIP3 H2 915 9.442 7.267 10.962 1.0502 1.7821 -0.3263 14781TIP3 OH2 916 11.260 5.707 1.808 -0.5720 0.1563 -0.2355 14781TIP3 H1 917 11.196 5.776 1.791 1.2616 1.3426 -2.9524 14781TIP3 H2 918 11.330 5.750 1.856 -1.0751 -0.7950 1.4438 14782TIP3 OH2 919 10.247 4.021 10.484 -0.3331 -0.4622 -0.8813 14782TIP3 H1 920 10.325 3.968 10.466 1.5709 1.7300 0.3861 14782TIP3 H2 921 10.222 4.056 10.398 2.1880 1.4549 -0.9337 14783TIP3 OH2 922 10.991 3.550 2.729 0.0567 0.0146 0.0088 14783TIP3 H1 923 11.035 3.620 2.681 -1.0938 1.3620 0.8513 14783TIP3 H2 924 11.063 3.494 2.761 1.0512 1.2747 0.0496 14784TIP3 OH2 925 5.228 8.215 0.955 -0.0027 -0.1674 -0.3076 14784TIP3 H1 926 5.240 8.212 0.860 -1.2376 0.7373 -0.5008 14784TIP3 H2 927 5.243 8.124 0.983 1.0355 -0.3177 -1.2591 14785TIP3 OH2 928 1.707 9.439 0.383 -0.2933 -0.4956 0.7323 14785TIP3 H1 929 1.784 9.430 0.439 0.1710 0.5641 0.3060 14785TIP3 H2 930 1.709 9.531 0.356 -1.7708 -0.4342 0.7900 14786TIP3 OH2 931 4.009 1.351 9.772 -0.1787 0.0617 -0.2860 14786TIP3 H1 932 3.957 1.322 9.697 -1.8066 -0.2345 0.9074 14786TIP3 H2 933 4.050 1.432 9.743 -2.2828 0.9657 -0.9100 14787TIP3 OH2 934 0.607 6.002 12.798 0.3307 -0.3694 0.1118 14787TIP3 H1 935 0.530 6.044 12.837 -0.3641 -0.6626 -0.8832 14787TIP3 H2 936 0.572 5.922 12.758 1.3674 -1.1106 0.6625 14788TIP3 OH2 937 1.180 0.054 1.889 0.2299 -0.2181 -0.2257 14788TIP3 H1 938 1.273 0.034 1.883 0.2928 -0.3518 0.8929 14788TIP3 H2 939 1.174 0.148 1.870 0.7522 0.0502 0.8622 14789TIP3 OH2 940 3.339 3.456 4.716 -0.2165 0.3972 -0.3929 14789TIP3 H1 941 3.302 3.399 4.648 -0.5446 -0.4294 0.4559 14789TIP3 H2 942 3.276 3.528 4.723 -0.4568 0.2094 -0.5898 14790TIP3 OH2 943 7.559 8.271 0.425 -0.0806 0.2879 -0.6461 14790TIP3 H1 944 7.536 8.193 0.374 -1.2646 0.4901 -0.4436 14790TIP3 H2 945 7.596 8.236 0.506 -0.2565 -0.0675 -0.7160 14791TIP3 OH2 946 6.230 0.539 9.160 -0.6915 -0.4937 -0.4595 14791TIP3 H1 947 6.285 0.541 9.081 1.8618 0.3481 1.2053 14791TIP3 H2 948 6.244 0.452 9.197 -0.0701 -0.1235 0.2038 14792TIP3 OH2 949 11.813 9.923 11.375 -0.2156 0.4003 -0.3621 14792TIP3 H1 950 11.837 9.959 11.460 -0.3558 -0.7074 0.1719 14792TIP3 H2 951 11.759 9.990 11.334 -0.7573 0.6521 0.7363 14793TIP3 OH2 952 5.460 9.226 12.116 -0.3385 0.0450 -0.9989 14793TIP3 H1 953 5.504 9.164 12.058 -0.1391 0.6045 -1.4554 14793TIP3 H2 954 5.530 9.262 12.170 -0.7561 -1.7504 0.8174 14794TIP3 OH2 955 8.791 8.681 8.410 -0.3625 -0.5865 -0.2001 14794TIP3 H1 956 8.734 8.627 8.355 -1.2450 0.3066 -0.1872 14794TIP3 H2 957 8.765 8.659 8.500 0.0015 -0.8929 -0.1645 14795TIP3 OH2 958 11.302 4.035 1.162 0.5429 0.2514 0.7687 14795TIP3 H1 959 11.209 4.053 1.170 0.4292 -0.1556 0.4168 14795TIP3 H2 960 11.310 3.940 1.171 0.9018 0.2651 0.6430 14796TIP3 OH2 961 3.363 7.868 12.925 -0.0999 0.4265 0.1718 14796TIP3 H1 962 3.374 7.774 12.914 -1.0161 0.2537 0.6130 14796TIP3 H2 963 3.443 7.896 12.970 -0.0707 -0.2389 0.5532 14797TIP3 OH2 964 11.226 6.520 3.575 0.0631 0.0156 -0.3179 14797TIP3 H1 965 11.261 6.593 3.626 2.4808 -1.5296 0.4212 14797TIP3 H2 966 11.131 6.532 3.578 0.3363 2.9765 -0.0905 14798TIP3 OH2 967 8.062 5.065 11.482 0.1138 0.0580 0.0984 14798TIP3 H1 968 7.974 5.034 11.501 0.7906 -1.0852 1.5746 14798TIP3 H2 969 8.049 5.148 11.437 -1.7213 -0.8173 -1.0921 14799TIP3 OH2 970 1.950 6.209 2.458 -0.2837 -0.1724 -0.3251 14799TIP3 H1 971 1.994 6.194 2.375 2.6411 1.8421 0.6918 14799TIP3 H2 972 1.880 6.270 2.438 0.2917 0.1696 -1.3532 14800TIP3 OH2 973 10.024 10.405 4.210 0.5405 0.3208 -0.0909 14800TIP3 H1 974 9.992 10.340 4.273 1.3140 -0.5124 -0.5213 14800TIP3 H2 975 9.969 10.482 4.224 -0.3036 -0.3757 0.5438 14801TIP3 OH2 976 4.434 6.621 1.360 0.0452 -0.1610 0.0031 14801TIP3 H1 977 4.399 6.534 1.341 0.1268 -0.5977 1.6685 14801TIP3 H2 978 4.522 6.604 1.395 -0.4294 0.4418 1.5989 14802TIP3 OH2 979 10.461 0.130 11.945 0.2663 0.3171 0.1947 14802TIP3 H1 980 10.535 0.073 11.968 -0.1892 -0.4424 -0.1937 14802TIP3 H2 981 10.403 0.125 12.021 -1.1672 -2.0735 -0.9410 14803TIP3 OH2 982 8.970 7.783 8.158 -0.3036 0.1789 -0.0438 14803TIP3 H1 983 9.007 7.824 8.080 -0.4053 1.6484 0.6630 14803TIP3 H2 984 8.876 7.781 8.141 -0.1015 -3.4273 -1.7771 14804TIP3 OH2 985 6.501 8.008 3.017 0.4517 0.3955 -0.0132 14804TIP3 H1 986 6.523 8.098 3.040 -0.8085 0.4124 1.3405 14804TIP3 H2 987 6.430 8.016 2.954 -1.7075 0.4653 2.2487 14805TIP3 OH2 988 7.836 8.231 12.851 -0.3775 0.3685 0.8938 14805TIP3 H1 989 7.755 8.232 12.800 0.0052 0.1381 0.2681 14805TIP3 H2 990 7.836 8.313 12.899 -0.4220 0.9092 -0.0128 14806TIP3 OH2 991 4.522 2.433 13.034 0.1944 -0.1103 0.4065 14806TIP3 H1 992 4.524 2.347 13.077 0.1207 0.3837 1.4195 14806TIP3 H2 993 4.592 2.483 13.077 1.0451 -0.0413 -1.0085 14807TIP3 OH2 994 6.661 1.721 12.951 -0.0540 0.0410 0.9366 14807TIP3 H1 995 6.712 1.801 12.964 -1.9720 1.8950 -1.8136 14807TIP3 H2 996 6.587 1.730 13.011 -0.2357 0.3116 0.6746 14808TIP3 OH2 997 6.785 8.443 3.876 0.0363 0.2586 -0.3636 14808TIP3 H1 998 6.749 8.508 3.815 0.5310 1.3017 0.4354 14808TIP3 H2 999 6.756 8.359 3.840 -0.8463 0.9202 -1.2705 14809TIP3 OH2 1000 5.108 4.344 10.419 -0.2205 -0.8048 -0.6251 14809TIP3 H1 1001 5.182 4.368 10.475 -0.0481 -0.1014 -1.1495 14809TIP3 H2 1002 5.111 4.406 10.347 -1.0863 -1.0261 -0.8631 14810TIP3 OH2 1003 8.281 3.649 8.007 -0.1338 -0.2654 -0.3711 14810TIP3 H1 1004 8.368 3.682 7.985 0.5430 -1.2058 0.7390 14810TIP3 H2 1005 8.222 3.723 7.992 0.7676 0.2203 -1.6618 14811TIP3 OH2 1006 3.831 7.515 11.874 -0.2950 0.2081 0.3374 14811TIP3 H1 1007 3.868 7.553 11.954 0.2539 -2.1013 1.2822 14811TIP3 H2 1008 3.749 7.561 11.861 1.0279 2.7539 0.4489 14812TIP3 OH2 1009 0.156 5.483 8.969 0.7288 0.3056 -0.4767 14812TIP3 H1 1010 0.191 5.569 8.995 1.4536 -0.3464 0.8293 14812TIP3 H2 1011 0.216 5.420 9.009 -1.7400 -0.8790 1.6950 14813TIP3 OH2 1012 10.701 9.689 8.793 0.2546 0.1028 -0.2129 14813TIP3 H1 1013 10.688 9.768 8.740 -0.1388 0.4166 0.3419 14813TIP3 H2 1014 10.760 9.717 8.863 1.5207 -0.5393 -0.9874 14814TIP3 OH2 1015 4.004 10.818 1.909 0.4426 0.0307 0.1771 14814TIP3 H1 1016 3.976 10.894 1.960 -1.3188 0.4197 -1.2576 14814TIP3 H2 1017 3.956 10.744 1.946 -0.4706 0.2330 -0.5607 14815TIP3 OH2 1018 4.572 6.613 3.363 0.5915 -0.5441 0.1863 14815TIP3 H1 1019 4.522 6.615 3.282 0.6327 -1.4506 0.1220 14815TIP3 H2 1020 4.509 6.584 3.429 1.4093 -3.8400 -0.2690 14816TIP3 OH2 1021 4.712 2.864 0.713 -0.1203 -0.1292 0.0333 14816TIP3 H1 1022 4.641 2.909 0.759 -1.1143 0.2374 -1.7600 14816TIP3 H2 1023 4.788 2.920 0.726 -0.1956 -0.3515 1.6994 14817TIP3 OH2 1024 7.548 1.624 9.456 0.4448 0.3284 -0.7017 14817TIP3 H1 1025 7.597 1.601 9.535 0.2731 -0.8221 -0.9174 14817TIP3 H2 1026 7.604 1.688 9.412 0.7005 0.7264 0.1749 14818TIP3 OH2 1027 0.848 4.937 4.139 0.0535 -0.1412 0.0916 14818TIP3 H1 1028 0.884 4.966 4.056 0.2775 -1.2135 -0.2096 14818TIP3 H2 1029 0.765 4.895 4.115 -1.2469 1.9413 0.7266 14819TIP3 OH2 1030 7.859 6.951 4.052 0.9007 0.2252 -0.4106 14819TIP3 H1 1031 7.831 6.994 4.133 -0.6016 2.2149 -1.9085 14819TIP3 H2 1032 7.947 6.986 4.035 0.7666 0.6424 -0.2330 14820TIP3 OH2 1033 7.629 7.911 12.680 -0.3585 0.0651 -0.2505 14820TIP3 H1 1034 7.599 7.938 12.767 1.2245 2.5996 -0.3803 14820TIP3 H2 1035 7.698 7.847 12.697 -0.0673 0.5301 0.3738 14821TIP3 OH2 1036 8.106 10.781 9.204 -0.0281 0.6731 -0.2257 14821TIP3 H1 1037 8.018 10.747 9.215 -0.4693 1.9318 0.3470 14821TIP3 H2 1038 8.146 10.724 9.139 -0.5584 -1.2150 0.9969 14822TIP3 OH2 1039 2.806 9.406 0.462 -0.4093 -0.7749 0.7566 14822TIP3 H1 1040 2.871 9.471 0.437 -0.3800 -0.8853 0.5437 14822TIP3 H2 1041 2.816 9.336 0.398 -2.8130 0.5191 -1.2334 14823TIP3 OH2 1042 4.213 7.041 3.652 0.0549 -0.6495 -0.3517 14823TIP3 H1 1043 4.231 7.094 3.574 -3.0556 -0.6848 -1.1928 14823TIP3 H2 1044 4.118 7.032 3.654 -0.0130 -0.6766 3.4588 14824TIP3 OH2 1045 3.276 8.806 3.106 -0.3577 -0.2660 0.2419 14824TIP3 H1 1046 3.247 8.848 3.025 0.7592 -0.2558 -0.1750 14824TIP3 H2 1047 3.249 8.867 3.175 -3.0687 -1.1994 0.0922 14825TIP3 OH2 1048 4.384 10.685 9.832 0.5538 -0.3509 -0.5111 14825TIP3 H1 1049 4.321 10.620 9.861 -0.1927 0.6522 0.1842 14825TIP3 H2 1050 4.447 10.636 9.780 0.2741 -1.7031 0.3803 14826TIP3 OH2 1051 0.724 7.921 10.806 -0.0011 0.4355 0.3958 14826TIP3 H1 1052 0.661 7.872 10.860 1.5645 -0.5712 1.3890 14826TIP3 H2 1053 0.705 7.893 10.716 -0.4925 -0.4195 0.7526 14827TIP3 OH2 1054 5.344 7.378 10.655 -0.3962 -0.1197 -0.3875 14827TIP3 H1 1055 5.272 7.323 10.625 -1.1839 1.4722 -1.6042 14827TIP3 H2 1056 5.317 7.410 10.741 -1.5547 1.1029 -1.1741 14828TIP3 OH2 1057 2.146 3.339 4.669 0.2397 -0.2296 0.3499 14828TIP3 H1 1058 2.096 3.418 4.647 0.1462 -0.3388 0.1662 14828TIP3 H2 1059 2.110 3.272 4.611 -0.4149 -0.6638 1.2206 14829TIP3 OH2 1060 11.691 8.658 9.868 0.0279 0.5692 -0.1417 14829TIP3 H1 1061 11.691 8.649 9.964 -1.1481 -1.3860 -0.2632 14829TIP3 H2 1062 11.669 8.750 9.853 -1.8561 0.4495 1.4809 14830TIP3 OH2 1063 7.199 5.055 2.463 -0.1016 0.5463 0.5177 14830TIP3 H1 1064 7.224 5.098 2.544 0.8052 -0.5475 0.8433 14830TIP3 H2 1065 7.106 5.032 2.475 -0.2728 1.3553 0.7889 14831TIP3 OH2 1066 4.961 8.701 1.038 -0.6757 0.0560 -0.9657 14831TIP3 H1 1067 4.880 8.671 1.078 -0.5576 0.7156 -0.2058 14831TIP3 H2 1068 4.963 8.795 1.056 -0.5130 0.3333 -2.3548 14832TIP3 OH2 1069 11.247 0.796 0.334 0.1039 -0.4913 -0.1141 14832TIP3 H1 1070 11.284 0.860 0.395 -1.2658 0.8019 -0.5652 14832TIP3 H2 1071 11.303 0.800 0.257 0.2137 -0.0471 -0.0136 14833TIP3 OH2 1072 9.890 1.840 10.377 -0.0544 -0.3432 0.0986 14833TIP3 H1 1073 9.956 1.905 10.402 -0.0748 0.0506 -0.8106 14833TIP3 H2 1074 9.935 1.756 10.384 1.2583 0.0425 -2.5535 14834TIP3 OH2 1075 2.908 1.742 9.690 0.5682 -0.0065 -0.7429 14834TIP3 H1 1076 2.892 1.694 9.771 -0.8156 -0.5462 -1.3020 14834TIP3 H2 1077 2.901 1.834 9.716 -0.8647 -0.1814 -0.4068 14835TIP3 OH2 1078 1.661 9.501 8.269 -0.0222 -0.4692 0.1244 14835TIP3 H1 1079 1.693 9.536 8.186 0.4945 -1.2273 -0.0032 14835TIP3 H2 1080 1.660 9.576 8.328 -0.3760 0.0719 -0.5573 14836TIP3 OH2 1081 7.670 3.557 12.037 -0.5064 0.5353 0.3410 14836TIP3 H1 1082 7.723 3.488 11.996 -1.1914 0.6891 -0.8443 14836TIP3 H2 1083 7.623 3.512 12.108 -0.9745 -0.2286 -0.4390 14837TIP3 OH2 1084 0.263 9.899 3.499 -0.1832 -0.5473 -0.3766 14837TIP3 H1 1085 0.348 9.911 3.456 0.5325 -0.3813 1.0421 14837TIP3 H2 1086 0.265 9.957 3.575 -2.5589 1.3358 -1.6167 14838TIP3 OH2 1087 3.445 4.340 0.621 -0.7237 -1.2094 0.2103 14838TIP3 H1 1088 3.478 4.390 0.546 1.9520 -1.2444 1.2610 14838TIP3 H2 1089 3.463 4.249 0.598 -1.7977 -1.4033 0.0686 14839TIP3 OH2 1090 0.878 3.725 11.982 0.0620 -0.1767 0.3606 14839TIP3 H1 1091 0.865 3.726 11.887 -1.8245 -0.5598 0.5863 14839TIP3 H2 1092 0.832 3.647 12.012 0.4025 0.0833 1.6416 14840TIP3 OH2 1093 7.430 4.854 8.554 -0.1851 -0.0257 -0.2567 14840TIP3 H1 1094 7.341 4.820 8.560 0.0751 -0.7057 -0.1266 14840TIP3 H2 1095 7.426 4.923 8.488 -1.1456 1.0760 0.8959 14841TIP3 OH2 1096 0.593 9.876 4.128 0.0838 0.7312 -0.7831 14841TIP3 H1 1097 0.519 9.901 4.183 -0.3030 -1.4641 -0.2407 14841TIP3 H2 1098 0.657 9.839 4.188 0.4945 0.1343 -1.5692 14842TIP3 OH2 1099 4.669 8.051 8.284 -0.2879 -0.3923 -0.1051 14842TIP3 H1 1100 4.656 7.960 8.256 -1.0863 -0.1036 -0.6985 14842TIP3 H2 1101 4.747 8.080 8.236 0.5237 -1.0193 0.7670 14843TIP3 OH2 1102 11.752 2.646 10.388 -0.0470 0.3414 -0.3599 14843TIP3 H1 1103 11.809 2.570 10.397 -1.1508 -0.4463 0.3846 14843TIP3 H2 1104 11.724 2.666 10.478 -1.5003 0.2231 -0.7495 14844TIP3 OH2 1105 6.702 5.769 13.011 0.1294 0.1544 -0.0998 14844TIP3 H1 1106 6.620 5.804 13.048 -1.0947 0.9642 -3.2829 14844TIP3 H2 1107 6.677 5.686 12.972 1.1660 -0.2555 0.0750 14845TIP3 OH2 1108 8.077 2.532 9.807 -0.3078 -0.3028 0.4864 14845TIP3 H1 1109 8.030 2.591 9.866 -1.0093 2.8863 -2.9016 14845TIP3 H2 1110 8.015 2.462 9.789 -0.6130 -0.5544 2.3315 14846TIP3 OH2 1111 11.572 3.364 11.152 1.0207 0.3706 0.2537 14846TIP3 H1 1112 11.503 3.403 11.099 2.2470 1.1880 -0.8022 14846TIP3 H2 1113 11.556 3.396 11.241 0.7578 1.5542 -0.2058 14847TIP3 OH2 1114 2.278 6.197 1.461 0.2870 0.4510 0.4214 14847TIP3 H1 1115 2.198 6.246 1.481 0.3226 0.6213 0.1560 14847TIP3 H2 1116 2.255 6.146 1.383 0.7564 1.2869 -0.2768 14848TIP3 OH2 1117 6.132 9.948 0.345 -0.1879 -0.0989 -0.5858 14848TIP3 H1 1118 6.109 10.008 0.415 2.8007 -0.0772 0.5230 14848TIP3 H2 1119 6.228 9.951 0.341 -0.1121 -2.1329 -2.8747 14849TIP3 OH2 1120 3.358 9.851 3.435 0.6677 0.0176 -0.3321 14849TIP3 H1 1121 3.278 9.824 3.480 0.8867 0.8027 0.5480 14849TIP3 H2 1122 3.422 9.861 3.505 0.6352 2.6802 -0.5828 14850TIP3 OH2 1123 8.961 8.756 12.457 0.0034 -0.6247 0.3588 14850TIP3 H1 1124 8.994 8.819 12.522 0.6059 -1.0094 0.4328 14850TIP3 H2 1125 8.892 8.708 12.502 0.7048 -1.1751 0.8522 14851TIP3 OH2 1126 7.014 7.741 2.272 0.1404 -0.2071 0.2120 14851TIP3 H1 1127 6.977 7.812 2.324 -1.4432 0.4455 -1.7092 14851TIP3 H2 1128 7.015 7.666 2.331 -1.1688 0.6079 1.3133 14852TIP3 OH2 1129 9.073 7.766 1.420 0.4394 0.4241 -0.3813 14852TIP3 H1 1130 9.000 7.821 1.449 0.7332 1.1135 -0.9081 14852TIP3 H2 1131 9.119 7.820 1.356 1.0563 -0.2397 -0.5076 14853TIP3 OH2 1132 11.743 2.868 13.057 0.2219 0.2508 0.6269 14853TIP3 H1 1133 11.737 2.935 13.125 -0.9014 0.2778 0.5190 14853TIP3 H2 1134 11.698 2.792 13.093 0.7233 -0.1579 0.4040 14854TIP3 OH2 1135 6.930 9.121 2.399 0.9066 -0.1185 -0.6745 14854TIP3 H1 1136 7.020 9.089 2.403 1.6397 1.4226 -2.9091 14854TIP3 H2 1137 6.901 9.099 2.310 -1.0274 -0.7545 0.0639 14855TIP3 OH2 1138 5.756 5.718 12.154 -0.0751 -0.1051 -0.0572 14855TIP3 H1 1139 5.733 5.633 12.192 1.2797 -0.6991 -0.5152 14855TIP3 H2 1140 5.816 5.696 12.082 0.8086 1.2911 0.2369 14856TIP3 OH2 1141 9.569 5.264 2.103 -0.0211 0.7317 -0.0249 14856TIP3 H1 1142 9.504 5.255 2.034 0.1743 0.2061 -0.1504 14856TIP3 H2 1143 9.628 5.333 2.073 -1.3281 2.2417 0.7463 14857TIP3 OH2 1144 4.703 9.531 12.219 -0.4721 0.0044 -0.1199 14857TIP3 H1 1145 4.739 9.455 12.174 1.8104 1.0702 -0.2338 14857TIP3 H2 1146 4.676 9.591 12.149 0.7491 0.6204 -0.0812 14858TIP3 OH2 1147 3.688 8.359 3.714 0.4060 0.1626 0.2727 14858TIP3 H1 1148 3.669 8.432 3.773 -0.8392 -0.2467 0.3902 14858TIP3 H2 1149 3.743 8.301 3.766 1.0370 0.7853 0.3260 14859TIP3 OH2 1150 7.883 10.675 9.580 -0.4034 0.0328 0.2741 14859TIP3 H1 1151 7.926 10.597 9.545 -1.3739 -0.5389 0.3068 14859TIP3 H2 1152 7.924 10.748 9.534 -0.5880 -0.6051 -0.9604 14860TIP3 OH2 1153 10.562 5.867 11.814 -0.1858 0.4189 0.3845 14860TIP3 H1 1154 10.549 5.875 11.909 -1.3314 -0.4975 0.3345 14860TIP3 H2 1155 10.539 5.776 11.795 -2.4438 1.2133 -1.0946 14861TIP3 OH2 1156 5.104 7.392 10.173 -0.4180 0.2397 -0.3703 14861TIP3 H1 1157 5.014 7.370 10.150 0.0642 -0.6563 -1.5237 14861TIP3 H2 1158 5.147 7.307 10.184 0.6518 0.6182 -1.3893 14862TIP3 OH2 1159 9.049 5.967 10.728 0.4238 -0.0315 0.1908 14862TIP3 H1 1160 8.972 6.007 10.769 0.0732 -1.6451 1.1749 14862TIP3 H2 1161 9.013 5.906 10.664 0.8571 -0.9263 0.7824 14863TIP3 OH2 1162 11.367 4.235 3.877 0.0379 -0.0387 -0.1053 14863TIP3 H1 1163 11.345 4.307 3.818 1.3826 -0.3132 -0.9688 14863TIP3 H2 1164 11.283 4.209 3.915 -0.3595 2.9788 1.4439 14864TIP3 OH2 1165 9.358 0.055 10.150 -0.1646 0.3485 -0.3764 14864TIP3 H1 1166 9.338 0.073 10.058 -0.2060 0.6262 -0.3128 14864TIP3 H2 1167 9.319 -0.031 10.166 -0.3535 0.3985 -0.5573 14865TIP3 OH2 1168 6.540 11.145 0.582 0.0182 0.1219 -0.3714 14865TIP3 H1 1169 6.462 11.199 0.572 0.0961 0.4712 0.6818 14865TIP3 H2 1170 6.551 11.102 0.498 0.6381 2.6924 -1.7235 14866TIP3 OH2 1171 2.703 4.861 4.243 0.0776 -0.0840 -0.6355 14866TIP3 H1 1172 2.655 4.803 4.184 0.0426 0.2637 -0.9507 14866TIP3 H2 1173 2.737 4.930 4.186 -1.1966 1.0678 -0.0560 14867TIP3 OH2 1174 8.401 4.995 10.111 -0.2928 0.3365 -0.2203 14867TIP3 H1 1175 8.362 4.927 10.056 -1.3296 0.8073 -0.0834 14867TIP3 H2 1176 8.496 4.987 10.095 -0.3476 -1.3746 0.0636 14868TIP3 OH2 1177 3.853 5.161 1.108 0.2617 -1.0288 0.1957 14868TIP3 H1 1178 3.945 5.172 1.132 0.7537 0.6673 -2.0628 14868TIP3 H2 1179 3.855 5.116 1.023 -0.9156 -0.2808 -0.2633 14869TIP3 OH2 1180 10.561 9.465 2.532 0.3579 -0.5894 -0.3003 14869TIP3 H1 1181 10.590 9.382 2.570 1.0340 0.2761 1.1412 14869TIP3 H2 1182 10.629 9.487 2.468 1.0366 -0.3502 0.4918 14870TIP3 OH2 1183 6.191 5.814 1.858 -0.2783 -0.5004 -0.1103 14870TIP3 H1 1184 6.264 5.787 1.802 -0.7832 0.6936 -1.4253 14870TIP3 H2 1185 6.165 5.900 1.823 -2.0111 -0.6953 0.5913 14871TIP3 OH2 1186 11.505 1.268 2.172 -0.2234 0.3372 -0.4174 14871TIP3 H1 1187 11.594 1.241 2.150 0.4525 2.3675 -0.3951 14871TIP3 H2 1188 11.482 1.215 2.249 2.1313 1.7957 1.4036 14872TIP3 OH2 1189 8.046 4.570 1.093 -0.1173 -0.1839 -0.3923 14872TIP3 H1 1190 8.023 4.483 1.126 0.5064 0.0677 0.7477 14872TIP3 H2 1191 8.004 4.575 1.007 -1.1159 -1.1657 0.0165 14873TIP3 OH2 1192 11.664 8.248 1.838 0.0807 0.0857 -0.0943 14873TIP3 H1 1193 11.684 8.339 1.860 0.8947 -0.1309 0.0777 14873TIP3 H2 1194 11.673 8.201 1.921 -0.3790 -0.1525 -0.1748 14874TIP3 OH2 1195 11.775 4.650 10.089 0.7811 -0.0813 -0.2888 14874TIP3 H1 1196 11.836 4.724 10.088 0.3336 0.3009 0.0646 14874TIP3 H2 1197 11.782 4.614 10.177 -0.2424 0.6051 0.0926 14875TIP3 OH2 1198 1.095 3.762 11.389 -0.0346 0.5404 0.0034 14875TIP3 H1 1199 1.160 3.699 11.359 -2.1380 0.1817 -4.5649 14875TIP3 H2 1200 1.131 3.847 11.363 -0.5890 0.4908 -0.9541 14876TIP3 OH2 1201 9.810 10.194 8.894 0.5545 0.6523 -0.7960 14876TIP3 H1 1202 9.900 10.210 8.925 0.5073 2.3585 -1.4295 14876TIP3 H2 1203 9.821 10.152 8.809 0.7156 -0.6974 -0.1316 14877TIP3 OH2 1204 9.915 0.702 10.661 -0.2843 -0.7115 -0.3260 14877TIP3 H1 1205 9.997 0.695 10.710 -1.6909 0.6097 2.4301 14877TIP3 H2 1206 9.936 0.760 10.587 1.4259 -1.0726 -0.1673 14878TIP3 OH2 1207 8.954 2.971 4.259 -0.1455 -0.2352 0.0626 14878TIP3 H1 1208 8.987 3.025 4.187 0.0261 0.1445 0.4218 14878TIP3 H2 1209 9.031 2.923 4.290 -0.3738 -0.9851 -0.5053 14879TIP3 OH2 1210 4.533 10.994 0.525 -0.5483 -0.3178 0.0604 14879TIP3 H1 1211 4.490 11.046 0.593 0.4540 0.6897 -0.0568 14879TIP3 H2 1212 4.581 11.057 0.472 0.0364 -1.2774 -0.5968 14880TIP3 OH2 1213 11.511 5.423 9.822 -0.3960 0.3787 -0.1226 14880TIP3 H1 1214 11.461 5.473 9.886 -1.1565 -0.5631 0.0322 14880TIP3 H2 1215 11.601 5.455 9.832 -0.4933 0.2459 1.4138 14881TIP3 OH2 1216 11.391 6.381 12.699 0.2733 0.1505 0.2318 14881TIP3 H1 1217 11.454 6.321 12.660 -0.9339 -1.3338 0.5004 14881TIP3 H2 1218 11.309 6.363 12.654 -0.1020 1.6982 0.2403 14882TIP3 OH2 1219 3.402 6.217 10.215 -0.2954 -0.2240 0.0938 14882TIP3 H1 1220 3.466 6.259 10.158 -0.0428 0.2207 0.6955 14882TIP3 H2 1221 3.344 6.287 10.242 -1.4646 -0.7445 -0.9791 14883TIP3 OH2 1222 6.311 3.494 10.884 -0.1501 -0.4109 0.3902 14883TIP3 H1 1223 6.286 3.580 10.918 -0.1502 -0.9864 1.9157 14883TIP3 H2 1224 6.236 3.468 10.829 -0.2856 0.4140 0.1699 14884TIP3 OH2 1225 10.331 0.752 2.740 0.2001 0.3179 0.3121 14884TIP3 H1 1226 10.258 0.690 2.740 -0.1981 0.7673 2.1003 14884TIP3 H2 1227 10.373 0.740 2.825 1.3260 1.1283 -0.1050 14885TIP3 OH2 1228 5.945 0.759 -0.002 0.5328 -0.0343 -0.0101 14885TIP3 H1 1229 5.926 0.836 0.052 -0.6803 -2.5156 3.4555 14885TIP3 H2 1230 5.862 0.740 -0.046 0.3697 -0.2674 0.3972 14886TIP3 OH2 1231 7.232 2.814 12.062 0.4969 0.3356 0.6408 14886TIP3 H1 1232 7.226 2.843 11.971 1.5376 -1.7674 -0.1783 14886TIP3 H2 1233 7.153 2.762 12.075 -0.8942 2.5789 1.8002 14887TIP3 OH2 1234 0.698 10.667 11.765 -0.1711 0.1956 0.0613 14887TIP3 H1 1235 0.661 10.698 11.847 1.1334 0.3188 0.6312 14887TIP3 H2 1236 0.786 10.638 11.788 0.0571 -0.1944 -1.2150 14888TIP3 OH2 1237 10.142 6.230 7.238 -0.0796 -0.2663 -0.2661 14888TIP3 H1 1238 10.056 6.270 7.242 -0.3102 -0.7218 -0.5448 14888TIP3 H2 1239 10.128 6.139 7.266 0.2173 -0.4673 -0.7428 14889TIP3 OH2 1240 4.914 4.336 12.138 0.2119 0.2178 -0.1658 14889TIP3 H1 1241 4.877 4.254 12.105 -0.6558 -0.3103 1.9640 14889TIP3 H2 1242 4.920 4.392 12.061 -1.1115 -1.1413 -1.3200 14890TIP3 OH2 1243 4.765 8.057 2.913 -0.7323 0.1808 0.1415 14890TIP3 H1 1244 4.703 8.097 2.973 -0.0182 2.4679 -0.5200 14890TIP3 H2 1245 4.712 8.031 2.837 -1.0891 0.8677 0.1472 14891TIP3 OH2 1246 1.084 9.035 0.930 -0.0423 0.5844 0.2245 14891TIP3 H1 1247 1.150 9.104 0.932 0.0412 0.6322 -1.6902 14891TIP3 H2 1248 1.035 9.051 0.849 1.4097 -2.7808 -1.5912 14892TIP3 OH2 1249 2.098 5.099 1.183 0.8563 0.1336 -0.2852 14892TIP3 H1 1250 2.113 5.191 1.203 0.5292 -0.1736 1.5281 14892TIP3 H2 1251 2.043 5.099 1.105 2.6193 1.4112 -1.6117 14893TIP3 OH2 1252 5.013 10.773 2.855 -0.1305 -0.2948 0.0910 14893TIP3 H1 1253 5.057 10.853 2.828 -0.0368 -0.0338 0.9911 14893TIP3 H2 1254 4.981 10.734 2.773 -0.0413 0.5743 -0.3636 14894TIP3 OH2 1255 5.220 2.241 12.504 0.1036 -0.6165 -0.0326 14894TIP3 H1 1256 5.268 2.322 12.520 0.4042 -0.5936 -0.9853 14894TIP3 H2 1257 5.263 2.202 12.427 0.3451 -1.9740 0.7532 14895TIP3 OH2 1258 7.775 7.760 1.948 -0.6018 -0.1234 -0.4782 14895TIP3 H1 1259 7.801 7.669 1.936 -0.2838 -0.2368 0.9729 14895TIP3 H2 1260 7.857 7.807 1.966 -0.6985 0.5489 -1.6691 14896TIP3 OH2 1261 10.356 0.692 0.835 0.0781 0.1168 0.1509 14896TIP3 H1 1262 10.443 0.724 0.810 -0.5326 0.9770 -1.0292 14896TIP3 H2 1263 10.365 0.664 0.926 1.8784 -0.9613 -0.3169 14897TIP3 OH2 1264 2.238 7.902 0.515 0.6069 -0.0983 0.5256 14897TIP3 H1 1265 2.272 7.982 0.554 1.3965 0.5342 -1.3253 14897TIP3 H2 1266 2.237 7.839 0.587 1.8412 1.0118 1.5814 14898TIP3 OH2 1267 3.554 7.082 2.465 0.5529 -0.4434 0.9962 14898TIP3 H1 1268 3.461 7.102 2.473 0.6523 -0.0380 1.1400 14898TIP3 H2 1269 3.579 7.116 2.379 0.8463 0.5514 1.4670 14899TIP3 OH2 1270 6.154 1.895 11.878 -0.2454 0.4840 -0.6402 14899TIP3 H1 1271 6.132 1.847 11.798 -1.4417 -0.1538 0.0445 14899TIP3 H2 1272 6.214 1.838 11.925 0.0394 0.6259 -0.8264 14900TIP3 OH2 1273 3.659 2.942 9.172 -0.1951 0.4671 -0.2173 14900TIP3 H1 1274 3.615 3.003 9.113 0.1754 -0.7147 -1.7730 14900TIP3 H2 1275 3.743 2.923 9.129 0.5130 0.2984 1.1672 14901TIP3 OH2 1276 1.330 11.488 9.322 -0.0232 0.1172 0.4941 14901TIP3 H1 1277 1.360 11.450 9.240 0.9500 2.0879 -0.1250 14901TIP3 H2 1278 1.351 11.422 9.388 -0.6613 -1.4220 -0.7775 14902TIP3 OH2 1279 6.206 11.365 9.539 0.4116 -0.3422 -0.3174 14902TIP3 H1 1280 6.180 11.308 9.466 1.6152 -1.8365 0.3591 14902TIP3 H2 1281 6.300 11.348 9.549 0.3653 0.2388 1.2495 14903TIP3 OH2 1282 6.976 7.963 13.094 -0.1674 -0.0228 -0.3683 14903TIP3 H1 1283 7.005 7.886 13.142 2.4221 0.8691 -0.3526 14903TIP3 H2 1284 7.028 7.963 13.014 -1.2690 0.8774 -1.1184 14904TIP3 OH2 1285 3.867 4.625 10.326 0.1250 0.0133 0.4583 14904TIP3 H1 1286 3.794 4.634 10.387 -0.0319 0.2750 0.2322 14904TIP3 H2 1287 3.837 4.668 10.246 -0.2910 -1.6893 -0.3431 14905TIP3 OH2 1288 3.688 5.626 10.407 -0.0734 -0.0237 0.1427 14905TIP3 H1 1289 3.624 5.657 10.471 0.3407 0.0310 0.5357 14905TIP3 H2 1290 3.708 5.536 10.434 -1.7454 -0.9200 -1.3613 14906TIP3 OH2 1291 4.065 2.856 0.839 -0.6097 0.0472 0.3239 14906TIP3 H1 1292 4.135 2.871 0.901 0.9937 -1.0365 -1.1189 14906TIP3 H2 1293 4.054 2.939 0.793 0.1870 0.0475 0.1313 14907TIP3 OH2 1294 9.817 8.403 4.345 -0.5392 0.2274 0.2078 14907TIP3 H1 1295 9.889 8.359 4.300 1.8431 2.3984 1.5833 14907TIP3 H2 1296 9.849 8.414 4.435 -2.7284 1.0586 0.9494 14908TIP3 OH2 1297 0.752 3.204 3.439 -0.1004 0.6422 0.0221 14908TIP3 H1 1298 0.712 3.141 3.499 -0.1480 1.8730 1.3422 14908TIP3 H2 1299 0.733 3.170 3.352 2.0902 -2.5312 0.6214 14909TIP3 OH2 1300 1.789 10.582 7.958 -0.2230 -0.6945 -0.2628 14909TIP3 H1 1301 1.836 10.644 8.013 0.2544 0.2103 -1.6321 14909TIP3 H2 1302 1.856 10.521 7.929 -0.8355 -2.4571 1.7710 14910TIP3 OH2 1303 5.580 2.703 1.913 0.3852 -0.3667 0.2243 14910TIP3 H1 1304 5.660 2.675 1.958 1.3518 1.1679 -0.4640 14910TIP3 H2 1305 5.563 2.633 1.849 2.0614 -0.0439 -0.6439 14911TIP3 OH2 1306 9.047 4.806 2.940 -0.1769 -0.7564 0.0639 14911TIP3 H1 1307 8.986 4.755 2.992 -0.0083 0.0572 1.0747 14911TIP3 H2 1308 8.992 4.852 2.876 -0.5235 -0.6948 0.4070 14912TIP3 OH2 1309 1.589 1.019 11.414 -0.0514 0.5195 0.2032 14912TIP3 H1 1310 1.636 1.064 11.344 0.7653 -0.0616 0.3552 14912TIP3 H2 1311 1.656 0.964 11.455 -1.3961 -2.5823 -1.4035 14913TIP3 OH2 1312 4.132 1.728 2.457 -0.1962 0.3798 -0.3043 14913TIP3 H1 1313 4.065 1.662 2.473 1.9270 -1.4999 1.5104 14913TIP3 H2 1314 4.116 1.757 2.367 -3.4186 0.1136 0.0625 14914TIP3 OH2 1315 5.192 7.732 9.379 -0.0907 -0.6262 0.0390 14914TIP3 H1 1316 5.239 7.668 9.325 -0.5072 -0.7860 -0.1346 14914TIP3 H2 1317 5.120 7.683 9.418 0.0981 -0.4648 0.5956 14915TIP3 OH2 1318 0.152 4.982 11.601 -0.3729 0.4397 -0.0854 14915TIP3 H1 1319 0.128 4.911 11.660 3.2133 -0.0706 0.9701 14915TIP3 H2 1320 0.118 4.955 11.515 -1.0536 -1.4163 0.7220 14916TIP3 OH2 1321 10.585 5.962 9.486 0.1081 0.1338 -0.9663 14916TIP3 H1 1322 10.533 6.034 9.452 -1.7843 -1.4625 -1.6307 14916TIP3 H2 1323 10.595 5.902 9.412 -0.1391 -1.2521 0.0759 14917TIP3 OH2 1324 6.340 3.693 4.159 -0.3148 0.3255 -0.0038 14917TIP3 H1 1325 6.298 3.713 4.075 -1.9745 0.2938 0.7767 14917TIP3 H2 1326 6.303 3.608 4.183 1.2936 -0.3806 0.0687 14918TIP3 OH2 1327 5.018 8.127 11.412 0.2427 0.0547 0.1314 14918TIP3 H1 1328 4.995 8.210 11.454 1.4695 0.1745 0.6310 14918TIP3 H2 1329 5.087 8.091 11.468 0.1392 -1.0179 -0.4115 14919TIP3 OH2 1330 7.780 4.061 1.721 -0.1601 0.0949 -0.3056 14919TIP3 H1 1331 7.772 3.974 1.684 0.5413 -1.4499 2.8505 14919TIP3 H2 1332 7.873 4.070 1.743 -0.5086 0.8841 0.9947 14920TIP3 OH2 1333 6.147 9.175 5.482 0.2429 0.3496 0.6088 14920TIP3 H1 1334 6.138 9.106 5.549 -0.9232 -1.5253 -1.3495 14920TIP3 H2 1335 6.058 9.188 5.450 0.7393 1.4291 -0.3855 14921TIP3 OH2 1336 4.500 4.979 4.625 -0.1958 0.0734 0.2325 14921TIP3 H1 1337 4.540 5.065 4.617 1.1499 -0.4468 0.9571 14921TIP3 H2 1338 4.545 4.925 4.560 -0.7701 -0.1815 0.0352 14922TIP3 OH2 1339 10.623 4.685 4.209 0.1993 -0.3013 0.1108 14922TIP3 H1 1340 10.601 4.659 4.298 -0.1373 -0.1048 0.0855 14922TIP3 H2 1341 10.710 4.726 4.217 -0.2184 0.5414 0.5041 14923TIP3 OH2 1342 7.776 6.169 1.684 -0.2174 -0.2416 0.3738 14923TIP3 H1 1343 7.860 6.211 1.663 -0.8085 0.7163 -0.1009 14923TIP3 H2 1344 7.712 6.215 1.630 -1.1074 -0.7467 0.9866 14924TIP3 OH2 1345 9.772 10.608 3.802 -0.3205 -0.0843 -0.6782 14924TIP3 H1 1346 9.853 10.584 3.756 1.6773 -0.4520 2.7319 14924TIP3 H2 1347 9.752 10.695 3.770 1.5802 0.1311 -1.4610 14925TIP3 OH2 1348 1.172 7.075 3.614 0.8021 -0.2357 0.7240 14925TIP3 H1 1349 1.093 7.034 3.579 1.0759 -1.5888 1.6123 14925TIP3 H2 1350 1.141 7.134 3.682 0.2535 2.4980 -1.7106 14926TIP3 OH2 1351 0.441 3.959 10.249 -0.2228 -0.1598 0.7769 14926TIP3 H1 1352 0.430 4.041 10.296 -1.8539 -2.3386 4.7068 14926TIP3 H2 1353 0.364 3.953 10.192 -0.5180 0.6900 1.0757 14927TIP3 OH2 1354 3.831 1.339 12.876 -0.6833 0.1134 0.4365 14927TIP3 H1 1355 3.751 1.360 12.828 -0.4015 -0.2324 -0.2040 14927TIP3 H2 1356 3.802 1.281 12.947 -0.7783 -1.6821 -0.9734 14928TIP3 OH2 1357 6.901 0.538 11.558 0.2276 -0.3438 -0.6194 14928TIP3 H1 1358 6.840 0.503 11.623 -0.6967 -1.8105 -2.2060 14928TIP3 H2 1359 6.854 0.610 11.517 -0.2004 -1.0412 -1.3768 14929TIP3 OH2 1360 8.489 2.944 9.579 0.5106 1.2085 -0.2915 14929TIP3 H1 1361 8.432 3.001 9.632 -0.2738 0.2843 -0.1137 14929TIP3 H2 1362 8.496 2.989 9.495 0.9032 2.1693 0.2328 14930TIP3 OH2 1363 4.316 6.664 11.253 -0.1016 0.1971 -0.1209 14930TIP3 H1 1364 4.305 6.645 11.347 -3.2040 -0.9105 -0.5946 14930TIP3 H2 1365 4.347 6.754 11.251 -0.1314 0.3161 1.9824 14931TIP3 OH2 1366 11.078 0.132 10.879 -0.4194 0.2279 -0.3885 14931TIP3 H1 1367 11.149 0.131 10.815 -0.4813 1.1686 -0.4838 14931TIP3 H2 1368 11.117 0.171 10.957 -0.9372 1.1574 -0.5823 14932TIP3 OH2 1369 0.256 3.003 9.537 -0.2651 -0.5562 -0.0449 14932TIP3 H1 1370 0.253 2.929 9.597 -0.2939 1.1290 2.1540 14932TIP3 H2 1371 0.179 3.055 9.559 0.0320 0.4076 -1.1657 14933TIP3 OH2 1372 2.718 1.398 11.080 0.0257 0.4017 -0.0103 14933TIP3 H1 1373 2.722 1.443 10.995 -2.6607 -1.7976 -1.4549 14933TIP3 H2 1374 2.687 1.310 11.059 -2.8245 0.3664 3.3858 14934TIP3 OH2 1375 2.785 0.451 12.715 -0.2198 0.2148 -0.0929 14934TIP3 H1 1376 2.695 0.465 12.685 -0.3352 -0.5263 -0.1141 14934TIP3 H2 1377 2.833 0.527 12.682 -1.0251 1.1122 0.7489 14935TIP3 OH2 1378 10.061 10.639 11.499 -0.1791 0.4850 -0.8378 14935TIP3 H1 1379 10.005 10.570 11.462 -1.3136 1.7827 -1.6149 14935TIP3 H2 1380 10.016 10.664 11.580 -0.0802 0.7148 -0.8559 14936TIP3 OH2 1381 5.789 6.349 4.569 0.2598 0.2831 -0.4176 14936TIP3 H1 1382 5.883 6.330 4.579 0.0037 -1.1950 -0.5623 14936TIP3 H2 1383 5.779 6.368 4.475 0.2462 -0.7040 -0.6298 14937TIP3 OH2 1384 4.289 4.539 11.777 -0.5066 -0.0508 0.4350 14937TIP3 H1 1385 4.215 4.480 11.788 0.5739 -1.5259 0.0359 14937TIP3 H2 1386 4.251 4.627 11.785 -1.5253 -0.6998 5.3041 14938TIP3 OH2 1387 7.773 2.721 4.250 0.4617 -0.4728 0.2008 14938TIP3 H1 1388 7.715 2.693 4.179 0.6523 1.2757 -0.6845 14938TIP3 H2 1389 7.717 2.719 4.328 -0.1120 -1.1526 -0.2158 14939TIP3 OH2 1390 7.952 2.272 11.781 0.1578 -0.1809 0.3466 14939TIP3 H1 1391 7.991 2.346 11.828 0.4198 -0.5971 0.7900 14939TIP3 H2 1392 7.859 2.276 11.803 0.1363 0.1289 0.2108 14940TIP3 OH2 1393 5.265 1.505 3.612 0.0485 0.4255 -0.0362 14940TIP3 H1 1394 5.245 1.568 3.681 0.5191 1.4011 -0.7627 14940TIP3 H2 1395 5.206 1.432 3.628 -0.3568 0.9563 0.9584 14941TIP3 OH2 1396 10.226 9.809 2.586 -0.1297 -0.1944 -0.1169 14941TIP3 H1 1397 10.216 9.838 2.676 2.6224 -1.2712 0.6194 14941TIP3 H2 1398 10.238 9.714 2.593 2.2894 -0.0522 -1.3373 14942TIP3 OH2 1399 4.644 10.947 2.961 -0.7440 0.1742 0.1676 14942TIP3 H1 1400 4.710 10.945 2.892 0.0112 0.7996 0.8626 14942TIP3 H2 1401 4.679 10.890 3.030 0.2687 2.3912 1.5784 14943TIP3 OH2 1402 3.755 9.382 9.713 0.3578 -0.5369 0.0309 14943TIP3 H1 1403 3.720 9.400 9.626 0.5480 1.8402 0.3718 14943TIP3 H2 1404 3.847 9.363 9.699 0.3508 -0.3172 -0.3029 14944TIP3 OH2 1405 11.090 8.781 1.665 0.4111 0.4351 0.0373 14944TIP3 H1 1406 11.170 8.814 1.704 -0.3901 0.3527 1.8855 14944TIP3 H2 1407 11.104 8.786 1.571 1.4385 3.2653 0.2533 14945TIP3 OH2 1408 6.027 7.999 3.996 -0.1203 -0.2571 -0.0084 14945TIP3 H1 1409 6.118 7.969 3.993 0.4391 1.4215 -2.2697 14945TIP3 H2 1410 5.998 7.995 3.905 -2.3371 -0.6972 0.6571 14946TIP3 OH2 1411 4.653 1.569 11.286 -0.3802 0.6713 0.5455 14946TIP3 H1 1412 4.591 1.610 11.347 1.2697 0.4020 2.5430 14946TIP3 H2 1413 4.674 1.485 11.328 0.2138 0.0990 -0.8427 14947TIP3 OH2 1414 1.635 9.058 10.402 -0.1537 -0.0604 -0.5291 14947TIP3 H1 1415 1.622 8.969 10.369 -0.5349 0.2140 -1.1456 14947TIP3 H2 1416 1.582 9.113 10.344 -0.1115 0.5432 -0.0080 14948TIP3 OH2 1417 2.669 10.379 3.994 -0.5581 0.0784 0.3261 14948TIP3 H1 1418 2.612 10.308 4.025 -0.2868 -0.2308 0.1210 14948TIP3 H2 1419 2.608 10.447 3.966 -0.8423 -0.3477 -0.1216 14949TIP3 OH2 1420 3.621 4.107 9.782 -0.9601 0.4506 0.0084 14949TIP3 H1 1421 3.660 4.020 9.794 0.4394 1.0634 0.0722 14949TIP3 H2 1422 3.581 4.128 9.867 0.8266 0.8750 0.7728 14950TIP3 OH2 1423 0.862 7.210 13.097 0.0275 0.1334 0.0837 14950TIP3 H1 1424 0.897 7.276 13.037 0.5400 0.2373 0.4892 14950TIP3 H2 1425 0.807 7.154 13.042 1.1512 -0.2771 -0.6610 14951TIP3 OH2 1426 3.187 10.082 0.104 0.0281 0.2569 0.2056 14951TIP3 H1 1427 3.217 10.132 0.029 0.3883 0.2068 0.3137 14951TIP3 H2 1428 3.096 10.108 0.116 0.3791 1.3354 0.6287 14952TIP3 OH2 1429 0.097 1.602 12.884 -0.4705 -0.2355 0.0601 14952TIP3 H1 1430 0.078 1.695 12.897 -0.9426 -0.4220 0.7455 14952TIP3 H2 1431 0.190 1.594 12.906 0.0093 0.3582 -1.6050 14953TIP3 OH2 1432 10.859 9.835 9.601 0.3035 -0.2766 -0.7768 14953TIP3 H1 1433 10.947 9.817 9.567 0.2652 -2.4240 0.0839 14953TIP3 H2 1434 10.804 9.767 9.563 -0.3056 -0.9717 1.1979 14954TIP3 OH2 1435 4.403 5.153 2.220 -0.1688 0.8383 0.1499 14954TIP3 H1 1436 4.358 5.146 2.135 1.9370 1.4742 -1.1051 14954TIP3 H2 1437 4.484 5.104 2.208 -1.3347 -2.1242 3.0423 14955TIP3 OH2 1438 7.858 3.184 12.912 0.1188 -0.2500 -0.6458 14955TIP3 H1 1439 7.942 3.206 12.872 0.0970 -0.7443 -0.9833 14955TIP3 H2 1440 7.793 3.198 12.843 -0.3855 2.2897 0.2545 14956TIP3 OH2 1441 1.052 1.512 2.646 0.2522 -0.4228 -0.8132 14956TIP3 H1 1442 1.125 1.529 2.707 0.2506 -0.4461 -0.8047 14956TIP3 H2 1443 1.048 1.416 2.641 1.3253 -0.4209 -2.1300 14957TIP3 OH2 1444 0.663 11.514 9.199 0.5999 0.4160 0.1661 14957TIP3 H1 1445 0.644 11.601 9.163 0.9621 -0.1668 -1.5404 14957TIP3 H2 1446 0.579 11.483 9.232 0.4121 1.2948 0.5346 14958TIP3 OH2 1447 3.214 4.497 4.188 0.4894 -0.3999 0.1237 14958TIP3 H1 1448 3.210 4.566 4.254 -1.0444 -0.2667 -0.0667 14958TIP3 H2 1449 3.127 4.497 4.148 1.2098 -0.8201 -1.5461 14959TIP3 OH2 1450 11.663 1.086 9.933 0.2189 0.1133 -0.6512 14959TIP3 H1 1451 11.584 1.133 9.960 1.4510 0.8511 1.9384 14959TIP3 H2 1452 11.672 1.109 9.840 -0.4362 3.3261 -0.0669 14960TIP3 OH2 1453 6.430 0.312 11.278 -0.3386 0.5134 0.4094 14960TIP3 H1 1454 6.356 0.255 11.301 -1.9495 2.8088 1.2361 14960TIP3 H2 1455 6.481 0.320 11.359 -0.9966 1.4474 0.7482 14961TIP3 OH2 1456 3.962 8.963 3.721 -0.0993 -0.1752 0.7572 14961TIP3 H1 1457 4.015 8.914 3.784 -1.7496 -1.0921 1.5061 14961TIP3 H2 1458 3.948 8.902 3.648 1.3685 0.7025 -0.3034 14962TIP3 OH2 1459 8.689 9.615 3.198 0.4766 -0.3352 0.0186 14962TIP3 H1 1460 8.644 9.544 3.152 0.1091 0.7487 -1.3567 14962TIP3 H2 1461 8.657 9.695 3.157 -0.5235 0.7931 2.7220 14963TIP3 OH2 1462 4.487 1.696 8.850 -0.3269 0.1981 -0.2897 14963TIP3 H1 1463 4.453 1.776 8.811 1.9179 2.2049 1.5366 14963TIP3 H2 1464 4.578 1.692 8.820 1.4830 1.7581 4.1615 14964TIP3 OH2 1465 11.401 6.994 9.293 0.2279 -0.1266 0.0991 14964TIP3 H1 1466 11.315 6.964 9.321 1.0869 -0.0854 3.1174 14964TIP3 H2 1467 11.447 6.915 9.264 0.0497 -0.5666 1.0169 14965TIP3 OH2 1468 5.775 9.132 12.389 -0.5631 -0.3066 0.4568 14965TIP3 H1 1469 5.710 9.098 12.451 -0.1852 -0.4905 0.7534 14965TIP3 H2 1470 5.853 9.080 12.405 -0.1368 0.3547 0.5594 14966TIP3 OH2 1471 5.746 2.661 2.755 0.2715 0.1699 -0.0064 14966TIP3 H1 1472 5.667 2.618 2.788 0.2602 -0.0630 -0.3345 14966TIP3 H2 1473 5.741 2.650 2.660 0.1094 1.1554 -0.1270 14967TIP3 OH2 1474 4.589 9.889 4.213 0.5455 -0.5714 0.2164 14967TIP3 H1 1475 4.572 9.822 4.281 -0.8850 1.3246 1.8659 14967TIP3 H2 1476 4.683 9.886 4.200 1.2902 0.3700 3.9671 14968TIP3 OH2 1477 4.330 2.027 0.326 0.4771 0.0622 -0.0411 14968TIP3 H1 1478 4.266 1.960 0.303 -0.5700 1.4026 -1.2403 14968TIP3 H2 1479 4.361 2.002 0.413 0.5308 -2.2483 -0.6690 14969TIP3 OH2 1480 0.919 11.769 11.659 -0.4092 0.0821 -0.1435 14969TIP3 H1 1481 0.937 11.686 11.703 -1.4511 -1.8490 -3.0611 14969TIP3 H2 1482 0.998 11.822 11.673 0.7675 -1.8343 0.7893 14970TIP3 OH2 1483 2.132 11.567 2.915 0.3270 0.2451 -0.1216 14970TIP3 H1 1484 2.221 11.538 2.898 -0.3914 -0.8305 -2.4224 14970TIP3 H2 1485 2.087 11.489 2.947 -0.0994 0.4474 -0.2196 14971TIP3 OH2 1486 0.648 6.318 12.218 0.1385 0.5091 0.3621 14971TIP3 H1 1487 0.635 6.380 12.290 2.0548 3.4143 -1.5683 14971TIP3 H2 1488 0.576 6.335 12.157 1.2768 1.7610 -0.6971 14972TIP3 OH2 1489 7.178 4.734 8.564 0.8169 0.5896 0.1471 14972TIP3 H1 1490 7.140 4.800 8.505 0.6375 0.0978 -0.2939 14972TIP3 H2 1491 7.203 4.662 8.507 -0.0616 -0.2245 0.7515 14973TIP3 OH2 1492 10.104 0.456 10.976 0.2756 -0.3502 -0.0773 14973TIP3 H1 1493 10.100 0.547 10.945 -0.4613 -0.3302 0.0641 14973TIP3 H2 1494 10.195 0.430 10.961 0.1504 -0.0729 -1.4653 14974TIP3 OH2 1495 6.964 4.640 4.351 -0.2271 0.0045 0.0755 14974TIP3 H1 1496 6.911 4.680 4.420 -2.3948 -1.9536 -0.3108 14974TIP3 H2 1497 6.925 4.670 4.270 1.1417 0.8265 -0.3024 14975TIP3 OH2 1498 6.328 2.255 1.030 -0.6167 0.1081 -0.6310 14975TIP3 H1 1499 6.243 2.284 1.063 0.1482 1.7141 0.0566 14975TIP3 H2 1500 6.386 2.329 1.047 0.9461 -0.9907 -0.9939 14976TIP3 OH2 1501 2.113 11.129 8.914 0.1956 0.1583 -0.2744 14976TIP3 H1 1502 2.018 11.138 8.913 -0.0249 -0.5885 2.9197 14976TIP3 H2 1503 2.146 11.213 8.881 -1.5587 1.1051 0.2705 14977TIP3 OH2 1504 1.754 1.466 2.699 -0.6196 -0.5359 -0.8632 14977TIP3 H1 1505 1.692 1.536 2.679 -1.6409 -0.9173 0.7385 14977TIP3 H2 1506 1.834 1.511 2.724 -0.1617 -0.0339 -3.0434 14978TIP3 OH2 1507 8.289 6.472 8.842 0.0239 0.1682 -0.3379 14978TIP3 H1 1508 8.287 6.486 8.747 -0.9214 -1.9094 -0.6852 14978TIP3 H2 1509 8.340 6.392 8.853 -0.8571 -0.2673 0.7783 14979TIP3 OH2 1510 10.006 3.246 0.902 -0.7330 0.3067 -0.2297 14979TIP3 H1 1511 10.040 3.163 0.936 -0.1429 0.7133 0.1787 14979TIP3 H2 1512 9.917 3.251 0.937 -0.7741 -0.1544 -0.2595 14980TIP3 OH2 1513 6.093 3.862 13.096 -0.5050 -0.6213 0.4490 14980TIP3 H1 1514 6.135 3.778 13.114 -0.9392 -1.3415 -1.6272 14980TIP3 H2 1515 6.102 3.911 13.177 0.3030 -2.4413 1.5202 14981TIP3 OH2 1516 9.426 2.103 0.030 0.1981 -0.8020 0.8469 14981TIP3 H1 1517 9.449 2.172 0.092 -1.6824 -0.1424 0.8726 14981TIP3 H2 1518 9.449 2.138 -0.056 -0.0593 -0.4407 0.9243 14982TIP3 OH2 1519 11.433 7.715 9.333 0.5082 -0.2516 0.3027 14982TIP3 H1 1520 11.391 7.782 9.280 3.2757 0.9366 -0.5805 14982TIP3 H2 1521 11.390 7.633 9.308 0.5486 0.5180 -2.5390 14983TIP3 OH2 1522 1.303 5.271 9.170 -0.9312 0.2189 -0.1613 14983TIP3 H1 1523 1.358 5.311 9.103 -0.8240 0.0617 -0.1682 14983TIP3 H2 1524 1.366 5.240 9.236 -1.0448 0.5363 0.1019 14984TIP3 OH2 1525 5.647 11.552 3.430 -0.0668 -0.1762 0.4642 14984TIP3 H1 1526 5.712 11.543 3.360 -1.0647 -0.1633 -0.4977 14984TIP3 H2 1527 5.565 11.521 3.390 -0.4496 -1.2049 1.9766 14985TIP3 OH2 1528 9.181 5.402 0.542 0.1101 0.1448 -0.0313 14985TIP3 H1 1529 9.193 5.496 0.555 0.0588 0.1698 -0.1733 14985TIP3 H2 1530 9.098 5.382 0.584 0.8461 -0.1073 1.3700 14986TIP3 OH2 1531 8.567 6.563 13.047 0.0311 -0.3885 -0.2849 14986TIP3 H1 1532 8.555 6.644 13.097 0.8097 -0.0884 -0.5780 14986TIP3 H2 1533 8.489 6.512 13.067 0.3496 -0.3117 1.2857 14987TIP3 OH2 1534 3.710 6.104 0.481 0.2876 0.3567 -0.1469 14987TIP3 H1 1535 3.665 6.027 0.448 2.2604 0.1000 -2.5902 14987TIP3 H2 1536 3.788 6.070 0.526 0.0842 0.8815 0.6253 14988TIP3 OH2 1537 10.114 5.604 10.577 0.1499 0.0791 -0.1397 14988TIP3 H1 1538 10.134 5.692 10.608 -1.0205 0.6817 -1.0034 14988TIP3 H2 1539 10.071 5.561 10.651 -2.1955 1.3358 -0.6964 14989TIP3 OH2 1540 5.831 2.838 3.783 -0.0293 0.5247 0.1021 14989TIP3 H1 1541 5.760 2.902 3.783 -0.5589 -0.0465 0.8173 14989TIP3 H2 1542 5.798 2.766 3.729 -0.0517 0.1988 0.5479 14990TIP3 OH2 1543 3.992 8.022 2.361 0.8140 0.2897 0.7369 14990TIP3 H1 1544 4.055 8.002 2.430 2.5596 0.7202 -0.6605 14990TIP3 H2 1545 4.045 8.032 2.282 -1.1767 -1.0336 -0.8875 14991TIP3 OH2 1546 5.320 2.219 0.129 -0.1112 -0.2981 -0.1451 14991TIP3 H1 1547 5.380 2.290 0.104 -0.1233 -0.5371 -0.8718 14991TIP3 H2 1548 5.240 2.236 0.079 -0.7360 0.1212 0.9574 14992TIP3 OH2 1549 8.082 6.718 1.738 -0.4866 -0.1547 -1.0390 14992TIP3 H1 1550 8.168 6.713 1.781 -0.5489 1.0881 -0.7378 14992TIP3 H2 1551 8.042 6.633 1.756 0.7523 -0.8353 -1.3584 14993TIP3 OH2 1552 1.146 0.876 10.814 0.2368 0.1584 -0.0619 14993TIP3 H1 1553 1.092 0.942 10.856 -0.4123 -1.0223 1.0476 14993TIP3 H2 1554 1.221 0.924 10.779 -0.9625 1.6756 -0.6522 14994TIP3 OH2 1555 2.985 7.629 2.452 0.3313 0.3471 0.1147 14994TIP3 H1 1556 2.948 7.559 2.506 -0.0287 -0.3458 -0.9882 14994TIP3 H2 1557 2.920 7.699 2.457 0.0231 0.0656 0.1215 14995TIP3 OH2 1558 0.122 5.010 11.293 -0.2488 -0.2774 0.4464 14995TIP3 H1 1559 0.085 5.027 11.206 1.1133 -0.5112 -0.2029 14995TIP3 H2 1560 0.109 5.093 11.340 -1.7591 -0.4214 0.3226 14996TIP3 OH2 1561 10.771 6.772 1.968 0.1623 0.5002 -0.1950 14996TIP3 H1 1562 10.679 6.774 1.994 -0.4001 0.4553 -2.0552 14996TIP3 H2 1563 10.779 6.840 1.901 0.9864 -0.8539 -1.5405 14997TIP3 OH2 1564 11.287 11.499 9.146 -0.0538 -0.0141 0.4754 14997TIP3 H1 1565 11.265 11.444 9.071 0.5745 0.1992 0.1296 14997TIP3 H2 1566 11.317 11.438 9.213 -1.1329 -0.2549 0.7502 14998TIP3 OH2 1567 7.258 11.537 0.943 0.2085 0.2114 0.1266 14998TIP3 H1 1568 7.309 11.611 0.976 0.0313 0.6070 -0.4682 14998TIP3 H2 1569 7.261 11.472 1.013 -0.3962 1.1466 1.0478 14999TIP3 OH2 1570 10.929 3.243 11.381 -0.8001 -0.1801 0.0402 14999TIP3 H1 1571 11.006 3.276 11.334 -1.9359 -0.1914 -1.9293 14999TIP3 H2 1572 10.894 3.174 11.324 -2.1905 -0.2572 0.9507 15000TIP3 OH2 1573 8.768 2.305 4.086 -0.5847 0.6125 0.0326 15000TIP3 H1 1574 8.678 2.323 4.061 -0.5255 0.1850 -0.5063 15000TIP3 H2 1575 8.821 2.351 4.020 -0.4270 -2.1752 -1.9357 15001TIP3 OH2 1576 3.997 9.911 12.987 -0.5300 -0.5304 -0.2792 15001TIP3 H1 1577 3.983 9.820 13.014 -1.3593 0.0232 1.2993 15001TIP3 H2 1578 4.048 9.905 12.906 -0.7464 -2.3961 -0.3166 15002TIP3 OH2 1579 5.199 3.079 10.732 -0.6432 -0.5137 -0.5264 15002TIP3 H1 1580 5.287 3.041 10.737 -1.2521 -1.9227 -0.3543 15002TIP3 H2 1581 5.169 3.056 10.644 -0.9095 -0.1679 -0.5252 15003TIP3 OH2 1582 1.996 1.921 3.646 0.3484 -0.7512 -0.1830 15003TIP3 H1 1583 1.986 1.830 3.674 1.0188 -0.8526 -0.2754 15003TIP3 H2 1584 2.065 1.956 3.703 -0.5939 -0.0088 0.5416 15004TIP3 OH2 1585 9.633 5.807 13.059 0.0005 -0.2593 0.0963 15004TIP3 H1 1586 9.555 5.780 13.108 -0.2873 -1.8034 -1.1190 15004TIP3 H2 1587 9.663 5.886 13.103 -0.8308 -0.9998 2.1094 15005TIP3 OH2 1588 7.793 0.138 2.297 0.1696 0.0273 0.7498 15005TIP3 H1 1589 7.732 0.084 2.347 -0.0907 0.7918 1.2840 15005TIP3 H2 1590 7.739 0.206 2.258 0.6429 0.6162 1.0914 15006TIP3 OH2 1591 7.348 5.955 10.708 0.8988 0.4567 -0.1425 15006TIP3 H1 1592 7.434 5.938 10.669 0.7664 -0.6238 0.0080 15006TIP3 H2 1593 7.289 5.965 10.632 0.6969 -1.3508 -0.2589 15007TIP3 OH2 1594 10.470 7.573 9.120 -0.7876 0.3120 0.1186 15007TIP3 H1 1595 10.486 7.666 9.137 0.8823 -0.2430 2.0418 15007TIP3 H2 1596 10.404 7.548 9.185 -2.2706 0.3886 -1.2883 15008TIP3 OH2 1597 8.515 8.069 1.000 -0.2685 -0.1347 0.5488 15008TIP3 H1 1598 8.599 8.060 1.046 -0.5961 -0.3313 1.1274 15008TIP3 H2 1599 8.518 8.002 0.932 -0.3440 -0.8136 1.1934 15009TIP3 OH2 1600 7.727 1.395 1.408 0.6331 0.0362 0.2772 15009TIP3 H1 1601 7.745 1.446 1.329 -0.1515 -1.9765 -1.2730 15009TIP3 H2 1602 7.688 1.458 1.468 0.9328 1.5535 -1.0316 15010TIP3 OH2 1603 9.056 11.114 1.014 -0.0421 -0.0295 -0.2319 15010TIP3 H1 1604 8.967 11.097 1.046 -1.5340 2.4599 -2.6376 15010TIP3 H2 1605 9.052 11.095 0.920 2.3327 -0.8445 -0.2520 15011TIP3 OH2 1606 2.362 0.899 0.134 0.2953 -0.4260 0.0341 15011TIP3 H1 1607 2.442 0.932 0.175 -0.9016 -0.3947 2.5187 15011TIP3 H2 1608 2.307 0.977 0.123 0.3840 -0.5169 -1.2410 15012TIP3 OH2 1609 5.892 1.354 0.273 -0.6479 -0.1818 -0.1219 15012TIP3 H1 1610 5.849 1.439 0.269 -1.5590 -0.6484 -0.5092 15012TIP3 H2 1611 5.945 1.349 0.194 -3.7014 -1.5623 -2.2753 15013TIP3 OH2 1612 4.394 11.773 4.318 -0.2198 0.0657 0.0464 15013TIP3 H1 1613 4.363 11.788 4.407 0.6625 -0.5005 0.4730 15013TIP3 H2 1614 4.370 11.682 4.299 1.0745 -0.3805 0.3797 15014TIP3 OH2 1615 3.530 1.860 9.504 0.3664 -0.0993 0.3926 15014TIP3 H1 1616 3.496 1.804 9.573 -1.3247 -0.6546 -0.8255 15014TIP3 H2 1617 3.482 1.834 9.425 1.0825 1.5805 -0.6695 15015TIP3 OH2 1618 6.967 8.610 0.517 -0.6434 -0.5111 0.1976 15015TIP3 H1 1619 6.987 8.698 0.551 -1.5900 0.3285 -1.2817 15015TIP3 H2 1620 6.983 8.617 0.423 1.4802 -2.6323 0.3016 15016TIP3 OH2 1621 3.284 0.309 11.509 -0.0854 0.1621 -0.5241 15016TIP3 H1 1622 3.330 0.392 11.519 0.9565 -0.3396 -1.0402 15016TIP3 H2 1623 3.271 0.299 11.414 -0.5843 -0.0727 -0.4392 15017TIP3 OH2 1624 1.310 3.171 2.952 -0.0338 0.5508 -0.2071 15017TIP3 H1 1625 1.323 3.185 3.046 -0.4275 -0.4937 0.0118 15017TIP3 H2 1626 1.219 3.141 2.945 0.3126 -0.3838 -0.8076 15018TIP3 OH2 1627 2.845 10.436 2.355 -0.5387 -0.7058 0.4847 15018TIP3 H1 1628 2.902 10.400 2.287 1.1262 0.1904 1.3479 15018TIP3 H2 1629 2.833 10.528 2.331 1.0093 -0.0755 1.9522 15019TIP3 OH2 1630 6.536 6.031 2.747 0.4819 -0.1950 0.1783 15019TIP3 H1 1631 6.495 6.117 2.735 0.2369 -0.3821 -0.3958 15019TIP3 H2 1632 6.608 6.046 2.808 0.6576 0.4906 -0.1867 15020TIP3 OH2 1633 9.142 10.005 12.463 -0.1820 0.6342 -0.3978 15020TIP3 H1 1634 9.057 10.050 12.466 0.3689 2.0295 -2.8845 15020TIP3 H2 1635 9.124 9.923 12.417 -0.0674 1.3201 -1.7003 15021TIP3 OH2 1636 8.305 8.790 2.761 0.6177 0.4402 0.2916 15021TIP3 H1 1637 8.343 8.728 2.823 0.0114 -0.7062 -0.4448 15021TIP3 H2 1638 8.371 8.797 2.691 1.1375 1.4467 0.8495 15022TIP3 OH2 1639 3.662 0.582 13.122 0.1103 0.1385 0.2570 15022TIP3 H1 1640 3.598 0.649 13.149 0.1606 -0.2960 1.5578 15022TIP3 H2 1641 3.746 0.617 13.152 0.5918 0.8824 -1.7774 15023TIP3 OH2 1642 2.881 0.045 13.000 0.0985 -0.0042 -0.3385 15023TIP3 H1 1643 2.831 0.098 13.063 -0.8947 -0.1203 -1.0027 15023TIP3 H2 1644 2.866 0.088 12.916 2.0770 0.6288 -0.4173 15024TIP3 OH2 1645 0.447 0.882 9.868 0.5382 -0.8490 -0.2226 15024TIP3 H1 1646 0.523 0.909 9.919 -0.8726 -2.1061 2.8355 15024TIP3 H2 1647 0.439 0.788 9.886 -2.3760 -0.5421 0.6354 15025TIP3 OH2 1648 2.447 5.457 10.397 0.3817 -0.2687 0.0748 15025TIP3 H1 1649 2.530 5.410 10.408 -0.8192 -2.4982 0.3189 15025TIP3 H2 1650 2.402 5.408 10.328 -0.5622 1.1717 -0.3561 15026TIP3 OH2 1651 1.068 9.250 9.219 0.5055 0.2875 0.1097 15026TIP3 H1 1652 1.032 9.270 9.305 0.1620 -1.4594 0.4039 15026TIP3 H2 1653 1.038 9.161 9.200 -0.0450 0.8977 -2.1415 15027TIP3 OH2 1654 6.928 5.326 0.936 0.9611 0.4819 -0.1612 15027TIP3 H1 1655 7.001 5.340 0.997 0.2920 -0.7877 0.9830 15027TIP3 H2 1656 6.851 5.318 0.992 0.4672 -1.7506 -1.0450 15028TIP3 OH2 1657 3.073 1.076 1.614 0.0536 0.1666 0.4533 15028TIP3 H1 1658 3.006 1.108 1.554 1.2952 -0.4939 -1.3635 15028TIP3 H2 1659 3.044 0.987 1.635 -0.0074 0.1323 0.2320 15029TIP3 OH2 1660 8.427 6.705 10.486 0.0091 -0.1710 -0.0564 15029TIP3 H1 1661 8.368 6.671 10.553 0.3228 -1.6369 -0.4797 15029TIP3 H2 1662 8.401 6.796 10.475 0.3450 0.3217 2.4825 15030TIP3 OH2 1663 11.826 8.069 2.929 0.4468 0.4584 -0.1528 15030TIP3 H1 1664 11.735 8.071 2.902 0.6014 0.7981 -0.6565 15030TIP3 H2 1665 11.828 8.010 3.004 -0.0293 -0.2854 -0.7181 15031TIP3 OH2 1666 2.587 5.505 9.301 0.4891 0.1441 0.1859 15031TIP3 H1 1667 2.642 5.552 9.363 0.0196 2.7485 -1.2413 15031TIP3 H2 1668 2.631 5.516 9.216 -0.6144 -0.3973 -0.4790 15032TIP3 OH2 1669 9.147 4.487 3.873 -0.1314 -0.0923 0.0377 15032TIP3 H1 1670 9.226 4.525 3.834 -0.3241 1.4822 1.0617 15032TIP3 H2 1671 9.178 4.442 3.951 0.0913 -2.1212 -1.1595 15033TIP3 OH2 1672 2.856 2.506 1.119 -0.7494 0.6787 0.2131 15033TIP3 H1 1673 2.927 2.501 1.054 -2.8045 2.3768 -2.3790 15033TIP3 H2 1674 2.822 2.417 1.125 -0.8039 0.5518 -1.4858 15034TIP3 OH2 1675 4.257 1.593 8.915 -0.1477 1.0538 -0.2751 15034TIP3 H1 1676 4.224 1.677 8.947 -2.4164 0.5603 -1.1791 15034TIP3 H2 1677 4.341 1.614 8.874 0.3381 2.5044 1.3422 15035TIP3 OH2 1678 3.662 5.737 4.388 0.0203 -0.3801 0.0007 15035TIP3 H1 1679 3.613 5.695 4.317 0.6869 -2.7501 0.8522 15035TIP3 H2 1680 3.614 5.714 4.468 1.1927 -0.7303 0.6277 15036TIP3 OH2 1681 1.378 8.439 12.065 0.6533 -0.1173 -0.5383 15036TIP3 H1 1682 1.436 8.451 11.990 0.0549 -0.9207 -1.1454 15036TIP3 H2 1683 1.436 8.415 12.137 1.2365 0.7153 -0.7090 15037TIP3 OH2 1684 9.898 6.610 0.653 -0.2830 -0.2365 -0.9961 15037TIP3 H1 1685 9.851 6.672 0.597 -0.2103 -0.7774 -1.6613 15037TIP3 H2 1686 9.961 6.665 0.700 -0.5572 0.2704 -1.2052 15038TIP3 OH2 1687 2.183 5.719 11.502 0.3779 -0.3820 0.2235 15038TIP3 H1 1688 2.277 5.737 11.498 0.3491 0.5444 2.3901 15038TIP3 H2 1689 2.144 5.777 11.436 1.3378 -1.2576 -1.1715 15039TIP3 OH2 1690 9.142 9.968 8.746 0.7618 0.0118 0.2498 15039TIP3 H1 1691 9.048 9.950 8.746 0.8216 -0.3263 0.6063 15039TIP3 H2 1692 9.171 9.939 8.833 1.3664 -0.7770 -0.2037 15040TIP3 OH2 1693 7.184 9.950 0.217 -0.7128 0.0226 0.1119 15040TIP3 H1 1694 7.176 9.946 0.312 -0.2747 -1.3965 0.1147 15040TIP3 H2 1695 7.116 9.890 0.186 0.1751 -0.7360 -0.4015 15041TIP3 OH2 1696 0.870 4.569 9.115 0.1440 0.3173 0.4231 15041TIP3 H1 1697 0.849 4.512 9.040 0.6756 -0.8694 1.1437 15041TIP3 H2 1698 0.788 4.573 9.164 0.2215 -0.1956 0.5997 15042TIP3 OH2 1699 9.600 8.204 13.034 -0.3079 0.2061 0.3435 15042TIP3 H1 1700 9.563 8.128 12.989 0.6717 0.9112 -1.8001 15042TIP3 H2 1701 9.602 8.179 13.127 0.6276 -2.6613 -0.3511 15043TIP3 OH2 1702 3.188 8.468 12.658 -0.7305 0.2390 0.4022 15043TIP3 H1 1703 3.230 8.509 12.582 0.8645 -1.1280 0.4832 15043TIP3 H2 1704 3.097 8.457 12.632 -0.4772 0.8782 -0.8462 15044TIP3 OH2 1705 3.064 9.416 12.920 -0.2577 -0.4451 -0.5558 15044TIP3 H1 1706 3.009 9.338 12.906 -1.4357 0.3197 -0.3754 15044TIP3 H2 1707 3.090 9.411 13.012 -1.2661 -0.0735 -0.2330 15045TIP3 OH2 1708 4.240 9.074 3.498 -0.2847 -0.0962 0.0302 15045TIP3 H1 1709 4.226 8.993 3.547 -0.0799 -1.1199 -1.5270 15045TIP3 H2 1710 4.211 9.053 3.409 0.4606 1.3235 -0.5737 15046TIP3 OH2 1711 7.032 4.673 11.088 0.3245 -0.0610 -0.0414 15046TIP3 H1 1712 7.052 4.611 11.018 -0.1735 -0.9722 0.6143 15046TIP3 H2 1713 7.116 4.687 11.132 0.2282 -1.1933 0.5350 15047TIP3 OH2 1714 4.075 7.592 12.891 -0.0685 0.1090 0.0825 15047TIP3 H1 1715 4.090 7.579 12.985 0.0455 -0.3714 -0.0005 15047TIP3 H2 1716 4.098 7.683 12.875 -2.1389 0.8457 0.9473 15048TIP3 OH2 1717 10.289 4.612 12.865 -0.6981 -0.0158 0.7796 15048TIP3 H1 1718 10.253 4.660 12.940 -1.3311 2.2150 -0.8535 15048TIP3 H2 1719 10.380 4.595 12.888 -0.3582 2.3079 1.3252 15049TIP3 OH2 1720 2.436 6.187 9.826 -0.4382 -0.3578 -0.0284 15049TIP3 H1 1721 2.478 6.104 9.803 -0.9466 -0.5054 -0.4399 15049TIP3 H2 1722 2.508 6.245 9.851 -0.0971 -0.9682 0.3905 15050TIP3 OH2 1723 1.801 11.306 1.955 -0.0942 -0.4692 -0.2171 15050TIP3 H1 1724 1.732 11.369 1.980 0.3252 -0.1038 0.0403 15050TIP3 H2 1725 1.866 11.314 2.025 -0.6580 -2.1756 0.5430 15051TIP3 OH2 1726 2.915 4.297 11.005 0.2282 -0.4559 0.3215 15051TIP3 H1 1727 2.907 4.353 10.928 0.5537 -1.2241 -0.2885 15051TIP3 H2 1728 2.995 4.328 11.049 0.6382 -0.6901 -0.2368 15052TIP3 OH2 1729 3.385 5.603 11.338 0.1166 0.6203 -0.9451 15052TIP3 H1 1730 3.397 5.557 11.254 -0.8141 -1.4355 -0.0355 15052TIP3 H2 1731 3.291 5.611 11.347 0.1466 -0.2875 0.4224 15053TIP3 OH2 1732 2.216 4.567 12.342 0.3322 -0.1013 -1.3440 15053TIP3 H1 1733 2.190 4.480 12.311 0.0940 -1.0757 1.3524 15053TIP3 H2 1734 2.288 4.592 12.284 -0.4030 -1.5189 -2.9639 15054TIP3 OH2 1735 4.690 3.205 11.424 -0.5019 -1.2669 0.3299 15054TIP3 H1 1736 4.595 3.194 11.420 -0.9612 2.0416 -0.2647 15054TIP3 H2 1737 4.705 3.253 11.505 -0.0252 2.4538 -1.7262 15055TIP3 OH2 1738 10.935 1.960 1.221 0.2015 -0.2858 0.2054 15055TIP3 H1 1739 10.952 1.913 1.139 1.0498 0.0145 0.1897 15055TIP3 H2 1740 10.926 1.892 1.287 0.7769 -0.4986 0.0716 15056TIP3 OH2 1741 0.289 11.724 9.512 0.0207 0.0542 0.0712 15056TIP3 H1 1742 0.207 11.773 9.522 0.4519 1.1309 -1.3301 15056TIP3 H2 1743 0.285 11.688 9.424 0.6414 -0.6881 0.3411 15057TIP3 OH2 1744 4.698 3.563 13.004 0.0568 -0.0866 0.4145 15057TIP3 H1 1745 4.737 3.639 13.048 1.2283 0.3580 -1.2818 15057TIP3 H2 1746 4.641 3.600 12.937 -0.9987 -0.7465 0.9163 15058TIP3 OH2 1747 9.976 5.765 3.586 -0.5367 0.0618 0.0782 15058TIP3 H1 1748 9.968 5.834 3.520 -0.8909 0.6178 0.6923 15058TIP3 H2 1749 9.892 5.719 3.584 -0.6767 0.2964 0.3672 15059TIP3 OH2 1750 10.028 0.079 2.170 -0.3580 -0.2912 0.1922 15059TIP3 H1 1751 10.076 0.161 2.168 -1.3247 0.2607 -1.0828 15059TIP3 H2 1752 10.066 0.026 2.100 0.0035 -0.8163 0.7618 15060TIP3 OH2 1753 6.092 1.640 9.295 0.1629 -0.2295 -0.1759 15060TIP3 H1 1754 6.035 1.698 9.244 -0.6991 -1.2053 -0.3660 15060TIP3 H2 1755 6.154 1.606 9.232 1.6127 1.5464 0.2019 15061TIP3 OH2 1756 4.068 7.826 13.081 -0.6072 0.5066 -0.2586 15061TIP3 H1 1757 4.096 7.792 13.166 0.7617 0.8223 -0.5606 15061TIP3 H2 1758 4.007 7.897 13.102 0.8787 1.6055 0.5300 15062TIP3 OH2 1759 9.001 5.506 2.160 0.0944 0.3750 0.6150 15062TIP3 H1 1760 9.069 5.466 2.106 -0.7293 -0.2995 0.0502 15062TIP3 H2 1761 8.924 5.509 2.103 -1.1471 -1.4847 2.1061 15063TIP3 OH2 1762 8.330 5.369 1.724 0.4262 -0.6886 0.4904 15063TIP3 H1 1763 8.390 5.320 1.668 0.6790 -1.5114 1.4395 15063TIP3 H2 1764 8.252 5.383 1.671 0.3690 -2.0924 0.1667 15064TIP3 OH2 1765 6.407 1.252 10.607 -0.2386 0.1010 0.4032 15064TIP3 H1 1766 6.354 1.173 10.601 -0.8679 0.6317 -1.6974 15064TIP3 H2 1767 6.366 1.314 10.546 0.5550 1.8682 1.5638 15065TIP3 OH2 1768 5.402 2.805 2.595 -0.0345 -0.4452 -0.2196 15065TIP3 H1 1769 5.320 2.847 2.623 0.7446 0.3822 0.9634 15065TIP3 H2 1770 5.377 2.716 2.570 -1.1325 -0.6064 1.2970 15066TIP3 OH2 1771 0.985 4.235 1.721 0.5166 0.0733 0.0820 15066TIP3 H1 1772 0.968 4.275 1.806 0.8816 -1.1472 0.7527 15066TIP3 H2 1773 0.905 4.249 1.671 -0.1689 -0.2504 1.0596 15067TIP3 OH2 1774 11.292 3.334 2.005 0.0269 0.0320 -0.0639 15067TIP3 H1 1775 11.311 3.268 2.072 -1.0088 0.3055 0.5247 15067TIP3 H2 1776 11.345 3.410 2.029 0.9220 -0.4273 -0.5192 15068TIP3 OH2 1777 5.658 1.711 9.077 -0.5543 -0.0613 -0.4279 15068TIP3 H1 1778 5.638 1.779 9.012 1.2107 0.4648 -0.4814 15068TIP3 H2 1779 5.631 1.629 9.034 -0.5209 0.3905 -1.3437 15069TIP3 OH2 1780 11.572 8.208 2.269 -0.2433 -0.6080 -0.2083 15069TIP3 H1 1781 11.614 8.207 2.354 -0.6600 -0.0079 0.0114 15069TIP3 H2 1782 11.485 8.170 2.284 0.4063 -2.4344 -0.7800 15070TIP3 OH2 1783 0.109 0.191 1.742 -0.9480 0.1131 0.3057 15070TIP3 H1 1784 0.064 0.218 1.662 -0.0558 1.5404 0.2560 15070TIP3 H2 1785 0.120 0.272 1.792 4.3078 0.6082 -1.0778 15071TIP3 OH2 1786 0.506 10.464 9.323 -0.2884 0.0354 0.5559 15071TIP3 H1 1787 0.522 10.413 9.244 1.4857 -0.8763 1.4259 15071TIP3 H2 1788 0.540 10.409 9.394 -0.8353 1.2807 1.8345 15072TIP3 OH2 1789 5.648 9.386 9.995 -0.3850 0.1199 -0.4903 15072TIP3 H1 1790 5.676 9.459 9.941 -0.0643 0.2135 -0.1990 15072TIP3 H2 1791 5.596 9.426 10.065 0.4910 0.1649 0.1507 15073TIP3 OH2 1792 10.374 6.536 2.845 -0.0381 0.3748 -0.0495 15073TIP3 H1 1793 10.355 6.507 2.934 -1.8062 0.5868 -0.3220 15073TIP3 H2 1794 10.306 6.602 2.827 -0.2432 -0.2814 -1.8438 15074TIP3 OH2 1795 1.080 10.005 1.734 0.0309 -0.1932 0.0610 15074TIP3 H1 1796 1.153 9.963 1.779 0.3130 -0.3224 -0.5053 15074TIP3 H2 1797 1.110 10.014 1.644 -0.9751 -0.9965 -0.3720 15075TIP3 OH2 1798 7.177 9.882 0.475 0.6323 0.1705 0.6170 15075TIP3 H1 1799 7.260 9.875 0.524 -0.1988 -0.2734 2.0271 15075TIP3 H2 1800 7.114 9.915 0.539 -0.3924 0.0694 -0.3144 15076TIP3 OH2 1801 8.302 1.541 11.454 -0.1387 0.0833 -0.5382 15076TIP3 H1 1802 8.236 1.538 11.385 -0.1171 -1.8340 -0.5527 15076TIP3 H2 1803 8.270 1.478 11.519 -0.1097 1.7742 1.1918 15077TIP3 OH2 1804 6.155 9.369 10.590 -0.3187 0.2400 0.1555 15077TIP3 H1 1805 6.216 9.438 10.561 2.3317 -2.0522 -0.1339 15077TIP3 H2 1806 6.068 9.410 10.583 1.0874 3.5486 0.1197 15078TIP3 OH2 1807 2.651 1.442 12.453 0.0090 0.2920 -0.6038 15078TIP3 H1 1808 2.742 1.414 12.447 0.1488 0.2443 1.1866 15078TIP3 H2 1809 2.652 1.534 12.427 0.5590 0.2593 -0.7029 15079TIP3 OH2 1810 9.533 6.904 3.564 -0.3121 -0.3872 -0.0745 15079TIP3 H1 1811 9.562 6.893 3.474 4.1260 -1.2755 1.1712 15079TIP3 H2 1812 9.535 6.816 3.601 -0.2422 0.1580 1.3016 15080TIP3 OH2 1813 5.430 1.740 0.031 -0.0556 0.6499 -0.6885 15080TIP3 H1 1814 5.493 1.775 -0.031 0.6222 2.5166 0.9606 15080TIP3 H2 1815 5.483 1.715 0.107 -0.9739 -0.6350 -0.4392 15081TIP3 OH2 1816 7.675 4.099 10.991 0.2146 0.0153 -0.1349 15081TIP3 H1 1817 7.737 4.167 11.015 1.2609 -1.2178 0.8007 15081TIP3 H2 1818 7.615 4.141 10.929 1.3197 1.5341 -0.2149 15082TIP3 OH2 1819 3.283 0.317 12.202 -0.6020 -0.3115 0.3958 15082TIP3 H1 1820 3.283 0.406 12.168 -0.1651 -0.5977 -0.3835 15082TIP3 H2 1821 3.356 0.314 12.263 0.7612 -0.6993 -1.1745 15083TIP3 OH2 1822 10.349 10.937 3.179 -0.4911 -0.6068 0.4053 15083TIP3 H1 1823 10.321 10.858 3.132 0.5091 -0.8184 0.1456 15083TIP3 H2 1824 10.338 10.915 3.271 -0.1965 -1.0739 0.3368 15084TIP3 OH2 1825 6.115 8.823 11.490 0.6941 -0.5390 0.3759 15084TIP3 H1 1826 6.029 8.863 11.483 0.9058 -0.0257 0.6584 15084TIP3 H2 1827 6.117 8.758 11.420 1.8990 2.7755 -2.9882 15085TIP3 OH2 1828 11.515 7.951 3.240 -0.0248 0.2773 0.3458 15085TIP3 H1 1829 11.496 8.034 3.283 0.4587 0.1474 0.8243 15085TIP3 H2 1830 11.491 7.885 3.305 -2.2531 -0.0587 -0.7226 15086TIP3 OH2 1831 1.929 6.907 10.634 0.4573 -0.7721 -0.4179 15086TIP3 H1 1832 1.996 6.956 10.586 -1.1260 0.6579 -1.2513 15086TIP3 H2 1833 1.977 6.864 10.705 1.8624 2.5886 0.8350 15087TIP3 OH2 1834 1.474 11.360 10.041 -0.2704 0.3277 0.3463 15087TIP3 H1 1835 1.399 11.419 10.041 -1.8344 -1.5676 0.1849 15087TIP3 H2 1836 1.482 11.333 10.133 -1.1821 -1.1152 0.0263 15088TIP3 OH2 1837 3.743 4.276 2.080 0.4680 -0.0654 0.3421 15088TIP3 H1 1838 3.670 4.272 2.018 0.5306 -1.3534 0.3260 15088TIP3 H2 1839 3.701 4.291 2.165 0.3695 1.4956 0.0523 15089TIP3 OH2 1840 1.553 11.222 10.280 -0.0097 -0.1801 -0.3673 15089TIP3 H1 1841 1.630 11.171 10.257 0.0351 -1.1259 1.6364 15089TIP3 H2 1842 1.480 11.160 10.273 -0.1704 -0.1133 0.5491 15090TIP3 OH2 1843 4.728 7.924 12.209 -0.1728 0.1666 -0.1290 15090TIP3 H1 1844 4.658 7.936 12.145 1.4262 0.7142 -1.8682 15090TIP3 H2 1845 4.685 7.933 12.294 -2.0630 1.3002 -1.1379 15091TIP3 OH2 1846 8.188 5.830 3.857 -0.0604 0.4418 0.2158 15091TIP3 H1 1847 8.254 5.834 3.926 1.4805 -2.1279 -0.9382 15091TIP3 H2 1848 8.233 5.864 3.779 -1.0501 1.2823 -0.0055 15092TIP3 OH2 1849 7.315 11.012 1.359 -0.2198 0.4640 -0.0126 15092TIP3 H1 1850 7.278 11.030 1.272 1.3791 0.5179 -0.7089 15092TIP3 H2 1851 7.395 10.964 1.341 -1.5601 -2.6056 1.5814 15093TIP3 OH2 1852 8.029 7.779 12.090 -0.7485 0.1980 -0.5200 15093TIP3 H1 1853 7.997 7.740 12.171 -1.7082 1.4648 -0.2432 15093TIP3 H2 1854 8.076 7.858 12.119 -3.0937 1.9817 -1.2217 15094TIP3 OH2 1855 3.994 5.685 10.829 0.3493 0.3740 -0.6591 15094TIP3 H1 1856 4.022 5.684 10.738 -0.3295 1.2613 -0.8892 15094TIP3 H2 1857 3.933 5.612 10.836 2.2486 -1.2774 -0.2730 15095TIP3 OH2 1858 2.636 10.561 12.728 0.1576 0.2937 -0.1392 15095TIP3 H1 1859 2.661 10.485 12.781 2.0407 0.5390 -0.6089 15095TIP3 H2 1860 2.595 10.523 12.650 -1.3942 -0.1131 0.8406 15096TIP3 OH2 1861 5.443 5.242 11.438 -0.2291 0.3384 0.4234 15096TIP3 H1 1862 5.506 5.252 11.367 0.6275 0.3910 1.1765 15096TIP3 H2 1863 5.365 5.205 11.395 -0.1652 1.4697 -0.7432 15097TIP3 OH2 1864 0.997 4.976 10.369 -0.2592 -0.1827 -0.7037 15097TIP3 H1 1865 1.090 5.000 10.373 -0.7434 1.6487 0.4105 15097TIP3 H2 1866 0.966 4.985 10.459 -1.4930 -0.9947 -1.0249 15098TIP3 OH2 1867 4.873 10.482 12.199 0.2653 -0.0210 0.4808 15098TIP3 H1 1868 4.810 10.467 12.270 -0.3225 -1.9112 -0.3791 15098TIP3 H2 1869 4.956 10.501 12.244 -0.9658 3.3201 1.6572 15099TIP3 OH2 1870 0.189 0.149 12.737 0.7359 0.0880 -0.8267 15099TIP3 H1 1871 0.176 0.090 12.811 -1.2687 1.7508 0.2772 15099TIP3 H2 1872 0.247 0.217 12.771 -1.0168 1.4179 -0.3486 15100TIP3 OH2 1873 1.874 1.768 8.938 -0.1665 0.0040 -0.6936 15100TIP3 H1 1874 1.966 1.787 8.917 -0.1427 -0.3011 -0.8598 15100TIP3 H2 1875 1.872 1.674 8.953 -0.2706 0.1374 0.2090 15101TIP3 OH2 1876 7.018 10.123 12.680 0.1508 0.1855 -0.0949 15101TIP3 H1 1877 6.972 10.041 12.661 0.5711 -0.3086 0.9023 15101TIP3 H2 1878 6.950 10.183 12.711 0.1443 -0.5583 1.4282 15102TIP3 OH2 1879 7.292 8.116 1.728 0.1069 0.4260 -0.4142 15102TIP3 H1 1880 7.255 8.175 1.662 0.7068 -1.2466 -2.3757 15102TIP3 H2 1881 7.378 8.154 1.748 0.4625 0.2920 -1.6109 15103TIP3 OH2 1882 3.881 0.354 10.153 -0.2509 -0.1405 0.6873 15103TIP3 H1 1883 3.908 0.394 10.070 -1.8998 -0.6800 -0.1692 15103TIP3 H2 1884 3.865 0.428 10.211 -2.0374 0.4520 -0.4695 15104TIP3 OH2 1885 9.139 8.054 11.513 -0.1152 -0.6660 -0.1174 15104TIP3 H1 1886 9.058 8.056 11.462 -0.2393 0.1865 0.0879 15104TIP3 H2 1887 9.110 8.058 11.604 0.1399 -0.7836 -0.0321 15105TIP3 OH2 1888 3.197 3.618 3.984 0.3742 0.1617 0.2878 15105TIP3 H1 1889 3.116 3.662 4.011 -0.0326 -0.1331 -0.4158 15105TIP3 H2 1890 3.174 3.525 3.979 0.0981 0.2900 -2.0625 15106TIP3 OH2 1891 5.290 1.959 11.033 0.5378 -0.0954 0.5532 15106TIP3 H1 1892 5.357 1.896 11.007 0.7266 0.1136 0.5331 15106TIP3 H2 1893 5.207 1.914 11.017 0.6276 0.1682 -0.7880 15107TIP3 OH2 1894 10.475 10.136 0.398 0.4356 0.9883 0.1589 15107TIP3 H1 1895 10.509 10.047 0.409 -0.7203 0.1345 -2.3597 15107TIP3 H2 1896 10.542 10.181 0.347 -0.0053 0.7966 -0.6097 15108TIP3 OH2 1897 2.977 9.619 10.189 0.1341 0.0221 -0.1129 15108TIP3 H1 1898 3.015 9.635 10.275 1.5224 1.3755 -0.9260 15108TIP3 H2 1899 3.030 9.549 10.152 1.0233 1.0012 -0.7311 15109TIP3 OH2 1900 0.761 8.903 1.151 0.1909 -0.2976 0.9173 15109TIP3 H1 1901 0.792 8.877 1.237 1.4983 -0.4364 0.4223 15109TIP3 H2 1902 0.775 8.998 1.148 -0.8260 -0.1249 1.2279 15110TIP3 OH2 1903 2.091 1.861 12.634 -0.0914 0.3824 0.1007 15110TIP3 H1 1904 2.095 1.817 12.549 0.0885 2.5225 -1.0651 15110TIP3 H2 1905 2.180 1.893 12.649 -0.5951 1.9139 -0.0118 15111TIP3 OH2 1906 9.284 10.904 3.095 0.7079 -0.1661 0.4072 15111TIP3 H1 1907 9.195 10.877 3.073 1.0591 -1.7289 0.7464 15111TIP3 H2 1908 9.328 10.822 3.121 1.1623 1.0105 3.9467 15112TIP3 OH2 1909 6.194 2.817 12.135 1.0503 0.1229 -0.5892 15112TIP3 H1 1910 6.280 2.857 12.121 1.1251 -0.1632 -0.9828 15112TIP3 H2 1911 6.137 2.890 12.161 1.6062 0.1686 0.5431 15113TIP3 OH2 1912 1.608 5.129 1.017 -0.0105 0.3573 -0.2735 15113TIP3 H1 1913 1.640 5.039 1.016 -1.9795 -0.3907 -1.9970 15113TIP3 H2 1914 1.633 5.162 1.104 3.2905 -0.8254 -0.6417 15114TIP3 OH2 1915 5.108 6.430 13.080 -0.8058 0.0450 -0.5204 15114TIP3 H1 1916 5.155 6.490 13.022 -1.6556 -0.9268 -2.2918 15114TIP3 H2 1917 5.120 6.467 13.168 1.0716 1.2101 -1.2093 15115TIP3 OH2 1918 5.266 9.847 12.093 0.5564 -0.0719 -0.1225 15115TIP3 H1 1919 5.194 9.808 12.142 1.3620 -1.1195 0.2858 15115TIP3 H2 1920 5.224 9.902 12.027 -0.5794 0.2563 0.8326 15116TIP3 OH2 1921 10.021 5.291 1.733 0.4483 0.0841 0.0423 15116TIP3 H1 1922 9.993 5.351 1.802 0.3778 1.3931 -1.0858 15116TIP3 H2 1923 10.096 5.245 1.770 -0.7240 -0.6179 1.6679 15117TIP3 OH2 1924 6.142 0.372 1.979 -0.0820 0.2979 -0.3302 15117TIP3 H1 1925 6.194 0.335 2.051 -0.5101 0.5898 0.1377 15117TIP3 H2 1926 6.198 0.363 1.902 0.5866 0.4334 0.1288 15118TIP3 OH2 1927 6.524 1.765 8.976 -0.3043 0.1117 0.0254 15118TIP3 H1 1928 6.616 1.748 8.954 0.3478 1.4996 1.5168 15118TIP3 H2 1929 6.494 1.684 9.018 -0.2810 -0.9324 -1.8406 15119TIP3 OH2 1930 4.030 5.745 3.450 0.7966 0.1375 0.1251 15119TIP3 H1 1931 3.940 5.724 3.423 0.9151 1.2843 -1.2556 15119TIP3 H2 1932 4.080 5.667 3.428 0.6447 0.5658 -1.8766 15120TIP3 OH2 1933 9.959 3.765 2.315 0.6129 -0.3904 0.4082 15120TIP3 H1 1934 9.881 3.767 2.371 1.0027 -1.0091 0.9944 15120TIP3 H2 1935 10.029 3.737 2.374 0.8805 -1.8362 -0.5490 15121TIP3 OH2 1936 11.635 0.746 10.371 0.7061 -0.5054 0.4336 15121TIP3 H1 1937 11.627 0.837 10.342 0.6739 -0.8647 -0.7670 15121TIP3 H2 1938 11.708 0.711 10.319 1.4421 -0.8745 1.6827 15122TIP3 OH2 1939 4.419 11.312 4.027 0.0248 0.2893 0.0094 15122TIP3 H1 1940 4.456 11.368 3.959 0.2348 2.6748 1.9606 15122TIP3 H2 1941 4.475 11.234 4.026 0.9529 0.9345 -1.5140 15123TIP3 OH2 1942 2.243 8.360 10.044 0.2553 0.0308 0.0964 15123TIP3 H1 1943 2.314 8.320 10.095 1.3524 1.5494 -0.1385 15123TIP3 H2 1944 2.215 8.292 9.983 2.4451 -0.2353 -0.7026 15124TIP3 OH2 1945 9.335 3.972 11.958 -0.7797 0.5793 0.1894 15124TIP3 H1 1946 9.369 3.999 12.043 -1.0167 0.3442 0.3614 15124TIP3 H2 1947 9.331 4.053 11.908 -0.6946 0.7301 0.4229 15125TIP3 OH2 1948 9.252 10.503 12.941 -0.1487 -0.4566 -0.2013 15125TIP3 H1 1949 9.347 10.500 12.953 -0.3528 0.4548 2.1924 15125TIP3 H2 1950 9.228 10.592 12.967 -1.7833 -1.0818 0.5716 15126TIP3 OH2 1951 2.060 5.336 11.816 -0.2699 -0.6397 -0.1480 15126TIP3 H1 1952 2.086 5.255 11.773 -1.2014 -1.4860 0.7936 15126TIP3 H2 1953 2.099 5.330 11.903 -0.6505 -0.2575 0.0530 15127TIP3 OH2 1954 5.056 2.944 11.686 0.6637 -0.3040 0.1135 15127TIP3 H1 1955 5.033 3.017 11.630 0.6543 -0.8190 -0.5635 15127TIP3 H2 1956 4.994 2.950 11.760 -0.6230 -0.7463 -0.8911 15128TIP3 OH2 1957 7.962 2.010 9.945 0.5660 0.3348 1.0487 15128TIP3 H1 1958 8.007 1.980 10.024 -0.3733 -0.1174 1.4165 15128TIP3 H2 1959 7.915 2.089 9.972 0.1378 0.1063 0.9778 15129TIP3 OH2 1960 4.679 4.389 1.821 0.2466 0.2895 0.2436 15129TIP3 H1 1961 4.610 4.355 1.878 0.5525 -2.1420 -0.7231 15129TIP3 H2 1962 4.664 4.483 1.820 -1.5804 0.0958 1.9442 15130TIP3 OH2 1963 11.114 4.613 9.200 -0.5471 0.1008 -0.0950 15130TIP3 H1 1964 11.169 4.537 9.185 -1.4442 -0.5772 -0.0366 15130TIP3 H2 1965 11.175 4.685 9.215 0.3142 -0.4107 -1.0844 15131TIP3 OH2 1966 9.152 1.256 1.431 0.0244 -0.4465 -0.8056 15131TIP3 H1 1967 9.058 1.253 1.446 -0.0886 0.0511 -1.3814 15131TIP3 H2 1968 9.171 1.349 1.414 0.9311 -0.1946 1.2520 15132TIP3 OH2 1969 5.813 6.954 9.376 -0.0333 0.2733 -0.5604 15132TIP3 H1 1970 5.875 7.027 9.379 2.8602 -1.9935 -0.6702 15132TIP3 H2 1971 5.790 6.945 9.283 -1.5889 1.8343 -0.3877 15133TIP3 OH2 1972 0.378 11.049 3.246 -0.1363 -0.2003 0.4416 15133TIP3 H1 1973 0.333 10.970 3.214 3.0659 -2.3394 0.7464 15133TIP3 H2 1974 0.415 11.089 3.167 0.8271 -0.8015 0.5722 15134TIP3 OH2 1975 3.603 7.882 2.110 -0.0678 0.1889 -1.0899 15134TIP3 H1 1976 3.551 7.806 2.133 1.8839 -0.8587 0.1512 15134TIP3 H2 1977 3.626 7.922 2.194 -0.2221 1.5650 -1.6769 15135TIP3 OH2 1978 9.532 11.736 12.237 -0.7098 0.0407 1.1597 15135TIP3 H1 1979 9.617 11.768 12.206 -0.9947 0.1736 0.4983 15135TIP3 H2 1980 9.509 11.666 12.176 -2.2522 1.6788 -0.2727 15136TIP3 OH2 1981 9.884 0.505 2.360 -0.0566 0.3428 0.2557 15136TIP3 H1 1982 9.920 0.594 2.356 1.4820 -0.2499 0.4461 15136TIP3 H2 1983 9.789 0.518 2.356 0.0909 2.0515 1.2326 15137TIP3 OH2 1984 9.333 2.956 11.523 0.1663 0.3771 0.0652 15137TIP3 H1 1985 9.355 2.895 11.452 0.6629 -1.4341 1.6942 15137TIP3 H2 1986 9.241 2.977 11.508 -0.0894 -0.9933 -0.4185 15138TIP3 OH2 1987 11.435 5.715 12.105 -0.6591 0.3116 -0.1546 15138TIP3 H1 1988 11.460 5.733 12.196 0.0635 1.2393 -0.5125 15138TIP3 H2 1989 11.445 5.620 12.095 0.8763 0.3941 0.2926 15139TIP3 OH2 1990 4.226 3.470 1.984 0.8198 -0.1872 0.8903 15139TIP3 H1 1991 4.255 3.469 1.893 -0.0321 0.4500 0.5979 15139TIP3 H2 1992 4.142 3.424 1.983 0.4540 0.4579 1.2200 15140TIP3 OH2 1993 6.275 11.199 2.435 -0.3656 -0.1208 0.6559 15140TIP3 H1 1994 6.330 11.208 2.357 -0.9774 0.8663 0.3208 15140TIP3 H2 1995 6.237 11.111 2.427 0.5509 -0.5114 0.4973 15141TIP3 OH2 1996 2.799 10.057 4.370 0.2931 0.7877 -0.3431 15141TIP3 H1 1997 2.855 9.994 4.415 -1.4787 -0.9776 -0.4896 15141TIP3 H2 1998 2.796 10.133 4.429 1.4847 0.2660 0.4249 15142TIP3 OH2 1999 8.914 0.936 10.352 0.2318 0.3473 -0.2521 15142TIP3 H1 2000 8.864 1.017 10.352 0.0717 0.2715 -1.4049 15142TIP3 H2 2001 8.887 0.891 10.432 1.3977 2.0426 1.1683 15143TIP3 OH2 2002 3.849 7.802 11.366 -0.4811 0.0352 -0.1825 15143TIP3 H1 2003 3.883 7.891 11.355 -0.5739 -0.0561 -1.3730 15143TIP3 H2 2004 3.897 7.767 11.441 0.6399 0.5755 -0.6278 15144TIP3 OH2 2005 0.766 4.009 4.163 -0.4077 -0.0635 -0.1959 15144TIP3 H1 2006 0.728 3.922 4.176 2.4709 -1.2195 1.2388 15144TIP3 H2 2007 0.729 4.062 4.235 -0.5147 -0.7013 0.2270 15145TIP3 OH2 2008 8.970 9.140 2.797 0.2406 0.0106 -0.2993 15145TIP3 H1 2009 9.044 9.176 2.845 0.5354 -1.5490 0.5081 15145TIP3 H2 2010 8.933 9.214 2.749 0.7125 1.3712 1.3489 15146TIP3 OH2 2011 4.524 3.972 11.784 0.3359 0.3308 0.0178 15146TIP3 H1 2012 4.542 3.885 11.750 1.4947 0.3250 0.6088 15146TIP3 H2 2013 4.581 3.981 11.861 0.0789 1.5148 0.0968 15147TIP3 OH2 2014 2.298 3.780 12.113 -0.7892 0.6031 -0.2558 15147TIP3 H1 2015 2.367 3.810 12.054 -1.0636 1.1808 -0.2971 15147TIP3 H2 2016 2.322 3.815 12.198 -0.5221 -0.0230 -0.0720 15148TIP3 OH2 2017 6.058 8.411 0.807 -0.5499 0.4220 -0.4738 15148TIP3 H1 2018 6.007 8.371 0.878 -0.4124 0.9428 -0.0757 15148TIP3 H2 2019 5.996 8.469 0.762 -0.9792 -0.8413 -1.5791 15149TIP3 OH2 2020 7.886 6.563 1.451 0.1577 -0.5693 -0.2412 15149TIP3 H1 2021 7.970 6.579 1.407 -0.5366 -1.1240 -1.8500 15149TIP3 H2 2022 7.821 6.571 1.381 -0.8858 -2.9060 0.3532 15150TIP3 OH2 2023 6.465 7.996 1.306 0.3550 0.0249 -0.4078 15150TIP3 H1 2024 6.389 8.055 1.309 -0.3774 -0.8798 -0.9666 15150TIP3 H2 2025 6.540 8.055 1.294 -0.4258 0.8098 -1.6680 15151TIP3 OH2 2026 2.622 6.770 2.775 0.0075 0.0183 -0.0336 15151TIP3 H1 2027 2.685 6.827 2.729 1.5434 -1.6164 -0.0735 15151TIP3 H2 2028 2.580 6.720 2.706 1.5112 -1.6415 0.1764 15152TIP3 OH2 2029 11.628 9.938 0.825 -0.1402 -0.2837 -0.4874 15152TIP3 H1 2030 11.538 9.908 0.832 -0.2151 0.1696 0.7735 15152TIP3 H2 2031 11.631 10.018 0.877 0.9587 -0.2450 -0.5850 15153TIP3 OH2 2032 4.490 1.413 12.411 0.0830 -0.5245 0.2325 15153TIP3 H1 2033 4.467 1.471 12.339 1.7213 -0.8465 -0.5969 15153TIP3 H2 2034 4.422 1.346 12.410 -0.2075 -0.2327 -0.6830 15154TIP3 OH2 2035 11.484 1.153 4.973 -0.8530 0.4906 -0.8924 15154TIP3 H1 2036 11.404 1.103 4.956 0.4933 -2.2069 0.0187 15154TIP3 H2 2037 11.551 1.109 4.921 0.9757 -0.6434 2.1418 15155TIP3 OH2 2038 2.413 10.039 9.638 0.5850 0.3565 0.3068 15155TIP3 H1 2039 2.423 10.109 9.702 2.0850 1.4509 -1.0260 15155TIP3 H2 2040 2.496 9.991 9.642 0.8230 0.6180 -0.9492 15156TIP3 OH2 2041 4.977 9.422 10.821 -0.1502 -0.2252 0.0312 15156TIP3 H1 2042 5.014 9.510 10.821 -1.1378 0.2386 1.5604 15156TIP3 H2 2043 5.052 9.365 10.805 0.9410 0.7835 1.2646 15157TIP3 OH2 2044 2.396 1.933 10.467 -0.1131 -0.2366 -0.1835 15157TIP3 H1 2045 2.315 1.890 10.439 -0.0655 -1.1489 0.9512 15157TIP3 H2 2046 2.431 1.974 10.388 -1.3303 -0.3999 -0.8344 15158TIP3 OH2 2047 1.366 3.870 10.854 -0.2843 0.2192 -0.3086 15158TIP3 H1 2048 1.379 3.775 10.855 1.1467 0.3875 -0.3285 15158TIP3 H2 2049 1.444 3.905 10.810 -0.4770 1.4399 0.2559 15159TIP3 OH2 2050 5.703 7.613 12.451 -0.2206 -0.1783 0.0270 15159TIP3 H1 2051 5.675 7.672 12.381 0.7215 -0.2872 -0.4569 15159TIP3 H2 2052 5.740 7.670 12.517 1.0066 -0.2265 -0.5908 15160TIP3 OH2 2053 3.061 4.382 9.476 0.5205 0.3631 0.5202 15160TIP3 H1 2054 3.054 4.430 9.558 0.8143 0.9971 0.1831 15160TIP3 H2 2055 3.093 4.447 9.413 -0.4404 0.0921 -0.2777 15161TIP3 OH2 2056 8.451 5.323 9.108 -0.0300 -0.1926 0.1568 15161TIP3 H1 2057 8.510 5.385 9.064 -0.9919 0.7666 0.1682 15161TIP3 H2 2058 8.470 5.335 9.201 -0.1756 0.0410 0.1568 15162TIP3 OH2 2059 0.519 2.910 8.668 -0.1996 0.3634 -0.0027 15162TIP3 H1 2060 0.460 2.975 8.629 0.8570 0.1262 -2.1617 15162TIP3 H2 2061 0.471 2.828 8.664 -0.7103 0.6288 0.6810 15163TIP3 OH2 2062 9.875 2.898 9.950 -0.1470 -0.4230 -0.0032 15163TIP3 H1 2063 9.961 2.858 9.959 1.2234 2.0967 -0.8831 15163TIP3 H2 2064 9.870 2.961 10.022 -0.5195 0.6335 -0.9298 15164TIP3 OH2 2065 1.994 11.587 2.668 -0.0829 0.3084 -0.1384 15164TIP3 H1 2066 2.045 11.646 2.612 1.7724 -0.6653 0.4212 15164TIP3 H2 2067 2.055 11.562 2.737 -2.4641 2.0338 2.8203 15165TIP3 OH2 2068 5.580 1.963 10.897 0.3610 -0.0656 0.9049 15165TIP3 H1 2069 5.511 1.923 10.844 0.4670 2.6286 -1.5022 15165TIP3 H2 2070 5.661 1.922 10.867 0.0858 -2.0608 2.6006 15166TIP3 OH2 2071 1.528 3.420 9.721 -0.1494 -0.1041 0.1685 15166TIP3 H1 2072 1.465 3.456 9.783 -0.4153 -1.8649 0.9660 15166TIP3 H2 2073 1.598 3.384 9.776 1.2094 1.1056 -0.6745 15167TIP3 OH2 2074 3.998 7.887 1.754 -0.0778 -0.4183 0.4959 15167TIP3 H1 2075 3.906 7.905 1.776 -0.7463 -1.1127 -1.4915 15167TIP3 H2 2076 4.021 7.956 1.691 -0.2115 -1.8863 -1.2443 15168TIP3 OH2 2077 7.249 7.379 0.441 0.2747 0.2347 0.3533 15168TIP3 H1 2078 7.173 7.435 0.453 0.2062 -0.0391 1.2472 15168TIP3 H2 2079 7.236 7.306 0.501 1.5767 0.5423 1.0534 15169TIP3 OH2 2080 10.198 2.177 11.628 -0.1478 -0.2874 -0.1676 15169TIP3 H1 2081 10.137 2.237 11.585 -2.2732 -0.8827 1.8141 15169TIP3 H2 2082 10.152 2.094 11.631 1.5419 -1.2592 -0.1949 15170TIP3 OH2 2083 7.936 4.242 3.665 -0.1137 0.2094 -0.1862 15170TIP3 H1 2084 7.981 4.175 3.615 0.5675 0.9243 -0.5517 15170TIP3 H2 2085 7.940 4.320 3.610 -0.6143 0.6366 0.3613 15171TIP3 OH2 2086 4.902 6.513 9.973 0.3903 -0.1349 -0.0351 15171TIP3 H1 2087 4.841 6.567 10.024 -0.7813 -0.9037 -0.5650 15171TIP3 H2 2088 4.984 6.561 9.974 -0.3090 1.0940 0.4504 15172TIP3 OH2 2089 1.786 6.779 0.677 -0.1440 0.0812 0.3176 15172TIP3 H1 2090 1.784 6.780 0.581 -0.6923 -1.3960 0.2963 15172TIP3 H2 2091 1.745 6.862 0.702 3.1355 2.1969 -0.6823 15173TIP3 OH2 2092 8.392 8.218 2.414 -0.2132 -0.4948 -0.5618 15173TIP3 H1 2093 8.422 8.257 2.497 0.4390 -0.1393 -0.9559 15173TIP3 H2 2094 8.315 8.269 2.390 1.2944 1.4145 -1.6776 15174TIP3 OH2 2095 4.013 4.866 1.056 -0.2200 -0.0000 0.6587 15174TIP3 H1 2096 3.921 4.843 1.048 -0.2720 0.6085 -0.8447 15174TIP3 H2 2097 4.037 4.840 1.145 -1.8134 -0.2211 1.0481 15175TIP3 OH2 2098 5.760 4.103 8.529 -0.5431 -0.1561 0.0342 15175TIP3 H1 2099 5.756 4.195 8.502 -0.0645 -0.3514 -0.7488 15175TIP3 H2 2100 5.678 4.066 8.499 0.4491 -0.6464 -2.3326 15176TIP3 OH2 2101 9.272 6.179 12.643 0.1017 0.6221 0.0458 15176TIP3 H1 2102 9.314 6.172 12.558 0.1591 2.8190 -0.1465 15176TIP3 H2 2103 9.178 6.181 12.624 -0.0480 -1.6164 0.2855 15177TIP3 OH2 2104 10.794 9.777 4.092 -0.0725 -0.6846 0.7328 15177TIP3 H1 2105 10.707 9.814 4.080 -0.2676 -1.4653 -0.4403 15177TIP3 H2 2106 10.848 9.821 4.025 0.3387 -0.5354 1.1539 15178TIP3 OH2 2107 8.541 10.388 2.894 0.1764 -0.7340 -0.6444 15178TIP3 H1 2108 8.621 10.358 2.851 -0.8909 -2.3639 -1.6028 15178TIP3 H2 2109 8.499 10.445 2.829 1.9457 2.7159 0.9774 15179TIP3 OH2 2110 0.144 0.228 9.196 -0.4295 -0.1079 -0.2586 15179TIP3 H1 2111 0.190 0.300 9.238 -1.6882 1.1108 -0.8997 15179TIP3 H2 2112 0.177 0.149 9.239 -0.8192 1.0016 2.1893 15180TIP3 OH2 2113 3.510 7.137 12.520 -0.0263 -0.0820 0.3052 15180TIP3 H1 2114 3.475 7.132 12.609 -0.1940 2.5008 0.4588 15180TIP3 H2 2115 3.439 7.176 12.469 0.5734 -0.1955 -0.6338 15181TIP3 OH2 2116 11.015 10.390 12.902 0.2741 0.1923 0.2395 15181TIP3 H1 2117 11.108 10.414 12.896 0.1779 0.3744 -0.7571 15181TIP3 H2 2118 10.987 10.424 12.987 1.3842 -0.8440 1.0687 15182TIP3 OH2 2119 1.406 7.911 2.297 -0.0281 0.2005 0.0648 15182TIP3 H1 2120 1.351 7.844 2.337 1.0434 -1.0936 -0.5573 15182TIP3 H2 2121 1.403 7.984 2.359 -0.3586 -0.8326 1.3147 15183TIP3 OH2 2122 7.094 2.817 3.522 0.4948 -0.3144 -0.1813 15183TIP3 H1 2123 7.065 2.847 3.436 0.8833 1.7707 0.3483 15183TIP3 H2 2124 7.190 2.818 3.517 0.5192 -0.2604 0.2429 15184TIP3 OH2 2125 10.534 9.318 2.907 -0.0707 0.5584 -0.0347 15184TIP3 H1 2126 10.483 9.237 2.899 -2.0044 1.7009 -0.0764 15184TIP3 H2 2127 10.571 9.332 2.820 -0.7443 0.3257 -0.3710 15185TIP3 OH2 2128 0.215 4.692 3.022 -0.2099 -0.3857 0.3305 15185TIP3 H1 2129 0.132 4.712 2.980 -0.1375 0.4786 0.5713 15185TIP3 H2 2130 0.267 4.650 2.954 -0.6132 -0.3361 -0.0132 15186TIP3 OH2 2131 9.874 5.860 10.126 -0.0450 0.2544 -0.0227 15186TIP3 H1 2132 9.872 5.951 10.155 -0.6597 0.4892 -0.7854 15186TIP3 H2 2133 9.845 5.810 10.202 -0.7185 0.7850 0.0750 15187TIP3 OH2 2134 4.473 8.279 8.379 0.1303 0.1912 0.6096 15187TIP3 H1 2135 4.390 8.278 8.332 0.7774 -1.1264 -0.5777 15187TIP3 H2 2136 4.529 8.220 8.330 1.6387 0.6908 1.6545 15188TIP3 OH2 2137 7.655 1.574 2.584 -0.2956 -0.3942 0.2509 15188TIP3 H1 2138 7.571 1.565 2.539 0.2491 0.7620 -1.0541 15188TIP3 H2 2139 7.650 1.659 2.628 0.7379 0.3786 -1.0768 15189TIP3 OH2 2140 2.395 5.775 4.565 0.2154 -0.0835 -0.3351 15189TIP3 H1 2141 2.401 5.863 4.601 1.0299 0.9036 -2.6617 15189TIP3 H2 2142 2.313 5.775 4.515 0.6618 -0.3224 -1.0891 15190TIP3 OH2 2143 5.779 3.153 1.808 0.0089 0.5054 -0.1568 15190TIP3 H1 2144 5.871 3.179 1.803 -0.4308 1.9659 -1.5091 15190TIP3 H2 2145 5.756 3.127 1.719 -1.2726 1.6981 -0.2097 15191TIP3 OH2 2146 7.874 3.221 0.937 -0.1830 -0.0733 -0.4320 15191TIP3 H1 2147 7.880 3.164 0.860 0.5772 -0.1324 -0.3371 15191TIP3 H2 2148 7.843 3.163 1.006 0.4328 -0.3410 -0.3750 15192TIP3 OH2 2149 2.121 4.992 11.425 0.5155 0.3984 0.4528 15192TIP3 H1 2150 2.078 4.931 11.485 0.0296 -0.7795 -1.0001 15192TIP3 H2 2151 2.212 4.965 11.425 0.6022 0.6811 0.9725 15193TIP3 OH2 2152 10.821 3.577 11.271 -0.3551 -0.3154 -0.3143 15193TIP3 H1 2153 10.796 3.532 11.352 0.7389 -0.5604 -0.1053 15193TIP3 H2 2154 10.791 3.519 11.201 1.4046 -1.6111 -0.0466 15194TIP3 OH2 2155 9.110 11.403 11.430 0.3979 0.3764 0.1469 15194TIP3 H1 2156 9.162 11.395 11.510 0.4807 1.3932 0.2076 15194TIP3 H2 2157 9.153 11.347 11.367 0.8672 0.2779 0.5488 15195TIP3 OH2 2158 4.112 2.312 4.632 0.4088 -0.1242 -0.0570 15195TIP3 H1 2159 4.180 2.274 4.687 0.3043 -1.2091 -0.6523 15195TIP3 H2 2160 4.037 2.253 4.641 0.3935 -0.3296 -1.3474 15196TIP3 OH2 2161 0.492 4.978 8.303 -0.1212 -0.3308 0.1804 15196TIP3 H1 2162 0.465 5.068 8.319 0.7098 -0.0779 0.1859 15196TIP3 H2 2163 0.539 4.952 8.382 -0.1568 -0.6909 0.0843 15197TIP3 OH2 2164 4.913 6.020 9.112 -0.2542 -0.4129 -0.5313 15197TIP3 H1 2165 4.885 5.973 9.034 -0.0696 -1.0263 -0.2333 15197TIP3 H2 2166 4.856 5.989 9.182 0.5472 -0.9948 -0.1125 15198TIP3 OH2 2167 9.393 0.687 11.125 0.3530 -0.5455 0.5052 15198TIP3 H1 2168 9.360 0.634 11.052 0.1146 0.0227 0.1956 15198TIP3 H2 2169 9.481 0.652 11.141 0.7115 -0.1947 -0.5625 15199TIP3 OH2 2170 4.743 1.132 2.669 0.3844 -0.2733 -0.2795 15199TIP3 H1 2171 4.710 1.220 2.688 2.4164 0.3250 0.7274 15199TIP3 H2 2172 4.664 1.082 2.647 -1.1027 1.2469 1.2427 15200TIP3 OH2 2173 8.796 0.346 1.266 0.5458 -0.4160 0.4754 15200TIP3 H1 2174 8.863 0.294 1.222 0.6185 0.9113 -1.0435 15200TIP3 H2 2175 8.826 0.436 1.257 -1.3175 0.1900 -0.0391 15201TIP3 OH2 2176 9.119 0.219 0.623 -0.2912 -0.2882 0.1306 15201TIP3 H1 2177 9.090 0.162 0.552 -2.0650 0.5601 0.1181 15201TIP3 H2 2178 9.051 0.285 0.630 1.5262 1.6609 0.3728 15202TIP3 OH2 2179 11.077 9.353 12.999 0.0086 0.5679 -0.0369 15202TIP3 H1 2180 11.153 9.319 12.952 0.9042 0.8924 1.1334 15202TIP3 H2 2181 11.076 9.447 12.979 -1.2700 0.2608 -1.6286 15203TIP3 OH2 2182 10.436 4.429 11.424 -0.1074 0.7588 0.4637 15203TIP3 H1 2183 10.361 4.486 11.441 -0.6443 0.1449 0.2174 15203TIP3 H2 2184 10.457 4.443 11.331 -1.2466 -0.5733 -0.0323 15204TIP3 OH2 2185 1.077 5.914 12.194 -0.1652 0.0317 0.2871 15204TIP3 H1 2186 0.983 5.930 12.200 -0.0379 0.1613 2.9405 15204TIP3 H2 2187 1.118 5.984 12.245 1.0618 -2.1472 2.5719 15205TIP3 OH2 2188 5.677 10.275 0.373 -0.2752 -0.4643 -0.2188 15205TIP3 H1 2189 5.735 10.240 0.442 0.6817 -1.0191 -1.2744 15205TIP3 H2 2190 5.735 10.288 0.298 -0.8786 2.1149 -0.3234 15206TIP3 OH2 2191 8.616 4.637 10.883 -1.0117 0.0193 -0.0262 15206TIP3 H1 2192 8.549 4.705 10.877 -0.8202 0.2598 0.4617 15206TIP3 H2 2193 8.581 4.563 10.833 -0.6147 0.9498 -1.7433 15207TIP3 OH2 2194 2.833 7.107 3.013 0.2753 -0.1855 0.0600 15207TIP3 H1 2195 2.866 7.146 3.094 -1.5690 -0.3149 0.9256 15207TIP3 H2 2196 2.800 7.021 3.040 1.3415 -1.0260 -1.2122 15208TIP3 OH2 2197 2.746 3.268 0.015 0.0295 -0.9143 0.0278 15208TIP3 H1 2198 2.655 3.280 0.043 0.1082 0.9085 -0.3889 15208TIP3 H2 2199 2.798 3.299 0.089 0.3139 -1.0290 -0.1220 15209TIP3 OH2 2200 2.400 1.135 10.956 -0.3195 0.3230 0.3707 15209TIP3 H1 2201 2.351 1.119 10.875 -0.0124 -0.9886 0.4225 15209TIP3 H2 2202 2.359 1.213 10.993 -0.8077 0.6364 -0.7811 15210TIP3 OH2 2203 8.354 5.308 10.749 0.3859 -0.0184 0.6939 15210TIP3 H1 2204 8.328 5.238 10.809 -3.9595 1.6403 1.1057 15210TIP3 H2 2205 8.360 5.265 10.663 -3.0519 -0.9141 0.7763 15211TIP3 OH2 2206 7.459 10.555 3.740 0.1820 -0.4152 -0.3021 15211TIP3 H1 2207 7.489 10.624 3.681 -0.2144 0.5399 0.5704 15211TIP3 H2 2208 7.416 10.492 3.684 -0.7650 0.7918 -0.9833 15212TIP3 OH2 2209 1.431 1.872 11.967 -0.1392 -0.0075 -0.0282 15212TIP3 H1 2210 1.513 1.864 11.918 0.0664 1.1412 0.0810 15212TIP3 H2 2211 1.436 1.960 12.006 -1.0465 -0.2532 0.6711 15213TIP3 OH2 2212 3.346 5.941 12.475 0.6633 -0.3502 0.3421 15213TIP3 H1 2213 3.272 5.996 12.499 0.4279 -0.1567 -0.7718 15213TIP3 H2 2214 3.368 5.893 12.555 0.2434 0.6278 1.0584 15214TIP3 OH2 2215 0.652 6.199 2.403 0.0752 0.4658 0.0072 15214TIP3 H1 2216 0.699 6.178 2.484 -0.1743 1.8318 0.5468 15214TIP3 H2 2217 0.579 6.254 2.432 -0.4068 0.4307 -1.0880 15215TIP3 OH2 2218 4.625 7.525 8.254 0.2352 -0.4411 0.6991 15215TIP3 H1 2219 4.608 7.433 8.234 -0.7049 0.1137 -1.2918 15215TIP3 H2 2220 4.589 7.538 8.342 0.6112 -2.0210 1.1090 15216TIP3 OH2 2221 4.887 4.219 9.995 0.3555 0.4750 -0.3287 15216TIP3 H1 2222 4.865 4.126 9.997 -2.4545 1.0449 -0.9015 15216TIP3 H2 2223 4.803 4.264 9.991 1.5799 3.1069 0.8897 15217TIP3 OH2 2224 7.127 4.417 12.294 -0.1004 0.7215 -0.8527 15217TIP3 H1 2225 7.192 4.411 12.224 1.1462 -1.9679 0.3597 15217TIP3 H2 2226 7.178 4.439 12.372 -0.8807 0.1575 -0.1648 15218TIP3 OH2 2227 7.288 3.855 10.215 0.2684 -0.4629 0.0012 15218TIP3 H1 2228 7.225 3.888 10.150 2.4027 2.1554 -0.9594 15218TIP3 H2 2229 7.356 3.812 10.162 2.4351 2.3783 0.2039 15219TIP3 OH2 2230 5.243 10.943 9.567 0.0394 -0.1054 0.3551 15219TIP3 H1 2231 5.265 10.992 9.488 0.2385 -0.4906 0.1669 15219TIP3 H2 2232 5.300 10.979 9.635 -1.7991 1.9253 0.9462 15220TIP3 OH2 2233 5.318 4.448 10.579 0.2491 0.4263 0.1251 15220TIP3 H1 2234 5.369 4.415 10.653 -0.3882 2.3139 1.4587 15220TIP3 H2 2235 5.382 4.452 10.507 1.6281 1.2951 1.3397 15221TIP3 OH2 2236 6.070 5.340 0.343 -0.0531 -0.1484 0.5997 15221TIP3 H1 2237 6.161 5.312 0.333 -0.1985 -0.4964 0.2321 15221TIP3 H2 2238 6.047 5.316 0.432 0.4809 0.7257 0.9906 15222TIP3 OH2 2239 0.807 9.739 11.280 0.0500 -0.1141 -0.1678 15222TIP3 H1 2240 0.894 9.711 11.310 0.0189 -0.1010 -0.0658 15222TIP3 H2 2241 0.822 9.827 11.243 0.2070 -0.3942 -0.7840 15223TIP3 OH2 2242 2.829 2.955 3.810 -0.1262 0.6310 0.1993 15223TIP3 H1 2243 2.883 2.895 3.758 -0.5724 0.7246 -0.3777 15223TIP3 H2 2244 2.784 3.009 3.745 0.8312 2.1154 0.7066 15224TIP3 OH2 2245 8.408 0.965 4.179 0.1943 0.0822 -0.6901 15224TIP3 H1 2246 8.359 1.046 4.163 0.3059 0.1217 -0.8328 15224TIP3 H2 2247 8.370 0.930 4.260 -0.7703 -0.4263 -1.3454 15225TIP3 OH2 2248 2.875 11.001 3.470 -0.2361 0.2303 -0.2495 15225TIP3 H1 2249 2.792 11.035 3.436 0.4470 0.2443 -1.9965 15225TIP3 H2 2250 2.900 11.065 3.537 -2.5013 -0.7512 1.7121 15226TIP3 OH2 2251 8.510 2.864 2.128 0.1053 0.6028 0.2622 15226TIP3 H1 2252 8.554 2.878 2.212 -2.5887 -0.4582 1.9565 15226TIP3 H2 2253 8.510 2.769 2.116 -0.3610 0.6856 -0.4805 15227TIP3 OH2 2254 1.727 4.900 9.663 0.1754 -0.1851 0.0306 15227TIP3 H1 2255 1.798 4.883 9.724 -0.0523 0.2269 0.4165 15227TIP3 H2 2256 1.695 4.813 9.638 -0.5549 -0.3626 1.4769 15228TIP3 OH2 2257 7.741 3.031 1.063 -0.3781 0.1938 0.4520 15228TIP3 H1 2258 7.787 2.952 1.093 -1.0408 -0.5580 -0.4362 15228TIP3 H2 2259 7.685 3.055 1.136 -2.6404 -2.1336 -0.3533 15229TIP3 OH2 2260 11.581 0.144 8.232 1.2657 0.2197 0.3028 15229TIP3 H1 2261 11.504 0.180 8.276 0.8818 0.0310 -0.1967 15229TIP3 H2 2262 11.622 0.220 8.190 0.7412 0.1644 -0.3277 15230TIP3 OH2 2263 9.885 11.678 1.844 0.0885 -0.0432 0.4712 15230TIP3 H1 2264 9.836 11.760 1.849 -0.6709 -0.4855 0.4914 15230TIP3 H2 2265 9.976 11.703 1.858 -0.1247 0.8061 0.3830 15231TIP3 OH2 2266 10.574 5.990 12.320 0.5561 -0.6504 -0.0028 15231TIP3 H1 2267 10.584 6.084 12.340 1.4622 -0.8321 0.4694 15231TIP3 H2 2268 10.480 5.974 12.327 0.5582 -0.1315 1.6137 15232TIP3 OH2 2269 1.349 11.801 9.079 -0.0857 0.3328 0.1799 15232TIP3 H1 2270 1.360 11.823 9.171 -1.7684 -0.8088 0.6925 15232TIP3 H2 2271 1.266 11.753 9.075 1.1777 -1.9246 -1.5050 15233TIP3 OH2 2272 4.770 0.282 3.007 -0.0667 -0.0218 0.6941 15233TIP3 H1 2273 4.735 0.297 3.095 2.7864 0.4142 1.8672 15233TIP3 H2 2274 4.801 0.192 3.008 -0.6633 -0.2441 -0.1249 15234TIP3 OH2 2275 3.466 7.385 0.900 -0.2060 -0.5850 -0.0431 15234TIP3 H1 2276 3.432 7.299 0.876 -1.2732 0.1721 -1.4006 15234TIP3 H2 2277 3.512 7.416 0.822 -0.7606 0.5045 0.0370 15235TIP3 OH2 2278 9.817 3.194 3.698 0.0830 0.6267 -0.8843 15235TIP3 H1 2279 9.765 3.258 3.748 1.3753 2.4354 -1.7215 15235TIP3 H2 2280 9.757 3.162 3.631 -0.4860 1.3289 -0.7294 15236TIP3 OH2 2281 10.034 3.584 0.530 -0.5806 -0.4198 -0.4076 15236TIP3 H1 2282 10.079 3.527 0.468 1.6948 0.6281 0.2058 15236TIP3 H2 2283 10.004 3.658 0.478 0.8772 0.2132 -0.3758 15237TIP3 OH2 2284 11.259 10.650 3.349 -0.4787 -0.4650 0.3087 15237TIP3 H1 2285 11.263 10.745 3.349 1.4023 -0.4916 0.0564 15237TIP3 H2 2286 11.190 10.628 3.412 -2.9680 1.0464 -1.7163 15238TIP3 OH2 2287 3.550 1.469 2.241 -0.3634 0.0038 -0.3234 15238TIP3 H1 2288 3.489 1.528 2.198 -1.7386 -0.3581 1.0231 15238TIP3 H2 2289 3.506 1.445 2.323 0.4266 -2.3382 -0.5137 15239TIP3 OH2 2290 11.720 3.008 11.561 -0.2529 -0.1761 0.3144 15239TIP3 H1 2291 11.715 2.964 11.646 2.1748 -0.8976 0.1607 15239TIP3 H2 2292 11.807 3.046 11.558 -0.0825 -0.5765 -2.0400 15240TIP3 OH2 2293 4.084 0.219 4.269 -0.0935 0.4326 -0.0755 15240TIP3 H1 2294 4.026 0.145 4.289 -0.5252 1.0911 1.2186 15240TIP3 H2 2295 4.156 0.179 4.221 0.4332 -1.1377 1.8378 15241TIP3 OH2 2296 10.148 5.495 0.871 -0.1568 0.3655 -0.3797 15241TIP3 H1 2297 10.097 5.444 0.807 1.2745 0.7437 -1.9155 15241TIP3 H2 2298 10.210 5.545 0.817 0.7445 1.1421 1.2996 15242TIP3 OH2 2299 6.152 11.331 3.402 0.0922 -0.4839 -0.2691 15242TIP3 H1 2300 6.181 11.334 3.311 -2.1459 1.2447 -0.9986 15242TIP3 H2 2301 6.214 11.388 3.448 0.6209 -0.5459 -0.8820 15243TIP3 OH2 2302 4.043 5.150 12.191 -0.1736 0.6850 -0.4652 15243TIP3 H1 2303 4.021 5.225 12.136 0.8871 2.1323 0.9776 15243TIP3 H2 2304 4.033 5.074 12.134 -0.8284 1.9490 -2.1129 15244TIP3 OH2 2305 4.931 5.262 0.463 0.2586 -0.0200 0.4357 15244TIP3 H1 2306 4.853 5.232 0.510 0.2939 0.9329 1.1344 15244TIP3 H2 2307 4.949 5.349 0.500 1.8656 -0.3766 0.5554 15245TIP3 OH2 2308 3.756 6.392 0.423 0.4129 0.1591 0.3955 15245TIP3 H1 2309 3.723 6.305 0.446 -0.6629 0.0623 -1.3768 15245TIP3 H2 2310 3.729 6.448 0.496 -1.2344 -0.4895 0.3155 15246TIP3 OH2 2311 0.853 4.444 9.439 -0.6748 0.0554 -0.7423 15246TIP3 H1 2312 0.922 4.385 9.408 0.4893 -0.5450 2.5527 15246TIP3 H2 2313 0.773 4.394 9.427 -0.1857 -0.5402 -1.6941 15247TIP3 OH2 2314 8.676 5.438 9.862 -0.1524 -0.1888 0.6147 15247TIP3 H1 2315 8.633 5.369 9.911 0.0331 -0.9256 -0.2372 15247TIP3 H2 2316 8.688 5.509 9.926 -1.0668 -0.6207 1.2889 15248TIP3 OH2 2317 3.003 4.042 8.728 0.9058 -0.5461 0.5407 15248TIP3 H1 2318 2.994 4.005 8.816 -1.9788 -1.2080 0.0741 15248TIP3 H2 2319 2.994 3.966 8.670 -1.8511 0.3489 -0.3648 15249TIP3 OH2 2320 0.844 7.323 8.883 0.0680 -0.4745 0.4398 15249TIP3 H1 2321 0.762 7.343 8.837 0.0606 0.3864 0.7982 15249TIP3 H2 2322 0.909 7.314 8.813 -0.0276 0.3976 0.2197 15250TIP3 OH2 2323 1.411 7.730 1.153 -0.3770 -0.6470 -0.1541 15250TIP3 H1 2324 1.495 7.737 1.198 -0.8564 -0.1903 0.6912 15250TIP3 H2 2325 1.389 7.820 1.130 -0.1462 -0.8717 -1.3179 15251TIP3 OH2 2326 3.826 3.144 9.423 0.2388 0.0113 -0.1345 15251TIP3 H1 2327 3.792 3.207 9.358 -0.3061 0.2225 0.3513 15251TIP3 H2 2328 3.837 3.063 9.373 0.0732 0.2408 -0.5556 15252TIP3 OH2 2329 3.720 2.549 9.722 0.2030 -0.1993 0.4027 15252TIP3 H1 2330 3.725 2.642 9.701 -0.9845 -0.2837 -0.3762 15252TIP3 H2 2331 3.730 2.546 9.817 1.8815 0.5534 0.2784 15253TIP3 OH2 2332 6.948 8.646 0.916 -0.3687 0.6041 0.0232 15253TIP3 H1 2333 7.030 8.676 0.955 0.2045 3.4178 -2.9060 15253TIP3 H2 2334 6.892 8.724 0.916 -1.4024 -0.0742 -1.9226 15254TIP3 OH2 2335 3.195 1.712 9.610 0.8021 -0.2687 0.0013 15254TIP3 H1 2336 3.099 1.714 9.612 0.8095 -0.0297 0.6769 15254TIP3 H2 2337 3.220 1.803 9.627 1.1399 -0.6741 1.9640 15255TIP3 OH2 2338 0.102 1.342 4.256 0.4465 -0.1102 -0.3478 15255TIP3 H1 2339 0.061 1.258 4.276 0.3866 -0.2423 -1.0110 15255TIP3 H2 2340 0.056 1.405 4.312 -0.5510 -0.2810 -0.9657 15256TIP3 OH2 2341 0.547 10.620 12.696 -0.8581 -0.1493 0.6405 15256TIP3 H1 2342 0.508 10.533 12.691 -1.9798 0.1255 3.0538 15256TIP3 H2 2343 0.600 10.617 12.776 -0.8512 1.3461 0.7159 15257TIP3 OH2 2344 9.262 6.908 10.902 -0.5447 -0.4631 0.1797 15257TIP3 H1 2345 9.272 6.963 10.824 0.1147 0.6508 1.0167 15257TIP3 H2 2346 9.184 6.855 10.884 -1.5662 1.1647 -0.4279 15258TIP3 OH2 2347 2.422 10.111 4.534 0.1851 -0.2659 0.1260 15258TIP3 H1 2348 2.505 10.152 4.558 0.8775 -1.7578 0.3777 15258TIP3 H2 2349 2.446 10.044 4.471 -0.7291 -1.2184 0.7689 15259TIP3 OH2 2350 8.745 2.835 3.531 -0.1062 0.2943 -0.5455 15259TIP3 H1 2351 8.823 2.835 3.475 -0.8516 0.5736 -1.6019 15259TIP3 H2 2352 8.689 2.767 3.495 -0.2929 -0.0187 0.3126 15260TIP3 OH2 2353 8.733 11.330 0.010 -0.6436 0.0789 -0.1103 15260TIP3 H1 2354 8.776 11.328 0.095 -0.4023 -0.2294 -0.2359 15260TIP3 H2 2355 8.681 11.251 0.007 -2.1168 0.9887 0.4841 15261TIP3 OH2 2356 7.272 3.858 11.264 -0.2951 -0.2367 0.2695 15261TIP3 H1 2357 7.282 3.787 11.328 -1.6707 -0.4561 0.2585 15261TIP3 H2 2358 7.362 3.882 11.242 0.2116 -0.4138 1.9916 15262TIP3 OH2 2359 2.367 2.044 11.511 0.5026 0.0530 0.3036 15262TIP3 H1 2360 2.341 2.086 11.429 0.8069 -2.8491 -1.4042 15262TIP3 H2 2361 2.297 1.980 11.528 1.8685 -1.3799 0.7189 15263TIP3 OH2 2362 11.829 0.852 10.540 -0.6916 0.3853 -0.0720 15263TIP3 H1 2363 11.766 0.794 10.497 0.6076 -0.7304 -0.5763 15263TIP3 H2 2364 11.776 0.917 10.585 -2.1900 -0.5346 -0.4406 15264TIP3 OH2 2365 1.437 7.018 3.643 -0.4294 -0.0724 0.6032 15264TIP3 H1 2366 1.480 7.072 3.709 -1.1531 2.9800 -1.2399 15264TIP3 H2 2367 1.343 7.028 3.660 -0.7491 2.5035 -1.9480 15265TIP3 OH2 2368 11.278 11.163 12.014 -0.2100 0.0374 -0.3069 15265TIP3 H1 2369 11.353 11.210 12.049 0.9699 -2.3952 0.6770 15265TIP3 H2 2370 11.313 11.115 11.939 -0.2621 -2.4475 1.1560 15266TIP3 OH2 2371 10.653 6.559 11.978 -0.4108 0.0196 0.0776 15266TIP3 H1 2372 10.738 6.601 11.965 -1.9662 3.1877 -0.8869 15266TIP3 H2 2373 10.635 6.570 12.072 0.2890 -0.8693 0.3311 15267TIP3 OH2 2374 1.111 8.713 4.556 0.2223 -0.0325 -0.3880 15267TIP3 H1 2375 1.030 8.689 4.512 -0.5442 -1.0782 1.4846 15267TIP3 H2 2376 1.137 8.796 4.516 -3.2154 1.7625 0.7428 15268TIP3 OH2 2377 9.671 0.104 11.735 0.3109 0.2555 0.1774 15268TIP3 H1 2378 9.698 0.095 11.644 -0.7044 2.1549 -0.3682 15268TIP3 H2 2379 9.582 0.139 11.730 -0.3582 -1.0362 1.9158 15269TIP3 OH2 2380 4.466 5.818 10.950 0.0555 0.4492 0.0232 15269TIP3 H1 2381 4.384 5.771 10.968 0.0265 0.0663 -1.0250 15269TIP3 H2 2382 4.456 5.849 10.860 1.9615 -1.5227 -0.9371 15270TIP3 OH2 2383 6.102 5.190 1.722 -0.2085 -0.0885 -0.1758 15270TIP3 H1 2384 6.094 5.278 1.759 0.6331 -0.2729 0.4774 15270TIP3 H2 2385 6.063 5.197 1.635 -0.5236 0.8261 0.0282 15271TIP3 OH2 2386 2.831 9.249 12.842 0.2640 -0.0281 -0.3816 15271TIP3 H1 2387 2.832 9.281 12.752 2.3773 -0.8477 -0.7046 15271TIP3 H2 2388 2.754 9.192 12.847 -0.6940 1.1299 -1.2214 15272TIP3 OH2 2389 11.706 8.914 2.513 0.2279 -0.1605 -0.3588 15272TIP3 H1 2390 11.749 9.000 2.510 -0.9019 0.4526 0.2466 15272TIP3 H2 2391 11.672 8.901 2.425 -0.6755 0.6091 -0.1445 15273TIP3 OH2 2392 9.797 7.237 13.004 -0.1319 0.7742 -0.8217 15273TIP3 H1 2393 9.766 7.200 12.921 -2.4493 0.8930 -0.0704 15273TIP3 H2 2394 9.869 7.180 13.030 -2.1026 -1.9185 -0.8437 15274TIP3 OH2 2395 1.970 3.639 2.492 -0.1636 0.1285 0.1297 15274TIP3 H1 2396 1.888 3.608 2.530 -0.1963 -0.0011 -0.0474 15274TIP3 H2 2397 2.036 3.576 2.522 -0.2591 -0.2166 -0.3749 15275TIP3 OH2 2398 10.865 2.315 8.646 -0.1599 -0.0274 -0.0595 15275TIP3 H1 2399 10.774 2.304 8.617 0.0696 -1.0000 -0.4295 15275TIP3 H2 2400 10.858 2.357 8.731 -0.9460 0.2417 -0.2488 15276TIP3 OH2 2401 0.278 2.607 11.692 0.4292 -0.5050 0.2841 15276TIP3 H1 2402 0.374 2.604 11.695 0.4558 -1.4204 -0.7734 15276TIP3 H2 2403 0.258 2.641 11.605 -0.2296 2.4627 1.5013 15277TIP3 OH2 2404 6.898 2.739 11.423 -0.0023 -0.2514 0.0198 15277TIP3 H1 2405 6.887 2.655 11.379 -1.4402 -1.0048 1.6909 15277TIP3 H2 2406 6.857 2.802 11.365 -2.6977 -1.3572 0.5883 15278TIP3 OH2 2407 0.844 1.752 4.548 -0.4437 -0.1073 -0.3037 15278TIP3 H1 2408 0.837 1.758 4.644 0.8662 -1.5165 -0.0802 15278TIP3 H2 2409 0.780 1.815 4.516 -0.2375 1.1267 1.4986 15279TIP3 OH2 2410 10.496 5.034 10.011 0.0833 -0.0129 0.6908 15279TIP3 H1 2411 10.429 5.028 9.943 1.1391 -1.1895 -0.2985 15279TIP3 H2 2412 10.555 5.103 9.981 1.7771 -1.9782 -0.8191 15280TIP3 OH2 2413 5.638 6.847 3.438 -0.8639 -0.2293 -0.0882 15280TIP3 H1 2414 5.699 6.834 3.365 0.8216 0.5712 1.1320 15280TIP3 H2 2415 5.573 6.909 3.403 1.8634 3.0073 0.0372 15281TIP3 OH2 2416 2.777 6.072 0.652 -0.5278 0.0511 0.5355 15281TIP3 H1 2417 2.706 6.115 0.700 -0.8642 0.1599 -0.0508 15281TIP3 H2 2418 2.779 6.117 0.567 -1.7594 -1.9100 -0.6040 15282TIP3 OH2 2419 7.140 4.749 4.015 -0.1910 -0.2416 -0.4160 15282TIP3 H1 2420 7.181 4.803 3.947 0.2536 -1.6982 -1.3398 15282TIP3 H2 2421 7.207 4.741 4.083 -0.6217 1.1844 0.2140 15283TIP3 OH2 2422 1.423 2.012 12.701 0.7490 0.3018 0.3182 15283TIP3 H1 2423 1.373 1.982 12.625 0.3571 1.7776 -0.0442 15283TIP3 H2 2424 1.487 2.074 12.665 0.1220 1.5217 1.2270 15284TIP3 OH2 2425 0.157 3.692 11.321 -0.2267 0.4341 0.4095 15284TIP3 H1 2426 0.194 3.739 11.395 0.3631 1.1243 -0.2974 15284TIP3 H2 2427 0.098 3.754 11.279 -0.2038 0.2160 0.0430 15285TIP3 OH2 2428 11.487 1.842 2.223 -0.4157 -0.8486 0.1955 15285TIP3 H1 2429 11.556 1.808 2.280 -1.6315 -0.7372 1.8155 15285TIP3 H2 2430 11.445 1.763 2.188 0.3559 -0.9174 -0.6057 15286TIP3 OH2 2431 9.762 5.560 0.083 -0.0350 0.2112 -0.0878 15286TIP3 H1 2432 9.711 5.491 0.041 0.2539 0.0134 -0.1107 15286TIP3 H2 2433 9.828 5.514 0.134 0.0831 0.4668 -0.0073 15287TIP3 OH2 2434 4.825 2.768 8.246 0.4090 -0.6273 0.3843 15287TIP3 H1 2435 4.822 2.814 8.330 0.5165 1.2194 -0.5949 15287TIP3 H2 2436 4.865 2.830 8.185 1.1676 -2.2581 -0.8484 15288TIP3 OH2 2437 7.279 10.918 10.463 0.4975 -0.8667 -0.0470 15288TIP3 H1 2438 7.288 10.953 10.374 -0.1812 -0.6241 -0.0233 15288TIP3 H2 2439 7.368 10.920 10.498 0.7049 -0.5715 -0.5704 15289TIP3 OH2 2440 9.117 0.630 1.644 0.3547 0.1175 -0.4346 15289TIP3 H1 2441 9.099 0.667 1.730 0.6836 0.3651 -0.4689 15289TIP3 H2 2442 9.213 0.632 1.636 0.6042 -2.8598 0.5004 15290TIP3 OH2 2443 1.038 2.963 11.042 -0.3417 -0.1512 0.0719 15290TIP3 H1 2444 1.001 3.051 11.028 -1.4235 -0.3762 1.3406 15290TIP3 H2 2445 1.133 2.978 11.046 -0.1260 0.3976 -3.5971 15291TIP3 OH2 2446 11.421 10.172 12.999 -0.2915 0.0997 -0.6513 15291TIP3 H1 2447 11.515 10.159 12.985 0.1598 1.9314 0.3955 15291TIP3 H2 2448 11.391 10.091 13.040 1.1860 0.1190 0.5352 15292TIP3 OH2 2449 6.946 11.016 1.178 -0.4195 0.1247 -0.4183 15292TIP3 H1 2450 6.990 11.010 1.263 2.1985 -0.0544 -1.6943 15292TIP3 H2 2451 6.911 10.929 1.162 1.3117 -0.5636 -0.6122 15293TIP3 OH2 2452 0.561 1.646 12.446 -0.3530 -0.1493 0.4269 15293TIP3 H1 2453 0.632 1.582 12.437 1.4022 1.6515 0.7328 15293TIP3 H2 2454 0.521 1.626 12.530 -0.1502 -1.1116 0.3119 15294TIP3 OH2 2455 5.433 6.874 12.970 0.6418 -0.3228 0.1110 15294TIP3 H1 2456 5.491 6.857 13.044 2.2428 0.2719 -0.9513 15294TIP3 H2 2457 5.351 6.904 13.010 0.5997 -2.3282 1.7071 15295TIP3 OH2 2458 8.546 5.081 0.522 -0.1202 0.3920 -0.5760 15295TIP3 H1 2459 8.532 5.088 0.617 -0.6377 -0.1201 -0.6055 15295TIP3 H2 2460 8.599 5.002 0.512 -0.1998 0.3572 -0.7232 15296TIP3 OH2 2461 2.088 9.540 10.106 0.2316 0.2491 -0.5176 15296TIP3 H1 2462 2.041 9.462 10.135 0.0294 -0.1528 -1.9019 15296TIP3 H2 2463 2.157 9.552 10.172 0.0949 -0.9182 -0.1451 15297TIP3 OH2 2464 10.520 4.048 10.186 -0.0153 0.1815 0.3113 15297TIP3 H1 2465 10.597 4.018 10.235 0.1185 1.5955 1.0334 15297TIP3 H2 2466 10.552 4.064 10.098 0.9984 2.4254 1.0151 15298TIP3 OH2 2467 9.800 3.416 2.974 -0.6042 -0.2410 0.0354 15298TIP3 H1 2468 9.839 3.387 3.057 -2.0843 -1.3865 0.3859 15298TIP3 H2 2469 9.746 3.491 2.999 0.5148 0.6870 -0.2678 15299TIP3 OH2 2470 4.750 5.966 0.197 -0.2049 0.4413 0.4546 15299TIP3 H1 2471 4.834 5.938 0.161 1.6404 1.7613 3.3599 15299TIP3 H2 2472 4.733 6.051 0.157 0.7785 0.9810 1.1642 15300TIP3 OH2 2473 7.223 1.351 8.542 -0.0024 0.1999 -0.5261 15300TIP3 H1 2474 7.306 1.386 8.574 0.1995 -0.9862 0.3036 15300TIP3 H2 2475 7.217 1.383 8.452 -0.0401 2.6709 0.2751 15301TIP3 OH2 2476 8.241 0.227 3.020 -0.1243 -0.3378 -0.3072 15301TIP3 H1 2477 8.170 0.187 2.969 1.6313 -2.2731 -1.4143 15301TIP3 H2 2478 8.223 0.201 3.110 -0.1915 -1.8983 -0.7368 15302TIP3 OH2 2479 9.485 0.222 2.315 -0.1946 -0.2850 -0.2994 15302TIP3 H1 2480 9.552 0.167 2.355 -0.5704 -0.4341 0.1368 15302TIP3 H2 2481 9.407 0.207 2.369 0.0572 1.7701 0.7360 15303TIP3 OH2 2482 9.417 2.882 12.154 -0.2371 0.3411 0.3591 15303TIP3 H1 2483 9.457 2.795 12.159 1.2573 1.0005 0.4692 15303TIP3 H2 2484 9.483 2.936 12.110 -0.3677 1.8361 1.9121 15304TIP3 OH2 2485 7.316 3.414 2.664 -0.3459 -0.2933 -0.3078 15304TIP3 H1 2486 7.403 3.455 2.668 0.3757 -1.6871 -0.7596 15304TIP3 H2 2487 7.279 3.442 2.581 1.0134 -2.1116 -1.6139 15305TIP3 OH2 2488 11.102 5.965 2.145 -0.1249 -0.0408 -0.6349 15305TIP3 H1 2489 11.035 6.004 2.088 -0.5214 0.6857 0.3063 15305TIP3 H2 2490 11.180 5.959 2.090 -0.7296 -0.1450 -1.5044 15306TIP3 OH2 2491 0.453 8.950 3.550 0.0298 -0.0566 -0.3642 15306TIP3 H1 2492 0.359 8.936 3.540 0.0795 -0.2604 -0.5412 15306TIP3 H2 2493 0.470 8.930 3.643 -0.1408 0.2163 -0.2732 15307TIP3 OH2 2494 1.495 2.104 9.367 0.3758 -0.4568 -0.2581 15307TIP3 H1 2495 1.554 2.115 9.442 0.0147 -1.1092 0.1282 15307TIP3 H2 2496 1.514 2.180 9.311 -0.0974 0.6406 1.0028 15308TIP3 OH2 2497 1.495 3.656 4.005 -0.0737 -0.4945 -0.2326 15308TIP3 H1 2498 1.455 3.742 4.018 -1.1816 -0.6665 -2.1967 15308TIP3 H2 2499 1.585 3.666 4.038 -0.7068 0.8649 1.1907 15309TIP3 OH2 2500 5.879 8.607 0.698 0.1517 -0.3050 0.0116 15309TIP3 H1 2501 5.790 8.602 0.663 -0.3959 -0.3539 1.3565 15309TIP3 H2 2502 5.932 8.634 0.623 -1.0100 -0.1207 -0.7817 15310TIP3 OH2 2503 2.752 8.280 11.780 -0.2784 0.1124 -0.2923 15310TIP3 H1 2504 2.803 8.317 11.708 -3.1549 -1.1172 -3.1915 15310TIP3 H2 2505 2.732 8.354 11.836 1.4370 1.2547 -1.0929 15311TIP3 OH2 2506 4.271 5.798 3.878 0.6091 -0.6263 -0.2495 15311TIP3 H1 2507 4.221 5.834 3.951 0.9018 -1.5487 0.4263 15311TIP3 H2 2508 4.350 5.853 3.874 0.6817 -0.6840 0.2537 15312TIP3 OH2 2509 6.468 6.944 0.415 -0.0039 0.4201 0.8090 15312TIP3 H1 2510 6.386 6.898 0.436 -1.1863 0.4305 -2.9778 15312TIP3 H2 2511 6.525 6.876 0.378 0.3354 0.9974 0.2466 15313TIP3 OH2 2512 0.416 0.047 10.654 0.6859 -0.6820 -0.0456 15313TIP3 H1 2513 0.428 0.124 10.598 -0.0006 -0.6494 -0.1501 15313TIP3 H2 2514 0.498 -0.002 10.644 1.2982 0.2366 0.3415 15314TIP3 OH2 2515 11.685 4.201 1.456 0.2504 0.2397 0.7189 15314TIP3 H1 2516 11.678 4.147 1.535 -1.4950 0.9102 1.0779 15314TIP3 H2 2517 11.682 4.291 1.488 -0.8272 0.5258 -0.1042 15315TIP3 OH2 2518 4.707 11.404 9.347 -0.3808 -0.5198 -0.1265 15315TIP3 H1 2519 4.615 11.432 9.345 -0.1504 0.2966 0.4660 15315TIP3 H2 2520 4.702 11.309 9.358 -1.1552 -0.4789 -0.0290 15316TIP3 OH2 2521 6.716 2.644 2.724 -0.2846 0.0301 0.2653 15316TIP3 H1 2522 6.673 2.629 2.808 -0.7538 -0.3855 -0.0468 15316TIP3 H2 2523 6.707 2.738 2.709 -0.5618 0.0386 0.4771 15317TIP3 OH2 2524 4.695 8.659 2.725 -0.0899 0.5000 -0.1066 15317TIP3 H1 2525 4.613 8.691 2.763 -0.8018 -0.7851 -0.5062 15317TIP3 H2 2526 4.740 8.739 2.696 -1.8505 1.1832 -1.1750 15318TIP3 OH2 2527 10.583 1.896 13.036 0.1996 0.3117 -0.6832 15318TIP3 H1 2528 10.673 1.869 13.020 0.0460 0.1241 -1.2467 15318TIP3 H2 2529 10.574 1.979 12.990 -1.0285 -1.4906 -4.0465 15319TIP3 OH2 2530 4.836 11.214 1.980 0.0093 0.2597 0.0199 15319TIP3 H1 2531 4.843 11.136 1.925 0.5351 -0.5446 1.1756 15319TIP3 H2 2532 4.831 11.287 1.919 -2.1566 -0.7748 -1.1443 15320TIP3 OH2 2533 4.220 3.147 9.652 -0.3468 -0.1670 0.4762 15320TIP3 H1 2534 4.285 3.184 9.591 0.2842 -0.5659 0.8909 15320TIP3 H2 2535 4.272 3.097 9.714 -1.1508 -1.4089 0.1873 15321TIP3 OH2 2536 0.456 9.666 12.393 0.3736 0.1971 -0.0916 15321TIP3 H1 2537 0.528 9.607 12.372 -0.0105 -1.8747 3.5559 15321TIP3 H2 2538 0.378 9.623 12.357 0.5095 0.4035 -0.6353 15322TIP3 OH2 2539 3.017 7.999 11.429 0.1907 0.1840 -0.0823 15322TIP3 H1 2540 3.005 7.921 11.374 1.7326 -0.8997 1.0485 15322TIP3 H2 2541 2.931 8.042 11.428 -0.2711 -0.6783 -1.9704 15323TIP3 OH2 2542 9.760 2.754 2.939 -0.0981 -0.1153 0.2808 15323TIP3 H1 2543 9.730 2.821 2.877 -0.8231 -0.3345 0.3824 15323TIP3 H2 2544 9.809 2.692 2.886 -1.2840 -0.6613 -0.2123 15324TIP3 OH2 2545 10.769 6.228 12.155 -0.4390 -0.2810 -0.1914 15324TIP3 H1 2546 10.827 6.288 12.201 0.7848 -1.7272 0.2354 15324TIP3 H2 2547 10.786 6.244 12.062 -2.5255 2.2682 -0.2468 15325TIP3 OH2 2548 6.202 7.814 4.258 -0.1160 -0.3026 -0.3287 15325TIP3 H1 2549 6.157 7.879 4.311 0.7616 -1.1795 1.5787 15325TIP3 H2 2550 6.270 7.863 4.212 1.2664 0.0298 1.9361 15326TIP3 OH2 2551 3.533 7.622 9.615 1.0896 -0.1635 -0.2954 15326TIP3 H1 2552 3.551 7.584 9.701 1.1479 0.0293 -0.2226 15326TIP3 H2 2553 3.599 7.690 9.604 0.1934 0.7939 0.1357 15327TIP3 OH2 2554 7.159 10.855 12.127 0.7843 0.2197 -0.4393 15327TIP3 H1 2555 7.200 10.834 12.210 2.1000 -0.5284 -1.2483 15327TIP3 H2 2556 7.094 10.786 12.114 1.5395 -0.4695 -0.6620 15328TIP3 OH2 2557 9.773 2.397 -0.008 -0.1397 0.1798 0.0139 15328TIP3 H1 2558 9.747 2.406 0.084 -1.1647 -1.0083 -0.1298 15328TIP3 H2 2559 9.811 2.309 -0.013 -0.2741 0.1612 -0.7446 15329TIP3 OH2 2560 0.531 1.072 0.948 -0.7675 0.2872 -0.3255 15329TIP3 H1 2561 0.542 1.141 1.014 -0.0606 -1.1673 1.1422 15329TIP3 H2 2562 0.588 1.099 0.876 -0.4746 1.2280 0.2418 15330TIP3 OH2 2563 2.312 5.837 0.881 0.3213 -0.5609 0.1897 15330TIP3 H1 2564 2.250 5.793 0.823 0.6396 0.3503 -0.8658 15330TIP3 H2 2565 2.394 5.837 0.832 0.3416 1.1592 0.1776 15331TIP3 OH2 2566 9.652 0.455 0.645 0.3449 -0.1762 -0.6870 15331TIP3 H1 2567 9.672 0.530 0.701 -0.7500 0.1449 -0.7034 15331TIP3 H2 2568 9.618 0.389 0.705 -1.2419 0.3230 -0.9894 15332TIP3 OH2 2569 0.937 7.420 10.255 0.4845 -0.4299 0.4708 15332TIP3 H1 2570 0.871 7.361 10.219 -0.8779 -0.2356 2.4899 15332TIP3 H2 2571 0.989 7.446 10.179 -1.0782 -1.4386 -1.0315 15333TIP3 OH2 2572 1.227 4.778 3.710 -0.0471 0.2300 -0.7277 15333TIP3 H1 2573 1.165 4.818 3.772 -1.2267 -3.6590 0.9481 15333TIP3 H2 2574 1.311 4.820 3.729 -0.7108 0.3967 2.4513 15334TIP3 OH2 2575 1.356 6.898 10.336 -0.1223 -0.3892 -0.6881 15334TIP3 H1 2576 1.323 6.818 10.293 0.1185 -0.0832 -1.4700 15334TIP3 H2 2577 1.451 6.885 10.339 -0.1467 -0.4650 -0.1051 15335TIP3 OH2 2578 9.715 5.422 11.703 0.2653 0.0105 -0.6221 15335TIP3 H1 2579 9.667 5.473 11.768 -2.0183 -1.1428 -1.3068 15335TIP3 H2 2580 9.728 5.482 11.630 0.2634 0.4767 -0.2398 15336TIP3 OH2 2581 6.704 7.833 1.083 -0.2357 0.6159 -0.7171 15336TIP3 H1 2582 6.667 7.748 1.105 -0.1431 -0.0129 -2.7589 15336TIP3 H2 2583 6.796 7.827 1.110 -0.7469 0.9733 1.2844 15337TIP3 OH2 2584 1.213 8.814 11.677 0.1106 0.2534 -0.5087 15337TIP3 H1 2585 1.206 8.750 11.748 -2.3242 0.9614 -0.0361 15337TIP3 H2 2586 1.234 8.896 11.722 -0.9322 0.5983 -0.6212 15338TIP3 OH2 2587 6.178 9.542 13.017 0.3236 -0.2296 0.1746 15338TIP3 H1 2588 6.183 9.484 13.093 0.3379 -1.0817 -0.4558 15338TIP3 H2 2589 6.090 9.580 13.020 -0.7755 -2.4926 -0.9406 15339TIP3 OH2 2590 10.551 7.224 12.765 -0.0665 0.4185 0.0548 15339TIP3 H1 2591 10.538 7.302 12.710 1.7383 -0.8798 -2.4142 15339TIP3 H2 2592 10.643 7.230 12.792 0.1817 -1.0013 -0.4363 15340TIP3 OH2 2593 9.924 6.431 0.333 0.5935 0.0939 -0.4150 15340TIP3 H1 2594 9.913 6.467 0.421 -1.0525 -0.6422 -0.2941 15340TIP3 H2 2595 10.019 6.416 0.326 1.1794 2.8980 0.1005 15341TIP3 OH2 2596 10.576 10.543 12.366 -0.0172 0.0555 0.1704 15341TIP3 H1 2597 10.526 10.520 12.444 -2.1883 0.8517 -0.9122 15341TIP3 H2 2598 10.553 10.476 12.302 0.0235 0.6350 -0.4593 15342TIP3 OH2 2599 3.574 0.670 12.231 0.3178 -0.4062 -0.5047 15342TIP3 H1 2600 3.590 0.587 12.276 1.5572 -0.0846 -0.2947 15342TIP3 H2 2601 3.662 0.704 12.213 -0.1320 1.5160 0.6420 15343TIP3 OH2 2602 10.637 3.295 4.222 0.1795 0.6594 -0.1166 15343TIP3 H1 2603 10.634 3.358 4.294 -0.3417 1.6204 -0.9438 15343TIP3 H2 2604 10.555 3.311 4.174 0.7683 0.4179 -1.2190 15344TIP3 OH2 2605 5.176 5.124 11.806 0.2839 0.4068 0.2592 15344TIP3 H1 2606 5.141 5.118 11.717 -0.1886 0.9667 0.4018 15344TIP3 H2 2607 5.184 5.218 11.822 2.6046 0.3035 -0.0477 15345TIP3 OH2 2608 3.611 2.690 3.966 -0.3003 0.7669 0.3176 15345TIP3 H1 2609 3.699 2.722 3.949 0.6535 -1.4438 0.8527 15345TIP3 H2 2610 3.621 2.597 3.986 -2.5896 0.7423 1.8332 15346TIP3 OH2 2611 7.318 2.122 8.628 -0.0447 -0.0016 -0.3763 15346TIP3 H1 2612 7.341 2.038 8.587 -0.1328 -0.0084 -0.4116 15346TIP3 H2 2613 7.223 2.123 8.629 -0.0480 -0.2804 0.3982 15347TIP3 OH2 2614 7.060 9.638 9.654 -0.1515 0.1091 -0.1587 15347TIP3 H1 2615 7.035 9.673 9.739 -0.8875 -1.2564 0.2248 15347TIP3 H2 2616 7.040 9.544 9.660 -0.7391 0.0670 -2.0125 15348TIP3 OH2 2617 11.694 9.029 11.384 0.4700 -0.1371 -0.2382 15348TIP3 H1 2618 11.753 9.016 11.310 0.7888 0.8458 -0.1681 15348TIP3 H2 2619 11.621 8.969 11.368 1.2230 -0.9605 -0.6077 15349TIP3 OH2 2620 4.883 7.774 11.054 0.3883 0.0751 -0.6664 15349TIP3 H1 2621 4.868 7.712 11.126 -0.4331 0.3594 -0.5756 15349TIP3 H2 2622 4.796 7.811 11.036 1.1028 2.5630 0.5205 15350TIP3 OH2 2623 5.810 0.765 11.438 -0.0354 -0.3905 -0.0498 15350TIP3 H1 2624 5.727 0.737 11.398 0.8160 0.6902 -2.8083 15350TIP3 H2 2625 5.851 0.684 11.466 -0.8233 -1.2224 -1.1971 15351TIP3 OH2 2626 10.633 9.176 9.427 -0.5102 0.0845 0.0139 15351TIP3 H1 2627 10.543 9.149 9.444 -0.3656 0.3685 1.3502 15351TIP3 H2 2628 10.685 9.096 9.441 -0.4597 0.1549 0.2334 15352TIP3 OH2 2629 1.391 8.216 2.724 0.5166 0.6797 -0.5910 15352TIP3 H1 2630 1.436 8.266 2.656 0.8777 0.3749 -0.5757 15352TIP3 H2 2631 1.394 8.272 2.802 1.6013 0.3176 -0.3572 15353TIP3 OH2 2632 0.932 6.606 13.048 0.1966 -0.0247 0.3442 15353TIP3 H1 2633 1.001 6.551 13.084 0.7435 -0.5457 -1.4258 15353TIP3 H2 2634 0.946 6.692 13.088 1.4997 -0.2724 0.4564 15354TIP3 OH2 2635 6.323 5.412 3.148 0.7135 -0.2772 -0.0507 15354TIP3 H1 2636 6.316 5.493 3.198 0.9669 -0.4759 0.3060 15354TIP3 H2 2637 6.236 5.373 3.155 -0.1918 1.1451 -2.2711 15355TIP3 OH2 2638 1.573 10.250 3.216 0.1117 0.3967 0.1172 15355TIP3 H1 2639 1.562 10.310 3.291 0.4556 0.9563 -0.2751 15355TIP3 H2 2640 1.575 10.163 3.256 0.5874 0.7079 0.7955 15356TIP3 OH2 2641 4.456 1.702 0.327 -0.3673 -0.1848 -0.0817 15356TIP3 H1 2642 4.513 1.666 0.395 0.5980 2.2024 0.4844 15356TIP3 H2 2643 4.516 1.727 0.257 -0.9601 0.5503 -0.3329 15357TIP3 OH2 2644 6.861 4.246 1.891 0.6665 0.3354 0.3341 15357TIP3 H1 2645 6.951 4.217 1.871 0.8899 0.7885 0.6723 15357TIP3 H2 2646 6.844 4.315 1.827 -0.4203 -1.4977 -1.4798 15358TIP3 OH2 2647 11.602 9.169 10.072 0.4749 0.1654 -0.2022 15358TIP3 H1 2648 11.656 9.208 10.004 1.0586 -1.6630 -0.8672 15358TIP3 H2 2649 11.659 9.162 10.148 -0.6227 3.6896 1.1580 15359TIP3 OH2 2650 6.621 2.232 0.913 -0.1719 -0.2535 0.2813 15359TIP3 H1 2651 6.630 2.188 0.828 -0.0109 3.7764 -2.0309 15359TIP3 H2 2652 6.528 2.229 0.932 -0.3633 -0.2920 -0.6149 15360TIP3 OH2 2653 2.533 11.334 8.670 -0.0329 -0.0363 -0.2924 15360TIP3 H1 2654 2.620 11.319 8.708 -0.0721 0.5686 0.0491 15360TIP3 H2 2655 2.550 11.355 8.579 0.6308 4.6009 0.6664 15361TIP3 OH2 2656 10.165 8.528 7.766 0.6471 0.6508 -0.1657 15361TIP3 H1 2657 10.251 8.505 7.802 0.5711 1.0377 0.2602 15361TIP3 H2 2658 10.165 8.490 7.678 1.0610 0.2137 0.0212 15362TIP3 OH2 2659 3.934 3.993 11.413 0.1307 -0.3300 0.0720 15362TIP3 H1 2660 3.863 3.932 11.434 0.0994 -0.6650 -0.9375 15362TIP3 H2 2661 3.984 4.001 11.494 -1.8901 1.0645 1.2718 15363TIP3 OH2 2662 0.394 10.468 2.476 0.0544 0.0322 -0.9151 15363TIP3 H1 2663 0.340 10.505 2.406 0.2939 0.5020 -0.8591 15363TIP3 H2 2664 0.457 10.413 2.431 -0.9209 -1.1174 -0.9295 15364TIP3 OH2 2665 4.173 6.689 11.600 0.4524 -0.8347 -0.0463 15364TIP3 H1 2666 4.241 6.632 11.563 -0.1103 -1.2915 -0.3875 15364TIP3 H2 2667 4.160 6.656 11.689 0.4984 -0.9015 -0.0644 15365TIP3 OH2 2668 2.747 3.811 2.345 -0.5572 0.1410 -0.1373 15365TIP3 H1 2669 2.796 3.847 2.419 -1.4226 1.6848 -0.2838 15365TIP3 H2 2670 2.814 3.793 2.279 -0.1502 2.5299 -0.4719 15366TIP3 OH2 2671 7.483 0.409 10.281 -0.2484 -0.6699 0.6258 15366TIP3 H1 2672 7.417 0.386 10.346 -1.1673 0.2197 0.0320 15366TIP3 H2 2673 7.540 0.472 10.326 -0.2737 -0.8271 0.8821 15367TIP3 OH2 2674 4.808 7.136 11.900 0.2012 0.0836 0.0843 15367TIP3 H1 2675 4.858 7.163 11.822 -0.6105 -0.9899 -0.8313 15367TIP3 H2 2676 4.777 7.218 11.938 3.8540 0.9713 1.5808 15368TIP3 OH2 2677 7.712 10.272 0.599 0.7592 0.4638 -0.2483 15368TIP3 H1 2678 7.671 10.347 0.643 -1.2325 -0.5163 -0.3214 15368TIP3 H2 2679 7.688 10.197 0.653 0.9266 -0.3733 -1.3146 15369TIP3 OH2 2680 4.114 9.411 9.539 0.4179 0.0728 -0.2492 15369TIP3 H1 2681 4.061 9.472 9.489 -0.0820 0.1413 0.3435 15369TIP3 H2 2682 4.087 9.324 9.509 -0.8356 0.0655 0.7942 15370TIP3 OH2 2683 2.546 3.485 10.943 -0.8560 0.4309 0.3607 15370TIP3 H1 2684 2.615 3.501 11.007 -0.6061 0.6499 0.0420 15370TIP3 H2 2685 2.555 3.557 10.881 -2.2593 1.2489 1.0629 15371TIP3 OH2 2686 5.710 7.730 13.087 0.1142 -0.6409 -0.4341 15371TIP3 H1 2687 5.681 7.639 13.081 0.4373 -0.7221 -0.8843 15371TIP3 H2 2688 5.652 7.777 13.027 -1.6016 -0.1250 1.5214 15372TIP3 OH2 2689 4.652 9.058 11.914 -0.3139 -0.2011 -0.5366 15372TIP3 H1 2690 4.723 9.040 11.976 -1.3294 -1.9513 0.1969 15372TIP3 H2 2691 4.613 9.140 11.945 0.4784 0.0144 -0.0880 15373TIP3 OH2 2692 4.708 8.693 0.576 -0.0291 -0.4716 0.1616 15373TIP3 H1 2693 4.796 8.704 0.539 0.3473 2.5992 1.6186 15373TIP3 H2 2694 4.660 8.771 0.547 -0.8761 0.0793 2.7570 15374TIP3 OH2 2695 5.799 3.445 12.371 0.8317 0.2906 0.1796 15374TIP3 H1 2696 5.771 3.431 12.280 -0.3132 -0.8161 0.6703 15374TIP3 H2 2697 5.883 3.399 12.378 -0.6707 -2.6791 0.5178 15375TIP3 OH2 2698 0.912 4.167 0.713 -0.1437 -0.6343 0.6608 15375TIP3 H1 2699 0.898 4.173 0.808 -0.4472 -0.3691 0.6039 15375TIP3 H2 2700 0.882 4.079 0.690 -2.1625 0.0318 0.4913 15376TIP3 OH2 2701 9.692 5.208 0.368 -0.5428 -0.2181 -0.1564 15376TIP3 H1 2702 9.748 5.250 0.434 -0.2603 -0.3883 -0.2862 15376TIP3 H2 2703 9.668 5.278 0.308 2.5494 -0.7474 -2.2547 15377TIP3 OH2 2704 2.641 2.707 4.510 -0.3355 -0.0994 0.1729 15377TIP3 H1 2705 2.705 2.649 4.551 1.5419 1.0918 -0.9465 15377TIP3 H2 2706 2.664 2.706 4.417 -2.0402 0.2997 -0.2922 15378TIP3 OH2 2707 10.190 5.886 11.348 0.2059 -0.6368 -0.0900 15378TIP3 H1 2708 10.259 5.953 11.343 0.1954 -0.6143 0.0739 15378TIP3 H2 2709 10.170 5.880 11.441 0.1861 -0.8480 -0.1092 15379TIP3 OH2 2710 10.955 6.717 8.690 0.2861 -0.5632 0.2204 15379TIP3 H1 2711 11.045 6.745 8.673 -0.6248 1.9221 -1.0991 15379TIP3 H2 2712 10.920 6.785 8.749 -1.0423 -0.8134 -0.2461 15380TIP3 OH2 2713 8.899 9.887 1.263 0.3943 0.3501 0.2558 15380TIP3 H1 2714 8.938 9.800 1.269 0.4009 0.3091 -0.3884 15380TIP3 H2 2715 8.925 9.920 1.177 0.4433 1.0165 0.5183 15381TIP3 OH2 2716 7.278 11.168 2.954 0.2591 0.1768 -0.4099 15381TIP3 H1 2717 7.249 11.207 2.871 -0.5727 0.9336 0.2221 15381TIP3 H2 2718 7.284 11.074 2.936 1.5117 0.4722 -1.7373 15382TIP3 OH2 2719 7.362 7.822 12.491 0.1441 0.4441 0.5320 15382TIP3 H1 2720 7.415 7.897 12.465 -1.6990 1.3164 -1.0224 15382TIP3 H2 2721 7.425 7.752 12.508 1.7914 1.2883 -1.5579 15383TIP3 OH2 2722 8.067 11.474 0.310 0.4562 -0.2800 0.1120 15383TIP3 H1 2723 8.102 11.385 0.317 -0.1066 -0.7304 -1.9815 15383TIP3 H2 2724 7.975 11.461 0.290 1.1542 0.4459 -5.1011 15384TIP3 OH2 2725 4.850 11.024 0.550 -0.8401 -0.1514 0.5968 15384TIP3 H1 2726 4.818 11.005 0.462 -1.2050 -1.1185 0.9237 15384TIP3 H2 2727 4.775 11.064 0.595 -0.7700 -0.0022 0.5822 15385TIP3 OH2 2728 2.053 11.479 8.386 0.1735 -0.2802 -0.0538 15385TIP3 H1 2729 2.116 11.543 8.418 0.7334 0.2757 -2.1066 15385TIP3 H2 2730 2.102 11.425 8.324 -0.8429 -1.2516 -0.0556 15386TIP3 OH2 2731 9.878 11.030 11.860 0.1521 -0.5686 0.5149 15386TIP3 H1 2732 9.814 10.959 11.856 -0.2900 -0.2215 1.2596 15386TIP3 H2 2733 9.939 11.011 11.788 -0.0081 -1.6458 0.6430 15387TIP3 OH2 2734 3.049 4.950 11.623 0.0344 -0.2533 0.4675 15387TIP3 H1 2735 2.999 5.031 11.612 1.7436 0.7905 0.0752 15387TIP3 H2 2736 3.038 4.904 11.540 -0.5789 -0.2236 0.5253 15388TIP3 OH2 2737 10.631 6.895 1.515 -0.2650 0.1681 1.0954 15388TIP3 H1 2738 10.702 6.882 1.452 -0.0279 1.3713 1.0971 15388TIP3 H2 2739 10.641 6.985 1.544 -1.2517 0.0686 1.7849 15389TIP3 OH2 2740 2.243 10.442 12.711 -0.0037 -0.1358 -0.1512 15389TIP3 H1 2741 2.231 10.348 12.723 0.2007 -0.1459 -0.0180 15389TIP3 H2 2742 2.159 10.481 12.737 0.1802 -0.2152 0.5942 15390TIP3 OH2 2743 9.605 1.699 12.851 -0.3540 -0.5110 0.8169 15390TIP3 H1 2744 9.533 1.754 12.882 -1.6062 -2.1422 0.9778 15390TIP3 H2 2745 9.562 1.634 12.796 1.0680 -1.3410 0.6470 15391TIP3 OH2 2746 2.965 9.924 0.440 -0.0205 -0.7386 0.2969 15391TIP3 H1 2747 2.886 9.961 0.400 -0.2025 -0.6551 0.7236 15391TIP3 H2 2748 3.036 9.981 0.411 -0.3262 0.0722 1.1039 15392TIP3 OH2 2749 3.893 8.723 11.029 0.5429 -0.1661 -0.2648 15392TIP3 H1 2750 3.941 8.799 10.998 -0.6190 1.9096 2.5783 15392TIP3 H2 2751 3.961 8.665 11.065 1.3775 -0.2382 -1.8758 15393TIP3 OH2 2752 9.644 6.741 13.034 0.1406 0.0372 -0.0603 15393TIP3 H1 2753 9.563 6.708 13.073 -0.3557 -0.6681 -1.6114 15393TIP3 H2 2754 9.667 6.676 12.968 0.9809 1.1392 -0.8913 15394TIP3 OH2 2755 11.287 7.499 12.925 0.8329 0.0627 -0.0468 15394TIP3 H1 2756 11.364 7.506 12.869 0.0035 2.3982 -0.9890 15394TIP3 H2 2757 11.323 7.489 13.013 2.1681 -0.6900 -0.6306 15395TIP3 OH2 2758 11.515 0.060 12.664 0.5736 0.4065 0.5410 15395TIP3 H1 2759 11.475 0.141 12.694 0.7815 1.2684 -1.3570 15395TIP3 H2 2760 11.602 0.086 12.633 1.2749 -0.8292 1.3531 15396TIP3 OH2 2761 4.710 6.152 9.525 -0.0194 0.3338 -0.1334 15396TIP3 H1 2762 4.780 6.213 9.550 0.6189 -0.3340 -0.2412 15396TIP3 H2 2763 4.630 6.203 9.531 0.5347 1.2734 -0.5324 15397TIP3 OH2 2764 7.454 7.308 12.506 0.9682 -0.0408 0.5050 15397TIP3 H1 2765 7.493 7.335 12.423 2.6808 0.3442 1.3841 15397TIP3 H2 2766 7.431 7.216 12.493 1.1269 0.0415 -0.4226 15398TIP3 OH2 2767 8.574 2.657 4.792 -0.0646 -0.4742 0.5165 15398TIP3 H1 2768 8.506 2.657 4.725 -1.3682 -2.2438 1.7540 15398TIP3 H2 2769 8.604 2.566 4.795 0.0869 -0.3929 2.2207 15399TIP3 OH2 2770 10.876 3.558 4.030 -0.3997 1.0608 -0.0467 15399TIP3 H1 2771 10.939 3.496 4.065 1.1657 1.2913 -2.2294 15399TIP3 H2 2772 10.872 3.629 4.094 2.2013 1.4004 -0.1538 15400TIP3 OH2 2773 10.540 10.678 1.370 -0.2049 -0.2577 0.0812 15400TIP3 H1 2774 10.603 10.631 1.424 1.9782 0.7724 -1.4052 15400TIP3 H2 2775 10.570 10.664 1.280 1.0480 4.2633 -0.4924 15401TIP3 OH2 2776 7.227 6.932 1.522 -0.8115 -0.3031 -0.5617 15401TIP3 H1 2777 7.225 6.953 1.428 -4.3022 0.1640 -0.5037 15401TIP3 H2 2778 7.192 7.010 1.564 1.4312 -0.1914 1.3116 15402TIP3 OH2 2779 8.868 5.993 3.370 0.0416 -0.0925 0.3730 15402TIP3 H1 2780 8.860 6.057 3.299 -1.1081 -0.0470 0.5176 15402TIP3 H2 2781 8.848 6.044 3.449 -0.1295 -0.4665 0.5704 15403TIP3 OH2 2782 4.661 7.883 10.584 -0.1385 0.0033 -0.1012 15403TIP3 H1 2783 4.662 7.935 10.664 -1.5589 0.0624 -0.0871 15403TIP3 H2 2784 4.669 7.793 10.613 4.0121 0.1730 -0.2207 15404TIP3 OH2 2785 8.690 2.904 2.728 -0.0468 0.0594 0.0440 15404TIP3 H1 2786 8.684 2.850 2.806 -3.4795 -0.6000 -0.5143 15404TIP3 H2 2787 8.685 2.994 2.760 1.7030 -0.0577 0.7225 15405TIP3 OH2 2788 2.599 9.901 11.866 0.1871 -0.3572 -0.0786 15405TIP3 H1 2789 2.656 9.977 11.862 0.2812 -0.3957 0.4951 15405TIP3 H2 2790 2.657 9.826 11.854 0.1963 -0.3733 0.0667 15406TIP3 OH2 2791 2.138 2.848 0.862 0.1996 -0.1998 0.1610 15406TIP3 H1 2792 2.089 2.927 0.838 -2.2648 -1.3303 1.0682 15406TIP3 H2 2793 2.166 2.811 0.778 -1.9537 -0.2922 -0.6014 15407TIP3 OH2 2794 4.793 10.698 2.105 0.6401 -0.0481 0.6033 15407TIP3 H1 2795 4.843 10.674 2.026 -0.1962 -1.2278 0.4069 15407TIP3 H2 2796 4.776 10.614 2.148 -0.5687 0.4112 1.0319 15408TIP3 OH2 2797 4.363 11.058 11.405 0.7174 -0.5492 0.0892 15408TIP3 H1 2798 4.375 11.150 11.379 -0.6855 -0.0392 1.1190 15408TIP3 H2 2799 4.345 11.062 11.498 1.6774 -1.9911 0.3672 15409TIP3 OH2 2800 3.305 5.359 3.671 0.0294 0.8523 -0.0661 15409TIP3 H1 2801 3.222 5.312 3.682 0.3162 0.5594 1.0897 15409TIP3 H2 2802 3.340 5.327 3.588 -0.6037 0.3238 -0.1389 15410TIP3 OH2 2803 10.185 11.059 10.079 0.0849 -0.2656 -0.7184 15410TIP3 H1 2804 10.246 11.114 10.030 0.9561 0.8414 1.4829 15410TIP3 H2 2805 10.141 11.119 10.139 -1.4769 -1.4393 -0.6208 15411TIP3 OH2 2806 8.585 4.846 0.724 -0.1392 -0.3866 0.0629 15411TIP3 H1 2807 8.491 4.832 0.715 -0.0969 -1.3295 0.9780 15411TIP3 H2 2808 8.624 4.765 0.694 0.3123 -0.5950 1.1722 15412TIP3 OH2 2809 6.729 1.178 0.105 0.1545 0.0373 0.0960 15412TIP3 H1 2810 6.816 1.188 0.143 -0.2482 1.3884 0.7486 15412TIP3 H2 2811 6.718 1.255 0.049 -0.8544 0.2422 0.5401 15413TIP3 OH2 2812 10.853 0.289 4.146 0.3957 0.3910 -0.0973 15413TIP3 H1 2813 10.790 0.339 4.199 -0.1286 -2.1716 1.9135 15413TIP3 H2 2814 10.800 0.222 4.103 1.4585 -0.3854 -0.2222 15414TIP3 OH2 2815 10.642 0.650 11.702 -0.2763 0.1965 -0.0506 15414TIP3 H1 2816 10.716 0.708 11.688 -0.2951 0.0596 -0.7263 15414TIP3 H2 2817 10.606 0.678 11.787 0.1878 0.6440 0.0059 15415TIP3 OH2 2818 0.371 4.320 9.025 -0.4573 0.4729 -0.0074 15415TIP3 H1 2819 0.351 4.408 8.995 -1.4465 0.7039 1.2358 15415TIP3 H2 2820 0.296 4.295 9.079 -0.8500 -1.6648 -1.3994 15416TIP3 OH2 2821 3.757 6.519 10.435 0.0708 0.0501 -0.2534 15416TIP3 H1 2822 3.778 6.495 10.345 -1.7538 -2.1671 -0.1662 15416TIP3 H2 2823 3.664 6.500 10.444 0.5727 -1.5756 2.6195 15417TIP3 OH2 2824 10.658 0.757 0.135 0.0392 -0.3823 -0.0793 15417TIP3 H1 2825 10.601 0.827 0.103 -0.9914 -0.1117 2.1331 15417TIP3 H2 2826 10.737 0.803 0.166 -0.1186 -0.3295 0.2481 15418TIP3 OH2 2827 9.860 3.864 9.355 0.8225 0.2845 -0.2747 15418TIP3 H1 2828 9.920 3.794 9.381 1.8453 1.9993 2.3810 15418TIP3 H2 2829 9.772 3.827 9.369 1.3456 -0.2801 1.7941 15419TIP3 OH2 2830 1.856 6.592 11.718 -0.4804 -0.2802 0.6581 15419TIP3 H1 2831 1.950 6.589 11.699 -0.4644 1.6038 0.2496 15419TIP3 H2 2832 1.838 6.508 11.762 1.5835 -0.2850 1.6231 15420TIP3 OH2 2833 5.848 1.863 12.438 0.3533 0.6708 0.1136 15420TIP3 H1 2834 5.814 1.935 12.385 -0.1791 1.1286 1.0587 15420TIP3 H2 2835 5.872 1.903 12.521 1.8461 0.0859 -0.0088 15421TIP3 OH2 2836 6.651 2.894 2.818 -0.1151 0.0549 0.3354 15421TIP3 H1 2837 6.691 2.873 2.902 2.4610 0.4283 -0.7129 15421TIP3 H2 2838 6.635 2.988 2.822 2.3812 0.5868 -0.4307 15422TIP3 OH2 2839 8.030 10.128 1.593 -0.1055 0.0898 0.1618 15422TIP3 H1 2840 8.013 10.180 1.514 -0.6725 -1.0099 -0.4613 15422TIP3 H2 2841 8.126 10.128 1.601 -0.1045 1.9369 0.6893 15423TIP3 OH2 2842 0.496 7.680 4.460 -0.4237 -0.2095 0.2564 15423TIP3 H1 2843 0.508 7.613 4.528 0.8201 0.0882 0.3439 15423TIP3 H2 2844 0.573 7.671 4.404 0.0394 1.5030 0.5769 15424TIP3 OH2 2845 6.602 11.068 2.768 -0.0565 0.5020 -0.5514 15424TIP3 H1 2846 6.567 11.146 2.726 1.4759 0.8897 -1.1923 15424TIP3 H2 2847 6.692 11.060 2.734 -0.2452 -1.6897 -0.7286 15425TIP3 OH2 2848 11.755 7.022 8.288 -0.2800 0.1708 0.3561 15425TIP3 H1 2849 11.788 7.110 8.272 1.8449 -0.2528 2.0096 15425TIP3 H2 2850 11.723 6.993 8.202 1.6155 1.4896 -0.8705 15426TIP3 OH2 2851 10.892 2.342 2.134 0.0660 0.0150 0.1018 15426TIP3 H1 2852 10.886 2.438 2.130 -1.2884 -0.0755 -0.5909 15426TIP3 H2 2853 10.973 2.325 2.183 1.9436 1.5044 -2.2726 15427TIP3 OH2 2854 9.470 6.904 1.927 -0.2360 -0.3983 0.1900 15427TIP3 H1 2855 9.481 6.990 1.885 -0.3965 -0.0076 0.9171 15427TIP3 H2 2856 9.461 6.842 1.854 -0.0547 0.1951 -0.3464 15428TIP3 OH2 2857 5.227 3.935 1.496 0.0960 -0.3060 -0.1757 15428TIP3 H1 2858 5.261 4.001 1.436 1.8226 -1.7227 -0.8570 15428TIP3 H2 2859 5.270 3.954 1.579 1.1733 -0.9997 -0.5643 15429TIP3 OH2 2860 1.316 11.134 8.946 -0.4278 0.3200 -0.2962 15429TIP3 H1 2861 1.361 11.107 9.026 1.8527 1.5744 -1.0652 15429TIP3 H2 2862 1.378 11.114 8.876 -2.1673 -0.2942 -1.7411 15430TIP3 OH2 2863 5.251 3.776 0.852 0.0195 -0.3601 -0.3098 15430TIP3 H1 2864 5.205 3.750 0.772 -1.6899 -0.6726 0.7118 15430TIP3 H2 2865 5.323 3.831 0.822 0.6084 -2.0415 -2.1877 15431TIP3 OH2 2866 10.317 0.907 2.338 0.0581 -0.5325 -0.6266 15431TIP3 H1 2867 10.363 0.848 2.278 -0.5693 -1.2833 -0.3915 15431TIP3 H2 2868 10.258 0.957 2.281 0.4742 -0.2434 -0.8074 15432TIP3 OH2 2869 4.783 6.792 4.054 0.4302 -0.5788 0.3292 15432TIP3 H1 2870 4.763 6.882 4.026 -0.3962 -0.6063 0.7855 15432TIP3 H2 2871 4.856 6.765 3.999 -0.3843 -0.2152 -0.9598 15433TIP3 OH2 2872 0.245 9.455 2.035 0.1749 -0.1533 0.0253 15433TIP3 H1 2873 0.229 9.544 2.068 0.3631 -0.9695 2.5739 15433TIP3 H2 2874 0.249 9.402 2.114 0.8198 -2.3311 -1.4088 15434TIP3 OH2 2875 9.454 7.526 3.090 0.2127 -0.2357 -0.2676 15434TIP3 H1 2876 9.510 7.596 3.124 -0.3429 0.7487 -1.3251 15434TIP3 H2 2877 9.367 7.546 3.124 -0.4820 1.0969 -2.6071 15435TIP3 OH2 2878 3.155 3.698 11.018 -0.5286 0.4240 0.1152 15435TIP3 H1 2879 3.196 3.774 11.059 1.1073 -0.3413 -0.0046 15435TIP3 H2 2880 3.182 3.624 11.072 -0.6758 -0.2654 -0.7218 15436TIP3 OH2 2881 0.214 5.106 2.075 -0.2208 -0.2433 -0.3604 15436TIP3 H1 2882 0.290 5.124 2.019 0.4194 0.1573 0.6035 15436TIP3 H2 2883 0.224 5.015 2.102 0.6423 0.1566 0.7809 15437TIP3 OH2 2884 2.702 9.065 1.694 -0.1466 0.1107 0.6911 15437TIP3 H1 2885 2.674 9.141 1.744 -1.3697 -1.0031 1.8004 15437TIP3 H2 2886 2.623 9.039 1.645 0.7602 0.6210 -1.1536 15438TIP3 OH2 2887 3.658 11.489 2.228 -0.2246 -0.9307 -0.3894 15438TIP3 H1 2888 3.604 11.421 2.268 1.6744 -1.0534 2.1835 15438TIP3 H2 2889 3.661 11.559 2.293 1.4247 -0.2616 -1.1220 15439TIP3 OH2 2890 6.167 5.442 10.581 0.4562 0.2251 0.4565 15439TIP3 H1 2891 6.107 5.490 10.523 -1.0001 0.6135 2.2099 15439TIP3 H2 2892 6.241 5.502 10.593 -0.4052 1.2206 0.9939 15440TIP3 OH2 2893 5.496 5.879 2.898 0.1846 -0.5491 0.2882 15440TIP3 H1 2894 5.566 5.892 2.962 0.5289 1.3845 -0.4134 15440TIP3 H2 2895 5.474 5.967 2.868 -1.3235 -1.2566 -0.8351 15441TIP3 OH2 2896 4.148 6.621 1.610 0.2250 -0.1164 -0.3550 15441TIP3 H1 2897 4.086 6.675 1.561 -0.4118 -0.6783 -0.1727 15441TIP3 H2 2898 4.094 6.566 1.665 0.9036 -0.3137 0.1276 15442TIP3 OH2 2899 9.044 1.362 8.816 0.2218 -0.5768 0.1259 15442TIP3 H1 2900 9.047 1.441 8.870 -0.6354 -0.5756 0.1911 15442TIP3 H2 2901 9.131 1.356 8.777 0.5839 -0.1110 0.8459 15443TIP3 OH2 2902 10.371 4.142 0.307 0.2178 -0.0965 0.0099 15443TIP3 H1 2903 10.325 4.061 0.327 -0.3354 0.1071 -0.4032 15443TIP3 H2 2904 10.435 4.152 0.377 1.1820 -1.5624 -0.6223 15444TIP3 OH2 2905 2.550 11.708 2.087 0.4605 0.4017 -0.2321 15444TIP3 H1 2906 2.556 11.641 2.155 0.0495 -0.7120 -1.2509 15444TIP3 H2 2907 2.493 11.775 2.124 -1.1867 -0.9998 -0.0691 15445TIP3 OH2 2908 3.937 3.513 11.646 0.4036 0.2132 -0.3376 15445TIP3 H1 2909 3.909 3.595 11.687 -0.7971 -0.2966 -0.1329 15445TIP3 H2 2910 3.865 3.490 11.587 1.8597 0.6832 -2.4364 15446TIP3 OH2 2911 5.858 11.672 12.473 -0.0275 -0.0914 -0.5512 15446TIP3 H1 2912 5.910 11.592 12.477 -1.8376 -1.4042 -1.6886 15446TIP3 H2 2913 5.801 11.667 12.550 0.4940 0.6107 -0.1061 15447TIP3 OH2 2914 2.136 2.999 1.562 -0.1984 0.1996 -0.3165 15447TIP3 H1 2915 2.151 2.910 1.530 1.6811 0.7108 -1.0189 15447TIP3 H2 2916 2.167 3.055 1.491 1.8825 1.3695 1.3852 15448TIP3 OH2 2917 2.861 6.988 10.318 -0.2965 -0.3338 0.0971 15448TIP3 H1 2918 2.806 6.943 10.254 -0.7063 -0.6502 0.6718 15448TIP3 H2 2919 2.816 6.978 10.401 0.1611 0.2048 0.4217 15449TIP3 OH2 2920 10.132 4.401 2.849 0.5163 -0.6659 -0.4182 15449TIP3 H1 2921 10.192 4.351 2.905 0.4515 -0.0147 0.2440 15449TIP3 H2 2922 10.138 4.358 2.764 1.5509 -0.9206 -0.2301 15450TIP3 OH2 2923 3.315 11.509 2.899 0.0065 -0.9642 0.5015 15450TIP3 H1 2924 3.276 11.450 2.835 0.8858 -1.0909 0.0661 15450TIP3 H2 2925 3.264 11.496 2.979 -1.9587 0.1404 -0.5012 15451TIP3 OH2 2926 10.512 9.414 3.159 0.0302 0.0194 0.0363 15451TIP3 H1 2927 10.535 9.389 3.069 -0.2537 -0.1037 -0.0021 15451TIP3 H2 2928 10.579 9.478 3.183 -1.3719 2.0947 -1.2012 15452TIP3 OH2 2929 2.589 9.262 9.010 0.4033 -0.6873 -0.3450 15452TIP3 H1 2930 2.550 9.213 9.082 1.0099 0.5708 0.8677 15452TIP3 H2 2931 2.678 9.281 9.038 -0.0748 1.9334 -0.3033 15453TIP3 OH2 2932 10.404 11.130 1.888 -0.0018 0.1593 0.6233 15453TIP3 H1 2933 10.334 11.171 1.837 0.6035 0.2608 -0.1428 15453TIP3 H2 2934 10.393 11.166 1.976 -0.5373 0.6483 0.3664 15454TIP3 OH2 2935 6.998 1.714 10.112 0.1748 0.5182 0.3985 15454TIP3 H1 2936 7.050 1.660 10.171 2.5530 0.7575 -1.3000 15454TIP3 H2 2937 6.955 1.652 10.054 0.6558 0.3564 0.2075 15455TIP3 OH2 2938 8.122 1.797 3.116 0.3269 -0.2942 0.4872 15455TIP3 H1 2939 8.077 1.845 3.186 0.5524 0.3029 0.2351 15455TIP3 H2 2940 8.165 1.866 3.064 0.6187 -0.7718 0.0875 15456TIP3 OH2 2941 10.445 2.193 9.671 -0.7827 0.0020 0.5523 15456TIP3 H1 2942 10.452 2.100 9.691 2.0660 -0.3183 -1.4475 15456TIP3 H2 2943 10.454 2.199 9.576 -1.9596 2.2667 0.5047 15457TIP3 OH2 2944 10.116 6.754 2.832 -0.4526 0.1531 0.1414 15457TIP3 H1 2945 10.071 6.725 2.912 -0.1180 1.2743 0.7511 15457TIP3 H2 2946 10.134 6.847 2.847 2.8388 -0.4167 0.2833 15458TIP3 OH2 2947 4.917 2.725 3.460 -0.1483 -0.2582 -0.3948 15458TIP3 H1 2948 4.908 2.756 3.550 3.2877 1.6608 -0.5476 15458TIP3 H2 2949 4.878 2.795 3.407 -2.4037 -1.5028 -0.5085 15459TIP3 OH2 2950 3.784 11.723 3.537 -0.7802 -0.3144 0.2401 15459TIP3 H1 2951 3.742 11.641 3.563 1.6957 -2.4084 -1.8573 15459TIP3 H2 2952 3.785 11.719 3.441 -0.5501 2.2132 0.0806 15460TIP3 OH2 2953 3.820 11.193 0.559 0.0294 0.0079 -0.2159 15460TIP3 H1 2954 3.906 11.224 0.585 1.0918 -1.7606 -1.3655 15460TIP3 H2 2955 3.786 11.262 0.502 0.3592 1.0386 0.7934 15461TIP3 OH2 2956 5.098 10.269 1.844 -0.4960 -0.4975 -0.2238 15461TIP3 H1 2957 5.125 10.218 1.768 2.6797 0.7846 -0.1021 15461TIP3 H2 2958 5.176 10.275 1.899 -1.2617 2.6407 0.7641 15462TIP3 OH2 2959 7.236 1.432 1.342 -0.0296 0.2658 0.4570 15462TIP3 H1 2960 7.281 1.516 1.337 -1.9100 1.4747 2.3412 15462TIP3 H2 2961 7.264 1.395 1.426 0.8830 -1.0934 -0.4118 15463TIP3 OH2 2962 4.519 9.434 12.738 0.2713 -0.4834 -0.0167 15463TIP3 H1 2963 4.538 9.398 12.651 -0.1750 0.0312 -0.3319 15463TIP3 H2 2964 4.437 9.481 12.727 1.4644 1.7665 0.0473 15464TIP3 OH2 2965 3.999 9.192 2.078 0.5276 0.5886 -0.1254 15464TIP3 H1 2966 4.016 9.168 2.169 0.4480 -0.5215 -0.3822 15464TIP3 H2 2967 4.078 9.165 2.031 0.0771 0.0176 -0.5625 15465TIP3 OH2 2968 6.754 2.423 3.601 -0.0325 -0.7086 -0.2511 15465TIP3 H1 2969 6.711 2.502 3.568 -1.4503 -1.4771 -0.3151 15465TIP3 H2 2970 6.824 2.456 3.657 -0.2892 0.5962 -0.6641 15466TIP3 OH2 2971 3.925 5.263 12.599 0.1931 0.5681 -0.1388 15466TIP3 H1 2972 3.864 5.190 12.605 1.3552 -0.5582 -1.3844 15466TIP3 H2 2973 3.989 5.247 12.668 -1.2427 2.1704 1.6970 15467TIP3 OH2 2974 5.141 11.176 0.195 0.3701 -0.0887 -0.4919 15467TIP3 H1 2975 5.066 11.213 0.149 1.6258 -0.2095 -2.7738 15467TIP3 H2 2976 5.153 11.232 0.272 -2.2030 -0.2721 0.1046 15468TIP3 OH2 2977 6.551 10.781 3.025 0.3245 -0.2459 -0.2887 15468TIP3 H1 2978 6.498 10.831 3.087 2.1566 1.2425 0.2002 15468TIP3 H2 2979 6.492 10.760 2.954 -1.3461 -0.2621 1.0463 15469TIP3 OH2 2980 10.184 7.836 0.693 -0.7159 0.4109 0.1479 15469TIP3 H1 2981 10.256 7.779 0.664 -2.0704 -0.0204 -2.7177 15469TIP3 H2 2982 10.214 7.924 0.672 -1.0191 0.2223 -1.1454 15470TIP3 OH2 2983 6.787 4.998 12.752 0.2358 -0.1136 -0.6167 15470TIP3 H1 2984 6.812 5.026 12.665 1.0310 -0.2607 -0.4389 15470TIP3 H2 2985 6.860 5.024 12.808 -0.3451 0.1509 0.0427 15471TIP3 OH2 2986 0.868 1.942 8.527 0.5342 0.1346 -0.0976 15471TIP3 H1 2987 0.795 1.991 8.565 0.2813 -0.5859 0.3627 15471TIP3 H2 2988 0.832 1.904 8.447 1.0097 1.4850 -0.9876 15472TIP3 OH2 2989 9.117 8.459 2.226 -0.2599 0.2806 -0.4948 15472TIP3 H1 2990 9.186 8.413 2.178 -0.8232 -1.2908 0.1381 15472TIP3 H2 2991 9.035 8.431 2.184 -0.7648 -1.0696 1.2351 15473TIP3 OH2 2992 2.017 9.532 2.635 0.3061 -0.1242 -0.6058 15473TIP3 H1 2993 1.983 9.558 2.720 3.4511 -1.7732 1.3437 15473TIP3 H2 2994 2.106 9.567 2.633 0.6138 -0.8444 -2.8890 15474TIP3 OH2 2995 11.121 10.815 0.263 -0.1833 0.1804 -0.0900 15474TIP3 H1 2996 11.083 10.751 0.323 0.2503 -0.1253 -0.1354 15474TIP3 H2 2997 11.150 10.887 0.320 -1.8278 0.9352 -0.1616 15475TIP3 OH2 2998 0.056 2.772 12.630 0.3705 0.3204 -0.1478 15475TIP3 H1 2999 0.151 2.784 12.629 0.1862 2.0963 -1.9742 15475TIP3 H2 3000 0.034 2.742 12.541 -0.7502 -0.4736 0.3676 15476TIP3 OH2 3001 4.592 7.867 12.840 -0.6455 0.0795 -0.0412 15476TIP3 H1 3002 4.673 7.878 12.789 -0.0856 4.7031 1.3529 15476TIP3 H2 3003 4.532 7.822 12.780 2.1381 -1.3115 -2.0107 15477TIP3 OH2 3004 5.955 9.258 13.057 0.0067 0.3136 -0.1707 15477TIP3 H1 3005 5.927 9.169 13.077 1.0551 0.5171 2.8131 15477TIP3 H2 3006 6.038 9.268 13.104 0.3540 2.5975 -1.1346 15478TIP3 OH2 3007 7.224 9.018 2.466 -0.7764 -0.1784 -0.1445 15478TIP3 H1 3008 7.206 9.061 2.550 -1.5041 -0.9209 0.1045 15478TIP3 H2 3009 7.230 8.925 2.488 -0.7886 -0.3634 -0.8869 15479TIP3 OH2 3010 6.855 3.471 10.278 -0.0496 -0.1640 0.2329 15479TIP3 H1 3011 6.764 3.500 10.281 -0.4593 -1.3064 -0.6326 15479TIP3 H2 3012 6.858 3.393 10.333 0.8548 0.9523 1.8416 15480TIP3 OH2 3013 5.209 4.033 2.066 -0.3398 0.5546 0.0186 15480TIP3 H1 3014 5.182 4.125 2.064 -1.0422 0.3538 -2.0401 15480TIP3 H2 3015 5.300 4.034 2.035 -0.2874 0.5653 0.1715 15481TIP3 OH2 3016 8.942 0.706 3.073 -0.3108 0.3362 -0.8362 15481TIP3 H1 3017 8.955 0.791 3.116 -2.2849 -0.0455 0.6078 15481TIP3 H2 3018 8.921 0.645 3.143 1.5573 -1.5313 -1.7904 15482TIP3 OH2 3019 10.800 5.665 2.490 0.3181 -0.1564 0.2628 15482TIP3 H1 3020 10.873 5.683 2.431 1.8666 0.6259 2.3098 15482TIP3 H2 3021 10.838 5.671 2.578 -1.7188 -2.0059 1.3667 15483TIP3 OH2 3022 3.693 11.594 3.013 -0.6716 0.0491 0.3218 15483TIP3 H1 3023 3.725 11.660 2.952 -1.1286 0.1041 0.1351 15483TIP3 H2 3024 3.738 11.614 3.095 -0.6797 0.4908 0.2227 15484TIP3 OH2 3025 9.347 4.861 10.148 0.1494 -0.1097 0.2776 15484TIP3 H1 3026 9.307 4.864 10.235 -1.8540 0.6188 -0.6049 15484TIP3 H2 3027 9.440 4.872 10.164 -0.3516 2.2436 2.2211 15485TIP3 OH2 3028 4.813 3.006 9.815 0.1168 -0.0838 -0.0874 15485TIP3 H1 3029 4.841 3.079 9.870 1.0264 -0.6085 0.1714 15485TIP3 H2 3030 4.882 2.941 9.825 -0.9018 -1.1839 0.0799 15486TIP3 OH2 3031 5.482 7.766 2.991 -0.0710 0.2538 0.0998 15486TIP3 H1 3032 5.387 7.773 2.995 -0.2880 -0.9507 -1.7734 15486TIP3 H2 3033 5.503 7.688 3.042 -0.2607 -0.3216 -0.6804 15487TIP3 OH2 3034 3.023 10.218 11.828 -0.0503 -0.6574 0.3941 15487TIP3 H1 3035 3.028 10.283 11.758 -3.1445 2.1278 2.4868 15487TIP3 H2 3036 3.100 10.235 11.882 1.5907 -1.8918 -1.4019 15488TIP3 OH2 3037 11.713 10.452 0.153 0.6485 -0.0755 -0.6571 15488TIP3 H1 3038 11.772 10.377 0.148 0.3917 -0.2837 -0.5738 15488TIP3 H2 3039 11.768 10.527 0.130 0.5948 -0.4428 -2.0283 15489TIP3 OH2 3040 7.784 4.224 11.758 0.2750 -0.1543 -0.3434 15489TIP3 H1 3041 7.836 4.255 11.683 -2.5829 -0.3344 -2.5550 15489TIP3 H2 3042 7.704 4.276 11.755 -0.3672 -0.8796 2.0523 15490TIP3 OH2 3043 1.076 9.997 12.523 -0.2276 -0.5013 -0.2215 15490TIP3 H1 3044 1.108 10.063 12.461 -1.8152 -0.7715 -1.3931 15490TIP3 H2 3045 1.008 10.042 12.572 1.1204 -0.2436 1.5020 15491TIP3 OH2 3046 5.188 8.156 11.142 0.7080 -0.3893 -0.8900 15491TIP3 H1 3047 5.190 8.238 11.192 -0.9087 -1.0985 0.4421 15491TIP3 H2 3048 5.203 8.088 11.207 2.5269 -1.1622 -2.0653 15492TIP3 OH2 3049 0.484 9.633 0.063 1.1912 0.0286 0.2123 15492TIP3 H1 3050 0.482 9.721 0.099 -0.5753 -0.0634 0.4544 15492TIP3 H2 3051 0.415 9.586 0.110 0.6780 -0.8729 -1.3611 15493TIP3 OH2 3052 9.517 4.273 12.524 0.5323 0.4155 0.1504 15493TIP3 H1 3053 9.498 4.347 12.467 0.0282 -0.7887 -1.3141 15493TIP3 H2 3054 9.586 4.224 12.478 -1.5042 -1.8513 -0.6857 15494TIP3 OH2 3055 6.494 4.178 2.505 0.6389 0.1645 0.1752 15494TIP3 H1 3056 6.522 4.221 2.424 0.4363 -2.0863 -1.1630 15494TIP3 H2 3057 6.575 4.169 2.556 0.7840 1.4932 0.2296 15495TIP3 OH2 3058 8.561 2.479 9.566 -0.1145 0.2074 0.4061 15495TIP3 H1 3059 8.475 2.458 9.603 -0.0293 -2.1616 -0.6004 15495TIP3 H2 3060 8.623 2.428 9.619 0.2321 -1.3300 -1.3867 15496TIP3 OH2 3061 5.102 6.388 2.488 0.0152 -1.1521 -0.1302 15496TIP3 H1 3062 5.103 6.481 2.510 -1.1864 -1.2174 0.2867 15496TIP3 H2 3063 5.162 6.348 2.551 -0.0358 -0.7534 0.1738 15497TIP3 OH2 3064 9.212 0.361 11.083 0.8087 -0.2487 0.2500 15497TIP3 H1 3065 9.264 0.421 11.030 -0.6603 -0.3242 -1.3757 15497TIP3 H2 3066 9.270 0.287 11.099 2.2758 1.0816 1.3435 15498TIP3 OH2 3067 5.476 9.834 11.829 -0.1067 -0.2876 0.7300 15498TIP3 H1 3068 5.421 9.823 11.907 -1.2137 1.0059 0.1811 15498TIP3 H2 3069 5.512 9.747 11.813 -2.3621 -1.3325 0.8884 15499TIP3 OH2 3070 1.801 8.751 12.971 -0.1000 -0.2980 0.3052 15499TIP3 H1 3071 1.807 8.760 12.876 0.0562 0.5959 0.3947 15499TIP3 H2 3072 1.859 8.819 13.006 -0.9850 0.0992 1.0467 15500TIP3 OH2 3073 9.507 4.961 11.058 0.7322 -0.2175 0.2765 15500TIP3 H1 3074 9.419 4.991 11.036 0.9721 0.4905 0.2549 15500TIP3 H2 3075 9.512 4.967 11.153 1.1979 1.0246 0.1858 15501TIP3 OH2 3076 5.211 9.246 5.120 -0.8002 -0.0549 -0.7782 15501TIP3 H1 3077 5.121 9.247 5.153 0.3044 1.0665 2.5136 15501TIP3 H2 3078 5.223 9.332 5.080 -0.7679 0.3629 0.1130 15502TIP3 OH2 3079 1.835 0.966 10.104 -0.4499 -0.0120 -0.7595 15502TIP3 H1 3080 1.786 1.047 10.115 -0.9876 -0.6531 2.5446 15502TIP3 H2 3081 1.925 0.994 10.084 -0.8561 1.3490 -0.7527 15503TIP3 OH2 3082 1.180 2.233 12.032 0.0627 -0.3042 -0.2401 15503TIP3 H1 3083 1.136 2.148 12.033 1.3180 -0.9835 0.5639 15503TIP3 H2 3084 1.145 2.278 11.955 -0.3610 -1.6841 -0.8784 15504TIP3 OH2 3085 2.758 4.240 2.684 -0.0211 0.2682 0.1431 15504TIP3 H1 3086 2.693 4.307 2.665 -1.1325 -0.5643 0.8625 15504TIP3 H2 3087 2.835 4.265 2.633 -0.8486 1.3752 -0.5932 15505TIP3 OH2 3088 5.505 4.086 12.196 -0.4669 -0.4248 -0.2976 15505TIP3 H1 3089 5.427 4.055 12.150 0.9384 -0.1453 -3.1154 15505TIP3 H2 3090 5.572 4.021 12.177 0.4319 0.1740 0.6779 15506TIP3 OH2 3091 3.368 10.754 11.062 -1.0070 0.3073 0.6090 15506TIP3 H1 3092 3.417 10.807 11.000 -0.9038 0.1212 0.5309 15506TIP3 H2 3093 3.347 10.814 11.134 -0.6473 0.3837 0.6523 15507TIP3 OH2 3094 0.368 11.794 4.311 -0.5474 0.4593 0.0160 15507TIP3 H1 3095 0.416 11.710 4.308 -0.2864 0.3850 3.1669 15507TIP3 H2 3096 0.290 11.778 4.258 -0.2649 -1.6296 0.1101 15508TIP3 OH2 3097 4.114 8.846 12.499 -0.0771 -0.3426 -0.3440 15508TIP3 H1 3098 4.153 8.894 12.573 0.3947 0.6965 -1.2389 15508TIP3 H2 3099 4.189 8.808 12.454 -0.2503 0.0070 -0.9411 15509TIP3 OH2 3100 7.647 3.444 9.678 0.4102 0.3913 -0.1974 15509TIP3 H1 3101 7.686 3.378 9.736 -0.6801 -0.2816 -0.1906 15509TIP3 H2 3102 7.559 3.410 9.659 0.8235 0.4641 -2.4730 15510TIP3 OH2 3103 2.071 0.674 0.088 0.3061 -0.0312 0.3482 15510TIP3 H1 3104 2.032 0.630 0.012 0.3623 -0.3329 0.4951 15510TIP3 H2 3105 2.150 0.716 0.053 -0.0369 0.4156 0.0931 15511TIP3 OH2 3106 11.415 8.031 2.725 -0.1155 -0.1270 -0.0436 15511TIP3 H1 3107 11.451 8.073 2.803 -0.5182 -0.4474 0.3154 15511TIP3 H2 3108 11.483 8.043 2.658 0.8365 -1.0791 0.7316 15512TIP3 OH2 3109 5.816 3.466 4.459 0.2633 0.4477 0.2458 15512TIP3 H1 3110 5.853 3.383 4.488 1.5957 0.8339 -0.2943 15512TIP3 H2 3111 5.877 3.498 4.393 0.0935 2.1441 0.8642 15513TIP3 OH2 3112 6.159 2.023 1.857 0.4134 0.4574 0.1972 15513TIP3 H1 3113 6.127 1.933 1.851 0.3682 0.4115 1.0126 15513TIP3 H2 3114 6.083 2.077 1.839 0.2338 0.3339 0.5633 15514TIP3 OH2 3115 2.138 1.623 2.622 0.1646 0.1428 0.2448 15514TIP3 H1 3116 2.142 1.548 2.563 0.7703 0.2255 0.1741 15514TIP3 H2 3117 2.069 1.600 2.685 -1.4858 0.6489 -1.2916 15515TIP3 OH2 3118 6.198 0.120 11.314 0.2719 0.1920 -0.1851 15515TIP3 H1 3119 6.143 0.059 11.364 2.0832 -1.2007 0.2175 15515TIP3 H2 3120 6.176 0.103 11.223 -1.6731 1.3969 0.0026 15516TIP3 OH2 3121 11.279 1.301 0.615 -0.2657 -0.2844 0.3772 15516TIP3 H1 3122 11.200 1.352 0.633 -1.0605 -0.8554 -1.2695 15516TIP3 H2 3123 11.247 1.219 0.579 1.0640 -1.0795 0.9255 15517TIP3 OH2 3124 8.542 5.141 9.516 0.0968 0.4225 0.0738 15517TIP3 H1 3125 8.546 5.095 9.433 -1.1994 -0.6502 0.5759 15517TIP3 H2 3126 8.508 5.228 9.494 0.6557 0.4752 -0.6195 15518TIP3 OH2 3127 0.621 11.809 11.631 0.2916 -0.4943 0.1320 15518TIP3 H1 3128 0.715 11.826 11.641 0.2846 0.8517 -1.6303 15518TIP3 H2 3129 0.593 11.782 11.719 2.3301 -1.0657 0.6752 15519TIP3 OH2 3130 7.932 5.636 2.023 -0.2676 -0.0006 0.5017 15519TIP3 H1 3131 7.873 5.695 2.070 -1.4681 0.1847 -1.1426 15519TIP3 H2 3132 8.015 5.642 2.070 -0.6425 2.2264 0.9805 15520TIP3 OH2 3133 9.266 7.531 2.114 0.0483 0.0023 0.6409 15520TIP3 H1 3134 9.355 7.495 2.112 0.1185 0.2052 -0.3470 15520TIP3 H2 3135 9.213 7.468 2.066 -0.1167 0.4475 0.2248 15521TIP3 OH2 3136 6.197 2.569 9.138 -0.0735 -0.0639 0.1167 15521TIP3 H1 3137 6.280 2.530 9.168 -0.5088 1.1902 3.4204 15521TIP3 H2 3138 6.130 2.505 9.163 -0.3112 0.1994 0.1564 15522TIP3 OH2 3139 10.543 6.142 2.663 0.0640 0.4316 0.1767 15522TIP3 H1 3140 10.604 6.074 2.635 0.0482 1.1837 -1.8938 15522TIP3 H2 3141 10.458 6.115 2.627 -0.7620 -0.2926 2.4999 15523TIP3 OH2 3142 9.585 6.364 1.382 0.0580 -0.4524 -0.4313 15523TIP3 H1 3143 9.524 6.386 1.311 0.1943 1.3728 -0.0330 15523TIP3 H2 3144 9.532 6.373 1.461 0.9411 1.7633 -0.0350 15524TIP3 OH2 3145 9.249 9.915 9.005 -0.2211 -0.4618 0.1031 15524TIP3 H1 3146 9.322 9.973 8.982 0.0055 -0.3599 1.0089 15524TIP3 H2 3147 9.280 9.827 8.983 0.1572 -0.4103 0.4000 15525TIP3 OH2 3148 11.210 5.100 10.728 -0.1050 0.6279 0.4772 15525TIP3 H1 3149 11.250 5.020 10.696 -2.1579 -1.3332 2.4829 15525TIP3 H2 3150 11.116 5.090 10.710 -0.3014 3.1178 -0.2434 15526TIP3 OH2 3151 4.649 8.216 10.569 -0.7751 1.1037 -0.1925 15526TIP3 H1 3152 4.665 8.306 10.540 -0.4653 1.2674 0.4808 15526TIP3 H2 3153 4.616 8.224 10.658 -1.1087 0.5654 -0.2611 15527TIP3 OH2 3154 6.520 1.044 3.832 -0.0205 -0.1495 0.4019 15527TIP3 H1 3155 6.479 1.038 3.746 -1.6531 1.6827 0.9752 15527TIP3 H2 3156 6.614 1.040 3.815 -0.3226 -0.0358 -1.4342 15528TIP3 OH2 3157 9.351 1.583 9.536 -0.2839 -0.5666 0.3066 15528TIP3 H1 3158 9.256 1.588 9.524 -0.0549 1.3192 -1.2320 15528TIP3 H2 3159 9.363 1.538 9.619 -2.5182 -0.8674 0.5187 15529TIP3 OH2 3160 0.034 5.853 10.537 0.6284 -0.3725 -0.2132 15529TIP3 H1 3161 0.121 5.891 10.534 0.5316 0.0849 1.6811 15529TIP3 H2 3162 0.040 5.783 10.602 -0.2968 -0.6676 -0.4245 15530TIP3 OH2 3163 1.745 3.353 0.121 -0.7664 -0.3641 -0.5318 15530TIP3 H1 3164 1.709 3.429 0.167 -1.8822 -0.9112 -0.4761 15530TIP3 H2 3165 1.706 3.357 0.034 -1.2287 -1.1385 -0.3694 15531TIP3 OH2 3166 8.236 9.404 1.054 -0.1587 -0.1891 0.5766 15531TIP3 H1 3167 8.214 9.349 1.129 1.0220 -0.3529 0.8220 15531TIP3 H2 3168 8.164 9.466 1.048 -1.7168 -1.9604 0.0733 15532TIP3 OH2 3169 4.499 11.003 12.340 -0.5609 -0.1999 0.3290 15532TIP3 H1 3170 4.411 10.984 12.373 -0.1234 -1.1097 1.0144 15532TIP3 H2 3171 4.487 11.078 12.282 -1.6183 0.4477 1.3289 15533TIP3 OH2 3172 11.124 8.260 10.431 0.3394 0.0691 0.5922 15533TIP3 H1 3173 11.071 8.324 10.383 0.1971 0.0467 0.7188 15533TIP3 H2 3174 11.165 8.207 10.363 -0.6949 -0.6510 0.5041 15534TIP3 OH2 3175 10.224 8.524 3.785 0.1969 0.5930 0.0024 15534TIP3 H1 3176 10.141 8.479 3.771 1.0186 -0.9227 -0.2467 15534TIP3 H2 3177 10.271 8.469 3.848 2.4894 -0.7131 -2.6056 15535TIP3 OH2 3178 7.147 3.387 3.020 -0.3033 -0.1814 0.2636 15535TIP3 H1 3179 7.204 3.311 3.009 -1.1651 -0.5619 -2.7008 15535TIP3 H2 3180 7.195 3.459 2.978 -0.9619 0.0524 -0.1037 15536TIP3 OH2 3181 8.183 1.044 9.031 0.0279 0.0003 -0.5451 15536TIP3 H1 3182 8.184 1.075 8.941 1.9164 -1.7786 -1.2354 15536TIP3 H2 3183 8.257 1.088 9.072 0.2081 -0.4544 -0.3685 15537TIP3 OH2 3184 0.180 1.016 8.752 -0.8097 0.0406 -0.6371 15537TIP3 H1 3185 0.146 1.039 8.666 0.4295 1.5528 -0.7765 15537TIP3 H2 3186 0.247 0.949 8.733 0.7319 1.6402 -1.1100 15538TIP3 OH2 3187 11.056 6.902 13.087 0.1700 -0.3906 -0.1399 15538TIP3 H1 3188 11.098 6.886 13.002 -1.1466 1.1792 -1.1553 15538TIP3 H2 3189 10.968 6.933 13.065 0.0766 0.8806 1.7699 15539TIP3 OH2 3190 10.175 4.832 0.165 -0.1615 0.6693 -0.0508 15539TIP3 H1 3191 10.086 4.808 0.192 -0.1540 2.3336 1.7024 15539TIP3 H2 3192 10.187 4.921 0.199 2.0706 0.6071 -0.5158 15540TIP3 OH2 3193 3.071 9.329 11.061 0.4449 0.1627 0.3933 15540TIP3 H1 3194 3.040 9.253 11.110 -0.0258 0.3993 0.4654 15540TIP3 H2 3195 3.166 9.329 11.074 0.4038 -0.1943 0.7044 15541TIP3 OH2 3196 3.831 7.097 3.916 -0.2622 -0.0913 0.1241 15541TIP3 H1 3197 3.817 7.004 3.897 1.1337 -0.4343 0.6071 15541TIP3 H2 3198 3.746 7.138 3.903 -0.3418 -0.9643 -2.6920 15542TIP3 OH2 3199 11.787 2.009 13.155 0.0258 0.6665 -0.0713 15542TIP3 H1 3200 11.721 1.944 13.181 0.4053 0.4512 0.3675 15542TIP3 H2 3201 11.748 2.093 13.180 -0.5933 0.6454 -0.9051 15543TIP3 OH2 3202 5.859 9.716 11.282 -0.1932 0.3823 0.1032 15543TIP3 H1 3203 5.840 9.636 11.330 0.1787 1.0209 1.3592 15543TIP3 H2 3204 5.954 9.718 11.274 -0.1895 0.7492 0.1903 15544TIP3 OH2 3205 8.655 8.256 2.703 -0.0363 -0.6564 -0.3571 15544TIP3 H1 3206 8.672 8.277 2.795 -0.2283 -2.5260 0.1450 15544TIP3 H2 3207 8.726 8.196 2.679 -0.0185 -0.2340 -1.4313 15545TIP3 OH2 3208 11.324 0.353 1.873 -0.0917 0.6436 1.0986 15545TIP3 H1 3209 11.339 0.293 1.946 -1.3907 -1.5537 -0.2892 15545TIP3 H2 3210 11.375 0.315 1.801 -1.6518 0.6482 -0.0542 15546TIP3 OH2 3211 3.815 9.721 2.025 -0.2689 -0.6204 0.4460 15546TIP3 H1 3212 3.885 9.665 2.061 1.7527 0.8544 -0.9364 15546TIP3 H2 3213 3.832 9.807 2.064 -1.0516 -0.1336 -0.2628 15547TIP3 OH2 3214 9.005 11.384 8.815 0.0393 0.2861 -0.4525 15547TIP3 H1 3215 8.976 11.475 8.808 1.7287 0.8432 -0.6624 15547TIP3 H2 3216 8.990 11.361 8.907 -0.3322 0.7885 -0.3849 15548TIP3 OH2 3217 11.811 0.821 1.947 -0.2051 0.2530 -0.4240 15548TIP3 H1 3218 11.745 0.758 1.974 -0.2358 0.1890 -0.6459 15548TIP3 H2 3219 11.760 0.898 1.919 -0.1616 0.4668 0.0639 15549TIP3 OH2 3220 7.710 3.972 9.768 -0.2211 -0.2014 0.3085 15549TIP3 H1 3221 7.806 3.974 9.776 -0.1324 0.7113 -0.7222 15549TIP3 H2 3222 7.692 3.887 9.728 0.1489 -0.4202 0.5991 15550TIP3 OH2 3223 10.727 1.232 9.941 0.1004 0.0361 -0.1508 15550TIP3 H1 3224 10.637 1.207 9.958 0.2268 -1.3576 -1.3277 15550TIP3 H2 3225 10.777 1.193 10.013 0.0457 -1.4336 -0.8750 15551TIP3 OH2 3226 9.290 4.072 12.494 0.4669 1.0182 -0.0808 15551TIP3 H1 3227 9.237 4.116 12.561 -1.0105 -0.4364 -0.2513 15551TIP3 H2 3228 9.381 4.091 12.520 -0.0658 0.6949 2.2061 15552TIP3 OH2 3229 3.438 7.436 11.348 0.2696 0.7609 0.3563 15552TIP3 H1 3230 3.394 7.351 11.346 -0.1490 0.9205 1.9573 15552TIP3 H2 3231 3.368 7.500 11.360 0.5862 1.3609 -0.8063 15553TIP3 OH2 3232 2.617 9.036 10.857 -1.1119 -0.5802 0.5006 15553TIP3 H1 3233 2.618 9.131 10.850 0.2280 -0.5592 0.7822 15553TIP3 H2 3234 2.708 9.010 10.848 -1.4707 -1.8500 0.3455 15554TIP3 OH2 3235 1.351 8.005 4.170 -0.2651 0.3193 0.1589 15554TIP3 H1 3236 1.338 8.097 4.193 3.1237 0.3654 2.8476 15554TIP3 H2 3237 1.420 8.006 4.105 0.9316 -0.2725 1.3617 15555TIP3 OH2 3238 2.852 0.070 3.273 0.2553 0.1217 0.6760 15555TIP3 H1 3239 2.863 0.162 3.295 1.3887 -0.0408 0.8332 15555TIP3 H2 3240 2.800 0.071 3.192 -1.2884 0.8115 1.6304 15556TIP3 OH2 3241 0.822 3.240 2.565 0.3702 -0.7494 -0.2237 15556TIP3 H1 3242 0.738 3.278 2.539 1.3371 -0.7061 -3.8269 15556TIP3 H2 3243 0.823 3.154 2.524 1.1672 -1.7615 1.7885 15557TIP3 OH2 3244 3.342 10.480 1.649 -0.3244 -0.0417 -0.0849 15557TIP3 H1 3245 3.345 10.433 1.732 0.3452 -0.0594 -0.1117 15557TIP3 H2 3246 3.401 10.554 1.661 -0.1515 -0.0938 -0.5693 15558TIP3 OH2 3247 4.003 5.225 3.591 0.2974 -0.2519 -0.1334 15558TIP3 H1 3248 4.001 5.221 3.496 -0.2968 0.1887 -0.1422 15558TIP3 H2 3249 4.037 5.139 3.618 -0.4635 -0.7517 -0.7140 15559TIP3 OH2 3250 10.308 9.386 3.510 -0.2982 -0.1769 0.5835 15559TIP3 H1 3251 10.244 9.413 3.576 -0.7358 -1.0443 0.5219 15559TIP3 H2 3252 10.288 9.294 3.494 -1.6530 0.5131 -2.3471 15560TIP3 OH2 3253 5.409 1.943 2.124 -0.1310 0.0046 0.0820 15560TIP3 H1 3254 5.504 1.948 2.134 0.3631 -4.9133 0.3919 15560TIP3 H2 3255 5.377 1.925 2.213 -0.9724 -1.1760 -0.4444 15561TIP3 OH2 3256 2.963 6.606 9.686 -0.2120 0.1408 0.2407 15561TIP3 H1 3257 2.972 6.551 9.609 -1.0194 1.3896 -0.7778 15561TIP3 H2 3258 3.050 6.643 9.699 -0.4491 1.2425 -1.1152 15562TIP3 OH2 3259 7.621 0.122 2.952 0.3490 -0.3413 0.1367 15562TIP3 H1 3260 7.663 0.122 3.038 1.8136 0.8466 -0.5430 15562TIP3 H2 3261 7.677 0.176 2.897 -1.4658 0.3743 -1.1366 15563TIP3 OH2 3262 6.716 8.083 10.830 -0.0966 0.3005 -0.4231 15563TIP3 H1 3263 6.779 8.028 10.783 -0.1751 1.2657 -1.7140 15563TIP3 H2 3264 6.644 8.024 10.852 0.2357 -0.3159 -0.9497 15564TIP3 OH2 3265 10.447 8.560 10.454 0.2828 -0.1136 -0.1813 15564TIP3 H1 3266 10.443 8.513 10.371 1.1256 -0.4068 -0.0728 15564TIP3 H2 3267 10.463 8.492 10.519 0.5382 0.2076 0.0982 15565TIP3 OH2 3268 8.109 1.669 11.154 0.4885 -0.6015 0.1675 15565TIP3 H1 3269 8.112 1.735 11.224 -0.8321 0.1435 -0.4369 15565TIP3 H2 3270 8.194 1.676 11.111 0.2522 0.9633 -0.0931 15566TIP3 OH2 3271 6.712 6.595 3.922 0.1522 0.5473 0.2331 15566TIP3 H1 3272 6.711 6.507 3.885 0.0980 0.9947 -0.8421 15566TIP3 H2 3273 6.685 6.582 4.013 -0.4394 -0.4684 -0.0666 15567TIP3 OH2 3274 5.930 10.939 2.654 0.6915 0.2115 -0.4776 15567TIP3 H1 3275 5.878 10.867 2.691 1.2126 -0.1368 -0.4078 15567TIP3 H2 3276 5.960 10.988 2.731 0.4291 0.4372 -0.5197 15568TIP3 OH2 3277 7.964 3.834 9.152 0.4929 -0.2462 -0.5344 15568TIP3 H1 3278 7.960 3.814 9.058 -1.2407 0.0201 -0.5492 15568TIP3 H2 3279 7.876 3.814 9.184 0.4279 1.6925 0.6112 15569TIP3 OH2 3280 2.400 4.196 12.721 -0.4181 0.8793 -0.0921 15569TIP3 H1 3281 2.341 4.123 12.700 0.5847 -0.2353 0.7927 15569TIP3 H2 3282 2.352 4.246 12.788 0.1480 -0.8578 1.7300 15570TIP3 OH2 3283 8.169 8.524 8.550 -0.0480 0.2348 0.1195 15570TIP3 H1 3284 8.223 8.458 8.506 -0.1614 -0.0378 0.3877 15570TIP3 H2 3285 8.079 8.494 8.534 -0.1720 1.1412 -1.0563 15571TIP3 OH2 3286 11.756 2.896 2.286 0.7334 -0.1060 -0.3390 15571TIP3 H1 3287 11.772 2.875 2.377 0.4492 0.5365 -0.1358 15571TIP3 H2 3288 11.745 2.811 2.243 -1.5079 -0.3931 0.6605 15572TIP3 OH2 3289 11.620 0.836 2.771 -0.0459 0.4136 0.1121 15572TIP3 H1 3290 11.607 0.767 2.835 0.2585 -1.2029 -1.4912 15572TIP3 H2 3291 11.715 0.848 2.766 -0.0400 0.1720 -0.3970 15573TIP3 OH2 3292 4.893 4.523 3.606 -0.1290 -0.8806 -0.1948 15573TIP3 H1 3293 4.911 4.582 3.679 0.0333 -0.0138 -0.9136 15573TIP3 H2 3294 4.828 4.569 3.553 0.5889 -0.9652 -1.1952 15574TIP3 OH2 3295 4.306 9.291 3.640 0.4100 -0.6108 -1.2693 15574TIP3 H1 3296 4.228 9.303 3.693 0.6880 -1.4109 -0.6485 15574TIP3 H2 3297 4.287 9.215 3.586 -0.4983 1.1323 -3.5538 15575TIP3 OH2 3298 3.768 6.262 2.131 0.3585 -0.6421 -0.0521 15575TIP3 H1 3299 3.828 6.188 2.141 0.6369 -0.5011 -0.6157 15575TIP3 H2 3300 3.752 6.267 2.036 0.9644 0.5024 -0.1088 15576TIP3 OH2 3301 8.464 8.335 12.661 -0.2876 -0.0335 0.0429 15576TIP3 H1 3302 8.373 8.360 12.675 -0.5333 -1.5728 1.3928 15576TIP3 H2 3303 8.497 8.314 12.748 0.6503 -1.8147 -0.6906 15577TIP3 OH2 3304 4.042 7.187 9.858 0.4469 -0.3903 0.3537 15577TIP3 H1 3305 3.972 7.230 9.907 1.7195 0.2636 1.6996 15577TIP3 H2 3306 4.001 7.160 9.776 -1.3490 0.0200 1.0576 15578TIP3 OH2 3307 10.289 8.724 9.109 -0.0256 0.1254 -0.4192 15578TIP3 H1 3308 10.358 8.785 9.137 1.3307 -0.9248 -1.3437 15578TIP3 H2 3309 10.321 8.638 9.135 -1.9301 -0.2311 0.8836 15579TIP3 OH2 3310 5.794 3.373 8.712 0.5346 0.1917 -0.2425 15579TIP3 H1 3311 5.725 3.346 8.773 -0.0534 1.0045 -0.5278 15579TIP3 H2 3312 5.792 3.468 8.715 0.5019 0.2442 -1.5152 15580TIP3 OH2 3313 1.683 1.556 4.452 0.2765 0.2160 0.6182 15580TIP3 H1 3314 1.744 1.627 4.468 0.4834 0.1793 0.0195 15580TIP3 H2 3315 1.620 1.561 4.524 1.0110 0.2182 1.2644 15581TIP3 OH2 3316 8.512 10.415 9.216 0.8110 0.3284 -0.5028 15581TIP3 H1 3317 8.504 10.490 9.156 1.8303 -0.8151 -2.1468 15581TIP3 H2 3318 8.585 10.438 9.273 0.2801 1.1357 -0.1327 15582TIP3 OH2 3319 1.718 9.786 10.994 0.3316 -0.4335 0.4585 15582TIP3 H1 3320 1.692 9.846 11.064 1.4413 -0.9170 1.3120 15582TIP3 H2 3321 1.649 9.721 10.991 0.8104 -1.0316 1.8757 15583TIP3 OH2 3322 3.036 6.060 4.753 -0.1800 0.1755 -0.2029 15583TIP3 H1 3323 3.034 6.015 4.837 -0.0691 0.5611 0.0126 15583TIP3 H2 3324 3.123 6.043 4.718 -0.0499 0.4199 -0.0062 15584TIP3 OH2 3325 3.286 1.479 10.428 -0.8307 0.2320 -0.1445 15584TIP3 H1 3326 3.286 1.510 10.338 1.0190 -0.2098 -0.3408 15584TIP3 H2 3327 3.280 1.559 10.481 -2.1093 0.4787 -0.6341 15585TIP3 OH2 3328 8.704 10.005 0.860 0.6240 -0.5704 -0.1494 15585TIP3 H1 3329 8.652 9.926 0.849 -0.5441 -0.0095 1.0654 15585TIP3 H2 3330 8.778 9.978 0.915 -0.2181 -0.6786 0.9822 15586TIP3 OH2 3331 0.831 7.234 10.089 0.2229 -0.4591 -0.0734 15586TIP3 H1 3332 0.735 7.231 10.093 0.2684 -1.4269 0.3865 15586TIP3 H2 3333 0.860 7.153 10.131 1.3121 0.8305 1.8067 15587TIP3 OH2 3334 9.015 6.632 12.125 -0.0384 -0.2741 0.1974 15587TIP3 H1 3335 9.054 6.582 12.197 2.2298 0.9871 -0.0827 15587TIP3 H2 3336 8.948 6.573 12.089 -1.1589 -1.0007 3.1913 15588TIP3 OH2 3337 1.762 6.779 12.777 0.0791 0.1259 -0.0995 15588TIP3 H1 3338 1.779 6.872 12.760 -0.4904 -0.0258 -1.6596 15588TIP3 H2 3339 1.803 6.733 12.704 -0.2615 -0.8035 0.2769 15589TIP3 OH2 3340 4.839 7.424 4.308 -0.1266 -0.2811 0.8698 15589TIP3 H1 3341 4.834 7.510 4.266 0.4509 -0.1114 1.1274 15589TIP3 H2 3342 4.758 7.380 4.284 -0.7670 0.6241 1.3501 15590TIP3 OH2 3343 10.963 6.638 12.973 0.1339 -0.1873 -0.3261 15590TIP3 H1 3344 11.014 6.671 12.899 0.2661 -0.5807 -0.4120 15590TIP3 H2 3345 10.996 6.687 13.049 -1.4404 1.7585 -0.8125 15591TIP3 OH2 3346 1.314 11.078 10.230 -0.2724 -0.1954 0.2954 15591TIP3 H1 3347 1.276 11.157 10.268 -0.3754 -0.1583 0.1149 15591TIP3 H2 3348 1.292 11.083 10.137 0.4620 -0.0009 0.1246 15592TIP3 OH2 3349 11.387 11.055 2.052 -0.3819 0.1462 0.8104 15592TIP3 H1 3350 11.422 11.144 2.058 -0.2555 -0.0283 3.6299 15592TIP3 H2 3351 11.425 11.009 2.127 -2.0237 -1.7294 0.5650 15593TIP3 OH2 3352 0.309 7.415 0.082 0.0963 -0.2618 -0.5360 15593TIP3 H1 3353 0.365 7.412 0.159 -0.0179 -1.2271 -0.4833 15593TIP3 H2 3354 0.350 7.356 0.019 -0.7238 -0.8017 -0.5778 15594TIP3 OH2 3355 6.507 6.720 0.210 0.2488 0.3897 -0.0196 15594TIP3 H1 3356 6.588 6.672 0.198 0.7318 0.6019 1.9896 15594TIP3 H2 3357 6.508 6.787 0.141 2.0744 0.7563 0.3178 15595TIP3 OH2 3358 10.575 11.505 2.604 -0.7890 -0.1493 -0.0660 15595TIP3 H1 3359 10.651 11.484 2.548 1.7388 2.7115 1.9767 15595TIP3 H2 3360 10.607 11.492 2.693 -3.3309 -0.4538 0.8700 15596TIP3 OH2 3361 3.995 5.950 11.439 -0.3310 -0.0691 0.3826 15596TIP3 H1 3362 3.919 6.008 11.428 0.7343 1.0224 -2.0219 15596TIP3 H2 3363 3.959 5.862 11.431 -1.2578 0.4399 -2.0294 15597TIP3 OH2 3364 7.499 0.988 12.209 0.3959 -0.8265 -0.1923 15597TIP3 H1 3365 7.505 1.011 12.116 -0.5496 0.2072 -0.0187 15597TIP3 H2 3366 7.572 0.928 12.223 -0.6244 -2.6309 -2.0524 15598TIP3 OH2 3367 5.499 11.582 13.145 0.5054 -1.0133 0.3645 15598TIP3 H1 3368 5.455 11.633 13.213 1.2258 -0.9677 0.8012 15598TIP3 H2 3369 5.558 11.524 13.192 2.4169 0.3270 -0.2528 15599TIP3 OH2 3370 0.820 6.446 11.859 -0.0511 0.1581 0.2031 15599TIP3 H1 3371 0.847 6.357 11.881 -1.0684 0.0561 1.1318 15599TIP3 H2 3372 0.845 6.499 11.934 2.2481 1.0620 -1.0994 15600TIP3 OH2 3373 1.764 0.055 1.592 -0.4459 0.3367 -0.2393 15600TIP3 H1 3374 1.781 0.146 1.615 -0.0569 0.0768 0.5248 15600TIP3 H2 3375 1.831 0.005 1.638 0.1709 -0.2458 -1.7005 15601TIP3 OH2 3376 4.768 10.920 10.256 -0.1286 -0.1077 -0.3865 15601TIP3 H1 3377 4.674 10.922 10.237 -0.0289 1.3186 -0.8305 15601TIP3 H2 3378 4.801 10.845 10.205 -1.2048 -1.4152 0.7770 15602TIP3 OH2 3379 11.308 4.513 3.248 -0.2815 -0.6844 0.0483 15602TIP3 H1 3380 11.320 4.467 3.165 -0.2545 -1.0210 0.2393 15602TIP3 H2 3381 11.379 4.481 3.304 -0.0392 -0.1313 0.0595 15603TIP3 OH2 3382 2.647 10.784 12.277 0.2341 0.5655 -0.2999 15603TIP3 H1 3383 2.597 10.851 12.324 3.1076 3.5915 -1.1304 15603TIP3 H2 3384 2.688 10.732 12.346 0.4369 1.7103 0.4705 15604TIP3 OH2 3385 9.608 7.347 10.435 -0.0647 0.1191 -0.2146 15604TIP3 H1 3386 9.606 7.425 10.490 1.2149 0.7354 -1.0072 15604TIP3 H2 3387 9.699 7.319 10.436 -0.2125 -0.4535 -1.1949 15605TIP3 OH2 3388 1.722 1.862 8.490 -0.2789 0.5286 -0.0253 15605TIP3 H1 3389 1.745 1.873 8.583 0.1182 -0.8440 0.0540 15605TIP3 H2 3390 1.738 1.948 8.451 -0.7453 1.2113 1.2302 15606TIP3 OH2 3391 7.675 5.896 1.048 -0.1371 0.3889 0.1618 15606TIP3 H1 3392 7.642 5.959 0.985 1.6500 0.9228 -0.3124 15606TIP3 H2 3393 7.635 5.921 1.131 -1.9921 0.0868 -0.5836 15607TIP3 OH2 3394 7.509 1.065 9.592 0.2340 0.1770 0.5022 15607TIP3 H1 3395 7.537 0.977 9.565 -1.2217 0.0937 -0.8346 15607TIP3 H2 3396 7.554 1.079 9.676 1.7609 -1.1718 -0.0307 15608TIP3 OH2 3397 5.171 6.767 3.163 -0.1538 -0.7876 0.0600 15608TIP3 H1 3398 5.252 6.815 3.143 -0.1240 -0.5656 0.7161 15608TIP3 H2 3399 5.107 6.835 3.183 -0.1866 -1.0085 0.7131 15609TIP3 OH2 3400 3.098 0.290 0.302 0.2161 -0.0024 0.0941 15609TIP3 H1 3401 3.014 0.249 0.324 -0.3205 1.0672 0.1358 15609TIP3 H2 3402 3.125 0.247 0.221 -1.6441 1.3102 -1.3301 15610TIP3 OH2 3403 9.100 10.615 2.451 -0.2807 -0.1209 0.4625 15610TIP3 H1 3404 9.041 10.626 2.525 0.6794 1.2918 1.0510 15610TIP3 H2 3405 9.118 10.704 2.420 0.7895 -0.5808 -0.3030 15611TIP3 OH2 3406 9.127 5.532 10.191 0.1661 -0.1827 0.6487 15611TIP3 H1 3407 9.221 5.533 10.209 1.1135 0.0845 -3.3848 15611TIP3 H2 3408 9.104 5.624 10.176 -0.5457 -0.3535 0.6404 15612TIP3 OH2 3409 9.891 1.039 12.097 0.0407 0.0974 -0.4098 15612TIP3 H1 3410 9.916 1.082 12.015 -2.1495 2.9127 0.2291 15612TIP3 H2 3411 9.833 0.968 12.072 0.4994 0.0412 -1.3376 15613TIP3 OH2 3412 8.020 11.390 8.489 0.4177 -0.4094 0.0711 15613TIP3 H1 3413 8.001 11.483 8.476 0.8996 -0.1668 1.0391 15613TIP3 H2 3414 8.030 11.381 8.583 1.0952 -1.3033 -0.0796 15614TIP3 OH2 3415 8.257 0.954 12.395 -0.1167 0.4322 0.8615 15614TIP3 H1 3416 8.351 0.942 12.381 -0.2743 -1.0483 0.8990 15614TIP3 H2 3417 8.238 0.902 12.474 -1.1000 0.0094 0.3656 15615TIP3 OH2 3418 9.264 4.183 10.743 0.4346 -0.1014 0.0485 15615TIP3 H1 3419 9.225 4.264 10.775 1.7579 0.6019 -0.0827 15615TIP3 H2 3420 9.225 4.169 10.657 -0.8781 -0.3945 0.6695 15616TIP3 OH2 3421 6.184 0.192 0.887 0.0950 0.1493 -0.1042 15616TIP3 H1 3422 6.117 0.138 0.844 1.3678 -1.0397 -0.6797 15616TIP3 H2 3423 6.214 0.140 0.961 -0.4264 1.1825 0.8591 15617TIP3 OH2 3424 1.925 4.351 11.444 -0.5487 0.1920 0.1314 15617TIP3 H1 3425 1.880 4.362 11.360 0.1006 3.0189 0.0505 15617TIP3 H2 3426 1.862 4.307 11.500 -1.2131 -1.2114 -1.6288 15618TIP3 OH2 3427 5.870 3.377 3.745 0.0569 0.4163 0.6043 15618TIP3 H1 3428 5.864 3.452 3.686 0.9552 -1.0953 -1.5339 15618TIP3 H2 3429 5.955 3.386 3.787 1.3141 -0.6316 -1.5504 15619TIP3 OH2 3430 8.879 1.015 3.669 -0.1282 -0.7768 0.6091 15619TIP3 H1 3431 8.972 0.997 3.657 0.3824 1.7359 0.2280 15619TIP3 H2 3432 8.849 0.947 3.729 2.1388 -1.1965 1.3587 15620TIP3 OH2 3433 0.120 1.168 12.420 0.0405 -0.4950 0.3128 15620TIP3 H1 3434 0.054 1.231 12.447 -1.1409 -1.1404 -0.9096 15620TIP3 H2 3435 0.198 1.191 12.470 -0.3584 1.8924 -0.0563 15621TIP3 OH2 3436 6.859 9.298 11.118 0.0132 0.0469 -0.3777 15621TIP3 H1 3437 6.817 9.360 11.059 -1.1339 -0.4765 -0.1352 15621TIP3 H2 3438 6.787 9.254 11.163 0.7153 -2.0887 -1.1811 15622TIP3 OH2 3439 7.846 5.799 9.187 0.8079 -0.1204 -0.0033 15622TIP3 H1 3440 7.768 5.745 9.196 0.0291 1.1972 2.0752 15622TIP3 H2 3441 7.918 5.743 9.216 -0.0659 0.0425 2.7646 15623TIP3 OH2 3442 9.707 11.406 11.186 0.5646 0.1226 0.4161 15623TIP3 H1 3443 9.800 11.428 11.194 0.4278 0.7068 0.4854 15623TIP3 H2 3444 9.695 11.331 11.243 1.1921 -0.5659 -0.3295 15624TIP3 OH2 3445 2.759 3.221 10.435 -0.3176 -0.5663 -0.5391 15624TIP3 H1 3446 2.843 3.234 10.392 -0.0542 0.1430 0.1764 15624TIP3 H2 3447 2.707 3.297 10.410 -0.6028 -0.7908 -0.6374 15625TIP3 OH2 3448 1.102 3.594 1.457 -0.1367 -0.6033 0.4638 15625TIP3 H1 3449 1.190 3.568 1.431 0.4846 0.9760 0.8797 15625TIP3 H2 3450 1.065 3.516 1.499 0.7876 -1.5048 -0.3617 15626TIP3 OH2 3451 4.460 7.247 2.566 0.2617 -0.1780 0.2791 15626TIP3 H1 3452 4.500 7.182 2.623 -2.2000 -1.0997 1.1168 15626TIP3 H2 3453 4.408 7.301 2.625 -3.0791 -1.6810 -1.0139 15627TIP3 OH2 3454 8.394 6.863 3.831 0.0089 0.4633 -0.5054 15627TIP3 H1 3455 8.436 6.797 3.886 2.2607 1.9652 -0.2916 15627TIP3 H2 3456 8.319 6.893 3.883 0.7669 0.2308 0.7680 15628TIP3 OH2 3457 2.250 6.143 4.498 0.5133 -0.3903 -0.1097 15628TIP3 H1 3458 2.223 6.142 4.590 -0.5338 -2.5895 -0.3829 15628TIP3 H2 3459 2.318 6.210 4.494 -0.7861 1.1706 1.8559 15629TIP3 OH2 3460 2.865 11.158 12.808 0.1128 0.2532 -0.5183 15629TIP3 H1 3461 2.899 11.234 12.854 0.7786 -0.6870 0.5865 15629TIP3 H2 3462 2.925 11.087 12.829 -2.4766 -1.5154 1.6344 15630TIP3 OH2 3463 2.517 2.650 12.732 -0.0645 -0.0557 -0.0548 15630TIP3 H1 3464 2.494 2.560 12.707 -1.0416 0.3342 -0.5949 15630TIP3 H2 3465 2.594 2.670 12.678 -0.7001 -0.0785 -0.9949 15631TIP3 OH2 3466 11.396 10.708 8.951 0.1185 0.2116 -0.6688 15631TIP3 H1 3467 11.384 10.786 9.005 -1.7931 -0.9804 0.7557 15631TIP3 H2 3468 11.439 10.645 9.010 -3.2035 -1.5747 0.0970 15632TIP3 OH2 3469 7.261 5.840 2.839 -0.2175 -0.0758 0.2333 15632TIP3 H1 3470 7.188 5.850 2.901 1.2506 1.5042 1.7896 15632TIP3 H2 3471 7.337 5.875 2.885 1.3273 -0.5944 -1.7889 15633TIP3 OH2 3472 0.251 11.624 9.199 0.2832 0.1897 0.0182 15633TIP3 H1 3473 0.279 11.550 9.144 0.3266 -0.1131 0.4409 15633TIP3 H2 3474 0.281 11.701 9.151 4.4977 -0.1048 1.7095 15634TIP3 OH2 3475 0.250 11.218 10.314 -0.3930 0.3398 -0.1653 15634TIP3 H1 3476 0.337 11.208 10.352 0.2753 -1.5863 -2.0269 15634TIP3 H2 3477 0.241 11.312 10.298 1.7403 0.4924 -0.7757 15635TIP3 OH2 3478 2.172 9.921 12.160 0.2641 0.1765 -0.6240 15635TIP3 H1 3479 2.191 9.907 12.068 -1.8088 -0.7088 -0.9645 15635TIP3 H2 3480 2.191 9.837 12.202 0.7959 0.4507 -0.2984 15636TIP3 OH2 3481 3.047 0.839 2.686 0.2111 -0.2236 -0.9536 15636TIP3 H1 3482 3.016 0.794 2.607 0.5386 -1.6095 -0.3096 15636TIP3 H2 3483 3.139 0.813 2.694 0.7465 1.4920 -1.1907 15637TIP3 OH2 3484 8.649 4.295 9.335 0.3142 -0.0003 -0.1740 15637TIP3 H1 3485 8.600 4.290 9.253 1.5969 -1.5212 -0.9066 15637TIP3 H2 3486 8.729 4.342 9.312 0.7621 -0.5940 0.1373 15638TIP3 OH2 3487 9.656 8.000 2.934 0.4553 -0.1446 -0.5373 15638TIP3 H1 3488 9.668 7.921 2.883 -0.9062 -0.3544 -0.5779 15638TIP3 H2 3489 9.580 8.043 2.895 1.7947 1.7416 -1.1881 15639TIP3 OH2 3490 3.534 3.331 4.132 -0.4571 -0.7998 -0.3054 15639TIP3 H1 3491 3.533 3.248 4.179 -0.2041 0.0240 1.2282 15639TIP3 H2 3492 3.536 3.397 4.201 1.2924 0.4595 -1.4868 15640TIP3 OH2 3493 9.047 1.995 10.848 0.1974 -0.6058 0.4507 15640TIP3 H1 3494 8.987 1.950 10.788 -0.3809 -0.1382 0.6599 15640TIP3 H2 3495 9.126 2.012 10.797 0.0637 -1.0368 0.1028 15641TIP3 OH2 3496 5.924 1.356 2.565 0.7111 -0.7312 -0.4312 15641TIP3 H1 3497 5.954 1.265 2.576 0.8474 -0.5097 1.5051 15641TIP3 H2 3498 5.929 1.393 2.654 2.9699 1.9129 -1.5099 15642TIP3 OH2 3499 10.290 0.810 9.364 0.1701 -0.0614 0.8214 15642TIP3 H1 3500 10.326 0.803 9.276 -1.5508 0.5533 0.0167 15642TIP3 H2 3501 10.364 0.837 9.419 0.9198 1.1580 -0.7215 15643TIP3 OH2 3502 0.894 4.652 2.123 0.3490 -0.1178 -0.3803 15643TIP3 H1 3503 0.909 4.628 2.214 -0.2879 0.4367 -0.1264 15643TIP3 H2 3504 0.831 4.723 2.126 1.1435 0.6600 -1.1923 15644TIP3 OH2 3505 4.400 7.265 11.935 0.0369 0.0844 0.3304 15644TIP3 H1 3506 4.449 7.223 12.006 1.4086 1.7082 0.3946 15644TIP3 H2 3507 4.368 7.347 11.973 -0.5262 0.2655 -0.5044 15645TIP3 OH2 3508 9.798 0.784 12.876 -0.7690 -0.3211 -0.4084 15645TIP3 H1 3509 9.795 0.819 12.787 0.3132 -0.4976 -0.5228 15645TIP3 H2 3510 9.880 0.817 12.912 -1.7380 0.7368 0.9451 15646TIP3 OH2 3511 7.269 0.663 2.256 0.0334 0.0364 -0.1472 15646TIP3 H1 3512 7.337 0.630 2.198 -0.9355 0.4706 -1.5867 15646TIP3 H2 3513 7.317 0.711 2.324 1.2811 -1.9018 0.4109 15647TIP3 OH2 3514 6.315 6.730 3.388 -0.4123 -0.3791 -0.3455 15647TIP3 H1 3515 6.365 6.694 3.461 3.2782 0.4036 -2.2471 15647TIP3 H2 3516 6.278 6.653 3.345 1.8840 -1.4032 -0.6485 15648TIP3 OH2 3517 3.124 4.361 3.500 0.0040 0.0132 0.3705 15648TIP3 H1 3518 3.049 4.410 3.465 -0.4511 -0.4210 0.7198 15648TIP3 H2 3519 3.197 4.423 3.497 0.2752 -0.3180 -2.3626 15649TIP3 OH2 3520 5.992 3.545 0.397 0.0136 -0.3413 0.5371 15649TIP3 H1 3521 6.072 3.503 0.365 0.1019 0.4170 -0.2756 15649TIP3 H2 3522 6.016 3.637 0.406 -1.1972 0.2192 -1.3406 15650TIP3 OH2 3523 0.392 7.177 9.968 0.5499 0.1689 0.3922 15650TIP3 H1 3524 0.366 7.201 10.057 -0.0416 1.6011 -0.1416 15650TIP3 H2 3525 0.475 7.130 9.979 -1.0434 -2.5600 1.9564 15651TIP3 OH2 3526 1.994 1.648 12.807 0.0031 -0.2976 0.3556 15651TIP3 H1 3527 2.029 1.712 12.746 -0.1513 1.4619 2.0068 15651TIP3 H2 3528 1.960 1.578 12.752 0.4136 0.9068 -1.5197 15652TIP3 OH2 3529 1.033 6.176 2.813 0.7567 -0.3149 0.2480 15652TIP3 H1 3530 1.034 6.239 2.885 0.2282 -0.9181 0.7990 15652TIP3 H2 3531 1.118 6.186 2.771 0.1533 1.7832 -0.5854 15653TIP3 OH2 3532 4.251 0.498 2.885 0.5249 -0.2868 0.1123 15653TIP3 H1 3533 4.314 0.485 2.814 -2.1865 -0.5025 -2.4238 15653TIP3 H2 3534 4.235 0.409 2.919 1.1600 -0.2899 0.4230 15654TIP3 OH2 3535 8.639 3.934 10.710 -0.1557 -0.3789 0.1929 15654TIP3 H1 3536 8.653 3.996 10.638 1.3429 -0.0988 0.7128 15654TIP3 H2 3537 8.636 3.849 10.667 -0.2166 -0.1329 -0.3003 15655TIP3 OH2 3538 10.782 11.391 10.066 0.0069 -0.2588 -0.2514 15655TIP3 H1 3539 10.841 11.360 9.997 0.0028 -1.5266 0.2850 15655TIP3 H2 3540 10.720 11.447 10.020 -0.7414 -2.0327 -1.5416 15656TIP3 OH2 3541 10.342 5.484 13.016 0.1214 0.5093 0.3219 15656TIP3 H1 3542 10.265 5.497 12.960 -0.9923 1.4016 1.9786 15656TIP3 H2 3543 10.415 5.481 12.955 -1.1939 -0.2912 -1.3202 15657TIP3 OH2 3544 2.317 10.715 8.858 -0.1489 0.2237 0.1398 15657TIP3 H1 3545 2.309 10.622 8.837 2.2116 0.1306 -0.6134 15657TIP3 H2 3546 2.322 10.759 8.773 -0.9504 1.0241 0.4891 15658TIP3 OH2 3547 3.441 10.469 10.033 0.5117 0.4478 0.0220 15658TIP3 H1 3548 3.424 10.518 10.113 -0.4668 0.8670 -0.4229 15658TIP3 H2 3549 3.504 10.401 10.058 -1.0336 -0.4926 1.5370 15659TIP3 OH2 3550 4.165 4.729 1.291 0.6663 0.3255 0.6504 15659TIP3 H1 3551 4.190 4.664 1.226 1.1576 2.0955 -1.0215 15659TIP3 H2 3552 4.239 4.732 1.352 0.2861 -1.2083 1.2330 15660TIP3 OH2 3553 0.482 6.230 2.017 -0.0780 0.6993 0.2837 15660TIP3 H1 3554 0.478 6.240 1.922 -1.5963 1.6743 0.4206 15660TIP3 H2 3555 0.417 6.161 2.037 0.4906 0.2424 0.5910 15661TIP3 OH2 3556 6.144 5.281 2.924 -0.1719 0.5839 0.4155 15661TIP3 H1 3557 6.132 5.369 2.889 -0.7644 0.6288 0.7260 15661TIP3 H2 3558 6.075 5.229 2.883 -0.2535 0.4173 0.7606 15662TIP3 OH2 3559 7.892 8.817 12.612 -0.6949 -0.2832 0.0487 15662TIP3 H1 3560 7.875 8.724 12.622 -0.9311 -0.2333 0.1347 15662TIP3 H2 3561 7.805 8.857 12.614 -0.6057 -0.0790 -0.1718 15663TIP3 OH2 3562 6.661 1.566 12.468 0.0693 0.1016 0.3985 15663TIP3 H1 3563 6.618 1.605 12.392 -1.4493 -1.5428 0.3682 15663TIP3 H2 3564 6.749 1.544 12.436 -0.6002 -0.7338 -0.9553 15664TIP3 OH2 3565 7.851 0.869 8.699 -0.2851 0.0074 0.2979 15664TIP3 H1 3566 7.893 0.844 8.781 -0.8434 -0.4056 0.4620 15664TIP3 H2 3567 7.886 0.807 8.634 -0.1962 0.0344 0.3212 15665TIP3 OH2 3568 4.713 5.370 8.896 -0.5185 -0.2716 0.4580 15665TIP3 H1 3569 4.745 5.460 8.888 0.0057 -0.4239 0.7561 15665TIP3 H2 3570 4.728 5.331 8.809 -3.2364 0.6883 -0.5288 15666TIP3 OH2 3571 7.491 3.741 2.203 0.4409 -0.1340 -0.3345 15666TIP3 H1 3572 7.395 3.745 2.206 0.4991 1.7447 -0.0061 15666TIP3 H2 3573 7.510 3.670 2.141 -1.1297 -1.6876 0.8636 15667TIP3 OH2 3574 1.285 9.861 1.212 0.3118 -0.1671 0.1796 15667TIP3 H1 3575 1.354 9.801 1.240 1.1990 1.0287 0.6485 15667TIP3 H2 3576 1.294 9.865 1.116 -0.8710 -2.0456 -0.0759 15668TIP3 OH2 3577 8.801 1.352 12.532 0.3522 0.8554 0.5559 15668TIP3 H1 3578 8.709 1.364 12.555 0.8007 0.3617 2.8997 15668TIP3 H2 3579 8.850 1.397 12.601 1.9095 1.5047 -0.8757 15669TIP3 OH2 3580 11.673 6.833 12.191 0.3161 -0.4544 0.3210 15669TIP3 H1 3581 11.709 6.789 12.268 -1.2687 -0.7500 0.9465 15669TIP3 H2 3582 11.594 6.877 12.223 0.6590 1.0400 -0.7518 15670TIP3 OH2 3583 5.453 0.648 3.290 -0.2234 -0.0991 0.9753 15670TIP3 H1 3584 5.502 0.576 3.330 1.8268 0.7933 0.2463 15670TIP3 H2 3585 5.413 0.694 3.364 0.0476 -0.8751 1.6170 15671TIP3 OH2 3586 11.276 0.371 4.824 0.2664 0.9906 -0.2086 15671TIP3 H1 3587 11.257 0.294 4.878 -0.4958 0.7058 -0.8619 15671TIP3 H2 3588 11.371 0.378 4.826 0.2943 0.5781 0.6072 15672TIP3 OH2 3589 1.214 1.840 2.821 -0.2911 -0.0737 0.3928 15672TIP3 H1 3590 1.136 1.875 2.778 0.1744 -1.8500 -2.1591 15672TIP3 H2 3591 1.287 1.872 2.768 0.6045 0.1016 1.6843 15673TIP3 OH2 3592 11.444 6.003 12.574 -0.4923 0.5122 0.1412 15673TIP3 H1 3593 11.479 6.070 12.633 1.5916 0.0588 -0.4883 15673TIP3 H2 3594 11.466 5.920 12.616 -0.4470 0.2084 -0.4677 15674TIP3 OH2 3595 7.143 5.835 12.562 -0.2369 -0.9283 -0.5138 15674TIP3 H1 3596 7.066 5.842 12.618 0.8816 -3.4890 1.5769 15674TIP3 H2 3597 7.200 5.907 12.590 -1.2859 0.2077 -1.1973 15675TIP3 OH2 3598 11.007 0.354 12.516 0.0967 0.2188 -0.6348 15675TIP3 H1 3599 10.960 0.277 12.548 0.1546 0.0230 -1.0178 15675TIP3 H2 3600 10.945 0.397 12.457 -0.0453 0.6302 -0.1914 15676TIP3 OH2 3601 10.198 6.292 13.165 -0.0396 -0.1877 0.1214 15676TIP3 H1 3602 10.118 6.343 13.156 0.3029 0.1498 -1.2771 15676TIP3 H2 3603 10.258 6.348 13.214 0.9127 1.5383 -2.8118 15677TIP3 OH2 3604 2.997 5.026 12.200 -0.2839 -0.1742 0.1718 15677TIP3 H1 3605 2.942 4.956 12.236 1.8428 -1.5399 0.9789 15677TIP3 H2 3606 3.007 5.004 12.108 0.4247 -1.0401 0.4325 15678TIP3 OH2 3607 4.072 10.387 2.055 -0.1572 0.2758 -0.3578 15678TIP3 H1 3608 4.092 10.421 2.143 -3.5048 -1.3184 1.2185 15678TIP3 H2 3609 4.157 10.364 2.018 1.3386 -0.7960 3.2750 15679TIP3 OH2 3610 4.296 3.902 11.601 0.2178 -0.3021 -0.5709 15679TIP3 H1 3611 4.373 3.949 11.632 -0.5484 -1.0044 2.8695 15679TIP3 H2 3612 4.224 3.965 11.606 0.1393 -0.2882 -1.5580 15680TIP3 OH2 3613 6.905 2.872 8.787 0.3943 0.3369 -0.3745 15680TIP3 H1 3614 6.831 2.922 8.752 -1.0104 -0.8816 0.7018 15680TIP3 H2 3615 6.940 2.928 8.857 -0.4926 0.3079 0.1157 15681TIP3 OH2 3616 0.604 10.937 12.921 0.1760 -0.0139 -0.0966 15681TIP3 H1 3617 0.619 10.844 12.905 -1.8566 -0.3138 -0.4691 15681TIP3 H2 3618 0.641 10.952 13.008 -2.3806 -2.0167 1.4872 15682TIP3 OH2 3619 9.102 11.578 12.077 -0.1087 0.5849 -0.3961 15682TIP3 H1 3620 9.138 11.639 12.013 0.0700 1.5564 0.5972 15682TIP3 H2 3621 9.041 11.631 12.129 -2.1564 -0.7521 -1.3015 15683TIP3 OH2 3622 11.046 3.231 10.160 -0.0740 -0.3362 -0.4398 15683TIP3 H1 3623 11.037 3.303 10.223 0.4851 1.2533 -2.0861 15683TIP3 H2 3624 10.979 3.168 10.186 -0.4359 0.6649 1.2044 15684TIP3 OH2 3625 6.089 5.543 0.620 -0.9138 0.3584 -0.6765 15684TIP3 H1 3626 6.091 5.576 0.530 -2.6244 0.1401 -0.8255 15684TIP3 H2 3627 5.996 5.547 0.645 -1.0570 -3.0754 -0.2311 15685TIP3 OH2 3628 11.054 7.374 1.194 -0.3566 0.1256 -0.2830 15685TIP3 H1 3629 11.060 7.448 1.254 1.0799 -0.8643 0.8688 15685TIP3 H2 3630 11.124 7.389 1.130 0.2684 -0.4438 0.2443 15686TIP3 OH2 3631 8.649 2.445 2.764 0.0452 0.3364 -0.0265 15686TIP3 H1 3632 8.659 2.521 2.707 1.0201 -1.2438 -2.1103 15686TIP3 H2 3633 8.597 2.476 2.838 -1.4974 2.4392 -1.9008 15687TIP3 OH2 3634 11.678 4.853 12.804 -0.4207 0.0965 -0.3430 15687TIP3 H1 3635 11.604 4.845 12.743 -0.0550 -1.2757 -0.6373 15687TIP3 H2 3636 11.724 4.932 12.776 -0.5146 -0.2741 -1.5819 15688TIP3 OH2 3637 11.574 7.017 3.211 -0.5684 -0.3499 0.1545 15688TIP3 H1 3638 11.488 7.041 3.245 -0.7088 1.2857 -1.2001 15688TIP3 H2 3639 11.555 6.951 3.144 -0.3699 -2.8900 2.4839 15689TIP3 OH2 3640 10.821 0.698 11.986 0.4908 0.5562 -0.8356 15689TIP3 H1 3641 10.759 0.644 11.936 0.3138 0.8391 -0.9289 15689TIP3 H2 3642 10.766 0.766 12.025 0.2122 -1.0040 1.7606 15690TIP3 OH2 3643 5.104 7.607 2.197 -0.3756 0.7721 0.2950 15690TIP3 H1 3644 5.162 7.564 2.261 1.1552 1.9742 -0.2055 15690TIP3 H2 3645 5.151 7.687 2.173 -3.2177 2.9623 1.4195 15691TIP3 OH2 3646 7.804 10.388 12.524 0.0826 0.5788 0.8375 15691TIP3 H1 3647 7.732 10.332 12.495 -0.2757 0.9665 0.9694 15691TIP3 H2 3648 7.875 10.327 12.545 0.0986 0.2473 -0.1465 15692TIP3 OH2 3649 1.384 0.445 9.443 0.1950 0.6712 0.7518 15692TIP3 H1 3650 1.376 0.421 9.351 1.1406 0.6761 0.6672 15692TIP3 H2 3651 1.463 0.498 9.448 -0.0899 1.0441 1.4967 15693TIP3 OH2 3652 4.050 8.025 12.216 0.3722 0.5645 0.5796 15693TIP3 H1 3653 4.099 8.101 12.186 0.4679 1.0764 1.9348 15693TIP3 H2 3654 4.058 8.028 12.312 -0.8475 -0.3183 0.7346 15694TIP3 OH2 3655 7.465 4.239 10.841 0.0222 0.0306 0.5583 15694TIP3 H1 3656 7.497 4.214 10.755 1.3633 -1.0175 1.3272 15694TIP3 H2 3657 7.434 4.329 10.830 -1.8484 -0.7854 -1.4974 15695TIP3 OH2 3658 1.379 8.266 10.995 0.2937 0.7142 -0.3279 15695TIP3 H1 3659 1.458 8.267 11.048 -1.1141 1.7308 1.8917 15695TIP3 H2 3660 1.376 8.353 10.955 0.7320 0.3612 -1.1555 15696TIP3 OH2 3661 5.114 8.105 1.341 0.7368 -0.0811 0.2276 15696TIP3 H1 3662 5.202 8.073 1.320 0.6322 -0.0358 -0.2978 15696TIP3 H2 3663 5.104 8.184 1.289 -0.0264 -0.6898 -0.5880 15697TIP3 OH2 3664 3.798 5.182 5.304 -0.1052 -0.2302 0.1193 15697TIP3 H1 3665 3.814 5.269 5.267 0.2573 -0.3593 -0.0330 15697TIP3 H2 3666 3.850 5.179 5.384 -1.4523 0.3122 1.0503 15698TIP3 OH2 3667 7.069 0.982 0.315 -0.3158 -0.2389 0.0555 15698TIP3 H1 3668 7.017 1.019 0.387 -1.2418 -0.9668 -0.2203 15698TIP3 H2 3669 7.062 1.048 0.245 0.7494 0.5618 0.6827 15699TIP3 OH2 3670 6.362 3.354 3.376 -0.0749 -0.0036 0.0204 15699TIP3 H1 3671 6.378 3.408 3.299 -0.8843 0.6567 0.3101 15699TIP3 H2 3672 6.276 3.381 3.408 -0.2894 -1.1221 0.4522 15700TIP3 OH2 3673 4.695 2.123 0.766 -0.2381 0.8457 0.1483 15700TIP3 H1 3674 4.695 2.215 0.737 0.0392 0.6574 -0.4799 15700TIP3 H2 3675 4.610 2.090 0.737 0.5765 0.2756 -1.7910 15701TIP3 OH2 3676 10.461 0.727 0.542 -0.0449 0.1459 0.6337 15701TIP3 H1 3677 10.541 0.703 0.588 -0.9609 0.0604 2.2715 15701TIP3 H2 3678 10.399 0.658 0.564 -0.3234 -0.3026 -1.3940 15702TIP3 OH2 3679 8.626 2.781 9.148 0.0850 0.4597 0.0985 15702TIP3 H1 3680 8.619 2.721 9.221 -1.4507 2.6315 1.8746 15702TIP3 H2 3681 8.564 2.747 9.083 0.8071 -0.9892 0.1333 15703TIP3 OH2 3682 7.746 0.191 0.759 -0.0405 0.7492 0.0557 15703TIP3 H1 3683 7.779 0.109 0.723 1.2188 2.0429 -1.9694 15703TIP3 H2 3684 7.825 0.236 0.791 -0.8956 0.5469 2.6123 15704TIP3 OH2 3685 3.116 10.162 3.311 0.3046 0.0081 0.3731 15704TIP3 H1 3686 3.029 10.202 3.311 0.9551 1.5921 -1.3998 15704TIP3 H2 3687 3.158 10.197 3.389 -0.3121 0.0392 0.6976 15705TIP3 OH2 3688 6.405 9.568 10.818 0.1836 -0.4245 -0.0632 15705TIP3 H1 3689 6.326 9.615 10.845 0.2202 -1.9130 3.0529 15705TIP3 H2 3690 6.389 9.545 10.726 -3.7694 -1.9779 0.8193 15706TIP3 OH2 3691 8.950 10.752 0.410 -0.0512 0.9006 0.5092 15706TIP3 H1 3692 8.967 10.658 0.401 1.7816 1.2056 0.3495 15706TIP3 H2 3693 8.901 10.759 0.491 -1.3194 -0.2960 -0.1076 15707TIP3 OH2 3694 9.744 9.728 12.633 0.3176 -0.9305 0.9661 15707TIP3 H1 3695 9.819 9.776 12.669 0.5169 -0.3339 -0.1914 15707TIP3 H2 3696 9.718 9.779 12.557 -0.5289 -1.7810 0.6711 15708TIP3 OH2 3697 10.715 8.413 10.382 -0.5165 -0.3198 0.1837 15708TIP3 H1 3698 10.658 8.443 10.311 1.9391 0.2133 -1.7043 15708TIP3 H2 3699 10.667 8.341 10.423 -1.7960 -1.0585 -2.4262 15709TIP3 OH2 3700 3.943 0.340 3.159 0.2516 0.1511 -0.2028 15709TIP3 H1 3701 3.999 0.418 3.154 1.2526 -0.3058 2.2913 15709TIP3 H2 3702 4.005 0.267 3.162 -0.6165 -0.6204 -0.7368 15710TIP3 OH2 3703 6.146 5.977 -0.005 -0.4958 -0.3170 -0.6156 15710TIP3 H1 3704 6.182 5.975 0.084 -0.6884 -1.6697 -0.5456 15710TIP3 H2 3705 6.195 6.047 -0.049 -0.4784 0.4571 0.5765 15711TIP3 OH2 3706 11.440 6.422 9.938 -0.4926 -0.1939 -0.1397 15711TIP3 H1 3707 11.526 6.460 9.918 0.4808 -1.2598 1.7019 15711TIP3 H2 3708 11.388 6.437 9.859 1.0144 1.5132 -0.8783 15712TIP3 OH2 3709 4.567 9.266 3.376 0.4178 0.3214 -0.0634 15712TIP3 H1 3710 4.557 9.233 3.466 1.5541 -1.0517 -0.4083 15712TIP3 H2 3711 4.517 9.348 3.375 -0.5878 -0.2283 1.4871 15713TIP3 OH2 3712 9.200 7.616 13.140 -0.3165 0.4191 -0.0097 15713TIP3 H1 3713 9.200 7.527 13.104 -1.8942 0.0489 0.8237 15713TIP3 H2 3714 9.235 7.606 13.229 -1.1757 0.4896 0.3481 15714TIP3 OH2 3715 3.646 10.651 8.381 0.7466 -0.0658 -0.0947 15714TIP3 H1 3716 3.687 10.611 8.458 0.8434 -0.1875 -0.2086 15714TIP3 H2 3717 3.578 10.708 8.417 1.6506 0.9003 0.1545 15715TIP3 OH2 3718 11.217 4.567 10.348 0.1867 0.5831 -0.0157 15715TIP3 H1 3719 11.233 4.580 10.442 2.6499 1.1974 -0.4525 15715TIP3 H2 3720 11.194 4.655 10.316 -0.8276 0.3398 0.0323 15716TIP3 OH2 3721 9.995 0.691 9.039 0.4451 -0.3150 0.6595 15716TIP3 H1 3722 10.004 0.672 9.133 0.3431 -0.0377 0.7282 15716TIP3 H2 3723 9.904 0.667 9.019 -0.6729 2.7441 1.4140 15717TIP3 OH2 3724 8.619 11.438 2.385 0.4395 -0.7773 0.0455 15717TIP3 H1 3725 8.672 11.367 2.351 0.5265 -0.6545 -0.0758 15717TIP3 H2 3726 8.578 11.478 2.308 -0.1443 -1.1193 0.1681 15718TIP3 OH2 3727 0.416 1.274 0.640 0.0584 -0.1649 -0.0027 15718TIP3 H1 3728 0.403 1.182 0.620 -0.8500 -0.3029 1.1329 15718TIP3 H2 3729 0.510 1.288 0.630 0.0871 -0.9801 -1.0708 15719TIP3 OH2 3730 11.125 2.299 2.287 -0.0867 -0.2806 -0.6673 15719TIP3 H1 3731 11.151 2.231 2.225 0.4892 -1.1316 0.4745 15719TIP3 H2 3732 11.204 2.317 2.338 -0.4373 0.7051 -0.4482 15720TIP3 OH2 3733 6.750 7.757 11.690 -0.2688 0.5535 -0.5203 15720TIP3 H1 3734 6.744 7.662 11.678 -0.0636 0.5730 -0.7861 15720TIP3 H2 3735 6.830 7.770 11.741 -0.7623 0.5239 0.2774 15721TIP3 OH2 3736 8.455 9.595 8.736 -0.0016 0.0392 -0.2071 15721TIP3 H1 3737 8.375 9.549 8.762 0.7698 -1.9963 -1.1855 15721TIP3 H2 3738 8.489 9.632 8.817 -2.0797 1.2587 0.1746 15722TIP3 OH2 3739 4.717 8.563 5.152 0.1066 -0.3845 -0.5370 15722TIP3 H1 3740 4.631 8.572 5.194 0.7710 2.2591 0.4596 15722TIP3 H2 3741 4.742 8.652 5.128 1.1815 -1.4183 -3.8444 15723TIP3 OH2 3742 1.704 10.400 10.418 -0.7830 0.5258 -0.1076 15723TIP3 H1 3743 1.636 10.389 10.485 -0.3467 -0.7149 0.1653 15723TIP3 H2 3744 1.774 10.340 10.445 -0.4192 0.3162 -1.4455 15724TIP3 OH2 3745 3.219 6.797 12.148 -0.2779 -0.3083 0.0928 15724TIP3 H1 3746 3.212 6.890 12.127 2.9929 0.1489 0.4453 15724TIP3 H2 3747 3.237 6.796 12.242 -0.4281 -1.3040 0.1140 15725TIP3 OH2 3748 1.000 6.496 2.799 0.0526 0.3203 0.0936 15725TIP3 H1 3749 1.026 6.585 2.823 -1.7598 0.2487 2.6732 15725TIP3 H2 3750 0.983 6.452 2.882 -1.0871 -1.8362 -1.1739 15726TIP3 OH2 3751 11.354 11.291 3.650 0.2805 -0.1691 -0.2165 15726TIP3 H1 3752 11.383 11.261 3.564 0.0657 0.4392 -0.5060 15726TIP3 H2 3753 11.302 11.370 3.632 -0.2046 -0.3292 0.4245 15727TIP3 OH2 3754 1.842 4.164 3.197 -0.0243 0.0479 0.0875 15727TIP3 H1 3755 1.866 4.076 3.227 1.8188 0.9327 1.3942 15727TIP3 H2 3756 1.889 4.176 3.115 -0.6952 -0.3429 -0.3689 15728TIP3 OH2 3757 2.753 5.376 10.452 -0.2825 -0.4044 0.0577 15728TIP3 H1 3758 2.770 5.453 10.398 -2.4532 -0.8019 -1.3062 15728TIP3 H2 3759 2.838 5.333 10.459 0.3299 0.3566 -1.9831 15729TIP3 OH2 3760 11.522 11.032 8.563 -0.1708 0.4677 -0.0973 15729TIP3 H1 3761 11.558 11.109 8.607 -1.0304 0.3978 0.7941 15729TIP3 H2 3762 11.567 10.958 8.604 -0.8847 0.4093 0.6231 15730TIP3 OH2 3763 5.162 1.163 1.285 0.2672 0.3036 -0.0079 15730TIP3 H1 3764 5.157 1.216 1.205 -0.8840 0.6519 0.2868 15730TIP3 H2 3765 5.072 1.159 1.317 0.7816 0.4939 1.4981 15731TIP3 OH2 3766 7.990 2.480 12.785 -0.7744 0.6061 0.4276 15731TIP3 H1 3767 7.984 2.557 12.730 1.7688 0.1361 -0.6227 15731TIP3 H2 3768 7.974 2.406 12.726 0.5362 0.1690 0.5947 15732TIP3 OH2 3769 1.675 6.171 10.288 0.1616 -0.1471 0.1097 15732TIP3 H1 3770 1.760 6.172 10.330 0.5404 1.5270 -0.6261 15732TIP3 H2 3771 1.613 6.150 10.358 0.8996 1.3574 1.2551 15733TIP3 OH2 3772 5.780 11.394 1.433 0.3121 -0.0159 0.3463 15733TIP3 H1 3773 5.722 11.462 1.467 -1.2289 -1.9448 1.7752 15733TIP3 H2 3774 5.721 11.325 1.402 1.8188 -1.1373 -0.1640 15734TIP3 OH2 3775 1.313 2.140 4.891 -0.0168 0.3243 0.0770 15734TIP3 H1 3776 1.223 2.171 4.892 -0.7572 -1.6619 0.7190 15734TIP3 H2 3777 1.366 2.219 4.899 -1.7360 1.4455 1.1015 15735TIP3 OH2 3778 9.764 1.413 2.407 -0.4241 -0.1089 -0.3415 15735TIP3 H1 3779 9.829 1.478 2.378 -2.0905 1.5776 -0.4733 15735TIP3 H2 3780 9.808 1.364 2.476 1.3104 0.3108 -1.0944 15736TIP3 OH2 3781 0.259 11.592 7.859 -0.7822 0.0396 0.4381 15736TIP3 H1 3782 0.261 11.684 7.887 0.3278 0.5366 -1.1703 15736TIP3 H2 3783 0.336 11.581 7.804 -2.1934 -1.1927 -1.4374 15737TIP3 OH2 3784 1.464 10.343 10.158 -0.1644 0.5957 -0.3399 15737TIP3 H1 3785 1.479 10.385 10.073 -1.3763 -1.7385 -1.8367 15737TIP3 H2 3786 1.548 10.352 10.204 0.3986 2.3097 -1.5674 15738TIP3 OH2 3787 3.715 8.109 2.621 -0.7417 0.0437 -0.2835 15738TIP3 H1 3788 3.664 8.105 2.702 -1.6392 0.1789 -0.8262 15738TIP3 H2 3789 3.798 8.149 2.647 -1.1521 0.4090 0.5067 15739TIP3 OH2 3790 0.099 1.433 9.789 0.0279 0.8845 0.2719 15739TIP3 H1 3791 0.183 1.446 9.833 -0.7409 0.9071 1.7886 15739TIP3 H2 3792 0.034 1.434 9.859 -1.3367 1.6003 -0.9390 15740TIP3 OH2 3793 6.415 1.394 12.538 -0.0622 0.4597 0.8787 15740TIP3 H1 3794 6.480 1.455 12.501 -1.2163 0.4621 -1.3041 15740TIP3 H2 3795 6.457 1.359 12.617 1.2342 2.9426 1.3950 15741TIP3 OH2 3796 4.952 5.825 2.167 0.5960 -0.0621 0.4686 15741TIP3 H1 3797 5.046 5.809 2.157 0.2909 -0.9970 -1.4558 15741TIP3 H2 3798 4.912 5.738 2.160 -0.5052 0.4972 -0.7153 15742TIP3 OH2 3799 11.490 9.042 12.176 -0.8106 -0.1932 0.3025 15742TIP3 H1 3800 11.531 8.984 12.241 0.2268 -0.3074 -0.4341 15742TIP3 H2 3801 11.563 9.085 12.132 -1.5516 1.3635 0.5245 15743TIP3 OH2 3802 8.301 2.337 11.026 -0.1372 -0.4323 0.0739 15743TIP3 H1 3803 8.213 2.333 10.987 0.6333 0.1544 -1.8649 15743TIP3 H2 3804 8.297 2.278 11.101 -1.5138 -2.3861 -1.4129 15744TIP3 OH2 3805 7.229 3.568 10.276 0.3138 0.1467 -0.1356 15744TIP3 H1 3806 7.294 3.613 10.222 -0.9404 1.7587 -0.3709 15744TIP3 H2 3807 7.280 3.522 10.342 1.6792 2.5646 0.6100 15745TIP3 OH2 3808 8.043 3.922 2.259 0.3750 -0.7474 -0.2132 15745TIP3 H1 3809 7.996 3.855 2.210 -0.1296 0.3865 -1.3177 15745TIP3 H2 3810 7.980 3.952 2.325 0.4207 -0.9673 -0.0670 15746TIP3 OH2 3811 7.050 9.339 9.658 -0.1759 -0.2441 0.4175 15746TIP3 H1 3812 7.051 9.318 9.752 -0.4899 -1.8956 0.0816 15746TIP3 H2 3813 7.120 9.285 9.621 1.7024 2.2678 0.0114 15747TIP3 OH2 3814 2.238 2.997 12.117 0.6118 0.2567 0.0994 15747TIP3 H1 3815 2.169 3.063 12.102 -0.6149 -1.4567 -2.6085 15747TIP3 H2 3816 2.257 3.004 12.210 -1.0315 2.9116 0.3613 15748TIP3 OH2 3817 4.572 11.673 9.570 -0.0016 0.0413 -0.3070 15748TIP3 H1 3818 4.574 11.740 9.638 -2.5909 0.9941 -1.0654 15748TIP3 H2 3819 4.597 11.592 9.616 1.5742 1.1934 0.9774 15749TIP3 OH2 3820 11.397 10.050 9.426 -0.1303 0.0244 -0.0190 15749TIP3 H1 3821 11.485 10.072 9.396 -0.1975 0.3945 0.0433 15749TIP3 H2 3822 11.386 9.958 9.403 0.2197 0.0139 -0.1572 15750TIP3 OH2 3823 7.332 5.425 2.491 -0.0459 0.1160 0.1817 15750TIP3 H1 3824 7.380 5.500 2.526 0.6326 -0.0387 -0.3940 15750TIP3 H2 3825 7.393 5.352 2.500 -0.0061 -0.0067 -0.9329 15751TIP3 OH2 3826 3.465 4.106 12.152 -0.1864 -0.0539 -0.4275 15751TIP3 H1 3827 3.425 4.180 12.105 -0.9481 -1.5977 -2.3192 15751TIP3 H2 3828 3.452 4.127 12.244 -1.2598 1.7122 -0.9271 15752TIP3 OH2 3829 4.089 7.914 9.448 0.1071 0.1161 0.6099 15752TIP3 H1 3830 4.099 7.836 9.503 0.9569 -0.0036 0.3019 15752TIP3 H2 3831 3.998 7.940 9.460 -0.0321 -0.5886 1.1659 15753TIP3 OH2 3832 1.195 6.987 8.097 0.0577 -0.0426 0.2088 15753TIP3 H1 3833 1.112 6.989 8.145 0.8321 0.5946 1.5729 15753TIP3 H2 3834 1.254 7.042 8.149 2.0374 -2.3699 0.5722 15754TIP3 OH2 3835 8.392 2.028 3.226 0.2362 0.2732 -0.0027 15754TIP3 H1 3836 8.308 2.055 3.265 0.5304 3.6427 -1.4116 15754TIP3 H2 3837 8.373 2.020 3.133 0.6649 -3.0325 0.0566 15755TIP3 OH2 3838 8.047 9.829 2.277 0.1333 -0.2474 -0.6246 15755TIP3 H1 3839 8.009 9.748 2.243 0.7375 -0.4429 -0.8352 15755TIP3 H2 3840 8.035 9.822 2.372 -0.3661 -0.3043 -0.6905 15756TIP3 OH2 3841 5.640 2.513 10.053 0.1754 -0.5620 -0.0409 15756TIP3 H1 3842 5.691 2.557 10.122 0.5823 -2.5892 1.0509 15756TIP3 H2 3843 5.554 2.555 10.055 0.6308 0.3645 0.7287 15757TIP3 OH2 3844 2.900 2.277 11.026 -0.4485 -0.2828 0.3625 15757TIP3 H1 3845 2.885 2.364 11.063 -1.5510 -0.3832 0.1664 15757TIP3 H2 3846 2.946 2.295 10.943 3.4076 -0.1217 2.3021 15758TIP3 OH2 3847 9.483 2.525 10.726 -0.4415 0.0461 0.4065 15758TIP3 H1 3848 9.572 2.549 10.702 -0.4446 1.7513 1.8704 15758TIP3 H2 3849 9.429 2.595 10.691 -0.8430 0.5895 2.0381 15759TIP3 OH2 3850 1.883 7.330 12.532 -0.0449 0.2560 -0.2771 15759TIP3 H1 3851 1.883 7.336 12.436 1.0883 0.0636 -0.3039 15759TIP3 H2 3852 1.928 7.409 12.561 -3.6264 2.2551 0.3052 15760TIP3 OH2 3853 11.061 8.106 12.809 0.1040 -0.7491 -0.1756 15760TIP3 H1 3854 11.018 8.058 12.739 -0.7832 0.5065 -0.5264 15760TIP3 H2 3855 11.035 8.197 12.796 -1.4936 -0.6614 2.7736 15761TIP3 OH2 3856 4.257 0.976 10.329 0.2236 -0.1228 -0.3323 15761TIP3 H1 3857 4.215 0.898 10.366 0.3460 0.0706 0.2259 15761TIP3 H2 3858 4.336 0.988 10.381 -1.4878 2.3770 1.9836 15762TIP3 OH2 3859 3.144 0.829 11.614 0.1359 0.9722 -0.0725 15762TIP3 H1 3860 3.153 0.875 11.530 -0.5332 1.8562 0.3166 15762TIP3 H2 3861 3.183 0.889 11.678 -0.1906 0.7175 0.3680 15763TIP3 OH2 3862 7.048 8.636 0.258 0.6122 0.1274 0.4460 15763TIP3 H1 3863 6.988 8.696 0.212 1.6566 1.1643 0.3856 15763TIP3 H2 3864 7.133 8.650 0.216 0.6817 -2.3300 -0.4224 15764TIP3 OH2 3865 9.247 6.948 8.364 -0.0746 0.5852 -0.2992 15764TIP3 H1 3866 9.324 6.995 8.396 -0.0118 -0.0119 0.4598 15764TIP3 H2 3867 9.173 6.988 8.409 0.0133 -0.2524 0.6066 15765TIP3 OH2 3868 4.334 7.684 2.099 0.1636 0.1084 -0.4397 15765TIP3 H1 3869 4.346 7.684 2.194 -1.0852 0.3420 -0.2614 15765TIP3 H2 3870 4.317 7.776 2.077 2.1541 0.3492 -1.1501 15766TIP3 OH2 3871 9.142 6.647 9.722 0.2534 -0.5627 0.1129 15766TIP3 H1 3872 9.060 6.654 9.673 0.3998 -1.1520 -0.2290 15766TIP3 H2 3873 9.172 6.558 9.706 -1.4069 -2.0323 3.9971 15767TIP3 OH2 3874 8.377 6.668 1.849 0.3429 0.2669 0.4744 15767TIP3 H1 3875 8.364 6.616 1.929 0.4477 -0.1493 0.2228 15767TIP3 H2 3876 8.472 6.674 1.839 0.3478 1.1569 0.9146 15768TIP3 OH2 3877 0.144 4.274 8.393 -0.5124 1.0489 0.1274 15768TIP3 H1 3878 0.235 4.299 8.380 -0.1306 -0.4922 -0.3817 15768TIP3 H2 3879 0.116 4.240 8.308 -1.0733 0.0675 0.6850 15769TIP3 OH2 3880 8.704 0.363 2.100 0.1413 -0.4027 0.4371 15769TIP3 H1 3881 8.646 0.437 2.081 0.6779 0.8067 3.1226 15769TIP3 H2 3882 8.661 0.289 2.057 -1.8292 0.9629 -0.1312 15770TIP3 OH2 3883 3.081 9.631 0.228 -0.1804 0.2136 -0.9019 15770TIP3 H1 3884 3.039 9.639 0.313 0.3584 -0.0023 -0.6155 15770TIP3 H2 3885 3.142 9.704 0.224 -0.7608 0.6915 -1.4327 15771TIP3 OH2 3886 9.987 7.352 2.470 0.1022 -0.6141 -0.8718 15771TIP3 H1 3887 10.054 7.331 2.405 1.5635 0.7878 0.1120 15771TIP3 H2 3888 9.985 7.275 2.527 0.9277 -0.6587 -0.8888 15772TIP3 OH2 3889 0.085 6.221 7.954 -0.2395 -0.0896 0.0177 15772TIP3 H1 3890 0.130 6.290 7.906 0.4453 0.3983 1.3145 15772TIP3 H2 3891 0.150 6.150 7.960 -0.7387 -0.6335 -0.7994 15773TIP3 OH2 3892 1.450 3.360 1.188 -0.1372 -0.0712 0.5134 15773TIP3 H1 3893 1.483 3.449 1.176 -0.3975 0.3400 2.4926 15773TIP3 H2 3894 1.363 3.361 1.149 -1.0187 1.2139 2.3800 15774TIP3 OH2 3895 11.532 0.850 8.102 0.8147 -0.0439 -0.2523 15774TIP3 H1 3896 11.468 0.917 8.127 0.3016 0.2741 -2.2098 15774TIP3 H2 3897 11.479 0.771 8.086 0.9820 0.0232 -1.1887 15775TIP3 OH2 3898 11.235 8.532 3.724 -0.5151 -0.4588 0.3402 15775TIP3 H1 3899 11.257 8.623 3.744 2.0497 -0.3370 -2.2611 15775TIP3 H2 3900 11.278 8.481 3.792 0.6332 0.1979 0.1372 15776TIP3 OH2 3901 10.645 1.592 10.067 0.2235 0.1229 -0.2552 15776TIP3 H1 3902 10.556 1.562 10.084 0.1761 -0.3504 -1.2612 15776TIP3 H2 3903 10.659 1.664 10.129 -0.8073 0.1162 -0.0057 15777TIP3 OH2 3904 8.022 5.547 11.965 -0.0599 0.7289 -0.0057 15777TIP3 H1 3905 7.971 5.486 11.912 -1.0518 0.1497 1.5522 15777TIP3 H2 3906 7.959 5.611 11.996 0.2343 0.3701 1.4277 15778TIP3 OH2 3907 6.161 7.783 11.281 0.6642 0.3867 0.4973 15778TIP3 H1 3908 6.192 7.750 11.197 0.3969 0.7802 0.2385 15778TIP3 H2 3909 6.156 7.878 11.268 -0.3770 0.3568 0.6251 15779TIP3 OH2 3910 3.276 7.262 9.784 -0.2373 0.1441 0.8583 15779TIP3 H1 3911 3.286 7.284 9.691 -1.7109 -0.0308 0.6373 15779TIP3 H2 3912 3.339 7.192 9.799 2.0264 2.0203 0.7029 15780TIP3 OH2 3913 7.762 10.600 9.840 -0.4244 0.1300 0.3780 15780TIP3 H1 3914 7.812 10.594 9.759 0.5366 -2.4820 1.0937 15780TIP3 H2 3915 7.671 10.609 9.810 -0.0075 0.2316 -0.9545 15781TIP3 OH2 3916 1.462 8.772 1.975 0.4236 0.1694 0.7906 15781TIP3 H1 3917 1.474 8.680 1.950 0.9617 -0.1057 2.0114 15781TIP3 H2 3918 1.493 8.821 1.899 -2.5276 -0.6003 -1.0956 15782TIP3 OH2 3919 0.552 4.024 1.605 0.7211 -0.7476 -0.5954 15782TIP3 H1 3920 0.573 4.048 1.515 1.4814 -1.6578 -0.6733 15782TIP3 H2 3921 0.456 4.027 1.609 0.7473 1.4020 -0.8227 15783TIP3 OH2 3922 11.642 0.355 0.752 -1.0846 -0.0642 -0.1684 15783TIP3 H1 3923 11.730 0.334 0.719 -0.7576 0.0587 0.6065 15783TIP3 H2 3924 11.617 0.433 0.703 -0.6005 0.1264 -0.1200 15784TIP3 OH2 3925 3.590 2.292 8.125 -0.7479 0.1277 0.1602 15784TIP3 H1 3926 3.679 2.258 8.118 -0.1461 1.6616 -0.0250 15784TIP3 H2 3927 3.537 2.232 8.073 0.0108 -1.2821 0.9403 15785TIP3 OH2 3928 2.939 2.391 3.253 -0.2664 0.0226 -0.4299 15785TIP3 H1 3929 2.991 2.468 3.232 -0.3242 0.1492 -0.1196 15785TIP3 H2 3930 2.967 2.325 3.190 0.2137 0.1129 -0.3187 15786TIP3 OH2 3931 6.393 3.714 12.008 -0.4121 -0.1084 -0.5111 15786TIP3 H1 3932 6.369 3.736 11.919 -1.4304 0.3087 -0.1437 15786TIP3 H2 3933 6.344 3.775 12.063 -0.4945 -0.9332 0.3746 15787TIP3 OH2 3934 5.922 0.490 11.161 -0.5633 0.2069 -0.8112 15787TIP3 H1 3935 5.987 0.463 11.226 -1.8425 0.4279 0.6320 15787TIP3 H2 3936 5.946 0.580 11.138 -0.5195 0.3956 -0.0593 15788TIP3 OH2 3937 2.376 6.247 9.517 0.6670 -1.0150 0.7430 15788TIP3 H1 3938 2.445 6.189 9.551 -0.5738 -1.4265 2.7335 15788TIP3 H2 3939 2.388 6.329 9.563 1.9882 0.1936 -1.5729 15789TIP3 OH2 3940 1.168 9.492 8.303 0.0343 0.1590 -0.4809 15789TIP3 H1 3941 1.239 9.451 8.254 -0.7769 -0.1054 -1.4888 15789TIP3 H2 3942 1.192 9.584 8.310 0.6627 -0.0048 -0.4619 15790TIP3 OH2 3943 5.460 8.935 10.904 -0.1979 -0.2625 0.4170 15790TIP3 H1 3944 5.551 8.950 10.880 -0.3104 -0.9370 -0.4640 15790TIP3 H2 3945 5.430 9.020 10.938 0.8867 -0.1740 1.1747 15791TIP3 OH2 3946 7.644 6.348 12.488 -0.4689 -0.1668 -0.0027 15791TIP3 H1 3947 7.601 6.348 12.402 -0.5723 -2.9734 -0.0533 15791TIP3 H2 3948 7.733 6.378 12.470 0.8131 -4.3848 -2.0330 15792TIP3 OH2 3949 3.294 8.622 11.518 0.1967 -0.0027 -0.7896 15792TIP3 H1 3950 3.301 8.662 11.604 0.2123 0.2106 -0.8913 15792TIP3 H2 3951 3.337 8.537 11.528 0.9300 0.3560 -0.8058 15793TIP3 OH2 3952 3.859 7.589 2.029 0.1461 -0.0771 0.5225 15793TIP3 H1 3953 3.787 7.647 2.006 -0.0451 -0.8558 -1.0528 15793TIP3 H2 3954 3.877 7.606 2.121 -1.1572 1.0866 0.5830 15794TIP3 OH2 3955 4.852 9.246 2.776 0.4737 -0.9215 0.0796 15794TIP3 H1 3956 4.918 9.176 2.767 -0.4255 -1.6266 -1.3780 15794TIP3 H2 3957 4.826 9.265 2.686 0.0824 0.7293 0.5179 15795TIP3 OH2 3958 3.495 9.969 9.502 0.5228 0.0667 -0.3398 15795TIP3 H1 3959 3.561 9.901 9.492 0.6664 0.2251 -0.4603 15795TIP3 H2 3960 3.507 10.026 9.427 -0.8137 -0.8042 -1.2675 15796TIP3 OH2 3961 7.851 11.463 10.822 -0.2477 -0.2070 -0.0744 15796TIP3 H1 3962 7.798 11.455 10.742 -0.2572 -2.4639 0.0724 15796TIP3 H2 3963 7.788 11.452 10.893 0.1615 -1.2789 0.1407 15797TIP3 OH2 3964 7.095 3.581 11.044 -0.2893 0.7427 0.3717 15797TIP3 H1 3965 7.186 3.566 11.073 -0.0242 0.8698 -0.3813 15797TIP3 H2 3966 7.102 3.655 10.983 -0.9356 0.8971 0.4833 15798TIP3 OH2 3967 8.907 6.307 1.078 0.1465 0.3477 0.5066 15798TIP3 H1 3968 8.840 6.328 1.143 -0.7051 -2.6131 0.7168 15798TIP3 H2 3969 8.877 6.351 0.998 -3.4274 -2.6247 -0.0444 15799TIP3 OH2 3970 3.117 1.001 8.810 0.3207 0.0144 0.3848 15799TIP3 H1 3971 3.130 1.075 8.750 -0.4530 -0.8916 -0.9641 15799TIP3 H2 3972 3.065 0.939 8.760 0.1075 -1.0297 1.8416 15800TIP3 OH2 3973 8.588 6.693 11.529 0.2386 0.4078 0.0956 15800TIP3 H1 3974 8.525 6.715 11.597 2.3907 0.9794 2.0292 15800TIP3 H2 3975 8.655 6.760 11.535 1.5720 -0.7389 -1.1643 15801TIP3 OH2 3976 0.359 6.885 8.441 -0.6027 0.6032 0.2242 15801TIP3 H1 3977 0.428 6.949 8.429 -0.3123 0.1741 -0.4359 15801TIP3 H2 3978 0.353 6.839 8.358 -0.0270 -0.9714 1.0060 15802TIP3 OH2 3979 9.132 8.760 8.545 0.0520 0.2059 -0.2402 15802TIP3 H1 3980 9.174 8.689 8.497 1.2255 0.3393 0.5368 15802TIP3 H2 3981 9.056 8.719 8.587 -0.2928 -0.1740 -1.2018 15803TIP3 OH2 3982 6.518 9.140 3.213 0.7786 -0.3821 0.1432 15803TIP3 H1 3983 6.595 9.083 3.207 1.2889 0.1713 1.2652 15803TIP3 H2 3984 6.533 9.193 3.291 -0.8174 -0.3812 0.4924 15804TIP3 OH2 3985 10.011 1.353 0.018 0.0143 0.4298 0.7068 15804TIP3 H1 3986 10.075 1.391 -0.043 -1.1473 1.6180 0.1739 15804TIP3 H2 3987 10.062 1.337 0.098 1.9361 -2.5723 -0.9387 15805TIP3 OH2 3988 11.350 7.529 11.528 -0.2635 -0.1342 0.1840 15805TIP3 H1 3989 11.421 7.525 11.463 0.3094 -1.1719 0.8488 15805TIP3 H2 3990 11.390 7.573 11.603 -0.6591 0.2465 0.1748 15806TIP3 OH2 3991 11.470 6.051 2.809 -0.5999 -0.4776 -0.1200 15806TIP3 H1 3992 11.476 5.963 2.771 -0.9069 0.2743 -2.0222 15806TIP3 H2 3993 11.421 6.101 2.744 -0.2461 1.1670 0.8385 15807TIP3 OH2 3994 9.382 9.903 0.056 -0.1762 -0.0504 0.2578 15807TIP3 H1 3995 9.473 9.900 0.085 0.4749 -0.4614 -1.6894 15807TIP3 H2 3996 9.344 9.822 0.090 1.7631 -2.8398 -3.4308 15808TIP3 OH2 3997 4.471 10.681 12.568 0.0650 0.1364 0.2698 15808TIP3 H1 3998 4.461 10.764 12.522 1.0573 0.0229 -0.1792 15808TIP3 H2 3999 4.564 10.678 12.593 0.1982 -1.1123 -0.2714 15809TIP3 OH2 4000 11.060 7.310 11.066 -0.4563 -0.1107 0.1322 15809TIP3 H1 4001 11.069 7.216 11.085 -0.1188 -0.6247 -2.2785 15809TIP3 H2 4002 10.972 7.319 11.031 -0.1763 0.3257 -0.4655 15810TIP3 OH2 4003 4.890 6.832 1.009 -0.0614 -0.2838 -0.1672 15810TIP3 H1 4004 4.964 6.790 1.054 -0.4893 0.5799 1.4516 15810TIP3 H2 4005 4.828 6.761 0.995 0.1968 -0.6398 0.4069 15811TIP3 OH2 4006 0.316 3.218 4.397 -0.3229 -0.0975 0.5404 15811TIP3 H1 4007 0.290 3.209 4.489 2.0634 1.6739 1.4709 15811TIP3 H2 4008 0.369 3.140 4.379 0.3637 0.2343 1.1078 15812TIP3 OH2 4009 3.556 4.788 4.121 0.2126 0.0134 0.3553 15812TIP3 H1 4010 3.572 4.838 4.041 2.3549 0.8003 1.2114 15812TIP3 H2 4011 3.606 4.707 4.110 1.7262 0.7588 1.4509 15813TIP3 OH2 4012 7.563 2.794 1.232 -0.2532 0.3197 0.7439 15813TIP3 H1 4013 7.475 2.803 1.194 -0.1963 2.3151 0.9695 15813TIP3 H2 4014 7.571 2.869 1.291 1.6893 0.3195 0.5428 15814TIP3 OH2 4015 11.645 6.727 10.567 -0.0945 -0.3403 0.0332 15814TIP3 H1 4016 11.583 6.669 10.523 1.3221 -1.1313 -0.9903 15814TIP3 H2 4017 11.590 6.790 10.613 -1.6433 -0.4915 -1.5297 15815TIP3 OH2 4018 9.957 2.475 9.539 -0.4407 0.2974 0.5688 15815TIP3 H1 4019 10.023 2.428 9.590 0.5573 1.5167 0.4567 15815TIP3 H2 4020 9.876 2.466 9.589 -0.1821 -1.1419 0.7591 15816TIP3 OH2 4021 10.204 8.482 3.065 0.2161 -0.2563 -0.0035 15816TIP3 H1 4022 10.133 8.454 3.007 -0.1452 -0.1259 0.3754 15816TIP3 H2 4023 10.283 8.475 3.011 -0.2419 0.8860 -0.8554 15817TIP3 OH2 4024 5.876 8.127 2.092 0.8037 0.0002 -0.0773 15817TIP3 H1 4025 5.830 8.048 2.064 1.6427 -0.3644 -0.4785 15817TIP3 H2 4026 5.967 8.111 2.066 0.8978 1.3056 -0.5934 15818TIP3 OH2 4027 10.769 5.470 1.257 -0.3024 0.3347 0.1179 15818TIP3 H1 4028 10.708 5.455 1.329 0.2595 0.1224 0.5565 15818TIP3 H2 4029 10.714 5.472 1.179 -0.6335 -2.9304 0.1158 15819TIP3 OH2 4030 7.210 3.606 9.034 -0.4093 -0.2569 -0.2841 15819TIP3 H1 4031 7.150 3.655 8.977 -0.0114 -1.3221 -1.6968 15819TIP3 H2 4032 7.170 3.519 9.042 0.7477 -0.8836 -0.9929 15820TIP3 OH2 4033 11.810 4.475 2.646 0.0944 0.1456 0.6175 15820TIP3 H1 4034 11.720 4.504 2.634 -0.0152 -0.9812 -1.9621 15820TIP3 H2 4035 11.803 4.382 2.666 0.6624 -0.2589 -0.9058 15821TIP3 OH2 4036 7.637 3.553 0.259 0.3733 -0.2927 -0.0083 15821TIP3 H1 4037 7.602 3.477 0.304 1.7596 -1.0899 -0.2307 15821TIP3 H2 4038 7.600 3.548 0.171 0.3779 -0.6325 0.0103 15822TIP3 OH2 4039 4.389 0.119 8.799 -0.0782 -0.6897 0.2932 15822TIP3 H1 4040 4.362 0.210 8.789 0.2947 -0.4136 1.6478 15822TIP3 H2 4041 4.368 0.097 8.890 -0.7605 -2.1695 -0.1877 15823TIP3 OH2 4042 5.288 2.227 8.760 0.0851 -0.1647 -0.3319 15823TIP3 H1 4043 5.229 2.153 8.776 1.9386 -1.4742 1.0068 15823TIP3 H2 4044 5.279 2.282 8.838 1.0804 -0.7517 0.2287 15824TIP3 OH2 4045 1.145 2.035 9.729 0.0587 -0.0333 0.1456 15824TIP3 H1 4046 1.240 2.043 9.738 -0.0488 -0.2035 1.8914 15824TIP3 H2 4047 1.122 1.960 9.785 -1.4118 1.9437 2.4309 15825TIP3 OH2 4048 0.129 3.248 2.312 -0.7311 -0.2050 -0.3263 15825TIP3 H1 4049 0.212 3.205 2.333 -0.7252 0.3457 0.8398 15825TIP3 H2 4050 0.090 3.194 2.244 -0.8293 -2.2112 1.2417 15826TIP3 OH2 4051 8.241 2.830 11.745 -0.5115 0.2117 0.2881 15826TIP3 H1 4052 8.222 2.826 11.839 3.4475 0.4703 1.3002 15826TIP3 H2 4053 8.211 2.746 11.711 -0.7240 -0.4947 2.1083 15827TIP3 OH2 4054 7.730 11.358 9.496 0.1751 0.6098 0.1555 15827TIP3 H1 4055 7.737 11.280 9.552 0.1033 0.3792 -0.1530 15827TIP3 H2 4056 7.637 11.368 9.480 0.2536 0.0610 -0.7603 15828TIP3 OH2 4057 9.626 6.084 10.720 -0.5233 -0.4740 -0.0209 15828TIP3 H1 4058 9.556 6.041 10.671 -0.9981 -0.1848 0.3942 15828TIP3 H2 4059 9.617 6.177 10.698 -0.0591 -0.4752 -0.2250 15829TIP3 OH2 4060 7.967 4.843 11.038 0.1781 0.6715 0.4240 15829TIP3 H1 4061 7.986 4.759 10.997 0.2016 0.4292 0.9285 15829TIP3 H2 4062 7.914 4.889 10.974 -0.7363 -0.1431 0.5776 15830TIP3 OH2 4063 1.419 5.031 3.505 -0.0740 0.5870 0.6046 15830TIP3 H1 4064 1.395 5.108 3.454 0.5740 -0.0783 -0.7651 15830TIP3 H2 4065 1.387 4.957 3.453 2.8086 -0.2289 -0.2120 15831TIP3 OH2 4066 4.111 9.828 0.779 -0.0410 0.0225 0.6481 15831TIP3 H1 4067 4.028 9.860 0.812 0.1323 1.1479 0.0308 15831TIP3 H2 4068 4.158 9.797 0.856 -0.1283 1.4844 1.2990 15832TIP3 OH2 4069 2.943 11.045 0.843 -0.6923 0.0938 0.0886 15832TIP3 H1 4070 2.860 10.997 0.840 -0.5570 -0.5437 3.0526 15832TIP3 H2 4071 3.005 10.989 0.797 -1.6504 0.0498 -1.2051 15833TIP3 OH2 4072 6.795 4.716 4.555 0.0981 -0.6077 0.3902 15833TIP3 H1 4073 6.839 4.780 4.610 -0.4227 -1.5734 1.9925 15833TIP3 H2 4074 6.724 4.682 4.609 0.1115 -2.2518 -0.5454 15834TIP3 OH2 4075 7.309 3.314 11.014 0.0186 -0.6923 -0.2967 15834TIP3 H1 4076 7.241 3.295 11.078 1.9603 -0.9196 1.8253 15834TIP3 H2 4077 7.363 3.235 11.012 1.8695 0.4797 0.3490 15835TIP3 OH2 4078 5.673 4.944 11.157 0.1803 0.2161 -0.0478 15835TIP3 H1 4079 5.625 4.999 11.096 1.7941 0.1999 -1.3852 15835TIP3 H2 4080 5.639 4.856 11.141 -1.5944 0.5772 1.3114 15836TIP3 OH2 4081 5.262 1.112 0.777 -0.4635 0.0219 0.3617 15836TIP3 H1 4082 5.334 1.064 0.817 0.6106 0.9650 -0.3727 15836TIP3 H2 4083 5.185 1.057 0.792 0.2471 -0.6097 1.8963 15837TIP3 OH2 4084 10.406 8.184 8.776 -0.5798 0.1032 0.2151 15837TIP3 H1 4085 10.323 8.207 8.733 0.3701 -1.1358 -2.4866 15837TIP3 H2 4086 10.386 8.103 8.823 -0.7924 -0.5632 -0.9762 15838TIP3 OH2 4087 4.227 2.838 3.356 0.8634 0.5488 0.3427 15838TIP3 H1 4088 4.272 2.920 3.337 -1.1698 1.8177 0.6814 15838TIP3 H2 4089 4.135 2.858 3.342 0.3843 -2.0166 -0.6073 15839TIP3 OH2 4090 6.077 0.245 2.889 -0.3114 0.2732 0.2135 15839TIP3 H1 4091 6.099 0.158 2.855 -2.5099 -1.1625 2.1465 15839TIP3 H2 4092 6.161 0.282 2.915 0.7425 -1.0191 -1.1236 15840TIP3 OH2 4093 10.131 5.180 12.016 -0.2616 0.2820 -0.3675 15840TIP3 H1 4094 10.113 5.094 11.976 1.6952 -0.2534 -0.2168 15840TIP3 H2 4095 10.140 5.239 11.941 1.0996 -0.2441 -0.6592 15841TIP3 OH2 4096 8.125 10.167 12.118 -0.5558 0.0503 0.2183 15841TIP3 H1 4097 8.186 10.094 12.118 0.0940 0.5588 1.3189 15841TIP3 H2 4098 8.178 10.243 12.093 -1.4199 0.0279 -1.8634 15842TIP3 OH2 4099 8.527 10.042 2.357 0.2098 -0.6319 0.2499 15842TIP3 H1 4100 8.480 10.123 2.337 -0.1384 -1.2768 -1.7310 15842TIP3 H2 4101 8.527 10.038 2.453 1.0760 2.1730 0.4550 15843TIP3 OH2 4102 2.111 8.947 2.533 0.7506 -0.5640 -0.1356 15843TIP3 H1 4103 2.180 8.948 2.467 0.6969 -0.6783 -0.1943 15843TIP3 H2 4104 2.119 9.031 2.578 -0.7119 0.5447 -1.8280 15844TIP3 OH2 4105 1.224 7.407 0.795 0.5961 -0.2333 -0.4031 15844TIP3 H1 4106 1.259 7.324 0.828 0.8908 -0.3954 -1.1154 15844TIP3 H2 4107 1.138 7.414 0.836 -0.0275 -1.5908 -1.3889 15845TIP3 OH2 4108 6.062 5.066 11.360 0.0592 -0.2482 0.0098 15845TIP3 H1 4109 6.019 5.028 11.437 1.8151 -1.8470 0.2832 15845TIP3 H2 4110 5.991 5.100 11.307 -1.2115 1.1420 2.4421 15846TIP3 OH2 4111 5.090 11.391 0.382 -0.2056 -0.3450 0.1883 15846TIP3 H1 4112 5.012 11.409 0.435 -0.1732 -1.9713 0.8398 15846TIP3 H2 4113 5.121 11.478 0.354 0.9225 0.8617 4.4635 15847TIP3 OH2 4114 4.939 2.436 11.740 0.0449 0.0033 -0.0876 15847TIP3 H1 4115 4.929 2.445 11.835 0.0561 2.5566 -0.2614 15847TIP3 H2 4116 4.850 2.421 11.708 -0.1143 0.2385 0.2367 15848TIP3 OH2 4117 1.067 11.202 8.184 0.3187 -0.2001 1.1924 15848TIP3 H1 4118 1.148 11.208 8.132 0.0089 -0.2830 0.6910 15848TIP3 H2 4119 1.035 11.113 8.166 0.7318 -0.5937 2.3204 15849TIP3 OH2 4120 5.901 10.830 1.905 -0.3863 -0.0068 0.6826 15849TIP3 H1 4121 5.914 10.903 1.844 -1.4493 -0.9330 -0.7184 15849TIP3 H2 4122 5.969 10.841 1.971 0.4378 1.3764 -0.3517 15850TIP3 OH2 4123 10.705 0.476 11.187 -0.5581 0.2223 0.0062 15850TIP3 H1 4124 10.674 0.420 11.258 -1.1183 1.6069 0.8861 15850TIP3 H2 4125 10.800 0.479 11.198 0.0297 -3.5413 -2.3323 15851TIP3 OH2 4126 2.312 5.883 1.573 0.3032 0.1156 -0.0679 15851TIP3 H1 4127 2.351 5.891 1.486 -1.0088 -2.0987 -0.9659 15851TIP3 H2 4128 2.220 5.904 1.560 0.2406 0.5202 0.9648 15852TIP3 OH2 4129 3.584 11.273 10.954 -0.1232 -0.1035 -0.2236 15852TIP3 H1 4130 3.606 11.244 10.866 2.6396 -1.2292 0.7066 15852TIP3 H2 4131 3.606 11.366 10.954 2.2776 -0.5872 -0.1678 15853TIP3 OH2 4132 5.343 9.581 0.519 0.6185 -0.2406 -0.2312 15853TIP3 H1 4133 5.426 9.588 0.471 0.5064 -2.2182 -0.8192 15853TIP3 H2 4134 5.327 9.487 0.525 -0.5332 0.0244 1.7463 15854TIP3 OH2 4135 2.152 2.104 3.456 -0.2064 0.2925 0.4608 15854TIP3 H1 4136 2.160 2.185 3.505 1.1146 0.1752 0.4829 15854TIP3 H2 4137 2.096 2.048 3.510 -1.5492 1.3435 0.1984 15855TIP3 OH2 4138 0.236 10.888 8.814 0.0211 -0.2637 -0.0717 15855TIP3 H1 4139 0.326 10.859 8.800 -0.1081 -0.8121 0.2163 15855TIP3 H2 4140 0.245 10.981 8.839 0.4338 -0.0643 -0.9249 15856TIP3 OH2 4141 7.596 0.753 0.948 0.1427 -0.0956 0.2310 15856TIP3 H1 4142 7.614 0.711 1.032 1.5310 0.4723 0.2444 15856TIP3 H2 4143 7.661 0.717 0.888 -1.7728 -1.6340 -1.0371 15857TIP3 OH2 4144 11.504 0.825 2.312 0.0157 -0.1588 -0.3646 15857TIP3 H1 4145 11.468 0.806 2.225 0.2877 1.4232 -0.8649 15857TIP3 H2 4146 11.599 0.830 2.298 0.0939 -0.2932 0.1106 15858TIP3 OH2 4147 8.529 6.813 9.660 0.2344 0.2359 -0.1367 15858TIP3 H1 4148 8.544 6.904 9.686 0.9549 0.1505 -0.2320 15858TIP3 H2 4149 8.578 6.762 9.725 1.5738 -0.0042 -1.2812 15859TIP3 OH2 4150 10.254 1.987 3.013 0.7371 0.7925 0.1222 15859TIP3 H1 4151 10.280 1.935 2.937 1.4640 2.4031 -0.7666 15859TIP3 H2 4152 10.176 2.034 2.985 -0.2211 -0.1432 1.0971 15860TIP3 OH2 4153 5.767 10.169 9.433 -0.2087 -0.4523 -0.3793 15860TIP3 H1 4154 5.817 10.242 9.395 -2.7664 0.8072 -1.5730 15860TIP3 H2 4155 5.791 10.171 9.526 -0.6266 2.3655 -0.2300 15861TIP3 OH2 4156 9.909 3.819 10.455 0.1890 0.5735 -0.0897 15861TIP3 H1 4157 9.868 3.828 10.368 -0.2406 0.1768 0.0641 15861TIP3 H2 4158 9.996 3.783 10.437 -0.3843 -0.7877 -0.2854 15862TIP3 OH2 4159 8.722 0.816 11.537 0.5168 -0.0249 0.0740 15862TIP3 H1 4160 8.779 0.876 11.585 1.1071 -1.1236 0.7864 15862TIP3 H2 4161 8.752 0.729 11.562 -1.3519 -0.6547 0.3207 15863TIP3 OH2 4162 9.696 5.465 1.987 0.1023 0.0783 0.3716 15863TIP3 H1 4163 9.770 5.522 2.010 -0.4397 0.6534 0.7157 15863TIP3 H2 4164 9.673 5.491 1.897 -0.9351 1.2876 0.9626 15864TIP3 OH2 4165 1.477 5.343 9.693 -0.0060 -0.6535 -0.2748 15864TIP3 H1 4166 1.521 5.380 9.770 1.2331 3.7164 -2.7010 15864TIP3 H2 4167 1.542 5.284 9.655 0.6671 -0.3433 0.3625 15865TIP3 OH2 4168 8.429 2.882 4.108 -0.1153 0.2645 -0.2726 15865TIP3 H1 4169 8.354 2.822 4.116 0.0372 -0.0844 -1.3243 15865TIP3 H2 4170 8.459 2.894 4.198 -1.4707 0.4620 0.1865 15866TIP3 OH2 4171 8.894 6.635 9.596 0.0568 0.1187 0.2284 15866TIP3 H1 4172 8.899 6.550 9.640 0.0984 0.3119 0.5966 15866TIP3 H2 4173 8.862 6.614 9.508 -0.2094 -0.2474 0.4084 15867TIP3 OH2 4174 3.231 9.954 9.499 -0.6410 -0.7598 0.4404 15867TIP3 H1 4175 3.326 9.953 9.513 -0.6732 -0.1622 0.7191 15867TIP3 H2 4176 3.194 9.931 9.584 -0.7409 -1.9037 0.1131 15868TIP3 OH2 4177 4.284 7.216 10.265 0.0227 0.3899 -0.0861 15868TIP3 H1 4178 4.268 7.136 10.315 -2.0140 0.3664 -0.7065 15868TIP3 H2 4179 4.258 7.287 10.323 0.8476 0.5584 0.0877 15869TIP3 OH2 4180 3.968 8.217 10.915 -0.2355 -0.0477 -0.2810 15869TIP3 H1 4181 3.882 8.238 10.951 -0.1609 -0.7935 0.3418 15869TIP3 H2 4182 3.950 8.156 10.844 -0.3206 0.8418 -1.0412 15870TIP3 OH2 4183 3.326 8.451 1.162 0.4346 -0.5906 0.0167 15870TIP3 H1 4184 3.293 8.365 1.138 -3.2924 0.7398 -0.1924 15870TIP3 H2 4185 3.298 8.463 1.253 -1.5451 1.3618 -0.7702 15871TIP3 OH2 4186 9.112 3.406 12.399 0.2411 0.6142 -0.3730 15871TIP3 H1 4187 9.034 3.357 12.374 0.9791 -0.4364 -0.6749 15871TIP3 H2 4188 9.185 3.351 12.371 1.0984 1.8169 -0.5645 15872TIP3 OH2 4189 7.814 3.287 2.548 0.0627 0.3120 -0.0140 15872TIP3 H1 4190 7.808 3.379 2.521 1.5285 0.3655 -0.2823 15872TIP3 H2 4191 7.783 3.238 2.473 0.6227 0.5668 -0.4240 15873TIP3 OH2 4192 6.455 0.437 0.677 0.0275 -0.1180 -0.1334 15873TIP3 H1 4193 6.451 0.342 0.664 -2.1344 -0.2156 0.8451 15873TIP3 H2 4194 6.366 0.462 0.701 0.4774 2.2250 -0.6408 15874TIP3 OH2 4195 11.190 1.968 3.920 0.1528 0.1305 0.0410 15874TIP3 H1 4196 11.142 2.018 3.855 2.9147 2.5932 -0.3334 15874TIP3 H2 4197 11.134 1.892 3.939 -1.2359 -0.2289 -4.3945 15875TIP3 OH2 4198 7.890 0.091 9.991 0.0858 0.2753 0.6091 15875TIP3 H1 4199 7.888 -0.003 9.973 -2.8740 0.1051 1.3318 15875TIP3 H2 4200 7.879 0.098 10.086 3.6397 1.3923 1.0811 15876TIP3 OH2 4201 8.330 4.504 9.824 0.3680 -0.4339 0.0922 15876TIP3 H1 4202 8.313 4.574 9.762 -1.0883 -0.8002 0.0470 15876TIP3 H2 4203 8.423 4.482 9.811 0.2502 -0.1006 -1.5279 15877TIP3 OH2 4204 1.862 9.601 2.827 0.2456 -0.2849 0.3192 15877TIP3 H1 4205 1.821 9.665 2.884 -0.9415 -0.0004 -0.7849 15877TIP3 H2 4206 1.810 9.522 2.838 1.6880 -1.1019 1.6578 15878TIP3 OH2 4207 1.700 2.213 10.090 -0.0365 0.4263 0.5852 15878TIP3 H1 4208 1.640 2.191 10.162 -0.7259 -1.8245 -0.6084 15878TIP3 H2 4209 1.722 2.129 10.050 4.5088 1.0089 1.3207 15879TIP3 OH2 4210 3.924 9.932 2.178 -0.3279 0.0316 -0.4235 15879TIP3 H1 4211 3.997 9.880 2.210 -0.2094 -0.4311 -1.4145 15879TIP3 H2 4212 3.962 10.017 2.156 -0.6037 0.7585 1.6357 15880TIP3 OH2 4213 4.488 4.788 3.595 0.0331 0.1313 -0.5838 15880TIP3 H1 4214 4.449 4.750 3.674 0.3589 -1.9908 -1.3622 15880TIP3 H2 4215 4.428 4.858 3.569 -1.0334 -0.3423 0.5298 15881TIP3 OH2 4216 3.459 10.207 4.441 -0.0894 -0.2928 0.1362 15881TIP3 H1 4217 3.394 10.137 4.430 -0.4310 0.2026 -1.2725 15881TIP3 H2 4218 3.542 10.166 4.416 -0.2412 -0.3001 -0.3775 15882TIP3 OH2 4219 10.770 8.530 0.614 -0.5226 0.0030 0.2627 15882TIP3 H1 4220 10.698 8.511 0.554 1.0685 -0.9333 -1.4378 15882TIP3 H2 4221 10.781 8.449 0.664 -1.6119 0.6639 1.6676 15883TIP3 OH2 4222 4.302 10.214 4.955 -0.3391 0.2143 0.3048 15883TIP3 H1 4223 4.339 10.272 5.021 0.3865 0.3797 -0.2323 15883TIP3 H2 4224 4.216 10.190 4.989 -0.3529 1.0334 0.8635 15884TIP3 OH2 4225 7.018 7.129 0.137 0.1682 -0.4053 0.3969 15884TIP3 H1 4226 6.968 7.095 0.212 0.4954 -0.3839 0.6265 15884TIP3 H2 4227 6.966 7.104 0.061 -0.7651 0.5927 0.6819 15885TIP3 OH2 4228 7.372 2.212 3.101 -0.3012 -0.2423 0.2834 15885TIP3 H1 4229 7.331 2.260 3.173 0.0844 0.1208 0.2632 15885TIP3 H2 4230 7.306 2.147 3.076 -2.1417 2.1584 -1.6531 15886TIP3 OH2 4231 7.225 3.649 8.501 0.4775 -0.1057 -0.1358 15886TIP3 H1 4232 7.151 3.702 8.529 0.7652 0.8626 -1.1476 15886TIP3 H2 4233 7.251 3.685 8.416 0.8702 -1.6914 -0.7330 15887TIP3 OH2 4234 10.865 10.952 10.959 -0.3904 -0.1130 -0.2298 15887TIP3 H1 4235 10.770 10.963 10.952 -0.3159 0.0817 -1.0989 15887TIP3 H2 4236 10.882 10.866 10.920 -0.0656 0.4993 -1.5071 15888TIP3 OH2 4237 0.451 8.978 4.642 0.2983 -0.1836 -0.4898 15888TIP3 H1 4238 0.495 9.049 4.687 1.4294 -0.3224 -1.3330 15888TIP3 H2 4239 0.460 8.903 4.701 -0.0516 0.1268 -0.0351 15889TIP3 OH2 4240 1.451 5.017 0.256 -0.2796 -0.6071 0.0784 15889TIP3 H1 4241 1.360 5.014 0.226 0.2017 -0.7521 -1.4575 15889TIP3 H2 4242 1.452 5.088 0.321 -1.1737 0.5578 -1.1090 15890TIP3 OH2 4243 2.219 8.147 2.291 -0.1757 0.4365 0.0422 15890TIP3 H1 4244 2.166 8.186 2.220 1.7666 0.2823 -1.5720 15890TIP3 H2 4245 2.290 8.210 2.305 -0.7124 0.6559 2.2109 15891TIP3 OH2 4246 0.512 7.595 11.025 0.5568 -0.3440 -0.5429 15891TIP3 H1 4247 0.486 7.504 11.006 2.2894 -0.9752 -0.1216 15891TIP3 H2 4248 0.607 7.595 11.013 0.4424 1.8371 -2.1010 15892TIP3 OH2 4249 7.593 7.123 9.092 -0.0248 0.6075 -0.0373 15892TIP3 H1 4250 7.681 7.094 9.116 -0.3456 0.2260 0.6862 15892TIP3 H2 4251 7.580 7.087 9.004 -0.5161 -1.7582 0.9239 15893TIP3 OH2 4252 2.983 3.355 0.238 -0.2853 0.2755 0.3669 15893TIP3 H1 4253 3.002 3.436 0.287 -1.5963 1.4396 -0.9872 15893TIP3 H2 4254 3.056 3.348 0.176 0.3685 -0.1746 1.1531 15894TIP3 OH2 4255 9.079 3.068 9.910 -0.5339 -0.4016 0.0559 15894TIP3 H1 4256 9.161 3.024 9.885 1.4003 2.6185 0.5752 15894TIP3 H2 4257 9.066 3.043 10.002 0.6961 0.2941 0.4387 15895TIP3 OH2 4258 4.795 8.220 4.230 0.1498 0.5160 -0.5080 15895TIP3 H1 4259 4.745 8.139 4.231 -1.3124 1.3744 0.9789 15895TIP3 H2 4260 4.859 8.208 4.160 -1.8182 -0.8149 -2.1711 15896TIP3 OH2 4261 6.473 1.628 12.712 0.1140 0.3081 -0.4326 15896TIP3 H1 4262 6.405 1.582 12.763 -0.3603 -0.2267 -1.5119 15896TIP3 H2 4263 6.528 1.669 12.778 -1.4098 0.9778 0.4813 15897TIP3 OH2 4264 0.947 8.619 8.441 0.0230 0.0290 -0.1315 15897TIP3 H1 4265 0.861 8.659 8.433 -0.5807 -0.8792 1.3530 15897TIP3 H2 4266 0.963 8.577 8.357 -1.4758 -0.7020 -0.0752 15898TIP3 OH2 4267 3.621 4.501 10.005 -0.0674 -0.1199 -0.4441 15898TIP3 H1 4268 3.641 4.519 9.914 0.0450 1.3807 -0.1437 15898TIP3 H2 4269 3.655 4.577 10.053 -0.2011 -0.8380 0.8309 15899TIP3 OH2 4270 1.239 8.231 8.669 0.2531 -0.0607 0.0359 15899TIP3 H1 4271 1.166 8.266 8.620 -1.4685 -0.3959 2.1872 15899TIP3 H2 4272 1.271 8.158 8.616 -1.0531 0.0053 -0.8858 15900TIP3 OH2 4273 3.115 3.872 10.574 0.2179 -0.1326 -0.0157 15900TIP3 H1 4274 3.143 3.942 10.514 0.6482 0.7951 1.2394 15900TIP3 H2 4275 3.080 3.918 10.650 -1.6041 -1.2827 -0.0856 15901TIP3 OH2 4276 2.128 9.360 9.574 0.4398 -0.7222 -0.1449 15901TIP3 H1 4277 2.082 9.352 9.658 0.3444 0.2937 -0.0868 15901TIP3 H2 4278 2.213 9.319 9.590 0.7151 0.1311 0.6949 15902TIP3 OH2 4279 7.718 9.239 10.717 0.6328 0.2237 -0.0461 15902TIP3 H1 4280 7.637 9.200 10.751 -0.9082 0.7386 -2.7616 15902TIP3 H2 4281 7.694 9.328 10.693 2.2730 0.6925 -0.0706 15903TIP3 OH2 4282 1.724 2.137 3.285 -0.4706 -0.0854 -0.3414 15903TIP3 H1 4283 1.715 2.216 3.339 -0.8580 1.5520 -2.6469 15903TIP3 H2 4284 1.817 2.134 3.262 -0.7799 0.8595 -1.8266 15904TIP3 OH2 4285 7.058 6.881 11.508 0.0857 -0.1173 -0.4633 15904TIP3 H1 4286 7.112 6.870 11.429 -0.6423 -1.3954 -0.8173 15904TIP3 H2 4287 7.043 6.792 11.539 -1.0540 0.2668 0.1534 15905TIP3 OH2 4288 6.577 8.171 10.194 0.1885 -0.9633 -0.0859 15905TIP3 H1 4289 6.567 8.094 10.138 1.0304 -1.1987 0.0734 15905TIP3 H2 4290 6.663 8.206 10.172 0.0316 -0.3730 0.2195 15906TIP3 OH2 4291 9.765 1.228 1.795 -0.0092 0.0346 -0.2490 15906TIP3 H1 4292 9.777 1.277 1.876 -0.1095 -1.0594 0.4557 15906TIP3 H2 4293 9.832 1.262 1.736 0.5864 0.3155 0.5638 15907TIP3 OH2 4294 8.683 8.444 1.652 -0.5433 0.0276 -0.7958 15907TIP3 H1 4295 8.654 8.468 1.565 -1.3429 0.2506 -0.4776 15907TIP3 H2 4296 8.777 8.465 1.654 -0.4501 -0.2851 -1.6957 15908TIP3 OH2 4297 4.394 7.842 8.634 0.1357 -0.1220 -0.0788 15908TIP3 H1 4298 4.317 7.895 8.614 -0.5213 -1.1548 -0.3654 15908TIP3 H2 4299 4.466 7.884 8.587 -0.7214 -0.5182 -1.8040 15909TIP3 OH2 4300 5.857 9.704 12.566 -0.0935 -0.1460 -0.0410 15909TIP3 H1 4301 5.909 9.645 12.621 -0.7196 -1.4662 -0.8130 15909TIP3 H2 4302 5.782 9.650 12.538 0.0353 0.5835 -1.8930 15910TIP3 OH2 4303 8.472 9.561 11.294 0.2306 0.0187 -0.0722 15910TIP3 H1 4304 8.451 9.643 11.338 1.2919 -0.6408 1.7837 15910TIP3 H2 4305 8.444 9.492 11.355 -1.0944 -1.0496 -1.7933 15911TIP3 OH2 4306 4.972 11.104 11.400 -0.2412 -0.7423 0.0930 15911TIP3 H1 4307 5.043 11.048 11.433 -1.8691 -3.5500 -0.8873 15911TIP3 H2 4308 4.913 11.114 11.475 -0.4076 -1.0994 0.0080 15912TIP3 OH2 4309 1.427 4.533 1.360 -0.1582 -0.1982 -0.2928 15912TIP3 H1 4310 1.487 4.599 1.327 0.5320 -0.6027 0.1092 15912TIP3 H2 4311 1.476 4.451 1.353 -1.0575 -0.6935 -0.9327 15913TIP3 OH2 4312 6.210 4.254 8.480 0.0590 0.8382 -0.0958 15913TIP3 H1 4313 6.144 4.305 8.527 0.5943 2.4872 -1.0204 15913TIP3 H2 4314 6.259 4.320 8.430 2.6497 -0.2695 0.8194 15914TIP3 OH2 4315 7.850 1.348 10.921 0.2060 0.1435 0.7854 15914TIP3 H1 4316 7.789 1.411 10.958 -0.8086 1.6127 -3.0018 15914TIP3 H2 4317 7.936 1.390 10.928 0.2020 -0.0046 2.0804 15915TIP3 OH2 4318 3.005 1.821 2.656 -0.2057 -0.2986 0.3656 15915TIP3 H1 4319 3.042 1.829 2.744 -0.9565 -1.2699 0.7805 15915TIP3 H2 4320 2.911 1.833 2.667 -0.3510 -0.7691 -0.2462 15916TIP3 OH2 4321 4.863 1.797 4.030 -0.1764 0.3448 0.2651 15916TIP3 H1 4322 4.858 1.881 4.075 0.6873 0.5288 0.0290 15916TIP3 H2 4323 4.951 1.765 4.047 -0.7040 -0.8265 0.8871 15917TIP3 OH2 4324 5.003 9.458 2.318 0.9268 0.3429 1.0649 15917TIP3 H1 4325 4.993 9.376 2.269 0.5467 1.6718 -1.2447 15917TIP3 H2 4326 5.000 9.432 2.410 -2.4681 -1.8976 0.4842 15918TIP3 OH2 4327 3.582 3.459 0.732 -0.1977 -0.6583 -0.4431 15918TIP3 H1 4328 3.555 3.418 0.814 2.1841 -1.0882 0.2139 15918TIP3 H2 4329 3.539 3.545 0.732 0.9936 0.0298 2.0935 15919TIP3 OH2 4330 7.801 11.767 0.983 0.0213 0.3848 -0.2144 15919TIP3 H1 4331 7.716 11.743 1.020 -0.6030 -0.5812 -2.1088 15919TIP3 H2 4332 7.865 11.737 1.048 -1.0504 1.1160 1.2355 15920TIP3 OH2 4333 0.436 1.617 0.870 0.5342 -0.4389 -0.0065 15920TIP3 H1 4334 0.437 1.629 0.965 0.9370 2.3183 -0.2779 15920TIP3 H2 4335 0.365 1.555 0.854 -1.4014 1.1440 1.9417 15921TIP3 OH2 4336 0.447 1.645 12.708 -0.2964 0.1655 0.6132 15921TIP3 H1 4337 0.419 1.736 12.723 -0.2640 -0.0329 2.0614 15921TIP3 H2 4338 0.376 1.606 12.658 0.3331 1.3458 -1.3028 15922TIP3 OH2 4339 0.794 0.638 12.011 -0.0276 0.2005 0.3648 15922TIP3 H1 4340 0.864 0.698 11.985 -1.2362 1.3616 -0.3150 15922TIP3 H2 4341 0.840 0.567 12.057 1.6812 0.4555 -0.8399 15923TIP3 OH2 4342 8.494 4.820 10.328 0.3921 -0.1231 -0.2373 15923TIP3 H1 4343 8.479 4.907 10.291 -1.7204 -0.5891 -0.5759 15923TIP3 H2 4344 8.531 4.769 10.256 2.8170 0.7492 0.2918 15924TIP3 OH2 4345 11.607 7.263 2.572 -0.3292 0.1605 0.3389 15924TIP3 H1 4346 11.563 7.344 2.597 -0.4120 -0.0636 0.9312 15924TIP3 H2 4347 11.626 7.274 2.478 -0.6572 0.7114 0.3328 15925TIP3 OH2 4348 2.356 9.631 0.949 -0.8020 0.1130 0.0126 15925TIP3 H1 4349 2.348 9.719 0.985 0.9495 0.5759 -0.6187 15925TIP3 H2 4350 2.385 9.645 0.859 0.9111 -1.1077 0.3307 15926TIP3 OH2 4351 2.726 4.661 12.127 -0.0039 0.3045 -0.0313 15926TIP3 H1 4352 2.758 4.615 12.050 -0.8811 0.2058 -0.3476 15926TIP3 H2 4353 2.642 4.697 12.100 0.0062 0.8778 0.6625 15927TIP3 OH2 4354 11.603 9.921 13.190 -0.3178 0.1731 -0.4721 15927TIP3 H1 4355 11.512 9.911 13.162 0.1577 -0.5072 -1.8407 15927TIP3 H2 4356 11.642 9.835 13.174 0.7369 0.6534 -0.5243 15928TIP3 OH2 4357 5.128 1.750 11.595 0.1406 -0.0386 -0.2649 15928TIP3 H1 4358 5.102 1.842 11.583 -0.8002 -0.1224 1.0225 15928TIP3 H2 4359 5.221 1.749 11.574 -0.3880 0.6275 -3.1892 15929TIP3 OH2 4360 3.197 2.182 0.173 -0.6415 0.3475 -0.1215 15929TIP3 H1 4361 3.166 2.106 0.125 0.1851 0.2521 -0.5177 15929TIP3 H2 4362 3.256 2.227 0.112 0.5890 0.1086 0.8513 15930TIP3 OH2 4363 3.457 6.868 12.714 0.0520 -0.1702 1.0596 15930TIP3 H1 4364 3.540 6.842 12.674 -0.1543 -0.3931 0.7772 15930TIP3 H2 4365 3.451 6.814 12.793 -1.0429 -2.0558 -0.2380 15931TIP3 OH2 4366 1.892 1.562 11.834 0.0059 -0.5808 0.3849 15931TIP3 H1 4367 1.913 1.473 11.864 0.8046 0.0593 1.8081 15931TIP3 H2 4368 1.973 1.611 11.848 -0.4287 0.3805 -0.3924 15932TIP3 OH2 4369 0.859 6.413 12.523 -0.4275 0.4017 0.0380 15932TIP3 H1 4370 0.950 6.387 12.529 -0.5147 0.4117 1.8803 15932TIP3 H2 4371 0.853 6.463 12.442 0.5981 -1.8346 -1.5009 15933TIP3 OH2 4372 1.641 1.376 3.882 0.4365 -0.0009 0.1165 15933TIP3 H1 4373 1.634 1.451 3.941 -0.0477 -1.7429 2.3582 15933TIP3 H2 4374 1.731 1.380 3.850 0.2966 1.7531 -0.1870 15934TIP3 OH2 4375 8.100 7.938 8.983 0.2628 0.1572 0.1965 15934TIP3 H1 4376 8.064 7.991 9.054 -0.3481 -0.0649 0.0564 15934TIP3 H2 4377 8.025 7.914 8.930 0.7717 0.7443 -0.8272 15935TIP3 OH2 4378 4.363 1.890 8.302 0.1322 -0.0589 0.0384 15935TIP3 H1 4379 4.333 1.912 8.214 -0.5133 -0.5941 0.1162 15935TIP3 H2 4380 4.283 1.872 8.351 0.3384 2.0890 1.2835 15936TIP3 OH2 4381 4.422 9.844 9.568 0.3670 0.2286 0.0706 15936TIP3 H1 4382 4.485 9.870 9.500 -0.8447 1.7548 -0.5271 15936TIP3 H2 4383 4.476 9.800 9.634 1.7220 -0.4909 -1.4218 15937TIP3 OH2 4384 1.339 6.190 13.086 0.1697 0.1422 0.3498 15937TIP3 H1 4385 1.432 6.174 13.101 0.2592 1.4206 1.2778 15937TIP3 H2 4386 1.311 6.118 13.030 1.6781 -0.3503 0.1970 15938TIP3 OH2 4387 9.161 10.130 1.507 0.5316 -0.6893 0.6942 15938TIP3 H1 4388 9.200 10.083 1.433 1.2631 -1.6579 1.6499 15938TIP3 H2 4389 9.068 10.132 1.487 0.8712 0.4101 -0.9615 15939TIP3 OH2 4390 10.468 5.792 12.620 0.2730 0.0924 -0.1655 15939TIP3 H1 4391 10.426 5.838 12.547 -2.2057 -0.9559 0.4951 15939TIP3 H2 4392 10.403 5.794 12.690 -0.0933 -4.4084 -0.0853 15940TIP3 OH2 4393 1.376 2.967 10.115 0.1470 -0.2639 -0.0153 15940TIP3 H1 4394 1.378 3.059 10.087 3.0130 -0.1688 0.1281 15940TIP3 H2 4395 1.453 2.958 10.172 -1.3690 -2.2290 1.9152 15941TIP3 OH2 4396 6.535 8.402 11.486 -0.1552 0.5915 0.8017 15941TIP3 H1 4397 6.626 8.375 11.497 -0.6443 -1.3374 0.6207 15941TIP3 H2 4398 6.532 8.492 11.517 1.9670 0.9761 0.0378 15942TIP3 OH2 4399 4.624 8.819 1.482 -0.5131 0.0300 0.0403 15942TIP3 H1 4400 4.550 8.802 1.541 -1.0288 -1.8303 -1.0466 15942TIP3 H2 4401 4.660 8.732 1.464 -0.7783 0.4320 -2.8742 15943TIP3 OH2 4402 2.258 2.568 10.362 -0.5336 -0.0352 -0.2463 15943TIP3 H1 4403 2.200 2.525 10.424 1.1137 -1.1891 0.5497 15943TIP3 H2 4404 2.211 2.563 10.278 -1.5569 -0.9560 0.3549 15944TIP3 OH2 4405 9.665 6.673 9.846 -0.5629 0.4037 0.5993 15944TIP3 H1 4406 9.654 6.707 9.757 -2.2447 -3.1579 -0.7720 15944TIP3 H2 4407 9.757 6.688 9.867 0.0754 0.6968 -2.0688 15945TIP3 OH2 4408 4.168 10.499 9.859 0.1396 0.0030 0.1585 15945TIP3 H1 4409 4.122 10.496 9.943 -1.0642 1.2252 -0.4170 15945TIP3 H2 4410 4.231 10.427 9.863 -1.1937 -1.1578 1.3674 15946TIP3 OH2 4411 0.240 7.428 3.390 -0.8255 -0.2852 -0.2800 15946TIP3 H1 4412 0.145 7.429 3.394 -0.8487 -0.3653 -0.6892 15946TIP3 H2 4413 0.260 7.435 3.296 -0.4453 -0.9863 -0.2596 15947TIP3 OH2 4414 4.180 9.273 2.928 0.0384 0.0253 0.1840 15947TIP3 H1 4415 4.104 9.259 2.984 0.5799 1.9201 1.4962 15947TIP3 H2 4416 4.214 9.185 2.911 -1.8449 -0.8014 0.3459 15948TIP3 OH2 4417 10.926 11.033 2.075 0.1021 0.1893 -0.2236 15948TIP3 H1 4418 10.970 11.038 1.990 -0.6649 -1.4199 -0.7602 15948TIP3 H2 4419 10.995 11.006 2.136 0.7474 1.7561 -0.2269 15949TIP3 OH2 4420 4.419 0.111 1.521 0.2170 0.2214 0.2892 15949TIP3 H1 4421 4.429 0.074 1.609 -0.3952 -0.4368 0.0852 15949TIP3 H2 4422 4.324 0.114 1.507 0.3220 -0.0084 -0.4891 15950TIP3 OH2 4423 10.170 11.177 12.353 0.2990 -0.2077 0.1797 15950TIP3 H1 4424 10.216 11.241 12.407 0.4718 0.2637 -0.5129 15950TIP3 H2 4425 10.236 11.111 12.333 0.3049 -0.2481 0.3374 15951TIP3 OH2 4426 9.217 11.234 4.940 0.0014 0.2821 0.5713 15951TIP3 H1 4427 9.179 11.300 4.883 0.3687 -0.6166 -0.7814 15951TIP3 H2 4428 9.279 11.187 4.884 0.3610 -0.6616 1.7106 15952TIP3 OH2 4429 2.252 7.659 11.283 -0.0115 0.1251 -0.3953 15952TIP3 H1 4430 2.247 7.750 11.311 1.5427 -0.8584 3.7812 15952TIP3 H2 4431 2.342 7.647 11.255 -0.5190 0.0461 -2.1665 15953TIP3 OH2 4432 10.691 0.519 4.750 -0.2369 -0.6811 0.9369 15953TIP3 H1 4433 10.643 0.593 4.787 1.3000 0.4768 0.6764 15953TIP3 H2 4434 10.680 0.527 4.655 1.5694 0.4210 0.7793 15954TIP3 OH2 4435 3.232 11.105 12.603 0.0835 -0.0300 -0.2502 15954TIP3 H1 4436 3.258 11.183 12.652 0.5023 -2.0754 3.0315 15954TIP3 H2 4437 3.166 11.137 12.541 -0.6820 2.7468 1.8108 15955TIP3 OH2 4438 10.587 5.387 9.786 0.5212 0.3486 -0.2411 15955TIP3 H1 4439 10.619 5.308 9.830 -0.5070 -0.0999 -0.2888 15955TIP3 H2 4440 10.545 5.438 9.855 -0.0031 0.2236 -0.4693 15956TIP3 OH2 4441 2.974 6.137 0.807 0.2876 0.0416 -0.5140 15956TIP3 H1 4442 2.922 6.115 0.729 1.1795 -0.4235 -0.9978 15956TIP3 H2 4443 2.958 6.065 0.868 1.1881 -0.6798 -1.0918 15957TIP3 OH2 4444 5.104 8.649 9.780 -0.4452 0.0432 0.7404 15957TIP3 H1 4445 5.189 8.682 9.809 -0.2192 0.8247 -0.6928 15957TIP3 H2 4446 5.122 8.609 9.695 -1.6316 0.9554 0.0279 15958TIP3 OH2 4447 1.874 8.881 2.369 -0.3747 0.0438 -0.0905 15958TIP3 H1 4448 1.915 8.907 2.287 -1.7655 1.9676 -0.2413 15958TIP3 H2 4449 1.936 8.908 2.437 -0.7352 1.7203 -0.3770 15959TIP3 OH2 4450 8.467 9.147 11.939 0.1976 0.2462 0.0268 15959TIP3 H1 4451 8.509 9.232 11.922 -0.8413 1.5602 3.1987 15959TIP3 H2 4452 8.539 9.084 11.938 1.1030 1.2485 -1.6948 15960TIP3 OH2 4453 7.603 4.568 0.701 -0.0528 0.2081 -0.3726 15960TIP3 H1 4454 7.530 4.608 0.653 -1.2665 0.0274 1.2362 15960TIP3 H2 4455 7.598 4.606 0.788 1.8307 0.2042 -0.2240 15961TIP3 OH2 4456 1.214 6.244 0.555 0.1267 -0.0717 -0.2310 15961TIP3 H1 4457 1.175 6.256 0.642 2.6716 1.1780 0.8471 15961TIP3 H2 4458 1.202 6.151 0.536 -0.9622 -0.2674 1.1976 15962TIP3 OH2 4459 3.109 7.545 8.845 -0.2095 -0.1745 0.3169 15962TIP3 H1 4460 3.163 7.556 8.767 -0.3163 1.0243 0.3896 15962TIP3 H2 4461 3.045 7.617 8.841 -1.4989 -1.2697 0.4819 15963TIP3 OH2 4462 5.013 0.238 1.729 0.5383 -0.1142 -0.0833 15963TIP3 H1 4463 5.057 0.283 1.656 -0.0209 1.9112 0.7805 15963TIP3 H2 4464 4.931 0.286 1.741 -0.1825 -1.5043 0.7819 15964TIP3 OH2 4465 9.819 1.264 3.465 -0.6858 -0.2551 0.4091 15964TIP3 H1 4466 9.877 1.214 3.523 -1.6064 -1.4835 0.3052 15964TIP3 H2 4467 9.878 1.324 3.420 0.3399 -0.6555 1.1549 15965TIP3 OH2 4468 6.788 0.242 3.221 -0.0265 -0.6870 0.2617 15965TIP3 H1 4469 6.874 0.283 3.225 -0.2508 -0.2208 0.5170 15965TIP3 H2 4470 6.805 0.148 3.220 0.5830 -0.6177 -2.2934 15966TIP3 OH2 4471 10.664 7.459 12.979 -0.0450 -0.0897 0.0424 15966TIP3 H1 4472 10.676 7.412 12.897 0.6052 -0.5332 0.3801 15966TIP3 H2 4473 10.741 7.515 12.987 0.4714 -0.8801 0.8724 15967TIP3 OH2 4474 6.621 2.563 11.491 0.1167 0.7735 -0.8326 15967TIP3 H1 4475 6.590 2.474 11.473 -3.8674 1.4212 1.5742 15967TIP3 H2 4476 6.695 2.550 11.550 -0.4735 -1.0179 -0.3898 15968TIP3 OH2 4477 11.147 9.987 11.631 -0.1913 0.0977 -0.6988 15968TIP3 H1 4478 11.098 9.931 11.571 0.2727 0.6755 -1.6384 15968TIP3 H2 4479 11.119 10.076 11.607 -0.5830 0.3058 0.4676 15969TIP3 OH2 4480 6.316 3.873 0.616 -0.0605 -0.2849 0.4315 15969TIP3 H1 4481 6.397 3.826 0.597 0.0754 0.1091 0.0345 15969TIP3 H2 4482 6.343 3.947 0.671 -0.2327 -0.5013 0.8077 15970TIP3 OH2 4483 7.478 6.351 11.209 0.3149 0.1364 -0.0035 15970TIP3 H1 4484 7.485 6.384 11.120 -1.9799 0.2796 -0.1803 15970TIP3 H2 4485 7.432 6.420 11.257 -0.7205 -0.9648 0.6506 15971TIP3 OH2 4486 11.063 11.168 0.846 -0.1659 0.1669 0.4758 15971TIP3 H1 4487 11.159 11.167 0.836 -0.2926 0.1960 -1.0884 15971TIP3 H2 4488 11.048 11.143 0.937 1.3882 1.7472 1.2436 15972TIP3 OH2 4489 9.857 7.114 8.265 0.3377 -0.3290 -1.0599 15972TIP3 H1 4490 9.853 7.040 8.326 -1.5485 0.6005 0.0224 15972TIP3 H2 4491 9.891 7.076 8.184 0.6173 -2.1014 -0.1591 15973TIP3 OH2 4492 6.994 8.992 10.013 -0.5029 0.1796 -0.1792 15973TIP3 H1 4493 7.015 8.999 10.106 -2.4987 -2.4746 0.5896 15973TIP3 H2 4494 6.993 8.898 9.995 0.7802 0.6340 -3.1764 15974TIP3 OH2 4495 10.592 11.603 12.729 -0.2237 -1.0900 0.7013 15974TIP3 H1 4496 10.539 11.547 12.786 -0.3897 -2.7580 -0.9927 15974TIP3 H2 4497 10.531 11.668 12.695 -1.0342 -2.4526 -0.5388 15975TIP3 OH2 4498 5.589 3.287 2.409 -0.4146 0.1244 0.1896 15975TIP3 H1 4499 5.506 3.239 2.409 -1.1575 1.3784 0.4295 15975TIP3 H2 4500 5.653 3.223 2.377 -1.5411 -0.7429 -0.4193 15976TIP3 OH2 4501 11.167 8.032 0.948 -0.1522 0.7011 0.1585 15976TIP3 H1 4502 11.075 8.041 0.925 -0.1027 1.1492 0.1326 15976TIP3 H2 4503 11.204 7.979 0.878 -0.6908 -0.7445 0.9185 15977TIP3 OH2 4504 1.896 1.267 11.515 -0.4390 0.0089 0.4537 15977TIP3 H1 4505 1.939 1.237 11.595 -2.6582 0.5636 1.9612 15977TIP3 H2 4506 1.806 1.286 11.542 -1.6077 -0.8426 -2.4259 15978TIP3 OH2 4507 8.095 0.302 13.108 -0.1937 -0.3476 0.2331 15978TIP3 H1 4508 8.029 0.267 13.049 -1.8766 0.1398 1.7436 15978TIP3 H2 4509 8.099 0.239 13.181 0.4242 0.0423 0.5485 15979TIP3 OH2 4510 8.769 2.988 0.451 -0.2820 -0.4582 0.6720 15979TIP3 H1 4511 8.717 2.908 0.458 -1.4417 0.3218 1.1558 15979TIP3 H2 4512 8.760 3.015 0.360 0.1450 -0.8888 0.4975 15980TIP3 OH2 4513 4.141 7.242 0.167 0.0905 -0.4123 -0.5318 15980TIP3 H1 4514 4.212 7.185 0.197 0.5235 1.4483 2.4359 15980TIP3 H2 4515 4.156 7.251 0.073 3.3802 -0.7017 -0.1846 15981TIP3 OH2 4516 5.927 11.725 4.808 0.2149 0.0722 0.4019 15981TIP3 H1 4517 5.978 11.663 4.860 0.4015 0.1982 0.3697 15981TIP3 H2 4518 5.934 11.808 4.856 -0.2363 0.0143 0.5748 15982TIP3 OH2 4519 6.625 1.317 2.993 -0.1955 -0.3537 0.3557 15982TIP3 H1 4520 6.560 1.252 2.969 -1.3271 0.5339 0.9185 15982TIP3 H2 4521 6.643 1.299 3.085 -2.0679 1.3459 1.1310 15983TIP3 OH2 4522 0.194 5.677 8.321 0.0729 -0.1731 0.0309 15983TIP3 H1 4523 0.256 5.744 8.292 1.8784 -1.5991 0.4243 15983TIP3 H2 4524 0.245 5.596 8.324 -1.2635 -1.0399 2.3723 15984TIP3 OH2 4525 9.203 9.552 9.274 0.0525 -0.1405 0.3448 15984TIP3 H1 4526 9.135 9.612 9.245 -0.6033 -0.8161 0.4359 15984TIP3 H2 4527 9.286 9.598 9.258 -0.3504 0.1114 -1.1523 15985TIP3 OH2 4528 4.419 5.765 4.336 0.1404 0.1808 0.0787 15985TIP3 H1 4529 4.350 5.702 4.319 -0.8095 0.8199 1.4312 15985TIP3 H2 4530 4.381 5.850 4.314 0.6213 0.5080 0.4633 15986TIP3 OH2 4531 10.808 6.461 10.498 -0.3244 0.1884 -0.2558 15986TIP3 H1 4532 10.765 6.402 10.561 -2.2504 0.9352 -0.7925 15986TIP3 H2 4533 10.854 6.525 10.552 -0.7203 -0.0444 0.3709 15987TIP3 OH2 4534 5.792 10.695 2.396 -0.6217 0.5257 0.0882 15987TIP3 H1 4535 5.883 10.718 2.377 -0.8161 0.8515 -0.4719 15987TIP3 H2 4536 5.740 10.759 2.348 -1.1532 0.1803 0.1887 15988TIP3 OH2 4537 4.846 5.820 11.783 0.0896 -0.2793 -0.1958 15988TIP3 H1 4538 4.765 5.789 11.742 -0.4114 -0.7801 1.1219 15988TIP3 H2 4539 4.910 5.822 11.711 -1.3608 1.2849 -1.5326 15989TIP3 OH2 4540 10.456 3.359 13.200 -0.7946 0.0333 -0.3028 15989TIP3 H1 4541 10.361 3.346 13.192 -0.6200 -0.1680 -2.5493 15989TIP3 H2 4542 10.492 3.325 13.118 1.1590 0.8275 0.1775 15990TIP3 OH2 4543 7.704 0.128 13.083 0.2890 0.4659 0.4301 15990TIP3 H1 4544 7.676 0.044 13.046 0.9120 -0.2898 1.6159 15990TIP3 H2 4545 7.662 0.132 13.169 0.7586 1.0864 0.6387 15991TIP3 OH2 4546 2.511 6.775 0.485 0.5933 -0.1253 0.5472 15991TIP3 H1 4547 2.525 6.806 0.396 -0.8055 -2.1345 -0.4450 15991TIP3 H2 4548 2.507 6.855 0.538 -0.5370 1.2676 -1.5051 15992TIP3 OH2 4549 5.936 10.344 8.912 -0.3200 -0.1809 -0.1257 15992TIP3 H1 4550 6.010 10.294 8.880 -1.2607 -0.3356 -2.2231 15992TIP3 H2 4551 5.974 10.425 8.945 0.7078 0.4606 -2.6739 15993TIP3 OH2 4552 9.848 3.877 11.931 -0.3984 0.0884 -0.3650 15993TIP3 H1 4553 9.789 3.822 11.984 0.8173 -0.2642 0.6643 15993TIP3 H2 4554 9.831 3.850 11.841 0.8823 -2.7846 0.1433 15994TIP3 OH2 4555 10.447 11.413 9.824 0.0790 0.4350 0.3283 15994TIP3 H1 4556 10.376 11.395 9.762 0.9012 -2.3035 0.0549 15994TIP3 H2 4557 10.423 11.365 9.903 0.9779 0.6011 0.7168 15995TIP3 OH2 4558 3.911 9.581 2.375 0.2272 -1.0091 -0.7126 15995TIP3 H1 4559 3.969 9.549 2.444 2.0364 1.4772 -0.9542 15995TIP3 H2 4560 3.946 9.544 2.294 -0.0749 -1.5313 -0.6067 15996TIP3 OH2 4561 7.869 9.474 2.858 0.7366 0.0919 0.0242 15996TIP3 H1 4562 7.965 9.471 2.866 0.7467 0.9415 0.3235 15996TIP3 H2 4563 7.837 9.437 2.940 0.8150 -0.0030 0.0116 15997TIP3 OH2 4564 11.743 2.529 9.379 0.7606 0.1108 0.3277 15997TIP3 H1 4565 11.722 2.449 9.426 -0.5543 1.0075 1.3566 15997TIP3 H2 4566 11.659 2.573 9.368 1.3848 1.1086 -0.6785 15998TIP3 OH2 4567 0.402 11.373 4.287 -0.0144 -0.3814 0.2019 15998TIP3 H1 4568 0.414 11.468 4.281 1.9716 -0.7068 -3.3678 15998TIP3 H2 4569 0.309 11.360 4.270 -0.2804 0.9097 0.5405 15999TIP3 OH2 4570 6.163 11.228 10.356 -0.2166 0.1739 -0.5235 15999TIP3 H1 4571 6.099 11.278 10.407 -0.3766 0.2427 -0.7871 15999TIP3 H2 4572 6.163 11.271 10.270 -1.9018 -1.5380 -1.4563 16000TIP3 OH2 4573 5.138 0.788 0.999 0.2574 -0.1922 0.3547 16000TIP3 H1 4574 5.095 0.854 0.945 -0.3063 0.4835 1.6081 16000TIP3 H2 4575 5.116 0.705 0.956 -0.0205 0.3325 -0.5514 16001TIP3 OH2 4576 10.186 0.979 2.667 0.4260 -0.0925 -0.1674 16001TIP3 H1 4577 10.133 0.996 2.745 2.8997 0.2246 1.5448 16001TIP3 H2 4578 10.228 0.895 2.683 -2.0550 -2.0953 -3.0407 16002TIP3 OH2 4579 3.033 10.214 2.063 -0.3047 0.7823 -0.0905 16002TIP3 H1 4580 3.079 10.263 2.132 0.6681 1.8871 -1.4319 16002TIP3 H2 4581 3.081 10.132 2.056 -0.5912 0.5374 0.7284 16003TIP3 OH2 4582 5.419 10.223 2.239 -0.2024 -0.3469 -0.8126 16003TIP3 H1 4583 5.392 10.207 2.330 -0.2420 -0.7674 -0.8941 16003TIP3 H2 4584 5.514 10.226 2.242 -0.2251 1.6806 -0.4347 16004TIP3 OH2 4585 6.794 1.786 10.926 0.1976 0.2779 0.4659 16004TIP3 H1 4586 6.842 1.843 10.865 0.1381 -1.4400 -1.2616 16004TIP3 H2 4587 6.821 1.697 10.903 -0.8387 -0.5147 2.1124 16005TIP3 OH2 4588 4.557 4.832 4.362 -0.0214 0.2011 0.9001 16005TIP3 H1 4589 4.476 4.812 4.316 1.0424 -2.0282 -0.1555 16005TIP3 H2 4590 4.612 4.876 4.297 0.1489 0.3953 1.1713 16006TIP3 OH2 4591 1.700 9.617 4.320 0.3413 -0.3970 -0.0989 16006TIP3 H1 4592 1.734 9.606 4.408 1.2869 -0.2966 -0.4456 16006TIP3 H2 4593 1.763 9.572 4.264 0.2492 0.3488 -0.8135 16007TIP3 OH2 4594 10.627 6.937 1.118 -0.3067 -0.5474 0.1584 16007TIP3 H1 4595 10.665 6.862 1.073 -1.2368 -0.6458 -0.4877 16007TIP3 H2 4596 10.577 6.983 1.051 -1.1242 -0.2967 0.9216 16008TIP3 OH2 4597 4.197 11.636 11.790 -0.6263 -0.0405 -0.0308 16008TIP3 H1 4598 4.245 11.586 11.856 -1.7293 -0.7678 0.2598 16008TIP3 H2 4599 4.126 11.578 11.762 -0.2687 0.3048 -1.7826 16009TIP3 OH2 4600 2.356 4.037 9.748 -0.5158 -0.2482 0.2195 16009TIP3 H1 4601 2.434 4.084 9.779 -1.2471 0.3271 1.2529 16009TIP3 H2 4602 2.336 3.977 9.820 -0.6261 -0.8885 -0.3415 16010TIP3 OH2 4603 3.015 5.677 4.047 -0.3948 0.0085 -0.4110 16010TIP3 H1 4604 2.949 5.680 3.977 0.2032 0.4870 -0.9544 16010TIP3 H2 4605 3.098 5.669 4.002 -0.1936 -3.8260 0.2857 16011TIP3 OH2 4606 10.829 9.528 9.179 -0.1196 0.2116 0.3012 16011TIP3 H1 4607 10.921 9.510 9.196 0.1917 -0.2617 -1.6537 16011TIP3 H2 4608 10.786 9.443 9.185 -0.3976 0.3983 0.9953 16012TIP3 OH2 4609 5.198 10.890 10.792 0.1435 0.3576 -0.2040 16012TIP3 H1 4610 5.116 10.865 10.833 0.0072 1.0400 -0.0432 16012TIP3 H2 4611 5.265 10.872 10.858 0.3435 -1.7327 -0.9048 16013TIP3 OH2 4612 3.153 0.905 11.341 -0.8591 -0.5450 0.2377 16013TIP3 H1 4613 3.076 0.871 11.295 -1.0370 -0.4863 0.4916 16013TIP3 H2 4614 3.156 0.998 11.318 -0.3600 -0.7309 -0.4735 16014TIP3 OH2 4615 1.929 0.701 9.985 0.4503 0.6184 0.0150 16014TIP3 H1 4616 1.922 0.716 10.079 1.2168 -0.7172 0.3109 16014TIP3 H2 4617 1.842 0.722 9.950 0.5951 2.6486 0.7758 16015TIP3 OH2 4618 9.253 4.977 12.535 -0.4575 0.1155 -0.6334 16015TIP3 H1 4619 9.300 5.025 12.603 -0.9179 0.1640 -0.3449 16015TIP3 H2 4620 9.299 4.998 12.454 0.7021 -0.7352 -0.2108 16016TIP3 OH2 4621 11.011 4.773 0.132 -0.1341 0.2231 -0.7012 16016TIP3 H1 4622 10.960 4.840 0.177 -0.8160 -1.6514 1.4775 16016TIP3 H2 4623 11.101 4.804 0.137 -0.4978 1.2285 -0.1977 16017TIP3 OH2 4624 3.178 2.829 2.033 -0.1951 0.0113 0.0330 16017TIP3 H1 4625 3.219 2.754 2.076 -0.3966 0.2314 0.6148 16017TIP3 H2 4626 3.125 2.790 1.963 1.6705 -0.2261 -1.3149 16018TIP3 OH2 4627 8.572 10.274 1.203 -0.3574 -0.1590 -0.1969 16018TIP3 H1 4628 8.506 10.338 1.230 -1.6062 -1.6326 0.3545 16018TIP3 H2 4629 8.646 10.291 1.261 -0.6657 0.7673 -0.0514 16019TIP3 OH2 4630 5.084 4.608 9.313 0.2933 -0.5653 0.2491 16019TIP3 H1 4631 5.131 4.578 9.236 0.8874 -0.1002 0.4198 16019TIP3 H2 4632 5.057 4.698 9.292 -0.6482 -0.8707 0.1004 16020TIP3 OH2 4633 5.834 11.375 9.605 -0.5544 -0.1566 0.3465 16020TIP3 H1 4634 5.836 11.375 9.509 -2.6293 -1.9207 0.2241 16020TIP3 H2 4635 5.870 11.460 9.630 1.8493 -0.3727 -1.9000 16021TIP3 OH2 4636 3.642 10.825 2.120 -0.3163 0.3675 -0.0648 16021TIP3 H1 4637 3.593 10.876 2.184 -0.7123 -0.9491 0.7210 16021TIP3 H2 4638 3.576 10.791 2.060 -0.2735 -0.5646 0.3940 16022TIP3 OH2 4639 8.314 8.631 8.780 0.3146 0.7329 -0.1840 16022TIP3 H1 4640 8.247 8.644 8.847 -0.4970 -2.0775 -0.2853 16022TIP3 H2 4641 8.265 8.600 8.704 1.6160 -0.4832 -0.5720 16023TIP3 OH2 4642 2.470 3.941 11.255 0.0142 0.5452 -0.3412 16023TIP3 H1 4643 2.463 3.846 11.271 -2.4698 0.9357 1.5382 16023TIP3 H2 4644 2.395 3.961 11.199 0.9318 1.3464 -1.3218 16024TIP3 OH2 4645 6.463 4.303 10.948 -0.5685 0.7873 0.1966 16024TIP3 H1 4646 6.454 4.298 11.043 2.6018 -0.5046 0.5493 16024TIP3 H2 4647 6.437 4.217 10.916 1.2201 0.1746 0.2825 16025TIP3 OH2 4648 9.852 4.976 9.896 0.2991 -0.2359 -0.0896 16025TIP3 H1 4649 9.902 5.035 9.953 -1.0622 1.1027 -0.2176 16025TIP3 H2 4650 9.917 4.945 9.832 1.5906 -0.8760 1.4482 16026TIP3 OH2 4651 8.103 0.389 12.084 -0.1491 -0.6535 -0.1282 16026TIP3 H1 4652 8.094 0.383 12.179 -0.6357 -0.3814 -0.1554 16026TIP3 H2 4653 8.194 0.364 12.067 0.6712 1.6185 0.6168 16027TIP3 OH2 4654 10.342 3.155 3.236 0.4085 0.1092 -0.3709 16027TIP3 H1 4655 10.291 3.121 3.162 2.9956 -1.6158 -1.5183 16027TIP3 H2 4656 10.349 3.249 3.220 0.8936 -0.2285 -2.3551 16028TIP3 OH2 4657 9.556 11.524 2.385 0.1067 0.0976 0.0418 16028TIP3 H1 4658 9.642 11.550 2.419 -0.2122 0.0420 0.8980 16028TIP3 H2 4659 9.493 11.561 2.446 -0.4215 -1.1589 0.2863 16029TIP3 OH2 4660 8.879 1.827 3.359 -0.2704 -0.1995 -0.4353 16029TIP3 H1 4661 8.855 1.883 3.433 -1.0138 0.6517 -1.2865 16029TIP3 H2 4662 8.973 1.843 3.347 -0.6742 1.8162 -1.3741 16030TIP3 OH2 4663 1.913 1.209 3.592 -0.0630 -0.0952 0.4563 16030TIP3 H1 4664 1.947 1.234 3.678 1.1719 -0.7179 0.1655 16030TIP3 H2 4665 1.901 1.292 3.545 0.6792 0.1530 0.7056 16031TIP3 OH2 4666 7.449 3.735 1.294 0.3766 -0.2086 -0.0087 16031TIP3 H1 4667 7.492 3.762 1.212 -1.0244 0.3837 -0.5887 16031TIP3 H2 4668 7.510 3.760 1.363 1.3019 -0.1220 -0.8448 16032TIP3 OH2 4669 7.933 5.422 9.009 0.3815 -0.5334 0.8999 16032TIP3 H1 4670 7.878 5.452 9.080 0.9942 1.0212 0.7589 16032TIP3 H2 4671 7.949 5.500 8.956 2.8335 -0.8435 1.0417 16033TIP3 OH2 4672 4.411 0.300 3.275 0.2732 -0.6682 0.1859 16033TIP3 H1 4673 4.359 0.348 3.339 -0.9178 0.4418 -1.5091 16033TIP3 H2 4674 4.500 0.335 3.285 0.2533 -0.9552 1.5888 16034TIP3 OH2 4675 7.180 6.965 12.993 -0.7029 -0.3394 0.5785 16034TIP3 H1 4676 7.251 6.943 13.053 -1.1317 1.4843 1.8169 16034TIP3 H2 4677 7.190 6.903 12.921 -0.2744 -2.7337 2.5731 16035TIP3 OH2 4678 5.182 10.159 12.967 -0.2269 0.1366 -0.0169 16035TIP3 H1 4679 5.142 10.145 12.881 -0.5170 1.1106 -0.0427 16035TIP3 H2 4680 5.136 10.098 13.025 0.0364 -0.5948 -0.5627 16036TIP3 OH2 4681 6.099 3.005 8.873 -0.0508 0.0795 0.1924 16036TIP3 H1 4682 6.085 2.970 8.784 3.0847 1.2281 -0.8902 16036TIP3 H2 4683 6.070 2.935 8.931 -1.3313 -1.0856 -1.7264 16037TIP3 OH2 4684 10.567 6.215 0.180 -0.2477 -0.2126 -0.0103 16037TIP3 H1 4685 10.662 6.228 0.172 -0.3422 -0.4876 -1.8664 16037TIP3 H2 4686 10.531 6.303 0.183 0.0529 -0.1064 0.7302 16038TIP3 OH2 4687 5.475 3.271 10.669 -0.0726 -0.0621 -0.0913 16038TIP3 H1 4688 5.437 3.358 10.680 0.2876 0.3566 -1.8371 16038TIP3 H2 4689 5.410 3.211 10.707 -0.2936 0.9410 1.1796 16039TIP3 OH2 4690 1.769 6.505 0.698 -0.6437 0.2526 -0.1562 16039TIP3 H1 4691 1.743 6.596 0.687 -0.0856 0.4881 0.4338 16039TIP3 H2 4692 1.763 6.468 0.609 -1.9192 0.5611 -0.2202 16040TIP3 OH2 4693 5.473 1.017 5.311 -0.1971 0.1579 -0.7573 16040TIP3 H1 4694 5.498 1.045 5.223 -1.7252 1.1861 -0.8999 16040TIP3 H2 4695 5.394 1.068 5.331 -1.0164 -1.4869 0.4276 16041TIP3 OH2 4696 0.605 0.494 2.773 0.2503 0.3076 0.5074 16041TIP3 H1 4697 0.650 0.411 2.787 0.2906 0.4903 1.5294 16041TIP3 H2 4698 0.541 0.499 2.844 -0.3138 0.7807 -0.0137 16042TIP3 OH2 4699 7.516 0.973 10.935 0.3890 -0.6067 -0.2190 16042TIP3 H1 4700 7.550 1.001 11.020 1.2068 -1.3633 -0.2812 16042TIP3 H2 4701 7.448 0.909 10.955 0.2903 -0.4765 -0.1349 16043TIP3 OH2 4702 1.216 9.488 1.821 0.2845 0.0611 -0.1141 16043TIP3 H1 4703 1.214 9.396 1.849 1.8504 0.1485 0.3314 16043TIP3 H2 4704 1.180 9.486 1.732 1.2146 -1.1369 -0.4938 16044TIP3 OH2 4705 1.903 4.818 3.708 -0.0786 -0.2360 -0.5474 16044TIP3 H1 4706 1.815 4.826 3.671 -0.7552 1.1198 1.2243 16044TIP3 H2 4707 1.942 4.904 3.697 1.2540 -0.9463 -1.7283 16045TIP3 OH2 4708 4.042 0.036 10.635 0.2854 0.1581 0.4090 16045TIP3 H1 4709 4.024 0.118 10.590 1.4212 0.1769 -0.0255 16045TIP3 H2 4710 3.957 -0.008 10.638 -0.1043 0.8309 -0.3900 16046TIP3 OH2 4711 4.140 10.573 5.132 0.1334 0.4535 0.2650 16046TIP3 H1 4712 4.075 10.506 5.109 0.4577 -0.1248 1.0044 16046TIP3 H2 4713 4.152 10.622 5.051 -1.1219 0.4879 0.0648 16047TIP3 OH2 4714 11.515 9.461 0.568 0.1402 -0.6964 0.0249 16047TIP3 H1 4715 11.594 9.453 0.622 -0.9899 0.4335 1.9709 16047TIP3 H2 4716 11.448 9.495 0.628 -1.6047 -0.7601 -1.7688 16048TIP3 OH2 4717 9.411 9.706 11.361 0.0737 0.2653 -0.1411 16048TIP3 H1 4718 9.500 9.741 11.360 -0.5204 1.8569 -1.7224 16048TIP3 H2 4719 9.398 9.671 11.273 -1.1426 0.8154 -0.2035 16049TIP3 OH2 4720 1.706 4.087 11.015 0.2991 0.2990 0.4458 16049TIP3 H1 4721 1.640 4.149 10.983 1.2509 -0.4092 -3.3501 16049TIP3 H2 4722 1.782 4.142 11.034 -0.5398 0.8317 2.5656 16050TIP3 OH2 4723 8.820 5.270 9.548 -0.4734 0.4720 0.1965 16050TIP3 H1 4724 8.743 5.254 9.602 -2.4989 0.6575 -2.4401 16050TIP3 H2 4725 8.811 5.209 9.474 1.7744 0.7123 -0.3498 16051TIP3 OH2 4726 9.381 4.612 2.796 0.2853 0.2678 0.6238 16051TIP3 H1 4727 9.289 4.621 2.771 0.3536 -1.4117 -0.3302 16051TIP3 H2 4728 9.426 4.595 2.714 0.7900 -3.4726 1.5403 16052TIP3 OH2 4729 8.747 3.529 3.773 0.1260 -0.7685 -0.1852 16052TIP3 H1 4730 8.693 3.600 3.807 -1.1720 -1.2456 -1.1661 16052TIP3 H2 4731 8.713 3.513 3.685 0.0667 -2.9051 0.1789 16053TIP3 OH2 4732 1.249 9.560 2.981 0.0737 0.3004 -0.1754 16053TIP3 H1 4733 1.218 9.521 2.899 -1.3516 -1.5630 1.1380 16053TIP3 H2 4734 1.342 9.576 2.967 -0.2810 0.7412 -2.3816 16054TIP3 OH2 4735 2.959 8.873 9.329 -0.0048 -0.0696 -0.1558 16054TIP3 H1 4736 2.942 8.930 9.254 -2.4170 2.3608 2.0059 16054TIP3 H2 4737 2.873 8.855 9.366 1.0841 -0.9201 2.1993 16055TIP3 OH2 4738 10.768 1.159 9.081 -0.2992 -0.7967 -0.7732 16055TIP3 H1 4739 10.685 1.144 9.128 0.5723 -1.9578 0.4742 16055TIP3 H2 4740 10.748 1.231 9.021 -2.0022 -0.5247 0.0317 16056TIP3 OH2 4741 3.422 10.896 1.593 -0.4311 -0.2442 -0.4980 16056TIP3 H1 4742 3.393 10.847 1.516 0.8035 0.8644 -1.7246 16056TIP3 H2 4743 3.397 10.987 1.574 0.9348 0.2247 -0.1504 16057TIP3 OH2 4744 4.972 10.209 2.456 -0.1612 -0.0162 -0.0673 16057TIP3 H1 4745 4.977 10.197 2.550 0.1804 1.0286 0.0591 16057TIP3 H2 4746 4.900 10.152 2.428 -0.2094 -0.3885 0.8072 16058TIP3 OH2 4747 3.333 3.451 3.170 -0.9180 -0.1486 0.0223 16058TIP3 H1 4748 3.309 3.376 3.224 -0.9631 -0.4577 -0.4197 16058TIP3 H2 4749 3.293 3.433 3.084 -0.1464 -0.0828 -0.3624 16059TIP3 OH2 4750 2.567 10.985 9.946 -0.0177 0.3975 -0.2423 16059TIP3 H1 4751 2.641 10.935 9.981 -0.2192 0.4981 0.3289 16059TIP3 H2 4752 2.521 11.017 10.023 -1.3439 -0.6570 -0.5445 16060TIP3 OH2 4753 10.488 5.738 10.846 -0.0316 -0.0415 -0.1343 16060TIP3 H1 4754 10.401 5.699 10.839 -0.1927 -0.0981 1.5917 16060TIP3 H2 4755 10.472 5.824 10.885 0.6956 -0.1949 0.5207 16061TIP3 OH2 4756 3.757 11.069 2.327 1.2729 0.7092 -0.3553 16061TIP3 H1 4757 3.805 11.149 2.345 -0.6406 1.2732 3.4255 16061TIP3 H2 4758 3.774 11.013 2.404 -3.3287 0.7476 0.9930 16062TIP3 OH2 4759 3.398 3.230 3.745 0.5848 0.0908 -0.0745 16062TIP3 H1 4760 3.471 3.181 3.781 0.1347 -1.2683 -0.8905 16062TIP3 H2 4761 3.356 3.271 3.820 1.0658 -0.7008 0.6467 16063TIP3 OH2 4762 3.690 5.955 9.114 0.7252 0.1715 0.3109 16063TIP3 H1 4763 3.693 5.994 9.026 0.3405 0.3736 0.3860 16063TIP3 H2 4764 3.762 5.891 9.114 -0.3744 -1.1524 -0.7785 16064TIP3 OH2 4765 4.861 11.413 4.979 0.0933 -0.1055 -0.5877 16064TIP3 H1 4766 4.923 11.341 4.964 -1.1949 -1.4321 0.1617 16064TIP3 H2 4767 4.915 11.487 5.005 1.2877 -1.6044 1.4440 16065TIP3 OH2 4768 4.652 4.225 0.410 -0.2682 0.4726 -0.0975 16065TIP3 H1 4769 4.562 4.195 0.409 -0.7779 1.9168 0.1773 16065TIP3 H2 4770 4.700 4.157 0.456 -1.5906 0.6716 1.6741 16066TIP3 OH2 4771 10.462 4.467 12.495 -0.3482 -0.6194 -0.7003 16066TIP3 H1 4772 10.418 4.547 12.468 1.2976 0.5047 -0.2524 16066TIP3 H2 4773 10.465 4.413 12.416 0.3922 0.6921 -1.6159 16067TIP3 OH2 4774 6.054 3.494 9.279 -0.2371 0.1231 -0.1090 16067TIP3 H1 4775 6.135 3.446 9.264 -0.1374 -0.6805 2.4179 16067TIP3 H2 4776 5.991 3.456 9.218 1.6648 2.2396 -3.7059 16068TIP3 OH2 4777 6.362 7.241 1.993 -0.1127 -0.0857 -0.1450 16068TIP3 H1 4778 6.304 7.309 2.026 -0.1403 -0.1894 0.0241 16068TIP3 H2 4779 6.377 7.184 2.069 -1.1290 -1.0064 -0.6134 16069TIP3 OH2 4780 3.490 5.805 0.233 0.7793 -0.2297 0.1238 16069TIP3 H1 4781 3.457 5.804 0.323 0.0077 1.1045 -0.1026 16069TIP3 H2 4782 3.567 5.862 0.236 0.7299 -0.1521 -0.0633 16070TIP3 OH2 4783 4.144 8.149 1.753 -0.2583 -0.4436 0.5436 16070TIP3 H1 4784 4.127 8.129 1.845 2.0405 -4.0170 0.4204 16070TIP3 H2 4785 4.229 8.193 1.754 -0.0486 -0.8353 0.1185 16071TIP3 OH2 4786 9.999 6.813 12.051 -0.5685 -0.8485 -0.3734 16071TIP3 H1 4787 10.056 6.889 12.061 -0.5113 -0.8383 -0.7668 16071TIP3 H2 4788 10.058 6.741 12.030 -0.0753 -1.9637 3.8796 16072TIP3 OH2 4789 6.148 10.320 0.412 -0.5237 0.0936 -0.1051 16072TIP3 H1 4790 6.152 10.316 0.317 -2.2881 0.0087 -0.2134 16072TIP3 H2 4791 6.170 10.411 0.433 -0.7689 0.2801 -0.6402 16073TIP3 OH2 4792 4.849 4.139 0.181 0.8128 0.2271 -0.9091 16073TIP3 H1 4793 4.754 4.148 0.169 0.4572 -1.6343 0.0880 16073TIP3 H2 4794 4.884 4.135 0.092 -0.6216 -3.5094 -1.4801 16074TIP3 OH2 4795 4.271 7.093 4.135 0.1227 -0.0273 -0.9340 16074TIP3 H1 4796 4.226 7.130 4.059 -1.1840 -0.3247 -0.3364 16074TIP3 H2 4797 4.263 6.999 4.124 -1.3695 -0.0777 0.2751 16075TIP3 OH2 4798 2.216 8.464 3.110 -0.0096 -0.3014 -0.0081 16075TIP3 H1 4799 2.245 8.373 3.113 0.7480 -0.0442 0.8142 16075TIP3 H2 4800 2.260 8.501 3.033 -0.7902 -0.7756 -0.6933 16076TIP3 OH2 4801 1.544 0.685 10.095 0.5059 0.1869 0.1471 16076TIP3 H1 4802 1.590 0.740 10.157 0.2302 0.8340 -0.2120 16076TIP3 H2 4803 1.546 0.598 10.134 3.7470 -0.2671 -0.7595 16077TIP3 OH2 4804 6.394 2.926 8.496 0.3440 0.4032 0.1586 16077TIP3 H1 4805 6.469 2.893 8.545 -0.4542 2.0423 2.6697 16077TIP3 H2 4806 6.363 2.851 8.445 3.0958 -0.5403 -0.2695 16078TIP3 OH2 4807 0.137 8.998 10.418 0.3129 -0.0107 -0.3136 16078TIP3 H1 4808 0.232 9.012 10.429 0.5108 -1.6543 0.3743 16078TIP3 H2 4809 0.101 9.014 10.506 -0.1062 0.8796 -0.6363 16079TIP3 OH2 4810 10.939 6.537 4.290 0.0982 -0.1997 0.3093 16079TIP3 H1 4811 10.888 6.508 4.366 -0.5704 2.2745 0.8963 16079TIP3 H2 4812 10.982 6.618 4.320 -0.6707 1.1903 -2.0955 16080TIP3 OH2 4813 8.077 7.192 3.657 0.0297 0.3952 -0.5177 16080TIP3 H1 4814 8.022 7.201 3.735 1.0410 0.1440 0.2600 16080TIP3 H2 4815 8.061 7.103 3.626 -0.9491 0.7532 -1.0621 16081TIP3 OH2 4816 11.543 4.755 4.582 0.5810 -0.1017 0.3456 16081TIP3 H1 4817 11.595 4.827 4.548 -0.0846 0.3221 0.1919 16081TIP3 H2 4818 11.539 4.771 4.676 0.6240 -0.0612 0.3405 16082TIP3 OH2 4819 0.474 9.651 11.648 0.4412 0.3111 0.5408 16082TIP3 H1 4820 0.400 9.668 11.590 1.0935 -0.2019 -0.4783 16082TIP3 H2 4821 0.484 9.556 11.646 3.3596 0.4998 -2.3145 16083TIP3 OH2 4822 2.298 7.795 12.983 -0.2245 0.3169 -0.0300 16083TIP3 H1 4823 2.222 7.840 12.945 -0.3775 -0.6728 -0.9364 16083TIP3 H2 4824 2.370 7.858 12.974 -0.6788 0.8077 -0.2565 16084TIP3 OH2 4825 8.098 6.900 12.627 0.3542 0.3686 0.0971 16084TIP3 H1 4826 8.110 6.820 12.678 1.0299 0.9522 0.8878 16084TIP3 H2 4827 8.020 6.883 12.575 0.4211 -0.7647 0.3215 16085TIP3 OH2 4828 7.559 3.196 4.169 -0.1566 0.3029 0.8261 16085TIP3 H1 4829 7.492 3.133 4.195 -0.3779 -0.6865 -1.8186 16085TIP3 H2 4830 7.525 3.281 4.196 -2.3090 -0.2193 0.0042 16086TIP3 OH2 4831 11.006 1.231 4.477 0.3095 0.0958 -0.4228 16086TIP3 H1 4832 10.952 1.216 4.555 1.3693 0.1894 0.3542 16086TIP3 H2 4833 11.073 1.293 4.506 1.4775 -0.8340 -1.0422 16087TIP3 OH2 4834 4.035 0.513 8.461 0.0630 0.0662 0.5201 16087TIP3 H1 4835 4.129 0.522 8.476 -0.0431 -0.0617 1.3494 16087TIP3 H2 4836 4.006 0.453 8.530 -0.8469 1.1687 1.1345 16088TIP3 OH2 4837 7.400 0.669 3.293 0.5178 0.0794 -0.5947 16088TIP3 H1 4838 7.426 0.761 3.300 -0.6569 0.4482 -0.9511 16088TIP3 H2 4839 7.374 0.644 3.382 1.2940 -0.0598 -0.3990 16089TIP3 OH2 4840 11.778 0.650 0.161 -0.2705 0.0681 -0.6055 16089TIP3 H1 4841 11.727 0.678 0.085 -0.5245 1.0496 -0.0906 16089TIP3 H2 4842 11.735 0.570 0.191 -2.5558 1.6950 0.7756 16090TIP3 OH2 4843 1.241 2.872 2.920 -0.5239 0.6537 -0.4209 16090TIP3 H1 4844 1.270 2.890 2.831 -0.6940 0.9993 -0.4086 16090TIP3 H2 4845 1.150 2.843 2.910 -0.4164 0.3048 -0.3945 16091TIP3 OH2 4846 4.732 7.103 13.007 0.2750 -0.1096 0.3040 16091TIP3 H1 4847 4.760 7.011 13.015 -0.8785 -0.5096 -0.0829 16091TIP3 H2 4848 4.797 7.142 12.948 1.8709 -0.1669 1.9302 16092TIP3 OH2 4849 6.002 7.469 3.284 0.1647 0.2714 -0.0126 16092TIP3 H1 4850 6.066 7.451 3.353 2.3968 -0.4031 -2.0992 16092TIP3 H2 4851 5.957 7.385 3.271 1.4643 -0.3302 -0.9401 16093TIP3 OH2 4852 6.460 4.083 11.374 0.3399 -0.0450 0.2772 16093TIP3 H1 4853 6.430 4.000 11.336 -0.6601 -0.5800 2.1041 16093TIP3 H2 4854 6.553 4.070 11.391 0.2976 -0.6138 0.0936 16094TIP3 OH2 4855 10.411 7.126 3.068 -0.4047 0.3527 -0.3208 16094TIP3 H1 4856 10.346 7.156 3.131 -0.2401 1.0988 -0.4941 16094TIP3 H2 4857 10.362 7.068 3.009 -1.0452 1.3266 -0.7722 16095TIP3 OH2 4858 8.827 0.086 10.020 0.0995 0.4338 0.3104 16095TIP3 H1 4859 8.758 0.026 9.991 -0.1695 0.4104 0.9802 16095TIP3 H2 4860 8.779 0.161 10.056 0.3814 -0.1838 2.0685 16096TIP3 OH2 4861 7.707 8.792 1.470 0.2964 0.0886 0.4846 16096TIP3 H1 4862 7.638 8.761 1.411 0.9995 0.7766 -0.7519 16096TIP3 H2 4863 7.661 8.840 1.539 -0.6765 -2.1438 1.4969 16097TIP3 OH2 4864 8.213 6.045 9.358 0.0235 -0.0556 -0.2390 16097TIP3 H1 4865 8.294 6.004 9.330 -0.6134 0.3683 -2.8947 16097TIP3 H2 4866 8.224 6.138 9.337 -0.8672 0.1277 0.0437 16098TIP3 OH2 4867 8.300 4.213 0.689 -0.1337 0.0086 0.5862 16098TIP3 H1 4868 8.318 4.210 0.783 -1.6966 1.4525 0.9633 16098TIP3 H2 4869 8.245 4.137 0.672 0.6732 -0.6187 0.6790 16099TIP3 OH2 4870 8.524 9.058 8.875 -0.1300 -0.5106 0.0493 16099TIP3 H1 4871 8.533 8.994 8.804 2.5987 -0.5873 0.3549 16099TIP3 H2 4872 8.494 9.006 8.950 -0.1913 -1.0004 -0.3102 16100TIP3 OH2 4873 1.240 8.935 9.049 -0.0835 0.0679 -0.1301 16100TIP3 H1 4874 1.329 8.905 9.069 0.3123 -0.3482 -2.2170 16100TIP3 H2 4875 1.211 8.878 8.977 -2.4006 -0.3718 1.0666 16101TIP3 OH2 4876 2.792 0.580 0.045 0.1991 0.4397 -0.2746 16101TIP3 H1 4877 2.836 0.499 0.070 -0.1992 0.3124 0.0130 16101TIP3 H2 4878 2.778 0.571 -0.050 -1.9870 -0.8994 0.1117 16102TIP3 OH2 4879 4.859 10.818 1.074 0.7857 -0.0860 0.6765 16102TIP3 H1 4880 4.794 10.832 1.005 -0.5584 0.8865 2.0978 16102TIP3 H2 4881 4.830 10.872 1.147 3.0390 0.1526 1.4928 16103TIP3 OH2 4882 10.178 1.534 10.967 0.1708 -0.1132 -0.6924 16103TIP3 H1 4883 10.252 1.485 11.002 -0.7935 0.1464 1.9164 16103TIP3 H2 4884 10.107 1.469 10.962 -0.2640 0.3207 -0.1995 16104TIP3 OH2 4885 10.988 3.611 0.309 -0.0665 -0.0350 0.5694 16104TIP3 H1 4886 10.914 3.642 0.256 0.8006 -1.0184 -1.3235 16104TIP3 H2 4887 11.059 3.673 0.289 1.1570 -2.0434 -1.8820 16105TIP3 OH2 4888 10.975 6.794 11.671 0.0056 0.0621 0.1774 16105TIP3 H1 4889 10.918 6.743 11.613 -0.7222 -0.7284 1.5229 16105TIP3 H2 4890 11.042 6.732 11.698 1.1621 0.8115 -0.8755 16106TIP3 OH2 4891 9.474 1.750 2.061 0.6646 -0.0023 0.0745 16106TIP3 H1 4892 9.472 1.679 1.997 -1.7311 0.0853 -0.0446 16106TIP3 H2 4893 9.544 1.808 2.030 1.3796 -1.3232 -0.9061 16107TIP3 OH2 4894 5.542 8.850 1.399 -0.1932 0.2890 -0.3284 16107TIP3 H1 4895 5.527 8.823 1.489 0.6854 -1.3838 -0.6443 16107TIP3 H2 4896 5.637 8.861 1.392 -0.0522 -1.2902 -1.4524 16108TIP3 OH2 4897 9.999 0.972 3.844 0.2077 0.2157 0.4265 16108TIP3 H1 4898 9.917 0.979 3.893 1.4558 0.9206 2.5788 16108TIP3 H2 4899 9.992 1.040 3.777 -0.3204 1.4424 1.6652 16109TIP3 OH2 4900 4.870 10.296 0.785 -0.2191 -0.5995 -0.3140 16109TIP3 H1 4901 4.836 10.206 0.782 0.8034 -1.0097 0.0630 16109TIP3 H2 4902 4.905 10.311 0.697 0.2536 -0.8371 -0.1713 16110TIP3 OH2 4903 2.597 9.475 9.382 -0.6169 -0.2114 0.0955 16110TIP3 H1 4904 2.673 9.432 9.341 -0.3922 2.2684 -2.3583 16110TIP3 H2 4905 2.605 9.453 9.475 1.7405 -2.0031 -0.4184 16111TIP3 OH2 4906 1.683 6.334 11.464 0.1353 -0.7443 -0.5847 16111TIP3 H1 4907 1.727 6.263 11.512 -1.6638 -1.5957 -0.1160 16111TIP3 H2 4908 1.638 6.384 11.532 0.2972 0.0536 -1.0628 16112TIP3 OH2 4909 3.091 11.742 3.588 0.2832 0.0072 -0.6139 16112TIP3 H1 4910 3.098 11.835 3.565 -1.0574 0.0032 -1.1240 16112TIP3 H2 4911 3.040 11.704 3.517 -0.5708 -0.8089 0.4085 16113TIP3 OH2 4912 8.027 2.201 11.525 -0.3363 0.2967 -0.0997 16113TIP3 H1 4913 8.101 2.141 11.529 -0.0609 0.5666 -0.9163 16113TIP3 H2 4914 8.008 2.222 11.616 -2.5348 -3.5339 0.5286 16114TIP3 OH2 4915 7.542 1.547 11.973 -0.0261 0.7036 0.2928 16114TIP3 H1 4916 7.603 1.600 12.025 -1.6870 1.3998 1.6484 16114TIP3 H2 4917 7.456 1.581 11.997 -0.9030 1.0077 -2.9452 16115TIP3 OH2 4918 2.069 4.999 12.316 -0.2756 -0.2924 -0.1487 16115TIP3 H1 4919 2.131 5.061 12.356 -1.5633 0.0988 1.3494 16115TIP3 H2 4920 2.054 4.933 12.384 -1.0191 -0.7218 -0.7206 16116TIP3 OH2 4921 11.520 7.929 13.103 -0.6182 -0.7629 -0.0826 16116TIP3 H1 4922 11.459 7.856 13.094 -0.7388 -0.7156 0.3595 16116TIP3 H2 4923 11.574 7.907 13.179 -0.5474 -0.4681 -0.0469 16117TIP3 OH2 4924 5.399 2.763 10.586 -0.2220 -0.0823 0.5294 16117TIP3 H1 4925 5.324 2.746 10.530 -1.6606 0.5046 2.1543 16117TIP3 H2 4926 5.374 2.726 10.671 1.6675 -0.5376 0.9297 16118TIP3 OH2 4927 6.992 0.654 1.074 -0.0104 -0.3501 0.3230 16118TIP3 H1 4928 6.942 0.657 1.156 -0.9306 0.8947 -0.2642 16118TIP3 H2 4929 7.016 0.562 1.065 -0.7381 -0.6795 1.4895 16119TIP3 OH2 4930 11.534 7.837 10.020 0.5191 -0.5455 0.6014 16119TIP3 H1 4931 11.537 7.771 9.951 0.4672 0.0396 0.0294 16119TIP3 H2 4932 11.457 7.889 9.999 1.2237 0.4250 0.3559 16120TIP3 OH2 4933 1.356 1.083 11.045 0.2531 0.4131 0.4183 16120TIP3 H1 4934 1.400 0.998 11.051 -3.0598 -1.4847 0.6417 16120TIP3 H2 4935 1.368 1.123 11.131 1.1141 -0.2311 0.6057 16121TIP3 OH2 4936 4.930 7.999 9.764 -0.0526 0.1704 0.2970 16121TIP3 H1 4937 4.971 8.037 9.687 -0.2142 0.7160 0.4764 16121TIP3 H2 4938 4.937 8.067 9.831 -0.4530 -0.0713 0.5863 16122TIP3 OH2 4939 3.394 10.207 2.117 0.2293 -0.2353 -0.7070 16122TIP3 H1 4940 3.352 10.121 2.123 0.6187 -0.3552 0.5868 16122TIP3 H2 4941 3.425 10.225 2.206 -0.9767 1.8133 -0.6366 16123TIP3 OH2 4942 6.071 4.490 1.435 0.0491 -0.5041 -0.2024 16123TIP3 H1 4943 6.094 4.397 1.426 -0.5316 -0.6622 -0.0413 16123TIP3 H2 4944 5.994 4.491 1.491 0.7965 0.1660 0.8343 16124TIP3 OH2 4945 3.592 11.120 10.136 0.1772 -0.6908 0.2334 16124TIP3 H1 4946 3.523 11.134 10.201 0.1367 -0.4368 0.1392 16124TIP3 H2 4947 3.673 11.121 10.186 0.0621 -1.8701 0.4708 16125TIP3 OH2 4948 4.376 5.128 10.369 -0.3784 -0.1566 0.3852 16125TIP3 H1 4949 4.290 5.156 10.340 -0.4460 -0.3195 0.4224 16125TIP3 H2 4950 4.396 5.183 10.445 -0.9469 -0.8700 1.0805 16126TIP3 OH2 4951 6.550 11.632 9.149 0.1338 -0.5161 -0.4498 16126TIP3 H1 4952 6.640 11.652 9.125 0.3571 1.5233 1.7614 16126TIP3 H2 4953 6.515 11.585 9.073 2.1014 1.3301 -2.6581 16127TIP3 OH2 4954 5.175 0.990 4.353 0.1888 0.4389 0.2334 16127TIP3 H1 4955 5.162 0.895 4.357 0.8314 0.3349 -0.0639 16127TIP3 H2 4956 5.205 1.007 4.264 0.0134 0.9320 0.2658 16128TIP3 OH2 4957 10.183 8.946 0.352 -0.4215 -0.0212 0.1015 16128TIP3 H1 4958 10.258 8.895 0.323 1.4671 2.1883 0.7930 16128TIP3 H2 4959 10.131 8.961 0.273 -0.4233 -1.9645 -0.3006 16129TIP3 OH2 4960 7.588 8.894 1.700 0.2045 -0.1061 -0.3993 16129TIP3 H1 4961 7.593 8.973 1.754 0.6988 -0.9135 0.7778 16129TIP3 H2 4962 7.494 8.879 1.687 0.0335 -0.4126 1.0423 16130TIP3 OH2 4963 10.441 4.020 2.039 0.1431 0.1030 0.0758 16130TIP3 H1 4964 10.451 4.113 2.017 0.1996 -0.0062 -0.3793 16130TIP3 H2 4965 10.521 3.979 2.005 -1.3866 -0.6772 -2.9896 16131TIP3 OH2 4966 3.985 6.338 10.497 0.3028 -0.1898 -0.1662 16131TIP3 H1 4967 3.932 6.417 10.511 0.4595 -0.0664 -0.2531 16131TIP3 H2 4968 3.928 6.266 10.521 -0.3739 -0.1406 -1.5166 16132TIP3 OH2 4969 5.067 0.873 9.049 0.1703 0.0103 -0.0988 16132TIP3 H1 4970 5.019 0.901 9.128 -0.0656 -1.8041 0.4511 16132TIP3 H2 4971 5.050 0.942 8.985 -1.0932 0.6631 0.8870 16133TIP3 OH2 4972 4.827 9.011 9.835 0.1869 -0.3609 0.2099 16133TIP3 H1 4973 4.817 9.097 9.792 0.7339 -0.7950 -0.8350 16133TIP3 H2 4974 4.908 8.975 9.797 0.7924 -0.7129 1.7467 16134TIP3 OH2 4975 1.635 5.764 2.457 0.0031 -0.5798 -0.9231 16134TIP3 H1 4976 1.572 5.703 2.494 -0.7154 -0.4603 -1.9054 16134TIP3 H2 4977 1.604 5.780 2.367 0.5827 0.6385 -0.9356 16135TIP3 OH2 4978 2.829 2.764 12.020 0.4335 0.2057 0.0571 16135TIP3 H1 4979 2.880 2.798 11.947 0.4149 -0.7862 -0.4334 16135TIP3 H2 4980 2.739 2.790 12.000 0.0931 -1.8428 -1.4065 16136TIP3 OH2 4981 2.892 10.572 0.907 0.0954 0.7240 0.2048 16136TIP3 H1 4982 2.977 10.606 0.933 0.7763 -1.3625 0.8803 16136TIP3 H2 4983 2.905 10.540 0.818 -0.5261 2.0852 -0.4070 16137TIP3 OH2 4984 1.443 10.428 9.167 -0.0798 -0.0546 -0.0176 16137TIP3 H1 4985 1.461 10.352 9.222 -0.3966 0.8480 1.3940 16137TIP3 H2 4986 1.468 10.503 9.221 -0.5777 0.8864 -1.0514 16138TIP3 OH2 4987 4.471 10.372 11.530 -0.7758 -0.7929 -0.5025 16138TIP3 H1 4988 4.413 10.447 11.539 1.2427 0.7736 -0.0921 16138TIP3 H2 4989 4.543 10.402 11.475 1.5710 -1.4443 1.9794 16139TIP3 OH2 4990 7.741 3.925 13.214 -0.6981 -0.4579 0.0601 16139TIP3 H1 4991 7.650 3.902 13.193 -0.0333 -1.0359 -2.4482 16139TIP3 H2 4992 7.763 3.994 13.152 1.0853 -1.4535 -0.4607 16140TIP3 OH2 4993 10.748 9.817 11.901 -0.1469 -0.0138 0.0089 16140TIP3 H1 4994 10.742 9.871 11.979 -0.7680 0.3570 -0.2845 16140TIP3 H2 4995 10.795 9.739 11.929 -0.3141 0.1390 0.7316 16141TIP3 OH2 4996 10.720 8.055 10.265 0.0508 0.3778 -0.6420 16141TIP3 H1 4997 10.814 8.067 10.275 0.3361 -0.8937 -1.6527 16141TIP3 H2 4998 10.689 8.032 10.352 0.7670 0.2518 -0.4178 16142TIP3 OH2 4999 9.220 0.273 2.442 0.5850 0.2935 0.1820 16142TIP3 H1 5000 9.161 0.326 2.494 -0.2747 0.4599 -0.9406 16142TIP3 H2 5001 9.195 0.289 2.352 0.8848 -1.3414 -0.2312 16143TIP3 OH2 5002 3.734 11.059 0.946 -0.2787 0.7751 -0.3548 16143TIP3 H1 5003 3.675 11.052 1.021 0.1628 -0.6110 -0.0977 16143TIP3 H2 5004 3.798 11.126 0.972 -0.9695 1.3401 -0.1008 16144TIP3 OH2 5005 9.404 5.201 11.287 -0.0707 -0.0702 0.4982 16144TIP3 H1 5006 9.443 5.114 11.300 -0.1494 0.0705 1.8674 16144TIP3 H2 5007 9.451 5.257 11.349 -1.0808 0.5353 0.7262 16145TIP3 OH2 5008 11.129 3.541 10.991 0.6486 0.3669 -0.5209 16145TIP3 H1 5009 11.076 3.606 11.037 0.2340 0.1953 -0.7482 16145TIP3 H2 5010 11.142 3.577 10.904 0.5488 0.2176 -0.5992 16146TIP3 OH2 5011 2.612 9.292 1.415 0.2892 -0.1292 -0.2411 16146TIP3 H1 5012 2.518 9.295 1.394 0.0847 -0.0872 0.6297 16146TIP3 H2 5013 2.632 9.198 1.420 0.3492 -0.1411 -0.6262 16147TIP3 OH2 5014 5.335 0.253 12.794 0.4131 -0.0897 0.6429 16147TIP3 H1 5015 5.274 0.196 12.747 1.0981 -0.0571 -0.3020 16147TIP3 H2 5016 5.281 0.294 12.862 -0.3326 -1.0128 0.6289 16148TIP3 OH2 5017 0.912 4.805 8.802 -0.6527 -0.1098 0.2380 16148TIP3 H1 5018 0.972 4.842 8.738 0.2467 -0.4233 0.8820 16148TIP3 H2 5019 0.904 4.713 8.777 -0.5881 -0.1496 0.3653 16149TIP3 OH2 5020 9.045 2.289 2.156 -0.5713 -0.3211 0.0137 16149TIP3 H1 5021 9.019 2.219 2.096 -1.0572 0.5918 -0.8676 16149TIP3 H2 5022 8.979 2.357 2.143 0.0389 0.4102 0.6664 16150TIP3 OH2 5023 7.669 0.638 12.877 0.2977 -0.6175 0.6029 16150TIP3 H1 5024 7.643 0.720 12.836 1.2095 -0.3112 0.6024 16150TIP3 H2 5025 7.738 0.604 12.820 0.5385 -0.9282 1.0725 16151TIP3 OH2 5026 5.511 3.335 12.054 0.1185 0.7236 -0.0317 16151TIP3 H1 5027 5.473 3.354 12.140 -1.1549 0.6583 -0.5620 16151TIP3 H2 5028 5.438 3.306 12.001 1.3882 -2.4358 -0.2576 16152TIP3 OH2 5029 1.302 2.302 10.478 -0.5169 0.0511 0.6668 16152TIP3 H1 5030 1.252 2.384 10.477 -1.0712 -0.2578 1.8298 16152TIP3 H2 5031 1.328 2.291 10.569 0.4079 -0.5617 0.3359 16153TIP3 OH2 5032 3.950 7.419 9.313 0.0615 -0.5643 0.1148 16153TIP3 H1 5033 3.954 7.426 9.218 0.9018 2.7420 0.2876 16153TIP3 H2 5034 3.860 7.442 9.336 -0.0076 -0.8770 0.1683 16154TIP3 OH2 5035 8.907 1.082 11.587 0.2962 -0.4703 0.4237 16154TIP3 H1 5036 8.987 1.091 11.534 -0.4824 -0.5505 -0.7945 16154TIP3 H2 5037 8.939 1.053 11.672 1.4415 -2.4824 -0.5996 16155TIP3 OH2 5038 11.322 9.441 10.824 0.3883 0.0774 0.2545 16155TIP3 H1 5039 11.414 9.417 10.830 0.2418 -1.0004 -1.2355 16155TIP3 H2 5040 11.308 9.461 10.731 -1.0679 -0.6988 0.2653 16156TIP3 OH2 5041 5.056 5.366 3.491 -0.1158 -1.0185 -0.6750 16156TIP3 H1 5042 5.076 5.459 3.488 -1.3571 -0.7658 -1.7936 16156TIP3 H2 5043 5.102 5.334 3.569 -1.6302 1.0081 1.1630 16157TIP3 OH2 5044 10.871 1.142 2.691 0.3856 0.7774 0.3562 16157TIP3 H1 5045 10.867 1.102 2.778 -0.2275 1.7447 0.7898 16157TIP3 H2 5046 10.813 1.218 2.697 -0.8991 0.0010 -1.3535 16158TIP3 OH2 5047 9.730 4.512 13.120 -0.0808 0.5668 0.2757 16158TIP3 H1 5048 9.712 4.423 13.091 0.2247 -0.2188 2.3189 16158TIP3 H2 5049 9.819 4.530 13.088 -0.3690 0.4084 -0.6640 16159TIP3 OH2 5050 4.787 5.488 10.628 -0.3617 0.7446 0.0518 16159TIP3 H1 5051 4.792 5.564 10.570 0.2339 -0.2914 -1.3316 16159TIP3 H2 5052 4.806 5.413 10.571 -3.4838 -0.7623 0.7724 16160TIP3 OH2 5053 3.020 10.729 3.573 -0.0507 -0.0047 -0.3284 16160TIP3 H1 5054 3.000 10.811 3.527 -4.9120 -0.0316 1.2122 16160TIP3 H2 5055 3.012 10.750 3.666 -1.4159 -2.1056 0.1193 16161TIP3 OH2 5056 6.243 11.585 8.824 -0.1667 0.3555 -0.5642 16161TIP3 H1 5057 6.190 11.589 8.904 -0.0967 2.3686 -0.5734 16161TIP3 H2 5058 6.267 11.493 8.816 1.6038 0.3511 2.9236 16162TIP3 OH2 5059 0.924 3.327 9.059 0.0226 0.0237 0.5964 16162TIP3 H1 5060 0.924 3.249 9.114 -1.7775 1.1970 2.4021 16162TIP3 H2 5061 0.836 3.329 9.021 -0.0456 1.2727 0.7736 16163TIP3 OH2 5062 10.319 8.729 2.555 0.0041 0.1687 -0.9497 16163TIP3 H1 5063 10.340 8.646 2.599 -0.9331 0.5494 0.2680 16163TIP3 H2 5064 10.225 8.724 2.538 -0.2550 1.3722 0.0257 16164TIP3 OH2 5065 2.380 1.876 2.233 -0.3232 0.1229 0.1607 16164TIP3 H1 5066 2.306 1.833 2.276 0.2873 -2.2073 -0.9092 16164TIP3 H2 5067 2.342 1.925 2.161 -0.8683 -1.2684 -0.5417 16165TIP3 OH2 5068 7.227 2.311 3.364 -0.2394 -0.2765 -0.1413 16165TIP3 H1 5069 7.297 2.312 3.429 -1.0958 0.3030 0.7926 16165TIP3 H2 5070 7.148 2.292 3.414 -1.4415 3.2278 -0.4415 16166TIP3 OH2 5071 9.012 4.551 -0.012 -0.0733 0.5141 0.2485 16166TIP3 H1 5072 9.046 4.463 -0.026 -0.8816 0.2257 0.0752 16166TIP3 H2 5073 9.058 4.583 0.066 -0.1212 -0.2298 0.5811 16167TIP3 OH2 5074 7.391 7.159 10.268 0.1773 0.4151 0.2639 16167TIP3 H1 5075 7.434 7.240 10.242 -1.2051 0.9056 -0.6068 16167TIP3 H2 5076 7.453 7.090 10.244 0.5881 1.1044 -0.7171 16168TIP3 OH2 5077 5.991 9.571 10.358 0.0612 0.3772 0.1001 16168TIP3 H1 5078 5.958 9.644 10.410 0.4472 0.2940 0.4628 16168TIP3 H2 5079 5.925 9.502 10.367 -0.5053 0.8160 -0.5734 16169TIP3 OH2 5080 0.459 6.570 10.636 -0.1905 0.2335 -0.1046 16169TIP3 H1 5081 0.382 6.521 10.664 -0.5970 0.2456 -1.1580 16169TIP3 H2 5082 0.486 6.527 10.554 1.2470 -0.1143 0.5093 16170TIP3 OH2 5083 9.327 2.943 10.314 0.4242 -0.3103 0.1425 16170TIP3 H1 5084 9.292 3.001 10.382 1.1098 -0.7663 0.9137 16170TIP3 H2 5085 9.271 2.866 10.316 -0.7908 0.5025 -1.2239 16171TIP3 OH2 5086 5.740 8.970 0.817 -0.0434 -0.2450 0.2708 16171TIP3 H1 5087 5.675 8.944 0.752 -1.8500 0.7876 1.5881 16171TIP3 H2 5088 5.743 8.897 0.879 0.2166 -0.3709 0.1144 16172TIP3 OH2 5089 4.107 8.883 2.473 0.0187 -0.1885 0.2520 16172TIP3 H1 5090 4.089 8.887 2.567 1.1176 0.0489 0.4689 16172TIP3 H2 5091 4.043 8.821 2.439 -0.8952 0.2965 1.0242 16173TIP3 OH2 5092 10.962 6.631 2.567 -0.4193 -0.2214 0.1902 16173TIP3 H1 5093 10.891 6.662 2.623 -0.4303 -1.5573 0.9524 16173TIP3 H2 5094 10.986 6.707 2.515 -1.1839 0.7439 1.2049 16174TIP3 OH2 5095 8.881 1.024 2.474 -0.5871 0.2493 -0.6129 16174TIP3 H1 5096 8.867 0.959 2.405 2.6720 0.4073 -1.6232 16174TIP3 H2 5097 8.819 1.094 2.454 -0.9932 -0.5394 -2.2889 16175TIP3 OH2 5098 10.973 2.511 9.978 0.0211 -0.1664 -0.2245 16175TIP3 H1 5099 11.000 2.440 9.920 -1.0612 0.4780 -1.6075 16175TIP3 H2 5100 10.885 2.486 10.006 0.0110 0.1729 0.0491 16176TIP3 OH2 5101 5.447 6.070 10.687 -0.5475 -0.0578 0.3440 16176TIP3 H1 5102 5.360 6.093 10.721 -1.0337 -0.2074 -0.7596 16176TIP3 H2 5103 5.475 5.996 10.742 -1.1883 -0.1217 0.5957 16177TIP3 OH2 5104 11.192 9.016 4.125 -1.2988 -0.3336 0.4444 16177TIP3 H1 5105 11.180 9.082 4.194 -0.9785 -0.2318 0.4025 16177TIP3 H2 5106 11.179 8.933 4.170 0.2997 -0.3432 0.9558 16178TIP3 OH2 5107 5.420 10.884 11.917 0.3407 -0.0220 0.0491 16178TIP3 H1 5108 5.355 10.862 11.850 1.0286 -0.7444 -0.3894 16178TIP3 H2 5109 5.499 10.837 11.891 0.3594 -1.1010 1.8597 16179TIP3 OH2 5110 0.205 6.077 1.982 -0.2074 0.0692 -0.3162 16179TIP3 H1 5111 0.110 6.076 1.996 -0.3986 0.3919 -1.5050 16179TIP3 H2 5112 0.237 6.001 2.031 -0.9823 0.3680 0.6877 16180TIP3 OH2 5113 5.154 5.704 10.175 -0.3225 0.7420 -0.6065 16180TIP3 H1 5114 5.165 5.609 10.165 0.2123 0.8099 -0.6812 16180TIP3 H2 5115 5.064 5.714 10.205 -0.7016 0.2705 -1.5290 16181TIP3 OH2 5116 4.814 6.398 11.141 -0.3339 0.0565 0.4038 16181TIP3 H1 5117 4.886 6.338 11.159 0.0401 0.3620 -0.0393 16181TIP3 H2 5118 4.847 6.484 11.168 0.3213 0.5649 -1.8089 16182TIP3 OH2 5119 9.390 7.521 1.020 -0.1767 0.1194 -0.2278 16182TIP3 H1 5120 9.447 7.453 0.985 -0.7434 -0.2025 -0.5436 16182TIP3 H2 5121 9.308 7.476 1.039 -1.6535 1.2352 -3.3179 16183TIP3 OH2 5122 10.070 0.583 9.258 0.6493 0.1304 0.0210 16183TIP3 H1 5123 10.165 0.597 9.268 0.9618 -2.0125 0.7785 16183TIP3 H2 5124 10.055 0.497 9.298 -1.4821 0.0032 -0.9231 16184TIP3 OH2 5125 11.488 3.386 3.316 0.3159 0.4376 -0.0232 16184TIP3 H1 5126 11.492 3.294 3.290 -0.6077 0.2941 0.3189 16184TIP3 H2 5127 11.533 3.389 3.400 0.0914 0.2475 0.1032 16185TIP3 OH2 5128 9.038 11.201 2.231 -0.1408 0.5443 -0.2873 16185TIP3 H1 5129 9.078 11.151 2.301 -0.8214 0.6840 0.2157 16185TIP3 H2 5130 9.093 11.185 2.155 0.9771 0.9113 0.4294 16186TIP3 OH2 5131 6.874 1.622 1.395 -0.3646 -0.8615 0.0860 16186TIP3 H1 5132 6.790 1.598 1.435 -0.9566 1.3017 0.2576 16186TIP3 H2 5133 6.858 1.707 1.356 1.4628 -0.9297 -0.8935 16187TIP3 OH2 5134 11.777 2.414 10.004 0.2626 0.5656 -0.1315 16187TIP3 H1 5135 11.707 2.410 9.939 0.2400 -0.0629 -0.0774 16187TIP3 H2 5136 11.737 2.382 10.085 0.6378 0.1013 -0.1263 16188TIP3 OH2 5137 6.306 11.306 9.826 0.0336 -0.3456 -0.4920 16188TIP3 H1 5138 6.338 11.374 9.767 -1.7359 2.1665 1.2110 16188TIP3 H2 5139 6.225 11.275 9.785 -1.8807 2.2843 0.9570 16189TIP3 OH2 5140 11.704 7.363 10.549 -0.1703 -0.1475 0.2684 16189TIP3 H1 5141 11.798 7.353 10.536 0.2162 -1.1334 3.1258 16189TIP3 H2 5142 11.665 7.289 10.502 0.7863 -1.4905 1.4891 16190TIP3 OH2 5143 0.762 8.195 10.552 -0.0070 -0.1370 -0.0095 16190TIP3 H1 5144 0.774 8.170 10.644 1.2081 -0.3599 -0.2202 16190TIP3 H2 5145 0.721 8.117 10.512 -0.0808 -0.2220 0.2298 16191TIP3 OH2 5146 5.639 10.436 9.976 0.1808 -0.2456 -0.2934 16191TIP3 H1 5147 5.676 10.392 9.899 0.3992 0.6209 -0.6997 16191TIP3 H2 5148 5.591 10.510 9.939 -1.5084 -1.0259 0.2618 16192TIP3 OH2 5149 5.788 4.694 10.457 -0.4975 0.1013 0.1863 16192TIP3 H1 5150 5.859 4.634 10.478 -0.3576 0.4143 0.6115 16192TIP3 H2 5151 5.827 4.759 10.399 0.0320 1.3034 1.8324 16193TIP3 OH2 5152 1.014 5.967 4.817 0.4128 -0.3916 -0.3318 16193TIP3 H1 5153 1.068 6.031 4.770 -0.4418 0.8083 0.2727 16193TIP3 H2 5154 0.946 6.020 4.859 -0.1704 -1.6848 0.3872 16194TIP3 OH2 5155 10.666 9.120 1.332 -0.4066 0.5000 0.3236 16194TIP3 H1 5156 10.720 9.189 1.295 1.1923 -0.5468 0.5819 16194TIP3 H2 5157 10.707 9.100 1.417 -0.4398 -1.1584 -0.0086 16195TIP3 OH2 5158 5.074 10.835 0.061 -0.4944 -0.6331 -0.6640 16195TIP3 H1 5159 5.030 10.789 -0.011 0.1116 -2.1895 -0.0908 16195TIP3 H2 5160 5.164 10.802 0.059 0.1809 1.1320 -0.6893 16196TIP3 OH2 5161 3.754 9.309 0.733 -0.5445 0.3379 -0.9033 16196TIP3 H1 5162 3.793 9.393 0.757 1.2198 -1.1142 1.8533 16196TIP3 H2 5163 3.824 9.262 0.688 -0.5936 -0.6040 -0.0329 16197TIP3 OH2 5164 1.548 5.203 10.446 -0.4651 -0.3028 -0.0873 16197TIP3 H1 5165 1.592 5.201 10.531 -0.3285 -2.0145 -0.1706 16197TIP3 H2 5166 1.603 5.150 10.388 1.1394 3.2539 -2.1663 16198TIP3 OH2 5167 3.374 2.684 8.288 0.1051 0.1935 0.2329 16198TIP3 H1 5168 3.325 2.763 8.308 0.3179 0.3929 -0.0180 16198TIP3 H2 5169 3.328 2.646 8.213 1.0203 1.0263 -0.7879 16199TIP3 OH2 5170 6.391 2.050 9.449 -0.1074 -0.3055 -0.3884 16199TIP3 H1 5171 6.372 2.062 9.356 0.2562 -1.0260 -0.5590 16199TIP3 H2 5172 6.374 1.958 9.466 0.7189 -0.3902 0.0454 16200TIP3 OH2 5173 3.254 3.528 11.206 -0.5213 -0.1829 -0.9155 16200TIP3 H1 5174 3.213 3.442 11.217 -0.9721 0.2722 1.6674 16200TIP3 H2 5175 3.348 3.510 11.209 -0.6095 -0.6315 -0.7040 16201TIP3 OH2 5176 10.571 2.724 3.409 -0.1759 -0.7025 0.5224 16201TIP3 H1 5177 10.480 2.736 3.435 0.3833 1.0583 1.8811 16201TIP3 H2 5178 10.578 2.771 3.326 -0.1529 0.6180 1.2488 16202TIP3 OH2 5179 7.517 1.121 1.292 -0.0436 -0.7664 -0.1347 16202TIP3 H1 5180 7.532 1.027 1.292 -0.2939 -0.8339 -1.8683 16202TIP3 H2 5181 7.598 1.159 1.258 0.8244 -0.1462 2.3776 16203TIP3 OH2 5182 3.318 8.563 3.807 0.4464 -0.2060 -0.2256 16203TIP3 H1 5183 3.229 8.538 3.835 1.1065 -1.5365 0.8124 16203TIP3 H2 5184 3.339 8.502 3.736 0.2990 0.5452 -0.9303 16204TIP3 OH2 5185 0.290 11.402 1.014 -0.2032 -0.0824 0.1350 16204TIP3 H1 5186 0.220 11.418 1.078 0.4022 -1.1656 1.1286 16204TIP3 H2 5187 0.351 11.345 1.061 0.4229 -0.6512 -1.3321 16205TIP3 OH2 5188 5.818 1.684 9.936 0.5405 -0.5405 0.0571 16205TIP3 H1 5189 5.786 1.773 9.950 -0.3315 -0.9308 0.6471 16205TIP3 H2 5190 5.743 1.628 9.957 1.4322 -1.4678 0.8840 16206TIP3 OH2 5191 3.031 2.272 1.330 -1.1396 0.6871 0.0895 16206TIP3 H1 5192 3.017 2.200 1.269 -1.3639 1.4035 -0.7055 16206TIP3 H2 5193 2.946 2.313 1.340 -1.2389 0.2146 1.3624 16207TIP3 OH2 5194 5.337 6.580 0.589 0.9299 -0.2709 -0.6526 16207TIP3 H1 5195 5.367 6.638 0.658 1.9363 -0.4198 -0.9438 16207TIP3 H2 5196 5.248 6.558 0.613 1.2248 -0.2379 0.5427 16208TIP3 OH2 5197 4.583 7.490 3.075 -0.5770 -0.2448 -1.2149 16208TIP3 H1 5198 4.512 7.542 3.037 -0.2018 0.4915 -0.9132 16208TIP3 H2 5199 4.662 7.542 3.059 -0.4526 0.3122 0.9663 16209TIP3 OH2 5200 8.487 4.425 8.423 0.9917 0.0131 -0.2484 16209TIP3 H1 5201 8.500 4.397 8.514 -0.3967 -0.4880 -0.1880 16209TIP3 H2 5202 8.518 4.351 8.371 -0.7078 -0.8335 -0.1169 16210TIP3 OH2 5203 6.966 11.666 9.288 -0.2774 -0.2094 -0.1173 16210TIP3 H1 5204 6.961 11.761 9.299 0.4871 -0.2455 0.5938 16210TIP3 H2 5205 6.927 11.650 9.202 1.4104 0.9713 -1.1615 16211TIP3 OH2 5206 4.576 3.382 11.040 -0.3863 0.0276 -0.0592 16211TIP3 H1 5207 4.493 3.430 11.047 -0.9205 -0.9438 0.4788 16211TIP3 H2 5208 4.564 3.324 10.965 -0.1430 -0.0224 -0.0587 16212TIP3 OH2 5209 6.588 3.737 0.286 0.4099 -0.6089 0.1170 16212TIP3 H1 5210 6.583 3.733 0.381 -1.8147 0.4479 0.1034 16212TIP3 H2 5211 6.626 3.823 0.268 -1.0662 0.0551 0.0671 16213TIP3 OH2 5212 6.968 3.508 3.518 0.0878 -0.1371 0.5251 16213TIP3 H1 5213 7.060 3.488 3.532 0.3037 -0.7318 -1.4439 16213TIP3 H2 5214 6.965 3.550 3.433 -1.5522 -0.9759 0.1160 16214TIP3 OH2 5215 11.438 5.016 8.216 -0.3645 -0.1160 -0.4085 16214TIP3 H1 5216 11.504 5.073 8.176 1.2667 -1.2980 0.4623 16214TIP3 H2 5217 11.464 4.927 8.190 -1.4363 -0.6343 0.2285 16215TIP3 OH2 5218 0.326 1.503 2.993 -0.7741 -0.5542 0.2738 16215TIP3 H1 5219 0.382 1.488 3.069 1.9705 -0.6930 -1.6119 16215TIP3 H2 5220 0.271 1.425 2.987 0.6030 -1.6097 0.8435 16216TIP3 OH2 5221 11.797 2.774 3.542 0.0827 -0.0884 0.1941 16216TIP3 H1 5222 11.705 2.799 3.529 0.3772 0.9778 0.0597 16216TIP3 H2 5223 11.844 2.857 3.546 1.2638 -0.6366 -1.2778 16217TIP3 OH2 5224 3.792 0.796 11.518 -0.4554 -0.2134 -0.4936 16217TIP3 H1 5225 3.749 0.743 11.451 -2.2567 -0.0268 0.4488 16217TIP3 H2 5226 3.861 0.739 11.553 -1.5413 -1.5073 -0.3687 16218TIP3 OH2 5227 4.081 5.743 4.351 -0.3964 -0.2547 -0.1132 16218TIP3 H1 5228 4.045 5.674 4.295 -0.5494 -1.7723 1.7663 16218TIP3 H2 5229 4.163 5.707 4.384 0.9832 1.6193 -1.2461 16219TIP3 OH2 5230 6.544 4.114 12.172 -0.1586 0.3655 -0.0020 16219TIP3 H1 5231 6.504 4.037 12.211 -1.3122 1.2286 0.5818 16219TIP3 H2 5232 6.502 4.123 12.087 -0.1205 0.4142 -0.0159 16220TIP3 OH2 5233 11.696 6.876 2.764 -0.1957 0.1882 0.1529 16220TIP3 H1 5234 11.756 6.857 2.692 -0.0592 1.0639 0.0229 16220TIP3 H2 5235 11.612 6.893 2.721 -0.7549 -1.7738 0.3795 16221TIP3 OH2 5236 2.755 10.839 8.944 -0.2249 -0.6873 -0.1465 16221TIP3 H1 5237 2.732 10.818 9.035 -1.7141 -0.3818 -0.4294 16221TIP3 H2 5238 2.796 10.759 8.911 1.4548 -0.4191 1.1182 16222TIP3 OH2 5239 2.274 9.889 1.400 -0.1292 -0.1134 0.5523 16222TIP3 H1 5240 2.321 9.916 1.478 0.5902 1.4756 -0.3863 16222TIP3 H2 5241 2.256 9.970 1.352 0.6056 -1.1064 -1.5662 16223TIP3 OH2 5242 6.870 10.198 11.187 -0.2694 0.4900 0.1144 16223TIP3 H1 5243 6.893 10.154 11.269 -1.1399 2.1205 1.2966 16223TIP3 H2 5244 6.827 10.279 11.215 -2.1393 0.2939 -1.9616 16224TIP3 OH2 5245 2.216 4.049 3.705 0.1648 0.2287 0.4040 16224TIP3 H1 5246 2.143 3.988 3.710 0.6691 -0.3237 1.1273 16224TIP3 H2 5247 2.250 4.039 3.616 0.5007 -0.8565 0.6420 16225TIP3 OH2 5248 1.468 2.324 12.426 -1.0191 -0.1378 -0.1012 16225TIP3 H1 5249 1.532 2.392 12.403 -0.7999 -0.0640 0.7074 16225TIP3 H2 5250 1.516 2.264 12.482 -2.1840 1.0357 2.2973 16226TIP3 OH2 5251 7.766 7.343 2.968 0.0594 0.1656 0.1613 16226TIP3 H1 5252 7.701 7.276 2.949 -0.4064 0.4485 0.7294 16226TIP3 H2 5253 7.816 7.308 3.041 -0.3864 0.5644 0.6647 16227TIP3 OH2 5254 3.019 11.165 8.374 0.4225 0.0259 0.1073 16227TIP3 H1 5255 2.967 11.239 8.343 2.0683 0.8338 -0.8599 16227TIP3 H2 5256 3.075 11.202 8.442 1.9351 -0.0601 -1.0392 16228TIP3 OH2 5257 0.704 3.715 1.046 -0.1535 -0.0376 0.0389 16228TIP3 H1 5258 0.788 3.706 1.002 -0.6434 0.0387 -0.9304 16228TIP3 H2 5259 0.666 3.627 1.045 0.3085 -0.2705 1.3105 16229TIP3 OH2 5260 10.774 3.170 0.634 0.0740 -0.6231 0.2321 16229TIP3 H1 5261 10.797 3.079 0.614 -0.0261 -0.3564 -1.2157 16229TIP3 H2 5262 10.769 3.212 0.549 0.5165 0.8526 0.9086 16230TIP3 OH2 5263 3.935 2.513 9.533 -0.1391 -0.2834 -0.3422 16230TIP3 H1 5264 4.000 2.443 9.528 -0.0710 -0.1999 -0.6818 16230TIP3 H2 5265 3.870 2.482 9.596 -0.7141 -1.1633 -1.3478 16231TIP3 OH2 5266 0.104 2.130 0.627 -0.1343 -0.2252 -0.3626 16231TIP3 H1 5267 0.188 2.155 0.665 -0.8655 -0.2475 1.3311 16231TIP3 H2 5268 0.116 2.039 0.601 1.1949 0.5226 -2.6853 16232TIP3 OH2 5269 8.309 3.703 0.871 0.0349 -0.0212 0.2049 16232TIP3 H1 5270 8.242 3.669 0.812 0.5319 2.4653 -1.9487 16232TIP3 H2 5271 8.272 3.692 0.959 -2.6297 0.1185 -0.8173 16233TIP3 OH2 5272 1.021 1.319 11.739 -0.1826 -0.0413 -0.4183 16233TIP3 H1 5273 0.990 1.228 11.738 0.8596 -0.4109 -0.4699 16233TIP3 H2 5274 1.017 1.346 11.647 -2.0463 0.5355 -0.2033 16234TIP3 OH2 5275 3.307 9.963 2.335 0.2638 -0.6439 0.2216 16234TIP3 H1 5276 3.385 10.009 2.366 0.3195 -0.7541 0.2420 16234TIP3 H2 5277 3.235 10.003 2.384 0.1502 0.3749 -0.7349 16235TIP3 OH2 5278 9.637 2.578 12.609 0.0748 -0.0904 -0.4745 16235TIP3 H1 5279 9.631 2.591 12.515 0.9111 -0.5153 -0.5868 16235TIP3 H2 5280 9.628 2.484 12.622 -2.3491 0.1365 0.0747 16236TIP3 OH2 5281 9.132 0.200 1.834 0.0167 0.0579 0.4651 16236TIP3 H1 5282 9.121 0.200 1.929 1.0893 -0.2046 0.5957 16236TIP3 H2 5283 9.086 0.278 1.804 -1.1840 -0.3829 1.0863 16237TIP3 OH2 5284 9.268 4.915 10.389 0.1668 -0.4540 0.1190 16237TIP3 H1 5285 9.327 4.876 10.454 0.1742 0.8872 0.9515 16237TIP3 H2 5286 9.181 4.899 10.424 0.2159 2.0497 1.5908 16238TIP3 OH2 5287 6.430 11.376 10.592 -0.4845 0.1167 0.1930 16238TIP3 H1 5288 6.472 11.400 10.675 -0.5182 -1.0839 0.5871 16238TIP3 H2 5289 6.370 11.304 10.616 0.8671 -1.5586 -1.1501 16239TIP3 OH2 5290 0.728 11.615 4.082 0.1638 -0.1461 -0.5374 16239TIP3 H1 5291 0.779 11.535 4.070 0.7014 0.2681 -1.0514 16239TIP3 H2 5292 0.753 11.671 4.009 2.1886 1.7559 1.4665 16240TIP3 OH2 5293 9.009 3.973 12.061 -0.5032 0.0374 0.3695 16240TIP3 H1 5294 9.081 3.932 12.110 -1.4849 -0.5714 1.3384 16240TIP3 H2 5295 8.938 3.909 12.064 -0.7265 0.1516 -1.5553 16241TIP3 OH2 5296 4.080 9.450 3.739 0.4838 -0.3089 0.1552 16241TIP3 H1 5297 4.020 9.414 3.673 -0.7563 3.7065 -1.1993 16241TIP3 H2 5298 4.035 9.438 3.822 -1.5957 1.1818 -0.6735 16242TIP3 OH2 5299 4.058 10.258 12.722 0.0799 -0.0084 0.2120 16242TIP3 H1 5300 3.981 10.204 12.741 -1.7622 2.1631 -0.6638 16242TIP3 H2 5301 4.125 10.195 12.695 -0.7156 -2.1556 2.8209 16243TIP3 OH2 5302 7.916 8.317 1.327 -1.0473 0.1793 -0.2682 16243TIP3 H1 5303 7.882 8.407 1.330 -2.3055 -0.2843 1.0429 16243TIP3 H2 5304 7.939 8.297 1.418 -0.3825 -0.6906 -0.6127 16244TIP3 OH2 5305 9.569 2.255 9.570 0.4139 0.5888 0.1468 16244TIP3 H1 5306 9.496 2.252 9.632 -0.1706 1.9665 -0.4244 16244TIP3 H2 5307 9.631 2.318 9.608 -0.5859 2.5353 -1.2403 16245TIP3 OH2 5308 0.214 5.092 9.084 0.3428 0.4882 0.1661 16245TIP3 H1 5309 0.160 5.067 9.159 0.8395 -1.4744 -0.0657 16245TIP3 H2 5310 0.155 5.141 9.027 -0.8975 -0.6482 0.4349 16246TIP3 OH2 5311 7.835 11.356 0.643 -0.5577 0.4594 0.5349 16246TIP3 H1 5312 7.797 11.301 0.711 0.4741 -0.9454 0.0094 16246TIP3 H2 5313 7.877 11.295 0.582 0.1879 1.7937 -0.3490 16247TIP3 OH2 5314 11.395 10.131 8.102 0.1682 -0.3396 -0.9502 16247TIP3 H1 5315 11.426 10.184 8.028 -1.8344 0.7080 -1.0965 16247TIP3 H2 5316 11.330 10.186 8.146 -0.0496 -1.6733 0.4952 16248TIP3 OH2 5317 1.664 8.778 0.569 0.0295 -0.8607 0.0077 16248TIP3 H1 5318 1.648 8.818 0.654 0.2395 1.0428 -0.7914 16248TIP3 H2 5319 1.578 8.776 0.527 0.2290 0.0807 -0.4765 16249TIP3 OH2 5320 0.914 7.261 10.474 0.4537 0.3099 -0.1617 16249TIP3 H1 5321 0.941 7.295 10.560 -2.5290 -0.0957 1.0682 16249TIP3 H2 5322 0.920 7.337 10.416 2.1209 0.7055 0.4761 16250TIP3 OH2 5323 1.396 2.501 1.090 -0.1154 0.5103 0.7934 16250TIP3 H1 5324 1.469 2.543 1.044 -0.7346 1.7273 0.8877 16250TIP3 H2 5325 1.438 2.442 1.152 0.7595 -0.2640 -0.4822 16251TIP3 OH2 5326 9.669 4.438 3.144 0.3603 -0.3118 -0.3754 16251TIP3 H1 5327 9.725 4.486 3.204 -0.5266 1.2281 -0.7438 16251TIP3 H2 5328 9.730 4.386 3.090 1.2737 -0.1855 0.5167 16252TIP3 OH2 5329 4.737 5.858 9.887 0.4051 0.1038 0.5235 16252TIP3 H1 5330 4.801 5.907 9.939 -0.7183 1.9953 0.2173 16252TIP3 H2 5331 4.745 5.893 9.799 -0.0529 -0.6627 0.1646 16253TIP3 OH2 5332 7.958 8.362 8.521 0.6658 -0.0483 0.0282 16253TIP3 H1 5333 7.890 8.412 8.475 -0.8656 -1.6241 0.4543 16253TIP3 H2 5334 7.909 8.307 8.583 2.2700 -1.7257 -0.1021 16254TIP3 OH2 5335 9.939 2.725 3.838 0.1752 -0.1001 0.4761 16254TIP3 H1 5336 9.848 2.744 3.818 0.1015 0.3370 1.1868 16254TIP3 H2 5337 9.937 2.641 3.884 0.1952 -0.3839 -0.0367 16255TIP3 OH2 5338 0.708 1.356 9.646 -0.2479 -0.0833 -0.0308 16255TIP3 H1 5339 0.706 1.267 9.681 0.9486 0.2542 0.9471 16255TIP3 H2 5340 0.781 1.398 9.690 -0.6471 1.3300 -0.6486 16256TIP3 OH2 5341 5.991 3.231 10.520 -0.5126 0.1150 0.1364 16256TIP3 H1 5342 6.018 3.141 10.502 -0.7013 -0.1196 1.0096 16256TIP3 H2 5343 6.049 3.285 10.465 1.0696 -0.4244 1.2248 16257TIP3 OH2 5344 7.308 2.028 11.848 -0.2897 0.1104 -0.0816 16257TIP3 H1 5345 7.288 2.119 11.826 -0.0134 0.1448 -0.1937 16257TIP3 H2 5346 7.392 2.032 11.893 0.1551 -0.1809 -0.8649 16258TIP3 OH2 5347 1.295 7.617 3.002 0.2993 -0.0606 -0.0185 16258TIP3 H1 5348 1.382 7.603 2.965 -0.1403 0.3220 -1.2195 16258TIP3 H2 5349 1.304 7.590 3.094 1.5485 -0.4845 -0.2462 16259TIP3 OH2 5350 3.943 9.091 8.916 0.2125 -0.2624 -1.2019 16259TIP3 H1 5351 3.883 9.152 8.873 -0.3984 -0.5623 -0.7837 16259TIP3 H2 5352 3.948 9.017 8.856 -2.8960 -1.9845 0.4486 16260TIP3 OH2 5353 1.124 7.004 0.563 0.5973 0.1373 0.5477 16260TIP3 H1 5354 1.216 6.983 0.579 0.6225 -1.0626 -0.9931 16260TIP3 H2 5355 1.117 7.098 0.582 1.7342 -0.0749 2.3032 16261TIP3 OH2 5356 5.260 4.694 10.162 -0.2191 0.0273 0.6591 16261TIP3 H1 5357 5.230 4.607 10.191 -0.4085 -0.0811 0.1370 16261TIP3 H2 5358 5.179 4.745 10.154 -0.2956 -0.3006 -0.8779 16262TIP3 OH2 5359 2.116 6.184 8.986 -0.1018 -0.2584 -0.1464 16262TIP3 H1 5360 2.076 6.254 8.934 2.6789 1.0438 -0.7629 16262TIP3 H2 5361 2.168 6.134 8.923 0.4309 -0.9368 0.7969 16263TIP3 OH2 5362 6.588 7.581 12.899 0.0717 -0.1474 0.4560 16263TIP3 H1 5363 6.513 7.543 12.947 -1.0233 -0.3094 -1.2953 16263TIP3 H2 5364 6.563 7.672 12.886 1.0248 0.2716 1.4001 16264TIP3 OH2 5365 9.851 11.283 11.463 0.4307 0.6278 0.3414 16264TIP3 H1 5366 9.929 11.338 11.459 1.0652 -0.1253 1.5520 16264TIP3 H2 5367 9.868 11.211 11.404 -0.2656 1.5246 -1.0020 16265TIP3 OH2 5368 0.272 4.562 11.018 -0.2972 -0.4002 -0.3586 16265TIP3 H1 5369 0.229 4.552 11.103 -1.2347 -1.6715 -0.9540 16265TIP3 H2 5370 0.287 4.473 10.987 0.9727 0.0393 -1.0873 16266TIP3 OH2 5371 3.094 11.601 9.445 0.3368 -0.2876 0.4264 16266TIP3 H1 5372 3.127 11.682 9.486 -0.3294 -0.4684 1.3785 16266TIP3 H2 5373 3.028 11.631 9.383 1.6838 0.0215 -0.8856 16267TIP3 OH2 5374 1.723 11.435 8.712 -0.2511 0.6547 -0.3811 16267TIP3 H1 5375 1.666 11.399 8.644 1.8528 1.0387 -2.4982 16267TIP3 H2 5376 1.768 11.359 8.748 -1.5385 0.4243 0.8011 16268TIP3 OH2 5377 7.001 8.958 11.699 0.3305 0.1531 0.1795 16268TIP3 H1 5378 7.033 8.874 11.665 -1.3469 -0.1761 -0.6916 16268TIP3 H2 5379 6.953 8.934 11.778 0.1108 0.3279 0.0982 16269TIP3 OH2 5380 9.375 10.388 12.179 -0.3248 -0.1836 0.4636 16269TIP3 H1 5381 9.413 10.465 12.137 -0.0069 -0.1253 0.8454 16269TIP3 H2 5382 9.431 10.316 12.151 -1.8859 -0.6652 -1.6643 16270TIP3 OH2 5383 11.807 9.166 2.755 -0.3174 0.4879 -0.0957 16270TIP3 H1 5384 11.803 9.133 2.665 0.5651 1.0030 -0.3368 16270TIP3 H2 5385 11.766 9.097 2.808 -0.3523 -0.0634 -0.8295 16271TIP3 OH2 5386 0.252 9.542 0.178 -0.6338 -0.1275 -0.4559 16271TIP3 H1 5387 0.235 9.471 0.116 -0.1032 0.9140 -1.8420 16271TIP3 H2 5388 0.254 9.499 0.263 -1.1650 -1.6407 -1.1713 16272TIP3 OH2 5389 11.275 7.797 10.220 0.1880 -0.2439 1.0197 16272TIP3 H1 5390 11.307 7.852 10.292 -0.4456 0.8228 0.5170 16272TIP3 H2 5391 11.343 7.731 10.209 2.0217 1.6210 0.3552 16273TIP3 OH2 5392 11.801 -0.013 8.129 0.1817 0.1235 0.2421 16273TIP3 H1 5393 11.857 0.062 8.111 -0.2414 0.1035 -1.2940 16273TIP3 H2 5394 11.723 0.024 8.170 -0.0129 0.5325 -0.4819 16274TIP3 OH2 5395 7.989 2.942 1.606 0.1318 -0.0403 -0.7467 16274TIP3 H1 5396 7.916 2.986 1.563 -1.5799 -1.7379 0.3105 16274TIP3 H2 5397 7.971 2.949 1.699 0.6847 -1.5117 -0.4994 16275TIP3 OH2 5398 1.979 5.323 0.941 0.7218 -0.1963 -0.1061 16275TIP3 H1 5399 2.030 5.400 0.966 1.3972 -0.7498 0.2579 16275TIP3 H2 5400 2.045 5.256 0.921 0.1421 -0.7364 -0.2439 16276TIP3 OH2 5401 2.267 6.971 1.041 -0.1870 0.0496 -0.5755 16276TIP3 H1 5402 2.217 7.044 1.078 0.7858 0.9575 -0.9791 16276TIP3 H2 5403 2.341 6.961 1.100 0.3500 0.2359 -1.2020 16277TIP3 OH2 5404 3.938 7.433 0.508 -0.4066 -0.2446 -0.1287 16277TIP3 H1 5405 3.994 7.506 0.535 -0.0685 -0.5458 -0.0184 16277TIP3 H2 5406 3.854 7.475 0.486 -0.9978 -0.0281 2.2059 16278TIP3 OH2 5407 3.878 4.576 11.632 0.3628 0.2323 0.0328 16278TIP3 H1 5408 3.853 4.551 11.543 1.1253 0.2718 -0.2021 16278TIP3 H2 5409 3.795 4.586 11.678 -0.1837 2.6435 -1.3047 16279TIP3 OH2 5410 1.878 2.022 9.065 0.2527 -0.6709 0.3231 16279TIP3 H1 5411 1.971 2.003 9.077 0.4068 0.0381 0.2993 16279TIP3 H2 5412 1.841 1.940 9.033 0.9865 -0.7816 -0.2868 16280TIP3 OH2 5413 10.675 0.056 1.097 0.1789 0.6488 0.5781 16280TIP3 H1 5414 10.632 -0.012 1.044 0.3411 -1.3810 2.8444 16280TIP3 H2 5415 10.608 0.082 1.161 1.0805 0.2349 1.7401 16281TIP3 OH2 5416 7.487 2.642 2.393 0.1576 0.1831 0.1707 16281TIP3 H1 5417 7.405 2.678 2.426 0.1999 1.8159 -1.3828 16281TIP3 H2 5418 7.462 2.589 2.317 0.3234 -1.4170 1.1820 16282TIP3 OH2 5419 9.681 8.297 9.964 -0.0080 -0.7222 0.1580 16282TIP3 H1 5420 9.696 8.264 10.053 -1.8127 -0.7238 0.4911 16282TIP3 H2 5421 9.600 8.255 9.936 0.0955 -0.0865 -1.1939 16283TIP3 OH2 5422 3.928 8.266 8.366 0.3671 -0.3376 -0.1820 16283TIP3 H1 5423 3.993 8.196 8.359 -1.5219 -2.1705 -0.0318 16283TIP3 H2 5424 3.959 8.320 8.439 1.5018 -1.4081 0.1599 16284TIP3 OH2 5425 0.792 2.546 12.196 -0.2672 0.2018 0.0271 16284TIP3 H1 5426 0.798 2.630 12.243 2.5276 -0.0677 0.3364 16284TIP3 H2 5427 0.788 2.480 12.264 2.3063 -0.1055 -0.0149 16285TIP3 OH2 5428 3.284 8.620 0.364 0.8361 -0.4431 -0.1394 16285TIP3 H1 5429 3.372 8.656 0.356 1.0876 -0.0759 2.9394 16285TIP3 H2 5430 3.286 8.570 0.446 -1.2260 -2.3500 -1.1562 16286TIP3 OH2 5431 8.177 8.744 3.249 -0.3534 -0.2962 0.1989 16286TIP3 H1 5432 8.231 8.771 3.175 -0.5394 -1.9147 -0.5748 16286TIP3 H2 5433 8.237 8.744 3.324 0.0191 0.6144 -0.0881 16287TIP3 OH2 5434 1.516 1.986 12.432 -0.2906 0.0948 -0.7077 16287TIP3 H1 5435 1.572 2.035 12.372 -0.4840 -0.8645 -1.7044 16287TIP3 H2 5436 1.435 1.972 12.383 -2.0065 2.5591 1.1341 16288TIP3 OH2 5437 1.673 5.704 0.957 -0.2870 -0.4956 0.0525 16288TIP3 H1 5438 1.605 5.740 0.900 -2.6727 -0.1083 2.9025 16288TIP3 H2 5439 1.629 5.691 1.041 2.9383 -1.2506 1.7728 16289TIP3 OH2 5440 2.606 2.740 3.738 0.5517 0.2016 0.0057 16289TIP3 H1 5441 2.662 2.793 3.794 -0.0626 -0.5387 1.3677 16289TIP3 H2 5442 2.538 2.706 3.796 -0.7834 0.3118 -1.4034 16290TIP3 OH2 5443 5.727 6.127 9.591 -0.0877 -0.2551 0.3853 16290TIP3 H1 5444 5.668 6.057 9.620 -0.2857 -0.5214 -0.6301 16290TIP3 H2 5445 5.814 6.088 9.592 0.1029 0.1468 1.9137 16291TIP3 OH2 5446 8.052 1.513 12.112 -0.3341 0.4648 -0.2832 16291TIP3 H1 5447 8.059 1.457 12.036 -0.2692 -0.4437 0.3744 16291TIP3 H2 5448 8.032 1.600 12.077 1.0692 0.3657 -1.4056 16292TIP3 OH2 5449 1.476 7.031 9.642 -0.4125 -0.0481 0.3661 16292TIP3 H1 5450 1.480 7.122 9.669 -2.1796 0.2865 -0.3493 16292TIP3 H2 5451 1.474 6.981 9.724 2.1158 0.3941 0.7757 16293TIP3 OH2 5452 7.621 5.546 3.236 -0.1135 -0.3071 0.1189 16293TIP3 H1 5453 7.653 5.456 3.244 -3.0447 -1.3061 2.7110 16293TIP3 H2 5454 7.645 5.587 3.319 -1.2799 0.3754 0.1404 16294TIP3 OH2 5455 6.690 8.693 11.247 -0.5096 0.3353 0.2050 16294TIP3 H1 5456 6.598 8.677 11.272 -0.2026 1.4978 2.2955 16294TIP3 H2 5457 6.690 8.781 11.211 -0.2875 0.1553 -0.2356 16295TIP3 OH2 5458 10.369 1.109 3.539 -0.4960 0.3355 0.2327 16295TIP3 H1 5459 10.308 1.044 3.505 -1.0190 1.1173 -0.3859 16295TIP3 H2 5460 10.454 1.085 3.501 -0.7543 0.2133 -0.2746 16296TIP3 OH2 5461 0.130 10.489 10.637 -0.3925 0.3635 -0.1867 16296TIP3 H1 5462 0.068 10.439 10.691 -0.6817 1.0067 0.0831 16296TIP3 H2 5463 0.206 10.431 10.630 -1.3923 -0.8606 -1.3817 16297TIP3 OH2 5464 1.088 9.174 3.355 -0.1138 0.0535 -0.0518 16297TIP3 H1 5465 1.104 9.257 3.310 1.1903 0.6031 1.3705 16297TIP3 H2 5466 1.156 9.115 3.322 -0.9732 -0.4603 -0.9805 16298TIP3 OH2 5467 10.616 5.461 2.565 0.0244 0.0310 -0.3308 16298TIP3 H1 5468 10.650 5.547 2.542 2.0881 0.4692 3.5037 16298TIP3 H2 5469 10.674 5.399 2.519 1.3399 0.7681 0.2749 16299TIP3 OH2 5470 7.396 7.903 1.566 0.5257 -0.2712 -0.3420 16299TIP3 H1 5471 7.365 7.953 1.643 2.8516 -1.3355 1.4032 16299TIP3 H2 5472 7.343 7.936 1.494 -1.1125 1.5063 1.5250 16300TIP3 OH2 5473 8.252 7.939 12.207 0.0253 0.0789 -0.0238 16300TIP3 H1 5474 8.346 7.919 12.204 0.3277 0.9157 2.0889 16300TIP3 H2 5475 8.248 8.032 12.231 -1.3710 0.5305 -1.7965 16301TIP3 OH2 5476 0.620 11.702 10.590 0.5549 -0.0478 0.1480 16301TIP3 H1 5477 0.664 11.661 10.664 -1.0484 -0.7456 0.7795 16301TIP3 H2 5478 0.687 11.754 10.547 1.5881 0.1805 1.9532 16302TIP3 OH2 5479 4.369 6.899 10.127 0.2024 -0.2369 0.4397 16302TIP3 H1 5480 4.426 6.975 10.115 0.6853 -0.6992 -0.2784 16302TIP3 H2 5481 4.322 6.917 10.208 0.8896 0.4613 0.6961 16303TIP3 OH2 5482 9.975 11.057 2.006 -0.1089 0.7701 -0.3467 16303TIP3 H1 5483 10.008 11.146 1.996 1.7335 0.1828 0.1396 16303TIP3 H2 5484 9.896 11.066 2.060 1.1078 1.9388 1.3321 16304TIP3 OH2 5485 11.518 0.650 9.420 0.1543 0.1934 0.0506 16304TIP3 H1 5486 11.496 0.692 9.337 -0.1031 -1.2538 -0.6553 16304TIP3 H2 5487 11.437 0.654 9.471 -0.2244 -0.4485 -0.4759 16305TIP3 OH2 5488 11.745 5.724 8.224 0.2079 -0.4691 0.5439 16305TIP3 H1 5489 11.826 5.697 8.268 0.5346 0.4473 0.5195 16305TIP3 H2 5490 11.761 5.705 8.132 0.3620 -0.3734 0.5500 16306TIP3 OH2 5491 5.655 7.011 0.509 0.2209 0.5010 -0.5661 16306TIP3 H1 5492 5.594 7.031 0.580 -1.8903 -0.0480 -2.1199 16306TIP3 H2 5493 5.714 6.946 0.546 -1.2213 -0.2571 0.5284 16307TIP3 OH2 5494 5.616 0.263 3.936 -0.6313 -0.0561 -0.2222 16307TIP3 H1 5495 5.685 0.209 3.899 -1.2129 -0.7985 -0.2496 16307TIP3 H2 5496 5.606 0.230 4.025 0.2053 1.1830 0.3571 16308TIP3 OH2 5497 1.146 5.987 9.994 0.6868 0.0120 -1.0147 16308TIP3 H1 5498 1.157 6.082 9.991 0.6495 -0.0040 -1.6283 16308TIP3 H2 5499 1.053 5.972 9.976 0.2077 -0.0293 1.2049 16309TIP3 OH2 5500 5.923 6.487 9.785 -0.0485 -0.1643 0.4537 16309TIP3 H1 5501 5.831 6.483 9.758 -0.3075 1.4325 0.9615 16309TIP3 H2 5502 5.919 6.497 9.881 0.6135 0.7018 0.4060 16310TIP3 OH2 5503 1.793 6.050 2.024 -0.9721 0.0827 0.1603 16310TIP3 H1 5504 1.731 6.106 2.070 -2.5439 -0.4055 -1.2705 16310TIP3 H2 5505 1.844 6.110 1.970 0.5479 0.6008 2.0394 16311TIP3 OH2 5506 2.437 4.855 10.202 -0.4203 0.1072 0.1728 16311TIP3 H1 5507 2.363 4.878 10.258 -1.1932 -0.7326 -0.4907 16311TIP3 H2 5508 2.403 4.788 10.143 0.2761 1.1872 -1.5218 16312TIP3 OH2 5509 7.728 0.818 3.274 -0.6452 -0.7479 0.0705 16312TIP3 H1 5510 7.705 0.903 3.235 -1.4928 -0.2020 1.7020 16312TIP3 H2 5511 7.736 0.760 3.198 -0.1180 0.7451 -1.0920 16313TIP3 OH2 5512 7.534 6.684 10.409 -0.6397 -0.5866 0.1332 16313TIP3 H1 5513 7.479 6.748 10.455 0.1437 0.0595 0.2013 16313TIP3 H2 5514 7.473 6.619 10.376 -1.4272 0.0258 0.3519 16314TIP3 OH2 5515 4.431 3.423 2.200 -0.2521 0.0304 -0.2627 16314TIP3 H1 5516 4.487 3.443 2.125 -2.2084 1.7024 -1.3867 16314TIP3 H2 5517 4.344 3.411 2.163 -0.9318 -1.1216 1.5587 16315TIP3 OH2 5518 2.103 1.756 12.366 -0.0372 0.0593 0.2894 16315TIP3 H1 5519 2.179 1.794 12.321 -0.6602 0.3720 -0.5263 16315TIP3 H2 5520 2.061 1.701 12.300 0.2911 -1.2976 1.1672 16316TIP3 OH2 5521 5.011 8.573 1.297 0.1285 -0.5158 0.0098 16316TIP3 H1 5522 5.016 8.663 1.264 1.1449 -1.0049 -1.3035 16316TIP3 H2 5523 4.919 8.561 1.320 -0.4143 0.2700 -1.5875 16317TIP3 OH2 5524 9.970 4.586 8.623 -0.2273 -0.0796 0.7331 16317TIP3 H1 5525 9.883 4.589 8.583 -0.4343 0.6754 1.2159 16317TIP3 H2 5526 10.010 4.507 8.587 -0.8848 -0.1120 0.0367 16318TIP3 OH2 5527 1.493 1.013 4.338 -0.0344 0.1782 -0.3207 16318TIP3 H1 5528 1.541 0.956 4.278 -1.0702 0.1808 -1.1760 16318TIP3 H2 5529 1.432 0.954 4.383 0.4234 0.2543 0.4216 16319TIP3 OH2 5530 2.940 5.200 11.610 -0.0052 -0.0526 -0.4487 16319TIP3 H1 5531 3.008 5.259 11.642 -0.2264 1.1348 -2.0328 16319TIP3 H2 5532 2.878 5.194 11.682 0.0681 1.6085 -0.2116 16320TIP3 OH2 5533 1.177 2.215 3.462 -0.2047 -0.3059 -0.7361 16320TIP3 H1 5534 1.217 2.146 3.514 2.2541 -0.0811 -2.1647 16320TIP3 H2 5535 1.160 2.286 3.525 0.4312 -0.9348 0.1593 16321TIP3 OH2 5536 7.429 1.241 4.284 -0.4024 -0.4413 0.5088 16321TIP3 H1 5537 7.413 1.308 4.350 -0.2697 1.2049 -1.0342 16321TIP3 H2 5538 7.518 1.258 4.253 -1.2464 0.3874 -1.6919 16322TIP3 OH2 5539 3.205 0.550 12.491 -0.2648 0.4818 -0.4330 16322TIP3 H1 5540 3.276 0.486 12.487 -1.6529 -1.3127 1.5649 16322TIP3 H2 5541 3.206 0.593 12.405 2.5221 -0.1885 -0.8260 16323TIP3 OH2 5542 2.807 11.721 8.311 -0.8749 0.1849 -0.6450 16323TIP3 H1 5543 2.817 11.676 8.227 -2.8882 -1.4128 -0.1058 16323TIP3 H2 5544 2.805 11.651 8.376 -3.8460 0.9802 0.2614 16324TIP3 OH2 5545 3.758 4.402 9.758 -0.2117 -0.4926 0.1429 16324TIP3 H1 5546 3.680 4.397 9.702 -0.7362 -2.3539 0.9659 16324TIP3 H2 5547 3.829 4.424 9.698 -0.8362 -1.9987 -1.2131 16325TIP3 OH2 5548 2.638 11.119 3.350 0.9500 0.3673 -0.8198 16325TIP3 H1 5549 2.559 11.158 3.311 0.9243 2.4981 1.1709 16325TIP3 H2 5550 2.711 11.166 3.310 1.0662 0.4642 -0.4944 16326TIP3 OH2 5551 4.398 10.836 1.677 -0.0250 0.7598 -0.0994 16326TIP3 H1 5552 4.371 10.784 1.601 -1.8993 0.5133 0.6675 16326TIP3 H2 5553 4.388 10.776 1.752 1.9331 0.9498 0.3721 16327TIP3 OH2 5554 9.961 11.425 8.930 0.7833 -0.0048 -0.1105 16327TIP3 H1 5555 9.964 11.470 9.014 0.7336 2.0012 -1.1101 16327TIP3 H2 5556 9.992 11.490 8.867 1.0314 -1.5148 -1.6219 16328TIP3 OH2 5557 10.712 1.333 1.080 -0.3556 0.3157 -0.4358 16328TIP3 H1 5558 10.678 1.372 1.161 0.4759 0.7699 -0.2976 16328TIP3 H2 5559 10.785 1.277 1.109 -0.9546 -0.6472 -0.7284 16329TIP3 OH2 5560 10.580 1.214 0.891 -0.0860 -0.1828 0.4035 16329TIP3 H1 5561 10.623 1.263 0.962 0.8273 0.7652 -0.7425 16329TIP3 H2 5562 10.605 1.123 0.906 -0.5464 -0.1023 1.7270 16330TIP3 OH2 5563 10.240 6.002 9.726 -0.5344 -0.1197 -0.0754 16330TIP3 H1 5564 10.223 5.908 9.731 1.8350 -0.5516 2.0416 16330TIP3 H2 5565 10.210 6.028 9.639 -0.4494 -3.0120 -1.0561 16331TIP3 OH2 5566 4.345 2.188 5.400 -0.2371 0.3008 -0.1697 16331TIP3 H1 5567 4.380 2.273 5.426 -2.1192 0.6019 1.6386 16331TIP3 H2 5568 4.278 2.169 5.465 -2.4592 -0.8309 -2.6030 16332TIP3 OH2 5569 10.341 2.118 2.638 -0.3047 -0.4334 0.0686 16332TIP3 H1 5570 10.358 2.168 2.718 -0.1251 0.0807 -0.2868 16332TIP3 H2 5571 10.294 2.178 2.581 -0.9282 -0.9783 -0.0103 16333TIP3 OH2 5572 3.797 3.565 1.921 -0.4727 0.1698 -0.3344 16333TIP3 H1 5573 3.860 3.499 1.891 -0.5109 -0.0000 -0.0377 16333TIP3 H2 5574 3.834 3.598 2.003 -1.4315 -0.8844 0.5584 16334TIP3 OH2 5575 5.140 5.293 0.231 -0.2119 -0.2853 0.5133 16334TIP3 H1 5576 5.105 5.372 0.191 -2.3276 -0.9839 0.8656 16334TIP3 H2 5577 5.084 5.277 0.307 0.4296 -1.8858 0.7065 16335TIP3 OH2 5578 2.102 8.860 2.129 -0.2981 -0.1678 0.7504 16335TIP3 H1 5579 2.123 8.842 2.038 3.2025 1.4426 1.0628 16335TIP3 H2 5580 2.101 8.774 2.171 3.6842 -0.7185 0.0851 16336TIP3 OH2 5581 4.780 7.612 2.905 0.6642 0.5980 0.0063 16336TIP3 H1 5582 4.781 7.576 2.816 -0.2981 1.3029 -0.3126 16336TIP3 H2 5583 4.848 7.679 2.904 0.0773 1.2105 -0.4901 16337TIP3 OH2 5584 6.732 0.671 9.997 0.2610 -0.8087 0.5042 16337TIP3 H1 5585 6.651 0.650 9.950 0.7657 -1.8356 0.0577 16337TIP3 H2 5586 6.793 0.699 9.928 -0.1281 1.4034 0.9962 16338TIP3 OH2 5587 10.521 9.492 0.615 0.1868 0.1088 0.6318 16338TIP3 H1 5588 10.511 9.584 0.589 3.8234 0.2434 -0.8437 16338TIP3 H2 5589 10.459 9.445 0.560 -0.8574 1.5262 0.5228 16339TIP3 OH2 5590 1.524 9.502 11.386 0.0238 -1.0840 -0.3138 16339TIP3 H1 5591 1.480 9.428 11.344 -1.3114 -0.4943 0.0064 16339TIP3 H2 5592 1.523 9.481 11.479 -0.0361 -0.8262 -0.2575 16340TIP3 OH2 5593 11.102 5.675 2.184 0.0783 -0.1853 0.0534 16340TIP3 H1 5594 11.196 5.667 2.169 0.3322 1.3776 0.6330 16340TIP3 H2 5595 11.079 5.760 2.146 -0.9420 -0.1678 0.6760 16341TIP3 OH2 5596 7.980 0.829 12.952 -0.1035 0.2619 -0.3384 16341TIP3 H1 5597 7.900 0.792 12.912 0.1117 0.8484 -1.3532 16341TIP3 H2 5598 7.971 0.809 13.045 -1.3569 0.1511 -0.4537 16342TIP3 OH2 5599 2.868 7.097 12.394 0.2710 0.2897 0.0542 16342TIP3 H1 5600 2.799 7.162 12.376 1.2034 1.5667 0.8823 16342TIP3 H2 5601 2.948 7.149 12.403 1.3124 -1.1298 -0.6148 16343TIP3 OH2 5602 1.490 8.074 3.163 0.1793 0.5351 0.0369 16343TIP3 H1 5603 1.576 8.069 3.204 -0.4159 -1.2183 1.1879 16343TIP3 H2 5604 1.500 8.026 3.080 0.1770 -0.2036 0.4544 16344TIP3 OH2 5605 2.476 6.485 1.287 0.0314 -0.0461 0.5073 16344TIP3 H1 5606 2.466 6.574 1.322 -1.8108 -0.4246 1.0483 16344TIP3 H2 5607 2.386 6.453 1.277 0.6571 -1.8304 0.2481 16345TIP3 OH2 5608 2.400 0.055 3.660 -0.0413 -0.1131 -0.1721 16345TIP3 H1 5609 2.358 -0.011 3.715 1.3009 -0.5140 0.4198 16345TIP3 H2 5610 2.382 0.138 3.704 -0.2074 -0.2814 0.0799 16346TIP3 OH2 5611 9.728 8.220 12.213 0.4412 0.2823 -0.3555 16346TIP3 H1 5612 9.651 8.274 12.197 0.5126 1.2223 2.0913 16346TIP3 H2 5613 9.801 8.280 12.208 0.6629 0.1435 0.8164 16347TIP3 OH2 5614 1.605 2.565 10.627 -0.0211 0.2235 0.1409 16347TIP3 H1 5615 1.619 2.487 10.681 2.8104 0.6930 0.2468 16347TIP3 H2 5616 1.677 2.624 10.650 -1.1800 2.2478 -1.0661 16348TIP3 OH2 5617 0.832 8.298 0.578 0.1199 -0.2510 -0.1261 16348TIP3 H1 5618 0.769 8.357 0.535 0.1458 -0.0463 0.1201 16348TIP3 H2 5619 0.821 8.215 0.532 -0.6678 -0.3487 0.2183 16349TIP3 OH2 5620 4.689 5.102 12.843 -0.3525 0.5777 0.0076 16349TIP3 H1 5621 4.610 5.083 12.894 0.1116 -1.4053 0.0405 16349TIP3 H2 5622 4.748 5.030 12.862 0.2321 0.2923 -2.5727 16350TIP3 OH2 5623 11.028 10.340 9.294 -0.4422 -0.4488 0.5360 16350TIP3 H1 5624 10.961 10.303 9.351 -0.5658 -0.4438 0.3932 16350TIP3 H2 5625 11.074 10.263 9.259 -0.3066 -0.4484 0.7146 16351TIP3 OH2 5626 8.359 5.572 3.630 0.1908 0.6737 -0.0472 16351TIP3 H1 5627 8.365 5.582 3.725 0.6802 0.3105 -0.0346 16351TIP3 H2 5628 8.329 5.482 3.618 0.1398 0.7161 -0.2363 16352TIP3 OH2 5629 10.252 6.270 3.103 0.3567 -0.6208 0.2697 16352TIP3 H1 5630 10.258 6.257 3.009 1.4828 0.3867 0.1710 16352TIP3 H2 5631 10.221 6.360 3.113 0.3163 -0.6941 0.8471 16353TIP3 OH2 5632 11.045 2.037 0.153 0.3932 -0.7199 0.5984 16353TIP3 H1 5633 10.979 2.042 0.222 0.1103 -0.9699 0.3489 16353TIP3 H2 5634 11.111 1.976 0.187 0.4031 -0.6149 0.7689 16354TIP3 OH2 5635 10.432 9.236 1.234 0.1441 0.6310 -0.3382 16354TIP3 H1 5636 10.505 9.189 1.273 -0.0633 -1.0957 -1.9214 16354TIP3 H2 5637 10.418 9.311 1.293 0.0223 -1.6148 2.7193 16355TIP3 OH2 5638 11.759 10.439 0.906 0.5111 -0.3080 0.5775 16355TIP3 H1 5639 11.840 10.461 0.953 1.0276 0.1174 -0.4732 16355TIP3 H2 5640 11.764 10.490 0.825 -0.1092 -1.3868 -0.1684 16356TIP3 OH2 5641 3.920 10.687 11.322 -0.8465 -0.4048 -0.4231 16356TIP3 H1 5642 3.827 10.694 11.304 -1.0749 -0.9474 0.4894 16356TIP3 H2 5643 3.928 10.615 11.385 0.4323 -2.0233 -2.2966 16357TIP3 OH2 5644 6.762 0.777 10.712 -0.0440 -0.0315 0.1922 16357TIP3 H1 5645 6.710 0.709 10.671 -0.6159 -0.0118 0.8847 16357TIP3 H2 5646 6.737 0.857 10.666 0.0979 -0.1696 -0.1306 16358TIP3 OH2 5647 9.444 4.520 2.533 0.1242 0.4543 0.0078 16358TIP3 H1 5648 9.438 4.611 2.504 -0.4781 0.4129 -0.0192 16358TIP3 H2 5649 9.408 4.469 2.460 -1.5664 0.3572 0.8479 16359TIP3 OH2 5650 3.884 8.865 8.691 -0.6910 -0.4007 0.6657 16359TIP3 H1 5651 3.925 8.783 8.661 -1.2104 -0.2215 -0.5929 16359TIP3 H2 5652 3.797 8.863 8.652 -0.5098 1.0114 0.1418 16360TIP3 OH2 5653 11.421 0.941 4.033 0.1062 0.1038 -0.2911 16360TIP3 H1 5654 11.501 0.938 3.979 0.1719 -0.7181 -0.1623 16360TIP3 H2 5655 11.435 0.874 4.100 0.1570 1.3283 0.9587 16361TIP3 OH2 5656 1.128 0.247 9.728 -0.0444 0.6986 -0.8344 16361TIP3 H1 5657 1.213 0.258 9.686 0.2082 -1.2503 -0.9345 16361TIP3 H2 5658 1.117 0.325 9.782 2.3965 0.4056 0.1985 16362TIP3 OH2 5659 0.334 9.031 8.850 0.2411 -0.4435 0.6344 16362TIP3 H1 5660 0.313 9.082 8.928 0.7259 0.5632 0.1237 16362TIP3 H2 5661 0.359 9.096 8.784 -1.7310 -1.1129 -0.9066 16363TIP3 OH2 5662 11.708 10.155 11.288 -0.2425 -0.0862 -0.4827 16363TIP3 H1 5663 11.721 10.250 11.285 -3.7132 0.5223 0.1135 16363TIP3 H2 5664 11.718 10.127 11.197 1.9281 0.6060 -0.5133 16364TIP3 OH2 5665 9.972 4.525 11.533 0.1101 -0.4982 0.0293 16364TIP3 H1 5666 9.898 4.469 11.513 -0.4118 -0.2662 1.2476 16364TIP3 H2 5667 9.950 4.565 11.617 1.4484 -0.1414 0.2297 16365TIP3 OH2 5668 8.154 10.896 11.555 0.1262 0.5499 -0.2397 16365TIP3 H1 5669 8.149 10.962 11.486 -0.5340 0.6824 -0.0697 16365TIP3 H2 5670 8.113 10.818 11.519 -0.1352 0.5899 -0.0284 16366TIP3 OH2 5671 9.046 1.200 11.360 0.2594 -0.2679 0.4968 16366TIP3 H1 5672 9.126 1.159 11.327 0.4630 0.6826 -0.2559 16366TIP3 H2 5673 8.998 1.225 11.281 0.5942 1.7616 0.8691 16367TIP3 OH2 5674 2.208 3.260 3.941 -0.2615 0.4768 0.3001 16367TIP3 H1 5675 2.281 3.321 3.947 -0.8198 1.1327 0.4479 16367TIP3 H2 5676 2.133 3.313 3.913 -0.4079 -0.4017 -1.1277 16368TIP3 OH2 5677 6.916 0.091 11.117 0.5640 -0.4629 -0.4663 16368TIP3 H1 5678 6.980 0.072 11.185 1.1767 2.2017 -0.1944 16368TIP3 H2 5679 6.840 0.124 11.164 -0.1706 -1.4273 -0.9363 16369TIP3 OH2 5680 8.830 5.206 9.900 -0.0216 0.1865 -0.8099 16369TIP3 H1 5681 8.790 5.289 9.875 -0.2854 0.9426 1.7959 16369TIP3 H2 5682 8.905 5.231 9.955 0.5603 -1.2962 -0.8726 16370TIP3 OH2 5683 4.958 6.243 9.286 -0.1718 0.0365 0.1095 16370TIP3 H1 5684 5.053 6.241 9.273 0.2976 -2.7364 2.8350 16370TIP3 H2 5685 4.924 6.178 9.224 0.3346 -2.1860 2.0164 16371TIP3 OH2 5686 4.649 7.465 10.822 -0.3330 0.1743 0.2872 16371TIP3 H1 5687 4.634 7.420 10.905 -0.7139 -0.5989 -0.1829 16371TIP3 H2 5688 4.586 7.426 10.762 0.5297 0.0881 -0.5956 16372TIP3 OH2 5689 6.088 1.488 0.140 -0.2624 -0.0214 0.3452 16372TIP3 H1 5690 6.104 1.534 0.058 0.1792 -0.3970 0.2172 16372TIP3 H2 5691 6.044 1.552 0.195 -1.3733 -0.0307 -0.4861 16373TIP3 OH2 5692 10.134 3.186 3.904 0.2715 0.0255 0.1192 16373TIP3 H1 5693 10.220 3.189 3.863 0.8734 -0.7133 1.2718 16373TIP3 H2 5694 10.146 3.232 3.988 -0.0530 -1.3306 0.9471 16374TIP3 OH2 5695 11.429 6.833 12.696 0.8487 0.2043 0.0569 16374TIP3 H1 5696 11.440 6.865 12.607 0.6957 -0.9698 -0.4042 16374TIP3 H2 5697 11.470 6.900 12.751 1.2531 0.7739 -0.9154 16375TIP3 OH2 5698 3.536 10.247 4.044 0.4185 0.1103 0.1311 16375TIP3 H1 5699 3.531 10.151 4.042 0.8548 0.0818 0.1058 16375TIP3 H2 5700 3.589 10.269 3.968 0.2610 0.3772 0.0998 16376TIP3 OH2 5701 10.551 3.109 1.200 -0.5746 -0.2743 -0.0488 16376TIP3 H1 5702 10.638 3.133 1.166 0.4292 -0.5573 2.1622 16376TIP3 H2 5703 10.494 3.112 1.123 1.3537 0.0509 -1.5498 16377TIP3 OH2 5704 3.613 2.436 12.939 -0.1227 -0.0728 0.2409 16377TIP3 H1 5705 3.650 2.524 12.937 -0.7504 0.2176 0.8544 16377TIP3 H2 5706 3.649 2.397 13.019 -0.0999 -0.2640 0.1381 16378TIP3 OH2 5707 1.875 0.977 1.740 0.5998 0.0955 0.3712 16378TIP3 H1 5708 1.948 0.995 1.680 0.7606 1.9178 1.0301 16378TIP3 H2 5709 1.799 0.966 1.683 1.4813 -2.8459 -0.3988 16379TIP3 OH2 5710 9.561 1.874 11.987 -0.0886 -0.4144 -0.6815 16379TIP3 H1 5711 9.498 1.920 12.043 -0.7957 -2.1333 -0.0020 16379TIP3 H2 5712 9.531 1.891 11.898 0.4940 1.5714 -0.5440 16380TIP3 OH2 5713 6.545 1.772 8.267 0.2158 -0.4074 -0.3011 16380TIP3 H1 5714 6.452 1.778 8.244 0.2109 0.7809 0.0007 16380TIP3 H2 5715 6.566 1.856 8.306 1.2841 -0.8784 0.1820 16381TIP3 OH2 5716 1.472 6.140 11.597 -0.4089 0.5604 0.2472 16381TIP3 H1 5717 1.453 6.097 11.680 -0.2135 2.0034 1.0749 16381TIP3 H2 5718 1.567 6.135 11.588 -0.4242 0.4594 0.1438 16382TIP3 OH2 5719 2.075 7.591 10.167 0.3619 0.9958 -0.5772 16382TIP3 H1 5720 2.110 7.624 10.250 -1.2865 0.2014 0.4836 16382TIP3 H2 5721 1.981 7.583 10.181 0.0802 0.4592 -2.4091 16383TIP3 OH2 5722 2.879 2.217 9.098 -0.1515 0.1431 -0.5125 16383TIP3 H1 5723 2.930 2.297 9.107 2.1221 -1.0696 -1.6627 16383TIP3 H2 5724 2.864 2.188 9.188 -0.3585 1.4429 -0.1040 16384TIP3 OH2 5725 3.658 11.621 9.450 -0.2324 -0.1304 0.0440 16384TIP3 H1 5726 3.683 11.713 9.461 2.1300 -0.5245 -1.2695 16384TIP3 H2 5727 3.725 11.572 9.499 0.5716 -1.2080 -1.9748 16385TIP3 OH2 5728 4.510 0.037 2.763 -0.4114 0.0399 -0.3807 16385TIP3 H1 5729 4.510 0.126 2.729 0.5170 -0.0348 -0.6060 16385TIP3 H2 5730 4.593 -0.000 2.733 1.0043 0.2907 2.7912 16386TIP3 OH2 5731 9.145 2.852 12.015 -0.0954 -0.3616 -0.4954 16386TIP3 H1 5732 9.215 2.832 12.076 -0.5715 -1.6331 -0.3284 16386TIP3 H2 5733 9.186 2.846 11.928 0.9981 3.1143 -0.3672 16387TIP3 OH2 5734 3.103 9.546 1.131 0.2703 0.6911 -0.1841 16387TIP3 H1 5735 3.136 9.572 1.217 2.8078 -0.1321 -0.8196 16387TIP3 H2 5736 3.087 9.451 1.139 -0.8388 0.8529 -0.2600 16388TIP3 OH2 5737 5.100 5.188 5.397 -0.0613 -0.2239 -0.2059 16388TIP3 H1 5738 5.025 5.132 5.420 -0.4371 0.6501 0.7581 16388TIP3 H2 5739 5.173 5.127 5.390 -0.6162 -0.9406 0.0547 16389TIP3 OH2 5740 2.381 6.455 3.850 -0.0534 -0.5525 -0.1283 16389TIP3 H1 5741 2.327 6.377 3.837 -0.3879 -0.9574 2.9030 16389TIP3 H2 5742 2.470 6.422 3.860 -0.3172 -0.7230 2.0626 16390TIP3 OH2 5743 11.172 11.498 5.004 0.5062 -0.0958 0.1420 16390TIP3 H1 5744 11.172 11.437 5.078 -1.0794 -1.2082 -0.7109 16390TIP3 H2 5745 11.230 11.458 4.939 -0.4821 -0.7341 -0.3904 16391TIP3 OH2 5746 8.917 4.121 0.736 -0.1162 0.0495 0.8983 16391TIP3 H1 5747 8.970 4.059 0.688 1.2404 -0.3543 2.7874 16391TIP3 H2 5748 8.928 4.204 0.690 -1.5176 -0.9054 -1.3250 16392TIP3 OH2 5749 6.920 0.796 2.324 0.2325 0.4394 0.2420 16392TIP3 H1 5750 6.983 0.852 2.279 -1.2118 1.4974 -0.4948 16392TIP3 H2 5751 6.911 0.835 2.411 -1.3916 1.9105 -0.5361 16393TIP3 OH2 5752 3.850 9.960 10.125 0.1834 -0.1267 0.1463 16393TIP3 H1 5753 3.915 9.968 10.195 -0.9328 1.5793 1.0848 16393TIP3 H2 5754 3.771 9.928 10.170 -0.6200 1.2333 -0.2476 16394TIP3 OH2 5755 9.512 7.119 8.382 -0.3477 0.3892 -0.1115 16394TIP3 H1 5756 9.509 7.214 8.374 -0.6677 0.2669 -1.8170 16394TIP3 H2 5757 9.506 7.103 8.476 -2.0577 2.0020 0.1318 16395TIP3 OH2 5758 1.524 6.027 10.745 -0.0625 -0.2238 -0.0750 16395TIP3 H1 5759 1.501 5.935 10.762 -0.9907 -0.0996 -0.5845 16395TIP3 H2 5760 1.526 6.067 10.832 -1.2605 -0.3744 0.0408 16396TIP3 OH2 5761 2.759 9.973 9.942 -0.4339 0.2479 0.7066 16396TIP3 H1 5762 2.854 9.980 9.955 0.0359 -2.8717 -0.3438 16396TIP3 H2 5763 2.749 9.965 9.847 -1.7846 0.5268 0.8089 16397TIP3 OH2 5764 1.604 10.100 4.604 0.1373 -0.1131 0.3438 16397TIP3 H1 5765 1.648 10.024 4.642 -0.4616 -0.6461 -0.0017 16397TIP3 H2 5766 1.675 10.162 4.585 0.6837 -0.7511 0.2533 16398TIP3 OH2 5767 1.611 1.876 9.706 -0.1251 0.1102 -0.3471 16398TIP3 H1 5768 1.595 1.783 9.722 0.4916 -0.2916 -1.8059 16398TIP3 H2 5769 1.573 1.891 9.619 0.7314 0.9504 -0.5875 16399TIP3 OH2 5770 3.787 4.882 0.052 0.3062 0.5375 0.4087 16399TIP3 H1 5771 3.879 4.908 0.050 0.5429 -0.3119 -0.1450 16399TIP3 H2 5772 3.773 4.838 -0.032 -0.1987 -0.7085 1.1259 16400TIP3 OH2 5773 3.368 9.823 2.612 0.4989 -0.5872 0.3568 16400TIP3 H1 5774 3.284 9.861 2.585 0.2914 -2.0960 -1.3022 16400TIP3 H2 5775 3.344 9.744 2.659 0.9780 -1.0258 -0.1249 16401TIP3 OH2 5776 6.796 7.636 4.224 -0.0995 0.6964 0.3381 16401TIP3 H1 5777 6.749 7.622 4.306 -1.6217 -1.0443 -0.7470 16401TIP3 H2 5778 6.735 7.608 4.156 2.3224 -1.3855 -1.1872 16402TIP3 OH2 5779 10.874 4.401 0.880 0.8369 0.4528 0.3565 16402TIP3 H1 5780 10.894 4.364 0.967 -0.0256 -1.7467 -0.2998 16402TIP3 H2 5781 10.898 4.331 0.819 -0.6063 1.0961 -1.0096 16403TIP3 OH2 5782 4.542 5.243 4.133 -0.1996 -0.1937 0.4566 16403TIP3 H1 5783 4.471 5.266 4.194 -1.3050 -0.3004 -0.7341 16403TIP3 H2 5784 4.579 5.327 4.106 0.0226 -0.1278 0.9706 16404TIP3 OH2 5785 2.264 3.339 2.061 -0.2728 0.5024 -0.1558 16404TIP3 H1 5786 2.205 3.381 2.124 0.0842 1.3360 -0.3653 16404TIP3 H2 5787 2.226 3.252 2.047 -0.1282 0.1332 1.5253 16405TIP3 OH2 5788 6.702 5.812 10.428 -0.4964 -0.5933 -0.3458 16405TIP3 H1 5789 6.683 5.865 10.506 -1.5319 0.0991 -1.0356 16405TIP3 H2 5790 6.658 5.729 10.444 -0.8079 -0.4087 -0.2314 16406TIP3 OH2 5791 8.895 9.770 1.578 0.7530 -0.9753 -0.1828 16406TIP3 H1 5792 8.831 9.700 1.585 -1.1594 0.5308 -1.4801 16406TIP3 H2 5793 8.929 9.763 1.489 0.0317 0.0923 -0.5728 16407TIP3 OH2 5794 4.876 4.927 9.811 0.8022 -0.3920 0.3219 16407TIP3 H1 5795 4.858 4.975 9.730 -0.6683 2.2839 2.0967 16407TIP3 H2 5796 4.913 4.992 9.870 0.2824 -1.8410 2.3314 16408TIP3 OH2 5797 2.480 10.927 2.728 0.3080 0.5869 -0.0251 16408TIP3 H1 5798 2.426 10.849 2.739 -0.7837 1.3728 0.3971 16408TIP3 H2 5799 2.425 10.999 2.760 1.0478 1.6116 -0.9627 16409TIP3 OH2 5800 5.836 0.407 12.247 0.1643 -0.1658 0.5414 16409TIP3 H1 5801 5.842 0.363 12.162 -0.0367 -0.2047 0.5469 16409TIP3 H2 5802 5.742 0.410 12.266 0.2830 -1.7246 1.5707 16410TIP3 OH2 5803 0.932 6.417 1.996 0.2684 0.2315 0.4517 16410TIP3 H1 5804 0.901 6.420 2.087 0.3681 0.9740 0.4664 16410TIP3 H2 5805 0.882 6.485 1.952 0.9752 0.5772 0.1867 16411TIP3 OH2 5806 5.569 6.576 13.126 0.0808 0.5511 -0.3677 16411TIP3 H1 5807 5.606 6.658 13.158 1.3601 -0.5652 1.1406 16411TIP3 H2 5808 5.629 6.547 13.057 1.0389 -0.3102 0.7858 16412TIP3 OH2 5809 6.262 5.656 3.322 -0.3380 -1.0470 -0.0288 16412TIP3 H1 5810 6.208 5.719 3.369 -0.4310 -1.1551 0.0086 16412TIP3 H2 5811 6.310 5.709 3.258 -0.4615 -0.9460 -0.0385 16413TIP3 OH2 5812 1.978 0.927 9.689 -0.0058 -0.6882 -0.1627 16413TIP3 H1 5813 2.025 0.864 9.744 -0.5704 -1.2117 -0.2773 16413TIP3 H2 5814 2.018 1.012 9.710 0.4365 -1.0185 0.3363 16414TIP3 OH2 5815 1.077 6.658 9.230 0.1098 0.1959 -0.5978 16414TIP3 H1 5816 1.100 6.700 9.147 -1.0283 1.1889 -0.4409 16414TIP3 H2 5817 1.137 6.697 9.293 0.5160 -0.0447 -0.8319 16415TIP3 OH2 5818 0.012 4.559 0.169 0.3327 0.5744 0.0677 16415TIP3 H1 5819 0.101 4.535 0.143 -0.0888 -0.6855 -0.3209 16415TIP3 H2 5820 -0.021 4.481 0.215 -0.6633 0.9098 -0.0521 16416TIP3 OH2 5821 9.490 4.514 12.356 0.2991 0.7265 0.2768 16416TIP3 H1 5822 9.582 4.510 12.331 0.1858 -0.0325 -0.0301 16416TIP3 H2 5823 9.443 4.478 12.281 -0.2322 0.8477 0.5470 16417TIP3 OH2 5824 10.070 3.133 3.588 -0.4549 0.3292 0.0547 16417TIP3 H1 5825 10.085 3.040 3.605 -0.2428 0.4019 0.2684 16417TIP3 H2 5826 10.000 3.157 3.648 -0.1314 0.4378 0.3916 16418TIP3 OH2 5827 2.742 0.446 1.970 -0.0728 -0.4857 -0.0521 16418TIP3 H1 5828 2.676 0.460 1.902 0.1423 1.5674 0.0924 16418TIP3 H2 5829 2.693 0.412 2.045 -0.7371 -0.2800 -0.3847 16419TIP3 OH2 5830 10.881 10.259 12.442 -1.3542 -0.9345 0.7389 16419TIP3 H1 5831 10.855 10.339 12.396 0.9051 -0.8228 -0.4544 16419TIP3 H2 5832 10.936 10.290 12.514 -0.5702 -1.4036 0.3435 16420TIP3 OH2 5833 0.217 0.953 12.141 0.4948 0.2169 0.5149 16420TIP3 H1 5834 0.226 1.047 12.156 1.7635 0.4106 -1.1430 16420TIP3 H2 5835 0.307 0.921 12.132 0.0836 -1.1551 1.0228 16421TIP3 OH2 5836 2.069 9.696 10.629 0.6480 -0.1496 0.2588 16421TIP3 H1 5837 2.064 9.748 10.709 0.6623 1.2184 -0.6086 16421TIP3 H2 5838 2.153 9.650 10.636 2.1967 2.4276 -0.4066 16422TIP3 OH2 5839 11.252 11.411 12.770 0.1576 -0.1028 0.0760 16422TIP3 H1 5840 11.314 11.456 12.826 -0.1146 1.0961 -0.5443 16422TIP3 H2 5841 11.231 11.474 12.701 -0.8810 -0.8799 -0.3627 16423TIP3 OH2 5842 5.582 10.835 12.641 -0.0007 0.0265 -0.5165 16423TIP3 H1 5843 5.551 10.767 12.581 1.1397 -0.6888 -0.3335 16423TIP3 H2 5844 5.560 10.917 12.597 -1.0931 -0.4585 -0.9050 16424TIP3 OH2 5845 0.084 5.689 11.944 -0.4553 0.3015 0.5044 16424TIP3 H1 5846 0.148 5.658 11.880 -1.4314 1.5250 -1.1457 16424TIP3 H2 5847 0.003 5.642 11.922 -1.3707 2.3021 -0.6128 16425TIP3 OH2 5848 7.483 4.689 8.317 0.1007 0.9718 -0.0657 16425TIP3 H1 5849 7.437 4.686 8.401 -0.6602 1.4694 -0.4533 16425TIP3 H2 5850 7.417 4.719 8.254 0.4121 -0.2086 -1.0124 16426TIP3 OH2 5851 8.454 5.002 3.696 -0.0502 -0.1367 -0.0758 16426TIP3 H1 5852 8.460 5.015 3.601 0.4741 0.3057 0.0167 16426TIP3 H2 5853 8.537 4.962 3.720 -0.0994 -0.0527 0.2316 16427TIP3 OH2 5854 2.094 8.795 12.835 -0.1757 0.3848 0.8976 16427TIP3 H1 5855 2.118 8.781 12.927 -0.5692 3.2156 1.5111 16427TIP3 H2 5856 2.003 8.767 12.830 0.2273 -1.0435 0.9946 16428TIP3 OH2 5857 1.308 10.662 9.043 0.4165 -0.4812 0.0306 16428TIP3 H1 5858 1.334 10.719 9.115 -1.0865 0.7354 -0.3263 16428TIP3 H2 5859 1.361 10.583 9.054 0.2697 -0.3098 2.4111 16429TIP3 OH2 5860 7.734 6.576 1.237 0.7458 -0.1166 -0.4602 16429TIP3 H1 5861 7.750 6.598 1.145 -0.7016 -1.3447 -1.0367 16429TIP3 H2 5862 7.641 6.552 1.241 1.0474 -1.2002 1.0988 16430TIP3 OH2 5863 11.368 11.547 4.703 0.1581 -1.1288 0.7880 16430TIP3 H1 5864 11.325 11.467 4.735 -0.3890 -1.3093 -0.3582 16430TIP3 H2 5865 11.312 11.618 4.734 0.3077 -1.2172 1.2766 16431TIP3 OH2 5866 5.713 6.198 8.927 -0.5669 0.5209 -0.1934 16431TIP3 H1 5867 5.790 6.144 8.944 -0.9885 0.3907 1.5870 16431TIP3 H2 5868 5.706 6.203 8.832 1.4379 0.2719 -0.3808 16432TIP3 OH2 5869 6.477 7.726 1.245 0.0199 0.2266 0.7698 16432TIP3 H1 5870 6.416 7.743 1.173 -0.4020 -0.7340 0.8809 16432TIP3 H2 5871 6.480 7.808 1.294 -0.5413 0.5410 0.2918 16433TIP3 OH2 5872 8.012 10.293 9.751 0.2777 -0.6927 0.0201 16433TIP3 H1 5873 7.922 10.290 9.719 -0.1496 0.3382 1.0467 16433TIP3 H2 5874 8.022 10.215 9.805 -0.0480 -0.7411 0.0114 16434TIP3 OH2 5875 10.742 10.927 3.930 0.2179 -0.2771 -0.1467 16434TIP3 H1 5876 10.670 10.879 3.971 0.1864 0.7467 1.0697 16434TIP3 H2 5877 10.815 10.865 3.931 -0.1870 -0.7594 0.1567 16435TIP3 OH2 5878 4.828 1.733 4.434 -0.5745 -0.6483 0.1420 16435TIP3 H1 5879 4.829 1.761 4.525 -1.5697 -0.5767 0.1474 16435TIP3 H2 5880 4.791 1.808 4.386 0.2720 -0.5462 -0.3795 16436TIP3 OH2 5881 2.222 11.243 12.448 -0.0482 0.1727 -0.3687 16436TIP3 H1 5882 2.195 11.278 12.363 0.3710 -0.7208 -0.8842 16436TIP3 H2 5883 2.290 11.303 12.478 0.5559 -0.0943 -1.1667 16437TIP3 OH2 5884 4.039 5.418 11.132 -0.0842 -0.2000 -0.1307 16437TIP3 H1 5885 4.061 5.346 11.072 -2.0622 0.2224 -1.4412 16437TIP3 H2 5886 4.028 5.376 11.217 0.0033 -1.2551 -0.6294 16438TIP3 OH2 5887 4.727 10.281 1.449 -0.5088 -0.5244 0.1078 16438TIP3 H1 5888 4.748 10.191 1.424 -2.2115 -1.0794 0.5586 16438TIP3 H2 5889 4.792 10.303 1.517 0.3928 -1.1212 -0.5403 16439TIP3 OH2 5890 3.949 0.557 1.025 -0.0955 0.4042 0.5205 16439TIP3 H1 5891 3.932 0.565 0.931 -1.5037 -2.3348 0.4378 16439TIP3 H2 5892 4.002 0.477 1.033 -2.1713 -0.9201 2.1600 16440TIP3 OH2 5893 9.184 9.955 12.789 -0.0744 0.5216 -0.0882 16440TIP3 H1 5894 9.132 9.942 12.710 0.8173 -2.3238 -0.3053 16440TIP3 H2 5895 9.124 10.001 12.849 -2.6574 -1.8449 -0.6240 16441TIP3 OH2 5896 10.994 0.938 9.336 0.1266 -0.7400 -0.4246 16441TIP3 H1 5897 10.974 0.915 9.245 0.6942 0.7823 -0.9489 16441TIP3 H2 5898 11.014 1.031 9.334 -0.5707 -0.5061 1.3905 16442TIP3 OH2 5899 1.711 9.573 13.176 0.6736 -0.1842 0.1344 16442TIP3 H1 5900 1.626 9.609 13.200 1.0271 1.2540 -0.6400 16442TIP3 H2 5901 1.708 9.564 13.081 2.1494 2.1414 -0.2193 16443TIP3 OH2 5902 0.902 5.919 1.055 -0.0858 0.2797 0.4264 16443TIP3 H1 5903 0.968 5.987 1.072 -1.8422 1.4841 3.1364 16443TIP3 H2 5904 0.859 5.906 1.140 0.0039 -4.1839 0.0282 16444TIP3 OH2 5905 0.157 11.193 11.545 -0.0906 0.2059 -0.2696 16444TIP3 H1 5906 0.074 11.198 11.594 -0.2362 -2.0768 -0.1901 16444TIP3 H2 5907 0.138 11.238 11.463 -0.7482 1.5232 0.5594 16445TIP3 OH2 5908 10.910 1.431 1.316 -0.1270 -0.2424 -0.2070 16445TIP3 H1 5909 10.931 1.354 1.263 0.9655 -0.6575 0.7812 16445TIP3 H2 5910 10.837 1.401 1.371 -1.3694 0.2411 -1.5465 16446TIP3 OH2 5911 5.951 9.046 2.799 0.1046 0.2933 0.5209 16446TIP3 H1 5912 6.041 9.050 2.766 1.3888 -2.1144 3.2668 16446TIP3 H2 5913 5.928 8.953 2.794 -2.9303 1.0224 -1.5521 16447TIP3 OH2 5914 1.039 11.257 1.850 0.3406 -0.5332 0.3941 16447TIP3 H1 5915 0.952 11.297 1.849 0.0586 -1.1270 -0.8801 16447TIP3 H2 5916 1.088 11.307 1.915 -0.3986 0.9975 -0.1798 16448TIP3 OH2 5917 4.875 11.431 0.553 -0.4357 -0.3397 0.8826 16448TIP3 H1 5918 4.794 11.381 0.567 -0.7504 0.0020 0.3247 16448TIP3 H2 5919 4.856 11.518 0.589 -0.1993 -0.3660 1.0654 16449TIP3 OH2 5920 6.405 7.190 12.714 0.1012 0.0810 0.1064 16449TIP3 H1 5921 6.430 7.126 12.780 -1.0005 0.5758 1.0474 16449TIP3 H2 5922 6.463 7.264 12.729 0.9427 -0.4259 -0.5641 16450TIP3 OH2 5923 2.569 0.637 11.762 0.1067 -0.0236 -0.0877 16450TIP3 H1 5924 2.568 0.733 11.768 0.3244 -0.0883 1.3646 16450TIP3 H2 5925 2.590 0.608 11.851 -2.5984 -1.4732 0.1764 16451TIP3 OH2 5926 8.302 9.159 0.889 -0.3334 0.0882 -0.7693 16451TIP3 H1 5927 8.233 9.097 0.863 0.8969 -0.3632 -3.2049 16451TIP3 H2 5928 8.259 9.245 0.887 -1.2854 -0.3572 -0.3150 16452TIP3 OH2 5929 9.960 8.581 7.476 -0.5682 -0.1719 -0.1963 16452TIP3 H1 5930 9.914 8.537 7.404 -0.4015 -0.4652 -0.1263 16452TIP3 H2 5931 10.044 8.536 7.481 -0.4362 0.0936 -0.0559 16453TIP3 OH2 5932 4.280 3.683 11.005 0.0421 -0.1195 0.4687 16453TIP3 H1 5933 4.325 3.764 10.981 -0.9918 0.6313 0.9579 16453TIP3 H2 5934 4.269 3.689 11.100 2.2580 -2.0825 0.9319 16454TIP3 OH2 5935 4.562 8.178 1.212 0.4477 0.0541 -0.2275 16454TIP3 H1 5936 4.580 8.096 1.168 1.9466 0.5074 -0.4907 16454TIP3 H2 5937 4.612 8.244 1.164 -0.3687 1.0612 0.2405 16455TIP3 OH2 5938 2.793 11.506 12.534 0.4883 -0.8459 -0.6357 16455TIP3 H1 5939 2.754 11.541 12.614 2.1786 -1.7719 0.6751 16455TIP3 H2 5940 2.748 11.551 12.463 0.3742 1.6155 0.8718 16456TIP3 OH2 5941 11.035 7.208 1.666 -0.7432 0.2995 0.2580 16456TIP3 H1 5942 10.969 7.196 1.598 1.1060 1.8941 -2.0028 16456TIP3 H2 5943 11.107 7.151 1.640 0.2967 1.4894 0.4130 16457TIP3 OH2 5944 9.192 1.147 4.102 0.1160 0.1931 0.3252 16457TIP3 H1 5945 9.147 1.100 4.032 -0.0809 1.3879 -0.3824 16457TIP3 H2 5946 9.121 1.177 4.159 0.1364 0.6176 0.1340 16458TIP3 OH2 5947 6.604 9.830 0.407 0.0287 -0.6815 -0.0533 16458TIP3 H1 5948 6.556 9.907 0.374 0.6137 0.4088 1.5157 16458TIP3 H2 5949 6.557 9.804 0.486 0.6831 -1.0326 0.2302 16459TIP3 OH2 5950 7.557 5.214 0.391 0.8011 -0.1235 0.2842 16459TIP3 H1 5951 7.626 5.274 0.421 1.0081 -1.4821 2.9007 16459TIP3 H2 5952 7.597 5.127 0.398 -0.1110 -0.7379 -1.5139 16460TIP3 OH2 5953 4.532 5.811 9.272 -0.9951 -0.0549 0.5930 16460TIP3 H1 5954 4.441 5.827 9.299 -1.1215 -2.8763 2.2193 16460TIP3 H2 5955 4.529 5.726 9.228 0.9872 -0.6173 1.4729 16461TIP3 OH2 5956 8.164 7.112 11.710 0.4702 0.1110 0.1854 16461TIP3 H1 5957 8.109 7.097 11.633 1.2511 -0.4571 -0.2784 16461TIP3 H2 5958 8.230 7.176 11.680 1.1082 -0.5257 0.2108 16462TIP3 OH2 5959 7.932 11.014 12.385 0.5653 0.6855 -0.1124 16462TIP3 H1 5960 7.900 10.932 12.347 0.4740 0.1712 1.0214 16462TIP3 H2 5961 7.886 11.082 12.336 0.1758 0.0443 -0.6660 16463TIP3 OH2 5962 3.355 10.660 3.750 0.9796 0.9408 0.3900 16463TIP3 H1 5963 3.320 10.615 3.826 0.5991 0.7717 0.1134 16463TIP3 H2 5964 3.432 10.609 3.725 0.7855 0.6856 0.3228 16464TIP3 OH2 5965 9.395 5.611 1.350 -0.0500 0.0162 0.1468 16464TIP3 H1 5966 9.362 5.634 1.437 -2.1477 -1.1736 -0.2695 16464TIP3 H2 5967 9.449 5.534 1.365 1.1588 0.9218 0.6064 16465TIP3 OH2 5968 7.765 5.095 12.061 -0.1947 -0.5404 0.4514 16465TIP3 H1 5969 7.698 5.044 12.014 -0.5928 -1.4815 1.9668 16465TIP3 H2 5970 7.791 5.038 12.134 -0.7963 1.4810 2.3607 16466TIP3 OH2 5971 0.207 0.609 2.005 -0.9923 -0.5891 0.0612 16466TIP3 H1 5972 0.157 0.690 2.004 -1.8228 -1.0413 1.5658 16466TIP3 H2 5973 0.153 0.547 1.957 -0.0430 -0.1195 -1.6882 16467TIP3 OH2 5974 7.296 2.302 11.707 0.1173 -0.5136 -0.2781 16467TIP3 H1 5975 7.289 2.260 11.621 0.9781 -1.0487 -0.1100 16467TIP3 H2 5976 7.340 2.385 11.690 -0.6386 -0.1450 -0.4765 16468TIP3 OH2 5977 3.373 11.169 1.526 -0.9319 0.3234 0.0322 16468TIP3 H1 5978 3.431 11.245 1.518 0.6455 -0.9361 -0.8665 16468TIP3 H2 5979 3.304 11.185 1.461 1.3165 -0.6206 -2.7700 16469TIP3 OH2 5980 9.549 11.706 9.819 -0.3155 0.7872 -0.1349 16469TIP3 H1 5981 9.578 11.693 9.909 -2.6211 -1.4072 0.4065 16469TIP3 H2 5982 9.576 11.626 9.774 1.2149 2.0424 -1.5925 16470TIP3 OH2 5983 8.162 5.230 9.068 0.4711 -0.5011 -0.0629 16470TIP3 H1 5984 8.084 5.285 9.067 0.1506 -0.9348 -1.1596 16470TIP3 H2 5985 8.235 5.291 9.076 0.0351 -0.0921 0.9843 16471TIP3 OH2 5986 6.679 5.509 0.622 0.1693 0.2285 0.0909 16471TIP3 H1 5987 6.659 5.564 0.545 1.1786 -1.6757 -1.6402 16471TIP3 H2 5988 6.757 5.550 0.660 -0.4934 1.3499 0.2999 16472TIP3 OH2 5989 5.278 8.215 2.435 0.2806 0.1505 0.9829 16472TIP3 H1 5990 5.267 8.123 2.458 1.2008 -0.7271 -1.6720 16472TIP3 H2 5991 5.347 8.247 2.493 0.6603 -1.1183 1.2603 16473TIP3 OH2 5992 5.646 0.935 12.976 0.3457 0.5229 0.1096 16473TIP3 H1 5993 5.661 1.027 12.997 1.0068 0.6998 -1.0851 16473TIP3 H2 5994 5.556 0.918 13.004 0.9632 0.8714 2.5534 16474TIP3 OH2 5995 2.949 4.288 8.872 -0.1312 0.1778 -0.8810 16474TIP3 H1 5996 2.964 4.355 8.806 -2.1159 0.5695 -0.9935 16474TIP3 H2 5997 2.961 4.205 8.826 1.0578 0.4297 -1.0580 16475TIP3 OH2 5998 4.393 2.659 12.424 -0.5338 -0.2141 -0.1445 16475TIP3 H1 5999 4.487 2.676 12.429 -0.2245 -1.9085 0.6033 16475TIP3 H2 6000 4.366 2.691 12.338 0.8546 -0.2555 -0.6056 16476TIP3 OH2 6001 6.923 11.624 12.656 0.7227 0.7255 -0.2860 16476TIP3 H1 6002 6.900 11.714 12.676 -0.7470 0.5481 -0.9747 16476TIP3 H2 6003 6.975 11.595 12.730 1.4424 2.2061 -0.1800 16477TIP3 OH2 6004 4.263 3.404 1.716 0.1484 -0.1608 0.2289 16477TIP3 H1 6005 4.355 3.382 1.701 0.0311 -0.2710 -0.3366 16477TIP3 H2 6006 4.225 3.410 1.629 -0.9596 -2.5922 0.4487 16478TIP3 OH2 6007 6.142 7.011 11.106 -0.1520 -0.6256 -0.2771 16478TIP3 H1 6008 6.218 7.061 11.076 -0.3630 1.7136 2.6517 16478TIP3 H2 6009 6.169 6.975 11.190 -1.0678 -3.0580 -0.9467 16479TIP3 OH2 6010 3.879 8.779 3.004 0.2698 0.0911 0.0173 16479TIP3 H1 6011 3.967 8.770 2.965 -0.9251 0.1090 -2.9640 16479TIP3 H2 6012 3.827 8.712 2.960 -0.8330 -1.4302 3.3224 16480TIP3 OH2 6013 3.422 9.988 12.976 0.0918 0.2331 -0.4469 16480TIP3 H1 6014 3.443 10.072 13.016 -0.4544 -0.6329 1.8295 16480TIP3 H2 6015 3.432 9.925 13.047 -0.9477 -1.4269 -1.7093 16481TIP3 OH2 6016 7.544 11.360 9.815 -0.1419 -0.4298 0.1455 16481TIP3 H1 6017 7.554 11.266 9.832 0.0555 -0.1379 1.8300 16481TIP3 H2 6018 7.461 11.367 9.768 -1.2423 -1.2807 1.8491 16482TIP3 OH2 6019 1.065 8.445 0.637 -0.2196 0.0133 0.2825 16482TIP3 H1 6020 0.981 8.414 0.605 0.6332 -1.7179 -0.4263 16482TIP3 H2 6021 1.110 8.366 0.668 2.2794 0.3498 -2.0509 16483TIP3 OH2 6022 9.648 5.809 11.363 -0.7923 -1.1687 0.5188 16483TIP3 H1 6023 9.555 5.794 11.349 -0.8687 -0.0440 -0.3269 16483TIP3 H2 6024 9.691 5.734 11.322 -1.2280 -0.1438 -2.0065 16484TIP3 OH2 6025 3.037 8.542 4.518 -0.0034 0.2495 -0.3211 16484TIP3 H1 6026 3.088 8.479 4.569 0.5155 2.1063 1.6421 16484TIP3 H2 6027 2.946 8.514 4.529 0.1818 0.0804 0.8960 16485TIP3 OH2 6028 8.331 5.631 11.403 0.6514 -0.5095 -0.7189 16485TIP3 H1 6029 8.241 5.637 11.370 -0.7500 -0.7890 2.6357 16485TIP3 H2 6030 8.348 5.537 11.409 -0.1607 -0.5955 1.5329 16486TIP3 OH2 6031 3.608 10.690 1.480 -0.2069 -0.1779 -0.0243 16486TIP3 H1 6032 3.584 10.770 1.527 0.9594 0.1686 0.0225 16486TIP3 H2 6033 3.703 10.697 1.468 0.2152 -2.3414 1.4573 16487TIP3 OH2 6034 1.163 2.060 11.378 -0.0480 -0.1760 0.7236 16487TIP3 H1 6035 1.244 2.088 11.421 0.3344 -0.7467 0.3824 16487TIP3 H2 6036 1.096 2.119 11.413 0.9074 1.9672 -0.8320 16488TIP3 OH2 6037 7.513 11.182 12.339 -0.9423 -0.2091 0.1684 16488TIP3 H1 6038 7.476 11.267 12.360 -1.6738 -0.7076 0.9277 16488TIP3 H2 6039 7.597 11.202 12.296 -2.9787 1.0239 -3.7021 16489TIP3 OH2 6040 7.997 5.663 3.352 -0.0724 -0.9678 0.2841 16489TIP3 H1 6041 8.028 5.683 3.264 -0.1672 1.0787 0.6770 16489TIP3 H2 6042 8.075 5.667 3.407 -0.1431 -1.4452 0.4255 16490TIP3 OH2 6043 4.561 5.514 3.772 0.0953 -0.6255 0.0243 16490TIP3 H1 6044 4.601 5.439 3.727 -1.3323 -3.0430 2.4922 16490TIP3 H2 6045 4.629 5.544 3.832 -0.1513 -1.6976 0.8770 16491TIP3 OH2 6046 5.267 3.381 2.954 0.2816 0.3320 0.4314 16491TIP3 H1 6047 5.269 3.287 2.934 -0.5331 0.4947 -0.4893 16491TIP3 H2 6048 5.357 3.410 2.940 -0.0079 0.2286 -2.2110 16492TIP3 OH2 6049 11.263 11.168 12.371 -0.5014 -0.2068 0.2492 16492TIP3 H1 6050 11.285 11.076 12.355 1.0130 -0.0937 1.3461 16492TIP3 H2 6051 11.183 11.165 12.423 1.5254 -1.2284 3.6922 16493TIP3 OH2 6052 4.708 0.501 0.102 0.1720 0.0256 -0.2420 16493TIP3 H1 6053 4.625 0.508 0.150 -0.7953 -0.7521 -1.7021 16493TIP3 H2 6054 4.750 0.586 0.114 -1.4509 0.9119 -0.5103 16494TIP3 OH2 6055 1.759 7.606 8.640 -0.0915 0.0071 -0.6917 16494TIP3 H1 6056 1.778 7.600 8.733 1.9998 1.3317 -0.9713 16494TIP3 H2 6057 1.743 7.699 8.624 -1.3496 -0.3283 -1.5214 16495TIP3 OH2 6058 2.864 5.303 0.181 -0.0403 0.3151 -0.5516 16495TIP3 H1 6059 2.856 5.232 0.245 -0.1879 -0.5093 -1.4541 16495TIP3 H2 6060 2.895 5.260 0.102 -3.2245 0.6307 -2.1486 16496TIP3 OH2 6061 4.411 4.620 2.398 -0.5602 -0.3675 0.1805 16496TIP3 H1 6062 4.329 4.572 2.383 -1.2493 0.9838 -0.5536 16496TIP3 H2 6063 4.391 4.677 2.472 -0.0228 -0.5603 0.4816 16497TIP3 OH2 6064 5.174 10.696 12.802 0.2209 0.0209 0.8202 16497TIP3 H1 6065 5.089 10.738 12.791 1.1449 1.6533 -0.3489 16497TIP3 H2 6066 5.232 10.765 12.835 1.5959 -0.4970 -0.3881 16498TIP3 OH2 6067 6.057 2.840 1.528 -0.0853 -0.0700 -0.0474 16498TIP3 H1 6068 6.022 2.762 1.486 -0.1377 -0.4470 0.6860 16498TIP3 H2 6069 6.144 2.814 1.558 -1.0908 -0.7330 2.5870 16499TIP3 OH2 6070 4.590 2.269 12.349 -0.2338 -0.0671 0.0537 16499TIP3 H1 6071 4.517 2.207 12.350 0.2581 -0.6582 0.6339 16499TIP3 H2 6072 4.600 2.295 12.441 0.1482 0.1738 -0.0552 16500TIP3 OH2 6073 1.460 6.303 12.750 -0.4878 -0.5024 -0.3443 16500TIP3 H1 6074 1.544 6.263 12.770 -0.2354 -0.5097 -1.4038 16500TIP3 H2 6075 1.416 6.308 12.835 -0.6359 -3.2326 -0.1823 16501TIP3 OH2 6076 6.054 10.053 1.474 -0.3732 -0.3471 -0.4928 16501TIP3 H1 6077 5.993 10.115 1.434 1.4203 1.8500 -0.0228 16501TIP3 H2 6078 6.022 10.040 1.563 -0.4051 0.4628 -0.3807 16502TIP3 OH2 6079 2.030 10.142 0.594 0.3649 0.3095 0.6520 16502TIP3 H1 6080 2.069 10.065 0.553 2.5944 1.2710 0.8034 16502TIP3 H2 6081 2.015 10.203 0.522 -0.4594 0.1368 0.6632 16503TIP3 OH2 6082 3.237 7.830 10.866 0.4478 0.1228 0.1524 16503TIP3 H1 6083 3.164 7.835 10.805 -0.6173 -0.2799 1.3387 16503TIP3 H2 6084 3.247 7.737 10.885 0.5023 0.2672 0.8692 16504TIP3 OH2 6085 3.457 3.080 9.831 0.2981 0.0790 0.4829 16504TIP3 H1 6086 3.424 2.991 9.819 0.5339 0.0109 0.3217 16504TIP3 H2 6087 3.532 3.085 9.772 -0.1644 0.6332 -0.0635 16505TIP3 OH2 6088 2.511 7.380 12.014 0.4393 -0.0156 -0.0809 16505TIP3 H1 6089 2.503 7.367 11.919 0.2479 -0.8517 0.0406 16505TIP3 H2 6090 2.537 7.472 12.024 1.3020 -0.1483 -0.9754 16506TIP3 OH2 6091 5.079 9.527 1.751 -0.4925 0.3643 -0.3940 16506TIP3 H1 6092 5.104 9.614 1.717 -0.6271 0.4940 -0.1573 16506TIP3 H2 6093 5.021 9.545 1.824 0.4353 0.0989 0.4265 16507TIP3 OH2 6094 4.489 9.068 12.753 0.4075 -0.1146 -0.4833 16507TIP3 H1 6095 4.487 8.987 12.804 -0.5279 -0.4401 -1.0187 16507TIP3 H2 6096 4.582 9.086 12.739 0.6114 -1.4289 -0.8887 16508TIP3 OH2 6097 3.518 6.461 4.065 -0.5313 0.1693 0.6962 16508TIP3 H1 6098 3.515 6.428 3.975 0.5662 2.4725 -0.2571 16508TIP3 H2 6099 3.431 6.444 4.100 -0.6056 -1.9164 -0.3224 16509TIP3 OH2 6100 1.568 5.842 2.187 -0.1094 0.3096 0.0252 16509TIP3 H1 6101 1.659 5.821 2.168 0.2374 0.8435 1.0225 16509TIP3 H2 6102 1.546 5.912 2.124 -0.0254 -0.2208 -0.6022 16510TIP3 OH2 6103 11.242 1.995 3.562 0.2497 -0.4883 -0.1012 16510TIP3 H1 6104 11.197 1.911 3.553 1.7164 -1.4306 0.9779 16510TIP3 H2 6105 11.259 2.022 3.472 1.8430 -2.5440 -0.4849 16511TIP3 OH2 6106 10.507 2.441 10.751 0.4717 0.1222 0.0275 16511TIP3 H1 6107 10.414 2.447 10.770 -0.0556 -0.7119 -2.0558 16511TIP3 H2 6108 10.524 2.511 10.689 1.1790 0.0864 0.1686 16512TIP3 OH2 6109 6.252 8.377 10.020 0.4378 -0.2767 0.5027 16512TIP3 H1 6110 6.234 8.286 10.044 0.9952 -0.2954 0.8516 16512TIP3 H2 6111 6.238 8.426 10.101 -2.1922 0.2889 -0.2044 16513TIP3 OH2 6112 11.021 6.332 1.682 0.4864 0.5518 -0.2223 16513TIP3 H1 6113 10.960 6.285 1.626 1.1938 0.1412 -0.6662 16513TIP3 H2 6114 10.980 6.418 1.695 -0.6917 -0.0792 0.3956 16514TIP3 OH2 6115 9.317 3.263 10.935 0.8116 0.6374 -0.1157 16514TIP3 H1 6116 9.269 3.186 10.966 0.9430 0.0002 -1.4461 16514TIP3 H2 6117 9.387 3.274 10.999 1.5116 -1.0868 -0.5169 16515TIP3 OH2 6118 11.259 8.467 1.879 0.0607 -0.3201 -0.0628 16515TIP3 H1 6119 11.271 8.561 1.871 0.3189 -0.2769 0.7030 16515TIP3 H2 6120 11.342 8.435 1.916 0.9817 -1.2107 -2.7005 16516TIP3 OH2 6121 1.303 8.707 3.435 -0.4116 0.2936 -0.3256 16516TIP3 H1 6122 1.234 8.682 3.496 -1.1144 -2.9327 -2.1688 16516TIP3 H2 6123 1.383 8.705 3.486 -1.4411 2.6810 1.5341 16517TIP3 OH2 6124 7.784 6.548 0.115 -0.3617 0.5096 -0.2369 16517TIP3 H1 6125 7.861 6.516 0.068 -0.4374 1.2448 -0.8787 16517TIP3 H2 6126 7.745 6.612 0.056 -1.7214 -0.1626 -0.1051 16518TIP3 OH2 6127 6.772 2.770 9.416 0.5126 0.1898 -0.6396 16518TIP3 H1 6128 6.812 2.692 9.455 0.0566 -0.5646 -1.6522 16518TIP3 H2 6129 6.679 2.751 9.413 0.2355 1.2932 0.2209 16519TIP3 OH2 6130 2.056 11.179 3.283 0.0614 -0.1372 0.1889 16519TIP3 H1 6131 1.960 11.179 3.284 -0.0008 -1.8782 2.3944 16519TIP3 H2 6132 2.081 11.225 3.363 1.1536 1.3681 -0.9524 16520TIP3 OH2 6133 11.565 6.843 2.300 -0.0400 -0.0444 -0.0925 16520TIP3 H1 6134 11.505 6.790 2.248 0.5773 0.8599 -1.8208 16520TIP3 H2 6135 11.545 6.934 2.275 0.4141 0.4101 1.1273 16521TIP3 OH2 6136 6.058 0.300 3.788 0.1769 -0.3084 0.1919 16521TIP3 H1 6137 6.153 0.289 3.792 -0.1050 -3.2741 0.9172 16521TIP3 H2 6138 6.027 0.226 3.736 -1.7273 0.8943 -0.4823 16522TIP3 OH2 6139 3.207 8.933 3.342 -0.4562 0.2597 -0.1081 16522TIP3 H1 6140 3.138 8.986 3.382 0.0634 0.6509 0.2890 16522TIP3 H2 6141 3.284 8.947 3.399 0.0958 0.2634 -0.8391 16523TIP3 OH2 6142 1.756 3.282 12.759 -0.8679 0.2979 0.1035 16523TIP3 H1 6143 1.849 3.304 12.758 -0.9571 0.7262 0.6894 16523TIP3 H2 6144 1.751 3.202 12.812 -0.9141 0.6961 0.7101 16524TIP3 OH2 6145 5.193 10.229 1.323 0.1249 -0.4660 0.0264 16524TIP3 H1 6146 5.222 10.319 1.309 0.2002 -0.9086 -3.3174 16524TIP3 H2 6147 5.105 10.226 1.286 -0.3275 -1.5261 1.1434 16525TIP3 OH2 6148 8.176 3.819 11.424 -0.0647 0.2130 0.2972 16525TIP3 H1 6149 8.159 3.762 11.498 -1.1210 -1.1850 -0.9613 16525TIP3 H2 6150 8.271 3.830 11.423 0.6095 -3.9759 -1.0598 16526TIP3 OH2 6151 6.141 1.324 0.423 -0.7304 -0.6764 -0.5708 16526TIP3 H1 6152 6.146 1.234 0.453 -2.1635 -0.2598 1.0577 16526TIP3 H2 6153 6.049 1.338 0.402 -0.5807 0.4828 -0.5542 16527TIP3 OH2 6154 10.326 10.259 2.167 0.4241 0.0746 -0.2335 16527TIP3 H1 6155 10.287 10.295 2.246 0.1786 -1.8059 0.5593 16527TIP3 H2 6156 10.402 10.210 2.198 0.0837 -1.0507 -1.1064 16528TIP3 OH2 6157 0.010 6.507 8.896 -0.0628 -0.0087 0.0458 16528TIP3 H1 6158 0.101 6.482 8.917 0.0742 -0.7675 -1.3572 16528TIP3 H2 6159 -0.035 6.424 8.884 -0.5409 0.3744 -0.8960 16529TIP3 OH2 6160 3.237 10.528 3.964 -0.6533 0.4451 -0.3090 16529TIP3 H1 6161 3.189 10.447 3.982 1.0837 -0.9760 -1.7187 16529TIP3 H2 6162 3.271 10.555 4.049 -0.7493 -0.6344 0.0892 16530TIP3 OH2 6163 10.780 9.091 12.752 -0.1533 0.0318 -0.2865 16530TIP3 H1 6164 10.870 9.065 12.733 0.4453 0.8689 1.2480 16530TIP3 H2 6165 10.786 9.140 12.834 -1.8463 1.1751 -0.7986 16531TIP3 OH2 6166 6.958 8.802 1.893 -0.7810 0.3516 -0.1043 16531TIP3 H1 6167 6.989 8.829 1.806 0.7785 -0.6973 0.0773 16531TIP3 H2 6168 6.959 8.707 1.890 1.5112 0.2301 1.7465 16532TIP3 OH2 6169 6.411 4.333 1.130 -0.3330 -0.0872 0.2360 16532TIP3 H1 6170 6.506 4.338 1.138 -0.2933 -0.9485 0.3549 16532TIP3 H2 6171 6.381 4.422 1.150 0.2994 -0.2702 2.1990 16533TIP3 OH2 6172 0.101 11.315 2.528 -0.1185 0.2211 0.5715 16533TIP3 H1 6173 0.015 11.281 2.503 0.7922 -2.1963 0.4422 16533TIP3 H2 6174 0.082 11.382 2.594 -2.0477 -1.7991 2.2273 16534TIP3 OH2 6175 9.537 2.553 12.881 -0.2110 0.1287 0.2043 16534TIP3 H1 6176 9.576 2.560 12.794 0.7602 -1.0412 0.5199 16534TIP3 H2 6177 9.515 2.643 12.905 0.7041 0.6069 -0.7119 16535TIP3 OH2 6178 7.340 3.858 2.456 0.0924 -0.0489 -0.0283 16535TIP3 H1 6179 7.291 3.939 2.470 -0.2738 -0.1517 -0.6400 16535TIP3 H2 6180 7.294 3.815 2.384 0.0304 -1.0021 0.5592 16536TIP3 OH2 6181 7.688 3.888 11.441 0.1989 0.2767 0.3275 16536TIP3 H1 6182 7.597 3.918 11.435 -0.1142 -0.5586 0.6419 16536TIP3 H2 6183 7.696 3.854 11.531 1.0443 1.0185 0.5466 16537TIP3 OH2 6184 3.922 0.762 0.069 0.5406 0.8962 0.4695 16537TIP3 H1 6185 3.941 0.675 0.105 0.3598 0.3107 -0.8031 16537TIP3 H2 6186 3.848 0.793 0.121 0.0041 -0.1075 0.3392 16538TIP3 OH2 6187 0.999 10.740 3.977 -0.0726 0.2481 0.3052 16538TIP3 H1 6188 0.999 10.660 3.925 -2.2128 1.1787 -1.2707 16538TIP3 H2 6189 1.005 10.709 4.068 -0.0525 -1.6307 -0.2963 16539TIP3 OH2 6190 7.300 8.920 11.327 -0.0308 -0.2392 0.8624 16539TIP3 H1 6191 7.290 8.827 11.348 2.2016 -0.4146 1.4907 16539TIP3 H2 6192 7.351 8.955 11.400 -0.4253 1.3845 0.3912 16540TIP3 OH2 6193 11.645 0.136 2.980 0.0796 0.1944 -0.9809 16540TIP3 H1 6194 11.692 0.199 3.035 2.0040 -0.5101 -1.7549 16540TIP3 H2 6195 11.642 0.178 2.894 -0.3927 0.0605 -1.0328 16541TIP3 OH2 6196 11.820 5.209 8.928 -0.2902 0.3854 0.4904 16541TIP3 H1 6197 11.755 5.209 8.998 0.6983 1.6556 1.4585 16541TIP3 H2 6198 11.787 5.274 8.865 -1.1878 -0.7708 -0.2828 16542TIP3 OH2 6199 3.030 10.929 11.484 -0.6566 0.4735 -0.1566 16542TIP3 H1 6200 3.041 10.915 11.390 -2.2083 0.7531 -0.4052 16542TIP3 H2 6201 2.970 10.861 11.512 -0.3879 0.5365 0.5917 16543TIP3 OH2 6202 7.033 9.574 4.720 1.0092 -0.9924 -1.0235 16543TIP3 H1 6203 6.947 9.532 4.723 -0.2786 1.5085 -0.6930 16543TIP3 H2 6204 7.076 9.548 4.801 -1.6257 1.8979 1.5416 16544TIP3 OH2 6205 6.005 5.267 8.853 0.4814 0.2755 0.0710 16544TIP3 H1 6206 5.918 5.256 8.891 1.8543 -0.6645 3.2467 16544TIP3 H2 6207 5.990 5.320 8.774 -2.9498 -0.0842 0.3286 16545TIP3 OH2 6208 4.289 3.860 10.178 -0.5009 -0.2832 -0.1655 16545TIP3 H1 6209 4.375 3.856 10.219 -0.4101 -0.4216 -0.3659 16545TIP3 H2 6210 4.251 3.773 10.193 -1.3595 0.3359 1.5267 16546TIP3 OH2 6211 5.223 4.182 3.009 -0.0014 0.5114 -0.1283 16546TIP3 H1 6212 5.271 4.100 3.020 1.1885 1.4173 1.8112 16546TIP3 H2 6213 5.284 4.240 2.964 -0.2359 0.8410 -0.0259 16547TIP3 OH2 6214 4.834 2.356 9.840 -0.2889 -0.2664 -0.4873 16547TIP3 H1 6215 4.928 2.350 9.825 -0.0686 -0.1926 0.7216 16547TIP3 H2 6216 4.814 2.449 9.833 0.1489 0.0079 1.3814 16548TIP3 OH2 6217 1.293 9.657 3.454 0.1491 -0.2081 -0.0984 16548TIP3 H1 6218 1.386 9.664 3.430 -0.1253 0.4563 -1.0330 16548TIP3 H2 6219 1.294 9.630 3.546 1.2727 -0.0372 -0.0459 16549TIP3 OH2 6220 7.894 7.425 1.332 -0.2906 -0.4460 0.2295 16549TIP3 H1 6221 7.801 7.406 1.344 -0.2218 -0.1474 1.3799 16549TIP3 H2 6222 7.898 7.521 1.325 -0.1776 -0.5256 -1.0107 16550TIP3 OH2 6223 5.092 8.675 9.477 -0.2639 0.4519 -0.6235 16550TIP3 H1 6224 5.098 8.768 9.498 -1.5305 0.3244 0.4252 16550TIP3 H2 6225 5.033 8.672 9.402 0.1163 0.5189 -0.9284 16551TIP3 OH2 6226 11.809 10.895 2.698 0.7654 0.0069 -0.1788 16551TIP3 H1 6227 11.721 10.928 2.718 0.9583 0.1864 0.4204 16551TIP3 H2 6228 11.808 10.804 2.728 1.1385 0.3551 0.9473 16552TIP3 OH2 6229 1.451 1.699 4.943 0.4989 -0.2467 -0.0428 16552TIP3 H1 6230 1.471 1.776 4.890 0.6273 0.9052 1.6047 16552TIP3 H2 6231 1.379 1.656 4.897 0.2005 1.0415 -0.8266 16553TIP3 OH2 6232 10.916 8.003 1.281 -0.1975 0.0943 -0.3219 16553TIP3 H1 6233 10.929 8.039 1.369 0.9495 -1.3560 0.1320 16553TIP3 H2 6234 10.942 7.912 1.288 -0.5090 -0.1623 -2.0820 16554TIP3 OH2 6235 10.214 4.196 12.206 0.1312 0.0947 0.4298 16554TIP3 H1 6236 10.168 4.183 12.123 -1.1930 -0.6489 1.2351 16554TIP3 H2 6237 10.253 4.110 12.224 -0.4600 -0.0439 1.0687 16555TIP3 OH2 6238 7.977 10.320 0.476 -0.2460 -0.5001 0.0723 16555TIP3 H1 6239 7.972 10.248 0.414 1.2364 -1.2384 0.7508 16555TIP3 H2 6240 7.897 10.313 0.528 -0.1594 -1.6272 0.0838 16556TIP3 OH2 6241 5.369 10.345 9.468 0.3506 -0.5051 0.3299 16556TIP3 H1 6242 5.442 10.303 9.422 -0.0498 -0.9317 0.0759 16556TIP3 H2 6243 5.410 10.414 9.520 0.9737 -0.9565 0.4488 16557TIP3 OH2 6244 7.232 0.739 10.848 -0.4207 -0.0355 -0.8525 16557TIP3 H1 6245 7.306 0.757 10.790 0.3028 2.5857 0.7282 16557TIP3 H2 6246 7.266 0.676 10.912 -0.5861 -1.3011 -1.9750 16558TIP3 OH2 6247 4.621 6.084 1.955 0.9469 -0.1412 -0.3839 16558TIP3 H1 6248 4.688 6.149 1.932 0.4766 0.3080 -0.5132 16558TIP3 H2 6249 4.579 6.121 2.033 -0.7623 0.7889 -1.6857 16559TIP3 OH2 6250 1.150 3.250 11.382 -0.2447 -0.1313 -0.2694 16559TIP3 H1 6251 1.243 3.238 11.399 -0.2127 1.5138 0.9497 16559TIP3 H2 6252 1.144 3.264 11.288 0.8983 0.8496 -0.2127 16560TIP3 OH2 6253 2.733 5.966 12.322 -0.1306 0.7717 0.5109 16560TIP3 H1 6254 2.773 6.030 12.264 -0.2742 -0.2820 -0.7990 16560TIP3 H2 6255 2.807 5.921 12.364 0.1352 -0.9412 -1.6456 16561TIP3 OH2 6256 11.439 9.957 12.680 -0.1531 0.3241 0.4811 16561TIP3 H1 6257 11.449 9.872 12.637 -2.2972 -0.4399 1.3783 16561TIP3 H2 6258 11.519 10.005 12.658 -0.0302 -0.9595 -2.1748 16562TIP3 OH2 6259 6.941 2.225 12.116 0.2693 0.2776 -0.1043 16562TIP3 H1 6260 6.871 2.291 12.121 0.8691 0.9001 0.3540 16562TIP3 H2 6261 6.974 2.232 12.027 -0.2121 0.0175 -0.3075 16563TIP3 OH2 6262 7.164 10.489 2.853 -0.0999 0.0101 -0.0512 16563TIP3 H1 6263 7.259 10.500 2.843 -0.2590 2.2752 0.2521 16563TIP3 H2 6264 7.126 10.563 2.804 -1.6277 -0.0054 1.0297 16564TIP3 OH2 6265 1.335 7.493 11.762 -0.7325 0.2284 -0.8406 16564TIP3 H1 6266 1.394 7.435 11.810 -0.2445 0.0231 -1.6508 16564TIP3 H2 6267 1.251 7.486 11.807 -0.0342 0.9007 0.6383 16565TIP3 OH2 6268 11.412 10.552 12.936 -0.0091 0.2096 0.1755 16565TIP3 H1 6269 11.395 10.646 12.940 0.3223 0.2456 0.8941 16565TIP3 H2 6270 11.420 10.533 12.842 0.9059 1.0735 0.0668 16566TIP3 OH2 6271 9.870 10.669 4.173 0.4987 0.3655 -0.1147 16566TIP3 H1 6272 9.801 10.732 4.153 1.3691 1.3565 -0.0584 16566TIP3 H2 6273 9.948 10.703 4.130 1.0562 -0.5391 0.1343 16567TIP3 OH2 6274 11.511 6.542 0.459 -0.0969 -0.1601 0.0978 16567TIP3 H1 6275 11.437 6.541 0.519 -0.5799 3.1186 -0.2448 16567TIP3 H2 6276 11.588 6.544 0.515 -0.4099 -0.2550 0.5317 16568TIP3 OH2 6277 9.931 11.057 0.734 -0.3632 0.3019 0.5517 16568TIP3 H1 6278 9.952 11.145 0.702 2.3323 -0.0931 0.9232 16568TIP3 H2 6279 9.968 10.998 0.668 -1.2612 -0.5485 0.7943 16569TIP3 OH2 6280 8.625 0.673 2.910 0.1169 0.4127 -0.3885 16569TIP3 H1 6281 8.551 0.732 2.894 -1.5315 -1.8512 -1.6167 16569TIP3 H2 6282 8.597 0.617 2.982 0.9308 -0.0057 -0.3849 16570TIP3 OH2 6283 9.741 10.975 12.864 -0.0601 0.0247 -0.2151 16570TIP3 H1 6284 9.813 10.932 12.910 -0.0750 1.2236 0.9813 16570TIP3 H2 6285 9.674 10.907 12.854 -1.1276 0.2666 3.8394 16571TIP3 OH2 6286 9.842 7.600 8.489 -0.1325 0.2342 -0.0925 16571TIP3 H1 6287 9.776 7.561 8.546 1.9620 -1.6060 1.2669 16571TIP3 H2 6288 9.821 7.568 8.401 -2.0257 1.1697 -0.0213 16572TIP3 OH2 6289 3.238 4.771 3.962 -0.1693 -0.2641 -0.5756 16572TIP3 H1 6290 3.230 4.861 3.929 1.8652 -0.0135 -0.5138 16572TIP3 H2 6291 3.318 4.772 4.014 -1.1859 -1.6352 1.1405 16573TIP3 OH2 6292 2.592 2.126 3.529 -0.2236 0.4537 -0.1453 16573TIP3 H1 6293 2.547 2.054 3.485 0.8594 0.0837 -0.6855 16573TIP3 H2 6294 2.578 2.202 3.472 0.4337 0.1748 -0.6918 16574TIP3 OH2 6295 3.235 4.610 2.393 0.4926 0.2509 -0.5021 16574TIP3 H1 6296 3.148 4.651 2.391 -0.3466 -0.9219 3.5787 16574TIP3 H2 6297 3.225 4.531 2.339 -0.4460 0.9290 -1.3767 16575TIP3 OH2 6298 9.544 11.383 4.807 -0.4835 -0.0317 0.1860 16575TIP3 H1 6299 9.477 11.316 4.795 -1.7484 1.6627 -3.5388 16575TIP3 H2 6300 9.613 11.360 4.745 -0.0104 1.0177 0.2968 16576TIP3 OH2 6301 6.687 9.664 9.735 0.2450 -0.1446 0.0293 16576TIP3 H1 6302 6.722 9.730 9.795 1.2873 1.1059 -1.8455 16576TIP3 H2 6303 6.653 9.714 9.661 -1.4805 -1.6070 -0.2312 16577TIP3 OH2 6304 3.368 9.061 12.089 -0.4529 0.1984 -0.0143 16577TIP3 H1 6305 3.355 9.003 12.163 1.6591 0.5106 0.6725 16577TIP3 H2 6306 3.436 9.019 12.037 -0.0507 1.2502 -0.3680 16578TIP3 OH2 6307 8.213 4.838 12.970 0.1380 0.5500 0.0828 16578TIP3 H1 6308 8.189 4.771 12.906 -0.3853 -1.2133 2.0129 16578TIP3 H2 6309 8.308 4.844 12.965 0.2394 -0.7127 0.1891 16579TIP3 OH2 6310 11.798 0.774 11.081 -0.0378 0.2078 -1.2844 16579TIP3 H1 6311 11.718 0.729 11.110 -0.9350 1.6907 -1.3638 16579TIP3 H2 6312 11.767 0.849 11.031 1.3943 1.5117 -0.2952 16580TIP3 OH2 6313 7.923 6.539 4.514 0.1747 -0.5501 0.0550 16580TIP3 H1 6314 7.898 6.452 4.547 3.9414 -2.4976 -1.5650 16580TIP3 H2 6315 7.873 6.550 4.434 -1.1017 -0.6743 0.8000 16581TIP3 OH2 6316 11.179 1.049 2.539 0.5414 -0.7348 -0.0454 16581TIP3 H1 6317 11.127 0.969 2.536 0.9567 -0.9831 -0.8039 16581TIP3 H2 6318 11.183 1.071 2.632 0.0509 -1.3431 0.1287 16582TIP3 OH2 6319 7.389 3.658 10.040 -0.3530 0.3653 0.3861 16582TIP3 H1 6320 7.369 3.709 9.962 0.2472 0.6695 0.4216 16582TIP3 H2 6321 7.366 3.568 10.017 -0.5927 0.5230 0.0151 16583TIP3 OH2 6322 2.508 9.988 3.676 -0.3128 0.4569 -0.2290 16583TIP3 H1 6323 2.539 10.058 3.619 -1.9843 0.2552 -1.4693 16583TIP3 H2 6324 2.470 10.034 3.751 0.4305 0.7845 -0.0404 16584TIP3 OH2 6325 1.352 6.406 0.784 0.6036 0.4707 0.0054 16584TIP3 H1 6326 1.262 6.374 0.777 0.2597 1.3165 0.4688 16584TIP3 H2 6327 1.353 6.459 0.864 1.5069 0.4962 -0.0118 16585TIP3 OH2 6328 9.990 4.141 8.413 0.1753 0.0564 -0.2071 16585TIP3 H1 6329 9.933 4.095 8.351 -2.1616 -0.6624 2.2603 16585TIP3 H2 6330 10.043 4.072 8.452 -0.6677 -0.0363 0.8256 16586TIP3 OH2 6331 5.318 4.473 9.749 0.1703 0.0802 -0.0300 16586TIP3 H1 6332 5.369 4.550 9.726 0.0955 0.5601 1.3303 16586TIP3 H2 6333 5.227 4.501 9.743 0.1129 -0.1864 -0.4652 16587TIP3 OH2 6334 2.944 7.133 0.250 0.7667 0.5272 0.4910 16587TIP3 H1 6335 2.881 7.139 0.322 1.7521 0.7000 1.3567 16587TIP3 H2 6336 2.890 7.143 0.171 -0.3621 0.1193 1.1782 16588TIP3 OH2 6337 11.162 4.823 10.189 -0.8870 -0.0985 0.2692 16588TIP3 H1 6338 11.066 4.821 10.188 -0.9268 0.9770 0.4731 16588TIP3 H2 6339 11.184 4.916 10.198 0.1936 -0.0142 -2.2164 16589TIP3 OH2 6340 0.001 8.448 2.922 -0.2282 -0.3347 0.9454 16589TIP3 H1 6341 0.052 8.413 2.995 0.0830 -0.0607 0.8601 16589TIP3 H2 6342 -0.007 8.374 2.861 1.4425 0.0564 0.2142 16590TIP3 OH2 6343 1.149 10.904 1.446 -0.4300 -0.2213 0.0110 16590TIP3 H1 6344 1.169 10.820 1.486 -1.0533 -1.2048 -1.6665 16590TIP3 H2 6345 1.146 10.965 1.520 -1.3079 -1.8893 1.4237 16591TIP3 OH2 6346 0.468 9.913 1.521 0.1243 -0.2900 -0.0974 16591TIP3 H1 6347 0.513 9.841 1.477 1.9798 -0.3114 1.6982 16591TIP3 H2 6348 0.537 9.959 1.569 -1.2661 1.7528 0.0770 16592TIP3 OH2 6349 10.822 9.765 2.142 0.1364 -0.1423 0.0527 16592TIP3 H1 6350 10.883 9.791 2.073 -0.9034 1.7967 -0.2153 16592TIP3 H2 6351 10.874 9.762 2.221 0.5795 1.6266 -0.1462 16593TIP3 OH2 6352 5.812 2.668 9.418 0.5804 0.1190 0.2187 16593TIP3 H1 6353 5.780 2.738 9.361 0.9431 -0.3359 -0.5571 16593TIP3 H2 6354 5.905 2.689 9.432 0.1482 1.0417 1.8717 16594TIP3 OH2 6355 5.857 3.461 0.633 0.0293 0.1052 0.0851 16594TIP3 H1 6356 5.891 3.372 0.626 2.6487 0.7745 2.5249 16594TIP3 H2 6357 5.888 3.504 0.553 -2.0061 -1.2974 -1.5455 16595TIP3 OH2 6358 5.583 2.952 3.798 -0.1150 0.3051 -0.8305 16595TIP3 H1 6359 5.547 3.038 3.777 -0.7827 0.1301 -0.4051 16595TIP3 H2 6360 5.518 2.890 3.766 -1.7346 0.0288 2.6420 16596TIP3 OH2 6361 10.857 6.480 3.851 0.5979 -0.1863 0.2414 16596TIP3 H1 6362 10.859 6.447 3.940 0.1970 0.0588 0.3459 16596TIP3 H2 6363 10.787 6.546 3.851 -0.3351 -1.1384 -0.5870 16597TIP3 OH2 6364 8.452 10.193 9.995 -0.5345 -0.4360 0.5585 16597TIP3 H1 6365 8.407 10.275 9.978 -0.5691 -0.3760 0.9374 16597TIP3 H2 6366 8.544 10.211 9.975 -0.3220 0.0886 1.9222 16598TIP3 OH2 6367 9.079 7.058 1.067 0.2595 0.3928 -0.2674 16598TIP3 H1 6368 9.120 7.108 0.996 -0.3978 2.0612 0.4958 16598TIP3 H2 6369 9.116 7.095 1.147 -0.8515 0.1957 0.3467 16599TIP3 OH2 6370 8.130 5.630 1.526 -1.0633 0.1031 0.1279 16599TIP3 H1 6371 8.041 5.604 1.506 -1.0610 -0.0932 0.3623 16599TIP3 H2 6372 8.136 5.624 1.622 -0.2640 -1.6370 0.0036 16600TIP3 OH2 6373 3.108 9.342 0.760 0.0640 0.0581 -0.0976 16600TIP3 H1 6374 3.040 9.357 0.826 1.8149 -1.5667 2.2281 16600TIP3 H2 6375 3.189 9.366 0.804 1.3830 -1.6739 -1.4577 16601TIP3 OH2 6376 9.856 3.582 1.982 -0.4777 -0.4877 0.0268 16601TIP3 H1 6377 9.791 3.597 2.051 -1.5093 1.5441 -1.2670 16601TIP3 H2 6378 9.867 3.487 1.979 -0.6811 -0.6704 2.6707 16602TIP3 OH2 6379 3.719 0.875 0.190 -0.0173 -0.2842 -0.4950 16602TIP3 H1 6380 3.700 0.901 0.280 -0.5630 -0.8271 -0.4439 16602TIP3 H2 6381 3.640 0.828 0.162 -0.4426 1.1068 -1.7403 16603TIP3 OH2 6382 4.894 4.362 4.613 -0.0032 0.3619 0.3760 16603TIP3 H1 6383 4.982 4.325 4.627 -0.0786 0.8412 2.3818 16603TIP3 H2 6384 4.855 4.363 4.700 -1.4594 1.5534 -0.2646 16604TIP3 OH2 6385 6.482 7.755 11.033 -0.1963 0.0062 0.2029 16604TIP3 H1 6386 6.458 7.692 11.100 0.4302 -1.8190 -1.2174 16604TIP3 H2 6387 6.571 7.781 11.056 -0.3812 0.2457 0.6719 16605TIP3 OH2 6388 0.340 0.861 12.613 0.5849 0.0320 0.3261 16605TIP3 H1 6389 0.379 0.937 12.655 -3.2019 1.7086 1.2229 16605TIP3 H2 6390 0.395 0.844 12.537 3.6121 1.3133 2.0457 16606TIP3 OH2 6391 1.831 8.128 11.911 -0.3808 -0.3753 -0.5426 16606TIP3 H1 6392 1.914 8.156 11.952 -0.4141 -1.7113 0.5143 16606TIP3 H2 6393 1.855 8.053 11.858 -0.6821 0.1557 -1.4438 16607TIP3 OH2 6394 4.661 11.527 1.496 -0.1651 0.4324 0.3149 16607TIP3 H1 6395 4.644 11.476 1.575 -0.8655 1.5775 0.9317 16607TIP3 H2 6396 4.686 11.613 1.528 3.0412 -0.0136 -0.6471 16608TIP3 OH2 6397 3.238 9.246 1.790 0.7429 0.0566 0.0763 16608TIP3 H1 6398 3.318 9.246 1.736 0.9212 1.1923 0.3217 16608TIP3 H2 6399 3.175 9.298 1.740 1.1056 1.6623 1.2017 16609TIP3 OH2 6400 10.239 2.679 3.079 -0.3153 -0.0843 -0.6740 16609TIP3 H1 6401 10.209 2.741 3.012 0.6242 0.2762 -0.7844 16609TIP3 H2 6402 10.332 2.667 3.059 0.7647 2.2543 2.2267 16610TIP3 OH2 6403 5.645 10.985 1.943 0.1184 0.0475 0.7899 16610TIP3 H1 6404 5.730 10.944 1.955 0.0417 -0.6223 -0.7284 16610TIP3 H2 6405 5.664 11.078 1.932 0.7507 -0.2143 -0.4246 16611TIP3 OH2 6406 0.961 9.927 10.578 0.1793 0.0594 -0.2036 16611TIP3 H1 6407 0.951 9.974 10.660 0.4166 -1.4321 0.7115 16611TIP3 H2 6408 1.029 9.975 10.530 1.1008 0.1051 1.1082 16612TIP3 OH2 6409 3.613 0.982 11.660 -0.1632 -0.6652 -0.4186 16612TIP3 H1 6410 3.647 0.933 11.585 0.6932 1.1388 -1.2730 16612TIP3 H2 6411 3.576 1.062 11.621 0.0657 0.1883 1.0569 16613TIP3 OH2 6412 7.702 2.270 2.313 -0.0675 -0.3268 -0.1159 16613TIP3 H1 6413 7.716 2.306 2.226 1.0026 -0.8350 -0.1706 16613TIP3 H2 6414 7.608 2.276 2.327 -0.1304 0.6742 -0.9006 16614TIP3 OH2 6415 1.782 4.991 0.220 -0.3345 0.0789 0.4596 16614TIP3 H1 6416 1.709 4.936 0.250 -2.5659 2.5107 -0.1073 16614TIP3 H2 6417 1.764 5.077 0.258 -0.2865 1.9216 -3.2760 16615TIP3 OH2 6418 5.695 6.481 9.307 0.3058 0.0367 -0.2721 16615TIP3 H1 6419 5.722 6.556 9.360 1.2588 -0.9283 0.6529 16615TIP3 H2 6420 5.777 6.440 9.279 -0.1085 -2.0894 1.3422 16616TIP3 OH2 6421 9.365 3.983 8.558 0.0789 0.2412 -0.0147 16616TIP3 H1 6422 9.320 3.919 8.614 -0.0937 -1.3443 -1.8514 16616TIP3 H2 6423 9.454 3.948 8.549 -0.0008 0.2803 -1.0110 16617TIP3 OH2 6424 10.682 9.076 0.660 0.1023 0.1099 -0.5938 16617TIP3 H1 6425 10.680 9.029 0.743 -0.2582 0.7451 -0.2294 16617TIP3 H2 6426 10.723 9.016 0.599 -0.3869 -0.6933 -0.1561 16618TIP3 OH2 6427 5.981 7.813 0.923 0.3445 0.0773 0.3642 16618TIP3 H1 6428 6.069 7.824 0.959 0.7624 -1.1891 -0.2447 16618TIP3 H2 6429 5.981 7.866 0.843 -0.0823 1.6074 1.3219 16619TIP3 OH2 6430 3.720 11.610 0.221 0.5129 0.3201 0.0971 16619TIP3 H1 6431 3.712 11.520 0.251 0.1223 0.5410 0.6815 16619TIP3 H2 6432 3.765 11.604 0.137 0.2724 -0.4360 0.0174 16620TIP3 OH2 6433 8.500 6.173 0.070 0.4087 0.1348 0.3855 16620TIP3 H1 6434 8.459 6.089 0.090 -1.9500 1.3228 0.9187 16620TIP3 H2 6435 8.451 6.206 -0.006 2.1592 0.4902 -0.6472 16621TIP3 OH2 6436 3.000 4.146 10.640 0.0889 0.5504 0.1146 16621TIP3 H1 6437 3.007 4.101 10.724 0.3457 -0.6357 -0.5195 16621TIP3 H2 6438 3.076 4.204 10.637 -0.2931 1.1222 0.9766 16622TIP3 OH2 6439 4.589 4.239 0.104 -0.0821 -0.2086 0.2121 16622TIP3 H1 6440 4.523 4.306 0.121 -1.0093 -1.7313 3.3072 16622TIP3 H2 6441 4.580 4.220 0.011 -2.6811 1.0173 0.1247 16623TIP3 OH2 6442 4.194 7.525 9.386 0.4558 0.2802 0.3593 16623TIP3 H1 6443 4.204 7.598 9.325 2.2078 -1.8511 -2.1474 16623TIP3 H2 6444 4.116 7.479 9.355 0.1910 0.2769 1.0204 16624TIP3 OH2 6445 2.935 9.491 11.954 -0.4627 0.0249 -0.0298 16624TIP3 H1 6446 2.953 9.397 11.948 -0.5791 -0.1048 1.3251 16624TIP3 H2 6447 3.012 9.527 11.998 -0.2058 0.6524 -0.9632 16625TIP3 OH2 6448 0.996 0.323 10.452 0.1707 0.4248 -0.2172 16625TIP3 H1 6449 1.043 0.301 10.372 -0.5555 2.9140 -1.4149 16625TIP3 H2 6450 1.016 0.415 10.468 -1.2740 0.5222 1.3502 16626TIP3 OH2 6451 2.742 4.416 8.993 -0.4246 -0.2515 -0.2076 16626TIP3 H1 6452 2.671 4.354 9.006 -0.1918 -0.5133 -0.1707 16626TIP3 H2 6453 2.813 4.364 8.955 -0.2593 0.0095 -0.2635 16627TIP3 OH2 6454 10.745 3.013 9.909 -0.3758 -0.0631 0.4688 16627TIP3 H1 6455 10.672 3.044 9.962 -2.5290 -0.8941 -1.8133 16627TIP3 H2 6456 10.743 3.069 9.831 0.5788 -0.9649 -0.2274 16628TIP3 OH2 6457 5.979 4.485 0.385 -0.0126 0.2402 0.6227 16628TIP3 H1 6458 5.926 4.530 0.451 -2.8788 0.5625 -1.6556 16628TIP3 H2 6459 6.002 4.553 0.322 -2.1096 -0.8370 -1.4767 16629TIP3 OH2 6460 5.372 10.642 12.080 -0.8239 0.0158 0.1526 16629TIP3 H1 6461 5.285 10.681 12.092 -2.0016 -1.8265 -1.6293 16629TIP3 H2 6462 5.418 10.704 12.024 -1.7262 0.1319 -0.4938 16630TIP3 OH2 6463 10.473 6.766 0.872 -0.0307 0.1211 0.3896 16630TIP3 H1 6464 10.494 6.858 0.885 -1.7694 0.5335 0.5002 16630TIP3 H2 6465 10.504 6.747 0.783 1.2151 0.5163 0.7158 16631TIP3 OH2 6466 0.667 7.745 11.540 0.8214 -0.2635 0.4555 16631TIP3 H1 6467 0.608 7.707 11.474 0.9963 -0.0865 0.1947 16631TIP3 H2 6468 0.608 7.790 11.601 0.7690 1.7399 -0.9632 16632TIP3 OH2 6469 2.273 1.763 1.420 -0.6186 0.1499 -0.2326 16632TIP3 H1 6470 2.272 1.858 1.422 3.4701 0.3297 1.0767 16632TIP3 H2 6471 2.319 1.737 1.500 -3.3081 -3.1278 0.5349 16633TIP3 OH2 6472 7.636 9.408 3.773 0.5937 -0.0994 -0.1683 16633TIP3 H1 6473 7.671 9.463 3.843 0.1694 0.7259 -0.5854 16633TIP3 H2 6474 7.547 9.387 3.800 0.9673 -1.1442 0.2967 16634TIP3 OH2 6475 6.736 1.135 12.931 -0.4051 0.2925 -0.1534 16634TIP3 H1 6476 6.668 1.067 12.927 -0.8841 0.7763 -0.3959 16634TIP3 H2 6477 6.693 1.208 12.976 0.5423 -0.0551 1.4174 16635TIP3 OH2 6478 2.937 10.310 3.845 -0.1142 -0.0790 -0.9784 16635TIP3 H1 6479 2.939 10.342 3.755 0.4151 1.0146 -0.5953 16635TIP3 H2 6480 2.865 10.358 3.886 -0.2477 -0.4514 -0.7746 16636TIP3 OH2 6481 2.211 -0.017 10.470 0.1002 -0.1428 0.2323 16636TIP3 H1 6482 2.175 0.019 10.389 0.1337 -1.4791 -0.4013 16636TIP3 H2 6483 2.281 0.043 10.494 0.6850 -0.2168 -1.2168 16637TIP3 OH2 6484 9.382 1.977 11.216 0.6256 0.4760 -0.3727 16637TIP3 H1 6485 9.326 1.941 11.285 1.3855 -0.4955 -0.2376 16637TIP3 H2 6486 9.328 1.972 11.137 1.1078 -2.2572 -0.6279 16638TIP3 OH2 6487 4.646 0.045 0.170 0.1876 0.0093 0.2066 16638TIP3 H1 6488 4.667 0.110 0.237 2.3326 -0.3813 0.0056 16638TIP3 H2 6489 4.587 0.091 0.110 -1.0986 0.6261 1.8568 16639TIP3 OH2 6490 6.865 9.900 1.989 -0.1460 0.1484 0.3742 16639TIP3 H1 6491 6.918 9.969 2.030 -0.3813 -0.7709 2.3322 16639TIP3 H2 6492 6.917 9.872 1.914 0.4135 1.7562 0.1099 16640TIP3 OH2 6493 3.182 10.562 2.822 0.3211 0.2460 0.1994 16640TIP3 H1 6494 3.220 10.640 2.863 1.8430 -0.9932 1.2393 16640TIP3 H2 6495 3.104 10.544 2.875 0.3990 0.6149 0.4438 16641TIP3 OH2 6496 8.840 11.434 12.511 0.6480 0.7205 -0.0389 16641TIP3 H1 6497 8.886 11.435 12.427 1.2355 -0.4455 0.2464 16641TIP3 H2 6498 8.748 11.446 12.488 0.6268 -0.9245 -0.9943 16642TIP3 OH2 6499 3.719 10.812 3.746 -0.1216 0.2194 0.1691 16642TIP3 H1 6500 3.812 10.798 3.765 0.0888 0.4619 -0.6337 16642TIP3 H2 6501 3.675 10.799 3.829 0.8535 2.1762 1.0542 16643TIP3 OH2 6502 10.630 4.524 0.890 0.3083 0.1190 -0.3117 16643TIP3 H1 6503 10.619 4.514 0.984 -0.5938 -0.7345 -0.5008 16643TIP3 H2 6504 10.725 4.519 0.876 0.4883 0.7490 0.5873 16644TIP3 OH2 6505 10.659 5.340 3.034 -0.7668 0.0560 0.2355 16644TIP3 H1 6506 10.632 5.327 3.125 -0.4258 -0.0028 0.3273 16644TIP3 H2 6507 10.708 5.261 3.011 -1.0369 -0.0274 -0.0700 16645TIP3 OH2 6508 0.474 5.456 2.302 0.1163 -0.7230 0.1487 16645TIP3 H1 6509 0.515 5.486 2.383 -0.9220 -1.1240 0.8408 16645TIP3 H2 6510 0.414 5.387 2.330 -0.8654 -0.2942 -0.8510 16646TIP3 OH2 6511 0.262 8.000 11.989 0.2520 0.6981 -0.6467 16646TIP3 H1 6512 0.308 8.060 12.048 0.8342 2.5473 -2.8208 16646TIP3 H2 6513 0.175 8.039 11.978 0.2936 0.6291 -1.3047 16647TIP3 OH2 6514 9.228 11.480 2.942 0.0212 0.2757 -0.0849 16647TIP3 H1 6515 9.282 11.412 2.982 0.7657 1.0131 0.1981 16647TIP3 H2 6516 9.281 11.513 2.870 -1.0788 -0.6585 -1.3857 16648TIP3 OH2 6517 1.932 2.859 0.400 0.4843 0.1156 -0.1830 16648TIP3 H1 6518 1.868 2.930 0.403 1.4667 1.0002 1.8195 16648TIP3 H2 6519 1.938 2.827 0.490 1.7780 -0.9346 -0.5943 16649TIP3 OH2 6520 6.282 0.285 1.743 -0.7106 0.4479 -0.3158 16649TIP3 H1 6521 6.355 0.334 1.704 -0.2461 -0.1080 -0.1681 16649TIP3 H2 6522 6.309 0.193 1.735 0.4005 0.3289 3.1644 16650TIP3 OH2 6523 2.796 11.089 10.642 0.0917 0.5410 0.0405 16650TIP3 H1 6524 2.868 11.120 10.697 0.6054 -0.7399 0.1102 16650TIP3 H2 6525 2.831 11.013 10.596 -1.4909 -0.7566 0.8490 16651TIP3 OH2 6526 1.080 5.347 4.321 -0.6699 -0.3298 0.0103 16651TIP3 H1 6527 1.087 5.392 4.405 -0.7262 -1.1217 0.4558 16651TIP3 H2 6528 0.989 5.318 4.317 -0.8632 0.3397 -0.6708 16652TIP3 OH2 6529 0.942 3.337 3.842 0.3052 -0.4017 -0.2189 16652TIP3 H1 6530 0.914 3.428 3.849 -0.5956 -0.7213 0.3370 16652TIP3 H2 6531 0.989 3.333 3.758 0.3785 0.5722 -0.2297 16653TIP3 OH2 6532 11.664 1.356 10.130 -0.5971 -0.4299 -0.1084 16653TIP3 H1 6533 11.663 1.439 10.084 1.1004 -0.3077 0.0279 16653TIP3 H2 6534 11.740 1.309 10.096 0.3315 -0.6088 2.0450 16654TIP3 OH2 6535 8.664 3.645 12.407 0.1062 0.1414 0.8573 16654TIP3 H1 6536 8.613 3.575 12.366 1.8882 -1.7576 1.6921 16654TIP3 H2 6537 8.635 3.725 12.363 -0.2075 -1.4017 -2.0199 16655TIP3 OH2 6538 4.980 7.883 11.663 0.2648 0.1174 0.1732 16655TIP3 H1 6539 4.905 7.937 11.688 0.5300 1.4233 -1.6438 16655TIP3 H2 6540 4.961 7.797 11.701 -1.6385 0.6939 0.6359 16656TIP3 OH2 6541 2.508 4.231 3.928 -0.0579 0.1352 0.7788 16656TIP3 H1 6542 2.443 4.216 3.997 -0.5673 1.4375 0.6017 16656TIP3 H2 6543 2.578 4.280 3.971 0.0086 0.2266 0.5695 16657TIP3 OH2 6544 6.914 2.508 1.366 0.6831 -0.5589 0.0538 16657TIP3 H1 6545 6.928 2.476 1.455 0.7502 -0.2349 0.1613 16657TIP3 H2 6546 6.841 2.456 1.333 0.5251 -0.5394 0.3704 16658TIP3 OH2 6547 1.106 6.383 0.329 0.0915 -0.0852 0.0337 16658TIP3 H1 6548 1.028 6.425 0.366 0.4446 -0.7934 1.6568 16658TIP3 H2 6549 1.151 6.346 0.404 1.6685 -0.2670 -0.9603 16659TIP3 OH2 6550 4.522 8.809 2.836 0.8466 -0.5337 -0.0208 16659TIP3 H1 6551 4.484 8.838 2.753 0.5510 -1.9947 -0.4204 16659TIP3 H2 6552 4.572 8.885 2.867 -2.4658 1.5883 0.6305 16660TIP3 OH2 6553 6.677 3.941 3.039 -0.8298 0.7026 -0.5915 16660TIP3 H1 6554 6.719 3.957 3.124 -0.4593 -0.7259 -0.4844 16660TIP3 H2 6555 6.588 3.914 3.061 -0.6216 -0.0335 -0.6236 16661TIP3 OH2 6556 8.123 3.622 2.066 0.0023 0.9268 -0.3891 16661TIP3 H1 6557 8.137 3.675 2.144 2.2858 -0.2452 0.0710 16661TIP3 H2 6558 8.035 3.586 2.076 0.3455 0.5877 1.7737 16662TIP3 OH2 6559 10.216 4.152 2.942 0.1821 0.1894 -0.3911 16662TIP3 H1 6560 10.147 4.093 2.973 -1.3282 1.7627 -0.6014 16662TIP3 H2 6561 10.202 4.156 2.847 -1.2406 2.5969 -0.1514 16663TIP3 OH2 6562 9.040 4.263 3.512 0.2558 0.1396 -0.1287 16663TIP3 H1 6563 8.991 4.259 3.594 0.2643 -0.8261 -0.1575 16663TIP3 H2 6564 8.988 4.320 3.455 -1.5181 -1.7965 -0.5857 16664TIP3 OH2 6565 3.890 10.605 9.620 0.2450 0.3293 -0.1759 16664TIP3 H1 6566 3.906 10.515 9.649 0.5756 -0.8787 -3.6411 16664TIP3 H2 6567 3.799 10.605 9.589 0.2076 1.2239 -0.0893 16665TIP3 OH2 6568 6.390 3.920 11.161 0.4060 0.1909 -0.4553 16665TIP3 H1 6569 6.353 3.874 11.086 -0.0847 -0.4711 0.1743 16665TIP3 H2 6570 6.323 3.912 11.230 0.6340 1.1983 -0.0889 16666TIP3 OH2 6571 4.099 1.203 12.506 -0.6424 0.1360 -0.8128 16666TIP3 H1 6572 4.131 1.264 12.572 1.0239 -0.9364 -0.5525 16666TIP3 H2 6573 4.083 1.122 12.554 -1.0898 -0.1514 -1.4356 16667TIP3 OH2 6574 11.581 2.629 13.120 0.4351 0.3778 0.2928 16667TIP3 H1 6575 11.640 2.563 13.156 0.8944 0.3741 -0.4562 16667TIP3 H2 6576 11.519 2.647 13.191 2.3093 1.6025 1.6964 16668TIP3 OH2 6577 5.803 0.233 11.244 0.0723 -0.5810 -0.2063 16668TIP3 H1 6578 5.814 0.319 11.203 -1.0255 -0.2886 0.0634 16668TIP3 H2 6579 5.842 0.242 11.330 -3.1820 0.8915 1.3199 16669TIP3 OH2 6580 8.189 6.619 9.807 -0.6516 -0.2947 -0.1734 16669TIP3 H1 6581 8.226 6.557 9.744 -1.0340 -1.3989 0.6603 16669TIP3 H2 6582 8.257 6.630 9.874 0.9287 3.0193 -2.0363 16670TIP3 OH2 6583 1.650 3.565 0.284 0.6660 -0.1277 0.3868 16670TIP3 H1 6584 1.599 3.643 0.262 -0.3635 -0.8450 0.1780 16670TIP3 H2 6585 1.708 3.595 0.355 2.4063 1.5882 -1.6009 16671TIP3 OH2 6586 7.502 8.893 11.814 -0.3467 -0.1829 -0.7503 16671TIP3 H1 6587 7.507 8.913 11.720 -3.5020 -0.3234 -1.0527 16671TIP3 H2 6588 7.473 8.802 11.818 -0.4056 -0.1316 0.3589 16672TIP3 OH2 6589 7.970 7.740 12.355 -0.3180 0.2145 0.0902 16672TIP3 H1 6590 7.903 7.809 12.364 0.6812 1.0946 1.0978 16672TIP3 H2 6591 7.998 7.722 12.444 1.8354 0.9431 -0.3774 16673TIP3 OH2 6592 10.135 9.140 3.616 0.1217 -0.0226 0.3054 16673TIP3 H1 6593 10.162 9.057 3.656 0.4030 -0.1858 -0.2104 16673TIP3 H2 6594 10.168 9.135 3.527 -3.2004 -1.0433 -1.0111 16674TIP3 OH2 6595 1.576 2.427 11.570 0.4888 0.4213 -0.2765 16674TIP3 H1 6596 1.531 2.510 11.583 0.3217 0.3011 -0.0852 16674TIP3 H2 6597 1.535 2.389 11.492 0.1784 0.2560 -0.0312 16675TIP3 OH2 6598 4.545 3.617 2.692 -0.0510 0.0050 0.2607 16675TIP3 H1 6599 4.569 3.526 2.711 -0.6588 -0.0097 0.9763 16675TIP3 H2 6600 4.488 3.611 2.615 0.3757 -0.1574 -0.0513 16676TIP3 OH2 6601 1.607 8.954 3.848 -0.3865 -0.0488 0.2412 16676TIP3 H1 6602 1.559 9.031 3.817 -1.4930 -0.4128 0.9806 16676TIP3 H2 6603 1.539 8.898 3.886 0.1662 -2.0418 -1.5274 16677TIP3 OH2 6604 1.386 6.223 11.350 -0.3349 -0.5949 -0.4567 16677TIP3 H1 6605 1.440 6.213 11.272 -0.8588 -0.5873 -0.8299 16677TIP3 H2 6606 1.444 6.202 11.423 -0.0373 -1.3399 -0.8976 16678TIP3 OH2 6607 2.451 7.520 4.126 0.3245 -0.6413 0.3197 16678TIP3 H1 6608 2.363 7.497 4.158 -1.5536 0.8434 -3.2335 16678TIP3 H2 6609 2.475 7.597 4.176 -1.7423 0.6362 -0.5141 16679TIP3 OH2 6610 9.185 5.941 8.276 0.0503 -0.2221 0.2732 16679TIP3 H1 6611 9.258 5.982 8.322 -0.2630 -0.5798 1.1231 16679TIP3 H2 6612 9.110 5.996 8.298 -0.1111 -0.4245 0.2307 16680TIP3 OH2 6613 7.215 9.844 4.882 -0.1915 0.3800 -0.0160 16680TIP3 H1 6614 7.301 9.807 4.901 -1.1000 -1.8192 0.0175 16680TIP3 H2 6615 7.232 9.907 4.812 1.2825 -0.9890 -0.9604 16681TIP3 OH2 6616 5.994 6.497 12.914 -0.1467 -0.0940 0.0744 16681TIP3 H1 6617 6.015 6.523 13.003 -0.9761 -0.4580 0.3881 16681TIP3 H2 6618 6.076 6.505 12.866 0.0743 1.1298 0.6206 16682TIP3 OH2 6619 9.523 2.712 10.467 0.1116 -0.2022 0.3540 16682TIP3 H1 6620 9.436 2.722 10.429 0.5263 -1.3806 -0.9776 16682TIP3 H2 6621 9.527 2.780 10.534 -2.4691 -1.1810 1.6689 16683TIP3 OH2 6622 2.954 4.550 2.661 -0.5597 0.1982 0.0539 16683TIP3 H1 6623 2.948 4.620 2.596 0.5948 0.7155 0.4730 16683TIP3 H2 6624 2.885 4.569 2.724 -1.7898 -0.3937 -1.0669 16684TIP3 OH2 6625 6.903 0.636 10.414 0.0005 -0.6937 -0.1324 16684TIP3 H1 6626 6.809 0.630 10.431 -0.1008 0.6458 -0.1334 16684TIP3 H2 6627 6.937 0.688 10.487 0.5394 -0.0799 -0.8124 16685TIP3 OH2 6628 1.818 3.677 12.576 -0.3636 -0.2171 0.3256 16685TIP3 H1 6629 1.739 3.715 12.539 0.5505 0.4534 -1.0233 16685TIP3 H2 6630 1.824 3.591 12.536 -0.2594 -0.1538 0.2053 16686TIP3 OH2 6631 6.643 11.417 12.245 0.1230 -0.3672 -0.0944 16686TIP3 H1 6632 6.628 11.385 12.334 -0.0289 0.6230 0.2486 16686TIP3 H2 6633 6.731 11.387 12.223 0.9401 0.9527 1.1336 16687TIP3 OH2 6634 11.348 2.829 11.335 1.1457 0.1395 -0.5790 16687TIP3 H1 6635 11.431 2.782 11.343 0.5068 -0.8975 0.2390 16687TIP3 H2 6636 11.351 2.868 11.248 1.9586 -0.9490 -1.0607 16688TIP3 OH2 6637 10.254 10.993 8.508 0.1224 -0.5341 0.1832 16688TIP3 H1 6638 10.337 11.028 8.475 -0.1716 1.1557 1.1233 16688TIP3 H2 6639 10.188 11.056 8.480 -0.9086 -1.9721 -0.7357 16689TIP3 OH2 6640 0.861 1.247 3.066 -0.2891 0.0877 0.2780 16689TIP3 H1 6641 0.893 1.257 3.156 1.0316 1.3983 -0.2836 16689TIP3 H2 6642 0.805 1.323 3.053 2.8908 2.4330 -1.2628 16690TIP3 OH2 6643 3.042 6.167 2.500 0.1606 0.3632 0.3421 16690TIP3 H1 6644 3.108 6.187 2.567 0.2823 -0.6603 0.5499 16690TIP3 H2 6645 3.081 6.095 2.450 -0.7435 -0.1565 0.3762 16691TIP3 OH2 6646 4.445 5.810 2.661 -0.0350 -0.2853 -0.2782 16691TIP3 H1 6647 4.409 5.722 2.670 -2.9052 0.7514 -0.4511 16691TIP3 H2 6648 4.452 5.842 2.751 -1.3726 0.1315 -0.3017 16692TIP3 OH2 6649 6.769 7.864 1.453 -0.1409 -0.1948 0.2457 16692TIP3 H1 6650 6.740 7.848 1.542 1.5207 1.3167 1.1216 16692TIP3 H2 6651 6.703 7.924 1.417 -0.5864 -0.4756 0.5919 16693TIP3 OH2 6652 11.144 11.357 13.050 0.2827 -0.0874 0.1624 16693TIP3 H1 6653 11.240 11.355 13.047 0.3267 -1.8550 1.3433 16693TIP3 H2 6654 11.117 11.329 12.963 0.9158 -2.2366 0.5795 16694TIP3 OH2 6655 4.197 10.123 9.842 0.4925 0.1403 0.2468 16694TIP3 H1 6656 4.155 10.037 9.851 1.7435 -0.5290 -0.0848 16694TIP3 H2 6657 4.266 10.123 9.909 -0.5809 1.5878 1.4192 16695TIP3 OH2 6658 10.090 2.677 8.845 -0.2280 0.3455 -0.0977 16695TIP3 H1 6659 10.010 2.726 8.825 0.1587 0.5898 -1.0867 16695TIP3 H2 6660 10.161 2.729 8.806 0.6408 1.0037 2.1573 16696TIP3 OH2 6661 10.749 4.629 10.378 0.7681 -0.6872 -0.2604 16696TIP3 H1 6662 10.802 4.550 10.378 0.3393 -0.9736 -0.5034 16696TIP3 H2 6663 10.734 4.648 10.470 1.4290 -0.5097 -0.1815 16697TIP3 OH2 6664 8.374 1.004 4.844 -0.7824 0.2080 -0.1077 16697TIP3 H1 6665 8.404 0.926 4.890 -1.0761 0.4946 0.5782 16697TIP3 H2 6666 8.286 1.021 4.879 -1.1830 0.1933 -1.0729 16698TIP3 OH2 6667 3.666 4.417 2.313 0.4577 0.0072 -0.3063 16698TIP3 H1 6668 3.599 4.482 2.335 0.0991 -0.5599 0.2969 16698TIP3 H2 6669 3.628 4.333 2.337 2.0336 -0.1997 1.6954 16699TIP3 OH2 6670 6.735 6.588 0.139 -0.1258 0.3025 0.2936 16699TIP3 H1 6671 6.808 6.602 0.198 1.4352 -0.1321 -1.4336 16699TIP3 H2 6672 6.733 6.493 0.125 -1.4672 0.2236 0.8149 16700TIP3 OH2 6673 11.383 4.013 12.076 0.6082 0.3072 0.0555 16700TIP3 H1 6674 11.443 4.077 12.037 1.2984 -0.1988 0.2565 16700TIP3 H2 6675 11.415 4.003 12.166 -1.2052 1.7815 0.9369 16701TIP3 OH2 6676 6.004 3.917 12.023 0.2487 0.5025 0.5848 16701TIP3 H1 6677 5.984 3.976 11.951 -0.0012 0.6474 0.7692 16701TIP3 H2 6678 6.005 3.829 11.983 -0.9726 0.4642 0.5984 16702TIP3 OH2 6679 5.343 9.193 12.689 -0.5337 -0.1356 0.0513 16702TIP3 H1 6680 5.377 9.259 12.629 -2.0414 -1.0436 -1.8978 16702TIP3 H2 6681 5.319 9.243 12.767 1.3509 1.1012 -0.0839 16703TIP3 OH2 6682 5.984 9.209 3.198 0.3820 -0.3173 0.0684 16703TIP3 H1 6683 5.993 9.117 3.172 3.6166 0.0294 -0.3441 16703TIP3 H2 6684 5.972 9.256 3.115 1.3249 -0.1210 0.0413 16704TIP3 OH2 6685 2.480 2.389 10.906 0.3018 0.3381 0.2211 16704TIP3 H1 6686 2.450 2.300 10.923 -0.7244 0.6624 0.2306 16704TIP3 H2 6687 2.399 2.439 10.891 0.7059 1.6491 2.0158 16705TIP3 OH2 6688 6.093 4.731 10.551 0.2741 -0.4321 -0.2003 16705TIP3 H1 6689 6.058 4.794 10.488 -0.3563 -0.1700 0.3916 16705TIP3 H2 6690 6.154 4.678 10.501 0.2971 0.2127 -0.8711 16706TIP3 OH2 6691 0.660 1.655 2.079 0.4296 -0.1727 0.2050 16706TIP3 H1 6692 0.602 1.658 2.002 0.4121 1.7630 0.2506 16706TIP3 H2 6693 0.632 1.576 2.126 -0.8761 -0.3347 -0.7635 16707TIP3 OH2 6694 2.675 9.600 2.694 -0.0412 0.2448 -0.2914 16707TIP3 H1 6695 2.737 9.528 2.703 0.3901 0.5329 -0.9052 16707TIP3 H2 6696 2.698 9.642 2.611 0.3375 1.6776 0.4924 16708TIP3 OH2 6697 3.792 0.823 10.458 -0.3724 -0.4805 0.3883 16708TIP3 H1 6698 3.876 0.867 10.475 -1.1111 1.1684 -0.0600 16708TIP3 H2 6699 3.732 0.894 10.437 -1.2411 -1.8368 -2.0275 16709TIP3 OH2 6700 9.284 4.296 2.320 -0.3700 -0.2284 0.3139 16709TIP3 H1 6701 9.287 4.255 2.406 -0.7710 -1.0979 -0.0660 16709TIP3 H2 6702 9.329 4.234 2.263 -0.9295 -0.1067 -0.2688 16710TIP3 OH2 6703 5.154 3.800 3.060 0.4386 0.0188 -0.5914 16710TIP3 H1 6704 5.086 3.860 3.029 -0.3619 -1.3775 -1.6435 16710TIP3 H2 6705 5.230 3.856 3.075 -0.8424 1.5810 0.3507 16711TIP3 OH2 6706 6.936 4.564 3.068 0.1015 -0.3466 -0.2623 16711TIP3 H1 6707 6.913 4.640 3.014 -1.1712 -0.2232 0.4292 16711TIP3 H2 6708 6.876 4.567 3.142 -0.1143 -2.1340 -0.3091 16712TIP3 OH2 6709 2.355 8.487 10.440 0.4129 0.2945 0.4677 16712TIP3 H1 6710 2.375 8.524 10.526 -1.3927 1.9476 0.2742 16712TIP3 H2 6711 2.373 8.394 10.448 -1.8928 -0.0313 3.4354 16713TIP3 OH2 6712 3.961 6.698 11.986 0.0636 0.2169 -0.2236 16713TIP3 H1 6713 3.965 6.751 12.065 0.0919 0.2831 -0.2693 16713TIP3 H2 6714 4.052 6.694 11.955 0.0201 0.3637 -0.3684 16714TIP3 OH2 6715 10.906 3.803 2.194 0.2397 -0.1332 0.1738 16714TIP3 H1 6716 10.903 3.883 2.142 1.0631 0.4873 1.0686 16714TIP3 H2 6717 10.915 3.832 2.284 1.3072 -1.2348 0.4583 16715TIP3 OH2 6718 4.379 10.845 3.295 -0.3322 -0.0324 -0.3997 16715TIP3 H1 6719 4.297 10.798 3.309 -0.4067 0.0896 -0.4335 16715TIP3 H2 6720 4.380 10.864 3.201 -1.9041 2.9902 0.0768 16716TIP3 OH2 6721 10.155 7.013 2.920 0.2243 0.1824 -0.5902 16716TIP3 H1 6722 10.177 7.038 2.830 -0.3380 -2.4271 -1.5533 16716TIP3 H2 6723 10.059 7.015 2.922 0.2355 0.1281 -0.0760 16717TIP3 OH2 6724 10.060 3.318 10.616 -0.5006 -0.0969 -0.2697 16717TIP3 H1 6725 10.044 3.403 10.658 -1.5878 0.1076 -1.0649 16717TIP3 H2 6726 9.973 3.280 10.603 -0.2581 0.0254 -2.6855 16718TIP3 OH2 6727 8.794 4.131 11.074 -0.6212 -0.0415 -0.2566 16718TIP3 H1 6728 8.807 4.174 10.990 -2.5003 0.8406 -0.1489 16718TIP3 H2 6729 8.776 4.040 11.052 0.2575 -0.1252 -0.6911 16719TIP3 OH2 6730 4.849 7.672 12.134 0.0270 -0.2280 0.3166 16719TIP3 H1 6731 4.822 7.758 12.166 -0.0900 -0.3623 0.5905 16719TIP3 H2 6732 4.944 7.669 12.149 -0.2953 -1.0682 2.6254 16720TIP3 OH2 6733 5.493 7.535 3.137 -0.3235 0.2519 0.2389 16720TIP3 H1 6734 5.490 7.514 3.230 0.2333 -2.1140 -0.2098 16720TIP3 H2 6735 5.427 7.478 3.098 2.0476 -1.6797 -1.2256 16721TIP3 OH2 6736 4.163 4.185 2.800 -0.4899 0.6373 -1.1820 16721TIP3 H1 6737 4.200 4.270 2.822 2.1560 -1.1967 2.4588 16721TIP3 H2 6738 4.231 4.143 2.746 0.2950 -0.6019 0.6481 16722TIP3 OH2 6739 8.371 4.784 10.950 0.2670 -0.2143 0.4810 16722TIP3 H1 6740 8.359 4.812 11.040 -1.6613 1.5013 -0.2310 16722TIP3 H2 6741 8.285 4.751 10.923 0.3438 0.7784 -1.1566 16723TIP3 OH2 6742 8.074 11.082 13.134 -0.1033 0.1185 0.3601 16723TIP3 H1 6743 8.092 11.163 13.183 -1.3934 0.8428 -0.3123 16723TIP3 H2 6744 8.011 11.035 13.189 -1.4662 0.8809 -0.4856 16724TIP3 OH2 6745 1.041 2.438 3.627 0.3022 0.3329 0.1495 16724TIP3 H1 6746 1.031 2.418 3.720 -0.8976 -2.7230 -0.5286 16724TIP3 H2 6747 0.959 2.410 3.587 -0.0960 3.5464 -1.6434 16725TIP3 OH2 6748 5.558 10.279 11.697 -0.3326 -0.3727 -0.3077 16725TIP3 H1 6749 5.513 10.364 11.698 0.0445 -0.1753 0.6681 16725TIP3 H2 6750 5.651 10.302 11.687 -0.2470 -0.6839 -0.2305 16726TIP3 OH2 6751 3.923 8.678 1.121 0.4287 1.0726 -0.0748 16726TIP3 H1 6752 3.991 8.744 1.115 -0.8921 2.6384 1.1607 16726TIP3 H2 6753 3.931 8.643 1.210 0.1570 0.6913 -0.1991 16727TIP3 OH2 6754 1.234 1.315 9.077 0.4361 -0.4529 -0.0679 16727TIP3 H1 6755 1.221 1.409 9.091 0.7645 -0.4840 0.4827 16727TIP3 H2 6756 1.163 1.289 9.018 -0.9455 -0.2840 1.4680 16728TIP3 OH2 6757 5.381 3.237 4.991 0.0301 -0.5927 -0.2376 16728TIP3 H1 6758 5.449 3.170 4.982 0.1651 -0.5367 0.3154 16728TIP3 H2 6759 5.299 3.187 4.997 0.2516 -0.8016 1.5536 16729TIP3 OH2 6760 8.605 2.175 2.728 -0.1656 -0.8124 -0.2146 16729TIP3 H1 6761 8.574 2.165 2.639 -1.8332 -1.1281 0.3717 16729TIP3 H2 6762 8.629 2.268 2.735 -0.1549 -0.7593 -0.9389 16730TIP3 OH2 6763 1.500 3.687 2.177 -0.2304 0.1830 -0.1645 16730TIP3 H1 6764 1.483 3.653 2.265 1.8156 0.7774 0.5062 16730TIP3 H2 6765 1.510 3.609 2.122 0.3788 -0.2321 0.5259 16731TIP3 OH2 6766 11.742 0.963 9.470 -0.0389 -0.5585 0.3701 16731TIP3 H1 6767 11.709 1.006 9.548 -0.9098 2.2552 -1.3988 16731TIP3 H2 6768 11.682 0.990 9.400 0.6742 -2.9598 -1.3179 16732TIP3 OH2 6769 5.662 1.477 8.912 0.1363 -0.1828 0.2765 16732TIP3 H1 6770 5.631 1.388 8.929 -0.1315 -0.4472 -1.3999 16732TIP3 H2 6771 5.754 1.466 8.888 0.3989 0.1306 1.0938 16733TIP3 OH2 6772 2.908 4.488 1.022 -0.2026 -0.4502 -0.6618 16733TIP3 H1 6773 2.887 4.563 1.077 -1.1664 -1.9540 1.1729 16733TIP3 H2 6774 2.830 4.475 0.968 -0.0890 -0.2095 -0.8830 16734TIP3 OH2 6775 0.873 9.390 11.025 -0.6503 0.1903 -0.0723 16734TIP3 H1 6776 0.931 9.395 11.101 1.7605 -2.7643 -1.5220 16734TIP3 H2 6777 0.815 9.317 11.045 -0.1788 -0.4269 -0.9186 16735TIP3 OH2 6778 0.835 1.048 1.650 -0.3426 -0.0274 -0.7324 16735TIP3 H1 6779 0.869 1.119 1.706 -1.4249 -2.1536 2.9714 16735TIP3 H2 6780 0.740 1.054 1.659 -0.4546 -1.7267 -0.5853 16736TIP3 OH2 6781 0.455 5.114 1.916 0.4458 0.4098 -0.5269 16736TIP3 H1 6782 0.530 5.069 1.954 0.7288 1.4821 0.2285 16736TIP3 H2 6783 0.490 5.196 1.882 -0.5109 1.4411 0.8050 16737TIP3 OH2 6784 8.973 9.430 0.122 -0.0792 0.4127 0.3587 16737TIP3 H1 6785 9.000 9.522 0.124 1.2897 0.0502 -0.5704 16737TIP3 H2 6786 9.032 9.386 0.183 1.0623 -0.2681 -1.1729 16738TIP3 OH2 6787 5.210 7.789 10.941 0.1891 0.3260 0.0859 16738TIP3 H1 6788 5.274 7.849 10.901 -0.1863 0.6599 -0.0221 16738TIP3 H2 6789 5.261 7.710 10.961 0.0359 -0.5827 -2.6937 16739TIP3 OH2 6790 9.634 9.505 8.766 0.5880 -0.1124 0.2310 16739TIP3 H1 6791 9.578 9.551 8.704 0.6630 0.4827 0.5927 16739TIP3 H2 6792 9.606 9.414 8.761 -0.0868 0.0992 0.0614 16740TIP3 OH2 6793 1.969 8.752 0.840 -0.3499 -0.0810 0.3293 16740TIP3 H1 6794 2.013 8.702 0.909 -0.6366 1.0256 1.3457 16740TIP3 H2 6795 1.876 8.732 0.852 -0.3381 -0.5268 -0.2767 16741TIP3 OH2 6796 1.819 11.462 10.034 -0.2029 -0.4990 -0.3329 16741TIP3 H1 6797 1.836 11.370 10.051 -0.1231 -0.2056 1.4583 16741TIP3 H2 6798 1.890 11.508 10.081 -0.7254 0.4819 -0.4699 16742TIP3 OH2 6799 7.123 5.947 11.147 0.0525 -0.5072 0.1960 16742TIP3 H1 6800 7.055 5.952 11.079 0.0074 -1.7850 0.1283 16742TIP3 H2 6801 7.197 5.906 11.103 0.5022 -0.0838 0.5589 16743TIP3 OH2 6802 2.990 6.355 0.215 0.4586 0.1499 0.0503 16743TIP3 H1 6803 2.914 6.413 0.208 -0.4917 -0.9771 0.7273 16743TIP3 H2 6804 3.037 6.387 0.292 -0.0675 0.0042 0.4319 16744TIP3 OH2 6805 8.657 0.903 1.825 -0.2621 0.0097 0.3453 16744TIP3 H1 6806 8.716 0.967 1.865 0.5418 -0.6253 0.1926 16744TIP3 H2 6807 8.639 0.938 1.738 2.1777 -1.1605 -0.7017 16745TIP3 OH2 6808 10.607 8.535 2.070 0.3371 -0.0219 0.0050 16745TIP3 H1 6809 10.572 8.551 2.157 -1.1167 -1.0021 -0.3522 16745TIP3 H2 6810 10.684 8.481 2.084 -0.7803 -1.5226 0.6415 16746TIP3 OH2 6811 3.053 6.524 8.808 -0.6539 -0.2692 -0.0447 16746TIP3 H1 6812 2.960 6.502 8.813 -1.0179 1.0983 -0.3192 16746TIP3 H2 6813 3.064 6.558 8.720 0.2252 -0.8594 -0.1711 16747TIP3 OH2 6814 0.841 2.004 11.361 -0.6841 -0.4833 -0.2248 16747TIP3 H1 6815 0.779 2.063 11.318 -0.9732 -1.3167 -1.0016 16747TIP3 H2 6816 0.891 2.060 11.421 -0.9364 0.5399 -0.9427 16748TIP3 OH2 6817 4.095 1.732 8.239 0.4059 -0.2374 -0.2270 16748TIP3 H1 6818 4.038 1.738 8.162 -0.2641 -2.2174 0.0418 16748TIP3 H2 6819 4.125 1.641 8.238 -1.3645 -0.9990 3.0109 16749TIP3 OH2 6820 3.044 6.409 13.042 -0.5142 0.0283 -0.2271 16749TIP3 H1 6821 2.985 6.346 13.083 -0.4482 -0.8271 -1.4065 16749TIP3 H2 6822 3.129 6.367 13.043 -0.3611 0.3229 -0.5563 16750TIP3 OH2 6823 5.753 2.397 2.393 -0.6554 -0.2153 -0.1344 16750TIP3 H1 6824 5.688 2.458 2.426 0.5137 0.4230 1.1270 16750TIP3 H2 6825 5.707 2.314 2.387 -1.9685 0.5244 -0.7455 16751TIP3 OH2 6826 1.008 3.559 3.024 0.2811 0.2219 0.5992 16751TIP3 H1 6827 1.095 3.519 3.028 -0.3438 -1.4549 -0.9620 16751TIP3 H2 6828 1.002 3.595 2.935 -1.0756 -0.9031 0.1894 16752TIP3 OH2 6829 4.140 9.743 1.012 0.2542 -0.1228 0.3873 16752TIP3 H1 6830 4.116 9.681 1.082 -0.4476 1.1524 1.3032 16752TIP3 H2 6831 4.155 9.826 1.058 -1.0404 0.9579 -1.0645 16753TIP3 OH2 6832 3.977 0.133 2.536 0.2012 -0.0068 0.2814 16753TIP3 H1 6833 3.970 0.037 2.535 0.6925 -0.0507 -0.7111 16753TIP3 H2 6834 3.902 0.163 2.485 0.8579 0.0548 -0.6713 16754TIP3 OH2 6835 2.654 8.497 9.570 -0.3339 -0.1123 0.1825 16754TIP3 H1 6836 2.563 8.485 9.547 -0.3141 -0.9131 0.4821 16754TIP3 H2 6837 2.654 8.502 9.666 -0.0186 -0.6874 0.2227 16755TIP3 OH2 6838 0.277 8.798 8.669 -0.2798 0.3738 0.2286 16755TIP3 H1 6839 0.360 8.767 8.703 -0.0117 -0.0210 -0.7469 16755TIP3 H2 6840 0.280 8.893 8.678 0.9597 0.5167 -1.2330 16756TIP3 OH2 6841 9.877 7.298 10.353 -0.1868 1.0669 0.5375 16756TIP3 H1 6842 9.943 7.366 10.368 -0.9169 1.6779 1.0513 16756TIP3 H2 6843 9.886 7.276 10.260 1.8605 -0.0734 0.9331 16757TIP3 OH2 6844 1.222 4.975 11.597 1.1965 -0.6006 0.3930 16757TIP3 H1 6845 1.306 4.965 11.642 0.6683 -2.3512 1.0715 16757TIP3 H2 6846 1.159 4.930 11.654 -0.3358 1.2224 0.2254 16758TIP3 OH2 6847 3.949 11.328 3.431 0.2194 -0.0631 -0.7312 16758TIP3 H1 6848 3.896 11.407 3.419 1.8449 1.5584 1.7664 16758TIP3 H2 6849 3.886 11.256 3.429 -1.4177 1.3225 -2.4011 16759TIP3 OH2 6850 5.077 2.555 8.885 -0.0360 -0.4957 0.2722 16759TIP3 H1 6851 5.078 2.518 8.974 -0.7025 0.0684 0.5267 16759TIP3 H2 6852 5.066 2.649 8.899 0.8026 -0.2909 -0.3915 16760TIP3 OH2 6853 1.177 4.230 1.355 0.5029 0.3628 0.4217 16760TIP3 H1 6854 1.236 4.257 1.285 0.2307 0.9348 0.4059 16760TIP3 H2 6855 1.090 4.235 1.316 0.1782 2.3937 1.2848 16761TIP3 OH2 6856 10.606 3.544 12.453 -0.1336 0.1755 -0.2551 16761TIP3 H1 6857 10.521 3.568 12.414 -1.4767 -0.3293 2.1659 16761TIP3 H2 6858 10.604 3.448 12.457 1.0088 0.1016 -1.0623 16762TIP3 OH2 6859 5.408 0.410 0.442 -0.6013 -0.6544 0.3141 16762TIP3 H1 6860 5.464 0.333 0.428 -1.5818 -1.3325 0.0695 16762TIP3 H2 6861 5.429 0.468 0.368 0.3644 -0.5372 0.6653 16763TIP3 OH2 6862 4.420 10.390 2.178 -0.0726 -0.0595 0.2012 16763TIP3 H1 6863 4.360 10.388 2.253 -0.0596 -1.1856 0.1985 16763TIP3 H2 6864 4.503 10.420 2.215 0.0360 -0.9707 0.7304 16764TIP3 OH2 6865 4.110 10.873 1.580 0.5144 0.3342 0.0237 16764TIP3 H1 6866 4.168 10.861 1.505 1.6360 0.4402 0.8584 16764TIP3 H2 6867 4.165 10.913 1.647 0.3616 -2.3387 1.9108 16765TIP3 OH2 6868 7.260 8.701 4.270 0.1408 0.0703 -0.2478 16765TIP3 H1 6869 7.261 8.764 4.343 3.8319 -0.5915 0.4925 16765TIP3 H2 6870 7.293 8.752 4.195 -1.1698 0.0939 -0.8270 16766TIP3 OH2 6871 4.988 0.102 4.484 -0.3038 -0.2603 -0.3471 16766TIP3 H1 6872 4.937 0.075 4.561 -0.3932 -1.5672 -0.8500 16766TIP3 H2 6873 5.078 0.078 4.506 -0.2545 -0.1718 -0.4548 16767TIP3 OH2 6874 11.628 3.399 11.645 0.2057 -0.2616 0.0419 16767TIP3 H1 6875 11.713 3.435 11.623 -0.3063 1.1436 0.2710 16767TIP3 H2 6876 11.599 3.450 11.721 -0.9902 -0.4541 -0.2599 16768TIP3 OH2 6877 7.041 11.028 3.436 -0.5313 0.5576 0.0556 16768TIP3 H1 6878 6.957 10.992 3.407 -0.5038 -0.6404 1.3405 16768TIP3 H2 6879 7.034 11.029 3.532 1.1974 -0.3036 0.2226 16769TIP3 OH2 6880 6.516 11.220 11.962 -0.7013 -0.2766 -0.3450 16769TIP3 H1 6881 6.503 11.209 12.056 -2.1915 0.4463 -0.4481 16769TIP3 H2 6882 6.496 11.134 11.924 1.7520 -1.1302 0.1253 16770TIP3 OH2 6883 4.201 3.779 12.434 0.0470 0.4126 0.0257 16770TIP3 H1 6884 4.193 3.821 12.520 0.4726 -1.5187 1.0698 16770TIP3 H2 6885 4.261 3.836 12.385 1.4106 0.5452 1.7282 16771TIP3 OH2 6886 5.475 2.188 11.303 0.8491 0.3584 -0.0999 16771TIP3 H1 6887 5.492 2.101 11.340 -2.2796 -0.7524 -0.9514 16771TIP3 H2 6888 5.498 2.180 11.211 -0.9306 -0.1534 -0.5408 16772TIP3 OH2 6889 4.400 4.437 13.066 -0.3980 -0.3399 0.5001 16772TIP3 H1 6890 4.416 4.392 12.983 1.0937 0.3833 0.3477 16772TIP3 H2 6891 4.352 4.516 13.042 -0.7023 -0.5477 0.4291 16773TIP3 OH2 6892 11.056 2.142 11.226 -0.0824 0.5359 0.2178 16773TIP3 H1 6893 10.974 2.095 11.213 -0.4317 1.1262 0.2395 16773TIP3 H2 6894 11.110 2.082 11.278 -0.4855 0.1321 0.1804 16774TIP3 OH2 6895 7.260 8.475 9.007 -0.1010 0.3761 -0.6817 16774TIP3 H1 6896 7.331 8.462 8.944 -0.4755 -0.9934 -0.8689 16774TIP3 H2 6897 7.184 8.497 8.953 -0.5257 -1.2275 -0.7907 16775TIP3 OH2 6898 1.624 10.016 1.797 -0.3317 -0.1133 0.1736 16775TIP3 H1 6899 1.665 10.014 1.710 -3.1556 -2.0138 -1.2769 16775TIP3 H2 6900 1.663 9.942 1.843 0.8459 0.6280 0.4051 16776TIP3 OH2 6901 7.091 4.845 0.690 -0.3285 -0.2429 0.3527 16776TIP3 H1 6902 7.170 4.894 0.666 -0.9622 0.2238 -0.8582 16776TIP3 H2 6903 7.046 4.901 0.753 -0.8521 0.5734 -0.7287 16777TIP3 OH2 6904 2.734 6.649 11.983 0.2731 -0.9532 -0.6672 16777TIP3 H1 6905 2.732 6.657 11.888 0.4380 0.3698 -0.5767 16777TIP3 H2 6906 2.772 6.731 12.014 -2.3465 -0.1116 0.6812 16778TIP3 OH2 6907 9.394 0.405 11.658 0.0808 0.4583 0.5368 16778TIP3 H1 6908 9.369 0.330 11.712 -0.8411 -0.0484 -0.5503 16778TIP3 H2 6909 9.474 0.439 11.699 1.3403 -1.9616 0.2488 16779TIP3 OH2 6910 0.886 0.431 10.797 0.6184 -0.0266 0.1109 16779TIP3 H1 6911 0.802 0.402 10.760 0.6340 0.2522 -0.1433 16779TIP3 H2 6912 0.948 0.363 10.771 0.7268 0.4131 -0.7889 16780TIP3 OH2 6913 5.763 8.031 11.882 -0.4790 0.5791 0.6813 16780TIP3 H1 6914 5.700 8.103 11.874 -1.4893 -0.2973 0.6403 16780TIP3 H2 6915 5.719 7.956 11.843 0.6891 -0.0039 0.4462 16781TIP3 OH2 6916 7.889 10.423 10.020 0.5264 0.2205 -0.7198 16781TIP3 H1 6917 7.859 10.478 9.947 0.6370 0.4117 -0.6246 16781TIP3 H2 6918 7.866 10.334 9.995 0.5676 0.2866 -0.9916 16782TIP3 OH2 6919 1.761 4.366 11.225 -0.2045 -0.0119 0.1704 16782TIP3 H1 6920 1.812 4.334 11.150 -0.4883 -0.8490 0.3200 16782TIP3 H2 6921 1.685 4.409 11.185 -1.1894 -1.8208 -0.0740 16783TIP3 OH2 6922 6.107 10.725 4.450 0.4507 -0.2845 0.3998 16783TIP3 H1 6923 6.163 10.796 4.482 0.0501 0.3223 -0.2110 16783TIP3 H2 6924 6.120 10.654 4.513 1.2672 0.1376 0.7298 16784TIP3 OH2 6925 4.261 9.507 2.832 -0.0546 -0.5636 -0.9477 16784TIP3 H1 6926 4.235 9.433 2.887 -1.1827 0.7791 0.4282 16784TIP3 H2 6927 4.199 9.577 2.855 0.8937 0.7866 -2.2742 16785TIP3 OH2 6928 4.260 10.570 1.253 0.1101 -0.2042 -0.7617 16785TIP3 H1 6929 4.216 10.592 1.335 0.3398 -1.7356 -0.1928 16785TIP3 H2 6930 4.306 10.650 1.228 -1.5369 0.8841 -0.4333 16786TIP3 OH2 6931 10.805 1.291 12.660 -0.0227 0.6314 -0.0092 16786TIP3 H1 6932 10.749 1.368 12.668 -0.1215 0.6834 -1.0805 16786TIP3 H2 6933 10.871 1.315 12.596 -1.2535 -0.8312 -1.9353 16787TIP3 OH2 6934 2.725 2.944 12.560 -0.1469 -0.0485 0.2086 16787TIP3 H1 6935 2.643 2.945 12.609 -0.9393 0.3192 -1.0710 16787TIP3 H2 6936 2.698 2.932 12.469 1.3290 -1.6298 -0.0681 16788TIP3 OH2 6937 7.231 10.988 1.641 0.2086 -0.1000 -0.1033 16788TIP3 H1 6938 7.204 11.050 1.573 -1.2876 1.3104 1.6393 16788TIP3 H2 6939 7.322 11.010 1.659 -0.1449 1.3013 0.1158 16789TIP3 OH2 6940 11.662 4.918 13.067 -0.1700 -0.0194 -0.0414 16789TIP3 H1 6941 11.596 4.866 13.113 -0.1533 -0.3721 -0.4163 16789TIP3 H2 6942 11.656 4.890 12.976 -0.2822 0.7594 -0.2833 16790TIP3 OH2 6943 9.439 7.597 12.319 0.1799 0.2895 -0.4917 16790TIP3 H1 6944 9.444 7.673 12.378 -1.8449 0.2860 -0.2400 16790TIP3 H2 6945 9.521 7.550 12.334 -0.8885 -0.6657 3.7139 16791TIP3 OH2 6946 7.329 1.050 0.618 0.0471 -0.0489 -0.2242 16791TIP3 H1 6947 7.340 1.023 0.709 -1.9767 0.2153 0.1266 16791TIP3 H2 6948 7.252 1.003 0.587 0.4265 0.2162 -1.6680 16792TIP3 OH2 6949 9.741 0.683 1.779 -0.1140 -0.0048 0.8831 16792TIP3 H1 6950 9.813 0.697 1.840 -0.1902 0.2817 0.9070 16792TIP3 H2 6951 9.699 0.769 1.770 0.3920 0.1526 -0.2022 16793TIP3 OH2 6952 1.953 5.494 9.222 -0.3301 -0.0928 -0.1952 16793TIP3 H1 6953 2.019 5.480 9.290 -0.9780 -0.7371 0.3337 16793TIP3 H2 6954 1.948 5.410 9.176 -0.2236 0.1989 -0.7413 16794TIP3 OH2 6955 1.555 5.692 3.433 0.6874 -0.7710 -0.0628 16794TIP3 H1 6956 1.482 5.663 3.489 -0.0169 1.4125 0.2330 16794TIP3 H2 6957 1.631 5.647 3.468 -0.3568 -2.4484 0.1705 16795TIP3 OH2 6958 10.481 11.762 5.152 0.2979 0.2902 0.3636 16795TIP3 H1 6959 10.470 11.715 5.069 0.0809 -0.5882 0.8682 16795TIP3 H2 6960 10.553 11.823 5.137 0.3604 0.0308 -0.4197 16796TIP3 OH2 6961 4.584 6.323 0.579 0.1620 0.2169 -0.6637 16796TIP3 H1 6962 4.602 6.308 0.487 -1.4518 1.1535 -1.1686 16796TIP3 H2 6963 4.494 6.292 0.591 0.5114 -0.3369 0.7110 16797TIP3 OH2 6964 9.227 4.625 12.226 -0.1556 -0.2577 -0.1301 16797TIP3 H1 6965 9.294 4.677 12.271 -0.7675 0.2293 0.2393 16797TIP3 H2 6966 9.218 4.668 12.140 -0.7202 0.3243 0.2052 16798TIP3 OH2 6967 9.102 0.220 12.275 0.7522 -0.0943 -0.8069 16798TIP3 H1 6968 9.121 0.313 12.268 0.9493 -0.1404 -0.9140 16798TIP3 H2 6969 9.187 0.179 12.291 0.6392 -0.2359 -0.5665 16799TIP3 OH2 6970 9.424 7.793 11.874 -0.1237 -0.2865 -0.2832 16799TIP3 H1 6971 9.375 7.751 11.945 0.2452 0.5704 0.5029 16799TIP3 H2 6972 9.376 7.770 11.795 -1.4502 0.0390 0.3995 16800TIP3 OH2 6973 0.691 3.725 4.162 0.2662 0.2667 0.2438 16800TIP3 H1 6974 0.625 3.746 4.096 -0.1269 0.6571 0.7521 16800TIP3 H2 6975 0.648 3.660 4.218 0.9620 -0.8437 -0.4742 16801TIP3 OH2 6976 7.830 7.557 10.928 -0.2570 -0.0291 -0.3997 16801TIP3 H1 6977 7.737 7.568 10.947 0.3964 1.3399 2.6323 16801TIP3 H2 6978 7.846 7.616 10.854 -1.4567 1.1855 0.2628 16802TIP3 OH2 6979 0.750 0.116 4.214 -0.1094 0.6507 0.3190 16802TIP3 H1 6980 0.804 0.100 4.291 0.6644 2.3821 0.1900 16802TIP3 H2 6981 0.730 0.029 4.180 1.7857 -0.0709 0.9254 16803TIP3 OH2 6982 4.447 5.809 10.462 -0.2050 -0.5065 0.5258 16803TIP3 H1 6983 4.506 5.735 10.473 -0.2404 -0.4443 1.1499 16803TIP3 H2 6984 4.432 5.814 10.368 -1.0786 -1.9698 0.5632 16804TIP3 OH2 6985 0.755 3.266 11.620 0.2053 0.1377 -0.0629 16804TIP3 H1 6986 0.742 3.187 11.568 1.8373 0.9432 -1.8118 16804TIP3 H2 6987 0.825 3.314 11.574 0.9763 1.4263 2.2873 16805TIP3 OH2 6988 10.610 9.528 12.948 0.4184 -0.1153 0.0816 16805TIP3 H1 6989 10.599 9.496 12.859 -0.2398 -1.2364 0.5432 16805TIP3 H2 6990 10.705 9.533 12.960 0.5266 -1.0525 -0.3117 16806TIP3 OH2 6991 7.737 7.841 5.158 -0.5267 -0.4003 0.0686 16806TIP3 H1 6992 7.660 7.786 5.169 -1.9324 1.7463 1.6450 16806TIP3 H2 6993 7.724 7.885 5.074 -0.6413 -0.5428 0.0113 16807TIP3 OH2 6994 7.481 10.262 4.093 0.6404 0.1382 0.1751 16807TIP3 H1 6995 7.453 10.172 4.076 1.3631 -0.1585 0.5060 16807TIP3 H2 6996 7.533 10.256 4.173 2.2961 0.5336 -0.8279 16808TIP3 OH2 6997 10.410 7.755 9.955 0.4936 -0.5199 0.1885 16808TIP3 H1 6998 10.414 7.714 9.868 -0.1013 -1.0560 0.4001 16808TIP3 H2 6999 10.446 7.688 10.014 -0.3757 -0.7105 0.5237 16809TIP3 OH2 7000 4.456 8.119 11.023 -0.3978 0.5639 -0.1447 16809TIP3 H1 7001 4.500 8.116 11.108 -0.7609 0.4248 0.0430 16809TIP3 H2 7002 4.363 8.106 11.044 -0.3877 -0.4421 -0.6502 16810TIP3 OH2 7003 1.526 4.585 3.030 0.0242 0.1356 -0.4168 16810TIP3 H1 7004 1.602 4.527 3.038 0.1954 0.4992 0.8492 16810TIP3 H2 7005 1.451 4.525 3.019 0.5267 -0.2077 -2.3513 16811TIP3 OH2 7006 10.457 5.543 11.961 -0.0762 0.5337 0.0645 16811TIP3 H1 7007 10.517 5.560 11.888 0.8529 1.7826 1.0805 16811TIP3 H2 7008 10.450 5.448 11.965 2.2047 0.3326 0.1935 16812TIP3 OH2 7009 2.722 11.163 2.201 -0.1565 0.3544 -0.6359 16812TIP3 H1 7010 2.765 11.127 2.279 0.0416 -0.7516 -1.2326 16812TIP3 H2 7011 2.715 11.089 2.141 -0.2756 1.1913 -1.6938 16813TIP3 OH2 7012 3.058 6.775 9.298 0.3871 0.0748 -0.1004 16813TIP3 H1 7013 2.995 6.841 9.328 -1.2789 -0.4790 -2.1115 16813TIP3 H2 7014 3.078 6.801 9.208 3.1904 0.2666 0.4925 16814TIP3 OH2 7015 5.189 0.789 0.587 -0.0106 0.3147 0.4221 16814TIP3 H1 7016 5.255 0.857 0.603 -0.1609 0.1616 1.8511 16814TIP3 H2 7017 5.221 0.713 0.635 -1.3829 0.3508 1.4714 16815TIP3 OH2 7018 9.833 0.448 9.133 0.6262 0.1793 -0.2572 16815TIP3 H1 7019 9.753 0.405 9.161 0.1566 0.7418 -0.7013 16815TIP3 H2 7020 9.804 0.514 9.070 1.3483 0.9557 0.1985 16816TIP3 OH2 7021 8.701 4.439 1.949 -0.2778 -0.2591 -0.2235 16816TIP3 H1 7022 8.765 4.510 1.939 0.1133 -0.1848 2.1699 16816TIP3 H2 7023 8.733 4.370 1.891 -0.3057 1.2442 -2.1007 16817TIP3 OH2 7024 1.612 3.653 11.385 -0.1147 0.3087 -0.1896 16817TIP3 H1 7025 1.637 3.573 11.339 0.4057 0.4800 -0.2125 16817TIP3 H2 7026 1.572 3.707 11.317 -0.5720 0.0228 -0.1494 16818TIP3 OH2 7027 9.554 11.629 10.097 -0.0296 0.2548 0.1490 16818TIP3 H1 7028 9.461 11.646 10.083 0.1353 0.3068 -0.9918 16818TIP3 H2 7029 9.558 11.586 10.182 -1.1218 0.0573 0.1177 16819TIP3 OH2 7030 2.230 5.735 2.653 -0.6014 0.8616 0.4228 16819TIP3 H1 7031 2.308 5.683 2.674 -1.5717 0.8215 5.0242 16819TIP3 H2 7032 2.186 5.686 2.584 1.4714 -1.2163 0.4504 16820TIP3 OH2 7033 11.202 7.129 12.291 0.4934 0.0652 0.0213 16820TIP3 H1 7034 11.205 7.224 12.281 -0.3327 0.1964 0.8599 16820TIP3 H2 7035 11.146 7.098 12.220 -0.8043 0.4106 0.8695 16821TIP3 OH2 7036 11.065 1.387 2.043 -0.4163 -0.1596 0.1404 16821TIP3 H1 7037 10.976 1.421 2.037 -0.4290 -0.2057 0.0605 16821TIP3 H2 7038 11.059 1.314 2.104 -0.6969 -1.0149 -0.8697 16822TIP3 OH2 7039 2.000 5.643 0.184 0.1125 0.3953 -0.2350 16822TIP3 H1 7040 1.979 5.550 0.168 0.4604 0.1306 0.8035 16822TIP3 H2 7041 1.923 5.678 0.228 0.0651 0.5550 -0.4409 16823TIP3 OH2 7042 9.099 7.236 8.774 0.1312 -0.0149 0.2832 16823TIP3 H1 7043 9.189 7.268 8.784 0.8508 -2.0382 0.7793 16823TIP3 H2 7044 9.050 7.285 8.839 1.1620 0.1484 0.9735 16824TIP3 OH2 7045 11.459 11.553 11.428 0.0084 -0.7431 0.5916 16824TIP3 H1 7046 11.404 11.587 11.357 1.0480 1.2510 0.6687 16824TIP3 H2 7047 11.403 11.491 11.474 -2.2497 1.1742 0.6540 16825TIP3 OH2 7048 1.533 10.768 11.803 0.3693 -0.0015 0.4261 16825TIP3 H1 7049 1.534 10.809 11.717 -1.9283 -0.2447 0.2283 16825TIP3 H2 7050 1.617 10.792 11.842 0.3042 2.4927 -0.7829 16826TIP3 OH2 7051 7.647 1.908 11.199 -0.7735 -0.2774 0.0615 16826TIP3 H1 7052 7.641 1.878 11.289 -2.3043 0.7491 0.3297 16826TIP3 H2 7053 7.566 1.955 11.183 -0.5243 -0.3971 -1.8529 16827TIP3 OH2 7054 10.190 5.422 11.420 -0.2264 0.0395 0.1417 16827TIP3 H1 7055 10.194 5.397 11.328 -1.5506 0.6988 -0.1190 16827TIP3 H2 7056 10.236 5.506 11.424 0.6378 -0.4292 0.2656 16828TIP3 OH2 7057 3.807 5.249 11.073 -0.0521 -0.1458 0.6404 16828TIP3 H1 7058 3.836 5.339 11.089 0.0279 0.0375 -0.4381 16828TIP3 H2 7059 3.770 5.251 10.985 1.3240 -1.4969 -0.0190 16829TIP3 OH2 7060 11.793 8.018 12.974 0.1675 -0.4036 0.3091 16829TIP3 H1 7061 11.772 8.083 12.907 0.8720 0.7093 1.1390 16829TIP3 H2 7062 11.733 7.946 12.956 -0.1289 0.1542 -1.0892 16830TIP3 OH2 7063 5.835 0.600 0.413 0.2852 0.2062 0.3370 16830TIP3 H1 7064 5.867 0.510 0.410 0.4175 0.1981 1.4548 16830TIP3 H2 7065 5.912 0.654 0.399 1.1682 0.2175 4.1692 16831TIP3 OH2 7066 4.210 4.888 2.022 0.8034 0.0659 -0.1391 16831TIP3 H1 7067 4.216 4.973 1.980 2.1175 -0.5283 -1.2249 16831TIP3 H2 7068 4.293 4.877 2.068 0.8024 -0.7735 -0.3085 16832TIP3 OH2 7069 6.628 1.649 4.452 -0.4264 0.1388 -0.1139 16832TIP3 H1 7070 6.623 1.587 4.524 4.7868 -1.3734 -0.6089 16832TIP3 H2 7071 6.606 1.597 4.374 -2.8218 0.9043 -0.0165 16833TIP3 OH2 7072 10.843 11.801 3.192 -0.5107 0.4403 0.0941 16833TIP3 H1 7073 10.878 11.877 3.240 -0.7087 1.8387 -1.8331 16833TIP3 H2 7074 10.909 11.733 3.203 1.1080 1.8540 -0.4783 16834TIP3 OH2 7075 1.735 2.764 12.144 0.5534 -0.0250 -0.0866 16834TIP3 H1 7076 1.732 2.680 12.190 0.3560 0.2794 0.4608 16834TIP3 H2 7077 1.662 2.814 12.180 2.2002 1.3554 1.5201 16835TIP3 OH2 7078 10.006 0.549 3.518 0.7771 0.3689 -0.3411 16835TIP3 H1 7079 9.997 0.454 3.508 1.0022 0.3875 -0.7386 16835TIP3 H2 7080 9.921 0.578 3.553 -0.1030 0.3049 -2.2796 16836TIP3 OH2 7081 7.483 3.810 1.007 -0.0731 -0.1415 0.4344 16836TIP3 H1 7082 7.566 3.788 0.964 0.0105 0.6152 0.1974 16836TIP3 H2 7083 7.416 3.783 0.944 -0.0175 -0.9072 0.6962 16837TIP3 OH2 7084 8.382 6.650 9.991 0.0205 -0.1224 -0.3900 16837TIP3 H1 7085 8.477 6.663 9.999 0.0374 0.2509 -1.1538 16837TIP3 H2 7086 8.349 6.664 10.080 0.8337 -1.6407 0.1746 16838TIP3 OH2 7087 0.584 4.739 0.335 0.2292 -0.4916 0.0184 16838TIP3 H1 7088 0.603 4.652 0.371 0.2606 -0.7302 -0.5576 16838TIP3 H2 7089 0.612 4.733 0.244 -0.4201 -0.0929 -0.2115 16839TIP3 OH2 7090 3.756 9.526 3.778 0.2365 0.2194 0.0201 16839TIP3 H1 7091 3.686 9.589 3.792 0.8266 0.4135 2.7880 16839TIP3 H2 7092 3.835 9.571 3.810 1.0615 -1.0822 -0.1137 16840TIP3 OH2 7093 8.334 4.920 3.274 -0.3702 -0.2299 -0.1039 16840TIP3 H1 7094 8.401 4.926 3.206 -1.4565 -0.5122 -1.2599 16840TIP3 H2 7095 8.377 4.878 3.348 0.2631 -2.1965 -1.5053 16841TIP3 OH2 7096 6.641 5.303 1.022 -0.2967 -0.5519 0.1316 16841TIP3 H1 7097 6.588 5.340 0.952 2.9313 0.7689 -1.8239 16841TIP3 H2 7098 6.667 5.378 1.076 -0.9643 -1.2738 1.5236 16842TIP3 OH2 7099 10.103 1.196 2.537 -0.0498 -0.0284 0.0889 16842TIP3 H1 7100 10.147 1.122 2.577 -0.8365 -0.4868 0.1300 16842TIP3 H2 7101 10.110 1.266 2.601 0.7966 -0.0236 0.0016 16843TIP3 OH2 7102 8.521 10.560 10.532 0.2746 0.4744 -0.7991 16843TIP3 H1 7103 8.615 10.553 10.514 0.1198 -3.2768 -0.9209 16843TIP3 H2 7104 8.502 10.653 10.524 3.9696 1.3996 -0.7016 16844TIP3 OH2 7105 0.190 9.124 9.761 -0.9312 0.2740 -0.2697 16844TIP3 H1 7106 0.107 9.170 9.775 -0.0311 1.5963 1.0012 16844TIP3 H2 7107 0.229 9.168 9.685 -2.0911 -1.4632 -1.9665 16845TIP3 OH2 7108 11.358 1.228 3.952 -0.3987 0.2401 -0.2263 16845TIP3 H1 7109 11.396 1.173 4.022 1.0185 -0.9234 -1.8328 16845TIP3 H2 7110 11.303 1.168 3.902 -1.1143 0.9812 -0.3431 16846TIP3 OH2 7111 11.181 1.887 9.082 -0.0765 -0.1304 0.6071 16846TIP3 H1 7112 11.117 1.833 9.129 -2.0151 1.3508 -0.1609 16846TIP3 H2 7113 11.137 1.909 9.000 1.5802 0.7100 -0.0956 16847TIP3 OH2 7114 1.734 6.184 0.853 0.3178 0.4106 0.6171 16847TIP3 H1 7115 1.678 6.233 0.792 1.8941 1.4043 -0.0988 16847TIP3 H2 7116 1.763 6.250 0.916 1.1127 0.0320 0.6538 16848TIP3 OH2 7117 5.916 0.597 2.583 -0.2434 -0.0963 0.2799 16848TIP3 H1 7118 5.894 0.518 2.632 0.2556 -0.7102 -0.4833 16848TIP3 H2 7119 5.878 0.584 2.496 0.3637 0.2332 -0.0458 16849TIP3 OH2 7120 8.508 2.121 1.937 -0.1646 -0.4732 0.6389 16849TIP3 H1 7121 8.419 2.125 1.900 0.0487 0.1680 0.1853 16849TIP3 H2 7122 8.524 2.028 1.949 -0.6492 -0.6352 0.1000 16850TIP3 OH2 7123 1.555 3.860 10.251 -0.8823 0.7714 -0.0750 16850TIP3 H1 7124 1.497 3.905 10.190 0.7814 0.5224 -1.9318 16850TIP3 H2 7125 1.543 3.906 10.334 -2.5238 1.7166 -0.7978 16851TIP3 OH2 7126 0.655 5.965 1.762 -0.1203 -0.3599 -0.3012 16851TIP3 H1 7127 0.686 5.883 1.799 0.0222 -0.4446 -0.6046 16851TIP3 H2 7128 0.731 6.000 1.716 0.5203 1.0526 1.6748 16852TIP3 OH2 7129 5.156 8.791 0.682 0.0556 0.1848 0.3427 16852TIP3 H1 7130 5.196 8.706 0.661 -0.9150 -0.1429 -0.3005 16852TIP3 H2 7131 5.205 8.824 0.757 1.2786 -0.3519 -0.2079 16853TIP3 OH2 7132 0.076 0.659 10.250 -0.6608 -0.3287 0.5067 16853TIP3 H1 7133 0.065 0.633 10.159 -0.4453 -2.4742 1.0294 16853TIP3 H2 7134 0.147 0.722 10.250 -1.5165 0.6883 -0.9328 16854TIP3 OH2 7135 1.692 3.135 3.093 0.1023 0.1863 0.2267 16854TIP3 H1 7136 1.615 3.104 3.044 1.4117 2.1229 -3.4773 16854TIP3 H2 7137 1.681 3.098 3.180 -3.3915 -2.2203 -0.9854 16855TIP3 OH2 7138 9.028 10.425 3.879 -0.4259 0.1628 -0.1922 16855TIP3 H1 7139 9.065 10.364 3.943 -0.7420 -0.6902 -0.7974 16855TIP3 H2 7140 9.001 10.501 3.930 0.1416 -0.1307 0.5554 16856TIP3 OH2 7141 6.110 10.637 0.421 -0.2057 0.7081 0.2738 16856TIP3 H1 7142 6.021 10.611 0.444 0.5715 -0.8196 1.7735 16856TIP3 H2 7143 6.100 10.719 0.374 -2.3755 0.7484 0.7271 16857TIP3 OH2 7144 8.137 5.270 11.869 0.6783 0.3234 -0.0218 16857TIP3 H1 7145 8.162 5.183 11.839 1.2210 0.5868 -0.3388 16857TIP3 H2 7146 8.086 5.253 11.948 -1.7138 -0.4313 -1.6356 16858TIP3 OH2 7147 1.969 6.075 3.154 -0.6454 0.2063 -0.6157 16858TIP3 H1 7148 1.904 6.010 3.182 -0.3691 0.5221 0.8169 16858TIP3 H2 7149 1.953 6.151 3.211 0.3128 0.6706 -0.9500 16859TIP3 OH2 7150 7.805 2.948 11.105 0.2723 -0.4944 -0.3018 16859TIP3 H1 7151 7.737 2.880 11.097 0.7604 -0.9292 -0.8841 16859TIP3 H2 7152 7.808 2.988 11.018 -0.9021 1.1707 0.3839 16860TIP3 OH2 7153 3.930 1.697 9.130 0.1822 -0.2056 0.2026 16860TIP3 H1 7154 3.906 1.722 9.219 0.4342 1.0566 -0.0649 16860TIP3 H2 7155 3.866 1.630 9.106 -0.0772 -0.3429 1.2167 16861TIP3 OH2 7156 4.723 2.776 4.193 -0.3246 -0.3161 0.1712 16861TIP3 H1 7157 4.755 2.686 4.204 -0.4437 -0.4619 -0.6002 16861TIP3 H2 7158 4.641 2.766 4.144 0.1073 0.2651 -0.7062 16862TIP3 OH2 7159 2.621 10.490 1.311 -0.5121 0.0797 -0.0821 16862TIP3 H1 7160 2.711 10.518 1.294 0.0058 -1.0985 0.5860 16862TIP3 H2 7161 2.624 10.452 1.399 -1.3014 -1.4535 -0.6745 16863TIP3 OH2 7162 2.003 10.889 11.336 0.8344 0.0231 -0.9807 16863TIP3 H1 7163 1.928 10.920 11.388 0.1271 -0.3378 -1.7688 16863TIP3 H2 7164 1.988 10.924 11.249 0.3399 -1.9697 -1.7435 16864TIP3 OH2 7165 1.382 5.509 12.905 0.2641 0.0902 0.2310 16864TIP3 H1 7166 1.372 5.507 12.810 1.5763 -0.4631 0.0738 16864TIP3 H2 7167 1.341 5.591 12.932 0.9249 0.8515 -0.9595 16865TIP3 OH2 7168 0.057 10.448 3.894 -0.3937 0.8997 -0.8200 16865TIP3 H1 7169 0.077 10.463 3.987 0.5647 2.1120 -1.1918 16865TIP3 H2 7170 -0.027 10.491 3.880 -1.4300 -0.7935 -0.1498 16866TIP3 OH2 7171 1.086 11.009 2.688 0.0922 0.6410 -0.0821 16866TIP3 H1 7172 1.158 10.949 2.670 -0.2649 -0.1642 1.0579 16866TIP3 H2 7173 1.127 11.088 2.721 0.5059 0.6204 -0.5369 16867TIP3 OH2 7174 5.617 2.955 4.542 -0.5108 -0.2118 0.3190 16867TIP3 H1 7175 5.549 2.933 4.607 -0.2300 -0.8195 0.4091 16867TIP3 H2 7176 5.695 2.972 4.595 -0.7094 1.0484 0.2598 16868TIP3 OH2 7177 1.569 6.634 10.457 0.1618 -0.3525 -0.3264 16868TIP3 H1 7178 1.632 6.589 10.401 -0.8824 -1.3804 -0.7155 16868TIP3 H2 7179 1.623 6.689 10.514 1.5879 -2.6356 0.6923 16869TIP3 OH2 7180 3.730 2.100 4.082 0.3860 0.2155 0.3255 16869TIP3 H1 7181 3.688 2.016 4.103 0.1061 0.2403 -0.1411 16869TIP3 H2 7182 3.661 2.153 4.043 0.9688 0.0656 -0.9475 16870TIP3 OH2 7183 1.909 3.925 1.891 0.2189 -0.0904 -0.0083 16870TIP3 H1 7184 1.987 3.895 1.844 -0.0426 -0.6732 -0.0710 16870TIP3 H2 7185 1.836 3.882 1.848 -0.0991 0.0796 0.3538 16871TIP3 OH2 7186 10.585 5.987 1.354 0.5281 0.4632 1.0509 16871TIP3 H1 7187 10.585 5.928 1.278 0.8776 0.4145 1.0888 16871TIP3 H2 7188 10.592 5.929 1.429 0.8616 0.5525 1.0891 16872TIP3 OH2 7189 5.788 4.547 0.839 -0.3410 0.7737 -0.5109 16872TIP3 H1 7190 5.802 4.504 0.924 -1.1272 1.3567 -0.0743 16872TIP3 H2 7191 5.857 4.512 0.783 -0.6888 -0.7136 -0.0441 16873TIP3 OH2 7192 10.961 5.708 4.382 0.6059 0.1690 -0.0295 16873TIP3 H1 7193 10.867 5.719 4.397 0.6692 2.3875 -0.9418 16873TIP3 H2 7194 10.971 5.614 4.365 -1.5301 -0.0379 -0.4570 16874TIP3 OH2 7195 2.400 7.580 10.364 0.3603 -0.3257 -0.3286 16874TIP3 H1 7196 2.366 7.656 10.411 -1.8932 -0.3602 -1.7427 16874TIP3 H2 7197 2.451 7.618 10.292 1.2165 -0.2163 0.3289 16875TIP3 OH2 7198 5.425 6.672 11.797 0.3960 0.0838 -0.5596 16875TIP3 H1 7199 5.331 6.659 11.782 0.2725 -0.4305 0.5510 16875TIP3 H2 7200 5.461 6.686 11.709 -0.1060 -3.7032 -1.5969 16876TIP3 OH2 7201 5.484 10.940 0.025 0.0081 -0.9708 0.2416 16876TIP3 H1 7202 5.456 11.028 0.052 0.1444 -0.8096 -0.1344 16876TIP3 H2 7203 5.580 10.945 0.021 -0.0698 -0.2988 -2.5171 16877TIP3 OH2 7204 6.265 11.621 0.682 -0.3244 0.1514 0.3833 16877TIP3 H1 7205 6.354 11.654 0.697 0.0184 -0.4023 -0.3715 16877TIP3 H2 7206 6.247 11.568 0.760 -0.1357 0.5568 0.7087 16878TIP3 OH2 7207 0.324 1.286 9.524 -0.1986 -0.2958 -0.2066 16878TIP3 H1 7208 0.327 1.231 9.603 -1.1655 0.2942 0.2688 16878TIP3 H2 7209 0.231 1.286 9.499 -0.3066 1.4912 0.0879 16879TIP3 OH2 7210 4.919 1.349 4.738 0.1612 0.9769 -0.5947 16879TIP3 H1 7211 4.992 1.373 4.795 -0.9234 1.7654 0.5087 16879TIP3 H2 7212 4.948 1.372 4.650 1.1494 1.4883 -0.1488 16880TIP3 OH2 7213 6.077 7.941 0.650 0.4164 0.2815 0.6046 16880TIP3 H1 7214 6.167 7.972 0.637 0.3319 -0.0153 -0.8957 16880TIP3 H2 7215 6.022 8.008 0.609 -0.0380 0.3570 1.3270 16881TIP3 OH2 7216 9.415 10.742 11.443 0.2678 0.4355 0.1329 16881TIP3 H1 7217 9.479 10.678 11.474 -0.0129 1.1544 2.3740 16881TIP3 H2 7218 9.344 10.737 11.506 -1.3259 0.6117 -1.5521 16882TIP3 OH2 7219 11.050 5.893 1.759 -0.4360 -0.4663 -0.0936 16882TIP3 H1 7220 11.035 5.974 1.808 -3.7229 -0.2986 -1.1469 16882TIP3 H2 7221 11.056 5.921 1.668 1.6481 -1.1788 -0.2389 16883TIP3 OH2 7222 11.465 10.512 9.389 -0.5875 0.7494 0.1572 16883TIP3 H1 7223 11.521 10.530 9.465 -1.0544 1.0592 0.4365 16883TIP3 H2 7224 11.411 10.438 9.417 0.3629 -0.2195 -0.4801 16884TIP3 OH2 7225 6.949 2.108 0.424 0.3177 0.0781 0.3889 16884TIP3 H1 7226 6.929 2.155 0.506 -0.7308 -2.2960 1.5776 16884TIP3 H2 7227 7.042 2.087 0.432 -0.0213 -1.1461 1.5902 16885TIP3 OH2 7228 11.094 9.442 9.215 -0.5014 -0.0615 -0.4501 16885TIP3 H1 7229 11.124 9.391 9.141 0.7731 -0.9479 0.6186 16885TIP3 H2 7230 11.091 9.380 9.288 -0.7644 0.9769 0.4596 16886TIP3 OH2 7231 2.741 8.576 11.719 0.3315 -0.0038 0.3177 16886TIP3 H1 7232 2.836 8.574 11.734 0.5314 1.2859 -0.5587 16886TIP3 H2 7233 2.728 8.524 11.640 0.6688 1.8424 -1.0125 16887TIP3 OH2 7234 2.094 4.719 2.925 1.0901 0.4051 -0.7028 16887TIP3 H1 7235 2.066 4.804 2.957 -1.3658 -0.1864 -1.0480 16887TIP3 H2 7236 2.046 4.656 2.978 0.8420 -0.6890 -2.1616 16888TIP3 OH2 7237 5.274 5.417 9.841 0.1611 -0.4444 -0.6203 16888TIP3 H1 7238 5.187 5.384 9.866 0.1641 0.6671 1.0732 16888TIP3 H2 7239 5.334 5.376 9.904 0.2564 2.0301 1.0560 16889TIP3 OH2 7240 11.009 8.204 1.460 -0.0787 0.2033 0.0620 16889TIP3 H1 7241 10.980 8.257 1.534 -0.7924 0.3683 -0.3277 16889TIP3 H2 7242 11.098 8.234 1.443 -1.3638 3.3629 -1.9364 16890TIP3 OH2 7243 5.184 10.867 3.231 0.3651 -0.0776 0.3143 16890TIP3 H1 7244 5.145 10.930 3.292 0.0260 -0.2979 0.3277 16890TIP3 H2 7245 5.114 10.847 3.169 0.0758 -1.3738 1.0324 16891TIP3 OH2 7246 2.486 7.341 12.450 -0.5078 0.4512 0.0818 16891TIP3 H1 7247 2.467 7.258 12.405 1.0248 1.1787 -2.0787 16891TIP3 H2 7248 2.565 7.323 12.501 0.5569 0.8194 -1.3532 16892TIP3 OH2 7249 2.428 4.422 1.760 -0.4211 0.1539 0.8499 16892TIP3 H1 7250 2.460 4.431 1.849 -0.0874 0.5866 0.6885 16892TIP3 H2 7251 2.453 4.333 1.734 -2.1579 -0.6881 1.8244 16893TIP3 OH2 7252 2.479 10.620 4.286 -0.2031 -0.1859 -0.1147 16893TIP3 H1 7253 2.397 10.668 4.274 -0.3238 -0.4548 -0.3886 16893TIP3 H2 7254 2.520 10.620 4.199 -0.1594 -0.4935 -0.0955 16894TIP3 OH2 7255 5.649 9.108 11.517 0.4724 0.1218 0.3396 16894TIP3 H1 7256 5.615 9.153 11.440 1.2718 0.3663 0.1153 16894TIP3 H2 7257 5.579 9.049 11.543 0.0782 0.2433 -0.4055 16895TIP3 OH2 7258 3.624 11.373 1.017 -0.2479 0.1000 -0.3946 16895TIP3 H1 7259 3.632 11.350 0.924 0.9299 -1.0599 -0.0219 16895TIP3 H2 7260 3.530 11.367 1.035 -0.2315 -2.3710 -0.8624 16896TIP3 OH2 7261 3.393 10.975 3.077 -0.5285 0.1757 -0.9922 16896TIP3 H1 7262 3.387 11.000 3.170 -0.3970 0.3764 -1.0363 16896TIP3 H2 7263 3.487 10.983 3.057 -0.5087 -0.1883 -1.0539 16897TIP3 OH2 7264 7.012 9.084 10.574 -0.0603 -0.6541 0.4153 16897TIP3 H1 7265 7.102 9.058 10.555 0.2926 0.4553 0.5497 16897TIP3 H2 7266 7.001 9.069 10.667 0.7772 1.4545 0.9080 16898TIP3 OH2 7267 11.388 1.683 0.739 0.0577 0.2051 0.6761 16898TIP3 H1 7268 11.361 1.774 0.753 -1.2432 0.1021 -0.7626 16898TIP3 H2 7269 11.365 1.666 0.647 1.0515 -1.3260 0.6807 16899TIP3 OH2 7270 3.061 7.771 3.105 0.9143 0.0890 -0.2459 16899TIP3 H1 7271 3.150 7.737 3.094 0.0458 -2.0590 -1.4260 16899TIP3 H2 7272 3.005 7.704 3.065 -1.4436 0.0914 2.6584 16900TIP3 OH2 7273 8.820 3.116 0.720 0.3177 0.5953 -0.1593 16900TIP3 H1 7274 8.785 3.081 0.638 0.9071 -1.0952 0.2663 16900TIP3 H2 7275 8.915 3.106 0.711 0.4517 1.3704 0.3200 16901TIP3 OH2 7276 5.475 9.185 11.027 0.0280 0.0025 0.3470 16901TIP3 H1 7277 5.453 9.275 11.003 0.0594 0.3704 1.6282 16901TIP3 H2 7278 5.513 9.191 11.115 0.5300 -1.2032 0.2425 16902TIP3 OH2 7279 7.707 2.894 3.305 -0.5198 0.3647 -0.7454 16902TIP3 H1 7280 7.634 2.902 3.244 -0.7684 -0.4236 -0.5533 16902TIP3 H2 7281 7.675 2.934 3.386 -0.6031 0.3619 -0.7769 16903TIP3 OH2 7282 9.451 2.957 0.390 -0.0982 0.5213 -0.0046 16903TIP3 H1 7283 9.394 2.921 0.323 -0.4541 1.5473 -0.2781 16903TIP3 H2 7284 9.460 2.887 0.455 -0.5134 -0.1435 -0.6591 16904TIP3 OH2 7285 3.195 4.677 12.869 0.2438 0.7316 0.3346 16904TIP3 H1 7286 3.171 4.628 12.790 0.7587 -1.5481 1.5111 16904TIP3 H2 7287 3.115 4.724 12.892 -0.9250 -1.0512 0.1729 16905TIP3 OH2 7288 2.568 9.733 9.317 -0.1335 0.0111 -0.4363 16905TIP3 H1 7289 2.610 9.648 9.331 -0.2857 0.0688 0.4400 16905TIP3 H2 7290 2.641 9.793 9.296 0.1827 0.0234 0.6630 16906TIP3 OH2 7291 11.429 6.485 1.995 0.1356 0.3240 0.2600 16906TIP3 H1 7292 11.380 6.516 1.919 1.8698 0.6848 -0.7597 16906TIP3 H2 7293 11.446 6.563 2.047 1.0885 0.4731 -0.2682 16907TIP3 OH2 7294 11.534 7.213 12.258 0.6257 -0.0325 -0.0228 16907TIP3 H1 7295 11.458 7.186 12.206 1.3849 1.4087 -2.0210 16907TIP3 H2 7296 11.496 7.252 12.337 -0.5883 -1.6261 0.2422 16908TIP3 OH2 7297 8.240 5.440 2.798 -0.2530 -0.3231 -0.3420 16908TIP3 H1 7298 8.149 5.462 2.814 -0.3676 0.0523 -1.4169 16908TIP3 H2 7299 8.238 5.352 2.761 0.0639 -1.4825 2.1799 16909TIP3 OH2 7300 2.630 10.118 3.450 -0.1713 -0.2598 0.3613 16909TIP3 H1 7301 2.566 10.107 3.380 0.3410 1.7731 -0.4945 16909TIP3 H2 7302 2.694 10.048 3.435 -0.4274 -0.2680 -0.7782 16910TIP3 OH2 7303 2.875 8.499 0.432 -0.3234 -0.1197 0.2302 16910TIP3 H1 7304 2.914 8.586 0.433 -1.0454 0.2552 -1.4831 16910TIP3 H2 7305 2.947 8.441 0.459 0.6744 0.8192 -0.3133 16911TIP3 OH2 7306 3.556 8.459 2.581 0.3031 -0.7379 -0.1382 16911TIP3 H1 7307 3.627 8.471 2.644 -0.1414 0.5575 0.1368 16911TIP3 H2 7308 3.591 8.493 2.498 -0.3658 1.0011 0.2573 16912TIP3 OH2 7309 0.700 0.057 0.613 0.2252 -0.0023 -0.2645 16912TIP3 H1 7310 0.632 0.004 0.655 1.4970 -1.5939 -0.1405 16912TIP3 H2 7311 0.763 0.076 0.682 0.8961 -0.2207 -0.8049 16913TIP3 OH2 7312 9.351 6.778 0.534 -0.2608 0.3372 -0.0821 16913TIP3 H1 7313 9.319 6.723 0.463 0.8568 -0.0202 -0.3225 16913TIP3 H2 7314 9.273 6.797 0.587 -0.7360 -1.1653 -0.2048 16914TIP3 OH2 7315 8.699 5.887 10.359 0.3536 0.0397 -0.6945 16914TIP3 H1 7316 8.660 5.954 10.415 0.5150 -0.0368 -0.4882 16914TIP3 H2 7317 8.727 5.934 10.281 1.1825 0.3618 -0.2188 16915TIP3 OH2 7318 5.934 4.472 1.699 -0.5361 -0.8355 -0.3320 16915TIP3 H1 7319 5.987 4.492 1.776 1.5019 -0.2101 -1.8281 16915TIP3 H2 7320 5.847 4.507 1.720 0.4323 0.9342 0.9817 16916TIP3 OH2 7321 1.691 6.953 2.903 -0.2811 0.6256 0.3305 16916TIP3 H1 7322 1.670 7.002 2.824 -0.1464 0.3484 0.1237 16916TIP3 H2 7323 1.711 6.864 2.873 -0.4080 0.4699 0.6911 16917TIP3 OH2 7324 6.695 1.344 9.795 0.0180 -0.8582 0.6349 16917TIP3 H1 7325 6.696 1.270 9.734 0.9148 0.1049 -0.5787 16917TIP3 H2 7326 6.616 1.393 9.772 1.3294 0.5662 -1.1781 16918TIP3 OH2 7327 6.645 5.818 4.934 -0.2372 -0.0802 -0.3772 16918TIP3 H1 7328 6.730 5.861 4.945 0.3538 -1.5282 1.0605 16918TIP3 H2 7329 6.588 5.887 4.899 0.9588 1.5470 0.7187 16919TIP3 OH2 7330 9.453 7.786 10.663 -0.1383 0.2515 0.0969 16919TIP3 H1 7331 9.445 7.700 10.705 0.0460 -0.4550 -1.2448 16919TIP3 H2 7332 9.363 7.811 10.642 -0.1854 0.3423 0.4104 16920TIP3 OH2 7333 5.410 8.876 10.458 -0.0326 0.2389 0.1119 16920TIP3 H1 7334 5.370 8.935 10.395 -0.5689 -0.7252 -0.4714 16920TIP3 H2 7335 5.435 8.799 10.407 2.2974 0.6644 0.5242 16921TIP3 OH2 7336 4.643 9.924 9.440 -0.0914 0.2733 0.3035 16921TIP3 H1 7337 4.636 9.869 9.363 -0.6798 0.5429 0.1638 16921TIP3 H2 7338 4.692 10.001 9.410 -2.6958 1.6925 -0.5467 16922TIP3 OH2 7339 11.198 7.836 1.155 -0.0703 -0.1638 -0.1078 16922TIP3 H1 7340 11.175 7.900 1.088 0.6175 -0.4256 -0.6072 16922TIP3 H2 7341 11.146 7.759 1.134 0.6093 -0.4600 -0.7197 16923TIP3 OH2 7342 6.311 8.249 2.306 -0.8599 -0.2328 0.6135 16923TIP3 H1 7343 6.389 8.268 2.253 -1.6849 1.6495 0.0235 16923TIP3 H2 7344 6.347 8.221 2.391 0.4508 -0.0189 0.1586 16924TIP3 OH2 7345 3.141 7.071 1.857 -0.9363 0.3751 0.4575 16924TIP3 H1 7346 3.184 7.155 1.874 0.0014 -0.3164 1.7079 16924TIP3 H2 7347 3.056 7.078 1.901 -0.7068 0.5410 0.8835 16925TIP3 OH2 7348 9.718 0.444 1.631 -0.2523 -0.2076 -0.0939 16925TIP3 H1 7349 9.795 0.478 1.585 -1.1554 0.0256 -1.4825 16925TIP3 H2 7350 9.703 0.507 1.702 1.7402 -1.1003 1.2265 16926TIP3 OH2 7351 3.041 9.839 11.840 -0.0620 0.1532 -0.6882 16926TIP3 H1 7352 2.965 9.801 11.796 -0.2902 1.0151 -1.0476 16926TIP3 H2 7353 3.074 9.905 11.779 -0.1104 1.0538 0.2468 16927TIP3 OH2 7354 0.544 1.296 2.863 -0.1448 -0.2110 0.1648 16927TIP3 H1 7355 0.518 1.235 2.933 1.4342 -0.4769 0.5609 16927TIP3 H2 7356 0.471 1.293 2.801 -0.7271 -1.4538 0.8524 16928TIP3 OH2 7357 2.726 3.148 11.592 0.4196 0.5647 -0.2730 16928TIP3 H1 7358 2.774 3.224 11.625 1.3819 0.1289 -0.6031 16928TIP3 H2 7359 2.645 3.147 11.642 1.1592 0.8050 0.9920 16929TIP3 OH2 7360 1.903 7.530 4.902 -0.2857 -0.2735 -0.3039 16929TIP3 H1 7361 1.888 7.444 4.942 -0.0877 -0.7442 -1.2121 16929TIP3 H2 7362 1.839 7.535 4.831 -0.2639 0.3138 -0.2873 16930TIP3 OH2 7363 7.054 0.959 11.674 -0.4099 0.7203 -0.1826 16930TIP3 H1 7364 7.038 0.941 11.766 -2.8439 -0.3126 -0.7349 16930TIP3 H2 7365 7.050 1.055 11.668 2.8089 1.0633 1.1818 16931TIP3 OH2 7366 5.996 1.129 3.188 -0.1147 -0.3020 0.5499 16931TIP3 H1 7367 5.951 1.046 3.172 -0.4652 0.2325 -1.6306 16931TIP3 H2 7368 6.031 1.154 3.102 2.6774 0.3084 1.7337 16932TIP3 OH2 7369 6.214 4.962 1.233 0.1354 0.0398 -0.1838 16932TIP3 H1 7370 6.120 4.944 1.231 0.1940 -0.6073 1.5017 16932TIP3 H2 7371 6.255 4.876 1.222 0.4781 -0.0758 1.6674 16933TIP3 OH2 7372 3.660 9.522 4.403 -0.7697 -0.1269 0.6681 16933TIP3 H1 7373 3.700 9.597 4.447 0.2728 -0.4127 0.2305 16933TIP3 H2 7374 3.569 9.548 4.391 -0.4148 1.0983 0.4652 16934TIP3 OH2 7375 2.824 7.856 9.337 0.3557 -0.2230 -0.1748 16934TIP3 H1 7376 2.763 7.921 9.373 -0.4965 -0.2745 -1.4896 16934TIP3 H2 7377 2.775 7.774 9.339 1.7170 -1.0808 2.2806 16935TIP3 OH2 7378 10.482 7.564 11.865 0.4107 0.3553 0.1812 16935TIP3 H1 7379 10.458 7.499 11.932 -1.0990 0.7432 0.0561 16935TIP3 H2 7380 10.566 7.533 11.831 0.5295 -0.6142 1.2848 16936TIP3 OH2 7381 11.763 1.973 10.700 0.3337 -0.4895 0.3752 16936TIP3 H1 7382 11.781 1.979 10.606 -0.3313 -2.3675 0.0946 16936TIP3 H2 7383 11.781 2.061 10.733 -1.3596 0.8060 -1.8367 16937TIP3 OH2 7384 3.650 6.688 12.931 0.2965 0.2416 -0.0263 16937TIP3 H1 7385 3.695 6.732 13.003 0.1368 2.5395 -1.2467 16937TIP3 H2 7386 3.698 6.715 12.852 -0.7909 -0.5096 -0.9877 16938TIP3 OH2 7387 2.923 9.813 11.144 0.5321 0.1197 0.1388 16938TIP3 H1 7388 3.000 9.784 11.094 0.1980 -1.0837 0.2981 16938TIP3 H2 7389 2.925 9.761 11.224 0.3969 1.1898 0.8567 16939TIP3 OH2 7390 11.734 5.621 12.543 -0.3439 -0.1392 0.0199 16939TIP3 H1 7391 11.683 5.674 12.605 0.7018 -0.5419 1.2690 16939TIP3 H2 7392 11.725 5.532 12.576 1.0310 -0.2352 0.1772 16940TIP3 OH2 7393 3.075 10.508 9.808 -0.0833 0.3652 -0.2102 16940TIP3 H1 7394 3.119 10.589 9.782 0.6899 -0.3956 -1.3582 16940TIP3 H2 7395 3.143 10.457 9.853 -0.8217 0.7321 1.3863 16941TIP3 OH2 7396 8.383 0.427 3.946 -0.1534 0.1280 -0.1319 16941TIP3 H1 7397 8.338 0.360 3.894 1.6580 -0.6500 -0.7669 16941TIP3 H2 7398 8.315 0.492 3.965 -1.2504 -0.3909 -2.0550 16942TIP3 OH2 7399 11.642 6.068 4.476 0.4111 0.1938 -0.3225 16942TIP3 H1 7400 11.637 5.974 4.490 1.4695 -0.6107 -4.1453 16942TIP3 H2 7401 11.729 6.092 4.508 -0.5249 0.4030 2.3909 16943TIP3 OH2 7402 1.140 10.559 2.799 -0.1937 -0.3140 0.2644 16943TIP3 H1 7403 1.107 10.564 2.709 1.1169 -1.5337 -0.3271 16943TIP3 H2 7404 1.151 10.651 2.825 -1.3102 0.0703 -0.5300 16944TIP3 OH2 7405 2.489 8.511 10.841 -0.2747 0.1624 0.5863 16944TIP3 H1 7406 2.522 8.421 10.839 -2.4412 -0.6897 0.3365 16944TIP3 H2 7407 2.535 8.555 10.769 -0.7027 -1.3707 -0.6888 16945TIP3 OH2 7408 11.404 3.021 13.142 -0.1619 1.0733 0.3539 16945TIP3 H1 7409 11.437 3.098 13.188 1.1469 0.3527 0.6649 16945TIP3 H2 7410 11.435 3.032 13.052 0.5153 0.6328 0.5316 16946TIP3 OH2 7411 5.392 9.144 3.304 0.0312 -0.8965 0.6263 16946TIP3 H1 7412 5.303 9.177 3.289 0.4022 0.1637 0.7269 16946TIP3 H2 7413 5.380 9.070 3.364 -0.9209 -1.7430 -0.5385 16947TIP3 OH2 7414 0.605 4.623 12.283 0.2700 -0.2168 0.5829 16947TIP3 H1 7415 0.572 4.536 12.263 1.0833 -0.2659 -0.6256 16947TIP3 H2 7416 0.690 4.608 12.326 0.3979 -0.0150 0.4010 16948TIP3 OH2 7417 11.018 6.195 9.279 -0.6376 0.1524 0.0190 16948TIP3 H1 7418 10.986 6.171 9.192 -0.2637 -0.2964 -0.0009 16948TIP3 H2 7419 10.954 6.158 9.339 0.9014 -2.7154 0.0949 16949TIP3 OH2 7420 0.457 2.003 4.152 -0.2859 0.2762 0.2370 16949TIP3 H1 7421 0.457 1.980 4.245 -1.6242 -0.3548 0.1073 16949TIP3 H2 7422 0.374 1.967 4.119 -0.2884 1.3561 -0.9870 16950TIP3 OH2 7423 6.690 7.042 3.582 -0.2202 0.5139 -0.6566 16950TIP3 H1 7424 6.762 6.980 3.567 -0.6482 0.3987 -2.3898 16950TIP3 H2 7425 6.721 7.099 3.652 0.3595 -1.3877 0.7199 16951TIP3 OH2 7426 6.368 2.248 5.314 -0.5158 -0.0788 -0.2303 16951TIP3 H1 7427 6.448 2.197 5.306 0.6923 1.6764 -0.0209 16951TIP3 H2 7428 6.334 2.227 5.400 1.2764 1.1970 0.8519 16952TIP3 OH2 7429 3.165 7.556 12.828 0.2811 -0.2649 0.3436 16952TIP3 H1 7430 3.170 7.505 12.909 -0.8116 -0.7416 0.1306 16952TIP3 H2 7431 3.256 7.564 12.799 0.5160 -1.7662 0.5822 16953TIP3 OH2 7432 10.217 5.874 0.325 -0.7983 0.5237 -0.8335 16953TIP3 H1 7433 10.271 5.835 0.393 -1.9212 -0.1699 -0.3127 16953TIP3 H2 7434 10.204 5.803 0.261 0.1700 1.1399 -1.7496 16954TIP3 OH2 7435 11.539 5.886 3.700 -0.2333 -1.0305 0.3473 16954TIP3 H1 7436 11.609 5.945 3.726 -1.5473 0.6158 0.3633 16954TIP3 H2 7437 11.577 5.799 3.705 2.1457 -0.1353 -0.7735 16955TIP3 OH2 7438 1.382 0.407 12.269 -0.6061 -0.1351 0.4475 16955TIP3 H1 7439 1.404 0.499 12.280 -0.9464 -0.0201 0.1872 16955TIP3 H2 7440 1.445 0.360 12.324 1.1018 0.0876 -1.1989 16956TIP3 OH2 7441 8.964 0.452 0.520 0.4516 -0.2689 0.3062 16956TIP3 H1 7442 9.055 0.480 0.514 0.1151 1.1104 1.2029 16956TIP3 H2 7443 8.916 0.517 0.468 -0.0016 -1.1726 -0.4326 16957TIP3 OH2 7444 4.023 1.084 2.846 0.3211 -0.0224 0.6445 16957TIP3 H1 7445 3.941 1.041 2.872 -0.5875 0.0833 -1.8361 16957TIP3 H2 7446 4.091 1.022 2.873 -0.6320 -0.7323 1.5331 16958TIP3 OH2 7447 7.373 0.792 10.499 0.2082 0.2105 -0.0239 16958TIP3 H1 7448 7.330 0.834 10.424 -1.4121 0.5422 1.0337 16958TIP3 H2 7449 7.361 0.698 10.485 -0.7119 0.2927 0.1423 16959TIP3 OH2 7450 10.709 6.653 8.502 0.4143 -0.0068 -0.2223 16959TIP3 H1 7451 10.776 6.696 8.556 1.1895 -2.3654 0.8372 16959TIP3 H2 7452 10.637 6.636 8.562 0.3686 -0.7075 -0.4704 16960TIP3 OH2 7453 0.620 0.448 0.379 0.1157 0.1505 -0.0203 16960TIP3 H1 7454 0.556 0.507 0.418 0.0448 -0.5769 0.9746 16960TIP3 H2 7455 0.705 0.481 0.408 0.1323 0.3423 -0.2791 16961TIP3 OH2 7456 1.510 4.579 11.638 -0.1918 -0.4208 0.2753 16961TIP3 H1 7457 1.575 4.544 11.578 0.0554 -0.7970 0.7514 16961TIP3 H2 7458 1.439 4.611 11.582 -0.4741 -1.7888 -0.1833 16962TIP3 OH2 7459 6.019 1.249 9.037 0.5753 0.0539 -0.0095 16962TIP3 H1 7460 6.097 1.303 9.030 0.7844 -0.1938 0.3547 16962TIP3 H2 7461 6.027 1.185 8.966 0.8832 -0.1931 0.2437 16963TIP3 OH2 7462 9.603 3.581 2.577 -0.3860 0.4909 -0.8755 16963TIP3 H1 7463 9.677 3.521 2.570 0.3096 1.1483 0.4450 16963TIP3 H2 7464 9.620 3.648 2.511 0.3274 0.7530 -0.4371 16964TIP3 OH2 7465 2.470 0.555 4.403 -0.4655 0.0173 -0.7941 16964TIP3 H1 7466 2.509 0.624 4.351 1.6447 0.3569 1.1061 16964TIP3 H2 7467 2.473 0.477 4.347 0.9657 0.5531 -1.4888 16965TIP3 OH2 7468 9.907 3.228 1.469 -0.0145 0.8669 0.3028 16965TIP3 H1 7469 9.890 3.240 1.375 -1.5064 -0.4046 0.3646 16965TIP3 H2 7470 9.821 3.236 1.510 0.2580 -0.7280 1.2997 16966TIP3 OH2 7471 8.222 11.310 12.607 -0.2364 -0.0722 0.4085 16966TIP3 H1 7472 8.293 11.284 12.667 -0.2409 0.4507 0.6438 16966TIP3 H2 7473 8.169 11.231 12.598 2.0623 -1.4765 -2.2380 16967TIP3 OH2 7474 8.871 6.485 0.863 0.1189 -0.0983 0.4532 16967TIP3 H1 7475 8.862 6.580 0.864 2.1727 0.2270 -2.0940 16967TIP3 H2 7476 8.954 6.469 0.819 0.4451 -3.0910 1.8894 16968TIP3 OH2 7477 1.153 2.959 12.391 -0.0334 -0.0069 -0.4771 16968TIP3 H1 7478 1.077 2.957 12.332 0.6698 0.8024 -1.4586 16968TIP3 H2 7479 1.137 3.033 12.448 1.3553 2.1335 -2.6586 16969TIP3 OH2 7480 3.825 0.569 11.775 -0.0217 -0.1114 -0.2581 16969TIP3 H1 7481 3.850 0.572 11.867 -1.0339 -1.2201 0.0764 16969TIP3 H2 7482 3.880 0.635 11.733 1.4134 -0.5266 0.9027 16970TIP3 OH2 7483 1.186 3.725 10.527 -0.0930 -0.3630 -0.1584 16970TIP3 H1 7484 1.253 3.680 10.474 -0.3286 -0.9036 0.0007 16970TIP3 H2 7485 1.114 3.662 10.533 -0.8929 0.4705 -0.8839 16971TIP3 OH2 7486 5.828 8.845 3.101 -0.6911 0.4631 0.3185 16971TIP3 H1 7487 5.767 8.918 3.117 -0.9696 0.6413 -1.3697 16971TIP3 H2 7488 5.913 8.887 3.089 -0.3603 0.2808 1.7608 16972TIP3 OH2 7489 8.502 9.534 0.787 0.1511 0.1876 0.1546 16972TIP3 H1 7490 8.450 9.519 0.709 0.7169 -0.2705 -0.1419 16972TIP3 H2 7491 8.439 9.528 0.859 -1.1052 3.9988 -0.3639 16973TIP3 OH2 7492 9.312 8.260 2.140 -0.3383 -0.2508 -0.1879 16973TIP3 H1 7493 9.354 8.324 2.083 -0.8416 -0.8638 -1.2738 16973TIP3 H2 7494 9.385 8.208 2.174 0.3252 2.2485 2.5353 16974TIP3 OH2 7495 3.537 10.447 1.397 0.1150 -0.0370 0.2909 16974TIP3 H1 7496 3.475 10.440 1.470 0.7881 0.6241 0.9298 16974TIP3 H2 7497 3.569 10.537 1.401 0.3664 -0.0756 -0.6588 16975TIP3 OH2 7498 9.963 8.430 0.503 -0.4009 -0.6615 0.2354 16975TIP3 H1 7499 9.930 8.512 0.466 2.1627 -0.3738 -1.7162 16975TIP3 H2 7500 9.955 8.442 0.598 -0.9732 1.4402 -0.0218 16976TIP3 OH2 7501 9.313 2.425 3.604 -0.1142 -0.2097 0.5974 16976TIP3 H1 7502 9.302 2.427 3.699 -0.3479 1.4468 0.5521 16976TIP3 H2 7503 9.274 2.506 3.573 0.6216 -0.3778 -0.8527 16977TIP3 OH2 7504 6.863 2.668 0.437 -0.5752 0.1602 -0.5690 16977TIP3 H1 7505 6.787 2.657 0.494 -0.1962 -1.4128 -0.3171 16977TIP3 H2 7506 6.936 2.687 0.496 -0.2513 -1.1211 -0.5266 16978TIP3 OH2 7507 8.990 1.750 1.999 0.2548 -0.1938 0.6833 16978TIP3 H1 7508 9.020 1.662 2.024 2.6567 0.8790 1.8818 16978TIP3 H2 7509 8.969 1.793 2.082 0.4814 0.8138 0.2321 16979TIP3 OH2 7510 5.643 3.517 3.187 0.2058 0.7089 -0.4543 16979TIP3 H1 7511 5.691 3.436 3.208 0.0985 -0.1333 -3.1169 16979TIP3 H2 7512 5.572 3.488 3.130 -0.8808 2.5186 -0.0933 16980TIP3 OH2 7513 10.403 0.097 10.254 -0.2297 -0.1344 0.3679 16980TIP3 H1 7514 10.424 0.186 10.225 -1.2183 -0.1367 -0.3636 16980TIP3 H2 7515 10.308 0.093 10.253 -0.1894 -1.2760 0.1944 16981TIP3 OH2 7516 0.095 7.288 9.943 0.3636 0.2078 -0.5596 16981TIP3 H1 7517 0.009 7.252 9.964 0.5443 0.5741 0.8930 16981TIP3 H2 7518 0.109 7.264 9.851 -2.1270 1.8024 -1.4733 16982TIP3 OH2 7519 0.654 11.496 0.418 -0.6183 -0.0048 0.2876 16982TIP3 H1 7520 0.593 11.475 0.489 -1.3055 2.5117 0.5310 16982TIP3 H2 7521 0.607 11.558 0.363 1.2297 0.9845 -0.2590 16983TIP3 OH2 7522 0.169 2.927 8.115 -0.0772 0.1488 -0.3665 16983TIP3 H1 7523 0.133 2.863 8.054 -0.7561 1.2489 -1.1510 16983TIP3 H2 7524 0.118 3.006 8.100 0.4818 0.7744 0.8606 16984TIP3 OH2 7525 1.805 0.916 2.292 0.4062 0.6840 0.4791 16984TIP3 H1 7526 1.857 0.910 2.372 -0.1613 0.5797 0.8428 16984TIP3 H2 7527 1.739 0.983 2.311 1.0659 1.6096 -0.3637 16985TIP3 OH2 7528 1.478 9.457 2.370 0.2476 0.5561 0.0274 16985TIP3 H1 7529 1.412 9.425 2.309 -0.2256 -0.9739 1.2582 16985TIP3 H2 7530 1.545 9.497 2.314 -0.4236 -0.2928 -1.4521 16986TIP3 OH2 7531 11.503 9.389 3.386 -0.1915 0.3230 -0.4276 16986TIP3 H1 7532 11.428 9.334 3.367 -0.4507 0.9387 -1.2630 16986TIP3 H2 7533 11.525 9.370 3.477 -1.0169 -0.2619 -0.3432 16987TIP3 OH2 7534 5.171 11.466 10.661 -0.5183 -0.2193 0.0897 16987TIP3 H1 7535 5.226 11.393 10.634 -0.0047 0.6127 -1.1790 16987TIP3 H2 7536 5.223 11.544 10.642 -0.1432 0.4930 3.3930 16988TIP3 OH2 7537 2.220 0.664 3.865 -0.1180 0.1154 0.8880 16988TIP3 H1 7538 2.179 0.578 3.876 0.1621 -0.1623 -0.1267 16988TIP3 H2 7539 2.148 0.721 3.836 0.1364 -0.3577 -0.8344 16989TIP3 OH2 7540 1.244 5.520 11.558 0.3568 0.2474 -0.4525 16989TIP3 H1 7541 1.311 5.567 11.508 -0.6728 2.1334 -0.1233 16989TIP3 H2 7542 1.224 5.443 11.503 1.6267 0.4806 -1.3035 16990TIP3 OH2 7543 7.404 8.419 10.508 -0.1337 0.7561 -0.2891 16990TIP3 H1 7544 7.461 8.467 10.568 -0.2055 2.1749 -1.2973 16990TIP3 H2 7545 7.318 8.460 10.519 -0.6291 -0.3652 0.1248 16991TIP3 OH2 7546 4.836 1.475 12.462 -0.0713 -0.0645 0.0700 16991TIP3 H1 7547 4.744 1.450 12.471 0.5784 -1.9812 2.2281 16991TIP3 H2 7548 4.836 1.570 12.468 -1.8839 -0.0471 0.2087 16992TIP3 OH2 7549 10.290 10.226 9.729 -0.7704 0.0939 -0.0159 16992TIP3 H1 7550 10.356 10.274 9.780 -0.2919 -0.8101 0.2262 16992TIP3 H2 7551 10.243 10.174 9.794 -0.5585 -0.6063 -0.4223 16993TIP3 OH2 7552 10.495 9.530 8.864 -0.6045 -0.0372 -0.2990 16993TIP3 H1 7553 10.528 9.453 8.910 -0.1093 0.9251 1.0215 16993TIP3 H2 7554 10.574 9.575 8.833 -0.7806 0.9072 0.5799 16994TIP3 OH2 7555 5.644 9.091 2.840 0.0585 0.7769 -0.5926 16994TIP3 H1 7556 5.729 9.050 2.825 -0.4903 -0.3968 -0.6284 16994TIP3 H2 7557 5.584 9.043 2.783 -0.9545 0.3526 0.7787 16995TIP3 OH2 7558 7.340 7.576 11.829 0.4209 -0.0475 0.4779 16995TIP3 H1 7559 7.324 7.595 11.736 0.3452 -0.2100 0.4581 16995TIP3 H2 7560 7.367 7.484 11.830 0.7628 0.0514 0.5762 16996TIP3 OH2 7561 3.341 7.551 9.421 0.0041 -0.6140 0.1833 16996TIP3 H1 7562 3.394 7.562 9.499 -1.2272 0.5670 0.9030 16996TIP3 H2 7563 3.376 7.615 9.359 -0.1852 -0.2493 0.4468 16997TIP3 OH2 7564 1.964 6.384 12.073 0.3040 -0.7428 -0.6575 16997TIP3 H1 7565 1.941 6.374 12.166 -3.2758 2.4236 -0.9652 16997TIP3 H2 7566 1.894 6.338 12.026 1.2477 -1.0486 -1.8049 16998TIP3 OH2 7567 6.075 10.140 13.059 0.1146 0.0899 -0.2769 16998TIP3 H1 7568 6.068 10.044 13.056 -0.4347 0.0101 1.8799 16998TIP3 H2 7569 5.997 10.171 13.015 0.7058 -0.4085 -1.7514 16999TIP3 OH2 7570 3.981 2.796 1.270 0.2960 -0.0135 -0.2656 16999TIP3 H1 7571 4.022 2.793 1.183 0.4057 -2.4179 -0.1832 16999TIP3 H2 7572 3.888 2.788 1.252 0.1601 1.1787 -0.2077 17000TIP3 OH2 7573 8.911 8.144 2.656 0.5345 0.1502 0.0879 17000TIP3 H1 7574 8.919 8.176 2.566 0.6019 1.2479 0.4767 17000TIP3 H2 7575 8.893 8.050 2.646 0.1435 0.3312 -1.0797 17001TIP3 OH2 7576 9.707 6.069 0.024 0.1834 0.0042 0.0316 17001TIP3 H1 7577 9.740 6.130 -0.043 -0.1230 0.8548 0.6288 17001TIP3 H2 7578 9.693 6.124 0.101 -1.2906 -0.5927 0.2260 17002TIP3 OH2 7579 0.248 3.223 2.994 0.0679 -0.3373 0.6209 17002TIP3 H1 7580 0.193 3.246 3.068 -1.1834 -1.6563 0.1455 17002TIP3 H2 7581 0.294 3.143 3.021 -1.7741 -1.9055 -0.5998 17003TIP3 OH2 7582 6.125 7.031 1.108 -0.2558 -0.6366 -0.4823 17003TIP3 H1 7583 6.170 6.963 1.158 -1.8788 -1.3052 0.1630 17003TIP3 H2 7584 6.060 7.066 1.169 -1.1151 -0.2494 -1.5835 17004TIP3 OH2 7585 2.365 6.360 4.852 0.1576 0.4084 -0.1851 17004TIP3 H1 7586 2.451 6.319 4.861 0.8582 1.8978 0.2400 17004TIP3 H2 7587 2.382 6.454 4.860 -1.4326 0.7812 -0.7201 17005TIP3 OH2 7588 3.990 7.378 8.742 0.1332 -0.6456 0.2208 17005TIP3 H1 7589 4.070 7.341 8.704 -0.2631 -1.0474 -0.2383 17005TIP3 H2 7590 4.008 7.472 8.751 0.7999 -0.7955 0.4955 17006TIP3 OH2 7591 0.677 10.656 9.414 -0.2506 -0.1971 0.5241 17006TIP3 H1 7592 0.606 10.698 9.464 -0.4343 -0.1272 0.2066 17006TIP3 H2 7593 0.637 10.576 9.380 -0.1216 -0.2481 0.4940 17007TIP3 OH2 7594 4.938 2.054 9.765 -0.1427 -0.1075 -0.0667 17007TIP3 H1 7595 4.953 1.984 9.702 0.1838 -0.3064 0.2325 17007TIP3 H2 7596 4.894 2.122 9.715 0.6349 -0.0296 -0.6388 17008TIP3 OH2 7597 3.839 7.111 13.150 -0.0198 -0.3591 -0.5302 17008TIP3 H1 7598 3.922 7.065 13.165 -0.8744 -2.1444 -1.0182 17008TIP3 H2 7599 3.800 7.119 13.238 -0.0275 -0.9102 -0.4808 17009TIP3 OH2 7600 1.817 3.539 12.018 -0.8210 -0.1234 -0.0805 17009TIP3 H1 7601 1.731 3.579 12.010 -0.1216 1.3651 -0.6014 17009TIP3 H2 7602 1.878 3.613 12.023 0.3785 -1.1235 0.9907 17010TIP3 OH2 7603 8.718 1.256 2.485 0.2438 -0.2421 0.3788 17010TIP3 H1 7604 8.689 1.340 2.447 0.5897 -1.0787 -1.8845 17010TIP3 H2 7605 8.753 1.280 2.570 -1.1486 1.6935 0.4893 17011TIP3 OH2 7606 0.248 7.727 0.352 0.1137 0.2560 0.4970 17011TIP3 H1 7607 0.307 7.719 0.427 -0.5816 -0.0900 1.0285 17011TIP3 H2 7608 0.294 7.782 0.289 1.0596 -0.1423 0.8358 17012TIP3 OH2 7609 5.277 0.166 0.150 -0.4988 0.6928 -0.2774 17012TIP3 H1 7610 5.280 0.262 0.155 3.0960 0.8221 -1.6459 17012TIP3 H2 7611 5.241 0.147 0.064 0.8633 0.9734 -0.9425 17013TIP3 OH2 7612 3.892 8.001 3.183 0.1211 0.5574 -0.0942 17013TIP3 H1 7613 3.922 7.968 3.099 -1.6665 -1.7678 0.0865 17013TIP3 H2 7614 3.810 8.047 3.163 -1.3824 -1.6950 0.4964 17014TIP3 OH2 7615 4.515 0.386 12.625 0.6347 -0.6547 -0.0046 17014TIP3 H1 7616 4.542 0.459 12.568 3.8796 0.4566 2.6037 17014TIP3 H2 7617 4.456 0.426 12.688 2.2788 -0.1673 1.3199 17015TIP3 OH2 7618 11.655 7.004 7.729 0.2473 0.3754 0.5067 17015TIP3 H1 7619 11.746 7.032 7.743 0.1015 0.8074 0.5881 17015TIP3 H2 7620 11.652 6.915 7.767 0.7122 0.2377 0.2251 17016TIP3 OH2 7621 9.159 5.727 2.718 0.2956 0.2732 0.0120 17016TIP3 H1 7622 9.235 5.739 2.661 -0.6289 2.1026 -0.9233 17016TIP3 H2 7623 9.086 5.716 2.658 -0.6657 1.9735 0.8093 17017TIP3 OH2 7624 2.920 8.913 8.572 -0.3251 -0.3561 0.0345 17017TIP3 H1 7625 2.999 8.884 8.527 -1.4314 -0.9935 -1.5855 17017TIP3 H2 7626 2.943 8.998 8.608 1.4648 -1.0645 0.6573 17018TIP3 OH2 7627 10.425 7.147 12.409 -0.7244 -0.8538 -0.4928 17018TIP3 H1 7628 10.517 7.122 12.395 -1.0549 -1.6646 -1.3505 17018TIP3 H2 7629 10.418 7.235 12.372 0.6035 0.9676 3.0829 17019TIP3 OH2 7630 10.449 11.573 12.006 -0.7055 -0.2043 0.4248 17019TIP3 H1 7631 10.379 11.521 12.046 -1.5283 2.3090 2.6012 17019TIP3 H2 7632 10.406 11.621 11.935 -1.7792 2.3834 2.6050 17020TIP3 OH2 7633 8.708 7.391 0.815 0.7016 0.0642 -0.1873 17020TIP3 H1 7634 8.656 7.399 0.896 0.8827 -0.3693 -0.0214 17020TIP3 H2 7635 8.669 7.317 0.769 2.4901 -1.7205 0.9730 17021TIP3 OH2 7636 11.576 5.342 9.335 0.2638 0.4140 -0.6118 17021TIP3 H1 7637 11.593 5.436 9.325 0.6994 0.4716 0.5058 17021TIP3 H2 7638 11.642 5.312 9.399 -0.7338 -0.3681 0.0841 17022TIP3 OH2 7639 0.994 10.707 4.719 0.4065 0.5043 0.3767 17022TIP3 H1 7640 0.926 10.683 4.656 -0.3312 0.2407 1.2536 17022TIP3 H2 7641 1.056 10.759 4.668 0.4700 -0.7295 -0.8502 17023TIP3 OH2 7642 9.241 3.723 2.526 -0.2436 0.1892 0.1436 17023TIP3 H1 7643 9.276 3.759 2.607 -0.3890 0.5704 0.0395 17023TIP3 H2 7644 9.184 3.792 2.492 -2.4738 -1.0263 1.1791 17024TIP3 OH2 7645 0.747 1.380 8.653 0.0568 -0.0074 0.2320 17024TIP3 H1 7646 0.767 1.363 8.561 -0.0626 0.0271 0.1996 17024TIP3 H2 7647 0.665 1.428 8.651 0.2346 0.3075 0.3389 17025TIP3 OH2 7648 3.917 7.253 0.313 0.1036 0.2707 0.3559 17025TIP3 H1 7649 3.995 7.259 0.258 -1.1843 0.8094 -1.4970 17025TIP3 H2 7650 3.933 7.317 0.383 1.4807 0.0793 0.2524 17026TIP3 OH2 7651 1.785 0.840 11.062 0.7659 0.1979 -0.4105 17026TIP3 H1 7652 1.802 0.754 11.102 1.2776 0.4303 -0.1132 17026TIP3 H2 7653 1.869 0.867 11.026 0.7148 0.7603 -0.1335 17027TIP3 OH2 7654 4.124 10.194 10.636 0.1169 0.2219 -0.2541 17027TIP3 H1 7655 4.207 10.233 10.609 -1.2885 2.1532 -2.1997 17027TIP3 H2 7656 4.083 10.261 10.691 0.7843 -1.7020 2.8308 17028TIP3 OH2 7657 9.623 2.434 1.310 -0.1549 -0.5302 0.2361 17028TIP3 H1 7658 9.621 2.436 1.406 -1.5135 -1.4247 0.2410 17028TIP3 H2 7659 9.667 2.516 1.286 -3.2709 1.7156 1.5343 17029TIP3 OH2 7660 7.886 11.478 11.932 0.0371 -0.4792 -0.5699 17029TIP3 H1 7661 7.890 11.573 11.946 -0.7123 -0.3556 -1.1021 17029TIP3 H2 7662 7.977 11.450 11.928 0.3309 -0.2142 2.3421 17030TIP3 OH2 7663 0.911 11.257 0.580 0.2169 -0.6377 -0.1711 17030TIP3 H1 7664 1.005 11.257 0.561 -0.0722 0.7233 -1.8651 17030TIP3 H2 7665 0.876 11.184 0.529 0.1667 -0.2479 -0.7008 17031TIP3 OH2 7666 3.494 10.000 10.740 -0.3170 -0.0250 -0.6277 17031TIP3 H1 7667 3.501 9.925 10.681 0.6626 -1.3944 1.1548 17031TIP3 H2 7668 3.582 10.013 10.774 -0.1404 2.8076 -1.8241 17032TIP3 OH2 7669 10.195 1.759 10.398 0.5821 -0.0349 0.1047 17032TIP3 H1 7670 10.176 1.838 10.449 2.2700 0.8332 -0.5471 17032TIP3 H2 7671 10.286 1.738 10.418 0.8547 -0.4905 -1.4597 17033TIP3 OH2 7672 8.820 6.501 11.238 -0.1063 -0.2277 0.2888 17033TIP3 H1 7673 8.903 6.529 11.199 -0.8165 1.9824 0.2039 17033TIP3 H2 7674 8.839 6.497 11.332 0.6851 -2.0896 0.0798 17034TIP3 OH2 7675 1.928 4.595 10.663 0.4806 -0.4957 -0.1038 17034TIP3 H1 7676 2.009 4.610 10.712 0.1029 1.1772 0.0695 17034TIP3 H2 7677 1.862 4.582 10.730 0.4401 -1.0109 -0.2361 17035TIP3 OH2 7678 4.561 3.472 3.789 -0.1326 0.3997 -0.1206 17035TIP3 H1 7679 4.547 3.543 3.852 -0.0339 -0.8868 1.4082 17035TIP3 H2 7680 4.548 3.513 3.704 1.9979 2.7892 0.5786 17036TIP3 OH2 7681 0.404 3.442 1.948 0.1917 0.0681 0.0340 17036TIP3 H1 7682 0.336 3.389 1.905 -0.5068 1.0268 -0.0851 17036TIP3 H2 7683 0.379 3.443 2.040 0.5963 -0.3657 0.1557 17037TIP3 OH2 7684 3.803 5.329 12.331 0.2108 -0.0577 -0.0924 17037TIP3 H1 7685 3.859 5.308 12.405 0.2511 -2.2763 -0.6678 17037TIP3 H2 7686 3.863 5.338 12.257 -0.0432 -1.4010 -0.5021 17038TIP3 OH2 7687 5.336 7.672 4.383 0.0885 -0.0917 -0.6094 17038TIP3 H1 7688 5.303 7.762 4.373 -1.0715 -0.6381 -1.9997 17038TIP3 H2 7689 5.257 7.619 4.394 0.7379 -1.0238 -0.3272 17039TIP3 OH2 7690 9.669 4.319 7.862 -0.2123 -0.3071 0.2639 17039TIP3 H1 7691 9.728 4.322 7.787 -0.4929 1.5750 0.0593 17039TIP3 H2 7692 9.608 4.248 7.843 -0.8199 0.6735 -1.7375 17040TIP3 OH2 7693 0.802 6.633 4.556 -0.3885 0.0701 -0.3230 17040TIP3 H1 7694 0.797 6.538 4.553 1.4746 -0.0297 -1.2182 17040TIP3 H2 7695 0.767 6.656 4.643 -1.2920 -1.3599 -0.2770 17041TIP3 OH2 7696 10.112 4.720 3.631 -0.2911 0.5709 0.4035 17041TIP3 H1 7697 10.096 4.791 3.568 0.2558 1.8069 1.6066 17041TIP3 H2 7698 10.028 4.674 3.637 0.2488 -1.2642 -3.1316 17042TIP3 OH2 7699 8.509 1.537 0.356 -0.4136 0.1144 0.3877 17042TIP3 H1 7700 8.523 1.497 0.441 -0.8804 -1.2998 -0.1679 17042TIP3 H2 7701 8.573 1.608 0.351 2.6565 -2.4483 0.2233 17043TIP3 OH2 7702 0.089 8.400 4.564 0.0067 -0.2325 0.4376 17043TIP3 H1 7703 0.071 8.489 4.596 0.4762 0.5450 -1.3146 17043TIP3 H2 7704 0.046 8.343 4.627 -1.3724 1.2801 0.9408 17044TIP3 OH2 7705 2.325 8.027 8.577 0.0358 0.1299 0.0841 17044TIP3 H1 7706 2.306 8.075 8.496 -0.7959 0.5445 0.5185 17044TIP3 H2 7707 2.259 8.057 8.639 1.2620 0.5666 1.2276 17045TIP3 OH2 7708 7.242 8.992 3.655 -0.0264 0.2109 -0.2908 17045TIP3 H1 7709 7.313 8.959 3.600 0.0618 -0.5611 0.2554 17045TIP3 H2 7710 7.204 8.913 3.693 -2.0394 0.4921 -1.5762 17046TIP3 OH2 7711 0.800 11.028 9.352 -0.2381 0.5836 -0.3191 17046TIP3 H1 7712 0.803 10.940 9.316 -1.7310 0.7265 -0.8457 17046TIP3 H2 7713 0.777 11.083 9.277 0.1293 1.3594 0.1244 17047TIP3 OH2 7714 0.280 5.742 2.553 -0.6860 0.2443 -0.2685 17047TIP3 H1 7715 0.364 5.771 2.517 -0.4448 0.3994 0.4122 17047TIP3 H2 7716 0.224 5.820 2.548 -0.2941 0.6117 0.7716 17048TIP3 OH2 7717 8.243 4.951 4.872 0.4022 -0.2724 -0.0887 17048TIP3 H1 7718 8.191 4.949 4.791 0.8227 0.3363 -0.3875 17048TIP3 H2 7719 8.207 4.881 4.926 -0.1298 -0.4464 -0.6578 17049TIP3 OH2 7720 9.778 5.738 10.621 -0.0824 -0.0117 0.6725 17049TIP3 H1 7721 9.726 5.675 10.572 -0.4854 -0.0628 1.1618 17049TIP3 H2 7722 9.829 5.784 10.554 -1.1073 0.3656 0.1326 17050TIP3 OH2 7723 11.113 4.451 1.368 -0.0865 0.2050 -0.2263 17050TIP3 H1 7724 11.189 4.392 1.364 0.9545 1.2749 1.9373 17050TIP3 H2 7725 11.037 4.394 1.356 0.9182 -1.4180 0.7953 17051TIP3 OH2 7726 4.764 2.074 2.719 0.3442 0.5659 -0.4120 17051TIP3 H1 7727 4.766 2.134 2.645 0.7796 0.2823 -0.6280 17051TIP3 H2 7728 4.829 2.109 2.780 0.2869 0.5596 -0.3473 17052TIP3 OH2 7729 5.879 10.619 12.431 0.4424 -0.0579 -0.3022 17052TIP3 H1 7730 5.825 10.632 12.353 -0.5960 -2.2874 -0.0352 17052TIP3 H2 7731 5.847 10.538 12.469 0.1164 1.5068 3.1320 17053TIP3 OH2 7732 10.876 10.559 12.373 0.1195 0.5404 -0.2718 17053TIP3 H1 7733 10.884 10.635 12.316 -0.1206 0.0192 -1.0185 17053TIP3 H2 7734 10.782 10.552 12.391 0.1259 0.3317 -0.3216 17054TIP3 OH2 7735 9.415 2.804 12.611 -0.3495 0.2576 -0.1228 17054TIP3 H1 7736 9.411 2.797 12.706 -0.0207 0.9334 -0.0570 17054TIP3 H2 7737 9.479 2.738 12.585 -0.2546 0.2403 0.1465 17055TIP3 OH2 7738 5.156 6.942 11.681 -0.3501 0.3406 -0.0796 17055TIP3 H1 7739 5.247 6.948 11.650 0.1774 1.2015 1.4887 17055TIP3 H2 7740 5.133 6.850 11.670 0.5149 0.2129 -1.0282 17056TIP3 OH2 7741 3.689 8.881 0.027 -0.3113 -0.6279 0.4776 17056TIP3 H1 7742 3.623 8.928 0.078 0.1148 0.7022 -0.1488 17056TIP3 H2 7743 3.649 8.869 -0.060 -0.7839 -2.3124 0.8847 17057TIP3 OH2 7744 8.245 11.586 8.832 -0.0869 -0.3263 0.9798 17057TIP3 H1 7745 8.318 11.584 8.771 -1.3539 -2.0801 -0.6151 17057TIP3 H2 7746 8.285 11.574 8.918 1.5769 -0.0738 0.2704 17058TIP3 OH2 7747 7.350 5.286 9.361 0.2795 0.0217 0.1427 17058TIP3 H1 7748 7.332 5.333 9.280 -1.0726 0.2581 0.5541 17058TIP3 H2 7749 7.269 5.239 9.380 1.0493 -1.1610 0.6179 17059TIP3 OH2 7750 4.679 3.857 12.857 -0.3583 0.1988 0.3873 17059TIP3 H1 7751 4.604 3.902 12.895 0.4961 0.7088 1.5108 17059TIP3 H2 7752 4.640 3.791 12.799 -1.7260 -0.8691 2.3879 17060TIP3 OH2 7753 4.551 6.155 11.924 -0.5750 -0.4762 -0.8743 17060TIP3 H1 7754 4.519 6.163 12.013 -4.2504 1.1151 -2.1167 17060TIP3 H2 7755 4.546 6.061 11.905 -0.5010 -0.7374 0.3585 17061TIP3 OH2 7756 7.847 2.049 4.192 0.2505 -0.1531 0.1262 17061TIP3 H1 7757 7.814 2.115 4.253 0.7188 -2.3130 2.8478 17061TIP3 H2 7758 7.888 2.101 4.122 1.2494 2.4812 2.4597 17062TIP3 OH2 7759 2.891 11.657 3.425 0.1791 -0.1324 -0.3445 17062TIP3 H1 7760 2.865 11.733 3.373 -1.8721 -1.4561 -1.3377 17062TIP3 H2 7761 2.833 11.659 3.501 2.3298 1.0737 1.4346 17063TIP3 OH2 7762 6.753 3.353 12.054 -0.0703 -0.4170 -0.3415 17063TIP3 H1 7763 6.834 3.360 12.003 0.3335 -1.2996 0.1561 17063TIP3 H2 7764 6.772 3.400 12.135 -0.1803 -0.3266 -0.3675 17064TIP3 OH2 7765 8.091 1.080 12.960 -0.3424 -0.3571 -0.0516 17064TIP3 H1 7766 8.065 1.121 13.043 -1.1633 0.6561 -0.7819 17064TIP3 H2 7767 8.045 0.996 12.960 -0.5028 -0.2734 0.4301 17065TIP3 OH2 7768 7.207 8.475 11.759 0.2292 0.3293 0.2493 17065TIP3 H1 7769 7.141 8.412 11.730 -0.6112 0.8289 1.0336 17065TIP3 H2 7770 7.278 8.422 11.793 -0.5850 -0.2003 1.1442 17066TIP3 OH2 7771 10.163 6.495 2.320 0.4778 0.4058 -0.3935 17066TIP3 H1 7772 10.177 6.411 2.277 0.9644 0.3951 -0.2307 17066TIP3 H2 7773 10.068 6.508 2.320 0.1077 -1.4857 2.0945 17067TIP3 OH2 7774 2.805 11.297 12.202 -0.2852 0.2607 0.3616 17067TIP3 H1 7775 2.790 11.229 12.268 -2.1416 0.8338 0.5744 17067TIP3 H2 7776 2.737 11.362 12.218 -0.4661 0.6652 -1.7887 17068TIP3 OH2 7777 10.440 9.540 1.909 -0.2244 -0.1548 -0.4403 17068TIP3 H1 7778 10.484 9.559 1.826 -1.5768 -0.2961 -1.2057 17068TIP3 H2 7779 10.481 9.600 1.972 0.4931 0.2737 -1.2940 17069TIP3 OH2 7780 9.573 1.046 10.364 0.6759 -0.6715 -0.5571 17069TIP3 H1 7781 9.595 1.019 10.454 0.9666 0.9557 -0.1121 17069TIP3 H2 7782 9.477 1.043 10.362 0.4407 2.2897 0.8811 17070TIP3 OH2 7783 3.953 7.867 9.001 0.6076 -0.1311 0.0394 17070TIP3 H1 7784 3.860 7.842 8.998 0.6140 -0.1179 -1.8377 17070TIP3 H2 7785 3.955 7.955 8.962 1.3686 -0.0088 0.3454 17071TIP3 OH2 7786 1.839 2.370 11.664 -0.0974 -0.4087 0.1240 17071TIP3 H1 7787 1.757 2.411 11.636 0.9524 0.7433 -1.3777 17071TIP3 H2 7788 1.865 2.421 11.741 -0.6670 -0.6456 0.4832 17072TIP3 OH2 7789 2.266 5.771 0.340 0.4151 -0.5693 -0.6231 17072TIP3 H1 7790 2.346 5.718 0.342 0.6856 -0.1697 -0.6764 17072TIP3 H2 7791 2.212 5.730 0.273 1.1166 -0.0799 -1.5119 17073TIP3 OH2 7792 10.610 11.585 9.945 -0.5714 0.2318 0.0823 17073TIP3 H1 7793 10.533 11.640 9.959 -1.9476 -1.2724 -1.1935 17073TIP3 H2 7794 10.576 11.507 9.900 1.6946 -0.4978 -0.4850 17074TIP3 OH2 7795 9.384 7.264 3.329 0.4915 0.6262 0.0026 17074TIP3 H1 7796 9.369 7.201 3.398 -0.0548 2.0271 1.2241 17074TIP3 H2 7797 9.470 7.301 3.348 1.1010 -0.1854 -1.0853 17075TIP3 OH2 7798 0.572 2.498 3.837 -0.0035 -0.0933 -0.2902 17075TIP3 H1 7799 0.581 2.551 3.758 -1.2874 -0.2834 -0.5867 17075TIP3 H2 7800 0.478 2.495 3.853 0.1540 -1.0695 0.5492 17076TIP3 OH2 7801 3.097 8.942 13.139 0.3182 -0.2112 -0.1438 17076TIP3 H1 7802 3.051 8.863 13.113 0.8293 0.0697 -2.0730 17076TIP3 H2 7803 3.028 9.007 13.153 -0.0123 -0.5211 -0.3246 17077TIP3 OH2 7804 0.812 3.158 1.209 0.5887 0.1157 0.2117 17077TIP3 H1 7805 0.773 3.111 1.135 -0.6197 2.5008 -0.7626 17077TIP3 H2 7806 0.906 3.141 1.201 0.2178 -2.0202 -0.1060 17078TIP3 OH2 7807 5.312 3.286 9.205 -0.4388 0.2425 -0.2602 17078TIP3 H1 7808 5.366 3.365 9.197 -1.1208 0.6415 -1.0144 17078TIP3 H2 7809 5.319 3.244 9.119 -1.3618 0.3242 -0.3847 17079TIP3 OH2 7810 4.768 5.940 9.323 -0.4891 -0.1182 -0.2268 17079TIP3 H1 7811 4.681 5.922 9.287 -0.7580 2.4835 -1.1126 17079TIP3 H2 7812 4.751 5.992 9.402 0.2322 -2.7431 1.7831 17080TIP3 OH2 7813 9.239 4.426 2.958 0.2122 -0.0484 -0.2160 17080TIP3 H1 7814 9.311 4.369 2.985 0.8083 0.7049 -0.1698 17080TIP3 H2 7815 9.282 4.501 2.917 -0.4475 1.1683 1.1924 17081TIP3 OH2 7816 2.299 1.961 1.957 0.2961 -0.1159 -0.7278 17081TIP3 H1 7817 2.267 1.895 1.896 -0.4658 -0.2095 -0.2501 17081TIP3 H2 7818 2.220 2.005 1.987 0.8185 1.1716 -1.2091 17082TIP3 OH2 7819 4.429 6.041 12.531 0.2820 0.7637 -0.0629 17082TIP3 H1 7820 4.492 6.020 12.462 0.5607 2.1386 -0.2585 17082TIP3 H2 7821 4.470 6.008 12.611 0.6263 0.4515 -0.3596 17083TIP3 OH2 7822 10.342 10.162 11.029 0.3718 -0.2598 0.5764 17083TIP3 H1 7823 10.328 10.225 11.100 -1.1512 -0.5532 0.5870 17083TIP3 H2 7824 10.254 10.149 10.992 1.1970 0.2758 -1.7052 17084TIP3 OH2 7825 6.854 10.964 2.065 -0.0941 0.3056 0.4349 17084TIP3 H1 7826 6.783 10.977 2.128 1.2917 0.4332 2.0519 17084TIP3 H2 7827 6.879 10.872 2.075 -3.0678 -1.2291 -3.5855 17085TIP3 OH2 7828 5.369 3.859 1.174 -0.7052 0.2368 0.1687 17085TIP3 H1 7829 5.352 3.785 1.116 3.5504 1.0039 -2.4686 17085TIP3 H2 7830 5.403 3.819 1.254 2.3134 -0.8844 -1.5075 17086TIP3 OH2 7831 10.066 2.184 2.957 0.5253 0.1382 0.2270 17086TIP3 H1 7832 10.053 2.253 3.022 2.1997 1.9549 -1.2828 17086TIP3 H2 7833 10.031 2.220 2.876 -0.4888 -1.6614 -0.1953 17087TIP3 OH2 7834 10.511 3.478 0.918 0.0594 0.0765 1.1486 17087TIP3 H1 7835 10.427 3.508 0.951 0.0026 0.2786 0.8258 17087TIP3 H2 7836 10.509 3.383 0.929 -0.9713 -0.1308 -0.5706 17088TIP3 OH2 7837 2.214 11.088 2.488 -0.3393 0.1327 0.1007 17088TIP3 H1 7838 2.264 11.166 2.513 -0.4228 -0.4722 2.4835 17088TIP3 H2 7839 2.151 11.077 2.560 -1.3198 -1.2988 -0.9309 17089TIP3 OH2 7840 10.663 4.945 1.933 -0.1970 0.6636 -0.0564 17089TIP3 H1 7841 10.741 5.000 1.942 -0.5575 1.2099 -0.2010 17089TIP3 H2 7842 10.612 4.962 2.013 0.5524 -0.8835 0.7936 17090TIP3 OH2 7843 7.488 0.903 0.023 -0.5526 0.1834 -0.3744 17090TIP3 H1 7844 7.444 0.987 0.006 -0.3169 0.9725 2.4805 17090TIP3 H2 7845 7.435 0.862 0.091 1.2560 -0.3669 0.7651 17091TIP3 OH2 7846 5.176 8.546 2.785 -0.2876 0.3823 -0.1330 17091TIP3 H1 7847 5.149 8.637 2.785 -2.9621 -0.3116 -0.6282 17091TIP3 H2 7848 5.214 8.531 2.872 -0.9852 1.6453 0.4028 17092TIP3 OH2 7849 6.284 2.237 1.646 0.5356 -0.4676 0.4701 17092TIP3 H1 7850 6.249 2.156 1.684 -2.6068 0.8070 0.6138 17092TIP3 H2 7851 6.328 2.280 1.719 1.0807 -1.4104 0.7173 17093TIP3 OH2 7852 0.617 6.236 12.625 0.2912 0.0901 -0.2134 17093TIP3 H1 7853 0.667 6.160 12.655 0.9300 1.2227 1.7547 17093TIP3 H2 7854 0.604 6.220 12.531 -1.1055 -3.2490 0.4019 17094TIP3 OH2 7855 4.989 0.842 0.408 -0.5592 0.3951 -0.2631 17094TIP3 H1 7856 5.050 0.840 0.482 -3.2704 2.4096 2.2648 17094TIP3 H2 7857 4.939 0.761 0.417 0.2463 -0.2007 -1.0069 17095TIP3 OH2 7858 3.169 6.172 10.510 -0.4761 -0.3514 0.0124 17095TIP3 H1 7859 3.087 6.124 10.520 -1.1789 0.6070 -0.9847 17095TIP3 H2 7860 3.147 6.247 10.454 1.2475 -0.5255 -0.9801 17096TIP3 OH2 7861 5.618 1.121 3.500 0.1015 0.0878 -0.0276 17096TIP3 H1 7862 5.666 1.192 3.458 -0.8675 0.8762 0.1635 17096TIP3 H2 7863 5.557 1.165 3.560 0.1369 -0.9404 0.7950 17097TIP3 OH2 7864 1.259 5.056 2.986 0.1116 -0.4000 0.5979 17097TIP3 H1 7865 1.189 4.994 2.962 1.7313 -1.7162 -1.0151 17097TIP3 H2 7866 1.255 5.124 2.918 0.3740 -0.4841 0.4947 17098TIP3 OH2 7867 7.308 6.228 0.977 -0.2959 -0.0247 0.0344 17098TIP3 H1 7868 7.366 6.281 1.032 0.8450 1.8824 -2.7543 17098TIP3 H2 7869 7.225 6.225 1.025 1.1079 -0.1138 2.6629 17099TIP3 OH2 7870 5.475 10.692 10.344 0.0077 0.3470 0.2058 17099TIP3 H1 7871 5.459 10.695 10.250 0.6114 3.1343 0.1175 17099TIP3 H2 7872 5.483 10.783 10.371 -0.0166 -0.3540 2.9715 17100TIP3 OH2 7873 7.530 4.995 11.916 0.3904 0.3812 0.3742 17100TIP3 H1 7874 7.531 5.042 11.833 0.4725 -0.6578 -0.2346 17100TIP3 H2 7875 7.515 4.904 11.891 -0.8374 0.2205 1.5837 17101TIP3 OH2 7876 4.126 1.098 9.740 0.0503 -0.3471 -0.5974 17101TIP3 H1 7877 4.208 1.067 9.701 -0.1311 -0.5108 -0.8476 17101TIP3 H2 7878 4.130 1.193 9.730 1.8433 0.0452 2.5495 17102TIP3 OH2 7879 6.355 6.360 4.208 0.1456 -0.2321 -0.4276 17102TIP3 H1 7880 6.354 6.291 4.141 0.5596 -0.9315 0.2777 17102TIP3 H2 7881 6.304 6.432 4.168 0.1930 -0.7157 -1.3975 17103TIP3 OH2 7882 10.336 10.425 1.732 -0.8665 -0.4313 0.8578 17103TIP3 H1 7883 10.331 10.513 1.695 -0.0955 -0.2651 1.1200 17103TIP3 H2 7884 10.361 10.438 1.823 0.2659 -0.9431 0.6458 17104TIP3 OH2 7885 5.925 1.800 9.132 0.1082 0.1430 -0.1421 17104TIP3 H1 7886 5.841 1.755 9.142 0.6384 -0.7012 0.6872 17104TIP3 H2 7887 5.932 1.820 9.039 -1.5918 1.3935 -0.0481 17105TIP3 OH2 7888 2.421 7.343 1.720 -1.0075 0.2644 -0.1645 17105TIP3 H1 7889 2.346 7.393 1.688 -0.7389 -0.4476 -1.9934 17105TIP3 H2 7890 2.383 7.264 1.759 -1.2878 0.7917 0.6718 17106TIP3 OH2 7891 5.118 1.649 1.684 0.1229 -0.2860 0.1206 17106TIP3 H1 7892 5.120 1.553 1.685 -2.1723 -0.4077 1.3147 17106TIP3 H2 7893 5.187 1.674 1.624 -0.5282 -2.7668 -1.8505 17107TIP3 OH2 7894 4.484 1.631 10.879 -0.3004 0.5945 0.4303 17107TIP3 H1 7895 4.507 1.721 10.901 -0.8694 1.4270 -2.0920 17107TIP3 H2 7896 4.448 1.636 10.791 -1.0942 -2.0120 0.5246 17108TIP3 OH2 7897 7.864 1.015 3.683 0.4026 0.3348 -0.4715 17108TIP3 H1 7898 7.933 0.953 3.664 -1.4162 -1.7803 -0.5974 17108TIP3 H2 7899 7.838 1.049 3.597 0.1311 -0.1981 -0.6037 17109TIP3 OH2 7900 5.743 0.168 10.055 0.1991 -0.3544 0.4907 17109TIP3 H1 7901 5.755 0.192 10.147 0.5525 0.5818 0.2040 17109TIP3 H2 7902 5.828 0.133 10.028 1.1020 2.2988 -0.3394 17110TIP3 OH2 7903 6.032 9.846 0.857 0.2893 -0.1287 -0.3501 17110TIP3 H1 7904 5.959 9.890 0.900 0.3581 -0.3466 -0.0048 17110TIP3 H2 7905 6.001 9.830 0.768 0.3348 0.7743 -0.5366 17111TIP3 OH2 7906 5.744 11.021 0.063 -0.5154 -0.2789 -0.1698 17111TIP3 H1 7907 5.781 11.102 0.097 1.2332 0.3954 -3.2652 17111TIP3 H2 7908 5.789 10.952 0.112 -0.6472 0.5583 1.1983 17112TIP3 OH2 7909 1.875 0.573 0.604 0.2557 0.1372 -0.4678 17112TIP3 H1 7910 1.966 0.545 0.603 0.9260 2.0719 -2.5098 17112TIP3 H2 7911 1.860 0.604 0.693 2.0317 0.9625 -0.4159 17113TIP3 OH2 7912 5.499 2.982 2.789 0.1897 -0.0360 0.3953 17113TIP3 H1 7913 5.477 2.915 2.724 0.1633 0.0419 0.3227 17113TIP3 H2 7914 5.595 2.986 2.789 0.1921 -0.1085 0.4353 17114TIP3 OH2 7915 8.787 9.760 12.339 -0.0067 -0.2049 -0.2767 17114TIP3 H1 7916 8.801 9.854 12.347 3.3105 -0.6451 0.8580 17114TIP3 H2 7917 8.723 9.739 12.407 -0.3385 1.1389 -0.1451 17115TIP3 OH2 7918 9.951 10.314 11.702 0.0234 0.0438 0.2592 17115TIP3 H1 7919 9.988 10.296 11.615 0.1574 0.6971 0.1759 17115TIP3 H2 7920 9.860 10.338 11.685 0.0581 0.2013 0.2913 17116TIP3 OH2 7921 2.278 4.460 0.873 -0.0787 -0.0465 -0.2001 17116TIP3 H1 7922 2.333 4.424 0.803 -1.1980 1.2171 -1.7840 17116TIP3 H2 7923 2.287 4.555 0.865 -0.4725 0.1381 1.2140 17117TIP3 OH2 7924 6.983 2.289 0.679 -0.1128 -0.1574 0.8545 17117TIP3 H1 7925 7.078 2.297 0.680 -0.2350 1.9351 0.4306 17117TIP3 H2 7926 6.951 2.380 0.675 -2.0471 -0.8109 -2.9023 17118TIP3 OH2 7927 8.757 3.652 12.673 -0.2294 -0.1916 -0.3907 17118TIP3 H1 7928 8.726 3.622 12.587 0.2771 1.3064 -1.1270 17118TIP3 H2 7929 8.769 3.746 12.663 3.9939 -0.4767 -0.0845 17119TIP3 OH2 7930 8.387 7.199 3.176 -0.2475 -0.0129 0.5020 17119TIP3 H1 7931 8.393 7.108 3.206 -0.6364 -0.1380 0.2164 17119TIP3 H2 7932 8.412 7.251 3.252 -1.7505 -0.3046 1.2328 17120TIP3 OH2 7933 11.055 5.435 1.282 -0.5212 -0.1531 -0.2994 17120TIP3 H1 7934 11.041 5.341 1.266 -0.9265 -0.7304 2.7935 17120TIP3 H2 7935 10.966 5.472 1.282 -0.5976 -0.2883 0.9351 17121TIP3 OH2 7936 8.489 11.576 2.203 -0.0983 0.4123 0.1063 17121TIP3 H1 7937 8.435 11.640 2.250 -2.9759 -0.4620 -1.7360 17121TIP3 H2 7938 8.504 11.615 2.117 1.7543 0.3457 0.3636 17122TIP3 OH2 7939 10.764 9.971 0.326 -0.5688 0.2810 0.1496 17122TIP3 H1 7940 10.852 9.951 0.360 0.1813 0.7782 -1.3843 17122TIP3 H2 7941 10.774 10.056 0.285 -1.2929 -0.4449 -1.6259 17123TIP3 OH2 7942 9.403 0.340 12.084 0.3080 0.7676 -0.0046 17123TIP3 H1 7943 9.473 0.315 12.023 -0.0922 -1.6731 0.4179 17123TIP3 H2 7944 9.444 0.338 12.170 -0.5368 -2.5306 0.4712 17124TIP3 OH2 7945 11.211 11.362 8.930 -0.6737 0.2049 -0.1230 17124TIP3 H1 7946 11.244 11.277 8.902 2.5720 0.6906 1.7603 17124TIP3 H2 7947 11.202 11.413 8.849 0.7415 -0.8414 -0.9749 17125TIP3 OH2 7948 11.780 0.152 12.552 0.0479 -0.3006 -0.1059 17125TIP3 H1 7949 11.841 0.142 12.626 -0.9327 -1.3978 0.5872 17125TIP3 H2 7950 11.781 0.246 12.533 0.9773 -0.1198 0.7304 17126TIP3 OH2 7951 3.582 8.255 4.708 0.0484 0.2102 0.0991 17126TIP3 H1 7952 3.495 8.276 4.677 -0.1656 0.1865 0.6658 17126TIP3 H2 7953 3.598 8.166 4.678 1.7439 1.6709 -4.0483 17127TIP3 OH2 7954 7.164 9.471 2.830 0.1199 0.4537 -0.0604 17127TIP3 H1 7955 7.114 9.526 2.771 -2.0729 2.0783 3.0171 17127TIP3 H2 7956 7.101 9.407 2.863 0.8305 0.4944 1.5198 17128TIP3 OH2 7957 10.840 5.295 12.880 0.0441 -0.1759 0.0821 17128TIP3 H1 7958 10.783 5.304 12.955 -0.2515 1.9522 -0.3344 17128TIP3 H2 7959 10.923 5.334 12.907 -0.0163 0.4764 -0.6269 17129TIP3 OH2 7960 9.046 8.903 12.682 0.2258 -0.9568 -0.3988 17129TIP3 H1 7961 9.135 8.884 12.713 0.1742 -0.4321 0.0881 17129TIP3 H2 7962 8.996 8.916 12.762 0.4885 2.3151 -0.6516 17130TIP3 OH2 7963 1.258 5.156 1.293 -0.0345 0.2912 0.4416 17130TIP3 H1 7964 1.281 5.079 1.242 -2.2554 0.0164 -0.2425 17130TIP3 H2 7965 1.251 5.227 1.228 -1.3368 0.2851 0.5440 17131TIP3 OH2 7966 4.007 9.461 4.964 0.1389 0.8041 0.2279 17131TIP3 H1 7967 3.965 9.519 4.901 -1.0818 1.0683 1.2470 17131TIP3 H2 7968 3.951 9.383 4.967 2.2358 -0.9075 -1.8004 17132TIP3 OH2 7969 4.126 8.344 3.472 -0.2436 -0.7529 -0.0587 17132TIP3 H1 7970 4.198 8.382 3.423 -0.2432 0.5737 0.9146 17132TIP3 H2 7971 4.147 8.361 3.564 -1.4215 -1.0238 0.2818 17133TIP3 OH2 7972 7.015 5.656 10.744 0.5822 -0.0404 -0.0712 17133TIP3 H1 7973 6.964 5.631 10.667 0.5865 0.0319 -0.0985 17133TIP3 H2 7974 7.062 5.577 10.769 -1.2380 -0.7572 1.2972 17134TIP3 OH2 7975 8.926 10.252 2.354 0.1478 -0.5840 -0.2288 17134TIP3 H1 7976 8.915 10.178 2.295 2.1603 -0.5250 -0.7589 17134TIP3 H2 7977 9.002 10.230 2.408 2.3822 1.9996 -2.0322 17135TIP3 OH2 7978 3.573 0.142 12.300 -0.2039 -0.2457 0.2602 17135TIP3 H1 7979 3.591 0.211 12.236 1.5774 -0.7635 0.1645 17135TIP3 H2 7980 3.659 0.115 12.332 -0.6147 -3.9401 -1.2939 17136TIP3 OH2 7981 3.941 11.048 3.015 0.2113 -0.4437 0.3278 17136TIP3 H1 7982 3.944 10.956 2.986 -1.1131 -0.2215 -0.6331 17136TIP3 H2 7983 3.941 11.043 3.110 -2.0198 -1.5983 0.3339 17137TIP3 OH2 7984 6.120 5.383 13.085 1.3541 0.3416 -0.0609 17137TIP3 H1 7985 6.137 5.294 13.053 -0.3784 -0.6195 1.5077 17137TIP3 H2 7986 6.166 5.387 13.169 1.1835 0.8223 0.0111 17138TIP3 OH2 7987 2.588 4.144 0.851 -0.4420 0.1240 0.6863 17138TIP3 H1 7988 2.502 4.119 0.819 0.1548 0.1169 -1.0583 17138TIP3 H2 7989 2.633 4.062 0.867 0.5104 -0.0535 -2.2019 17139TIP3 OH2 7990 0.925 7.279 1.940 -0.1178 0.4872 -0.4915 17139TIP3 H1 7991 0.875 7.199 1.958 -1.7553 1.5932 0.0347 17139TIP3 H2 7992 0.975 7.258 1.861 -0.7442 -0.9546 -0.5376 17140TIP3 OH2 7993 2.097 6.455 10.116 -0.2591 0.1090 -0.1676 17140TIP3 H1 7994 2.161 6.385 10.110 -1.4544 -1.0122 -0.3926 17140TIP3 H2 7995 2.014 6.414 10.088 -1.3840 1.0468 1.6116 17141TIP3 OH2 7996 6.143 7.561 1.258 0.1490 0.7009 0.3270 17141TIP3 H1 7997 6.124 7.650 1.290 -0.6344 1.4769 -2.1066 17141TIP3 H2 7998 6.228 7.540 1.297 0.0040 2.1863 1.5642 17142TIP3 OH2 7999 2.020 5.976 8.516 -0.0071 -0.3061 0.1454 17142TIP3 H1 8000 1.974 5.895 8.493 0.4714 -0.6837 0.4847 17142TIP3 H2 8001 2.103 5.946 8.554 -0.7824 0.2410 2.4407 17143TIP3 OH2 8002 5.574 5.928 1.020 -0.6007 -0.1860 -0.1214 17143TIP3 H1 8003 5.528 5.890 0.945 1.3520 -2.4606 -0.2897 17143TIP3 H2 8004 5.599 6.016 0.992 -0.9400 -0.5604 -1.6836 17144TIP3 OH2 8005 10.943 2.997 11.702 0.8271 -0.6595 0.2831 17144TIP3 H1 8006 10.886 3.026 11.631 0.0234 1.5241 1.7137 17144TIP3 H2 8007 11.005 2.937 11.661 0.8889 1.0986 -2.4095 17145TIP3 OH2 8008 6.114 1.617 13.100 -0.4781 -0.4070 -0.6254 17145TIP3 H1 8009 6.198 1.651 13.069 0.2057 -1.7661 -0.3260 17145TIP3 H2 8010 6.050 1.684 13.074 0.6874 0.6616 -0.8280 17146TIP3 OH2 8011 0.696 9.819 2.594 0.0500 -0.2005 0.4509 17146TIP3 H1 8012 0.751 9.757 2.643 0.6609 -0.6184 -0.7309 17146TIP3 H2 8013 0.609 9.780 2.596 -0.0095 -0.0450 1.4702 17147TIP3 OH2 8014 2.782 2.573 2.321 0.2790 -0.1095 0.1485 17147TIP3 H1 8015 2.834 2.518 2.263 0.9614 1.6414 -0.9882 17147TIP3 H2 8016 2.699 2.586 2.275 -0.8508 -2.0667 1.5009 17148TIP3 OH2 8017 8.662 0.042 1.690 0.1506 -0.2038 -0.5439 17148TIP3 H1 8018 8.631 -0.009 1.615 1.9307 -0.1501 -1.3729 17148TIP3 H2 8019 8.673 0.130 1.656 -0.2824 0.1321 0.1589 17149TIP3 OH2 8020 0.578 5.383 2.888 0.3863 0.5663 -0.1927 17149TIP3 H1 8021 0.500 5.437 2.895 -0.5260 -0.7562 0.2431 17149TIP3 H2 8022 0.638 5.434 2.834 -0.0241 2.4458 1.0321 17150TIP3 OH2 8023 0.036 0.325 3.086 0.1992 0.5513 -0.0494 17150TIP3 H1 8024 -0.036 0.353 3.144 1.3711 -2.0974 2.9855 17150TIP3 H2 8025 0.074 0.407 3.055 -1.9444 2.0883 1.0606 17151TIP3 OH2 8026 9.667 7.631 1.101 -0.1520 0.7727 0.5280 17151TIP3 H1 8027 9.732 7.640 1.032 1.1772 -0.3254 1.5594 17151TIP3 H2 8028 9.582 7.631 1.056 0.6895 -0.4438 -1.1606 17152TIP3 OH2 8029 2.060 11.123 12.622 0.0380 -0.6848 0.7646 17152TIP3 H1 8030 2.113 11.049 12.653 1.6989 1.0088 2.1768 17152TIP3 H2 8031 2.121 11.179 12.576 -0.7880 0.7373 1.3516 17153TIP3 OH2 8032 9.259 9.709 3.916 0.1578 0.1777 0.7496 17153TIP3 H1 8033 9.253 9.746 4.004 -0.1232 0.1506 0.7447 17153TIP3 H2 8034 9.290 9.782 3.862 -1.8062 0.8878 0.4688 17154TIP3 OH2 8035 3.086 9.588 12.151 0.4040 0.1147 -0.0458 17154TIP3 H1 8036 3.167 9.539 12.165 -0.3770 -1.5016 -0.8923 17154TIP3 H2 8037 3.040 9.582 12.235 1.5557 1.8977 0.7624 17155TIP3 OH2 8038 8.449 1.413 4.706 0.5835 0.0246 -0.2338 17155TIP3 H1 8039 8.506 1.489 4.720 1.6600 -0.8407 0.1956 17155TIP3 H2 8040 8.403 1.402 4.789 -1.1044 1.3872 -0.9135 17156TIP3 OH2 8041 5.161 2.190 10.354 0.1329 0.2657 -0.2628 17156TIP3 H1 8042 5.067 2.176 10.343 0.6148 -3.1534 -1.2351 17156TIP3 H2 8043 5.193 2.215 10.267 0.3353 -0.1807 -0.3181 17157TIP3 OH2 8044 7.801 1.140 1.723 0.5149 0.3685 -0.3275 17157TIP3 H1 8045 7.816 1.064 1.667 -0.2498 1.2381 -1.7630 17157TIP3 H2 8046 7.729 1.187 1.682 -1.2996 0.1544 2.3312 17158TIP3 OH2 8047 5.800 2.415 3.910 0.0557 -0.0660 -0.0443 17158TIP3 H1 8048 5.873 2.401 3.971 0.5592 -2.2191 -1.0420 17158TIP3 H2 8049 5.840 2.413 3.823 -1.2647 -2.5868 -0.6987 17159TIP3 OH2 8050 7.565 6.400 12.231 0.5357 -0.1888 0.1713 17159TIP3 H1 8051 7.592 6.328 12.175 0.3936 0.5239 -0.8335 17159TIP3 H2 8052 7.514 6.457 12.175 0.7961 0.7920 0.8950 17160TIP3 OH2 8053 5.416 7.254 11.594 -0.2064 -0.0733 -0.2675 17160TIP3 H1 8054 5.370 7.311 11.533 -0.4984 -0.2852 -0.2459 17160TIP3 H2 8055 5.420 7.169 11.549 0.8857 0.1473 -0.6202 17161TIP3 OH2 8056 9.774 2.507 2.183 -0.7052 -0.8867 -0.1049 17161TIP3 H1 8057 9.696 2.452 2.178 -0.7215 -0.8740 0.0033 17161TIP3 H2 8058 9.810 2.491 2.270 -0.4687 -1.0543 -0.2300 17162TIP3 OH2 8059 11.542 3.431 4.287 0.0753 0.0667 -0.3050 17162TIP3 H1 8060 11.571 3.358 4.233 1.1557 -0.9121 1.5202 17162TIP3 H2 8061 11.447 3.429 4.282 0.1399 -0.5853 -1.3848 17163TIP3 OH2 8062 4.388 3.668 3.331 -0.0841 -0.1520 1.2388 17163TIP3 H1 8063 4.426 3.752 3.305 0.1563 -1.1350 -2.0134 17163TIP3 H2 8064 4.293 3.683 3.329 -0.1906 -0.5745 -2.3349 17164TIP3 OH2 8065 9.080 3.594 9.659 -0.2173 -0.0521 0.3946 17164TIP3 H1 8066 9.124 3.543 9.590 -0.0144 -0.2244 0.6502 17164TIP3 H2 8067 9.149 3.647 9.697 -0.2681 -0.1753 0.6629 17165TIP3 OH2 8068 9.855 2.596 3.161 -0.0586 0.2488 0.7091 17165TIP3 H1 8069 9.783 2.537 3.180 -1.8219 1.8981 -0.4847 17165TIP3 H2 8070 9.824 2.650 3.089 1.4769 2.5483 1.6300 17166TIP3 OH2 8071 3.898 8.199 9.689 0.0665 0.5720 -0.3843 17166TIP3 H1 8072 3.874 8.290 9.704 0.7056 0.9223 -1.3508 17166TIP3 H2 8073 3.980 8.204 9.641 0.7592 -0.5430 0.6200 17167TIP3 OH2 8074 3.701 9.907 0.677 -0.0025 0.1297 -0.0012 17167TIP3 H1 8075 3.634 9.972 0.654 1.1030 1.0186 -0.8602 17167TIP3 H2 8076 3.770 9.958 0.720 1.1798 -0.3102 -1.2611 17168TIP3 OH2 8077 6.904 10.367 12.204 0.2418 -0.7926 -0.0370 17168TIP3 H1 8078 6.933 10.314 12.129 -0.9233 -0.7040 -0.5801 17168TIP3 H2 8079 6.896 10.304 12.276 2.0272 -0.7678 0.2355 17169TIP3 OH2 8080 2.605 2.899 11.842 0.4374 0.0166 -0.0750 17169TIP3 H1 8081 2.588 2.837 11.771 3.8658 -2.8873 1.2916 17169TIP3 H2 8082 2.524 2.900 11.893 -1.3377 0.4656 -2.7049 17170TIP3 OH2 8083 7.098 11.030 11.358 0.0512 0.3396 -0.0738 17170TIP3 H1 8084 7.022 11.060 11.308 -0.2031 -0.1782 -0.0053 17170TIP3 H2 8085 7.097 10.935 11.348 1.3004 0.3844 -0.9603 17171TIP3 OH2 8086 6.321 11.198 1.299 -0.6906 0.9533 0.6099 17171TIP3 H1 8087 6.240 11.224 1.256 -1.1600 0.4987 1.2111 17171TIP3 H2 8088 6.326 11.103 1.288 -0.0274 1.0285 0.2137 17172TIP3 OH2 8089 11.763 8.866 1.524 0.0630 -0.1592 -0.0633 17172TIP3 H1 8090 11.734 8.899 1.439 -0.2692 -0.7985 -0.2059 17172TIP3 H2 8091 11.850 8.829 1.507 0.1668 0.0731 -0.0380 17173TIP3 OH2 8092 3.884 1.013 11.158 -0.1073 0.0296 0.0008 17173TIP3 H1 8093 3.933 1.094 11.144 -0.8680 0.4579 -0.2427 17173TIP3 H2 8094 3.923 0.973 11.236 0.0853 0.7692 0.2836 17174TIP3 OH2 8095 2.819 10.824 1.123 -0.3964 0.7126 0.4552 17174TIP3 H1 8096 2.896 10.769 1.107 -0.7770 0.4534 -0.5654 17174TIP3 H2 8097 2.796 10.807 1.214 -0.0106 -0.1937 0.3956 17175TIP3 OH2 8098 9.696 11.481 12.369 0.2038 -0.4668 -0.0387 17175TIP3 H1 8099 9.716 11.558 12.422 -0.5500 0.0222 -0.4531 17175TIP3 H2 8100 9.604 11.462 12.388 0.4682 -1.4678 0.3049 17176TIP3 OH2 8101 0.501 6.615 9.035 0.3175 -0.5105 0.1498 17176TIP3 H1 8102 0.476 6.676 8.966 0.8607 0.3275 0.6695 17176TIP3 H2 8103 0.577 6.656 9.077 -0.4312 -0.6434 1.7168 17177TIP3 OH2 8104 4.004 6.173 0.856 -0.4588 0.3512 0.1487 17177TIP3 H1 8105 4.054 6.215 0.926 -0.0427 3.3911 -1.7755 17177TIP3 H2 8106 4.029 6.081 0.861 1.2166 0.8262 2.5875 17178TIP3 OH2 8107 2.903 4.844 3.423 -0.0158 0.0377 0.2335 17178TIP3 H1 8108 2.817 4.880 3.403 0.2824 0.4687 -0.2797 17178TIP3 H2 8109 2.890 4.794 3.504 -0.3769 1.5149 1.1161 17179TIP3 OH2 8110 3.305 0.191 9.171 0.0281 -0.1436 -0.1867 17179TIP3 H1 8111 3.263 0.110 9.143 -1.5287 0.2757 0.8301 17179TIP3 H2 8112 3.399 0.173 9.164 -0.2391 -2.4844 1.1616 17180TIP3 OH2 8113 0.953 3.789 3.171 -0.7206 -0.1041 -0.1793 17180TIP3 H1 8114 0.912 3.754 3.249 0.6701 -0.5191 0.4068 17180TIP3 H2 8115 0.981 3.712 3.121 1.5309 0.0664 0.6704 17181TIP3 OH2 8116 4.774 5.491 10.068 0.3586 -0.1732 0.5563 17181TIP3 H1 8117 4.715 5.420 10.094 0.2655 0.0292 0.9070 17181TIP3 H2 8118 4.735 5.527 9.988 -1.4672 1.6364 2.1409 17182TIP3 OH2 8119 1.441 4.744 0.971 -0.2150 -0.2727 -0.6529 17182TIP3 H1 8120 1.408 4.749 0.881 0.6480 1.3726 -0.9261 17182TIP3 H2 8121 1.363 4.755 1.026 -0.5998 -0.1575 -1.2158 17183TIP3 OH2 8122 6.110 8.041 12.726 0.2583 0.3523 0.4220 17183TIP3 H1 8123 6.017 8.058 12.707 0.7550 1.2153 -1.5273 17183TIP3 H2 8124 6.136 7.976 12.662 0.7006 -0.9485 1.8739 17184TIP3 OH2 8125 10.531 0.647 12.197 0.9178 0.2477 -0.2922 17184TIP3 H1 8126 10.461 0.582 12.196 0.9769 0.1739 0.2832 17184TIP3 H2 8127 10.594 0.615 12.261 1.4414 0.3590 -0.7412 17185TIP3 OH2 8128 3.401 6.828 4.322 0.1422 0.3339 -0.0868 17185TIP3 H1 8129 3.353 6.747 4.340 1.8901 -1.0323 -1.2728 17185TIP3 H2 8130 3.493 6.804 4.330 0.7639 2.8702 2.1650 17186TIP3 OH2 8131 3.695 3.867 2.729 -0.1101 -0.1215 -0.4895 17186TIP3 H1 8132 3.652 3.858 2.815 -0.1659 0.4278 -0.4537 17186TIP3 H2 8133 3.776 3.915 2.748 0.5127 -1.1159 -0.5656 17187TIP3 OH2 8134 9.286 7.849 12.896 0.5585 0.0095 -0.1490 17187TIP3 H1 8135 9.198 7.830 12.865 0.5866 -2.0608 0.8494 17187TIP3 H2 8136 9.311 7.771 12.946 2.9739 0.5134 -0.4488 17188TIP3 OH2 8137 8.616 1.372 1.636 -0.3954 -0.5411 0.1150 17188TIP3 H1 8138 8.648 1.283 1.620 2.4519 0.0159 1.9951 17188TIP3 H2 8139 8.590 1.373 1.728 1.7267 1.0662 0.7697 17189TIP3 OH2 8140 3.125 5.904 12.746 -1.1377 0.4940 -0.6573 17189TIP3 H1 8141 3.133 5.988 12.791 -1.9341 2.5137 -3.9395 17189TIP3 H2 8142 3.031 5.885 12.748 -1.5934 1.8914 -3.2648 17190TIP3 OH2 8143 3.325 8.080 12.736 0.0767 -1.2400 -0.3221 17190TIP3 H1 8144 3.250 8.130 12.770 -1.0152 -2.2071 -1.2240 17190TIP3 H2 8145 3.330 8.004 12.793 -0.2124 -1.6323 -0.8134 17191TIP3 OH2 8146 5.933 7.385 3.668 0.0636 0.3658 0.3825 17191TIP3 H1 8147 5.943 7.479 3.683 2.0751 -0.1137 2.7213 17191TIP3 H2 8148 5.936 7.346 3.755 0.7734 -1.9827 -0.6002 17192TIP3 OH2 8149 8.982 9.243 12.220 -0.4305 0.0296 0.0551 17192TIP3 H1 8150 8.897 9.219 12.182 -0.4773 0.2671 0.0063 17192TIP3 H2 8151 8.994 9.182 12.293 -0.4490 -0.2745 -0.1974 17193TIP3 OH2 8152 0.564 8.265 2.865 0.2054 -0.1191 0.2611 17193TIP3 H1 8153 0.609 8.276 2.781 1.9546 0.5387 1.2166 17193TIP3 H2 8154 0.524 8.178 2.860 2.8298 -1.4015 -0.1480 17194TIP3 OH2 8155 3.456 2.034 11.377 0.5386 0.6004 0.5075 17194TIP3 H1 8156 3.407 2.073 11.304 0.2783 -1.4302 -0.4675 17194TIP3 H2 8157 3.548 2.040 11.350 0.4074 -0.7260 -0.3576 17195TIP3 OH2 8158 7.695 8.505 2.910 -0.6018 0.6355 0.4506 17195TIP3 H1 8159 7.775 8.515 2.859 0.3366 1.7985 2.0650 17195TIP3 H2 8160 7.643 8.582 2.888 -0.3919 0.9065 0.8870 17196TIP3 OH2 8161 3.465 2.950 1.286 -0.1998 0.1068 0.3128 17196TIP3 H1 8162 3.402 2.904 1.231 0.0909 0.0928 -0.0139 17196TIP3 H2 8163 3.414 3.016 1.332 -0.1720 1.3547 -1.3475 17197TIP3 OH2 8164 7.924 10.573 2.033 -0.4187 0.0391 -0.2886 17197TIP3 H1 8165 7.997 10.585 1.973 -0.6218 -1.0548 -0.7934 17197TIP3 H2 8166 7.916 10.656 2.080 0.9011 0.2967 -0.4891 17198TIP3 OH2 8167 4.084 10.603 4.418 0.3503 0.4979 0.2490 17198TIP3 H1 8168 4.134 10.579 4.341 -0.9969 0.9348 -0.8051 17198TIP3 H2 8169 4.057 10.694 4.403 3.0052 1.8914 2.8789 17199TIP3 OH2 8170 0.075 3.251 13.013 0.0831 -0.1641 -0.1651 17199TIP3 H1 8171 0.127 3.315 12.966 0.9199 0.2745 1.2892 17199TIP3 H2 8172 0.115 3.166 12.992 1.1438 0.1284 0.5766 17200TIP3 OH2 8173 9.330 4.126 3.248 0.8366 0.0363 -0.3401 17200TIP3 H1 8174 9.387 4.157 3.177 0.5137 -1.0072 -1.0743 17200TIP3 H2 8175 9.269 4.066 3.205 0.6826 -0.6778 0.8538 17201TIP3 OH2 8176 9.971 1.556 10.424 -0.4501 0.0804 0.1338 17201TIP3 H1 8177 9.963 1.472 10.379 -0.6201 -0.0989 0.4988 17201TIP3 H2 8178 10.065 1.575 10.421 -0.4967 0.2488 -0.6133 17202TIP3 OH2 8179 7.929 5.896 10.250 -0.1896 0.2336 0.3328 17202TIP3 H1 8180 7.887 5.820 10.210 -1.4285 2.4823 -3.1149 17202TIP3 H2 8181 7.857 5.959 10.261 1.1585 1.7198 1.0068 17203TIP3 OH2 8182 5.732 8.009 11.043 -0.0410 0.3127 0.3025 17203TIP3 H1 8183 5.753 7.931 10.991 0.6406 -1.1426 2.6400 17203TIP3 H2 8184 5.649 7.988 11.085 0.4167 0.6142 1.3735 17204TIP3 OH2 8185 4.043 6.553 3.309 -0.3208 -0.0316 -0.6295 17204TIP3 H1 8186 3.972 6.525 3.367 0.0740 0.1722 -0.0394 17204TIP3 H2 8187 4.048 6.484 3.242 1.2435 -1.9426 1.2969 17205TIP3 OH2 8188 7.964 4.624 4.212 -0.2518 -0.3671 0.7843 17205TIP3 H1 8189 8.037 4.563 4.223 1.7151 1.5657 -0.8186 17205TIP3 H2 8190 7.950 4.660 4.300 1.5840 0.1176 0.9184 17206TIP3 OH2 8191 10.554 5.548 8.746 0.4423 -0.3592 -0.0446 17206TIP3 H1 8192 10.572 5.631 8.790 1.0517 0.4294 -1.6866 17206TIP3 H2 8193 10.610 5.485 8.790 1.4425 0.5127 -0.0263 17207TIP3 OH2 8194 5.397 9.737 9.069 0.2247 0.9701 0.0061 17207TIP3 H1 8195 5.481 9.691 9.071 -0.5616 -0.5157 0.1116 17207TIP3 H2 8196 5.414 9.817 9.020 1.2627 -0.2182 -1.6475 17208TIP3 OH2 8197 8.851 10.648 8.907 -0.2357 -0.0003 0.4926 17208TIP3 H1 8198 8.827 10.732 8.946 -0.9720 0.0838 -0.1038 17208TIP3 H2 8199 8.845 10.585 8.979 1.4491 0.6218 1.2120 17209TIP3 OH2 8200 9.865 8.515 7.726 0.4566 0.3746 0.1174 17209TIP3 H1 8201 9.869 8.559 7.641 0.6385 0.6733 0.2784 17209TIP3 H2 8202 9.956 8.509 7.754 0.2755 2.1723 1.2436 17210TIP3 OH2 8203 7.411 1.598 10.374 -0.2572 0.1546 0.0930 17210TIP3 H1 8204 7.395 1.576 10.466 -3.7960 2.6745 0.2614 17210TIP3 H2 8205 7.441 1.689 10.376 -0.2542 0.2062 -1.2676 17211TIP3 OH2 8206 1.182 10.700 12.383 -0.6054 -0.0222 -0.4810 17211TIP3 H1 8207 1.140 10.773 12.429 0.6158 -0.9302 2.2718 17211TIP3 H2 8208 1.269 10.734 12.360 -0.6972 -0.0333 -0.8499 17212TIP3 OH2 8209 2.979 0.948 10.211 0.1388 0.2603 0.2495 17212TIP3 H1 8210 2.965 0.854 10.213 -0.0238 0.2979 1.0279 17212TIP3 H2 8211 2.903 0.986 10.255 -0.1110 0.7978 -0.6221 17213TIP3 OH2 8212 8.611 8.913 3.252 -0.1106 -0.0242 -0.4428 17213TIP3 H1 8213 8.691 8.927 3.301 0.3115 0.1352 -1.1597 17213TIP3 H2 8214 8.548 8.974 3.291 0.4255 0.6248 -0.5793 17214TIP3 OH2 8215 2.604 7.848 11.315 -0.4591 -0.2614 -0.0494 17214TIP3 H1 8216 2.569 7.765 11.282 -0.5032 0.5001 -2.0472 17214TIP3 H2 8217 2.544 7.872 11.386 -1.4480 -1.0852 -0.5783 17215TIP3 OH2 8218 10.844 0.472 12.183 -0.4028 -0.5009 0.1028 17215TIP3 H1 8219 10.801 0.553 12.153 -1.0200 -0.7368 0.3442 17215TIP3 H2 8220 10.921 0.464 12.126 -0.3809 0.2076 0.0169 17216TIP3 OH2 8221 4.795 8.933 1.260 0.7742 0.2033 0.1078 17216TIP3 H1 8222 4.854 8.988 1.312 -0.7783 1.2499 0.8271 17216TIP3 H2 8223 4.731 8.900 1.323 1.2049 -1.8208 -0.4614 17217TIP3 OH2 8224 11.217 6.370 0.824 0.1332 -0.1231 -0.1003 17217TIP3 H1 8225 11.269 6.446 0.796 1.4856 0.0587 2.5649 17217TIP3 H2 8226 11.281 6.300 0.835 -0.0788 0.0254 2.9810 17218TIP3 OH2 8227 6.406 1.043 2.231 0.5014 0.2317 -0.2145 17218TIP3 H1 8228 6.427 1.106 2.162 0.8623 -0.1605 -0.4698 17218TIP3 H2 8229 6.317 1.064 2.258 0.3312 0.3403 -0.8561 17219TIP3 OH2 8230 1.785 11.476 8.373 1.0409 -0.0952 -0.0657 17219TIP3 H1 8231 1.797 11.559 8.326 -0.6584 -0.6813 -1.6887 17219TIP3 H2 8232 1.868 11.431 8.362 0.3992 -0.7161 -3.7949 17220TIP3 OH2 8233 3.320 9.606 10.517 -0.4500 -0.5679 -0.0954 17220TIP3 H1 8234 3.343 9.599 10.424 -1.6402 -1.8384 -0.3263 17220TIP3 H2 8235 3.224 9.604 10.518 -0.4472 -1.0476 1.1836 17221TIP3 OH2 8236 4.822 8.453 1.940 -0.5960 0.6644 0.2134 17221TIP3 H1 8237 4.781 8.513 1.878 -2.0281 -0.1316 0.3223 17221TIP3 H2 8238 4.847 8.508 2.015 -2.5723 1.0574 0.6441 17222TIP3 OH2 8239 3.476 6.275 9.961 0.5246 0.1791 0.4563 17222TIP3 H1 8240 3.386 6.293 9.937 0.4583 -1.1724 -0.3936 17222TIP3 H2 8241 3.525 6.353 9.933 0.2339 -0.7016 -2.8790 17223TIP3 OH2 8242 6.672 6.819 9.076 0.3095 -0.1754 0.1596 17223TIP3 H1 8243 6.623 6.900 9.087 -0.1418 -0.1638 -1.5773 17223TIP3 H2 8244 6.607 6.755 9.048 0.4197 -1.5397 2.7708 17224TIP3 OH2 8245 0.145 1.333 5.178 0.1437 0.2443 0.1734 17224TIP3 H1 8246 0.072 1.386 5.208 2.3610 1.8897 3.1354 17224TIP3 H2 8247 0.205 1.395 5.136 0.7097 -0.7353 -0.5300 17225TIP3 OH2 8248 7.432 9.652 11.690 0.2557 -0.1968 -0.0124 17225TIP3 H1 8249 7.466 9.588 11.627 0.0916 -0.9597 0.6539 17225TIP3 H2 8250 7.337 9.637 11.690 0.2017 0.1338 0.0639 17226TIP3 OH2 8251 4.775 2.652 12.803 0.1145 -0.3524 0.2540 17226TIP3 H1 8252 4.839 2.710 12.763 -1.1799 1.5794 0.8052 17226TIP3 H2 8253 4.825 2.576 12.833 1.7172 0.0091 -1.3851 17227TIP3 OH2 8254 6.934 1.225 5.023 0.3627 -0.3508 -0.1037 17227TIP3 H1 8255 6.850 1.190 4.994 0.4896 -1.0415 0.3270 17227TIP3 H2 8256 6.983 1.148 5.052 1.2489 0.0098 -0.5974 17228TIP3 OH2 8257 6.865 10.829 0.450 -0.3699 0.0197 -0.1893 17228TIP3 H1 8258 6.861 10.902 0.512 -0.1088 0.2074 -0.3865 17228TIP3 H2 8259 6.943 10.780 0.476 -1.3856 -1.0634 0.8843 17229TIP3 OH2 8260 3.994 2.158 3.769 -0.6289 0.2752 0.4871 17229TIP3 H1 8261 4.018 2.094 3.837 -0.3083 -1.5726 -1.2815 17229TIP3 H2 8262 3.912 2.125 3.733 -1.0960 1.5519 0.3291 17230TIP3 OH2 8263 6.982 9.351 3.573 0.2495 -0.1507 -0.1863 17230TIP3 H1 8264 6.965 9.427 3.628 1.7731 0.0296 0.0812 17230TIP3 H2 8265 7.047 9.381 3.509 -0.6847 -0.6578 -1.4326 17231TIP3 OH2 8266 10.996 0.055 3.514 -0.4020 -0.9812 -0.2481 17231TIP3 H1 8267 10.923 0.105 3.478 -1.9081 -0.8215 2.7414 17231TIP3 H2 8268 10.958 -0.027 3.544 0.9514 -1.5613 -0.0088 17232TIP3 OH2 8269 0.893 6.039 11.324 -0.1105 -0.2402 -0.3617 17232TIP3 H1 8270 0.902 5.944 11.317 -0.2123 -0.1800 -1.4365 17232TIP3 H2 8271 0.977 6.073 11.292 0.4663 0.0259 1.2957 17233TIP3 OH2 8272 10.642 6.979 7.927 -0.2167 0.3278 0.2397 17233TIP3 H1 8273 10.686 7.019 7.852 -1.4348 -0.4997 -0.9739 17233TIP3 H2 8274 10.671 6.888 7.926 -1.0654 0.0457 0.0972 17234TIP3 OH2 8275 6.130 1.585 0.816 -0.1228 -0.2277 -0.1623 17234TIP3 H1 8276 6.050 1.562 0.769 -1.0832 2.2161 0.1025 17234TIP3 H2 8277 6.176 1.645 0.757 0.7642 -0.4099 0.3202 17235TIP3 OH2 8278 11.493 2.321 3.541 0.2053 0.3568 0.1337 17235TIP3 H1 8279 11.567 2.376 3.517 0.6197 -1.1612 -2.4336 17235TIP3 H2 8280 11.527 2.232 3.538 -0.9278 -0.2406 2.2966 17236TIP3 OH2 8281 6.072 5.360 9.377 0.0108 -0.3027 0.3028 17236TIP3 H1 8282 6.154 5.410 9.381 0.2500 -0.6262 -0.4682 17236TIP3 H2 8283 6.087 5.286 9.437 0.3115 -0.4050 0.1026 17237TIP3 OH2 8284 10.502 0.434 2.961 -0.1770 -0.0385 0.0757 17237TIP3 H1 8285 10.555 0.505 2.926 -0.8702 -0.1036 -1.1552 17237TIP3 H2 8286 10.534 0.422 3.051 0.4499 1.3117 0.0547 17238TIP3 OH2 8287 2.983 4.842 3.113 -0.1652 0.6015 0.5956 17238TIP3 H1 8288 3.076 4.852 3.133 -0.3166 1.9060 0.7271 17238TIP3 H2 8289 2.946 4.930 3.123 -1.0082 0.5586 -1.5317 17239TIP3 OH2 8290 10.201 2.681 10.570 0.1456 -0.1855 -0.5332 17239TIP3 H1 8291 10.134 2.616 10.550 0.2979 -0.1071 -1.3025 17239TIP3 H2 8292 10.217 2.670 10.664 0.6271 -1.6912 -0.7690 17240TIP3 OH2 8293 0.678 0.217 2.784 -0.1005 -0.3094 -0.0381 17240TIP3 H1 8294 0.672 0.143 2.844 1.4087 -1.8086 -1.6060 17240TIP3 H2 8295 0.607 0.203 2.720 0.9215 -1.1381 -1.0356 17241TIP3 OH2 8296 10.611 10.440 0.003 -0.2095 -0.3463 -0.0814 17241TIP3 H1 8297 10.523 10.421 0.037 -0.8824 0.9142 -1.0284 17241TIP3 H2 8298 10.617 10.536 0.004 0.6424 -0.3714 -1.2995 17242TIP3 OH2 8299 5.177 0.928 10.068 -0.0371 -0.0402 -0.6202 17242TIP3 H1 8300 5.090 0.890 10.079 0.8896 -2.3574 -0.8314 17242TIP3 H2 8301 5.172 1.012 10.115 -1.9941 -0.6661 0.4125 17243TIP3 OH2 8302 1.592 7.891 1.530 0.7290 -0.0508 0.5845 17243TIP3 H1 8303 1.576 7.978 1.568 1.5653 0.0699 0.6791 17243TIP3 H2 8304 1.662 7.854 1.584 0.9530 -0.4420 0.0310 17244TIP3 OH2 8305 6.818 5.144 4.369 0.3260 0.3518 -0.4239 17244TIP3 H1 8306 6.839 5.221 4.422 -1.5510 0.5481 0.0781 17244TIP3 H2 8307 6.839 5.070 4.426 0.2296 0.5226 -0.1645 17245TIP3 OH2 8308 1.793 9.832 2.631 -0.4456 0.0699 0.0129 17245TIP3 H1 8309 1.884 9.861 2.636 -0.6685 0.5990 1.1776 17245TIP3 H2 8310 1.795 9.740 2.658 -0.3462 0.2766 0.7203 17246TIP3 OH2 8311 8.020 10.674 11.781 0.3232 -0.0808 0.5158 17246TIP3 H1 8312 7.942 10.626 11.808 -0.0855 1.0183 1.3746 17246TIP3 H2 8313 8.074 10.609 11.737 -2.3009 -0.2834 -2.7554 17247TIP3 OH2 8314 8.306 10.007 12.720 0.2008 -0.4094 -0.2913 17247TIP3 H1 8315 8.392 10.040 12.693 -0.1603 0.3625 -0.5438 17247TIP3 H2 8316 8.259 9.994 12.637 -0.1160 -0.2779 -0.1338 17248TIP3 OH2 8317 3.851 9.238 11.580 -0.1373 -0.1524 -0.2581 17248TIP3 H1 8318 3.816 9.327 11.571 1.6968 0.5098 -1.4099 17248TIP3 H2 8319 3.917 9.231 11.510 0.2908 -2.1596 0.2901 17249TIP3 OH2 8320 7.206 9.096 11.132 -0.0864 -0.6736 0.3594 17249TIP3 H1 8321 7.205 9.039 11.210 -0.7525 -0.4134 0.5451 17249TIP3 H2 8322 7.220 9.035 11.059 -0.9300 -1.1043 0.5420 17250TIP3 OH2 8323 4.197 3.018 4.076 0.3688 -0.1734 -0.2856 17250TIP3 H1 8324 4.108 2.985 4.086 -0.1802 1.2648 -0.1752 17250TIP3 H2 8325 4.219 3.000 3.984 0.2822 -1.2254 -0.1195 17251TIP3 OH2 8326 2.739 4.856 1.591 0.1570 -0.1366 -0.2655 17251TIP3 H1 8327 2.760 4.764 1.608 0.1058 0.1117 1.2749 17251TIP3 H2 8328 2.825 4.899 1.590 0.0940 0.0295 0.5994 17252TIP3 OH2 8329 9.133 5.958 9.210 -0.0881 -0.7987 0.2225 17252TIP3 H1 8330 9.218 5.975 9.250 -0.6981 3.3202 0.2267 17252TIP3 H2 8331 9.144 5.980 9.118 -0.9699 -0.8658 0.0905 17253TIP3 OH2 8332 7.452 2.264 2.391 0.2466 -0.0048 -0.8454 17253TIP3 H1 8333 7.389 2.335 2.377 1.6108 1.0871 -1.7692 17253TIP3 H2 8334 7.411 2.208 2.456 -1.9333 0.3331 -1.8306 17254TIP3 OH2 8335 0.722 1.948 4.402 0.1255 0.4100 0.4121 17254TIP3 H1 8336 0.627 1.935 4.392 0.1794 1.3636 -1.9049 17254TIP3 H2 8337 0.760 1.905 4.326 1.5166 0.6107 0.9686 17255TIP3 OH2 8338 7.755 10.849 12.602 0.5598 0.2891 -0.2778 17255TIP3 H1 8339 7.825 10.883 12.546 0.3667 0.8226 -0.2026 17255TIP3 H2 8340 7.675 10.888 12.567 0.3654 0.1393 -0.0083 17256TIP3 OH2 8341 9.324 0.472 3.875 0.1396 0.0693 0.0405 17256TIP3 H1 8342 9.375 0.393 3.860 0.9892 0.6009 0.0072 17256TIP3 H2 8343 9.237 0.441 3.900 -0.2043 -0.8570 -2.0989 17257TIP3 OH2 8344 0.049 2.122 0.240 -0.1405 -0.1478 0.5336 17257TIP3 H1 8345 0.038 2.027 0.236 1.0563 -0.2880 0.1750 17257TIP3 H2 8346 -0.038 2.155 0.262 -0.8255 -1.2477 -0.4248 17258TIP3 OH2 8347 6.647 3.264 2.580 0.2270 0.6240 0.5410 17258TIP3 H1 8348 6.688 3.350 2.592 2.4301 -0.2155 -0.4003 17258TIP3 H2 8349 6.609 3.243 2.666 2.7585 1.0403 1.8510 17259TIP3 OH2 8350 1.825 6.565 1.981 0.0886 0.4674 -0.7758 17259TIP3 H1 8351 1.810 6.613 2.063 0.9056 -1.0553 0.3291 17259TIP3 H2 8352 1.741 6.571 1.935 -0.5554 0.9793 0.3946 17260TIP3 OH2 8353 9.843 3.813 11.536 -0.0077 -0.5127 0.0247 17260TIP3 H1 8354 9.921 3.824 11.481 2.1569 0.1958 2.9658 17260TIP3 H2 8355 9.770 3.814 11.474 2.2401 -0.6225 -2.8615 17261TIP3 OH2 8356 3.586 3.665 2.290 -0.0726 -0.1950 -0.0868 17261TIP3 H1 8357 3.521 3.639 2.355 1.4882 0.0971 1.6936 17261TIP3 H2 8358 3.611 3.754 2.315 0.2782 0.0761 -1.3394 17262TIP3 OH2 8359 4.910 9.064 0.224 -0.2843 0.0206 0.7870 17262TIP3 H1 8360 4.939 9.088 0.136 0.3693 0.5398 1.1350 17262TIP3 H2 8361 4.968 8.994 0.251 -0.4340 -0.0851 0.8392 17263TIP3 OH2 8362 7.589 4.027 3.123 -0.0544 0.1183 -0.0478 17263TIP3 H1 8363 7.657 3.986 3.177 0.2152 -2.0816 -1.9372 17263TIP3 H2 8364 7.626 4.112 3.100 0.5558 0.3811 1.7355 17264TIP3 OH2 8365 8.174 3.871 10.627 -0.0584 0.0764 0.0037 17264TIP3 H1 8366 8.252 3.912 10.589 0.9926 -2.1628 -0.3759 17264TIP3 H2 8367 8.119 3.851 10.551 -0.2705 0.1848 0.1289 17265TIP3 OH2 8368 10.790 10.700 2.115 0.0449 0.2293 0.7850 17265TIP3 H1 8369 10.787 10.782 2.065 -1.2101 0.5046 1.2714 17265TIP3 H2 8370 10.864 10.711 2.175 0.3817 0.6662 0.3041 17266TIP3 OH2 8371 1.970 6.375 8.845 0.5676 0.5354 0.1409 17266TIP3 H1 8372 1.901 6.365 8.779 1.0293 -2.2377 -0.0697 17266TIP3 H2 8373 1.926 6.415 8.920 -1.0156 -0.1579 -0.3753 17267TIP3 OH2 8374 0.018 1.659 10.904 0.1033 0.1506 0.5665 17267TIP3 H1 8375 0.100 1.703 10.879 0.1116 0.1410 0.5765 17267TIP3 H2 8376 0.005 1.594 10.835 0.5789 -0.4650 1.0386 17268TIP3 OH2 8377 9.654 9.553 3.588 0.2110 -0.0846 -0.1567 17268TIP3 H1 8378 9.614 9.525 3.505 0.5770 0.1484 -0.4182 17268TIP3 H2 8379 9.580 9.570 3.646 -0.0714 0.2900 -0.6201 17269TIP3 OH2 8380 5.954 4.192 11.843 -0.2928 -0.0183 0.4321 17269TIP3 H1 8381 5.979 4.269 11.893 1.8066 -0.6251 0.4124 17269TIP3 H2 8382 5.962 4.219 11.752 1.1539 -0.4194 0.4145 17270TIP3 OH2 8383 6.619 5.789 11.514 0.2228 -0.2579 -0.2948 17270TIP3 H1 8384 6.538 5.748 11.542 0.3198 0.1468 0.6276 17270TIP3 H2 8385 6.674 5.716 11.484 -0.8550 -0.4246 -1.9832 17271TIP3 OH2 8386 2.751 1.275 12.755 -0.1255 0.2210 -0.2555 17271TIP3 H1 8387 2.724 1.359 12.793 1.1178 0.4756 0.1136 17271TIP3 H2 8388 2.805 1.299 12.680 1.7916 -0.1722 0.9260 17272TIP3 OH2 8389 8.601 7.144 9.094 -0.1478 0.0911 -0.6363 17272TIP3 H1 8390 8.649 7.204 9.151 -0.1099 1.2793 -1.8589 17272TIP3 H2 8391 8.659 7.069 9.084 -0.2613 -0.2687 1.0493 17273TIP3 OH2 8392 9.260 5.699 9.966 0.1485 0.1101 -0.2597 17273TIP3 H1 8393 9.209 5.621 9.943 0.4296 -0.5401 1.1971 17273TIP3 H2 8394 9.269 5.747 9.884 1.1262 -2.0496 -1.4850 17274TIP3 OH2 8395 6.878 2.405 4.210 0.2071 0.0761 0.0973 17274TIP3 H1 8396 6.954 2.417 4.266 0.2093 -0.8305 0.3023 17274TIP3 H2 8397 6.913 2.410 4.121 0.7009 -1.3791 0.1861 17275TIP3 OH2 8398 6.658 8.814 9.659 -0.7738 0.5697 -0.2713 17275TIP3 H1 8399 6.618 8.766 9.586 -3.6366 0.9429 0.8903 17275TIP3 H2 8400 6.668 8.749 9.728 -1.2758 0.8606 0.0917 17276TIP3 OH2 8401 1.241 3.047 10.633 0.5935 0.0933 -0.5620 17276TIP3 H1 8402 1.237 3.105 10.710 -2.0417 1.9528 -1.9430 17276TIP3 H2 8403 1.331 3.054 10.603 1.6904 -0.6204 2.2125 17277TIP3 OH2 8404 10.334 3.242 9.248 0.7017 -0.3482 0.2112 17277TIP3 H1 8405 10.425 3.216 9.243 0.2499 -1.8291 -1.3757 17277TIP3 H2 8406 10.336 3.338 9.253 2.3200 -0.3586 0.1003 17278TIP3 OH2 8407 5.633 6.228 10.837 0.2469 0.2808 -0.7353 17278TIP3 H1 8408 5.705 6.188 10.887 -1.1504 -0.7122 0.5648 17278TIP3 H2 8409 5.599 6.157 10.783 0.4427 0.8415 -1.6174 17279TIP3 OH2 8410 3.920 8.079 1.331 0.5583 0.3277 0.3602 17279TIP3 H1 8411 3.898 8.049 1.419 -0.1237 -1.1437 -0.2805 17279TIP3 H2 8412 3.896 8.172 1.331 -0.1372 0.1709 1.4964 17280TIP3 OH2 8413 5.219 2.056 9.872 0.9536 0.2713 -0.7014 17280TIP3 H1 8414 5.277 2.105 9.813 -0.3964 -0.7310 -2.9448 17280TIP3 H2 8415 5.132 2.066 9.834 -0.3866 1.3683 2.3476 17281TIP3 OH2 8416 9.803 7.741 10.731 0.3305 -0.1614 -0.2723 17281TIP3 H1 8417 9.891 7.757 10.696 0.6059 -0.0338 0.4515 17281TIP3 H2 8418 9.798 7.797 10.809 -0.7006 0.4513 -0.7667 17282TIP3 OH2 8419 7.086 10.405 3.124 0.1118 0.1783 -0.3165 17282TIP3 H1 8420 7.036 10.325 3.108 -1.3877 1.0031 0.1242 17282TIP3 H2 8421 7.110 10.436 3.036 0.0616 -0.3410 -0.5204 17283TIP3 OH2 8422 11.324 3.901 1.901 0.0671 -0.0090 -0.3184 17283TIP3 H1 8423 11.237 3.886 1.938 0.8489 -0.7229 1.3602 17283TIP3 H2 8424 11.309 3.912 1.807 -1.7003 -1.2929 -0.2364 17284TIP3 OH2 8425 2.233 11.524 2.131 -0.2871 -0.3066 -0.8734 17284TIP3 H1 8426 2.159 11.465 2.146 1.0367 -1.9953 -0.7009 17284TIP3 H2 8427 2.302 11.492 2.189 0.8876 0.6956 -1.6545 17285TIP3 OH2 8428 11.742 7.874 11.872 0.1445 -0.5101 0.1961 17285TIP3 H1 8429 11.667 7.856 11.928 2.1840 -1.4952 2.8385 17285TIP3 H2 8430 11.809 7.813 11.902 1.3950 -1.1559 -3.4911 17286TIP3 OH2 8431 0.134 0.819 0.296 0.0411 0.1331 0.1973 17286TIP3 H1 8432 0.072 0.891 0.305 -1.0927 -0.6027 -1.1966 17286TIP3 H2 8433 0.084 0.750 0.251 0.9166 -1.7270 1.8977 17287TIP3 OH2 8434 0.107 0.384 9.608 0.0060 -0.3217 0.3033 17287TIP3 H1 8435 0.111 0.319 9.679 1.4361 0.7305 1.2489 17287TIP3 H2 8436 0.050 0.345 9.543 0.1653 -2.1688 1.2071 17288TIP3 OH2 8437 0.972 8.463 0.144 0.2962 0.0872 -0.1166 17288TIP3 H1 8438 1.007 8.456 0.055 -0.7288 -1.6716 -0.4354 17288TIP3 H2 8439 0.890 8.510 0.134 -0.5124 -1.3171 -0.3532 17289TIP3 OH2 8440 5.216 3.871 1.833 -0.2719 -0.1610 0.1953 17289TIP3 H1 8441 5.231 3.964 1.852 -0.4743 -0.0785 -0.0453 17289TIP3 H2 8442 5.158 3.841 1.903 -0.0061 -0.1686 0.4142 17290TIP3 OH2 8443 2.349 2.026 8.943 -0.1278 -0.6140 0.6079 17290TIP3 H1 8444 2.415 2.050 9.008 0.5880 1.2174 -0.6757 17290TIP3 H2 8445 2.343 2.103 8.886 -3.8880 -0.3971 1.0176 17291TIP3 OH2 8446 11.268 4.727 12.067 -0.2213 0.0860 0.0296 17291TIP3 H1 8447 11.305 4.814 12.056 -0.3070 0.2210 0.7303 17291TIP3 H2 8448 11.318 4.689 12.139 0.6139 -0.9013 -1.0383 17292TIP3 OH2 8449 2.136 11.404 9.835 0.6055 0.2018 -0.7643 17292TIP3 H1 8450 2.176 11.487 9.812 -0.8065 1.4945 1.1904 17292TIP3 H2 8451 2.045 11.426 9.858 0.0950 -1.9212 -0.5204 17293TIP3 OH2 8452 7.665 2.983 12.351 0.0831 -0.2708 0.4612 17293TIP3 H1 8453 7.662 2.912 12.287 -0.1955 -0.3449 0.5563 17293TIP3 H2 8454 7.672 2.940 12.436 -0.3179 -0.1907 0.5353 17294TIP3 OH2 8455 5.242 5.797 4.856 -0.1841 0.3070 0.3316 17294TIP3 H1 8456 5.320 5.766 4.903 -0.2467 -1.7699 -0.8217 17294TIP3 H2 8457 5.180 5.817 4.925 0.2557 -1.2131 1.2338 17295TIP3 OH2 8458 6.941 1.355 1.731 -0.3988 -0.0347 0.4542 17295TIP3 H1 8459 6.935 1.304 1.650 2.1490 -1.7404 1.2066 17295TIP3 H2 8460 6.961 1.444 1.703 -1.5282 -0.1424 -0.7998 17296TIP3 OH2 8461 10.899 2.611 3.300 0.7330 -0.3781 0.3139 17296TIP3 H1 8462 10.840 2.687 3.301 -0.4924 -1.3049 0.7003 17296TIP3 H2 8463 10.844 2.538 3.327 2.1203 -1.2607 0.8300 17297TIP3 OH2 8464 5.883 0.520 11.512 0.0674 0.2521 -0.0978 17297TIP3 H1 8465 5.815 0.485 11.455 -0.3086 0.6026 0.1265 17297TIP3 H2 8466 5.956 0.459 11.504 -0.4352 -0.3626 -0.0025 17298TIP3 OH2 8467 6.688 10.349 8.458 0.1629 -0.6004 -0.2928 17298TIP3 H1 8468 6.781 10.360 8.439 -0.1937 -0.3447 -2.0242 17298TIP3 H2 8469 6.665 10.426 8.511 1.3438 -1.6981 1.9578 17299TIP3 OH2 8470 6.677 7.274 13.038 -0.5791 -0.0672 0.3362 17299TIP3 H1 8471 6.702 7.365 13.022 0.1999 -0.1868 0.7929 17299TIP3 H2 8472 6.582 7.274 13.034 -0.5954 0.7934 0.4486 17300TIP3 OH2 8473 10.470 4.957 1.471 0.0623 0.2885 -0.0175 17300TIP3 H1 8474 10.376 4.938 1.469 0.2385 -0.5899 -1.5081 17300TIP3 H2 8475 10.482 5.026 1.406 0.1186 2.3001 2.0143 17301TIP3 OH2 8476 0.375 11.258 10.013 -0.2723 0.0196 0.2436 17301TIP3 H1 8477 0.369 11.299 9.927 0.6179 0.6780 0.4842 17301TIP3 H2 8478 0.356 11.328 10.075 2.4255 0.4272 0.7101 17302TIP3 OH2 8479 8.674 8.957 11.998 -0.3414 0.9603 -0.6574 17302TIP3 H1 8480 8.591 8.937 12.042 1.3543 -1.3294 1.8404 17302TIP3 H2 8481 8.685 8.886 11.936 0.6143 0.1165 0.4386 17303TIP3 OH2 8482 4.478 10.406 0.016 -0.0070 0.1010 0.8747 17303TIP3 H1 8483 4.462 10.313 -0.001 -1.5917 0.3418 0.9213 17303TIP3 H2 8484 4.525 10.408 0.100 -0.9323 -0.6003 1.4177 17304TIP3 OH2 8485 9.909 1.251 4.379 0.0254 -0.0028 -0.4225 17304TIP3 H1 8486 9.870 1.324 4.426 -0.0684 0.6522 -1.4808 17304TIP3 H2 8487 10.001 1.275 4.369 1.0939 -2.0246 3.0094 17305TIP3 OH2 8488 0.951 10.256 9.347 -0.3666 -0.2010 0.2180 17305TIP3 H1 8489 1.015 10.224 9.284 -1.6613 -1.4596 -0.5036 17305TIP3 H2 8490 0.985 10.341 9.374 1.9759 -1.1269 0.4178 17306TIP3 OH2 8491 4.556 10.420 2.819 1.0300 -0.0111 -0.0546 17306TIP3 H1 8492 4.608 10.358 2.869 0.3617 -0.8332 -0.3605 17306TIP3 H2 8493 4.590 10.415 2.730 -0.3107 -1.4255 -0.5200 17307TIP3 OH2 8494 1.083 5.236 11.763 1.1463 0.2201 -0.2547 17307TIP3 H1 8495 1.153 5.237 11.698 0.6833 -0.1290 -0.7662 17307TIP3 H2 8496 1.023 5.167 11.733 1.8942 -1.3101 1.5856 17308TIP3 OH2 8497 9.734 8.294 12.810 -0.2790 0.1796 0.0192 17308TIP3 H1 8498 9.702 8.253 12.891 -2.0307 0.6941 -0.3712 17308TIP3 H2 8499 9.691 8.245 12.740 1.6906 -0.6506 -0.6828 17309TIP3 OH2 8500 10.850 8.372 2.640 0.1958 0.2090 -0.2048 17309TIP3 H1 8501 10.757 8.356 2.624 0.1811 -0.9115 0.8702 17309TIP3 H2 8502 10.893 8.292 2.612 0.6908 0.2371 0.4472 17310TIP3 OH2 8503 11.795 10.922 8.344 -0.4124 -0.3485 -0.1950 17310TIP3 H1 8504 11.831 10.850 8.292 -2.2539 -1.3277 -0.1891 17310TIP3 H2 8505 11.711 10.889 8.375 -1.0333 1.6040 0.3132 17311TIP3 OH2 8506 11.729 2.878 1.371 -0.2716 0.2374 0.5363 17311TIP3 H1 8507 11.777 2.874 1.453 -0.2877 -0.0060 0.5331 17311TIP3 H2 8508 11.743 2.793 1.330 -0.2743 0.3519 0.2925 17312TIP3 OH2 8509 4.338 4.194 11.290 0.0706 0.8728 0.1354 17312TIP3 H1 8510 4.431 4.175 11.278 0.3512 0.2890 2.6859 17312TIP3 H2 8511 4.336 4.269 11.350 -1.0978 1.1000 -0.1598 17313TIP3 OH2 8512 3.360 1.386 10.086 0.0415 0.9163 -0.7581 17313TIP3 H1 8513 3.425 1.394 10.016 1.3144 1.3349 0.4389 17313TIP3 H2 8514 3.411 1.377 10.166 -1.3854 0.6669 0.1670 17314TIP3 OH2 8515 0.160 10.239 9.013 -0.0467 -0.2194 0.3836 17314TIP3 H1 8516 0.125 10.222 8.925 0.1449 -0.6534 0.3895 17314TIP3 H2 8517 0.229 10.174 9.024 0.1993 0.0921 0.7010 17315TIP3 OH2 8518 6.393 9.471 11.827 0.7500 -0.0943 0.3693 17315TIP3 H1 8519 6.464 9.476 11.763 0.1461 1.9735 -0.2243 17315TIP3 H2 8520 6.319 9.514 11.784 -0.4006 -0.7997 1.5681 17316TIP3 OH2 8521 6.800 4.751 9.679 0.1506 -0.2047 0.3860 17316TIP3 H1 8522 6.793 4.818 9.748 0.1855 -0.5347 0.7120 17316TIP3 H2 8523 6.829 4.673 9.725 1.3071 -0.1281 -0.1786 17317TIP3 OH2 8524 11.360 4.863 10.619 0.2191 0.6001 0.0708 17317TIP3 H1 8525 11.404 4.862 10.534 -0.0708 0.8776 -0.0835 17317TIP3 H2 8526 11.307 4.783 10.619 -2.0143 1.9844 -1.1987 17318TIP3 OH2 8527 0.857 6.204 8.583 0.6611 -0.0516 -0.4604 17318TIP3 H1 8528 0.784 6.249 8.539 0.2370 -0.9208 -0.6635 17318TIP3 H2 8529 0.848 6.229 8.675 -0.8248 -1.3409 -0.2146 17319TIP3 OH2 8530 2.448 11.388 12.529 0.1545 -0.5852 -0.2090 17319TIP3 H1 8531 2.528 11.397 12.581 1.3032 0.9497 -2.0970 17319TIP3 H2 8532 2.408 11.475 12.533 -0.6203 -0.9219 -0.5296 17320TIP3 OH2 8533 9.934 11.167 0.452 -0.0932 0.5216 -0.3669 17320TIP3 H1 8534 9.944 11.185 0.358 1.6745 -1.2384 -0.5668 17320TIP3 H2 8535 10.019 11.134 0.480 -0.3783 1.6130 2.0494 17321TIP3 OH2 8536 1.419 0.815 2.238 0.2973 -0.0392 0.2276 17321TIP3 H1 8537 1.408 0.720 2.235 0.7702 -0.0955 0.1936 17321TIP3 H2 8538 1.415 0.842 2.146 -2.7054 0.3324 0.3668 17322TIP3 OH2 8539 1.892 8.174 12.259 -0.2657 0.0441 0.2498 17322TIP3 H1 8540 1.869 8.266 12.249 -1.3463 -0.3454 -1.0518 17322TIP3 H2 8541 1.963 8.159 12.197 0.0525 0.0366 0.6097 17323TIP3 OH2 8542 2.832 3.515 3.823 -0.5068 -0.1624 0.4244 17323TIP3 H1 8543 2.786 3.597 3.806 -1.8825 -0.7101 1.3320 17323TIP3 H2 8544 2.864 3.524 3.912 -1.6384 -1.0214 0.9417 17324TIP3 OH2 8545 8.189 9.106 1.280 -0.4443 -0.2463 0.0128 17324TIP3 H1 8546 8.110 9.069 1.240 -0.3678 0.2262 -0.5838 17324TIP3 H2 8547 8.257 9.041 1.265 -0.8013 -0.8411 0.8832 17325TIP3 OH2 8548 8.927 0.430 9.330 0.5460 0.6408 -0.2198 17325TIP3 H1 8549 8.878 0.502 9.290 -1.4522 0.0288 1.0003 17325TIP3 H2 8550 8.865 0.389 9.390 2.5208 -0.3277 1.2581 17326TIP3 OH2 8551 6.647 1.362 0.756 0.7437 0.4432 -0.3108 17326TIP3 H1 8552 6.724 1.397 0.711 0.4159 0.5647 -0.7783 17326TIP3 H2 8553 6.682 1.329 0.839 1.1285 1.4679 -0.0465 17327TIP3 OH2 8554 8.713 5.138 12.716 -0.0659 -0.3358 0.1443 17327TIP3 H1 8555 8.661 5.077 12.663 -1.1793 0.6982 -0.0054 17327TIP3 H2 8556 8.750 5.200 12.653 0.9011 -0.7264 0.3142 17328TIP3 OH2 8557 3.098 10.953 3.296 -0.3211 -0.0979 0.0014 17328TIP3 H1 8558 3.130 11.043 3.286 -0.6906 0.0316 -0.0106 17328TIP3 H2 8559 3.008 10.962 3.325 -1.2354 -0.4233 -2.4814 17329TIP3 OH2 8560 2.962 11.092 1.687 -0.0995 0.0004 0.2196 17329TIP3 H1 8561 3.014 11.079 1.607 1.1132 1.3893 0.7248 17329TIP3 H2 8562 3.020 11.063 1.757 -1.1382 -1.1556 0.6384 17330TIP3 OH2 8563 8.155 1.186 0.301 0.1537 0.0311 0.6913 17330TIP3 H1 8564 8.158 1.248 0.374 1.1454 -0.0993 0.7813 17330TIP3 H2 8565 8.193 1.234 0.227 0.1826 -0.2062 0.5501 17331TIP3 OH2 8566 2.384 4.268 0.386 0.2890 0.1346 -0.2618 17331TIP3 H1 8567 2.374 4.187 0.337 -1.9606 0.5289 -0.5740 17331TIP3 H2 8568 2.443 4.322 0.332 -0.7181 -0.1132 -1.6669 17332TIP3 OH2 8569 4.386 8.853 11.535 -0.4340 -0.2717 0.1909 17332TIP3 H1 8570 4.349 8.921 11.591 -1.1988 -0.6484 0.1605 17332TIP3 H2 8571 4.384 8.774 11.589 0.7030 -0.2267 0.3208 17333TIP3 OH2 8572 2.172 0.919 3.056 -0.0245 0.5862 0.3929 17333TIP3 H1 8573 2.123 0.902 3.137 -2.0359 0.9731 -0.6813 17333TIP3 H2 8574 2.235 0.847 3.051 0.0765 0.4903 2.2269 17334TIP3 OH2 8575 10.132 7.935 11.177 0.6119 -0.6869 -0.1524 17334TIP3 H1 8576 10.131 8.009 11.116 -1.8705 0.5576 1.1811 17334TIP3 H2 8577 10.040 7.926 11.204 1.3814 -2.0585 2.3046 17335TIP3 OH2 8578 5.422 8.345 12.547 -0.0560 1.3890 0.0035 17335TIP3 H1 8579 5.511 8.379 12.540 -0.3182 2.1191 0.1696 17335TIP3 H2 8580 5.368 8.422 12.564 -0.8197 1.0455 -0.8051 17336TIP3 OH2 8581 0.751 10.068 4.042 -0.7713 0.3744 -0.4825 17336TIP3 H1 8582 0.699 9.988 4.053 -2.3689 1.4381 0.0253 17336TIP3 H2 8583 0.688 10.139 4.051 0.4645 1.7028 -1.7538 17337TIP3 OH2 8584 7.068 6.159 9.506 -0.3102 -0.6849 -0.1889 17337TIP3 H1 8585 7.059 6.066 9.526 -1.2457 -0.6410 -0.3710 17337TIP3 H2 8586 6.986 6.183 9.463 -0.2324 0.3066 0.1825 17338TIP3 OH2 8587 0.293 8.120 8.892 -0.1916 -0.1458 0.0561 17338TIP3 H1 8588 0.291 8.180 8.817 -1.6278 -1.0813 -0.7176 17338TIP3 H2 8589 0.278 8.176 8.968 1.4165 0.8449 -0.3177 17339TIP3 OH2 8590 3.863 9.968 3.741 0.5726 0.3486 0.1465 17339TIP3 H1 8591 3.914 10.029 3.794 0.5256 -0.7288 1.4916 17339TIP3 H2 8592 3.898 9.881 3.763 -0.1446 -0.2073 -0.8147 17340TIP3 OH2 8593 10.079 5.924 1.185 -0.0332 -0.1770 0.0394 17340TIP3 H1 8594 10.100 6.010 1.221 0.6588 -0.2043 -0.2847 17340TIP3 H2 8595 9.986 5.912 1.203 -0.1516 0.6816 0.0048 17341TIP3 OH2 8596 0.645 5.231 9.417 0.0434 -0.6507 -0.0515 17341TIP3 H1 8597 0.657 5.184 9.335 0.4419 -0.3696 -0.1580 17341TIP3 H2 8598 0.724 5.285 9.425 0.0473 -0.7418 0.5548 17342TIP3 OH2 8599 9.951 6.171 11.117 -0.4222 -0.6841 0.0135 17342TIP3 H1 8600 9.909 6.230 11.054 -2.7312 -2.1677 0.0376 17342TIP3 H2 8601 9.898 6.091 11.114 -1.4538 -0.4714 4.6141 17343TIP3 OH2 8602 6.681 1.845 12.378 -0.7348 0.2547 0.7087 17343TIP3 H1 8603 6.688 1.925 12.326 -1.7238 0.2887 0.6032 17343TIP3 H2 8604 6.648 1.780 12.316 1.6366 -0.7070 0.3477 17344TIP3 OH2 8605 10.095 9.481 4.440 0.1620 0.0864 -0.8332 17344TIP3 H1 8606 10.078 9.420 4.512 0.8836 1.4937 0.5861 17344TIP3 H2 8607 10.125 9.425 4.368 -2.2711 -1.5630 -0.6986 17345TIP3 OH2 8608 3.789 10.909 8.462 -0.0191 -0.8161 -0.1008 17345TIP3 H1 8609 3.820 10.889 8.551 -1.5093 1.4884 1.0539 17345TIP3 H2 8610 3.751 10.827 8.431 -1.0098 -1.2761 2.1048 17346TIP3 OH2 8611 2.034 5.288 2.340 -0.0969 -0.2914 0.1363 17346TIP3 H1 8612 1.951 5.253 2.374 -0.5134 0.9578 0.4784 17346TIP3 H2 8613 2.070 5.217 2.287 -2.3240 -0.2541 -1.6002 17347TIP3 OH2 8614 1.188 4.876 1.381 -0.7954 0.1778 -0.0209 17347TIP3 H1 8615 1.162 4.848 1.293 -1.0865 0.9249 -0.1826 17347TIP3 H2 8616 1.126 4.946 1.403 -0.1762 0.6017 0.4165 17348TIP3 OH2 8617 1.828 10.956 9.022 0.4991 -0.4147 -0.3924 17348TIP3 H1 8618 1.803 11.026 8.962 0.0878 1.2312 1.5852 17348TIP3 H2 8619 1.746 10.930 9.064 1.1001 0.5235 1.4996 17349TIP3 OH2 8620 8.652 8.430 0.691 -0.4315 0.1627 -0.5553 17349TIP3 H1 8621 8.662 8.525 0.685 -0.9473 0.1607 -1.8324 17349TIP3 H2 8622 8.668 8.410 0.783 0.9003 1.3382 -0.4999 17350TIP3 OH2 8623 9.319 10.245 10.690 -0.4191 -0.1756 -0.0435 17350TIP3 H1 8624 9.342 10.335 10.715 -1.1077 0.5366 -1.8071 17350TIP3 H2 8625 9.383 10.222 10.623 -0.6864 -0.7603 -0.1000 17351TIP3 OH2 8626 6.801 8.844 2.364 -0.3132 -0.8937 0.2886 17351TIP3 H1 8627 6.737 8.910 2.393 0.9462 0.0570 1.0363 17351TIP3 H2 8628 6.769 8.762 2.401 -1.5078 -0.5780 -0.0038 17352TIP3 OH2 8629 4.073 9.763 4.559 0.4029 -0.4549 0.0900 17352TIP3 H1 8630 4.043 9.711 4.634 -1.1205 -0.2068 -0.3088 17352TIP3 H2 8631 4.078 9.853 4.592 -0.1305 -0.3671 -0.0603 17353TIP3 OH2 8632 1.453 0.561 8.195 -0.3698 0.7355 -0.0925 17353TIP3 H1 8633 1.421 0.524 8.277 0.6119 0.1841 0.0626 17353TIP3 H2 8634 1.507 0.635 8.222 0.1836 0.3836 -0.2121 17354TIP3 OH2 8635 1.159 3.898 2.343 -0.1986 -0.3707 0.0814 17354TIP3 H1 8636 1.113 3.965 2.292 0.0086 -2.0163 -2.4893 17354TIP3 H2 8637 1.107 3.818 2.329 1.7186 -1.6051 -0.3433 17355TIP3 OH2 8638 11.382 9.127 8.641 0.5030 -0.6377 0.2298 17355TIP3 H1 8639 11.364 9.042 8.600 -0.2161 0.4363 -1.8806 17355TIP3 H2 8640 11.353 9.191 8.575 0.4792 1.2508 1.9800 17356TIP3 OH2 8641 8.231 4.483 11.297 0.2047 0.3040 0.2201 17356TIP3 H1 8642 8.210 4.414 11.234 -1.7012 0.6888 0.3766 17356TIP3 H2 8643 8.227 4.440 11.382 0.3509 0.3240 0.2376 17357TIP3 OH2 8644 1.389 11.583 0.199 0.0483 -0.3711 0.1723 17357TIP3 H1 8645 1.298 11.599 0.172 0.0422 -1.8052 -0.7653 17357TIP3 H2 8646 1.442 11.629 0.134 0.0436 1.6388 1.4961 17358TIP3 OH2 8647 2.145 9.716 8.971 -0.1428 0.2121 0.2469 17358TIP3 H1 8648 2.081 9.771 9.016 -1.2655 -2.0861 1.6486 17358TIP3 H2 8649 2.172 9.767 8.895 -0.2423 3.1425 2.0197 17359TIP3 OH2 8650 9.502 2.949 11.895 0.2538 0.4371 0.1479 17359TIP3 H1 8651 9.471 2.858 11.896 0.2440 0.4297 -0.4555 17359TIP3 H2 8652 9.596 2.942 11.907 0.1272 0.4251 1.3364 17360TIP3 OH2 8653 2.049 3.120 1.213 0.2427 -0.3830 0.0139 17360TIP3 H1 8654 2.037 3.200 1.264 -0.2210 -0.2098 -0.3518 17360TIP3 H2 8655 1.972 3.067 1.234 0.4774 -0.6747 0.1442 17361TIP3 OH2 8656 3.724 4.604 3.207 -0.1382 -0.1674 0.6788 17361TIP3 H1 8657 3.629 4.609 3.220 -0.1712 1.7055 -0.0204 17361TIP3 H2 8658 3.759 4.674 3.262 0.7944 -0.4622 0.4686 17362TIP3 OH2 8659 9.800 7.467 7.780 0.0156 0.0234 0.4121 17362TIP3 H1 8660 9.739 7.393 7.777 -0.1535 0.1882 -0.5946 17362TIP3 H2 8661 9.887 7.427 7.781 -0.0901 -0.1986 0.7822 17363TIP3 OH2 8662 5.040 9.413 12.682 -0.0875 -0.1455 -0.0968 17363TIP3 H1 8663 5.009 9.504 12.675 -0.3549 -0.1032 1.3777 17363TIP3 H2 8664 5.117 9.410 12.625 1.3331 1.6777 1.5805 17364TIP3 OH2 8665 2.695 4.445 4.643 0.4950 0.2085 -0.4874 17364TIP3 H1 8666 2.609 4.429 4.605 0.8699 -0.2059 -1.1724 17364TIP3 H2 8667 2.685 4.422 4.736 0.4801 -2.1245 -1.0175 17365TIP3 OH2 8668 10.068 9.814 12.035 -0.2740 -0.2930 0.1568 17365TIP3 H1 8669 10.135 9.818 12.104 -0.3360 1.3578 0.1602 17365TIP3 H2 8670 10.091 9.736 11.984 0.0753 -1.2508 1.7225 17366TIP3 OH2 8671 11.768 1.553 4.409 -0.0657 -0.5573 -0.0527 17366TIP3 H1 8672 11.726 1.581 4.328 -2.3326 -1.5869 0.7016 17366TIP3 H2 8673 11.762 1.628 4.468 0.4686 -0.2305 -0.4063 17367TIP3 OH2 8674 11.646 6.302 12.550 0.4050 0.9066 0.2651 17367TIP3 H1 8675 11.663 6.393 12.576 -1.2055 1.4168 -0.3098 17367TIP3 H2 8676 11.655 6.302 12.454 -1.5832 0.9970 0.0263 17368TIP3 OH2 8677 1.551 9.902 4.048 -0.6226 0.4726 0.2592 17368TIP3 H1 8678 1.570 9.990 4.080 2.5623 -0.3935 1.0423 17368TIP3 H2 8679 1.575 9.903 3.956 1.0249 0.0643 0.6484 17369TIP3 OH2 8680 5.434 11.687 12.689 0.5271 0.3212 -0.4471 17369TIP3 H1 8681 5.361 11.629 12.710 1.4231 -0.9088 -0.6673 17369TIP3 H2 8682 5.433 11.753 12.758 0.0855 -0.5103 0.3558 17370TIP3 OH2 8683 3.656 6.801 2.973 0.5143 -0.3138 0.2512 17370TIP3 H1 8684 3.673 6.753 2.891 0.1458 0.3467 -0.2242 17370TIP3 H2 8685 3.587 6.750 3.016 -1.6099 0.9871 -1.3820 17371TIP3 OH2 8686 10.010 1.190 3.674 -0.1862 -0.2583 -0.4130 17371TIP3 H1 8687 9.969 1.276 3.668 1.2921 0.3874 -2.8570 17371TIP3 H2 8688 10.100 1.207 3.700 -0.4684 -1.3305 1.4236 17372TIP3 OH2 8689 7.980 11.356 0.953 0.0623 1.0872 0.0085 17372TIP3 H1 8690 8.003 11.273 0.913 -0.8120 0.0692 1.5222 17372TIP3 H2 8691 8.059 11.386 0.997 0.4585 1.2097 -0.7842 17373TIP3 OH2 8692 3.272 3.069 2.027 -0.3049 0.0439 0.5524 17373TIP3 H1 8693 3.364 3.043 2.016 -0.7300 -0.6586 -1.8421 17373TIP3 H2 8694 3.226 2.986 2.042 -0.7138 0.2658 0.5307 17374TIP3 OH2 8695 6.256 11.529 0.946 0.1117 -0.0911 0.1450 17374TIP3 H1 8696 6.318 11.536 1.019 -1.4423 0.6278 1.4462 17374TIP3 H2 8697 6.226 11.438 0.949 -1.6363 0.4635 1.9250 17375TIP3 OH2 8698 5.010 10.031 9.136 0.2896 0.0841 -0.9248 17375TIP3 H1 8699 4.985 10.109 9.185 -1.0223 0.5219 -2.1873 17375TIP3 H2 8700 5.016 9.962 9.201 4.1440 1.6369 0.7125 17376TIP3 OH2 8701 6.473 9.871 10.723 -0.3476 -0.3757 0.2734 17376TIP3 H1 8702 6.562 9.902 10.738 0.0802 -1.6703 0.5325 17376TIP3 H2 8703 6.477 9.777 10.740 -1.5164 -0.6513 -0.8034 17377TIP3 OH2 8704 3.123 9.523 4.155 0.7893 0.6150 0.3686 17377TIP3 H1 8705 3.062 9.585 4.196 1.3350 0.6770 1.1030 17377TIP3 H2 8706 3.137 9.456 4.222 -2.4162 -2.2300 -1.5104 17378TIP3 OH2 8707 5.251 1.563 0.167 0.6629 0.1608 -0.4943 17378TIP3 H1 8708 5.303 1.624 0.115 0.8081 0.0204 -0.5130 17378TIP3 H2 8709 5.163 1.567 0.129 1.3019 -1.7434 -2.3036 17379TIP3 OH2 8710 0.440 1.542 9.624 -0.3302 0.0270 0.0083 17379TIP3 H1 8711 0.514 1.487 9.650 -0.2126 0.0112 -0.3513 17379TIP3 H2 8712 0.420 1.514 9.534 -1.7801 -1.0750 0.6282 17380TIP3 OH2 8713 10.683 3.377 12.842 0.5567 -0.3670 -0.5329 17380TIP3 H1 8714 10.627 3.301 12.862 1.0001 -0.6553 -0.3791 17380TIP3 H2 8715 10.705 3.413 12.928 0.5936 -0.2446 -0.5943 17381TIP3 OH2 8716 11.203 11.270 10.397 -0.5998 0.1027 -0.1717 17381TIP3 H1 8717 11.225 11.199 10.457 0.4427 1.3444 0.9972 17381TIP3 H2 8718 11.153 11.228 10.327 -1.2651 -1.5129 1.2084 17382TIP3 OH2 8719 7.085 4.267 4.991 0.0959 -0.7035 -0.2311 17382TIP3 H1 8720 7.160 4.221 5.027 -0.4070 -0.9989 0.4573 17382TIP3 H2 8721 7.098 4.358 5.016 0.6497 -0.6060 -0.8485 17383TIP3 OH2 8722 9.556 4.382 9.700 0.0886 0.0315 -0.2377 17383TIP3 H1 8723 9.588 4.311 9.645 1.1215 0.1473 0.1853 17383TIP3 H2 8724 9.598 4.367 9.785 -3.2002 -1.4841 1.3150 17384TIP3 OH2 8725 9.232 3.972 8.827 0.3477 0.0660 0.5860 17384TIP3 H1 8726 9.147 4.003 8.857 -0.3314 -2.3038 1.3643 17384TIP3 H2 8727 9.293 4.042 8.850 -1.4125 2.0606 -0.4947 17385TIP3 OH2 8728 3.250 6.695 3.679 0.0088 0.1033 0.0715 17385TIP3 H1 8729 3.303 6.640 3.622 0.0960 2.0337 -1.8440 17385TIP3 H2 8730 3.208 6.634 3.739 1.3203 -1.8611 -0.8952 17386TIP3 OH2 8731 8.070 1.534 9.153 -0.3113 0.2096 0.3312 17386TIP3 H1 8732 8.117 1.452 9.167 -1.2258 -0.7977 -1.9848 17386TIP3 H2 8733 8.133 1.603 9.175 1.1990 -1.0941 0.2332 17387TIP3 OH2 8734 7.960 0.938 9.271 0.5247 -0.2287 -0.4036 17387TIP3 H1 8735 7.998 0.944 9.358 0.4975 -0.8996 -0.3381 17387TIP3 H2 8736 7.999 0.860 9.233 1.4328 0.6997 -1.4420 17388TIP3 OH2 8737 7.396 4.681 1.257 -0.2495 0.1512 0.0869 17388TIP3 H1 8738 7.468 4.618 1.260 -1.5215 -1.3312 1.2755 17388TIP3 H2 8739 7.337 4.645 1.190 -1.1048 -0.0996 0.9522 17389TIP3 OH2 8740 10.549 7.851 9.234 0.1864 -0.3466 0.4083 17389TIP3 H1 8741 10.475 7.888 9.282 1.1259 1.7366 0.3796 17389TIP3 H2 8742 10.621 7.850 9.297 0.4720 -1.1520 0.0834 17390TIP3 OH2 8743 11.020 0.710 4.518 0.0855 0.2931 -0.3193 17390TIP3 H1 8744 11.056 0.684 4.603 -2.3258 1.4212 1.1474 17390TIP3 H2 8745 10.926 0.692 4.525 -0.1658 0.2461 -2.8609 17391TIP3 OH2 8746 2.887 8.210 1.724 0.5085 0.2066 0.3655 17391TIP3 H1 8747 2.886 8.135 1.663 -0.6706 1.6668 -1.5464 17391TIP3 H2 8748 2.802 8.205 1.769 -0.5158 1.4919 -1.3058 17392TIP3 OH2 8749 3.753 10.017 10.849 0.2306 -0.1144 -0.2331 17392TIP3 H1 8750 3.754 9.971 10.932 1.4214 -0.4550 -0.4087 17392TIP3 H2 8751 3.834 10.069 10.849 1.2444 -1.5617 -1.9235 17393TIP3 OH2 8752 6.159 7.982 11.914 -0.8970 0.1969 0.0444 17393TIP3 H1 8753 6.193 8.063 11.952 -0.9034 0.0412 0.3891 17393TIP3 H2 8754 6.234 7.923 11.912 -0.3442 0.8983 -2.2139 17394TIP3 OH2 8755 7.816 6.311 3.416 -0.8506 0.4358 0.4080 17394TIP3 H1 8756 7.819 6.392 3.469 1.5261 0.4473 0.3551 17394TIP3 H2 8757 7.801 6.242 3.480 0.9679 0.5624 1.0332 17395TIP3 OH2 8758 10.932 0.483 11.353 0.4667 0.2278 0.0334 17395TIP3 H1 8759 10.991 0.419 11.392 -1.0218 -2.5954 -2.0133 17395TIP3 H2 8760 10.857 0.485 11.412 0.2427 -0.4344 -0.2223 17396TIP3 OH2 8761 4.659 3.796 8.724 0.2647 -0.5574 0.2838 17396TIP3 H1 8762 4.741 3.803 8.772 0.1863 -1.2355 0.5253 17396TIP3 H2 8763 4.679 3.832 8.638 0.2788 1.1211 0.9489 17397TIP3 OH2 8764 2.556 7.008 2.249 -0.2369 -0.0022 -0.7419 17397TIP3 H1 8765 2.649 6.987 2.245 -0.2749 -0.5344 0.7572 17397TIP3 H2 8766 2.553 7.096 2.285 -0.3353 -0.2643 -0.1057 17398TIP3 OH2 8767 8.033 9.691 9.327 -0.4254 0.7113 0.6256 17398TIP3 H1 8768 8.066 9.714 9.241 -0.3396 -2.5302 -0.3424 17398TIP3 H2 8769 7.940 9.672 9.313 -0.8627 1.9204 1.6721 17399TIP3 OH2 8770 9.974 5.407 0.220 -0.7519 0.5157 0.2851 17399TIP3 H1 8771 10.004 5.321 0.191 1.0560 0.8110 1.1093 17399TIP3 H2 8772 9.929 5.391 0.303 -0.5775 0.3376 0.3457 17400TIP3 OH2 8773 1.794 10.556 9.207 -0.3513 -0.6216 -0.2954 17400TIP3 H1 8774 1.857 10.511 9.263 -0.8050 -0.3619 0.4303 17400TIP3 H2 8775 1.847 10.618 9.156 -0.1859 0.6786 1.3857 17401TIP3 OH2 8776 3.263 7.806 0.370 -0.7013 0.5097 0.0283 17401TIP3 H1 8777 3.208 7.813 0.292 -1.5191 1.8316 0.6996 17401TIP3 H2 8778 3.255 7.891 0.413 0.8470 0.2762 0.8307 17402TIP3 OH2 8779 0.759 0.900 4.045 -0.4679 -0.2478 -0.8094 17402TIP3 H1 8780 0.851 0.926 4.056 0.7106 -4.1256 0.0004 17402TIP3 H2 8781 0.714 0.940 4.120 0.4302 1.8456 -1.3015 17403TIP3 OH2 8782 6.717 11.049 1.519 0.4795 -0.2361 0.5134 17403TIP3 H1 8783 6.755 11.106 1.586 3.0934 1.1882 -1.9163 17403TIP3 H2 8784 6.656 11.106 1.472 -1.4620 -1.2698 1.6737 17404TIP3 OH2 8785 3.154 4.435 1.683 -0.0276 -0.0619 -0.1822 17404TIP3 H1 8786 3.240 4.469 1.655 -0.9542 0.7038 -2.4000 17404TIP3 H2 8787 3.123 4.499 1.747 1.6282 -1.1404 1.8034 17405TIP3 OH2 8788 3.754 5.165 2.159 0.1508 0.6575 -0.4334 17405TIP3 H1 8789 3.731 5.100 2.093 -0.2021 0.3916 -0.0518 17405TIP3 H2 8790 3.713 5.134 2.239 -1.5178 2.2535 -0.6071 17406TIP3 OH2 8791 5.418 2.351 2.266 -0.0314 0.0539 0.1787 17406TIP3 H1 8792 5.429 2.331 2.173 -0.9382 0.8073 -0.1062 17406TIP3 H2 8793 5.491 2.307 2.309 0.4610 -0.2135 -0.9029 17407TIP3 OH2 8794 0.246 10.522 2.213 0.9338 -0.3877 -0.1201 17407TIP3 H1 8795 0.299 10.562 2.144 -0.0439 0.3605 -0.4588 17407TIP3 H2 8796 0.268 10.429 2.209 2.0082 -0.1371 -0.4315 17408TIP3 OH2 8797 8.184 0.920 3.088 -0.1964 0.7521 0.0921 17408TIP3 H1 8798 8.119 0.953 3.150 -0.7487 0.7952 -0.5079 17408TIP3 H2 8799 8.166 0.966 3.007 1.0148 1.2543 0.0863 17409TIP3 OH2 8800 9.061 0.982 10.132 -0.4269 0.0655 -0.1136 17409TIP3 H1 8801 9.003 0.954 10.203 -1.0905 0.2565 -0.5674 17409TIP3 H2 8802 9.107 1.058 10.166 -0.7109 0.1313 0.1220 17410TIP3 OH2 8803 2.026 8.773 10.459 0.1452 -0.0893 -0.3041 17410TIP3 H1 8804 2.025 8.830 10.382 -1.1051 -0.7359 -0.8026 17410TIP3 H2 8805 2.108 8.795 10.504 -0.6710 2.6617 -0.0084 17411TIP3 OH2 8806 5.882 6.098 10.920 0.0470 0.2354 -0.2447 17411TIP3 H1 8807 5.891 6.127 11.010 -1.5979 -0.8799 0.3262 17411TIP3 H2 8808 5.972 6.079 10.892 0.6510 1.2443 0.8994 17412TIP3 OH2 8809 8.473 11.019 12.016 0.1116 -0.2032 0.4280 17412TIP3 H1 8810 8.392 11.012 11.965 0.0541 1.3654 0.2600 17412TIP3 H2 8811 8.479 11.112 12.038 2.1587 -0.1939 -0.0152 17413TIP3 OH2 8812 2.046 10.426 11.963 0.0312 0.2693 0.2312 17413TIP3 H1 8813 2.024 10.351 12.017 -0.3621 -0.2489 -0.6158 17413TIP3 H2 8814 2.038 10.394 11.873 -0.6157 1.4456 -0.1576 17414TIP3 OH2 8815 0.865 3.626 11.283 -0.0135 0.6571 0.3841 17414TIP3 H1 8816 0.781 3.666 11.307 -0.0087 0.5244 0.6241 17414TIP3 H2 8817 0.931 3.687 11.317 0.0207 -0.1572 1.8834 17415TIP3 OH2 8818 4.590 0.378 1.925 0.4317 0.1429 0.5329 17415TIP3 H1 8819 4.500 0.384 1.955 0.7068 0.3703 1.3587 17415TIP3 H2 8820 4.639 0.349 2.003 0.8105 -1.7808 -0.3692 17416TIP3 OH2 8821 6.218 1.396 1.473 0.1943 0.4152 -0.0491 17416TIP3 H1 8822 6.244 1.449 1.397 2.3016 -1.0169 -0.4115 17416TIP3 H2 8823 6.172 1.322 1.436 2.0211 -0.7620 -0.0839 17417TIP3 OH2 8824 10.292 2.722 3.501 0.7326 0.0626 0.3544 17417TIP3 H1 8825 10.239 2.756 3.573 0.6770 1.8880 -0.4920 17417TIP3 H2 8826 10.240 2.740 3.423 2.2300 1.2160 -0.4285 17418TIP3 OH2 8827 11.296 4.814 8.494 0.0681 0.4156 -0.7703 17418TIP3 H1 8828 11.228 4.869 8.455 -0.0521 1.6254 1.0272 17418TIP3 H2 8829 11.367 4.875 8.515 -0.6635 0.3440 2.6644 17419TIP3 OH2 8830 7.215 7.453 0.858 -0.0197 0.0522 -0.8339 17419TIP3 H1 8831 7.161 7.524 0.892 0.8885 0.8906 -1.0994 17419TIP3 H2 8832 7.159 7.375 0.864 -1.4616 0.9829 -1.6252 17420TIP3 OH2 8833 0.086 8.692 10.360 -0.1890 -0.0558 0.3412 17420TIP3 H1 8834 0.122 8.776 10.390 0.2235 -0.4266 0.8897 17420TIP3 H2 8835 0.118 8.628 10.423 0.3013 -0.7771 -0.6129 17421TIP3 OH2 8836 0.314 3.360 10.625 -0.5791 -0.0509 -0.2437 17421TIP3 H1 8837 0.231 3.399 10.651 -0.4990 0.3674 -0.6195 17421TIP3 H2 8838 0.294 3.313 10.544 -0.6797 -0.8222 0.2097 17422TIP3 OH2 8839 11.624 5.042 12.463 0.6911 -0.1808 0.2025 17422TIP3 H1 8840 11.614 5.136 12.478 -1.6521 -0.1436 -1.0846 17422TIP3 H2 8841 11.663 5.035 12.376 2.0304 -0.4264 0.8038 17423TIP3 OH2 8842 1.853 6.346 10.027 0.4658 -0.0524 -0.3204 17423TIP3 H1 8843 1.764 6.313 10.035 0.2290 0.6310 -0.0993 17423TIP3 H2 8844 1.855 6.391 9.942 0.1969 1.1255 0.2796 17424TIP3 OH2 8845 6.679 3.282 12.592 0.2572 -0.2197 0.2415 17424TIP3 H1 8846 6.599 3.243 12.557 -0.0602 -0.2212 0.9547 17424TIP3 H2 8847 6.650 3.331 12.669 0.9667 -0.3507 0.5982 17425TIP3 OH2 8848 7.286 4.821 8.114 -0.2895 -1.0958 -0.0171 17425TIP3 H1 8849 7.249 4.866 8.038 0.6362 0.9580 0.6790 17425TIP3 H2 8850 7.210 4.786 8.161 -1.1433 0.6044 -0.0798 17426TIP3 OH2 8851 7.248 9.825 3.835 0.0409 -0.3302 -0.1829 17426TIP3 H1 8852 7.323 9.787 3.880 0.6865 0.0926 -0.8719 17426TIP3 H2 8853 7.198 9.749 3.804 0.0653 -0.6141 0.4649 17427TIP3 OH2 8854 8.995 9.398 8.707 0.4679 -0.7476 -0.3051 17427TIP3 H1 8855 8.971 9.323 8.653 1.4028 -1.6753 0.5202 17427TIP3 H2 8856 8.951 9.382 8.790 0.6657 -0.3805 -0.1275 17428TIP3 OH2 8857 4.036 0.163 4.818 0.2176 -0.0356 0.0142 17428TIP3 H1 8858 3.942 0.179 4.814 0.0051 -1.0493 0.5862 17428TIP3 H2 8859 4.073 0.245 4.850 -0.2727 0.9456 -1.8007 17429TIP3 OH2 8860 3.268 9.830 0.186 -0.1263 0.3631 -0.3330 17429TIP3 H1 8861 3.363 9.845 0.194 -0.2774 0.5264 1.9727 17429TIP3 H2 8862 3.236 9.904 0.135 0.8461 0.9618 -0.1047 17430TIP3 OH2 8863 10.895 5.062 9.104 0.6940 0.0716 0.9290 17430TIP3 H1 8864 10.919 4.984 9.154 -0.1131 -0.3673 0.6465 17430TIP3 H2 8865 10.814 5.092 9.145 0.8373 0.5849 0.8394 17431TIP3 OH2 8866 9.994 2.557 11.322 0.2000 0.1712 0.3556 17431TIP3 H1 8867 9.919 2.615 11.340 0.4323 0.1955 1.2899 17431TIP3 H2 8868 10.052 2.569 11.397 0.5755 -0.7654 0.2289 17432TIP3 OH2 8869 7.715 4.989 1.286 0.3489 -0.4224 -0.0237 17432TIP3 H1 8870 7.717 5.012 1.193 -0.6604 -1.4553 -0.3219 17432TIP3 H2 8871 7.780 5.046 1.326 0.0049 0.8253 -1.1791 17433TIP3 OH2 8872 6.332 10.169 11.339 -0.4532 -0.2799 0.4158 17433TIP3 H1 8873 6.405 10.107 11.337 0.8374 1.1622 0.7896 17433TIP3 H2 8874 6.304 10.169 11.431 1.0619 1.3029 0.9390 17434TIP3 OH2 8875 4.435 11.346 1.987 0.1235 0.0029 -0.3443 17434TIP3 H1 8876 4.359 11.374 1.936 0.7388 2.1877 -0.1620 17434TIP3 H2 8877 4.398 11.297 2.060 -1.0889 0.5503 -0.5659 17435TIP3 OH2 8878 10.502 11.672 4.383 -0.4593 0.1265 -0.2517 17435TIP3 H1 8879 10.462 11.606 4.440 3.4931 -1.3809 1.1051 17435TIP3 H2 8880 10.547 11.731 4.443 0.1066 1.2017 -1.6847 17436TIP3 OH2 8881 11.507 3.045 2.586 -0.2094 0.1338 0.5944 17436TIP3 H1 8882 11.423 3.001 2.593 -0.2841 0.3779 1.2992 17436TIP3 H2 8883 11.492 3.132 2.623 0.3465 0.1838 0.7158 17437TIP3 OH2 8884 6.314 8.087 9.263 0.0690 0.2538 0.7919 17437TIP3 H1 8885 6.244 8.096 9.198 2.5740 1.2358 -1.9599 17437TIP3 H2 8886 6.306 7.997 9.295 -0.6467 -0.6247 -1.6691 17438TIP3 OH2 8887 8.543 11.830 13.047 -0.2444 0.2953 -0.1371 17438TIP3 H1 8888 8.452 11.844 13.072 -0.2543 1.5232 -0.7810 17438TIP3 H2 8889 8.554 11.735 13.047 -0.6646 0.1397 2.8903 17439TIP3 OH2 8890 0.498 8.641 3.866 -0.4361 0.6042 0.0072 17439TIP3 H1 8891 0.591 8.632 3.845 -0.5237 -0.3310 -0.0186 17439TIP3 H2 8892 0.484 8.735 3.875 0.6116 0.7274 0.4595 17440TIP3 OH2 8893 3.688 0.851 1.025 0.0756 0.4240 0.3608 17440TIP3 H1 8894 3.730 0.773 1.061 0.5330 0.1730 -0.6763 17440TIP3 H2 8895 3.749 0.922 1.046 -0.0621 0.4219 0.7915 17441TIP3 OH2 8896 10.080 2.678 3.328 -0.7124 -0.5816 0.2046 17441TIP3 H1 8897 10.000 2.654 3.281 0.0515 -2.3866 -0.2647 17441TIP3 H2 8898 10.151 2.658 3.266 0.2137 -1.2188 1.4371 17442TIP3 OH2 8899 2.791 9.603 4.425 0.1312 -0.6524 -0.3157 17442TIP3 H1 8900 2.761 9.554 4.501 2.4789 -0.3976 0.8777 17442TIP3 H2 8901 2.807 9.691 4.458 0.6383 -0.3887 -1.2258 17443TIP3 OH2 8902 11.179 5.456 1.004 -0.2217 0.3842 0.9248 17443TIP3 H1 8903 11.163 5.433 1.096 -0.2800 0.2955 0.8926 17443TIP3 H2 8904 11.136 5.387 0.954 -0.3028 0.5058 0.8270 17444TIP3 OH2 8905 5.784 2.488 12.049 -0.7261 -0.8955 0.9607 17444TIP3 H1 8906 5.832 2.556 12.097 -0.5943 0.9811 -1.6581 17444TIP3 H2 8907 5.695 2.522 12.042 -0.6844 -1.0314 -0.2986 17445TIP3 OH2 8908 9.459 5.937 12.543 0.4523 -0.0024 -0.1721 17445TIP3 H1 8909 9.535 5.947 12.485 0.4922 0.9622 0.0159 17445TIP3 H2 8910 9.491 5.881 12.614 1.4480 1.4837 0.6145 17446TIP3 OH2 8911 6.303 11.217 11.367 -0.1308 0.1139 -0.0372 17446TIP3 H1 8912 6.321 11.252 11.279 -0.6103 -0.1037 -0.2250 17446TIP3 H2 8913 6.390 11.205 11.406 0.0581 2.6486 0.5018 17447TIP3 OH2 8914 10.309 7.641 8.750 0.0993 0.4676 0.1895 17447TIP3 H1 8915 10.331 7.711 8.811 0.3706 1.3809 -0.9194 17447TIP3 H2 8916 10.345 7.670 8.666 -0.9648 -0.3622 -0.5874 17448TIP3 OH2 8917 6.154 1.445 9.868 0.1585 0.1667 0.1516 17448TIP3 H1 8918 6.099 1.515 9.834 0.0996 1.1408 2.1245 17448TIP3 H2 8919 6.092 1.376 9.893 -0.0285 0.5529 0.7662 17449TIP3 OH2 8920 9.757 2.019 10.747 -0.6757 0.4905 0.2297 17449TIP3 H1 8921 9.699 1.948 10.720 -1.3449 1.0168 0.2627 17449TIP3 H2 8922 9.798 1.986 10.827 1.5044 -1.1759 -1.4265 17450TIP3 OH2 8923 2.078 3.324 1.397 0.5791 -0.0418 0.3350 17450TIP3 H1 8924 2.172 3.339 1.400 0.3508 1.5284 0.4240 17450TIP3 H2 8925 2.044 3.368 1.476 -0.1330 -1.4219 0.8289 17451TIP3 OH2 8926 6.178 5.732 10.869 0.1123 0.0516 -0.1666 17451TIP3 H1 8927 6.161 5.740 10.963 2.0950 -0.4993 0.2999 17451TIP3 H2 8928 6.093 5.718 10.830 -0.5319 -2.2933 1.8492 17452TIP3 OH2 8929 3.133 11.005 1.464 0.1788 0.3352 0.0359 17452TIP3 H1 8930 3.165 11.019 1.375 -1.0886 1.1983 -0.3191 17452TIP3 H2 8931 3.084 10.923 1.459 1.4661 -0.4909 0.3600 17453TIP3 OH2 8932 2.609 5.835 10.230 -0.2680 -0.5342 0.3851 17453TIP3 H1 8933 2.531 5.822 10.177 0.6851 1.6740 -1.7499 17453TIP3 H2 8934 2.577 5.834 10.320 -2.6320 -0.3428 -0.3808 17454TIP3 OH2 8935 1.091 8.006 0.141 -0.0068 -0.0115 0.4214 17454TIP3 H1 8936 1.035 8.072 0.181 0.8954 0.5135 0.8677 17454TIP3 H2 8937 1.155 7.985 0.210 0.9456 0.1491 -0.3860 17455TIP3 OH2 8938 8.115 7.404 0.222 0.2869 -0.3615 -0.1340 17455TIP3 H1 8939 8.209 7.389 0.229 0.4779 0.9964 0.5168 17455TIP3 H2 8940 8.101 7.431 0.132 0.1886 -2.5107 -0.8241 17456TIP3 OH2 8941 11.227 1.109 12.178 0.2246 -0.6853 0.0657 17456TIP3 H1 8942 11.206 1.177 12.114 -1.3721 -0.1296 1.1244 17456TIP3 H2 8943 11.262 1.037 12.125 0.9337 0.5385 -1.1842 17457TIP3 OH2 8944 11.378 3.320 10.805 0.1575 -0.0158 0.1162 17457TIP3 H1 8945 11.442 3.274 10.751 -0.7662 -0.4867 -0.6091 17457TIP3 H2 8946 11.296 3.275 10.788 -0.5335 1.1070 0.3783 17458TIP3 OH2 8947 7.406 10.234 11.989 0.5357 -0.3579 -0.1018 17458TIP3 H1 8948 7.379 10.160 12.044 2.2624 0.9422 2.7593 17458TIP3 H2 8949 7.443 10.194 11.911 -0.3626 -2.4136 0.4429 17459TIP3 OH2 8950 6.644 9.384 1.849 -0.4875 0.3338 0.5605 17459TIP3 H1 8951 6.625 9.391 1.755 -0.3674 -1.2004 0.3913 17459TIP3 H2 8952 6.562 9.406 1.892 -0.0908 2.7753 0.1911 17460TIP3 OH2 8953 11.702 8.688 9.585 -0.0829 -0.2599 -0.4453 17460TIP3 H1 8954 11.707 8.641 9.667 0.1023 -0.8984 -0.8190 17460TIP3 H2 8955 11.636 8.755 9.600 1.1418 0.7509 0.7767 17461TIP3 OH2 8956 6.284 8.305 4.966 0.4885 -0.2680 -0.2117 17461TIP3 H1 8957 6.273 8.210 4.960 -0.6768 -0.1726 0.2633 17461TIP3 H2 8958 6.362 8.316 5.021 0.5218 -0.9398 -0.1118 17462TIP3 OH2 8959 6.789 10.505 3.162 0.0174 -0.2667 -0.4770 17462TIP3 H1 8960 6.827 10.507 3.074 0.5695 1.1375 -0.2323 17462TIP3 H2 8961 6.848 10.449 3.212 0.3904 -0.0801 -0.7038 17463TIP3 OH2 8962 10.967 6.251 11.121 0.2777 -0.4679 0.0144 17463TIP3 H1 8963 10.898 6.262 11.187 1.0102 0.9809 0.5851 17463TIP3 H2 8964 10.922 6.213 11.045 -1.0838 0.1206 0.4964 17464TIP3 OH2 8965 8.098 8.608 11.854 -0.3873 0.3850 0.7412 17464TIP3 H1 8966 8.082 8.514 11.860 0.0719 0.1850 -0.8587 17464TIP3 H2 8967 8.015 8.648 11.879 -0.2284 -0.3878 2.6509 17465TIP3 OH2 8968 1.616 0.040 8.706 -0.2936 -0.6858 0.3132 17465TIP3 H1 8969 1.621 0.063 8.613 0.7800 -2.9874 -0.2753 17465TIP3 H2 8970 1.708 0.026 8.732 -0.6755 -1.4451 1.3289 17466TIP3 OH2 8971 5.469 4.544 3.214 0.5163 -0.5553 -0.2009 17466TIP3 H1 8972 5.561 4.541 3.186 0.8351 1.4799 0.4375 17466TIP3 H2 8973 5.422 4.492 3.149 1.8229 0.2403 -1.8510 17467TIP3 OH2 8974 1.774 0.504 12.449 -0.2930 -0.1529 0.0439 17467TIP3 H1 8975 1.795 0.574 12.388 1.0233 -0.8151 -0.3033 17467TIP3 H2 8976 1.811 0.533 12.533 0.8506 -0.6925 -0.2497 17468TIP3 OH2 8977 6.727 0.890 0.784 0.0774 -0.3753 0.1801 17468TIP3 H1 8978 6.736 0.855 0.872 1.0332 0.2640 0.3559 17468TIP3 H2 8979 6.679 0.823 0.736 -1.6685 -0.1459 1.5110 17469TIP3 OH2 8980 0.801 0.437 11.080 -0.4222 -0.0719 0.3941 17469TIP3 H1 8981 0.706 0.449 11.087 -0.5969 -1.4353 0.6353 17469TIP3 H2 8982 0.814 0.397 10.994 -0.0743 0.0547 0.3879 17470TIP3 OH2 8983 5.492 6.453 10.890 0.3139 -0.2104 -0.8325 17470TIP3 H1 8984 5.574 6.501 10.879 0.7022 -0.7350 -0.2537 17470TIP3 H2 8985 5.519 6.362 10.905 -0.3447 -0.2897 -0.0511 17471TIP3 OH2 8986 2.930 3.323 10.183 -0.2045 0.4990 -0.2664 17471TIP3 H1 8987 2.979 3.399 10.151 -0.7745 0.6941 -0.7078 17471TIP3 H2 8988 2.980 3.292 10.258 -0.1235 1.4925 0.1113 17472TIP3 OH2 8989 10.892 9.735 10.532 -0.2998 -0.6520 0.0882 17472TIP3 H1 8990 10.888 9.639 10.534 -0.4916 -0.6349 1.6965 17472TIP3 H2 8991 10.985 9.755 10.545 -0.5103 -0.6161 1.6682 17473TIP3 OH2 8992 10.423 6.126 9.125 0.2361 -0.1883 -0.1153 17473TIP3 H1 8993 10.347 6.142 9.181 1.5570 0.3893 1.6242 17473TIP3 H2 8994 10.442 6.212 9.086 2.2434 0.7210 2.5437 17474TIP3 OH2 8995 3.549 7.342 4.646 0.0563 0.0469 0.2912 17474TIP3 H1 8996 3.611 7.392 4.700 -0.9016 -0.4966 1.9478 17474TIP3 H2 8997 3.546 7.256 4.686 -3.1700 0.5788 1.4945 17475TIP3 OH2 8998 5.728 10.656 3.995 -0.6963 -0.5031 0.2887 17475TIP3 H1 8999 5.684 10.687 3.915 -0.5603 -0.8297 0.0836 17475TIP3 H2 9000 5.704 10.564 4.001 -1.5334 -0.2362 1.1906 17476TIP3 OH2 9001 1.548 7.993 1.956 0.3638 -0.4279 -0.4826 17476TIP3 H1 9002 1.543 8.072 2.011 0.3551 -0.6648 -0.1409 17476TIP3 H2 9003 1.598 7.931 2.009 -0.4274 -0.9718 -0.3700 17477TIP3 OH2 9004 0.600 6.830 1.983 -0.0061 -0.5545 0.5071 17477TIP3 H1 9005 0.525 6.885 1.961 -0.5033 -0.8968 1.3057 17477TIP3 H2 9006 0.563 6.756 2.031 0.7962 -0.9401 0.5535 17478TIP3 OH2 9007 7.041 4.456 0.904 0.0634 -0.2309 -0.6632 17478TIP3 H1 9008 6.983 4.480 0.976 -0.1011 0.8225 -1.1286 17478TIP3 H2 9009 7.001 4.497 0.827 1.9378 1.3735 -0.8549 17479TIP3 OH2 9010 2.428 5.880 1.909 0.0889 0.1384 -0.2546 17479TIP3 H1 9011 2.429 5.813 1.840 -0.0221 0.9009 -1.0112 17479TIP3 H2 9012 2.502 5.937 1.887 -0.9677 1.3685 -0.7495 17480TIP3 OH2 9013 2.701 2.147 10.508 0.1530 0.0886 -0.1133 17480TIP3 H1 9014 2.704 2.191 10.593 -1.0383 1.1362 -0.5773 17480TIP3 H2 9015 2.644 2.072 10.522 0.2968 0.0207 0.1124 17481TIP3 OH2 9016 10.937 6.020 12.208 -0.2530 0.2874 0.3771 17481TIP3 H1 9017 10.893 5.958 12.150 0.1828 0.1454 0.1938 17481TIP3 H2 9018 10.883 6.099 12.204 -0.4903 0.1154 0.1542 17482TIP3 OH2 9019 10.518 10.061 10.041 0.0878 -0.3949 0.3996 17482TIP3 H1 9020 10.532 10.155 10.027 -0.2049 -0.5385 -1.0047 17482TIP3 H2 9021 10.511 10.025 9.953 -0.0624 -1.7042 0.9307 17483TIP3 OH2 9022 4.354 1.012 9.648 -0.7213 -0.6493 -0.0026 17483TIP3 H1 9023 4.448 1.010 9.633 -0.4292 1.6547 1.0585 17483TIP3 H2 9024 4.328 0.920 9.652 1.1321 -1.3373 -2.1401 17484TIP3 OH2 9025 6.970 4.190 1.059 0.3041 0.0872 -0.0801 17484TIP3 H1 9026 6.994 4.198 0.967 -0.5484 -1.3248 -0.4472 17484TIP3 H2 9027 6.972 4.280 1.092 0.8421 0.5857 -1.4096 17485TIP3 OH2 9028 6.768 6.196 0.549 -0.0338 0.2960 0.2482 17485TIP3 H1 9029 6.857 6.189 0.515 -0.2134 -0.4332 -0.0981 17485TIP3 H2 9030 6.739 6.283 0.524 1.0290 1.0437 1.4868 17486TIP3 OH2 9031 10.187 2.469 12.488 0.0841 0.2733 -0.2910 17486TIP3 H1 9032 10.276 2.486 12.457 0.5579 -0.6118 0.5404 17486TIP3 H2 9033 10.198 2.444 12.580 -1.2668 2.7889 0.6652 17487TIP3 OH2 9034 8.393 4.536 2.005 0.0800 -0.3590 -0.3247 17487TIP3 H1 9035 8.478 4.512 1.967 0.0994 -0.2891 -0.3247 17487TIP3 H2 9036 8.410 4.540 2.099 -0.1396 -1.2438 -0.2424 17488TIP3 OH2 9037 9.678 6.823 10.871 -0.2336 0.7675 0.0602 17488TIP3 H1 9038 9.736 6.834 10.947 -0.0420 0.0032 0.0372 17488TIP3 H2 9039 9.601 6.779 10.906 0.4546 -0.8998 -0.4107 17489TIP3 OH2 9040 1.987 4.416 12.811 0.7324 -0.4473 -0.0697 17489TIP3 H1 9041 1.996 4.462 12.728 0.5142 -0.9067 -0.3487 17489TIP3 H2 9042 1.938 4.476 12.867 -0.2362 -0.6564 -0.6827 17490TIP3 OH2 9043 9.668 0.910 3.532 0.2376 0.5070 -0.4833 17490TIP3 H1 9044 9.611 0.986 3.516 -0.4879 0.3661 1.2554 17490TIP3 H2 9045 9.703 0.889 3.445 -0.1848 2.3107 -1.1430 17491TIP3 OH2 9046 9.706 3.383 11.716 0.1920 0.2140 0.3643 17491TIP3 H1 9047 9.629 3.400 11.770 -0.5018 -0.0458 -0.5333 17491TIP3 H2 9048 9.737 3.297 11.744 -0.4434 -0.1275 0.0301 17492TIP3 OH2 9049 5.694 6.215 3.622 -0.3447 -0.2705 -0.0370 17492TIP3 H1 9050 5.776 6.248 3.658 0.5388 -2.1208 -0.2255 17492TIP3 H2 9051 5.634 6.289 3.627 1.8030 1.6908 -1.5501 17493TIP3 OH2 9052 7.342 8.349 11.411 0.0915 0.1687 0.2666 17493TIP3 H1 9053 7.344 8.324 11.503 1.5424 -0.0879 0.1869 17493TIP3 H2 9054 7.306 8.438 11.411 0.3607 0.2850 1.1036 17494TIP3 OH2 9055 11.404 0.406 12.299 0.0457 0.0705 0.0779 17494TIP3 H1 9056 11.404 0.464 12.376 -0.4051 0.8793 -0.5205 17494TIP3 H2 9057 11.374 0.322 12.332 -1.1817 0.6931 0.5872 17495TIP3 OH2 9058 6.375 3.444 3.699 -0.3488 -0.4451 0.3030 17495TIP3 H1 9059 6.437 3.375 3.674 -0.8949 -2.0065 2.9464 17495TIP3 H2 9060 6.291 3.399 3.705 -1.3582 1.1652 -0.9167 17496TIP3 OH2 9061 2.777 11.145 1.191 -0.0156 0.0131 0.4996 17496TIP3 H1 9062 2.763 11.052 1.171 0.6601 0.2714 -1.4693 17496TIP3 H2 9063 2.871 11.158 1.175 -0.0296 0.9631 1.1287 17497TIP3 OH2 9064 2.511 5.773 9.159 -0.2698 -0.5055 -0.2053 17497TIP3 H1 9065 2.453 5.745 9.087 0.5681 -1.1179 -0.6539 17497TIP3 H2 9066 2.598 5.775 9.120 0.2766 -1.3905 0.9510 17498TIP3 OH2 9067 11.560 1.060 12.278 -0.4389 -0.2470 0.1564 17498TIP3 H1 9068 11.592 1.029 12.193 3.0239 0.8635 0.9055 17498TIP3 H2 9069 11.629 1.037 12.340 -0.6576 3.0702 1.8522 17499TIP3 OH2 9070 8.428 11.044 1.288 0.4165 -0.3658 0.0604 17499TIP3 H1 9071 8.489 11.117 1.278 -1.6343 1.4349 -0.0561 17499TIP3 H2 9072 8.408 11.018 1.198 0.6360 -0.6328 0.0883 17500TIP3 OH2 9073 8.216 8.494 3.494 -0.0194 -0.0836 0.1170 17500TIP3 H1 9074 8.284 8.559 3.477 -1.0001 0.8356 -0.4595 17500TIP3 H2 9075 8.228 8.428 3.425 0.4148 -0.0403 0.1474 17501TIP3 OH2 9076 9.050 10.582 9.322 0.0694 -0.2167 0.0539 17501TIP3 H1 9077 9.093 10.497 9.311 -1.6793 -1.1157 -0.1068 17501TIP3 H2 9078 9.097 10.640 9.262 0.7820 -1.2557 -0.4281 17502TIP3 OH2 9079 8.485 6.172 2.674 -0.5649 -0.2238 -0.1536 17502TIP3 H1 9080 8.423 6.236 2.640 0.8531 1.2518 -0.0947 17502TIP3 H2 9081 8.527 6.136 2.597 0.1212 0.4974 -0.1334 17503TIP3 OH2 9082 0.605 7.256 0.695 -0.4362 0.2969 0.0002 17503TIP3 H1 9083 0.572 7.183 0.747 -2.5538 2.7910 2.4512 17503TIP3 H2 9084 0.551 7.330 0.720 2.4351 3.0883 -1.3484 17504TIP3 OH2 9085 6.042 6.650 11.599 0.3028 -0.2952 0.9189 17504TIP3 H1 9086 6.015 6.715 11.535 -0.2008 -0.2756 1.1500 17504TIP3 H2 9087 6.024 6.691 11.684 -0.8193 -1.0576 1.0724 17505TIP3 OH2 9088 10.955 2.873 2.617 0.6240 -0.1633 0.2586 17505TIP3 H1 9089 10.896 2.846 2.547 -0.0828 0.5307 0.5784 17505TIP3 H2 9090 10.967 2.967 2.604 1.3392 -0.2200 0.4446 17506TIP3 OH2 9091 4.900 2.226 10.304 -0.2172 -0.5451 0.3368 17506TIP3 H1 9092 4.838 2.191 10.367 -1.6734 -1.8365 -1.6651 17506TIP3 H2 9093 4.878 2.182 10.222 -0.0024 2.6875 -1.6591 17507TIP3 OH2 9094 8.333 8.022 13.119 -0.3773 0.1770 0.4322 17507TIP3 H1 9095 8.315 7.940 13.073 0.2619 0.4167 -0.2721 17507TIP3 H2 9096 8.387 7.997 13.194 0.3219 0.0178 -0.1162 17508TIP3 OH2 9097 0.184 5.055 10.915 0.0655 0.2993 -0.2553 17508TIP3 H1 9098 0.273 5.027 10.934 -0.0389 0.2772 0.1971 17508TIP3 H2 9099 0.192 5.147 10.890 0.1961 0.3358 -0.0749 17509TIP3 OH2 9100 0.602 4.003 8.889 -0.0125 -0.0534 -0.1953 17509TIP3 H1 9101 0.653 3.924 8.907 0.0603 0.1181 0.3845 17509TIP3 H2 9102 0.638 4.068 8.949 -1.4777 -0.1676 0.8638 17510TIP3 OH2 9103 4.288 4.688 12.755 -0.0401 -0.2545 0.2158 17510TIP3 H1 9104 4.366 4.692 12.811 -0.0231 -0.3577 0.2008 17510TIP3 H2 9105 4.312 4.739 12.678 0.7514 -1.8650 -0.6753 17511TIP3 OH2 9106 2.864 9.077 13.197 0.4667 0.1583 0.1257 17511TIP3 H1 9107 2.817 9.012 13.145 2.2419 0.4236 -1.9719 17511TIP3 H2 9108 2.803 9.151 13.203 -0.0062 -0.0827 -1.1971 17512TIP3 OH2 9109 5.927 9.894 5.218 -0.2542 0.5359 -0.4594 17512TIP3 H1 9110 6.010 9.863 5.254 -1.0763 -0.5165 0.6260 17512TIP3 H2 9111 5.926 9.987 5.239 -0.5442 0.0407 2.0935 17513TIP3 OH2 9112 5.228 0.399 1.038 0.2694 -0.2038 0.0997 17513TIP3 H1 9113 5.265 0.349 0.965 -0.3387 -1.5846 0.7044 17513TIP3 H2 9114 5.303 0.422 1.092 0.5904 -0.1805 -0.3510 17514TIP3 OH2 9115 5.711 4.408 3.046 -0.1373 0.3659 -0.3216 17514TIP3 H1 9116 5.725 4.502 3.040 1.6448 0.2277 0.9435 17514TIP3 H2 9117 5.705 4.379 2.955 1.6417 1.4048 -0.8173 17515TIP3 OH2 9118 1.666 4.353 11.758 -0.5745 0.9539 -0.0433 17515TIP3 H1 9119 1.605 4.353 11.684 -0.3236 -0.4461 -0.2679 17515TIP3 H2 9120 1.611 4.342 11.835 -0.8254 2.3007 0.0080 17516TIP3 OH2 9121 7.566 7.742 10.747 0.1894 0.1988 -0.6971 17516TIP3 H1 9122 7.609 7.774 10.826 -2.9500 1.5555 0.6318 17516TIP3 H2 9123 7.569 7.647 10.754 -0.7788 0.2786 1.5618 17517TIP3 OH2 9124 5.550 8.518 8.571 0.6833 -0.0662 -0.1214 17517TIP3 H1 9125 5.535 8.570 8.491 -0.9718 1.0033 0.7991 17517TIP3 H2 9126 5.623 8.561 8.614 2.4554 -1.4336 -1.6320 17518TIP3 OH2 9127 4.121 6.525 9.389 0.1490 -0.1931 0.0543 17518TIP3 H1 9128 4.057 6.595 9.400 -0.5981 -1.0553 1.6412 17518TIP3 H2 9129 4.195 6.567 9.345 -1.6205 0.7295 -2.2483 17519TIP3 OH2 9130 4.819 8.810 10.955 0.1778 -0.0019 0.0528 17519TIP3 H1 9131 4.882 8.831 10.887 1.2316 -0.5418 0.8423 17519TIP3 H2 9132 4.814 8.715 10.954 1.7043 -0.1445 2.0284 17520TIP3 OH2 9133 1.766 10.813 2.112 -0.3681 0.1390 -0.7529 17520TIP3 H1 9134 1.771 10.769 2.197 -1.3257 0.5404 -0.4715 17520TIP3 H2 9135 1.685 10.864 2.116 -1.3526 -1.1674 -2.5464 17521TIP3 OH2 9136 2.989 6.336 1.242 0.2570 0.0573 0.0658 17521TIP3 H1 9137 2.917 6.363 1.300 0.0263 0.8694 -0.5877 17521TIP3 H2 9138 2.977 6.241 1.232 -0.3572 0.0885 0.4572 17522TIP3 OH2 9139 9.326 3.399 0.567 0.3465 -0.1577 0.5427 17522TIP3 H1 9140 9.412 3.415 0.604 -0.5522 0.1691 2.6043 17522TIP3 H2 9141 9.343 3.384 0.474 2.5264 0.6631 0.7438 17523TIP3 OH2 9142 9.793 2.153 3.687 0.0061 -0.4249 -0.2748 17523TIP3 H1 9143 9.805 2.177 3.779 0.7267 -0.9290 -0.2211 17523TIP3 H2 9144 9.787 2.236 3.641 -0.4376 -0.1699 0.2372 17524TIP3 OH2 9145 11.303 7.577 2.790 0.2319 -0.1529 -0.1782 17524TIP3 H1 9146 11.291 7.643 2.859 0.5610 -0.9127 0.6320 17524TIP3 H2 9147 11.216 7.541 2.776 0.1104 0.2172 -0.3808 17525TIP3 OH2 9148 0.070 6.485 2.568 0.6233 -0.1709 -0.2803 17525TIP3 H1 9149 0.003 6.427 2.532 0.1669 1.1297 -1.6356 17525TIP3 H2 9150 0.060 6.478 2.662 -0.0576 -1.5291 -0.4206 17526TIP3 OH2 9151 1.432 10.904 9.732 -0.2510 0.1465 0.2947 17526TIP3 H1 9152 1.525 10.884 9.748 0.6724 2.5189 -1.5399 17526TIP3 H2 9153 1.420 10.992 9.767 -0.8202 1.2868 -2.4966 17527TIP3 OH2 9154 11.726 6.170 9.518 -0.1283 0.1127 -0.5192 17527TIP3 H1 9155 11.639 6.159 9.557 1.0705 1.8749 3.1014 17527TIP3 H2 9156 11.728 6.261 9.488 0.5399 0.1769 -0.3054 17528TIP3 OH2 9157 3.695 5.413 11.428 0.3407 -0.0629 0.2107 17528TIP3 H1 9158 3.632 5.475 11.466 0.1249 -0.1886 0.0610 17528TIP3 H2 9159 3.749 5.467 11.369 -0.4317 -0.1682 -0.6185 17529TIP3 OH2 9160 4.157 7.986 8.606 -0.4152 0.3083 -0.0018 17529TIP3 H1 9161 4.073 8.007 8.647 -0.2543 0.2302 0.3631 17529TIP3 H2 9162 4.141 8.000 8.512 -0.7055 0.7336 0.1066 17530TIP3 OH2 9163 2.775 10.572 10.769 -0.1067 0.0739 -0.2845 17530TIP3 H1 9164 2.734 10.656 10.750 0.0939 -0.0350 -1.2675 17530TIP3 H2 9165 2.802 10.539 10.683 -0.8405 -1.3305 0.0058 17531TIP3 OH2 9166 3.413 10.478 0.133 -0.5266 0.0958 0.1848 17531TIP3 H1 9167 3.352 10.424 0.182 0.7030 -0.4048 1.2202 17531TIP3 H2 9168 3.373 10.487 0.046 -1.4461 -1.2898 0.4314 17532TIP3 OH2 9169 2.322 11.105 2.878 0.1210 0.2603 0.4253 17532TIP3 H1 9170 2.300 11.141 2.964 -3.1068 -1.8883 0.6910 17532TIP3 H2 9171 2.237 11.088 2.837 1.3818 -3.4383 -1.0789 17533TIP3 OH2 9172 1.244 4.056 9.796 -0.0689 -0.6789 0.8140 17533TIP3 H1 9173 1.160 4.060 9.752 -0.2887 -0.4836 1.2410 17533TIP3 H2 9174 1.281 4.143 9.785 -0.2843 -0.5166 1.3098 17534TIP3 OH2 9175 2.906 8.075 13.033 -0.2625 0.1306 0.0732 17534TIP3 H1 9176 2.857 8.150 13.065 1.2107 1.6865 -1.1055 17534TIP3 H2 9177 2.963 8.050 13.106 0.7579 1.5648 -0.2018 17535TIP3 OH2 9178 5.582 7.785 9.763 0.0901 0.0543 0.1078 17535TIP3 H1 9179 5.531 7.843 9.819 0.2668 2.1803 -1.7636 17535TIP3 H2 9180 5.658 7.762 9.815 -0.3219 0.9626 1.1667 17536TIP3 OH2 9181 8.163 4.949 1.110 -0.4172 -0.0948 -0.2580 17536TIP3 H1 9182 8.238 4.902 1.147 -0.9840 -0.7032 0.1318 17536TIP3 H2 9183 8.202 5.023 1.063 0.4582 -0.6861 -0.4784 17537TIP3 OH2 9184 2.084 6.529 9.178 -0.5262 -0.0217 -0.1934 17537TIP3 H1 9185 2.134 6.453 9.207 1.7461 1.9975 1.6312 17537TIP3 H2 9186 2.027 6.551 9.251 -1.3791 -0.1314 -0.8167 17538TIP3 OH2 9187 0.116 7.637 2.737 -0.3810 0.1028 -0.1555 17538TIP3 H1 9188 0.156 7.716 2.775 -0.5425 0.2300 -0.2490 17538TIP3 H2 9189 0.040 7.620 2.791 0.4012 -0.7741 0.6932 17539TIP3 OH2 9190 3.651 11.236 2.657 0.0882 0.5737 -0.2645 17539TIP3 H1 9191 3.635 11.271 2.744 -0.8964 -1.4473 0.4266 17539TIP3 H2 9192 3.588 11.164 2.648 0.2766 0.6285 -2.5810 17540TIP3 OH2 9193 1.731 3.891 3.893 -0.7882 -0.2975 0.8709 17540TIP3 H1 9194 1.667 3.937 3.839 0.2849 -0.3003 -0.4426 17540TIP3 H2 9195 1.715 3.923 3.982 -0.6503 1.9432 0.1349 17541TIP3 OH2 9196 9.967 1.186 4.905 0.0057 -0.2007 0.0532 17541TIP3 H1 9197 10.053 1.185 4.862 -0.1573 0.0899 -0.2900 17541TIP3 H2 9198 9.920 1.258 4.861 -0.7162 -0.9081 -0.3559 17542TIP3 OH2 9199 5.224 10.929 2.408 -0.8537 0.6732 0.0130 17542TIP3 H1 9200 5.300 10.871 2.399 -1.3504 -0.0113 0.1620 17542TIP3 H2 9201 5.167 10.906 2.335 -1.1510 0.8343 0.1894 17543TIP3 OH2 9202 1.068 6.828 0.206 0.3409 0.1110 0.4283 17543TIP3 H1 9203 1.044 6.736 0.192 0.2668 0.0011 1.2261 17543TIP3 H2 9204 1.138 6.825 0.271 1.0297 0.5633 -0.2764 17544TIP3 OH2 9205 5.530 1.428 12.951 0.2541 0.2896 -0.5930 17544TIP3 H1 9206 5.495 1.489 12.886 -0.0860 -0.8949 -1.5362 17544TIP3 H2 9207 5.593 1.481 13.001 0.3084 1.2926 -1.6837 17545TIP3 OH2 9208 9.495 6.356 3.598 -0.0700 0.6928 -0.2339 17545TIP3 H1 9209 9.583 6.344 3.563 0.9491 0.5325 2.1944 17545TIP3 H2 9210 9.485 6.285 3.662 -1.6381 1.2325 0.1640 17546TIP3 OH2 9211 3.381 8.857 10.042 -0.1147 0.1972 1.0001 17546TIP3 H1 9212 3.386 8.938 9.991 -1.1387 0.8273 1.8759 17546TIP3 H2 9213 3.401 8.788 9.978 0.9676 1.1355 0.2846 17547TIP3 OH2 9214 4.365 4.987 11.026 0.5493 0.1430 -0.0519 17547TIP3 H1 9215 4.387 4.901 11.062 -0.2025 0.3351 0.8901 17547TIP3 H2 9216 4.450 5.023 10.998 0.7100 -1.5552 -2.0275 17548TIP3 OH2 9217 5.107 3.914 1.053 0.1797 0.2925 0.6719 17548TIP3 H1 9218 5.149 3.866 0.981 -1.6423 -1.3313 0.6271 17548TIP3 H2 9219 5.180 3.943 1.107 1.4387 -3.0181 0.9790 17549TIP3 OH2 9220 4.655 0.058 11.395 0.5037 -0.2805 -0.2196 17549TIP3 H1 9221 4.667 -0.025 11.441 1.6380 1.0441 2.0804 17549TIP3 H2 9222 4.583 0.101 11.442 -0.0078 0.0914 -1.3169 17550TIP3 OH2 9223 6.750 5.498 11.081 -0.2160 0.6046 0.1806 17550TIP3 H1 9224 6.827 5.555 11.093 -1.0273 1.8288 -0.2006 17550TIP3 H2 9225 6.771 5.447 11.003 0.6602 0.1162 0.7065 17551TIP3 OH2 9226 2.267 3.581 11.076 0.1349 0.4396 0.4412 17551TIP3 H1 9227 2.353 3.542 11.065 0.4771 0.5061 2.4636 17551TIP3 H2 9228 2.215 3.546 11.005 1.2994 -1.1707 0.3329 17552TIP3 OH2 9229 7.569 1.314 11.349 -0.6219 0.5440 0.0722 17552TIP3 H1 9230 7.579 1.409 11.350 0.4539 0.4430 1.5414 17552TIP3 H2 9231 7.578 1.288 11.440 -0.8898 -0.9803 -0.3098 17553TIP3 OH2 9232 10.363 2.537 0.336 0.2813 0.2253 -0.1751 17553TIP3 H1 9233 10.393 2.575 0.254 -0.4368 -0.7292 -0.8998 17553TIP3 H2 9234 10.340 2.613 0.391 2.1262 0.9111 -0.2986 17554TIP3 OH2 9235 0.874 9.995 9.424 -0.2189 0.1335 -0.4464 17554TIP3 H1 9236 0.909 10.076 9.387 2.5266 -0.8269 -0.1617 17554TIP3 H2 9237 0.885 10.005 9.519 0.9718 -0.8670 -0.4508 17555TIP3 OH2 9238 1.669 10.040 11.106 -0.4032 0.0516 1.5129 17555TIP3 H1 9239 1.713 10.124 11.094 -1.7548 0.6697 0.5967 17555TIP3 H2 9240 1.580 10.054 11.073 -0.9858 -1.4461 2.3019 17556TIP3 OH2 9241 6.881 6.570 3.364 0.6460 0.4325 0.3094 17556TIP3 H1 9242 6.827 6.525 3.298 0.9463 -0.8755 0.9193 17556TIP3 H2 9243 6.950 6.507 3.385 0.7671 0.9696 1.6182 17557TIP3 OH2 9244 9.872 1.089 2.453 -0.3654 -0.4146 0.4463 17557TIP3 H1 9245 9.850 1.071 2.544 0.0495 1.5126 0.9825 17557TIP3 H2 9246 9.950 1.144 2.458 1.1420 -2.2649 -1.1937 17558TIP3 OH2 9247 1.958 5.517 12.723 0.0838 -0.3112 0.1810 17558TIP3 H1 9248 1.881 5.572 12.737 0.9183 1.5486 -1.8563 17558TIP3 H2 9249 1.922 5.432 12.695 -1.2486 0.4193 -0.4191 17559TIP3 OH2 9250 11.614 3.953 11.810 0.2377 -0.0447 -0.1418 17559TIP3 H1 9251 11.657 3.968 11.894 -1.4919 2.9022 0.3731 17559TIP3 H2 9252 11.571 3.868 11.820 0.3781 0.0721 1.8292 17560TIP3 OH2 9253 7.334 2.770 4.727 0.2521 -0.1275 0.1128 17560TIP3 H1 9254 7.271 2.750 4.659 0.7111 3.0708 -1.4422 17560TIP3 H2 9255 7.299 2.728 4.806 -3.7743 1.3581 -0.6792 17561TIP3 OH2 9256 6.167 3.780 5.257 -0.3386 -0.5508 -0.4545 17561TIP3 H1 9257 6.103 3.823 5.314 -1.1113 -1.7585 -0.3795 17561TIP3 H2 9258 6.155 3.823 5.172 -0.6059 -0.1406 -0.2143 17562TIP3 OH2 9259 11.454 6.438 12.057 -0.5618 -0.3476 0.4827 17562TIP3 H1 9260 11.434 6.383 12.133 1.3504 -0.5080 0.9067 17562TIP3 H2 9261 11.547 6.426 12.042 0.2461 3.5294 1.2140 17563TIP3 OH2 9262 11.517 11.672 11.109 -0.3352 0.1603 0.1422 17563TIP3 H1 9263 11.448 11.641 11.051 -0.4346 0.7833 -0.0864 17563TIP3 H2 9264 11.576 11.598 11.119 0.6995 0.5671 -2.2686 17564TIP3 OH2 9265 3.002 6.581 1.804 -0.2179 -0.2472 0.3537 17564TIP3 H1 9266 2.972 6.521 1.872 0.3796 -0.8302 0.1075 17564TIP3 H2 9267 3.065 6.638 1.848 -0.7436 0.1815 0.5728 17565TIP3 OH2 9268 3.612 2.386 1.656 -0.5068 1.0051 -0.9576 17565TIP3 H1 9269 3.682 2.321 1.651 0.0527 1.5964 -0.9651 17565TIP3 H2 9270 3.567 2.381 1.572 -1.4704 -0.4601 -0.3903 17566TIP3 OH2 9271 1.788 1.636 1.775 0.0267 0.1236 0.6266 17566TIP3 H1 9272 1.709 1.596 1.738 0.0399 1.1552 -0.5897 17566TIP3 H2 9273 1.845 1.562 1.795 -1.2473 -0.6442 1.5673 17567TIP3 OH2 9274 5.992 1.628 0.347 -0.1373 0.0797 -0.0521 17567TIP3 H1 9275 5.918 1.687 0.336 1.0488 1.4842 -0.9890 17567TIP3 H2 9276 6.035 1.657 0.427 0.4801 0.5498 -0.5430 17568TIP3 OH2 9277 7.922 5.130 1.422 0.5712 0.0830 -1.0190 17568TIP3 H1 9278 7.916 5.191 1.495 -2.2535 -0.6123 -0.5522 17568TIP3 H2 9279 8.005 5.084 1.436 0.5252 0.5710 1.2497 17569TIP3 OH2 9280 11.037 11.369 1.112 0.6318 0.1561 0.6034 17569TIP3 H1 9281 10.973 11.298 1.116 1.6282 -0.7894 0.4486 17569TIP3 H2 9282 11.018 11.423 1.189 0.3661 -0.7410 1.1855 17570TIP3 OH2 9283 4.685 6.401 10.218 -0.4730 -0.5114 -0.3919 17570TIP3 H1 9284 4.702 6.490 10.188 1.5941 -1.2367 -1.6418 17570TIP3 H2 9285 4.733 6.394 10.301 -0.6443 -0.4405 -0.2883 17571TIP3 OH2 9286 10.267 7.283 10.861 0.6265 0.1558 0.3271 17571TIP3 H1 9287 10.318 7.363 10.845 0.9131 0.1007 0.9169 17571TIP3 H2 9288 10.294 7.255 10.949 0.1946 -0.3408 0.3070 17572TIP3 OH2 9289 6.437 0.728 12.364 -0.6204 -0.1184 0.6961 17572TIP3 H1 9290 6.394 0.710 12.448 -0.7957 1.3308 0.9300 17572TIP3 H2 9291 6.524 0.761 12.389 -0.9232 0.9755 0.3372 17573TIP3 OH2 9292 7.747 10.955 12.028 -0.1500 0.6631 -0.2915 17573TIP3 H1 9293 7.839 10.928 12.024 0.1305 1.0277 2.1681 17573TIP3 H2 9294 7.708 10.920 11.948 2.1301 0.5779 -1.4386 17574TIP3 OH2 9295 1.903 3.337 11.607 -0.1466 0.0418 -0.3302 17574TIP3 H1 9296 1.876 3.249 11.632 1.5762 -0.1449 1.1108 17574TIP3 H2 9297 1.965 3.364 11.676 -0.5994 2.3663 -0.7370 17575TIP3 OH2 9298 1.911 10.705 0.176 0.2725 -0.3275 0.0416 17575TIP3 H1 9299 1.833 10.738 0.221 1.4843 -0.4982 2.4258 17575TIP3 H2 9300 1.882 10.690 0.086 -2.0223 1.0529 0.4574 17576TIP3 OH2 9301 0.231 7.491 3.087 -1.1688 0.8301 -0.4987 17576TIP3 H1 9302 0.305 7.513 3.029 -0.1318 2.4107 1.2891 17576TIP3 H2 9303 0.195 7.410 3.051 2.7797 -1.2779 -0.2655 17577TIP3 OH2 9304 0.708 6.537 3.476 -0.5075 -0.3571 -0.7278 17577TIP3 H1 9305 0.675 6.511 3.390 -0.6637 -1.0203 -0.4720 17577TIP3 H2 9306 0.688 6.631 3.481 2.2643 0.4633 -2.6675 17578TIP3 OH2 9307 2.286 10.432 1.366 -0.0050 -0.5433 -0.4041 17578TIP3 H1 9308 2.235 10.509 1.341 -0.0034 -1.1046 -2.2186 17578TIP3 H2 9309 2.377 10.463 1.370 -0.3234 0.4142 2.6581 17579TIP3 OH2 9310 6.001 0.883 2.811 -0.4382 0.1529 -0.0068 17579TIP3 H1 9311 5.916 0.846 2.788 -0.2183 -0.1654 -0.3198 17579TIP3 H2 9312 6.065 0.822 2.773 -0.0484 -0.6775 1.8598 17580TIP3 OH2 9313 0.671 10.160 10.789 -0.5799 -0.1965 -0.7039 17580TIP3 H1 9314 0.617 10.182 10.865 0.1223 1.3917 -0.6325 17580TIP3 H2 9315 0.739 10.227 10.787 0.7896 -1.5383 -1.4048 17581TIP3 OH2 9316 7.757 11.359 2.535 -0.1144 0.0013 0.3510 17581TIP3 H1 9317 7.672 11.335 2.573 -0.3115 -0.1283 -0.1666 17581TIP3 H2 9318 7.771 11.449 2.563 -1.0642 0.4954 -0.6798 17582TIP3 OH2 9319 1.523 0.323 2.681 -0.4068 0.6327 0.0484 17582TIP3 H1 9320 1.455 0.377 2.722 0.4278 1.0987 0.8518 17582TIP3 H2 9321 1.545 0.257 2.747 -0.9908 -0.3502 -0.6995 17583TIP3 OH2 9322 6.346 8.429 11.995 1.0299 -0.6063 0.1398 17583TIP3 H1 9323 6.352 8.380 11.914 -0.1013 -2.0191 0.8549 17583TIP3 H2 9324 6.284 8.380 12.049 1.5483 0.4091 1.7737 17584TIP3 OH2 9325 1.898 7.847 4.244 -0.3083 0.7003 -0.3430 17584TIP3 H1 9326 1.871 7.865 4.334 -3.0500 -0.0597 -0.9158 17584TIP3 H2 9327 1.817 7.855 4.193 0.7923 -0.7697 -2.4549 17585TIP3 OH2 9328 8.435 7.234 11.167 0.0446 -0.5619 0.2126 17585TIP3 H1 9329 8.458 7.288 11.242 -0.6640 1.9658 -1.2818 17585TIP3 H2 9330 8.354 7.190 11.193 0.1507 -0.2266 1.1334 17586TIP3 OH2 9331 0.063 5.721 8.687 0.3788 -0.0785 0.1354 17586TIP3 H1 9332 0.042 5.628 8.695 -0.4797 -0.1674 -2.4112 17586TIP3 H2 9333 -0.006 5.757 8.631 -0.0312 2.4023 2.0536 17587TIP3 OH2 9334 11.142 5.993 9.665 0.4561 -0.2292 -0.1756 17587TIP3 H1 9335 11.209 5.959 9.723 0.1067 0.2072 0.4950 17587TIP3 H2 9336 11.059 5.968 9.706 0.2049 0.2157 -0.4049 17588TIP3 OH2 9337 1.732 10.816 2.408 -0.1523 0.1777 -0.2150 17588TIP3 H1 9338 1.825 10.816 2.432 -0.1033 0.0149 -0.3972 17588TIP3 H2 9339 1.690 10.870 2.474 0.2718 1.3540 -0.8702 17589TIP3 OH2 9340 1.260 4.262 4.399 -0.8835 -0.6584 0.0063 17589TIP3 H1 9341 1.166 4.254 4.416 -0.4018 -2.4854 2.3335 17589TIP3 H2 9342 1.284 4.347 4.437 -1.6930 0.2609 -1.4414 17590TIP3 OH2 9343 7.793 1.510 3.121 -0.1571 0.2219 -0.5310 17590TIP3 H1 9344 7.869 1.453 3.115 1.3053 2.0004 0.1078 17590TIP3 H2 9345 7.764 1.502 3.212 0.2955 0.7782 -0.3340 17591TIP3 OH2 9346 5.044 8.691 3.574 0.3520 0.0865 -0.2509 17591TIP3 H1 9347 4.950 8.696 3.594 0.6211 0.0406 1.1137 17591TIP3 H2 9348 5.071 8.781 3.559 0.2326 0.1793 0.0821 17592TIP3 OH2 9349 1.627 5.066 1.437 -0.2781 0.5242 0.2703 17592TIP3 H1 9350 1.548 5.092 1.485 0.2480 2.1085 0.3548 17592TIP3 H2 9351 1.595 5.009 1.367 -1.3189 0.0291 1.1199 17593TIP3 OH2 9352 3.940 11.104 1.421 0.0773 0.2722 0.0442 17593TIP3 H1 9353 3.873 11.142 1.364 0.5052 0.6592 -0.2101 17593TIP3 H2 9354 3.892 11.048 1.482 -0.2843 -1.1279 -1.4696 17594TIP3 OH2 9355 1.652 0.408 4.388 -0.1599 0.1038 0.4767 17594TIP3 H1 9356 1.584 0.431 4.325 0.2182 0.1560 0.0783 17594TIP3 H2 9357 1.696 0.332 4.349 0.5714 0.6049 0.2897 17595TIP3 OH2 9358 0.313 10.797 13.162 -0.1740 -0.4436 0.9119 17595TIP3 H1 9359 0.336 10.704 13.162 0.8339 -0.2170 1.8314 17595TIP3 H2 9360 0.230 10.801 13.116 -0.5500 -1.8796 1.4074 17596TIP3 OH2 9361 0.392 7.522 11.948 0.4067 -0.4767 -0.2496 17596TIP3 H1 9362 0.422 7.449 12.003 -0.5026 -1.3035 -0.7972 17596TIP3 H2 9363 0.470 7.575 11.933 0.4347 0.6195 3.0180 17597TIP3 OH2 9364 10.790 11.269 12.514 -0.3288 0.1948 -0.2118 17597TIP3 H1 9365 10.709 11.252 12.561 0.1942 -0.6206 0.4128 17597TIP3 H2 9366 10.833 11.338 12.565 0.0516 -0.4107 0.3037 17598TIP3 OH2 9367 4.528 6.940 12.650 -0.2062 -0.0144 0.2906 17598TIP3 H1 9368 4.540 6.858 12.699 -2.2816 0.2329 1.3464 17598TIP3 H2 9369 4.456 6.984 12.696 0.1931 1.9376 -0.8698 17599TIP3 OH2 9370 0.446 7.528 1.623 0.9895 0.1073 0.3523 17599TIP3 H1 9371 0.456 7.477 1.542 -2.6359 -0.3035 -0.0050 17599TIP3 H2 9372 0.435 7.618 1.594 0.6895 0.1120 0.4824 17600TIP3 OH2 9373 6.977 5.384 8.620 0.6286 0.0983 0.0331 17600TIP3 H1 9374 7.030 5.432 8.556 -0.6501 1.1381 -0.2816 17600TIP3 H2 9375 6.974 5.294 8.585 2.1503 -0.0014 0.0682 17601TIP3 OH2 9376 5.830 3.239 11.828 -0.1811 0.0949 -0.1777 17601TIP3 H1 9377 5.814 3.233 11.922 2.1023 0.2197 0.2861 17601TIP3 H2 9378 5.813 3.150 11.795 -1.9041 0.2716 0.1423 17602TIP3 OH2 9379 1.916 8.491 3.623 0.0780 -0.1013 0.1929 17602TIP3 H1 9380 1.968 8.565 3.653 1.3682 -1.1453 0.6121 17602TIP3 H2 9381 1.974 8.441 3.566 -1.1133 -0.2485 -0.9426 17603TIP3 OH2 9382 11.193 11.446 0.242 0.4586 0.2708 0.6603 17603TIP3 H1 9383 11.227 11.362 0.213 -1.7214 -0.1445 -0.8833 17603TIP3 H2 9384 11.166 11.491 0.162 -0.5693 1.4603 1.6192 17604TIP3 OH2 9385 2.507 3.568 10.144 0.6018 0.1155 1.0414 17604TIP3 H1 9386 2.453 3.496 10.178 1.0136 -0.8328 -0.2470 17604TIP3 H2 9387 2.596 3.544 10.168 0.8878 -0.5160 -0.5788 17605TIP3 OH2 9388 7.187 9.359 10.498 0.0694 -0.1185 0.2110 17605TIP3 H1 9389 7.143 9.283 10.537 1.9974 -0.0710 2.7382 17605TIP3 H2 9390 7.124 9.392 10.434 -2.4184 -1.6296 1.6849 17606TIP3 OH2 9391 4.350 3.586 1.224 0.0824 -0.2292 -0.1201 17606TIP3 H1 9392 4.349 3.667 1.276 0.8921 -0.1217 -0.2504 17606TIP3 H2 9393 4.429 3.540 1.255 -0.4721 -1.0544 0.0816 17607TIP3 OH2 9394 0.931 10.467 12.557 0.1637 -0.2558 0.0231 17607TIP3 H1 9395 0.971 10.439 12.640 -0.3070 0.8637 0.6444 17607TIP3 H2 9396 0.891 10.387 12.522 -0.2679 -0.6096 1.2549 17608TIP3 OH2 9397 5.299 6.686 5.160 0.5472 -0.2502 0.0984 17608TIP3 H1 9398 5.235 6.750 5.192 0.3683 0.3752 -1.4409 17608TIP3 H2 9399 5.384 6.725 5.180 0.4383 0.4280 -0.6987 17609TIP3 OH2 9400 5.648 1.142 11.388 -0.4857 -0.7918 0.4495 17609TIP3 H1 9401 5.610 1.105 11.468 -1.3286 1.8877 1.4030 17609TIP3 H2 9402 5.741 1.123 11.394 -0.5539 -0.7386 2.0282 17610TIP3 OH2 9403 11.589 0.138 2.353 0.4523 -0.6851 -0.0479 17610TIP3 H1 9404 11.671 0.151 2.401 -0.4212 -0.0642 1.3430 17610TIP3 H2 9405 11.617 0.121 2.263 2.1589 -2.1069 0.6837 17611TIP3 OH2 9406 2.297 2.557 12.174 0.1190 -0.1490 -0.2515 17611TIP3 H1 9407 2.251 2.515 12.247 0.2095 0.6617 0.2875 17611TIP3 H2 9408 2.238 2.547 12.099 -1.6241 2.0665 0.7176 17612TIP3 OH2 9409 7.235 1.995 8.987 -0.0923 0.2735 -0.3822 17612TIP3 H1 9410 7.193 1.956 8.910 0.4755 1.0440 -1.1047 17612TIP3 H2 9411 7.289 1.925 9.023 0.1840 0.0973 -1.1127 17613TIP3 OH2 9412 6.453 3.314 10.195 0.5754 -0.3618 -0.7778 17613TIP3 H1 9413 6.532 3.263 10.179 0.5223 0.0935 -2.6782 17613TIP3 H2 9414 6.409 3.317 10.110 -1.0134 0.1934 0.0310 17614TIP3 OH2 9415 10.546 2.355 2.238 -0.1927 0.6901 0.5140 17614TIP3 H1 9416 10.461 2.370 2.279 0.2185 0.6735 1.3821 17614TIP3 H2 9417 10.544 2.262 2.214 -0.4685 0.7240 0.3908 17615TIP3 OH2 9418 9.123 9.293 9.165 0.0822 -0.6094 0.1344 17615TIP3 H1 9419 9.031 9.308 9.184 -0.2253 -2.1815 -0.0023 17615TIP3 H2 9420 9.165 9.377 9.184 -1.8730 1.4159 -3.4328 17616TIP3 OH2 9421 5.351 2.590 10.017 0.0417 -0.5976 0.1963 17616TIP3 H1 9422 5.325 2.609 9.927 1.6717 1.5691 0.0914 17616TIP3 H2 9423 5.357 2.494 10.020 -1.7121 -0.8415 -1.4526 17617TIP3 OH2 9424 1.557 3.816 3.639 -0.1170 -0.4218 -0.3269 17617TIP3 H1 9425 1.538 3.753 3.570 -0.7089 -1.1282 0.4467 17617TIP3 H2 9426 1.472 3.855 3.660 -0.0515 -0.6252 0.3686 17618TIP3 OH2 9427 3.709 3.108 10.784 0.3752 0.1894 -0.1854 17618TIP3 H1 9428 3.687 3.198 10.762 0.7030 0.2269 -0.3699 17618TIP3 H2 9429 3.756 3.075 10.707 -0.1290 -0.2792 -0.2983 17619TIP3 OH2 9430 11.044 4.367 11.315 -0.4075 0.3936 -0.4006 17619TIP3 H1 9431 11.054 4.417 11.396 1.7840 1.0666 -1.0071 17619TIP3 H2 9432 10.964 4.401 11.276 0.2082 2.4210 -0.0508 17620TIP3 OH2 9433 3.477 11.124 11.174 0.2645 0.4872 0.1157 17620TIP3 H1 9434 3.385 11.098 11.166 0.3497 0.2709 -0.1559 17620TIP3 H2 9435 3.496 11.169 11.092 0.7822 -0.6408 -0.3959 17621TIP3 OH2 9436 11.572 -0.025 1.694 0.2798 0.0522 0.2382 17621TIP3 H1 9437 11.504 0.038 1.718 1.3123 0.6727 1.7358 17621TIP3 H2 9438 11.649 0.004 1.743 0.9099 -2.1507 0.6388 17622TIP3 OH2 9439 9.578 11.468 0.342 0.4265 -0.0880 0.1387 17622TIP3 H1 9440 9.575 11.376 0.370 -0.7192 -0.3412 -0.7591 17622TIP3 H2 9441 9.602 11.464 0.250 -0.1691 0.4905 -0.0412 17623TIP3 OH2 9442 5.980 4.212 3.594 0.4894 0.4183 -0.1054 17623TIP3 H1 9443 5.911 4.175 3.540 -0.4251 2.4404 -0.4271 17623TIP3 H2 9444 5.997 4.299 3.556 3.0225 0.1260 0.1325 17624TIP3 OH2 9445 4.204 2.351 4.325 -0.7387 0.8485 -0.1531 17624TIP3 H1 9446 4.139 2.290 4.290 0.1063 -0.7225 0.8595 17624TIP3 H2 9447 4.185 2.355 4.419 0.5871 0.3339 0.1723 17625TIP3 OH2 9448 9.665 3.858 7.766 0.2673 0.0092 -0.1184 17625TIP3 H1 9449 9.659 3.866 7.861 -0.1588 0.8650 -0.2050 17625TIP3 H2 9450 9.576 3.874 7.735 0.4674 0.0484 -0.6779 17626TIP3 OH2 9451 0.744 11.300 9.772 0.3400 -0.6177 -0.7899 17626TIP3 H1 9452 0.691 11.370 9.735 -0.9472 -1.2783 -0.2608 17626TIP3 H2 9453 0.755 11.238 9.700 -0.6949 -1.0775 -0.5657 17627TIP3 OH2 9454 0.551 0.331 13.048 0.8344 0.0338 0.8517 17627TIP3 H1 9455 0.634 0.367 13.016 0.5007 0.6530 0.6714 17627TIP3 H2 9456 0.556 0.339 13.143 0.3006 1.6409 0.7796 17628TIP3 OH2 9457 1.910 0.442 9.158 -0.3694 -0.1712 0.5371 17628TIP3 H1 9458 1.902 0.495 9.237 0.6730 0.7340 0.0698 17628TIP3 H2 9459 1.951 0.501 9.094 0.4098 -1.4116 -0.1353 17629TIP3 OH2 9460 3.100 1.895 12.937 0.7445 -0.4282 0.0090 17629TIP3 H1 9461 3.066 1.982 12.958 0.3643 -0.0789 -1.9314 17629TIP3 H2 9462 3.191 1.897 12.966 1.1348 1.0905 -1.2206 17630TIP3 OH2 9463 8.969 4.819 13.150 -0.7476 0.1822 0.5576 17630TIP3 H1 9464 8.978 4.727 13.125 -2.9594 -0.7061 2.7066 17630TIP3 H2 9465 8.900 4.853 13.093 1.1286 1.0738 -1.3452 17631TIP3 OH2 9466 2.203 10.948 11.521 0.6128 -0.3959 0.0809 17631TIP3 H1 9467 2.277 10.886 11.521 -0.4535 -1.7090 0.2411 17631TIP3 H2 9468 2.137 10.906 11.466 0.7413 1.7548 -1.8544 17632TIP3 OH2 9469 6.977 1.875 9.002 -0.0461 0.3823 -0.0535 17632TIP3 H1 9470 7.059 1.829 9.020 0.5146 2.2514 2.7981 17632TIP3 H2 9471 6.980 1.951 9.059 -4.0564 0.2190 0.6138 17633TIP3 OH2 9472 7.329 11.216 11.232 -0.0007 0.3879 -0.0161 17633TIP3 H1 9473 7.357 11.277 11.300 0.2679 0.3513 -0.0914 17633TIP3 H2 9474 7.263 11.161 11.274 1.1970 -0.5739 0.6469 17634TIP3 OH2 9475 1.280 9.699 10.564 -0.0286 0.4940 -0.1907 17634TIP3 H1 9476 1.295 9.689 10.470 -1.1383 1.3438 -0.4797 17634TIP3 H2 9477 1.352 9.652 10.605 -1.0004 -2.3493 -1.4337 17635TIP3 OH2 9478 5.382 4.654 11.485 -0.2301 -0.3349 -0.1388 17635TIP3 H1 9479 5.382 4.608 11.569 0.3758 0.8575 0.5281 17635TIP3 H2 9480 5.301 4.704 11.484 0.7437 1.3235 0.6986 17636TIP3 OH2 9481 1.545 6.187 12.069 -0.1583 0.3131 0.2644 17636TIP3 H1 9482 1.632 6.164 12.037 -0.1880 -1.8820 1.5668 17636TIP3 H2 9483 1.552 6.281 12.091 0.8783 0.9930 -2.5615 17637TIP3 OH2 9484 6.088 9.856 11.424 -0.2904 0.4485 -0.3647 17637TIP3 H1 9485 6.172 9.868 11.468 -0.5242 -0.3915 0.3212 17637TIP3 H2 9486 6.101 9.895 11.337 0.0987 2.3517 0.5007 17638TIP3 OH2 9487 4.306 7.830 11.432 -0.1164 0.1661 0.5616 17638TIP3 H1 9488 4.228 7.855 11.481 -0.0772 -0.7339 1.1116 17638TIP3 H2 9489 4.282 7.843 11.340 -0.0955 2.1531 0.7838 17639TIP3 OH2 9490 7.935 4.307 11.532 0.0740 0.1466 -0.1213 17639TIP3 H1 9491 7.862 4.297 11.471 1.5204 0.7007 -2.0212 17639TIP3 H2 9492 7.995 4.236 11.509 -0.1825 -0.8173 1.9768 17640TIP3 OH2 9493 6.629 2.035 8.362 -0.5776 -0.6338 -0.2409 17640TIP3 H1 9494 6.714 2.039 8.405 -1.2616 -0.8016 1.1948 17640TIP3 H2 9495 6.608 2.126 8.341 0.4102 -0.6909 -1.5908 17641TIP3 OH2 9496 0.106 8.625 0.117 -0.0165 -0.3223 -0.2029 17641TIP3 H1 9497 0.119 8.719 0.127 -0.8029 -0.1703 -0.5103 17641TIP3 H2 9498 0.086 8.594 0.206 -0.5653 -0.0603 -0.2313 17642TIP3 OH2 9499 7.855 7.749 4.833 -0.0770 -0.0683 0.1008 17642TIP3 H1 9500 7.928 7.800 4.867 -0.5013 -0.1558 1.2035 17642TIP3 H2 9501 7.777 7.798 4.859 -0.5028 -1.3561 1.3919 17643TIP3 OH2 9502 4.178 0.863 0.064 -0.5684 0.7132 0.3107 17643TIP3 H1 9503 4.227 0.787 0.032 -1.9283 0.1507 -0.4894 17643TIP3 H2 9504 4.089 0.832 0.075 -0.6885 1.5895 2.2608 17644TIP3 OH2 9505 6.521 2.716 11.773 -0.0303 -0.6655 -0.1612 17644TIP3 H1 9506 6.487 2.803 11.754 -1.9837 -1.7927 -2.1894 17644TIP3 H2 9507 6.499 2.664 11.696 1.7065 -2.8086 0.6919 17645TIP3 OH2 9508 3.491 4.263 5.254 -0.4217 0.2104 0.0672 17645TIP3 H1 9509 3.510 4.338 5.310 0.8537 -0.6598 0.8368 17645TIP3 H2 9510 3.397 4.249 5.265 -0.7512 1.8470 -0.3278 17646TIP3 OH2 9511 7.678 9.796 0.544 0.8455 -0.4204 -0.1005 17646TIP3 H1 9512 7.724 9.843 0.474 0.9658 1.5011 1.1969 17646TIP3 H2 9513 7.646 9.716 0.502 1.4725 0.3582 -2.1775 17647TIP3 OH2 9514 7.256 6.949 2.453 -0.3420 -0.3602 0.2051 17647TIP3 H1 9515 7.278 7.027 2.402 -0.2394 -0.9767 -0.7218 17647TIP3 H2 9516 7.202 6.982 2.525 -0.2282 0.5752 -0.1233 17648TIP3 OH2 9517 5.940 4.703 4.612 -0.1740 -0.3934 -0.8864 17648TIP3 H1 9518 5.992 4.777 4.581 -0.9747 0.3477 -0.5277 17648TIP3 H2 9519 6.003 4.643 4.651 0.3098 1.1401 0.8374 17649TIP3 OH2 9520 6.273 6.865 0.700 -0.5622 0.4824 -0.1880 17649TIP3 H1 9521 6.328 6.830 0.770 -1.4962 -1.6248 -0.4204 17649TIP3 H2 9522 6.321 6.941 0.668 1.0468 0.1045 1.1454 17650TIP3 OH2 9523 0.840 8.921 2.480 0.2385 -0.1504 -0.3878 17650TIP3 H1 9524 0.771 8.935 2.545 0.7261 0.5210 -0.0102 17650TIP3 H2 9525 0.889 9.003 2.478 0.4377 -0.2788 -1.3628 17651TIP3 OH2 9526 4.279 9.831 4.366 -0.2938 0.7402 -0.4055 17651TIP3 H1 9527 4.358 9.781 4.388 -0.0688 1.2785 0.0420 17651TIP3 H2 9528 4.213 9.797 4.426 -0.0815 1.1375 0.0550 17652TIP3 OH2 9529 5.472 7.661 10.033 -0.1164 0.0156 0.2873 17652TIP3 H1 9530 5.439 7.747 10.059 0.2666 0.1580 0.3103 17652TIP3 H2 9531 5.523 7.631 10.109 -0.5546 -0.3935 0.4236 17653TIP3 OH2 9532 9.430 9.678 11.975 -0.1132 -0.2517 -0.4309 17653TIP3 H1 9533 9.372 9.669 12.050 -1.4567 -0.4977 -1.4526 17653TIP3 H2 9534 9.485 9.599 11.978 0.3973 0.1250 0.7089 17654TIP3 OH2 9535 5.055 4.484 8.906 0.5183 -0.5592 0.1724 17654TIP3 H1 9536 5.096 4.569 8.892 0.9660 -0.6566 0.8856 17654TIP3 H2 9537 5.116 4.436 8.962 -1.1347 -0.2211 2.3978 17655TIP3 OH2 9538 11.479 8.401 8.502 -0.3218 0.3501 -0.0465 17655TIP3 H1 9539 11.569 8.430 8.521 0.3642 -1.1999 -0.7773 17655TIP3 H2 9540 11.469 8.319 8.550 -0.9657 -0.0601 -0.8645 17656TIP3 OH2 9541 3.294 5.328 1.885 0.3424 0.5919 -0.9539 17656TIP3 H1 9542 3.371 5.317 1.942 -1.3768 -2.4795 1.0586 17656TIP3 H2 9543 3.319 5.284 1.803 0.6875 -0.5619 -0.2467 17657TIP3 OH2 9544 6.710 9.982 13.034 -0.0044 -0.0358 -0.7186 17657TIP3 H1 9545 6.739 9.937 12.955 -0.0544 -1.0670 -0.1640 17657TIP3 H2 9546 6.614 9.979 13.029 -0.0108 -0.8857 -0.1922 17658TIP3 OH2 9547 3.668 4.063 10.613 0.4363 -0.2931 -0.1245 17658TIP3 H1 9548 3.583 4.023 10.596 -0.0536 1.0479 -0.9602 17658TIP3 H2 9549 3.656 4.115 10.692 1.0548 -1.6669 0.9186 17659TIP3 OH2 9550 11.565 6.136 0.145 0.0158 0.0818 -0.1444 17659TIP3 H1 9551 11.497 6.084 0.104 -0.3809 0.0297 0.5732 17659TIP3 H2 9552 11.641 6.078 0.148 -0.2922 -0.3064 0.2397 17660TIP3 OH2 9553 0.905 11.380 0.242 -0.3781 0.1458 -0.2877 17660TIP3 H1 9554 0.920 11.461 0.194 2.1206 2.1842 3.4092 17660TIP3 H2 9555 0.811 11.379 0.259 -0.6270 1.6440 -1.4174 17661TIP3 OH2 9556 2.414 6.449 10.124 -0.3647 0.0209 -0.3405 17661TIP3 H1 9557 2.374 6.370 10.089 -0.5062 0.1706 -0.5224 17661TIP3 H2 9558 2.403 6.514 10.054 -0.3111 0.2187 -0.1659 17662TIP3 OH2 9559 7.260 2.056 0.931 -0.1855 -0.1533 0.1613 17662TIP3 H1 9560 7.270 1.962 0.947 1.2752 0.0035 0.2362 17662TIP3 H2 9561 7.325 2.077 0.865 -0.3134 0.8586 0.3401 17663TIP3 OH2 9562 10.517 4.492 10.253 -0.3132 -0.5805 -0.3054 17663TIP3 H1 9563 10.449 4.529 10.309 0.8469 1.3373 -0.0591 17663TIP3 H2 9564 10.594 4.546 10.270 0.9266 -1.8764 -1.5142 17664TIP3 OH2 9565 8.243 10.870 3.177 0.2585 -0.0389 -0.2999 17664TIP3 H1 9566 8.196 10.911 3.104 -1.3936 -0.1148 0.6685 17664TIP3 H2 9567 8.175 10.824 3.226 1.1259 0.9320 1.9364 17665TIP3 OH2 9568 4.907 4.771 3.805 -0.5700 0.2742 0.2936 17665TIP3 H1 9569 4.917 4.807 3.893 -0.1131 0.2600 0.2486 17665TIP3 H2 9570 4.986 4.798 3.759 -1.3301 1.2617 -0.4608 17666TIP3 OH2 9571 8.547 10.765 12.837 0.7586 0.2533 0.0852 17666TIP3 H1 9572 8.551 10.721 12.752 0.6118 1.0119 -0.3207 17666TIP3 H2 9573 8.637 10.759 12.871 0.3878 -1.8960 0.8512 17667TIP3 OH2 9574 0.497 1.109 2.110 0.5033 -0.5518 -0.3495 17667TIP3 H1 9575 0.418 1.055 2.106 0.2731 -0.3709 1.1687 17667TIP3 H2 9576 0.499 1.142 2.200 1.0760 1.3145 -0.9868 17668TIP3 OH2 9577 9.047 8.067 10.770 -0.1279 -0.6753 -0.2505 17668TIP3 H1 9578 9.080 7.979 10.786 0.9361 -0.2632 -0.0696 17668TIP3 H2 9579 8.963 8.070 10.814 0.0144 -1.4750 0.0850 17669TIP3 OH2 9580 3.770 3.380 9.693 -0.5162 0.9194 -0.1274 17669TIP3 H1 9581 3.858 3.364 9.658 -1.2458 -2.1608 -0.8286 17669TIP3 H2 9582 3.761 3.475 9.691 1.9420 1.2342 -2.2447 17670TIP3 OH2 9583 2.903 3.840 11.240 -0.0304 -0.2454 0.4107 17670TIP3 H1 9584 2.830 3.778 11.241 -0.7607 0.5347 2.8699 17670TIP3 H2 9585 2.874 3.911 11.183 -1.0810 -0.1189 1.0736 17671TIP3 OH2 9586 5.854 6.469 10.237 0.1024 -0.3060 0.5587 17671TIP3 H1 9587 5.880 6.495 10.326 1.1969 0.4004 0.0589 17671TIP3 H2 9588 5.912 6.396 10.216 -0.8845 -1.1828 0.8071 17672TIP3 OH2 9589 0.674 9.836 3.193 0.1254 -0.6801 -0.0107 17672TIP3 H1 9590 0.708 9.865 3.108 -1.7418 0.3230 -0.4784 17672TIP3 H2 9591 0.622 9.758 3.173 0.0216 -0.6860 0.2731 17673TIP3 OH2 9592 11.553 11.592 8.116 0.5984 -0.2481 1.0952 17673TIP3 H1 9593 11.635 11.608 8.069 -0.0398 -2.1434 -0.8244 17673TIP3 H2 9594 11.498 11.667 8.094 0.9274 -0.2442 0.2569 17674TIP3 OH2 9595 1.097 1.043 9.929 -0.0018 0.0298 -0.2764 17674TIP3 H1 9596 1.019 0.988 9.937 -1.2211 1.5110 -1.2865 17674TIP3 H2 9597 1.145 1.029 10.010 0.1319 -3.0170 -0.7612 17675TIP3 OH2 9598 1.962 9.341 11.783 0.4970 -0.4352 0.0693 17675TIP3 H1 9599 1.876 9.300 11.790 0.3696 -0.5026 -1.4961 17675TIP3 H2 9600 1.956 9.420 11.837 -0.1893 -1.0039 0.8362 17676TIP3 OH2 9601 6.684 3.756 11.984 0.1409 0.6512 0.9571 17676TIP3 H1 9602 6.606 3.710 11.952 -0.0861 2.0106 -0.5165 17676TIP3 H2 9603 6.663 3.776 12.076 -0.6262 -0.2649 1.0024 17677TIP3 OH2 9604 7.648 6.519 8.393 -0.3784 0.4505 -0.2601 17677TIP3 H1 9605 7.690 6.436 8.372 -1.6232 -0.0824 -0.6978 17677TIP3 H2 9606 7.567 6.519 8.343 -2.0076 0.4608 2.1998 17678TIP3 OH2 9607 8.931 0.385 0.073 -0.6168 -0.1962 0.4875 17678TIP3 H1 9608 8.870 0.319 0.106 -1.2217 0.3439 0.4581 17678TIP3 H2 9609 8.876 0.458 0.046 0.0870 0.6083 1.1609 17679TIP3 OH2 9610 0.750 3.668 10.567 0.2126 0.3976 -0.1340 17679TIP3 H1 9611 0.713 3.611 10.499 1.1102 -0.0825 -0.2529 17679TIP3 H2 9612 0.732 3.622 10.649 0.7628 0.0291 -0.2140 17680TIP3 OH2 9613 5.988 0.157 3.140 -0.5802 -0.2303 -0.4263 17680TIP3 H1 9614 6.003 0.218 3.068 1.8420 0.7074 0.7643 17680TIP3 H2 9615 6.021 0.073 3.108 -0.0106 0.0630 -0.6203 17681TIP3 OH2 9616 3.066 10.898 0.620 -0.7566 -0.0428 0.3385 17681TIP3 H1 9617 3.120 10.820 0.607 1.1928 1.1133 1.1047 17681TIP3 H2 9618 3.092 10.957 0.549 0.1585 1.1289 1.6184 17682TIP3 OH2 9619 9.450 9.547 3.362 -0.4155 -0.3404 0.0737 17682TIP3 H1 9620 9.517 9.603 3.324 -0.3835 -0.8707 -0.6679 17682TIP3 H2 9621 9.444 9.472 3.303 0.2614 -1.6398 1.5851 17683TIP3 OH2 9622 5.880 4.259 10.219 -0.3975 0.6459 -0.0210 17683TIP3 H1 9623 5.926 4.239 10.138 -0.2025 -0.4366 0.3388 17683TIP3 H2 9624 5.920 4.340 10.250 0.1084 0.6140 -0.5682 17684TIP3 OH2 9625 1.963 9.488 8.924 -0.0267 0.2863 0.8646 17684TIP3 H1 9626 2.006 9.565 8.962 0.9610 -0.5914 1.6120 17684TIP3 H2 9627 2.006 9.475 8.840 -1.6635 1.7610 -0.2680 17685TIP3 OH2 9628 5.886 6.446 11.459 -0.2549 -0.3586 0.0885 17685TIP3 H1 9629 5.952 6.494 11.508 -0.7935 -0.4113 0.8858 17685TIP3 H2 9630 5.935 6.378 11.413 0.2978 -0.1085 0.3035 17686TIP3 OH2 9631 8.365 3.828 9.021 -0.0192 0.0503 0.6271 17686TIP3 H1 9632 8.433 3.821 8.954 -1.0223 0.1964 -0.4468 17686TIP3 H2 9633 8.393 3.902 9.076 0.9185 -0.1963 0.4997 17687TIP3 OH2 9634 3.517 5.157 2.555 0.5949 0.1284 0.3068 17687TIP3 H1 9635 3.583 5.116 2.499 0.7202 -3.0313 2.5460 17687TIP3 H2 9636 3.436 5.151 2.505 1.2284 0.2729 -0.7728 17688TIP3 OH2 9637 10.209 6.418 7.513 -0.4095 -0.2113 0.2081 17688TIP3 H1 9638 10.265 6.490 7.544 0.2969 -1.1232 1.1633 17688TIP3 H2 9639 10.239 6.400 7.424 0.3888 -0.2442 0.4743 17689TIP3 OH2 9640 10.071 2.420 3.092 0.3765 0.2353 0.3411 17689TIP3 H1 9641 10.121 2.499 3.075 -0.7085 1.1584 1.2446 17689TIP3 H2 9642 9.981 2.450 3.103 -0.4858 -1.4052 -1.5886 17690TIP3 OH2 9643 2.700 6.578 1.632 0.1638 -0.1957 -0.4153 17690TIP3 H1 9644 2.648 6.659 1.632 -0.2969 -0.4675 0.7919 17690TIP3 H2 9645 2.758 6.587 1.708 0.8083 -0.5782 -0.8499 17691TIP3 OH2 9646 7.072 7.441 1.217 0.6330 -0.0403 -0.2006 17691TIP3 H1 9647 7.009 7.376 1.185 -0.1443 -0.1141 1.3616 17691TIP3 H2 9648 7.059 7.517 1.160 -0.5546 -0.2226 -0.1969 17692TIP3 OH2 9649 10.365 2.614 10.349 0.1437 0.0103 -0.1885 17692TIP3 H1 9650 10.334 2.636 10.437 2.8949 0.1117 0.8375 17692TIP3 H2 9651 10.409 2.693 10.319 -0.4210 -0.1648 -1.5452 17693TIP3 OH2 9652 1.921 4.561 3.585 -0.2248 -0.1811 0.2799 17693TIP3 H1 9653 1.863 4.522 3.520 0.4901 0.5717 -0.8573 17693TIP3 H2 9654 1.864 4.617 3.638 -0.6796 -0.0862 -0.2935 17694TIP3 OH2 9655 10.242 2.954 10.889 0.0298 -0.0673 0.5467 17694TIP3 H1 9656 10.224 2.977 10.798 -2.7231 2.1559 1.5196 17694TIP3 H2 9657 10.175 2.890 10.912 0.9751 -0.9458 0.9317 17695TIP3 OH2 9658 3.178 3.252 3.934 0.0928 0.2115 0.0797 17695TIP3 H1 9659 3.098 3.264 3.985 0.1488 1.4208 -0.0893 17695TIP3 H2 9660 3.190 3.157 3.930 -0.8980 0.0432 0.7728 17696TIP3 OH2 9661 6.286 5.989 2.404 -0.9256 -0.6084 0.0689 17696TIP3 H1 9662 6.218 6.054 2.385 -1.3031 -0.1678 2.6683 17696TIP3 H2 9663 6.366 6.041 2.415 -0.6920 -0.8640 -0.4028 17697TIP3 OH2 9664 2.280 0.168 1.337 -0.1885 -0.2460 0.8237 17697TIP3 H1 9665 2.348 0.100 1.333 1.5843 1.4963 -0.9210 17697TIP3 H2 9666 2.242 0.170 1.250 -0.9288 0.3306 1.1470 17698TIP3 OH2 9667 1.238 0.254 3.060 -0.5132 -0.3750 0.2303 17698TIP3 H1 9668 1.153 0.265 3.103 -0.8582 -0.8576 -0.3226 17698TIP3 H2 9669 1.276 0.177 3.101 -0.2860 -0.0967 0.5538 17699TIP3 OH2 9670 10.339 3.339 1.683 0.0669 -0.2926 0.6579 17699TIP3 H1 9671 10.322 3.283 1.608 0.7451 1.6472 -1.0309 17699TIP3 H2 9672 10.406 3.293 1.733 -0.1978 -1.4856 -0.0633 17700TIP3 OH2 9673 5.400 6.656 12.082 -0.1999 0.2250 0.3846 17700TIP3 H1 9674 5.359 6.691 12.003 0.4868 0.3040 0.0551 17700TIP3 H2 9675 5.332 6.603 12.123 -1.0434 1.3976 0.5469 17701TIP3 OH2 9676 8.511 6.834 12.626 0.8322 -0.0615 -0.5574 17701TIP3 H1 9677 8.602 6.825 12.656 0.3747 -0.3247 0.8339 17701TIP3 H2 9678 8.459 6.804 12.700 -0.3725 -1.6324 -1.9590 17702TIP3 OH2 9679 1.689 9.748 8.959 0.0288 0.5234 -0.0648 17702TIP3 H1 9680 1.668 9.842 8.959 -0.9640 0.3081 -0.4374 17702TIP3 H2 9681 1.779 9.744 8.992 0.8028 1.7561 -1.8864 17703TIP3 OH2 9682 4.523 10.961 10.145 -0.0372 -0.1413 -0.3987 17703TIP3 H1 9683 4.432 10.941 10.124 -0.5563 2.6080 -1.1218 17703TIP3 H2 9684 4.547 11.032 10.085 2.3208 -0.2136 0.3521 17704TIP3 OH2 9685 11.483 3.068 11.443 -0.2132 -0.2033 -0.1547 17704TIP3 H1 9686 11.405 3.051 11.495 -0.6642 0.6992 -0.5090 17704TIP3 H2 9687 11.556 3.047 11.502 -0.7120 0.2306 0.6433 17705TIP3 OH2 9688 7.842 0.592 0.678 0.2313 -0.0572 -0.4691 17705TIP3 H1 9689 7.838 0.592 0.582 -0.6543 -0.3462 -0.4427 17705TIP3 H2 9690 7.897 0.517 0.699 1.6955 0.9030 -0.7745 17706TIP3 OH2 9691 0.281 6.539 0.543 -0.1932 -0.3425 -0.9165 17706TIP3 H1 9692 0.352 6.483 0.511 3.3543 1.3912 2.8225 17706TIP3 H2 9693 0.210 6.479 0.564 1.8332 -2.9234 -0.9259 17707TIP3 OH2 9694 5.631 4.769 11.533 -0.5345 0.0221 -0.4086 17707TIP3 H1 9695 5.587 4.853 11.536 -0.5272 0.0086 0.1620 17707TIP3 H2 9696 5.562 4.706 11.513 -1.2699 -0.3141 2.7547 17708TIP3 OH2 9697 3.023 6.364 2.004 0.1161 0.1794 -0.4973 17708TIP3 H1 9698 3.092 6.302 2.028 -1.8408 -1.5628 1.0255 17708TIP3 H2 9699 3.052 6.447 2.041 1.5232 -0.4394 -0.1503 17709TIP3 OH2 9700 5.920 10.130 1.085 -0.5793 0.3006 -0.0570 17709TIP3 H1 9701 5.883 10.043 1.100 1.6617 -0.5969 0.6345 17709TIP3 H2 9702 5.856 10.174 1.028 -3.0461 -0.8293 1.6816 17710TIP3 OH2 9703 10.252 8.108 0.651 -0.1273 -0.0589 0.1791 17710TIP3 H1 9704 10.245 8.165 0.575 -0.1746 -1.1682 -0.6703 17710TIP3 H2 9705 10.343 8.079 0.651 0.3300 1.2480 1.5458 17711TIP3 OH2 9706 3.793 6.039 1.736 -0.0439 0.6951 0.1608 17711TIP3 H1 9707 3.770 5.958 1.782 1.6456 0.4116 0.5480 17711TIP3 H2 9708 3.888 6.036 1.727 -0.1187 1.7955 -1.4324 17712TIP3 OH2 9709 4.370 11.524 4.173 -0.2880 -0.5238 -0.1661 17712TIP3 H1 9710 4.418 11.474 4.108 0.8658 -0.7705 0.8302 17712TIP3 H2 9711 4.278 11.510 4.152 -0.0094 -2.9615 -0.0406 17713TIP3 OH2 9712 9.649 11.439 11.869 -0.3922 0.3568 0.0017 17713TIP3 H1 9713 9.648 11.356 11.822 2.8405 2.1964 -3.9121 17713TIP3 H2 9714 9.591 11.496 11.818 2.5529 2.1848 -1.5465 17714TIP3 OH2 9715 0.141 7.373 9.246 -0.6691 0.3049 0.3654 17714TIP3 H1 9716 0.210 7.438 9.258 0.8110 -0.8990 -1.0093 17714TIP3 H2 9717 0.080 7.388 9.317 2.0589 0.1594 2.9101 17715TIP3 OH2 9718 5.598 6.457 1.377 0.0581 0.1310 -0.2237 17715TIP3 H1 9719 5.642 6.523 1.324 -1.3903 1.6691 0.4053 17715TIP3 H2 9720 5.562 6.506 1.451 0.6405 -1.6858 1.3614 17716TIP3 OH2 9721 5.327 3.642 13.123 0.5324 -0.3475 0.2986 17716TIP3 H1 9722 5.418 3.613 13.130 0.8709 0.9803 1.6481 17716TIP3 H2 9723 5.318 3.711 13.188 -0.9885 0.7142 -0.9613 17717TIP3 OH2 9724 7.233 7.037 9.624 0.5963 -0.4326 -0.2861 17717TIP3 H1 9725 7.174 7.028 9.549 -1.4122 0.7031 1.0623 17717TIP3 H2 9726 7.182 7.005 9.699 1.7148 0.5480 0.9425 17718TIP3 OH2 9727 0.411 0.131 9.289 -0.3473 -0.1791 1.2625 17718TIP3 H1 9728 0.462 0.109 9.367 -1.2642 2.3472 2.6835 17718TIP3 H2 9729 0.460 0.203 9.248 -1.2130 0.2761 0.9939 17719TIP3 OH2 9730 2.596 1.407 0.577 0.0576 0.4893 0.4037 17719TIP3 H1 9731 2.650 1.400 0.498 -2.5204 0.1164 -1.4384 17719TIP3 H2 9732 2.540 1.329 0.575 1.8000 -1.1397 4.2536 17720TIP3 OH2 9733 0.953 11.456 12.881 -0.1820 0.0042 -0.2060 17720TIP3 H1 9734 0.988 11.440 12.969 -1.4431 0.6610 0.4431 17720TIP3 H2 9735 1.021 11.422 12.822 -0.3037 -2.6019 1.0131 17721TIP3 OH2 9736 7.564 7.068 11.288 -0.7430 0.5355 -0.2007 17721TIP3 H1 9737 7.608 7.143 11.327 0.7606 -0.6590 0.5270 17721TIP3 H2 9738 7.569 7.082 11.194 -0.4313 1.3194 -0.0723 17722TIP3 OH2 9739 9.968 11.023 11.611 -0.5011 -0.1347 0.1279 17722TIP3 H1 9740 9.961 10.958 11.541 -1.4551 -0.6257 0.6639 17722TIP3 H2 9741 10.063 11.030 11.627 -0.2736 -0.0624 -1.1502 17723TIP3 OH2 9742 0.080 4.922 9.394 0.5432 0.7822 0.3547 17723TIP3 H1 9743 0.032 4.859 9.448 -2.3005 0.2634 -2.4342 17723TIP3 H2 9744 0.092 4.999 9.450 -1.2250 -0.0884 2.0390 17724TIP3 OH2 9745 7.291 4.385 12.556 -0.3870 -0.6992 -0.7885 17724TIP3 H1 9746 7.363 4.432 12.513 0.7297 -1.6686 -0.0451 17724TIP3 H2 9747 7.288 4.424 12.644 -2.4346 1.0450 -1.5528 17725TIP3 OH2 9748 9.383 9.304 3.598 0.4819 0.2065 -0.0786 17725TIP3 H1 9749 9.472 9.268 3.599 0.4011 -0.2166 -2.5841 17725TIP3 H2 9750 9.395 9.398 3.611 1.3883 0.2690 -1.2609 17726TIP3 OH2 9751 9.585 7.771 3.739 0.2941 0.3427 0.3182 17726TIP3 H1 9752 9.552 7.735 3.821 1.3456 -0.9524 0.2178 17726TIP3 H2 9753 9.611 7.860 3.760 0.1583 0.1661 1.2827 17727TIP3 OH2 9754 10.213 6.930 8.307 -0.1595 0.3641 0.0787 17727TIP3 H1 9755 10.248 6.841 8.306 0.9085 0.7460 1.3389 17727TIP3 H2 9756 10.280 6.983 8.263 -0.9397 0.5160 -0.9671 17728TIP3 OH2 9757 1.655 10.182 9.937 0.1041 0.0514 0.0377 17728TIP3 H1 9758 1.622 10.136 10.014 0.0355 0.5617 0.3180 17728TIP3 H2 9759 1.593 10.255 9.925 1.2142 1.1469 0.6897 17729TIP3 OH2 9760 10.195 9.961 3.271 0.3212 0.0291 0.3520 17729TIP3 H1 9761 10.185 9.893 3.203 1.2525 0.5904 -0.3703 17729TIP3 H2 9762 10.289 9.963 3.288 0.4042 1.6586 -0.1890 17730TIP3 OH2 9763 5.773 8.776 12.858 -0.5097 0.3857 -0.2541 17730TIP3 H1 9764 5.794 8.801 12.769 0.2925 1.7322 0.2890 17730TIP3 H2 9765 5.687 8.816 12.875 -0.8709 -0.2465 -0.5550 17731TIP3 OH2 9766 0.507 2.947 11.679 -0.0422 0.3451 -0.5834 17731TIP3 H1 9767 0.427 2.999 11.685 -0.4967 -0.3698 -0.1948 17731TIP3 H2 9768 0.500 2.902 11.594 -0.0646 0.2726 -0.5436 17732TIP3 OH2 9769 5.148 3.047 4.977 0.4595 0.9677 0.5715 17732TIP3 H1 9770 5.187 2.979 5.032 0.0529 0.0314 -0.2671 17732TIP3 H2 9771 5.057 3.053 5.005 0.3026 0.6298 0.1457 17733TIP3 OH2 9772 6.995 9.021 3.210 0.2011 -0.0382 -0.7069 17733TIP3 H1 9773 7.081 8.992 3.182 -0.3922 -0.1602 -2.5112 17733TIP3 H2 9774 7.004 9.037 3.304 1.2701 -3.4651 -0.0951 17734TIP3 OH2 9775 1.806 2.018 9.820 -0.1746 0.1815 -0.2448 17734TIP3 H1 9776 1.732 1.976 9.776 0.9716 0.0181 -2.1338 17734TIP3 H2 9777 1.827 2.093 9.766 1.2185 0.0587 0.0748 17735TIP3 OH2 9778 7.621 4.849 2.685 0.0140 0.1270 -0.0211 17735TIP3 H1 9779 7.712 4.852 2.658 0.1669 -1.2258 0.3057 17735TIP3 H2 9780 7.580 4.786 2.626 -0.5748 0.2759 0.2162 17736TIP3 OH2 9781 1.497 11.278 2.140 0.0525 -0.1053 -0.2261 17736TIP3 H1 9782 1.450 11.263 2.222 -0.4632 -0.9164 -0.6590 17736TIP3 H2 9783 1.567 11.339 2.164 -1.0228 0.9013 0.4981 17737TIP3 OH2 9784 2.556 8.486 11.346 -0.0735 -0.1608 0.2001 17737TIP3 H1 9785 2.587 8.548 11.280 0.3591 1.4966 1.8761 17737TIP3 H2 9786 2.636 8.443 11.378 0.2394 1.7278 2.1863 17738TIP3 OH2 9787 10.183 8.557 8.063 0.8601 -0.1695 0.2223 17738TIP3 H1 9788 10.170 8.466 8.038 0.8670 0.3615 -1.9309 17738TIP3 H2 9789 10.214 8.599 7.983 -0.1400 1.9443 0.8876 17739TIP3 OH2 9790 10.039 1.797 12.884 0.6043 -0.3856 -0.0712 17739TIP3 H1 9791 9.952 1.811 12.848 0.4573 -1.8471 -0.3463 17739TIP3 H2 9792 10.052 1.869 12.946 -0.7132 -0.0407 -0.1806 17740TIP3 OH2 9793 7.631 0.602 11.446 0.1640 -0.2641 -0.7321 17740TIP3 H1 9794 7.606 0.515 11.478 1.9041 -0.1912 1.0336 17740TIP3 H2 9795 7.552 0.635 11.404 -0.7678 -2.3986 -0.8138 17741TIP3 OH2 9796 10.423 11.696 3.890 0.1283 -0.9050 -0.6786 17741TIP3 H1 9797 10.347 11.687 3.833 -0.8586 2.1197 0.0091 17741TIP3 H2 9798 10.396 11.656 3.973 -1.1157 0.8932 -0.1612 17742TIP3 OH2 9799 5.631 1.722 9.379 0.1579 -0.6972 -0.0975 17742TIP3 H1 9800 5.624 1.722 9.283 -0.8187 -2.8384 -0.0837 17742TIP3 H2 9801 5.707 1.668 9.398 0.5069 -0.0595 0.3525 17743TIP3 OH2 9802 11.699 2.887 7.988 -0.6065 -0.6964 -0.2145 17743TIP3 H1 9803 11.747 2.829 7.929 1.2081 0.1457 0.3772 17743TIP3 H2 9804 11.702 2.844 8.073 -1.0668 -0.7182 -0.2059 17744TIP3 OH2 9805 11.661 3.272 12.717 0.2122 -0.3669 -0.3167 17744TIP3 H1 9806 11.675 3.192 12.666 -0.3238 -0.2823 -0.6080 17744TIP3 H2 9807 11.628 3.241 12.802 0.5815 -0.4819 -0.2142 17745TIP3 OH2 9808 3.769 1.481 3.839 0.3811 0.0835 0.2579 17745TIP3 H1 9809 3.798 1.499 3.928 1.0773 1.4483 -0.2229 17745TIP3 H2 9810 3.698 1.544 3.823 0.4969 0.0863 -0.2761 17746TIP3 OH2 9811 9.278 6.177 0.802 0.3825 -0.4612 -0.3243 17746TIP3 H1 9812 9.373 6.176 0.810 0.4765 -1.0989 -1.3471 17746TIP3 H2 9813 9.260 6.137 0.717 -0.7341 1.2303 -0.9254 17747TIP3 OH2 9814 5.192 11.357 1.021 0.6361 -0.4943 -0.2762 17747TIP3 H1 9815 5.117 11.352 1.081 1.1838 0.1715 0.4864 17747TIP3 H2 9816 5.157 11.330 0.937 -0.3848 -0.5223 0.1403 17748TIP3 OH2 9817 3.890 5.546 11.603 0.4228 -0.0371 0.0145 17748TIP3 H1 9818 3.901 5.615 11.538 -0.6021 1.4526 1.3617 17748TIP3 H2 9819 3.821 5.490 11.567 0.4391 0.2893 -0.5451 17749TIP3 OH2 9820 1.732 0.655 0.163 -0.3210 -0.3327 -0.4980 17749TIP3 H1 9821 1.799 0.587 0.168 0.8880 0.8582 0.4128 17749TIP3 H2 9822 1.729 0.691 0.252 -1.2548 0.4784 -0.8462 17750TIP3 OH2 9823 6.327 8.968 3.746 -0.0045 0.1516 0.6047 17750TIP3 H1 9824 6.277 9.021 3.808 1.1434 0.1691 1.5421 17750TIP3 H2 9825 6.407 8.945 3.792 0.4000 -0.7639 -0.4906 17751TIP3 OH2 9826 11.564 2.444 3.151 -0.5747 -0.1442 -0.1181 17751TIP3 H1 9827 11.543 2.425 3.060 -0.7024 -1.1326 0.1036 17751TIP3 H2 9828 11.588 2.536 3.151 1.3286 -0.5798 -1.4913 17752TIP3 OH2 9829 11.165 11.190 8.233 0.5534 0.0134 -0.6963 17752TIP3 H1 9830 11.083 11.156 8.197 -1.1461 1.0002 1.9251 17752TIP3 H2 9831 11.232 11.128 8.204 -1.7711 -3.4274 0.6000 17753TIP3 OH2 9832 0.462 10.072 3.950 -0.5646 -0.7490 0.2708 17753TIP3 H1 9833 0.366 10.072 3.949 -0.5634 -0.6674 -0.3930 17753TIP3 H2 9834 0.486 10.067 3.857 0.0624 2.0933 0.1681 17754TIP3 OH2 9835 7.674 11.281 3.110 0.2171 -0.0896 0.1084 17754TIP3 H1 9836 7.709 11.369 3.096 2.3915 -0.8626 0.3071 17754TIP3 H2 9837 7.704 11.231 3.034 -0.3941 -0.8368 0.3462 17755TIP3 OH2 9838 11.475 10.008 4.764 -0.2718 0.0346 0.2903 17755TIP3 H1 9839 11.386 10.044 4.771 -0.9309 -1.4337 -0.0291 17755TIP3 H2 9840 11.463 9.914 4.778 1.2149 -0.2083 0.0194 17756TIP3 OH2 9841 1.256 8.883 2.645 -0.0684 -0.1926 0.5576 17756TIP3 H1 9842 1.185 8.921 2.697 1.0705 2.0787 0.5955 17756TIP3 H2 9843 1.335 8.928 2.677 1.2810 -1.9865 -0.0872 17757TIP3 OH2 9844 0.915 8.122 2.739 -0.1764 0.0140 -0.3240 17757TIP3 H1 9845 0.876 8.134 2.825 -0.8249 0.2334 -0.6463 17757TIP3 H2 9846 0.849 8.074 2.688 0.7964 -1.4630 -0.2530 17758TIP3 OH2 9847 1.444 4.380 3.444 0.2516 -0.2265 0.0783 17758TIP3 H1 9848 1.501 4.456 3.451 -0.4681 0.3357 -0.0339 17758TIP3 H2 9849 1.356 4.414 3.462 -0.1605 -0.9086 -0.5674 17759TIP3 OH2 9850 9.625 6.728 3.088 -0.1928 0.0292 -0.1608 17759TIP3 H1 9851 9.655 6.725 2.997 0.2308 -2.4956 -0.0058 17759TIP3 H2 9852 9.529 6.732 3.082 -0.3205 -2.2888 -0.8288 17760TIP3 OH2 9853 0.993 8.269 3.244 -0.5590 0.1254 0.5402 17760TIP3 H1 9854 1.020 8.189 3.289 -0.5311 0.3968 1.0242 17760TIP3 H2 9855 0.948 8.239 3.165 0.8108 -0.3526 -0.0984 17761TIP3 OH2 9856 8.726 7.229 9.894 0.0696 -0.2704 -0.3223 17761TIP3 H1 9857 8.653 7.171 9.873 -1.5765 1.4902 0.1997 17761TIP3 H2 9858 8.685 7.305 9.936 1.8864 1.9324 -2.2125 17762TIP3 OH2 9859 6.317 4.017 1.201 -0.2208 -0.2959 0.2108 17762TIP3 H1 9860 6.283 4.096 1.158 1.2545 -0.5796 -1.5996 17762TIP3 H2 9861 6.238 3.968 1.226 -1.1547 1.4147 0.8099 17763TIP3 OH2 9862 4.205 0.250 1.954 0.3488 0.2829 -0.1517 17763TIP3 H1 9863 4.248 0.331 1.981 -0.5932 1.3123 -1.5571 17763TIP3 H2 9864 4.113 0.275 1.943 0.1867 -0.7621 -1.4207 17764TIP3 OH2 9865 9.541 1.014 1.732 -0.2428 0.8379 0.1606 17764TIP3 H1 9866 9.602 1.078 1.770 0.4731 1.1013 -1.3713 17764TIP3 H2 9867 9.511 0.963 1.807 2.7565 -0.0833 0.8612 17765TIP3 OH2 9868 1.655 7.755 10.455 0.4527 0.1534 -0.5896 17765TIP3 H1 9869 1.563 7.763 10.433 1.1372 2.1058 -3.2815 17765TIP3 H2 9870 1.674 7.831 10.509 0.9649 1.3207 -2.3120 17766TIP3 OH2 9871 8.490 1.403 12.596 0.4074 -0.2967 0.4177 17766TIP3 H1 9872 8.477 1.484 12.646 0.2135 -0.5713 0.8102 17766TIP3 H2 9873 8.425 1.407 12.526 -0.0466 -0.4261 0.8291 17767TIP3 OH2 9874 7.817 7.301 2.265 0.5005 0.3088 -0.0318 17767TIP3 H1 9875 7.899 7.293 2.314 0.5995 0.3357 -0.1945 17767TIP3 H2 9876 7.837 7.268 2.178 -0.3905 -2.3928 0.6807 17768TIP3 OH2 9877 0.294 9.582 3.257 -0.3178 0.2908 -0.5490 17768TIP3 H1 9878 0.247 9.569 3.339 -0.1670 1.9514 -0.1688 17768TIP3 H2 9879 0.307 9.494 3.223 -2.0888 -0.3188 0.2323 17769TIP3 OH2 9880 4.541 9.861 8.595 0.5230 -0.1445 -0.6672 17769TIP3 H1 9881 4.540 9.944 8.642 1.1697 -0.2187 -0.5101 17769TIP3 H2 9882 4.547 9.886 8.503 0.0941 -0.0144 -0.6650 17770TIP3 OH2 9883 8.547 2.754 0.665 0.4197 0.1807 0.4158 17770TIP3 H1 9884 8.470 2.698 0.657 -0.7694 1.6114 1.2963 17770TIP3 H2 9885 8.556 2.793 0.578 1.8175 -1.9749 -0.4892 17771TIP3 OH2 9886 8.457 6.254 8.853 0.4374 0.5737 -0.1064 17771TIP3 H1 9887 8.539 6.238 8.901 0.8841 1.4902 -0.5204 17771TIP3 H2 9888 8.424 6.167 8.831 0.9897 0.1747 0.5771 17772TIP3 OH2 9889 1.768 11.310 0.700 0.1705 -0.4133 0.2584 17772TIP3 H1 9890 1.746 11.236 0.757 -3.5223 0.1867 -0.1175 17772TIP3 H2 9891 1.718 11.383 0.736 -0.5413 0.5333 -2.4298 17773TIP3 OH2 9892 1.194 9.312 9.755 0.0466 0.6366 0.0178 17773TIP3 H1 9893 1.165 9.271 9.674 -0.2583 1.1517 -0.1324 17773TIP3 H2 9894 1.159 9.401 9.752 0.6942 0.9158 0.3473 17774TIP3 OH2 9895 7.873 4.591 9.603 0.1841 -0.0706 -0.5551 17774TIP3 H1 9896 7.905 4.595 9.513 0.9459 0.8714 -0.2538 17774TIP3 H2 9897 7.787 4.632 9.600 -0.2873 -1.0345 -1.0380 17775TIP3 OH2 9898 0.815 3.050 13.150 0.1990 0.2198 0.0730 17775TIP3 H1 9899 0.829 3.104 13.072 -1.1866 -0.2015 -0.5019 17775TIP3 H2 9900 0.883 2.983 13.145 0.7194 0.7602 -0.2484 17776TIP3 OH2 9901 0.867 2.838 11.952 -0.2881 -0.4713 0.3251 17776TIP3 H1 9902 0.913 2.761 11.983 0.1510 -0.0460 0.7476 17776TIP3 H2 9903 0.774 2.817 11.963 -0.1540 -0.5288 1.4370 17777TIP3 OH2 9904 3.905 7.975 4.234 0.2011 -0.5248 -0.0248 17777TIP3 H1 9905 3.957 8.002 4.310 0.4870 0.8604 -0.6717 17777TIP3 H2 9906 3.828 7.934 4.272 0.4298 -0.0452 1.0228 17778TIP3 OH2 9907 4.123 3.463 10.295 0.1395 -0.0163 -0.3570 17778TIP3 H1 9908 4.186 3.498 10.232 -0.1727 -0.6940 -1.0607 17778TIP3 H2 9909 4.073 3.398 10.245 0.1172 -0.8230 0.6890 17779TIP3 OH2 9910 3.054 7.413 3.240 -0.1339 -0.1821 -0.1009 17779TIP3 H1 9911 3.032 7.329 3.199 2.1899 -1.7788 1.6422 17779TIP3 H2 9912 3.026 7.403 3.331 0.2965 0.9033 0.1661 17780TIP3 OH2 9913 11.184 6.726 12.534 -0.2759 -0.0374 0.0039 17780TIP3 H1 9914 11.226 6.798 12.583 1.6982 -1.4919 0.5926 17780TIP3 H2 9915 11.252 6.696 12.474 -1.1482 -1.2760 -0.3946 17781TIP3 OH2 9916 5.599 4.421 3.836 0.4592 0.2776 -0.4788 17781TIP3 H1 9917 5.555 4.463 3.763 -0.6181 0.5341 0.2860 17781TIP3 H2 9918 5.578 4.328 3.827 -0.3320 0.4057 -0.0843 17782TIP3 OH2 9919 4.227 4.567 11.352 -0.0986 0.0164 0.1391 17782TIP3 H1 9920 4.202 4.537 11.265 -0.5615 -0.9321 0.5769 17782TIP3 H2 9921 4.163 4.634 11.374 -0.3639 -0.1871 -0.0063 17783TIP3 OH2 9922 7.278 3.188 1.473 -0.0887 -0.1742 0.3482 17783TIP3 H1 9923 7.359 3.159 1.429 0.9099 -0.1265 2.0672 17783TIP3 H2 9924 7.307 3.258 1.532 -1.5549 0.4479 0.3590 17784TIP3 OH2 9925 6.109 4.915 4.293 0.4386 -0.0173 0.0125 17784TIP3 H1 9926 6.156 4.899 4.374 -0.5295 -2.5807 0.1627 17784TIP3 H2 9927 6.059 4.835 4.278 -1.9743 1.6104 -1.3916 17785TIP3 OH2 9928 4.292 7.777 10.356 -0.2922 -0.4965 0.1424 17785TIP3 H1 9929 4.376 7.821 10.343 -0.0495 -0.7965 0.6582 17785TIP3 H2 9930 4.266 7.747 10.269 0.0015 -0.1682 -0.0619 17786TIP3 OH2 9931 7.282 6.626 3.747 -0.2303 -0.0985 0.0212 17786TIP3 H1 9932 7.240 6.542 3.728 -2.1740 0.7719 0.2419 17786TIP3 H2 9933 7.334 6.609 3.826 0.1614 -1.3008 -0.4619 17787TIP3 OH2 9934 6.241 9.767 0.697 -0.0915 -0.5788 -0.1744 17787TIP3 H1 9935 6.184 9.802 0.765 0.8255 0.4297 0.1012 17787TIP3 H2 9936 6.330 9.782 0.731 0.4465 1.3188 -2.2029 17788TIP3 OH2 9937 7.648 0.808 0.461 -0.3076 -0.1129 0.2743 17788TIP3 H1 9938 7.571 0.781 0.511 -1.4707 1.4375 -0.5859 17788TIP3 H2 9939 7.645 0.755 0.381 -0.9037 0.4408 -0.0788 17789TIP3 OH2 9940 11.559 6.363 8.802 -0.4179 -0.2997 -0.3865 17789TIP3 H1 9941 11.550 6.456 8.780 1.6770 -0.3862 -1.9061 17789TIP3 H2 9942 11.516 6.354 8.887 0.1618 2.2764 0.2654 17790TIP3 OH2 9943 2.675 4.089 10.269 0.1997 0.0896 -0.1977 17790TIP3 H1 9944 2.753 4.043 10.299 0.7801 -1.0279 -3.1626 17790TIP3 H2 9945 2.688 4.179 10.297 2.5853 -0.0682 -0.6151 17791TIP3 OH2 9946 11.542 10.497 9.136 0.5143 -0.3411 -0.2925 17791TIP3 H1 9947 11.508 10.526 9.220 1.8368 -0.3671 0.2735 17791TIP3 H2 9948 11.625 10.453 9.157 0.9012 -0.2818 -1.5956 17792TIP3 OH2 9949 9.868 4.216 1.945 1.0983 -0.0965 0.7655 17792TIP3 H1 9950 9.903 4.171 2.022 1.3405 -0.5575 0.3954 17792TIP3 H2 9951 9.902 4.166 1.870 2.9177 1.7694 0.2508 17793TIP3 OH2 9952 10.805 5.045 -0.016 0.4872 0.0341 -0.7842 17793TIP3 H1 9953 10.781 5.135 -0.039 0.4631 -0.1470 -1.4654 17793TIP3 H2 9954 10.765 5.032 0.070 2.5153 1.4955 0.4869 17794TIP3 OH2 9955 1.936 8.511 10.141 0.2273 0.2297 0.5972 17794TIP3 H1 9956 1.959 8.419 10.126 1.9013 0.8428 -0.9441 17794TIP3 H2 9957 2.018 8.558 10.131 -0.9819 2.1606 -1.1855 17795TIP3 OH2 9958 10.954 5.024 8.672 0.2215 0.2363 -0.3797 17795TIP3 H1 9959 10.998 5.098 8.632 -1.2533 0.6359 -1.3399 17795TIP3 H2 9960 10.874 5.060 8.708 1.4750 -0.0948 3.0918 17796TIP3 OH2 9961 4.051 9.968 10.765 -0.2136 -0.2277 0.2074 17796TIP3 H1 9962 4.033 9.894 10.708 -2.5923 1.4111 -1.3823 17796TIP3 H2 9963 4.058 10.043 10.706 -1.0576 1.2815 1.9071 17797TIP3 OH2 9964 5.959 7.364 2.466 -0.2922 0.3166 0.1905 17797TIP3 H1 9965 5.932 7.279 2.499 -0.9097 0.4889 0.1379 17797TIP3 H2 9966 5.892 7.425 2.498 0.3551 0.8452 0.5566 17798TIP3 OH2 9967 3.218 0.765 0.128 -0.1424 -0.4445 0.6620 17798TIP3 H1 9968 3.179 0.777 0.215 -1.9832 1.7001 -0.3670 17798TIP3 H2 9969 3.253 0.851 0.106 -0.0954 -0.8387 -0.8909 17799TIP3 OH2 9970 2.192 9.538 11.672 0.3006 -0.1476 -0.4200 17799TIP3 H1 9971 2.161 9.449 11.655 -0.2820 -0.5685 2.4489 17799TIP3 H2 9972 2.112 9.591 11.677 0.5738 0.3242 -0.9225 17800TIP3 OH2 9973 7.368 4.912 3.179 -0.6203 0.6008 0.5924 17800TIP3 H1 9974 7.338 4.821 3.178 2.4690 -0.5079 -0.0209 17800TIP3 H2 9975 7.419 4.920 3.260 0.0332 1.4766 0.1052 17801TIP3 OH2 9976 10.000 8.409 1.561 -0.0649 0.0199 0.4751 17801TIP3 H1 9977 9.964 8.427 1.648 -0.7647 -1.2758 0.4684 17801TIP3 H2 9978 10.031 8.319 1.565 -0.4789 -0.2006 -0.7369 17802TIP3 OH2 9979 1.155 6.831 9.921 -0.0861 0.0825 -0.0843 17802TIP3 H1 9980 1.076 6.817 9.869 0.6101 1.3274 -1.5849 17802TIP3 H2 9981 1.134 6.907 9.976 0.0485 0.3995 -0.4664 17803TIP3 OH2 9982 3.475 11.599 1.574 0.7744 -0.6939 0.9755 17803TIP3 H1 9983 3.533 11.524 1.562 -0.6300 -1.6447 -0.2936 17803TIP3 H2 9984 3.387 11.561 1.574 -0.0393 1.0338 -0.7299 17804TIP3 OH2 9985 4.462 8.152 10.233 -0.3299 0.0964 0.2632 17804TIP3 H1 9986 4.548 8.124 10.263 0.4906 1.6872 -0.4992 17804TIP3 H2 9987 4.439 8.090 10.164 1.0796 0.7642 -0.8523 17805TIP3 OH2 9988 1.149 8.319 0.366 -0.4685 -0.0016 0.0576 17805TIP3 H1 9989 1.082 8.262 0.328 -2.1556 1.5231 0.6139 17805TIP3 H2 9990 1.102 8.372 0.430 1.5385 0.2648 1.3829 17806TIP3 OH2 9991 5.510 6.783 1.380 -0.5183 0.0334 -0.2038 17806TIP3 H1 9992 5.559 6.786 1.298 -1.0662 -1.1335 -0.5943 17806TIP3 H2 9993 5.496 6.875 1.403 0.3020 0.3751 -1.0075 17807TIP3 OH2 9994 11.367 0.804 4.739 0.1726 -0.4134 0.2073 17807TIP3 H1 9995 11.408 0.823 4.823 0.2478 0.5264 -0.0279 17807TIP3 H2 9996 11.370 0.887 4.692 -1.7719 -0.3794 0.0844 17808TIP3 OH2 9997 0.527 0.489 8.466 0.0320 0.1915 -0.2710 17808TIP3 H1 9998 0.582 0.439 8.526 -0.1301 0.8990 0.4906 17808TIP3 H2 9999 0.589 0.536 8.410 0.2120 0.6483 0.2989 17809TIP3 OH210000 7.732 2.787 9.121 -0.4854 -0.4305 0.0908 17809TIP3 H110001 7.689 2.856 9.071 -0.2911 0.3391 0.9676 17809TIP3 H210002 7.782 2.737 9.055 -1.1707 -0.1596 -0.6410 17810TIP3 OH210003 4.560 1.690 0.724 0.4489 -0.5020 0.2729 17810TIP3 H110004 4.606 1.742 0.789 -0.6864 -2.1860 2.5385 17810TIP3 H210005 4.625 1.677 0.654 1.3251 2.2901 0.4611 17811TIP3 OH210006 4.918 2.576 10.804 -0.4405 -0.3889 -0.3857 17811TIP3 H110007 4.850 2.532 10.855 -0.6034 -1.5111 -1.5217 17811TIP3 H210008 4.990 2.513 10.798 0.4485 0.5204 0.2138 17812TIP3 OH210009 0.797 4.123 10.908 0.1613 -0.2874 0.0893 17812TIP3 H110010 0.787 4.208 10.865 0.1619 0.8798 2.2970 17812TIP3 H210011 0.793 4.060 10.836 -1.3788 1.4565 -1.4654 17813TIP3 OH210012 0.474 6.006 8.718 0.3636 -0.2526 -0.3680 17813TIP3 H110013 0.466 5.946 8.643 2.0692 -0.4509 -0.4273 17813TIP3 H210014 0.516 5.954 8.786 -2.1476 -0.4139 1.1970 17814TIP3 OH210015 4.233 3.005 12.362 0.3759 0.1890 -0.4775 17814TIP3 H110016 4.250 3.059 12.285 -1.1989 -0.0537 -1.0360 17814TIP3 H210017 4.251 3.063 12.437 -0.7951 1.3335 -1.0517 17815TIP3 OH210018 4.974 1.191 10.578 -0.0898 0.5459 0.1302 17815TIP3 H110019 4.967 1.126 10.647 -1.0026 1.6344 1.1015 17815TIP3 H210020 4.991 1.273 10.624 -0.7054 1.3003 -0.9371 17816TIP3 OH210021 9.912 10.416 1.050 0.2596 -0.1380 0.0153 17816TIP3 H110022 9.935 10.508 1.041 -1.8647 0.2466 -2.6769 17816TIP3 H210023 9.839 10.415 1.112 1.1331 -0.1944 1.0577 17817TIP3 OH210024 1.854 2.435 4.383 -0.1252 0.2676 -0.2158 17817TIP3 H110025 1.838 2.420 4.289 -0.8985 1.4435 -0.2884 17817TIP3 H210026 1.797 2.372 4.427 1.6965 -1.7207 -0.4826 17818TIP3 OH210027 7.826 9.158 4.287 0.6761 0.1268 -0.3505 17818TIP3 H110028 7.919 9.158 4.310 0.4882 -2.3176 0.7526 17818TIP3 H210029 7.782 9.123 4.364 -1.2431 1.6254 -0.6926 17819TIP3 OH210030 10.029 5.617 2.737 -0.4782 -0.0788 -0.1472 17819TIP3 H110031 9.959 5.566 2.696 -0.7246 1.2963 -1.5013 17819TIP3 H210032 10.106 5.559 2.732 -1.2202 -1.1272 0.2693 17820TIP3 OH210033 3.044 11.534 3.164 -0.3385 -0.1830 0.0784 17820TIP3 H110034 2.986 11.593 3.116 -0.0662 0.7307 0.8384 17820TIP3 H210035 3.071 11.584 3.241 -0.4943 -1.4815 1.0178 17821TIP3 OH210036 8.052 3.091 2.484 0.2536 -0.4530 0.4016 17821TIP3 H110037 8.088 3.003 2.477 -1.9718 -1.5865 1.9754 17821TIP3 H210038 7.957 3.078 2.489 -0.4442 2.2817 -2.4820 17822TIP3 OH210039 7.544 0.546 2.948 -0.5430 -0.4931 -0.1297 17822TIP3 H110040 7.624 0.530 2.999 -0.6123 0.4728 0.3071 17822TIP3 H210041 7.576 0.558 2.858 -0.3863 -1.8561 -0.2763 17823TIP3 OH210042 6.080 3.467 3.878 0.4873 -0.2265 0.3435 17823TIP3 H110043 6.065 3.534 3.944 0.0540 0.4200 -0.3902 17823TIP3 H210044 6.150 3.502 3.823 3.6192 -2.3644 2.5870 17824TIP3 OH210045 0.252 1.206 0.137 0.1818 0.1393 0.3172 17824TIP3 H110046 0.308 1.137 0.173 0.7771 -0.9475 -2.4600 17824TIP3 H210047 0.291 1.288 0.168 2.2581 -0.6482 -0.0970 17825TIP3 OH210048 1.702 8.413 11.639 -0.3168 1.4440 -0.4022 17825TIP3 H110049 1.714 8.476 11.568 -1.5246 2.1466 -0.0176 17825TIP3 H210050 1.613 8.379 11.626 -0.7620 1.9704 1.0523 17826TIP3 OH210051 0.621 5.246 3.361 0.2452 0.2614 -0.5244 17826TIP3 H110052 0.528 5.245 3.338 0.4251 0.3986 -1.2768 17826TIP3 H210053 0.622 5.260 3.456 -0.4855 1.7328 -0.6956 17827TIP3 OH210054 9.939 9.952 1.390 0.1788 -0.4664 -0.3172 17827TIP3 H110055 9.976 9.937 1.477 -0.3576 -0.9203 -0.1623 17827TIP3 H210056 9.845 9.954 1.404 0.0674 -0.9743 -0.9489 17828TIP3 OH210057 10.392 8.993 1.805 -0.2673 -0.1418 0.4764 17828TIP3 H110058 10.438 9.011 1.887 -0.1626 0.6039 0.2633 17828TIP3 H210059 10.309 9.040 1.813 0.0657 0.5731 -0.1504 17829TIP3 OH210060 9.323 7.806 0.991 0.6139 0.0234 0.0690 17829TIP3 H110061 9.321 7.711 0.988 -1.6908 -0.0175 1.4811 17829TIP3 H210062 9.320 7.828 1.084 -2.3891 1.4322 -0.2444 17830TIP3 OH210063 9.769 0.279 2.052 0.5362 0.0644 -0.0317 17830TIP3 H110064 9.760 0.369 2.081 0.7726 1.1835 -3.0455 17830TIP3 H210065 9.678 0.248 2.043 0.3854 0.7538 -0.9999 17831TIP3 OH210066 8.483 3.427 3.605 0.6272 -0.1149 1.1241 17831TIP3 H110067 8.507 3.341 3.571 -0.9876 -0.5963 1.1412 17831TIP3 H210068 8.545 3.487 3.563 0.6519 -1.0676 -0.2662 17832TIP3 OH210069 11.546 3.101 9.046 0.1065 0.0777 -0.4623 17832TIP3 H110070 11.608 3.083 9.117 0.0948 -0.1609 -0.5107 17832TIP3 H210071 11.591 3.167 8.992 0.3941 -0.2232 -0.5947 17833TIP3 OH210072 5.118 5.634 1.127 0.5412 -0.3519 -0.5196 17833TIP3 H110073 5.133 5.571 1.057 -2.0312 -1.1058 -0.5052 17833TIP3 H210074 5.123 5.583 1.207 0.8558 -0.0196 -0.3217 17834TIP3 OH210075 8.109 4.077 11.448 -0.2089 0.1186 -0.2162 17834TIP3 H110076 8.170 4.126 11.393 -0.7890 -0.0342 -1.0173 17834TIP3 H210077 8.145 3.988 11.450 -0.2262 0.1042 -0.4314 17835TIP3 OH210078 5.228 7.856 4.049 0.2168 -0.3895 -0.0760 17835TIP3 H110079 5.200 7.944 4.075 1.0227 -0.6394 1.8015 17835TIP3 H210080 5.324 7.858 4.058 0.1867 -1.6490 0.6800 17836TIP3 OH210081 9.941 10.543 8.154 -0.0569 0.3374 -0.2736 17836TIP3 H110082 9.884 10.579 8.086 0.3776 0.0535 -0.7879 17836TIP3 H210083 10.025 10.585 8.140 -0.0797 0.6103 0.3716 17837TIP3 OH210084 10.034 11.370 2.801 -0.1475 -0.6015 -0.1243 17837TIP3 H110085 10.019 11.403 2.712 -0.0673 -0.6567 -0.1591 17837TIP3 H210086 10.020 11.276 2.794 1.1570 -0.8000 -0.3790 17838TIP3 OH210087 1.678 2.204 8.574 -0.5041 -0.4798 0.3073 17838TIP3 H110088 1.677 2.145 8.498 0.7646 0.7086 -0.6984 17838TIP3 H210089 1.670 2.291 8.536 -1.6259 0.0621 1.7092 17839TIP3 OH210090 8.937 6.474 2.259 0.0225 0.0027 -0.1589 17839TIP3 H110091 8.933 6.381 2.279 1.7886 0.2124 1.4653 17839TIP3 H210092 8.949 6.478 2.164 -0.4195 -1.4076 -0.2868 17840TIP3 OH210093 7.451 4.344 0.719 0.0289 -0.1145 0.3485 17840TIP3 H110094 7.482 4.434 0.724 -1.3361 0.3146 1.5649 17840TIP3 H210095 7.368 4.349 0.671 0.0359 -0.7588 0.2567 17841TIP3 OH210096 6.061 5.971 3.044 0.2768 -0.0765 0.1624 17841TIP3 H110097 6.111 6.021 3.108 0.6913 0.2600 -0.4123 17841TIP3 H210098 6.090 5.881 3.056 -0.8710 -0.2769 1.5704 17842TIP3 OH210099 10.167 1.771 12.651 -0.1126 0.3217 0.3120 17842TIP3 H110100 10.122 1.852 12.628 -1.5554 -0.8452 -1.1340 17842TIP3 H210101 10.140 1.753 12.741 -0.7698 0.7891 0.2091 17843TIP3 OH210102 7.002 5.871 9.468 0.0463 0.3394 0.3706 17843TIP3 H110103 7.029 5.787 9.505 2.1244 0.8415 0.1454 17843TIP3 H210104 6.971 5.850 9.380 0.8791 -0.1826 0.1861 17844TIP3 OH210105 4.159 10.974 3.984 -0.1310 -0.1498 -0.2122 17844TIP3 H110106 4.220 11.022 4.040 -1.0552 -0.3764 1.0290 17844TIP3 H210107 4.214 10.913 3.935 0.8618 1.0067 -0.5928 17845TIP3 OH210108 4.355 10.600 2.469 0.2540 -0.3273 -0.0609 17845TIP3 H110109 4.362 10.682 2.421 4.6802 -0.1957 0.4053 17845TIP3 H210110 4.342 10.626 2.560 0.1235 -0.2322 -0.1062 17846TIP3 OH210111 4.608 6.941 0.655 0.0878 -0.4415 0.1616 17846TIP3 H110112 4.682 7.001 0.662 0.6011 -1.1346 0.9372 17846TIP3 H210113 4.647 6.856 0.634 -0.6802 -0.4036 -1.5477 17847TIP3 OH210114 7.493 7.704 2.802 0.0104 0.3466 0.4510 17847TIP3 H110115 7.545 7.660 2.869 1.6724 -0.0941 -1.0228 17847TIP3 H210116 7.556 7.761 2.757 -1.6707 2.8022 1.0263 17848TIP3 OH210117 6.290 7.969 10.349 0.0312 -0.6466 -0.1925 17848TIP3 H110118 6.217 7.927 10.394 0.4028 0.0300 1.0773 17848TIP3 H210119 6.367 7.918 10.374 0.1265 -0.8502 -0.8579 17849TIP3 OH210120 6.457 5.761 4.690 -0.2359 -0.0754 0.5330 17849TIP3 H110121 6.410 5.845 4.692 0.1225 0.1193 1.4953 17849TIP3 H210122 6.400 5.701 4.738 -0.8837 -0.6198 -0.8608 17850TIP3 OH210123 7.793 0.208 11.426 -0.4437 -0.4255 -0.0439 17850TIP3 H110124 7.845 0.155 11.486 -0.4476 -1.5258 -0.9848 17850TIP3 H210125 7.857 0.250 11.369 -0.4909 -0.1728 0.0889 17851TIP3 OH210126 4.060 0.885 4.402 0.0832 -0.3287 -0.5684 17851TIP3 H110127 4.004 0.841 4.467 1.4246 -0.8200 0.3067 17851TIP3 H210128 4.149 0.857 4.425 0.9802 2.5054 -0.2586 17852TIP3 OH210129 0.085 3.563 3.231 -0.1285 -0.2736 -0.3229 17852TIP3 H110130 0.111 3.513 3.154 2.1798 1.4466 -0.7631 17852TIP3 H210131 0.146 3.637 3.235 0.4734 -0.7220 3.6637 17853TIP3 OH210132 0.398 8.180 11.352 -0.1031 -0.4154 -0.0739 17853TIP3 H110133 0.398 8.269 11.315 2.0579 0.5786 2.0039 17853TIP3 H210134 0.432 8.125 11.281 -0.0930 0.6587 -0.9318 17854TIP3 OH210135 8.941 5.806 10.466 -0.6789 0.2857 -0.0481 17854TIP3 H110136 8.851 5.832 10.451 -0.6202 -0.1522 -1.2604 17854TIP3 H210137 8.993 5.866 10.412 -0.3619 -0.4572 -0.5932 17855TIP3 OH210138 2.677 4.122 3.493 0.1449 0.3455 0.2408 17855TIP3 H110139 2.740 4.130 3.421 -0.1240 2.4436 0.1641 17855TIP3 H210140 2.609 4.185 3.472 -0.3299 0.4496 1.9550 17856TIP3 OH210141 10.674 3.606 3.826 -0.1810 -0.5338 -0.2797 17856TIP3 H110142 10.721 3.588 3.907 -0.5228 -0.9359 -0.1641 17856TIP3 H210143 10.582 3.612 3.853 -0.1272 1.0971 -0.3662 17857TIP3 OH210144 0.982 5.551 1.336 -0.2548 0.5764 0.2658 17857TIP3 H110145 0.921 5.575 1.405 -0.5077 -0.7270 0.5217 17857TIP3 H210146 1.030 5.475 1.371 1.7346 1.7396 0.1875 17858TIP3 OH210147 0.015 9.977 9.996 -0.2154 -0.5623 0.0920 17858TIP3 H110148 0.057 9.957 10.080 0.2134 0.1491 0.0503 17858TIP3 H210149 0.028 9.898 9.944 0.9893 -0.3883 0.1126 17859TIP3 OH210150 1.389 9.213 9.243 0.1775 0.0026 -0.1447 17859TIP3 H110151 1.293 9.218 9.243 0.0769 -1.3104 -1.5584 17859TIP3 H210152 1.410 9.159 9.319 -0.0593 1.7159 1.2003 17860TIP3 OH210153 8.053 1.269 3.685 0.1685 -0.1156 -0.0031 17860TIP3 H110154 7.971 1.221 3.676 0.3697 -1.0125 2.2248 17860TIP3 H210155 8.071 1.268 3.779 1.1435 2.7831 -0.0391 17861TIP3 OH210156 5.785 11.725 2.406 -0.1780 -0.1621 0.2966 17861TIP3 H110157 5.821 11.811 2.430 -0.2619 0.1030 -0.4963 17861TIP3 H210158 5.727 11.744 2.332 -0.5286 -0.8436 0.3960 17862TIP3 OH210159 2.817 9.901 2.767 0.1752 0.1348 0.0479 17862TIP3 H110160 2.893 9.845 2.748 0.2425 0.3132 -0.2191 17862TIP3 H210161 2.748 9.868 2.709 0.1082 0.0982 0.1486 17863TIP3 OH210162 8.376 9.445 0.088 -0.5920 -0.2956 -0.2283 17863TIP3 H110163 8.427 9.517 0.051 -0.5276 -1.1910 -1.9451 17863TIP3 H210164 8.300 9.488 0.128 -0.0511 0.7962 -0.3239 17864TIP3 OH210165 2.679 6.680 10.894 0.1108 -0.0940 0.6161 17864TIP3 H110166 2.674 6.588 10.918 -0.8306 -0.8784 -2.2430 17864TIP3 H210167 2.681 6.681 10.799 1.2104 2.8259 0.5410 17865TIP3 OH210168 4.053 5.705 1.421 -0.0794 0.3468 -0.1703 17865TIP3 H110169 3.959 5.689 1.432 0.0031 -0.4642 -0.5197 17865TIP3 H210170 4.061 5.750 1.337 -0.3302 2.4890 0.8948 17866TIP3 OH210171 5.114 0.851 3.122 0.2084 0.1136 -0.0248 17866TIP3 H110172 5.105 0.774 3.178 0.0152 0.9428 1.1266 17866TIP3 H210173 5.208 0.871 3.124 0.3730 -0.5293 -0.9463 17867TIP3 OH210174 1.677 4.555 11.401 0.3382 -0.0933 0.2918 17867TIP3 H110175 1.714 4.480 11.354 -1.8091 -1.4945 0.6814 17867TIP3 H210176 1.626 4.602 11.335 -0.8032 -0.7571 0.6665 17868TIP3 OH210177 6.837 11.374 12.927 -0.2530 -0.2751 0.6255 17868TIP3 H110178 6.892 11.303 12.959 2.2929 -0.0625 -2.8244 17868TIP3 H210179 6.895 11.450 12.922 -2.1524 1.3448 1.3817 17869TIP3 OH210180 10.194 1.476 13.025 -0.1291 -0.4917 0.2109 17869TIP3 H110181 10.140 1.548 12.992 -2.1768 -1.5300 1.1321 17869TIP3 H210182 10.211 1.422 12.948 -2.6632 -1.5044 0.2510 17870TIP3 OH210183 11.135 9.358 9.662 0.4150 -0.1477 -0.5996 17870TIP3 H110184 11.230 9.349 9.669 0.2283 -1.5309 0.6948 17870TIP3 H210185 11.104 9.270 9.639 -0.4608 0.6251 -2.5406 17871TIP3 OH210186 1.712 0.526 2.438 -0.3229 -0.4138 -0.5419 17871TIP3 H110187 1.706 0.601 2.497 3.3341 0.7494 -1.3770 17871TIP3 H210188 1.667 0.554 2.359 -0.8762 0.0021 -0.0928 17872TIP3 OH210189 9.012 6.259 11.331 0.3515 -0.4371 0.0769 17872TIP3 H110190 8.999 6.269 11.237 2.0036 -0.2351 -0.1586 17872TIP3 H210191 8.924 6.269 11.368 -0.0648 1.6661 -1.2546 17873TIP3 OH210192 9.721 0.083 11.311 0.1188 0.1794 0.0437 17873TIP3 H110193 9.645 0.082 11.254 -0.5089 -0.7759 0.8622 17873TIP3 H210194 9.770 0.161 11.285 0.9331 -1.2122 -3.1472 17874TIP3 OH210195 3.819 11.230 3.769 0.1655 0.7741 0.5669 17874TIP3 H110196 3.835 11.205 3.678 -2.0481 3.3237 -0.6662 17874TIP3 H210197 3.746 11.175 3.796 1.0876 -0.2718 0.9804 17875TIP3 OH210198 8.881 9.964 9.899 0.4294 -0.1430 0.0627 17875TIP3 H110199 8.960 9.947 9.951 0.1635 0.4048 0.6595 17875TIP3 H210200 8.870 10.059 9.903 0.3911 -0.0917 -0.9956 17876TIP3 OH210201 4.864 8.851 2.594 -0.1555 -0.0483 -0.5615 17876TIP3 H110202 4.915 8.913 2.647 0.0456 -1.1678 0.5868 17876TIP3 H210203 4.930 8.798 2.549 -0.3147 -0.2492 -0.5583 17877TIP3 OH210204 9.038 1.609 1.714 0.5843 -0.1449 -0.4252 17877TIP3 H110205 9.003 1.557 1.786 0.1756 0.1345 -0.4234 17877TIP3 H210206 9.002 1.568 1.635 -0.9662 1.0301 -0.3672 17878TIP3 OH210207 8.662 3.986 10.037 0.0052 -0.2103 0.5077 17878TIP3 H110208 8.665 4.047 9.963 0.7545 -0.6042 0.2032 17878TIP3 H210209 8.623 4.037 10.108 0.0909 0.4503 0.0916 17879TIP3 OH210210 9.382 1.668 3.254 0.1920 -0.1976 -0.3078 17879TIP3 H110211 9.292 1.635 3.244 -0.0251 -0.4152 1.9440 17879TIP3 H210212 9.437 1.599 3.216 -0.4277 -1.9056 1.7045 17880TIP3 OH210213 5.323 8.990 9.217 0.5729 -0.3968 0.2625 17880TIP3 H110214 5.352 9.014 9.129 -1.5787 2.0024 0.1102 17880TIP3 H210215 5.246 8.935 9.203 0.1732 0.0606 0.6163 17881TIP3 OH210216 2.083 5.983 0.412 -0.3219 0.2760 -0.0725 17881TIP3 H110217 2.097 6.026 0.328 0.3952 0.3855 0.0970 17881TIP3 H210218 2.154 5.919 0.419 1.3494 2.1599 1.6554 17882TIP3 OH210219 0.478 4.427 2.866 -0.4447 -0.2021 0.1815 17882TIP3 H110220 0.533 4.450 2.942 1.1238 -0.0890 -0.9418 17882TIP3 H210221 0.417 4.500 2.857 0.6234 0.7144 0.1959 17883TIP3 OH210222 7.867 6.401 10.448 0.1319 0.2124 -0.1712 17883TIP3 H110223 7.813 6.420 10.524 -0.4594 2.3931 -1.0399 17883TIP3 H210224 7.843 6.469 10.384 1.1521 -1.0656 -2.0126 17884TIP3 OH210225 0.059 4.542 3.234 0.8540 -0.1934 0.3246 17884TIP3 H110226 0.033 4.632 3.256 0.5652 -0.3905 0.7884 17884TIP3 H210227 0.106 4.551 3.151 -0.8467 0.1593 -0.6408 17885TIP3 OH210228 7.666 11.167 0.815 0.3732 0.1593 0.2752 17885TIP3 H110229 7.701 11.173 0.904 0.7541 2.5556 0.0467 17885TIP3 H210230 7.701 11.086 0.780 0.4836 -0.6703 2.1891 17886TIP3 OH210231 9.909 5.065 2.618 0.3536 -0.6717 -0.0123 17886TIP3 H110232 9.984 5.067 2.676 -1.4257 2.8501 2.5083 17886TIP3 H210233 9.929 5.129 2.550 0.7688 -1.9176 -1.1176 17887TIP3 OH210234 3.669 3.050 10.118 0.7293 0.1845 0.7064 17887TIP3 H110235 3.731 3.062 10.046 -1.5451 2.7225 -1.0181 17887TIP3 H210236 3.683 3.126 10.175 -0.8833 0.9623 0.1327 17888TIP3 OH210237 11.058 2.513 10.870 -0.3616 -0.3451 0.4211 17888TIP3 H110238 11.080 2.528 10.778 -0.1258 0.9277 0.6585 17888TIP3 H210239 11.081 2.422 10.886 -0.2566 -0.5422 -0.7395 17889TIP3 OH210240 10.187 1.248 3.359 0.4600 -0.5001 0.2446 17889TIP3 H110241 10.253 1.269 3.293 0.3560 -1.5305 -0.2081 17889TIP3 H210242 10.229 1.270 3.442 0.6987 0.5341 -0.1264 17890TIP3 OH210243 6.518 5.060 1.116 -0.1184 0.2180 0.1265 17890TIP3 H110244 6.504 5.054 1.210 0.6417 0.7292 0.2840 17890TIP3 H210245 6.542 5.152 1.101 -2.7850 0.8380 -0.9381 17891TIP3 OH210246 8.811 8.057 2.212 -0.7138 -0.0975 -0.6579 17891TIP3 H110247 8.782 7.977 2.257 -0.9881 1.1633 1.5269 17891TIP3 H210248 8.852 8.025 2.131 -2.4036 -2.3172 -0.7312 17892TIP3 OH210249 10.801 4.471 2.293 -0.1521 -0.5788 0.4333 17892TIP3 H110250 10.880 4.473 2.347 1.4873 2.5356 -1.7347 17892TIP3 H210251 10.827 4.426 2.213 -0.8794 -0.4612 0.1218 17893TIP3 OH210252 7.593 5.887 10.936 0.3918 -0.4669 -0.8369 17893TIP3 H110253 7.634 5.958 10.886 0.4459 0.9461 1.0903 17893TIP3 H210254 7.665 5.826 10.954 0.7381 -0.1194 -1.0316 17894TIP3 OH210255 4.525 7.267 5.150 0.4213 0.3340 -0.2052 17894TIP3 H110256 4.477 7.191 5.118 0.5622 0.4136 -0.6130 17894TIP3 H210257 4.480 7.342 5.110 0.6473 0.4286 -0.2847 17895TIP3 OH210258 0.783 8.709 2.258 0.0536 -0.3838 -0.5400 17895TIP3 H110259 0.836 8.771 2.308 -0.1030 1.6773 -2.7517 17895TIP3 H210260 0.694 8.720 2.292 0.0339 0.6316 -0.8805 17896TIP3 OH210261 7.318 10.488 12.222 0.4124 0.1256 -0.1741 17896TIP3 H110262 7.245 10.427 12.224 1.2332 -0.9394 -1.3755 17896TIP3 H210263 7.387 10.446 12.274 1.0245 -0.0492 -1.1079 17897TIP3 OH210264 6.315 8.674 4.034 0.8565 0.8921 -0.8216 17897TIP3 H110265 6.308 8.756 4.083 1.0826 -0.1776 1.1108 17897TIP3 H210266 6.405 8.645 4.048 0.0998 -0.9365 0.7431 17898TIP3 OH210267 4.402 9.845 9.227 0.2576 -0.2982 -0.0771 17898TIP3 H110268 4.332 9.782 9.210 0.8437 -0.4587 -2.0660 17898TIP3 H210269 4.478 9.791 9.248 0.1415 -0.1620 0.7187 17899TIP3 OH210270 1.350 7.613 0.684 -0.2792 -0.0618 0.3315 17899TIP3 H110271 1.382 7.668 0.756 -1.3929 -0.2104 0.9613 17899TIP3 H210272 1.319 7.534 0.727 1.7009 -1.4205 -0.6030 17900TIP3 OH210273 9.282 11.580 3.424 0.3268 -0.0705 -0.4720 17900TIP3 H110274 9.268 11.665 3.465 -0.9458 -0.8481 0.8144 17900TIP3 H210275 9.374 11.580 3.399 0.6654 1.1912 0.6801 17901TIP3 OH210276 2.358 7.743 9.351 0.1200 0.4225 0.7882 17901TIP3 H110277 2.377 7.650 9.366 -2.1961 -0.1577 0.4137 17901TIP3 H210278 2.313 7.771 9.431 -3.3814 -0.0881 -0.8406 17902TIP3 OH210279 9.534 2.657 2.750 0.3322 -0.2024 0.3661 17902TIP3 H110280 9.547 2.563 2.759 1.1192 -0.0906 0.4746 17902TIP3 H210281 9.472 2.680 2.820 -2.4871 -1.1370 -1.6486 17903TIP3 OH210282 8.090 3.231 2.756 -0.1308 -0.3418 -0.5191 17903TIP3 H110283 8.049 3.311 2.722 -1.1510 -0.6496 -0.0532 17903TIP3 H210284 8.066 3.163 2.694 -0.2483 -0.5077 -0.2928 17904TIP3 OH210285 9.446 11.583 12.480 -0.3482 0.3488 0.7018 17904TIP3 H110286 9.453 11.657 12.540 -1.1794 0.5610 0.5572 17904TIP3 H210287 9.483 11.615 12.398 0.3210 0.2288 0.9550 17905TIP3 OH210288 1.529 2.966 3.577 -0.2977 0.2926 0.5454 17905TIP3 H110289 1.447 2.928 3.608 -0.2266 0.3138 0.7592 17905TIP3 H210290 1.545 3.040 3.635 0.6149 -0.5658 1.4151 17906TIP3 OH210291 2.042 6.422 0.765 -0.9662 -0.0310 0.0878 17906TIP3 H110292 2.096 6.501 0.757 0.7446 -0.8257 2.6004 17906TIP3 H210293 1.966 6.440 0.710 -0.4192 3.1744 0.1727 17907TIP3 OH210294 2.224 2.903 9.512 -0.2088 -0.0969 0.4669 17907TIP3 H110295 2.128 2.899 9.505 -0.1395 0.0931 -0.8319 17907TIP3 H210296 2.254 2.917 9.422 1.0451 -0.1363 0.8621 17908TIP3 OH210297 4.040 2.449 0.411 0.1535 0.0492 0.0554 17908TIP3 H110298 4.127 2.416 0.386 1.5276 2.0086 1.8659 17908TIP3 H210299 4.056 2.540 0.435 -2.4450 0.4497 0.4926 17909TIP3 OH210300 10.167 9.690 13.138 -0.0178 -0.2616 0.4112 17909TIP3 H110301 10.166 9.654 13.226 -2.5801 -1.4440 -0.0170 17909TIP3 H210302 10.123 9.624 13.084 1.4013 0.4493 -1.7745 17910TIP3 OH210303 1.189 0.134 11.371 -0.0565 0.0312 -0.0330 17910TIP3 H110304 1.254 0.138 11.302 -0.0165 1.3389 0.0647 17910TIP3 H210305 1.107 0.158 11.328 -0.3732 -0.9250 -0.0019 17911TIP3 OH210306 1.861 4.427 3.322 0.3873 -0.1572 0.4664 17911TIP3 H110307 1.956 4.436 3.317 0.4397 -0.6688 0.4871 17911TIP3 H210308 1.845 4.333 3.312 -0.0316 -0.2392 1.6803 17912TIP3 OH210309 1.156 5.538 8.975 -0.6472 -0.5358 0.6443 17912TIP3 H110310 1.219 5.569 9.041 0.1370 0.6484 -0.6110 17912TIP3 H210311 1.188 5.573 8.893 -1.9815 -1.4306 -0.2992 17913TIP3 OH210312 10.111 2.584 9.811 -0.3395 -0.7793 -0.0923 17913TIP3 H110313 10.076 2.495 9.799 1.8444 -1.3065 -5.3506 17913TIP3 H210314 10.036 2.635 9.841 -1.5296 -4.3344 4.0051 17914TIP3 OH210315 9.017 6.246 8.552 -0.0345 0.0373 0.1886 17914TIP3 H110316 8.958 6.231 8.478 -0.8806 1.6369 0.4977 17914TIP3 H210317 9.095 6.286 8.513 -1.7635 4.0334 0.3698 17915TIP3 OH210318 4.621 5.740 11.640 -0.1685 -0.0818 -0.3414 17915TIP3 H110319 4.657 5.668 11.589 2.4316 -0.6370 1.9892 17915TIP3 H210320 4.583 5.799 11.575 4.1164 -0.0067 -3.1851 17916TIP3 OH210321 0.976 4.627 1.180 -0.1259 -0.1456 -0.1062 17916TIP3 H110322 0.916 4.683 1.229 -0.5779 -1.4496 0.9029 17916TIP3 H210323 0.918 4.562 1.138 0.5662 -1.8270 1.4176 17917TIP3 OH210324 9.763 7.598 3.308 -0.0362 -0.3168 -0.0575 17917TIP3 H110325 9.708 7.677 3.299 0.3258 -0.0888 -0.2662 17917TIP3 H210326 9.846 7.631 3.341 0.3820 -0.5116 -0.8987 17918TIP3 OH210327 5.501 3.291 0.976 0.2986 -0.5331 -0.0900 17918TIP3 H110328 5.438 3.228 0.941 -0.5568 1.1146 -1.6468 17918TIP3 H210329 5.540 3.332 0.899 1.5863 0.1547 0.8755 17919TIP3 OH210330 8.263 10.714 10.605 -0.0920 -0.4195 -0.0665 17919TIP3 H110331 8.227 10.800 10.585 0.5758 0.2328 1.4105 17919TIP3 H210332 8.275 10.714 10.700 1.9730 -1.3122 -0.2644 17920TIP3 OH210333 6.102 8.669 12.167 -0.5672 -0.7376 0.1560 17920TIP3 H110334 6.013 8.674 12.132 -0.3334 -0.1213 -0.3623 17920TIP3 H210335 6.158 8.655 12.091 -0.0455 0.7028 0.2275 17921TIP3 OH210336 0.254 1.840 11.310 -0.5348 0.5974 -0.3109 17921TIP3 H110337 0.235 1.932 11.330 -0.5657 0.1277 2.1849 17921TIP3 H210338 0.185 1.791 11.355 0.9234 -0.7231 0.6146 17922TIP3 OH210339 8.483 7.400 4.691 -0.1754 -0.8761 -0.1176 17922TIP3 H110340 8.484 7.308 4.663 -0.8915 -1.2242 0.9486 17922TIP3 H210341 8.390 7.425 4.687 0.0052 -0.2189 -0.3131 17923TIP3 OH210342 1.048 3.640 2.302 -0.3889 0.1167 -0.5241 17923TIP3 H110343 1.013 3.607 2.385 3.1606 -0.3601 0.9300 17923TIP3 H210344 1.068 3.560 2.252 -0.1054 0.3404 -0.7673 17924TIP3 OH210345 1.377 6.058 2.898 -0.4268 -0.5240 -0.1857 17924TIP3 H110346 1.310 6.106 2.946 -1.5224 -0.9215 -1.2810 17924TIP3 H210347 1.329 6.009 2.831 0.9444 -0.9145 -0.9243 17925TIP3 OH210348 3.106 8.319 0.463 0.5698 0.2702 -0.2400 17925TIP3 H110349 3.196 8.345 0.486 0.4669 0.0072 0.4805 17925TIP3 H210350 3.083 8.254 0.528 -0.1629 0.3583 -0.4061 17926TIP3 OH210351 3.200 7.239 10.516 -0.2709 0.0506 0.4295 17926TIP3 H110352 3.149 7.315 10.488 -0.2757 0.1029 0.5839 17926TIP3 H210353 3.291 7.266 10.507 -0.2423 -0.3532 -0.7503 17927TIP3 OH210354 10.674 4.312 11.478 -0.1764 0.0380 -0.4769 17927TIP3 H110355 10.711 4.399 11.489 -0.0358 -0.1956 1.2809 17927TIP3 H210356 10.584 4.328 11.449 -0.4006 0.8134 0.5756 17928TIP3 OH210357 1.992 2.844 9.883 0.5068 -0.2978 0.0167 17928TIP3 H110358 2.007 2.755 9.916 2.5001 0.5321 1.5680 17928TIP3 H210359 2.043 2.900 9.941 -0.9875 1.9379 -0.6798 17929TIP3 OH210360 2.808 0.048 4.829 -0.0915 0.5020 -0.5778 17929TIP3 H110361 2.788 0.123 4.885 0.4395 0.5030 -0.3893 17929TIP3 H210362 2.722 0.011 4.808 -0.4188 1.6723 -1.3909 17930TIP3 OH210363 9.486 5.816 0.565 0.7213 0.1510 -0.0349 17930TIP3 H110364 9.391 5.815 0.551 0.6242 -2.7901 0.2184 17930TIP3 H210365 9.523 5.844 0.482 -0.3232 -0.3609 -0.6876 17931TIP3 OH210366 2.444 3.691 9.420 -0.4688 0.2943 -0.1749 17931TIP3 H110367 2.432 3.772 9.370 -2.5205 -0.1821 -0.5420 17931TIP3 H210368 2.440 3.621 9.355 0.3101 -0.1675 0.2606 17932TIP3 OH210369 1.719 7.095 12.723 -0.6371 -0.0938 0.4336 17932TIP3 H110370 1.738 7.182 12.689 0.0180 0.4293 2.0809 17932TIP3 H210371 1.639 7.069 12.677 -0.2973 0.9335 -0.8202 17933TIP3 OH210372 0.695 8.130 3.245 -0.5675 -0.3507 -0.4294 17933TIP3 H110373 0.655 8.043 3.247 -0.1558 -0.5516 -0.8408 17933TIP3 H210374 0.787 8.114 3.222 0.6030 -0.2104 3.3316 17934TIP3 OH210375 5.282 5.420 10.428 0.4201 0.3089 -0.4196 17934TIP3 H110376 5.198 5.422 10.475 0.0402 0.4858 -1.0901 17934TIP3 H210377 5.322 5.505 10.447 0.5684 0.1217 0.1147 17935TIP3 OH210378 4.532 0.495 9.883 0.4706 -0.2685 0.4600 17935TIP3 H110379 4.494 0.477 9.968 -2.7850 0.2564 -0.7550 17935TIP3 H210380 4.543 0.590 9.880 -1.6820 0.0086 -0.4704 17936TIP3 OH210381 4.355 9.793 11.198 -0.4182 0.3111 0.1105 17936TIP3 H110382 4.443 9.798 11.162 -0.7416 1.9662 -0.5551 17936TIP3 H210383 4.354 9.713 11.250 1.3610 0.0874 -0.1581 17937TIP3 OH210384 0.343 1.398 3.238 0.6184 -0.1805 0.4413 17937TIP3 H110385 0.371 1.429 3.324 -0.8060 -1.6796 1.5216 17937TIP3 H210386 0.356 1.303 3.242 0.3362 -0.2929 -0.9266 17938TIP3 OH210387 0.768 5.954 9.266 0.1539 0.0534 0.1476 17938TIP3 H110388 0.760 5.970 9.360 -1.7182 0.6328 -0.0510 17938TIP3 H210389 0.852 5.909 9.256 0.7905 0.7170 1.9840 17939TIP3 OH210390 7.362 5.796 2.190 0.6489 0.0971 -0.4008 17939TIP3 H110391 7.306 5.719 2.176 -0.3034 0.9468 -1.3862 17939TIP3 H210392 7.399 5.815 2.104 3.3681 -1.0543 0.3854 17940TIP3 OH210393 11.548 6.602 11.472 0.6124 -0.0950 -0.6335 17940TIP3 H110394 11.484 6.617 11.403 -0.5882 -1.0077 0.2308 17940TIP3 H210395 11.579 6.689 11.496 0.1513 0.3158 -1.4883 17941TIP3 OH210396 0.841 2.635 4.765 0.5827 -0.3744 -0.0114 17941TIP3 H110397 0.877 2.550 4.791 -0.2262 -0.4124 1.0290 17941TIP3 H210398 0.827 2.682 4.847 1.2500 0.8805 -0.5828 17942TIP3 OH210399 0.609 3.665 11.437 0.4608 -0.4787 0.2552 17942TIP3 H110400 0.530 3.610 11.446 -0.1795 -0.6643 -3.9778 17942TIP3 H210401 0.578 3.754 11.450 0.5354 -0.7402 2.6564 17943TIP3 OH210402 9.348 8.838 13.129 0.4294 0.6108 0.0739 17943TIP3 H110403 9.414 8.870 13.189 -0.1870 -2.1762 2.4242 17943TIP3 H210404 9.340 8.744 13.148 -2.2358 0.2752 -2.0009 17944TIP3 OH210405 2.515 2.442 1.887 0.2629 0.3105 0.4028 17944TIP3 H110406 2.533 2.405 1.801 0.6371 -0.7287 0.9146 17944TIP3 H210407 2.477 2.370 1.937 -0.9924 1.2019 0.7868 17945TIP3 OH210408 3.091 7.400 1.088 0.4328 -0.3511 0.2068 17945TIP3 H110409 3.109 7.328 1.028 -0.3702 -0.2638 -0.1494 17945TIP3 H210410 3.030 7.456 1.041 -1.6251 -1.1702 1.7287 17946TIP3 OH210411 5.206 0.040 1.501 0.1845 0.5378 0.3345 17946TIP3 H110412 5.140 0.108 1.511 -1.1441 -0.4754 -1.0712 17946TIP3 H210413 5.167 -0.023 1.441 2.4447 -0.1152 -0.5582 17947TIP3 OH210414 11.099 0.816 3.828 -0.1142 0.4675 -0.6621 17947TIP3 H110415 11.125 0.728 3.857 -0.1482 0.5221 -0.4609 17947TIP3 H210416 11.029 0.801 3.765 -1.0335 0.3946 0.3496 17948TIP3 OH210417 7.686 8.423 3.579 -0.3853 -0.8148 -0.2571 17948TIP3 H110418 7.729 8.342 3.605 -1.1982 -1.1925 -0.0606 17948TIP3 H210419 7.633 8.398 3.503 -0.8832 -0.5369 -0.0030 17949TIP3 OH210420 2.242 5.854 8.606 -0.5798 0.0411 -0.1803 17949TIP3 H110421 2.249 5.772 8.655 -1.2728 0.5719 0.8660 17949TIP3 H210422 2.318 5.855 8.549 0.4741 -0.4579 1.1600 17950TIP3 OH210423 6.299 5.919 4.371 -0.4084 -0.1354 0.2319 17950TIP3 H110424 6.235 5.882 4.311 0.4448 -0.0318 -0.7602 17950TIP3 H210425 6.370 5.856 4.373 0.7005 1.0303 -0.8511 17951TIP3 OH210426 10.707 5.028 2.768 -0.4535 0.2833 0.0816 17951TIP3 H110427 10.739 5.083 2.839 3.8211 -0.8744 -0.6366 17951TIP3 H210428 10.689 4.943 2.809 -0.2363 0.2708 0.1542 17952TIP3 OH210429 7.019 9.970 2.314 -0.4395 0.3919 -0.0960 17952TIP3 H110430 6.946 10.025 2.344 1.0563 2.1240 0.6034 17952TIP3 H210431 7.023 9.984 2.220 -1.6864 -0.6253 -0.3196 17953TIP3 OH210432 7.013 8.689 12.872 0.1768 0.7472 0.0674 17953TIP3 H110433 7.101 8.650 12.879 0.0441 -0.2912 -2.7275 17953TIP3 H210434 7.029 8.775 12.832 0.0827 1.7241 2.0317 17954TIP3 OH210435 4.650 3.745 2.339 -0.2492 0.0751 0.0206 17954TIP3 H110436 4.707 3.676 2.303 -1.5759 -0.9951 -0.1285 17954TIP3 H210437 4.593 3.698 2.400 -1.7677 0.8783 -0.7326 17955TIP3 OH210438 9.930 4.572 9.562 -0.1757 0.2266 -0.4311 17955TIP3 H110439 9.989 4.560 9.636 0.5703 0.2329 -1.0118 17955TIP3 H210440 9.968 4.518 9.493 -1.3757 -0.5277 -0.5318 17956TIP3 OH210441 8.087 6.203 11.654 0.3626 -0.0918 0.3085 17956TIP3 H110442 8.005 6.215 11.606 0.7390 -0.2301 -0.3786 17956TIP3 H210443 8.090 6.277 11.714 0.0201 0.2454 -0.0787 17957TIP3 OH210444 9.501 6.522 9.613 -0.3976 0.1458 0.2088 17957TIP3 H110445 9.499 6.561 9.701 -1.0328 -0.2765 0.3876 17957TIP3 H210446 9.578 6.465 9.614 -0.1936 0.4215 0.3676 17958TIP3 OH210447 6.811 1.411 10.270 0.2520 0.1107 -0.2719 17958TIP3 H110448 6.888 1.375 10.227 0.9650 2.0144 -0.6819 17958TIP3 H210449 6.782 1.482 10.213 0.1431 1.5280 1.4561 17959TIP3 OH210450 9.203 9.845 0.682 0.1162 0.2864 0.5326 17959TIP3 H110451 9.175 9.921 0.733 -2.4272 -0.4096 0.3225 17959TIP3 H210452 9.123 9.795 0.667 1.2333 -1.0103 -1.7418 17960TIP3 OH210453 3.236 7.348 4.527 -0.1761 -0.1119 -0.2764 17960TIP3 H110454 3.330 7.355 4.512 -0.0473 0.7221 0.8636 17960TIP3 H210455 3.199 7.427 4.487 -0.5487 -0.9644 -1.7077 17961TIP3 OH210456 3.025 11.260 10.695 0.7424 0.3209 -0.4801 17961TIP3 H110457 3.059 11.232 10.780 0.6003 0.4396 -0.3836 17961TIP3 H210458 3.048 11.353 10.690 1.2813 0.1701 -0.8315 17962TIP3 OH210459 2.058 7.575 12.331 0.2303 -0.1485 0.6115 17962TIP3 H110460 1.998 7.612 12.396 0.1871 0.7614 0.0691 17962TIP3 H210461 2.014 7.495 12.302 -1.1503 0.9084 -0.3528 17963TIP3 OH210462 8.689 11.212 12.764 -0.0756 0.6012 -0.9106 17963TIP3 H110463 8.709 11.134 12.816 0.0084 0.5792 -0.9786 17963TIP3 H210464 8.733 11.199 12.681 1.0357 1.3085 -0.4671 17964TIP3 OH210465 1.041 2.036 12.582 -0.2582 0.1942 -0.3273 17964TIP3 H110466 1.104 2.007 12.516 1.5811 -0.3624 1.5573 17964TIP3 H210467 1.009 1.955 12.622 0.9303 0.5309 1.4273 17965TIP3 OH210468 2.113 5.818 12.810 -0.3073 -0.3053 -0.3012 17965TIP3 H110469 2.197 5.802 12.767 -1.7978 -2.2420 -2.8140 17965TIP3 H210470 2.102 5.744 12.869 0.3432 0.7454 1.2132 17966TIP3 OH210471 9.296 2.022 10.713 -0.0408 -0.6092 0.0544 17966TIP3 H110472 9.384 2.061 10.709 -1.1254 1.9453 -1.0874 17966TIP3 H210473 9.265 2.025 10.622 -0.8275 -2.8037 0.1930 17967TIP3 OH210474 1.886 6.311 1.890 -0.5025 0.2599 0.0371 17967TIP3 H110475 1.841 6.390 1.859 -1.3789 0.0888 0.8193 17967TIP3 H210476 1.939 6.341 1.964 0.1854 0.3409 -0.4789 17968TIP3 OH210477 0.852 8.827 3.596 0.4591 0.4383 0.1329 17968TIP3 H110478 0.767 8.785 3.578 0.2580 1.1946 -0.7672 17968TIP3 H210479 0.835 8.886 3.668 0.5438 -0.3796 0.8418 17969TIP3 OH210480 10.105 0.372 0.817 0.1287 -0.3076 0.3803 17969TIP3 H110481 10.124 0.285 0.783 0.5043 -0.4726 0.9959 17969TIP3 H210482 10.011 0.383 0.804 0.1386 -0.6648 -0.0130 17970TIP3 OH210483 4.129 1.147 5.028 0.1585 -0.2345 -0.0711 17970TIP3 H110484 4.085 1.225 4.992 3.1201 0.9047 -1.5927 17970TIP3 H210485 4.065 1.077 5.017 -2.0275 1.6443 -0.1875 17971TIP3 OH210486 0.997 2.053 13.064 -0.2733 0.1696 -0.1227 17971TIP3 H110487 1.012 2.138 13.105 0.1986 0.1399 -0.2240 17971TIP3 H210488 1.048 1.992 13.117 0.9334 0.2361 -1.1549 17972TIP3 OH210489 10.015 3.734 12.220 0.0603 -0.0774 -0.0606 17972TIP3 H110490 9.978 3.812 12.179 1.5984 -0.1552 -1.7103 17972TIP3 H210491 10.068 3.693 12.151 2.9454 -0.1316 1.9912 17973TIP3 OH210492 3.669 4.821 10.979 0.2394 0.4690 -0.4343 17973TIP3 H110493 3.582 4.781 10.975 -0.4352 1.8133 0.1341 17973TIP3 H210494 3.724 4.756 11.022 -0.5553 -0.2637 -0.5112 17974TIP3 OH210495 0.757 2.299 10.253 -0.1109 -0.0406 -0.5778 17974TIP3 H110496 0.746 2.247 10.333 -1.3662 -0.1414 -0.7965 17974TIP3 H210497 0.671 2.338 10.238 0.0588 -0.1575 -1.9747 17975TIP3 OH210498 11.062 9.452 10.246 1.0828 0.6049 -0.0785 17975TIP3 H110499 10.998 9.515 10.212 0.3783 -0.3679 -0.6416 17975TIP3 H210500 11.143 9.501 10.253 0.7191 1.4055 -1.1399 17976TIP3 OH210501 1.424 2.318 2.525 0.0547 -0.1361 0.2528 17976TIP3 H110502 1.391 2.277 2.605 -0.5040 2.6556 1.5672 17976TIP3 H210503 1.519 2.305 2.528 -0.1644 -2.0304 0.1223 17977TIP3 OH210504 7.422 4.398 2.958 0.2485 -0.1114 -0.4338 17977TIP3 H110505 7.331 4.378 2.980 1.0579 -1.9823 1.5061 17977TIP3 H210506 7.422 4.493 2.943 -1.9234 0.0147 0.0022 17978TIP3 OH210507 11.337 2.508 11.989 -0.2453 -0.2905 0.9005 17978TIP3 H110508 11.255 2.492 11.943 -0.1510 -0.3583 0.7555 17978TIP3 H210509 11.316 2.574 12.054 0.2585 2.1017 -1.1945 17979TIP3 OH210510 7.724 4.075 3.772 -0.6581 0.3861 -0.2842 17979TIP3 H110511 7.673 4.112 3.844 -1.2954 -1.6192 0.3619 17979TIP3 H210512 7.800 4.133 3.764 -0.8856 1.0130 1.5783 17980TIP3 OH210513 9.343 3.281 8.921 -0.2509 -0.1156 -0.1583 17980TIP3 H110514 9.342 3.308 8.829 -0.3419 1.7599 0.3641 17980TIP3 H210515 9.352 3.186 8.917 -0.5612 -0.1107 -2.1079 17981TIP3 OH210516 9.309 8.111 13.050 -0.1270 0.3664 0.3128 17981TIP3 H110517 9.329 8.196 13.010 3.1468 -0.2365 0.4093 17981TIP3 H210518 9.314 8.049 12.977 -0.2413 -0.0078 0.6260 17982TIP3 OH210519 0.962 9.963 4.301 -0.0918 0.3403 0.0274 17982TIP3 H110520 1.024 10.020 4.346 -1.3366 2.0111 -0.2588 17982TIP3 H210521 1.000 9.876 4.308 2.4967 1.3217 -0.5457 17983TIP3 OH210522 7.300 7.839 4.059 -0.1521 0.5969 0.2796 17983TIP3 H110523 7.369 7.867 3.999 -0.4838 1.9848 0.5266 17983TIP3 H210524 7.220 7.873 4.021 -0.5429 0.2326 0.7606 17984TIP3 OH210525 8.130 6.103 11.088 -0.1247 -0.2599 -0.2258 17984TIP3 H110526 8.179 6.152 11.154 -2.1079 -0.0392 1.1692 17984TIP3 H210527 8.134 6.012 11.117 -0.8358 -0.1909 0.0952 17985TIP3 OH210528 6.186 0.424 9.632 0.4360 -0.4030 0.4711 17985TIP3 H110529 6.170 0.515 9.660 0.0469 -0.5931 0.8758 17985TIP3 H210530 6.099 0.386 9.622 0.5980 -0.7360 0.3011 17986TIP3 OH210531 0.051 2.343 4.727 0.1663 0.1520 0.7392 17986TIP3 H110532 -0.043 2.331 4.744 0.2786 -0.7445 0.7675 17986TIP3 H210533 0.094 2.282 4.786 0.9265 2.3747 2.6235 17987TIP3 OH210534 7.925 7.527 0.893 0.1160 -0.1820 -0.5205 17987TIP3 H110535 7.960 7.508 0.806 0.2035 0.6412 -0.6775 17987TIP3 H210536 7.997 7.571 0.938 -0.7324 1.7187 -0.9189 17988TIP3 OH210537 2.181 0.229 9.439 -0.0123 -0.5308 0.1947 17988TIP3 H110538 2.229 0.304 9.403 -0.5627 -1.9192 -3.9987 17988TIP3 H210539 2.248 0.162 9.452 0.2004 -0.0013 2.1202 17989TIP3 OH210540 4.176 10.333 11.401 -0.4311 -0.2941 -0.0908 17989TIP3 H110541 4.226 10.330 11.319 -1.2065 1.4957 -0.6838 17989TIP3 H210542 4.145 10.243 11.413 -0.1846 -0.6348 -1.7039 17990TIP3 OH210543 2.535 3.182 1.224 -0.3410 0.1951 -0.4735 17990TIP3 H110544 2.472 3.115 1.250 -0.7758 -0.2214 -2.3814 17990TIP3 H210545 2.480 3.257 1.200 0.0576 0.7502 0.3486 17991TIP3 OH210546 1.262 9.676 9.506 0.4272 0.1223 -0.0005 17991TIP3 H110547 1.262 9.699 9.598 -0.2358 -1.1055 0.3336 17991TIP3 H210548 1.304 9.589 9.503 -1.1862 -0.6789 -0.5997 17992TIP3 OH210549 0.279 3.332 1.045 -0.3054 0.0470 -0.0360 17992TIP3 H110550 0.274 3.241 1.075 0.3752 0.4480 1.3629 17992TIP3 H210551 0.265 3.326 0.951 1.9378 -1.7762 -0.3592 17993TIP3 OH210552 11.494 8.693 10.363 -0.7687 -0.9080 -0.1018 17993TIP3 H110553 11.463 8.652 10.443 1.3411 -0.7654 0.8461 17993TIP3 H210554 11.478 8.628 10.294 -1.8903 -1.3410 0.5541 17994TIP3 OH210555 8.459 1.829 4.043 0.0426 0.3947 -0.0812 17994TIP3 H110556 8.495 1.909 4.083 -0.3197 0.6949 -0.3411 17994TIP3 H210557 8.523 1.804 3.977 0.5893 -0.0386 0.6027 17995TIP3 OH210558 0.419 6.825 8.867 -0.7809 -0.3706 -0.5117 17995TIP3 H110559 0.482 6.785 8.807 -0.4193 0.8257 -0.9550 17995TIP3 H210560 0.363 6.879 8.811 -0.3537 0.8696 0.2204 17996TIP3 OH210561 5.696 5.537 10.927 0.0410 -0.3002 0.1370 17996TIP3 H110562 5.769 5.524 10.866 -0.8751 -2.0612 -0.6870 17996TIP3 H210563 5.733 5.523 11.014 0.0499 -5.6391 -0.4064 17997TIP3 OH210564 11.532 9.935 12.215 -0.0885 0.3628 -0.1294 17997TIP3 H110565 11.479 9.916 12.138 -0.7931 -0.3265 0.5148 17997TIP3 H210566 11.531 10.030 12.222 -0.9121 0.3744 -0.3530 17998TIP3 OH210567 9.798 11.311 1.629 -0.0959 -1.0378 0.5463 17998TIP3 H110568 9.823 11.308 1.536 0.1224 2.8154 0.3015 17998TIP3 H210569 9.703 11.318 1.628 -0.0386 -0.1728 0.5342 17999TIP3 OH210570 2.673 1.006 4.239 0.8840 0.0310 -0.2148 17999TIP3 H110571 2.596 1.053 4.206 0.0778 -1.4355 -0.5404 17999TIP3 H210572 2.743 1.029 4.178 0.6216 1.0976 -0.1332 18000TIP3 OH210573 11.277 3.800 10.623 0.4269 0.1738 -0.1806 18000TIP3 H110574 11.258 3.833 10.535 -3.6814 1.0205 0.8065 18000TIP3 H210575 11.219 3.724 10.632 0.6444 0.2091 1.8359 18001TIP3 OH210576 5.180 6.522 10.530 -0.0350 -0.2594 0.4837 18001TIP3 H110577 5.097 6.522 10.578 -1.0156 -0.4903 -1.1401 18001TIP3 H210578 5.221 6.606 10.552 -1.9244 1.0366 -0.6505 18002TIP3 OH210579 3.019 10.876 4.243 0.4131 -0.1921 0.3843 18002TIP3 H110580 3.078 10.944 4.274 -0.0048 -0.3384 1.5384 18002TIP3 H210581 2.986 10.910 4.159 -0.0724 1.2129 1.1039 18003TIP3 OH210582 4.796 6.718 11.676 -0.1232 0.7622 -0.0517 18003TIP3 H110583 4.769 6.749 11.762 -1.7792 -2.0095 0.5437 18003TIP3 H210584 4.715 6.706 11.627 0.7075 1.0364 -1.5816 18004TIP3 OH210585 2.874 1.659 3.785 -0.6959 0.2410 0.5347 18004TIP3 H110586 2.854 1.644 3.693 0.5852 -1.3636 0.4807 18004TIP3 H210587 2.810 1.605 3.833 -0.2994 -0.2356 0.5311 18005TIP3 OH210588 4.090 9.086 12.355 -0.2018 0.3005 -0.0804 18005TIP3 H110589 4.097 9.014 12.417 1.4160 1.0412 0.6582 18005TIP3 H210590 4.040 9.153 12.401 -1.1747 -0.0985 -0.5375 18006TIP3 OH210591 10.105 2.666 8.146 0.5597 0.1404 0.1318 18006TIP3 H110592 10.111 2.706 8.232 -2.4518 -1.9154 1.4399 18006TIP3 H210593 10.124 2.574 8.161 1.2788 -0.0517 -1.6890 18007TIP3 OH210594 5.191 8.507 2.076 -0.0277 -0.7624 0.3595 18007TIP3 H110595 5.273 8.457 2.079 0.1987 -0.3637 1.3890 18007TIP3 H210596 5.124 8.443 2.052 0.2984 -1.4957 1.3545 18008TIP3 OH210597 1.934 8.237 10.160 -0.5129 0.0943 -0.8610 18008TIP3 H110598 1.875 8.238 10.084 -1.2222 -2.0898 -0.4076 18008TIP3 H210599 1.994 8.164 10.142 -0.8339 -0.6025 0.7405 18009TIP3 OH210600 7.549 4.156 10.602 -0.4468 0.2803 -0.4958 18009TIP3 H110601 7.559 4.093 10.531 1.4183 -0.7269 0.5750 18009TIP3 H210602 7.576 4.239 10.565 1.5218 -0.4284 -0.7351 18010TIP3 OH210603 5.516 2.467 1.751 -0.1167 -0.3565 0.0132 18010TIP3 H110604 5.500 2.377 1.722 1.1356 -0.0388 -1.8274 18010TIP3 H210605 5.523 2.517 1.670 -0.4578 1.3597 1.0010 18011TIP3 OH210606 3.532 9.960 1.811 -0.4139 0.3716 -0.1723 18011TIP3 H110607 3.538 9.867 1.833 -1.3309 0.2483 -0.3770 18011TIP3 H210608 3.592 10.003 1.871 -0.5219 -0.2813 0.4189 18012TIP3 OH210609 8.178 10.889 4.021 -0.0165 0.3211 -0.1522 18012TIP3 H110610 8.200 10.796 4.015 1.0544 0.5921 -0.6748 18012TIP3 H210611 8.113 10.894 4.091 0.1793 -0.7713 0.1222 18013TIP3 OH210612 5.998 7.184 4.598 -0.1240 0.6511 -0.1635 18013TIP3 H110613 5.936 7.178 4.670 -0.9233 1.1685 -0.7852 18013TIP3 H210614 6.071 7.128 4.624 0.0322 1.5529 1.4632 18014TIP3 OH210615 5.909 6.678 1.493 0.2389 0.0186 -0.0712 18014TIP3 H110616 5.947 6.733 1.561 0.3299 0.2285 -0.2912 18014TIP3 H210617 5.871 6.740 1.431 1.1429 -0.1318 -0.7945 18015TIP3 OH210618 9.480 1.225 8.700 -0.0352 0.2881 -0.8969 18015TIP3 H110619 9.397 1.183 8.677 -0.4815 0.6387 0.0133 18015TIP3 H210620 9.546 1.157 8.688 -0.7627 -0.7702 0.7899 18016TIP3 OH210621 3.046 5.777 1.923 0.6078 0.4012 0.2661 18016TIP3 H110622 2.975 5.725 1.885 0.7825 -0.8177 1.5614 18016TIP3 H210623 3.126 5.729 1.901 0.7735 0.1260 1.4263 18017TIP3 OH210624 6.471 9.008 9.788 -0.1530 0.0314 0.1737 18017TIP3 H110625 6.435 8.920 9.773 -0.5130 0.1480 0.3508 18017TIP3 H210626 6.553 8.992 9.836 -0.7603 -0.1518 1.1678 18018TIP3 OH210627 4.667 3.156 0.788 0.2466 -0.2817 -0.4360 18018TIP3 H110628 4.654 3.211 0.711 2.2807 3.1385 1.4603 18018TIP3 H210629 4.761 3.140 0.790 -0.0301 -2.0015 0.3336 18019TIP3 OH210630 7.917 2.232 0.080 -0.2228 -0.1148 0.2769 18019TIP3 H110631 7.963 2.171 0.137 -0.3885 0.1715 0.7237 18019TIP3 H210632 7.945 2.209 -0.008 -0.0314 -0.6192 0.4679 18020TIP3 OH210633 2.749 0.399 9.350 -0.4101 -0.0919 0.2490 18020TIP3 H110634 2.712 0.320 9.310 -1.2323 0.2213 0.3555 18020TIP3 H210635 2.681 0.465 9.338 -0.3989 0.1907 1.5432 18021TIP3 OH210636 5.123 10.343 3.243 -0.4213 0.1762 0.6109 18021TIP3 H110637 5.141 10.425 3.290 0.8603 1.4051 -1.8195 18021TIP3 H210638 5.173 10.277 3.290 1.9020 1.5994 0.3101 18022TIP3 OH210639 6.093 10.111 12.129 0.3396 -0.1626 -0.8329 18022TIP3 H110640 6.130 10.197 12.146 -1.7526 0.6320 0.0014 18022TIP3 H210641 6.013 10.128 12.079 0.1851 -1.6641 -1.1717 18023TIP3 OH210642 10.255 5.874 0.976 0.7642 0.1468 -0.5178 18023TIP3 H110643 10.224 5.909 0.892 -0.4031 0.8459 0.1756 18023TIP3 H210644 10.187 5.900 1.038 2.6037 1.4887 1.0445 18024TIP3 OH210645 11.224 2.937 12.571 -0.0677 -0.1620 0.5080 18024TIP3 H110646 11.155 2.948 12.636 -0.5838 -0.9029 0.0891 18024TIP3 H210647 11.180 2.950 12.487 0.2201 -0.9877 0.2222 18025TIP3 OH210648 8.006 0.392 0.776 -0.2200 -0.3644 -0.0546 18025TIP3 H110649 8.070 0.369 0.709 -1.5260 -1.8262 -0.8679 18025TIP3 H210650 8.047 0.463 0.825 1.9080 -1.0975 -0.6736 18026TIP3 OH210651 4.113 7.176 3.917 -0.5244 -0.2638 -0.1173 18026TIP3 H110652 4.020 7.153 3.916 -0.6133 -0.0638 1.2326 18026TIP3 H210653 4.135 7.191 3.826 -1.4422 -1.8079 -0.6367 18027TIP3 OH210654 7.003 1.032 2.194 0.5519 -0.2195 0.2759 18027TIP3 H110655 7.068 1.037 2.123 1.5968 -1.7272 1.0739 18027TIP3 H210656 6.925 1.074 2.158 2.0031 1.8813 -0.6444 18028TIP3 OH210657 11.403 5.994 12.074 -0.2296 0.7002 -0.4473 18028TIP3 H110658 11.363 6.015 12.158 0.9438 0.4760 0.1961 18028TIP3 H210659 11.396 5.898 12.068 1.1884 0.5126 0.2360 18029TIP3 OH210660 1.586 11.634 2.602 -0.8238 1.1980 0.0782 18029TIP3 H110661 1.512 11.575 2.618 0.6665 -0.4949 1.1367 18029TIP3 H210662 1.625 11.603 2.521 0.6268 -0.1101 1.1989 18030TIP3 OH210663 7.819 7.459 10.574 -0.3312 -0.0200 -0.3624 18030TIP3 H110664 7.858 7.526 10.631 0.5378 -2.6082 2.3020 18030TIP3 H210665 7.892 7.428 10.520 0.1512 -1.1926 0.9066 18031TIP3 OH210666 10.026 10.585 0.250 -0.8202 0.4117 -0.5762 18031TIP3 H110667 10.114 10.547 0.257 -0.2511 1.8600 0.3426 18031TIP3 H210668 9.980 10.525 0.190 0.0735 -1.6351 0.6627 18032TIP3 OH210669 7.073 10.060 5.039 -0.3830 0.2167 -0.1039 18032TIP3 H110670 7.097 9.980 4.992 -1.2163 -0.2938 0.3057 18032TIP3 H210671 7.096 10.131 4.979 -0.8524 -0.3882 -1.0314 18033TIP3 OH210672 2.571 2.481 0.522 0.1314 -0.5210 -0.2260 18033TIP3 H110673 2.542 2.560 0.566 -0.8240 -0.3617 -1.1133 18033TIP3 H210674 2.667 2.481 0.533 0.3278 1.5307 -1.4667 18034TIP3 OH210675 11.019 2.330 11.448 0.3980 -0.1808 -0.1359 18034TIP3 H110676 11.027 2.408 11.393 -0.2242 -0.7604 -1.0606 18034TIP3 H210677 11.027 2.256 11.387 1.1577 -0.8491 0.7495 18035TIP3 OH210678 2.665 9.910 9.614 0.2088 -0.1195 0.1673 18035TIP3 H110679 2.693 9.822 9.589 0.0309 0.1061 -0.8592 18035TIP3 H210680 2.728 9.968 9.572 -0.9366 0.3309 -1.0055 18036TIP3 OH210681 4.225 1.525 8.443 -0.7060 -0.4389 -0.2224 18036TIP3 H110682 4.138 1.515 8.403 -0.6950 0.5529 -0.5302 18036TIP3 H210683 4.210 1.513 8.537 -0.9079 -1.7711 -0.4008 18037TIP3 OH210684 11.745 3.939 8.408 -0.5149 0.0828 0.0741 18037TIP3 H110685 11.812 3.930 8.340 0.5013 2.5544 0.6533 18037TIP3 H210686 11.668 3.971 8.361 0.1108 1.5441 -0.0208 18038TIP3 OH210687 0.188 3.570 9.048 -0.6528 0.3495 -0.3037 18038TIP3 H110688 0.123 3.638 9.065 -0.0474 0.8179 0.2040 18038TIP3 H210689 0.204 3.574 8.954 -0.3953 1.1280 -0.2307 18039TIP3 OH210690 1.826 4.127 0.367 -0.9453 0.0030 0.2584 18039TIP3 H110691 1.886 4.059 0.399 -2.0527 -1.0217 0.2429 18039TIP3 H210692 1.875 4.171 0.297 -1.0705 -2.5383 -1.5738 18040TIP3 OH210693 0.467 0.160 2.625 -0.6151 0.0415 0.0856 18040TIP3 H110694 0.378 0.178 2.656 -0.1956 0.8258 0.8841 18040TIP3 H210695 0.468 0.066 2.610 -0.6858 -0.5522 3.1326 18041TIP3 OH210696 10.327 8.590 12.450 -0.1139 -0.1252 0.2472 18041TIP3 H110697 10.286 8.672 12.476 -1.1501 -0.5426 -0.0082 18041TIP3 H210698 10.405 8.616 12.401 2.3219 0.7184 4.1582 18042TIP3 OH210699 1.154 11.635 10.179 0.4356 -0.0584 0.7835 18042TIP3 H110700 1.082 11.685 10.215 -0.9124 -0.2718 -1.4209 18042TIP3 H210701 1.200 11.696 10.121 -1.2653 -1.2242 -1.9792 18043TIP3 OH210702 10.595 9.615 1.706 -0.2294 -0.5013 -0.6316 18043TIP3 H110703 10.575 9.526 1.677 0.4400 -1.2560 1.0779 18043TIP3 H210704 10.661 9.604 1.775 -1.7587 1.1169 1.2455 18044TIP3 OH210705 11.098 0.241 11.147 0.5775 -0.0008 -0.0051 18044TIP3 H110706 11.188 0.250 11.176 0.4159 -0.3241 0.6296 18044TIP3 H210707 11.067 0.330 11.134 1.6511 0.0925 -2.3947 18045TIP3 OH210708 11.662 11.338 8.135 -0.1611 0.2297 0.1247 18045TIP3 H110709 11.708 11.321 8.217 -1.8726 1.1885 1.3549 18045TIP3 H210710 11.619 11.422 8.149 -0.8260 0.2100 -1.6171 18046TIP3 OH210711 0.229 5.506 2.699 0.2289 0.5785 0.3514 18046TIP3 H110712 0.252 5.576 2.638 1.3415 0.6339 0.8138 18046TIP3 H210713 0.177 5.445 2.647 -0.3613 1.5076 -0.1798 18047TIP3 OH210714 11.422 3.866 8.328 0.8851 0.2997 0.2837 18047TIP3 H110715 11.341 3.821 8.303 -0.0549 0.7549 2.3489 18047TIP3 H210716 11.446 3.917 8.251 -0.6585 -0.0313 -0.4455 18048TIP3 OH210717 11.073 1.351 11.043 0.7469 -0.0321 0.1689 18048TIP3 H110718 11.092 1.310 11.127 -1.1202 0.6896 1.0080 18048TIP3 H210719 10.986 1.390 11.055 0.9330 1.0763 -1.7319 18049TIP3 OH210720 6.696 -0.005 5.044 -0.4719 0.0551 -0.2320 18049TIP3 H110721 6.704 0.068 4.982 -0.4033 -0.0976 -0.4028 18049TIP3 H210722 6.753 0.018 5.117 -2.1941 1.3003 0.8107 18050TIP3 OH210723 10.291 8.893 12.924 -0.1331 0.1571 0.4083 18050TIP3 H110724 10.224 8.950 12.886 1.4059 0.9233 -1.2851 18050TIP3 H210725 10.372 8.944 12.918 0.7569 -1.0084 1.7749 18051TIP3 OH210726 7.625 6.185 9.201 -0.0115 -0.2896 0.0317 18051TIP3 H110727 7.559 6.241 9.160 -1.2047 -1.5969 0.0662 18051TIP3 H210728 7.577 6.104 9.222 0.7320 -0.0681 3.1563 18052TIP3 OH210729 6.955 4.925 9.274 0.2728 -0.0831 -0.1585 18052TIP3 H110730 7.021 4.855 9.272 1.8541 1.2244 1.7034 18052TIP3 H210731 6.886 4.890 9.330 -0.0504 -0.9789 -1.0767 18053TIP3 OH210732 10.872 5.955 13.172 -0.2966 0.9691 -0.4344 18053TIP3 H110733 10.886 5.976 13.080 0.7138 1.2257 -0.2350 18053TIP3 H210734 10.872 6.041 13.216 -1.2539 0.8879 -0.2425 18054TIP3 OH210735 8.220 4.951 0.530 -0.0967 0.0440 0.4919 18054TIP3 H110736 8.260 4.936 0.616 -0.7497 -0.1397 0.7751 18054TIP3 H210737 8.182 4.866 0.506 3.1348 -0.9470 -1.6718 18055TIP3 OH210738 0.123 9.496 7.989 -0.2650 0.1940 -0.0194 18055TIP3 H110739 0.048 9.437 7.981 0.3198 -0.6085 0.3250 18055TIP3 H210740 0.182 9.453 8.050 1.8954 -0.7180 -2.5226 18056TIP3 OH210741 4.370 0.781 11.760 0.5419 0.6364 0.0074 18056TIP3 H110742 4.343 0.780 11.668 1.1348 1.6294 -0.1909 18056TIP3 H210743 4.317 0.713 11.801 -0.0346 0.4661 -0.9830 18057TIP3 OH210744 8.962 5.336 1.862 0.3476 0.0325 -0.2381 18057TIP3 H110745 8.916 5.344 1.779 -0.2976 0.4575 0.1449 18057TIP3 H210746 8.898 5.364 1.927 0.4863 -1.2943 0.5046 18058TIP3 OH210747 8.608 4.639 1.297 -0.2037 0.6057 0.1168 18058TIP3 H110748 8.660 4.603 1.368 1.1283 1.9786 -0.1010 18058TIP3 H210749 8.643 4.597 1.218 -1.8856 -1.1474 0.2471 18059TIP3 OH210750 9.294 1.435 8.701 0.5837 0.4938 -0.0547 18059TIP3 H110751 9.297 1.433 8.605 1.4090 1.5362 -0.0793 18059TIP3 H210752 9.341 1.356 8.728 -0.7417 -0.4702 -0.4872 18060TIP3 OH210753 6.097 10.950 10.975 -0.0648 -0.3647 0.3179 18060TIP3 H110754 6.028 10.925 10.914 -0.8249 -2.0003 1.7646 18060TIP3 H210755 6.057 11.017 11.030 -0.5274 -1.2901 1.1360 18061TIP3 OH210756 0.281 9.817 1.274 0.1073 -0.4246 0.1101 18061TIP3 H110757 0.256 9.910 1.278 -0.0316 -0.4378 -0.3551 18061TIP3 H210758 0.363 9.816 1.224 0.0998 -0.5507 0.1008 18062TIP3 OH210759 5.336 4.787 2.597 0.3557 -0.3306 0.0053 18062TIP3 H110760 5.267 4.845 2.628 0.7156 -0.9550 2.1022 18062TIP3 H210761 5.363 4.824 2.513 -1.1523 1.0519 0.0967 18063TIP3 OH210762 6.727 6.033 11.552 -0.0345 -0.2882 0.3277 18063TIP3 H110763 6.687 5.950 11.525 0.1626 -0.4341 0.4828 18063TIP3 H210764 6.818 6.010 11.570 0.3887 0.2344 -1.0254 18064TIP3 OH210765 2.656 2.143 11.726 -0.4756 0.5760 -0.5830 18064TIP3 H110766 2.742 2.143 11.769 -1.1811 -3.3905 1.2436 18064TIP3 H210767 2.667 2.203 11.652 4.0355 -0.0445 -0.7345 18065TIP3 OH210768 4.721 8.450 0.002 -0.0277 -0.8647 0.2712 18065TIP3 H110769 4.775 8.513 0.050 -0.0180 -0.8290 0.2133 18065TIP3 H210770 4.631 8.471 0.028 -0.2488 0.7313 -1.5498 18066TIP3 OH210771 0.904 9.350 8.790 0.1630 -0.1140 0.3304 18066TIP3 H110772 0.955 9.269 8.787 -1.1504 -1.0699 2.0202 18066TIP3 H210773 0.813 9.321 8.794 -0.4379 1.4999 -0.6023 18067TIP3 OH210774 10.958 10.469 3.820 0.0145 -0.1624 -0.1125 18067TIP3 H110775 11.022 10.512 3.762 -1.2209 -1.0975 -2.2690 18067TIP3 H210776 11.012 10.418 3.881 1.3505 -0.5513 -1.5629 18068TIP3 OH210777 6.946 2.872 12.566 0.6047 -0.1052 -0.1518 18068TIP3 H110778 6.875 2.919 12.521 -0.2858 -1.9726 -0.8262 18068TIP3 H210779 7.025 2.897 12.519 -0.0256 -0.2334 -1.3314 18069TIP3 OH210780 8.193 9.694 0.469 0.0727 0.2767 -0.4314 18069TIP3 H110781 8.206 9.753 0.395 -2.5454 -2.3739 -3.3451 18069TIP3 H210782 8.265 9.630 0.461 -0.0940 0.1072 -0.6091 18070TIP3 OH210783 0.784 1.975 1.909 -0.7126 0.0729 0.2945 18070TIP3 H110784 0.817 2.041 1.847 1.7221 -1.1861 0.1482 18070TIP3 H210785 0.790 1.892 1.861 -2.7709 -0.4633 0.8296 18071TIP3 OH210786 9.328 11.270 8.199 0.0749 -0.3062 0.7812 18071TIP3 H110787 9.416 11.307 8.196 -0.5889 1.7461 3.2044 18071TIP3 H210788 9.273 11.341 8.232 -2.3924 -1.7419 -0.0072 18072TIP3 OH210789 7.511 2.043 9.381 -0.1224 0.0798 -0.1334 18072TIP3 H110790 7.603 2.067 9.386 0.3853 -1.4591 -1.2611 18072TIP3 H210791 7.489 2.014 9.470 0.6615 -0.1402 -0.0013 18073TIP3 OH210792 1.404 9.447 12.484 -0.4148 -0.4716 0.0036 18073TIP3 H110793 1.347 9.490 12.419 -1.0277 -0.8450 0.2837 18073TIP3 H210794 1.421 9.516 12.549 0.9929 0.1951 -1.0219 18074TIP3 OH210795 1.215 5.996 9.184 -0.5167 0.2552 0.1887 18074TIP3 H110796 1.215 6.090 9.167 0.8367 0.5343 1.5578 18074TIP3 H210797 1.232 5.956 9.099 -2.6598 1.1338 -0.7301 18075TIP3 OH210798 5.029 3.222 12.534 -0.1871 0.0876 -0.4933 18075TIP3 H110799 5.044 3.311 12.504 -0.1304 -0.1703 -1.2514 18075TIP3 H210800 5.044 3.225 12.629 2.6744 0.2980 -0.8644 18076TIP3 OH210801 5.344 6.585 1.266 -0.0735 -0.1380 0.0302 18076TIP3 H110802 5.358 6.502 1.311 -0.1100 0.1067 0.5079 18076TIP3 H210803 5.362 6.651 1.333 0.6961 0.2538 -0.5580 18077TIP3 OH210804 5.264 10.472 9.761 -0.1008 0.1960 -0.5802 18077TIP3 H110805 5.209 10.549 9.742 0.9697 0.6298 -2.1232 18077TIP3 H210806 5.349 10.509 9.783 0.5831 -0.5347 -1.9020 18078TIP3 OH210807 9.537 11.523 0.733 0.3107 0.1438 0.1300 18078TIP3 H110808 9.503 11.578 0.663 -0.3230 -0.6887 -0.2418 18078TIP3 H210809 9.571 11.445 0.688 0.4461 -0.1345 0.6990 18079TIP3 OH210810 2.540 11.454 11.136 -0.4998 0.1655 -0.1662 18079TIP3 H110811 2.571 11.429 11.224 0.5617 -1.3075 -0.9047 18079TIP3 H210812 2.545 11.373 11.086 -1.8646 0.8089 -1.3956 18080TIP3 OH210813 3.260 3.094 4.243 0.3894 0.6019 -0.5454 18080TIP3 H110814 3.279 3.149 4.168 -1.5637 -0.6229 -2.0441 18080TIP3 H210815 3.262 3.005 4.209 -1.8657 0.0914 0.4786 18081TIP3 OH210816 4.961 4.705 9.905 -0.8599 0.8734 -0.2993 18081TIP3 H110817 4.882 4.687 9.956 -1.9507 0.7370 -1.9447 18081TIP3 H210818 4.950 4.796 9.876 -0.9821 0.5075 -1.4479 18082TIP3 OH210819 8.930 10.731 9.747 -0.2342 -0.0834 -0.0061 18082TIP3 H110820 8.923 10.817 9.706 -0.0722 -0.6892 -1.3378 18082TIP3 H210821 9.012 10.695 9.715 0.0686 -0.4553 1.1321 18083TIP3 OH210822 5.831 0.874 4.911 -0.4496 0.0685 0.3840 18083TIP3 H110823 5.915 0.902 4.877 0.4196 -1.5271 1.0737 18083TIP3 H210824 5.808 0.939 4.977 0.9275 -0.1593 1.1350 18084TIP3 OH210825 5.798 6.752 13.078 0.3312 -0.1629 0.0693 18084TIP3 H110826 5.844 6.668 13.079 0.0094 -0.3419 -0.0172 18084TIP3 H210827 5.867 6.817 13.089 0.4778 -0.4822 1.2251 18085TIP3 OH210828 6.440 2.896 0.389 0.0798 -0.3312 0.0402 18085TIP3 H110829 6.387 2.844 0.328 -0.8242 1.6744 -0.9548 18085TIP3 H210830 6.390 2.895 0.470 -0.6374 0.1266 -0.3872 18086TIP3 OH210831 11.782 8.661 2.695 0.6810 0.2807 -0.1249 18086TIP3 H110832 11.695 8.686 2.663 0.9676 -0.5160 -1.6220 18086TIP3 H210833 11.765 8.603 2.769 -0.1324 -1.3660 -1.5413 18087TIP3 OH210834 3.797 10.400 4.148 -0.9091 0.6623 0.3503 18087TIP3 H110835 3.716 10.359 4.120 -1.1271 0.9967 0.4942 18087TIP3 H210836 3.862 10.329 4.144 -1.2077 0.3922 0.2579 18088TIP3 OH210837 10.523 6.697 9.632 -0.4863 -0.2031 0.3496 18088TIP3 H110838 10.574 6.713 9.711 -0.1491 -2.3531 0.6224 18088TIP3 H210839 10.586 6.659 9.570 -1.6552 -2.8366 0.6659 18089TIP3 OH210840 1.810 1.502 2.341 0.0178 -0.4529 -0.4380 18089TIP3 H110841 1.767 1.512 2.257 -2.1169 -0.3722 0.6100 18089TIP3 H210842 1.743 1.465 2.399 0.8797 1.0268 1.6452 18090TIP3 OH210843 2.786 5.533 0.584 0.0635 -0.8798 -0.2532 18090TIP3 H110844 2.777 5.623 0.617 0.3556 -1.5192 1.6409 18090TIP3 H210845 2.710 5.522 0.527 -0.5377 0.2269 0.2923 18091TIP3 OH210846 2.745 11.101 12.378 0.2061 -0.0562 0.1029 18091TIP3 H110847 2.800 11.053 12.440 -0.0725 -0.0419 0.3651 18091TIP3 H210848 2.669 11.128 12.430 0.4094 0.7528 -0.0190 18092TIP3 OH210849 0.551 5.635 2.119 -0.1342 -0.3617 0.7851 18092TIP3 H110850 0.595 5.686 2.188 -1.0819 0.4563 0.7964 18092TIP3 H210851 0.511 5.562 2.166 1.0328 -1.0123 0.8006 18093TIP3 OH210852 9.965 11.660 9.437 0.3526 0.1775 -0.0498 18093TIP3 H110853 9.945 11.686 9.527 -1.2674 0.1014 -0.3459 18093TIP3 H210854 9.993 11.569 9.444 0.1180 0.1312 0.3762 18094TIP3 OH210855 7.711 6.282 11.974 0.0335 0.6904 -0.2619 18094TIP3 H110856 7.769 6.267 12.048 0.2287 0.4960 -0.4509 18094TIP3 H210857 7.716 6.376 11.957 0.7354 0.5915 -0.6335 18095TIP3 OH210858 0.719 11.664 10.308 -0.5057 -0.0110 0.2749 18095TIP3 H110859 0.727 11.592 10.369 -0.8430 0.8984 1.4233 18095TIP3 H210860 0.626 11.671 10.289 -0.3931 -0.3634 -0.4557 18096TIP3 OH210861 7.111 8.983 5.715 0.6079 -0.5502 -0.5134 18096TIP3 H110862 7.192 9.029 5.732 0.2766 0.1099 -0.6926 18096TIP3 H210863 7.048 9.052 5.694 0.1714 -1.1013 -1.0450 18097TIP3 OH210864 4.662 0.462 0.841 -0.4173 -0.7699 -0.0366 18097TIP3 H110865 4.727 0.463 0.770 1.1489 -1.0000 1.3173 18097TIP3 H210866 4.597 0.397 0.814 0.6090 -1.4704 -0.8832 18098TIP3 OH210867 4.869 8.244 2.498 -0.2250 0.1573 0.7092 18098TIP3 H110868 4.887 8.253 2.404 -3.6811 0.8294 -0.0001 18098TIP3 H210869 4.918 8.316 2.538 -0.4321 1.2313 -0.8751 18099TIP3 OH210870 3.014 0.729 11.906 -0.8632 0.2545 0.1835 18099TIP3 H110871 3.072 0.795 11.944 1.0090 -1.4441 0.4224 18099TIP3 H210872 2.929 0.774 11.899 0.0324 2.3061 1.3688 18100TIP3 OH210873 10.938 6.403 11.687 0.3503 -0.1290 -0.8665 18100TIP3 H110874 10.987 6.321 11.697 -0.0420 -0.4227 -1.3090 18100TIP3 H210875 10.967 6.457 11.761 -0.6691 -1.3052 0.4439 18101TIP3 OH210876 0.450 7.854 11.758 0.4539 0.5829 -0.1707 18101TIP3 H110877 0.511 7.811 11.818 -1.3771 -0.8788 0.7460 18101TIP3 H210878 0.375 7.878 11.813 -0.9176 -0.0394 -1.6974 18102TIP3 OH210879 3.919 1.455 11.423 0.1943 -0.1164 -0.0773 18102TIP3 H110880 3.845 1.435 11.367 0.9310 -2.8508 -0.2195 18102TIP3 H210881 3.971 1.519 11.374 -1.7128 1.4098 -0.2070 18103TIP3 OH210882 7.361 1.395 0.042 -0.4595 -0.2385 0.4278 18103TIP3 H110883 7.353 1.369 0.134 0.5893 0.3149 0.6902 18103TIP3 H210884 7.444 1.443 0.037 -1.6321 1.8581 -0.3074 18104TIP3 OH210885 10.101 2.506 2.090 -0.2060 -0.3620 0.2152 18104TIP3 H110886 10.005 2.504 2.088 -0.2189 0.2969 -0.4318 18104TIP3 H210887 10.125 2.553 2.011 0.6037 0.8511 1.1457 18105TIP3 OH210888 0.397 4.436 11.800 0.1095 0.0679 -0.2489 18105TIP3 H110889 0.475 4.474 11.839 -0.7792 1.0820 0.6012 18105TIP3 H210890 0.351 4.395 11.874 -0.3981 -0.1018 -0.6515 18106TIP3 OH210891 4.080 9.588 12.800 0.7092 0.2346 -0.1404 18106TIP3 H110892 4.075 9.680 12.775 0.1292 -0.0457 -1.1083 18106TIP3 H210893 4.127 9.546 12.729 -0.3976 -0.4738 -0.4777 18107TIP3 OH210894 10.410 10.042 12.141 -0.6403 -0.6609 0.3804 18107TIP3 H110895 10.477 10.103 12.169 -1.1984 0.5763 -0.8388 18107TIP3 H210896 10.356 10.028 12.219 -1.1766 1.3347 0.4152 18108TIP3 OH210897 2.097 7.426 13.185 0.4532 0.0707 0.2195 18108TIP3 H110898 2.056 7.495 13.236 -0.4382 0.1928 -0.6185 18108TIP3 H210899 2.126 7.469 13.105 -1.8958 -0.7903 -1.2279 18109TIP3 OH210900 2.245 9.356 12.458 0.4942 0.4342 -0.0326 18109TIP3 H110901 2.322 9.330 12.407 -0.6814 0.0251 -1.6668 18109TIP3 H210902 2.171 9.318 12.411 -0.6137 -0.8986 2.5865 18110TIP3 OH210903 4.905 7.264 9.595 -0.4115 -0.1315 -0.2054 18110TIP3 H110904 4.881 7.293 9.507 -1.9693 -2.0126 -0.4627 18110TIP3 H210905 4.891 7.341 9.650 0.0125 0.9005 -1.5024 18111TIP3 OH210906 4.695 9.490 11.149 -0.4012 -0.7814 -0.0707 18111TIP3 H110907 4.642 9.569 11.158 0.9238 0.0551 0.7076 18111TIP3 H210908 4.716 9.486 11.055 -0.3255 -0.1228 -0.0848 18112TIP3 OH210909 1.104 7.540 9.071 -0.0708 0.4688 -0.5132 18112TIP3 H110910 1.188 7.563 9.030 -0.0354 1.2670 -0.0261 18112TIP3 H210911 1.076 7.460 9.027 1.0693 0.0554 -0.5079 18113TIP3 OH210912 8.158 1.200 11.137 0.5073 0.7814 -0.1986 18113TIP3 H110913 8.069 1.175 11.115 -0.4143 2.4820 1.2526 18113TIP3 H210914 8.187 1.134 11.200 -0.6293 1.4465 1.0693 18114TIP3 OH210915 6.217 6.680 10.495 0.5400 -0.1987 0.1271 18114TIP3 H110916 6.127 6.648 10.489 0.5404 0.0478 -2.5157 18114TIP3 H210917 6.264 6.609 10.538 -0.7793 -0.6162 0.9555 18115TIP3 OH210918 9.857 6.075 2.776 -0.1160 0.0757 0.2544 18115TIP3 H110919 9.900 6.144 2.826 -0.6730 -0.5348 1.6152 18115TIP3 H210920 9.887 5.993 2.816 -0.6231 -0.4270 -0.3674 18116TIP3 OH210921 3.891 2.640 3.199 -0.4970 -0.2897 -0.4340 18116TIP3 H110922 3.881 2.692 3.120 0.0612 -1.4302 -1.2896 18116TIP3 H210923 3.934 2.698 3.261 0.5905 0.1279 -1.5283 18117TIP3 OH210924 7.659 2.432 12.699 -0.2388 0.4531 0.2346 18117TIP3 H110925 7.618 2.519 12.695 1.1743 1.1313 0.0997 18117TIP3 H210926 7.719 2.430 12.625 -0.1210 -0.5838 0.3420 18118TIP3 OH210927 9.652 1.299 2.152 -0.3718 0.0295 0.6305 18118TIP3 H110928 9.731 1.335 2.112 -0.4824 -0.3324 0.0792 18118TIP3 H210929 9.651 1.336 2.240 0.2169 0.3265 0.5172 18119TIP3 OH210930 6.131 3.150 1.660 0.3706 -0.5214 -0.7614 18119TIP3 H110931 6.073 3.083 1.624 0.0535 -0.1637 -0.9238 18119TIP3 H210932 6.087 3.233 1.641 -1.4766 -0.3429 3.1939 18120TIP3 OH210933 9.856 7.918 2.392 0.0014 -0.3773 0.1832 18120TIP3 H110934 9.918 7.904 2.463 -1.2198 0.0228 1.3656 18120TIP3 H210935 9.793 7.982 2.426 -0.0444 0.6255 -1.6234 18121TIP3 OH210936 1.157 5.932 11.917 0.1554 0.4187 0.1293 18121TIP3 H110937 1.122 5.931 12.006 0.3139 -1.8639 0.2042 18121TIP3 H210938 1.125 6.015 11.880 1.4217 2.2613 2.7968 18122TIP3 OH210939 1.841 1.400 0.109 0.1183 0.5372 -0.0446 18122TIP3 H110940 1.924 1.439 0.138 0.5092 0.2955 -0.8240 18122TIP3 H210941 1.860 1.364 0.023 -0.9959 1.1227 -0.5540 18123TIP3 OH210942 7.498 8.734 2.556 0.2432 0.0211 0.8038 18123TIP3 H110943 7.535 8.799 2.497 4.7564 -2.5701 0.2871 18123TIP3 H210944 7.523 8.650 2.518 -2.9425 -2.0757 2.7883 18124TIP3 OH210945 5.721 4.874 4.659 0.2534 -0.4938 0.4940 18124TIP3 H110946 5.783 4.806 4.681 -0.1353 -0.8233 0.5896 18124TIP3 H210947 5.740 4.897 4.568 1.7400 0.7295 1.0584 18125TIP3 OH210948 3.264 5.008 10.401 -0.0660 0.0004 0.9431 18125TIP3 H110949 3.175 4.975 10.393 0.3216 -0.9725 0.5037 18125TIP3 H210950 3.302 4.996 10.314 -0.2181 2.6310 0.4188 18126TIP3 OH210951 10.768 5.744 0.868 -0.0234 0.0901 -0.0653 18126TIP3 H110952 10.747 5.755 0.961 1.8517 0.1689 0.3943 18126TIP3 H210953 10.864 5.743 0.865 -0.0225 0.9924 -2.1084 18127TIP3 OH210954 5.334 0.429 1.516 -0.0120 0.0803 0.4499 18127TIP3 H110955 5.280 0.352 1.499 0.6812 -0.9973 2.7360 18127TIP3 H210956 5.272 0.500 1.529 -0.6979 -0.2398 -0.8822 18128TIP3 OH210957 1.268 4.370 3.029 -0.0153 0.0685 -0.1748 18128TIP3 H110958 1.239 4.438 3.090 -1.5238 0.8611 -1.6831 18128TIP3 H210959 1.209 4.296 3.047 0.8918 -0.4701 0.6945 18129TIP3 OH210960 5.130 0.609 2.552 0.1678 0.2889 -0.4869 18129TIP3 H110961 5.206 0.623 2.609 0.6325 1.0349 -1.2588 18129TIP3 H210962 5.127 0.514 2.539 0.1132 0.1144 0.6778 18130TIP3 OH210963 9.056 11.112 2.969 0.1692 -0.6079 -1.0921 18130TIP3 H110964 9.144 11.088 2.997 0.4600 0.4066 -1.0683 18130TIP3 H210965 8.999 11.081 3.040 0.2675 -2.8675 -1.9233 18131TIP3 OH210966 9.580 6.170 11.411 -0.8266 0.3557 -0.2807 18131TIP3 H110967 9.575 6.254 11.365 1.4032 0.5149 -0.3457 18131TIP3 H210968 9.673 6.151 11.415 -1.0816 -0.7284 2.2858 18132TIP3 OH210969 5.644 0.855 1.775 0.0253 0.0516 -0.9617 18132TIP3 H110970 5.584 0.922 1.743 0.5867 0.0445 -2.0684 18132TIP3 H210971 5.587 0.784 1.806 -0.5391 0.2257 -1.5844 18133TIP3 OH210972 10.554 8.597 9.619 0.5092 -0.4984 -0.2166 18133TIP3 H110973 10.561 8.680 9.572 -1.2822 -0.1749 0.0353 18133TIP3 H210974 10.639 8.587 9.662 -0.0806 2.6298 2.0490 18134TIP3 OH210975 2.852 6.244 12.737 -0.2480 0.1686 -0.2281 18134TIP3 H110976 2.809 6.326 12.715 -1.4993 -0.4201 -0.0465 18134TIP3 H210977 2.891 6.214 12.655 0.4129 1.0492 -0.2427 18135TIP3 OH210978 9.412 11.124 9.953 -0.5534 -0.2186 -0.2791 18135TIP3 H110979 9.372 11.142 10.039 0.3967 -2.2900 0.6651 18135TIP3 H210980 9.492 11.176 9.953 -0.4730 -0.3348 0.1633 18136TIP3 OH210981 3.582 6.653 11.325 0.2628 -0.4381 -0.2435 18136TIP3 H110982 3.636 6.675 11.249 1.0699 -0.0941 0.4208 18136TIP3 H210983 3.621 6.573 11.359 0.1905 -0.3336 0.0841 18137TIP3 OH210984 6.720 8.975 3.194 0.5814 -0.1781 -0.3765 18137TIP3 H110985 6.727 8.900 3.252 0.5203 -0.5231 -0.8062 18137TIP3 H210986 6.804 9.019 3.200 0.5803 -0.2223 -0.0457 18138TIP3 OH210987 5.614 6.025 4.833 -0.3159 0.4026 0.3419 18138TIP3 H110988 5.540 6.006 4.775 -0.0227 0.0684 0.0718 18138TIP3 H210989 5.645 6.111 4.804 0.8276 -0.4566 -1.0740 18139TIP3 OH210990 1.470 10.592 8.273 0.0231 -0.0333 0.0193 18139TIP3 H110991 1.396 10.534 8.256 -0.4249 -0.1635 2.1123 18139TIP3 H210992 1.547 10.539 8.253 -0.4077 -0.9318 0.6500 18140TIP3 OH210993 0.902 7.036 0.867 0.1984 0.0567 0.1782 18140TIP3 H110994 0.910 7.019 0.773 1.0052 0.2900 0.1949 18140TIP3 H210995 0.988 7.070 0.892 0.6263 -1.7707 1.3606 18141TIP3 OH210996 7.391 4.805 12.537 -0.3139 -0.2510 -0.4617 18141TIP3 H110997 7.317 4.804 12.476 0.1615 -0.7355 -1.0360 18141TIP3 H210998 7.468 4.804 12.481 0.1285 -0.8199 0.1507 18142TIP3 OH210999 4.146 6.137 3.794 0.1389 -0.7571 0.1063 18142TIP3 H111000 4.117 6.191 3.721 0.9776 0.3032 0.5339 18142TIP3 H211001 4.226 6.094 3.762 1.2685 0.7404 0.8026 18143TIP3 OH211002 0.233 5.591 3.253 0.2008 0.4172 1.1888 18143TIP3 H111003 0.242 5.548 3.338 -0.2448 -0.0972 0.9815 18143TIP3 H211004 0.140 5.611 3.246 0.0129 -0.6618 0.2965 18144TIP3 OH211005 3.141 4.167 11.662 -0.1461 0.4816 0.3471 18144TIP3 H111006 3.219 4.112 11.673 -1.7078 -1.6136 1.5590 18144TIP3 H211007 3.069 4.105 11.651 -1.8110 2.3285 0.3282 18145TIP3 OH211008 10.111 0.319 0.473 0.1478 -0.1385 -0.0102 18145TIP3 H111009 10.075 0.266 0.544 0.7137 -2.5391 -1.4034 18145TIP3 H211010 10.188 0.270 0.444 -0.8162 0.0032 -3.1557 18146TIP3 OH211011 6.346 10.141 4.890 -0.3839 0.1158 -0.0030 18146TIP3 H111012 6.402 10.084 4.941 2.3078 1.2754 -1.4499 18146TIP3 H211013 6.354 10.227 4.931 -2.8283 -0.0457 0.9846 18147TIP3 OH211014 10.190 11.213 12.023 0.2865 0.5104 -0.0294 18147TIP3 H111015 10.107 11.259 12.012 -0.7428 -1.2826 -0.1431 18147TIP3 H211016 10.195 11.193 12.116 -1.5637 -3.0474 -0.5375 18148TIP3 OH211017 6.843 0.679 1.299 -0.7454 0.3510 -0.2234 18148TIP3 H111018 6.771 0.729 1.262 -0.3054 0.2408 -1.2530 18148TIP3 H211019 6.859 0.720 1.384 -2.9242 -0.5062 0.6656 18149TIP3 OH211020 11.702 3.447 9.210 0.5999 0.0854 0.2411 18149TIP3 H111021 11.608 3.441 9.190 0.4408 -1.1800 1.2499 18149TIP3 H211022 11.719 3.541 9.215 -0.3629 0.3615 -1.0326 18150TIP3 OH211023 7.021 0.671 10.667 0.5077 0.2383 -0.4672 18150TIP3 H111024 7.105 0.673 10.712 0.8057 0.8440 -1.0381 18150TIP3 H211025 6.961 0.713 10.728 0.8891 0.9572 -0.5757 18151TIP3 OH211026 0.224 0.617 9.609 -0.8275 -0.0118 0.2676 18151TIP3 H111027 0.216 0.635 9.703 1.9619 -1.0345 0.7900 18151TIP3 H211028 0.197 0.526 9.599 -2.9579 0.6336 -0.3014 18152TIP3 OH211029 5.667 5.075 13.068 -0.0918 -0.4270 0.1015 18152TIP3 H111030 5.731 5.006 13.086 -0.2777 -0.1676 2.0262 18152TIP3 H211031 5.583 5.031 13.064 -0.0440 -0.4958 -0.1109 18153TIP3 OH211032 11.704 3.654 3.545 0.1534 -0.2314 -0.4135 18153TIP3 H111033 11.787 3.681 3.506 -1.5424 1.0145 -3.5335 18153TIP3 H211034 11.657 3.736 3.561 -0.4535 -0.8971 1.4542 18154TIP3 OH211035 2.651 5.377 4.567 0.3067 -0.0339 0.1991 18154TIP3 H111036 2.602 5.337 4.495 -1.8953 0.0441 1.5548 18154TIP3 H211037 2.692 5.303 4.612 1.3329 -0.1199 -0.8301 18155TIP3 OH211038 6.477 5.877 3.030 -0.2357 0.6670 -0.3317 18155TIP3 H111039 6.500 5.817 3.101 1.0897 -1.9453 -2.7821 18155TIP3 H211040 6.531 5.954 3.046 0.4870 -0.0970 1.1492 18156TIP3 OH211041 7.847 10.070 1.106 0.5343 -0.2172 -0.2476 18156TIP3 H111042 7.810 9.998 1.055 0.7856 1.4139 -2.8861 18156TIP3 H211043 7.843 10.039 1.197 -0.6837 -2.9398 -1.1250 18157TIP3 OH211044 6.557 6.798 0.679 0.6173 0.1206 0.0721 18157TIP3 H111045 6.593 6.858 0.614 -1.0487 0.3018 -0.7258 18157TIP3 H211046 6.570 6.843 0.763 0.3418 1.1261 -0.4124 18158TIP3 OH211047 10.804 10.462 11.896 -0.7858 -0.1512 -0.0985 18158TIP3 H111048 10.803 10.389 11.834 -0.3606 -0.5479 0.3481 18158TIP3 H211049 10.867 10.524 11.860 1.6533 -1.6436 1.3082 18159TIP3 OH211050 7.825 0.414 12.793 -0.3046 -0.7077 0.5340 18159TIP3 H111051 7.864 0.343 12.845 0.7468 0.1347 0.9412 18159TIP3 H211052 7.732 0.393 12.791 0.1872 -3.1557 -1.0447 18160TIP3 OH211053 11.061 7.472 0.393 -0.3354 0.1619 0.1613 18160TIP3 H111054 10.975 7.434 0.408 -0.6471 0.5834 -0.5044 18160TIP3 H211055 11.047 7.567 0.399 -0.2553 0.3052 -1.5688 18161TIP3 OH211056 1.259 7.459 10.099 -0.0848 -0.4683 0.4965 18161TIP3 H111057 1.293 7.382 10.143 0.6997 -0.2356 0.3136 18161TIP3 H211058 1.321 7.529 10.121 0.7679 -0.5060 -1.5469 18162TIP3 OH211059 7.347 9.887 11.329 -0.6439 0.5644 -0.6905 18162TIP3 H111060 7.336 9.952 11.399 0.3142 0.6441 -0.6016 18162TIP3 H211061 7.422 9.835 11.356 -2.6655 -2.0492 0.3390 18163TIP3 OH211062 8.639 0.643 3.420 0.0891 -0.0756 0.1795 18163TIP3 H111063 8.673 0.575 3.479 -2.4651 -0.3732 1.4394 18163TIP3 H211064 8.700 0.716 3.431 1.7633 -1.4209 0.3210 18164TIP3 OH211065 9.137 5.358 10.923 -0.9589 0.0274 -0.2385 18164TIP3 H111066 9.085 5.278 10.938 0.4568 -1.1558 -1.3246 18164TIP3 H211067 9.133 5.405 11.007 -0.1439 -2.2050 1.1449 18165TIP3 OH211068 8.500 7.925 2.726 0.2576 -0.2591 0.4046 18165TIP3 H111069 8.438 7.857 2.700 0.6099 0.2260 -1.9168 18165TIP3 H211070 8.446 8.000 2.750 -0.0884 -0.1707 -0.6269 18166TIP3 OH211071 8.950 5.002 3.186 0.6666 0.2874 -0.0229 18166TIP3 H111072 8.874 5.059 3.177 -1.7016 -2.5017 0.6386 18166TIP3 H211073 8.981 4.988 3.097 -0.0501 0.8877 -0.3735 18167TIP3 OH211074 0.348 0.783 2.801 -0.6631 0.0242 -0.6658 18167TIP3 H111075 0.401 0.806 2.877 -1.7236 0.5188 -0.0450 18167TIP3 H211076 0.390 0.705 2.764 0.0897 0.0123 0.1936 18168TIP3 OH211077 4.794 10.254 2.051 0.0145 0.5158 -0.0829 18168TIP3 H111078 4.867 10.301 2.091 0.8551 0.0408 -1.0168 18168TIP3 H211079 4.760 10.314 1.985 -0.3581 0.6816 0.2560 18169TIP3 OH211080 10.090 1.939 9.702 0.4496 0.6139 0.1343 18169TIP3 H111081 10.062 1.852 9.675 1.0277 0.2654 0.6462 18169TIP3 H211082 10.010 1.992 9.699 0.1867 0.1981 -0.6631 18170TIP3 OH211083 7.174 4.537 9.890 -0.0940 -0.3959 0.4083 18170TIP3 H111084 7.170 4.443 9.908 0.5291 -0.2853 1.1994 18170TIP3 H211085 7.264 4.551 9.860 -0.0244 0.0260 0.8069 18171TIP3 OH211086 3.125 5.713 12.988 -0.4574 -0.4496 0.3999 18171TIP3 H111087 3.119 5.643 12.924 -0.5506 -0.0812 0.0027 18171TIP3 H211088 3.105 5.671 13.072 2.3628 -1.5265 0.6384 18172TIP3 OH211089 9.162 9.480 0.585 0.2381 -0.1460 0.1908 18172TIP3 H111090 9.105 9.428 0.528 -0.7380 0.2701 0.7726 18172TIP3 H211091 9.221 9.526 0.525 -0.5691 0.0468 -0.4601 18173TIP3 OH211092 8.487 4.122 10.244 -0.3366 -0.2565 0.8038 18173TIP3 H111093 8.548 4.177 10.293 -0.0761 -0.2732 0.4975 18173TIP3 H211094 8.475 4.167 10.161 -2.9643 1.2883 1.8785 18174TIP3 OH211095 4.122 2.275 3.017 -0.9195 0.3110 -0.0489 18174TIP3 H111096 4.204 2.301 2.976 -0.5957 -0.2867 0.2095 18174TIP3 H211097 4.063 2.257 2.943 -1.4269 2.5135 -0.2518 18175TIP3 OH211098 8.698 3.857 11.260 0.0747 -0.0037 -0.5041 18175TIP3 H111099 8.769 3.801 11.291 -0.6406 0.0671 1.3777 18175TIP3 H211100 8.650 3.803 11.198 1.6290 -0.1094 -1.6832 18176TIP3 OH211101 0.891 2.208 9.928 -0.2918 0.4164 -0.7634 18176TIP3 H111102 0.836 2.216 9.849 -1.9117 0.9232 0.3594 18176TIP3 H211103 0.907 2.114 9.936 -2.0097 0.1001 -0.5041 18177TIP3 OH211104 10.368 1.599 10.183 0.0218 0.4697 0.4207 18177TIP3 H111105 10.403 1.641 10.262 0.0551 0.1704 0.5650 18177TIP3 H211106 10.315 1.526 10.215 -2.8766 2.3696 0.3680 18178TIP3 OH211107 6.121 9.069 3.925 -0.1623 0.3878 -0.3937 18178TIP3 H111108 6.136 9.050 4.017 -0.5775 -0.4928 -0.4999 18178TIP3 H211109 6.039 9.119 3.924 -1.9117 -2.3023 -0.5017 18179TIP3 OH211110 7.071 6.754 10.996 -0.5464 -0.1990 -0.8051 18179TIP3 H111111 7.120 6.676 11.024 -0.9355 -0.3081 -0.4112 18179TIP3 H211112 7.129 6.798 10.934 0.6053 0.3960 0.6671 18180TIP3 OH211113 2.169 7.225 3.888 -0.0928 0.1745 0.0864 18180TIP3 H111114 2.088 7.265 3.856 -0.2838 0.4219 0.8556 18180TIP3 H211115 2.236 7.290 3.869 0.1775 -0.5753 -1.7734 18181TIP3 OH211116 7.890 5.197 9.870 0.3408 -0.2064 0.4491 18181TIP3 H111117 7.854 5.163 9.952 -0.8817 -0.3873 -0.1315 18181TIP3 H211118 7.968 5.246 9.896 -0.2631 0.0988 1.7600 18182TIP3 OH211119 3.586 6.441 0.141 -0.0935 -0.0439 0.1640 18182TIP3 H111120 3.642 6.449 0.064 1.0741 -0.8800 0.8869 18182TIP3 H211121 3.517 6.380 0.114 0.4348 -0.5137 -0.1562 18183TIP3 OH211122 6.637 4.785 0.815 -0.5182 -0.0395 0.0868 18183TIP3 H111123 6.647 4.877 0.838 -0.8915 -0.3426 1.6052 18183TIP3 H211124 6.677 4.737 0.888 1.1451 -1.0947 -1.4512 18184TIP3 OH211125 1.110 11.586 12.173 -0.4068 0.4052 0.2448 18184TIP3 H111126 1.071 11.662 12.131 -2.2193 -0.0530 0.9579 18184TIP3 H211127 1.059 11.512 12.141 0.3952 -0.3405 0.6399 18185TIP3 OH211128 1.207 10.038 11.593 0.1049 -0.5356 -0.0632 18185TIP3 H111129 1.262 10.109 11.560 1.9661 -1.3852 1.0537 18185TIP3 H211130 1.135 10.033 11.530 1.8164 -0.0126 -2.1888 18186TIP3 OH211131 9.884 7.733 9.402 -0.6018 -0.1005 -0.6663 18186TIP3 H111132 9.790 7.737 9.383 -0.5954 0.0737 -0.6585 18186TIP3 H211133 9.888 7.710 9.495 -0.6384 0.3016 -0.5646 18187TIP3 OH211134 4.555 7.902 3.260 -0.2965 0.6098 0.3513 18187TIP3 H111135 4.507 7.854 3.193 -0.4925 0.7195 0.4113 18187TIP3 H211136 4.505 7.982 3.273 -0.8623 0.1148 1.3899 18188TIP3 OH211137 9.595 7.599 1.941 0.1744 -0.0442 -0.8694 18188TIP3 H111138 9.530 7.656 1.900 -0.8867 0.8925 1.8921 18188TIP3 H211139 9.613 7.639 2.026 1.0538 -2.6473 0.2909 18189TIP3 OH211140 2.576 1.190 3.406 0.0725 0.1107 0.1586 18189TIP3 H111141 2.535 1.127 3.347 -1.3355 -0.6262 1.8336 18189TIP3 H211142 2.542 1.275 3.378 -0.7735 -0.2574 0.0413 18190TIP3 OH211143 10.864 1.417 0.373 -0.8291 0.2231 0.1149 18190TIP3 H111144 10.820 1.434 0.290 -1.7534 -2.8452 -0.1708 18190TIP3 H211145 10.818 1.341 0.409 1.5550 -0.4905 1.9096 18191TIP3 OH211146 1.510 7.100 12.920 0.4244 -0.2839 -0.1482 18191TIP3 H111147 1.601 7.076 12.903 1.7341 3.4982 0.4798 18191TIP3 H211148 1.465 7.086 12.837 1.3181 -2.8492 -0.2896 18192TIP3 OH211149 4.359 7.881 11.845 -0.5723 0.4995 0.0700 18192TIP3 H111150 4.297 7.809 11.858 -0.7829 0.2267 -2.0482 18192TIP3 H211151 4.309 7.948 11.800 0.8414 -0.2364 -2.8963 18193TIP3 OH211152 11.547 1.276 2.979 -0.5438 0.0320 -0.5477 18193TIP3 H111153 11.550 1.313 2.890 -1.3700 -1.3988 -1.2017 18193TIP3 H211154 11.574 1.348 3.035 -0.6568 1.1832 -1.9022 18194TIP3 OH211155 0.199 10.311 8.324 0.0281 -0.2647 -0.0490 18194TIP3 H111156 0.202 10.369 8.247 -1.7154 -0.6285 -0.4523 18194TIP3 H211157 0.190 10.223 8.287 -1.8106 -0.3588 0.5280 18195TIP3 OH211158 6.092 7.876 9.497 -0.0010 0.1398 -0.4317 18195TIP3 H111159 6.127 7.940 9.559 -0.9971 -0.5139 0.8660 18195TIP3 H211160 6.169 7.839 9.454 0.5930 2.1989 -1.2472 18196TIP3 OH211161 5.990 9.963 10.228 -0.4572 -0.0781 -0.8051 18196TIP3 H111162 5.992 10.015 10.308 -0.0042 -0.2184 -0.7224 18196TIP3 H211163 5.900 9.971 10.196 -0.1722 1.5682 -1.3270 18197TIP3 OH211164 1.198 6.122 12.421 -0.1201 -0.5570 -0.0735 18197TIP3 H111165 1.184 6.183 12.348 -0.1382 -0.8073 -0.2768 18197TIP3 H211166 1.118 6.128 12.472 0.9421 1.8142 1.5540 18198TIP3 OH211167 11.371 10.555 7.899 -0.2857 -0.2516 -0.3500 18198TIP3 H111168 11.421 10.475 7.918 2.0999 1.3642 0.6778 18198TIP3 H211169 11.395 10.577 7.809 0.1928 0.0451 -0.1549 18199TIP3 OH211170 3.967 4.873 2.679 -0.2482 0.5412 -0.1186 18199TIP3 H111171 4.062 4.881 2.686 -0.1629 -0.1919 -0.4199 18199TIP3 H211172 3.935 4.885 2.769 0.0775 1.3290 -0.0985 18200TIP3 OH211173 10.582 9.222 12.246 0.4590 -0.1202 0.1456 18200TIP3 H111174 10.611 9.192 12.160 0.5952 1.4861 -0.4109 18200TIP3 H211175 10.632 9.170 12.309 -0.4102 -2.0651 -0.7006 18201TIP3 OH211176 8.292 2.383 0.129 -0.3123 0.3050 0.2567 18201TIP3 H111177 8.333 2.365 0.213 -0.4721 -0.3536 0.2053 18201TIP3 H211178 8.324 2.313 0.072 -0.6177 0.4404 -0.0869 18202TIP3 OH211179 5.140 9.729 11.653 -0.2676 -0.1175 0.0941 18202TIP3 H111180 5.054 9.736 11.695 0.0324 -0.2729 0.7510 18202TIP3 H211181 5.198 9.696 11.722 0.6624 1.4544 0.1046 18203TIP3 OH211182 5.184 8.991 0.483 0.2437 -0.0038 0.4131 18203TIP3 H111183 5.140 8.932 0.545 -0.9615 1.3662 0.8970 18203TIP3 H211184 5.267 9.012 0.526 0.6953 -1.2979 0.2395 18204TIP3 OH211185 3.681 7.839 2.575 -0.4218 0.0275 0.1171 18204TIP3 H111186 3.588 7.848 2.557 -0.1782 1.2527 -0.6574 18204TIP3 H211187 3.707 7.924 2.610 0.6026 0.0602 -0.6696 18205TIP3 OH211188 10.596 8.979 11.036 0.1471 0.3758 -0.3047 18205TIP3 H111189 10.635 8.950 11.119 -0.3527 0.7812 0.0762 18205TIP3 H211190 10.665 9.029 10.993 0.0449 1.1110 0.3740 18206TIP3 OH211191 11.671 3.470 8.828 -0.0454 -0.4523 0.2365 18206TIP3 H111192 11.580 3.497 8.840 0.1035 1.9314 -2.6770 18206TIP3 H211193 11.721 3.530 8.883 -0.1407 0.3258 -0.4896 18207TIP3 OH211194 1.325 9.800 3.220 0.0873 -0.5276 0.3374 18207TIP3 H111195 1.252 9.815 3.160 0.2827 -0.8560 0.0170 18207TIP3 H211196 1.313 9.710 3.251 0.1067 -0.4315 0.6291 18208TIP3 OH211197 1.261 2.496 2.151 -0.1469 -0.3850 0.0408 18208TIP3 H111198 1.288 2.569 2.095 -1.2461 -0.3269 -0.4228 18208TIP3 H211199 1.344 2.455 2.177 0.4207 0.0228 -1.0355 18209TIP3 OH211200 3.558 6.352 4.379 0.2898 0.1855 0.2198 18209TIP3 H111201 3.650 6.356 4.408 0.3855 0.8045 -0.1684 18209TIP3 H211202 3.564 6.350 4.284 -0.1394 1.3332 0.1618 18210TIP3 OH211203 5.403 4.091 5.139 0.1507 -0.0933 -0.1549 18210TIP3 H111204 5.359 4.057 5.217 -0.8556 -0.0929 -0.7120 18210TIP3 H211205 5.333 4.112 5.078 0.8999 0.3406 -0.9009 18211TIP3 OH211206 8.446 5.104 11.305 0.4032 0.1619 -0.4292 18211TIP3 H111207 8.383 5.061 11.362 0.3846 -0.2058 -0.7290 18211TIP3 H211208 8.486 5.034 11.255 1.5759 0.2960 0.2685 18212TIP3 OH211209 1.559 1.648 2.708 -0.3854 -0.1355 -0.1614 18212TIP3 H111210 1.474 1.673 2.671 -0.4180 0.7550 0.4836 18212TIP3 H211211 1.584 1.722 2.763 0.5435 -0.6367 0.1132 18213TIP3 OH211212 6.697 9.492 10.983 0.2246 -0.2238 -0.0250 18213TIP3 H111213 6.608 9.515 11.011 1.1172 1.5734 1.5412 18213TIP3 H211214 6.746 9.574 10.985 2.2434 -1.3544 0.3647 18214TIP3 OH211215 10.779 5.426 9.210 0.1783 0.3217 -0.3200 18214TIP3 H111216 10.750 5.480 9.283 0.7244 0.7779 -0.4297 18214TIP3 H211217 10.728 5.457 9.135 -1.1506 -0.8567 0.0537 18215TIP3 OH211218 0.071 1.848 3.029 -0.6871 0.4485 0.4385 18215TIP3 H111219 0.079 1.923 3.088 -2.0516 1.0969 -0.1784 18215TIP3 H211220 0.113 1.876 2.948 0.3406 -0.1044 0.7560 18216TIP3 OH211221 5.785 1.484 9.647 0.5363 0.5178 -0.0858 18216TIP3 H111222 5.769 1.505 9.556 -1.2749 1.9227 0.5074 18216TIP3 H211223 5.855 1.543 9.674 0.2889 0.8945 -0.2719 18217TIP3 OH211224 2.036 3.818 0.253 0.1943 -0.1927 0.0063 18217TIP3 H111225 2.131 3.830 0.254 0.5173 -2.2146 -1.0018 18217TIP3 H211226 2.016 3.796 0.162 -1.3773 0.9908 0.0317 18218TIP3 OH211227 9.336 6.742 1.733 -0.1899 -0.3821 0.1919 18218TIP3 H111228 9.273 6.670 1.744 -0.8677 0.2633 0.6688 18218TIP3 H211229 9.283 6.817 1.706 0.2917 0.3031 1.0691 18219TIP3 OH211230 3.843 3.925 1.430 0.1617 0.2515 -0.0612 18219TIP3 H111231 3.892 3.973 1.497 -0.1817 1.0204 -0.3450 18219TIP3 H211232 3.900 3.853 1.405 0.1977 -0.1827 1.2170 18220TIP3 OH211233 5.008 10.270 0.245 0.6569 -0.0842 -0.6639 18220TIP3 H111234 5.064 10.207 0.198 1.2796 1.0590 -1.5054 18220TIP3 H211235 4.954 10.309 0.177 1.0661 1.0893 -0.3424 18221TIP3 OH211236 8.774 0.637 4.831 0.3792 -0.3775 0.3928 18221TIP3 H111237 8.735 0.716 4.793 -0.4085 0.1681 2.2112 18221TIP3 H211238 8.867 0.657 4.838 0.0190 0.9696 2.0264 18222TIP3 OH211239 1.682 2.229 9.529 0.4230 0.0127 0.4182 18222TIP3 H111240 1.624 2.283 9.582 1.6084 -0.5113 2.3313 18222TIP3 H211241 1.710 2.287 9.458 -1.3831 0.6569 0.1812 18223TIP3 OH211242 3.609 11.631 9.793 -0.4996 -0.0614 -0.0512 18223TIP3 H111243 3.544 11.632 9.722 0.4300 1.5205 -0.9550 18223TIP3 H211244 3.685 11.589 9.754 -0.5298 -0.6900 0.5648 18224TIP3 OH211245 8.278 7.271 11.416 -0.1086 0.6357 0.2879 18224TIP3 H111246 8.248 7.188 11.380 1.0562 -0.0117 0.7531 18224TIP3 H211247 8.247 7.337 11.354 -0.3326 -0.2148 -0.5234 18225TIP3 OH211248 0.362 3.110 11.200 0.1800 -0.5358 -0.0725 18225TIP3 H111249 0.450 3.120 11.163 0.3562 1.0200 0.7129 18225TIP3 H211250 0.303 3.132 11.128 0.4828 0.3633 -0.0547 18226TIP3 OH211251 3.278 8.880 12.637 -0.0754 -0.4577 -0.2460 18226TIP3 H111252 3.205 8.868 12.576 -1.6936 2.1535 1.0080 18226TIP3 H211253 3.239 8.868 12.724 1.5769 -1.3691 0.4184 18227TIP3 OH211254 2.763 10.112 8.486 -0.2562 -0.0815 0.3088 18227TIP3 H111255 2.766 10.205 8.462 1.9855 0.1765 1.3494 18227TIP3 H211256 2.815 10.068 8.420 0.5516 -0.2623 1.0468 18228TIP3 OH211257 4.094 5.321 2.753 0.0570 -0.1029 -0.3982 18228TIP3 H111258 4.131 5.239 2.720 0.2959 -0.6062 1.0394 18228TIP3 H211259 4.072 5.371 2.674 2.2925 -0.4514 -1.3093 18229TIP3 OH211260 5.866 2.064 10.794 0.0176 -0.1976 0.5528 18229TIP3 H111261 5.858 2.105 10.880 0.3751 1.7486 -0.2972 18229TIP3 H211262 5.945 2.102 10.756 0.3481 -1.6665 -0.3318 18230TIP3 OH211263 3.687 11.692 12.880 -0.1425 0.6186 -0.0983 18230TIP3 H111264 3.654 11.694 12.970 1.0513 -0.7707 0.4093 18230TIP3 H211265 3.610 11.668 12.828 -0.5708 0.1995 0.7052 18231TIP3 OH211266 2.752 6.045 3.474 -0.5110 -0.0074 -0.1747 18231TIP3 H111267 2.842 6.072 3.454 0.5793 -2.1234 1.4767 18231TIP3 H211268 2.702 6.069 3.396 1.3472 1.7443 -0.9164 18232TIP3 OH211269 4.443 0.536 0.203 -0.0757 0.0949 0.3791 18232TIP3 H111270 4.440 0.622 0.246 0.8760 -0.3469 1.3676 18232TIP3 H211271 4.402 0.551 0.117 -1.2636 1.1917 1.0973 18233TIP3 OH211272 3.334 11.296 3.649 -0.7235 -1.0243 0.1337 18233TIP3 H111273 3.275 11.366 3.679 0.0647 0.8872 -2.4062 18233TIP3 H211274 3.298 11.216 3.688 -2.5645 0.5715 1.9559 18234TIP3 OH211275 2.541 7.996 3.236 -0.0738 -0.1678 0.9276 18234TIP3 H111276 2.590 7.953 3.306 0.4666 1.0004 1.2902 18234TIP3 H211277 2.551 8.090 3.253 -3.9309 0.2128 2.1059 18235TIP3 OH211278 10.445 9.218 1.963 -0.2032 -0.3744 0.1999 18235TIP3 H111279 10.456 9.293 2.022 -0.9012 -0.6579 0.7067 18235TIP3 H211280 10.519 9.160 1.985 0.2570 0.0958 -0.0954 18236TIP3 OH211281 8.393 5.712 0.277 -0.1327 0.1558 0.1863 18236TIP3 H111282 8.416 5.675 0.362 -1.5353 0.3684 0.6824 18236TIP3 H211283 8.297 5.714 0.276 -0.1412 2.1630 -0.5155 18237TIP3 OH211284 1.330 6.400 9.819 0.5046 0.0919 0.0011 18237TIP3 H111285 1.269 6.331 9.843 0.4318 0.1028 -0.1483 18237TIP3 H211286 1.282 6.481 9.831 0.0746 0.0540 -1.2520 18238TIP3 OH211287 6.480 11.497 4.055 0.5728 -0.8308 0.1711 18238TIP3 H111288 6.560 11.485 4.004 0.1040 -1.0526 -0.5219 18238TIP3 H211289 6.439 11.411 4.056 -0.3665 -0.4106 -0.6986 18239TIP3 OH211290 9.786 3.844 11.157 -0.0979 0.1363 -0.9267 18239TIP3 H111291 9.728 3.850 11.233 1.0436 0.9574 -0.0855 18239TIP3 H211292 9.734 3.877 11.084 -0.8915 0.2544 -0.3207 18240TIP3 OH211293 0.171 3.689 0.153 0.8750 0.2643 -0.3911 18240TIP3 H111294 0.179 3.777 0.189 0.9413 1.1258 -2.3694 18240TIP3 H211295 0.094 3.693 0.097 0.0025 -1.3904 0.6270 18241TIP3 OH211296 6.153 6.689 1.896 0.6260 0.1712 0.0402 18241TIP3 H111297 6.207 6.756 1.938 1.1573 -0.1987 -0.0558 18241TIP3 H211298 6.065 6.705 1.930 0.8575 0.5411 0.4733 18242TIP3 OH211299 10.639 4.934 0.730 -0.1351 -0.5866 0.0711 18242TIP3 H111300 10.723 4.917 0.773 0.6383 -0.6121 -1.3449 18242TIP3 H211301 10.653 5.017 0.684 -0.3693 -1.3065 -1.3535 18243TIP3 OH211302 9.312 0.775 10.339 -0.0872 0.4150 0.5373 18243TIP3 H111303 9.303 0.869 10.352 -0.4267 0.8403 -2.2702 18243TIP3 H211304 9.225 0.745 10.313 0.1092 -0.6322 1.0185 18244TIP3 OH211305 6.182 3.653 8.992 -0.5776 0.2871 -0.0178 18244TIP3 H111306 6.206 3.677 9.081 1.6008 0.1590 -0.4893 18244TIP3 H211307 6.244 3.583 8.969 -2.1940 -0.8677 -1.0638 18245TIP3 OH211308 8.223 11.756 10.760 0.0643 0.2259 0.3977 18245TIP3 H111309 8.156 11.711 10.811 -0.4195 -0.2156 -0.6044 18245TIP3 H211310 8.204 11.849 10.771 -0.6699 0.1047 0.1801 18246TIP3 OH211311 10.936 3.279 1.413 0.3718 -0.5034 -0.1094 18246TIP3 H111312 10.952 3.325 1.330 0.5539 0.5061 0.4701 18246TIP3 H211313 11.008 3.216 1.420 0.1292 -0.8820 -0.9083 18247TIP3 OH211314 9.296 4.911 10.709 -0.1012 -0.1660 0.4271 18247TIP3 H111315 9.219 4.860 10.735 0.1232 -0.2874 0.8505 18247TIP3 H211316 9.363 4.845 10.689 0.0831 -0.0446 0.6425 18248TIP3 OH211317 6.913 8.078 11.307 -1.1029 0.4713 -0.4244 18248TIP3 H111318 7.004 8.051 11.292 -0.7965 1.0672 0.2666 18248TIP3 H211319 6.891 8.039 11.392 -0.8898 1.7820 0.2487 18249TIP3 OH211320 10.226 11.623 3.161 0.3034 -0.1850 -0.3607 18249TIP3 H111321 10.144 11.574 3.171 0.0381 0.5328 1.5717 18249TIP3 H211322 10.279 11.570 3.101 -0.7697 -1.7580 0.0108 18250TIP3 OH211323 6.710 5.146 11.080 -0.1829 -0.3563 0.5314 18250TIP3 H111324 6.693 5.233 11.046 -0.6847 -1.1712 -1.4512 18250TIP3 H211325 6.804 5.146 11.099 -0.0939 0.4855 0.1308 18251TIP3 OH211326 10.861 5.475 12.621 -0.0354 -0.1315 -0.3489 18251TIP3 H111327 10.953 5.499 12.633 -0.2283 1.2553 -1.3322 18251TIP3 H211328 10.845 5.408 12.687 1.4170 0.2981 0.4966 18252TIP3 OH211329 4.571 10.753 1.420 -0.1914 -0.0748 -0.4556 18252TIP3 H111330 4.602 10.670 1.384 -0.1945 -0.4390 0.3657 18252TIP3 H211331 4.497 10.777 1.364 0.2997 -0.2219 -1.1812 18253TIP3 OH211332 8.377 11.680 11.649 0.0301 0.1802 0.1067 18253TIP3 H111333 8.387 11.595 11.607 2.0018 0.4804 -0.1025 18253TIP3 H211334 8.358 11.740 11.577 1.7782 0.4157 -0.2033 18254TIP3 OH211335 2.532 11.348 12.163 -0.0298 0.1487 0.7544 18254TIP3 H111336 2.474 11.346 12.238 -0.1860 0.6770 0.6549 18254TIP3 H211337 2.484 11.399 12.097 0.0227 -0.4649 0.2316 18255TIP3 OH211338 5.325 10.286 2.545 0.3469 0.2037 -0.2704 18255TIP3 H111339 5.267 10.297 2.620 0.5677 0.4463 -0.1300 18255TIP3 H211340 5.373 10.205 2.563 1.0964 0.7633 0.3340 18256TIP3 OH211341 6.323 9.436 4.199 -0.0678 0.7767 0.0441 18256TIP3 H111342 6.291 9.437 4.289 1.4853 -1.5635 0.6994 18256TIP3 H211343 6.372 9.518 4.189 0.0115 0.9083 1.4178 18257TIP3 OH211344 0.144 6.550 9.765 -0.2709 0.2727 0.0842 18257TIP3 H111345 0.132 6.529 9.858 -0.9189 0.0337 -0.0539 18257TIP3 H211346 0.229 6.510 9.743 -0.8162 -0.9867 0.1896 18258TIP3 OH211347 9.106 6.064 3.018 0.2314 -0.2001 -0.5337 18258TIP3 H111348 9.171 5.996 3.001 0.0030 -0.4541 -0.3994 18258TIP3 H211349 9.149 6.145 2.992 1.7151 0.0061 2.2043 18259TIP3 OH211350 4.227 9.464 0.006 -0.7390 0.1096 -0.6852 18259TIP3 H111351 4.291 9.401 -0.027 -0.9621 0.1861 -1.2680 18259TIP3 H211352 4.278 9.526 0.058 -0.0101 1.3840 -2.8362 18260TIP3 OH211353 9.832 5.851 9.376 -0.1935 0.0460 -0.6370 18260TIP3 H111354 9.821 5.944 9.359 0.3518 0.0823 -0.7870 18260TIP3 H211355 9.925 5.834 9.361 0.1141 -0.1443 1.2197 18261TIP3 OH211356 7.103 10.707 10.896 0.4122 -0.3199 -0.4740 18261TIP3 H111357 7.141 10.775 10.951 1.7191 -1.4476 0.0768 18261TIP3 H211358 7.177 10.651 10.871 -0.2354 -0.1784 -2.9409 18262TIP3 OH211359 2.070 4.299 13.130 0.6236 -0.1292 0.0912 18262TIP3 H111360 2.147 4.316 13.076 0.2341 0.3887 -0.3165 18262TIP3 H211361 1.999 4.286 13.066 0.4411 -0.9633 0.4456 18263TIP3 OH211362 9.215 5.230 10.337 -0.2512 -0.2747 0.3753 18263TIP3 H111363 9.310 5.239 10.335 -0.2765 0.0659 -1.0583 18263TIP3 H211364 9.199 5.141 10.369 0.7526 -1.9151 -3.1595 18264TIP3 OH211365 1.246 2.736 13.095 -0.1049 0.5229 -0.2190 18264TIP3 H111366 1.246 2.677 13.020 0.6546 -0.9562 0.9095 18264TIP3 H211367 1.335 2.771 13.098 -0.6061 1.9808 -1.0192 18265TIP3 OH211368 2.239 6.012 3.244 -0.2467 -0.3862 -0.3122 18265TIP3 H111369 2.154 6.025 3.202 -0.5016 -0.1094 0.2780 18265TIP3 H211370 2.262 5.921 3.225 -0.5874 -0.4082 -0.6270 18266TIP3 OH211371 6.324 2.129 10.966 0.6472 0.2002 0.1187 18266TIP3 H111372 6.400 2.141 10.909 0.7385 0.6499 0.3321 18266TIP3 H211373 6.290 2.217 10.979 0.6320 0.1043 0.7651 18267TIP3 OH211374 3.484 5.738 10.564 -0.3866 0.2743 0.8437 18267TIP3 H111375 3.419 5.687 10.516 1.6252 1.0622 -3.1539 18267TIP3 H211376 3.459 5.829 10.548 1.6013 0.5991 -0.9049 18268TIP3 OH211377 6.168 0.609 13.083 -0.3799 0.0684 -0.0273 18268TIP3 H111378 6.186 0.523 13.120 -1.2042 0.7397 2.0615 18268TIP3 H211379 6.081 0.631 13.116 -1.4648 0.5199 -2.8849 18269TIP3 OH211380 0.753 5.699 8.664 -0.3297 -0.0463 0.1646 18269TIP3 H111381 0.728 5.621 8.616 1.3738 -0.5949 0.1016 18269TIP3 H211382 0.842 5.718 8.635 -1.0814 2.6461 -0.7370 18270TIP3 OH211383 1.878 8.036 1.281 0.0054 0.2270 -0.2112 18270TIP3 H111384 1.801 8.050 1.337 -1.2906 -0.0725 -1.8252 18270TIP3 H211385 1.851 7.966 1.221 1.3082 0.5662 -1.2446 18271TIP3 OH211386 5.195 4.040 11.260 0.3110 0.3356 -0.3821 18271TIP3 H111387 5.228 4.103 11.195 0.0073 2.3102 1.2454 18271TIP3 H211388 5.263 4.038 11.327 0.5373 -1.5170 -0.6334 18272TIP3 OH211389 2.656 4.524 0.591 -0.2791 -0.2373 -0.2682 18272TIP3 H111390 2.683 4.613 0.613 -0.8854 -0.7922 3.4394 18272TIP3 H211391 2.731 4.486 0.546 1.3488 1.1215 1.1875 18273TIP3 OH211392 1.616 10.301 11.247 -0.4275 0.2132 0.3474 18273TIP3 H111393 1.533 10.268 11.213 -0.3982 -0.6340 1.0912 18273TIP3 H211394 1.631 10.382 11.197 -1.9031 0.6117 0.5076 18274TIP3 OH211395 6.013 4.198 0.394 -0.2115 0.1113 -0.1103 18274TIP3 H111396 6.025 4.179 0.488 2.1810 -3.1323 -0.9025 18274TIP3 H211397 6.002 4.293 0.391 0.2509 0.4322 3.4158 18275TIP3 OH211398 3.386 8.708 2.462 -0.0108 0.3726 0.0979 18275TIP3 H111399 3.373 8.619 2.495 0.3493 -0.5586 -2.0713 18275TIP3 H211400 3.441 8.751 2.528 0.0617 -1.0997 1.0387 18276TIP3 OH211401 10.375 2.549 9.980 0.0282 0.4807 0.6273 18276TIP3 H111402 10.301 2.565 9.921 0.2870 -2.3662 -0.6598 18276TIP3 H211403 10.438 2.617 9.960 -0.3868 0.2842 -1.6084 18277TIP3 OH211404 0.257 4.783 7.820 0.0551 0.1400 0.8242 18277TIP3 H111405 0.232 4.733 7.742 -0.3998 -2.6060 2.5663 18277TIP3 H211406 0.217 4.868 7.809 -1.8275 -0.9034 -0.9584 18278TIP3 OH211407 5.339 1.612 10.860 -0.5947 -0.9584 -0.4833 18278TIP3 H111408 5.342 1.689 10.803 1.1175 0.6208 1.5832 18278TIP3 H211409 5.254 1.618 10.904 0.2108 0.8323 0.9579 18279TIP3 OH211410 3.753 11.538 10.505 -0.8954 0.3864 -0.2037 18279TIP3 H111411 3.701 11.593 10.564 -3.1243 0.9030 -2.4809 18279TIP3 H211412 3.813 11.599 10.462 -0.9639 0.4285 -0.2393 18280TIP3 OH211413 2.896 1.846 1.524 0.4534 0.5862 0.4963 18280TIP3 H111414 2.812 1.803 1.504 0.3267 1.2574 -0.5245 18280TIP3 H211415 2.955 1.815 1.454 1.1312 -0.0495 1.3302 18281TIP3 OH211416 2.575 6.681 8.891 -0.1021 -0.0762 -0.0218 18281TIP3 H111417 2.536 6.701 8.807 -1.8496 0.6795 0.9287 18281TIP3 H211418 2.574 6.585 8.896 -0.8324 -0.0971 -0.4674 18282TIP3 OH211419 5.888 8.667 10.043 0.9678 -0.8457 0.5295 18282TIP3 H111420 5.852 8.578 10.049 0.0968 -0.5383 0.0583 18282TIP3 H211421 5.882 8.701 10.132 0.8632 -1.0897 0.6172 18283TIP3 OH211422 9.910 10.364 12.743 0.7838 0.1316 -0.0790 18283TIP3 H111423 9.852 10.288 12.743 1.9662 -0.8016 0.1591 18283TIP3 H211424 9.891 10.408 12.826 2.0671 -1.5260 1.1741 18284TIP3 OH211425 10.107 4.201 1.483 0.0841 -0.3591 0.2639 18284TIP3 H111426 10.047 4.141 1.439 -0.1323 -0.8058 1.1503 18284TIP3 H211427 10.143 4.254 1.412 -1.4214 -0.0135 -0.2780 18285TIP3 OH211428 2.739 6.476 4.454 0.1327 -0.6763 0.1500 18285TIP3 H111429 2.720 6.407 4.517 0.4340 -1.8124 -0.9688 18285TIP3 H211430 2.722 6.558 4.502 -0.5835 -1.5148 1.3773 18286TIP3 OH211431 7.002 7.280 12.082 0.3804 0.3055 -0.2924 18286TIP3 H111432 7.043 7.354 12.037 -0.7005 0.7267 -0.5974 18286TIP3 H211433 7.013 7.207 12.021 -0.0928 0.6166 -0.7534 18287TIP3 OH211434 6.682 10.718 1.774 -0.3019 0.2478 -0.9369 18287TIP3 H111435 6.593 10.699 1.803 -0.1766 -1.2815 -1.4881 18287TIP3 H211436 6.721 10.632 1.757 1.2829 0.8890 -0.7074 18288TIP3 OH211437 2.192 0.682 13.041 -0.2654 -0.2365 0.4241 18288TIP3 H111438 2.098 0.684 13.021 -0.4290 0.9882 1.2200 18288TIP3 H211439 2.233 0.726 12.967 -0.5445 1.1945 1.0921 18289TIP3 OH211440 7.178 2.291 2.560 -0.1570 -0.0268 0.2376 18289TIP3 H111441 7.231 2.214 2.583 -0.6263 -1.2527 -2.3322 18289TIP3 H211442 7.105 2.254 2.511 -1.0249 2.0086 -0.0636 18290TIP3 OH211443 9.941 9.417 3.220 0.0653 0.1623 0.6086 18290TIP3 H111444 9.954 9.354 3.290 0.7077 1.0749 1.3296 18290TIP3 H211445 10.010 9.483 3.233 0.2249 0.3287 -0.8934 18291TIP3 OH211446 7.722 2.435 10.784 0.1407 0.8520 0.3073 18291TIP3 H111447 7.713 2.529 10.768 -1.9176 0.6330 -0.2301 18291TIP3 H211448 7.785 2.405 10.718 -1.6992 1.3713 -1.8305 18292TIP3 OH211449 0.948 0.796 2.302 -0.3444 0.2297 -0.3100 18292TIP3 H111450 0.887 0.817 2.373 -2.2232 -1.5504 -1.2894 18292TIP3 H211451 0.923 0.855 2.232 -1.6006 -1.0188 -0.9874 18293TIP3 OH211452 5.524 4.477 2.482 0.2458 0.7341 -0.1781 18293TIP3 H111453 5.514 4.383 2.490 -0.0482 0.7049 -0.8053 18293TIP3 H211454 5.615 4.494 2.506 0.5400 0.1864 -0.8755 18294TIP3 OH211455 2.522 5.575 3.880 0.4762 -0.0121 -0.4169 18294TIP3 H111456 2.512 5.498 3.937 -2.7438 -0.3930 -1.2991 18294TIP3 H211457 2.542 5.647 3.939 0.6665 -1.0100 0.7649 18295TIP3 OH211458 8.478 10.124 9.143 0.2954 -0.1796 0.2908 18295TIP3 H111459 8.471 10.212 9.180 -0.7311 -1.2264 2.8392 18295TIP3 H211460 8.526 10.074 9.209 1.4916 -1.4101 -1.4277 18296TIP3 OH211461 5.883 9.191 10.822 0.2413 0.4162 0.1602 18296TIP3 H111462 5.978 9.182 10.816 0.0670 -0.5576 -1.7319 18296TIP3 H211463 5.862 9.259 10.758 -0.6959 -2.5916 -3.0497 18297TIP3 OH211464 6.047 5.539 12.264 0.3164 -0.2800 0.0799 18297TIP3 H111465 6.026 5.626 12.298 0.5651 0.3715 -1.3457 18297TIP3 H211466 6.031 5.480 12.337 0.1145 0.9583 1.0734 18298TIP3 OH211467 1.832 6.408 9.364 0.4361 -0.1926 0.5483 18298TIP3 H111468 1.771 6.396 9.437 2.0476 1.6668 2.3303 18298TIP3 H211469 1.894 6.335 9.373 0.5156 -0.0801 0.9650 18299TIP3 OH211470 10.882 8.577 9.160 -0.0739 0.0997 0.4148 18299TIP3 H111471 10.875 8.497 9.108 0.8659 0.4190 -0.2194 18299TIP3 H211472 10.817 8.566 9.230 -0.2674 -1.0100 0.0734 18300TIP3 OH211473 3.993 0.275 12.577 -0.3862 -0.0036 0.2318 18300TIP3 H111474 4.011 0.369 12.586 0.3313 -0.1312 0.2399 18300TIP3 H211475 4.079 0.234 12.589 -1.1382 -0.8931 3.3600 18301TIP3 OH211476 10.221 10.461 9.542 0.3367 -0.0137 0.1293 18301TIP3 H111477 10.278 10.407 9.597 0.3899 -1.1493 -1.0141 18301TIP3 H211478 10.279 10.531 9.510 -0.0437 1.6000 2.6890 18302TIP3 OH211479 9.843 5.315 10.708 0.1619 -0.4650 0.0964 18302TIP3 H111480 9.748 5.303 10.714 0.1539 -1.4101 -1.4499 18302TIP3 H211481 9.873 5.242 10.654 1.5262 0.8437 -0.9959 18303TIP3 OH211482 3.863 11.494 1.092 -0.0278 -0.1415 -0.2989 18303TIP3 H111483 3.837 11.586 1.092 -0.1990 -0.1623 -1.4998 18303TIP3 H211484 3.786 11.448 1.056 0.3061 -0.6602 -0.3572 18304TIP3 OH211485 8.618 8.103 11.568 0.1225 0.0585 -0.4555 18304TIP3 H111486 8.556 8.155 11.619 1.1777 -0.7560 1.8253 18304TIP3 H211487 8.576 8.018 11.559 0.4708 -0.1912 0.2207 18305TIP3 OH211488 6.312 10.413 8.893 0.3364 -0.8889 0.3538 18305TIP3 H111489 6.283 10.334 8.846 1.0354 0.1804 -2.0381 18305TIP3 H211490 6.399 10.431 8.859 -0.1171 1.3472 0.1874 18306TIP3 OH211491 2.750 6.341 11.200 0.1851 -0.3388 0.3856 18306TIP3 H111492 2.837 6.370 11.227 0.8386 -0.5485 -1.3398 18306TIP3 H211493 2.691 6.374 11.268 1.7203 -1.1708 2.2122 18307TIP3 OH211494 3.721 1.025 10.910 0.0016 -0.4269 0.3124 18307TIP3 H111495 3.749 1.056 10.996 -1.0421 0.0942 0.4830 18307TIP3 H211496 3.690 0.936 10.926 -0.2303 -0.3159 0.4845 18308TIP3 OH211497 11.327 1.568 9.224 0.4693 0.3379 0.0365 18308TIP3 H111498 11.239 1.606 9.222 0.5312 0.7288 2.1107 18308TIP3 H211499 11.312 1.475 9.239 0.3820 0.3944 0.3246 18309TIP3 OH211500 8.405 0.809 11.834 0.1693 -0.0616 0.0692 18309TIP3 H111501 8.378 0.834 11.922 2.0737 -1.1833 1.0430 18309TIP3 H211502 8.467 0.737 11.847 -1.6680 -2.2885 -2.3442 18310TIP3 OH211503 2.876 4.473 11.823 0.0254 0.3499 0.9428 18310TIP3 H111504 2.811 4.423 11.775 -1.0906 1.0620 1.6756 18310TIP3 H211505 2.887 4.554 11.773 1.4609 -0.3746 0.0277 18311TIP3 OH211506 11.499 4.900 9.837 -0.0953 -0.3598 0.0991 18311TIP3 H111507 11.540 4.813 9.830 -0.3715 -0.4252 -0.8632 18311TIP3 H211508 11.411 4.883 9.870 0.9961 -0.1096 3.4694 18312TIP3 OH211509 5.034 11.513 3.174 0.3210 -0.6211 -0.4910 18312TIP3 H111510 5.028 11.484 3.083 -0.6103 2.0951 -1.3932 18312TIP3 H211511 4.943 11.527 3.201 0.5624 -1.6563 1.0168 18313TIP3 OH211512 8.348 3.096 10.888 -0.3355 -0.6868 -0.5059 18313TIP3 H111513 8.275 3.150 10.917 -0.5580 -0.5554 -1.2887 18313TIP3 H211514 8.325 3.070 10.799 0.7355 -0.3425 -0.9043 18314TIP3 OH211515 5.051 1.564 2.677 -0.1864 0.1222 0.3893 18314TIP3 H111516 4.960 1.536 2.668 -0.7906 1.0138 2.9558 18314TIP3 H211517 5.093 1.495 2.728 0.0202 0.7135 1.0331 18315TIP3 OH211518 5.879 3.668 2.301 -0.0430 -0.0382 0.3358 18315TIP3 H111519 5.946 3.638 2.363 0.9598 0.0428 -0.6721 18315TIP3 H211520 5.915 3.647 2.215 -0.6253 1.4283 -0.2930 18316TIP3 OH211521 1.514 11.740 13.184 0.0922 -0.4348 0.5343 18316TIP3 H111522 1.506 11.835 13.177 -0.3812 -0.4502 0.8913 18316TIP3 H211523 1.587 11.719 13.125 -0.9667 -0.0514 -0.9890 18317TIP3 OH211524 7.000 11.647 1.635 -0.0727 -0.2752 -0.2291 18317TIP3 H111525 6.926 11.704 1.653 0.9194 1.3775 -1.1107 18317TIP3 H211526 7.047 11.641 1.718 0.9720 2.0382 -0.5552 18318TIP3 OH211527 7.181 6.687 3.165 -0.1774 -0.1066 0.2771 18318TIP3 H111528 7.191 6.697 3.259 -0.7206 -1.2504 0.4752 18318TIP3 H211529 7.113 6.621 3.154 0.4444 -0.6023 -0.9005 18319TIP3 OH211530 6.704 2.485 12.389 -0.1757 -0.1968 0.3570 18319TIP3 H111531 6.718 2.549 12.320 0.9529 -0.0768 0.6726 18319TIP3 H211532 6.632 2.430 12.358 -0.8435 0.9298 -0.1197 18320TIP3 OH211533 2.344 4.938 10.785 -0.2446 0.0588 0.3056 18320TIP3 H111534 2.275 4.945 10.850 -0.2188 -0.0025 0.3398 18320TIP3 H211535 2.414 4.890 10.829 0.2140 0.9879 0.5904 18321TIP3 OH211536 6.975 0.317 8.970 -0.1786 -0.4951 0.4304 18321TIP3 H111537 7.053 0.306 8.917 0.9222 -1.2941 2.1100 18321TIP3 H211538 6.952 0.410 8.961 1.1635 -0.1769 0.1781 18322TIP3 OH211539 9.260 6.790 10.604 0.5164 0.1984 -0.3600 18322TIP3 H111540 9.176 6.746 10.617 1.2215 -0.7719 1.3304 18322TIP3 H211541 9.242 6.883 10.619 -0.2911 0.0194 -0.1782 18323TIP3 OH211542 6.276 4.349 4.592 0.0017 0.2304 -0.2243 18323TIP3 H111543 6.246 4.436 4.620 -0.5053 -0.8734 3.0895 18323TIP3 H211544 6.350 4.330 4.649 -0.7099 -2.0254 0.0369 18324TIP3 OH211545 8.589 7.088 10.092 0.2373 -0.0632 -1.0574 18324TIP3 H111546 8.580 7.029 10.018 -0.0402 -1.2459 -0.1022 18324TIP3 H211547 8.564 7.036 10.168 0.3798 1.1623 -0.1394 18325TIP3 OH211548 7.959 2.947 1.862 -0.4741 0.2608 0.7843 18325TIP3 H111549 7.999 3.025 1.901 -0.2382 0.3650 0.3396 18325TIP3 H211550 7.874 2.941 1.905 -1.0660 1.5491 -0.1195 18326TIP3 OH211551 5.470 2.320 0.630 -0.0939 0.0099 0.0409 18326TIP3 H111552 5.461 2.356 0.718 1.5690 0.0221 0.2207 18326TIP3 H211553 5.478 2.226 0.643 -1.8024 -0.2237 -0.2654 18327TIP3 OH211554 3.752 6.523 3.415 -0.4294 -0.1868 0.1552 18327TIP3 H111555 3.688 6.595 3.418 -0.6105 -0.3856 1.9264 18327TIP3 H211556 3.715 6.461 3.353 0.7809 2.1384 -3.1878 18328TIP3 OH211557 9.337 9.899 3.272 -0.1825 0.0407 0.1290 18328TIP3 H111558 9.386 9.950 3.208 -1.2559 2.2465 0.9787 18328TIP3 H211559 9.370 9.809 3.261 0.3322 0.4920 -2.8274 18329TIP3 OH211560 2.934 7.288 1.422 -0.3524 0.0940 -0.3250 18329TIP3 H111561 3.018 7.287 1.467 1.0633 1.0195 -2.7623 18329TIP3 H211562 2.885 7.215 1.460 1.7567 -0.8315 0.7660 18330TIP3 OH211563 8.437 4.023 8.613 -0.0240 -0.3181 0.2884 18330TIP3 H111564 8.488 4.103 8.628 -3.5029 1.9435 1.0787 18330TIP3 H211565 8.376 4.046 8.544 -1.2913 -2.2611 0.6718 18331TIP3 OH211566 1.325 5.719 10.589 0.6782 -1.3017 -0.5615 18331TIP3 H111567 1.325 5.747 10.498 0.2067 0.4473 -0.0803 18331TIP3 H211568 1.390 5.776 10.631 -1.4301 0.2524 0.7863 18332TIP3 OH211569 7.830 5.853 0.425 0.3840 0.2193 0.6491 18332TIP3 H111570 7.897 5.791 0.453 0.4151 -0.2945 -0.4997 18332TIP3 H211571 7.873 5.908 0.361 -0.6073 -1.0184 -1.1707 18333TIP3 OH211572 7.444 6.837 0.993 -0.0975 -0.2301 0.4402 18333TIP3 H111573 7.480 6.899 0.929 -1.1578 -2.1473 -2.1980 18333TIP3 H211574 7.515 6.774 1.007 0.4155 0.6174 1.8705 18334TIP3 OH211575 2.284 8.179 3.275 -0.3275 0.2786 -0.5023 18334TIP3 H111576 2.309 8.198 3.185 -2.0906 -0.4435 -1.1903 18334TIP3 H211577 2.294 8.084 3.284 0.1440 0.3848 0.1651 18335TIP3 OH211578 4.399 9.495 0.869 -0.2666 0.6216 -0.4976 18335TIP3 H111579 4.391 9.568 0.808 -1.7588 -1.9870 -3.7743 18335TIP3 H211580 4.399 9.417 0.814 -0.0810 -1.9802 2.8130 18336TIP3 OH211581 2.978 5.530 0.243 0.1338 -0.2509 0.4356 18336TIP3 H111582 2.927 5.457 0.209 0.5298 0.5687 -2.1575 18336TIP3 H211583 3.033 5.492 0.311 -0.6390 -2.0663 0.0929 18337TIP3 OH211584 7.802 6.477 9.028 0.0851 0.0554 0.2559 18337TIP3 H111585 7.819 6.539 9.100 1.1828 -1.2635 1.1964 18337TIP3 H211586 7.853 6.400 9.051 0.7893 -0.2765 -2.1840 18338TIP3 OH211587 4.267 1.966 8.047 0.2383 -0.0692 -0.2206 18338TIP3 H111588 4.228 2.053 8.055 0.3074 0.1440 -1.8975 18338TIP3 H211589 4.311 1.967 7.962 1.9862 -1.0646 0.6113 18339TIP3 OH211590 8.760 4.098 2.002 -0.5674 -0.9185 -0.5834 18339TIP3 H111591 8.692 4.137 2.057 0.7090 -0.3156 0.6261 18339TIP3 H211592 8.744 4.135 1.915 -0.8821 0.3776 0.0047 18340TIP3 OH211593 4.425 3.056 9.390 -0.0445 -0.4899 0.4668 18340TIP3 H111594 4.391 3.144 9.376 0.2078 -0.8017 -3.0841 18340TIP3 H211595 4.510 3.070 9.432 -0.3934 0.9047 0.7654 18341TIP3 OH211596 9.561 11.479 10.350 0.8352 0.8643 -0.8478 18341TIP3 H111597 9.627 11.413 10.330 -1.2858 -1.7875 0.1625 18341TIP3 H211598 9.592 11.522 10.429 0.6996 -1.4973 0.5937 18342TIP3 OH211599 10.980 1.737 12.330 -0.5802 -0.3181 -0.8145 18342TIP3 H111600 10.974 1.823 12.287 1.2119 1.1129 1.5647 18342TIP3 H211601 10.944 1.752 12.417 2.6776 -1.0063 0.7996 18343TIP3 OH211602 11.055 8.640 11.810 -0.2334 -0.3604 0.2166 18343TIP3 H111603 11.141 8.639 11.766 0.2270 0.5437 1.0662 18343TIP3 H211604 11.068 8.590 11.890 -0.1203 0.8510 0.9878 18344TIP3 OH211605 1.835 2.237 3.940 -0.7546 -0.3827 -0.1880 18344TIP3 H111606 1.787 2.269 4.016 -1.5527 -1.1885 -0.3318 18344TIP3 H211607 1.924 2.222 3.972 -1.0631 -0.6305 0.5693 18345TIP3 OH211608 0.096 5.710 3.523 0.1521 0.2536 -0.7360 18345TIP3 H111609 0.050 5.706 3.606 -0.0587 -0.7538 -0.8940 18345TIP3 H211610 0.029 5.691 3.457 0.0213 2.3358 -1.2666 18346TIP3 OH211611 0.998 9.790 0.598 0.8708 -0.3948 0.8453 18346TIP3 H111612 0.965 9.878 0.618 -0.4505 -0.7391 0.2869 18346TIP3 H211613 0.952 9.733 0.660 0.4374 -0.8831 0.0898 18347TIP3 OH211614 0.797 3.535 9.671 0.3097 -0.1749 0.1337 18347TIP3 H111615 0.802 3.594 9.746 0.9091 0.0789 -0.0948 18347TIP3 H211616 0.758 3.588 9.602 -0.1910 -0.3916 0.2503 18348TIP3 OH211617 6.243 8.240 12.386 0.2999 -0.3227 0.0094 18348TIP3 H111618 6.273 8.330 12.400 2.0267 -1.0267 1.2025 18348TIP3 H211619 6.177 8.226 12.455 -0.1837 0.0941 -0.3580 18349TIP3 OH211620 9.416 0.218 4.199 -0.6886 -0.0398 0.3401 18349TIP3 H111621 9.417 0.216 4.104 -1.8168 -0.6675 0.3210 18349TIP3 H211622 9.443 0.307 4.222 2.6241 -0.6985 -0.4542 18350TIP3 OH211623 7.854 4.654 11.604 -0.0942 0.1827 -0.1469 18350TIP3 H111624 7.890 4.583 11.551 1.1953 0.5982 0.1275 18350TIP3 H211625 7.782 4.689 11.552 0.9484 0.3901 -1.4954 18351TIP3 OH211626 3.233 8.001 2.930 -0.4855 0.6414 -0.2479 18351TIP3 H111627 3.286 8.002 3.010 -1.0991 2.8308 0.2047 18351TIP3 H211628 3.297 7.993 2.860 0.0640 -1.3520 0.3998 18352TIP3 OH211629 2.220 7.343 10.336 -0.1586 -0.0955 -0.2281 18352TIP3 H111630 2.214 7.293 10.254 0.5095 -0.0238 -0.3245 18352TIP3 H211631 2.295 7.401 10.323 0.0848 -0.2373 0.5208 18353TIP3 OH211632 7.379 3.390 0.572 -0.2061 -0.4950 -0.0239 18353TIP3 H111633 7.317 3.332 0.528 -2.1915 -0.3296 2.3080 18353TIP3 H211634 7.352 3.478 0.546 -0.5795 -0.4461 0.5126 18354TIP3 OH211635 10.273 10.925 9.355 -0.7362 0.2336 0.0093 18354TIP3 H111636 10.191 10.904 9.309 -0.7012 0.2159 -0.0448 18354TIP3 H211637 10.266 11.018 9.375 -1.6129 -0.1587 1.6972 18355TIP3 OH211638 1.744 8.177 3.295 0.2370 -0.0367 -0.4191 18355TIP3 H111639 1.837 8.194 3.308 0.0419 0.2929 0.6218 18355TIP3 H211640 1.714 8.143 3.379 -0.2485 -1.7446 -1.2316 18356TIP3 OH211641 0.392 7.243 2.412 -0.6109 -0.4378 -0.0032 18356TIP3 H111642 0.433 7.290 2.339 -0.4839 -2.0141 -0.9914 18356TIP3 H211643 0.385 7.152 2.381 -0.2565 -1.2179 2.0708 18357TIP3 OH211644 2.499 0.602 8.526 -0.4170 -0.2756 -0.2402 18357TIP3 H111645 2.422 0.655 8.506 -0.5793 -0.7486 -0.8746 18357TIP3 H211646 2.466 0.513 8.534 -0.1625 -0.2926 0.9126 18358TIP3 OH211647 1.352 11.477 2.662 -0.3035 0.4115 0.0234 18358TIP3 H111648 1.285 11.410 2.674 1.1899 -1.3373 -1.0305 18358TIP3 H211649 1.322 11.529 2.587 -2.2135 1.9760 1.7507 18359TIP3 OH211650 8.778 6.764 0.839 -0.0366 0.0792 -0.1789 18359TIP3 H111651 8.690 6.750 0.804 0.7355 -0.9124 -1.8701 18359TIP3 H211652 8.821 6.821 0.775 1.3277 -1.5468 -0.7860 18360TIP3 OH211653 0.887 8.223 1.813 -0.0323 0.1147 0.5215 18360TIP3 H111654 0.931 8.210 1.897 0.5516 -1.4827 0.0142 18360TIP3 H211655 0.883 8.318 1.803 -0.5368 0.3552 2.5421 18361TIP3 OH211656 11.752 10.098 4.451 -0.0006 -0.1053 0.5725 18361TIP3 H111657 11.737 10.127 4.540 1.2343 3.1274 -0.1304 18361TIP3 H211658 11.836 10.137 4.426 -0.2252 -0.9956 -1.9646 18362TIP3 OH211659 3.409 6.123 1.640 0.9693 -0.0030 0.2183 18362TIP3 H111660 3.416 6.049 1.700 0.1439 -0.4569 -0.2177 18362TIP3 H211661 3.431 6.087 1.555 -0.0012 0.0917 -0.0913 18363TIP3 OH211662 7.269 10.635 2.557 0.6741 -0.0344 0.0432 18363TIP3 H111663 7.326 10.607 2.629 1.5552 0.8081 -0.2939 18363TIP3 H211664 7.209 10.698 2.597 0.7035 -0.0944 0.1824 18364TIP3 OH211665 7.200 7.550 4.190 -0.1219 0.2408 0.1531 18364TIP3 H111666 7.217 7.578 4.100 -0.8936 -2.1431 -0.7896 18364TIP3 H211667 7.251 7.470 4.201 -0.8805 -0.0906 1.4873 18365TIP3 OH211668 2.968 6.288 4.990 -0.2372 -0.0250 -0.1479 18365TIP3 H111669 2.890 6.239 5.016 0.2163 0.4168 2.3366 18365TIP3 H211670 2.936 6.354 4.929 -1.7461 -0.0999 0.5150 18366TIP3 OH211671 10.269 7.234 10.584 0.4677 -0.4199 -0.7503 18366TIP3 H111672 10.347 7.179 10.575 0.0404 -1.0221 -0.8760 18366TIP3 H211673 10.265 7.256 10.677 3.3274 3.4576 -1.3415 18367TIP3 OH211674 1.764 4.805 4.263 0.2532 0.4191 -0.3477 18367TIP3 H111675 1.767 4.842 4.351 2.4532 1.1353 -0.6533 18367TIP3 H211676 1.819 4.727 4.268 0.0904 0.2558 -1.0005 18368TIP3 OH211677 8.380 10.696 4.180 -0.0331 -0.1972 -0.2685 18368TIP3 H111678 8.386 10.720 4.087 0.0303 1.3506 0.1054 18368TIP3 H211679 8.360 10.778 4.224 -0.2053 -0.9445 1.0843 18369TIP3 OH211680 3.574 4.890 3.859 0.5205 -0.1095 0.5902 18369TIP3 H111681 3.595 4.976 3.896 -0.0159 0.5332 -0.5515 18369TIP3 H211682 3.521 4.910 3.782 -0.7777 -1.5226 1.0697 18370TIP3 OH211683 6.033 8.114 2.477 0.4716 -0.3343 -0.2060 18370TIP3 H111684 6.072 8.121 2.564 1.2417 -1.9479 -0.3829 18370TIP3 H211685 5.947 8.155 2.486 1.7462 2.4237 0.4555 18371TIP3 OH211686 7.770 5.907 2.413 -0.2817 0.2042 -0.4884 18371TIP3 H111687 7.744 5.916 2.504 -0.8972 0.1069 -0.6459 18371TIP3 H211688 7.863 5.885 2.416 0.0370 1.5164 0.0661 18372TIP3 OH211689 5.909 1.606 12.413 -0.0547 -0.3871 0.1832 18372TIP3 H111690 6.001 1.604 12.387 0.7144 -1.0509 2.6536 18372TIP3 H211691 5.886 1.699 12.411 0.4625 -0.2573 -0.9990 18373TIP3 OH211692 5.835 3.938 13.096 0.1406 -0.0606 0.4931 18373TIP3 H111693 5.832 4.034 13.088 0.0780 0.0883 2.0308 18373TIP3 H211694 5.926 3.915 13.080 -0.3293 -0.1220 -2.9846 18374TIP3 OH211695 4.585 7.220 10.934 0.0105 0.1814 -0.2989 18374TIP3 H111696 4.610 7.200 11.025 1.4123 -0.0872 -0.7109 18374TIP3 H211697 4.645 7.167 10.881 2.0797 3.3952 -1.4406 18375TIP3 OH211698 1.781 8.371 12.097 0.0550 -0.5227 0.5407 18375TIP3 H111699 1.713 8.342 12.036 0.5654 3.1921 -2.1398 18375TIP3 H211700 1.863 8.361 12.049 0.5123 2.1753 0.5850 18376TIP3 OH211701 11.685 4.585 13.096 0.1990 -0.0878 -0.1718 18376TIP3 H111702 11.598 4.589 13.136 -0.3169 0.6554 -1.3125 18376TIP3 H211703 11.735 4.654 13.138 0.1875 -0.3959 0.3560 18377TIP3 OH211704 7.680 6.919 8.441 0.2515 0.3169 -0.1861 18377TIP3 H111705 7.631 7.001 8.444 1.2859 0.9403 0.2478 18377TIP3 H211706 7.615 6.853 8.419 -0.6960 1.1804 -0.0464 18378TIP3 OH211707 11.248 5.339 12.387 -0.4866 -0.3830 0.5630 18378TIP3 H111708 11.179 5.341 12.320 -1.4165 -0.5492 1.4898 18378TIP3 H211709 11.204 5.365 12.468 0.2089 -1.8317 1.4547 18379TIP3 OH211710 10.460 3.462 2.287 -0.2307 -0.5149 -0.3856 18379TIP3 H111711 10.550 3.439 2.309 0.9078 2.7822 -0.9584 18379TIP3 H211712 10.462 3.482 2.194 -2.0763 -2.2733 -0.8671 18380TIP3 OH211713 5.763 8.016 1.799 0.5230 0.0656 0.3990 18380TIP3 H111714 5.849 8.055 1.784 0.0083 0.6742 -1.1638 18380TIP3 H211715 5.774 7.923 1.776 0.3323 0.5177 -1.6946 18381TIP3 OH211716 3.926 9.050 12.676 0.3042 0.6038 -0.6102 18381TIP3 H111717 3.961 9.136 12.654 -0.4344 1.2518 0.5877 18381TIP3 H211718 4.003 8.998 12.699 0.7422 1.0168 -1.1275 18382TIP3 OH211719 2.954 2.270 0.975 0.1381 -0.2729 -0.4726 18382TIP3 H111720 2.977 2.196 1.031 0.6082 0.2183 0.0020 18382TIP3 H211721 2.941 2.232 0.888 0.7415 -0.8549 -0.3138 18383TIP3 OH211722 9.279 11.645 13.043 0.2923 0.2190 -0.2618 18383TIP3 H111723 9.203 11.639 12.985 0.9667 -1.4181 -1.0491 18383TIP3 H211724 9.352 11.613 12.990 1.1944 0.0045 1.0542 18384TIP3 OH211725 2.635 6.294 10.258 0.5372 -0.0424 -0.3386 18384TIP3 H111726 2.705 6.272 10.197 0.4727 -0.0811 -0.3991 18384TIP3 H211727 2.580 6.355 10.210 -1.2641 -2.4087 -1.4897 18385TIP3 OH211728 1.068 2.662 1.653 -0.0467 -0.2324 -0.3507 18385TIP3 H111729 1.149 2.700 1.619 0.9784 -0.8747 1.2808 18385TIP3 H211730 1.046 2.593 1.589 2.6781 -2.4553 0.8811 18386TIP3 OH211731 11.429 11.712 4.252 -0.5326 0.2541 -0.1180 18386TIP3 H111732 11.425 11.796 4.298 -0.8764 -0.6781 1.6779 18386TIP3 H211733 11.517 11.709 4.214 -0.2028 1.0552 0.5558 18387TIP3 OH211734 0.031 6.750 12.832 -0.2356 -0.6846 0.3635 18387TIP3 H111735 0.049 6.704 12.914 -1.3459 1.1329 1.7087 18387TIP3 H211736 -0.020 6.688 12.780 -0.2830 -1.5608 1.4204 18388TIP3 OH211737 10.327 4.577 2.074 0.1108 -0.3806 -0.5632 18388TIP3 H111738 10.355 4.665 2.051 -0.9236 -0.2110 -1.2407 18388TIP3 H211739 10.372 4.558 2.156 1.1824 0.3463 -0.9675 18389TIP3 OH211740 9.189 3.019 10.952 -0.0035 -0.0434 0.1656 18389TIP3 H111741 9.095 3.018 10.935 -0.2302 -0.3027 1.3607 18389TIP3 H211742 9.223 2.941 10.909 -0.4483 -0.3118 0.3023 18390TIP3 OH211743 2.503 6.182 4.045 0.6274 0.0412 -0.0785 18390TIP3 H111744 2.414 6.149 4.036 0.3276 0.8759 -0.2043 18390TIP3 H211745 2.557 6.114 4.004 0.0806 -0.5856 0.2176 18391TIP3 OH211746 9.826 3.964 2.569 0.2452 -0.2348 -0.2357 18391TIP3 H111747 9.786 4.044 2.604 -1.0963 -0.8280 -0.3310 18391TIP3 H211748 9.854 3.916 2.647 3.1847 1.2874 -0.2093 18392TIP3 OH211749 10.409 2.399 1.025 0.1359 -0.1767 0.2109 18392TIP3 H111750 10.342 2.403 1.093 0.4461 -0.6676 0.5514 18392TIP3 H211751 10.479 2.346 1.063 -0.1291 -1.3363 -0.8540 18393TIP3 OH211752 7.942 3.709 11.817 -0.0346 0.0213 -0.2669 18393TIP3 H111753 7.921 3.801 11.833 -1.2475 -0.4834 1.2189 18393TIP3 H211754 7.868 3.677 11.765 0.2341 -0.1879 -0.5178 18394TIP3 OH211755 8.393 9.493 12.007 0.2488 -0.3485 0.4803 18394TIP3 H111756 8.328 9.425 12.027 1.2188 -1.9053 -1.2733 18394TIP3 H211757 8.450 9.452 11.941 0.2757 2.5217 -1.4250 18395TIP3 OH211758 0.297 3.540 2.496 -0.1241 0.3857 -0.4928 18395TIP3 H111759 0.370 3.574 2.547 -0.5732 -1.8245 1.7848 18395TIP3 H211760 0.335 3.519 2.411 1.4149 1.0649 -0.0077 18396TIP3 OH211761 11.391 9.277 4.074 0.0689 0.2883 -0.0686 18396TIP3 H111762 11.447 9.324 4.137 0.6263 1.1600 -1.1751 18396TIP3 H211763 11.322 9.238 4.128 -0.0614 1.8795 0.9907 18397TIP3 OH211764 2.259 5.059 13.077 0.6766 0.1207 -0.1267 18397TIP3 H111765 2.173 5.049 13.037 0.1932 0.6324 0.7455 18397TIP3 H211766 2.288 4.969 13.095 1.4152 -0.1872 -2.6130 18398TIP3 OH211767 10.254 4.328 0.854 0.1104 -0.7200 -0.8768 18398TIP3 H111768 10.274 4.373 0.772 -0.4599 -1.3371 -1.3732 18398TIP3 H211769 10.158 4.332 0.860 0.1960 0.5192 0.4706 18399TIP3 OH211770 9.900 7.030 11.751 0.2903 -0.5950 -0.0518 18399TIP3 H111771 9.953 6.975 11.809 -0.6071 -0.5519 0.8470 18399TIP3 H211772 9.918 7.120 11.780 -1.1360 -0.6265 1.0957 18400TIP3 OH211773 3.587 0.990 12.496 -0.4439 -0.1048 -0.7250 18400TIP3 H111774 3.515 0.935 12.466 0.7582 -1.1999 -1.7171 18400TIP3 H211775 3.576 0.994 12.591 -1.5285 -0.6368 -0.8100 18401TIP3 OH211776 10.839 10.185 8.493 0.3011 -0.4944 -0.7823 18401TIP3 H111777 10.929 10.159 8.473 -0.0941 -0.1853 -3.3132 18401TIP3 H211778 10.836 10.278 8.473 0.1146 0.1981 2.1431 18402TIP3 OH211779 4.237 9.697 3.241 -0.2128 -0.3046 0.3797 18402TIP3 H111780 4.305 9.694 3.174 -0.8016 -1.8210 -0.2002 18402TIP3 H211781 4.267 9.763 3.304 0.3309 1.2086 -1.3825 18403TIP3 OH211782 1.099 4.523 4.082 -0.1375 0.3304 -0.3405 18403TIP3 H111783 1.155 4.494 4.009 1.2270 -0.2718 0.9034 18403TIP3 H211784 1.028 4.571 4.039 -0.4221 -1.5942 -2.2271 18404TIP3 OH211785 0.169 0.065 3.138 0.3361 -0.5418 -0.5540 18404TIP3 H111786 0.139 0.144 3.093 0.5147 -1.0593 -1.6039 18404TIP3 H211787 0.181 0.000 3.069 -0.8434 -1.8470 0.3929 18405TIP3 OH211788 6.724 8.795 0.735 -0.0427 0.4612 -0.5150 18405TIP3 H111789 6.668 8.840 0.671 -4.0886 -3.3444 -0.1092 18405TIP3 H211790 6.726 8.704 0.706 0.8427 -0.7702 2.9146 18406TIP3 OH211791 2.760 2.090 0.569 -0.3245 0.4557 0.1109 18406TIP3 H111792 2.679 2.041 0.564 0.7387 -1.4247 0.4314 18406TIP3 H211793 2.809 2.064 0.491 0.0213 1.5156 -0.0453 18407TIP3 OH211794 11.096 0.454 3.085 -0.2297 -0.3571 -0.2557 18407TIP3 H111795 11.187 0.469 3.110 0.4172 -0.6901 -2.2276 18407TIP3 H211796 11.049 0.448 3.168 1.8329 -2.0231 0.8867 18408TIP3 OH211797 5.971 2.046 3.747 -0.2999 0.0043 -0.1002 18408TIP3 H111798 6.036 2.044 3.677 1.4554 -1.5679 1.4311 18408TIP3 H211799 5.889 2.022 3.705 0.7798 -1.3939 -1.5583 18409TIP3 OH211800 2.281 3.074 0.016 -0.8550 -0.1014 -0.0040 18409TIP3 H111801 2.344 3.003 0.026 0.6287 1.4276 2.6364 18409TIP3 H211802 2.216 3.059 0.085 -1.4367 0.2524 -0.4625 18410TIP3 OH211803 8.574 2.309 0.821 -0.1416 0.2295 -0.1895 18410TIP3 H111804 8.554 2.336 0.731 -0.7791 0.6279 0.0623 18410TIP3 H211805 8.545 2.218 0.826 1.6037 -0.4004 -0.9152 18411TIP3 OH211806 9.251 10.641 10.668 0.5876 0.0677 0.3303 18411TIP3 H111807 9.242 10.736 10.676 -0.1734 0.0488 -0.1345 18411TIP3 H211808 9.308 10.629 10.592 -1.4157 0.1653 -1.2918 18412TIP3 OH211809 2.368 5.081 11.464 0.1475 -0.1781 0.2617 18412TIP3 H111810 2.459 5.052 11.471 0.4673 0.7803 0.1911 18412TIP3 H211811 2.366 5.133 11.383 0.2659 2.3403 1.7953 18413TIP3 OH211812 2.757 8.022 12.383 0.1576 -0.1843 -0.3114 18413TIP3 H111813 2.677 8.001 12.431 0.6088 2.0408 1.5778 18413TIP3 H211814 2.744 7.983 12.296 -1.4651 -2.8240 0.9850 18414TIP3 OH211815 2.927 1.865 12.339 -0.4521 0.0782 -0.2361 18414TIP3 H111816 2.938 1.871 12.244 -0.2623 -0.2822 -0.2381 18414TIP3 H211817 3.008 1.901 12.374 -0.3677 -0.1274 -0.2175 18415TIP3 OH211818 7.712 5.781 10.600 0.4585 -0.1744 -0.1624 18415TIP3 H111819 7.701 5.875 10.585 0.3981 0.3820 2.8497 18415TIP3 H211820 7.623 5.748 10.614 0.3650 -0.9651 -2.1865 18416TIP3 OH211821 7.763 5.596 3.487 0.0932 0.5182 0.5899 18416TIP3 H111822 7.801 5.632 3.567 1.4650 -2.3112 1.3334 18416TIP3 H211823 7.832 5.605 3.421 -1.1128 3.0676 -0.5017 18417TIP3 OH211824 3.258 4.351 10.583 0.0123 0.2436 -0.2687 18417TIP3 H111825 3.303 4.351 10.668 -0.3371 0.6317 -0.0773 18417TIP3 H211826 3.213 4.435 10.581 1.9668 1.3272 -1.8846 18418TIP3 OH211827 7.763 3.407 3.080 0.2367 0.5289 0.1276 18418TIP3 H111828 7.770 3.406 2.985 0.4952 -0.0329 0.1483 18418TIP3 H211829 7.669 3.404 3.098 0.1753 0.9747 -0.1098 18419TIP3 OH211830 7.801 1.670 9.602 0.2123 0.0255 0.0646 18419TIP3 H111831 7.858 1.663 9.679 -0.0415 0.2099 0.2743 18419TIP3 H211832 7.850 1.725 9.541 -0.2167 1.1637 0.7025 18420TIP3 OH211833 2.090 8.918 10.194 -1.0370 0.1924 0.1848 18420TIP3 H111834 2.133 9.002 10.181 -1.0418 0.3799 1.2609 18420TIP3 H211835 2.159 8.853 10.175 -1.2457 0.3969 -1.3874 18421TIP3 OH211836 10.664 5.150 2.332 -0.4336 -0.6823 -0.1236 18421TIP3 H111837 10.748 5.162 2.377 -0.8997 0.3061 0.5068 18421TIP3 H211838 10.665 5.217 2.263 -0.6478 -0.7688 -0.2103 18422TIP3 OH211839 6.216 11.221 12.558 -0.5652 -0.5291 -0.0079 18422TIP3 H111840 6.190 11.228 12.650 -0.0478 -0.4912 0.1428 18422TIP3 H211841 6.308 11.249 12.558 -0.3840 -1.1063 -0.4395 18423TIP3 OH211842 5.549 7.782 2.426 -0.1472 0.6442 -0.2405 18423TIP3 H111843 5.510 7.751 2.507 -2.2245 -1.6680 -1.9723 18423TIP3 H211844 5.639 7.750 2.429 -0.9797 -1.8624 0.0052 18424TIP3 OH211845 0.160 7.732 11.967 -0.3461 0.1555 0.0736 18424TIP3 H111846 0.193 7.820 11.987 0.0997 0.3180 -1.2460 18424TIP3 H211847 0.220 7.673 12.014 -2.5685 0.5128 3.7246 18425TIP3 OH211848 10.792 3.178 1.074 -0.3092 -0.0059 -0.4452 18425TIP3 H111849 10.843 3.189 0.993 0.4927 -0.5002 -0.0236 18425TIP3 H211850 10.793 3.264 1.115 1.3878 -0.3020 0.2284 18426TIP3 OH211851 0.004 4.329 13.059 0.0938 0.4418 0.1086 18426TIP3 H111852 -0.052 4.406 13.073 0.2626 0.2791 1.8876 18426TIP3 H211853 0.053 4.350 12.980 -2.3278 0.6578 -1.4436 18427TIP3 OH211854 4.856 0.066 1.434 0.2058 0.0107 -0.6291 18427TIP3 H111855 4.849 0.153 1.394 -1.2836 -0.5464 -1.6447 18427TIP3 H211856 4.780 0.061 1.492 1.2515 0.0335 0.7850 18428TIP3 OH211857 11.034 0.102 9.746 0.2246 -0.1377 0.6575 18428TIP3 H111858 11.108 0.152 9.778 -0.2095 0.1997 1.1593 18428TIP3 H211859 11.068 0.051 9.673 1.7864 -2.5691 2.9204 18429TIP3 OH211860 10.919 3.201 1.818 -0.4185 0.2513 0.8067 18429TIP3 H111861 10.827 3.205 1.795 -0.1796 0.2708 -0.1873 18429TIP3 H211862 10.935 3.280 1.871 -0.5080 1.3791 -0.7887 18430TIP3 OH211863 8.782 1.126 1.988 0.3090 0.1822 0.2002 18430TIP3 H111864 8.877 1.120 1.991 0.3107 0.3637 0.6721 18430TIP3 H211865 8.757 1.151 2.077 -0.3696 -2.2337 0.7663 18431TIP3 OH211866 10.028 1.074 3.202 -0.2256 -0.1740 0.0893 18431TIP3 H111867 9.998 1.144 3.145 1.0477 -0.2209 -0.6736 18431TIP3 H211868 10.075 1.119 3.273 1.2125 -0.2414 -0.7761 18432TIP3 OH211869 3.157 6.184 8.771 0.1400 -0.0718 0.1636 18432TIP3 H111870 3.118 6.110 8.816 -0.4323 0.7886 1.1189 18432TIP3 H211871 3.228 6.146 8.719 -0.8224 -1.4164 -0.2071 18433TIP3 OH211872 9.245 1.163 1.048 0.0929 0.0251 -0.5770 18433TIP3 H111873 9.172 1.110 1.017 -0.1580 0.1364 -0.1870 18433TIP3 H211874 9.253 1.142 1.141 0.9954 -0.4939 -0.7585 18434TIP3 OH211875 8.834 2.287 2.382 -0.0042 0.0575 0.2125 18434TIP3 H111876 8.900 2.292 2.313 1.2340 -0.7370 1.2923 18434TIP3 H211877 8.801 2.197 2.378 0.6582 -0.2387 1.1601 18435TIP3 OH211878 0.829 1.882 12.910 0.3773 0.0138 -0.2261 18435TIP3 H111879 0.900 1.932 12.950 0.6692 0.5360 -1.3582 18435TIP3 H211880 0.831 1.907 12.818 -1.7625 0.5986 -0.1573 18436TIP3 OH211881 0.619 6.889 0.683 0.1239 -0.4578 0.1977 18436TIP3 H111882 0.585 6.822 0.623 0.1688 0.1513 -0.5171 18436TIP3 H211883 0.699 6.851 0.718 1.0649 -0.1299 -1.4949 18437TIP3 OH211884 6.941 7.525 11.881 -0.3628 -0.0655 -0.0719 18437TIP3 H111885 6.966 7.601 11.933 -0.6916 0.5530 -0.7954 18437TIP3 H211886 7.014 7.512 11.821 -0.7893 0.3888 -0.7062 18438TIP3 OH211887 6.836 5.639 12.037 0.7903 -0.2896 -0.1651 18438TIP3 H111888 6.832 5.549 12.007 2.6597 -0.6490 0.5179 18438TIP3 H211889 6.880 5.687 11.966 0.7674 -0.1370 -0.0778 18439TIP3 OH211890 0.767 10.888 4.481 0.7390 0.2232 -0.0714 18439TIP3 H111891 0.805 10.800 4.474 0.6948 0.0752 1.3156 18439TIP3 H211892 0.760 10.918 4.390 0.5068 -1.3078 -0.5876 18440TIP3 OH211893 7.459 1.355 10.947 0.1069 0.1118 0.6198 18440TIP3 H111894 7.466 1.448 10.967 1.6555 0.3083 -0.6320 18440TIP3 H211895 7.395 1.322 11.010 -1.6499 2.2913 0.1317 18441TIP3 OH211896 3.608 5.781 9.832 0.4822 0.5306 0.3217 18441TIP3 H111897 3.616 5.825 9.917 4.2795 -0.7614 0.8005 18441TIP3 H211898 3.582 5.691 9.854 1.9200 0.0696 0.1931 18442TIP3 OH211899 5.238 1.916 12.579 -0.4507 0.9325 -0.3233 18442TIP3 H111900 5.201 2.004 12.586 -0.6244 0.9307 -1.1081 18442TIP3 H211901 5.320 1.928 12.532 -0.7621 0.6146 -0.9691 18443TIP3 OH211902 1.748 7.158 9.492 -0.0961 0.2814 -0.4262 18443TIP3 H111903 1.678 7.166 9.556 0.1873 0.8956 -0.1811 18443TIP3 H211904 1.827 7.146 9.544 0.0013 -0.2960 -0.6956 18444TIP3 OH211905 0.280 3.746 3.081 0.1499 0.4958 -0.2461 18444TIP3 H111906 0.232 3.797 3.017 -1.5754 -2.6537 -1.6631 18444TIP3 H211907 0.341 3.694 3.029 0.4903 -0.3100 0.9267 18445TIP3 OH211908 3.749 6.673 0.183 0.4276 0.8070 0.0039 18445TIP3 H111909 3.702 6.733 0.241 0.6385 -0.4591 1.5661 18445TIP3 H211910 3.742 6.588 0.226 -2.2053 -0.9625 -3.4677 18446TIP3 OH211911 6.217 5.737 3.694 0.4664 -0.1617 0.4470 18446TIP3 H111912 6.203 5.809 3.633 2.6016 -0.0991 -0.0287 18446TIP3 H211913 6.178 5.660 3.651 1.5576 -0.0324 -0.8348 18447TIP3 OH211914 6.877 9.887 5.220 0.2059 0.2222 -0.2781 18447TIP3 H111915 6.912 9.821 5.160 0.1923 -0.9599 0.9705 18447TIP3 H211916 6.782 9.879 5.211 0.2022 -0.1386 0.1075 18448TIP3 OH211917 7.814 3.613 9.242 -0.2390 -0.8152 -0.3086 18448TIP3 H111918 7.888 3.587 9.188 1.3098 -0.4440 1.5344 18448TIP3 H211919 7.797 3.536 9.298 0.3360 -0.0799 0.9128 18449TIP3 OH211920 11.150 3.319 10.537 -0.1097 -0.2354 0.1984 18449TIP3 H111921 11.233 3.288 10.502 -0.7397 -2.0462 0.1816 18449TIP3 H211922 11.088 3.309 10.464 -0.1782 2.0836 -0.1267 18450TIP3 OH211923 4.944 6.782 10.479 -0.5123 -0.7189 -0.2078 18450TIP3 H111924 4.904 6.853 10.427 -1.7024 -0.7847 0.5891 18450TIP3 H211925 5.009 6.743 10.420 -0.1938 0.6922 -0.8426 18451TIP3 OH211926 3.908 1.771 8.023 0.1118 0.1473 0.0450 18451TIP3 H111927 3.888 1.826 7.948 -0.4169 1.0773 0.8367 18451TIP3 H211928 3.824 1.760 8.068 0.8258 2.0698 2.0744 18452TIP3 OH211929 2.355 2.304 12.726 -0.0054 -0.5918 -0.1610 18452TIP3 H111930 2.293 2.352 12.780 1.2770 1.3696 -0.3407 18452TIP3 H211931 2.314 2.300 12.639 -0.2149 0.0364 -0.0938 18453TIP3 OH211932 5.898 1.672 0.617 -0.2234 -0.7701 -0.2553 18453TIP3 H111933 5.849 1.657 0.698 1.2789 0.2053 0.8672 18453TIP3 H211934 5.924 1.764 0.621 0.1201 -0.7775 -1.7246 18454TIP3 OH211935 1.744 8.271 3.850 -0.5771 0.1115 -0.1036 18454TIP3 H111936 1.797 8.255 3.928 -0.0856 0.1654 -0.4195 18454TIP3 H211937 1.790 8.343 3.805 -0.4066 -0.4450 -0.8411 18455TIP3 OH211938 5.010 1.166 3.894 0.2360 -0.3029 -0.0026 18455TIP3 H111939 4.921 1.199 3.885 -0.5309 -1.9012 1.1936 18455TIP3 H211940 4.999 1.075 3.924 2.2722 -0.4254 0.5326 18456TIP3 OH211941 8.884 2.432 9.002 -0.1263 -0.6892 -0.1804 18456TIP3 H111942 8.863 2.522 8.978 1.4111 -0.8761 -2.4773 18456TIP3 H211943 8.803 2.383 8.986 -0.8377 0.1744 0.6652 18457TIP3 OH211944 10.153 7.024 9.914 -0.2946 -0.2010 -0.5490 18457TIP3 H111945 10.193 7.036 9.828 4.1346 -0.1140 1.2623 18457TIP3 H211946 10.189 6.942 9.947 -0.5353 0.5633 1.8359 18458TIP3 OH211947 3.559 3.086 2.420 0.4885 -0.2989 0.1391 18458TIP3 H111948 3.536 3.156 2.358 -0.6777 -1.2085 -0.4840 18458TIP3 H211949 3.630 3.124 2.472 -1.7176 2.3197 1.5096 18459TIP3 OH211950 10.808 3.394 11.588 -0.0718 0.0238 0.4135 18459TIP3 H111951 10.836 3.315 11.541 1.0350 0.1787 0.7608 18459TIP3 H211952 10.740 3.432 11.534 0.2209 -0.5292 -0.3652 18460TIP3 OH211953 7.070 11.159 4.246 -0.3173 1.0253 0.4527 18460TIP3 H111954 7.162 11.163 4.218 -0.3490 0.2971 0.2205 18460TIP3 H211955 7.061 11.072 4.285 -1.4375 0.2469 -1.4533 18461TIP3 OH211956 8.937 11.369 11.960 -0.3578 -0.2030 -0.2499 18461TIP3 H111957 8.844 11.392 11.960 -0.6193 -1.2081 -0.6072 18461TIP3 H211958 8.968 11.398 12.046 -1.2103 -0.6125 0.2187 18462TIP3 OH211959 2.498 11.157 9.004 -0.2482 -0.0943 0.0674 18462TIP3 H111960 2.430 11.115 9.058 -0.5614 -0.9492 -0.9587 18462TIP3 H211961 2.494 11.110 8.921 1.0705 0.3843 -0.2823 18463TIP3 OH211962 3.646 1.523 10.990 -0.4031 -0.2270 0.2048 18463TIP3 H111963 3.619 1.490 10.905 1.9923 0.6676 -1.0074 18463TIP3 H211964 3.589 1.598 11.006 -0.6846 -0.2281 -0.7595 18464TIP3 OH211965 4.345 11.123 12.918 0.0413 -0.8377 -0.2535 18464TIP3 H111966 4.381 11.212 12.921 0.7322 -1.1331 0.6799 18464TIP3 H211967 4.359 11.089 13.006 0.3187 -2.0858 -0.7598 18465TIP3 OH211968 1.633 7.710 1.321 -0.0792 -0.1631 -0.5567 18465TIP3 H111969 1.607 7.761 1.398 -0.7986 0.6263 -1.3014 18465TIP3 H211970 1.617 7.619 1.346 -0.5354 0.0995 0.1398 18466TIP3 OH211971 3.586 8.299 0.331 -0.3716 0.5260 0.7523 18466TIP3 H111972 3.622 8.228 0.384 -0.7604 1.1906 1.9496 18466TIP3 H211973 3.657 8.364 0.326 -0.6482 0.8612 1.2198 18467TIP3 OH211974 7.093 6.848 3.763 0.2246 -0.3044 0.1368 18467TIP3 H111975 7.162 6.907 3.791 1.2292 -0.8346 -1.1115 18467TIP3 H211976 7.135 6.762 3.758 -1.3215 -1.2779 2.3876 18468TIP3 OH211977 10.662 4.222 8.146 0.0968 0.2163 0.0781 18468TIP3 H111978 10.668 4.229 8.241 -0.0788 1.7195 0.0003 18468TIP3 H211979 10.614 4.300 8.119 1.7426 0.7938 -1.3841 18469TIP3 OH211980 2.888 7.804 1.180 0.3837 0.1306 -0.1650 18469TIP3 H111981 2.907 7.717 1.215 -0.0874 0.0907 -0.0005 18469TIP3 H211982 2.806 7.830 1.223 -0.5237 -0.1643 -1.6591 18470TIP3 OH211983 4.236 10.098 3.929 -0.0522 -0.0317 1.1417 18470TIP3 H111984 4.267 10.021 3.976 1.1532 0.3114 0.9430 18470TIP3 H211985 4.276 10.092 3.842 -2.5020 -0.8232 -0.0309 18471TIP3 OH211986 11.111 5.187 9.629 -0.0357 0.0199 -0.1732 18471TIP3 H111987 11.089 5.120 9.564 0.0302 0.6488 -0.8664 18471TIP3 H211988 11.196 5.221 9.601 -0.2368 0.6419 -0.0561 18472TIP3 OH211989 10.552 10.113 2.224 -0.2225 -0.9232 0.1195 18472TIP3 H111990 10.536 10.022 2.249 -0.2086 -0.6176 1.3018 18472TIP3 H211991 10.631 10.138 2.273 -0.6685 -0.0461 0.4086 18473TIP3 OH211992 0.363 11.710 11.102 0.1870 -0.3861 -0.1858 18473TIP3 H111993 0.412 11.777 11.054 0.4010 -0.1025 0.4289 18473TIP3 H211994 0.422 11.635 11.106 0.7048 0.0586 0.8219 18474TIP3 OH211995 4.258 8.916 9.804 0.5087 -0.4820 0.3605 18474TIP3 H111996 4.235 8.916 9.896 0.8502 -0.5917 0.4483 18474TIP3 H211997 4.315 8.992 9.793 0.5278 -0.5104 0.2588 18475TIP3 OH211998 4.650 11.111 11.636 -0.1714 0.6427 0.5855 18475TIP3 H111999 4.617 11.190 11.680 -0.4381 0.1615 1.2510 18475TIP3 H212000 4.585 11.044 11.655 1.0834 -0.2871 1.7831 18476TIP3 OH212001 6.150 4.036 2.329 -0.0264 -0.4600 -0.0659 18476TIP3 H112002 6.188 4.123 2.312 0.4923 -0.5575 0.5407 18476TIP3 H212003 6.143 3.996 2.243 -0.7899 0.3875 -0.4180 18477TIP3 OH212004 1.542 7.201 3.421 0.4071 -0.1081 0.4199 18477TIP3 H112005 1.538 7.123 3.476 1.0521 1.2453 2.5143 18477TIP3 H212006 1.461 7.199 3.371 -0.3444 -1.2947 1.6118 18478TIP3 OH212007 9.811 1.531 12.793 0.4877 -0.1548 0.1503 18478TIP3 H112008 9.839 1.495 12.877 1.1407 0.1216 0.0578 18478TIP3 H212009 9.731 1.580 12.813 0.3135 -0.5733 0.5039 18479TIP3 OH212010 8.156 10.397 11.801 0.2268 -0.4195 -0.6992 18479TIP3 H112011 8.251 10.385 11.803 0.3841 0.2763 -2.2262 18479TIP3 H212012 8.136 10.449 11.879 1.0096 -1.1016 -0.0375 18480TIP3 OH212013 2.827 1.016 3.164 0.2719 0.4748 0.4662 18480TIP3 H112014 2.806 0.940 3.217 0.5535 0.0023 -0.0818 18480TIP3 H212015 2.891 0.984 3.100 -1.0436 0.6690 -1.0219 18481TIP3 OH212016 9.504 7.518 2.385 0.1855 0.0410 0.2045 18481TIP3 H112017 9.416 7.500 2.416 1.0699 -2.0685 1.7119 18481TIP3 H212018 9.513 7.464 2.306 0.8638 -1.7727 1.4347 18482TIP3 OH212019 3.640 7.695 3.377 -0.0984 0.1986 -0.0519 18482TIP3 H112020 3.574 7.763 3.365 -0.3370 -0.2509 -1.6042 18482TIP3 H212021 3.647 7.654 3.290 0.7679 -1.0767 0.5909 18483TIP3 OH212022 11.477 6.821 9.763 0.6200 -0.0665 -0.0432 18483TIP3 H112023 11.523 6.883 9.706 0.2825 1.4215 1.2129 18483TIP3 H212024 11.541 6.751 9.779 1.3113 0.3556 -0.8650 18484TIP3 OH212025 1.513 3.765 8.677 -0.3626 -0.0012 -0.1064 18484TIP3 H112026 1.532 3.771 8.583 0.6560 1.8892 0.1584 18484TIP3 H212027 1.446 3.832 8.692 -0.2598 -0.0434 0.5604 18485TIP3 OH212028 11.272 0.688 10.169 0.6340 -0.0212 -0.3618 18485TIP3 H112029 11.359 0.649 10.166 0.8373 0.3282 0.6908 18485TIP3 H212030 11.213 0.613 10.178 0.8830 -0.2025 -0.2259 18486TIP3 OH212031 7.656 3.319 10.466 -0.4925 -0.5206 0.2037 18486TIP3 H112032 7.592 3.332 10.396 0.3758 1.6269 -0.2671 18486TIP3 H212033 7.702 3.402 10.473 1.0450 -1.4186 1.7650 18487TIP3 OH212034 6.588 1.679 0.350 -0.1667 0.4509 -0.9737 18487TIP3 H112035 6.542 1.763 0.351 0.5011 0.9144 2.3010 18487TIP3 H212036 6.519 1.614 0.355 -0.6243 0.8480 -1.8607 18488TIP3 OH212037 8.570 3.224 3.433 0.2449 0.2620 0.5112 18488TIP3 H112038 8.605 3.158 3.492 0.7162 -0.0670 -0.1228 18488TIP3 H212039 8.645 3.277 3.407 0.1797 -0.0308 -0.3286 18489TIP3 OH212040 7.266 1.370 2.744 0.3702 0.3543 0.3844 18489TIP3 H112041 7.183 1.375 2.695 -0.5403 -0.2669 1.7845 18489TIP3 H212042 7.286 1.461 2.766 0.1969 0.5332 -0.1678 18490TIP3 OH212043 11.404 1.356 2.606 -0.2207 -0.3980 0.8860 18490TIP3 H112044 11.340 1.347 2.535 0.3247 -0.4328 0.3969 18490TIP3 H212045 11.410 1.451 2.621 1.2450 -0.2126 -0.5902 18491TIP3 OH212046 7.603 2.045 3.035 0.2699 0.1716 -0.0564 18491TIP3 H112047 7.527 2.097 3.062 0.0184 -0.1012 -0.2315 18491TIP3 H212048 7.608 1.976 3.101 1.8813 1.6130 1.4121 18492TIP3 OH212049 4.888 3.027 9.136 0.8230 -0.2179 -0.1470 18492TIP3 H112050 4.927 2.944 9.111 0.5929 -0.5850 0.7053 18492TIP3 H212051 4.819 3.005 9.197 0.5059 0.5734 -0.1994 18493TIP3 OH212052 9.943 4.022 0.464 -0.0455 0.3866 0.0954 18493TIP3 H112053 9.887 3.991 0.393 0.3204 0.4656 -0.2312 18493TIP3 H212054 9.921 3.966 0.539 0.4145 -0.4903 -0.4056 18494TIP3 OH212055 4.699 7.960 10.025 0.6395 -0.7664 0.1620 18494TIP3 H112056 4.708 7.953 10.120 0.9480 -1.0641 0.1151 18494TIP3 H212057 4.789 7.955 9.993 0.6010 0.0913 -0.0994 18495TIP3 OH212058 2.869 0.914 2.293 0.2117 0.7072 -0.3521 18495TIP3 H112059 2.851 0.821 2.283 2.9892 0.0764 -0.3736 18495TIP3 H212060 2.826 0.955 2.218 1.5055 -1.0233 -2.1679 18496TIP3 OH212061 10.696 1.041 11.523 -0.3674 -0.5966 0.3099 18496TIP3 H112062 10.756 0.966 11.527 0.3630 -0.1682 -1.6498 18496TIP3 H212063 10.628 1.014 11.461 -0.6246 0.0025 0.3244 18497TIP3 OH212064 9.107 11.175 12.054 0.2243 0.1946 -0.2612 18497TIP3 H112065 9.033 11.231 12.031 0.7556 0.5697 -1.1163 18497TIP3 H212066 9.157 11.167 11.973 0.1354 -1.5729 -0.1841 18498TIP3 OH212067 2.094 2.979 4.440 -0.2106 0.1947 0.2722 18498TIP3 H112068 2.104 2.895 4.486 2.1548 -0.3221 -1.0448 18498TIP3 H212069 2.140 2.967 4.357 -0.1944 2.6589 -0.1476 18499TIP3 OH212070 0.743 8.638 4.892 0.0361 0.1121 0.0895 18499TIP3 H112071 0.773 8.549 4.911 -0.6826 -0.2162 -0.2798 18499TIP3 H212072 0.824 8.690 4.886 0.3837 0.0411 2.9019 18500TIP3 OH212073 8.114 5.808 13.026 -0.7644 0.0230 -0.1301 18500TIP3 H112074 8.119 5.855 12.943 -1.9438 -0.2834 -0.3974 18500TIP3 H212075 8.173 5.734 13.016 -0.5022 0.2787 -0.4949 18501TIP3 OH212076 11.345 0.391 9.293 0.2137 0.5273 0.3947 18501TIP3 H112077 11.436 0.420 9.281 -0.0860 0.5880 -2.7615 18501TIP3 H212078 11.293 0.462 9.256 -0.9501 -0.6020 -0.2086 18502TIP3 OH212079 2.603 5.757 10.508 -0.0202 -0.2524 -0.3347 18502TIP3 H112080 2.508 5.765 10.499 -0.0570 0.3446 0.5570 18502TIP3 H212081 2.615 5.692 10.578 0.2325 -0.1754 -0.3068 18503TIP3 OH212082 5.499 7.448 9.274 -0.3279 -0.1676 0.0168 18503TIP3 H112083 5.523 7.524 9.222 0.9190 -1.1496 -0.9175 18503TIP3 H212084 5.472 7.483 9.359 1.2402 1.2437 -0.0309 18504TIP3 OH212085 10.297 8.598 0.197 0.2219 -0.5005 0.2688 18504TIP3 H112086 10.344 8.677 0.223 -1.5173 0.8750 -0.5541 18504TIP3 H212087 10.223 8.594 0.257 -0.1698 -1.0363 -0.2434 18505TIP3 OH212088 7.081 9.880 13.063 -0.0617 0.1064 -0.1023 18505TIP3 H112089 7.003 9.840 13.101 -0.4785 -1.2295 -2.2256 18505TIP3 H212090 7.053 9.969 13.040 -0.7200 -0.0991 -0.1093 18506TIP3 OH212091 4.162 6.613 0.243 -0.0899 0.0455 0.4063 18506TIP3 H112092 4.126 6.672 0.309 -1.2818 1.2614 -1.2337 18506TIP3 H212093 4.090 6.553 0.222 -0.7783 1.5148 -1.7947 18507TIP3 OH212094 4.356 1.008 9.355 0.6573 0.2527 0.2474 18507TIP3 H112095 4.358 0.918 9.389 0.2352 0.9453 2.2620 18507TIP3 H212096 4.338 1.062 9.432 -0.3093 1.9760 -1.1199 18508TIP3 OH212097 7.687 10.714 3.482 -0.0164 0.8003 -0.3870 18508TIP3 H112098 7.694 10.635 3.429 -0.0462 0.3776 0.2225 18508TIP3 H212099 7.734 10.693 3.562 -0.9884 0.9809 0.2537 18509TIP3 OH212100 1.284 5.139 3.809 -0.4652 0.4031 0.2040 18509TIP3 H112101 1.329 5.054 3.805 -0.3300 0.1207 4.1201 18509TIP3 H212102 1.351 5.203 3.784 0.4335 -0.4335 0.4070 18510TIP3 OH212103 6.033 5.811 8.681 0.2131 0.7326 0.3315 18510TIP3 H112104 6.097 5.880 8.666 -0.2381 0.9300 -0.7920 18510TIP3 H212105 5.980 5.809 8.601 -0.0129 -0.6668 0.4886 18511TIP3 OH212106 3.309 5.958 11.201 -0.3533 -0.2873 -0.3266 18511TIP3 H112107 3.336 5.956 11.109 -1.8291 1.8446 -0.8801 18511TIP3 H212108 3.219 5.927 11.200 -1.1935 1.9248 -0.0333 18512TIP3 OH212109 3.337 7.992 12.348 -0.6565 -0.0909 0.4483 18512TIP3 H112110 3.253 7.986 12.393 -1.5565 0.9197 -1.0217 18512TIP3 H212111 3.390 8.050 12.402 -1.5874 0.8174 0.4015 18513TIP3 OH212112 9.742 3.719 7.444 -0.1110 -0.0204 0.2708 18513TIP3 H112113 9.744 3.770 7.525 1.3246 -0.9824 0.8829 18513TIP3 H212114 9.834 3.706 7.422 -0.4750 -0.6164 -0.9913 18514TIP3 OH212115 11.563 8.735 1.148 0.0750 0.3202 -0.7822 18514TIP3 H112116 11.605 8.734 1.062 -1.5096 2.5735 -1.6747 18514TIP3 H212117 11.470 8.719 1.130 -0.1567 -0.0340 0.6197 18515TIP3 OH212118 1.688 7.884 4.030 -0.5730 0.3027 0.3112 18515TIP3 H112119 1.643 7.965 4.008 1.5914 1.4033 -0.3100 18515TIP3 H212120 1.769 7.887 3.979 0.1506 -1.6629 1.2407 18516TIP3 OH212121 8.810 1.996 3.159 0.1921 0.1009 0.5638 18516TIP3 H112122 8.777 2.026 3.243 0.2727 0.6778 0.3889 18516TIP3 H212123 8.883 2.054 3.139 -1.3552 1.5800 -1.0715 18517TIP3 OH212124 4.548 5.263 0.353 0.2157 0.1390 0.7301 18517TIP3 H112125 4.550 5.229 0.442 -4.3859 1.5192 1.6309 18517TIP3 H212126 4.512 5.191 0.300 0.3139 0.2197 0.5514 18518TIP3 OH212127 4.362 0.750 3.098 -0.0214 0.4293 0.2366 18518TIP3 H112128 4.417 0.736 3.174 -0.1353 0.6398 0.3592 18518TIP3 H212129 4.423 0.772 3.028 0.0717 0.3808 0.3031 18519TIP3 OH212130 3.529 7.855 9.873 -0.6759 0.0969 -0.6173 18519TIP3 H112131 3.556 7.765 9.858 -1.0854 -0.1745 0.1934 18519TIP3 H212132 3.435 7.856 9.857 -0.5358 0.5733 -1.4417 18520TIP3 OH212133 2.179 2.696 0.335 -0.3155 0.7554 -0.2762 18520TIP3 H112134 2.085 2.694 0.318 -0.2160 1.3145 -0.9820 18520TIP3 H212135 2.218 2.696 0.247 0.3319 0.8222 0.0097 18521TIP3 OH212136 9.324 8.510 2.607 -0.4497 0.4966 -0.1379 18521TIP3 H112137 9.245 8.522 2.659 0.7564 0.6556 1.7795 18521TIP3 H212138 9.370 8.593 2.614 0.8019 -0.2139 0.4662 18522TIP3 OH212139 7.451 9.007 11.584 0.0551 0.5187 0.7069 18522TIP3 H112140 7.371 9.054 11.608 0.6529 1.7654 0.3401 18522TIP3 H212141 7.517 9.076 11.574 0.7315 -0.3148 -0.7972 18523TIP3 OH212142 8.254 7.750 2.702 -0.5748 -0.2318 -0.7782 18523TIP3 H112143 8.164 7.745 2.732 -0.4917 2.3101 0.1152 18523TIP3 H212144 8.272 7.663 2.664 -3.0798 -1.0602 -0.2266 18524TIP3 OH212145 10.911 11.494 3.157 0.2031 0.4652 0.1755 18524TIP3 H112146 10.854 11.429 3.117 -0.1184 1.3886 -0.9144 18524TIP3 H212147 10.978 11.512 3.091 0.1423 1.4182 0.3506 18525TIP3 OH212148 3.753 11.720 0.951 0.0250 0.1689 0.1523 18525TIP3 H112149 3.775 11.810 0.925 -1.0824 1.1057 2.2466 18525TIP3 H212150 3.661 11.710 0.930 0.3565 -0.8577 -0.9428 18526TIP3 OH212151 10.988 8.585 2.726 0.1435 0.5980 0.0830 18526TIP3 H112152 11.078 8.574 2.757 -0.6911 -0.6398 2.2834 18526TIP3 H212153 10.956 8.496 2.712 -0.8125 1.0068 -0.4318 18527TIP3 OH212154 9.135 0.422 11.545 0.2469 0.1953 -0.3405 18527TIP3 H112155 9.114 0.433 11.638 -1.4965 0.4896 -0.7495 18527TIP3 H212156 9.218 0.374 11.546 0.4732 0.5249 1.3630 18528TIP3 OH212157 1.615 1.696 9.033 0.1022 -0.0765 0.1909 18528TIP3 H112158 1.556 1.692 8.959 -0.5693 0.4794 0.6814 18528TIP3 H212159 1.696 1.733 8.998 0.1458 -0.7776 -0.4670 18529TIP3 OH212160 4.950 8.754 0.479 1.0853 0.5363 0.6465 18529TIP3 H112161 5.009 8.698 0.528 1.1948 0.1510 0.0837 18529TIP3 H212162 4.995 8.769 0.396 -0.4861 -1.4474 -0.6315 18530TIP3 OH212163 11.093 0.688 11.322 0.0249 0.0905 0.6256 18530TIP3 H112164 11.031 0.757 11.348 -0.6261 0.5005 -1.7592 18530TIP3 H212165 11.042 0.607 11.328 -0.0659 0.1531 0.7223 18531TIP3 OH212166 4.927 0.586 12.658 0.0925 0.9478 0.1429 18531TIP3 H112167 4.978 0.505 12.650 0.9791 1.6016 -1.1291 18531TIP3 H212168 4.836 0.556 12.661 0.4391 -0.1278 0.3147 18532TIP3 OH212169 5.420 3.475 12.729 0.7400 -0.4476 0.3177 18532TIP3 H112170 5.350 3.508 12.785 3.4911 0.9888 3.2809 18532TIP3 H212171 5.416 3.530 12.650 -1.8562 -0.9532 0.0201 18533TIP3 OH212172 2.555 6.699 3.718 0.0454 0.1406 -0.1000 18533TIP3 H112173 2.481 6.687 3.777 0.7794 -1.0865 0.6340 18533TIP3 H212174 2.567 6.793 3.713 0.3863 0.3014 2.3093 18534TIP3 OH212175 8.631 6.878 12.360 -0.3876 -0.5308 0.0168 18534TIP3 H112176 8.591 6.855 12.444 -0.8244 -0.8854 -0.2873 18534TIP3 H212177 8.576 6.836 12.294 -0.6472 0.5943 -0.5073 18535TIP3 OH212178 0.338 7.666 11.538 -0.0973 0.4254 -0.5939 18535TIP3 H112179 0.368 7.717 11.613 -0.1583 0.8128 -0.8319 18535TIP3 H212180 0.251 7.701 11.518 -0.8798 -0.9054 0.2978 18536TIP3 OH212181 10.639 7.822 9.528 -0.0079 -0.0359 0.5601 18536TIP3 H112182 10.607 7.912 9.521 -2.4026 -0.8178 0.6365 18536TIP3 H212183 10.687 7.820 9.610 1.2356 1.4680 -0.0797 18537TIP3 OH212184 9.704 0.705 0.767 -0.2806 0.6204 -0.2347 18537TIP3 H112185 9.638 0.729 0.703 -0.3419 1.8576 0.2718 18537TIP3 H212186 9.655 0.686 0.847 -0.0047 2.6706 0.4825 18538TIP3 OH212187 3.341 1.981 10.893 0.3014 0.1589 0.8875 18538TIP3 H112188 3.291 2.044 10.842 0.4557 -0.0270 0.5029 18538TIP3 H212189 3.284 1.906 10.902 0.6553 -0.2224 0.0830 18539TIP3 OH212190 10.291 1.790 2.827 0.1133 -0.2425 -0.0553 18539TIP3 H112191 10.355 1.743 2.773 1.7285 1.6105 0.1138 18539TIP3 H212192 10.214 1.800 2.771 0.7925 -0.6214 -1.0874 18540TIP3 OH212193 10.104 3.843 2.653 0.5028 -0.0681 0.4647 18540TIP3 H112194 10.103 3.913 2.588 -0.3281 -0.2272 0.2954 18540TIP3 H212195 10.126 3.765 2.602 -1.2409 -0.3924 0.1347 18541TIP3 OH212196 8.775 7.345 3.250 -0.1231 0.3773 0.1065 18541TIP3 H112197 8.760 7.300 3.333 0.4342 0.2391 0.1395 18541TIP3 H212198 8.831 7.419 3.273 -0.4605 0.6842 -0.0569 18542TIP3 OH212199 3.232 3.162 0.371 0.9557 -0.0132 0.3629 18542TIP3 H112200 3.201 3.235 0.425 0.3100 0.1493 -0.2209 18542TIP3 H212201 3.258 3.095 0.435 0.0345 0.1077 0.8862 18543TIP3 OH212202 9.982 11.118 4.519 -0.0741 0.3484 -0.0005 18543TIP3 H112203 10.042 11.089 4.451 1.7594 1.8913 0.8589 18543TIP3 H212204 9.929 11.041 4.539 -0.7863 -0.1191 -3.1889 18544TIP3 OH212205 11.187 7.640 11.736 -0.2772 0.7275 0.3529 18544TIP3 H112206 11.276 7.610 11.758 0.2630 1.2644 -0.9807 18544TIP3 H212207 11.195 7.675 11.647 -1.8894 0.5630 0.1161 18545TIP3 OH212208 7.194 0.026 0.089 0.1804 -1.0552 0.0540 18545TIP3 H112209 7.203 -0.044 0.025 0.4126 -1.0436 0.0745 18545TIP3 H212210 7.184 0.106 0.036 0.9523 -0.9690 0.0261 18546TIP3 OH212211 2.215 11.113 4.224 -0.0419 0.7088 0.5296 18546TIP3 H112212 2.127 11.139 4.251 -2.2462 -2.3960 -2.6769 18546TIP3 H212213 2.244 11.049 4.289 -1.3020 -0.0574 0.3608 18547TIP3 OH212214 0.776 6.788 2.654 -0.3832 -0.2538 0.4792 18547TIP3 H112215 0.813 6.798 2.566 1.3560 -1.0521 1.0922 18547TIP3 H212216 0.710 6.720 2.644 -0.5383 -0.0037 -0.3018 18548TIP3 OH212217 2.378 10.284 9.149 -0.3249 0.3100 -0.0201 18548TIP3 H112218 2.427 10.207 9.121 -0.0473 -0.2080 1.7601 18548TIP3 H212219 2.329 10.312 9.071 -1.9378 -2.7979 -0.2583 18549TIP3 OH212220 1.003 7.844 12.657 0.1297 -0.2311 0.5944 18549TIP3 H112221 0.972 7.823 12.745 -0.0314 -0.0806 0.5748 18549TIP3 H212222 0.923 7.859 12.606 0.2105 -0.6195 0.3438 18550TIP3 OH212223 4.382 4.635 3.816 0.0403 -0.5075 0.5301 18550TIP3 H112224 4.447 4.681 3.869 -1.4900 0.3913 1.7239 18550TIP3 H212225 4.313 4.613 3.878 -0.2732 -2.5154 -0.4596 18551TIP3 OH212226 3.151 4.838 9.044 -0.1317 -0.3908 -0.0683 18551TIP3 H112227 3.211 4.900 9.086 -0.3709 -1.2440 1.6075 18551TIP3 H212228 3.097 4.893 8.986 -0.2858 0.9822 1.3054 18552TIP3 OH212229 10.091 1.544 1.078 -0.3187 -0.1558 -0.2547 18552TIP3 H112230 10.098 1.634 1.045 0.5535 -0.8693 -2.1242 18552TIP3 H212231 10.015 1.508 1.033 1.9842 -1.7446 -3.2129 18553TIP3 OH212232 4.364 6.500 3.490 0.0391 -0.1607 -0.4217 18553TIP3 H112233 4.304 6.497 3.564 1.2310 -0.8365 0.5631 18553TIP3 H212234 4.332 6.433 3.430 -1.3391 0.8613 -0.8811 18554TIP3 OH212235 3.907 2.487 8.911 0.5717 0.0795 -0.4548 18554TIP3 H112236 3.920 2.532 8.828 1.1019 -1.3686 -1.1944 18554TIP3 H212237 3.835 2.426 8.895 1.6987 -1.3297 -0.3681 18555TIP3 OH212238 3.491 2.293 8.647 0.1445 -0.4647 -0.1135 18555TIP3 H112239 3.424 2.298 8.578 -0.2046 -0.2177 0.2371 18555TIP3 H212240 3.495 2.200 8.670 0.3127 -0.5573 -0.5193 18556TIP3 OH212241 4.674 1.990 12.943 0.0001 -0.8236 0.0574 18556TIP3 H112242 4.663 2.002 12.848 0.1142 -0.3203 0.1055 18556TIP3 H212243 4.767 2.008 12.959 -0.1983 -0.0422 0.3867 18557TIP3 OH212244 6.757 2.091 10.676 0.0062 0.1810 -0.3894 18557TIP3 H112245 6.764 2.003 10.638 -0.6385 -0.5861 1.1864 18557TIP3 H212246 6.675 2.089 10.725 -0.2237 1.8128 -0.6679 18558TIP3 OH212247 0.392 10.856 0.223 -0.0167 -0.2882 0.1625 18558TIP3 H112248 0.346 10.936 0.250 1.8756 0.5735 1.1014 18558TIP3 H212249 0.370 10.846 0.131 0.4251 1.9126 -0.2489 18559TIP3 OH212250 6.046 5.723 -0.003 0.1432 -0.1158 -0.1259 18559TIP3 H112251 6.045 5.818 -0.009 0.4789 -0.1425 -0.6660 18559TIP3 H212252 6.129 5.703 0.041 -0.6775 -0.0945 1.5294 18560TIP3 OH212253 7.173 6.859 11.266 0.0232 0.3549 0.0538 18560TIP3 H112254 7.258 6.854 11.222 0.3413 -0.1948 0.7117 18560TIP3 H212255 7.112 6.820 11.204 0.0721 1.6674 -0.8426 18561TIP3 OH212256 6.879 4.359 11.413 0.0900 -0.2560 0.2279 18561TIP3 H112257 6.836 4.428 11.363 1.1274 0.9771 0.9896 18561TIP3 H212258 6.921 4.305 11.347 -1.0276 -0.3937 -0.4001 18562TIP3 OH212259 0.194 4.591 11.634 0.6302 -0.7146 -0.8096 18562TIP3 H112260 0.176 4.551 11.719 1.0789 -0.6348 -0.6734 18562TIP3 H212261 0.113 4.635 11.610 1.3409 1.7899 0.9555 18563TIP3 OH212262 0.832 4.784 12.315 0.2817 -0.0069 -0.1503 18563TIP3 H112263 0.866 4.868 12.345 0.1051 -1.2805 4.3562 18563TIP3 H212264 0.739 4.787 12.337 -0.0957 -0.8514 -1.4795 18564TIP3 OH212265 1.057 10.090 8.951 -0.3936 0.2534 0.4407 18564TIP3 H112266 1.107 10.021 8.906 -0.7164 -0.5496 1.2794 18564TIP3 H212267 1.013 10.045 9.022 1.0407 1.6538 2.3435 18565TIP3 OH212268 7.705 3.977 12.408 0.3237 0.5018 -0.3566 18565TIP3 H112269 7.754 3.917 12.351 0.7725 0.1240 0.4193 18565TIP3 H212270 7.658 4.034 12.347 0.7031 0.0283 -1.1095 18566TIP3 OH212271 10.227 8.638 1.178 1.0987 0.2950 -0.0287 18566TIP3 H112272 10.211 8.609 1.268 -3.3118 0.6088 -0.4827 18566TIP3 H212273 10.268 8.563 1.135 2.7725 -0.0564 2.0713 18567TIP3 OH212274 7.590 11.612 11.349 -0.4313 0.7069 0.0995 18567TIP3 H112275 7.498 11.637 11.344 -0.5971 0.2236 0.6785 18567TIP3 H212276 7.589 11.517 11.357 0.1624 0.5904 -1.0627 18568TIP3 OH212277 4.596 3.460 9.746 0.0444 0.0341 0.4522 18568TIP3 H112278 4.609 3.526 9.678 -0.9673 0.1238 0.3440 18568TIP3 H212279 4.685 3.431 9.768 0.5286 1.6494 0.7356 18569TIP3 OH212280 7.715 10.083 11.642 0.1674 0.2315 -0.0868 18569TIP3 H112281 7.737 10.063 11.551 1.4805 0.0472 0.2619 18569TIP3 H212282 7.794 10.122 11.678 0.1490 -0.9910 1.3738 18570TIP3 OH212283 0.571 0.798 10.276 -0.0747 -0.3693 -0.0718 18570TIP3 H112284 0.475 0.790 10.279 0.1121 -3.5154 1.4970 18570TIP3 H212285 0.595 0.835 10.361 0.0870 1.8343 -1.0256 18571TIP3 OH212286 10.938 1.904 2.651 -0.0283 0.5829 -0.1551 18571TIP3 H112287 10.858 1.853 2.662 -1.7454 2.9773 -0.8835 18571TIP3 H212288 10.987 1.857 2.583 -1.1618 -0.4713 -0.2771 18572TIP3 OH212289 8.580 0.658 1.452 -0.0408 0.2573 0.5292 18572TIP3 H112290 8.593 0.750 1.427 -0.3320 0.3327 0.6499 18572TIP3 H212291 8.630 0.648 1.533 0.7347 0.0673 0.0405 18573TIP3 OH212292 9.422 3.732 1.093 -0.0281 0.0266 -0.0665 18573TIP3 H112293 9.361 3.777 1.035 -0.9346 -1.0997 -0.0302 18573TIP3 H212294 9.369 3.707 1.169 0.3596 -1.2773 -0.1883 18574TIP3 OH212295 11.210 10.698 4.074 -0.0301 -0.2455 0.7670 18574TIP3 H112296 11.251 10.655 4.150 1.7950 -0.5460 -0.3240 18574TIP3 H212297 11.215 10.633 4.004 0.5466 0.8517 -0.2458 18575TIP3 OH212298 10.081 1.138 12.257 -0.3485 0.1026 0.0467 18575TIP3 H112299 9.999 1.113 12.214 -0.6922 2.1067 -0.5592 18575TIP3 H212300 10.149 1.094 12.206 -0.8435 1.3830 -1.8479 18576TIP3 OH212301 8.831 8.325 2.967 -0.3460 0.7251 0.4112 18576TIP3 H112302 8.746 8.319 3.011 -1.0903 -0.1853 -1.0830 18576TIP3 H212303 8.863 8.235 2.967 0.1101 0.8873 -0.0302 18577TIP3 OH212304 7.027 10.597 1.610 0.7246 -0.2277 0.8361 18577TIP3 H112305 7.063 10.617 1.524 -0.9958 0.8971 0.3241 18577TIP3 H212306 6.934 10.585 1.595 0.4472 -0.4186 2.4875 18578TIP3 OH212307 8.954 11.836 2.257 0.2560 -0.0303 0.2504 18578TIP3 H112308 8.988 11.752 2.227 -0.4146 0.3509 -1.7634 18578TIP3 H212309 8.889 11.813 2.324 -0.6477 -1.2322 -0.9749 18579TIP3 OH212310 11.287 4.308 11.155 0.1658 -0.8184 -0.2644 18579TIP3 H112311 11.343 4.260 11.216 0.4085 -1.0891 -0.7009 18579TIP3 H212312 11.208 4.328 11.206 1.6409 1.7992 1.1982 18580TIP3 OH212313 8.935 3.106 11.047 -0.3851 0.1335 0.2255 18580TIP3 H112314 8.906 3.060 10.969 -2.5532 1.3535 0.2385 18580TIP3 H212315 8.975 3.038 11.102 0.7530 -0.8296 -1.6864 18581TIP3 OH212316 10.582 8.604 8.436 0.0578 0.2003 0.2028 18581TIP3 H112317 10.511 8.542 8.419 0.5945 -1.1595 2.4679 18581TIP3 H212318 10.545 8.668 8.496 0.2147 0.6135 -0.1370 18582TIP3 OH212319 2.844 6.942 2.299 -0.0475 -0.6272 -0.5292 18582TIP3 H112320 2.925 6.892 2.305 1.6976 2.1592 1.3822 18582TIP3 H212321 2.872 7.032 2.281 -2.8407 0.1815 -1.4738 18583TIP3 OH212322 10.712 2.272 3.196 0.2624 -0.4108 0.1317 18583TIP3 H112323 10.668 2.322 3.264 1.1473 -1.3677 1.4533 18583TIP3 H212324 10.643 2.250 3.133 -0.8281 -0.5663 1.3462 18584TIP3 OH212325 3.218 7.122 0.498 -0.2814 0.1858 -0.3612 18584TIP3 H112326 3.267 7.181 0.442 -0.5089 1.0844 0.3556 18584TIP3 H212327 3.127 7.150 0.489 -0.5078 -0.6485 -0.7159 18585TIP3 OH212328 0.070 4.730 1.315 0.3170 -0.2648 0.4216 18585TIP3 H112329 0.131 4.761 1.382 -0.5114 0.5040 0.8374 18585TIP3 H212330 0.006 4.678 1.363 -0.2106 0.1889 0.2159 18586TIP3 OH212331 10.681 6.295 8.202 0.1279 -0.0582 0.3752 18586TIP3 H112332 10.591 6.287 8.235 0.1201 1.9249 0.9532 18586TIP3 H212333 10.677 6.368 8.140 0.7084 -2.0202 -2.1096 18587TIP3 OH212334 0.040 10.504 2.539 -0.0943 -0.1425 -0.1492 18587TIP3 H112335 0.049 10.410 2.524 -0.3511 -0.0587 -0.8379 18587TIP3 H212336 0.052 10.543 2.453 -0.7116 0.4134 0.0163 18588TIP3 OH212337 3.878 9.463 3.413 0.2019 0.0097 0.6441 18588TIP3 H112338 3.905 9.381 3.455 0.1337 -0.1557 0.3652 18588TIP3 H212339 3.802 9.440 3.360 0.5424 0.1285 0.0902 18589TIP3 OH212340 9.949 4.198 0.086 -0.1167 -0.3115 0.4313 18589TIP3 H112341 10.041 4.219 0.070 -0.9003 2.5855 -0.9920 18589TIP3 H212342 9.916 4.171 0.000 -0.5742 -1.5653 0.9872 18590TIP3 OH212343 8.747 6.948 1.544 -0.1845 -0.6486 0.1304 18590TIP3 H112344 8.803 6.877 1.575 -0.8553 -0.1497 2.7706 18590TIP3 H212345 8.804 7.000 1.486 0.9064 -2.1890 -0.2434 18591TIP3 OH212346 6.713 1.453 12.727 0.3137 -0.1424 -0.3558 18591TIP3 H112347 6.688 1.496 12.645 1.0927 -1.1258 -1.1378 18591TIP3 H212348 6.760 1.374 12.699 -0.2749 -1.0222 1.0324 18592TIP3 OH212349 4.658 0.037 11.088 -0.2007 -0.0005 -0.0389 18592TIP3 H112350 4.634 0.028 11.181 -0.0860 0.3199 0.0239 18592TIP3 H212351 4.644 -0.050 11.051 -0.2104 -0.1409 0.2915 18593TIP3 OH212352 7.847 10.342 10.435 -0.3901 -0.0944 0.6760 18593TIP3 H112353 7.898 10.418 10.465 0.0603 -0.1406 0.0442 18593TIP3 H212354 7.887 10.268 10.482 -0.5382 -0.0029 0.9506 18594TIP3 OH212355 2.814 4.190 2.013 0.0919 -0.0875 0.1203 18594TIP3 H112356 2.735 4.245 2.010 0.9011 1.0895 -0.2170 18594TIP3 H212357 2.832 4.178 2.106 0.5512 1.2016 0.2198 18595TIP3 OH212358 5.623 9.463 1.672 -0.0420 0.2186 0.5310 18595TIP3 H112359 5.676 9.492 1.747 2.0744 -1.0737 -0.3875 18595TIP3 H212360 5.684 9.414 1.617 -1.6066 0.8474 -1.9065 18596TIP3 OH212361 7.297 2.783 1.038 -0.5137 0.0819 -0.6097 18596TIP3 H112362 7.377 2.811 0.993 1.1822 -0.1436 2.0712 18596TIP3 H212363 7.289 2.842 1.112 -3.5684 0.8353 -1.3860 18597TIP3 OH212364 11.763 5.667 3.261 0.1145 0.4447 0.6899 18597TIP3 H112365 11.687 5.690 3.314 -0.0235 -0.8499 1.1068 18597TIP3 H212366 11.742 5.698 3.173 -1.2195 -0.5008 0.6501 18598TIP3 OH212367 8.203 5.089 1.396 -0.2444 -0.5286 -0.1562 18598TIP3 H112368 8.172 5.059 1.311 0.5079 -1.5133 -0.0993 18598TIP3 H212369 8.244 5.174 1.378 0.2113 -0.8804 -0.8525 18599TIP3 OH212370 1.441 1.183 11.592 -0.0892 0.3395 -0.1174 18599TIP3 H112371 1.508 1.122 11.561 -0.1403 0.8872 -1.3923 18599TIP3 H212372 1.359 1.136 11.582 0.1367 -0.8074 2.6432 18600TIP3 OH212373 11.731 1.047 12.660 -0.0687 0.0291 -0.2537 18600TIP3 H112374 11.665 0.983 12.634 -0.6136 -0.1077 1.3350 18600TIP3 H212375 11.687 1.132 12.651 -0.5558 -0.0691 0.9233 18601TIP3 OH212376 11.600 3.790 10.477 0.6430 0.0196 0.0342 18601TIP3 H112377 11.559 3.735 10.410 -0.3704 -2.3021 2.3467 18601TIP3 H212378 11.542 3.866 10.485 -0.7232 -0.9839 0.0762 18602TIP3 OH212379 5.244 4.571 9.087 -0.3966 0.3944 -0.4979 18602TIP3 H112380 5.315 4.529 9.038 0.0201 2.0948 -1.4377 18602TIP3 H212381 5.206 4.634 9.025 -0.7517 1.6488 0.9313 18603TIP3 OH212382 1.276 10.571 4.607 0.5804 0.4948 -0.0984 18603TIP3 H112383 1.243 10.649 4.563 0.8186 -1.2467 -3.7620 18603TIP3 H212384 1.202 10.511 4.609 0.8657 0.1560 1.0316 18604TIP3 OH212385 8.045 6.383 3.975 0.2156 -0.1055 0.6896 18604TIP3 H112386 8.079 6.420 4.056 -1.4199 -0.5502 1.6302 18604TIP3 H212387 8.069 6.290 3.978 1.1649 0.1101 0.0845 18605TIP3 OH212388 9.127 5.831 1.154 -0.2602 -0.7926 -0.4547 18605TIP3 H112389 9.130 5.920 1.119 0.0809 -0.5588 0.1575 18605TIP3 H212390 9.215 5.797 1.139 0.0908 -0.4571 0.7620 18606TIP3 OH212391 3.882 11.495 11.734 0.4667 0.2947 0.0979 18606TIP3 H112392 3.884 11.582 11.775 0.1909 0.1892 0.3368 18606TIP3 H212393 3.859 11.513 11.643 2.3117 0.6424 -0.3367 18607TIP3 OH212394 10.384 6.834 8.690 0.2105 -0.0976 -0.4156 18607TIP3 H112395 10.293 6.812 8.669 0.2695 -1.1060 0.3256 18607TIP3 H212396 10.389 6.929 8.676 -1.6324 0.4272 1.9078 18608TIP3 OH212397 1.981 3.046 9.657 -0.2293 -0.3529 0.1708 18608TIP3 H112398 1.981 2.958 9.696 2.0346 -0.0655 0.9872 18608TIP3 H212399 1.991 3.105 9.731 -2.2717 0.6958 -0.3199 18609TIP3 OH212400 2.528 2.729 12.077 -0.2530 -0.7446 0.0842 18609TIP3 H112401 2.436 2.706 12.091 -1.3360 1.4664 -2.5631 18609TIP3 H212402 2.552 2.687 11.994 0.4069 0.4595 -0.3683 18610TIP3 OH212403 9.814 3.369 11.452 0.3646 0.2623 -0.3097 18610TIP3 H112404 9.902 3.404 11.467 1.3006 -1.7608 -0.7629 18610TIP3 H212405 9.786 3.336 11.538 0.9287 -0.9304 -0.5648 18611TIP3 OH212406 1.898 2.355 0.587 -0.1079 0.0920 0.6875 18611TIP3 H112407 1.957 2.281 0.593 1.3179 1.2460 1.5323 18611TIP3 H212408 1.853 2.344 0.503 -0.5991 -2.1561 1.1793 18612TIP3 OH212409 8.776 9.779 11.817 -0.3246 -0.4698 -0.5846 18612TIP3 H112410 8.820 9.724 11.752 -1.1925 -1.7191 -0.1541 18612TIP3 H212411 8.768 9.864 11.775 -3.1289 -1.8513 -3.2231 18613TIP3 OH212412 3.961 7.234 12.943 0.3903 0.3982 0.3585 18613TIP3 H112413 3.903 7.198 13.010 -0.2451 1.7689 0.5752 18613TIP3 H212414 3.969 7.164 12.879 0.2520 -0.5995 1.3960 18614TIP3 OH212415 11.251 4.466 0.529 -0.1301 -0.4257 -0.1303 18614TIP3 H112416 11.268 4.405 0.601 0.7636 0.1863 0.1946 18614TIP3 H212417 11.337 4.478 0.488 -0.6366 -0.8495 -1.3838 18615TIP3 OH212418 1.234 6.723 8.040 0.0738 0.3294 -0.3956 18615TIP3 H112419 1.229 6.809 8.080 0.1564 0.3265 -0.3799 18615TIP3 H212420 1.229 6.740 7.946 -1.5794 0.2333 -0.3488 18616TIP3 OH212421 9.819 6.983 0.849 0.1576 0.1285 -0.0851 18616TIP3 H112422 9.807 7.077 0.862 0.4375 0.4429 -1.8726 18616TIP3 H212423 9.746 6.943 0.896 0.6655 1.1412 1.6564 18617TIP3 OH212424 8.600 7.669 11.750 0.0275 0.3071 0.0450 18617TIP3 H112425 8.522 7.720 11.728 -1.2918 -1.9724 -0.9118 18617TIP3 H212426 8.573 7.578 11.741 2.6332 -0.5943 0.3741 18618TIP3 OH212427 7.972 8.168 2.694 0.0238 -0.1715 0.7878 18618TIP3 H112428 7.923 8.106 2.748 -1.2536 -0.7544 -0.9602 18618TIP3 H212429 7.924 8.251 2.702 -1.9005 -0.9361 -1.5725 18619TIP3 OH212430 0.515 11.810 1.554 0.7082 -0.3682 -0.5790 18619TIP3 H112431 0.546 11.720 1.544 0.8476 -0.2645 -1.0690 18619TIP3 H212432 0.593 11.864 1.545 1.0535 -0.2930 2.0347 18620TIP3 OH212433 9.929 6.208 3.943 0.3444 -0.3681 -0.3307 18620TIP3 H112434 9.853 6.250 3.982 -0.3656 0.1004 -2.1417 18620TIP3 H212435 9.923 6.116 3.970 0.3815 0.0968 1.3541 18621TIP3 OH212436 7.036 4.075 9.663 -0.7012 0.0895 -0.0584 18621TIP3 H112437 7.057 4.087 9.571 1.9130 0.2990 0.4958 18621TIP3 H212438 7.045 3.980 9.677 -1.0000 0.0700 0.0032 18622TIP3 OH212439 4.030 7.559 1.784 -0.3433 -0.9738 -0.2460 18622TIP3 H112440 3.976 7.578 1.861 -0.8098 0.6564 -0.9351 18622TIP3 H212441 4.118 7.543 1.819 -0.5636 -0.3067 0.6264 18623TIP3 OH212442 11.646 7.616 2.375 0.3826 -0.1389 0.1950 18623TIP3 H112443 11.694 7.695 2.402 -0.1154 0.4780 -0.6699 18623TIP3 H212444 11.712 7.561 2.332 0.7231 -0.1750 0.7601 18624TIP3 OH212445 9.523 0.029 11.486 0.7127 -0.3733 0.3788 18624TIP3 H112446 9.440 0.064 11.452 0.5228 -0.9307 0.2562 18624TIP3 H212447 9.578 0.018 11.408 0.8603 -0.1215 0.4454 18625TIP3 OH212448 0.274 7.406 1.149 -0.1230 0.0982 -0.1808 18625TIP3 H112449 0.327 7.396 1.071 -0.2234 -0.7359 -0.1518 18625TIP3 H212450 0.213 7.476 1.128 1.0102 1.1164 -0.1924 18626TIP3 OH212451 3.856 0.035 0.686 -0.3726 0.1023 -0.0472 18626TIP3 H112452 3.809 0.109 0.649 0.9333 1.3383 0.6787 18626TIP3 H212453 3.854 -0.031 0.617 0.1776 1.5582 -1.5262 18627TIP3 OH212454 8.316 7.001 2.864 -0.4399 0.1445 -0.4167 18627TIP3 H112455 8.368 6.960 2.933 0.0838 1.1598 -0.1871 18627TIP3 H212456 8.353 6.968 2.783 0.1391 0.3373 -0.2385 18628TIP3 OH212457 7.551 10.813 4.352 -0.0629 0.3409 -0.1562 18628TIP3 H112458 7.600 10.763 4.287 1.1007 -0.7076 1.4440 18628TIP3 H212459 7.615 10.876 4.387 -0.1337 -0.2840 1.1591 18629TIP3 OH212460 4.106 3.635 12.888 0.1085 0.1178 0.0667 18629TIP3 H112461 4.158 3.690 12.946 0.7727 0.8741 -1.1998 18629TIP3 H212462 4.160 3.626 12.809 -2.1010 1.8026 -1.7364 18630TIP3 OH212463 10.691 9.062 12.472 0.2050 0.1149 -0.2603 18630TIP3 H112464 10.720 9.102 12.554 0.6628 -0.1203 -0.3043 18630TIP3 H212465 10.636 8.988 12.499 1.6847 -0.9732 -0.1250 18631TIP3 OH212466 4.322 7.805 4.633 0.0523 -0.1684 -0.0538 18631TIP3 H112467 4.273 7.847 4.704 0.9093 -0.5943 0.8177 18631TIP3 H212468 4.374 7.737 4.677 0.8338 -0.2348 -1.0424 18632TIP3 OH212469 11.471 4.871 12.631 0.1705 0.6708 0.3142 18632TIP3 H112470 11.390 4.922 12.634 -0.4381 -0.1387 -1.3867 18632TIP3 H212471 11.524 4.915 12.565 0.4310 0.2117 0.2156 18633TIP3 OH212472 11.513 8.778 9.359 -0.0892 0.2829 0.6126 18633TIP3 H112473 11.571 8.843 9.321 2.2828 -2.0257 -0.0076 18633TIP3 H212474 11.526 8.786 9.454 1.5154 -0.3478 0.4790 18634TIP3 OH212475 7.497 0.776 2.409 0.2438 -0.4910 -0.6518 18634TIP3 H112476 7.485 0.866 2.439 1.3741 -0.5411 0.0326 18634TIP3 H212477 7.577 0.779 2.356 0.7613 -1.2117 0.0448 18635TIP3 OH212478 8.101 5.700 10.371 0.0301 -0.1650 0.5894 18635TIP3 H112479 8.104 5.791 10.341 -0.0705 -0.0304 0.9848 18635TIP3 H212480 8.178 5.690 10.426 1.1603 -0.8933 -1.0308 18636TIP3 OH212481 1.838 5.499 2.188 -0.5656 -0.2832 0.7135 18636TIP3 H112482 1.832 5.593 2.206 2.2478 -0.0196 0.7110 18636TIP3 H212483 1.905 5.468 2.249 -0.9428 -2.1490 0.2237 18637TIP3 OH212484 4.129 9.291 1.451 -0.1768 0.0918 -0.3947 18637TIP3 H112485 4.131 9.257 1.541 1.4306 0.3811 -0.2779 18637TIP3 H212486 4.037 9.293 1.428 -0.7313 1.0226 1.6492 18638TIP3 OH212487 2.499 6.177 10.891 0.2985 -0.4306 0.0536 18638TIP3 H112488 2.544 6.125 10.958 -0.6750 -2.1754 -0.5824 18638TIP3 H212489 2.512 6.129 10.810 0.2650 0.9157 -0.7881 18639TIP3 OH212490 8.485 5.062 0.862 0.2539 -0.7861 0.3473 18639TIP3 H112491 8.514 4.976 0.833 1.2060 -0.9436 1.6715 18639TIP3 H212492 8.562 5.100 0.906 -0.6017 0.1096 1.1359 18640TIP3 OH212493 2.488 8.394 9.193 -0.2796 0.2606 -0.0615 18640TIP3 H112494 2.532 8.309 9.198 -0.3198 0.2035 -0.6296 18640TIP3 H212495 2.493 8.418 9.101 -1.0075 0.4860 -0.0485 18641TIP3 OH212496 10.498 4.905 8.619 0.5644 0.0422 0.4815 18641TIP3 H112497 10.409 4.930 8.645 0.5767 0.2725 0.3018 18641TIP3 H212498 10.498 4.913 8.524 0.8153 0.1637 0.4913 18642TIP3 OH212499 4.977 3.638 1.098 -0.2383 -0.3211 0.1900 18642TIP3 H112500 5.025 3.633 1.180 -2.2358 1.8822 1.6291 18642TIP3 H212501 4.993 3.726 1.065 -2.0672 -0.0320 -0.0351 18643TIP3 OH212502 9.318 1.589 1.694 0.2617 -0.0455 -0.1329 18643TIP3 H112503 9.382 1.625 1.755 0.4748 0.2189 -0.5060 18643TIP3 H212504 9.237 1.583 1.744 0.7909 -1.2528 0.6274 18644TIP3 OH212505 8.048 0.887 9.817 -0.7071 -0.1134 -0.1190 18644TIP3 H112506 8.072 0.930 9.898 1.4520 1.8149 -1.6543 18644TIP3 H212507 8.090 0.801 9.822 -1.1334 -0.2730 1.0228 18645TIP3 OH212508 6.672 1.437 1.759 0.0145 0.0791 0.2039 18645TIP3 H112509 6.749 1.393 1.795 -0.8321 -0.1114 1.8800 18645TIP3 H212510 6.674 1.417 1.665 0.6196 -2.0642 0.6298 18646TIP3 OH212511 11.469 5.869 10.304 0.2234 0.2569 0.4980 18646TIP3 H112512 11.489 5.820 10.383 -2.0296 -1.4513 0.1115 18646TIP3 H212513 11.448 5.957 10.334 0.2830 -0.1274 1.6921 18647TIP3 OH212514 9.020 7.834 0.860 -0.0529 -0.3832 -0.6329 18647TIP3 H112515 9.042 7.827 0.953 -3.4968 0.8051 0.4209 18647TIP3 H212516 8.975 7.919 0.853 -2.4702 -1.7090 -2.7196 18648TIP3 OH212517 6.497 10.601 11.386 -0.3529 0.5394 0.0991 18648TIP3 H112518 6.556 10.669 11.419 1.3049 0.0894 -1.7003 18648TIP3 H212519 6.495 10.535 11.456 -0.4940 1.5682 1.0918 18649TIP3 OH212520 5.498 11.127 2.836 -0.5057 -0.1930 0.5247 18649TIP3 H112521 5.531 11.215 2.856 -1.2009 -0.3190 2.3654 18649TIP3 H212522 5.440 11.106 2.908 0.5671 -2.6772 0.7608 18650TIP3 OH212523 1.320 4.445 11.333 0.0485 -0.2167 -0.3069 18650TIP3 H112524 1.365 4.362 11.321 -0.7702 -0.7519 0.2164 18650TIP3 H212525 1.237 4.436 11.286 0.0545 0.3955 -0.4543 18651TIP3 OH212526 1.097 10.509 11.535 0.0317 -0.1253 0.2763 18651TIP3 H112527 1.156 10.549 11.599 0.0601 3.7322 -1.8613 18651TIP3 H212528 1.149 10.504 11.454 -0.8916 -2.0955 -0.2636 18652TIP3 OH212529 7.748 0.449 12.229 -0.6692 -0.4525 -0.6287 18652TIP3 H112530 7.747 0.448 12.134 -3.1956 -0.0091 -0.6533 18652TIP3 H212531 7.684 0.515 12.254 0.9451 0.4636 1.4125 18653TIP3 OH212532 0.608 5.347 3.964 -0.0802 -0.6999 -0.5251 18653TIP3 H112533 0.648 5.392 3.889 1.7577 -1.8429 -0.3048 18653TIP3 H212534 0.682 5.305 4.008 -1.4195 -1.9342 0.6338 18654TIP3 OH212535 7.237 0.198 8.903 0.1396 0.0543 -0.4655 18654TIP3 H112536 7.279 0.121 8.865 1.2979 0.4750 -0.0764 18654TIP3 H212537 7.234 0.261 8.831 2.7891 1.0325 0.1718 18655TIP3 OH212538 6.165 10.981 12.393 0.4021 -0.1235 0.1395 18655TIP3 H112539 6.152 11.043 12.465 0.4678 0.3769 -0.2690 18655TIP3 H212540 6.076 10.952 12.371 0.2296 0.8590 -0.5484 18656TIP3 OH212541 4.533 11.556 11.152 -0.4251 -0.3996 0.2886 18656TIP3 H112542 4.569 11.535 11.238 2.0666 -3.2559 -1.2859 18656TIP3 H212543 4.535 11.474 11.103 0.5863 1.5078 -3.2694 18657TIP3 OH212544 11.187 11.191 1.742 -0.4261 0.3009 -0.0196 18657TIP3 H112545 11.198 11.140 1.662 -1.6042 -0.1128 0.0540 18657TIP3 H212546 11.178 11.281 1.713 -0.3588 0.2127 -0.3173 18658TIP3 OH212547 0.686 1.567 3.587 0.5401 -0.5289 0.9529 18658TIP3 H112548 0.731 1.483 3.587 0.9301 -0.4043 -1.5579 18658TIP3 H212549 0.740 1.624 3.532 -1.0061 0.6004 0.5022 18659TIP3 OH212550 11.429 4.667 10.187 0.4467 0.5204 -0.1556 18659TIP3 H112551 11.413 4.704 10.100 0.0929 1.4157 0.2826 18659TIP3 H212552 11.409 4.573 10.177 -0.5067 0.7755 -0.8148 18660TIP3 OH212553 0.763 2.289 3.835 0.0100 -0.8851 0.0823 18660TIP3 H112554 0.678 2.316 3.870 -0.6555 -0.5039 -1.6859 18660TIP3 H212555 0.753 2.195 3.821 0.9239 -1.4091 2.5096 18661TIP3 OH212556 0.968 8.209 12.781 0.5811 0.6426 -0.3171 18661TIP3 H112557 1.022 8.245 12.852 0.6380 0.1196 -0.0951 18661TIP3 H212558 1.030 8.161 12.725 0.3423 0.0100 -0.0412 18662TIP3 OH212559 11.642 9.917 8.384 -0.4448 0.3097 -0.0449 18662TIP3 H112560 11.565 9.921 8.440 0.7687 1.4149 1.6525 18662TIP3 H212561 11.716 9.911 8.444 0.7836 -2.1156 -1.6231 18663TIP3 OH212562 11.260 4.567 11.763 -0.5261 0.0372 0.8491 18663TIP3 H112563 11.250 4.520 11.846 1.3531 -1.6510 0.2048 18663TIP3 H212564 11.331 4.630 11.781 0.6911 -1.1216 0.2601 18664TIP3 OH212565 1.821 3.216 3.527 0.4059 -0.1469 -0.0575 18664TIP3 H112566 1.871 3.252 3.454 1.5953 -2.6581 -0.5866 18664TIP3 H212567 1.875 3.145 3.561 -0.8012 -0.0278 2.3214 18665TIP3 OH212568 9.012 3.895 11.340 -0.8139 -0.0619 0.0666 18665TIP3 H112569 9.030 3.951 11.265 1.0902 0.2133 0.6788 18665TIP3 H212570 9.000 3.956 11.413 -0.6203 -0.3908 0.3751 18666TIP3 OH212571 1.287 7.156 11.740 1.0573 -0.5158 -0.8315 18666TIP3 H112572 1.290 7.225 11.806 -0.9657 -0.0666 -1.1484 18666TIP3 H212573 1.368 7.105 11.754 1.0296 -0.0149 1.4932 18667TIP3 OH212574 2.528 9.911 13.057 0.7259 -0.2327 -0.3092 18667TIP3 H112575 2.616 9.949 13.050 0.6781 -0.0444 0.0859 18667TIP3 H212576 2.539 9.821 13.026 0.8589 0.0657 -1.1516 18668TIP3 OH212577 10.152 7.737 9.279 -0.2225 -0.2372 -0.5276 18668TIP3 H112578 10.145 7.821 9.233 0.3402 -0.1727 -0.5005 18668TIP3 H212579 10.067 7.726 9.322 -0.6685 -0.1734 -1.3741 18669TIP3 OH212580 7.174 5.769 11.443 0.1251 -0.1276 0.2671 18669TIP3 H112581 7.121 5.739 11.517 0.4509 -0.4977 0.3533 18669TIP3 H212582 7.255 5.718 11.449 1.4639 1.9562 1.4464 18670TIP3 OH212583 8.317 9.845 3.075 0.2129 -0.7785 -0.0822 18670TIP3 H112584 8.352 9.787 3.142 0.8598 0.8443 1.0502 18670TIP3 H212585 8.308 9.930 3.119 2.3546 0.8348 -2.4766 18671TIP3 OH212586 5.561 8.122 3.046 -0.6042 0.1098 0.4772 18671TIP3 H112587 5.488 8.061 3.059 -0.2087 0.1140 3.4546 18671TIP3 H212588 5.565 8.172 3.127 1.0560 1.9775 -0.6745 18672TIP3 OH212589 8.256 8.666 1.721 0.0987 0.7691 0.2713 18672TIP3 H112590 8.181 8.641 1.667 1.0286 -1.5654 -0.0569 18672TIP3 H212591 8.321 8.597 1.706 1.8183 2.0071 1.5606 18673TIP3 OH212592 3.186 8.087 9.813 -0.9006 0.5827 -0.0630 18673TIP3 H112593 3.279 8.107 9.819 -0.2259 -1.2886 -2.5740 18673TIP3 H212594 3.145 8.170 9.789 0.1388 1.3629 0.7858 18674TIP3 OH212595 5.965 11.122 3.238 -0.0376 -0.4032 0.5565 18674TIP3 H112596 6.052 11.156 3.258 0.8517 -2.4880 0.5036 18674TIP3 H212597 5.962 11.036 3.280 -0.8579 -1.7428 -1.9862 18675TIP3 OH212598 5.744 7.409 0.581 -0.2257 0.0759 -0.3270 18675TIP3 H112599 5.724 7.502 0.582 1.2144 0.4512 2.3316 18675TIP3 H212600 5.834 7.404 0.547 -0.2420 -0.3129 -0.3228 18676TIP3 OH212601 9.409 10.685 0.443 -0.0158 0.4300 0.1560 18676TIP3 H112602 9.489 10.697 0.391 -0.8144 -0.3940 -1.3289 18676TIP3 H212603 9.425 10.606 0.494 -0.5305 -0.7944 -1.5059 18677TIP3 OH212604 8.178 11.394 10.249 0.3587 0.2582 -0.2381 18677TIP3 H112605 8.169 11.404 10.343 0.9315 1.2120 -0.2725 18677TIP3 H212606 8.093 11.420 10.213 -2.6136 -6.4994 0.2635 18678TIP3 OH212607 8.366 4.476 13.119 0.3620 0.4653 -0.0794 18678TIP3 H112608 8.324 4.499 13.036 -0.7275 0.4421 0.4430 18678TIP3 H212609 8.416 4.397 13.100 -1.4514 -0.6920 -0.2963 18679TIP3 OH212610 9.519 9.568 2.733 -0.1981 0.2057 -0.1102 18679TIP3 H112611 9.566 9.637 2.687 2.0482 -1.9746 -1.2828 18679TIP3 H212612 9.473 9.520 2.664 -1.1881 0.0707 0.6172 18680TIP3 OH212613 5.235 10.393 1.021 0.2124 0.1770 -0.1123 18680TIP3 H112614 5.227 10.325 0.955 0.5574 1.1155 -1.1509 18680TIP3 H212615 5.148 10.432 1.025 -0.6140 -1.6603 2.0428 18681TIP3 OH212616 11.452 3.614 8.160 0.1768 -0.2098 0.0243 18681TIP3 H112617 11.471 3.685 8.099 1.0062 -0.0247 0.4854 18681TIP3 H212618 11.536 3.572 8.176 -0.1442 -0.6887 0.5099 18682TIP3 OH212619 4.258 1.932 1.958 -0.7572 -0.3939 0.9129 18682TIP3 H112620 4.175 1.900 1.923 -0.7278 -2.3544 2.4543 18682TIP3 H212621 4.253 1.913 2.052 1.3241 -0.2984 1.0852 18683TIP3 OH212622 0.011 4.986 1.206 -0.5011 0.1200 0.5959 18683TIP3 H112623 -0.070 4.935 1.200 -1.1648 1.1568 0.6109 18683TIP3 H212624 0.081 4.920 1.198 -1.3328 -0.7939 0.6514 18684TIP3 OH212625 7.696 11.123 12.733 -0.1470 -0.0138 0.2060 18684TIP3 H112626 7.659 11.044 12.693 -0.7817 -0.6065 1.8642 18684TIP3 H212627 7.628 11.189 12.725 -0.0669 0.0235 -0.1588 18685TIP3 OH212628 10.159 0.001 11.057 -0.1818 0.2821 0.1510 18685TIP3 H112629 10.220 -0.033 11.122 -0.3962 -1.0914 -0.3484 18685TIP3 H212630 10.205 0.075 11.017 0.9055 -0.3598 0.1991 18686TIP3 OH212631 6.935 7.446 13.219 -0.5679 0.0737 0.0989 18686TIP3 H112632 6.955 7.510 13.150 1.3867 -0.6188 -0.0257 18686TIP3 H212633 6.976 7.365 13.190 2.8940 0.4208 3.3158 18687TIP3 OH212634 0.493 6.658 1.078 0.1955 -0.0309 0.1356 18687TIP3 H112635 0.467 6.574 1.041 1.4322 -0.5297 0.3485 18687TIP3 H212636 0.440 6.668 1.156 -0.3710 -0.3369 -0.2055 18688TIP3 OH212637 7.049 8.516 1.879 0.7540 -0.1800 -0.1625 18688TIP3 H112638 7.112 8.564 1.825 -1.7542 1.2133 -2.0426 18688TIP3 H212639 7.009 8.452 1.819 -1.9251 1.2316 -0.0216 18689TIP3 OH212640 5.907 5.194 8.479 -0.4453 -0.4176 -0.2289 18689TIP3 H112641 5.837 5.234 8.427 -0.0146 -0.3634 -0.7690 18689TIP3 H212642 5.964 5.267 8.502 -0.9313 -0.3471 0.8094 18690TIP3 OH212643 3.947 9.475 10.514 -0.0458 0.0428 0.7049 18690TIP3 H112644 3.953 9.419 10.437 0.3508 -0.2195 0.9246 18690TIP3 H212645 4.030 9.462 10.560 -0.6406 -0.5152 1.6525 18691TIP3 OH212646 10.418 9.185 0.759 -0.3622 -0.0575 -0.6017 18691TIP3 H112647 10.432 9.111 0.818 -1.1563 0.6103 0.4686 18691TIP3 H212648 10.460 9.159 0.677 0.2097 -1.2793 0.0555 18692TIP3 OH212649 1.460 6.794 2.123 0.8038 0.0764 0.3151 18692TIP3 H112650 1.395 6.830 2.183 1.3199 0.9989 0.3456 18692TIP3 H212651 1.413 6.782 2.040 0.3053 -0.3794 0.6619 18693TIP3 OH212652 2.204 1.592 3.325 -0.3516 -0.0387 0.4653 18693TIP3 H112653 2.192 1.656 3.395 -2.0925 -1.0441 1.1547 18693TIP3 H212654 2.258 1.523 3.364 0.0347 0.1493 0.2775 18694TIP3 OH212655 3.758 9.832 11.437 -0.2661 0.2363 -0.7746 18694TIP3 H112656 3.818 9.775 11.485 0.0783 1.1642 -0.0826 18694TIP3 H212657 3.683 9.776 11.417 0.3177 -0.6186 -0.6363 18695TIP3 OH212658 1.927 3.928 3.308 0.3009 -0.2790 -0.3338 18695TIP3 H112659 1.873 3.914 3.386 1.5078 0.5898 0.6850 18695TIP3 H212660 1.990 3.856 3.309 1.5465 0.7875 0.5934 18696TIP3 OH212661 10.932 10.550 1.148 -0.0968 -0.1287 0.4726 18696TIP3 H112662 10.990 10.510 1.213 0.0311 -1.0412 -0.1952 18696TIP3 H212663 10.845 10.548 1.188 -0.3067 -2.1650 -0.0075 18697TIP3 OH212664 9.039 10.488 10.597 -0.5070 -0.7255 -0.4360 18697TIP3 H112665 9.061 10.412 10.651 0.1965 -0.2236 -0.0088 18697TIP3 H212666 9.107 10.553 10.616 0.1773 -0.7754 -2.4342 18698TIP3 OH212667 11.452 9.633 3.526 0.3015 -0.0222 -0.6231 18698TIP3 H112668 11.470 9.567 3.459 1.3642 -1.4455 0.9520 18698TIP3 H212669 11.534 9.681 3.535 0.9726 -1.3355 1.1199 18699TIP3 OH212670 5.492 8.654 11.367 -0.1001 0.2625 -0.0405 18699TIP3 H112671 5.469 8.587 11.432 0.4618 0.5784 0.5050 18699TIP3 H212672 5.587 8.648 11.360 -0.0937 0.6885 -0.3302 18700TIP3 OH212673 8.454 5.998 9.953 0.1891 -0.4569 0.5151 18700TIP3 H112674 8.367 5.992 9.992 0.3416 1.3584 1.2620 18700TIP3 H212675 8.512 6.015 10.028 0.9591 -0.1332 -0.1386 18701TIP3 OH212676 8.378 10.333 12.108 0.2873 -0.0723 0.0137 18701TIP3 H112677 8.399 10.389 12.183 -2.5139 2.6918 -1.0473 18701TIP3 H212678 8.443 10.356 12.042 0.6944 0.0207 0.4404 18702TIP3 OH212679 7.208 7.690 12.697 -0.4969 -0.4900 -0.1210 18702TIP3 H112680 7.152 7.764 12.721 1.7170 0.7330 1.7771 18702TIP3 H212681 7.264 7.725 12.627 2.1269 0.6464 2.2941 18703TIP3 OH212682 11.495 3.912 9.256 -0.7690 -0.4597 -0.5842 18703TIP3 H112683 11.535 3.943 9.175 -1.0518 0.4936 -0.3705 18703TIP3 H212684 11.503 3.985 9.316 2.0658 -2.0719 1.2456 18704TIP3 OH212685 2.115 0.310 0.157 -0.4952 -0.0253 -0.0092 18704TIP3 H112686 2.149 0.353 0.079 0.4119 -1.0035 -0.1711 18704TIP3 H212687 2.053 0.373 0.194 0.1670 1.0542 -0.6961 18705TIP3 OH212688 8.123 3.438 3.172 -0.6514 0.0658 -0.0499 18705TIP3 H112689 8.134 3.491 3.093 -1.6373 -0.0975 -0.3099 18705TIP3 H212690 8.207 3.446 3.218 -0.4216 0.9962 -0.5987 18706TIP3 OH212691 7.074 2.751 8.553 -0.0598 0.0193 0.5739 18706TIP3 H112692 7.070 2.794 8.638 4.3537 -2.0087 2.0719 18706TIP3 H212693 7.134 2.806 8.502 -1.9286 0.6960 -1.0206 18707TIP3 OH212694 4.411 6.320 10.286 0.3012 -0.8458 0.4460 18707TIP3 H112695 4.425 6.263 10.362 2.7565 1.1143 1.6328 18707TIP3 H212696 4.492 6.315 10.237 -0.0167 0.3970 -0.2559 18708TIP3 OH212697 0.708 5.677 1.861 -0.1132 0.3758 0.0132 18708TIP3 H112698 0.640 5.661 1.926 -0.9033 0.7869 -0.6907 18708TIP3 H212699 0.664 5.667 1.776 0.1918 2.5094 -0.4770 18709TIP3 OH212700 2.698 1.459 11.707 0.2055 -0.2153 0.2272 18709TIP3 H112701 2.779 1.510 11.702 -0.5257 0.8454 -1.3086 18709TIP3 H212702 2.726 1.369 11.690 1.3319 -0.2167 1.7816 18710TIP3 OH212703 4.104 3.241 9.393 -0.5584 -0.2844 -0.6163 18710TIP3 H112704 4.170 3.248 9.324 0.3009 -0.4168 0.1745 18710TIP3 H212705 4.106 3.149 9.419 -0.5240 -0.1400 -0.0903 18711TIP3 OH212706 3.586 10.147 9.287 0.3073 0.1882 -0.7912 18711TIP3 H112707 3.614 10.108 9.204 0.1350 2.3317 -1.9123 18711TIP3 H212708 3.660 10.201 9.313 0.6514 -0.9996 0.8837 18712TIP3 OH212709 8.794 2.111 4.258 -0.6200 -0.3611 -0.0069 18712TIP3 H112710 8.785 2.191 4.206 1.0841 -0.1515 -0.0253 18712TIP3 H212711 8.833 2.140 4.341 2.4088 -1.3740 -0.9320 18713TIP3 OH212712 7.195 7.547 3.920 -0.7102 0.4188 0.0140 18713TIP3 H112713 7.164 7.601 3.847 -1.6437 -1.5268 -1.0794 18713TIP3 H212714 7.117 7.505 3.954 0.2379 -2.1462 -0.7704 18714TIP3 OH212715 3.795 7.035 2.992 0.1282 -0.5005 0.3988 18714TIP3 H112716 3.771 6.942 2.986 -0.4815 -0.2426 -2.6148 18714TIP3 H212717 3.838 7.054 2.909 0.3106 1.9209 0.9815 18715TIP3 OH212718 9.716 3.278 12.901 -0.1043 0.5705 -0.5463 18715TIP3 H112719 9.634 3.292 12.948 1.3396 0.2625 2.2457 18715TIP3 H212720 9.692 3.287 12.808 -3.6756 -1.5636 -0.0239 18716TIP3 OH212721 1.404 11.201 8.604 -0.7124 -0.6504 -0.4218 18716TIP3 H112722 1.325 11.233 8.646 -0.1060 0.2788 0.0540 18716TIP3 H212723 1.422 11.266 8.535 0.0122 -0.4601 -0.0649 18717TIP3 OH212724 7.438 7.523 3.303 0.0108 0.4569 -0.4370 18717TIP3 H112725 7.484 7.455 3.352 0.8665 0.0422 -1.7637 18717TIP3 H212726 7.355 7.484 3.278 -0.5161 0.7338 0.7867 18718TIP3 OH212727 8.554 5.381 1.139 0.1567 0.5568 0.0211 18718TIP3 H112728 8.545 5.339 1.053 -0.5197 1.3721 -0.3277 18718TIP3 H212729 8.497 5.458 1.133 2.0294 2.0349 0.3236 18719TIP3 OH212730 10.248 0.586 12.953 -0.4001 0.2020 -0.2410 18719TIP3 H112731 10.249 0.680 12.936 0.7360 -0.0347 -1.6689 18719TIP3 H212732 10.332 0.554 12.921 -0.0905 -1.0887 1.6870 18720TIP3 OH212733 3.563 8.649 2.846 -0.2245 -0.0077 0.0914 18720TIP3 H112734 3.488 8.636 2.904 -0.8115 -0.8765 -0.8315 18720TIP3 H212735 3.603 8.563 2.839 0.6905 0.3881 0.3296 18721TIP3 OH212736 3.973 0.714 9.313 0.0650 0.6296 0.0506 18721TIP3 H112737 3.958 0.744 9.402 -1.5710 -1.3914 0.5278 18721TIP3 H212738 3.885 0.707 9.275 0.3701 -2.4447 -0.3107 18722TIP3 OH212739 10.219 4.035 0.709 0.5753 0.0721 0.1579 18722TIP3 H112740 10.242 4.124 0.680 0.2106 0.2560 0.4263 18722TIP3 H212741 10.205 3.987 0.627 0.1223 0.4373 0.0145 18723TIP3 OH212742 7.753 6.641 9.255 0.1762 -0.2489 -0.4171 18723TIP3 H112743 7.845 6.659 9.277 0.4596 -1.2648 -0.6731 18723TIP3 H212744 7.714 6.612 9.338 1.0389 -3.3004 -0.9559 18724TIP3 OH212745 1.178 5.809 1.359 0.0630 -0.0844 0.5147 18724TIP3 H112746 1.119 5.882 1.377 -0.0308 -0.6052 2.6444 18724TIP3 H212747 1.122 5.732 1.359 0.1456 -0.1975 -1.8209 18725TIP3 OH212748 6.195 3.413 0.682 -0.4521 0.2871 -0.4698 18725TIP3 H112749 6.227 3.498 0.652 -1.3007 0.0513 -2.1905 18725TIP3 H212750 6.166 3.428 0.772 1.1790 1.3285 -0.0837 18726TIP3 OH212751 4.246 1.193 8.711 -0.3311 0.3428 0.7120 18726TIP3 H112752 4.288 1.159 8.632 2.1015 1.3407 1.5001 18726TIP3 H212753 4.153 1.175 8.698 0.0919 -0.2924 -1.9743 18727TIP3 OH212754 1.403 6.967 0.532 -0.3579 0.2723 -0.2493 18727TIP3 H112755 1.402 6.994 0.440 -2.1617 -1.2762 -0.7536 18727TIP3 H212756 1.461 6.891 0.535 -0.6193 0.0710 -0.2056 18728TIP3 OH212757 2.976 6.687 11.699 0.5049 0.2313 -0.2243 18728TIP3 H112758 2.931 6.766 11.669 2.3432 2.2271 1.9193 18728TIP3 H212759 3.069 6.707 11.689 1.0239 -2.2192 -0.8277 18729TIP3 OH212760 4.694 11.669 12.405 0.1415 0.3354 -0.0036 18729TIP3 H112761 4.771 11.669 12.462 -0.5111 -0.6043 0.9299 18729TIP3 H212762 4.622 11.642 12.463 -0.7840 0.6529 -0.9833 18730TIP3 OH212763 0.274 6.365 3.778 -0.3145 -0.0307 -0.0617 18730TIP3 H112764 0.348 6.370 3.717 0.4092 -1.0450 0.6739 18730TIP3 H212765 0.197 6.360 3.723 0.2689 -0.1523 -0.8834 18731TIP3 OH212766 4.203 4.239 0.615 0.1731 -0.1632 0.1604 18731TIP3 H112767 4.205 4.327 0.578 -1.4571 0.0175 0.4400 18731TIP3 H212768 4.133 4.194 0.567 2.0869 -1.9069 -1.1891 18732TIP3 OH212769 0.470 4.141 4.134 0.6091 0.6411 -0.2896 18732TIP3 H112770 0.462 4.055 4.175 0.1889 0.1173 -1.4302 18732TIP3 H212771 0.486 4.201 4.207 -1.0112 -0.1251 0.7487 18733TIP3 OH212772 4.567 0.848 11.512 0.0635 -0.3273 -0.2780 18733TIP3 H112773 4.573 0.826 11.605 1.4179 -0.9959 -0.5054 18733TIP3 H212774 4.576 0.764 11.466 1.1480 0.1806 -1.0491 18734TIP3 OH212775 11.390 9.019 1.270 0.2529 0.1862 -0.0719 18734TIP3 H112776 11.327 9.078 1.311 -0.3579 1.0483 -2.1516 18734TIP3 H212777 11.347 8.988 1.191 1.8837 -0.3756 -0.7958 18735TIP3 OH212778 3.392 5.882 9.639 0.0385 -0.3176 -0.0530 18735TIP3 H112779 3.409 5.966 9.596 1.3548 -0.2054 0.6300 18735TIP3 H212780 3.479 5.850 9.664 -0.5747 -1.1138 1.1339 18736TIP3 OH212781 2.256 6.915 0.112 -0.3600 0.0572 -0.0019 18736TIP3 H112782 2.168 6.938 0.143 -0.9009 0.0120 -1.4162 18736TIP3 H212783 2.256 6.820 0.107 -0.2774 0.0650 -0.1488 18737TIP3 OH212784 9.967 0.772 12.575 -0.0060 -0.1563 -0.3989 18737TIP3 H112785 10.023 0.809 12.507 2.4999 -1.1442 1.0153 18737TIP3 H212786 9.885 0.822 12.568 1.4925 2.3288 -1.6530 18738TIP3 OH212787 5.336 9.044 4.080 0.5571 -0.0158 0.0490 18738TIP3 H112788 5.278 9.043 4.156 -0.6218 -1.4081 -0.8173 18738TIP3 H212789 5.370 8.955 4.073 5.0705 1.2202 2.0803 18739TIP3 OH212790 1.836 8.517 0.548 0.2783 -0.1471 -0.2673 18739TIP3 H112791 1.798 8.605 0.556 -1.3470 -0.7455 -1.0712 18739TIP3 H212792 1.767 8.458 0.580 0.7214 -1.2397 -1.2668 18740TIP3 OH212793 4.740 8.528 11.638 0.2470 0.3413 -0.3376 18740TIP3 H112794 4.732 8.499 11.729 0.0228 -1.6331 -0.9480 18740TIP3 H212795 4.691 8.463 11.588 0.9620 1.0002 -1.9459 18741TIP3 OH212796 5.870 4.715 9.221 0.1747 -0.1478 -0.5302 18741TIP3 H112797 5.838 4.626 9.208 -1.3569 0.5100 -1.4326 18741TIP3 H212798 5.872 4.753 9.134 2.4550 0.2066 -0.3737 18742TIP3 OH212799 7.790 5.504 9.728 0.0037 0.6462 0.0497 18742TIP3 H112800 7.774 5.426 9.676 -0.2537 0.4335 0.4407 18742TIP3 H212801 7.721 5.502 9.795 0.2323 0.9984 0.2976 18743TIP3 OH212802 2.322 10.474 8.682 -0.5092 -0.5776 -0.5174 18743TIP3 H112803 2.392 10.431 8.632 -0.5556 -0.6981 -0.4791 18743TIP3 H212804 2.243 10.460 8.630 -0.6037 -0.9282 -0.2865 18744TIP3 OH212805 8.272 6.077 10.273 0.3118 -0.5936 0.1490 18744TIP3 H112806 8.227 6.157 10.299 2.7025 1.4355 -1.5457 18744TIP3 H212807 8.292 6.033 10.356 -1.7976 0.0448 1.0769 18745TIP3 OH212808 11.154 8.406 2.900 -0.1888 -0.3205 0.0471 18745TIP3 H112809 11.130 8.315 2.882 -2.0311 0.1058 0.1941 18745TIP3 H212810 11.085 8.439 2.957 0.1697 1.3173 -0.4089 18746TIP3 OH212811 8.168 6.022 0.847 0.0181 -0.1005 0.3850 18746TIP3 H112812 8.170 5.949 0.785 -0.9309 -1.0739 1.4693 18746TIP3 H212813 8.086 6.012 0.895 -0.4450 2.0479 0.1625 18747TIP3 OH212814 3.430 4.128 1.837 0.3426 -0.5097 -0.4010 18747TIP3 H112815 3.451 4.036 1.846 2.4543 -0.1863 -1.3627 18747TIP3 H212816 3.353 4.129 1.780 -1.3836 -1.7012 1.7478 18748TIP3 OH212817 6.160 0.991 12.334 0.5216 0.4442 -0.0086 18748TIP3 H112818 6.071 1.010 12.305 0.1274 -0.2944 0.6733 18748TIP3 H212819 6.190 1.071 12.377 -0.3344 0.2455 0.9820 18749TIP3 OH212820 2.248 7.237 7.701 -0.1648 -0.4431 0.5512 18749TIP3 H112821 2.326 7.260 7.751 -0.7069 0.5449 0.9599 18749TIP3 H212822 2.226 7.148 7.730 1.1484 -0.9824 -0.0239 18750TIP3 OH212823 1.132 9.244 8.500 0.0613 0.3291 -0.0415 18750TIP3 H112824 1.124 9.309 8.429 0.5954 0.4939 0.0433 18750TIP3 H212825 1.159 9.296 8.576 0.5569 -0.0028 0.0106 18751TIP3 OH212826 1.192 0.386 12.062 0.2592 -0.0091 0.1262 18751TIP3 H112827 1.215 0.380 11.970 -0.5330 0.1426 -0.0894 18751TIP3 H212828 1.276 0.387 12.108 0.6999 1.2564 -0.6643 18752TIP3 OH212829 11.464 6.171 11.688 -0.2596 -1.0976 -0.2143 18752TIP3 H112830 11.459 6.105 11.619 -0.4548 -0.4183 -0.8711 18752TIP3 H212831 11.519 6.132 11.756 1.9858 -0.8681 -1.7976 18753TIP3 OH212832 6.252 11.014 0.655 0.3925 0.5940 -0.1150 18753TIP3 H112833 6.244 11.110 0.651 1.0736 0.7399 1.3444 18753TIP3 H212834 6.292 10.990 0.571 -1.6464 1.3369 -1.3738 18754TIP3 OH212835 10.465 2.269 0.312 0.2446 -0.0157 0.4220 18754TIP3 H112836 10.435 2.359 0.328 0.6347 -0.0126 1.2077 18754TIP3 H212837 10.390 2.226 0.272 -0.5620 0.2168 1.6049 18755TIP3 OH212838 4.484 7.632 9.436 0.0545 0.6140 -0.0658 18755TIP3 H112839 4.438 7.714 9.457 1.5997 2.3132 -2.6722 18755TIP3 H212840 4.489 7.631 9.340 -0.2481 -2.8182 -0.1735 18756TIP3 OH212841 6.705 6.292 10.194 -0.2362 -0.2645 -0.2689 18756TIP3 H112842 6.620 6.313 10.154 -0.4948 0.5499 0.6845 18756TIP3 H212843 6.684 6.237 10.269 0.0194 0.4696 0.3500 18757TIP3 OH212844 7.811 4.997 8.882 -0.6281 0.2844 -0.0532 18757TIP3 H112845 7.794 5.084 8.848 -0.4651 -0.9459 -3.6563 18757TIP3 H212846 7.741 4.943 8.847 -0.8667 -1.0633 2.2873 18758TIP3 OH212847 10.437 3.345 2.749 -0.1274 -0.0442 -0.1151 18758TIP3 H112848 10.383 3.308 2.680 -0.2078 -0.2929 0.0796 18758TIP3 H212849 10.401 3.433 2.763 0.2940 0.2537 -0.8243 18759TIP3 OH212850 2.478 3.233 10.974 0.7166 -0.4881 0.3711 18759TIP3 H112851 2.513 3.214 11.061 2.1584 -0.1688 -0.1086 18759TIP3 H212852 2.502 3.324 10.958 -0.9899 -0.0215 0.2889 18760TIP3 OH212853 7.813 7.988 2.378 -0.1943 -0.2703 -0.1827 18760TIP3 H112854 7.751 7.975 2.450 0.2636 2.4748 0.8512 18760TIP3 H212855 7.766 7.959 2.300 -1.6422 -1.0258 0.9187 18761TIP3 OH212856 11.471 6.841 0.847 -0.4133 0.3237 -1.0745 18761TIP3 H112857 11.499 6.924 0.885 -1.2709 1.1139 -2.1195 18761TIP3 H212858 11.456 6.784 0.923 0.5263 0.9917 -0.3636 18762TIP3 OH212859 2.867 4.143 11.408 0.4920 -0.1625 0.2851 18762TIP3 H112860 2.933 4.110 11.348 1.4193 0.3758 0.9799 18762TIP3 H212861 2.871 4.238 11.398 -0.5506 -0.1365 -0.0373 18763TIP3 OH212862 7.625 5.384 2.680 0.7347 0.0262 0.0142 18763TIP3 H112863 7.572 5.463 2.687 -1.8094 -1.5453 -0.3093 18763TIP3 H212864 7.606 5.335 2.761 1.9129 -0.5027 0.0057 18764TIP3 OH212865 2.544 3.815 11.994 -0.2877 -0.8107 0.7362 18764TIP3 H112866 2.557 3.788 11.904 -0.9478 1.0026 0.0489 18764TIP3 H212867 2.626 3.793 12.038 -0.0720 -1.9910 -0.2156 18765TIP3 OH212868 5.834 6.016 4.101 0.1913 0.0850 0.0811 18765TIP3 H112869 5.752 6.058 4.077 -1.4297 -1.2123 2.8481 18765TIP3 H212870 5.867 6.068 4.175 1.2810 -0.0848 -0.2598 18766TIP3 OH212871 4.922 1.820 11.890 -0.0459 -0.1473 -0.0563 18766TIP3 H112872 5.006 1.836 11.933 -0.5001 -0.4970 0.9889 18766TIP3 H212873 4.904 1.901 11.842 1.4007 -0.4587 -1.2169 18767TIP3 OH212874 9.800 5.229 9.663 0.1057 -0.6616 -0.5832 18767TIP3 H112875 9.874 5.201 9.717 0.5701 -1.4367 -1.5836 18767TIP3 H212876 9.792 5.323 9.681 0.9867 -0.6752 -0.0490 18768TIP3 OH212877 0.039 9.846 8.981 -0.5780 0.7089 -0.2652 18768TIP3 H112878 0.069 9.909 9.047 0.8028 -0.0193 -0.1774 18768TIP3 H212879 -0.005 9.901 8.916 0.7278 1.8242 -0.2729 18769TIP3 OH212880 4.681 10.499 12.399 -0.1964 -0.8654 -0.2603 18769TIP3 H112881 4.630 10.448 12.463 -0.7899 -1.1452 -0.9462 18769TIP3 H212882 4.620 10.516 12.328 -0.2864 1.5931 0.3398 18770TIP3 OH212883 0.134 11.434 2.002 -0.3279 -0.4880 0.3991 18770TIP3 H112884 0.075 11.462 2.072 -0.6307 -2.1022 0.8205 18770TIP3 H212885 0.152 11.342 2.020 2.2466 -0.1105 0.2092 18771TIP3 OH212886 10.118 6.558 12.032 0.2137 -0.0932 -0.3481 18771TIP3 H112887 10.125 6.474 12.076 3.0431 0.4342 0.4562 18771TIP3 H212888 10.125 6.538 11.939 -0.4063 -0.8138 -0.2444 18772TIP3 OH212889 6.857 11.512 0.121 0.2127 0.1330 0.3751 18772TIP3 H112890 6.890 11.564 0.195 0.1350 -0.1745 0.6286 18772TIP3 H212891 6.777 11.472 0.154 -0.0630 0.3429 -0.0239 18773TIP3 OH212892 7.378 8.257 2.089 -0.4348 0.1044 0.2238 18773TIP3 H112893 7.473 8.247 2.081 -0.6170 -0.8081 -1.0713 18773TIP3 H212894 7.366 8.346 2.123 0.8023 1.4735 -2.6252 18774TIP3 OH212895 6.145 7.291 4.033 -0.3153 -0.0445 -0.1917 18774TIP3 H112896 6.170 7.221 4.094 2.4305 -1.0702 -2.2696 18774TIP3 H212897 6.136 7.369 4.088 -0.2327 -1.3398 1.7820 18775TIP3 OH212898 2.838 6.907 11.626 0.4026 0.3001 0.5539 18775TIP3 H112899 2.758 6.879 11.582 0.0418 1.5338 0.4029 18775TIP3 H212900 2.880 6.968 11.565 0.5968 0.9624 1.3231 18776TIP3 OH212901 10.762 1.767 1.363 0.5128 0.1186 0.1915 18776TIP3 H112902 10.689 1.707 1.347 1.4063 -0.8147 -0.5528 18776TIP3 H212903 10.770 1.770 1.459 -0.6151 0.4071 0.2899 18777TIP3 OH212904 5.511 7.045 11.386 0.1750 -0.1260 -0.3909 18777TIP3 H112905 5.594 7.041 11.339 0.5223 1.1411 0.0692 18777TIP3 H212906 5.445 7.060 11.319 0.3906 -0.5576 -0.6995 18778TIP3 OH212907 9.883 4.969 8.849 0.2482 -0.8801 -0.0653 18778TIP3 H112908 9.922 4.932 8.928 0.5081 1.5414 1.0279 18778TIP3 H212909 9.801 4.920 8.837 1.0583 -2.4786 0.6424 18779TIP3 OH212910 2.711 3.094 3.249 -0.4864 -0.2006 1.2380 18779TIP3 H112911 2.623 3.124 3.270 -0.2057 0.6066 1.3241 18779TIP3 H212912 2.731 3.134 3.164 -0.9674 -2.0598 0.2040 18780TIP3 OH212913 0.040 0.563 2.600 -0.1097 0.1252 -0.7949 18780TIP3 H112914 -0.015 0.555 2.677 2.2581 0.5851 1.0627 18780TIP3 H212915 -0.001 0.506 2.535 -0.5192 -2.8609 1.8197 18781TIP3 OH212916 8.274 5.237 13.022 -0.0594 0.4660 0.1430 18781TIP3 H112917 8.326 5.285 13.087 -0.1764 0.4481 0.2537 18781TIP3 H212918 8.227 5.171 13.074 1.4674 -0.9647 -0.2453 18782TIP3 OH212919 9.715 2.497 10.406 -0.3382 -0.7947 0.1509 18782TIP3 H112920 9.767 2.535 10.335 -0.6465 -2.4769 -1.0405 18782TIP3 H212921 9.660 2.569 10.438 -2.1307 -0.5386 -3.1283 18783TIP3 OH212922 5.778 5.417 2.546 0.1441 0.1264 -0.2718 18783TIP3 H112923 5.755 5.505 2.517 -0.5678 -0.1234 -0.4833 18783TIP3 H212924 5.779 5.365 2.466 0.1745 -0.1414 -0.0984 18784TIP3 OH212925 7.336 1.209 8.266 -0.1337 -0.8009 -0.2023 18784TIP3 H112926 7.424 1.173 8.281 0.3649 1.0705 1.7774 18784TIP3 H212927 7.347 1.304 8.273 -2.3233 -0.5133 0.1190 18785TIP3 OH212928 2.166 9.163 11.705 0.3655 -0.1543 -0.1750 18785TIP3 H112929 2.102 9.225 11.741 2.1945 2.8793 -1.7402 18785TIP3 H212930 2.184 9.195 11.617 3.4475 -1.2871 -0.0886 18786TIP3 OH212931 6.284 8.791 2.675 -0.1986 0.1973 -0.3959 18786TIP3 H112932 6.332 8.734 2.615 0.7341 0.8566 -0.2973 18786TIP3 H212933 6.210 8.738 2.705 1.0438 -1.2187 0.2579 18787TIP3 OH212934 8.676 4.927 12.465 0.4003 -0.6603 -0.6031 18787TIP3 H112935 8.598 4.975 12.437 -0.4343 0.9182 3.6042 18787TIP3 H212936 8.674 4.846 12.414 -2.0222 0.7627 -3.0777 18788TIP3 OH212937 8.985 3.236 4.101 0.5229 -0.2076 0.2966 18788TIP3 H112938 8.916 3.290 4.138 -0.7762 -1.8384 0.3529 18788TIP3 H212939 9.062 3.293 4.101 -0.7767 1.6412 0.2802 18789TIP3 OH212940 4.174 2.298 12.140 0.1451 -0.3093 0.0263 18789TIP3 H112941 4.197 2.244 12.064 0.9354 -0.9674 0.7124 18789TIP3 H212942 4.137 2.236 12.203 2.6869 -0.4392 1.5295 18790TIP3 OH212943 11.750 6.606 3.286 0.3531 -0.0689 0.3065 18790TIP3 H112944 11.778 6.514 3.282 2.2169 0.4824 -0.4274 18790TIP3 H212945 11.757 6.636 3.195 -0.4030 0.7636 0.5161 18791TIP3 OH212946 2.880 11.620 10.193 -0.2474 0.0934 0.5443 18791TIP3 H112947 2.820 11.555 10.155 1.2986 -1.3246 0.3979 18791TIP3 H212948 2.850 11.630 10.283 -2.0581 1.1534 -0.1194 18792TIP3 OH212949 7.664 0.874 4.445 0.3180 -0.2912 -0.2208 18792TIP3 H112950 7.570 0.884 4.460 0.5188 2.1379 -0.1664 18792TIP3 H212951 7.682 0.931 4.371 2.1519 1.5536 1.5060 18793TIP3 OH212952 10.116 4.710 8.367 0.1909 0.1463 -0.2235 18793TIP3 H112953 10.059 4.687 8.440 0.2098 -3.7124 -1.1848 18793TIP3 H212954 10.056 4.723 8.293 0.3585 0.5118 -0.2996 18794TIP3 OH212955 5.431 8.201 4.316 0.3570 0.3187 0.8594 18794TIP3 H112956 5.481 8.120 4.329 2.0398 0.9475 -1.1155 18794TIP3 H212957 5.423 8.239 4.403 2.1604 -0.5060 1.4215 18795TIP3 OH212958 0.298 5.948 10.521 -0.0547 0.0673 0.0045 18795TIP3 H112959 0.380 5.904 10.543 1.6510 2.6885 -0.6327 18795TIP3 H212960 0.310 5.979 10.431 -1.8219 0.3740 -0.1758 18796TIP3 OH212961 7.338 9.930 8.816 0.0531 0.1123 -0.6819 18796TIP3 H112962 7.292 9.854 8.851 -1.9277 1.3111 -0.4619 18796TIP3 H212963 7.430 9.908 8.820 -0.4347 -1.9512 0.1014 18797TIP3 OH212964 8.006 6.357 11.102 -0.1484 0.0074 -0.4761 18797TIP3 H112965 7.947 6.342 11.176 1.0405 -0.0131 0.4996 18797TIP3 H212966 8.043 6.270 11.084 1.1826 0.3798 0.3417 18798TIP3 OH212967 0.262 2.280 0.210 0.3112 -0.1775 0.2179 18798TIP3 H112968 0.252 2.335 0.133 -1.5747 0.4189 0.8310 18798TIP3 H212969 0.177 2.237 0.221 0.2722 0.2945 2.3352 18799TIP3 OH212970 6.154 6.056 9.776 0.7301 0.2433 -0.1346 18799TIP3 H112971 6.073 6.052 9.724 1.0946 0.5821 -0.7404 18799TIP3 H212972 6.138 5.996 9.849 -0.3863 0.9023 0.1975 18800TIP3 OH212973 10.652 3.722 2.304 -0.2433 -0.3202 0.0999 18800TIP3 H112974 10.661 3.644 2.250 -3.9891 -0.2025 -0.9591 18800TIP3 H212975 10.736 3.767 2.296 0.4473 -1.9324 -3.0355 18801TIP3 OH212976 3.189 4.173 9.832 -0.8923 0.1359 -0.7259 18801TIP3 H112977 3.248 4.247 9.844 -0.2508 -0.2469 -1.3872 18801TIP3 H212978 3.176 4.137 9.920 -2.6352 2.0499 -0.1092 18802TIP3 OH212979 3.271 0.710 0.937 -1.1658 -0.1602 -0.8128 18802TIP3 H112980 3.365 0.730 0.930 -1.4637 1.5076 -0.5510 18802TIP3 H212981 3.265 0.616 0.920 0.7334 -0.6200 0.7261 18803TIP3 OH212982 7.202 0.513 11.009 -0.7081 0.6369 -0.2409 18803TIP3 H112983 7.124 0.460 10.999 -1.1188 1.2274 -0.1926 18803TIP3 H212984 7.267 0.453 11.048 -0.7398 -0.1954 -1.3985 18804TIP3 OH212985 10.603 4.750 0.271 0.4488 0.3339 0.8366 18804TIP3 H112986 10.588 4.712 0.185 1.2985 -0.1176 0.8778 18804TIP3 H212987 10.524 4.729 0.321 -0.1743 0.8409 0.1040 18805TIP3 OH212988 11.465 6.976 4.010 0.0728 -0.1922 -0.2543 18805TIP3 H112989 11.476 6.951 4.101 3.2250 0.5956 -0.3288 18805TIP3 H212990 11.521 6.916 3.961 -0.8549 -0.0148 -1.6242 18806TIP3 OH212991 7.602 0.738 4.907 -0.8108 -0.2990 0.3901 18806TIP3 H112992 7.575 0.646 4.914 0.3473 -0.8972 -2.1203 18806TIP3 H212993 7.681 0.736 4.853 -1.0405 2.2376 -0.1458 18807TIP3 OH212994 0.251 7.752 4.594 -0.4893 -0.5071 -0.2663 18807TIP3 H112995 0.183 7.687 4.575 -1.0113 0.2040 -0.8873 18807TIP3 H212996 0.321 7.732 4.532 -0.0897 -1.2837 0.4198 18808TIP3 OH212997 8.144 6.675 12.291 -0.2757 -0.4466 0.6631 18808TIP3 H112998 8.190 6.756 12.314 0.3531 -0.6380 0.1094 18808TIP3 H212999 8.196 6.605 12.331 -0.1616 -0.6533 0.1684 18809TIP3 OH213000 0.385 4.734 8.255 0.0217 0.6515 0.7829 18809TIP3 H113001 0.316 4.743 8.190 0.6422 -0.2136 -0.0135 18809TIP3 H213002 0.416 4.824 8.270 1.2663 0.7046 -1.6818 18810TIP3 OH213003 7.147 9.082 10.235 -0.6097 -0.2347 -0.2100 18810TIP3 H113004 7.200 9.159 10.217 0.9082 -0.1145 3.8599 18810TIP3 H213005 7.206 9.021 10.279 -2.7048 -2.1593 0.1289 18811TIP3 OH213006 6.718 5.002 2.742 0.1171 0.1082 -0.1155 18811TIP3 H113007 6.628 5.013 2.711 0.0318 -0.7182 -0.1771 18811TIP3 H213008 6.767 5.071 2.697 -0.4765 0.5566 -0.0925 18812TIP3 OH213009 5.028 1.988 4.741 -0.1536 0.0772 -0.2237 18812TIP3 H113010 4.940 2.023 4.729 0.9528 3.5525 0.7977 18812TIP3 H213011 5.057 2.022 4.826 2.2596 -0.7703 -0.6108 18813TIP3 OH213012 11.307 8.376 8.289 -0.8995 0.4344 -0.0082 18813TIP3 H113013 11.369 8.387 8.362 0.6319 3.4874 -1.5641 18813TIP3 H213014 11.230 8.425 8.316 -1.3556 -0.5475 0.5342 18814TIP3 OH213015 0.078 8.397 3.402 -0.2532 -0.0733 0.2664 18814TIP3 H113016 -0.007 8.417 3.364 0.5345 1.9962 -0.5542 18814TIP3 H213017 0.097 8.307 3.374 -1.6133 -0.1305 -0.5519 18815TIP3 OH213018 4.060 9.704 11.217 -0.5352 -0.2614 0.2956 18815TIP3 H113019 4.146 9.744 11.226 -0.8206 0.6949 -0.9233 18815TIP3 H213020 4.078 9.616 11.184 0.0459 -0.8086 1.9750 18816TIP3 OH213021 7.093 2.546 9.861 0.2079 -0.2258 -0.0179 18816TIP3 H113022 7.126 2.619 9.809 -0.5593 -0.0256 -0.2459 18816TIP3 H213023 7.168 2.516 9.912 1.3289 -1.2015 -2.1186 18817TIP3 OH213024 2.259 1.594 1.659 0.6285 -0.7838 0.0377 18817TIP3 H113025 2.308 1.558 1.734 0.8875 0.4492 0.4821 18817TIP3 H213026 2.288 1.541 1.585 2.0274 -0.6296 0.4435 18818TIP3 OH213027 3.034 9.661 12.795 -0.1981 0.3504 -0.0071 18818TIP3 H113028 2.944 9.673 12.825 -0.2561 1.9675 -0.7420 18818TIP3 H213029 3.065 9.584 12.842 -1.7607 0.1370 0.7222 18819TIP3 OH213030 5.919 11.600 2.789 -0.3984 -0.0260 -0.7765 18819TIP3 H113031 5.830 11.587 2.756 -0.0815 -3.3578 -0.7033 18819TIP3 H213032 5.970 11.623 2.711 -0.9625 -0.3413 -1.2511 18820TIP3 OH213033 3.535 6.384 12.571 0.8562 0.2383 0.0927 18820TIP3 H113034 3.492 6.414 12.490 -0.5203 -1.2158 0.2207 18820TIP3 H213035 3.570 6.298 12.548 -1.0857 -1.0072 1.4441 18821TIP3 OH213036 1.810 8.476 11.353 0.5804 0.2391 0.4077 18821TIP3 H113037 1.818 8.570 11.334 1.4705 0.3648 1.3120 18821TIP3 H213038 1.875 8.435 11.296 -1.2591 -0.0907 -1.5735 18822TIP3 OH213039 2.393 4.416 8.764 0.0378 -0.2233 -0.7588 18822TIP3 H113040 2.377 4.380 8.677 1.6459 -0.3756 -1.0176 18822TIP3 H213041 2.398 4.510 8.751 0.0029 -0.2244 -0.7797 18823TIP3 OH213042 1.352 -0.014 11.892 -0.0492 -0.0250 -0.0507 18823TIP3 H113043 1.374 0.071 11.930 -1.6502 -0.2432 1.5175 18823TIP3 H213044 1.436 -0.056 11.876 0.7261 1.0153 1.1298 18824TIP3 OH213045 4.777 0.384 11.330 -0.1385 -0.2151 -0.4002 18824TIP3 H113046 4.784 0.320 11.260 0.3872 -1.3817 0.6805 18824TIP3 H213047 4.693 0.427 11.316 0.2947 0.1119 -2.1625 18825TIP3 OH213048 9.044 8.685 3.017 0.7007 0.2536 -0.4621 18825TIP3 H113049 9.004 8.677 3.103 1.5219 -1.9752 -0.2133 18825TIP3 H213050 9.014 8.770 2.984 -0.4116 0.7230 1.5919 18826TIP3 OH213051 1.189 2.562 9.637 0.1352 -0.2004 -0.4631 18826TIP3 H113052 1.162 2.605 9.556 -0.7243 0.8626 0.3532 18826TIP3 H213053 1.151 2.474 9.632 0.6994 -0.4000 -1.5092 18827TIP3 OH213054 2.666 6.040 3.869 0.3916 0.3109 -0.3417 18827TIP3 H113055 2.739 6.100 3.885 0.3403 0.5253 -0.8857 18827TIP3 H213056 2.624 6.074 3.790 -0.3174 0.2045 -0.0210 18828TIP3 OH213057 8.437 4.852 2.858 -0.1612 -0.0794 -0.1129 18828TIP3 H113058 8.347 4.881 2.869 -0.2667 -0.4144 -0.0874 18828TIP3 H213059 8.460 4.878 2.769 0.9130 3.2545 0.9716 18829TIP3 OH213060 6.112 10.614 11.336 0.6286 0.1303 0.3391 18829TIP3 H113061 6.147 10.526 11.318 0.2067 -0.1052 0.6449 18829TIP3 H213062 6.080 10.645 11.251 -1.7453 -1.1498 0.6816 18830TIP3 OH213063 5.340 3.137 11.614 0.0771 0.3944 -0.1057 18830TIP3 H113064 5.302 3.059 11.573 -0.1621 0.7777 -0.6146 18830TIP3 H213065 5.387 3.181 11.543 1.3268 0.0222 0.4720 18831TIP3 OH213066 0.142 8.525 8.740 -0.2769 0.8966 -0.8045 18831TIP3 H113067 0.114 8.608 8.778 -1.3795 0.2589 -0.1861 18831TIP3 H213068 0.227 8.545 8.701 2.0306 1.2051 3.7113 18832TIP3 OH213069 11.332 8.326 2.605 0.6968 -0.4941 0.4473 18832TIP3 H113070 11.402 8.263 2.591 0.3811 -0.7827 0.1401 18832TIP3 H213071 11.358 8.374 2.684 0.7315 -1.2932 0.9325 18833TIP3 OH213072 11.334 5.486 11.509 0.2567 0.8903 0.3742 18833TIP3 H113073 11.408 5.446 11.555 0.2845 -0.8899 -1.1234 18833TIP3 H213074 11.260 5.474 11.569 0.6099 0.1140 0.6666 18834TIP3 OH213075 0.828 8.478 9.436 -0.2488 -0.1493 1.0369 18834TIP3 H113076 0.883 8.434 9.371 -1.3487 -0.0428 -0.0169 18834TIP3 H213077 0.818 8.567 9.402 -0.0455 0.1990 1.8705 18835TIP3 OH213078 11.399 4.718 8.951 -0.2273 -0.4630 -0.0116 18835TIP3 H113079 11.324 4.767 8.983 -0.7279 0.4359 -2.3500 18835TIP3 H213080 11.384 4.710 8.856 2.4259 -0.5759 -0.5109 18836TIP3 OH213081 6.407 6.769 12.066 0.5907 0.0848 -0.2816 18836TIP3 H113082 6.489 6.797 12.024 0.6024 0.8832 0.2436 18836TIP3 H213083 6.352 6.739 11.993 0.7329 1.1239 -0.8439 18837TIP3 OH213084 2.088 2.547 3.119 -0.3752 0.2748 0.1993 18837TIP3 H113085 2.010 2.507 3.081 1.4161 -2.8250 -0.5587 18837TIP3 H213086 2.093 2.509 3.207 0.9689 -0.7153 -0.2700 18838TIP3 OH213087 9.988 0.122 3.300 -0.1405 0.2795 -0.4790 18838TIP3 H113088 10.007 0.174 3.222 -0.3344 0.6680 -0.2703 18838TIP3 H213089 10.072 0.117 3.346 -0.0568 0.1661 -0.6404 18839TIP3 OH213090 6.810 5.509 2.716 -0.4974 -0.6959 0.0281 18839TIP3 H113091 6.903 5.503 2.694 -0.8146 -0.6893 -1.3792 18839TIP3 H213092 6.795 5.436 2.777 0.4417 -0.6333 0.3477 18840TIP3 OH213093 8.186 0.257 10.865 0.4690 -0.0284 -0.4053 18840TIP3 H113094 8.223 0.311 10.795 1.8291 0.6984 0.8171 18840TIP3 H213095 8.223 0.293 10.945 -1.6737 -0.3252 0.7867 18841TIP3 OH213096 9.125 10.332 11.093 -0.0783 -0.0228 0.2665 18841TIP3 H113097 9.044 10.343 11.142 0.9849 -0.5647 2.2433 18841TIP3 H213098 9.175 10.266 11.142 1.9674 0.9951 -0.3067 18842TIP3 OH213099 7.022 2.136 3.486 -0.1184 -0.5611 0.0108 18842TIP3 H113100 7.046 2.046 3.466 -1.7334 -0.9455 -0.3726 18842TIP3 H213101 6.988 2.132 3.576 -1.4889 -0.6385 -0.4824 18843TIP3 OH213102 9.361 4.218 11.516 0.5041 -0.2837 0.2840 18843TIP3 H113103 9.368 4.130 11.553 -2.1770 -1.0639 -0.8177 18843TIP3 H213104 9.335 4.272 11.591 2.4245 -0.3041 1.0271 18844TIP3 OH213105 7.496 3.430 12.259 0.2106 0.8828 0.1521 18844TIP3 H113106 7.458 3.344 12.274 0.2280 0.7930 -0.3036 18844TIP3 H213107 7.423 3.491 12.268 -0.1970 0.6566 -1.3649 18845TIP3 OH213108 9.888 5.955 11.739 -0.2175 0.1237 0.3538 18845TIP3 H113109 9.799 5.943 11.708 -0.1349 -0.6621 0.3934 18845TIP3 H213110 9.898 5.889 11.808 0.9028 -0.9299 -0.7609 18846TIP3 OH213111 0.809 8.130 9.868 0.5226 0.0859 -0.5090 18846TIP3 H113112 0.814 8.192 9.941 -1.3993 -1.4999 1.0897 18846TIP3 H213113 0.784 8.183 9.793 -1.4677 1.2524 0.8849 18847TIP3 OH213114 7.392 3.717 8.024 0.0348 -0.2640 -0.0296 18847TIP3 H113115 7.398 3.625 7.998 0.2264 0.3443 -2.3715 18847TIP3 H213116 7.482 3.744 8.040 -0.0520 -0.5436 1.0199 18848TIP3 OH213117 6.084 0.492 12.370 -0.3856 0.6127 0.5539 18848TIP3 H113118 6.012 0.445 12.328 -1.5023 1.9231 0.9273 18848TIP3 H213119 6.115 0.553 12.304 0.4604 -0.0067 0.3650 18849TIP3 OH213120 5.618 2.719 4.757 0.4084 0.4123 0.3671 18849TIP3 H113121 5.699 2.752 4.796 0.9562 -0.2392 -0.1778 18849TIP3 H213122 5.645 2.683 4.672 -0.2396 -0.9125 0.6975 18850TIP3 OH213123 4.483 7.925 2.789 -0.0757 0.4849 0.6301 18850TIP3 H113124 4.459 7.855 2.729 1.3114 0.8807 -0.4568 18850TIP3 H213125 4.415 7.991 2.778 -0.0684 0.3660 -0.2208 18851TIP3 OH213126 9.965 4.620 10.962 -0.3040 -0.2950 0.2856 18851TIP3 H113127 9.958 4.525 10.970 -0.5914 -0.2402 0.7733 18851TIP3 H213128 9.904 4.654 11.029 1.2223 0.2235 1.4693 18852TIP3 OH213129 0.400 7.778 1.483 0.1630 0.2295 -0.1861 18852TIP3 H113130 0.338 7.818 1.422 0.7980 0.1914 -0.8674 18852TIP3 H213131 0.404 7.839 1.556 -0.4794 0.3590 -0.2550 18853TIP3 OH213132 7.611 1.011 0.625 -0.0529 -0.2113 -0.0158 18853TIP3 H113133 7.614 0.951 0.551 1.0309 0.5988 -0.6546 18853TIP3 H213134 7.518 1.022 0.644 -0.2858 -2.3121 0.3258 18854TIP3 OH213135 4.782 10.886 4.847 -0.2225 -0.1125 0.1215 18854TIP3 H113136 4.856 10.874 4.907 -1.3217 0.3987 1.6568 18854TIP3 H213137 4.705 10.891 4.905 -1.4395 -0.4154 -1.4010 18855TIP3 OH213138 6.688 7.318 0.991 -0.3560 -0.5677 -0.1614 18855TIP3 H113139 6.722 7.404 1.018 -0.7463 -0.8221 1.2416 18855TIP3 H213140 6.739 7.255 1.041 -0.3114 -1.1512 -0.9248 18856TIP3 OH213141 10.597 2.170 1.050 -0.4650 0.0032 -0.0093 18856TIP3 H113142 10.521 2.144 0.998 -0.0968 -0.1853 -0.4479 18856TIP3 H213143 10.664 2.104 1.032 -0.2713 0.0299 0.5657 18857TIP3 OH213144 8.709 0.101 9.194 -0.3924 -0.2268 0.4658 18857TIP3 H113145 8.794 0.072 9.227 -0.7363 -2.0972 -0.1539 18857TIP3 H213146 8.709 0.074 9.102 -0.5095 2.4414 -0.4162 18858TIP3 OH213147 10.259 4.881 8.171 0.3576 -0.0571 0.2388 18858TIP3 H113148 10.322 4.809 8.173 -0.3548 -0.6886 1.3293 18858TIP3 H213149 10.174 4.837 8.167 -0.1144 0.6905 1.4596 18859TIP3 OH213150 11.429 2.709 10.525 -0.5056 0.7235 -0.0780 18859TIP3 H113151 11.410 2.777 10.589 -1.2944 -0.4243 0.9400 18859TIP3 H213152 11.451 2.632 10.576 0.0110 0.0940 -1.2031 18860TIP3 OH213153 9.755 3.525 12.253 -0.4670 -0.6860 0.3696 18860TIP3 H113154 9.835 3.475 12.271 -0.3629 -0.4736 0.4949 18860TIP3 H213155 9.684 3.463 12.271 -0.3218 -1.0771 -0.3474 18861TIP3 OH213156 3.214 0.436 11.050 -0.0044 0.0485 -0.1968 18861TIP3 H113157 3.177 0.413 11.135 -1.1459 -0.3541 -0.7871 18861TIP3 H213158 3.154 0.398 10.986 1.7797 -1.2403 -1.2114 18862TIP3 OH213159 0.893 6.713 12.807 -0.0352 0.7252 -0.3231 18862TIP3 H113160 0.834 6.648 12.769 -0.2261 1.2564 -0.9710 18862TIP3 H213161 0.915 6.679 12.893 0.4817 -0.5766 -0.9429 18863TIP3 OH213162 1.333 0.298 4.389 -0.3799 0.3518 -0.0678 18863TIP3 H113163 1.385 0.226 4.424 -0.3645 0.6671 0.5593 18863TIP3 H213164 1.289 0.336 4.465 -0.7683 0.7016 -0.4607 18864TIP3 OH213165 7.850 2.100 10.820 -0.5408 -0.3575 -0.3661 18864TIP3 H113166 7.820 2.114 10.730 -1.3886 -1.5950 -0.2998 18864TIP3 H213167 7.797 2.027 10.852 -0.9059 0.6372 1.4540 18865TIP3 OH213168 6.211 4.724 10.837 0.2875 0.5359 0.0820 18865TIP3 H113169 6.240 4.634 10.824 -0.0294 0.5920 -1.1443 18865TIP3 H213170 6.261 4.755 10.912 0.1798 -0.7517 0.7050 18866TIP3 OH213171 11.387 11.393 11.050 -0.1090 -0.6679 -0.4558 18866TIP3 H113172 11.446 11.378 10.975 0.7201 -1.6569 0.3576 18866TIP3 H213173 11.436 11.359 11.125 -0.2355 1.7419 0.8087 18867TIP3 OH213174 11.542 5.613 0.559 -0.4126 -0.3550 -0.3865 18867TIP3 H113175 11.601 5.619 0.484 2.8040 -0.1404 1.9262 18867TIP3 H213176 11.493 5.695 0.559 -0.4194 -0.3262 -2.1375 18868TIP3 OH213177 0.078 10.342 13.069 -0.2650 0.1496 -0.4967 18868TIP3 H113178 -0.001 10.290 13.080 0.7511 -1.2389 0.7881 18868TIP3 H213179 0.059 10.401 12.996 -2.1008 -0.8324 -0.8675 18869TIP3 OH213180 8.405 10.773 9.453 0.0526 -0.0886 -0.1748 18869TIP3 H113181 8.458 10.853 9.448 -0.1203 -0.0161 -1.0458 18869TIP3 H213182 8.376 10.758 9.363 -1.0356 -0.3802 0.2118 18870TIP3 OH213183 11.629 0.129 3.417 -0.3535 0.4317 0.0914 18870TIP3 H113184 11.673 0.089 3.492 -0.6209 0.1400 0.0984 18870TIP3 H213185 11.585 0.206 3.453 1.2340 1.4942 -0.1649 18871TIP3 OH213186 3.375 3.451 9.183 -0.0226 0.2179 0.4667 18871TIP3 H113187 3.445 3.396 9.218 -0.5219 -0.2321 0.7858 18871TIP3 H213188 3.295 3.404 9.207 -0.3930 0.0668 -0.9766 18872TIP3 OH213189 7.913 9.592 2.429 0.4384 -0.2871 -0.3881 18872TIP3 H113190 7.955 9.626 2.508 0.0184 -1.1399 0.2274 18872TIP3 H213191 7.878 9.507 2.456 0.1289 -0.5092 -1.4497 18873TIP3 OH213192 10.392 0.428 4.648 -0.0910 0.2232 0.4937 18873TIP3 H113193 10.418 0.501 4.593 -1.4876 0.2856 -0.1231 18873TIP3 H213194 10.459 0.361 4.634 0.3696 0.8083 -0.1111 18874TIP3 OH213195 6.303 0.662 1.496 -0.0764 -0.2441 -0.4608 18874TIP3 H113196 6.358 0.661 1.417 -2.9316 0.4032 -2.6632 18874TIP3 H213197 6.333 0.738 1.545 2.7364 -1.4895 -0.0554 18875TIP3 OH213198 5.842 2.973 11.724 -0.3622 0.3420 0.0843 18875TIP3 H113199 5.903 2.986 11.650 -1.1023 -0.4608 -0.6901 18875TIP3 H213200 5.864 2.886 11.757 -0.6874 0.3025 0.1922 18876TIP3 OH213201 8.464 4.006 7.819 0.1358 0.0029 -0.3709 18876TIP3 H113202 8.497 4.026 7.907 -1.0709 -1.9194 0.5804 18876TIP3 H213203 8.459 4.091 7.775 -0.7597 1.2449 1.9644 18877TIP3 OH213204 7.178 9.206 5.486 0.1472 -0.3846 -0.4577 18877TIP3 H113205 7.177 9.120 5.442 0.3736 0.3411 -1.9610 18877TIP3 H213206 7.090 9.214 5.524 -0.0895 -1.0196 -0.8439 18878TIP3 OH213207 9.396 8.884 1.766 0.0699 1.0041 0.7300 18878TIP3 H113208 9.310 8.921 1.750 0.5780 2.5512 1.4140 18878TIP3 H213209 9.457 8.942 1.721 0.8015 0.1960 0.6372 18879TIP3 OH213210 1.391 6.202 0.268 0.0272 0.5576 -0.0988 18879TIP3 H113211 1.415 6.144 0.196 -0.9337 -0.1406 0.1216 18879TIP3 H213212 1.296 6.189 0.279 -0.3219 2.5180 -0.3553 18880TIP3 OH213213 2.124 6.671 0.404 1.0172 -0.4738 -0.1863 18880TIP3 H113214 2.031 6.690 0.412 1.1859 0.0311 0.6706 18880TIP3 H213215 2.130 6.609 0.331 0.2885 1.6969 -2.2233 18881TIP3 OH213216 0.534 4.700 9.824 -0.0877 0.3548 0.7575 18881TIP3 H113217 0.600 4.699 9.755 0.0595 2.5544 0.7925 18881TIP3 H213218 0.584 4.721 9.904 -0.5179 -0.3048 1.2100 18882TIP3 OH213219 6.377 6.565 12.478 0.5457 -0.5644 0.2190 18882TIP3 H113220 6.343 6.635 12.422 0.4356 -0.2069 0.7231 18882TIP3 H213221 6.299 6.521 12.511 0.5517 0.1823 1.2815 18883TIP3 OH213222 6.593 5.956 4.166 0.1353 -0.2526 0.6987 18883TIP3 H113223 6.676 5.921 4.132 0.1110 1.3648 -1.2272 18883TIP3 H213224 6.597 5.939 4.260 1.3954 -2.6873 0.2911 18884TIP3 OH213225 10.577 6.577 12.237 -0.0505 -0.0566 -0.3498 18884TIP3 H113226 10.490 6.581 12.276 0.0796 1.6878 -0.1367 18884TIP3 H213227 10.621 6.656 12.270 0.6546 0.5855 -2.6525 18885TIP3 OH213228 5.225 2.083 11.363 -0.4633 0.4226 -0.1031 18885TIP3 H113229 5.211 2.172 11.394 -1.1548 0.7171 -1.2163 18885TIP3 H213230 5.313 2.083 11.328 -0.6703 0.8340 -0.6314 18886TIP3 OH213231 3.706 8.192 0.846 -0.5329 0.1986 0.1334 18886TIP3 H113232 3.796 8.216 0.822 -0.5578 1.0886 0.8774 18886TIP3 H213233 3.716 8.115 0.902 -0.3544 -0.6889 -1.0713 18887TIP3 OH213234 2.810 9.916 11.543 -0.0387 0.2692 -0.3003 18887TIP3 H113235 2.879 9.977 11.568 1.7068 -2.2484 1.6078 18887TIP3 H213236 2.730 9.953 11.581 0.8493 1.6213 0.3069 18888TIP3 OH213237 6.714 8.545 0.622 0.1707 0.4587 -0.1598 18888TIP3 H113238 6.781 8.540 0.553 0.2014 1.8007 -0.2524 18888TIP3 H213239 6.716 8.459 0.662 0.7480 -0.0873 -1.2883 18889TIP3 OH213240 2.555 9.104 12.842 -0.0317 -0.0527 -0.2266 18889TIP3 H113241 2.462 9.123 12.833 0.2844 1.3527 -0.7942 18889TIP3 H213242 2.567 9.087 12.935 -0.8408 -0.1532 -0.1330 18890TIP3 OH213243 2.732 4.332 10.747 -0.1399 -0.4067 -0.2538 18890TIP3 H113244 2.792 4.259 10.761 -0.5360 -0.7056 -0.0883 18890TIP3 H213245 2.781 4.393 10.693 0.9168 0.0948 1.1948 18891TIP3 OH213246 4.386 1.898 12.178 -0.9209 -0.3641 0.9872 18891TIP3 H113247 4.410 1.845 12.254 -1.7923 0.8892 2.2079 18891TIP3 H213248 4.308 1.855 12.143 0.6099 -2.1096 -0.5136 18892TIP3 OH213249 9.885 11.058 12.142 0.0445 0.2119 0.0166 18892TIP3 H113250 9.874 11.015 12.057 -1.1863 -0.2636 0.3955 18892TIP3 H213251 9.979 11.056 12.157 0.1410 -1.2040 -0.5825 18893TIP3 OH213252 0.994 5.755 3.730 -0.1941 -0.1013 0.6167 18893TIP3 H113253 0.953 5.745 3.816 1.6380 0.8915 1.6774 18893TIP3 H213254 0.923 5.739 3.668 -1.2286 -2.4318 2.2479 18894TIP3 OH213255 4.370 2.162 13.181 -0.2460 0.3401 0.7278 18894TIP3 H113256 4.364 2.071 13.151 0.3988 -0.3155 2.4580 18894TIP3 H213257 4.280 2.195 13.179 -0.4398 -0.2282 -0.2068 18895TIP3 OH213258 5.841 8.805 10.303 0.0891 0.1800 -0.3736 18895TIP3 H113259 5.785 8.735 10.336 -1.6206 1.3957 -0.5937 18895TIP3 H213260 5.855 8.862 10.378 0.3666 0.3134 -0.5243 18896TIP3 OH213261 6.142 4.908 0.855 -0.8752 0.1591 0.0660 18896TIP3 H113262 6.132 4.995 0.892 -0.9326 -0.1320 0.7563 18896TIP3 H213263 6.062 4.894 0.804 -1.3047 0.1520 0.7219 18897TIP3 OH213264 5.692 1.120 9.320 -0.1679 -0.1243 0.2113 18897TIP3 H113265 5.781 1.105 9.289 0.7494 2.3570 1.3755 18897TIP3 H213266 5.690 1.082 9.407 -0.5247 -0.8548 -0.1051 18898TIP3 OH213267 3.309 6.228 3.661 -0.3945 0.1313 0.4905 18898TIP3 H113268 3.315 6.170 3.585 -0.2659 -0.2695 0.8021 18898TIP3 H213269 3.219 6.218 3.692 0.0868 -1.2382 1.5718 18899TIP3 OH213270 2.051 9.604 12.398 -0.1132 -0.0580 0.5935 18899TIP3 H113271 2.118 9.650 12.348 0.0504 -1.2371 -0.3061 18899TIP3 H213272 2.089 9.518 12.415 -1.8578 -1.2266 -1.0470 18900TIP3 OH213273 8.011 0.030 0.804 -0.1342 -0.3742 -0.9273 18900TIP3 H113274 7.962 0.025 0.887 1.7025 -0.4389 0.2038 18900TIP3 H213275 7.987 -0.050 0.758 -0.7368 -0.6304 -0.2019 18901TIP3 OH213276 5.373 10.569 0.484 0.5188 0.1794 -0.3911 18901TIP3 H113277 5.321 10.517 0.423 1.9680 -0.2581 -1.3231 18901TIP3 H213278 5.348 10.537 0.571 -0.8726 0.1203 -0.7982 18902TIP3 OH213279 10.551 4.130 9.722 0.5934 0.8594 0.0956 18902TIP3 H113280 10.607 4.204 9.746 1.1823 0.5406 -0.2855 18902TIP3 H213281 10.609 4.068 9.679 0.5766 -0.7876 2.2454 18903TIP3 OH213282 11.639 11.029 10.286 0.0363 -0.2320 -0.2587 18903TIP3 H113283 11.609 11.040 10.196 -1.4475 -0.5978 0.1578 18903TIP3 H213284 11.563 10.995 10.333 -0.3701 3.0704 1.8439 18904TIP3 OH213285 7.749 3.021 4.284 -0.0913 -0.0459 0.2766 18904TIP3 H113286 7.716 2.933 4.263 -1.2370 0.1409 1.1422 18904TIP3 H213287 7.683 3.080 4.248 0.3205 0.4339 0.3089 18905TIP3 OH213288 10.001 3.542 0.946 0.0730 0.4248 0.4818 18905TIP3 H113289 10.042 3.529 1.031 2.3756 -1.5010 -0.8137 18905TIP3 H213290 9.974 3.455 0.918 -0.6029 1.0110 -0.7806 18906TIP3 OH213291 7.740 10.177 0.255 -0.3565 0.3868 0.4907 18906TIP3 H113292 7.707 10.222 0.332 -6.2146 1.5226 -2.1252 18906TIP3 H213293 7.671 10.115 0.232 1.7675 -0.9953 -3.0122 18907TIP3 OH213294 1.910 3.114 11.736 0.2960 -0.1118 -0.2903 18907TIP3 H113295 1.843 3.053 11.765 0.9379 -2.1618 -2.7686 18907TIP3 H213296 1.992 3.078 11.771 0.3567 1.4296 1.2867 18908TIP3 OH213297 6.716 9.650 2.522 -0.5761 -0.8947 0.3040 18908TIP3 H113298 6.788 9.622 2.466 -1.0350 -1.1278 -0.1753 18908TIP3 H213299 6.677 9.725 2.477 -0.0197 -0.1324 1.0560 18909TIP3 OH213300 3.251 1.505 4.838 0.1968 0.0314 -0.2672 18909TIP3 H113301 3.304 1.448 4.894 0.5566 0.1341 -0.5026 18909TIP3 H213302 3.245 1.587 4.887 -2.0528 -0.8233 1.0580 18910TIP3 OH213303 8.557 3.670 10.363 -0.6202 -0.0445 0.8414 18910TIP3 H113304 8.578 3.678 10.456 -2.1809 -0.8635 1.3022 18910TIP3 H213305 8.542 3.577 10.349 2.2803 -0.3484 -0.9109 18911TIP3 OH213306 0.465 3.992 11.287 0.1663 -0.5896 -0.4390 18911TIP3 H113307 0.427 3.929 11.348 0.8911 0.0703 0.7244 18911TIP3 H213308 0.532 4.038 11.338 0.1445 0.6305 -1.4622 18912TIP3 OH213309 9.883 6.253 1.011 0.2101 0.3177 -0.2159 18912TIP3 H113310 9.866 6.160 0.993 -0.8011 0.5237 -0.3475 18912TIP3 H213311 9.815 6.279 1.073 1.1296 0.7104 0.6600 18913TIP3 OH213312 1.082 6.106 10.507 -0.4122 -0.2453 0.4126 18913TIP3 H113313 1.016 6.040 10.531 -0.4497 -0.5101 -0.3833 18913TIP3 H213314 1.069 6.119 10.413 -0.6174 1.1424 0.6120 18914TIP3 OH213315 2.525 8.544 0.427 0.0408 0.0579 -0.8776 18914TIP3 H113316 2.470 8.466 0.437 1.4931 -0.7646 2.1261 18914TIP3 H213317 2.513 8.592 0.509 1.7799 1.1596 -1.2196 18915TIP3 OH213318 4.137 2.040 1.296 0.2626 -0.4797 0.3869 18915TIP3 H113319 4.179 1.964 1.256 -3.6707 -1.6575 -2.1511 18915TIP3 H213320 4.158 2.112 1.237 0.2352 -0.6527 0.1621 18916TIP3 OH213321 5.473 2.540 3.503 -0.3066 -0.1745 0.9967 18916TIP3 H113322 5.379 2.521 3.502 -0.2403 -0.5188 -0.3188 18916TIP3 H213323 5.514 2.456 3.481 0.1815 0.5440 -0.9577 18917TIP3 OH213324 9.280 9.859 8.525 -0.0795 -0.1760 -0.3469 18917TIP3 H113325 9.293 9.916 8.449 2.9949 -0.1862 0.0338 18917TIP3 H213326 9.223 9.909 8.583 1.9078 2.3187 -0.3505 18918TIP3 OH213327 7.263 7.902 0.183 -0.5957 0.3686 -0.3799 18918TIP3 H113328 7.211 7.952 0.246 -0.6521 0.3414 -0.4052 18918TIP3 H213329 7.201 7.840 0.145 -0.5578 0.3760 -0.4529 18919TIP3 OH213330 5.064 8.260 10.433 0.1091 -0.0675 -0.8286 18919TIP3 H113331 5.096 8.188 10.488 -1.5959 -0.8365 -0.7983 18919TIP3 H213332 5.060 8.335 10.492 1.7148 0.0563 -0.8114 18920TIP3 OH213333 0.933 0.580 3.216 -0.0776 -0.6668 0.0197 18920TIP3 H113334 0.916 0.573 3.310 -0.6240 -0.4572 -0.0639 18920TIP3 H213335 0.967 0.669 3.204 0.3836 -0.8346 0.0790 18921TIP3 OH213336 1.664 10.850 7.875 -0.4604 -0.2628 -0.3006 18921TIP3 H113337 1.695 10.864 7.965 -2.3685 -1.2233 0.5711 18921TIP3 H213338 1.659 10.755 7.866 1.3657 -0.2606 -2.0902 18922TIP3 OH213339 1.876 2.645 12.605 -0.1040 -0.2858 -0.0428 18922TIP3 H113340 1.898 2.736 12.587 -1.1324 0.2415 1.1458 18922TIP3 H213341 1.824 2.617 12.529 0.3271 0.0744 -0.4733 18923TIP3 OH213342 8.529 7.237 0.681 -0.1864 -0.5398 -0.1018 18923TIP3 H113343 8.450 7.272 0.723 -0.2761 -2.2932 1.2977 18923TIP3 H213344 8.520 7.261 0.589 -0.5782 2.3967 0.6075 18924TIP3 OH213345 4.491 8.029 3.557 -0.2044 -0.1039 -0.1845 18924TIP3 H113346 4.463 8.066 3.473 -0.5665 2.0551 0.8209 18924TIP3 H213347 4.587 8.033 3.555 -0.2300 0.6506 -0.2260 18925TIP3 OH213348 8.823 8.188 11.758 -0.5557 -0.8625 0.0544 18925TIP3 H113349 8.868 8.103 11.752 1.3030 0.1558 -1.7096 18925TIP3 H213350 8.754 8.182 11.692 -1.3179 -1.4749 0.8916 18926TIP3 OH213351 5.486 5.962 2.237 0.0967 -0.6296 0.0535 18926TIP3 H113352 5.440 5.881 2.213 1.0061 -1.1240 -0.0756 18926TIP3 H213353 5.421 6.013 2.286 -0.1006 -2.0409 1.3325 18927TIP3 OH213354 10.429 5.754 3.124 -0.2658 0.5270 0.4850 18927TIP3 H113355 10.444 5.786 3.213 3.7907 -0.2031 0.2515 18927TIP3 H213356 10.502 5.694 3.107 -2.1849 -1.2470 -2.5517 18928TIP3 OH213357 9.510 3.867 11.097 0.1276 0.0043 0.4817 18928TIP3 H113358 9.453 3.839 11.026 0.4167 0.7430 -0.0557 18928TIP3 H213359 9.482 3.815 11.172 -0.6748 -0.2586 0.0164 18929TIP3 OH213360 4.921 6.229 0.178 0.5783 -0.1998 -0.1601 18929TIP3 H113361 5.008 6.205 0.209 0.4242 -1.0337 -0.3577 18929TIP3 H213362 4.928 6.227 0.082 0.1888 -0.8727 -0.1813 18930TIP3 OH213363 9.322 5.809 3.250 0.1879 0.7004 0.4539 18930TIP3 H113364 9.301 5.902 3.262 -0.5863 0.6519 -0.3909 18930TIP3 H213365 9.245 5.762 3.280 -1.1325 0.5219 -2.8071 18931TIP3 OH213366 4.906 3.753 2.517 -0.2482 0.0752 0.2020 18931TIP3 H113367 4.915 3.812 2.442 -1.6133 0.0233 -0.0287 18931TIP3 H213368 4.888 3.667 2.478 -0.0141 -0.1469 0.5744 18932TIP3 OH213369 8.958 3.114 0.259 0.0489 -0.1159 -0.2299 18932TIP3 H113370 9.048 3.090 0.241 0.0301 -0.0800 -0.3744 18932TIP3 H213371 8.923 3.141 0.174 0.0441 0.3290 -0.0869 18933TIP3 OH213372 9.819 6.656 3.329 -0.1195 -0.3750 -0.2148 18933TIP3 H113373 9.736 6.672 3.373 -0.6627 0.8460 -1.6242 18933TIP3 H213374 9.882 6.711 3.377 -0.2577 -0.7029 0.3560 18934TIP3 OH213375 6.495 7.161 4.140 -0.1488 -0.6820 0.3142 18934TIP3 H113376 6.460 7.237 4.095 -3.1534 -1.9628 0.2402 18934TIP3 H213377 6.514 7.098 4.070 0.4666 -0.7070 0.4967 18935TIP3 OH213378 6.427 5.068 4.978 -0.3644 -0.5214 0.3899 18935TIP3 H113379 6.354 5.081 5.039 -0.2695 1.4524 0.1460 18935TIP3 H213380 6.500 5.115 5.018 0.1203 -0.4817 -0.5214 18936TIP3 OH213381 9.457 0.734 10.555 0.4992 0.2982 -0.7748 18936TIP3 H113382 9.401 0.682 10.612 0.6661 1.1533 0.1889 18936TIP3 H213383 9.416 0.726 10.468 0.6143 -1.5522 -0.7069 18937TIP3 OH213384 3.275 3.517 3.575 0.0732 0.3361 0.2015 18937TIP3 H113385 3.344 3.451 3.566 0.0353 0.4602 -1.3787 18937TIP3 H213386 3.210 3.493 3.508 -1.4975 0.1584 1.7074 18938TIP3 OH213387 8.094 8.116 11.925 0.5154 0.0565 -0.0486 18938TIP3 H113388 8.078 8.204 11.891 -0.8445 0.0848 0.5991 18938TIP3 H213389 8.160 8.079 11.867 -0.9428 0.4833 -2.0691 18939TIP3 OH213390 6.744 10.241 10.012 -0.1407 -0.1731 -0.0081 18939TIP3 H113391 6.649 10.251 10.018 -0.3161 -0.0700 -2.2645 18939TIP3 H213392 6.778 10.331 10.012 -0.0974 -0.1896 0.0406 18940TIP3 OH213393 11.716 6.608 2.269 0.3135 -0.0124 -0.3365 18940TIP3 H113394 11.651 6.676 2.286 0.0859 0.4894 -2.8662 18940TIP3 H213395 11.665 6.528 2.259 0.3804 -0.1594 0.4104 18941TIP3 OH213396 11.435 9.998 9.916 -0.3920 0.6010 -0.0205 18941TIP3 H113397 11.505 10.060 9.894 -0.6407 1.2277 0.8626 18941TIP3 H213398 11.360 10.028 9.865 0.0534 -0.2720 -1.2233 18942TIP3 OH213399 2.783 11.483 4.206 -0.5350 0.0136 0.3224 18942TIP3 H113400 2.726 11.554 4.177 1.2813 1.3885 -0.0805 18942TIP3 H213401 2.824 11.516 4.286 0.7610 -0.3119 -0.1778 18943TIP3 OH213402 1.661 4.590 3.434 0.4006 0.0612 -0.4339 18943TIP3 H113403 1.740 4.545 3.403 0.4203 0.3481 -0.8078 18943TIP3 H213404 1.626 4.632 3.356 0.5566 0.9614 -0.0296 18944TIP3 OH213405 1.341 3.459 1.427 0.3064 -0.2727 -0.3140 18944TIP3 H113406 1.362 3.399 1.356 0.2635 -1.2775 0.4883 18944TIP3 H213407 1.399 3.433 1.499 0.2397 0.6085 0.0827 18945TIP3 OH213408 4.756 8.947 12.580 0.4913 -0.2269 0.0546 18945TIP3 H113409 4.697 8.872 12.592 0.7974 -0.4316 0.3202 18945TIP3 H213410 4.750 8.995 12.663 0.0090 0.2573 -0.2527 18946TIP3 OH213411 2.212 9.289 10.843 0.1707 -0.4926 0.0892 18946TIP3 H113412 2.158 9.365 10.821 -2.1608 -2.2851 -0.9944 18946TIP3 H213413 2.234 9.300 10.935 -1.4056 0.7751 0.3636 18947TIP3 OH213414 8.767 10.713 13.211 0.0062 -0.2812 -0.2504 18947TIP3 H113415 8.769 10.736 13.118 -1.8898 0.3706 -0.1790 18947TIP3 H213416 8.853 10.675 13.229 0.4648 -0.2563 -2.2226 18948TIP3 OH213417 6.335 7.620 0.145 -0.5312 -0.1760 -0.6885 18948TIP3 H113418 6.412 7.564 0.153 -2.0669 -2.4705 -1.0402 18948TIP3 H213419 6.363 7.693 0.090 0.9251 -1.8963 -2.3432 18949TIP3 OH213420 1.131 0.320 1.310 -0.1069 -0.2882 -0.6141 18949TIP3 H113421 1.185 0.269 1.371 0.5271 -1.0336 -1.7534 18949TIP3 H213422 1.055 0.264 1.293 -1.2798 0.7505 0.9701 18950TIP3 OH213423 10.106 3.533 1.503 0.4455 -0.0541 0.1649 18950TIP3 H113424 10.039 3.489 1.556 -1.2592 -0.1196 -1.9052 18950TIP3 H213425 10.189 3.510 1.545 -0.7481 -0.3360 2.5975 18951TIP3 OH213426 0.982 7.582 1.049 0.0379 -0.4572 0.0775 18951TIP3 H113427 0.984 7.616 1.138 -1.2842 -0.0205 -0.0293 18951TIP3 H213428 1.043 7.509 1.049 2.9721 1.8214 0.3284 18952TIP3 OH213429 6.202 11.308 8.747 -0.0178 0.2796 -0.5339 18952TIP3 H113430 6.117 11.324 8.789 -0.2454 0.2982 -0.9967 18952TIP3 H213431 6.194 11.348 8.661 0.5320 0.4439 -0.5122 18953TIP3 OH213432 3.463 3.854 12.903 0.4083 -0.3719 0.0218 18953TIP3 H113433 3.393 3.804 12.861 -0.9298 0.1607 1.5364 18953TIP3 H213434 3.507 3.898 12.831 -0.8003 -0.7276 -0.9714 18954TIP3 OH213435 8.645 7.161 1.697 -0.5554 -0.4723 0.2618 18954TIP3 H113436 8.721 7.212 1.670 -0.6015 0.1033 1.1906 18954TIP3 H213437 8.648 7.082 1.642 -0.4822 0.5125 -1.2032 18955TIP3 OH213438 2.770 7.339 3.295 0.0670 0.0121 0.2598 18955TIP3 H113439 2.713 7.410 3.325 0.0740 -0.5999 1.7932 18955TIP3 H213440 2.833 7.326 3.366 0.0703 -1.5239 0.0205 18956TIP3 OH213441 2.572 5.037 3.795 0.3788 0.3706 0.0744 18956TIP3 H113442 2.610 5.121 3.768 -0.5242 0.8538 0.2639 18956TIP3 H213443 2.646 4.976 3.793 0.5273 0.4821 -2.9336 18957TIP3 OH213444 5.581 5.041 5.277 0.5313 0.4232 0.4769 18957TIP3 H113445 5.606 5.123 5.234 2.0367 -0.0167 0.4446 18957TIP3 H213446 5.664 4.993 5.285 -0.3175 -1.0643 0.5454 18958TIP3 OH213447 1.315 4.812 3.343 0.2349 0.1415 0.5412 18958TIP3 H113448 1.303 4.743 3.408 0.6132 0.1579 0.6316 18958TIP3 H213449 1.357 4.769 3.269 -1.1831 -0.1218 -0.1572 18959TIP3 OH213450 1.372 3.816 0.451 0.2690 -0.0298 -0.1345 18959TIP3 H113451 1.321 3.890 0.484 1.1814 0.3288 0.4851 18959TIP3 H213452 1.462 3.834 0.477 0.4289 -1.6700 0.5887 18960TIP3 OH213453 0.289 9.315 3.214 0.4100 0.4263 0.3473 18960TIP3 H113454 0.194 9.305 3.224 0.4998 -0.2057 0.5690 18960TIP3 H213455 0.326 9.277 3.294 0.8403 0.9630 0.4111 18961TIP3 OH213456 2.620 10.472 8.796 0.1441 -0.0679 -0.1525 18961TIP3 H113457 2.695 10.532 8.796 0.6407 -0.6553 -0.9691 18961TIP3 H213458 2.589 10.473 8.705 -0.2541 -0.5376 -0.0258 18962TIP3 OH213459 1.942 8.480 3.143 0.2728 0.1224 -0.1027 18962TIP3 H113460 2.029 8.480 3.103 1.4065 -0.6113 2.1678 18962TIP3 H213461 1.958 8.509 3.233 -1.3751 -2.6893 1.2228 18963TIP3 OH213462 5.128 9.942 8.906 -0.0971 0.1817 -0.2222 18963TIP3 H113463 5.218 9.961 8.931 0.1276 -0.6245 -0.3863 18963TIP3 H213464 5.076 9.966 8.982 0.4527 -1.1113 0.5904 18964TIP3 OH213465 0.970 10.928 11.885 0.2478 0.0247 0.4829 18964TIP3 H113466 1.053 10.950 11.843 0.4043 0.9776 1.2809 18964TIP3 H213467 0.907 10.989 11.847 -0.4751 -1.6912 -1.2960 18965TIP3 OH213468 5.524 2.401 4.272 0.3670 -0.0324 -0.1333 18965TIP3 H113469 5.490 2.372 4.187 2.0673 -0.4742 -0.7041 18965TIP3 H213470 5.484 2.487 4.285 -0.4592 -0.2527 -1.0503 18966TIP3 OH213471 11.408 7.288 11.720 -0.0178 0.4471 0.1308 18966TIP3 H113472 11.418 7.347 11.645 0.3530 -1.0757 -1.0750 18966TIP3 H213473 11.315 7.294 11.744 -0.5795 -0.3804 -1.6545 18967TIP3 OH213474 11.307 1.391 10.629 -0.3984 -0.0983 -0.3118 18967TIP3 H113475 11.306 1.298 10.649 -1.4343 -0.1915 -0.7388 18967TIP3 H213476 11.395 1.421 10.656 -0.5122 -0.9094 1.0582 18968TIP3 OH213477 1.983 3.402 3.834 0.2196 0.0937 0.5507 18968TIP3 H113478 1.928 3.475 3.807 0.5000 0.2048 0.2760 18968TIP3 H213479 1.926 3.325 3.827 -0.2810 0.3602 1.4891 18969TIP3 OH213480 10.919 6.253 8.717 0.7899 0.3834 -0.1208 18969TIP3 H113481 10.978 6.319 8.753 1.0020 -0.5607 1.3573 18969TIP3 H213482 10.973 6.174 8.711 -0.1202 -0.3235 0.6444 18970TIP3 OH213483 10.938 3.585 12.714 0.0795 0.1337 0.3987 18970TIP3 H113484 10.896 3.513 12.668 0.5238 0.5473 -0.6895 18970TIP3 H213485 10.982 3.543 12.788 -0.9949 -0.4895 0.6989 18971TIP3 OH213486 2.330 3.687 2.624 0.1675 0.0219 -0.5458 18971TIP3 H113487 2.243 3.724 2.606 0.8121 2.2296 0.4162 18971TIP3 H213488 2.365 3.664 2.538 -0.0303 2.4749 -1.3814 18972TIP3 OH213489 10.325 6.214 3.777 -0.2024 -0.1941 0.5285 18972TIP3 H113490 10.291 6.256 3.856 -2.1040 -1.4719 0.4467 18972TIP3 H213491 10.309 6.121 3.790 1.6909 -0.7060 -0.3404 18973TIP3 OH213492 6.811 4.347 0.676 0.3708 -0.9567 0.2454 18973TIP3 H113493 6.842 4.436 0.655 -2.2536 0.0719 0.3989 18973TIP3 H213494 6.871 4.289 0.629 1.6865 0.9001 -0.5000 18974TIP3 OH213495 3.070 2.185 10.334 -0.3284 -0.9738 -0.6870 18974TIP3 H113496 3.105 2.239 10.405 -1.1917 -0.2318 -0.8002 18974TIP3 H213497 3.053 2.247 10.262 0.7448 -1.7501 -1.6337 18975TIP3 OH213498 11.665 11.079 12.953 0.1733 0.4152 -0.0235 18975TIP3 H113499 11.638 11.017 13.021 -1.4816 1.1668 0.0512 18975TIP3 H213500 11.687 11.024 12.878 1.3390 -0.3847 0.8774 18976TIP3 OH213501 6.106 8.607 11.895 0.0204 -0.5689 -0.3809 18976TIP3 H113502 6.201 8.621 11.898 0.2029 -1.6921 -0.6548 18976TIP3 H213503 6.078 8.655 11.817 0.6609 -1.7770 -1.3927 18977TIP3 OH213504 7.846 1.499 12.328 -0.6204 -0.3850 0.2535 18977TIP3 H113505 7.929 1.472 12.289 -1.5886 -2.0859 -0.7490 18977TIP3 H213506 7.823 1.428 12.388 -0.2691 1.1501 2.3149 18978TIP3 OH213507 4.597 4.596 4.505 1.0466 -0.8603 0.5604 18978TIP3 H113508 4.628 4.660 4.441 0.9568 -1.0173 0.3568 18978TIP3 H213509 4.613 4.511 4.463 0.2537 -0.9412 0.4174 18979TIP3 OH213510 8.508 1.144 8.407 -0.1607 -0.1903 -0.0522 18979TIP3 H113511 8.489 1.220 8.352 -2.1092 -0.6965 -0.1255 18979TIP3 H213512 8.424 1.119 8.445 0.9559 -0.4635 2.4271 18980TIP3 OH213513 1.239 8.354 10.638 -0.5580 -0.2807 0.4976 18980TIP3 H113514 1.192 8.343 10.721 0.6726 -0.4360 1.1909 18980TIP3 H213515 1.169 8.370 10.574 -1.6270 -1.3792 1.3253 18981TIP3 OH213516 0.069 0.067 10.161 -0.2240 0.1209 0.1000 18981TIP3 H113517 0.066 0.161 10.142 -0.9107 -0.0379 -0.6245 18981TIP3 H213518 -0.023 0.042 10.171 -0.1534 -0.8122 -1.4206 18982TIP3 OH213519 1.499 4.811 12.856 -0.0937 -0.0163 -0.4833 18982TIP3 H113520 1.474 4.734 12.804 -2.4843 -0.6860 1.4815 18982TIP3 H213521 1.523 4.877 12.791 0.4223 -1.8721 -2.2852 18983TIP3 OH213522 11.094 1.293 1.624 -0.1313 -0.1014 -0.4127 18983TIP3 H113523 11.056 1.215 1.585 -0.5839 0.0338 -0.2448 18983TIP3 H213524 11.052 1.300 1.710 -0.2400 0.4426 -0.5083 18984TIP3 OH213525 1.247 9.602 12.305 0.2944 0.0535 0.2637 18984TIP3 H113526 1.320 9.662 12.316 -1.5601 2.5033 0.1248 18984TIP3 H213527 1.200 9.634 12.228 -1.9698 -0.1805 1.4539 18985TIP3 OH213528 1.132 1.606 2.129 0.2289 0.2535 -0.4065 18985TIP3 H113529 1.184 1.680 2.096 -1.2104 0.9735 -1.1729 18985TIP3 H213530 1.185 1.529 2.110 0.5789 0.8640 -2.1730 18986TIP3 OH213531 9.199 5.307 10.670 0.1753 -0.0186 -0.0624 18986TIP3 H113532 9.225 5.383 10.617 0.0175 -0.5203 -0.8749 18986TIP3 H213533 9.191 5.342 10.759 1.7063 0.5804 -0.1204 18987TIP3 OH213534 6.187 8.909 0.361 -0.3492 0.2870 -0.0222 18987TIP3 H113535 6.230 8.830 0.396 0.2084 -0.6682 -2.6397 18987TIP3 H213536 6.259 8.967 0.336 -0.7253 0.9380 0.3754 18988TIP3 OH213537 5.225 2.501 1.804 0.5291 -0.0164 -0.5750 18988TIP3 H113538 5.215 2.593 1.826 -0.0314 -0.3593 0.7180 18988TIP3 H213539 5.319 2.484 1.812 0.5932 0.3729 -0.4860 18989TIP3 OH213540 5.742 9.145 11.222 0.6291 0.4143 1.1264 18989TIP3 H113541 5.750 9.049 11.215 -1.2171 0.2213 1.1374 18989TIP3 H213542 5.808 9.178 11.161 2.1756 -0.8090 2.0326 18990TIP3 OH213543 8.075 2.492 0.009 -0.2373 -0.5528 0.1107 18990TIP3 H113544 8.060 2.402 0.040 -0.2459 -0.0579 1.6125 18990TIP3 H213545 8.170 2.504 0.017 -0.1433 -0.6635 -0.7848 18991TIP3 OH213546 10.417 7.962 0.978 0.9897 -0.0710 -0.5298 18991TIP3 H113547 10.324 7.945 0.963 0.5211 1.8079 0.0458 18991TIP3 H213548 10.446 7.890 1.035 0.3987 -1.7466 -2.2480 18992TIP3 OH213549 10.651 0.305 4.342 -0.3018 0.1102 0.4089 18992TIP3 H113550 10.632 0.398 4.331 0.8813 0.4887 1.3672 18992TIP3 H213551 10.626 0.286 4.432 -0.2417 -0.4373 0.3158 18993TIP3 OH213552 2.700 5.408 12.055 0.4646 0.8068 -0.4461 18993TIP3 H113553 2.643 5.372 12.123 -0.3892 0.9749 -1.0571 18993TIP3 H213554 2.785 5.418 12.097 -0.3915 2.2606 1.0378 18994TIP3 OH213555 7.650 0.858 5.161 0.3258 -0.0043 0.3052 18994TIP3 H113556 7.737 0.817 5.161 0.5224 0.4013 -0.0328 18994TIP3 H213557 7.616 0.841 5.073 -0.3204 -0.9392 0.7172 18995TIP3 OH213558 7.724 4.601 0.263 0.4636 0.1437 0.1092 18995TIP3 H113559 7.639 4.643 0.275 0.9048 0.8659 0.8083 18995TIP3 H213560 7.711 4.511 0.292 -0.2204 0.0833 -0.3794 18996TIP3 OH213561 10.938 6.249 3.081 0.0054 -0.1974 0.3181 18996TIP3 H113562 10.947 6.344 3.080 2.4617 -0.3429 1.1143 18996TIP3 H213563 10.994 6.218 3.010 -0.3851 -1.0769 0.3773 18997TIP3 OH213564 6.780 8.868 0.993 -0.6029 0.2097 -0.1160 18997TIP3 H113565 6.752 8.959 1.002 0.1405 0.5151 -0.7225 18997TIP3 H213566 6.776 8.852 0.898 1.2445 0.2772 -0.2302 18998TIP3 OH213567 4.345 0.049 3.337 -0.0898 -0.0029 0.1672 18998TIP3 H113568 4.416 -0.005 3.302 1.7678 0.0289 3.4982 18998TIP3 H213569 4.373 0.139 3.322 0.2562 0.0034 0.7908 18999TIP3 OH213570 4.627 6.777 1.636 -0.2428 -0.4426 -0.6747 18999TIP3 H113571 4.715 6.792 1.670 -0.7834 0.4614 0.3978 18999TIP3 H213572 4.637 6.707 1.571 1.0761 -1.1251 0.2327 19000TIP3 OH213573 9.361 5.421 0.984 0.1033 0.6368 -0.3694 19000TIP3 H113574 9.349 5.332 0.950 0.4691 0.9319 -1.3083 19000TIP3 H213575 9.419 5.463 0.920 -0.5542 1.7395 -0.2567 19001TIP3 OH213576 1.315 7.791 12.708 0.2506 -0.2571 -0.1278 19001TIP3 H113577 1.321 7.846 12.786 -0.2055 -0.6809 0.2168 19001TIP3 H213578 1.263 7.715 12.737 -0.6819 -0.0077 -1.0758 19002TIP3 OH213579 1.703 3.049 4.021 -0.2720 -0.4287 0.0175 19002TIP3 H113580 1.616 3.044 4.059 -1.7470 4.0434 -2.1468 19002TIP3 H213581 1.761 3.066 4.095 -1.6925 -0.4901 1.1772 19003TIP3 OH213582 9.749 8.099 1.431 -0.2971 0.4094 -0.5668 19003TIP3 H113583 9.845 8.101 1.431 -0.2801 0.3103 -1.5281 19003TIP3 H213584 9.727 8.016 1.473 -0.0639 1.7326 2.4276 19004TIP3 OH213585 1.397 2.672 12.506 -0.5937 -0.2716 -0.3171 19004TIP3 H113586 1.490 2.651 12.504 -0.6038 -0.5318 0.8550 19004TIP3 H213587 1.355 2.599 12.460 -0.0749 1.1607 -3.2930 19005TIP3 OH213588 0.823 0.965 2.129 -0.7452 0.2220 -0.2191 19005TIP3 H113589 0.803 1.058 2.132 0.2624 0.5854 -2.4572 19005TIP3 H213590 0.746 0.922 2.166 -1.2205 1.9179 0.8448 19006TIP3 OH213591 7.287 6.293 2.355 0.2050 -0.0043 -0.0006 19006TIP3 H113592 7.371 6.251 2.377 1.6831 2.7973 0.1810 19006TIP3 H213593 7.265 6.259 2.269 1.3910 -0.9767 0.0470 19007TIP3 OH213594 7.021 9.677 0.226 0.0075 0.0312 -0.3041 19007TIP3 H113595 7.038 9.598 0.175 0.7093 -0.3782 0.5194 19007TIP3 H213596 7.108 9.713 0.243 -0.3136 0.9962 -0.6867 19008TIP3 OH213597 0.337 2.879 0.147 -0.2146 -0.1145 -0.6494 19008TIP3 H113598 0.418 2.922 0.120 -0.1549 0.1773 -0.0182 19008TIP3 H213599 0.353 2.851 0.237 -0.1296 -1.7732 -1.1417 19009TIP3 OH213600 5.407 10.979 9.777 0.0567 0.4922 0.6100 19009TIP3 H113601 5.342 10.993 9.846 -0.0450 -2.0841 1.1411 19009TIP3 H213602 5.430 10.886 9.784 0.5575 0.2875 -2.3967 19010TIP3 OH213603 11.112 0.004 4.156 0.5414 -0.5596 -0.0607 19010TIP3 H113604 11.145 0.064 4.090 0.1629 -1.3951 -1.0346 19010TIP3 H213605 11.188 -0.048 4.182 1.0585 0.8479 1.3940 19011TIP3 OH213606 10.544 7.733 12.502 -0.1687 0.5888 -0.0838 19011TIP3 H113607 10.493 7.767 12.429 -0.3599 0.1561 -0.1585 19011TIP3 H213608 10.480 7.712 12.570 -0.0646 0.3458 -0.0563 19012TIP3 OH213609 7.867 10.090 2.928 -0.7278 0.0717 0.0469 19012TIP3 H113610 7.887 10.016 2.987 -2.0195 0.3456 0.8565 19012TIP3 H213611 7.825 10.049 2.853 0.6205 -0.2426 -0.5748 19013TIP3 OH213612 10.688 3.830 0.502 0.4664 -0.0262 0.4581 19013TIP3 H113613 10.597 3.825 0.530 0.5668 0.0356 0.7940 19013TIP3 H213614 10.720 3.740 0.510 1.0500 0.3132 2.4184 19014TIP3 OH213615 10.160 5.752 9.673 -0.0090 -0.4890 0.2772 19014TIP3 H113616 10.232 5.692 9.656 1.6040 0.7914 2.0584 19014TIP3 H213617 10.117 5.715 9.750 -1.0396 -1.0297 -0.5390 19015TIP3 OH213618 10.215 10.099 1.360 0.2665 -0.2305 0.3603 19015TIP3 H113619 10.236 10.070 1.271 -0.6591 0.9243 -0.2654 19015TIP3 H213620 10.119 10.101 1.362 0.2340 2.8341 0.2841 19016TIP3 OH213621 7.504 4.254 1.884 -0.0713 0.4558 0.5348 19016TIP3 H113622 7.477 4.170 1.847 0.2591 0.7026 -0.2857 19016TIP3 H213623 7.583 4.233 1.935 0.5423 0.3953 -0.4003 19017TIP3 OH213624 1.503 9.572 10.674 0.8950 -0.4047 -0.1729 19017TIP3 H113625 1.595 9.549 10.682 1.0852 -0.5187 -2.2356 19017TIP3 H213626 1.458 9.489 10.658 0.6839 -0.1572 -0.9053 19018TIP3 OH213627 9.568 3.869 9.357 0.0504 -0.6888 0.2020 19018TIP3 H113628 9.506 3.796 9.360 -0.5775 -0.2546 -1.1565 19018TIP3 H213629 9.512 3.947 9.356 0.6404 -0.2625 -0.4030 19019TIP3 OH213630 2.821 8.708 3.346 -0.5401 -0.1160 0.7175 19019TIP3 H113631 2.870 8.646 3.401 -2.1856 -1.7664 0.4146 19019TIP3 H213632 2.855 8.694 3.258 0.7628 1.1983 0.9474 19020TIP3 OH213633 9.775 10.013 13.030 0.3618 -0.1481 0.2210 19020TIP3 H113634 9.854 10.020 13.083 -0.5196 -0.1699 1.5756 19020TIP3 H213635 9.712 10.072 13.072 -1.2789 -2.2815 0.9298 19021TIP3 OH213636 7.863 9.632 11.344 -0.5263 -0.3148 0.4110 19021TIP3 H113637 7.901 9.716 11.320 0.8855 -0.2527 2.5228 19021TIP3 H213638 7.848 9.587 11.261 -3.8208 2.9297 -1.0068 19022TIP3 OH213639 1.462 9.240 2.046 -0.6848 0.0380 0.4991 19022TIP3 H113640 1.502 9.310 1.994 -0.4239 0.5580 1.3824 19022TIP3 H213641 1.534 9.200 2.094 -1.1257 0.7424 1.8205 19023TIP3 OH213642 10.898 0.926 13.040 -0.2175 0.1231 0.0043 19023TIP3 H113643 10.951 0.956 12.967 -0.9134 -5.0320 -3.1131 19023TIP3 H213644 10.809 0.951 13.017 -0.3002 -0.4293 -0.2764 19024TIP3 OH213645 10.973 3.719 1.533 -0.0334 -0.1586 0.3049 19024TIP3 H113646 11.010 3.711 1.445 0.1764 -0.3288 0.4060 19024TIP3 H213647 10.915 3.643 1.542 -0.9808 0.5054 -0.1215 19025TIP3 OH213648 4.494 0.989 10.777 0.1505 0.2499 -0.2853 19025TIP3 H113649 4.531 0.909 10.815 1.0156 -0.5104 -2.4979 19025TIP3 H213650 4.511 1.057 10.842 1.5106 -0.9330 0.6772 19026TIP3 OH213651 6.467 2.997 4.429 0.5178 1.0275 0.3753 19026TIP3 H113652 6.434 2.988 4.340 0.0446 1.2620 0.5180 19026TIP3 H213653 6.458 3.091 4.448 -0.3017 0.8314 1.0068 19027TIP3 OH213654 1.864 8.350 0.303 0.1403 0.4459 -0.0835 19027TIP3 H113655 1.883 8.400 0.384 -0.5305 -1.9671 1.6695 19027TIP3 H213656 1.770 8.361 0.290 -0.5150 -2.0808 1.6970 19028TIP3 OH213657 6.845 9.602 12.867 0.4523 0.3539 -0.0920 19028TIP3 H113658 6.937 9.625 12.857 0.3867 -0.0722 -2.1255 19028TIP3 H213659 6.804 9.632 12.786 -1.2038 0.4718 0.7434 19029TIP3 OH213660 3.389 7.274 8.701 -0.3421 0.0070 -0.1995 19029TIP3 H113661 3.384 7.189 8.657 1.1720 1.0241 -2.5151 19029TIP3 H213662 3.354 7.336 8.637 1.7827 1.5425 0.0208 19030TIP3 OH213663 11.476 6.425 3.533 -0.6422 -0.3154 -0.3255 19030TIP3 H113664 11.491 6.464 3.446 0.0295 1.1683 0.4193 19030TIP3 H213665 11.386 6.451 3.554 -0.2476 0.7431 0.1036 19031TIP3 OH213666 6.836 10.802 9.144 0.2164 0.4519 0.1369 19031TIP3 H113667 6.864 10.894 9.146 0.5286 0.3619 -0.1183 19031TIP3 H213668 6.804 10.788 9.055 2.3176 -0.3179 -0.5622 19032TIP3 OH213669 6.211 10.430 3.746 0.1814 0.1389 0.1225 19032TIP3 H113670 6.146 10.362 3.731 -1.3361 1.5373 0.1469 19032TIP3 H213671 6.253 10.442 3.661 0.0127 -0.3720 -0.0356 19033TIP3 OH213672 0.101 7.463 0.826 0.3734 -0.3882 0.0986 19033TIP3 H113673 0.123 7.379 0.866 0.6003 0.3128 1.5050 19033TIP3 H213674 0.085 7.522 0.900 1.0810 1.0419 -0.8360 19034TIP3 OH213675 9.478 8.039 11.991 -0.1340 -0.4761 0.8762 19034TIP3 H113676 9.450 7.967 11.935 2.3151 -0.5999 -0.3230 19034TIP3 H213677 9.566 8.014 12.020 0.2091 1.4010 1.5798 19035TIP3 OH213678 9.061 7.623 12.293 -0.1749 -0.6296 -0.3274 19035TIP3 H113679 9.073 7.717 12.302 -2.2428 -0.3757 0.4688 19035TIP3 H213680 9.086 7.587 12.379 0.8354 -0.8430 -0.7051 19036TIP3 OH213681 10.271 3.472 1.069 0.7088 0.1369 -0.7847 19036TIP3 H113682 10.213 3.440 1.000 2.0059 -2.0236 -1.0025 19036TIP3 H213683 10.279 3.398 1.130 1.3278 1.2184 0.5085 19037TIP3 OH213684 6.286 10.976 2.120 0.2938 0.6337 -0.0204 19037TIP3 H113685 6.251 11.054 2.077 -4.0667 -1.3386 -0.5907 19037TIP3 H213686 6.270 10.905 2.057 2.5512 -1.0113 1.1233 19038TIP3 OH213687 4.781 2.688 3.140 0.4747 0.3028 -0.2063 19038TIP3 H113688 4.837 2.747 3.089 1.5116 -0.0373 0.5065 19038TIP3 H213689 4.816 2.601 3.123 -0.0102 0.0534 0.0455 19039TIP3 OH213690 9.796 6.766 1.939 -0.6956 -0.2948 0.4785 19039TIP3 H113691 9.807 6.853 1.900 -1.8030 0.0710 0.9384 19039TIP3 H213692 9.802 6.706 1.865 0.9344 0.0821 0.2610 19040TIP3 OH213693 7.606 10.849 0.971 -0.3947 -0.3948 -0.1692 19040TIP3 H113694 7.615 10.758 0.999 -0.3278 0.0305 1.2914 19040TIP3 H213695 7.695 10.881 0.965 -0.4425 -0.2242 0.0315 19041TIP3 OH213696 11.331 5.583 10.898 0.3542 0.3408 0.1971 19041TIP3 H113697 11.282 5.580 10.980 -0.3800 -1.4322 -0.2631 19041TIP3 H213698 11.264 5.579 10.830 1.0523 -1.1586 -0.4505 19042TIP3 OH213699 2.599 6.668 10.295 0.5079 -0.3336 -0.5214 19042TIP3 H113700 2.669 6.657 10.231 -1.1978 -0.7014 -2.4250 19042TIP3 H213701 2.523 6.624 10.256 -0.1981 -2.2023 2.5770 19043TIP3 OH213702 0.923 9.005 10.942 0.4105 -0.1681 -0.7136 19043TIP3 H113703 0.836 8.965 10.937 -0.5533 1.5360 1.1981 19043TIP3 H213704 0.913 9.091 10.902 0.5740 0.9544 1.5272 19044TIP3 OH213705 11.669 1.909 2.676 -0.4066 0.5304 -0.3692 19044TIP3 H113706 11.655 2.003 2.692 -1.1940 0.5615 -1.1902 19044TIP3 H213707 11.741 1.906 2.614 -0.9948 0.6442 -1.0728 19045TIP3 OH213708 6.468 3.894 13.183 0.3118 -0.3092 0.4320 19045TIP3 H113709 6.422 3.810 13.176 0.8840 -0.6326 0.4226 19045TIP3 H213710 6.423 3.952 13.122 0.8731 -1.0646 -0.7345 19046TIP3 OH213711 2.113 11.115 10.322 -0.1676 -0.4544 -0.0686 19046TIP3 H113712 2.149 11.186 10.376 0.7154 -0.4710 -0.6126 19046TIP3 H213713 2.057 11.066 10.382 -0.7970 0.6933 0.3178 19047TIP3 OH213714 0.498 11.158 0.501 -0.3681 -0.3451 0.6537 19047TIP3 H113715 0.430 11.216 0.466 0.3535 -0.4184 -0.9239 19047TIP3 H213716 0.559 11.217 0.545 -0.5159 -0.0898 0.5190 19048TIP3 OH213717 3.741 6.148 11.280 0.1068 -0.2215 0.1982 19048TIP3 H113718 3.724 6.061 11.316 -0.7915 0.1704 0.7628 19048TIP3 H213719 3.681 6.154 11.205 0.1987 -0.0973 0.1355 19049TIP3 OH213720 8.961 1.713 13.128 -0.4453 -0.2983 -0.0057 19049TIP3 H113721 8.954 1.648 13.057 1.0330 -1.9948 1.2875 19049TIP3 H213722 9.024 1.777 13.096 0.5991 -1.3263 -0.1062 19050TIP3 OH213723 4.316 3.208 12.198 -0.7658 0.0493 0.4093 19050TIP3 H113724 4.355 3.295 12.187 -0.1879 -0.2512 0.1010 19050TIP3 H213725 4.312 3.172 12.110 -0.1403 -0.6093 0.6430 19051TIP3 OH213726 11.027 5.327 12.245 0.2306 0.6641 0.4624 19051TIP3 H113727 11.010 5.288 12.159 0.3924 -1.4869 1.3414 19051TIP3 H213728 10.944 5.316 12.293 0.6487 0.2721 1.1182 19052TIP3 OH213729 11.707 10.627 12.018 0.1653 0.4662 0.0548 19052TIP3 H113730 11.752 10.669 11.945 0.1693 0.9573 0.3338 19052TIP3 H213731 11.761 10.551 12.040 0.8122 0.9974 0.3257 19053TIP3 OH213732 8.691 9.110 12.762 -0.7975 0.4792 0.4739 19053TIP3 H113733 8.678 9.016 12.752 -0.5426 0.3610 1.1839 19053TIP3 H213734 8.641 9.133 12.840 0.0424 0.7217 0.9556 19054TIP3 OH213735 7.717 2.697 12.490 0.4026 -0.0637 0.2952 19054TIP3 H113736 7.794 2.711 12.545 -0.9535 0.5335 2.1355 19054TIP3 H213737 7.647 2.675 12.551 -1.3004 1.0413 -1.1493 19055TIP3 OH213738 11.527 2.277 10.316 -0.0245 -0.6302 -0.3835 19055TIP3 H113739 11.484 2.247 10.396 0.1234 2.1933 0.8818 19055TIP3 H213740 11.601 2.217 10.304 0.4994 -0.5907 2.1553 19056TIP3 OH213741 1.595 0.046 8.428 0.1699 -0.2150 -0.1980 19056TIP3 H113742 1.503 0.061 8.404 -0.2319 -2.3320 -0.1182 19056TIP3 H213743 1.642 0.047 8.345 0.1262 1.0026 -0.2290 19057TIP3 OH213744 10.077 8.806 12.213 -0.1836 0.4436 -0.3214 19057TIP3 H113745 10.060 8.737 12.149 -1.0936 0.9195 -0.6164 19057TIP3 H213746 10.028 8.881 12.180 -0.1529 0.8811 0.6050 19058TIP3 OH213747 4.279 2.746 0.694 0.0726 0.4049 -0.6840 19058TIP3 H113748 4.329 2.678 0.739 -0.4913 0.3736 -0.0994 19058TIP3 H213749 4.202 2.761 0.749 1.1507 2.9541 0.2642 19059TIP3 OH213750 4.517 9.367 2.831 0.3606 -0.2028 0.3974 19059TIP3 H113751 4.572 9.415 2.893 1.0658 0.2619 -0.5414 19059TIP3 H213752 4.430 9.405 2.840 1.1967 2.3543 -1.3410 19060TIP3 OH213753 4.094 8.597 10.648 0.1178 -0.6345 0.0321 19060TIP3 H113754 4.001 8.618 10.649 0.2092 0.2067 -2.2144 19060TIP3 H213755 4.111 8.558 10.734 -2.5246 -1.9039 0.0832 19061TIP3 OH213756 11.499 5.297 12.536 0.2643 -0.1237 -0.5118 19061TIP3 H113757 11.486 5.369 12.598 2.3008 -1.0624 1.1457 19061TIP3 H213758 11.413 5.283 12.496 -0.9327 1.1084 1.4847 19062TIP3 OH213759 11.111 4.625 2.569 0.2233 0.6833 0.0554 19062TIP3 H113760 11.104 4.635 2.474 0.3583 1.6555 0.1342 19062TIP3 H213761 11.206 4.621 2.586 0.2954 2.2683 0.2754 19063TIP3 OH213762 9.003 1.177 4.315 0.4141 0.3143 -0.2169 19063TIP3 H113763 8.945 1.253 4.314 -1.5900 -1.1071 -2.3829 19063TIP3 H213764 9.057 1.189 4.393 -1.0767 2.9905 0.5265 19064TIP3 OH213765 9.055 4.722 0.781 0.1051 -0.7268 0.7328 19064TIP3 H113766 9.002 4.796 0.811 0.6960 -0.5848 1.4633 19064TIP3 H213767 9.118 4.761 0.720 -0.9359 -0.9769 -0.5464 19065TIP3 OH213768 5.224 7.552 0.591 -0.4686 0.3944 0.6010 19065TIP3 H113769 5.277 7.489 0.641 -0.0044 0.5442 0.3095 19065TIP3 H213770 5.170 7.595 0.656 0.1216 0.5779 0.9778 19066TIP3 OH213771 4.782 0.702 4.724 0.7330 0.3944 0.2145 19066TIP3 H113772 4.761 0.646 4.799 0.5641 0.3370 0.1254 19066TIP3 H213773 4.843 0.650 4.672 -0.0509 -0.0395 -0.2880 19067TIP3 OH213774 11.544 2.201 10.613 0.0137 0.7486 -0.4316 19067TIP3 H113775 11.512 2.113 10.596 0.9635 0.0373 1.2703 19067TIP3 H213776 11.638 2.192 10.623 0.1215 1.9547 -0.1495 19068TIP3 OH213777 1.499 5.130 12.130 -0.5213 0.2227 0.2293 19068TIP3 H113778 1.528 5.049 12.171 -0.4795 -0.1026 -0.4267 19068TIP3 H213779 1.574 5.161 12.080 -0.7195 0.3469 0.0017 19069TIP3 OH213780 7.057 4.141 8.806 -0.4093 -0.2277 0.6620 19069TIP3 H113781 7.086 4.231 8.822 -0.8255 0.1516 -0.6229 19069TIP3 H213782 7.107 4.113 8.730 -1.3253 -0.5651 0.1666 19070TIP3 OH213783 6.254 11.056 3.074 -0.1158 -0.1115 -0.2755 19070TIP3 H113784 6.182 10.993 3.072 0.4798 -0.8442 0.5136 19070TIP3 H213785 6.252 11.099 2.989 -2.3629 0.8851 0.2079 19071TIP3 OH213786 8.877 0.494 10.233 -0.2851 -0.5253 0.7658 19071TIP3 H113787 8.969 0.466 10.236 -0.2561 -0.3408 2.4368 19071TIP3 H213788 8.827 0.412 10.229 -0.0714 -0.6285 -0.0657 19072TIP3 OH213789 0.499 6.629 8.523 0.2589 -0.5790 0.4029 19072TIP3 H113790 0.525 6.655 8.612 -2.2063 0.9166 0.7650 19072TIP3 H213791 0.408 6.655 8.516 0.2015 -1.2520 -2.3935 19073TIP3 OH213792 0.591 7.234 2.102 0.0237 -0.6196 0.4719 19073TIP3 H113793 0.630 7.279 2.026 -0.4091 -2.4913 -0.9141 19073TIP3 H213794 0.659 7.238 2.169 0.0859 1.8730 0.3699 19074TIP3 OH213795 11.194 1.368 3.704 0.7994 -0.3629 0.4162 19074TIP3 H113796 11.101 1.371 3.727 1.0392 1.2117 1.3327 19074TIP3 H213797 11.236 1.330 3.781 1.0514 0.0651 0.4874 19075TIP3 OH213798 9.713 9.708 11.273 0.1650 -0.4027 -0.6750 19075TIP3 H113799 9.727 9.629 11.221 -1.1265 0.1976 -2.0058 19075TIP3 H213800 9.729 9.780 11.211 0.0167 0.3508 0.1491 19076TIP3 OH213801 8.215 0.501 2.863 -0.0908 -0.4372 -0.2352 19076TIP3 H113802 8.239 0.413 2.892 -0.3238 -0.5986 -0.5242 19076TIP3 H213803 8.219 0.555 2.942 2.6830 -0.1379 -0.4821 19077TIP3 OH213804 9.914 4.260 1.653 -0.0312 0.8562 -0.0193 19077TIP3 H113805 9.988 4.234 1.599 0.1910 2.7917 -0.7510 19077TIP3 H213806 9.841 4.208 1.620 0.4654 0.7809 -1.0451 19078TIP3 OH213807 4.024 8.679 9.151 -0.3075 -0.0572 -0.2147 19078TIP3 H113808 3.936 8.652 9.124 -1.0445 2.0606 -0.1657 19078TIP3 H213809 4.033 8.645 9.240 -0.9770 -0.5198 -0.3166 19079TIP3 OH213810 11.634 6.706 8.145 0.2596 -0.0774 -0.3151 19079TIP3 H113811 11.676 6.718 8.230 -0.2862 -1.5344 0.1941 19079TIP3 H213812 11.675 6.628 8.108 -1.3611 -1.0597 -0.1642 19080TIP3 OH213813 2.969 4.107 0.343 -0.3134 -0.5214 -0.5670 19080TIP3 H113814 3.016 4.173 0.393 -1.2693 -0.5027 0.3218 19080TIP3 H213815 2.896 4.081 0.399 0.2652 -2.6413 -0.6991 19081TIP3 OH213816 4.658 7.924 1.070 -0.9407 -0.4882 0.1004 19081TIP3 H113817 4.656 7.832 1.042 1.3663 -0.4167 -0.4418 19081TIP3 H213818 4.739 7.932 1.120 -0.5200 1.5087 -0.8283 19082TIP3 OH213819 3.151 6.147 12.482 0.5529 -0.0249 0.1795 19082TIP3 H113820 3.190 6.210 12.543 -1.1427 0.9935 0.2742 19082TIP3 H213821 3.105 6.201 12.418 -0.2075 -1.1476 -0.2451 19083TIP3 OH213822 10.305 3.153 2.574 0.5615 0.4233 0.0071 19083TIP3 H113823 10.366 3.088 2.610 0.3576 0.0429 -0.3309 19083TIP3 H213824 10.220 3.108 2.572 0.2752 0.9276 0.4131 19084TIP3 OH213825 9.401 5.920 8.026 -0.2149 0.0064 0.5399 19084TIP3 H113826 9.354 5.892 7.947 0.3668 -2.1019 0.8638 19084TIP3 H213827 9.333 5.936 8.091 -0.6365 0.5864 -0.0351 19085TIP3 OH213828 4.531 3.950 9.374 0.3533 0.0220 0.7896 19085TIP3 H113829 4.498 3.863 9.398 -1.0905 0.3107 -0.0470 19085TIP3 H213830 4.516 3.956 9.280 1.3455 0.8204 0.6680 19086TIP3 OH213831 2.348 0.589 2.567 0.0209 0.5407 -0.3882 19086TIP3 H113832 2.336 0.604 2.660 2.5266 -0.4459 0.1738 19086TIP3 H213833 2.375 0.674 2.532 0.0778 0.6734 -0.0200 19087TIP3 OH213834 2.489 11.006 11.165 -0.2910 0.3019 -0.5127 19087TIP3 H113835 2.405 11.044 11.190 -0.5025 -0.5734 0.1658 19087TIP3 H213836 2.467 10.931 11.110 -0.0878 -1.0295 1.1127 19088TIP3 OH213837 8.408 11.192 12.755 -1.2006 0.2311 0.1497 19088TIP3 H113838 8.496 11.187 12.717 -1.5412 1.5171 -0.9002 19088TIP3 H213839 8.403 11.117 12.814 1.1438 0.9499 1.3962 19089TIP3 OH213840 1.984 7.246 9.207 0.4305 -0.6861 0.0625 19089TIP3 H113841 1.952 7.237 9.118 0.5001 4.2622 -0.7340 19089TIP3 H213842 2.076 7.272 9.197 0.3079 0.4551 1.4986 19090TIP3 OH213843 6.626 6.014 8.612 -0.3590 -0.0780 -0.3844 19090TIP3 H113844 6.561 6.044 8.676 -0.7185 -0.0947 -0.7368 19090TIP3 H213845 6.581 6.019 8.528 -0.0602 -0.5478 -0.5778 19091TIP3 OH213846 11.701 8.635 8.462 0.0232 0.4650 -0.5387 19091TIP3 H113847 11.793 8.660 8.453 0.3908 -0.1652 1.0555 19091TIP3 H213848 11.682 8.647 8.555 -1.6674 1.0392 -0.9239 19092TIP3 OH213849 11.479 7.493 2.584 -0.2565 -0.1847 0.1691 19092TIP3 H113850 11.492 7.540 2.502 2.9819 0.2651 0.7807 19092TIP3 H213851 11.416 7.545 2.633 0.0364 1.1707 -0.8516 19093TIP3 OH213852 11.331 7.490 1.287 -0.2776 0.2049 -0.2758 19093TIP3 H113853 11.336 7.561 1.350 0.9050 0.3681 -0.5394 19093TIP3 H213854 11.315 7.533 1.203 1.4925 0.2677 -0.6059 19094TIP3 OH213855 11.391 0.149 4.391 0.1445 0.3503 -0.2563 19094TIP3 H113856 11.398 0.237 4.354 -1.1687 0.7529 0.3922 19094TIP3 H213857 11.408 0.161 4.484 2.1996 -0.4671 -0.4771 19095TIP3 OH213858 7.996 3.432 4.314 -0.0100 0.4653 0.0435 19095TIP3 H113859 8.017 3.395 4.228 -1.3197 -1.7025 0.5793 19095TIP3 H213860 8.039 3.518 4.314 1.4406 -0.1696 -2.1046 19096TIP3 OH213861 6.776 2.691 10.007 0.0626 -0.2038 -0.3880 19096TIP3 H113862 6.710 2.641 10.056 0.6121 -1.6275 -1.0369 19096TIP3 H213863 6.757 2.671 9.915 0.6882 0.3061 -0.6286 19097TIP3 OH213864 7.322 9.273 12.612 0.0870 0.3282 -1.0317 19097TIP3 H113865 7.268 9.213 12.561 0.6467 -0.7667 -0.3809 19097TIP3 H213866 7.412 9.257 12.582 0.1791 1.3876 -1.3709 19098TIP3 OH213867 8.720 0.281 4.648 0.1488 -0.3989 0.3176 19098TIP3 H113868 8.696 0.198 4.605 1.5800 -0.6450 -0.0511 19098TIP3 H213869 8.637 0.328 4.656 -0.5500 -1.4613 -0.3465 19099TIP3 OH213870 1.192 3.214 2.434 0.3576 -0.0277 -0.4578 19099TIP3 H113871 1.229 3.130 2.460 -0.9937 -0.7465 -0.7296 19099TIP3 H213872 1.144 3.195 2.353 -1.1002 0.6875 0.2026 19100TIP3 OH213873 1.029 9.571 10.591 0.0893 0.4016 0.7754 19100TIP3 H113874 1.102 9.624 10.559 0.7999 -0.4657 0.9180 19100TIP3 H213875 1.016 9.601 10.681 -1.1522 2.0395 0.0885 19101TIP3 OH213876 8.879 9.096 0.997 0.6128 0.5352 -0.0593 19101TIP3 H113877 8.871 9.191 1.008 -2.0317 0.3063 0.5634 19101TIP3 H213878 8.850 9.080 0.908 -0.3741 0.1925 0.3155 19102TIP3 OH213879 2.075 3.465 1.755 0.7843 0.2316 0.4142 19102TIP3 H113880 2.002 3.475 1.816 1.0643 2.1927 0.4798 19102TIP3 H213881 2.043 3.501 1.672 1.7123 1.3119 0.4955 19103TIP3 OH213882 7.341 4.473 2.229 -0.1473 0.2072 0.6849 19103TIP3 H113883 7.359 4.548 2.286 -0.5532 -0.4358 1.6840 19103TIP3 H213884 7.382 4.496 2.146 1.5080 0.6588 1.5841 19104TIP3 OH213885 7.208 8.533 4.710 0.0452 -0.0286 -0.0572 19104TIP3 H113886 7.294 8.511 4.746 -0.2840 0.2394 0.9232 19104TIP3 H213887 7.191 8.465 4.645 0.6738 -0.5246 0.2822 19105TIP3 OH213888 11.637 9.324 4.679 0.9568 0.1937 -0.1300 19105TIP3 H113889 11.703 9.329 4.748 0.1859 -0.1817 0.6633 19105TIP3 H213890 11.655 9.241 4.635 0.4053 -0.4189 0.7544 19106TIP3 OH213891 3.996 1.265 11.180 -0.3833 -0.8791 -0.1008 19106TIP3 H113892 3.932 1.318 11.227 0.8476 1.8078 -1.2459 19106TIP3 H213893 3.991 1.296 11.090 1.7358 -1.3805 -0.4425 19107TIP3 OH213894 3.492 6.409 10.464 -0.5024 -0.2861 -0.0595 19107TIP3 H113895 3.454 6.496 10.479 1.3717 0.6201 -0.2289 19107TIP3 H213896 3.511 6.408 10.370 0.6595 -0.3535 0.1705 19108TIP3 OH213897 8.278 4.375 1.194 -0.5643 0.4014 -0.3724 19108TIP3 H113898 8.273 4.435 1.269 -1.7790 -0.9608 0.7073 19108TIP3 H213899 8.336 4.305 1.223 0.3244 0.6910 -1.3794 19109TIP3 OH213900 0.150 7.831 12.749 -0.2074 0.4900 -0.5972 19109TIP3 H113901 0.159 7.736 12.749 -0.3666 0.4657 -1.3356 19109TIP3 H213902 0.058 7.847 12.730 -0.3153 0.7929 0.1430 19110TIP3 OH213903 8.601 7.279 3.725 -1.1232 -0.2798 -0.1452 19110TIP3 H113904 8.508 7.282 3.747 -0.5656 -0.0633 2.6388 19110TIP3 H213905 8.643 7.239 3.802 1.2615 1.4062 -0.4193 19111TIP3 OH213906 4.909 10.636 4.206 -0.4847 -0.1968 0.1455 19111TIP3 H113907 4.959 10.662 4.128 1.6525 -0.6116 1.3052 19111TIP3 H213908 4.842 10.703 4.215 -1.3405 -0.5742 -2.4985 19112TIP3 OH213909 10.269 1.107 9.741 -0.0976 -0.2375 0.5078 19112TIP3 H113910 10.316 1.036 9.786 1.2832 0.1585 -0.2735 19112TIP3 H213911 10.184 1.110 9.786 0.4067 -1.3148 1.6206 19113TIP3 OH213912 4.279 0.059 11.177 0.2825 -0.5912 -0.3798 19113TIP3 H113913 4.184 0.068 11.181 0.2761 -0.8467 0.0455 19113TIP3 H213914 4.295 0.023 11.089 -0.0723 -1.2271 -0.1979 19114TIP3 OH213915 8.945 10.662 1.914 -0.0787 0.4437 -0.0776 19114TIP3 H113916 8.934 10.729 1.846 -0.7733 -0.1966 -0.6029 19114TIP3 H213917 8.932 10.579 1.869 0.4028 -0.0388 0.6529 19115TIP3 OH213918 5.039 5.379 11.093 0.6703 -0.2937 -0.6663 19115TIP3 H113919 5.029 5.469 11.122 -1.0886 -0.6243 -0.0720 19115TIP3 H213920 4.954 5.356 11.055 0.8564 -1.8703 -0.2307 19116TIP3 OH213921 2.663 4.072 4.385 0.5896 0.4815 -0.5853 19116TIP3 H113922 2.627 4.033 4.465 -1.2638 1.8402 -0.7010 19116TIP3 H213923 2.586 4.104 4.338 1.8146 1.5373 -1.9328 19117TIP3 OH213924 1.008 1.473 9.630 -0.8051 -0.4998 0.2874 19117TIP3 H113925 0.948 1.544 9.654 0.0447 0.8930 -1.4446 19117TIP3 H213926 0.979 1.447 9.542 1.2122 0.4070 -0.7248 19118TIP3 OH213927 8.695 2.115 12.790 0.0627 0.0008 -0.1775 19118TIP3 H113928 8.615 2.162 12.815 -0.7744 -1.9470 1.0458 19118TIP3 H213929 8.741 2.100 12.873 0.3075 -1.3029 -0.5334 19119TIP3 OH213930 8.700 6.444 1.658 0.0599 0.0100 0.5507 19119TIP3 H113931 8.683 6.523 1.710 -0.0725 -0.2935 0.9686 19119TIP3 H213932 8.616 6.399 1.653 -0.3368 0.8459 -1.3231 19120TIP3 OH213933 1.877 9.783 1.587 -0.1927 -0.2757 -0.0389 19120TIP3 H113934 1.784 9.761 1.590 0.1738 -1.9462 0.1249 19120TIP3 H213935 1.881 9.877 1.604 -1.7445 -0.4185 1.2365 19121TIP3 OH213936 9.747 9.391 2.796 0.2376 -0.3034 0.1436 19121TIP3 H113937 9.672 9.444 2.768 -0.1069 0.2414 1.9850 19121TIP3 H213938 9.730 9.372 2.888 2.2312 -0.4127 0.5214 19122TIP3 OH213939 8.431 2.746 1.491 0.6622 -0.1355 0.1826 19122TIP3 H113940 8.369 2.682 1.528 -0.8832 -0.0423 -2.0620 19122TIP3 H213941 8.391 2.831 1.509 0.4693 -0.0426 -0.6322 19123TIP3 OH213942 0.261 3.955 2.002 0.2631 -0.0771 0.4230 19123TIP3 H113943 0.299 3.871 2.025 -0.9516 -1.4038 -2.0025 19123TIP3 H213944 0.336 4.010 1.979 0.9425 -1.7056 -1.4928 19124TIP3 OH213945 1.678 7.891 0.925 -0.2428 0.2583 -0.2137 19124TIP3 H113946 1.655 7.802 0.898 -0.8925 -0.3194 2.0461 19124TIP3 H213947 1.743 7.879 0.994 -1.4279 1.4318 1.1723 19125TIP3 OH213948 10.857 5.584 11.387 -0.2168 -0.1686 0.3421 19125TIP3 H113949 10.810 5.545 11.460 0.3765 -0.4357 0.5852 19125TIP3 H213950 10.947 5.554 11.397 0.6483 2.4596 1.4431 19126TIP3 OH213951 8.432 1.151 4.636 -0.4788 0.0530 -0.1348 19126TIP3 H113952 8.422 1.099 4.716 -1.2927 -0.6742 -0.6939 19126TIP3 H213953 8.422 1.241 4.665 0.6641 -0.1010 0.8092 19127TIP3 OH213954 9.912 2.161 9.384 -0.8081 0.3294 -0.0549 19127TIP3 H113955 9.890 2.144 9.293 3.1425 -2.2660 -0.7927 19127TIP3 H213956 9.975 2.093 9.406 -0.5834 1.6451 4.2581 19128TIP3 OH213957 10.895 2.253 11.710 -0.8205 -0.2321 0.4919 19128TIP3 H113958 10.891 2.299 11.626 -1.7131 -1.4219 -0.1483 19128TIP3 H213959 10.931 2.167 11.689 -0.8829 -0.4825 1.3569 19129TIP3 OH213960 1.679 10.999 0.143 0.5332 0.0793 0.1164 19129TIP3 H113961 1.720 10.940 0.206 0.6792 0.2452 0.1814 19129TIP3 H213962 1.633 11.064 0.196 0.6079 0.1863 0.0521 19130TIP3 OH213963 11.606 4.818 8.593 -0.0165 -0.6917 -0.2674 19130TIP3 H113964 11.694 4.810 8.630 -0.0154 -0.3082 -0.1758 19130TIP3 H213965 11.621 4.838 8.501 -0.0137 -1.1344 -0.3628 19131TIP3 OH213966 6.300 0.889 1.654 -0.0429 0.2010 0.5576 19131TIP3 H113967 6.278 0.971 1.698 -0.8399 0.0375 0.4896 19131TIP3 H213968 6.258 0.821 1.708 1.8466 -0.3166 1.4640 19132TIP3 OH213969 3.874 2.984 4.278 -0.6733 0.0385 0.5927 19132TIP3 H113970 3.820 3.031 4.214 -0.5474 0.1544 0.5706 19132TIP3 H213971 3.890 2.898 4.239 0.8706 0.6989 -0.3407 19133TIP3 OH213972 11.313 2.855 0.364 0.2656 -0.5405 0.8343 19133TIP3 H113973 11.377 2.925 0.369 -0.5156 0.3892 -1.2387 19133TIP3 H213974 11.245 2.888 0.306 -1.6832 -1.8368 2.2425 19134TIP3 OH213975 10.966 0.426 1.487 -0.0244 -0.4453 0.1723 19134TIP3 H113976 10.987 0.513 1.521 2.9768 -1.4089 1.1088 19134TIP3 H213977 10.912 0.386 1.555 -0.4180 0.2571 0.2782 19135TIP3 OH213978 6.136 8.668 9.942 0.5791 0.1348 -0.1919 19135TIP3 H113979 6.052 8.676 9.987 -0.0942 -0.0896 -1.3682 19135TIP3 H213980 6.158 8.575 9.949 -0.0550 -0.1136 -1.1929 19136TIP3 OH213981 7.271 9.922 12.738 -0.9738 -0.3451 0.3306 19136TIP3 H113982 7.276 10.017 12.746 -2.8074 -0.3854 3.5356 19136TIP3 H213983 7.187 9.906 12.694 -0.9810 -0.4978 0.3994 19137TIP3 OH213984 2.929 1.907 10.053 -0.1674 -0.1365 -0.1913 19137TIP3 H113985 2.866 1.932 10.121 -0.3932 2.1768 -1.1633 19137TIP3 H213986 2.891 1.829 10.013 -1.0203 -0.3826 1.0338 19138TIP3 OH213987 2.923 0.617 0.663 -0.3734 0.4227 -0.2019 19138TIP3 H113988 2.881 0.572 0.736 -0.1698 1.4430 0.5725 19138TIP3 H213989 2.854 0.623 0.596 -0.3769 -1.0678 -0.3617 19139TIP3 OH213990 5.972 0.903 10.466 -0.1850 -0.2063 0.0523 19139TIP3 H113991 6.055 0.937 10.501 -0.4660 -0.2306 0.7632 19139TIP3 H213992 5.905 0.962 10.501 -0.3148 1.0888 -2.2083 19140TIP3 OH213993 8.254 10.396 1.474 -0.2678 -0.6086 -0.4400 19140TIP3 H113994 8.282 10.306 1.490 -1.1084 -0.5191 1.9633 19140TIP3 H213995 8.169 10.388 1.430 0.5214 -0.9205 -1.9826 19141TIP3 OH213996 9.127 2.851 11.321 0.0364 0.2012 0.2218 19141TIP3 H113997 9.080 2.791 11.378 2.1119 -1.2087 0.5444 19141TIP3 H213998 9.218 2.822 11.324 0.8381 2.3095 -0.9977 19142TIP3 OH213999 2.370 2.331 11.820 0.7340 -0.5503 0.0402 19142TIP3 H114000 2.279 2.303 11.807 0.8336 -0.7410 -0.2418 19142TIP3 H214001 2.386 2.315 11.913 0.5346 -0.6827 0.0531 19143TIP3 OH214002 9.400 5.117 9.052 -0.0850 -0.0991 0.0706 19143TIP3 H114003 9.390 5.212 9.049 -0.9135 -0.1872 -0.0000 19143TIP3 H214004 9.371 5.093 9.140 -1.7881 -0.4920 -0.5637 19144TIP3 OH214005 5.495 8.766 2.507 0.5112 0.6620 -0.1218 19144TIP3 H114006 5.445 8.730 2.433 -1.7085 0.1169 1.5516 19144TIP3 H214007 5.543 8.691 2.542 -0.7040 0.2291 0.6966 19145TIP3 OH214008 4.687 1.803 10.497 0.4249 0.0965 0.2475 19145TIP3 H114009 4.685 1.771 10.587 0.7310 -1.9514 -0.4155 19145TIP3 H214010 4.728 1.732 10.447 -0.3443 0.8959 -1.6210 19146TIP3 OH214011 7.112 11.172 9.418 -0.3128 0.0132 -0.2887 19146TIP3 H114012 7.134 11.262 9.440 -0.8885 -0.0136 0.4399 19146TIP3 H214013 7.196 11.129 9.404 0.0417 0.2692 0.9482 19147TIP3 OH214014 8.889 8.185 8.487 -0.2838 -0.6239 -0.2549 19147TIP3 H114015 8.796 8.185 8.463 -0.6768 1.1194 1.0800 19147TIP3 H214016 8.924 8.263 8.445 0.1925 -0.3721 0.5969 19148TIP3 OH214017 0.683 8.647 8.354 -0.2043 -0.5067 0.4299 19148TIP3 H114018 0.616 8.579 8.341 0.4521 -1.0390 -0.2639 19148TIP3 H214019 0.683 8.696 8.272 0.9980 -1.1896 0.0018 19149TIP3 OH214020 3.514 10.072 11.817 -0.4207 0.1171 0.0354 19149TIP3 H114021 3.474 10.136 11.876 -0.0643 -0.8445 1.3640 19149TIP3 H214022 3.554 10.125 11.748 -1.2548 1.2517 0.3888 19150TIP3 OH214023 7.209 11.273 8.547 0.2746 -0.2378 0.4524 19150TIP3 H114024 7.253 11.239 8.470 0.2542 -0.4145 0.5170 19150TIP3 H214025 7.252 11.356 8.566 1.3740 -0.9468 1.1983 19151TIP3 OH214026 6.145 10.811 9.156 0.5158 -0.0278 -0.3106 19151TIP3 H114027 6.197 10.815 9.236 -0.7194 1.5047 0.4460 19151TIP3 H214028 6.111 10.899 9.144 -0.2245 -0.4893 -1.9411 19152TIP3 OH214029 4.553 9.208 8.928 -0.2247 0.5970 0.0142 19152TIP3 H114030 4.622 9.173 8.984 -1.9850 -0.8871 1.3805 19152TIP3 H214031 4.573 9.172 8.841 -0.4048 -1.6008 0.8221 19153TIP3 OH214032 10.394 10.490 2.718 0.0823 -1.0326 -0.3854 19153TIP3 H114033 10.345 10.439 2.655 -1.4633 1.6419 -1.5062 19153TIP3 H214034 10.332 10.508 2.789 0.6620 -0.9235 0.1071 19154TIP3 OH214035 5.308 4.999 4.239 0.5243 0.1302 0.6586 19154TIP3 H114036 5.304 4.998 4.143 0.0318 -0.9641 0.6852 19154TIP3 H214037 5.381 5.058 4.258 0.4546 0.5817 -0.3798 19155TIP3 OH214038 2.638 9.135 2.969 0.0736 -0.7529 0.3183 19155TIP3 H114039 2.630 9.170 3.057 -0.2505 -0.4358 0.1657 19155TIP3 H214040 2.551 9.148 2.930 0.2672 -0.7207 -0.1077 19156TIP3 OH214041 4.722 7.556 12.359 0.7037 -0.6301 -0.5993 19156TIP3 H114042 4.757 7.553 12.448 0.5810 -0.2239 -0.5345 19156TIP3 H214043 4.728 7.466 12.328 3.1744 -0.3621 -1.1333 19157TIP3 OH214044 7.883 5.621 2.528 0.7019 -0.1098 -0.1334 19157TIP3 H114045 7.826 5.569 2.586 0.2640 -0.6064 -0.9829 19157TIP3 H214046 7.945 5.663 2.587 -1.3557 1.5513 1.0249 19158TIP3 OH214047 10.121 8.072 3.086 0.0711 0.4654 -0.1986 19158TIP3 H114048 10.194 8.133 3.100 1.5586 -1.2778 0.1406 19158TIP3 H214049 10.065 8.083 3.162 -0.0888 1.9173 -0.5145 19159TIP3 OH214050 11.522 0.866 12.537 0.4531 0.0513 0.1664 19159TIP3 H114051 11.562 0.808 12.472 0.5414 1.7182 -1.3484 19159TIP3 H214052 11.435 0.830 12.552 -0.4449 0.8086 -2.6356 19160TIP3 OH214053 3.591 11.341 1.508 0.8174 -0.0338 0.4018 19160TIP3 H114054 3.622 11.327 1.418 -1.5909 -1.2933 -0.3202 19160TIP3 H214055 3.594 11.255 1.548 -0.3413 0.0600 0.7330 19161TIP3 OH214056 1.805 6.722 10.906 0.2639 -0.0412 0.2053 19161TIP3 H114057 1.866 6.781 10.951 -1.8286 1.6721 1.0296 19161TIP3 H214058 1.850 6.638 10.903 2.4146 0.9911 1.2420 19162TIP3 OH214059 9.918 9.803 3.812 0.0247 -0.0158 0.6765 19162TIP3 H114060 9.959 9.759 3.886 -1.6313 0.0023 1.6661 19162TIP3 H214061 9.833 9.831 3.845 -0.8717 -0.1997 -1.3017 19163TIP3 OH214062 8.508 0.539 1.976 0.1810 -0.0974 -0.3174 19163TIP3 H114063 8.463 0.594 2.040 -0.1873 -2.0126 1.1878 19163TIP3 H214064 8.451 0.540 1.899 -0.5585 0.4516 0.2187 19164TIP3 OH214065 4.278 7.420 10.920 -0.4428 -0.3975 0.2014 19164TIP3 H114066 4.341 7.383 10.859 0.0585 1.1938 -0.2970 19164TIP3 H214067 4.319 7.502 10.950 -0.3706 -1.3933 3.1711 19165TIP3 OH214068 9.499 8.270 9.015 -0.0528 -0.2848 0.3657 19165TIP3 H114069 9.512 8.359 8.983 -1.3323 -0.0968 0.3278 19165TIP3 H214070 9.562 8.261 9.087 -0.9897 1.2217 1.4351 19166TIP3 OH214071 7.378 10.004 9.766 0.2304 -0.0859 -0.0672 19166TIP3 H114072 7.339 9.935 9.820 -1.4930 1.5286 0.9003 19166TIP3 H214073 7.454 10.033 9.816 -0.5859 0.4951 0.8792 19167TIP3 OH214074 4.154 0.077 3.526 -0.4411 -0.2485 0.0024 19167TIP3 H114075 4.181 0.104 3.614 -1.0624 -0.7277 0.3485 19167TIP3 H214076 4.230 0.094 3.471 -0.4564 1.2485 0.3994 19168TIP3 OH214077 2.000 6.026 12.220 0.7324 -0.8764 0.1931 19168TIP3 H114078 1.917 5.979 12.220 0.1992 0.0444 -0.2913 19168TIP3 H214079 1.978 6.114 12.189 1.8978 -0.6438 -0.0155 19169TIP3 OH214080 3.628 0.482 9.736 -0.0028 -0.0001 0.2508 19169TIP3 H114081 3.697 0.477 9.801 1.8853 1.2323 -1.5420 19169TIP3 H214082 3.637 0.570 9.698 -1.0673 -0.6367 -1.6013 19170TIP3 OH214083 9.646 7.807 0.718 0.2663 0.2279 -0.4619 19170TIP3 H114084 9.585 7.769 0.655 1.0663 -0.0109 -1.1132 19170TIP3 H214085 9.591 7.861 0.775 -0.4480 0.7079 -1.5595 19171TIP3 OH214086 0.595 6.859 1.362 0.3079 0.1251 0.5864 19171TIP3 H114087 0.519 6.903 1.400 1.8698 2.7394 0.9354 19171TIP3 H214088 0.642 6.928 1.315 1.7607 -1.6983 -0.8104 19172TIP3 OH214089 3.805 3.698 0.928 0.1328 -0.8358 0.3775 19172TIP3 H114090 3.729 3.741 0.966 -0.3227 -0.7997 -0.5505 19172TIP3 H214091 3.798 3.607 0.956 -0.8016 -1.0524 -0.5120 19173TIP3 OH214092 7.396 9.661 12.793 -0.1558 0.6202 0.3870 19173TIP3 H114093 7.421 9.648 12.884 0.9590 -0.7038 -0.0773 19173TIP3 H214094 7.366 9.751 12.789 0.9015 1.0654 1.8129 19174TIP3 OH214095 10.467 10.663 2.454 0.0667 0.4794 -0.4214 19174TIP3 H114096 10.532 10.728 2.482 2.2399 -1.8531 0.3567 19174TIP3 H214097 10.493 10.582 2.499 -2.1955 -1.0767 -1.7124 19175TIP3 OH214098 8.661 1.755 9.176 -0.3099 0.2817 0.6186 19175TIP3 H114099 8.707 1.731 9.096 1.6626 -0.4730 1.9136 19175TIP3 H214100 8.581 1.799 9.145 -0.6733 -1.8157 -1.7548 19176TIP3 OH214101 2.464 0.470 11.353 0.3820 0.0492 0.3404 19176TIP3 H114102 2.529 0.540 11.359 -1.5449 2.6372 -4.1924 19176TIP3 H214103 2.511 0.398 11.310 0.7867 1.2880 -1.4233 19177TIP3 OH214104 10.655 9.392 12.710 0.0369 0.0325 -0.1290 19177TIP3 H114105 10.737 9.370 12.755 0.9262 1.2757 -1.0853 19177TIP3 H214106 10.683 9.438 12.631 -1.6058 2.8530 0.7908 19178TIP3 OH214107 6.052 5.381 11.425 -0.5471 -0.3395 -0.3876 19178TIP3 H114108 6.063 5.386 11.520 0.4353 -1.3187 -0.4290 19178TIP3 H214109 6.076 5.291 11.402 1.6905 0.5338 -1.8347 19179TIP3 OH214110 11.069 0.846 10.082 -0.2856 0.2074 -0.2524 19179TIP3 H114111 11.047 0.915 10.145 -0.2154 0.3360 -0.3668 19179TIP3 H214112 11.164 0.838 10.088 -0.3329 -0.1488 0.0385 19180TIP3 OH214113 9.038 8.813 1.715 0.1226 -0.2725 -0.0818 19180TIP3 H114114 9.067 8.738 1.664 2.2685 -0.6011 1.5055 19180TIP3 H214115 9.037 8.782 1.805 -2.2789 0.6708 0.2941 19181TIP3 OH214116 6.488 7.706 12.480 -0.5130 -0.0256 0.4652 19181TIP3 H114117 6.544 7.767 12.430 -0.0672 0.0493 1.0425 19181TIP3 H214118 6.441 7.657 12.413 0.0900 0.0637 -0.0377 19182TIP3 OH214119 0.992 2.310 0.921 0.6428 0.2901 0.0466 19182TIP3 H114120 1.074 2.262 0.910 0.2008 -0.1982 -1.2521 19182TIP3 H214121 0.927 2.259 0.873 -0.2730 1.0966 0.3851 19183TIP3 OH214122 2.836 1.356 9.387 0.2697 -0.2747 -0.0158 19183TIP3 H114123 2.809 1.425 9.448 0.2459 -0.5234 0.2538 19183TIP3 H214124 2.919 1.387 9.352 -0.7437 0.9390 -1.5306 19184TIP3 OH214125 4.471 4.460 12.291 -0.0243 0.1684 -0.0398 19184TIP3 H114126 4.434 4.548 12.280 0.7921 0.4458 -0.6840 19184TIP3 H214127 4.565 4.475 12.299 0.1519 -0.6816 -0.4827 19185TIP3 OH214128 4.241 1.848 12.633 -0.0229 0.3152 -0.5263 19185TIP3 H114129 4.199 1.824 12.550 -2.0776 2.9424 -0.4099 19185TIP3 H214130 4.219 1.940 12.645 2.3054 0.6973 1.7788 19186TIP3 OH214131 3.031 2.503 8.472 0.6856 0.2214 0.6269 19186TIP3 H114132 3.103 2.480 8.531 0.5599 0.0970 0.7307 19186TIP3 H214133 3.016 2.596 8.487 0.7824 0.2337 0.6499 19187TIP3 OH214134 4.116 7.478 11.729 -0.1360 0.2063 0.4364 19187TIP3 H114135 4.101 7.388 11.760 2.0303 0.6125 3.0371 19187TIP3 H214136 4.141 7.526 11.808 -1.2852 3.1751 -0.8537 19188TIP3 OH214137 0.396 10.764 3.591 -0.2800 -0.3522 0.0596 19188TIP3 H114138 0.372 10.681 3.549 1.4662 -1.0253 0.2917 19188TIP3 H214139 0.459 10.804 3.531 -0.2690 0.2768 0.4783 19189TIP3 OH214140 1.252 11.752 2.481 -0.3596 0.1130 -0.4112 19189TIP3 H114141 1.202 11.800 2.547 -0.7287 -2.2238 1.1436 19189TIP3 H214142 1.186 11.699 2.436 0.4127 -1.8101 0.5823 19190TIP3 OH214143 2.309 9.573 10.717 0.3419 0.4071 -0.1269 19190TIP3 H114144 2.350 9.531 10.642 0.4583 -1.1218 0.7609 19190TIP3 H214145 2.336 9.665 10.710 1.5605 0.0036 -1.1317 19191TIP3 OH214146 6.452 1.922 0.669 0.1092 -0.0221 -0.4760 19191TIP3 H114147 6.440 1.835 0.708 0.8885 0.3589 0.6850 19191TIP3 H214148 6.424 1.983 0.737 -2.3187 0.6598 -1.9851 19192TIP3 OH214149 11.279 4.555 10.612 0.2689 0.0150 -0.3587 19192TIP3 H114150 11.247 4.540 10.701 -1.6423 0.5295 -0.9309 19192TIP3 H214151 11.348 4.489 10.601 -1.2924 -1.8801 0.5656 19193TIP3 OH214152 0.713 9.830 10.475 -0.5626 -0.2577 0.2789 19193TIP3 H114153 0.803 9.853 10.497 -0.4063 0.6437 -1.1703 19193TIP3 H214154 0.661 9.906 10.501 -0.3712 0.8399 -2.2466 19194TIP3 OH214155 4.353 10.768 11.357 -0.7981 0.0037 0.2250 19194TIP3 H114156 4.437 10.769 11.310 0.2384 -0.9893 1.9382 19194TIP3 H214157 4.316 10.855 11.343 0.0041 0.1147 -1.4264 19195TIP3 OH214158 0.610 8.466 9.050 0.3117 -0.0744 0.3978 19195TIP3 H114159 0.705 8.456 9.057 0.3895 0.3939 0.0758 19195TIP3 H214160 0.585 8.512 9.130 0.3754 -0.0693 0.4147 19196TIP3 OH214161 1.296 9.881 4.103 -0.0943 1.1590 -0.2069 19196TIP3 H114162 1.303 9.794 4.143 1.3425 0.9596 -0.8638 19196TIP3 H214163 1.385 9.905 4.080 -0.6718 2.0928 -1.5915 19197TIP3 OH214164 10.391 7.522 12.930 -0.0977 -0.4500 -0.1052 19197TIP3 H114165 10.485 7.505 12.940 0.1370 0.3274 -0.8742 19197TIP3 H214166 10.352 7.484 13.009 0.7718 -1.4326 -0.1135 19198TIP3 OH214167 6.357 10.629 0.566 -0.0008 0.4468 -0.5283 19198TIP3 H114168 6.273 10.635 0.521 -0.1010 -1.0402 -0.5937 19198TIP3 H214169 6.350 10.549 0.618 2.0818 -0.8574 -2.0975 19199TIP3 OH214170 8.723 1.262 11.704 0.0555 -0.1720 0.0006 19199TIP3 H114171 8.689 1.275 11.615 1.4353 0.6748 -0.4291 19199TIP3 H214172 8.787 1.191 11.695 1.2898 0.9046 -0.0088 19200TIP3 OH214173 11.106 7.511 8.538 0.5255 0.2158 0.4135 19200TIP3 H114174 11.039 7.527 8.603 2.9190 1.7300 2.7070 19200TIP3 H214175 11.109 7.416 8.528 -1.2973 0.0838 0.8961 19201TIP3 OH214176 5.995 8.448 9.792 0.4004 0.0149 0.1001 19201TIP3 H114177 5.966 8.366 9.833 -0.9750 1.7954 3.0472 19201TIP3 H214178 5.929 8.466 9.725 0.3027 -0.9080 -0.0604 19202TIP3 OH214179 2.341 1.204 0.633 -0.0410 -0.0542 -0.0614 19202TIP3 H114180 2.283 1.246 0.570 0.7320 1.5751 0.2537 19202TIP3 H214181 2.283 1.158 0.693 -1.0525 1.6320 0.3152 19203TIP3 OH214182 3.558 6.417 11.956 -0.0974 0.0620 -0.5964 19203TIP3 H114183 3.568 6.468 12.037 0.5631 -0.4256 -0.3592 19203TIP3 H214184 3.632 6.442 11.902 -1.7395 2.1010 -2.0482 19204TIP3 OH214185 4.529 10.245 9.214 0.6206 0.1689 -0.4341 19204TIP3 H114186 4.452 10.197 9.186 -1.2246 0.9380 2.8074 19204TIP3 H214187 4.526 10.326 9.163 -1.5794 0.7770 0.5187 19205TIP3 OH214188 7.286 9.258 3.613 -0.3778 -0.6271 -0.4007 19205TIP3 H114189 7.245 9.305 3.685 -0.8098 -0.1523 -0.9518 19205TIP3 H214190 7.272 9.165 3.634 1.5961 -0.6166 1.3580 19206TIP3 OH214191 11.637 10.649 9.729 0.3114 -0.8695 -0.3304 19206TIP3 H114192 11.643 10.553 9.726 2.6660 -0.9856 2.7002 19206TIP3 H214193 11.590 10.667 9.810 -1.3550 0.6213 -1.5570 19207TIP3 OH214194 6.834 4.529 9.817 0.1486 -0.3174 -1.2048 19207TIP3 H114195 6.892 4.454 9.801 -0.3847 -1.1356 0.4431 19207TIP3 H214196 6.842 4.546 9.911 -0.8643 0.7502 -1.2890 19208TIP3 OH214197 11.153 9.755 11.174 -0.2727 0.1852 -0.0069 19208TIP3 H114198 11.096 9.692 11.129 -0.7788 1.8068 -1.7132 19208TIP3 H214199 11.235 9.707 11.188 -0.6764 -0.9035 -1.1776 19209TIP3 OH214200 1.475 6.517 3.076 0.9153 0.0452 -0.0997 19209TIP3 H114201 1.517 6.597 3.045 -1.5384 2.1004 1.5322 19209TIP3 H214202 1.383 6.527 3.053 0.5362 -2.4673 -0.0253 19210TIP3 OH214203 3.741 8.486 3.083 0.3940 0.4274 0.5463 19210TIP3 H114204 3.669 8.504 3.143 1.1379 -1.8221 2.2447 19210TIP3 H214205 3.819 8.481 3.139 1.0362 -2.2826 -0.4336 19211TIP3 OH214206 0.966 6.912 3.568 -0.0241 -0.3023 0.0647 19211TIP3 H114207 0.978 6.850 3.497 1.4621 -1.5899 1.3503 19211TIP3 H214208 0.872 6.913 3.584 -0.2077 -1.2026 -0.8731 19212TIP3 OH214209 11.511 7.263 8.940 0.0110 -0.0797 -0.8449 19212TIP3 H114210 11.512 7.356 8.964 -0.8359 -0.3780 0.4439 19212TIP3 H214211 11.461 7.260 8.858 0.4960 0.6534 -1.1793 19213TIP3 OH214212 10.068 1.456 11.734 0.2519 -0.2653 0.4806 19213TIP3 H114213 10.087 1.398 11.660 -0.2135 -0.4649 0.5139 19213TIP3 H214214 10.090 1.544 11.702 -2.8820 0.0982 -1.0156 19214TIP3 OH214215 1.476 8.335 1.183 0.1654 -0.4624 -0.0662 19214TIP3 H114216 1.472 8.416 1.132 -1.2268 0.3343 1.2486 19214TIP3 H214217 1.392 8.292 1.168 0.4298 -1.0856 0.1841 19215TIP3 OH214218 10.167 1.414 0.685 -0.4991 -0.1127 -0.0768 19215TIP3 H114219 10.221 1.486 0.655 -2.0322 0.3894 -1.8504 19215TIP3 H214220 10.225 1.338 0.686 -0.1474 -0.0980 -4.1436 19216TIP3 OH214221 7.490 9.811 1.707 -0.7499 0.1929 0.3842 19216TIP3 H114222 7.449 9.725 1.703 -2.9546 1.1413 0.9647 19216TIP3 H214223 7.558 9.803 1.774 -0.8426 -1.1007 0.3416 19217TIP3 OH214224 2.120 7.103 10.451 -0.6895 0.5322 -0.2617 19217TIP3 H114225 2.174 7.039 10.404 0.4957 0.6723 0.8458 19217TIP3 H214226 2.151 7.188 10.422 -0.6524 0.6106 0.0008 19218TIP3 OH214227 6.144 7.613 12.353 -0.3381 -0.0724 -0.1793 19218TIP3 H114228 6.131 7.584 12.443 -0.0697 0.2591 -0.0345 19218TIP3 H214229 6.206 7.550 12.316 0.7581 0.6710 0.3302 19219TIP3 OH214230 4.106 10.163 5.145 -0.4673 0.3058 0.2607 19219TIP3 H114231 4.060 10.243 5.120 -1.6995 -0.5153 -0.1915 19219TIP3 H214232 4.037 10.104 5.176 0.5091 -0.2901 1.4291 19220TIP3 OH214233 5.395 7.533 12.595 0.0829 0.6810 0.3172 19220TIP3 H114234 5.299 7.530 12.585 0.1258 -0.3657 0.1691 19220TIP3 H214235 5.422 7.604 12.537 -0.4572 -0.0935 -0.9306 19221TIP3 OH214236 5.450 8.576 3.224 0.1039 -0.0261 0.1657 19221TIP3 H114237 5.383 8.558 3.290 -0.9754 -0.6639 -1.0509 19221TIP3 H214238 5.455 8.672 3.221 0.7204 0.0069 1.6784 19222TIP3 OH214239 6.829 11.737 0.640 0.3798 -0.1266 0.2961 19222TIP3 H114240 6.881 11.666 0.679 2.1808 0.3783 -1.0591 19222TIP3 H214241 6.783 11.776 0.714 0.1552 -2.0096 1.2263 19223TIP3 OH214242 10.375 11.169 0.379 0.1816 0.0389 0.0600 19223TIP3 H114243 10.457 11.217 0.366 1.2781 -1.7871 0.0010 19223TIP3 H214244 10.316 11.234 0.417 1.8612 1.2181 0.7882 19224TIP3 OH214245 8.932 1.465 11.520 0.0523 0.0116 -0.1330 19224TIP3 H114246 8.996 1.394 11.527 -1.9961 -1.9222 -0.2443 19224TIP3 H214247 8.914 1.470 11.426 -1.2999 -0.7334 0.0716 19225TIP3 OH214248 6.524 6.412 11.648 0.4499 -0.2702 -0.1097 19225TIP3 H114249 6.462 6.465 11.598 0.7018 -0.5926 -0.7807 19225TIP3 H214250 6.490 6.323 11.643 1.3503 -0.5903 -1.1563 19226TIP3 OH214251 2.533 4.423 1.445 0.4918 0.0958 0.2818 19226TIP3 H114252 2.461 4.475 1.409 1.6477 0.4078 -1.7214 19226TIP3 H214253 2.522 4.429 1.540 -2.3280 -0.2084 0.0371 19227TIP3 OH214254 2.835 4.417 1.415 -0.2774 -0.1253 0.2467 19227TIP3 H114255 2.787 4.473 1.476 -0.1352 -0.6149 0.8063 19227TIP3 H214256 2.769 4.357 1.380 0.1778 -1.8874 2.2381 19228TIP3 OH214257 0.132 3.336 10.291 -0.3571 0.3425 0.6188 19228TIP3 H114258 0.135 3.347 10.196 -0.0915 0.1539 0.6019 19228TIP3 H214259 0.134 3.425 10.326 2.1496 0.4132 0.4989 19229TIP3 OH214260 10.811 4.518 11.241 -0.2381 -0.6063 0.2523 19229TIP3 H114261 10.722 4.483 11.235 -0.2648 -0.5031 0.0359 19229TIP3 H214262 10.799 4.612 11.246 -0.0715 -0.4009 -2.1403 19230TIP3 OH214263 7.075 9.196 3.921 -0.3201 0.1337 0.5724 19230TIP3 H114264 7.153 9.231 3.878 0.6133 -1.7102 0.6694 19230TIP3 H214265 7.038 9.271 3.968 0.8276 1.2716 -0.2667 19231TIP3 OH214266 0.871 3.158 12.880 -0.1430 -0.1423 -0.0854 19231TIP3 H114267 0.931 3.230 12.862 -1.4289 1.2038 0.7203 19231TIP3 H214268 0.896 3.089 12.819 2.0395 0.4391 0.0622 19232TIP3 OH214269 6.081 9.293 3.677 0.3366 -0.2539 0.6063 19232TIP3 H114270 6.016 9.225 3.666 0.1370 0.1851 -1.3578 19232TIP3 H214271 6.037 9.374 3.651 1.8427 -0.0700 -1.7036 19233TIP3 OH214272 11.069 1.700 3.814 0.0155 -0.1675 0.1276 19233TIP3 H114273 10.985 1.675 3.854 -1.6164 -2.6343 -4.1924 19233TIP3 H214274 11.111 1.617 3.793 1.2468 0.9307 -2.0947 19234TIP3 OH214275 7.667 6.024 10.274 0.1658 0.4077 0.3754 19234TIP3 H114276 7.596 5.972 10.236 -0.9015 1.4304 0.9160 19234TIP3 H214277 7.647 6.114 10.248 -1.0388 1.3005 3.8649 19235TIP3 OH214278 3.214 6.166 2.136 -0.2007 0.2180 0.1902 19235TIP3 H114279 3.301 6.147 2.101 0.6988 1.3377 1.6687 19235TIP3 H214280 3.213 6.122 2.222 -0.7194 0.9886 0.5907 19236TIP3 OH214281 9.707 5.389 2.501 0.2400 -0.3917 0.5956 19236TIP3 H114282 9.782 5.449 2.503 0.5765 -0.8149 0.7405 19236TIP3 H214283 9.746 5.302 2.491 -0.2273 -0.6255 0.7804 19237TIP3 OH214284 1.508 1.881 3.497 -0.1221 -0.0318 0.3537 19237TIP3 H114285 1.568 1.930 3.553 0.3171 -0.9891 0.7268 19237TIP3 H214286 1.514 1.925 3.412 -0.2635 0.9864 0.8550 19238TIP3 OH214287 9.119 9.873 11.221 0.6944 -0.3245 0.0524 19238TIP3 H114288 9.066 9.943 11.183 0.3220 -0.3797 0.4704 19238TIP3 H214289 9.176 9.916 11.284 0.3572 -0.4145 0.4224 19239TIP3 OH214290 3.262 9.431 2.007 0.4658 -0.7448 0.1942 19239TIP3 H114291 3.183 9.484 1.997 -0.3807 -2.0648 -0.3273 19239TIP3 H214292 3.237 9.344 1.976 1.8153 -1.4669 1.0479 19240TIP3 OH214293 2.737 5.007 5.143 -0.4201 0.3434 0.4297 19240TIP3 H114294 2.728 5.103 5.138 -1.0916 0.2517 -0.9176 19240TIP3 H214295 2.827 4.990 5.116 -0.2505 0.6095 0.8249 19241TIP3 OH214296 6.488 8.023 4.632 -0.6069 -0.2212 0.1836 19241TIP3 H114297 6.435 7.946 4.610 -1.4732 0.0820 1.1132 19241TIP3 H214298 6.555 8.027 4.564 -1.4081 -0.9873 -0.6771 19242TIP3 OH214299 11.017 6.787 4.434 -0.2843 -0.0099 -0.3588 19242TIP3 H114300 11.074 6.745 4.499 -1.1863 -1.5372 -0.5251 19242TIP3 H214301 10.985 6.866 4.478 1.3700 0.5184 -0.0093 19243TIP3 OH214302 3.978 11.250 12.731 -0.5015 0.6286 -0.2466 19243TIP3 H114303 3.992 11.276 12.639 -4.1384 1.1790 -0.7926 19243TIP3 H214304 3.960 11.157 12.727 0.0664 0.4981 0.0555 19244TIP3 OH214305 8.194 0.808 12.046 0.2081 -0.2994 0.0083 19244TIP3 H114306 8.201 0.728 11.994 -2.4055 -1.3914 1.1728 19244TIP3 H214307 8.241 0.788 12.127 -0.3316 -0.6484 0.2442 19245TIP3 OH214308 11.012 0.197 9.159 0.1179 0.3431 -0.5480 19245TIP3 H114309 11.067 0.123 9.137 -1.2882 -0.9621 0.1351 19245TIP3 H214310 10.932 0.184 9.108 -0.2689 1.2270 -0.1939 19246TIP3 OH214311 2.697 9.065 10.140 0.5561 0.1274 -0.1366 19246TIP3 H114312 2.777 9.029 10.101 0.5593 0.4560 -0.4292 19246TIP3 H214313 2.626 9.025 10.091 0.5764 1.2453 -1.0947 19247TIP3 OH214314 9.940 6.333 10.300 -0.3627 -0.5106 0.2219 19247TIP3 H114315 9.885 6.365 10.372 0.4110 1.4604 -0.0009 19247TIP3 H214316 10.002 6.274 10.342 -1.7847 -1.7638 0.6710 19248TIP3 OH214317 0.064 0.275 4.299 -0.7202 0.1418 -0.2182 19248TIP3 H114318 0.042 0.368 4.306 0.3823 0.3375 1.1755 19248TIP3 H214319 0.141 0.265 4.354 -0.0992 -1.3864 -1.3131 19249TIP3 OH214320 5.755 1.105 5.031 -0.4273 0.2862 0.2521 19249TIP3 H114321 5.661 1.090 5.034 -0.3535 -0.6539 -1.2168 19249TIP3 H214322 5.769 1.156 4.951 0.4772 -1.1149 -0.5220 19250TIP3 OH214323 9.337 1.392 10.117 -0.2395 -0.3600 -0.5729 19250TIP3 H114324 9.284 1.421 10.042 0.3228 1.3979 -0.3270 19250TIP3 H214325 9.341 1.468 10.175 -1.5999 -2.0067 1.8551 19251TIP3 OH214326 7.182 7.620 3.070 -0.0652 -0.1353 0.5347 19251TIP3 H114327 7.179 7.706 3.028 1.2768 -0.0483 0.5676 19251TIP3 H214328 7.259 7.578 3.032 -1.4279 -1.8627 -0.4632 19252TIP3 OH214329 8.853 5.404 10.744 0.1613 0.5328 -0.1093 19252TIP3 H114330 8.920 5.469 10.722 0.4542 0.4462 0.4930 19252TIP3 H214331 8.845 5.350 10.666 1.7045 -0.2223 0.2151 19253TIP3 OH214332 2.494 0.005 12.862 0.2347 -0.2417 0.8431 19253TIP3 H114333 2.556 0.059 12.912 0.2135 -0.2397 0.8674 19253TIP3 H214334 2.409 0.024 12.901 0.2968 -0.7160 1.2243 19254TIP3 OH214335 10.992 1.937 2.929 0.2195 0.1486 0.3276 19254TIP3 H114336 10.987 1.880 3.006 -2.8802 -0.4314 -0.1735 19254TIP3 H214337 10.985 1.877 2.855 -0.5155 0.9545 -0.2790 19255TIP3 OH214338 11.053 8.139 2.883 -0.8372 -0.6160 0.1386 19255TIP3 H114339 11.082 8.098 2.801 0.9394 -0.4646 0.6368 19255TIP3 H214340 11.069 8.072 2.950 2.0633 0.7144 0.9582 19256TIP3 OH214341 0.432 1.817 0.681 0.2591 0.5120 0.1243 19256TIP3 H114342 0.408 1.747 0.742 0.3851 -1.6635 -2.1681 19256TIP3 H214343 0.525 1.834 0.699 0.2446 0.0414 0.6649 19257TIP3 OH214344 2.027 10.194 0.860 -0.3924 -0.6697 0.3461 19257TIP3 H114345 1.933 10.204 0.841 -0.0844 0.6455 -0.6267 19257TIP3 H214346 2.055 10.121 0.805 -1.0266 -1.7404 1.3972 19258TIP3 OH214347 4.900 1.046 8.880 -0.2152 0.4317 0.3914 19258TIP3 H114348 4.913 1.130 8.835 1.2417 0.2663 0.4626 19258TIP3 H214349 4.865 0.988 8.812 -0.6072 0.9181 0.1698 19259TIP3 OH214350 6.489 8.653 1.486 0.4714 0.0961 0.2559 19259TIP3 H114351 6.563 8.706 1.456 -0.7628 0.8711 -1.6621 19259TIP3 H214352 6.494 8.573 1.434 -0.1330 0.2526 -0.0597 19260TIP3 OH214353 1.963 2.186 1.128 -0.3523 -0.0248 -0.1457 19260TIP3 H114354 2.021 2.203 1.054 -0.1217 -1.1265 -0.2452 19260TIP3 H214355 1.982 2.255 1.191 0.5373 0.0559 -0.4912 19261TIP3 OH214356 2.106 10.481 0.701 -0.3151 -0.9708 0.0165 19261TIP3 H114357 2.137 10.409 0.646 -0.5019 0.1860 -1.6750 19261TIP3 H214358 2.166 10.482 0.775 -0.1014 -2.6284 -0.1068 19262TIP3 OH214359 5.079 10.558 0.771 -0.3188 0.4326 -0.0724 19262TIP3 H114360 5.011 10.542 0.836 1.2981 -0.9572 1.3609 19262TIP3 H214361 5.041 10.527 0.688 -1.4775 -0.1776 0.6659 19263TIP3 OH214362 7.296 10.315 10.410 0.0432 0.2020 0.3048 19263TIP3 H114363 7.286 10.312 10.505 0.2757 -1.7556 0.3023 19263TIP3 H214364 7.385 10.284 10.394 0.0359 0.5963 -0.5684 19264TIP3 OH214365 1.913 7.254 8.142 -0.3829 0.2763 0.0388 19264TIP3 H114366 2.004 7.229 8.126 -0.0917 2.3871 -2.0437 19264TIP3 H214367 1.875 7.178 8.186 2.4823 -0.4691 1.4465 19265TIP3 OH214368 11.112 0.539 0.699 -0.3712 -0.1271 -0.1018 19265TIP3 H114369 11.201 0.515 0.722 -0.9570 -0.8416 1.5231 19265TIP3 H214370 11.112 0.634 0.701 -0.2376 -0.1137 2.4757 19266TIP3 OH214371 5.548 4.970 12.447 -0.1256 -0.8578 0.8551 19266TIP3 H114372 5.478 4.921 12.403 -2.3660 3.0240 -0.4165 19266TIP3 H214373 5.525 4.966 12.540 -0.6498 -1.6057 0.7089 19267TIP3 OH214374 7.574 10.312 10.831 0.3627 0.3416 0.5079 19267TIP3 H114375 7.607 10.227 10.860 1.0489 -0.5286 -2.4799 19267TIP3 H214376 7.492 10.292 10.786 -0.1419 1.4524 0.8987 19268TIP3 OH214377 5.476 11.590 12.437 -0.2367 -0.0039 -0.3006 19268TIP3 H114378 5.558 11.541 12.437 -1.4390 -2.2444 1.9614 19268TIP3 H214379 5.453 11.598 12.529 -2.3010 1.0976 -0.8497 19269TIP3 OH214380 2.072 4.808 3.411 -0.5394 -0.4294 -0.0666 19269TIP3 H114381 2.095 4.899 3.424 -1.6494 -0.1076 -0.2255 19269TIP3 H214382 2.030 4.781 3.493 -1.5234 -0.3568 -0.5310 19270TIP3 OH214383 3.432 9.788 11.762 -0.1766 -0.5604 0.4929 19270TIP3 H114384 3.380 9.769 11.841 -2.8166 -0.3964 -1.1078 19270TIP3 H214385 3.471 9.874 11.779 -0.9838 -0.3721 1.4900 19271TIP3 OH214386 8.153 10.523 10.022 -0.1137 -0.0423 -0.0941 19271TIP3 H114387 8.140 10.618 10.026 -0.7743 -0.0759 -1.1617 19271TIP3 H214388 8.067 10.488 10.000 0.2187 -0.8703 -0.1151 19272TIP3 OH214389 9.383 10.548 11.068 -0.1020 -0.6926 -0.2252 19272TIP3 H114390 9.370 10.640 11.091 4.5992 0.0645 0.4160 19272TIP3 H214391 9.299 10.506 11.088 -2.0180 3.1284 0.7856 19273TIP3 OH214392 5.688 8.418 12.486 0.4353 -0.5946 -0.1731 19273TIP3 H114393 5.722 8.454 12.568 0.7487 -1.3085 0.0148 19273TIP3 H214394 5.766 8.392 12.437 0.2017 -2.9077 0.5622 19274TIP3 OH214395 3.280 6.426 5.371 0.4554 -0.0149 0.1001 19274TIP3 H114396 3.216 6.487 5.407 1.1545 -0.2177 1.7722 19274TIP3 H214397 3.323 6.475 5.301 -1.3785 0.1668 -0.9561 19275TIP3 OH214398 6.706 8.096 9.599 0.6223 -0.3578 -0.5192 19275TIP3 H114399 6.800 8.106 9.611 0.6101 1.1999 -1.4856 19275TIP3 H214400 6.670 8.183 9.615 -0.7896 -1.1235 0.7605 19276TIP3 OH214401 1.988 0.575 2.459 0.1945 -0.2233 0.4433 19276TIP3 H114402 1.906 0.529 2.438 -0.5405 0.8115 0.9504 19276TIP3 H214403 2.049 0.546 2.391 -1.3927 1.0976 -1.7092 19277TIP3 OH214404 5.468 9.476 9.387 -0.4283 0.7686 0.3713 19277TIP3 H114405 5.504 9.429 9.463 -0.7329 1.9797 1.3028 19277TIP3 H214406 5.392 9.425 9.361 -1.6647 1.5061 2.3321 19278TIP3 OH214407 3.045 4.161 0.806 -0.3119 0.1364 0.2224 19278TIP3 H114408 3.008 4.160 0.895 0.5578 2.8077 0.6861 19278TIP3 H214409 3.137 4.185 0.819 -0.3652 1.3453 -1.4544 19279TIP3 OH214410 0.214 3.331 9.799 -0.0686 -0.2721 0.1160 19279TIP3 H114411 0.287 3.373 9.753 0.7600 -1.0055 0.7148 19279TIP3 H214412 0.256 3.281 9.869 -1.2230 -0.0059 1.0231 19280TIP3 OH214413 6.970 11.169 1.902 -0.3649 0.0693 -0.4137 19280TIP3 H114414 7.063 11.177 1.919 0.0937 -0.1217 -2.4812 19280TIP3 H214415 6.944 11.086 1.942 0.4707 -0.1101 -0.2418 19281TIP3 OH214416 3.653 3.875 2.027 -0.6128 0.4074 0.4701 19281TIP3 H114417 3.604 3.914 2.100 -1.5272 -2.7064 1.6712 19281TIP3 H214418 3.586 3.858 1.961 -0.0719 1.5728 -0.4140 19282TIP3 OH214419 1.854 11.011 12.326 -0.0616 -0.0446 0.0950 19282TIP3 H114420 1.855 11.102 12.355 -2.3093 -0.2486 0.9660 19282TIP3 H214421 1.780 10.972 12.371 -1.2469 -1.4533 -2.8071 19283TIP3 OH214422 4.897 8.318 12.240 0.0837 -0.0977 0.4156 19283TIP3 H114423 4.883 8.285 12.329 2.4603 -1.6995 0.2822 19283TIP3 H214424 4.962 8.387 12.250 -1.3047 1.3309 0.1051 19284TIP3 OH214425 7.200 3.936 11.812 -0.1374 -0.3814 -0.0987 19284TIP3 H114426 7.204 3.974 11.724 0.8446 -2.2908 -0.9376 19284TIP3 H214427 7.109 3.906 11.821 -0.3714 0.2620 -0.2442 19285TIP3 OH214428 8.927 0.978 11.823 -0.6783 -0.1167 0.4880 19285TIP3 H114429 8.835 0.950 11.824 -0.7111 -0.3366 -2.0162 19285TIP3 H214430 8.976 0.900 11.846 -1.0583 -0.5640 -0.1705 19286TIP3 OH214431 6.671 1.455 13.008 -0.1749 -0.0137 -0.0573 19286TIP3 H114432 6.666 1.477 12.915 -2.9179 -0.9579 -0.2229 19286TIP3 H214433 6.621 1.523 13.052 -0.0040 -0.2957 0.5904 19287TIP3 OH214434 0.200 10.876 3.895 -0.4015 -0.4006 -0.5790 19287TIP3 H114435 0.264 10.807 3.912 0.5347 0.7457 0.7547 19287TIP3 H214436 0.244 10.936 3.835 0.5213 1.2977 1.6658 19288TIP3 OH214437 5.527 0.870 8.446 -0.2760 0.0114 0.0165 19288TIP3 H114438 5.559 0.912 8.526 1.0024 -0.8186 -0.0369 19288TIP3 H214439 5.474 0.797 8.477 0.3684 -0.4213 0.1246 19289TIP3 OH214440 6.648 11.113 3.031 -0.0153 0.0274 0.3614 19289TIP3 H114441 6.643 11.082 2.941 1.1097 1.2282 -0.1411 19289TIP3 H214442 6.596 11.193 3.032 0.2774 0.2130 0.6997 19290TIP3 OH214443 11.326 9.981 -0.021 0.4046 0.0665 0.3912 19290TIP3 H114444 11.236 9.948 -0.029 -0.1076 1.6483 -0.9759 19290TIP3 H214445 11.328 10.026 0.063 -0.2692 0.5212 0.1689 19291TIP3 OH214446 4.824 9.045 12.318 -0.5010 -0.2591 -0.2436 19291TIP3 H114447 4.792 8.978 12.258 -2.7022 -0.4706 1.0767 19291TIP3 H214448 4.797 9.015 12.404 -0.4318 1.7012 0.5083 19292TIP3 OH214449 0.647 6.399 0.600 0.0491 0.3319 -0.3332 19292TIP3 H114450 0.668 6.367 0.688 0.5180 0.2122 -0.4862 19292TIP3 H214451 0.567 6.352 0.576 1.5577 -1.9817 -1.1816 19293TIP3 OH214452 7.769 1.874 11.835 0.0334 0.1693 -0.0588 19293TIP3 H114453 7.741 1.788 11.804 -1.4268 0.0461 1.4438 19293TIP3 H214454 7.760 1.931 11.759 1.3202 -1.0390 -1.1602 19294TIP3 OH214455 5.198 9.026 8.764 0.1521 -0.0381 0.1778 19294TIP3 H114456 5.239 8.942 8.744 -0.3695 -0.3007 0.1886 19294TIP3 H214457 5.125 9.004 8.822 -0.1303 0.3892 -0.0078 19295TIP3 OH214458 3.120 1.007 10.459 -0.1515 -0.1380 -0.5483 19295TIP3 H114459 3.100 0.992 10.366 0.6673 -0.8035 -0.6281 19295TIP3 H214460 3.211 1.036 10.459 0.2259 -1.2629 0.1298 19296TIP3 OH214461 5.479 8.241 4.579 -0.3330 0.0073 0.0794 19296TIP3 H114462 5.475 8.187 4.657 2.3097 0.0315 0.3326 19296TIP3 H214463 5.468 8.331 4.611 -0.7571 -0.0932 0.2139 19297TIP3 OH214464 7.367 2.699 0.574 -0.5228 0.7535 -0.3965 19297TIP3 H114465 7.367 2.614 0.619 -2.7900 1.1125 0.4609 19297TIP3 H214466 7.458 2.727 0.576 -0.1997 -0.1152 2.4191 19298TIP3 OH214467 7.184 6.033 3.296 -0.0632 -0.4783 -0.0686 19298TIP3 H114468 7.135 5.957 3.328 0.2032 -0.9970 -0.8558 19298TIP3 H214469 7.182 6.095 3.369 -0.5820 -1.1013 0.4643 19299TIP3 OH214470 7.734 3.127 2.364 -0.1881 0.5646 -0.1692 19299TIP3 H114471 7.712 3.163 2.278 -0.0530 1.0206 -0.0116 19299TIP3 H214472 7.670 3.057 2.378 -0.2484 0.5313 -0.6126 19300TIP3 OH214473 0.749 4.841 9.363 -0.3897 -0.1696 -0.1670 19300TIP3 H114474 0.693 4.876 9.294 -1.5732 -1.6313 -0.0021 19300TIP3 H214475 0.809 4.912 9.384 0.0352 0.3108 -2.7109 19301TIP3 OH214476 3.393 5.745 12.970 0.0146 0.4768 -0.1970 19301TIP3 H114477 3.455 5.721 13.038 -0.8848 -1.6789 -0.0472 19301TIP3 H214478 3.307 5.721 13.005 -0.6930 1.3247 -1.2529 19302TIP3 OH214479 3.842 2.287 0.907 -0.2681 -0.4585 -0.3897 19302TIP3 H114480 3.889 2.239 0.975 0.2996 1.7693 0.8705 19302TIP3 H214481 3.801 2.219 0.854 0.4445 -2.3142 1.3252 19303TIP3 OH214482 8.267 2.541 11.668 -0.4549 0.3712 0.3176 19303TIP3 H114483 8.294 2.450 11.662 1.7246 0.8634 1.7466 19303TIP3 H214484 8.208 2.544 11.743 -0.5234 0.1634 0.2723 19304TIP3 OH214485 3.889 1.194 11.570 -0.3685 0.3541 -0.3757 19304TIP3 H114486 3.904 1.277 11.525 -1.1563 1.1346 0.7359 19304TIP3 H214487 3.798 1.171 11.548 -0.4001 0.1824 -0.0675 19305TIP3 OH214488 0.269 1.469 3.646 0.8088 -0.0056 0.0698 19305TIP3 H114489 0.204 1.473 3.716 0.3641 -0.3097 -0.3233 19305TIP3 H214490 0.243 1.538 3.585 -0.5900 -1.6597 -1.3109 19306TIP3 OH214491 10.507 2.536 0.056 0.2012 0.0324 0.0580 19306TIP3 H114492 10.525 2.449 0.020 1.0935 -0.2875 1.2422 19306TIP3 H214493 10.418 2.555 0.026 0.8021 -0.3164 -2.0791 19307TIP3 OH214494 1.836 10.301 10.187 -0.3411 -0.8005 -0.2717 19307TIP3 H114495 1.845 10.395 10.176 -0.7518 -0.8023 -0.6773 19307TIP3 H214496 1.769 10.290 10.253 0.7117 -0.8074 0.8367 19308TIP3 OH214497 2.681 0.890 3.843 -1.0381 -0.0631 0.1087 19308TIP3 H114498 2.716 0.956 3.904 -2.6711 -0.4640 1.5680 19308TIP3 H214499 2.595 0.924 3.818 -1.7073 -1.4037 0.5224 19309TIP3 OH214500 11.137 4.059 12.533 0.6082 0.4954 0.3037 19309TIP3 H114501 11.058 4.022 12.572 0.0375 0.3720 -0.9238 19309TIP3 H214502 11.178 3.985 12.488 1.2990 0.6179 0.7118 19310TIP3 OH214503 0.741 2.128 12.055 0.4653 0.4309 -0.5685 19310TIP3 H114504 0.694 2.061 12.005 0.8874 0.8072 -1.4984 19310TIP3 H214505 0.822 2.142 12.005 2.5517 -1.5664 1.9343 19311TIP3 OH214506 9.081 0.931 3.940 -0.3725 0.2458 0.4149 19311TIP3 H114507 9.073 0.979 3.857 -1.1363 -1.2183 -0.4033 19311TIP3 H214508 9.140 0.858 3.920 -1.7679 -1.0129 0.7026 19312TIP3 OH214509 7.186 11.538 2.967 0.8255 0.2319 1.0534 19312TIP3 H114510 7.274 11.575 2.972 0.7330 1.2232 -2.2352 19312TIP3 H214511 7.177 11.511 2.875 -2.0303 -0.5280 1.4770 19313TIP3 OH214512 7.700 0.609 9.942 -0.4583 0.0556 0.2750 19313TIP3 H114513 7.661 0.674 10.001 -0.6210 -1.1890 1.5847 19313TIP3 H214514 7.794 0.620 9.953 -0.4866 -0.3680 1.0252 19314TIP3 OH214515 7.391 3.011 11.399 -0.0187 0.4014 1.0418 19314TIP3 H114516 7.443 2.932 11.412 -2.4099 -1.6157 -0.6546 19314TIP3 H214517 7.342 3.020 11.481 -0.2645 -0.3556 0.9928 19315TIP3 OH214518 5.179 4.759 8.892 0.3419 0.0500 -0.0330 19315TIP3 H114519 5.179 4.732 8.800 1.3700 -0.4748 0.1004 19315TIP3 H214520 5.089 4.789 8.908 0.3334 0.8560 -1.3950 19316TIP3 OH214521 4.056 2.064 12.652 -0.6048 -1.1170 0.7524 19316TIP3 H114522 4.052 2.131 12.720 -0.3807 2.0578 -2.0782 19316TIP3 H214523 3.965 2.048 12.629 -0.6076 -0.3568 0.2023 19317TIP3 OH214524 10.063 3.626 0.060 0.7589 -0.4899 0.8401 19317TIP3 H114525 10.158 3.613 0.062 0.9658 -1.6412 -3.8189 19317TIP3 H214526 10.027 3.540 0.035 -1.1751 0.4997 -0.0455 19318TIP3 OH214527 10.000 11.751 9.167 0.0040 -0.0386 0.0290 19318TIP3 H114528 10.005 11.732 9.261 0.0908 1.1566 0.2875 19318TIP3 H214529 9.916 11.715 9.140 -1.0203 1.4369 1.0568 19319TIP3 OH214530 4.967 7.183 4.238 0.4585 -0.1036 -0.2951 19319TIP3 H114531 5.017 7.117 4.286 0.4699 0.8405 1.0578 19319TIP3 H214532 4.936 7.243 4.306 -1.3280 0.1286 -1.2564 19320TIP3 OH214533 5.666 2.730 2.485 -0.2984 0.1133 -0.2335 19320TIP3 H114534 5.693 2.820 2.504 -1.1536 0.3733 -0.2074 19320TIP3 H214535 5.570 2.732 2.490 -0.4112 -0.4772 -1.6505 19321TIP3 OH214536 7.136 7.234 2.520 0.6133 -0.5409 -0.4445 19321TIP3 H114537 7.216 7.280 2.494 -0.2165 1.4300 0.2844 19321TIP3 H214538 7.067 7.274 2.467 -0.5307 0.9427 1.9873 19322TIP3 OH214539 4.173 9.336 5.238 0.0724 -0.3067 0.4801 19322TIP3 H114540 4.194 9.339 5.331 -1.6593 0.1802 0.8836 19322TIP3 H214541 4.242 9.281 5.199 0.5826 -0.8475 2.0962 19323TIP3 OH214542 1.785 6.819 1.177 -0.2409 -0.4643 0.0093 19323TIP3 H114543 1.749 6.880 1.241 -1.4921 -1.4623 0.3057 19323TIP3 H214544 1.870 6.856 1.153 0.3045 -0.0879 2.2848 19324TIP3 OH214545 0.971 6.815 9.715 0.4080 -0.1504 -0.7038 19324TIP3 H114546 1.031 6.845 9.646 -0.2529 -3.1303 -2.7901 19324TIP3 H214547 0.886 6.852 9.692 0.3841 -0.3304 -0.9025 19325TIP3 OH214548 4.676 6.303 4.380 -0.2807 0.4573 0.1225 19325TIP3 H114549 4.651 6.340 4.295 1.7026 -1.8503 -1.5868 19325TIP3 H214550 4.771 6.293 4.375 -0.2705 -0.9902 2.1023 19326TIP3 OH214551 11.271 0.107 11.405 -0.3070 0.0633 0.2878 19326TIP3 H114552 11.295 0.054 11.481 0.6220 0.7935 0.5328 19326TIP3 H214553 11.254 0.044 11.336 1.6473 -0.5722 0.3155 19327TIP3 OH214554 5.423 10.978 3.807 0.3491 -0.1774 -0.4263 19327TIP3 H114555 5.457 10.918 3.740 0.8286 0.4777 -0.7762 19327TIP3 H214556 5.464 10.948 3.888 0.4340 -0.4434 -0.5664 19328TIP3 OH214557 5.228 11.248 1.424 -0.3644 0.2691 -0.1739 19328TIP3 H114558 5.235 11.337 1.459 1.9720 -0.3807 1.2736 19328TIP3 H214559 5.143 11.216 1.453 -0.2487 1.2498 1.3093 19329TIP3 OH214560 4.736 1.651 10.751 -0.1199 -0.6323 -0.0009 19329TIP3 H114561 4.691 1.612 10.826 -0.1882 -0.1902 0.1959 19329TIP3 H214562 4.799 1.585 10.723 1.4594 0.0010 1.8139 19330TIP3 OH214563 4.227 11.620 0.479 -0.1838 -0.4711 0.7680 19330TIP3 H114564 4.220 11.661 0.393 -2.5152 -1.5389 0.3437 19330TIP3 H214565 4.225 11.693 0.541 3.2226 0.4307 -0.0200 19331TIP3 OH214566 4.023 7.328 10.998 -0.0997 -0.1393 -0.0818 19331TIP3 H114567 4.020 7.289 10.911 -1.0234 -3.4109 1.2800 19331TIP3 H214568 4.106 7.375 11.000 -0.7355 1.3594 -3.1700 19332TIP3 OH214569 0.734 3.495 3.567 0.5286 0.1733 0.2604 19332TIP3 H114570 0.690 3.448 3.496 -2.2897 1.2901 1.1405 19332TIP3 H214571 0.748 3.428 3.634 -0.0901 -0.1439 0.0799 19333TIP3 OH214572 3.268 7.293 9.499 0.1558 -0.2506 0.1286 19333TIP3 H114573 3.260 7.387 9.483 -0.1632 -0.2313 0.3844 19333TIP3 H214574 3.293 7.256 9.415 -0.0359 0.0232 -0.0503 19334TIP3 OH214575 5.641 0.597 10.347 -0.1172 -0.4792 0.5883 19334TIP3 H114576 5.558 0.551 10.362 -0.0766 -0.1923 1.8190 19334TIP3 H214577 5.708 0.533 10.373 -0.0286 -0.1028 1.3207 19335TIP3 OH214578 10.508 5.934 3.318 0.0349 -0.4651 -0.2272 19335TIP3 H114579 10.463 5.930 3.402 -0.6965 2.6438 -0.3271 19335TIP3 H214580 10.599 5.915 3.338 -0.7492 -4.1778 0.4294 19336TIP3 OH214581 11.306 6.054 11.353 -0.2594 -0.3230 -0.6158 19336TIP3 H114582 11.293 6.140 11.393 -0.0491 -0.7602 0.4024 19336TIP3 H214583 11.229 6.003 11.378 0.4758 -1.0000 0.3335 19337TIP3 OH214584 2.650 5.523 10.705 -0.0471 -0.3331 0.0154 19337TIP3 H114585 2.694 5.447 10.667 -0.3097 -0.8399 0.7035 19337TIP3 H214586 2.588 5.486 10.767 0.2776 0.4784 0.8442 19338TIP3 OH214587 1.787 2.884 10.925 -0.1127 0.2578 -0.5381 19338TIP3 H114588 1.799 2.979 10.929 -0.1289 0.2063 1.8933 19338TIP3 H214589 1.762 2.859 11.014 0.3481 -2.0949 -1.0096 19339TIP3 OH214590 0.211 4.988 3.373 -0.4710 0.1623 -0.1054 19339TIP3 H114591 0.135 4.975 3.431 -0.1161 0.6181 0.4736 19339TIP3 H214592 0.275 4.923 3.402 -0.2641 0.4416 0.0691 19340TIP3 OH214593 6.802 4.130 2.164 0.3462 0.4055 0.0550 19340TIP3 H114594 6.842 4.122 2.078 -0.9781 0.6693 -0.6228 19340TIP3 H214595 6.750 4.211 2.158 -1.5534 -0.7264 0.2993 19341TIP3 OH214596 7.381 10.400 9.643 -0.0157 -0.0768 0.0367 19341TIP3 H114597 7.324 10.424 9.570 0.0557 -1.2081 -0.4135 19341TIP3 H214598 7.326 10.410 9.721 -0.2530 0.6300 -0.2109 19342TIP3 OH214599 9.022 0.654 3.598 0.2602 -0.4391 -0.3498 19342TIP3 H114600 9.039 0.696 3.682 0.0044 0.5039 -0.7488 19342TIP3 H214601 8.986 0.725 3.543 2.6874 -0.3578 -2.0083 19343TIP3 OH214602 7.013 7.889 12.713 0.4274 -0.4113 0.1187 19343TIP3 H114603 6.969 7.970 12.685 -0.1278 -0.2614 1.3762 19343TIP3 H214604 7.097 7.917 12.747 0.9546 -0.5607 -0.9892 19344TIP3 OH214605 7.171 7.694 12.003 0.6940 0.0670 0.3232 19344TIP3 H114606 7.230 7.649 11.943 -0.7236 -2.4545 0.6661 19344TIP3 H214607 7.226 7.720 12.077 2.1743 1.8833 -1.3259 19345TIP3 OH214608 7.277 8.165 11.204 -0.0426 -0.7039 -0.4043 19345TIP3 H114609 7.205 8.217 11.168 -1.6641 -1.2120 1.8777 19345TIP3 H214610 7.311 8.218 11.276 1.6075 -0.6871 -1.1571 19346TIP3 OH214611 8.767 5.444 10.247 0.0258 0.0370 0.3652 19346TIP3 H114612 8.820 5.523 10.238 -1.2708 0.8741 -0.3273 19346TIP3 H214613 8.830 5.372 10.247 1.1188 0.9267 -1.3023 19347TIP3 OH214614 7.332 1.867 0.079 0.5170 -0.5990 -0.3769 19347TIP3 H114615 7.348 1.811 0.003 -1.2137 -1.1133 -0.3990 19347TIP3 H214616 7.408 1.925 0.082 1.4547 -1.7141 -1.4579 19348TIP3 OH214617 6.239 0.289 1.405 0.0965 0.1187 -0.4483 19348TIP3 H114618 6.315 0.337 1.372 -1.1818 1.0715 -2.2611 19348TIP3 H214619 6.261 0.197 1.393 0.0334 0.3933 -3.4972 19349TIP3 OH214620 9.497 6.086 1.201 -0.1116 0.0327 0.3171 19349TIP3 H114621 9.515 6.166 1.152 2.0665 -0.9174 -0.5603 19349TIP3 H214622 9.581 6.064 1.242 -0.3863 -2.2766 -0.2089 19350TIP3 OH214623 7.752 1.806 12.941 0.0062 0.4652 -0.0062 19350TIP3 H114624 7.843 1.822 12.918 0.6507 -0.8268 1.4552 19350TIP3 H214625 7.704 1.821 12.859 1.3286 2.4203 -0.4975 19351TIP3 OH214626 6.044 0.757 4.054 0.7414 -0.0283 0.1533 19351TIP3 H114627 6.060 0.749 4.149 -1.1080 -1.1831 0.4136 19351TIP3 H214628 6.020 0.849 4.042 0.8552 0.0992 0.8394 19352TIP3 OH214629 6.180 0.252 12.857 -0.4564 0.3851 -0.2832 19352TIP3 H114630 6.173 0.284 12.767 -0.0643 2.5358 0.3943 19352TIP3 H214631 6.274 0.236 12.869 -0.6431 -1.1667 -0.6092 19353TIP3 OH214632 3.539 9.814 10.028 -0.1679 -0.2841 0.1296 19353TIP3 H114633 3.583 9.878 9.971 -1.7041 -0.1671 -0.9758 19353TIP3 H214634 3.584 9.731 10.011 -1.3797 -0.5178 -2.2305 19354TIP3 OH214635 2.066 3.401 2.235 -0.5529 0.3463 0.0770 19354TIP3 H114636 2.095 3.427 2.322 -1.0074 -0.7230 0.5646 19354TIP3 H214637 1.971 3.392 2.242 -0.7144 1.1744 -0.7946 19355TIP3 OH214638 6.140 10.167 8.844 0.0185 0.4203 -0.9643 19355TIP3 H114639 6.182 10.176 8.758 0.7563 -0.9991 -0.7884 19355TIP3 H214640 6.066 10.108 8.827 -0.7603 1.3447 -0.8900 19356TIP3 OH214641 4.427 0.195 9.136 -0.0177 -0.0809 0.5156 19356TIP3 H114642 4.466 0.108 9.135 -0.4798 -0.2933 0.2451 19356TIP3 H214643 4.338 0.182 9.102 0.3764 0.7190 -0.9170 19357TIP3 OH214644 5.177 7.410 11.504 -0.2028 0.0379 0.2925 19357TIP3 H114645 5.087 7.378 11.503 0.3050 -1.4501 0.3727 19357TIP3 H214646 5.221 7.360 11.436 1.2005 -1.2028 2.0413 19358TIP3 OH214647 3.734 0.260 3.824 -0.6083 0.2622 0.4198 19358TIP3 H114648 3.781 0.185 3.859 2.7346 2.0896 0.3185 19358TIP3 H214649 3.686 0.226 3.749 2.7232 -1.4656 -1.1483 19359TIP3 OH214650 3.214 3.328 12.655 0.2328 -0.2910 -0.1047 19359TIP3 H114651 3.258 3.290 12.579 -1.5921 -1.1540 -0.7639 19359TIP3 H214652 3.151 3.390 12.619 0.1939 0.1974 0.7727 19360TIP3 OH214653 2.851 4.792 12.520 0.3927 0.0964 -0.2535 19360TIP3 H114654 2.864 4.716 12.577 2.0111 -0.8419 -1.7429 19360TIP3 H214655 2.779 4.841 12.560 2.1889 0.1791 3.2327 19361TIP3 OH214656 11.699 10.018 11.025 -0.2855 -0.5431 -0.0804 19361TIP3 H114657 11.765 10.067 10.975 -0.2778 0.8208 1.1840 19361TIP3 H214658 11.739 9.932 11.039 1.8407 0.5994 1.6710 19362TIP3 OH214659 10.590 11.327 10.829 -0.0356 0.4347 -0.8716 19362TIP3 H114660 10.584 11.236 10.855 -0.9559 0.6845 -0.1791 19362TIP3 H214661 10.500 11.356 10.817 0.2447 1.2226 -1.1907 19363TIP3 OH214662 4.245 3.985 9.184 0.5328 -0.4739 0.5059 19363TIP3 H114663 4.156 4.017 9.172 0.3240 -1.5896 -1.3228 19363TIP3 H214664 4.236 3.891 9.196 1.4831 -0.6729 -0.2145 19364TIP3 OH214665 7.215 10.038 1.216 0.2011 0.4090 -0.1564 19364TIP3 H114666 7.154 9.965 1.218 1.3184 -0.5562 0.6201 19364TIP3 H214667 7.163 10.113 1.189 -1.3986 -0.2821 0.8884 19365TIP3 OH214668 4.916 6.027 3.239 -0.0377 0.6362 0.3544 19365TIP3 H114669 5.004 6.058 3.218 1.2245 -3.0847 -0.6882 19365TIP3 H214670 4.872 6.022 3.154 -0.5844 0.6327 0.6351 19366TIP3 OH214671 7.293 11.285 4.983 0.1673 -0.7878 -0.4516 19366TIP3 H114672 7.210 11.290 4.937 0.0148 -1.6245 -0.2787 19366TIP3 H214673 7.353 11.339 4.931 -0.6626 0.4778 -0.1456 19367TIP3 OH214674 8.101 0.350 3.406 0.7228 0.3018 -0.1206 19367TIP3 H114675 8.137 0.275 3.359 1.3909 0.3095 0.3580 19367TIP3 H214676 8.071 0.410 3.337 0.7937 -0.1123 -0.5140 19368TIP3 OH214677 4.297 1.858 10.733 0.0511 0.4923 -0.0496 19368TIP3 H114678 4.305 1.805 10.653 2.3117 0.7223 -0.0432 19368TIP3 H214679 4.238 1.929 10.708 -2.2862 -1.4282 -0.3367 19369TIP3 OH214680 1.290 0.066 3.402 0.2899 -1.0469 -0.3412 19369TIP3 H114681 1.310 0.151 3.362 -0.0706 -1.1564 -0.7600 19369TIP3 H214682 1.283 0.084 3.495 -0.1028 -0.5513 -0.4613 19370TIP3 OH214683 9.305 0.844 4.689 -0.1108 -0.6335 0.4855 19370TIP3 H114684 9.306 0.934 4.724 -0.4390 -1.2232 2.1294 19370TIP3 H214685 9.394 0.812 4.703 -0.3616 -1.0271 1.2711 19371TIP3 OH214686 11.001 9.028 8.666 -0.3926 0.0839 0.1839 19371TIP3 H114687 10.983 9.098 8.729 4.2602 1.1233 0.7305 19371TIP3 H214688 11.045 8.961 8.717 0.7207 -0.4465 -1.3940 19372TIP3 OH214689 0.743 5.787 11.065 0.4670 0.0428 0.4735 19372TIP3 H114690 0.814 5.818 11.008 1.2901 0.0359 1.4593 19372TIP3 H214691 0.778 5.796 11.153 -0.5108 -0.6361 0.9483 19373TIP3 OH214692 3.149 5.470 12.838 -0.0482 -0.0152 -0.3249 19373TIP3 H114693 3.078 5.418 12.873 1.6632 -0.9862 1.9419 19373TIP3 H214694 3.167 5.431 12.752 0.2073 -2.2541 0.6789 19374TIP3 OH214695 2.935 0.225 4.472 0.3639 0.0647 -0.7841 19374TIP3 H114696 3.024 0.228 4.508 0.0005 -0.1655 0.1863 19374TIP3 H214697 2.947 0.208 4.379 1.3330 -0.4034 -0.5930 19375TIP3 OH214698 3.082 3.825 1.254 0.8901 -0.3584 -0.3506 19375TIP3 H114699 3.082 3.896 1.317 -2.0948 -0.1246 -0.4786 19375TIP3 H214700 3.039 3.752 1.299 -0.9653 -0.3043 -1.8941 19376TIP3 OH214701 1.072 2.593 2.316 0.5667 0.1729 0.1009 19376TIP3 H114702 1.079 2.570 2.409 -0.9393 -0.5450 0.0751 19376TIP3 H214703 1.136 2.536 2.273 1.8658 1.0891 0.7512 19377TIP3 OH214704 9.031 2.754 10.097 0.5108 -0.2547 0.0893 19377TIP3 H114705 9.014 2.847 10.114 1.6449 0.6439 -3.0556 19377TIP3 H214706 9.070 2.722 10.179 0.5777 2.1465 1.0982 19378TIP3 OH214707 7.667 7.504 0.807 -0.2319 0.1388 0.5551 19378TIP3 H114708 7.614 7.575 0.843 -0.1364 0.4695 0.0559 19378TIP3 H214709 7.754 7.518 0.845 0.1385 1.1016 -0.5575 19379TIP3 OH214710 0.787 9.131 13.134 0.0292 -0.2663 -0.0730 19379TIP3 H114711 0.798 9.165 13.046 -0.5187 1.1962 0.3981 19379TIP3 H214712 0.863 9.164 13.183 -0.6980 0.6416 0.4789 19380TIP3 OH214713 3.838 2.720 0.809 0.0199 -0.2838 -0.1640 19380TIP3 H114714 3.933 2.719 0.819 -0.0691 1.2321 1.4209 19380TIP3 H214715 3.817 2.812 0.792 -1.2168 -0.4530 0.3657 19381TIP3 OH214716 8.877 1.440 9.398 0.2906 0.0120 0.2390 19381TIP3 H114717 8.815 1.425 9.327 1.9208 0.4279 -1.3550 19381TIP3 H214718 8.829 1.418 9.478 -1.5512 -0.6461 -0.9985 19382TIP3 OH214719 1.172 8.636 2.770 0.3591 0.5335 -0.3430 19382TIP3 H114720 1.220 8.717 2.753 0.3046 0.0411 -3.4494 19382TIP3 H214721 1.232 8.566 2.743 0.1877 -0.4789 1.7122 19383TIP3 OH214722 3.908 9.952 12.488 0.1224 -0.5748 0.6814 19383TIP3 H114723 3.964 10.022 12.454 -0.9537 0.1481 0.3281 19383TIP3 H214724 3.924 9.878 12.429 -1.5398 0.5818 -1.3591 19384TIP3 OH214725 10.774 10.472 0.598 0.4449 0.4046 0.3123 19384TIP3 H114726 10.854 10.489 0.647 0.7392 -0.6305 0.2238 19384TIP3 H214727 10.752 10.555 0.557 3.2006 0.0772 -2.2013 19385TIP3 OH214728 8.151 0.852 2.421 -0.1407 0.8336 0.0238 19385TIP3 H114729 8.211 0.916 2.461 0.9020 0.3275 -0.6793 19385TIP3 H214730 8.172 0.855 2.327 -0.3594 -0.2423 -0.0720 19386TIP3 OH214731 8.968 6.728 8.942 -0.3584 0.1961 -0.0983 19386TIP3 H114732 9.009 6.815 8.936 0.6231 -0.2182 0.4330 19386TIP3 H214733 8.907 6.737 9.016 1.8098 -0.3335 1.8833 19387TIP3 OH214734 4.349 1.667 10.498 -0.2677 -0.3190 0.6231 19387TIP3 H114735 4.436 1.634 10.516 0.3305 0.3425 -0.8781 19387TIP3 H214736 4.332 1.644 10.406 -0.0313 2.8610 -0.3611 19388TIP3 OH214737 8.799 1.177 10.554 -0.1070 -0.5223 -0.5101 19388TIP3 H114738 8.757 1.254 10.515 -0.5476 -0.4660 0.0567 19388TIP3 H214739 8.792 1.192 10.649 0.2306 -1.0330 -0.4024 19389TIP3 OH214740 8.316 1.075 12.030 -0.1124 0.0628 0.3837 19389TIP3 H114741 8.271 0.992 12.043 -1.4859 0.5318 -1.0756 19389TIP3 H214742 8.310 1.091 11.936 1.5303 1.0536 0.4166 19390TIP3 OH214743 5.256 5.716 12.101 0.2024 -0.4999 -0.2938 19390TIP3 H114744 5.343 5.739 12.069 0.5977 0.5289 1.3605 19390TIP3 H214745 5.199 5.786 12.069 -0.0604 -1.2090 -1.4332 19391TIP3 OH214746 3.423 1.890 2.157 0.3818 -0.0441 -0.0234 19391TIP3 H114747 3.511 1.876 2.191 -0.3077 -2.0075 1.1295 19391TIP3 H214748 3.369 1.904 2.235 -0.3659 0.9718 -0.6985 19392TIP3 OH214749 10.610 8.661 8.933 0.3235 -0.4576 -0.2483 19392TIP3 H114750 10.524 8.643 8.894 0.5384 0.4265 -1.1642 19392TIP3 H214751 10.601 8.748 8.971 0.9695 -0.1307 -0.8277 19393TIP3 OH214752 6.150 4.238 1.140 -0.7040 0.5610 -0.1203 19393TIP3 H114753 6.241 4.262 1.125 -0.1873 -1.4099 -0.5287 19393TIP3 H214754 6.113 4.226 1.052 -0.7254 -0.6872 0.0349 19394TIP3 OH214755 2.813 11.681 3.002 -0.2672 -0.4942 0.3449 19394TIP3 H114756 2.843 11.710 2.915 1.3386 -0.0085 1.0212 19394TIP3 H214757 2.727 11.720 3.012 0.9804 2.4503 0.3851 19395TIP3 OH214758 7.672 6.442 10.686 -0.1503 0.0409 -0.0459 19395TIP3 H114759 7.594 6.419 10.637 -1.5756 0.5847 1.8226 19395TIP3 H214760 7.683 6.371 10.750 1.5665 -0.5879 -0.9851 19396TIP3 OH214761 1.692 4.617 12.563 -0.1819 0.0357 0.5953 19396TIP3 H114762 1.682 4.577 12.649 3.1244 -1.4649 0.4472 19396TIP3 H214763 1.627 4.688 12.561 -2.5762 -1.8695 3.0061 19397TIP3 OH214764 0.934 11.466 1.026 0.1667 0.5706 -0.0541 19397TIP3 H114765 1.021 11.443 0.994 -0.6550 -1.0712 -1.2451 19397TIP3 H214766 0.934 11.562 1.029 1.2111 0.7087 -2.4217 19398TIP3 OH214767 9.368 0.075 0.666 0.6671 -0.2676 0.1847 19398TIP3 H114768 9.280 0.111 0.672 1.2182 1.1743 -0.1921 19398TIP3 H214769 9.361 0.005 0.600 0.0226 0.4967 -0.5731 19399TIP3 OH214770 10.070 2.484 0.306 -0.6259 0.0656 0.1900 19399TIP3 H114771 10.087 2.572 0.275 -0.6098 -0.2464 -0.7181 19399TIP3 H214772 10.142 2.464 0.366 0.1953 0.1217 -0.7574 19400TIP3 OH214773 10.089 7.936 12.367 -0.2690 -0.0290 -0.6339 19400TIP3 H114774 10.000 7.947 12.332 0.1004 0.8566 -1.3209 19400TIP3 H214775 10.118 8.025 12.387 0.5292 -0.3014 -0.5590 19401TIP3 OH214776 10.187 5.895 11.617 -0.3424 -0.2763 -0.5838 19401TIP3 H114777 10.104 5.855 11.641 -0.1606 -0.4829 -0.2908 19401TIP3 H214778 10.252 5.849 11.670 -0.1907 0.8016 0.2113 19402TIP3 OH214779 6.054 1.457 3.423 -0.1458 -1.0953 -0.1374 19402TIP3 H114780 6.068 1.456 3.329 -1.0942 3.2201 -0.5311 19402TIP3 H214781 6.047 1.365 3.447 1.1855 -2.4210 -4.0517 19403TIP3 OH214782 0.295 10.415 0.767 0.0695 -0.1406 -0.0340 19403TIP3 H114783 0.388 10.437 0.769 -0.4073 2.0612 1.5723 19403TIP3 H214784 0.264 10.449 0.683 1.0381 -2.8463 -1.6181 19404TIP3 OH214785 6.843 3.219 10.422 0.1156 -0.1805 0.1276 19404TIP3 H114786 6.923 3.168 10.414 0.4099 -0.0021 1.6439 19404TIP3 H214787 6.797 3.179 10.496 0.0042 1.2758 0.8741 19405TIP3 OH214788 6.357 7.186 2.285 -0.0962 0.7770 0.4398 19405TIP3 H114789 6.280 7.130 2.301 2.6051 -2.8462 2.2866 19405TIP3 H214790 6.410 7.176 2.364 1.6824 4.3458 -0.1162 19406TIP3 OH214791 10.375 11.438 1.046 0.0335 0.3763 0.1672 19406TIP3 H114792 10.366 11.475 1.134 -0.6520 0.4216 0.0884 19406TIP3 H214793 10.452 11.480 1.010 -0.5042 1.4435 0.2242 19407TIP3 OH214794 8.029 4.237 2.927 -0.1198 -0.1527 -0.2865 19407TIP3 H114795 8.051 4.149 2.958 0.0618 -0.2768 -0.7696 19407TIP3 H214796 8.107 4.289 2.945 -0.3681 0.0101 0.3661 19408TIP3 OH214797 7.318 4.095 0.096 0.0881 -0.2916 -0.0164 19408TIP3 H114798 7.398 4.141 0.071 -0.2658 1.2572 1.4987 19408TIP3 H214799 7.259 4.109 0.023 -0.0203 1.7958 0.3962 19409TIP3 OH214800 3.109 9.560 3.720 -0.2860 -0.2258 -0.8955 19409TIP3 H114801 3.166 9.567 3.643 0.6932 -0.7122 -0.2484 19409TIP3 H214802 3.170 9.549 3.793 -1.2392 -1.0969 -0.2081 19410TIP3 OH214803 1.365 3.826 11.636 0.4785 -0.5597 -0.2042 19410TIP3 H114804 1.447 3.819 11.685 0.2627 -1.5863 0.0334 19410TIP3 H214805 1.368 3.913 11.597 1.4737 -0.4106 0.1696 19411TIP3 OH214806 9.539 8.118 3.957 0.2498 0.0430 -0.0405 19411TIP3 H114807 9.533 8.062 4.035 1.8294 1.7552 1.4137 19411TIP3 H214808 9.478 8.189 3.975 0.2870 0.2111 -0.5829 19412TIP3 OH214809 2.874 6.826 12.520 0.1739 0.5555 -0.1550 19412TIP3 H114810 2.960 6.814 12.560 0.5497 -0.3075 -1.1536 19412TIP3 H214811 2.879 6.912 12.478 0.8826 0.1401 -0.9530 19413TIP3 OH214812 0.779 3.440 11.086 -0.0719 -0.0591 -0.5361 19413TIP3 H114813 0.734 3.499 11.026 1.2368 1.4416 -0.1362 19413TIP3 H214814 0.837 3.498 11.136 2.5566 -1.8732 -1.2792 19414TIP3 OH214815 7.013 5.391 10.432 0.3053 -0.0065 0.0134 19414TIP3 H114816 7.029 5.368 10.340 -0.9567 -1.7062 0.1804 19414TIP3 H214817 7.088 5.355 10.479 2.0928 2.7307 -0.5055 19415TIP3 OH214818 0.786 8.644 3.807 0.2411 -0.1005 0.8736 19415TIP3 H114819 0.839 8.565 3.811 -0.8994 -1.0494 -0.9977 19415TIP3 H214820 0.820 8.692 3.731 0.0619 0.5302 1.1896 19416TIP3 OH214821 3.006 8.085 2.331 0.1375 0.3295 -0.2758 19416TIP3 H114822 2.966 8.143 2.396 0.7412 -0.8073 1.1800 19416TIP3 H214823 2.946 8.087 2.257 -0.9750 1.1112 0.5980 19417TIP3 OH214824 10.819 7.866 1.654 -0.0318 0.8540 0.1213 19417TIP3 H114825 10.752 7.898 1.714 0.2816 2.2064 -0.2056 19417TIP3 H214826 10.889 7.931 1.659 1.2571 -0.5109 0.4275 19418TIP3 OH214827 6.183 8.830 0.090 0.6684 -0.0155 -0.1007 19418TIP3 H114828 6.165 8.835 0.184 0.1554 -0.7763 -0.1459 19418TIP3 H214829 6.276 8.808 0.084 0.0412 -3.2526 0.3392 19419TIP3 OH214830 6.065 10.106 4.969 0.0136 -0.3465 0.1139 19419TIP3 H114831 6.061 10.012 4.953 1.5613 -0.1751 -1.6879 19419TIP3 H214832 6.151 10.133 4.936 0.2204 1.4947 1.9065 19420TIP3 OH214833 7.157 3.924 9.966 -0.1002 0.2438 0.7939 19420TIP3 H114834 7.226 3.899 9.905 -0.4180 0.6009 0.2767 19420TIP3 H214835 7.086 3.861 9.948 -0.7792 1.2699 -0.2862 19421TIP3 OH214836 4.543 0.277 3.865 0.6349 -0.0063 -0.1927 19421TIP3 H114837 4.588 0.291 3.948 0.2394 -0.6564 0.1360 19421TIP3 H214838 4.501 0.191 3.874 -1.8695 1.1681 0.0512 19422TIP3 OH214839 0.468 9.046 11.007 0.4162 0.4686 -0.1640 19422TIP3 H114840 0.507 9.105 11.072 0.6505 0.5941 -0.4177 19422TIP3 H214841 0.387 9.091 10.981 -0.1617 -0.0164 0.7093 19423TIP3 OH214842 5.055 7.173 0.466 0.0822 -0.0226 0.1696 19423TIP3 H114843 5.054 7.266 0.445 -2.0929 0.5711 2.4323 19423TIP3 H214844 5.129 7.163 0.527 0.5320 0.1219 -0.3439 19424TIP3 OH214845 7.416 3.931 1.868 -0.5263 -0.4615 0.2065 19424TIP3 H114846 7.366 3.852 1.847 0.1757 -1.3363 1.6685 19424TIP3 H214847 7.453 3.959 1.784 -0.7256 -1.7209 -0.3226 19425TIP3 OH214848 7.967 4.314 0.228 -0.1361 -1.2265 0.0358 19425TIP3 H114849 7.990 4.278 0.314 0.7039 -1.2022 -0.1686 19425TIP3 H214850 8.022 4.391 0.219 0.6149 -1.8546 -0.9884 19426TIP3 OH214851 6.309 7.017 9.417 -0.1954 0.5982 0.2408 19426TIP3 H114852 6.402 7.039 9.412 0.3304 -1.5893 -2.0335 19426TIP3 H214853 6.299 6.974 9.502 1.8040 -2.3531 -0.8436 19427TIP3 OH214854 6.306 7.639 11.500 -0.2046 0.2066 0.1583 19427TIP3 H114855 6.254 7.690 11.438 -1.0870 -0.1113 0.6253 19427TIP3 H214856 6.258 7.557 11.511 1.9468 -1.4357 -1.7208 19428TIP3 OH214857 10.945 2.612 12.027 -0.2570 -0.7831 0.1510 19428TIP3 H114858 10.920 2.696 11.989 2.6937 0.7881 1.3260 19428TIP3 H214859 10.989 2.566 11.955 0.4456 -0.1643 0.1717 19429TIP3 OH214860 4.986 5.181 12.025 -0.0093 -0.0750 0.1593 19429TIP3 H114861 4.909 5.181 12.082 -0.3506 -0.8450 -0.2885 19429TIP3 H214862 4.981 5.264 11.978 0.0955 0.4243 0.9942 19430TIP3 OH214863 5.865 3.864 3.999 -0.5116 0.1577 0.3506 19430TIP3 H114864 5.811 3.792 4.029 -0.5374 -0.5328 -1.2573 19430TIP3 H214865 5.803 3.927 3.961 -0.2666 -0.6961 -1.6178 19431TIP3 OH214866 5.221 5.946 9.670 -0.1000 -0.1309 -0.2603 19431TIP3 H114867 5.237 5.971 9.579 0.7890 -1.3523 -0.4650 19431TIP3 H214868 5.138 5.989 9.693 -0.8058 -0.5201 -1.9309 19432TIP3 OH214869 2.685 4.393 0.855 0.2141 0.2634 -0.2873 19432TIP3 H114870 2.648 4.305 0.866 -0.3305 0.4430 -0.6536 19432TIP3 H214871 2.732 4.389 0.771 -0.6932 0.6150 -0.8240 19433TIP3 OH214872 9.052 3.921 0.585 0.2594 0.3984 0.7588 19433TIP3 H114873 9.113 3.849 0.601 0.5724 1.0377 2.6733 19433TIP3 H214874 9.073 3.951 0.496 1.3133 -0.7152 0.6035 19434TIP3 OH214875 8.867 0.975 1.310 -0.4929 0.2977 0.2704 19434TIP3 H114876 8.919 0.917 1.365 -0.4647 0.0788 0.0130 19434TIP3 H214877 8.931 1.030 1.266 -0.4007 -0.6643 -0.8418 19435TIP3 OH214878 4.199 1.765 0.558 0.6359 0.2482 -0.5503 19435TIP3 H114879 4.186 1.809 0.474 1.7293 3.2544 0.6922 19435TIP3 H214880 4.294 1.764 0.570 0.5674 -1.2487 0.1397 19436TIP3 OH214881 4.721 6.839 11.100 0.2996 0.1872 -0.3704 19436TIP3 H114882 4.701 6.775 11.168 1.5325 1.3113 1.1163 19436TIP3 H214883 4.636 6.861 11.062 -0.1555 -2.2992 -0.9670 19437TIP3 OH214884 0.540 1.522 0.485 -0.3289 -0.6125 0.1441 19437TIP3 H114885 0.455 1.515 0.441 0.7954 0.5358 -2.4325 19437TIP3 H214886 0.529 1.595 0.546 -0.8614 0.3822 -1.1007 19438TIP3 OH214887 10.156 10.560 3.464 0.4341 -0.1826 0.0914 19438TIP3 H114888 10.084 10.549 3.402 0.1701 1.6514 0.0306 19438TIP3 H214889 10.186 10.650 3.452 2.6421 -0.8263 0.2490 19439TIP3 OH214890 10.334 9.664 9.021 -0.0899 0.1161 0.4910 19439TIP3 H114891 10.402 9.657 9.088 -0.1373 -0.2643 0.5052 19439TIP3 H214892 10.371 9.619 8.945 1.2156 3.0575 -0.7926 19440TIP3 OH214893 5.813 9.440 11.480 0.0816 0.0832 -0.1703 19440TIP3 H114894 5.761 9.362 11.462 1.1310 -0.3618 -1.4694 19440TIP3 H214895 5.903 9.409 11.482 0.3994 1.0017 0.9906 19441TIP3 OH214896 8.357 4.116 9.095 -0.1102 -0.3851 -0.3089 19441TIP3 H114897 8.369 4.199 9.140 1.2343 -0.8938 0.3310 19441TIP3 H214898 8.379 4.135 9.003 -1.2516 0.2801 -0.4582 19442TIP3 OH214899 5.987 2.508 12.761 0.2346 -0.3836 0.0657 19442TIP3 H114900 5.972 2.591 12.808 2.6741 -0.2055 0.6639 19442TIP3 H214901 6.058 2.528 12.700 -0.3246 -1.6317 -1.0368 19443TIP3 OH214902 11.113 11.131 8.496 -0.3311 -0.5120 -0.0049 19443TIP3 H114903 11.134 11.139 8.403 0.5392 0.1144 0.2251 19443TIP3 H214904 11.024 11.165 8.504 -0.3080 -0.3055 -0.5696 19444TIP3 OH214905 9.155 7.195 1.312 0.3018 0.6248 -0.0757 19444TIP3 H114906 9.115 7.282 1.314 -0.3224 0.3383 0.8150 19444TIP3 H214907 9.245 7.209 1.342 0.5204 1.1073 -0.9413 19445TIP3 OH214908 3.165 1.752 3.219 -0.0152 -0.1373 -0.0834 19445TIP3 H114909 3.083 1.702 3.222 -0.9189 1.1399 -1.5546 19445TIP3 H214910 3.137 1.843 3.210 1.5839 0.4149 0.1667 19446TIP3 OH214911 7.613 8.803 12.605 -0.2847 0.3169 0.5941 19446TIP3 H114912 7.562 8.775 12.681 -1.1606 -1.2296 -0.5193 19446TIP3 H214913 7.558 8.782 12.530 1.0028 0.8443 -0.5427 19447TIP3 OH214914 1.689 11.190 9.042 0.1689 0.5298 0.1118 19447TIP3 H114915 1.738 11.199 8.960 0.9256 -0.4139 0.4434 19447TIP3 H214916 1.689 11.278 9.079 -0.5479 1.0663 -1.0803 19448TIP3 OH214917 4.208 7.204 5.347 -0.3671 -0.2236 0.3800 19448TIP3 H114918 4.173 7.211 5.258 1.8380 0.6231 -0.4803 19448TIP3 H214919 4.131 7.213 5.404 -1.6465 0.6951 -1.4062 19449TIP3 OH214920 2.734 10.287 2.085 -0.1686 -0.0981 -0.7345 19449TIP3 H114921 2.826 10.310 2.099 -0.5281 0.3555 1.2081 19449TIP3 H214922 2.717 10.217 2.148 -0.8685 -1.0526 -1.9257 19450TIP3 OH214923 4.377 8.410 0.922 -0.3285 -0.3771 -0.1501 19450TIP3 H114924 4.412 8.367 0.844 0.2273 -0.7414 0.2889 19450TIP3 H214925 4.449 8.407 0.986 -0.9866 -0.6631 0.5971 19451TIP3 OH214926 6.461 4.923 9.849 0.0337 0.1413 -0.4127 19451TIP3 H114927 6.513 4.983 9.902 -0.6415 -0.3107 0.8052 19451TIP3 H214928 6.497 4.836 9.868 1.1582 0.1305 -2.3385 19452TIP3 OH214929 4.517 7.142 1.918 -0.4196 -0.1814 0.2307 19452TIP3 H114930 4.611 7.155 1.905 -0.4565 1.7729 1.5195 19452TIP3 H214931 4.482 7.129 1.830 0.8007 1.1436 -0.4924 19453TIP3 OH214932 4.827 6.384 1.905 -0.3051 0.8696 0.1432 19453TIP3 H114933 4.843 6.454 1.968 0.5122 -0.9727 2.0974 19453TIP3 H214934 4.895 6.320 1.923 -1.5787 -0.8621 -0.9213 19454TIP3 OH214935 0.803 9.214 1.051 -0.3033 -0.0260 0.1361 19454TIP3 H114936 0.775 9.169 0.972 -0.9541 1.0761 -0.2758 19454TIP3 H214937 0.893 9.242 1.032 -0.4443 0.2035 -0.2031 19455TIP3 OH214938 11.050 8.972 2.961 -0.4292 0.0002 -0.5037 19455TIP3 H114939 11.069 9.007 2.874 -0.3095 1.0363 -0.0785 19455TIP3 H214940 11.035 9.049 3.015 -1.6069 -0.6543 0.1547 19456TIP3 OH214941 10.614 1.080 0.588 -0.3027 -0.6803 -0.1700 19456TIP3 H114942 10.611 1.175 0.577 0.8074 -0.3565 1.8006 19456TIP3 H214943 10.611 1.045 0.499 -1.1614 1.1695 -0.9155 19457TIP3 OH214944 3.621 6.741 4.953 -0.8098 0.0217 0.0044 19457TIP3 H114945 3.678 6.802 4.906 1.6631 0.0512 2.7404 19457TIP3 H214946 3.600 6.788 5.035 -0.4639 -1.9994 1.3099 19458TIP3 OH214947 3.570 0.992 8.999 0.0582 -0.3502 0.3650 19458TIP3 H114948 3.522 0.979 9.081 1.1063 -0.8192 0.9241 19458TIP3 H214949 3.528 0.932 8.938 0.7606 -1.7702 1.2158 19459TIP3 OH214950 3.480 4.643 12.428 0.2431 0.0439 -0.2325 19459TIP3 H114951 3.488 4.625 12.334 -0.4636 1.6078 -0.6274 19459TIP3 H214952 3.401 4.697 12.435 0.4837 0.2356 1.2231 19460TIP3 OH214953 5.890 9.571 3.116 0.1681 0.3329 -0.5328 19460TIP3 H114954 5.904 9.503 3.050 -3.4569 -1.6467 0.4788 19460TIP3 H214955 5.831 9.633 3.074 0.7069 0.9929 -0.3178 19461TIP3 OH214956 6.903 6.940 12.887 0.2287 0.4673 0.5944 19461TIP3 H114957 6.985 6.976 12.921 1.1341 0.3638 -1.3468 19461TIP3 H214958 6.887 6.861 12.939 1.7679 0.0868 0.5237 19462TIP3 OH214959 0.074 6.819 1.559 -0.1373 0.0489 -0.4271 19462TIP3 H114960 -0.004 6.825 1.614 -1.1932 4.2626 -2.0039 19462TIP3 H214961 0.143 6.862 1.610 -0.0697 0.3862 -0.7959 19463TIP3 OH214962 9.221 1.615 0.870 0.1301 0.8804 0.4901 19463TIP3 H114963 9.230 1.557 0.946 -0.2516 1.0689 0.6796 19463TIP3 H214964 9.209 1.556 0.796 0.0240 0.7074 0.6436 19464TIP3 OH214965 10.683 3.023 0.237 0.7564 -0.4079 0.1289 19464TIP3 H114966 10.705 2.931 0.249 0.6228 -0.4012 0.4330 19464TIP3 H214967 10.731 3.069 0.306 -1.2509 -0.5390 1.6938 19465TIP3 OH214968 6.198 0.016 9.403 0.6117 0.2203 -0.6187 19465TIP3 H114969 6.268 -0.020 9.458 -0.9402 -2.7094 -0.3880 19465TIP3 H214970 6.241 0.034 9.319 1.5634 -2.0650 -0.6774 19466TIP3 OH214971 1.648 2.773 1.269 -0.1892 0.7171 -0.1181 19466TIP3 H114972 1.600 2.744 1.192 0.3547 -0.0104 -0.1943 19466TIP3 H214973 1.618 2.714 1.339 -0.7132 1.4003 0.2424 19467TIP3 OH214974 8.285 10.193 2.724 -0.3397 -0.7941 -0.1557 19467TIP3 H114975 8.347 10.263 2.701 1.3279 -1.5929 1.5915 19467TIP3 H214976 8.207 10.239 2.753 0.9511 0.4489 1.5816 19468TIP3 OH214977 2.813 2.705 10.753 0.0187 0.4076 0.4302 19468TIP3 H114978 2.864 2.626 10.768 -1.5900 -0.2056 3.2726 19468TIP3 H214979 2.724 2.682 10.780 -0.7025 2.9204 0.4722 19469TIP3 OH214980 3.101 4.159 11.224 -0.2264 0.0331 0.1370 19469TIP3 H114981 3.123 4.230 11.163 -0.0033 -0.0445 0.1258 19469TIP3 H214982 3.173 4.096 11.214 -0.8230 -0.5729 -0.4341 19470TIP3 OH214983 8.348 0.405 10.705 0.4908 0.3999 -0.0325 19470TIP3 H114984 8.376 0.391 10.614 0.4045 -1.2808 0.1609 19470TIP3 H214985 8.429 0.402 10.756 0.5211 1.1772 -0.0243 19471TIP3 OH214986 9.690 6.524 11.860 -0.3923 -0.3993 0.3969 19471TIP3 H114987 9.697 6.463 11.786 -2.6840 0.4804 -0.6406 19471TIP3 H214988 9.759 6.588 11.845 -0.6098 -0.4286 -0.8361 19472TIP3 OH214989 0.290 2.403 13.141 -0.3093 -0.3143 0.1200 19472TIP3 H114990 0.345 2.350 13.083 0.6663 0.3599 0.3995 19472TIP3 H214991 0.318 2.493 13.123 0.1672 -0.1078 1.7844 19473TIP3 OH214992 11.559 5.160 10.779 0.4936 0.1420 0.1457 19473TIP3 H114993 11.604 5.129 10.701 0.4855 -0.5845 0.4269 19473TIP3 H214994 11.521 5.082 10.818 -1.7904 0.8160 -0.5471 19474TIP3 OH214995 4.683 5.150 12.563 0.3391 0.4324 0.6397 19474TIP3 H114996 4.593 5.155 12.530 0.4719 1.6595 0.4163 19474TIP3 H214997 4.674 5.117 12.652 -0.2040 -0.8469 0.1306 19475TIP3 OH214998 6.818 6.177 10.899 -0.2217 0.4016 -0.1563 19475TIP3 H114999 6.909 6.148 10.896 -0.3445 0.0724 -0.9967 19475TIP3 H215000 6.770 6.108 10.854 -0.9834 0.2325 0.8982 19476TIP3 OH215001 5.211 0.424 3.669 0.0137 0.8613 0.6901 19476TIP3 H115002 5.253 0.425 3.755 1.3521 -1.1522 0.1311 19476TIP3 H215003 5.273 0.379 3.612 -1.8174 0.0757 -0.8085 19477TIP3 OH215004 11.331 4.577 1.726 0.2994 -0.7634 0.2628 19477TIP3 H115005 11.364 4.508 1.669 0.3013 2.0839 -3.5275 19477TIP3 H215006 11.409 4.628 1.749 0.1191 -1.1739 1.9487 19478TIP3 OH215007 7.054 8.069 2.635 0.8177 -0.1008 0.2154 19478TIP3 H115008 7.143 8.038 2.619 0.1346 -1.8920 -0.3860 19478TIP3 H215009 7.039 8.052 2.728 0.9567 -0.2050 0.2187 19479TIP3 OH215010 9.907 6.484 3.755 0.2486 0.2982 -0.3451 19479TIP3 H115011 9.911 6.471 3.850 0.9713 0.6795 -0.3118 19479TIP3 H215012 9.850 6.559 3.744 -1.0888 -0.6905 -0.3178 19480TIP3 OH215013 1.809 9.983 12.197 -0.1186 -0.3885 0.0502 19480TIP3 H115014 1.852 10.034 12.266 -0.9062 0.0517 0.2343 19480TIP3 H215015 1.875 9.975 12.128 1.0515 -1.7425 1.2638 19481TIP3 OH215016 9.947 3.656 9.966 -0.5067 -0.4757 -0.1107 19481TIP3 H115017 9.996 3.736 9.986 -0.5327 -0.5534 0.2784 19481TIP3 H215018 9.900 3.675 9.885 -3.5359 1.2654 1.8610 19482TIP3 OH215019 9.894 4.698 12.989 -0.0408 0.1283 0.1977 19482TIP3 H115020 9.945 4.666 12.915 -0.7853 0.9153 -0.7009 19482TIP3 H215021 9.957 4.708 13.060 0.7275 -0.5009 -0.3782 19483TIP3 OH215022 11.401 0.199 1.652 -0.1793 -0.3597 -0.5491 19483TIP3 H115023 11.474 0.212 1.592 -0.5229 -0.6245 -1.0279 19483TIP3 H215024 11.323 0.215 1.599 -0.4645 0.6440 0.1328 19484TIP3 OH215025 3.901 2.214 9.950 0.0846 0.0755 0.2736 19484TIP3 H115026 3.868 2.233 9.862 0.8053 0.6960 0.1186 19484TIP3 H215027 3.826 2.181 9.998 -0.0683 -1.3438 -0.8901 19485TIP3 OH215028 1.446 2.392 0.313 0.2419 0.0946 0.2687 19485TIP3 H115029 1.462 2.425 0.225 -2.8734 0.5104 -0.2557 19485TIP3 H215030 1.363 2.432 0.339 1.5141 0.8302 3.8602 19486TIP3 OH215031 7.101 9.812 10.354 -0.2619 -0.1957 0.2222 19486TIP3 H115032 7.154 9.769 10.287 -0.0580 -0.9258 0.8435 19486TIP3 H215033 7.013 9.779 10.339 -0.2389 -0.2636 0.2352 19487TIP3 OH215034 6.973 4.376 9.223 -0.1291 0.1908 -0.3290 19487TIP3 H115035 6.951 4.398 9.313 0.6296 1.0499 -0.3441 19487TIP3 H215036 6.896 4.330 9.190 -0.3625 -0.2694 0.7930 19488TIP3 OH215037 6.225 6.405 2.663 -0.1390 -0.4532 0.6212 19488TIP3 H115038 6.190 6.347 2.596 -0.0687 -1.5265 1.4897 19488TIP3 H215039 6.181 6.489 2.648 1.8850 0.2266 -2.5138 19489TIP3 OH215040 3.258 4.281 2.502 -0.3893 -0.4897 -0.1270 19489TIP3 H115041 3.199 4.229 2.448 1.2808 -1.7653 -0.8160 19489TIP3 H215042 3.345 4.264 2.466 0.4814 0.8475 1.2188 19490TIP3 OH215043 4.980 2.338 0.801 -0.1410 0.4334 0.3088 19490TIP3 H115044 5.030 2.418 0.818 -0.3844 0.7931 -0.6061 19490TIP3 H215045 4.927 2.325 0.879 -1.1179 1.9283 -0.0793 19491TIP3 OH215046 2.333 4.681 10.610 0.4737 -0.1325 0.4071 19491TIP3 H115047 2.411 4.627 10.604 0.7168 0.0717 1.5081 19491TIP3 H215048 2.367 4.771 10.617 0.1589 -0.0597 1.0858 19492TIP3 OH215049 7.755 11.580 2.840 -0.2209 0.1757 0.3340 19492TIP3 H115050 7.754 11.608 2.932 -1.8463 -1.7359 0.9594 19492TIP3 H215051 7.838 11.533 2.831 -0.3636 -0.2221 1.0318 19493TIP3 OH215052 10.624 10.169 11.348 0.1818 -0.3540 -0.2184 19493TIP3 H115053 10.717 10.153 11.368 -0.2060 -1.1001 1.0853 19493TIP3 H215054 10.579 10.153 11.430 -1.0393 0.7921 -0.6375 19494TIP3 OH215055 3.489 3.730 9.222 -0.4985 0.2694 0.7438 19494TIP3 H115056 3.456 3.641 9.211 -1.5762 0.7521 -0.2234 19494TIP3 H215057 3.520 3.734 9.312 -1.6033 -0.7323 1.1883 19495TIP3 OH215058 1.795 3.407 12.480 -0.1327 -0.2166 -0.5421 19495TIP3 H115059 1.803 3.397 12.575 -1.1435 1.4089 -0.2523 19495TIP3 H215060 1.765 3.321 12.449 0.9829 -1.0128 0.4814 19496TIP3 OH215061 8.561 6.032 11.720 -0.3021 -0.0036 0.6601 19496TIP3 H115062 8.647 5.999 11.694 -1.0250 -1.6730 0.2700 19496TIP3 H215063 8.500 5.994 11.657 -1.1721 2.8259 -0.3867 19497TIP3 OH215064 7.481 4.241 10.029 0.0174 0.4434 -0.6824 19497TIP3 H115065 7.459 4.148 10.032 -1.5445 0.7197 -1.9183 19497TIP3 H215066 7.546 4.248 9.958 0.7690 0.2115 -0.0338 19498TIP3 OH215067 8.530 7.602 3.471 0.0611 -0.0053 -0.0911 19498TIP3 H115068 8.620 7.620 3.445 -0.2996 0.2288 -1.2571 19498TIP3 H215069 8.490 7.688 3.481 -1.1200 0.0408 -3.7055 19499TIP3 OH215070 8.668 6.701 3.525 -0.3708 0.2980 -0.0535 19499TIP3 H115071 8.610 6.777 3.521 -2.7110 -1.4172 -0.3353 19499TIP3 H215072 8.734 6.718 3.457 -1.5513 1.5257 -0.9471 19500TIP3 OH215073 7.716 2.562 2.520 -0.0339 0.4714 -0.0880 19500TIP3 H115074 7.742 2.484 2.471 -1.2441 -0.4224 0.6239 19500TIP3 H215075 7.638 2.594 2.474 -0.9523 -0.1521 0.9981 19501TIP3 OH215076 2.169 8.171 1.752 -0.5809 0.4566 0.2115 19501TIP3 H115077 2.146 8.084 1.784 0.7831 -0.1529 -0.3722 19501TIP3 H215078 2.253 8.191 1.794 -0.8148 1.4308 0.2304 19502TIP3 OH215079 3.035 8.348 9.700 0.6714 -0.1878 0.5917 19502TIP3 H115080 3.010 8.378 9.787 -2.2495 -1.1467 0.2177 19502TIP3 H215081 3.006 8.418 9.641 1.6743 -0.0032 0.3126 19503TIP3 OH215082 0.705 11.439 8.945 -0.9689 0.0014 0.5646 19503TIP3 H115083 0.619 11.469 8.915 -1.3631 0.1476 1.8022 19503TIP3 H215084 0.725 11.492 9.022 -0.8312 -1.5725 1.6779 19504TIP3 OH215085 6.423 3.521 9.895 -0.3288 -0.8540 0.8083 19504TIP3 H115086 6.365 3.596 9.900 -0.4153 -0.8953 0.4687 19504TIP3 H215087 6.488 3.545 9.829 0.4759 -0.5133 1.6981 19505TIP3 OH215088 3.401 5.832 8.516 0.1461 -0.6042 0.2343 19505TIP3 H115089 3.453 5.785 8.581 1.2503 0.9546 0.5462 19505TIP3 H215090 3.355 5.764 8.468 -0.1280 -1.8428 2.1527 19506TIP3 OH215091 2.372 0.378 2.405 -0.0434 0.5992 0.1368 19506TIP3 H115092 2.449 0.329 2.433 0.4570 2.0197 1.3794 19506TIP3 H215093 2.363 0.448 2.470 -0.5629 2.3181 -1.6741 19507TIP3 OH215094 0.502 9.608 2.726 -0.4930 -0.5240 0.6393 19507TIP3 H115095 0.430 9.549 2.748 -1.3814 0.2408 -0.1520 19507TIP3 H215096 0.474 9.651 2.645 1.3341 -0.9989 -0.2852 19508TIP3 OH215097 0.780 5.463 0.896 -0.6043 0.0271 0.1619 19508TIP3 H115098 0.862 5.502 0.927 0.0515 1.4523 -3.0122 19508TIP3 H215099 0.711 5.512 0.942 0.2794 0.5398 0.9821 19509TIP3 OH215100 3.439 1.278 12.224 -0.0879 -0.5357 -0.1113 19509TIP3 H115101 3.453 1.368 12.194 -0.2260 -1.3773 -3.0940 19509TIP3 H215102 3.513 1.260 12.283 0.6342 1.1391 -0.4583 19510TIP3 OH215103 7.930 4.831 10.155 -0.5199 -0.2639 -0.3106 19510TIP3 H115104 8.001 4.787 10.203 0.5151 -0.8967 -2.3092 19510TIP3 H215105 7.950 4.925 10.163 0.6107 -0.4418 -0.9261 19511TIP3 OH215106 5.690 0.982 10.115 0.1258 0.7242 -0.3780 19511TIP3 H115107 5.605 0.954 10.082 1.3029 -1.9623 -1.3835 19511TIP3 H215108 5.687 0.963 10.209 -0.6658 1.5276 -0.2239 19512TIP3 OH215109 11.409 1.645 10.827 -0.5793 -0.2616 0.1922 19512TIP3 H115110 11.440 1.616 10.741 -0.3406 -0.9241 0.4973 19512TIP3 H215111 11.468 1.717 10.850 -1.3896 0.7435 -0.7202 19513TIP3 OH215112 6.461 7.722 3.807 -0.2306 -0.1749 0.2275 19513TIP3 H115113 6.407 7.775 3.749 -0.4167 0.1334 0.6738 19513TIP3 H215114 6.504 7.660 3.749 0.4160 0.8136 -0.3793 19514TIP3 OH215115 3.623 7.940 13.011 0.3945 -0.9162 0.0787 19514TIP3 H115116 3.694 7.951 13.075 1.3954 0.1491 -1.1614 19514TIP3 H215117 3.667 7.907 12.933 -0.6120 -0.9856 -0.4611 19515TIP3 OH215118 8.861 8.454 11.687 -0.2182 -0.4672 0.7014 19515TIP3 H115119 8.846 8.497 11.771 -0.6271 1.7169 -0.4157 19515TIP3 H215120 8.862 8.360 11.707 -2.2736 -0.1028 2.8179 19516TIP3 OH215121 1.742 8.338 12.929 -0.0232 0.1940 -0.3365 19516TIP3 H115122 1.749 8.274 12.857 0.8727 -0.1562 0.0534 19516TIP3 H215123 1.705 8.416 12.887 -0.2233 -0.2566 -1.0256 19517TIP3 OH215124 2.515 6.204 1.714 0.1883 -0.1774 0.1263 19517TIP3 H115125 2.580 6.144 1.677 -0.4647 -0.0766 -1.2554 19517TIP3 H215126 2.433 6.179 1.671 0.1922 2.8011 -1.8805 19518TIP3 OH215127 1.234 9.878 8.903 0.0933 0.0313 0.5834 19518TIP3 H115128 1.284 9.931 8.966 3.4217 -0.5236 -1.3410 19518TIP3 H215129 1.263 9.788 8.919 -0.0572 -0.2868 -0.7818 19519TIP3 OH215130 7.989 6.111 9.507 -0.2194 0.4274 0.0250 19519TIP3 H115131 8.047 6.172 9.554 0.1005 -0.8051 1.2909 19519TIP3 H215132 8.042 6.082 9.432 0.4938 -0.0103 0.6782 19520TIP3 OH215133 7.503 2.087 3.594 -0.1432 0.3105 0.6026 19520TIP3 H115134 7.430 2.057 3.648 -0.4779 -0.6721 -0.3692 19520TIP3 H215135 7.500 2.032 3.516 0.8803 1.0970 -0.0213 19521TIP3 OH215136 3.066 6.583 2.412 0.2979 -0.3593 0.2626 19521TIP3 H115137 3.002 6.577 2.482 0.5355 -1.0386 0.4323 19521TIP3 H215138 3.122 6.657 2.436 0.2892 -0.4994 0.7206 19522TIP3 OH215139 1.272 5.797 2.282 -0.4880 0.9374 -0.2472 19522TIP3 H115140 1.354 5.811 2.235 0.0677 0.8632 0.6560 19522TIP3 H215141 1.225 5.732 2.231 0.2474 0.6053 -0.5170 19523TIP3 OH215142 1.702 3.795 8.394 0.1486 -0.1495 -0.7388 19523TIP3 H115143 1.790 3.827 8.375 0.4064 -1.4602 -1.9165 19523TIP3 H215144 1.647 3.873 8.394 1.2213 0.6306 -0.4502 19524TIP3 OH215145 0.192 4.127 10.580 1.0905 0.4333 0.1544 19524TIP3 H115146 0.149 4.082 10.507 1.2303 -0.4683 0.6237 19524TIP3 H215147 0.265 4.071 10.603 0.5752 0.2876 1.5226 19525TIP3 OH215148 7.548 0.143 0.933 -0.0543 0.1663 0.5496 19525TIP3 H115149 7.608 0.140 0.859 -0.2750 -0.3332 0.3851 19525TIP3 H215150 7.544 0.053 0.964 2.2334 0.7747 2.9625 19526TIP3 OH215151 8.023 11.662 9.056 0.1764 -0.1878 0.4911 19526TIP3 H115152 8.093 11.685 9.117 -0.4901 0.4922 1.0236 19526TIP3 H215153 8.063 11.600 8.996 0.3946 -2.3088 2.6743 19527TIP3 OH215154 5.606 3.088 11.265 0.3646 0.0496 -0.0489 19527TIP3 H115155 5.578 3.067 11.176 -0.0481 1.6995 -0.3403 19527TIP3 H215156 5.678 3.028 11.283 0.2646 -0.4932 -1.3838 19528TIP3 OH215157 7.538 7.244 3.526 -0.3724 -0.1907 0.5609 19528TIP3 H115158 7.524 7.193 3.606 -2.1063 -3.3825 -1.5499 19528TIP3 H215159 7.583 7.184 3.467 3.9060 3.1110 0.0302 19529TIP3 OH215160 6.910 0.965 11.929 0.1384 -0.2607 0.6536 19529TIP3 H115161 6.923 0.958 12.024 1.2271 0.9218 0.6162 19529TIP3 H215162 6.817 0.986 11.919 0.2271 0.6246 1.5283 19530TIP3 OH215163 3.848 6.271 10.231 0.1410 -0.2378 -0.2344 19530TIP3 H115164 3.930 6.294 10.274 0.2660 -1.1890 0.0751 19530TIP3 H215165 3.874 6.240 10.144 0.0041 0.4879 -0.5398 19531TIP3 OH215166 2.507 3.434 2.097 0.3895 -0.1222 0.0417 19531TIP3 H115167 2.482 3.527 2.101 -0.9749 -0.3577 -1.6511 19531TIP3 H215168 2.424 3.387 2.097 1.0620 -1.3569 0.7295 19532TIP3 OH215169 7.074 2.575 13.189 -0.2246 0.3560 -0.3340 19532TIP3 H115170 7.010 2.505 13.176 -1.8233 1.8697 -0.9609 19532TIP3 H215171 7.094 2.605 13.101 0.1928 0.9175 -0.0511 19533TIP3 OH215172 4.850 9.150 10.601 0.4761 0.4668 -0.3494 19533TIP3 H115173 4.889 9.234 10.576 -0.4665 0.9038 -0.3891 19533TIP3 H215174 4.766 9.148 10.555 0.5715 -0.5919 -0.5095 19534TIP3 OH215175 3.378 8.477 10.218 -0.3004 0.9075 -0.6227 19534TIP3 H115176 3.455 8.427 10.189 0.5618 1.6408 0.3092 19534TIP3 H215177 3.372 8.458 10.312 -0.0324 2.4312 -0.2750 19535TIP3 OH215178 0.490 1.021 2.967 0.5747 0.0254 -0.2252 19535TIP3 H115179 0.422 1.051 3.027 0.2043 0.0939 -0.6736 19535TIP3 H215180 0.568 1.014 3.021 0.3815 0.6406 0.1431 19536TIP3 OH215181 3.088 6.411 4.251 -0.0425 0.1398 0.1409 19536TIP3 H115182 3.060 6.355 4.322 0.0346 0.0519 0.1015 19536TIP3 H215183 3.021 6.399 4.183 0.0728 -0.0446 0.0598 19537TIP3 OH215184 9.823 0.874 2.314 -0.3971 0.4203 -0.0243 19537TIP3 H115185 9.796 0.958 2.351 0.5551 1.6103 -1.8735 19537TIP3 H215186 9.917 0.869 2.331 -0.4911 -0.4031 0.2898 19538TIP3 OH215187 10.596 11.577 0.926 0.1707 0.0965 -0.4420 19538TIP3 H115188 10.668 11.515 0.926 -0.1546 -0.3000 -1.6643 19538TIP3 H215189 10.592 11.610 0.837 -1.4610 -0.2474 -0.5289 19539TIP3 OH215190 0.321 11.620 0.368 0.1864 0.4128 0.1141 19539TIP3 H115191 0.393 11.627 0.305 0.1097 2.4789 0.1783 19539TIP3 H215192 0.361 11.636 0.453 -0.0185 -0.5913 0.4194 19540TIP3 OH215193 6.857 4.145 5.118 0.3239 -0.1794 0.4553 19540TIP3 H115194 6.827 4.111 5.034 -0.1140 0.5814 0.2932 19540TIP3 H215195 6.937 4.193 5.098 -0.1583 0.5957 0.3510 19541TIP3 OH215196 3.184 5.203 11.448 -0.0224 0.2213 -0.0145 19541TIP3 H115197 3.099 5.194 11.490 -0.1022 -0.5630 -0.3319 19541TIP3 H215198 3.176 5.283 11.395 0.0763 1.1975 1.4049 19542TIP3 OH215199 7.714 3.199 11.524 0.3473 0.6419 -0.3549 19542TIP3 H115200 7.768 3.120 11.528 -0.2108 0.1747 -1.5346 19542TIP3 H215201 7.708 3.220 11.431 -2.8285 -0.2789 -0.4763 19543TIP3 OH215202 4.968 9.620 11.227 -0.2078 -0.2392 -0.5293 19543TIP3 H115203 4.961 9.525 11.228 0.6166 -0.3086 -0.5954 19543TIP3 H215204 4.950 9.645 11.136 -3.4271 -0.0435 0.0273 19544TIP3 OH215205 5.845 10.805 8.719 -0.0922 -0.4133 0.4875 19544TIP3 H115206 5.808 10.724 8.685 0.3058 -1.1502 1.7661 19544TIP3 H215207 5.859 10.859 8.641 -2.2670 -0.7315 -0.1943 19545TIP3 OH215208 9.589 4.100 8.705 -0.3352 0.6298 0.0646 19545TIP3 H115209 9.494 4.099 8.723 -0.1970 -1.1339 0.9747 19545TIP3 H215210 9.606 4.015 8.665 1.2706 -0.3457 2.5714 19546TIP3 OH215211 11.162 7.552 12.571 -0.2787 -0.7753 0.5300 19546TIP3 H115212 11.244 7.597 12.592 -1.1198 0.1561 2.0391 19546TIP3 H215213 11.161 7.547 12.476 1.5172 -0.7910 0.4800 19547TIP3 OH215214 7.681 8.058 1.568 -0.0532 -0.0063 -0.0632 19547TIP3 H115215 7.591 8.024 1.580 -0.6364 0.5969 -2.2890 19547TIP3 H215216 7.675 8.151 1.589 0.8573 -0.5314 2.9840 19548TIP3 OH215217 1.566 1.651 5.198 0.5231 -0.4895 -0.1574 19548TIP3 H115218 1.482 1.633 5.155 0.8773 0.8500 -1.4690 19548TIP3 H215219 1.632 1.627 5.133 1.1101 0.3168 0.1229 19549TIP3 OH215220 8.210 10.075 0.500 0.2851 0.0161 -0.1153 19549TIP3 H115221 8.131 10.055 0.551 -0.0123 -1.6639 -1.1550 19549TIP3 H215222 8.274 10.011 0.529 0.6177 0.0720 -0.7122 19550TIP3 OH215223 8.363 0.018 2.276 0.3289 -0.2663 -0.0824 19550TIP3 H115224 8.385 0.026 2.369 0.3885 0.1716 -0.1329 19550TIP3 H215225 8.294 0.083 2.262 1.4895 0.8761 -0.7174 19551TIP3 OH215226 10.679 8.280 10.089 0.2628 0.1236 0.3321 19551TIP3 H115227 10.618 8.348 10.117 0.9062 0.3930 1.1211 19551TIP3 H215228 10.673 8.212 10.157 0.7300 0.0841 0.3376 19552TIP3 OH215229 2.045 10.389 12.500 -0.0935 0.5527 0.0091 19552TIP3 H115230 2.046 10.352 12.588 0.2593 1.4681 0.4051 19552TIP3 H215231 1.954 10.382 12.472 -0.1025 -0.2474 0.2208 19553TIP3 OH215232 8.179 6.488 3.638 -0.4962 -0.5169 -0.1237 19553TIP3 H115233 8.113 6.555 3.651 0.0410 -0.0685 0.3929 19553TIP3 H215234 8.261 6.530 3.665 0.3968 -0.2655 -2.9541 19554TIP3 OH215235 1.228 8.146 11.630 -0.2431 -0.1595 -0.1020 19554TIP3 H115236 1.287 8.145 11.705 -0.9839 -1.0446 0.4893 19554TIP3 H215237 1.201 8.237 11.621 0.0083 -0.0174 0.5797 19555TIP3 OH215238 10.507 9.875 9.566 -0.1317 -0.5819 -0.4256 19555TIP3 H115239 10.575 9.812 9.591 0.8401 0.7792 0.4745 19555TIP3 H215240 10.549 9.931 9.500 0.0799 1.0419 1.0219 19556TIP3 OH215241 0.655 4.432 1.838 0.2674 -0.0411 -0.2431 19556TIP3 H115242 0.635 4.480 1.918 0.1897 0.8118 -0.7610 19556TIP3 H215243 0.699 4.353 1.868 3.1641 1.7052 0.5473 19557TIP3 OH215244 0.969 9.157 2.423 -0.1924 0.0686 0.6254 19557TIP3 H115245 0.980 9.156 2.328 -2.1402 -0.6408 0.3603 19557TIP3 H215246 1.051 9.194 2.456 1.3524 -1.4664 -1.1909 19558TIP3 OH215247 0.481 0.771 1.315 0.5241 0.1299 -0.2778 19558TIP3 H115248 0.424 0.707 1.357 -0.9481 0.4904 -1.6453 19558TIP3 H215249 0.484 0.845 1.376 0.2167 -0.2351 0.1880 19559TIP3 OH215250 1.926 5.894 13.136 0.7963 0.3707 -0.1150 19559TIP3 H115251 1.974 5.948 13.074 2.1670 0.3458 0.8860 19559TIP3 H215252 1.964 5.807 13.126 0.0999 0.0609 -0.1692 19560TIP3 OH215253 5.300 1.321 8.228 0.2315 -0.2215 -0.1781 19560TIP3 H115254 5.312 1.381 8.302 -0.0832 0.0463 -0.3389 19560TIP3 H215255 5.205 1.306 8.226 0.3494 -1.0125 0.0868 19561TIP3 OH215256 9.481 1.989 9.955 1.0789 0.5483 0.1595 19561TIP3 H115257 9.516 2.070 9.991 0.1823 0.8186 0.4319 19561TIP3 H215258 9.465 1.933 10.031 0.8313 0.4632 0.0464 19562TIP3 OH215259 11.392 10.085 4.186 0.1319 -0.2366 -0.1382 19562TIP3 H115260 11.372 10.081 4.279 1.3183 0.2231 0.1498 19562TIP3 H215261 11.471 10.031 4.176 -0.4638 -0.9818 -1.0288 19563TIP3 OH215262 9.720 7.369 1.615 0.5015 0.0025 0.2917 19563TIP3 H115263 9.777 7.425 1.668 1.3192 2.2551 -2.7429 19563TIP3 H215264 9.770 7.353 1.535 -1.6141 -1.2591 -0.8523 19564TIP3 OH215265 3.868 0.654 12.816 -0.2727 -0.9049 0.2496 19564TIP3 H115266 3.786 0.701 12.807 0.0496 -0.3770 0.0641 19564TIP3 H215267 3.844 0.574 12.863 -0.5584 0.1803 2.0422 19565TIP3 OH215268 2.059 2.769 3.806 -0.0046 -0.2040 -0.3303 19565TIP3 H115269 2.062 2.864 3.820 -0.9986 0.0935 -1.9487 19565TIP3 H215270 2.151 2.742 3.808 0.3445 0.9050 -0.5299 19566TIP3 OH215271 4.061 2.242 12.905 -0.7976 0.0225 -0.8172 19566TIP3 H115272 3.978 2.287 12.891 -0.7360 0.3322 -0.2210 19566TIP3 H215273 4.123 2.311 12.929 -1.0945 -0.5128 1.7827 19567TIP3 OH215274 4.361 1.556 12.212 -0.1423 0.0326 0.6668 19567TIP3 H115275 4.340 1.598 12.129 -1.2123 -2.0207 -0.1760 19567TIP3 H215276 4.296 1.590 12.274 -1.4819 -0.8414 -0.1864 19568TIP3 OH215277 1.992 7.056 0.731 0.1101 0.1685 0.6153 19568TIP3 H115278 1.900 7.033 0.738 0.2026 0.1648 2.1500 19568TIP3 H215279 2.025 7.003 0.658 -0.1404 -3.1869 2.7253 19569TIP3 OH215280 5.033 1.469 4.520 -0.0354 0.1963 -0.9359 19569TIP3 H115281 5.111 1.432 4.561 -1.1752 -0.0117 1.1683 19569TIP3 H215282 5.039 1.563 4.539 -0.9498 -0.0013 0.4849 19570TIP3 OH215283 4.921 9.683 10.312 0.0049 0.2344 -0.4350 19570TIP3 H115284 4.836 9.649 10.282 0.2473 -0.9361 0.1869 19570TIP3 H215285 4.901 9.772 10.341 -0.8710 0.2298 -0.9685 19571TIP3 OH215286 7.464 9.290 10.681 -0.4101 0.1027 -0.3437 19571TIP3 H115287 7.385 9.239 10.660 -1.9246 1.8440 0.8806 19571TIP3 H215288 7.433 9.379 10.693 1.7514 0.8282 0.2837 19572TIP3 OH215289 5.324 8.096 11.845 0.1155 0.2967 -0.2036 19572TIP3 H115290 5.293 8.033 11.910 2.5891 0.1853 0.9991 19572TIP3 H215291 5.321 8.180 11.891 0.1742 0.5018 -0.5726 19573TIP3 OH215292 0.370 7.983 3.374 0.1703 -0.1502 -0.1756 19573TIP3 H115293 0.377 7.918 3.444 0.9167 -0.4134 -0.4838 19573TIP3 H215294 0.427 7.950 3.305 1.6504 1.5102 0.1849 19574TIP3 OH215295 6.139 1.091 2.268 -0.2080 0.1741 0.3923 19574TIP3 H115296 6.111 1.051 2.186 -2.0675 1.0436 0.5460 19574TIP3 H215297 6.060 1.134 2.301 1.5112 3.6561 0.4045 19575TIP3 OH215298 0.480 3.955 9.859 0.5831 0.4381 -0.1193 19575TIP3 H115299 0.434 3.886 9.811 1.0173 0.8978 -1.2565 19575TIP3 H215300 0.415 3.990 9.920 0.5592 -1.4030 0.9541 19576TIP3 OH215301 10.164 5.185 12.798 0.1631 -0.1982 -0.4186 19576TIP3 H115302 10.197 5.171 12.710 -0.2357 0.4221 -0.6691 19576TIP3 H215303 10.120 5.270 12.795 -2.0041 -1.2267 -0.2710 19577TIP3 OH215304 10.484 1.125 10.006 0.1180 -0.5731 -0.4096 19577TIP3 H115305 10.475 1.123 10.102 0.7647 -0.9900 -0.3474 19577TIP3 H215306 10.436 1.202 9.979 1.4912 0.6423 0.4489 19578TIP3 OH215307 7.314 10.173 8.668 -0.0638 -0.0808 -0.4409 19578TIP3 H115308 7.233 10.189 8.620 -0.3259 1.4811 0.4477 19578TIP3 H215309 7.302 10.088 8.710 -0.8774 -0.2627 -1.0335 19579TIP3 OH215310 6.243 3.705 0.842 0.3383 -0.0569 -0.1610 19579TIP3 H115311 6.167 3.739 0.889 1.5046 1.3972 0.8012 19579TIP3 H215312 6.244 3.754 0.759 0.1554 -0.1683 -0.2283 19580TIP3 OH215313 6.768 9.306 8.389 0.3092 -0.5556 0.4167 19580TIP3 H115314 6.753 9.359 8.467 -0.7220 -1.9260 1.1891 19580TIP3 H215315 6.714 9.346 8.321 0.9946 0.4750 0.4569 19581TIP3 OH215316 2.274 8.843 9.868 -0.4419 0.1820 0.1264 19581TIP3 H115317 2.293 8.890 9.787 1.0507 -1.1629 -0.3447 19581TIP3 H215318 2.269 8.751 9.842 -3.6920 -0.0057 0.9542 19582TIP3 OH215319 2.686 4.361 4.332 0.8035 0.0349 -0.0654 19582TIP3 H115320 2.677 4.270 4.360 -0.5668 -0.2365 -1.2486 19582TIP3 H215321 2.752 4.398 4.391 0.4487 -1.3636 1.2790 19583TIP3 OH215322 6.537 0.970 4.233 -0.0322 -0.4435 0.4018 19583TIP3 H115323 6.483 1.008 4.164 3.4874 1.7242 -1.4519 19583TIP3 H215324 6.560 0.883 4.200 -0.8141 -0.6052 0.2807 19584TIP3 OH215325 8.335 5.144 12.749 -0.0405 0.2285 -0.0537 19584TIP3 H115326 8.313 5.191 12.669 -0.8488 1.4241 0.8329 19584TIP3 H215327 8.284 5.187 12.817 -0.6540 -1.8349 0.8580 19585TIP3 OH215328 10.189 7.388 10.336 0.3472 0.4839 -0.1669 19585TIP3 H115329 10.253 7.346 10.277 -0.0587 -0.6165 0.1632 19585TIP3 H215330 10.203 7.346 10.420 -0.0471 1.0523 0.1867 19586TIP3 OH215331 1.795 4.369 1.794 0.0044 -0.1278 -0.2934 19586TIP3 H115332 1.709 4.350 1.832 0.0610 0.6887 0.2750 19586TIP3 H215333 1.817 4.457 1.826 1.1403 -0.4042 -0.2626 19587TIP3 OH215334 5.217 9.269 10.753 -0.2422 0.2859 -0.0895 19587TIP3 H115335 5.208 9.272 10.658 0.6309 1.9347 -0.1644 19587TIP3 H215336 5.228 9.177 10.774 -0.9540 -0.1541 -1.5311 19588TIP3 OH215337 0.259 1.604 10.746 -0.4054 -0.1415 -0.6014 19588TIP3 H115338 0.280 1.660 10.671 -2.1459 -1.9514 -2.6238 19588TIP3 H215339 0.341 1.559 10.766 0.5786 1.7758 -0.0704 19589TIP3 OH215340 11.059 1.142 2.158 0.2462 0.2070 -0.2134 19589TIP3 H115341 11.002 1.122 2.232 -0.8717 -1.1285 -1.3787 19589TIP3 H215342 11.067 1.059 2.110 3.3419 0.2892 -0.0287 19590TIP3 OH215343 2.808 10.483 9.873 -0.2420 0.0081 0.0538 19590TIP3 H115344 2.783 10.429 9.948 3.1278 -3.8984 -1.3127 19590TIP3 H215345 2.903 10.491 9.880 0.0673 0.4512 -3.1809 19591TIP3 OH215346 1.081 10.985 8.655 0.5711 0.2588 0.4926 19591TIP3 H115347 1.103 10.940 8.737 2.0421 0.8397 0.4525 19591TIP3 H215348 1.126 10.933 8.587 -0.0757 0.1725 0.1226 19592TIP3 OH215349 2.543 9.090 10.446 0.0813 0.0231 0.0945 19592TIP3 H115350 2.588 9.112 10.364 -0.8105 -1.1642 -0.7567 19592TIP3 H215351 2.485 9.164 10.463 1.2873 0.9251 0.4486 19593TIP3 OH215352 0.196 4.805 2.101 0.1467 -0.1003 0.2790 19593TIP3 H115353 0.209 4.775 2.191 -0.2936 -1.3568 -0.0545 19593TIP3 H215354 0.103 4.787 2.083 0.4563 -0.7634 -0.7347 19594TIP3 OH215355 6.723 10.711 8.925 0.0719 -0.0422 -0.5098 19594TIP3 H115356 6.656 10.759 8.875 -0.2359 0.1569 0.0785 19594TIP3 H215357 6.794 10.697 8.863 0.1590 1.1702 -0.7062 19595TIP3 OH215358 4.682 9.594 2.888 -0.5637 0.0060 -0.1653 19595TIP3 H115359 4.647 9.613 2.801 -1.3376 -0.4436 0.0347 19595TIP3 H215360 4.648 9.664 2.944 -0.1533 0.2361 -0.1956 19596TIP3 OH215361 10.475 3.941 2.369 0.1754 0.0655 0.0278 19596TIP3 H115362 10.541 3.874 2.387 -1.4295 -1.4997 0.3600 19596TIP3 H215363 10.401 3.893 2.332 -1.0514 1.6429 0.3265 19597TIP3 OH215364 11.486 5.316 4.278 0.0105 0.0464 0.1269 19597TIP3 H115365 11.467 5.384 4.342 0.2074 -0.2147 0.4654 19597TIP3 H215366 11.579 5.325 4.260 0.1066 -0.3407 0.4175 19598TIP3 OH215367 5.370 10.676 9.527 0.1825 0.3681 0.8573 19598TIP3 H115368 5.340 10.764 9.547 2.7419 1.8800 -1.2137 19598TIP3 H215369 5.399 10.641 9.611 -0.4845 1.6659 1.6589 19599TIP3 OH215370 10.220 7.360 9.740 -0.2916 -0.3029 0.0280 19599TIP3 H115371 10.258 7.287 9.691 -0.6119 -0.2043 -0.3741 19599TIP3 H215372 10.184 7.418 9.673 -1.1224 -0.3746 0.3934 19600TIP3 OH215373 5.007 0.281 4.977 -0.5829 0.0775 0.6277 19600TIP3 H115374 4.970 0.308 5.061 0.1437 0.7068 0.7505 19600TIP3 H215375 4.930 0.256 4.925 -1.0671 0.0074 1.3533 19601TIP3 OH215376 1.515 7.224 11.378 0.2243 0.5124 0.2353 19601TIP3 H115377 1.440 7.283 11.387 0.7037 0.8995 2.0756 19601TIP3 H215378 1.576 7.252 11.446 1.5301 -0.5687 -0.4454 19602TIP3 OH215379 9.656 5.153 2.951 -0.6603 -0.1951 0.3828 19602TIP3 H115380 9.561 5.137 2.953 -1.1783 2.0332 -1.3824 19602TIP3 H215381 9.695 5.067 2.966 -2.9716 -1.4247 -0.1065 19603TIP3 OH215382 4.370 4.110 3.456 0.3969 -0.3191 -0.4189 19603TIP3 H115383 4.370 4.103 3.552 1.8353 0.3133 -0.3453 19603TIP3 H215384 4.284 4.077 3.430 0.0500 -0.6966 1.0720 19604TIP3 OH215385 11.680 5.960 10.199 -0.2204 0.5372 0.1959 19604TIP3 H115386 11.589 5.947 10.224 -0.4683 1.9823 0.1430 19604TIP3 H215387 11.729 5.949 10.281 -0.6430 1.4908 0.5977 19605TIP3 OH215388 3.243 5.726 2.436 -0.6698 0.1521 0.0741 19605TIP3 H115389 3.193 5.783 2.378 -0.3180 0.6124 0.2131 19605TIP3 H215390 3.262 5.648 2.384 1.0207 1.2015 -1.0051 19606TIP3 OH215391 2.791 4.755 0.616 0.1208 0.2440 0.4659 19606TIP3 H115392 2.786 4.848 0.636 -1.7413 0.3934 -0.4630 19606TIP3 H215393 2.841 4.750 0.534 0.7204 0.3578 0.8200 19607TIP3 OH215394 10.752 5.813 7.973 0.2797 0.3736 0.4446 19607TIP3 H115395 10.846 5.819 7.957 0.3195 0.2623 0.6387 19607TIP3 H215396 10.733 5.884 8.034 0.7509 -1.2956 2.7060 19608TIP3 OH215397 6.196 1.728 12.326 -0.7597 0.3850 -0.1996 19608TIP3 H115398 6.135 1.793 12.290 0.6974 1.6186 -0.5719 19608TIP3 H215399 6.223 1.764 12.410 -1.7778 -0.9829 0.7677 19609TIP3 OH215400 8.562 9.200 1.908 0.5089 -0.4755 0.2816 19609TIP3 H115401 8.569 9.262 1.980 0.3915 0.7447 -0.7346 19609TIP3 H215402 8.518 9.248 1.838 -0.2893 -1.9480 -0.2712 19610TIP3 OH215403 3.336 5.574 3.510 0.4500 -0.1888 -0.0375 19610TIP3 H115404 3.370 5.659 3.538 1.2677 -0.3969 -0.3582 19610TIP3 H215405 3.325 5.525 3.592 0.9570 -0.1232 0.0769 19611TIP3 OH215406 9.294 1.403 8.433 0.0579 -0.0953 -0.1746 19611TIP3 H115407 9.315 1.314 8.405 0.8582 0.1615 -0.4168 19611TIP3 H215408 9.224 1.431 8.373 -1.6168 -1.2403 1.1410 19612TIP3 OH215409 4.214 7.013 4.581 0.1803 -0.5878 0.2733 19612TIP3 H115410 4.204 6.928 4.623 1.2734 -0.1055 1.5466 19612TIP3 H215411 4.178 7.076 4.643 2.6763 0.2325 1.0007 19613TIP3 OH215412 9.336 2.336 1.367 -1.0403 0.1151 0.5691 19613TIP3 H115413 9.396 2.409 1.350 -0.3433 -0.2802 1.2751 19613TIP3 H215414 9.315 2.344 1.460 -0.8506 -0.6566 0.6844 19614TIP3 OH215415 6.221 11.092 4.313 -0.1868 0.3032 0.2365 19614TIP3 H115416 6.218 11.046 4.397 -1.8976 -0.0811 0.0021 19614TIP3 H215417 6.175 11.033 4.252 -0.8404 1.5047 -0.4772 19615TIP3 OH215418 11.130 5.291 3.103 0.1448 0.1132 0.2346 19615TIP3 H115419 11.076 5.321 3.176 0.0415 1.6127 -0.4187 19615TIP3 H215420 11.201 5.240 3.144 -0.3353 0.2752 1.2943 19616TIP3 OH215421 10.643 6.305 1.669 0.1146 0.6318 0.5047 19616TIP3 H115422 10.621 6.356 1.747 -0.1433 1.6669 -0.2123 19616TIP3 H215423 10.611 6.359 1.596 -2.2342 -1.5809 -0.2339 19617TIP3 OH215424 0.770 4.900 11.391 -0.2615 0.3527 -0.9196 19617TIP3 H115425 0.864 4.892 11.376 -0.1120 -0.6317 0.3329 19617TIP3 H215426 0.733 4.910 11.303 0.9387 -0.1116 -1.5119 19618TIP3 OH215427 5.705 4.952 9.716 -0.2167 0.0673 -0.3831 19618TIP3 H115428 5.799 4.936 9.707 -0.4294 -0.7632 -1.3175 19618TIP3 H215429 5.676 4.973 9.627 -1.1107 -0.8289 -0.3207 19619TIP3 OH215430 3.932 6.390 0.685 0.1353 -0.2751 -0.2153 19619TIP3 H115431 3.917 6.295 0.679 -2.5747 -0.2784 3.3629 19619TIP3 H215432 3.909 6.423 0.598 0.6111 -2.8168 -1.3890 19620TIP3 OH215433 5.548 5.711 11.362 0.3677 -0.4626 0.6368 19620TIP3 H115434 5.549 5.762 11.443 0.0917 0.9545 -0.2029 19620TIP3 H215435 5.539 5.777 11.293 1.7168 -1.5254 -0.6228 19621TIP3 OH215436 7.575 1.285 0.888 0.5952 0.0297 0.0706 19621TIP3 H115437 7.515 1.286 0.963 1.3569 0.9057 0.6929 19621TIP3 H215438 7.617 1.199 0.892 1.2814 0.3884 1.2089 19622TIP3 OH215439 8.630 9.363 1.211 -0.7262 -0.1691 -0.5160 19622TIP3 H115440 8.573 9.440 1.206 -3.6281 -1.9775 1.4740 19622TIP3 H215441 8.660 9.361 1.302 1.5818 0.0396 -1.2319 19623TIP3 OH215442 3.383 1.937 11.946 -0.0410 0.2539 0.5825 19623TIP3 H115443 3.372 1.912 12.038 -0.7752 0.8813 0.6867 19623TIP3 H215444 3.461 1.891 11.917 0.8050 0.8404 1.8173 19624TIP3 OH215445 6.087 7.545 1.657 0.4769 0.2163 -0.2349 19624TIP3 H115446 6.171 7.530 1.613 0.3830 0.6449 -0.5686 19624TIP3 H215447 6.110 7.599 1.733 0.2096 2.6473 -1.7614 19625TIP3 OH215448 8.908 5.986 8.750 -0.3041 0.0333 0.0424 19625TIP3 H115449 9.002 5.990 8.763 -0.4668 -1.9285 2.5870 19625TIP3 H215450 8.875 6.067 8.789 0.2917 0.8024 -1.0007 19626TIP3 OH215451 9.352 0.128 12.408 -0.8393 0.0148 0.0216 19626TIP3 H115452 9.404 0.057 12.369 0.1817 0.0127 1.3045 19626TIP3 H215453 9.396 0.208 12.378 -1.8230 0.1210 -1.1978 19627TIP3 OH215454 4.378 10.538 0.346 0.1813 0.0920 -0.0387 19627TIP3 H115455 4.371 10.519 0.440 1.0052 2.3452 0.5413 19627TIP3 H215456 4.398 10.632 0.342 -0.3643 0.1713 -2.5001 19628TIP3 OH215457 4.577 7.526 0.190 0.0639 -0.3682 0.3258 19628TIP3 H115458 4.633 7.599 0.215 -0.0491 -0.0043 -0.4501 19628TIP3 H215459 4.632 7.471 0.134 -0.1178 -0.4152 0.1910 19629TIP3 OH215460 1.156 9.410 0.055 0.1647 0.0911 -0.0039 19629TIP3 H115461 1.223 9.412 -0.013 -1.2895 -2.1485 -1.6290 19629TIP3 H215462 1.166 9.324 0.095 -0.3367 0.6041 1.2597 19630TIP3 OH215463 2.818 11.763 10.902 -0.1087 0.7136 0.0452 19630TIP3 H115464 2.827 11.845 10.951 -0.1716 1.2471 -0.8084 19630TIP3 H215465 2.735 11.726 10.932 0.3408 0.5097 1.0793 19631TIP3 OH215466 9.784 5.860 0.446 0.2937 -0.7330 -0.4050 19631TIP3 H115467 9.721 5.790 0.431 -3.8090 2.7250 -1.4293 19631TIP3 H215468 9.800 5.898 0.359 0.1484 1.2465 0.3702 19632TIP3 OH215469 2.540 1.893 2.507 0.1534 0.4270 0.0054 19632TIP3 H115470 2.539 1.855 2.594 0.1508 2.0082 0.7412 19632TIP3 H215471 2.577 1.825 2.451 0.2010 -0.5970 1.2460 19633TIP3 OH215472 11.495 1.741 10.369 -0.4103 0.4284 -0.3443 19633TIP3 H115473 11.469 1.692 10.291 -0.5317 -0.5090 0.2713 19633TIP3 H215474 11.587 1.716 10.383 0.0475 1.6527 -0.9571 19634TIP3 OH215475 3.735 11.240 1.993 -0.4054 -0.5039 -0.1892 19634TIP3 H115476 3.794 11.313 2.007 0.0451 -1.1415 1.4464 19634TIP3 H215477 3.666 11.275 1.936 -0.3550 1.2493 0.7761 19635TIP3 OH215478 4.614 5.082 11.930 -0.1835 -0.2597 0.0033 19635TIP3 H115479 4.529 5.125 11.921 0.4238 0.6182 -2.7141 19635TIP3 H215480 4.647 5.110 12.015 -1.8137 0.8969 0.3017 19636TIP3 OH215481 8.995 1.954 11.683 0.1196 0.0638 -0.1982 19636TIP3 H115482 9.052 1.878 11.666 0.7384 0.4391 0.1597 19636TIP3 H215483 8.952 1.971 11.599 -0.8086 -1.3080 -0.0368 19637TIP3 OH215484 9.061 4.401 4.478 0.4830 -0.1301 0.0891 19637TIP3 H115485 8.978 4.447 4.490 0.2734 -0.8268 1.5354 19637TIP3 H215486 9.037 4.309 4.475 1.1533 -0.3032 -0.0933 19638TIP3 OH215487 4.349 2.451 0.952 -0.1890 -0.3153 -0.5824 19638TIP3 H115488 4.267 2.450 0.903 -0.9101 0.1352 0.5724 19638TIP3 H215489 4.417 2.464 0.886 -1.1135 0.1159 -1.4644 19639TIP3 OH215490 5.087 11.471 3.516 -0.2829 0.3684 0.9107 19639TIP3 H115491 5.066 11.476 3.423 -0.7742 -0.6624 0.9553 19639TIP3 H215492 5.136 11.552 3.534 -3.1555 2.3713 0.5354 19640TIP3 OH215493 3.140 8.150 3.810 0.7473 -0.3894 -1.0339 19640TIP3 H115494 3.145 8.055 3.824 0.6959 -0.4935 -1.6989 19640TIP3 H215495 3.047 8.167 3.796 0.7097 -0.1823 -0.5614 19641TIP3 OH215496 11.658 0.830 10.032 0.0006 -0.4073 0.3234 19641TIP3 H115497 11.663 0.895 9.962 -1.2505 -1.5458 -0.9106 19641TIP3 H215498 11.684 0.876 10.111 0.4169 1.2183 -0.7269 19642TIP3 OH215499 11.578 1.635 1.462 0.2856 0.2314 0.3395 19642TIP3 H115500 11.560 1.668 1.550 2.3173 3.3313 -0.2286 19642TIP3 H215501 11.501 1.660 1.411 0.8856 2.4415 0.4008 19643TIP3 OH215502 10.140 9.887 12.930 -0.4604 1.3411 0.2916 19643TIP3 H115503 10.225 9.899 12.886 -0.9986 0.9537 -0.8946 19643TIP3 H215504 10.149 9.803 12.976 -0.1468 1.3836 0.3136 19644TIP3 OH215505 9.531 8.131 12.446 -0.5037 0.5639 0.3470 19644TIP3 H115506 9.616 8.162 12.412 0.6140 -0.9989 1.5657 19644TIP3 H215507 9.531 8.160 12.538 -0.8148 -0.3378 0.6394 19645TIP3 OH215508 0.654 0.812 10.651 -0.5121 -0.2179 0.2725 19645TIP3 H115509 0.644 0.823 10.745 -1.8375 3.0607 -0.1233 19645TIP3 H215510 0.738 0.768 10.641 0.1686 0.2870 2.9468 19646TIP3 OH215511 2.215 10.827 2.666 -0.3211 0.1263 0.0959 19646TIP3 H115512 2.133 10.845 2.619 -0.9336 0.2107 1.1630 19646TIP3 H215513 2.270 10.782 2.602 -0.3687 1.9560 -1.3267 19647TIP3 OH215514 10.766 11.420 10.643 -1.0338 -0.4309 0.0145 19647TIP3 H115515 10.699 11.388 10.704 -0.8612 -0.8410 -0.0122 19647TIP3 H215516 10.732 11.399 10.556 -0.2078 -1.9737 0.0351 19648TIP3 OH215517 11.514 9.546 4.280 -0.3147 0.1905 -0.1472 19648TIP3 H115518 11.462 9.471 4.310 -0.6236 0.6966 0.6157 19648TIP3 H215519 11.579 9.559 4.349 0.5273 -0.1374 -0.8720 19649TIP3 OH215520 1.869 0.278 2.394 0.4832 0.2443 -0.0653 19649TIP3 H115521 1.876 0.219 2.469 -1.0909 -1.6897 -1.3328 19649TIP3 H215522 1.822 0.355 2.429 2.7241 0.9505 1.6477 19650TIP3 OH215523 8.344 4.738 9.644 0.3447 -0.3809 -0.2243 19650TIP3 H115524 8.377 4.708 9.559 0.4669 -0.0196 -0.3054 19650TIP3 H215525 8.268 4.792 9.622 1.5976 1.4913 -0.2720 19651TIP3 OH215526 4.778 1.007 0.495 -0.7366 0.1806 0.1920 19651TIP3 H115527 4.772 0.933 0.434 -0.6358 1.9904 -2.1828 19651TIP3 H215528 4.864 1.044 0.478 -1.1860 1.4330 0.5754 19652TIP3 OH215529 0.712 10.347 11.817 0.1305 0.1389 -0.1012 19652TIP3 H115530 0.802 10.334 11.847 -0.0772 1.6813 1.3360 19652TIP3 H215531 0.659 10.336 11.895 -0.8174 0.5268 -0.6713 19653TIP3 OH215532 6.043 6.178 10.532 0.4410 -0.7371 0.4107 19653TIP3 H115533 6.107 6.194 10.602 2.0243 0.3146 -1.1947 19653TIP3 H215534 6.090 6.199 10.452 -1.9214 -0.0028 -0.8614 19654TIP3 OH215535 4.429 2.494 0.644 -0.3483 -0.5267 0.2500 19654TIP3 H115536 4.456 2.562 0.581 -2.1609 0.3645 0.3639 19654TIP3 H215537 4.418 2.416 0.590 2.0478 -0.8848 0.1600 19655TIP3 OH215538 5.726 3.996 4.346 -0.3765 -0.2874 0.3195 19655TIP3 H115539 5.710 4.058 4.275 -0.8593 -2.4760 -1.5981 19655TIP3 H215540 5.813 3.962 4.328 -1.3387 -2.4472 -0.5956 19656TIP3 OH215541 10.028 2.703 9.431 -0.3474 0.2224 0.5377 19656TIP3 H115542 10.000 2.624 9.476 -1.9217 0.5073 0.1200 19656TIP3 H215543 9.983 2.774 9.475 1.5538 1.0182 1.3371 19657TIP3 OH215544 1.160 5.874 2.811 0.2039 0.0259 0.4462 19657TIP3 H115545 1.184 5.890 2.720 -0.2073 -0.6495 0.2128 19657TIP3 H215546 1.182 5.781 2.825 -0.3578 -0.0545 0.8305 19658TIP3 OH215547 4.231 8.532 0.123 0.1196 0.4407 -0.0157 19658TIP3 H115548 4.230 8.522 0.218 -0.3505 0.6769 0.0044 19658TIP3 H215549 4.153 8.584 0.103 -0.1204 -0.1365 -0.5908 19659TIP3 OH215550 3.500 8.338 12.341 -0.5343 0.2606 -0.5480 19659TIP3 H115551 3.558 8.409 12.368 -0.2068 0.3996 -1.5544 19659TIP3 H215552 3.429 8.338 12.405 0.2893 0.4538 0.3773 19660TIP3 OH215553 7.457 7.646 3.808 0.0461 -0.3154 0.0122 19660TIP3 H115554 7.533 7.606 3.766 0.0288 0.0402 -0.3698 19660TIP3 H215555 7.449 7.602 3.892 1.6270 0.7354 0.7564 19661TIP3 OH215556 4.720 6.688 0.671 -0.1448 0.3430 0.1496 19661TIP3 H115557 4.791 6.650 0.618 -1.2450 -0.7196 -0.6165 19661TIP3 H215558 4.647 6.627 0.660 -1.1557 1.3608 1.0152 19662TIP3 OH215559 3.395 11.045 12.213 0.1543 0.0471 0.5757 19662TIP3 H115560 3.395 11.057 12.118 2.4580 -1.7185 0.2876 19662TIP3 H215561 3.313 10.999 12.231 -0.0584 -0.0720 -0.6074 19663TIP3 OH215562 9.642 11.452 8.809 -0.2843 0.4474 0.3396 19663TIP3 H115563 9.718 11.506 8.834 -0.3070 0.3417 0.6455 19663TIP3 H215564 9.646 11.377 8.869 -0.5185 0.3439 0.2239 19664TIP3 OH215565 4.228 1.090 10.009 0.0543 0.0397 -0.3886 19664TIP3 H115566 4.322 1.102 9.993 0.2758 0.0549 0.7710 19664TIP3 H215567 4.187 1.098 9.923 1.1123 0.0788 -0.9052 19665TIP3 OH215568 8.908 3.725 9.282 0.3630 0.2784 -0.2756 19665TIP3 H115569 8.981 3.768 9.235 0.7711 0.3174 0.3828 19665TIP3 H215570 8.906 3.768 9.367 0.5768 -0.8044 0.2868 19666TIP3 OH215571 1.865 1.267 10.250 0.1307 -0.1366 -0.4393 19666TIP3 H115572 1.826 1.281 10.336 0.4583 1.6529 -0.5320 19666TIP3 H215573 1.884 1.355 10.218 1.0508 -0.8122 -1.8679 19667TIP3 OH215574 10.228 6.538 2.005 0.0655 0.1377 1.0750 19667TIP3 H115575 10.221 6.522 1.911 3.1675 -0.2033 0.8298 19667TIP3 H215576 10.138 6.561 2.031 -0.8056 0.7617 -2.0274 19668TIP3 OH215577 3.295 7.864 9.037 0.3655 -0.4481 -0.2307 19668TIP3 H115578 3.278 7.950 9.075 1.8657 -0.8033 1.3785 19668TIP3 H215579 3.271 7.873 8.945 1.3697 1.9829 -0.3190 19669TIP3 OH215580 7.208 9.707 2.318 0.1539 -0.3127 0.2765 19669TIP3 H115581 7.238 9.685 2.229 0.7215 -0.2620 0.4471 19669TIP3 H215582 7.169 9.794 2.309 -0.6044 -0.6808 -0.0865 19670TIP3 OH215583 1.092 3.081 4.231 -0.3155 -0.1402 -0.0826 19670TIP3 H115584 1.131 3.015 4.174 -1.7239 0.0147 -1.3111 19670TIP3 H215585 1.042 3.137 4.172 0.3043 1.6585 1.0129 19671TIP3 OH215586 0.801 0.682 4.255 -0.0069 0.6153 -0.4027 19671TIP3 H115587 0.871 0.703 4.317 -0.0403 0.6561 -0.3788 19671TIP3 H215588 0.847 0.664 4.173 -0.0207 1.5578 -0.6315 19672TIP3 OH215589 5.850 2.778 9.828 -1.3453 0.9237 0.3066 19672TIP3 H115590 5.929 2.730 9.850 -3.1951 -2.1888 0.7215 19672TIP3 H215591 5.880 2.850 9.773 2.0051 1.4173 2.4737 19673TIP3 OH215592 9.431 3.592 1.627 -0.2693 -0.3283 0.4832 19673TIP3 H115593 9.378 3.634 1.559 -0.2412 -0.6351 0.2695 19673TIP3 H215594 9.382 3.608 1.708 -0.8578 -0.8882 0.2468 19674TIP3 OH215595 9.779 7.768 1.335 0.0531 -0.4646 -0.0840 19674TIP3 H115596 9.755 7.733 1.249 0.7399 5.1336 -3.0289 19674TIP3 H215597 9.869 7.799 1.324 -0.8024 3.1224 1.4621 19675TIP3 OH215598 5.794 6.236 4.806 -0.0726 -0.1996 0.3133 19675TIP3 H115599 5.782 6.272 4.718 0.2947 -0.8928 -0.0272 19675TIP3 H215600 5.829 6.309 4.856 2.7182 -0.5781 -0.8923 19676TIP3 OH215601 0.402 7.525 2.240 -0.3532 0.5358 -0.4466 19676TIP3 H115602 0.382 7.479 2.158 -0.4140 0.4109 -0.3630 19676TIP3 H215603 0.475 7.583 2.217 0.2445 -0.1623 -0.3727 19677TIP3 OH215604 0.209 6.278 2.250 0.7255 0.1142 0.5915 19677TIP3 H115605 0.253 6.331 2.317 0.8633 2.1928 -1.0475 19677TIP3 H215606 0.278 6.223 2.213 1.0538 0.3993 0.7787 19678TIP3 OH215607 5.378 7.904 9.896 0.5732 -0.1754 0.4419 19678TIP3 H115608 5.322 7.868 9.827 2.0662 -1.0325 -0.3599 19678TIP3 H215609 5.316 7.942 9.959 -0.8707 -0.3149 -0.8255 19679TIP3 OH215610 10.747 4.838 8.728 -0.1681 0.4032 -0.0199 19679TIP3 H115611 10.816 4.900 8.749 0.7077 -1.0961 1.8059 19679TIP3 H215612 10.704 4.875 8.650 0.7934 2.8452 0.5213 19680TIP3 OH215613 7.112 5.348 11.274 -0.6544 0.0809 0.2040 19680TIP3 H115614 7.189 5.388 11.313 0.7285 -0.7857 -1.5160 19680TIP3 H215615 7.071 5.300 11.346 1.0126 -0.3154 0.9307 19681TIP3 OH215616 4.676 3.163 8.810 -0.2551 0.4770 -0.2467 19681TIP3 H115617 4.587 3.155 8.844 -0.1927 0.8712 0.0097 19681TIP3 H215618 4.697 3.075 8.778 -0.2915 0.0871 0.7853 19682TIP3 OH215619 3.325 1.251 10.629 -0.0108 0.3025 -0.0273 19682TIP3 H115620 3.346 1.200 10.550 -0.6433 -1.2681 0.7873 19682TIP3 H215621 3.331 1.342 10.600 2.0842 -0.1559 -1.3008 19683TIP3 OH215622 8.077 11.406 3.652 -0.1707 -0.0069 -0.1834 19683TIP3 H115623 8.083 11.312 3.662 -0.9078 -0.2348 -1.5959 19683TIP3 H215624 7.996 11.430 3.697 0.4868 0.1193 0.9906 19684TIP3 OH215625 5.033 1.343 3.190 -0.4351 -0.4222 -0.2920 19684TIP3 H115626 5.065 1.262 3.149 1.5703 0.4283 -0.5678 19684TIP3 H215627 5.024 1.322 3.283 -2.2076 -1.5720 -0.6894 19685TIP3 OH215628 0.287 7.055 3.033 0.2762 0.5631 0.3679 19685TIP3 H115629 0.236 7.136 3.024 -0.4233 0.0509 -0.4670 19685TIP3 H215630 0.328 7.044 2.947 3.3067 1.9052 1.4885 19686TIP3 OH215631 0.532 9.123 4.190 0.0859 -0.2664 0.8157 19686TIP3 H115632 0.619 9.157 4.166 -0.5005 0.5428 -0.2651 19686TIP3 H215633 0.483 9.201 4.217 -0.1868 -0.7739 1.8016 19687TIP3 OH215634 4.324 11.625 11.364 0.1293 -0.4373 0.3423 19687TIP3 H115635 4.357 11.647 11.277 -1.2862 0.5629 0.0263 19687TIP3 H215636 4.230 11.640 11.359 0.3611 3.4430 3.0840 19688TIP3 OH215637 7.761 2.097 4.682 -0.3757 0.3526 0.0422 19688TIP3 H115638 7.754 2.147 4.764 1.2932 -0.9453 1.0362 19688TIP3 H215639 7.849 2.116 4.649 -0.9431 0.6787 -1.3746 19689TIP3 OH215640 6.061 1.938 12.213 0.3663 0.2454 0.0784 19689TIP3 H115641 6.027 2.006 12.155 -2.5984 -0.8373 0.3221 19689TIP3 H215642 6.098 1.985 12.287 0.0985 1.6007 -0.6210 19690TIP3 OH215643 5.917 4.724 4.309 0.3865 0.2646 -0.6834 19690TIP3 H115644 5.856 4.783 4.353 2.3540 1.6705 0.3412 19690TIP3 H215645 5.862 4.669 4.254 -1.9953 0.0708 1.6574 19691TIP3 OH215646 2.706 1.162 4.729 -0.3820 -0.1028 0.1926 19691TIP3 H115647 2.640 1.130 4.789 -0.1913 -0.3507 0.2734 19691TIP3 H215648 2.786 1.169 4.782 0.0629 -1.3588 -0.2628 19692TIP3 OH215649 11.299 5.780 10.092 -0.8914 -0.2055 0.6614 19692TIP3 H115650 11.339 5.695 10.071 1.9451 1.4052 -1.1132 19692TIP3 H215651 11.345 5.810 10.170 -2.0033 -0.3008 1.3840 19693TIP3 OH215652 9.670 5.595 10.223 -0.4341 0.1549 -0.4634 19693TIP3 H115653 9.731 5.634 10.286 0.3874 -0.4274 -0.8869 19693TIP3 H215654 9.648 5.667 10.164 -1.4702 0.8001 0.6491 19694TIP3 OH215655 8.841 11.554 0.977 -0.5315 -0.5304 -0.4844 19694TIP3 H115656 8.896 11.555 0.899 0.3786 -1.2242 0.1247 19694TIP3 H215657 8.903 11.560 1.050 -1.4229 1.5057 0.1837 19695TIP3 OH215658 1.385 9.355 3.605 0.0853 0.2072 -0.2240 19695TIP3 H115659 1.378 9.379 3.512 2.1759 2.6270 0.1295 19695TIP3 H215660 1.366 9.261 3.607 0.0616 0.0560 -3.1003 19696TIP3 OH215661 4.867 10.032 0.383 0.1442 -0.2163 -0.6788 19696TIP3 H115662 4.934 10.091 0.417 1.4229 -1.7911 -0.3914 19696TIP3 H215663 4.815 10.087 0.324 0.4911 1.5016 0.5543 19697TIP3 OH215664 1.983 2.562 11.176 -0.2307 0.2676 0.6877 19697TIP3 H115665 1.914 2.521 11.229 -0.9628 -0.0516 -0.4800 19697TIP3 H215666 2.055 2.576 11.237 -0.5639 -1.2904 1.4886 19698TIP3 OH215667 3.853 5.170 4.764 0.0346 -0.8530 -0.3587 19698TIP3 H115668 3.796 5.156 4.688 2.4642 0.0711 -2.5330 19698TIP3 H215669 3.853 5.264 4.777 -0.2011 -0.9927 0.6849 19699TIP3 OH215670 6.918 6.641 0.344 -0.2385 0.2075 0.0908 19699TIP3 H115671 6.992 6.597 0.301 -0.2658 -2.0982 2.1538 19699TIP3 H215672 6.959 6.697 0.410 -0.2889 0.8087 -0.3835 19700TIP3 OH215673 9.994 5.947 12.992 -0.0249 0.2426 0.2209 19700TIP3 H115674 9.980 5.879 13.057 0.9507 0.9497 1.2300 19700TIP3 H215675 9.951 6.024 13.028 -0.2227 0.4320 -0.4031 19701TIP3 OH215676 0.839 2.366 10.976 -0.2399 0.0393 -0.0152 19701TIP3 H115677 0.830 2.416 11.057 1.0869 0.7638 -0.2891 19701TIP3 H215678 0.886 2.287 11.001 0.7115 0.5479 -0.1740 19702TIP3 OH215679 0.056 11.065 0.038 -0.3607 0.8488 0.0674 19702TIP3 H115680 -0.008 11.018 0.092 -1.1761 1.4573 -0.3563 19702TIP3 H215681 0.128 11.084 0.098 0.3216 -1.5199 0.1174 19703TIP3 OH215682 6.489 2.141 4.239 -0.1234 -0.1576 -0.3377 19703TIP3 H115683 6.456 2.171 4.323 1.7148 -0.0803 0.3853 19703TIP3 H215684 6.507 2.048 4.252 1.7980 0.2134 -0.0652 19704TIP3 OH215685 0.542 4.582 12.783 -0.1356 -0.1602 0.7729 19704TIP3 H115686 0.526 4.532 12.703 0.9065 2.9027 -1.5434 19704TIP3 H215687 0.638 4.583 12.791 -0.1639 0.9868 1.0501 19705TIP3 OH215688 8.739 6.034 9.337 -0.3058 -0.4735 -0.0599 19705TIP3 H115689 8.718 5.948 9.375 -0.6992 -0.9749 -1.3721 19705TIP3 H215690 8.792 6.014 9.260 0.7761 0.5491 0.3879 19706TIP3 OH215691 0.141 5.414 9.291 -0.2399 -0.1141 -0.0920 19706TIP3 H115692 0.215 5.366 9.254 -0.8179 -0.2476 -1.1359 19706TIP3 H215693 0.156 5.505 9.265 -1.2949 -0.3860 -1.8738 19707TIP3 OH215694 7.851 4.631 12.592 0.1927 0.1130 0.3283 19707TIP3 H115695 7.781 4.595 12.645 -0.2230 -1.0028 -0.9157 19707TIP3 H215696 7.861 4.570 12.519 0.3825 1.8103 -1.1606 19708TIP3 OH215697 11.043 7.643 1.044 -0.3648 0.1769 0.6917 19708TIP3 H115698 10.993 7.562 1.055 0.5558 -0.5143 -0.0714 19708TIP3 H215699 10.985 7.700 0.994 0.5446 -1.6490 -2.7812 19709TIP3 OH215700 10.076 7.294 8.383 0.2585 -0.7809 -0.1465 19709TIP3 H115701 10.157 7.289 8.333 -0.5176 1.0724 -1.7252 19709TIP3 H215702 10.023 7.222 8.349 0.3452 -0.5016 -0.9103 19710TIP3 OH215703 3.405 6.027 12.231 -0.2348 0.4978 0.1780 19710TIP3 H115704 3.325 6.037 12.180 0.3949 -2.3094 -1.6399 19710TIP3 H215705 3.375 6.000 12.318 -1.2788 1.3689 0.1044 19711TIP3 OH215706 7.856 0.793 9.675 0.5039 0.2552 -0.0598 19711TIP3 H115707 7.885 0.716 9.626 -0.2853 0.2679 -0.5599 19711TIP3 H215708 7.936 0.828 9.714 0.8658 -0.8718 0.2596 19712TIP3 OH215709 5.423 2.356 9.473 0.6588 0.3387 0.3599 19712TIP3 H115710 5.331 2.349 9.451 0.8137 3.2870 -1.9024 19712TIP3 H215711 5.455 2.266 9.475 -2.3799 -0.8618 2.2578 19713TIP3 OH215712 8.109 2.767 2.569 -0.0123 0.2973 -0.7535 19713TIP3 H115713 8.015 2.755 2.557 0.0800 -0.4425 -0.7925 19713TIP3 H215714 8.146 2.679 2.560 0.5968 0.4570 0.0254 19714TIP3 OH215715 7.351 0.839 1.555 0.0533 0.1205 -0.3485 19714TIP3 H115716 7.318 0.916 1.509 0.1784 0.0673 -0.5246 19714TIP3 H215717 7.275 0.804 1.601 0.3044 1.2428 0.9908 19715TIP3 OH215718 6.041 8.641 2.737 0.1771 0.3160 -0.3495 19715TIP3 H115719 5.980 8.713 2.755 -0.4648 0.1310 -1.6118 19715TIP3 H215720 6.008 8.568 2.789 1.8155 1.3380 2.2716 19716TIP3 OH215721 2.215 6.466 12.115 -0.1796 -0.2734 -0.6275 19716TIP3 H115722 2.188 6.550 12.152 -0.1967 -0.8939 0.8266 19716TIP3 H215723 2.133 6.423 12.092 -0.1445 0.4402 -2.2117 19717TIP3 OH215724 10.299 6.319 10.752 0.4597 -0.3060 0.6081 19717TIP3 H115725 10.249 6.238 10.754 0.4820 -0.3186 0.6688 19717TIP3 H215726 10.295 6.353 10.841 -1.0688 0.7056 0.1859 19718TIP3 OH215727 0.722 6.451 9.287 -0.2735 0.3189 -0.5275 19718TIP3 H115728 0.810 6.452 9.324 -0.4790 0.3978 -0.0284 19718TIP3 H215729 0.681 6.531 9.319 -0.3864 0.4971 -1.1109 19719TIP3 OH215730 8.985 9.306 0.431 -0.5448 -0.1908 -1.0016 19719TIP3 H115731 9.064 9.267 0.393 -0.2080 0.1102 -0.6293 19719TIP3 H215732 8.914 9.248 0.405 -0.0761 -0.9599 -0.6088 19720TIP3 OH215733 2.360 10.908 8.632 0.0980 -0.3356 -0.1229 19720TIP3 H115734 2.422 10.938 8.699 0.7728 0.3310 -1.0300 19720TIP3 H215735 2.328 10.989 8.591 -1.2119 -0.6819 0.1794 19721TIP3 OH215736 3.094 6.192 11.164 0.7599 0.8587 -0.4441 19721TIP3 H115737 3.044 6.234 11.093 0.3541 0.1751 -0.5781 19721TIP3 H215738 3.042 6.114 11.186 0.6600 1.2820 0.9011 19722TIP3 OH215739 9.268 2.151 0.421 -0.1454 -0.2639 -0.2377 19722TIP3 H115740 9.193 2.205 0.447 -0.5019 -0.4860 -0.7978 19722TIP3 H215741 9.320 2.209 0.365 1.5808 0.8479 2.3094 19723TIP3 OH215742 5.290 6.910 9.641 -1.1293 0.1012 -0.3773 19723TIP3 H115743 5.350 6.836 9.626 0.9193 2.0796 -2.9864 19723TIP3 H215744 5.342 6.974 9.689 -1.8238 1.0222 -0.8147 19724TIP3 OH215745 1.697 8.141 12.473 0.0991 -0.0051 0.7947 19724TIP3 H115746 1.631 8.073 12.462 0.1247 -0.1707 1.6296 19724TIP3 H215747 1.762 8.122 12.404 0.7628 -1.6070 1.8025 19725TIP3 OH215748 1.302 7.018 3.944 0.3713 -0.8121 -0.0719 19725TIP3 H115749 1.252 6.995 4.023 -0.4663 2.5348 0.5034 19725TIP3 H215750 1.235 7.040 3.879 1.0562 0.2247 -0.4468 19726TIP3 OH215751 10.483 3.856 11.813 -0.4821 0.2810 0.8313 19726TIP3 H115752 10.536 3.777 11.819 1.8962 1.8559 2.6738 19726TIP3 H215753 10.514 3.900 11.734 -0.7257 0.0849 0.6268 19727TIP3 OH215754 6.505 2.720 11.310 0.4631 0.2508 -0.1724 19727TIP3 H115755 6.538 2.772 11.236 -2.5105 -0.5362 -2.2261 19727TIP3 H215756 6.568 2.648 11.319 1.1139 0.6031 -1.6660 19728TIP3 OH215757 3.112 2.414 11.330 0.4694 0.3173 -0.4437 19728TIP3 H115758 3.135 2.505 11.346 -1.0709 0.4263 1.5274 19728TIP3 H215759 3.158 2.365 11.399 -1.3539 0.0338 0.6346 19729TIP3 OH215760 7.126 2.930 12.333 -0.1944 -0.2699 -0.1366 19729TIP3 H115761 7.209 2.953 12.373 0.0745 -1.7694 0.2313 19729TIP3 H215762 7.149 2.871 12.260 -0.7370 1.6635 -1.9737 19730TIP3 OH215763 8.229 4.500 10.956 -0.6786 0.7686 0.1528 19730TIP3 H115764 8.230 4.525 10.864 -2.5764 0.1300 -0.0792 19730TIP3 H215765 8.300 4.551 10.996 1.1828 -0.0354 -1.9116 19731TIP3 OH215766 2.604 7.325 3.078 -0.1604 -0.4953 -0.2014 19731TIP3 H115767 2.658 7.306 3.155 -0.8250 -0.9446 0.1637 19731TIP3 H215768 2.586 7.418 3.084 1.5947 -0.0561 -1.0075 19732TIP3 OH215769 1.777 9.177 0.802 -0.2048 -0.1041 0.0075 19732TIP3 H115770 1.751 9.102 0.748 0.1059 -1.7533 2.0515 19732TIP3 H215771 1.737 9.160 0.887 -0.8906 2.5506 0.2969 19733TIP3 OH215772 0.254 0.216 0.247 0.0608 -0.3442 0.4623 19733TIP3 H115773 0.296 0.196 0.331 -0.5920 2.4738 1.5611 19733TIP3 H215774 0.254 0.311 0.242 -1.3277 -0.3925 -2.0447 19734TIP3 OH215775 8.738 5.920 7.907 0.1360 -0.7014 0.7603 19734TIP3 H115776 8.773 5.968 7.982 0.4504 -0.3312 0.3846 19734TIP3 H215777 8.813 5.871 7.873 0.4543 0.4861 -0.3539 19735TIP3 OH215778 3.596 9.907 8.381 0.2849 0.5283 -0.2526 19735TIP3 H115779 3.539 9.853 8.435 0.5550 1.1225 0.6379 19735TIP3 H215780 3.588 9.869 8.293 2.0718 -2.3288 0.6531 19736TIP3 OH215781 1.553 3.366 3.489 0.0418 0.3008 0.3984 19736TIP3 H115782 1.602 3.284 3.497 -1.8395 -0.8476 0.7453 19736TIP3 H215783 1.596 3.426 3.549 1.6464 -0.3073 -0.0829 19737TIP3 OH215784 7.451 1.509 9.044 0.2504 0.0432 -0.2707 19737TIP3 H115785 7.384 1.476 8.984 0.3277 0.3857 -0.5486 19737TIP3 H215786 7.521 1.540 8.987 1.2939 -1.6491 0.0435 19738TIP3 OH215787 10.176 4.786 13.075 0.9413 0.5863 0.1014 19738TIP3 H115788 10.112 4.849 13.043 1.7364 1.4335 0.1248 19738TIP3 H215789 10.186 4.807 13.168 0.7664 0.0226 0.2501 19739TIP3 OH215790 7.917 2.963 3.716 0.1552 0.8441 -0.0300 19739TIP3 H115791 7.939 2.895 3.778 -1.1069 -0.3924 -0.8748 19739TIP3 H215792 7.830 2.939 3.684 1.8950 -0.3726 -4.5690 19740TIP3 OH215793 11.652 5.969 9.849 -0.2862 -0.6036 0.6874 19740TIP3 H115794 11.698 6.047 9.817 -2.2681 0.1671 -0.4939 19740TIP3 H215795 11.595 6.001 9.919 -0.9629 -0.9842 0.3317 19741TIP3 OH215796 1.432 5.664 4.788 -0.6480 0.8020 -0.0153 19741TIP3 H115797 1.386 5.664 4.871 -0.3176 -0.2466 0.1737 19741TIP3 H215798 1.524 5.678 4.811 -0.6127 0.9350 -0.2348 19742TIP3 OH215799 9.380 4.309 10.028 0.0484 -0.6379 0.0567 19742TIP3 H115800 9.458 4.348 9.988 -0.9307 2.5984 0.9447 19742TIP3 H215801 9.327 4.281 9.954 0.8964 -0.4069 -0.6607 19743TIP3 OH215802 7.683 9.028 10.217 -0.1583 0.2664 0.3333 19743TIP3 H115803 7.765 9.063 10.183 -1.1045 2.0398 -0.2074 19743TIP3 H215804 7.676 9.064 10.305 -0.0138 -0.4780 0.6542 19744TIP3 OH215805 4.837 6.116 1.512 -0.7616 -0.0497 -0.4678 19744TIP3 H115806 4.869 6.069 1.589 -1.8601 -1.3287 -0.7639 19744TIP3 H215807 4.866 6.064 1.437 -1.9255 -0.2536 -0.8061 19745TIP3 OH215808 2.530 11.735 1.801 0.0078 -0.0177 -0.4459 19745TIP3 H115809 2.550 11.717 1.893 -0.4862 0.7722 -0.1757 19745TIP3 H215810 2.538 11.830 1.793 -3.1393 0.3685 -0.4070 19746TIP3 OH215811 8.649 10.653 1.825 -0.2043 0.2386 -0.3609 19746TIP3 H115812 8.675 10.676 1.914 -2.9306 -0.9383 0.8634 19746TIP3 H215813 8.598 10.729 1.795 -3.4413 -1.1568 1.0936 19747TIP3 OH215814 6.463 11.736 0.870 0.2048 0.9166 -0.4993 19747TIP3 H115815 6.543 11.772 0.910 1.2778 -0.8461 -0.9421 19747TIP3 H215816 6.425 11.681 0.938 0.0670 0.7536 -0.7063 19748TIP3 OH215817 0.635 10.976 2.359 -0.0931 -0.1565 -0.2674 19748TIP3 H115818 0.592 10.934 2.434 -0.0874 1.3244 0.6221 19748TIP3 H215819 0.724 10.995 2.389 -0.4031 1.4112 -0.2107 19749TIP3 OH215820 8.917 4.719 11.226 -0.2034 -0.3208 -0.0423 19749TIP3 H115821 9.004 4.687 11.204 -0.0889 -0.2863 0.3605 19749TIP3 H215822 8.858 4.648 11.200 -0.1935 0.2139 -1.6409 19750TIP3 OH215823 3.678 2.663 9.040 -0.2976 0.2622 0.2572 19750TIP3 H115824 3.756 2.631 9.085 0.3685 0.0583 -1.0150 19750TIP3 H215825 3.711 2.722 8.973 -1.3424 1.3433 0.6592 19751TIP3 OH215826 8.748 11.757 11.338 -0.0577 -0.2433 0.2106 19751TIP3 H115827 8.676 11.695 11.349 1.1056 -1.4961 1.1208 19751TIP3 H215828 8.755 11.769 11.243 -0.1139 -1.7747 -0.0118 19752TIP3 OH215829 2.012 11.314 2.982 0.6496 -0.2226 0.4443 19752TIP3 H115830 2.026 11.262 2.903 0.6147 0.4500 -0.0086 19752TIP3 H215831 1.917 11.331 2.983 0.5448 -0.8062 1.0006 19753TIP3 OH215832 9.803 10.530 10.807 0.4782 -0.0337 -0.3540 19753TIP3 H115833 9.849 10.503 10.886 -1.2374 -1.2500 0.2836 19753TIP3 H215834 9.751 10.606 10.833 -0.6303 -0.8555 -0.0764 19754TIP3 OH215835 11.351 11.762 0.655 -0.0280 0.4401 0.7057 19754TIP3 H115836 11.312 11.712 0.583 -1.5709 1.1761 1.0024 19754TIP3 H215837 11.440 11.780 0.625 1.3163 -3.9318 1.2918 19755TIP3 OH215838 7.458 4.935 1.756 0.3552 0.5357 -0.4547 19755TIP3 H115839 7.434 5.010 1.700 3.5653 0.1064 -2.6515 19755TIP3 H215840 7.414 4.860 1.716 -0.3453 0.7460 -0.1063 19756TIP3 OH215841 3.187 5.163 2.528 -0.0566 -0.1837 -0.1086 19756TIP3 H115842 3.214 5.124 2.611 0.5910 0.1925 -0.1390 19756TIP3 H215843 3.172 5.088 2.470 1.2610 -0.4000 -0.1934 19757TIP3 OH215844 6.428 5.463 10.829 0.3606 -0.3553 -0.4323 19757TIP3 H115845 6.451 5.499 10.915 0.1915 -0.7722 -0.2121 19757TIP3 H215846 6.422 5.540 10.773 0.1342 -0.0440 0.0059 19758TIP3 OH215847 6.224 10.779 3.675 0.1575 -0.5132 -0.3940 19758TIP3 H115848 6.210 10.706 3.734 0.7509 -0.7317 -0.5192 19758TIP3 H215849 6.259 10.740 3.595 -0.0121 -0.1521 -0.6487 19759TIP3 OH215850 3.914 9.287 12.469 -0.2326 0.1497 0.2777 19759TIP3 H115851 3.979 9.320 12.531 -2.0512 2.8115 0.9168 19759TIP3 H215852 3.844 9.352 12.470 -1.0783 -0.4710 -3.4517 19760TIP3 OH215853 1.220 11.617 1.579 0.0223 0.0344 -0.2828 19760TIP3 H115854 1.271 11.600 1.659 -1.0579 -0.7480 0.2526 19760TIP3 H215855 1.242 11.544 1.521 -0.6464 -0.4365 0.0408 19761TIP3 OH215856 5.867 0.805 12.866 -0.2350 0.0699 0.0575 19761TIP3 H115857 5.816 0.744 12.812 -1.4886 1.1758 -0.0752 19761TIP3 H215858 5.801 0.861 12.906 0.9098 1.7154 -0.2873 19762TIP3 OH215859 8.908 4.538 3.544 0.3269 0.1155 1.1844 19762TIP3 H115860 8.869 4.558 3.629 0.9983 -0.6554 1.6894 19762TIP3 H215861 8.980 4.599 3.535 -1.4910 2.2281 -0.1969 19763TIP3 OH215862 0.261 3.951 -0.021 -0.0669 0.0529 0.0702 19763TIP3 H115863 0.316 3.875 -0.003 0.9587 0.9968 1.1019 19763TIP3 H215864 0.294 4.019 0.038 -1.5140 1.0463 -0.2135 19764TIP3 OH215865 6.458 7.186 3.733 -0.3752 -0.1185 0.2446 19764TIP3 H115866 6.370 7.201 3.698 -0.6960 0.5734 1.2786 19764TIP3 H215867 6.465 7.247 3.807 1.6042 1.0820 -0.8374 19765TIP3 OH215868 2.755 10.920 11.734 -0.1331 -0.0365 0.2696 19765TIP3 H115869 2.737 10.900 11.826 -1.0742 -0.6803 -0.0364 19765TIP3 H215870 2.791 10.838 11.699 2.0559 0.7733 0.4965 19766TIP3 OH215871 9.461 1.967 3.889 0.5171 0.1096 0.4709 19766TIP3 H115872 9.487 2.054 3.921 3.7565 -0.2642 -0.7822 19766TIP3 H215873 9.435 1.981 3.799 1.6483 -0.2452 0.0683 19767TIP3 OH215874 0.886 9.293 9.446 0.5446 0.1988 0.6867 19767TIP3 H115875 0.905 9.227 9.512 0.5162 -0.5057 0.0033 19767TIP3 H215876 0.791 9.290 9.436 0.4912 0.7081 1.0230 19768TIP3 OH215877 9.092 10.058 2.466 0.3796 0.2573 -0.0847 19768TIP3 H115878 9.132 10.062 2.553 -2.0734 -0.8851 1.2025 19768TIP3 H215879 9.146 9.995 2.418 0.9348 -0.1961 1.0801 19769TIP3 OH215880 11.270 9.862 9.700 -0.3995 -0.0465 0.0407 19769TIP3 H115881 11.230 9.776 9.692 -0.1993 -0.1475 0.1126 19769TIP3 H215882 11.325 9.870 9.622 -0.1922 -0.1056 0.1786 19770TIP3 OH215883 1.985 8.313 1.607 0.4824 0.1416 0.2022 19770TIP3 H115884 1.901 8.274 1.633 1.2898 -1.2553 0.7923 19770TIP3 H215885 2.050 8.269 1.660 1.7438 0.3106 -1.1411 19771TIP3 OH215886 5.557 5.941 8.745 -0.2698 -0.3248 0.0534 19771TIP3 H115887 5.630 5.989 8.707 -1.2167 1.1350 0.0280 19771TIP3 H215888 5.580 5.849 8.732 2.0582 0.0408 0.9791 19772TIP3 OH215889 11.171 11.422 9.976 0.0545 0.0079 0.2949 19772TIP3 H115890 11.177 11.517 9.989 2.6979 -0.4223 3.3612 19772TIP3 H215891 11.214 11.408 9.891 1.7543 1.4214 0.8515 19773TIP3 OH215892 8.687 2.226 11.887 -0.0383 -0.2587 0.3204 19773TIP3 H115893 8.658 2.288 11.954 0.8138 1.0363 -0.4655 19773TIP3 H215894 8.762 2.269 11.846 0.3076 -1.6408 -0.5423 19774TIP3 OH215895 10.095 5.551 11.726 -0.2706 0.5551 -0.1729 19774TIP3 H115896 10.062 5.603 11.653 0.4551 -0.8556 -1.5549 19774TIP3 H215897 10.075 5.604 11.804 -1.5533 1.8414 -1.3219 19775TIP3 OH215898 10.147 6.101 12.545 -0.4733 0.0930 0.3844 19775TIP3 H115899 10.218 6.145 12.499 -0.1524 1.7660 2.3497 19775TIP3 H215900 10.182 6.083 12.632 -2.1874 0.2565 1.1451 19776TIP3 OH215901 11.378 6.147 2.265 -0.1049 0.4618 -0.2603 19776TIP3 H115902 11.367 6.080 2.332 2.0279 -0.1726 -0.4657 19776TIP3 H215903 11.292 6.154 2.224 -1.5842 1.1312 2.6962 19777TIP3 OH215904 2.825 2.489 12.331 0.0605 -0.6610 0.4999 19777TIP3 H115905 2.729 2.485 12.326 0.0202 0.1977 0.4200 19777TIP3 H215906 2.845 2.473 12.423 -0.0717 -2.0984 0.3050 19778TIP3 OH215907 11.467 8.413 2.089 0.2767 0.3033 0.1247 19778TIP3 H115908 11.382 8.403 2.132 0.7277 2.4399 1.7126 19778TIP3 H215909 11.531 8.395 2.158 1.1817 -1.3246 -1.0577 19779TIP3 OH215910 2.561 7.280 9.214 -0.1556 0.2382 0.1202 19779TIP3 H115911 2.600 7.361 9.182 0.9586 -0.5713 -0.6722 19779TIP3 H215912 2.630 7.214 9.202 -0.5789 -0.5839 1.9699 19780TIP3 OH215913 10.499 9.935 9.000 0.0160 0.2394 -0.1272 19780TIP3 H115914 10.480 9.851 9.041 -2.0512 1.1947 1.0337 19780TIP3 H215915 10.481 9.921 8.907 0.2244 -0.7061 -0.0401 19781TIP3 OH215916 2.608 3.515 0.709 -0.0338 -0.1376 0.0319 19781TIP3 H115917 2.553 3.448 0.749 0.5653 0.1793 1.4551 19781TIP3 H215918 2.600 3.500 0.615 -1.1618 -1.1842 0.2668 19782TIP3 OH215919 10.897 5.143 11.307 0.4070 0.4344 0.4111 19782TIP3 H115920 10.959 5.178 11.243 0.6288 2.5313 1.6760 19782TIP3 H215921 10.812 5.179 11.280 0.5639 1.6731 1.4605 19783TIP3 OH215922 4.224 0.155 10.898 0.6334 -0.0527 -0.1541 19783TIP3 H115923 4.173 0.137 10.976 -0.1157 1.5247 -0.2490 19783TIP3 H215924 4.230 0.070 10.853 0.2399 -0.7685 1.1019 19784TIP3 OH215925 6.871 5.573 -0.009 -0.3036 0.0290 0.1273 19784TIP3 H115926 6.892 5.550 0.081 2.0657 -1.4899 -0.7081 19784TIP3 H215927 6.779 5.551 -0.018 -0.4467 -0.3301 2.0125 19785TIP3 OH215928 11.723 9.026 10.854 0.1517 -0.0173 0.6084 19785TIP3 H115929 11.661 9.028 10.782 0.6878 -0.2412 0.1360 19785TIP3 H215930 11.808 9.043 10.814 0.3244 1.0092 1.3449 19786TIP3 OH215931 7.423 10.146 3.388 0.3119 -0.3270 0.3608 19786TIP3 H115932 7.496 10.084 3.395 0.9124 -0.1406 -2.7430 19786TIP3 H215933 7.385 10.127 3.303 -0.3001 2.7171 -0.1286 19787TIP3 OH215934 6.373 4.102 12.978 0.2644 0.4619 -0.1385 19787TIP3 H115935 6.315 4.089 12.903 -0.5043 -0.8319 0.6366 19787TIP3 H215936 6.461 4.087 12.944 -0.0000 0.7178 -0.9546 19788TIP3 OH215937 0.351 7.904 9.440 0.1335 -0.4902 -0.0600 19788TIP3 H115938 0.423 7.915 9.501 0.8985 -0.3205 -0.9768 19788TIP3 H215939 0.382 7.942 9.358 -1.7277 1.4479 0.0374 19789TIP3 OH215940 4.772 10.513 9.138 0.2166 0.1407 -0.3758 19789TIP3 H115941 4.702 10.481 9.081 0.0938 -1.3580 0.5517 19789TIP3 H215942 4.727 10.569 9.202 -0.4026 -1.7833 0.9686 19790TIP3 OH215943 9.836 6.327 12.807 -0.0677 -0.0124 -0.1425 19790TIP3 H115944 9.882 6.408 12.785 -0.1444 0.0252 -0.1627 19790TIP3 H215945 9.854 6.268 12.734 -1.3480 0.5307 -0.9090 19791TIP3 OH215946 5.382 8.565 10.308 0.3667 -0.4724 -0.6997 19791TIP3 H115947 5.320 8.543 10.378 0.1482 0.9924 -0.4082 19791TIP3 H215948 5.339 8.536 10.228 0.2996 -1.5040 -0.3067 19792TIP3 OH215949 11.110 6.993 7.606 -0.1735 -0.0509 0.8925 19792TIP3 H115950 11.124 7.080 7.568 0.1771 0.0935 1.3329 19792TIP3 H215951 11.050 7.009 7.679 -0.2800 -0.2136 0.8404 19793TIP3 OH215952 6.749 5.691 4.137 0.1357 -0.3574 -0.0260 19793TIP3 H115953 6.695 5.615 4.119 0.4483 -0.9772 1.4888 19793TIP3 H215954 6.772 5.683 4.230 4.0722 -1.0085 -0.8434 19794TIP3 OH215955 3.847 0.766 1.984 -0.2903 -0.4234 -0.3194 19794TIP3 H115956 3.829 0.780 1.891 0.9452 -0.5295 -0.5946 19794TIP3 H215957 3.787 0.825 2.030 0.5976 1.2969 -1.2654 19795TIP3 OH215958 6.145 1.485 9.491 -0.5499 0.2915 0.1140 19795TIP3 H115959 6.118 1.543 9.420 0.0030 0.3999 -0.0176 19795TIP3 H215960 6.083 1.502 9.562 -0.8104 0.5376 -0.1737 19796TIP3 OH215961 2.953 5.857 9.813 -0.0989 0.2984 0.5972 19796TIP3 H115962 2.905 5.869 9.896 -0.1978 0.0457 0.5797 19796TIP3 H215963 2.908 5.783 9.771 -1.1770 1.5257 -0.5041 19797TIP3 OH215964 4.997 7.673 10.822 -0.6122 0.1114 -0.5697 19797TIP3 H115965 4.943 7.703 10.895 0.4782 1.7214 -0.3837 19797TIP3 H215966 5.080 7.720 10.832 0.9329 -2.4025 -0.7533 19798TIP3 OH215967 4.074 5.196 12.835 -0.1601 0.3014 -0.5524 19798TIP3 H115968 4.074 5.197 12.931 -0.1677 -0.0895 -0.5487 19798TIP3 H215969 4.076 5.103 12.812 1.6326 0.4097 -0.9408 19799TIP3 OH215970 5.905 8.733 11.767 0.7057 -0.2837 0.3273 19799TIP3 H115971 5.812 8.751 11.752 0.5716 0.4618 1.8071 19799TIP3 H215972 5.949 8.814 11.740 0.9099 -0.5565 -0.1652 19800TIP3 OH215973 6.126 3.906 10.543 0.7637 0.7846 -0.0107 19800TIP3 H115974 6.166 3.980 10.498 -0.4843 2.1940 1.1248 19800TIP3 H215975 6.032 3.919 10.532 0.5079 -0.6746 0.1834 19801TIP3 OH215976 8.195 6.700 4.216 0.3584 0.1031 0.6988 19801TIP3 H115977 8.190 6.722 4.309 0.1950 -0.1315 0.7471 19801TIP3 H215978 8.124 6.636 4.203 2.7319 -2.8577 1.2432 19802TIP3 OH215979 6.513 3.242 -0.011 -0.5259 0.0782 -0.6189 19802TIP3 H115980 6.530 3.335 0.005 -2.7017 0.5568 -0.7330 19802TIP3 H215981 6.495 3.206 0.076 -1.8519 0.2816 -0.7947 19803TIP3 OH215982 3.695 2.740 0.421 -0.3452 0.9358 1.0063 19803TIP3 H115983 3.673 2.673 0.485 -1.3675 -0.2763 -0.5485 19803TIP3 H215984 3.612 2.779 0.396 -0.2306 0.0697 -0.9332 19804TIP3 OH215985 8.327 3.021 10.601 0.4680 -0.1108 -0.0074 19804TIP3 H115986 8.307 3.014 10.507 -0.3075 -1.5461 0.2383 19804TIP3 H215987 8.244 3.046 10.641 0.3068 -1.4190 0.5004 19805TIP3 OH215988 3.841 1.874 10.672 0.5124 0.1850 -0.3685 19805TIP3 H115989 3.850 1.820 10.750 -0.5777 -1.0028 -1.0319 19805TIP3 H215990 3.931 1.901 10.651 1.2796 -2.3394 -0.6835 19806TIP3 OH215991 1.910 11.104 1.215 -0.9901 -0.5713 0.0846 19806TIP3 H115992 1.857 11.182 1.201 0.9524 0.8113 0.0924 19806TIP3 H215993 1.950 11.086 1.130 1.6217 0.8384 0.9272 19807TIP3 OH215994 8.600 10.919 1.743 -0.2490 0.0365 -0.2408 19807TIP3 H115995 8.661 10.984 1.709 -0.8497 1.1932 0.7847 19807TIP3 H215996 8.530 10.915 1.678 -0.4678 0.8463 -0.0775 19808TIP3 OH215997 10.066 9.044 12.839 0.4816 0.2813 0.4748 19808TIP3 H115998 10.122 9.114 12.871 -0.5901 -0.1708 3.6353 19808TIP3 H215999 9.991 9.089 12.798 1.9681 0.8697 -1.7712 19809TIP3 OH216000 3.278 8.387 0.826 -0.3899 0.2304 0.3209 19809TIP3 H116001 3.228 8.468 0.823 0.7030 0.9130 -1.3146 19809TIP3 H216002 3.316 8.384 0.914 0.4028 2.0785 0.0803 19810TIP3 OH216003 11.681 7.389 0.086 -0.6380 -0.4793 0.0230 19810TIP3 H116004 11.704 7.370 0.177 -2.6395 2.5959 1.3229 19810TIP3 H216005 11.745 7.454 0.057 0.4560 -1.9912 -1.1141 19811TIP3 OH216006 9.522 5.740 8.213 -0.2591 -0.6410 -0.3514 19811TIP3 H116007 9.491 5.682 8.143 -1.8274 -0.7273 0.3744 19811TIP3 H216008 9.466 5.817 8.207 1.5923 0.7437 -1.1053 19812TIP3 OH216009 11.567 2.776 12.741 0.8354 -0.5268 -0.1639 19812TIP3 H116010 11.486 2.735 12.772 0.3074 -0.6023 -1.5608 19812TIP3 H216011 11.634 2.710 12.754 0.3549 -1.1016 -0.5424 19813TIP3 OH216012 0.664 9.883 9.277 -1.1100 0.0547 0.6558 19813TIP3 H116013 0.584 9.923 9.310 -0.8915 0.5310 0.6155 19813TIP3 H216014 0.734 9.939 9.309 -0.8030 -0.2609 0.5460 19814TIP3 OH216015 4.890 11.625 12.595 -0.3013 0.3823 0.5900 19814TIP3 H116016 4.851 11.541 12.620 -0.0872 -0.0464 -0.4271 19814TIP3 H216017 4.982 11.605 12.580 -0.5046 0.4506 -1.0215 19815TIP3 OH216018 10.757 0.875 4.443 -0.0960 0.6079 -0.5722 19815TIP3 H116019 10.722 0.960 4.418 -2.7090 -1.1745 -3.8368 19815TIP3 H216020 10.851 0.883 4.428 -0.2576 2.9158 -0.7209 19816TIP3 OH216021 3.669 9.863 2.333 -0.0285 0.0774 0.3320 19816TIP3 H116022 3.747 9.906 2.298 -0.5178 0.5008 -0.2438 19816TIP3 H216023 3.672 9.775 2.297 0.8223 -0.3036 1.2815 19817TIP3 OH216024 4.198 3.096 1.737 0.6108 0.0258 0.3272 19817TIP3 H116025 4.193 3.191 1.745 0.5285 0.1049 -0.5467 19817TIP3 H216026 4.222 3.066 1.825 -2.5001 0.5844 1.4908 19818TIP3 OH216027 1.999 6.919 8.626 -0.6831 0.3965 0.5077 19818TIP3 H116028 1.913 6.960 8.636 -0.5488 1.1341 -1.0863 19818TIP3 H216029 2.027 6.900 8.716 -3.0253 -1.0209 1.0318 19819TIP3 OH216030 2.770 7.888 10.103 0.4367 -0.3794 0.0104 19819TIP3 H116031 2.864 7.889 10.087 0.7037 1.1419 1.3083 19819TIP3 H216032 2.749 7.980 10.122 -1.3037 -0.7044 -0.2021 19820TIP3 OH216033 1.923 4.793 9.439 -0.0278 0.2706 -0.3507 19820TIP3 H116034 1.965 4.822 9.520 -0.8416 1.9666 -0.5071 19820TIP3 H216035 1.982 4.823 9.370 0.7873 -1.3801 -0.4274 19821TIP3 OH216036 10.794 3.523 9.711 0.4779 -0.3068 0.2353 19821TIP3 H116037 10.859 3.464 9.749 1.5363 0.5160 -0.2540 19821TIP3 H216038 10.839 3.566 9.639 0.6062 2.9184 2.0307 19822TIP3 OH216039 5.983 7.876 1.528 -0.6944 0.8462 0.3715 19822TIP3 H116040 5.921 7.944 1.504 -1.5027 -0.1560 -0.4970 19822TIP3 H216041 6.038 7.865 1.451 0.2546 1.3760 0.9588 19823TIP3 OH216042 2.277 7.586 1.668 -0.2667 -0.3651 0.2252 19823TIP3 H116043 2.215 7.656 1.646 1.4037 -0.0381 -4.7189 19823TIP3 H216044 2.239 7.507 1.628 0.1853 -1.2775 1.5280 19824TIP3 OH216045 10.871 8.617 8.841 0.4250 -0.3272 -0.8046 19824TIP3 H116046 10.848 8.696 8.792 1.6306 -0.1402 -1.0802 19824TIP3 H216047 10.786 8.582 8.870 -0.2023 0.3519 -1.7690 19825TIP3 OH216048 2.855 9.863 10.453 -0.2002 -0.5846 0.3435 19825TIP3 H116049 2.810 9.916 10.386 -0.5165 -0.4932 0.6244 19825TIP3 H216050 2.786 9.840 10.515 0.1870 -0.2467 0.9106 19826TIP3 OH216051 8.771 2.420 4.484 0.6005 -0.2424 -0.6692 19826TIP3 H116052 8.682 2.389 4.498 0.4429 0.3542 -0.3093 19826TIP3 H216053 8.824 2.373 4.549 0.4629 -0.2064 -0.5311 19827TIP3 OH216054 9.739 1.298 10.428 -0.4983 -0.1146 -0.0723 19827TIP3 H116055 9.698 1.223 10.384 0.2500 -0.1281 -0.7625 19827TIP3 H216056 9.689 1.374 10.397 -0.6894 -0.2352 -0.0648 19828TIP3 OH216057 9.158 2.957 1.901 0.6868 0.9271 -0.7094 19828TIP3 H116058 9.227 2.964 1.968 1.9445 -1.3083 -1.6613 19828TIP3 H216059 9.097 2.893 1.936 1.0874 0.1251 -1.4262 19829TIP3 OH216060 0.361 10.451 2.777 -0.3008 0.5939 -1.0295 19829TIP3 H116061 0.344 10.543 2.796 0.7796 0.3555 1.5623 19829TIP3 H216062 0.397 10.451 2.688 0.0705 2.7378 -0.9319 19830TIP3 OH216063 2.199 3.334 9.969 -0.2657 0.1711 0.3340 19830TIP3 H116064 2.225 3.363 10.056 1.6049 0.1870 -0.1832 19830TIP3 H216065 2.236 3.399 9.909 -1.7860 0.3340 -0.4915 19831TIP3 OH216066 10.918 5.608 11.017 -0.2811 -0.1175 -0.1837 19831TIP3 H116067 10.864 5.578 10.944 0.1317 -0.8667 -0.2028 19831TIP3 H216068 10.864 5.592 11.094 0.2884 -1.9226 -0.0984 19832TIP3 OH216069 0.217 10.160 7.731 -0.2302 -0.6297 0.0744 19832TIP3 H116070 0.172 10.201 7.805 0.9994 -0.3864 0.7064 19832TIP3 H216071 0.278 10.099 7.771 1.4048 0.4556 -0.6695 19833TIP3 OH216072 6.456 6.932 9.651 0.3459 0.1636 -0.1539 19833TIP3 H116073 6.516 6.929 9.577 0.1659 -0.5916 -0.2755 19833TIP3 H216074 6.509 6.904 9.726 -0.1491 -1.7992 -0.4803 19834TIP3 OH216075 2.519 0.719 2.278 -0.1777 -0.1516 0.2865 19834TIP3 H116076 2.428 0.713 2.307 0.5188 -1.3078 2.5510 19834TIP3 H216077 2.528 0.808 2.245 -1.3746 1.1893 3.1570 19835TIP3 OH216078 6.706 8.107 1.279 0.1242 0.5709 -0.1443 19835TIP3 H116079 6.781 8.144 1.327 0.9275 -0.3458 -0.6600 19835TIP3 H216080 6.725 8.128 1.187 0.4126 -0.7643 -0.4115 19836TIP3 OH216081 2.376 8.736 0.255 0.0317 -0.0226 0.6812 19836TIP3 H116082 2.328 8.653 0.262 -1.0256 0.6944 2.7036 19836TIP3 H216083 2.435 8.735 0.330 1.9882 -0.0754 -0.7733 19837TIP3 OH216084 9.614 1.524 11.944 0.0224 0.3952 0.0246 19837TIP3 H116085 9.636 1.469 11.869 0.3931 1.2264 -0.4891 19837TIP3 H216086 9.649 1.610 11.922 1.2468 0.3744 1.6769 19838TIP3 OH216087 5.905 5.223 11.210 0.4270 -0.1246 0.5418 19838TIP3 H116088 5.855 5.208 11.130 -1.1716 -1.1590 1.6838 19838TIP3 H216089 5.879 5.311 11.238 1.6236 0.5880 -0.4633 19839TIP3 OH216090 1.507 10.901 1.197 -0.5501 -0.3246 0.2351 19839TIP3 H116091 1.559 10.929 1.272 -1.3915 -0.2556 0.8089 19839TIP3 H216092 1.565 10.844 1.147 0.9173 1.6504 -0.4772 19840TIP3 OH216093 8.443 0.098 9.562 -0.4071 0.0905 0.1085 19840TIP3 H116094 8.451 0.018 9.510 -1.6986 -0.5082 0.7801 19840TIP3 H216095 8.423 0.167 9.498 -0.5512 -0.3708 -0.3513 19841TIP3 OH216096 0.386 10.939 0.919 0.1821 0.0004 0.2522 19841TIP3 H116097 0.414 10.953 0.828 -0.2660 2.5144 0.4277 19841TIP3 H216098 0.372 11.027 0.953 -2.4465 -0.9398 1.9080 19842TIP3 OH216099 7.507 3.208 2.651 0.9597 -0.1443 -0.0653 19842TIP3 H116100 7.493 3.222 2.557 1.5556 -0.8929 -0.2746 19842TIP3 H216101 7.419 3.193 2.686 0.7749 -0.2710 -0.5785 19843TIP3 OH216102 8.898 1.994 2.596 -0.3058 -0.0304 0.2341 19843TIP3 H116103 8.962 2.059 2.567 -1.8669 1.2662 -0.4724 19843TIP3 H216104 8.894 2.004 2.691 -1.5307 1.9912 0.0424 19844TIP3 OH216105 10.874 5.445 8.903 0.1328 -0.4695 -0.2177 19844TIP3 H116106 10.818 5.517 8.934 0.9355 -0.1111 0.4399 19844TIP3 H216107 10.941 5.487 8.850 0.3357 -0.7916 -0.2203 19845TIP3 OH216108 8.742 7.691 8.728 0.8705 0.5301 -0.4552 19845TIP3 H116109 8.771 7.600 8.730 0.0715 0.2694 1.6336 19845TIP3 H216110 8.650 7.687 8.703 -0.0343 0.4250 2.5889 19846TIP3 OH216111 6.290 3.535 1.602 0.0120 -0.1259 0.0632 19846TIP3 H116112 6.379 3.498 1.599 -0.0909 -0.3692 -2.5677 19846TIP3 H216113 6.290 3.602 1.534 -1.0382 1.9565 1.9853 19847TIP3 OH216114 7.482 4.201 3.862 0.2635 -0.3568 -0.1514 19847TIP3 H116115 7.405 4.145 3.871 -0.2779 -0.0133 -2.1124 19847TIP3 H216116 7.470 4.245 3.777 0.4683 3.0766 1.4461 19848TIP3 OH216117 11.744 0.300 11.453 -0.0399 -0.4354 0.0598 19848TIP3 H116118 11.791 0.270 11.530 -0.4641 1.3653 1.0563 19848TIP3 H216119 11.702 0.221 11.418 1.9978 -1.6907 0.3111 19849TIP3 OH216120 5.937 6.446 1.657 -0.4979 -0.6093 0.1874 19849TIP3 H116121 5.913 6.517 1.598 -0.4861 -2.3013 -1.9968 19849TIP3 H216122 6.031 6.459 1.673 -0.7850 0.6385 0.9958 19850TIP3 OH216123 10.516 4.502 4.025 -0.1454 -0.7630 0.5200 19850TIP3 H116124 10.433 4.546 4.010 -0.4927 -1.7400 -0.5522 19850TIP3 H216125 10.564 4.561 4.084 -1.6563 -0.2832 1.3240 19851TIP3 OH216126 6.009 2.461 12.259 0.0174 0.0978 -0.1659 19851TIP3 H116127 6.047 2.375 12.275 0.2216 0.6044 2.4935 19851TIP3 H216128 6.084 2.521 12.261 -0.4521 0.6822 1.4454 19852TIP3 OH216129 4.889 2.053 4.187 0.7804 0.1691 0.3153 19852TIP3 H116130 4.981 2.029 4.189 0.7994 0.2793 1.0606 19852TIP3 H216131 4.856 2.030 4.273 -0.5525 -2.3374 -0.7528 19853TIP3 OH216132 9.508 1.124 3.531 0.4920 0.1679 -0.0886 19853TIP3 H116133 9.451 1.121 3.607 -1.7636 -1.8298 -1.6944 19853TIP3 H216134 9.534 1.216 3.523 -3.5254 1.4798 0.1036 19854TIP3 OH216135 7.695 10.234 3.918 -0.2409 0.3612 0.5174 19854TIP3 H116136 7.604 10.228 3.947 -0.2175 0.6963 0.6654 19854TIP3 H216137 7.713 10.148 3.879 -1.1131 0.8184 -0.9712 19855TIP3 OH216138 9.585 10.556 2.236 0.0183 -0.2783 0.0932 19855TIP3 H116139 9.612 10.547 2.327 -0.6081 -0.9657 0.2187 19855TIP3 H216140 9.656 10.606 2.195 0.1872 0.2614 1.0066 19856TIP3 OH216141 5.107 3.357 12.766 0.2398 0.2560 0.3162 19856TIP3 H116142 5.159 3.296 12.819 0.4072 0.6300 0.5935 19856TIP3 H216143 5.129 3.443 12.802 0.5230 0.5385 -0.5142 19857TIP3 OH216144 9.614 9.867 12.427 0.1231 -0.2123 -0.5113 19857TIP3 H116145 9.524 9.866 12.459 0.4471 1.6383 0.5931 19857TIP3 H216146 9.624 9.951 12.384 1.7182 0.2633 0.6823 19858TIP3 OH216147 6.510 9.716 1.960 0.1441 0.2876 0.5247 19858TIP3 H116148 6.595 9.724 2.002 -0.1951 -1.7976 1.7897 19858TIP3 H216149 6.475 9.633 1.993 -1.2213 -0.2711 -2.0497 19859TIP3 OH216150 4.179 2.664 1.639 0.5223 0.4967 -0.4269 19859TIP3 H116151 4.263 2.665 1.593 -0.6755 1.7778 -2.7981 19859TIP3 H216152 4.190 2.729 1.709 2.1052 -0.8399 0.6553 19860TIP3 OH216153 5.416 10.756 2.697 -0.2583 0.0393 0.3327 19860TIP3 H116154 5.470 10.724 2.625 -0.2442 1.1470 -0.1815 19860TIP3 H216155 5.329 10.770 2.658 -0.5648 -0.4431 0.8216 19861TIP3 OH216156 2.238 5.479 11.664 0.1283 -0.3888 -0.3372 19861TIP3 H116157 2.187 5.543 11.614 1.2411 -0.4479 -1.6115 19861TIP3 H216158 2.184 5.460 11.741 -1.2127 0.4299 -1.0374 19862TIP3 OH216159 7.632 2.768 10.317 -0.6073 0.1240 -0.3818 19862TIP3 H116160 7.642 2.859 10.291 0.1539 0.3126 0.5553 19862TIP3 H216161 7.585 2.771 10.401 -0.4961 -0.3424 -0.2961 19863TIP3 OH216162 1.512 0.958 3.224 -0.2296 -0.5187 0.7196 19863TIP3 H116163 1.588 0.901 3.241 0.4062 0.4838 1.3502 19863TIP3 H216164 1.477 0.976 3.311 0.8514 1.7358 0.7524 19864TIP3 OH216165 5.740 8.432 11.747 -0.2101 0.4301 0.0763 19864TIP3 H116166 5.693 8.357 11.782 -0.9202 0.9268 0.2152 19864TIP3 H216167 5.832 8.416 11.768 -0.1039 -1.2610 -1.4590 19865TIP3 OH216168 8.866 6.740 12.442 -0.0907 -0.3315 0.0568 19865TIP3 H116169 8.823 6.775 12.364 -0.2027 -1.5038 -0.4292 19865TIP3 H216170 8.864 6.812 12.505 -1.0194 0.2659 -0.6285 19866TIP3 OH216171 10.860 9.917 4.636 -0.1047 0.1263 -0.1673 19866TIP3 H116172 10.916 9.960 4.571 -0.4040 0.0325 -0.4868 19866TIP3 H216173 10.785 9.885 4.586 -0.4356 0.2355 0.2609 19867TIP3 OH216174 0.421 2.570 9.594 -0.0249 -0.0293 0.3917 19867TIP3 H116175 0.497 2.616 9.630 0.1074 0.4929 -0.5134 19867TIP3 H216176 0.458 2.507 9.532 -0.2688 -0.6705 0.8864 19868TIP3 OH216177 9.367 8.382 0.235 0.2454 -0.4315 -0.3885 19868TIP3 H116178 9.342 8.291 0.216 -0.8163 -0.2129 -0.0770 19868TIP3 H216179 9.371 8.386 0.330 2.8980 -0.8110 -0.3987 19869TIP3 OH216180 0.126 7.161 3.955 0.4594 -0.4953 -0.4028 19869TIP3 H116181 0.123 7.078 3.909 2.3405 -1.4983 1.1391 19869TIP3 H216182 0.149 7.225 3.888 -0.5123 -1.2582 -1.5102 19870TIP3 OH216183 2.855 0.686 2.955 0.3894 0.3029 -0.1786 19870TIP3 H116184 2.893 0.760 3.001 -0.1711 -0.9787 2.5906 19870TIP3 H216185 2.928 0.626 2.940 0.6539 0.9162 -1.4557 19871TIP3 OH216186 3.743 1.945 7.887 0.1065 -0.6214 -0.7589 19871TIP3 H116187 3.652 1.970 7.866 -0.4193 0.3356 2.1369 19871TIP3 H216188 3.796 2.013 7.845 -0.8604 1.1957 0.7570 19872TIP3 OH216189 9.053 5.620 9.035 0.1153 -1.1298 0.6308 19872TIP3 H116190 8.976 5.652 9.082 2.1355 0.5981 3.0504 19872TIP3 H216191 9.076 5.538 9.079 0.8672 -0.5341 1.3668 19873TIP3 OH216192 9.732 9.126 2.703 0.0975 0.1705 -0.3848 19873TIP3 H116193 9.728 9.213 2.743 -1.0293 -0.0694 0.0788 19873TIP3 H216194 9.787 9.137 2.626 -0.2922 1.3625 -0.5093 19874TIP3 OH216195 3.888 6.083 9.834 0.0693 -0.4891 -0.1296 19874TIP3 H116196 3.878 6.055 9.925 -0.5794 -1.8103 -0.5856 19874TIP3 H216197 3.983 6.078 9.818 0.4426 1.7178 1.0365 19875TIP3 OH216198 7.138 8.444 10.507 0.4093 0.6294 0.3530 19875TIP3 H116199 7.121 8.383 10.435 -0.0719 0.5772 0.5048 19875TIP3 H216200 7.086 8.522 10.485 -0.2628 0.3609 0.9718 19876TIP3 OH216201 6.834 4.488 3.479 -0.1967 0.1586 0.2348 19876TIP3 H116202 6.829 4.581 3.457 -1.7768 -0.2308 -1.3201 19876TIP3 H216203 6.926 4.472 3.499 0.5641 1.5959 -1.8037 19877TIP3 OH216204 0.988 9.308 4.357 -0.1845 -0.1890 -0.6537 19877TIP3 H116205 1.043 9.380 4.326 -0.9858 1.6335 1.7917 19877TIP3 H216206 1.050 9.244 4.393 0.4962 1.4902 1.3869 19878TIP3 OH216207 5.001 1.131 2.771 0.3308 0.3587 -0.0768 19878TIP3 H116208 4.921 1.097 2.732 -0.3678 1.5680 0.2232 19878TIP3 H216209 4.970 1.188 2.842 1.5186 -0.6537 1.3159 19879TIP3 OH216210 3.406 2.810 11.895 -0.1049 -0.0298 0.1088 19879TIP3 H116211 3.464 2.867 11.946 0.1971 -0.5681 0.3755 19879TIP3 H216212 3.330 2.797 11.951 -0.2527 0.2582 -0.0265 19880TIP3 OH216213 7.408 1.937 2.122 0.2079 -0.2969 0.6181 19880TIP3 H116214 7.502 1.923 2.116 0.2013 -0.0358 -0.1289 19880TIP3 H216215 7.391 2.012 2.065 -0.3535 0.1224 1.3072 19881TIP3 OH216216 11.780 1.383 2.439 -0.1956 -0.3308 -0.1522 19881TIP3 H116217 11.732 1.303 2.460 1.3562 -0.7748 2.0132 19881TIP3 H216218 11.806 1.419 2.524 0.8129 1.4350 -1.1374 19882TIP3 OH216219 7.379 0.793 1.941 0.3679 -0.3568 -0.1361 19882TIP3 H116220 7.455 0.803 1.883 0.4406 -0.1739 -0.0113 19882TIP3 H216221 7.403 0.723 2.001 0.6421 0.0532 0.2296 19883TIP3 OH216222 0.853 9.104 1.855 0.0671 0.4913 0.0558 19883TIP3 H116223 0.785 9.172 1.864 0.5997 1.1690 -0.7626 19883TIP3 H216224 0.918 9.126 1.921 -1.7522 -1.8102 2.8181 19884TIP3 OH216225 7.243 1.359 12.575 0.1267 -0.3584 0.1138 19884TIP3 H116226 7.222 1.426 12.640 -0.0380 -0.1725 -0.1335 19884TIP3 H216227 7.300 1.298 12.622 0.7010 0.2225 0.1939 19885TIP3 OH216228 2.389 4.680 12.180 -0.1680 0.2792 -0.2905 19885TIP3 H116229 2.407 4.769 12.211 0.0670 0.3121 -0.5107 19885TIP3 H216230 2.343 4.693 12.097 0.2629 0.2038 -0.5496 19886TIP3 OH216231 8.530 11.699 0.147 0.3380 0.3819 -0.3562 19886TIP3 H116232 8.527 11.792 0.127 2.5042 0.5615 -0.0884 19886TIP3 H216233 8.556 11.657 0.065 0.6676 0.1779 -0.1522 19887TIP3 OH216234 10.532 2.987 0.655 -0.1921 0.1176 0.3007 19887TIP3 H116235 10.575 3.069 0.678 0.3669 -0.1897 0.3508 19887TIP3 H216236 10.599 2.920 0.666 -0.8559 -0.4507 1.0149 19888TIP3 OH216237 11.648 6.155 12.761 0.0502 0.4826 0.5151 19888TIP3 H116238 11.679 6.221 12.699 -0.9008 1.5117 1.0894 19888TIP3 H216239 11.695 6.174 12.842 1.3921 -0.9437 0.1142 19889TIP3 OH216240 1.327 3.700 10.031 0.6142 0.0167 0.2639 19889TIP3 H116241 1.295 3.767 10.092 -1.8304 0.1946 -1.0759 19889TIP3 H216242 1.382 3.748 9.969 -1.0073 0.8276 -0.6071 19890TIP3 OH216243 11.582 11.285 10.894 0.2446 -0.1333 0.2866 19890TIP3 H116244 11.649 11.347 10.923 -0.6778 1.1408 -0.2255 19890TIP3 H216245 11.625 11.233 10.826 0.6627 0.8306 -0.2075 19891TIP3 OH216246 6.047 0.754 2.353 -0.2168 -0.4053 0.1109 19891TIP3 H116247 5.986 0.756 2.279 -1.9280 -0.8461 1.4456 19891TIP3 H216248 6.094 0.672 2.344 -0.1115 -0.2566 -0.7175 19892TIP3 OH216249 6.973 0.673 2.622 0.3277 0.1336 0.1568 19892TIP3 H116250 6.989 0.758 2.581 -0.3231 1.3151 2.2272 19892TIP3 H216251 7.016 0.679 2.707 -2.3296 -0.4115 1.6367 19893TIP3 OH216252 7.271 9.325 12.875 -0.1886 0.3407 0.2757 19893TIP3 H116253 7.318 9.408 12.871 -0.7036 0.6243 0.0396 19893TIP3 H216254 7.248 9.305 12.784 0.4219 -0.3483 0.2665 19894TIP3 OH216255 2.126 5.072 3.365 0.4528 -0.2626 0.3300 19894TIP3 H116256 2.153 5.163 3.351 -0.0858 0.0385 1.1835 19894TIP3 H216257 2.065 5.054 3.293 -0.0987 0.3337 0.6450 19895TIP3 OH216258 10.982 4.371 2.596 0.4879 -0.1871 -0.5635 19895TIP3 H116259 10.899 4.418 2.601 1.0679 0.8665 -0.6813 19895TIP3 H216260 11.046 4.430 2.635 0.9667 -1.5659 0.8790 19896TIP3 OH216261 5.047 9.969 12.792 0.5211 0.3365 -1.1377 19896TIP3 H116262 5.093 9.997 12.712 -0.3913 -0.3768 -1.9358 19896TIP3 H216263 4.954 9.973 12.769 0.2486 -0.0023 -0.1414 19897TIP3 OH216264 7.438 10.478 10.213 0.6847 -0.0360 0.5803 19897TIP3 H116265 7.531 10.461 10.232 0.9366 0.0744 -0.5150 19897TIP3 H216266 7.401 10.501 10.299 1.6898 0.0276 1.0194 19898TIP3 OH216267 10.897 6.103 0.374 -0.5009 -0.0099 -0.5208 19898TIP3 H116268 10.866 6.155 0.300 -1.0685 0.0173 -0.2670 19898TIP3 H216269 10.951 6.164 0.425 -1.9456 0.6357 0.2965 19899TIP3 OH216270 3.880 11.380 4.277 -0.0040 0.2923 -0.7644 19899TIP3 H116271 3.924 11.355 4.195 0.1019 0.9351 -0.9114 19899TIP3 H216272 3.833 11.461 4.255 0.6519 0.8972 0.0117 19900TIP3 OH216273 7.361 1.233 12.269 0.3056 -0.0079 -0.3124 19900TIP3 H116274 7.387 1.321 12.297 0.4119 0.1833 -0.9794 19900TIP3 H216275 7.434 1.177 12.294 0.3287 0.1255 -0.0721 19901TIP3 OH216276 9.440 2.351 12.425 0.3142 0.0163 0.4779 19901TIP3 H116277 9.536 2.348 12.418 0.4106 -0.9693 1.8698 19901TIP3 H216278 9.423 2.355 12.519 -1.0202 0.5791 0.2328 19902TIP3 OH216279 8.086 7.135 12.736 0.0540 0.3687 0.2020 19902TIP3 H116280 8.106 7.050 12.697 -1.7186 -0.3749 0.8434 19902TIP3 H216281 8.076 7.118 12.829 0.3231 1.4076 0.4360 19903TIP3 OH216282 0.009 4.865 7.575 -0.0049 0.8865 -0.1205 19903TIP3 H116283 -0.059 4.930 7.556 0.5969 1.1943 -1.2801 19903TIP3 H216284 0.071 4.911 7.632 -2.0351 -0.1665 3.2962 19904TIP3 OH216285 7.716 4.343 0.324 0.1058 -0.4182 0.5956 19904TIP3 H116286 7.716 4.317 0.416 -1.5159 -0.6277 0.5715 19904TIP3 H216287 7.807 4.336 0.296 0.6392 -0.2250 2.2181 19905TIP3 OH216288 6.563 11.804 10.827 0.3503 -0.0687 -0.7002 19905TIP3 H116289 6.575 11.845 10.913 0.5591 -1.8776 0.1738 19905TIP3 H216290 6.581 11.712 10.842 -1.3836 -0.7283 -2.2953 19906TIP3 OH216291 5.096 6.404 12.323 0.6205 -0.3909 -0.4447 19906TIP3 H116292 5.172 6.444 12.364 1.1157 -0.7238 -1.0244 19906TIP3 H216293 5.062 6.343 12.389 -1.3156 2.2900 1.2543 19907TIP3 OH216294 9.326 5.013 9.295 0.2113 0.2121 -0.7853 19907TIP3 H116295 9.396 4.953 9.274 -0.3208 -0.2874 -1.1617 19907TIP3 H216296 9.306 4.996 9.387 0.5322 0.3076 -0.6970 19908TIP3 OH216297 0.421 1.221 3.918 -0.5271 -0.8816 0.6832 19908TIP3 H116298 0.355 1.169 3.965 0.3541 -3.6455 -0.8928 19908TIP3 H216299 0.445 1.166 3.844 3.4535 0.0416 1.0963 19909TIP3 OH216300 0.239 7.913 12.484 -0.2292 0.9586 -0.0845 19909TIP3 H116301 0.174 7.981 12.465 -0.0331 1.8035 2.0017 19909TIP3 H216302 0.216 7.880 12.571 1.3348 0.3340 0.1401 19910TIP3 OH216303 6.465 10.361 1.615 0.0878 -0.2163 0.2131 19910TIP3 H116304 6.448 10.455 1.611 -0.9811 -0.3862 0.4709 19910TIP3 H216305 6.416 10.324 1.542 -0.9765 -0.7611 1.1800 19911TIP3 OH216306 11.216 0.722 11.573 0.2425 -0.0186 0.0852 19911TIP3 H116307 11.181 0.721 11.484 -0.7266 0.4147 0.4480 19911TIP3 H216308 11.244 0.812 11.587 0.2309 -0.0432 0.2745 19912TIP3 OH216309 1.054 5.522 11.801 -0.2483 -0.7065 -0.4363 19912TIP3 H116310 1.087 5.519 11.891 -1.2905 1.0890 0.0823 19912TIP3 H216311 1.087 5.443 11.760 0.9619 -1.1583 1.2865 19913TIP3 OH216312 9.383 5.567 10.226 -0.6912 -0.1275 0.3651 19913TIP3 H116313 9.419 5.489 10.267 -0.6546 0.2516 1.0709 19913TIP3 H216314 9.457 5.607 10.180 -1.1285 -1.5848 -1.7736 19914TIP3 OH216315 9.154 4.045 2.900 0.0067 -0.1277 0.1040 19914TIP3 H116316 9.203 4.045 2.818 -1.1706 -0.0971 -0.6268 19914TIP3 H216317 9.132 3.953 2.915 -0.0356 -0.0996 0.2181 19915TIP3 OH216318 2.824 10.908 11.982 0.0498 0.4444 0.2163 19915TIP3 H116319 2.771 10.984 12.007 0.9772 0.6544 1.6909 19915TIP3 H216320 2.816 10.849 12.057 0.3568 -0.3588 -0.3762 19916TIP3 OH216321 7.307 9.996 4.203 -0.0569 -0.0943 0.4148 19916TIP3 H116322 7.276 9.989 4.293 1.6088 -0.0497 1.0310 19916TIP3 H216323 7.401 9.975 4.208 -0.0412 -0.6210 -1.3942 19917TIP3 OH216324 9.775 10.639 2.775 -0.8441 -0.0633 -0.0218 19917TIP3 H116325 9.744 10.707 2.835 0.7457 1.7198 -1.1312 19917TIP3 H216326 9.869 10.652 2.770 -0.6128 -1.7896 -1.0004 19918TIP3 OH216327 2.156 11.575 8.100 0.2744 0.2329 -0.3870 19918TIP3 H116328 2.123 11.660 8.126 1.6133 0.4540 0.6600 19918TIP3 H216329 2.187 11.588 8.010 -0.8394 0.4556 -0.7529 19919TIP3 OH216330 1.077 3.742 2.826 -0.2681 0.1613 0.1867 19919TIP3 H116331 1.128 3.802 2.881 0.0234 -0.8357 1.0542 19919TIP3 H216332 1.068 3.787 2.743 3.9006 -0.4214 -0.8242 19920TIP3 OH216333 2.387 10.342 4.951 0.1368 0.2793 -0.7803 19920TIP3 H116334 2.344 10.376 5.029 -0.2711 0.4562 -1.0838 19920TIP3 H216335 2.433 10.418 4.915 1.6185 -0.1303 0.1327 19921TIP3 OH216336 2.870 0.297 2.444 -0.0218 -0.0700 -0.1024 19921TIP3 H116337 2.952 0.341 2.465 0.8727 -1.4595 -0.5261 19921TIP3 H216338 2.802 0.360 2.468 1.1767 1.6360 -0.9756 19922TIP3 OH216339 10.668 3.075 12.741 0.0097 -0.2658 -0.0997 19922TIP3 H116340 10.713 3.104 12.820 -0.6252 -2.9626 1.3817 19922TIP3 H216341 10.738 3.061 12.677 0.8537 -0.6184 0.8808 19923TIP3 OH216342 7.257 7.234 8.503 0.4112 0.3421 0.0231 19923TIP3 H116343 7.246 7.236 8.408 -0.2926 0.4811 0.0967 19923TIP3 H216344 7.227 7.321 8.532 -3.2509 -0.9514 0.7108 19924TIP3 OH216345 7.673 11.747 11.660 -0.4400 0.1116 0.3688 19924TIP3 H116346 7.671 11.705 11.574 -0.8569 1.2430 -0.1965 19924TIP3 H216347 7.746 11.808 11.655 -1.2871 1.1680 0.3052 19925TIP3 OH216348 4.753 7.779 9.766 -0.1707 0.0685 -0.7291 19925TIP3 H116349 4.732 7.776 9.859 -0.4276 -1.5131 -0.8080 19925TIP3 H216350 4.833 7.832 9.761 0.5994 -0.9036 0.5525 19926TIP3 OH216351 11.179 1.363 12.585 -0.3530 -0.6009 -0.0193 19926TIP3 H116352 11.154 1.322 12.668 0.6377 -1.4847 -0.1262 19926TIP3 H216353 11.245 1.304 12.549 -0.9548 -0.3759 -1.5676 19927TIP3 OH216354 8.213 4.833 11.165 -0.4966 0.0060 0.0635 19927TIP3 H116355 8.191 4.808 11.255 -1.0094 0.9337 0.2053 19927TIP3 H216356 8.128 4.852 11.124 -0.3408 -1.2833 -0.8916 19928TIP3 OH216357 3.817 4.526 3.819 0.5495 -0.1263 0.3619 19928TIP3 H116358 3.729 4.494 3.841 0.7192 -1.4571 -0.7917 19928TIP3 H216359 3.806 4.573 3.737 0.9360 -0.4388 0.1271 19929TIP3 OH216360 1.879 5.178 9.443 0.1440 0.1805 0.4433 19929TIP3 H116361 1.824 5.155 9.369 1.2310 1.4570 -0.8222 19929TIP3 H216362 1.954 5.224 9.404 2.4811 -2.0208 1.9675 19930TIP3 OH216363 7.850 4.794 1.826 -0.1476 -0.6808 -0.0128 19930TIP3 H116364 7.776 4.837 1.782 -0.1843 -0.5087 0.2153 19930TIP3 H216365 7.897 4.750 1.756 0.7352 0.9569 -0.4820 19931TIP3 OH216366 8.650 3.229 10.109 -0.6817 -0.6818 -0.2273 19931TIP3 H116367 8.633 3.153 10.054 -2.0697 0.3332 -1.2754 19931TIP3 H216368 8.593 3.297 10.074 -0.4044 0.4873 1.4674 19932TIP3 OH216369 4.342 0.738 11.139 0.2824 0.3572 -0.3455 19932TIP3 H116370 4.288 0.722 11.062 -0.3268 -1.4301 0.4152 19932TIP3 H216371 4.288 0.792 11.196 -0.0245 0.0483 -0.3440 19933TIP3 OH216372 0.678 2.410 8.505 -0.1339 -0.6863 -0.3640 19933TIP3 H116373 0.626 2.338 8.468 0.3790 0.1986 -3.0595 19933TIP3 H216374 0.766 2.394 8.471 0.7780 -0.6503 1.8756 19934TIP3 OH216375 4.911 11.534 2.095 -0.0542 -0.2849 0.3759 19934TIP3 H116376 4.827 11.560 2.057 0.1440 -1.8447 -1.2756 19934TIP3 H216377 4.908 11.438 2.095 2.2693 -0.4365 -1.0900 19935TIP3 OH216378 8.853 10.664 1.206 0.2045 0.1382 0.4736 19935TIP3 H116379 8.912 10.618 1.146 0.9617 -0.2249 1.4800 19935TIP3 H216380 8.911 10.711 1.266 -0.5213 -0.0997 1.3817 19936TIP3 OH216381 5.273 8.771 8.723 0.6208 -0.8117 -0.2448 19936TIP3 H116382 5.263 8.678 8.744 -2.7047 -0.7380 -0.9162 19936TIP3 H216383 5.280 8.774 8.628 2.1147 -0.3933 -0.1524 19937TIP3 OH216384 7.182 3.290 2.343 0.1170 -0.4014 -0.1152 19937TIP3 H116385 7.192 3.296 2.248 -1.2246 0.7691 -0.2125 19937TIP3 H216386 7.149 3.202 2.358 -0.2774 -0.3822 -0.8078 19938TIP3 OH216387 7.692 6.967 0.921 0.4101 0.3332 0.3421 19938TIP3 H116388 7.704 7.058 0.892 2.1364 -0.1472 -0.6251 19938TIP3 H216389 7.717 6.915 0.844 3.3319 -0.9985 2.0435 19939TIP3 OH216390 0.404 9.957 8.189 0.1897 -0.1069 -0.4047 19939TIP3 H116391 0.454 9.904 8.127 0.9524 -2.5320 2.0783 19939TIP3 H216392 0.468 9.988 8.252 -1.0468 -1.5194 1.6671 19940TIP3 OH216393 1.296 2.380 0.640 -0.0257 0.0841 -0.1796 19940TIP3 H116394 1.266 2.438 0.570 1.3715 -0.1608 -1.0311 19940TIP3 H216395 1.390 2.396 0.645 0.1957 -1.2361 0.3764 19941TIP3 OH216396 8.333 6.106 11.502 -0.5770 0.1131 -0.6896 19941TIP3 H116397 8.352 6.016 11.477 1.8082 0.5425 -0.6086 19941TIP3 H216398 8.249 6.100 11.548 -1.6876 -1.6747 -2.7776 19942TIP3 OH216399 11.750 1.744 12.478 -0.6142 0.3675 -0.3817 19942TIP3 H116400 11.753 1.662 12.528 0.0631 -1.0558 -2.6225 19942TIP3 H216401 11.736 1.812 12.544 -2.8236 -1.6763 1.4037 19943TIP3 OH216402 6.688 9.493 3.630 0.5225 -0.0684 -0.6719 19943TIP3 H116403 6.753 9.561 3.613 1.0269 -0.2794 0.2911 19943TIP3 H216404 6.672 9.499 3.724 0.0861 -0.8522 -0.6887 19944TIP3 OH216405 11.420 6.595 1.421 -0.4467 -0.3221 0.1774 19944TIP3 H116406 11.506 6.619 1.388 -0.4736 -0.9116 -0.3303 19944TIP3 H216407 11.364 6.668 1.396 0.1154 0.6056 1.5033 19945TIP3 OH216408 11.212 11.803 9.050 -0.2314 -0.1094 0.1858 19945TIP3 H116409 11.240 11.722 9.092 -1.3332 -0.8053 -0.3614 19945TIP3 H216410 11.151 11.774 8.982 -0.7530 1.1919 0.0785 19946TIP3 OH216411 8.672 11.597 3.209 -0.7124 -0.6308 0.2722 19946TIP3 H116412 8.686 11.539 3.134 -1.6447 0.2018 -0.5785 19946TIP3 H216413 8.722 11.557 3.280 1.1526 -0.8469 -1.0839 19947TIP3 OH216414 5.441 4.190 9.194 -0.2775 -0.2368 -0.2662 19947TIP3 H116415 5.486 4.167 9.113 -0.4331 -0.6444 -0.2414 19947TIP3 H216416 5.360 4.139 9.191 -1.5974 1.8016 -1.1617 19948TIP3 OH216417 4.127 9.246 12.669 0.4917 0.2394 -0.3433 19948TIP3 H116418 4.152 9.239 12.761 -0.4032 1.6350 0.0390 19948TIP3 H216419 4.210 9.261 12.623 1.0116 -1.0092 0.1360 19949TIP3 OH216420 9.891 6.500 11.310 0.0653 -0.9040 0.3912 19949TIP3 H116421 9.974 6.481 11.268 0.1960 -1.2396 0.7865 19949TIP3 H216422 9.913 6.509 11.403 0.0388 1.3793 0.2315 19950TIP3 OH216423 3.997 8.971 12.109 -0.3479 -0.1279 -0.1414 19950TIP3 H116424 3.993 9.045 12.169 0.8178 -1.1927 1.2999 19950TIP3 H216425 4.015 9.010 12.024 -1.1100 1.3332 0.3292 19951TIP3 OH216426 8.283 0.061 11.860 -0.6227 0.3543 0.4892 19951TIP3 H116427 8.226 0.028 11.791 0.6676 1.7259 -1.3110 19951TIP3 H216428 8.250 0.150 11.877 -1.6649 -0.3433 2.5611 19952TIP3 OH216429 8.910 10.567 4.327 -0.8125 -0.6266 0.1298 19952TIP3 H116430 8.863 10.484 4.322 1.0116 -1.6426 -1.9783 19952TIP3 H216431 9.002 10.542 4.339 -0.4545 1.1950 1.6727 19953TIP3 OH216432 6.597 1.835 9.606 -0.1215 -0.3705 0.2622 19953TIP3 H116433 6.576 1.927 9.592 -1.0261 -0.6687 -0.4720 19953TIP3 H216434 6.516 1.789 9.584 -0.2029 -1.2367 2.1840 19954TIP3 OH216435 3.008 8.863 3.964 0.2422 -0.1167 0.0820 19954TIP3 H116436 2.925 8.896 3.932 0.7484 2.4704 1.1944 19954TIP3 H216437 3.062 8.852 3.886 -0.6534 -0.4311 -0.5043 19955TIP3 OH216438 2.035 1.735 1.601 0.3870 0.3795 0.3584 19955TIP3 H116439 2.073 1.786 1.529 -0.1940 -0.2936 -0.4468 19955TIP3 H216440 2.110 1.701 1.648 0.7953 -0.1364 -0.6353 19956TIP3 OH216441 3.128 8.022 10.597 0.2159 -0.0718 0.2424 19956TIP3 H116442 3.207 8.075 10.599 -0.1618 0.5690 -0.8684 19956TIP3 H216443 3.150 7.948 10.540 -0.0990 0.3221 -0.4035 19957TIP3 OH216444 4.933 8.568 0.775 -0.5180 0.2981 0.1057 19957TIP3 H116445 4.925 8.611 0.690 1.1392 0.5996 0.0568 19957TIP3 H216446 4.921 8.639 0.839 -2.5946 -0.0775 0.1750 19958TIP3 OH216447 11.055 10.547 8.383 -0.0177 -0.0820 -0.5041 19958TIP3 H116448 10.969 10.514 8.359 0.2932 -0.9486 -0.4710 19958TIP3 H216449 11.044 10.642 8.391 -0.5364 0.0464 -2.3733 19959TIP3 OH216450 0.101 8.943 12.614 0.4765 0.2159 -0.1225 19959TIP3 H116451 0.087 8.850 12.599 -0.4222 0.1497 0.9777 19959TIP3 H216452 0.019 8.985 12.586 -0.3410 0.3146 2.1489 19960TIP3 OH216453 11.466 9.946 2.591 0.5461 0.1143 0.6925 19960TIP3 H116454 11.497 9.947 2.501 0.2908 1.0294 0.6061 19960TIP3 H216455 11.510 10.020 2.633 -0.0808 0.2863 1.0576 19961TIP3 OH216456 6.411 7.738 0.621 -0.3311 -0.2569 -0.1641 19961TIP3 H116457 6.452 7.821 0.646 1.2911 -1.1979 0.4092 19961TIP3 H216458 6.358 7.760 0.544 1.3672 1.0081 -1.0455 19962TIP3 OH216459 4.502 2.112 2.473 -0.0004 -0.4908 0.0018 19962TIP3 H116460 4.536 2.089 2.386 -1.3209 -1.9665 -0.1731 19962TIP3 H216461 4.523 2.205 2.483 0.4669 -0.3613 -1.7610 19963TIP3 OH216462 10.768 10.313 2.313 0.1716 -0.7725 0.3051 19963TIP3 H116463 10.828 10.360 2.372 -1.0347 0.6055 0.5053 19963TIP3 H216464 10.720 10.383 2.269 -0.8541 -1.8414 -0.2976 19964TIP3 OH216465 2.727 6.976 3.341 0.4090 -0.2026 1.0117 19964TIP3 H116466 2.815 7.012 3.348 1.4805 -2.4526 0.1935 19964TIP3 H216467 2.683 7.032 3.277 1.3115 0.8029 1.2413 19965TIP3 OH216468 3.141 9.176 9.299 -0.1267 -0.0942 0.3974 19965TIP3 H116469 3.081 9.108 9.268 1.4957 -1.7138 0.6316 19965TIP3 H216470 3.143 9.240 9.227 -1.5624 -0.3505 0.1002 19966TIP3 OH216471 9.117 6.249 10.187 0.1265 0.0580 0.1966 19966TIP3 H116472 9.211 6.253 10.206 1.0137 -0.8422 -3.3023 19966TIP3 H216473 9.096 6.338 10.158 0.3115 -0.1342 -0.5454 19967TIP3 OH216474 11.151 6.378 9.966 1.0429 0.0185 -0.6105 19967TIP3 H116475 11.132 6.296 9.921 1.2981 0.3949 -1.4103 19967TIP3 H216476 11.142 6.357 10.059 0.1134 -0.6628 -0.8452 19968TIP3 OH216477 0.095 1.408 0.911 -0.0954 -0.4155 0.0112 19968TIP3 H116478 0.029 1.348 0.876 -1.0310 0.5023 0.1664 19968TIP3 H216479 0.177 1.359 0.903 -0.8265 -1.7345 0.1814 19969TIP3 OH216480 10.687 2.113 8.867 0.1679 0.1951 -0.3550 19969TIP3 H116481 10.683 2.074 8.780 -0.2368 1.5956 -0.9965 19969TIP3 H216482 10.631 2.191 8.861 -0.1690 0.1235 1.2664 19970TIP3 OH216483 7.493 5.793 1.947 0.0850 -0.1888 0.4373 19970TIP3 H116484 7.576 5.840 1.952 -0.2649 0.5167 -0.1486 19970TIP3 H216485 7.517 5.704 1.921 0.6262 0.1529 -0.2721 19971TIP3 OH216486 3.320 8.269 12.518 -0.4759 0.1620 0.0184 19971TIP3 H116487 3.341 8.200 12.581 0.1735 0.3312 -0.0009 19971TIP3 H216488 3.261 8.327 12.565 -0.6038 -0.1209 0.2134 19972TIP3 OH216489 4.553 8.088 9.806 0.0800 0.5944 -0.1947 19972TIP3 H116490 4.607 8.073 9.883 -0.1211 1.2075 0.0767 19972TIP3 H216491 4.481 8.025 9.814 0.7333 -0.2062 -0.5494 19973TIP3 OH216492 0.908 1.176 9.495 -0.1249 0.4682 -0.1922 19973TIP3 H116493 0.950 1.208 9.414 -0.8115 -1.0329 -1.1832 19973TIP3 H216494 0.837 1.238 9.510 -0.5157 0.2851 -1.2272 19974TIP3 OH216495 5.891 8.315 1.633 0.0327 -0.4342 0.4587 19974TIP3 H116496 5.943 8.370 1.574 -0.8408 -0.1563 -0.0733 19974TIP3 H216497 5.877 8.370 1.710 1.9710 -1.1309 1.3691 19975TIP3 OH216498 3.007 4.056 4.218 0.3184 0.2527 0.0423 19975TIP3 H116499 3.033 4.134 4.168 -1.3848 1.9855 1.6767 19975TIP3 H216500 2.941 4.014 4.163 -0.6897 1.4859 0.2673 19976TIP3 OH216501 3.946 9.402 0.289 -0.1172 -0.5171 -0.0010 19976TIP3 H116502 3.877 9.350 0.331 -2.2877 1.2721 -1.1243 19976TIP3 H216503 3.954 9.365 0.201 0.6697 -0.9539 0.2422 19977TIP3 OH216504 6.279 3.095 2.686 -0.2264 -0.3964 -0.1379 19977TIP3 H116505 6.333 3.124 2.612 1.3479 -0.6669 0.8728 19977TIP3 H216506 6.288 3.165 2.751 0.2522 -1.1957 0.6838 19978TIP3 OH216507 1.740 2.348 12.856 -0.2983 0.8445 0.5657 19978TIP3 H116508 1.782 2.337 12.771 -0.6200 -1.9746 0.6530 19978TIP3 H216509 1.783 2.423 12.895 0.3255 1.7929 -1.7920 19979TIP3 OH216510 5.925 5.937 9.612 0.0127 -0.2963 0.1509 19979TIP3 H116511 5.865 5.889 9.555 -3.0652 0.1017 2.7636 19979TIP3 H216512 5.954 5.872 9.677 -1.2558 0.4374 1.5255 19980TIP3 OH216513 11.779 6.557 9.241 -0.2423 -0.7932 0.5182 19980TIP3 H116514 11.871 6.533 9.239 0.1325 0.5939 -1.3893 19980TIP3 H216515 11.734 6.482 9.202 0.4563 -0.2688 -1.4153 19981TIP3 OH216516 0.595 5.775 12.627 0.1008 0.4530 0.2990 19981TIP3 H116517 0.515 5.722 12.621 1.1249 -0.9860 -1.5821 19981TIP3 H216518 0.666 5.712 12.631 1.2763 1.7067 -0.1031 19982TIP3 OH216519 8.622 3.481 13.102 -0.2099 0.6721 -0.2679 19982TIP3 H116520 8.567 3.558 13.089 -1.1943 0.0338 0.0387 19982TIP3 H216521 8.572 3.425 13.161 1.1966 0.5001 0.8252 19983TIP3 OH216522 4.772 5.292 10.420 -0.4911 0.7553 -0.5991 19983TIP3 H116523 4.746 5.201 10.406 -0.1930 0.8814 -2.1284 19983TIP3 H216524 4.867 5.289 10.429 -0.3922 0.9787 -1.4465 19984TIP3 OH216525 7.888 0.043 0.231 0.1832 -0.2325 -0.0173 19984TIP3 H116526 7.846 -0.031 0.188 -1.1267 -0.2131 1.1383 19984TIP3 H216527 7.875 0.026 0.325 1.7086 0.4177 0.3312 19985TIP3 OH216528 1.716 7.123 9.054 -0.0198 0.5720 -0.3062 19985TIP3 H116529 1.788 7.117 8.991 1.6331 -0.1346 1.5345 19985TIP3 H216530 1.746 7.188 9.117 -0.7506 -0.1409 0.7990 19986TIP3 OH216531 9.987 6.579 8.873 0.0891 0.1330 0.0229 19986TIP3 H116532 9.907 6.589 8.822 -0.2313 -0.5106 0.3845 19986TIP3 H216533 9.965 6.616 8.959 0.2295 0.1033 0.0726 19987TIP3 OH216534 4.912 4.479 11.098 0.1260 -0.3609 0.3132 19987TIP3 H116535 4.923 4.573 11.110 1.9000 -0.3581 -0.8748 19987TIP3 H216536 4.961 4.459 11.018 -0.9498 -2.1662 0.0421 19988TIP3 OH216537 9.368 0.126 11.079 -0.6189 0.6372 0.0723 19988TIP3 H116538 9.333 0.111 10.991 -0.4921 1.8059 -0.1987 19988TIP3 H216539 9.413 0.045 11.102 -1.5161 -0.0352 -0.5311 19989TIP3 OH216540 9.531 6.966 12.236 0.3128 -0.0793 -0.1501 19989TIP3 H116541 9.530 6.954 12.331 0.5017 -1.8517 -0.3350 19989TIP3 H216542 9.569 6.886 12.202 0.0783 0.4437 -1.7513 19990TIP3 OH216543 7.844 5.715 10.059 0.1961 0.6419 0.3448 19990TIP3 H116544 7.750 5.704 10.075 0.4531 0.6272 2.0585 19990TIP3 H216545 7.885 5.638 10.100 0.8910 -0.0055 -1.4824 19991TIP3 OH216546 2.375 5.088 1.675 -0.1155 0.7626 0.3535 19991TIP3 H116547 2.411 5.100 1.763 2.2406 0.4517 -0.4833 19991TIP3 H216548 2.371 5.176 1.638 0.9820 0.6883 0.0375 19992TIP3 OH216549 7.896 0.655 1.003 -0.2927 -0.1181 -0.1907 19992TIP3 H116550 7.882 0.723 0.937 0.7185 0.2033 -0.0869 19992TIP3 H216551 7.987 0.630 0.993 -0.7566 -1.8235 -0.5475 19993TIP3 OH216552 6.695 0.438 0.325 0.9425 -0.0710 -0.2944 19993TIP3 H116553 6.722 0.390 0.403 1.4367 -0.0965 -0.4770 19993TIP3 H216554 6.612 0.398 0.299 0.0920 0.8141 0.9820 19994TIP3 OH216555 4.811 10.126 5.502 -0.5427 -0.5276 0.1824 19994TIP3 H116556 4.838 10.035 5.503 1.7734 0.0356 -1.4951 19994TIP3 H216557 4.782 10.142 5.413 -0.6070 0.4624 0.3636 19995TIP3 OH216558 2.963 11.303 4.541 -0.4333 0.3131 -0.0510 19995TIP3 H116559 2.956 11.383 4.488 0.2604 0.6624 0.3726 19995TIP3 H216560 2.994 11.334 4.626 1.3343 -0.5521 -0.3336 19996TIP3 OH216561 5.330 5.014 5.428 -0.1393 0.4465 -0.3443 19996TIP3 H116562 5.367 5.080 5.487 -0.2846 -0.6953 1.0891 19996TIP3 H216563 5.398 4.998 5.363 -0.3406 2.4420 -1.1291 19997TIP3 OH216564 5.392 10.007 2.976 -0.4428 0.7128 -0.3997 19997TIP3 H116565 5.394 9.920 2.935 -0.2475 0.0951 0.8707 19997TIP3 H216566 5.436 10.064 2.912 -1.5705 0.1230 -1.7444 19998TIP3 OH216567 5.456 4.200 0.899 -0.2157 0.3722 0.0089 19998TIP3 H116568 5.417 4.254 0.967 0.6179 0.8184 0.1471 19998TIP3 H216569 5.492 4.263 0.835 -0.8603 -0.0351 -0.7779 19999TIP3 OH216570 8.253 6.800 8.771 -0.6630 -0.3450 0.6231 19999TIP3 H116571 8.333 6.791 8.822 -0.0188 -1.8449 -0.5425 19999TIP3 H216572 8.282 6.836 8.687 -1.6768 1.9380 1.1864 20000TIP3 OH216573 11.718 6.283 2.460 0.3320 0.1653 0.3034 20000TIP3 H116574 11.720 6.244 2.547 -0.5923 -1.6417 -0.4432 20000TIP3 H216575 11.736 6.211 2.400 -0.7319 0.9915 -1.0875 20001TIP3 OH216576 7.389 5.111 4.734 -0.3447 0.6341 0.2281 20001TIP3 H116577 7.477 5.080 4.754 -0.3664 2.2240 3.3547 20001TIP3 H216578 7.333 5.036 4.755 0.0515 0.6227 1.3020 20002TIP3 OH216579 4.267 11.036 3.643 0.1134 -0.3017 0.3551 20002TIP3 H116580 4.307 10.998 3.721 -0.0809 0.3265 0.7649 20002TIP3 H216581 4.282 11.130 3.651 -2.9430 0.2124 1.4182 20003TIP3 OH216582 4.590 3.188 1.255 0.1727 0.0707 -0.9140 20003TIP3 H116583 4.495 3.197 1.258 0.2659 1.2687 2.2221 20003TIP3 H216584 4.619 3.253 1.192 -0.9997 1.2625 -0.2692 20004TIP3 OH216585 7.865 6.353 9.837 0.3606 0.2124 -0.0701 20004TIP3 H116586 7.847 6.264 9.808 0.4735 -0.5534 2.0682 20004TIP3 H216587 7.814 6.363 9.917 -1.0550 2.7250 -1.1775 20005TIP3 OH216588 2.002 6.666 12.660 -0.3944 -0.7179 -0.3405 20005TIP3 H116589 2.086 6.624 12.678 -0.2302 -0.1213 0.3153 20005TIP3 H216590 2.018 6.760 12.672 -1.2070 -0.6096 0.0431 20006TIP3 OH216591 10.503 1.226 9.670 0.2598 0.5900 -0.6155 20006TIP3 H116592 10.518 1.272 9.753 0.1627 2.2387 -1.4834 20006TIP3 H216593 10.414 1.193 9.677 0.5527 -0.0615 0.2818 20007TIP3 OH216594 7.801 7.957 11.339 0.4369 -0.0732 -0.2678 20007TIP3 H116595 7.762 7.878 11.376 0.3467 0.3796 0.6272 20007TIP3 H216596 7.734 7.993 11.281 0.6204 -0.8521 -0.9660 20008TIP3 OH216597 6.833 0.807 11.566 -0.2596 -0.4190 0.1678 20008TIP3 H116598 6.925 0.822 11.589 -0.2851 -0.9672 0.6243 20008TIP3 H216599 6.789 0.890 11.586 -0.4372 -1.0973 2.8493 20009TIP3 OH216600 1.537 2.100 1.571 -0.1850 -0.6199 -0.2356 20009TIP3 H116601 1.612 2.050 1.602 -0.7434 -3.0244 -2.4454 20009TIP3 H216602 1.520 2.067 1.483 -1.1364 2.9651 -1.5870 20010TIP3 OH216603 6.064 6.002 12.615 -0.2140 -0.2570 -0.2392 20010TIP3 H116604 6.141 6.057 12.627 -0.9138 0.7820 -0.3626 20010TIP3 H216605 6.065 5.942 12.689 0.7875 -0.3441 -0.3184 20011TIP3 OH216606 0.890 4.777 2.748 0.1215 0.3760 -0.3566 20011TIP3 H116607 0.954 4.840 2.780 0.8052 -0.0704 -0.8063 20011TIP3 H216608 0.890 4.788 2.653 1.4370 -1.3328 -0.6215 20012TIP3 OH216609 5.488 4.107 4.411 -0.6832 0.0799 -0.3359 20012TIP3 H116610 5.553 4.054 4.366 0.2363 0.0283 1.0050 20012TIP3 H216611 5.497 4.195 4.374 0.5010 0.1850 0.1747 20013TIP3 OH216612 4.502 0.042 1.808 0.6192 0.0188 0.0739 20013TIP3 H116613 4.456 0.001 1.882 -0.7921 1.7603 0.2331 20013TIP3 H216614 4.499 0.136 1.827 0.9192 0.4511 -1.8219 20014TIP3 OH216615 9.204 7.158 0.781 -0.3703 0.2169 -0.3168 20014TIP3 H116616 9.296 7.145 0.806 -1.0512 -3.2590 0.9330 20014TIP3 H216617 9.202 7.137 0.688 0.2844 1.8027 -0.7235 20015TIP3 OH216618 6.400 8.755 3.355 0.2140 0.1794 -0.4191 20015TIP3 H116619 6.421 8.848 3.360 -1.4397 0.6997 -1.9002 20015TIP3 H216620 6.373 8.732 3.444 0.5034 1.1513 -0.0668 20016TIP3 OH216621 10.286 10.579 8.681 -0.5964 -0.1454 0.2240 20016TIP3 H116622 10.267 10.551 8.591 0.6912 0.5261 -0.2888 20016TIP3 H216623 10.230 10.525 8.735 -0.3691 -1.5859 -0.9040 20017TIP3 OH216624 5.674 6.047 2.550 -0.0170 -0.5046 0.4600 20017TIP3 H116625 5.760 6.042 2.509 1.0814 0.0173 2.5186 20017TIP3 H216626 5.643 5.957 2.555 -0.3857 -0.5583 -1.7383 20018TIP3 OH216627 9.023 4.379 10.526 -0.3580 0.5191 0.1411 20018TIP3 H116628 8.939 4.424 10.539 -0.5508 -0.0441 0.9161 20018TIP3 H216629 9.000 4.296 10.486 0.0934 1.5130 -2.3255 20019TIP3 OH216630 9.998 8.368 3.732 -0.6524 -0.4053 0.7854 20019TIP3 H116631 9.924 8.407 3.685 0.4796 1.0240 0.0677 20019TIP3 H216632 9.960 8.300 3.786 -2.6267 0.9048 1.1457 20020TIP3 OH216633 1.842 0.590 11.164 0.3661 -0.2869 -0.0155 20020TIP3 H116634 1.773 0.526 11.182 0.6305 -0.5684 0.0130 20020TIP3 H216635 1.914 0.563 11.221 0.6914 -0.3174 -0.4352 20021TIP3 OH216636 10.806 11.530 10.938 -0.0484 -0.2568 -0.3839 20021TIP3 H116637 10.821 11.604 10.996 0.8966 0.2708 -1.2774 20021TIP3 H216638 10.711 11.516 10.942 -0.4089 1.6919 -1.0182 20022TIP3 OH216639 10.406 3.631 3.905 -0.3711 0.3988 1.0631 20022TIP3 H116640 10.366 3.591 3.828 0.4896 1.3894 0.0623 20022TIP3 H216641 10.333 3.674 3.950 -0.5322 2.1585 -0.7146 20023TIP3 OH216642 7.347 3.689 2.685 -0.2802 0.0735 0.3454 20023TIP3 H116643 7.347 3.752 2.613 0.5024 -0.7188 -0.3741 20023TIP3 H216644 7.312 3.608 2.647 0.9250 -0.6009 0.6155 20024TIP3 OH216645 1.451 3.084 2.581 -0.0691 -0.4660 0.8111 20024TIP3 H116646 1.451 3.009 2.640 1.9080 0.5433 2.2156 20024TIP3 H216647 1.504 3.150 2.627 -1.1210 1.5105 -0.6993 20025TIP3 OH216648 3.174 7.481 3.616 0.0065 0.0987 -0.1199 20025TIP3 H116649 3.243 7.421 3.587 -0.4676 -0.0490 -1.0056 20025TIP3 H216650 3.192 7.562 3.568 -2.1812 -0.8772 -2.9050 20026TIP3 OH216651 3.299 8.996 10.437 0.4076 -0.5117 0.1214 20026TIP3 H116652 3.342 9.080 10.452 0.2867 -0.2800 -0.7772 20026TIP3 H216653 3.362 8.946 10.384 -0.5258 -0.0391 -1.5218 20027TIP3 OH216654 7.155 3.545 12.109 0.2007 -0.3557 -0.4761 20027TIP3 H116655 7.165 3.472 12.170 -0.8474 0.4928 0.7450 20027TIP3 H216656 7.117 3.615 12.161 1.2407 1.1062 -1.6070 20028TIP3 OH216657 5.029 6.091 2.495 0.1982 -0.0535 -0.6898 20028TIP3 H116658 4.941 6.069 2.464 -0.2135 -0.2012 0.5153 20028TIP3 H216659 5.014 6.130 2.581 1.3713 -1.0713 0.0094 20029TIP3 OH216660 2.446 5.351 3.139 0.0879 -0.2180 0.3513 20029TIP3 H116661 2.437 5.317 3.050 -1.6554 -0.9027 0.7587 20029TIP3 H216662 2.487 5.436 3.128 0.5755 -0.6046 -1.0433 20030TIP3 OH216663 1.426 8.468 8.773 0.3311 -0.6931 0.2691 20030TIP3 H116664 1.356 8.442 8.713 0.6430 -1.1232 0.0829 20030TIP3 H216665 1.468 8.542 8.730 -0.1396 -0.2973 0.4809 20031TIP3 OH216666 3.491 7.411 11.993 -0.4965 -0.1253 0.1799 20031TIP3 H116667 3.519 7.495 11.958 -1.6475 0.4793 0.6669 20031TIP3 H216668 3.518 7.413 12.085 1.0960 -1.0574 -0.2288 20032TIP3 OH216669 9.196 0.469 3.109 -0.0571 -0.0358 0.7959 20032TIP3 H116670 9.129 0.523 3.152 -2.1576 -1.5430 -0.3611 20032TIP3 H216671 9.223 0.406 3.176 -2.2295 -1.4438 0.4465 20033TIP3 OH216672 5.000 2.979 12.759 -0.4555 -0.2525 0.1497 20033TIP3 H116673 5.038 2.949 12.676 -0.2205 0.0918 0.1317 20033TIP3 H216674 5.072 3.021 12.805 -0.2714 -1.5505 1.0901 20034TIP3 OH216675 8.852 6.974 4.172 0.0246 -0.2419 -0.1791 20034TIP3 H116676 8.758 6.990 4.184 0.0600 -0.8277 1.0135 20034TIP3 H216677 8.889 7.061 4.155 -0.7735 -0.0558 -1.1124 20035TIP3 OH216678 0.143 5.458 4.149 0.3091 0.2011 -0.4018 20035TIP3 H116679 0.237 5.461 4.166 0.3710 0.0156 -0.7033 20035TIP3 H216680 0.117 5.549 4.138 -0.0323 0.5089 2.2722 20036TIP3 OH216681 10.876 1.436 11.645 -0.1317 -0.2231 0.2628 20036TIP3 H116682 10.970 1.418 11.652 0.8652 4.1512 1.5314 20036TIP3 H216683 10.871 1.532 11.638 -4.4827 -0.3612 -1.3840 20037TIP3 OH216684 1.158 5.349 12.457 -0.1788 -0.0685 -0.0162 20037TIP3 H116685 1.221 5.309 12.398 0.7353 0.7871 0.3570 20037TIP3 H216686 1.111 5.412 12.403 -0.1473 -0.1184 -0.1014 20038TIP3 OH216687 5.975 1.676 9.719 -0.9465 0.0244 0.4705 20038TIP3 H116688 6.000 1.769 9.709 -0.5045 0.0170 1.4523 20038TIP3 H216689 5.910 1.676 9.788 -0.6030 -0.4518 0.7965 20039TIP3 OH216690 7.440 9.792 2.439 -0.1022 0.3023 -0.4178 20039TIP3 H116691 7.373 9.735 2.403 0.3975 -0.4965 -0.1057 20039TIP3 H216692 7.503 9.804 2.368 -1.6536 2.8814 -1.4760 20040TIP3 OH216693 7.311 4.007 10.738 0.2532 0.1309 0.2281 20040TIP3 H116694 7.406 4.004 10.721 0.2350 -0.1322 0.1678 20040TIP3 H216695 7.271 3.984 10.654 0.0329 3.8576 -0.8430 20041TIP3 OH216696 10.875 8.737 9.450 -0.1451 0.3752 -0.5936 20041TIP3 H116697 10.929 8.665 9.419 -0.1065 0.1054 0.0896 20041TIP3 H216698 10.852 8.713 9.539 -0.7001 0.8861 -0.5926 20042TIP3 OH216699 6.723 0.891 0.060 -0.1200 -0.4113 -0.2696 20042TIP3 H116700 6.723 0.986 0.062 -1.8598 -0.3255 -1.7446 20042TIP3 H216701 6.740 0.864 0.150 0.4254 1.2660 0.1583 20043TIP3 OH216702 11.018 3.765 4.154 -0.2215 -1.2017 -0.0679 20043TIP3 H116703 11.008 3.852 4.115 0.9240 0.6037 3.2595 20043TIP3 H216704 11.074 3.718 4.092 -1.7936 -0.0526 -2.5121 20044TIP3 OH216705 1.133 2.004 4.048 0.0518 -0.5980 -0.0197 20044TIP3 H116706 1.171 1.940 3.989 -1.6975 -1.3430 -0.4049 20044TIP3 H216707 1.044 2.017 4.015 0.2971 1.9716 0.0965 20045TIP3 OH216708 11.116 9.052 9.919 -0.3235 -0.5279 0.3340 20045TIP3 H116709 11.070 9.132 9.890 0.2551 -0.8950 -1.8317 20045TIP3 H216710 11.054 8.981 9.901 -0.0325 -0.7448 0.1733 20046TIP3 OH216711 7.266 4.534 9.128 0.3581 0.5992 -0.2679 20046TIP3 H116712 7.191 4.515 9.072 0.0542 0.3253 0.2234 20046TIP3 H216713 7.239 4.609 9.180 0.4673 0.5795 -0.1806 20047TIP3 OH216714 3.831 6.839 11.271 -0.6464 0.1692 0.5344 20047TIP3 H116715 3.827 6.901 11.345 -1.6015 -0.3850 0.9707 20047TIP3 H216716 3.808 6.893 11.195 -0.3790 0.5898 0.7425 20048TIP3 OH216717 4.914 3.937 4.034 0.0299 -0.8256 0.3058 20048TIP3 H116718 4.846 3.987 4.080 -0.9643 -1.5862 -0.3054 20048TIP3 H216719 4.939 3.993 3.961 -1.9982 -1.6995 -1.1272 20049TIP3 OH216720 8.590 6.901 0.439 -0.1111 -0.4447 -0.3800 20049TIP3 H116721 8.598 6.807 0.424 -2.3676 -0.8006 0.2616 20049TIP3 H216722 8.534 6.932 0.367 -1.8138 -0.1653 1.0073 20050TIP3 OH216723 8.880 2.041 9.660 -0.1078 -0.3595 -0.3636 20050TIP3 H116724 8.858 2.037 9.567 1.4903 0.3655 -0.7936 20050TIP3 H216725 8.967 2.002 9.666 0.9687 1.9659 0.4006 20051TIP3 OH216726 7.190 1.765 2.566 -0.1247 0.2744 -0.3324 20051TIP3 H116727 7.194 1.809 2.481 -1.1928 0.9258 -0.0679 20051TIP3 H216728 7.118 1.809 2.612 -0.5900 -1.1071 0.3143 20052TIP3 OH216729 7.482 5.656 12.067 0.4080 -0.1695 -0.2851 20052TIP3 H116730 7.429 5.703 12.132 2.2744 0.3487 0.9232 20052TIP3 H216731 7.455 5.565 12.075 -0.1521 0.0528 0.4493 20053TIP3 OH216732 3.861 0.838 8.203 -0.1199 0.4433 0.5342 20053TIP3 H116733 3.954 0.858 8.211 -0.3523 1.6557 0.5057 20053TIP3 H216734 3.849 0.757 8.251 0.6977 1.0299 1.7720 20054TIP3 OH216735 0.460 3.966 3.625 -0.3104 -0.0095 0.1425 20054TIP3 H116736 0.445 3.991 3.716 -0.3899 -0.3918 0.2324 20054TIP3 H216737 0.491 3.876 3.629 2.5411 0.8705 0.0249 20055TIP3 OH216738 11.365 0.477 11.400 0.3125 -0.2329 -0.0494 20055TIP3 H116739 11.406 0.544 11.454 -0.1598 1.9161 -2.1889 20055TIP3 H216740 11.280 0.461 11.443 1.1532 -0.8694 1.4754 20056TIP3 OH216741 9.204 4.561 10.634 0.2863 0.7779 -0.5069 20056TIP3 H116742 9.139 4.516 10.580 1.2850 0.2385 -1.3013 20056TIP3 H216743 9.205 4.513 10.717 1.2211 -0.6253 -1.2806 20057TIP3 OH216744 5.142 11.234 10.905 0.3924 0.4299 -0.4466 20057TIP3 H116745 5.075 11.232 10.836 0.3040 0.8182 -0.3785 20057TIP3 H216746 5.102 11.189 10.979 0.2103 0.6450 -0.4118 20058TIP3 OH216747 6.918 10.965 8.889 -0.0881 -0.1452 -0.0610 20058TIP3 H116748 6.902 10.886 8.837 -0.7107 -0.0052 -0.0906 20058TIP3 H216749 6.831 10.993 8.917 0.2023 0.0232 0.7036 20059TIP3 OH216750 5.480 1.174 11.994 0.3935 -0.7790 0.3286 20059TIP3 H116751 5.389 1.205 11.987 0.9462 1.1324 0.9230 20059TIP3 H216752 5.482 1.095 11.941 -1.3020 -0.1241 -0.8153 20060TIP3 OH216753 4.933 0.155 11.494 0.5194 -0.0617 0.0698 20060TIP3 H116754 4.914 0.234 11.444 -1.5205 0.2199 1.1917 20060TIP3 H216755 4.869 0.091 11.463 2.2518 -1.3901 -0.9546 20061TIP3 OH216756 0.828 5.598 12.672 0.1024 0.1665 0.5208 20061TIP3 H116757 0.873 5.555 12.745 -0.6508 -0.7978 0.4419 20061TIP3 H216758 0.834 5.534 12.601 -3.2820 -1.0341 1.1355 20062TIP3 OH216759 0.647 3.845 12.811 0.6937 0.5922 0.0887 20062TIP3 H116760 0.577 3.791 12.846 0.5594 1.0792 0.5962 20062TIP3 H216761 0.723 3.823 12.865 0.2422 2.0806 1.4086 20063TIP3 OH216762 1.502 9.400 2.866 -0.8228 -0.0422 0.1428 20063TIP3 H116763 1.535 9.423 2.779 -0.0522 -0.2586 0.3627 20063TIP3 H216764 1.455 9.318 2.854 1.0490 -1.1951 0.2493 20064TIP3 OH216765 2.360 8.288 0.925 0.2143 -0.0633 -0.0041 20064TIP3 H116766 2.327 8.217 0.980 0.4252 1.1519 1.8103 20064TIP3 H216767 2.446 8.309 0.963 -0.0732 1.4931 -0.1391 20065TIP3 OH216768 11.690 7.879 3.822 -0.2292 -0.4480 -0.1922 20065TIP3 H116769 11.651 7.891 3.908 1.5095 -0.9067 0.6905 20065TIP3 H216770 11.727 7.964 3.800 1.3443 -0.9053 0.5745 20066TIP3 OH216771 9.062 7.852 -0.025 0.1456 -0.2295 0.3885 20066TIP3 H116772 9.123 7.780 -0.037 -0.5798 -1.0580 1.5443 20066TIP3 H216773 9.061 7.868 0.069 -1.1336 0.0191 0.3544 20067TIP3 OH216774 11.378 6.767 11.857 0.7273 -0.4852 -0.1476 20067TIP3 H116775 11.380 6.707 11.931 1.8144 0.1981 0.4038 20067TIP3 H216776 11.340 6.848 11.892 -0.0784 -0.6040 -0.7063 20068TIP3 OH216777 8.422 10.658 3.827 -0.1853 0.0026 0.1811 20068TIP3 H116778 8.439 10.734 3.771 -1.9987 -1.6615 -2.9470 20068TIP3 H216779 8.508 10.620 3.844 0.5691 1.6158 0.1427 20069TIP3 OH216780 9.211 11.626 1.335 0.2834 0.1284 0.0336 20069TIP3 H116781 9.237 11.718 1.344 -0.6373 0.2990 1.2216 20069TIP3 H216782 9.215 11.591 1.423 -1.1671 -0.4500 -0.0958 20070TIP3 OH216783 5.816 6.505 8.952 -0.7298 -0.4817 0.5227 20070TIP3 H116784 5.838 6.592 8.986 1.3253 -0.4535 -0.7123 20070TIP3 H216785 5.835 6.446 9.024 -0.5381 -0.0495 0.8317 20071TIP3 OH216786 7.552 5.670 4.418 -0.4522 -0.0058 -0.4213 20071TIP3 H116787 7.558 5.760 4.451 -1.8364 0.8956 -2.3879 20071TIP3 H216788 7.460 5.659 4.396 0.0736 -1.1069 -2.2772 20072TIP3 OH216789 7.006 3.865 3.654 0.0589 -0.1173 0.1458 20072TIP3 H116790 6.992 3.941 3.598 -0.8394 -0.1159 0.3488 20072TIP3 H216791 7.035 3.796 3.594 -2.2606 -0.5211 -0.6120 20073TIP3 OH216792 9.237 0.892 0.510 0.3834 0.0093 0.0503 20073TIP3 H116793 9.168 0.831 0.538 0.0621 -0.3159 -1.3632 20073TIP3 H216794 9.248 0.874 0.416 2.0830 0.3707 0.1463 20074TIP3 OH216795 11.059 9.490 3.819 0.0042 -0.1348 -0.0905 20074TIP3 H116796 11.107 9.566 3.851 0.3237 -0.7074 0.8359 20074TIP3 H216797 10.998 9.470 3.890 -0.6940 -0.2122 -0.7030 20075TIP3 OH216798 2.997 9.309 0.300 0.3856 0.0430 -0.2610 20075TIP3 H116799 3.051 9.265 0.366 0.5660 -0.0303 -0.4554 20075TIP3 H216800 3.056 9.373 0.260 -0.7315 2.9855 2.3664 20076TIP3 OH216801 1.109 0.818 2.894 -0.6099 0.1936 -0.4506 20076TIP3 H116802 1.019 0.832 2.926 -1.0281 0.6376 -1.7708 20076TIP3 H216803 1.107 0.846 2.803 1.2607 1.6130 -0.1112 20077TIP3 OH216804 8.492 11.199 9.240 -0.0932 -0.5742 -0.2875 20077TIP3 H116805 8.445 11.247 9.309 -0.3299 0.7669 -1.3452 20077TIP3 H216806 8.441 11.119 9.229 -0.2149 -0.6840 0.8792 20078TIP3 OH216807 4.714 1.834 9.245 0.5761 -0.4317 0.5938 20078TIP3 H116808 4.645 1.845 9.310 0.4983 0.6971 0.3492 20078TIP3 H216809 4.709 1.913 9.191 2.1530 -0.2327 0.6777 20079TIP3 OH216810 6.404 11.235 5.167 0.2775 0.4869 -0.0657 20079TIP3 H116811 6.445 11.320 5.180 1.5561 -0.0120 -0.7338 20079TIP3 H216812 6.310 11.254 5.162 0.4788 1.7495 0.5675 20080TIP3 OH216813 0.684 7.827 1.026 0.9734 0.6462 0.3600 20080TIP3 H116814 0.651 7.800 1.112 -1.6236 0.9491 -0.4476 20080TIP3 H216815 0.704 7.745 0.981 -0.4372 0.3184 0.2811 20081TIP3 OH216816 9.210 4.372 4.122 0.5405 -0.2921 0.3473 20081TIP3 H116817 9.210 4.278 4.138 0.1397 -0.2330 0.7044 20081TIP3 H216818 9.268 4.407 4.190 0.4486 -0.2503 0.4042 20082TIP3 OH216819 3.497 5.624 9.366 -0.0133 -0.1790 -0.1952 20082TIP3 H116820 3.578 5.632 9.316 -0.3908 0.8181 -0.6953 20082TIP3 H216821 3.523 5.633 9.457 0.3112 1.4832 -0.4215 20083TIP3 OH216822 11.462 1.060 9.375 0.1464 0.1194 0.7312 20083TIP3 H116823 11.393 1.119 9.405 0.6931 1.2030 -0.0678 20083TIP3 H216824 11.415 0.980 9.348 -1.0593 1.4864 -1.5415 20084TIP3 OH216825 9.837 5.690 1.133 -0.3941 -0.2988 0.2887 20084TIP3 H116826 9.850 5.711 1.041 -0.5642 0.8959 0.5253 20084TIP3 H216827 9.905 5.625 1.152 1.3281 1.3050 -0.0474 20085TIP3 OH216828 4.451 9.711 2.801 -0.6026 0.3896 -0.0051 20085TIP3 H116829 4.434 9.766 2.877 -2.1086 2.4636 -1.7050 20085TIP3 H216830 4.390 9.638 2.810 0.3807 -0.2877 1.5406 20086TIP3 OH216831 1.621 8.736 1.264 1.0477 0.1502 0.3234 20086TIP3 H116832 1.559 8.783 1.320 -0.6624 -3.1509 1.4966 20086TIP3 H216833 1.571 8.715 1.185 1.0277 -1.4589 0.7354 20087TIP3 OH216834 11.773 3.234 9.366 -0.2467 -0.3170 0.1261 20087TIP3 H116835 11.781 3.303 9.301 -1.6240 0.7863 1.0748 20087TIP3 H216836 11.733 3.161 9.319 0.1246 -0.0607 -0.5962 20088TIP3 OH216837 7.892 7.054 1.491 -0.1131 -0.5507 0.3404 20088TIP3 H116838 7.951 6.988 1.528 1.0580 0.2214 -0.0962 20088TIP3 H216839 7.944 7.098 1.423 -2.0233 -1.6460 -2.0181 20089TIP3 OH216840 6.726 2.112 10.307 -0.2948 -0.1925 0.6985 20089TIP3 H116841 6.758 2.130 10.219 -1.3099 -0.2707 0.3018 20089TIP3 H216842 6.805 2.094 10.358 0.2324 -1.3094 -0.4512 20090TIP3 OH216843 5.242 10.228 3.620 -0.4930 -0.3186 -0.1406 20090TIP3 H116844 5.316 10.290 3.620 -1.2169 0.5817 0.8179 20090TIP3 H216845 5.220 10.217 3.528 -0.6135 1.1961 -0.3147 20091TIP3 OH216846 11.044 7.473 10.405 0.1318 -0.2602 0.5464 20091TIP3 H116847 11.042 7.389 10.359 0.6088 0.2659 -0.4696 20091TIP3 H216848 10.995 7.532 10.348 0.0025 0.2183 1.1426 20092TIP3 OH216849 5.916 0.408 12.797 -0.4380 0.3724 0.6266 20092TIP3 H116850 5.929 0.499 12.826 -0.4818 -0.0746 2.1235 20092TIP3 H216851 5.975 0.357 12.852 -2.9935 -0.8964 2.4265 20093TIP3 OH216852 1.774 10.781 1.831 -0.2400 -0.4582 -0.0965 20093TIP3 H116853 1.775 10.820 1.918 -2.7573 -1.1668 0.3275 20093TIP3 H216854 1.794 10.689 1.844 -3.1878 -1.1477 0.1819 20094TIP3 OH216855 9.278 8.169 3.043 0.0128 -0.0811 0.1046 20094TIP3 H116856 9.231 8.221 3.109 -1.2297 0.5732 -1.2231 20094TIP3 H216857 9.212 8.152 2.976 1.3116 -0.4558 -1.1147 20095TIP3 OH216858 9.713 0.735 10.843 -0.2367 0.1806 0.6574 20095TIP3 H116859 9.800 0.721 10.805 0.0895 1.6774 0.7748 20095TIP3 H216860 9.674 0.803 10.789 -1.1691 -0.1741 0.8693 20096TIP3 OH216861 10.488 1.255 10.478 -0.0050 0.0403 0.5628 20096TIP3 H116862 10.494 1.203 10.398 0.9569 0.8572 0.0763 20096TIP3 H216863 10.561 1.224 10.532 0.0760 0.3152 0.6124 20097TIP3 OH216864 5.376 10.503 3.127 -0.3910 0.1703 -0.1029 20097TIP3 H116865 5.287 10.501 3.163 0.4334 -0.3726 2.0626 20097TIP3 H216866 5.390 10.594 3.102 -1.4012 0.3457 -0.0778 20098TIP3 OH216867 5.691 9.059 10.447 -0.2063 0.2647 -0.2629 20098TIP3 H116868 5.708 9.015 10.530 -0.0367 0.8548 0.0162 20098TIP3 H216869 5.626 9.126 10.467 0.2086 0.7475 -0.5009 20099TIP3 OH216870 1.015 11.250 1.467 -0.4160 1.0930 0.3890 20099TIP3 H116871 0.956 11.259 1.393 -0.5686 1.1564 0.5173 20099TIP3 H216872 0.974 11.303 1.536 -2.4922 -2.1761 1.9000 20100TIP3 OH216873 4.841 0.210 12.949 0.5931 -0.3625 -0.2822 20100TIP3 H116874 4.814 0.137 12.893 -0.5368 0.6701 -1.1145 20100TIP3 H216875 4.766 0.269 12.951 0.0689 -0.9117 3.3760 20101TIP3 OH216876 0.197 8.626 3.737 -0.5391 0.8660 -0.3444 20101TIP3 H116877 0.214 8.649 3.829 -0.2069 -0.6824 0.0291 20101TIP3 H216878 0.281 8.591 3.706 -0.8917 0.5657 -0.9704 20102TIP3 OH216879 0.247 9.621 10.937 0.2474 -0.3965 -0.1665 20102TIP3 H116880 0.226 9.553 10.873 0.2711 0.8280 -1.5281 20102TIP3 H216881 0.168 9.675 10.943 0.1705 -0.5974 1.0173 20103TIP3 OH216882 9.104 10.528 3.616 -0.9020 -0.5956 -0.7107 20103TIP3 H116883 9.113 10.441 3.578 -1.3236 -0.5100 -1.0146 20103TIP3 H216884 9.078 10.511 3.707 0.7071 -0.8059 -0.2648 20104TIP3 OH216885 1.138 7.101 13.083 0.2459 0.1567 -0.1292 20104TIP3 H116886 1.123 7.008 13.068 2.1836 -0.1533 -0.3406 20104TIP3 H216887 1.054 7.134 13.114 -0.4219 -1.6925 0.1250 20105TIP3 OH216888 9.848 4.261 3.014 0.3756 0.1187 0.2368 20105TIP3 H116889 9.918 4.291 2.957 0.5188 1.1663 0.9368 20105TIP3 H216890 9.875 4.174 3.042 0.7612 -0.0115 -0.5091 20106TIP3 OH216891 8.362 0.333 11.993 -0.2389 -0.5279 -0.0853 20106TIP3 H116892 8.420 0.257 11.988 0.1695 -0.2854 0.7541 20106TIP3 H216893 8.419 0.407 11.973 -0.1466 -0.2493 1.1067 20107TIP3 OH216894 9.176 7.730 0.389 -0.1849 0.1110 0.0610 20107TIP3 H116895 9.162 7.732 0.483 1.8669 0.1279 0.4175 20107TIP3 H216896 9.096 7.692 0.353 -1.7265 1.6949 1.6209 20108TIP3 OH216897 5.386 3.124 2.364 0.0227 -0.7717 0.1277 20108TIP3 H116898 5.324 3.113 2.292 0.2734 -0.8696 -0.0791 20108TIP3 H216899 5.333 3.153 2.438 -0.1693 -0.1867 -0.2309 20109TIP3 OH216900 4.966 10.218 1.143 0.3598 -0.1553 -0.0669 20109TIP3 H116901 4.917 10.159 1.201 -0.1429 1.5886 1.3828 20109TIP3 H216902 4.912 10.297 1.137 1.6373 0.7001 -0.8132 20110TIP3 OH216903 7.878 9.746 9.016 -0.2549 -0.4849 0.5540 20110TIP3 H116904 7.873 9.658 8.979 -1.5008 -0.5283 0.7667 20110TIP3 H216905 7.971 9.764 9.026 0.0056 -1.8965 0.7646 20111TIP3 OH216906 4.942 5.083 12.580 0.0102 -0.7732 0.3576 20111TIP3 H116907 4.848 5.102 12.580 0.2887 0.7352 0.6189 20111TIP3 H216908 4.960 5.049 12.668 -0.6114 -3.0326 -0.3184 20112TIP3 OH216909 6.417 8.613 2.469 -0.3221 0.0766 0.1318 20112TIP3 H116910 6.501 8.630 2.426 -0.9509 2.0525 -0.3821 20112TIP3 H216911 6.360 8.582 2.398 -0.3536 -0.1910 0.2717 20113TIP3 OH216912 1.415 10.565 2.752 0.1352 -0.0337 1.0449 20113TIP3 H116913 1.350 10.521 2.806 0.1424 0.2269 1.2699 20113TIP3 H216914 1.417 10.515 2.670 -0.3346 -0.0503 1.0427 20114TIP3 OH216915 2.506 9.826 2.733 0.1647 0.0029 -0.0033 20114TIP3 H116916 2.559 9.751 2.705 -0.7641 -1.2220 1.3245 20114TIP3 H216917 2.436 9.832 2.668 1.5370 1.2462 -1.4253 20115TIP3 OH216918 9.074 0.063 11.642 0.1957 0.2591 -0.3938 20115TIP3 H116919 9.036 0.091 11.559 0.0918 -1.5865 -1.0111 20115TIP3 H216920 9.050 -0.029 11.650 -1.4708 0.8056 2.6558 20116TIP3 OH216921 4.842 6.322 2.611 0.2101 0.1324 0.3905 20116TIP3 H116922 4.841 6.350 2.703 2.1364 0.1724 0.4274 20116TIP3 H216923 4.908 6.377 2.570 -1.7924 1.3325 -1.4720 20117TIP3 OH216924 0.516 7.174 1.212 -0.1046 0.5008 -0.1434 20117TIP3 H116925 0.540 7.082 1.209 0.0851 0.5477 -0.0670 20117TIP3 H216926 0.502 7.198 1.121 0.5018 0.5687 -0.2221 20118TIP3 OH216927 1.435 2.656 9.723 -0.1406 -0.5867 -0.3856 20118TIP3 H116928 1.411 2.691 9.809 -0.4175 -1.0223 -0.2810 20118TIP3 H216929 1.351 2.628 9.685 0.1755 -2.0194 -0.0751 20119TIP3 OH216930 8.474 1.954 9.057 -0.1599 0.1597 -0.0997 20119TIP3 H116931 8.496 2.023 9.119 -0.4771 0.8796 -0.7659 20119TIP3 H216932 8.379 1.962 9.045 -0.2408 -0.5697 0.0255 20120TIP3 OH216933 10.709 11.368 2.260 0.4319 -0.5477 0.3038 20120TIP3 H116934 10.800 11.362 2.288 1.0892 -0.1328 -1.5692 20120TIP3 H216935 10.701 11.302 2.190 0.2213 1.4615 -1.7030 20121TIP3 OH216936 9.547 7.875 11.249 0.2703 -0.7806 -0.0390 20121TIP3 H116937 9.492 7.805 11.214 -0.5849 0.4379 -1.2115 20121TIP3 H216938 9.629 7.831 11.273 -0.6930 -2.3837 0.4577 20122TIP3 OH216939 3.327 1.136 10.892 0.6225 -0.2978 0.3299 20122TIP3 H116940 3.272 1.060 10.871 2.4063 -1.2120 -1.2961 20122TIP3 H216941 3.322 1.191 10.814 1.9135 -0.3536 0.1976 20123TIP3 OH216942 6.807 1.917 10.025 -0.2944 0.2929 -0.2763 20123TIP3 H116943 6.854 1.987 10.070 -1.7504 2.0050 -1.3054 20123TIP3 H216944 6.875 1.853 10.003 1.3134 1.9398 -0.3434 20124TIP3 OH216945 11.578 3.086 12.247 0.0113 -0.2057 0.4694 20124TIP3 H116946 11.509 3.022 12.228 -0.2310 -0.4937 2.1687 20124TIP3 H216947 11.597 3.074 12.340 1.4750 0.7457 0.3254 20125TIP3 OH216948 3.436 0.780 3.703 0.0660 -0.3993 -0.1291 20125TIP3 H116949 3.404 0.847 3.643 -1.0273 -0.4762 0.3542 20125TIP3 H216950 3.521 0.813 3.732 -0.3008 0.6110 -0.1677 20126TIP3 OH216951 11.500 5.404 10.704 -0.7046 -0.3318 0.5374 20126TIP3 H116952 11.516 5.323 10.753 -0.2911 -0.2146 0.6017 20126TIP3 H216953 11.419 5.439 10.741 -0.7422 -0.5822 0.6916 20127TIP3 OH216954 7.709 7.527 11.325 -0.4099 -0.6454 -0.1817 20127TIP3 H116955 7.670 7.459 11.271 0.2802 -0.6714 -0.6589 20127TIP3 H216956 7.773 7.481 11.379 1.2563 -0.1785 -1.6716 20128TIP3 OH216957 2.314 5.877 2.158 0.8122 -0.7663 0.1556 20128TIP3 H116958 2.319 5.972 2.150 0.2024 -0.7196 0.2698 20128TIP3 H216959 2.362 5.844 2.083 0.2868 -0.3637 -0.3700 20129TIP3 OH216960 9.480 3.247 13.211 -0.5097 0.4350 0.1652 20129TIP3 H116961 9.472 3.296 13.130 1.8610 -0.4286 -0.6906 20129TIP3 H216962 9.492 3.156 13.183 -0.3057 0.0151 1.5185 20130TIP3 OH216963 7.526 0.618 12.322 0.0447 -0.0801 -0.0913 20130TIP3 H116964 7.519 0.679 12.248 0.1109 0.9269 0.7087 20130TIP3 H216965 7.475 0.659 12.392 0.1727 -0.9021 0.4957 20131TIP3 OH216966 4.930 5.150 2.116 0.6050 0.4872 -0.0970 20131TIP3 H116967 5.001 5.157 2.052 1.9811 1.9209 1.4816 20131TIP3 H216968 4.960 5.202 2.191 -0.8452 -1.2793 1.8165 20132TIP3 OH216969 5.593 1.123 9.718 -0.3298 -0.4578 0.1880 20132TIP3 H116970 5.618 1.159 9.804 -0.5140 0.7217 -0.2361 20132TIP3 H216971 5.576 1.200 9.664 -0.4114 -1.1954 -0.8596 20133TIP3 OH216972 9.885 4.847 2.196 0.3169 0.0900 0.0269 20133TIP3 H116973 9.841 4.932 2.199 0.0277 -0.0632 0.2821 20133TIP3 H216974 9.965 4.862 2.146 0.0169 0.3978 -0.3597 20134TIP3 OH216975 5.313 4.402 12.037 -0.6026 0.6328 -0.1127 20134TIP3 H116976 5.276 4.345 12.104 -0.5051 1.0217 0.2758 20134TIP3 H216977 5.343 4.480 12.085 -1.6402 1.4574 -0.7544 20135TIP3 OH216978 10.112 5.870 10.667 -0.3521 -0.4885 0.0974 20135TIP3 H116979 10.163 5.948 10.690 -1.7465 0.8026 -0.9781 20135TIP3 H216980 10.021 5.896 10.683 -0.7873 -2.1957 0.4965 20136TIP3 OH216981 5.037 7.598 5.017 0.1936 0.1586 -0.3828 20136TIP3 H116982 5.049 7.511 5.055 -0.7244 0.8162 1.5763 20136TIP3 H216983 5.036 7.584 4.923 0.2951 -1.9133 -0.1157 20137TIP3 OH216984 7.001 10.048 12.090 0.1483 -0.0382 0.2371 20137TIP3 H116985 7.006 9.961 12.051 1.6596 -0.0515 0.4025 20137TIP3 H216986 7.074 10.096 12.052 -1.1369 1.4455 -0.4776 20138TIP3 OH216987 2.996 4.684 9.224 -0.1066 -0.2052 0.7571 20138TIP3 H116988 3.023 4.593 9.231 2.9092 0.1256 -2.8202 20138TIP3 H216989 3.049 4.719 9.151 -2.1553 4.0148 0.9574 20139TIP3 OH216990 0.416 2.700 12.426 -0.5038 -0.6377 0.4670 20139TIP3 H116991 0.445 2.620 12.383 -0.6980 0.1392 -1.1858 20139TIP3 H216992 0.436 2.686 12.518 2.8692 -1.1704 -0.2048 20140TIP3 OH216993 8.232 1.406 12.466 0.3898 0.0278 0.0290 20140TIP3 H116994 8.182 1.427 12.545 0.9935 -0.7630 0.6487 20140TIP3 H216995 8.191 1.326 12.433 0.5829 -0.0372 -0.0541 20141TIP3 OH216996 4.312 8.232 11.945 0.3044 -0.6920 -0.3979 20141TIP3 H116997 4.370 8.215 12.020 0.2651 -2.4065 -0.7195 20141TIP3 H216998 4.225 8.239 11.983 0.6075 1.7342 0.0696 20142TIP3 OH216999 6.659 9.200 9.295 0.1393 0.1499 0.4162 20142TIP3 H117000 6.595 9.148 9.246 0.5003 0.8651 -0.8759 20142TIP3 H217001 6.625 9.204 9.384 -0.4926 -1.2852 0.2585 20143TIP3 OH217002 0.335 4.036 9.198 -0.1921 0.1935 0.3364 20143TIP3 H117003 0.320 4.005 9.109 0.9746 -1.3099 0.6314 20143TIP3 H217004 0.247 4.045 9.235 -0.6668 0.2733 -0.7643 20144TIP3 OH217005 8.371 7.657 10.625 0.3870 -0.2267 -0.0798 20144TIP3 H117006 8.295 7.615 10.586 0.1435 0.7624 -0.7140 20144TIP3 H217007 8.437 7.588 10.629 0.3921 -0.4009 -2.1999 20145TIP3 OH217008 6.539 1.393 1.382 0.0449 -0.7677 0.1332 20145TIP3 H117009 6.471 1.410 1.316 1.6643 -0.1697 -1.4860 20145TIP3 H217010 6.586 1.476 1.389 0.8383 -1.2707 0.9431 20146TIP3 OH217011 4.245 2.264 0.295 0.4602 -0.3746 0.4340 20146TIP3 H117012 4.213 2.273 0.205 3.0501 0.6842 -0.4677 20146TIP3 H217013 4.255 2.170 0.307 -2.1281 -0.7164 0.5342 20147TIP3 OH217014 8.057 11.306 10.958 -0.0966 0.0083 0.5158 20147TIP3 H117015 8.059 11.376 11.023 -1.1472 -0.5211 1.1554 20147TIP3 H217016 8.004 11.341 10.887 1.1316 0.6226 -0.1160 20148TIP3 OH217017 8.325 8.423 1.640 -0.0706 0.1290 -0.0996 20148TIP3 H117018 8.413 8.392 1.658 -0.6111 -1.6337 -0.2772 20148TIP3 H217019 8.307 8.395 1.550 -0.4745 1.3188 -0.4110 20149TIP3 OH217020 9.719 10.141 1.503 -0.0859 0.4412 0.1598 20149TIP3 H117021 9.813 10.162 1.495 0.5768 -1.9534 0.9707 20149TIP3 H217022 9.680 10.180 1.425 1.8505 0.1872 -1.0088 20150TIP3 OH217023 5.528 2.834 9.636 -0.1189 0.1646 -0.0201 20150TIP3 H117024 5.561 2.833 9.546 -0.0293 0.9074 -0.0008 20150TIP3 H217025 5.540 2.745 9.667 -0.6161 -0.2324 -0.9197 20151TIP3 OH217026 3.224 9.363 0.132 0.6780 0.1023 0.3289 20151TIP3 H117027 3.230 9.455 0.158 1.8354 0.0450 0.2982 20151TIP3 H217028 3.308 9.324 0.158 1.0280 -0.4669 -1.4940 20152TIP3 OH217029 1.631 2.130 12.217 -0.5371 0.0990 -0.5802 20152TIP3 H117030 1.666 2.046 12.186 -1.1889 -0.1682 -0.6125 20152TIP3 H217031 1.572 2.159 12.147 0.1121 0.8669 -0.8194 20153TIP3 OH217032 9.846 3.476 2.271 0.5820 -0.8207 -0.0407 20153TIP3 H117033 9.905 3.551 2.271 4.1918 -3.4361 0.4727 20153TIP3 H217034 9.839 3.450 2.363 -0.6249 -1.1860 -0.2106 20154TIP3 OH217035 10.085 4.392 11.830 -0.0771 -0.3159 0.5560 20154TIP3 H117036 10.001 4.369 11.791 0.6865 -2.0999 -0.1645 20154TIP3 H217037 10.122 4.308 11.859 2.8316 -0.1151 -2.0462 20155TIP3 OH217038 0.836 7.502 10.782 0.0841 0.3311 -0.2124 20155TIP3 H117039 0.751 7.464 10.761 0.3330 -1.1972 1.3479 20155TIP3 H217040 0.889 7.488 10.703 -0.4513 -0.7500 -0.3865 20156TIP3 OH217041 11.042 3.699 8.522 0.0560 0.3171 0.1922 20156TIP3 H117042 11.044 3.619 8.469 0.1537 -0.8882 1.9399 20156TIP3 H217043 11.134 3.720 8.536 0.0513 -0.0818 0.8781 20157TIP3 OH217044 1.088 9.162 12.701 -0.2292 0.1260 -0.6117 20157TIP3 H117045 1.069 9.112 12.622 1.3455 0.0896 -1.0013 20157TIP3 H217046 1.147 9.106 12.751 -0.1801 0.6923 -0.0303 20158TIP3 OH217047 9.051 11.469 9.790 -0.2060 -0.6938 -0.1119 20158TIP3 H117048 9.072 11.399 9.852 -1.0674 -0.0320 0.9750 20158TIP3 H217049 9.132 11.519 9.782 1.0120 -2.7633 -2.3141 20159TIP3 OH217050 6.968 5.820 10.331 -0.1939 -0.0962 0.0149 20159TIP3 H117051 6.995 5.832 10.422 0.8297 4.8254 -0.6089 20159TIP3 H217052 6.874 5.837 10.331 -0.0427 0.8100 0.1157 20160TIP3 OH217053 7.026 8.604 2.146 -0.0440 -0.5180 0.2334 20160TIP3 H117054 7.045 8.578 2.056 -1.0298 -1.1541 0.2028 20160TIP3 H217055 6.931 8.603 2.152 -0.0327 0.6697 0.9590 20161TIP3 OH217056 2.094 0.109 0.801 0.1858 -0.2904 -0.1447 20161TIP3 H117057 2.162 0.166 0.765 1.7999 0.5953 3.7161 20161TIP3 H217058 2.012 0.158 0.788 1.0954 1.3940 0.1475 20162TIP3 OH217059 5.126 7.338 3.789 -0.0890 0.5084 -0.6067 20162TIP3 H117060 5.197 7.397 3.763 0.3059 0.1250 -0.4245 20162TIP3 H217061 5.170 7.253 3.800 -0.6011 0.2427 -0.6133 20163TIP3 OH217062 4.817 7.603 2.630 -0.1946 0.3197 -0.3653 20163TIP3 H117063 4.724 7.594 2.609 -0.1237 -0.5975 -0.3243 20163TIP3 H217064 4.861 7.539 2.572 0.6305 2.1405 -1.8561 20164TIP3 OH217065 6.520 4.405 0.299 0.0536 -0.0664 0.7156 20164TIP3 H117066 6.516 4.383 0.392 0.7898 -0.8523 0.5699 20164TIP3 H217067 6.567 4.489 0.297 -1.0459 0.5927 1.1205 20165TIP3 OH217068 3.281 1.909 9.813 -0.6441 -0.0292 0.2131 20165TIP3 H117069 3.212 1.962 9.853 -1.7933 -1.0719 -0.3127 20165TIP3 H217070 3.341 1.973 9.773 0.2195 1.0364 2.9629 20166TIP3 OH217071 11.773 2.029 3.567 0.5541 0.1383 0.2780 20166TIP3 H117072 11.777 2.056 3.659 -1.4622 0.9889 0.1531 20166TIP3 H217073 11.800 2.107 3.518 -2.8841 1.3575 0.0297 20167TIP3 OH217074 6.288 0.997 10.279 -0.2695 -0.1590 0.0632 20167TIP3 H117075 6.331 0.971 10.197 -0.4532 0.7673 -0.3381 20167TIP3 H217076 6.330 0.943 10.346 -0.9139 -1.7810 -0.7776 20168TIP3 OH217077 6.970 10.885 10.371 -0.1278 0.0897 0.4016 20168TIP3 H117078 6.960 10.891 10.466 -1.5284 -0.4209 0.3140 20168TIP3 H217079 7.013 10.801 10.356 -0.4789 -0.1152 0.5529 20169TIP3 OH217080 1.094 6.260 12.779 -0.1309 0.5201 0.2080 20169TIP3 H117081 1.050 6.302 12.853 1.8004 -0.4861 2.0426 20169TIP3 H217082 1.150 6.329 12.743 -1.3407 1.1157 -0.5786 20170TIP3 OH217083 8.932 4.715 12.325 0.7104 0.6955 -0.0366 20170TIP3 H117084 8.839 4.727 12.346 0.4312 -0.9673 -0.1721 20170TIP3 H217085 8.967 4.668 12.400 1.2903 0.7177 -0.2919 20171TIP3 OH217086 9.219 7.329 12.144 -0.2136 -0.4816 -0.1225 20171TIP3 H117087 9.144 7.330 12.084 -0.8861 2.7781 0.5959 20171TIP3 H217088 9.293 7.304 12.089 -0.8518 2.1212 -2.3901 20172TIP3 OH217089 10.531 9.855 13.092 0.8632 -0.4081 0.2987 20172TIP3 H117090 10.591 9.843 13.165 2.0608 -0.0682 -0.6110 20172TIP3 H217091 10.466 9.918 13.124 1.3046 -0.3430 1.0930 20173TIP3 OH217092 5.272 11.508 9.262 -0.1600 -0.6345 0.8852 20173TIP3 H117093 5.178 11.521 9.275 -0.1428 -0.3151 0.7099 20173TIP3 H217094 5.305 11.596 9.240 -0.1149 -1.0637 -0.8651 20174TIP3 OH217095 6.309 11.787 9.142 0.5023 0.5419 -0.4338 20174TIP3 H117096 6.334 11.841 9.067 -0.4193 0.7786 -0.5868 20174TIP3 H217097 6.388 11.738 9.164 0.9878 1.0034 -1.1040 20175TIP3 OH217098 1.958 9.213 12.428 -0.6674 -0.6714 0.1017 20175TIP3 H117099 1.934 9.121 12.420 -1.6077 -0.4195 -0.0891 20175TIP3 H217100 1.878 9.255 12.460 0.0833 -0.0983 1.2944 20176TIP3 OH217101 5.001 3.436 11.542 -0.1888 0.6379 -0.5302 20176TIP3 H117102 5.048 3.459 11.461 -1.2449 0.2484 -1.2882 20176TIP3 H217103 4.948 3.513 11.561 0.4480 0.9331 0.1131 20177TIP3 OH217104 10.572 8.210 8.013 -0.5536 -0.0028 0.0359 20177TIP3 H117105 10.522 8.129 8.018 0.0519 -0.3861 0.0740 20177TIP3 H217106 10.644 8.189 7.953 -0.8762 0.7727 -0.6438 20178TIP3 OH217107 0.144 1.218 4.904 -0.3452 -0.2528 0.3239 20178TIP3 H117108 0.218 1.277 4.888 -1.0745 0.4607 -0.5844 20178TIP3 H217109 0.127 1.226 4.998 0.1202 0.3329 0.3668 20179TIP3 OH217110 2.048 8.440 4.167 0.4943 -0.3356 -0.3961 20179TIP3 H117111 1.983 8.500 4.132 -0.8380 -2.3730 -1.6570 20179TIP3 H217112 2.073 8.478 4.251 0.0173 2.1167 -1.2930 20180TIP3 OH217113 5.602 6.665 11.525 0.1272 -0.0698 -0.4074 20180TIP3 H117114 5.644 6.653 11.440 0.3979 0.6184 -0.3828 20180TIP3 H217115 5.513 6.632 11.514 0.6532 -1.5053 -0.4780 20181TIP3 OH217116 9.316 8.660 2.288 -0.0883 -0.1882 0.2482 20181TIP3 H117117 9.263 8.726 2.245 0.0874 -0.1463 0.0937 20181TIP3 H217118 9.258 8.584 2.298 0.7735 -1.5170 -3.2140 20182TIP3 OH217119 9.834 4.332 11.765 -0.5673 -0.7020 -0.3850 20182TIP3 H117120 9.834 4.277 11.686 -0.0953 -1.3400 0.0397 20182TIP3 H217121 9.753 4.382 11.760 -1.2074 -1.7190 -0.6127 20183TIP3 OH217122 4.297 4.885 3.120 -0.2971 0.4466 0.5022 20183TIP3 H117123 4.342 4.817 3.071 0.9125 0.1403 1.9744 20183TIP3 H217124 4.257 4.940 3.053 0.2448 -0.6520 -0.7700 20184TIP3 OH217125 8.803 2.330 3.038 0.0239 0.1317 0.4330 20184TIP3 H117126 8.747 2.408 3.035 1.6328 1.3843 1.2665 20184TIP3 H217127 8.742 2.257 3.050 -1.4427 1.4221 1.1952 20185TIP3 OH217128 9.859 7.726 7.580 0.9837 0.6546 -0.5635 20185TIP3 H117129 9.933 7.776 7.613 1.6107 -0.8851 0.4477 20185TIP3 H217130 9.855 7.648 7.636 -0.1027 -0.3210 -1.9348 20186TIP3 OH217131 8.542 3.450 2.312 0.2098 -0.0620 -0.1132 20186TIP3 H117132 8.491 3.424 2.236 0.3975 0.7678 -0.5395 20186TIP3 H217133 8.616 3.390 2.313 1.2240 1.1037 -1.7170 20187TIP3 OH217134 5.364 4.088 2.762 -0.0703 -0.1779 -1.2192 20187TIP3 H117135 5.289 4.147 2.768 0.7520 0.7650 1.9409 20187TIP3 H217136 5.413 4.118 2.686 1.9254 5.5656 1.7210 20188TIP3 OH217137 4.550 0.788 2.869 -0.1107 0.1254 -0.1029 20188TIP3 H117138 4.629 0.832 2.836 0.3670 -0.1782 0.5990 20188TIP3 H217139 4.576 0.696 2.877 -1.3014 -0.4451 -2.1836 20189TIP3 OH217140 1.799 10.869 10.272 -0.8990 -0.1937 0.4722 20189TIP3 H117141 1.753 10.877 10.355 -0.9025 1.0928 0.3653 20189TIP3 H217142 1.801 10.958 10.237 -1.0655 -0.7436 -1.0038 20190TIP3 OH217143 9.859 8.476 8.540 0.1419 -0.5861 0.2547 20190TIP3 H117144 9.807 8.421 8.482 2.3839 -0.9518 -1.5434 20190TIP3 H217145 9.829 8.565 8.521 -0.8514 -0.8938 0.3512 20191TIP3 OH217146 0.947 1.689 10.045 0.0841 -0.3889 -0.6210 20191TIP3 H117147 0.938 1.717 10.136 0.4087 0.3393 -0.8066 20191TIP3 H217148 0.976 1.598 10.051 0.8987 -0.1014 0.0167 20192TIP3 OH217149 4.510 5.608 4.577 0.0036 -0.4369 0.6583 20192TIP3 H117150 4.517 5.672 4.648 0.8449 -0.0362 0.2393 20192TIP3 H217151 4.484 5.660 4.501 -1.2737 -0.9225 0.7440 20193TIP3 OH217152 5.382 3.535 4.216 0.4038 0.9787 0.8997 20193TIP3 H117153 5.362 3.581 4.135 0.5959 1.1505 0.9501 20193TIP3 H217154 5.460 3.483 4.195 -0.6575 -0.5018 0.3853 20194TIP3 OH217155 10.237 2.422 0.542 0.1284 -0.3890 0.0091 20194TIP3 H117156 10.240 2.451 0.633 1.5830 2.5244 -0.8473 20194TIP3 H217157 10.311 2.465 0.501 0.1311 -2.4576 -2.3964 20195TIP3 OH217158 5.998 6.065 3.563 0.0044 -0.9160 0.2383 20195TIP3 H117159 5.951 6.012 3.628 0.2323 -1.8401 -0.3227 20195TIP3 H217160 5.976 6.155 3.585 -1.6436 -1.2979 0.3038 20196TIP3 OH217161 0.448 9.331 3.011 0.0974 -0.1939 0.0754 20196TIP3 H117162 0.470 9.248 2.970 -0.4626 -0.0275 -0.5684 20196TIP3 H217163 0.403 9.307 3.092 -0.2233 -0.5086 -0.1993 20197TIP3 OH217164 11.531 5.961 11.498 -0.0893 0.3058 0.0993 20197TIP3 H117165 11.589 6.032 11.470 -0.2549 0.4286 0.0660 20197TIP3 H217166 11.451 5.974 11.447 -0.4691 0.6487 0.7750 20198TIP3 OH217167 3.910 8.614 1.385 0.3736 0.6748 -0.1738 20198TIP3 H117168 3.893 8.520 1.389 0.7415 0.5824 -0.6833 20198TIP3 H217169 3.823 8.653 1.379 0.2466 0.2867 -1.2164 20199TIP3 OH217170 5.182 4.852 2.020 0.1519 -0.0578 -0.1045 20199TIP3 H117171 5.217 4.915 2.083 -0.2618 -0.5066 0.5735 20199TIP3 H217172 5.210 4.767 2.052 0.4926 -0.2518 -0.8859 20200TIP3 OH217173 2.451 3.626 11.284 -0.0468 -0.0682 -0.7176 20200TIP3 H117174 2.419 3.593 11.368 2.4805 -0.4820 0.1630 20200TIP3 H217175 2.373 3.630 11.228 -1.5683 -1.0370 1.2315 20201TIP3 OH217176 1.560 11.177 0.330 -0.1919 -0.2174 -0.0928 20201TIP3 H117177 1.503 11.216 0.397 0.5965 0.4505 0.2201 20201TIP3 H217178 1.649 11.191 0.364 0.2070 -0.2381 -1.0893 20202TIP3 OH217179 9.325 1.382 4.028 0.2569 -0.2638 -0.6040 20202TIP3 H117180 9.275 1.301 4.041 1.2918 -0.9395 -0.7092 20202TIP3 H217181 9.386 1.384 4.101 0.9774 -0.1403 -1.2064 20203TIP3 OH217182 11.398 6.146 4.368 0.6310 0.8738 -0.3044 20203TIP3 H117183 11.492 6.150 4.385 0.8403 -0.6851 -0.8676 20203TIP3 H217184 11.363 6.095 4.441 0.4779 0.1300 -0.8788 20204TIP3 OH217185 11.144 10.858 11.837 -0.1273 -0.1664 0.2844 20204TIP3 H117186 11.167 10.842 11.928 -0.0251 0.7769 0.4275 20204TIP3 H217187 11.155 10.952 11.825 0.6499 -0.3885 -0.9180 20205TIP3 OH217188 8.463 6.423 10.364 -0.0776 -0.0217 -0.6716 20205TIP3 H117189 8.504 6.490 10.419 3.9866 0.4745 -3.7846 20205TIP3 H217190 8.477 6.341 10.410 2.2678 0.4760 -0.4025 20206TIP3 OH217191 10.937 8.463 7.831 -0.0213 0.4672 0.2396 20206TIP3 H117192 10.978 8.379 7.852 1.2073 0.4010 -2.1316 20206TIP3 H217193 11.010 8.525 7.827 -0.7984 1.4599 0.9724 20207TIP3 OH217194 5.507 10.351 4.184 0.0212 0.4174 -0.0785 20207TIP3 H117195 5.531 10.259 4.191 -1.3605 0.1760 3.0724 20207TIP3 H217196 5.586 10.399 4.208 0.1042 -0.0282 0.5473 20208TIP3 OH217197 6.630 5.219 12.889 0.4375 0.0009 0.6158 20208TIP3 H117198 6.652 5.137 12.934 4.0406 -0.3986 -1.5429 20208TIP3 H217199 6.567 5.193 12.822 0.6844 -0.7936 0.6786 20209TIP3 OH217200 9.868 3.384 3.958 0.7327 -0.5701 -0.1971 20209TIP3 H117201 9.919 3.312 3.995 -0.1682 -0.9145 0.4241 20209TIP3 H217202 9.784 3.344 3.934 -1.1371 0.7862 3.2751 20210TIP3 OH217203 10.343 8.503 8.348 0.2556 0.0134 -0.2298 20210TIP3 H117204 10.275 8.566 8.373 0.9700 0.8494 -0.3311 20210TIP3 H217205 10.296 8.421 8.333 -0.3840 -0.2508 2.6659 20211TIP3 OH217206 5.768 4.655 12.741 0.0043 -0.6029 -0.4381 20211TIP3 H117207 5.764 4.584 12.806 -1.0019 0.3117 0.5670 20211TIP3 H217208 5.848 4.703 12.762 -0.2013 -0.4456 0.0071 20212TIP3 OH217209 8.947 1.825 9.376 0.4389 -0.3358 0.5154 20212TIP3 H117210 8.871 1.870 9.412 -1.0981 -2.9589 0.8461 20212TIP3 H217211 8.934 1.826 9.282 -0.1101 -0.8815 0.5787 20213TIP3 OH217212 6.026 8.865 12.835 -0.2941 0.2774 -0.4688 20213TIP3 H117213 5.991 8.779 12.859 -0.0817 0.2262 -0.3488 20213TIP3 H217214 6.087 8.847 12.764 -0.0758 0.3045 -0.2872 20214TIP3 OH217215 6.409 7.171 11.107 0.5616 -0.1012 0.8588 20214TIP3 H117216 6.492 7.124 11.098 0.5707 0.0383 0.1955 20214TIP3 H217217 6.432 7.251 11.154 1.0119 0.4833 -0.3264 20215TIP3 OH217218 8.460 8.368 4.060 0.2950 0.3717 -0.1021 20215TIP3 H117219 8.483 8.297 4.120 -1.2100 0.8982 1.2016 20215TIP3 H217220 8.518 8.358 3.985 -0.6012 -2.9381 -0.5001 20216TIP3 OH217221 10.841 3.922 2.869 -0.0326 0.4861 -0.0869 20216TIP3 H117222 10.916 3.893 2.816 -0.1770 1.2311 -0.7265 20216TIP3 H217223 10.855 3.882 2.954 -0.1393 -1.3250 -0.8677 20217TIP3 OH217224 9.727 9.966 1.889 -0.0447 0.6287 -0.2395 20217TIP3 H117225 9.696 9.969 1.798 1.4927 1.9106 -0.7711 20217TIP3 H217226 9.729 9.873 1.911 -0.5308 0.3022 -1.4737 20218TIP3 OH217227 6.942 6.199 0.816 0.2453 -0.2600 -0.6844 20218TIP3 H117228 6.998 6.133 0.775 1.1046 -1.9025 2.7447 20218TIP3 H217229 6.856 6.187 0.776 0.4438 -3.3826 -0.3930 20219TIP3 OH217230 10.354 1.967 2.308 -0.1391 -0.1264 0.3156 20219TIP3 H117231 10.379 1.941 2.397 1.0610 0.2788 0.1124 20219TIP3 H217232 10.436 1.994 2.267 -0.7134 -0.1026 -0.8541 20220TIP3 OH217233 9.862 1.953 2.133 -0.5313 0.4058 0.3151 20220TIP3 H117234 9.832 2.033 2.088 1.3220 1.2457 0.4450 20220TIP3 H217235 9.924 1.985 2.199 0.5309 -1.1652 0.1312 20221TIP3 OH217236 4.190 6.095 11.288 -0.2622 0.2135 -0.1806 20221TIP3 H117237 4.113 6.062 11.335 -0.9427 2.7804 0.6754 20221TIP3 H217238 4.187 6.190 11.300 3.9556 0.4114 1.4000 20222TIP3 OH217239 2.074 5.310 12.107 0.1681 0.3179 0.1256 20222TIP3 H117240 1.991 5.343 12.073 0.4539 0.5575 -0.3473 20222TIP3 H217241 2.072 5.331 12.201 0.0395 1.0484 -0.0344 20223TIP3 OH217242 3.182 7.590 11.056 -0.5702 -0.3010 -0.5119 20223TIP3 H117243 3.181 7.496 11.039 -1.5186 -0.2696 -0.6646 20223TIP3 H217244 3.107 7.605 11.113 0.1293 0.2312 0.2970 20224TIP3 OH217245 7.271 8.586 11.091 -0.3975 -0.1103 -0.2915 20224TIP3 H117246 7.349 8.532 11.107 -0.3535 -0.3485 -1.2314 20224TIP3 H217247 7.216 8.532 11.035 -1.4681 -0.1304 0.7394 20225TIP3 OH217248 9.844 6.139 0.351 -0.8993 -0.2738 0.3210 20225TIP3 H117249 9.807 6.222 0.320 1.6116 1.4986 1.7497 20225TIP3 H217250 9.837 6.143 0.446 1.2300 -0.6704 0.5322 20226TIP3 OH217251 11.409 3.597 2.007 0.2761 -0.1057 -0.3684 20226TIP3 H117252 11.495 3.607 2.048 -0.1483 -1.3255 0.8987 20226TIP3 H217253 11.369 3.684 2.016 0.5175 -0.1167 1.0833 20227TIP3 OH217254 4.549 8.720 12.634 -0.2359 0.0977 -0.2361 20227TIP3 H117255 4.480 8.735 12.568 -0.5413 2.8662 0.5951 20227TIP3 H217256 4.502 8.716 12.717 0.3471 -1.4640 0.0581 20228TIP3 OH217257 5.930 4.728 11.075 -0.1147 -0.9066 0.3605 20228TIP3 H117258 5.907 4.816 11.046 -0.4186 -1.3114 -0.6810 20228TIP3 H217259 5.850 4.693 11.114 0.1049 -0.6058 1.1026 20229TIP3 OH217260 5.008 6.540 9.201 0.1040 -0.1767 -0.1905 20229TIP3 H117261 5.099 6.569 9.203 0.7559 -2.0689 0.6350 20229TIP3 H217262 4.988 6.530 9.108 0.3323 1.3509 -0.4259 20230TIP3 OH217263 11.230 8.117 7.467 -0.2021 -0.4376 -0.4469 20230TIP3 H117264 11.315 8.127 7.511 0.1722 0.8853 -1.3990 20230TIP3 H217265 11.182 8.055 7.522 0.4403 0.7180 1.5077 20231TIP3 OH217266 10.580 7.569 0.874 -0.0463 -0.0403 0.4981 20231TIP3 H117267 10.522 7.493 0.864 -0.0800 -0.1632 1.5298 20231TIP3 H217268 10.530 7.630 0.929 0.1318 0.5836 -0.0129 20232TIP3 OH217269 7.926 3.651 10.566 0.1709 0.7244 -0.7323 20232TIP3 H117270 7.838 3.631 10.534 0.4494 0.0342 -1.0888 20232TIP3 H217271 7.956 3.570 10.607 1.1504 0.5195 -1.7908 20233TIP3 OH217272 4.545 4.776 2.748 0.3967 -0.4562 -0.1776 20233TIP3 H117273 4.627 4.781 2.700 0.8993 3.1045 0.7913 20233TIP3 H217274 4.477 4.786 2.681 1.0613 3.4028 -0.4683 20234TIP3 OH217275 9.413 5.471 9.466 0.2985 0.4887 -0.1479 20234TIP3 H117276 9.416 5.437 9.555 -0.9279 -1.8722 -0.9132 20234TIP3 H217277 9.499 5.449 9.429 1.1581 2.2996 0.6646 20235TIP3 OH217278 5.830 5.918 0.247 -0.1136 -0.0721 0.0118 20235TIP3 H117279 5.873 5.984 0.192 0.2465 1.5477 2.0983 20235TIP3 H217280 5.737 5.937 0.239 -0.0242 0.5778 0.4293 20236TIP3 OH217281 10.807 5.343 12.399 0.4801 0.2897 0.3874 20236TIP3 H117282 10.729 5.387 12.364 0.7929 0.4255 -0.1472 20236TIP3 H217283 10.836 5.399 12.471 -0.5702 -0.3536 1.3421 20237TIP3 OH217284 2.025 11.176 4.781 -0.1230 0.6333 0.6016 20237TIP3 H117285 2.034 11.081 4.791 0.9268 0.7330 0.7013 20237TIP3 H217286 1.939 11.187 4.742 0.5049 -0.4986 -1.2301 20238TIP3 OH217287 6.655 7.228 1.570 -0.6211 0.3948 -0.6700 20238TIP3 H117288 6.688 7.187 1.650 -0.1998 0.3416 -0.8679 20238TIP3 H217289 6.567 7.193 1.559 -0.8721 0.7808 0.0441 20239TIP3 OH217290 3.104 2.820 1.684 -0.0610 0.0460 -0.0435 20239TIP3 H117291 3.071 2.881 1.618 0.9572 -0.7132 -1.3008 20239TIP3 H217292 3.198 2.840 1.689 -0.5660 2.4804 3.7647 20240TIP3 OH217293 5.058 3.750 4.527 0.2830 -0.0913 -0.0131 20240TIP3 H117294 5.082 3.744 4.619 1.8454 -0.0300 -0.3863 20240TIP3 H217295 5.141 3.769 4.482 -0.4367 -0.2019 -1.4364 20241TIP3 OH217296 10.177 7.634 4.098 -0.3997 0.2084 0.6515 20241TIP3 H117297 10.164 7.566 4.165 -0.7910 -2.0757 -1.5942 20241TIP3 H217298 10.098 7.630 4.045 0.4917 0.9497 -0.7875 20242TIP3 OH217299 9.394 6.323 1.620 -0.3055 -0.4257 -0.0190 20242TIP3 H117300 9.368 6.243 1.665 -1.6526 -0.3200 -0.5564 20242TIP3 H217301 9.431 6.379 1.688 -2.1311 -0.3318 0.9495 20243TIP3 OH217302 0.586 7.604 0.487 0.5632 0.0642 0.0485 20243TIP3 H117303 0.678 7.595 0.513 1.0915 0.4778 -1.5900 20243TIP3 H217304 0.589 7.637 0.397 -1.1967 0.2191 0.0119 20244TIP3 OH217305 3.725 8.190 9.938 0.1219 0.1303 0.0852 20244TIP3 H117306 3.810 8.158 9.908 0.4516 0.7426 0.3400 20244TIP3 H217307 3.726 8.284 9.918 0.3589 0.5738 1.9339 20245TIP3 OH217308 5.773 10.508 12.882 -0.3382 0.0251 0.5695 20245TIP3 H117309 5.817 10.576 12.933 -1.6403 1.6753 -0.4005 20245TIP3 H217310 5.793 10.530 12.791 1.5111 -2.5630 0.2680 20246TIP3 OH217311 2.291 1.509 11.165 0.3164 0.5336 0.0134 20246TIP3 H117312 2.246 1.475 11.243 -0.3676 0.3745 -0.4474 20246TIP3 H217313 2.373 1.545 11.199 0.2156 0.0909 0.7563 20247TIP3 OH217314 4.247 8.882 0.352 0.4416 -0.1283 -0.1433 20247TIP3 H117315 4.301 8.879 0.273 0.3577 -1.7896 -0.1800 20247TIP3 H217316 4.179 8.946 0.332 1.0660 0.2948 -0.9802 20248TIP3 OH217317 5.354 4.385 0.321 0.0067 -0.1651 0.6684 20248TIP3 H117318 5.425 4.330 0.354 0.7343 -0.3630 -1.1686 20248TIP3 H217319 5.391 4.430 0.245 -1.3786 0.8889 0.5831 20249TIP3 OH217320 4.141 10.642 0.610 -0.8553 0.2539 0.8055 20249TIP3 H117321 4.217 10.584 0.614 -1.7914 -0.9922 1.0982 20249TIP3 H217322 4.101 10.635 0.697 0.7017 3.7897 1.9792 20250TIP3 OH217323 7.884 11.096 3.950 -0.0064 0.5162 -0.4427 20250TIP3 H117324 7.855 11.179 3.988 -2.1971 -0.5174 0.2953 20250TIP3 H217325 7.822 11.079 3.879 2.0699 0.8010 -2.4431 20251TIP3 OH217326 6.608 0.540 11.900 -0.0404 0.4782 0.3545 20251TIP3 H117327 6.573 0.627 11.880 -1.0365 0.5387 2.1416 20251TIP3 H217328 6.701 0.556 11.918 0.2997 0.7896 -1.5061 20252TIP3 OH217329 9.288 8.688 11.873 0.2139 0.2992 0.0945 20252TIP3 H117330 9.235 8.737 11.810 0.1390 1.0019 0.6927 20252TIP3 H217331 9.376 8.689 11.836 -0.2832 -1.4541 -1.2478 20253TIP3 OH217332 8.435 9.425 12.907 0.1838 -0.1215 -0.4020 20253TIP3 H117333 8.344 9.396 12.913 0.1413 0.3659 2.0660 20253TIP3 H217334 8.474 9.367 12.841 -1.6081 -1.0813 -0.6865 20254TIP3 OH217335 5.875 6.348 10.716 0.3057 0.1918 0.3904 20254TIP3 H117336 5.910 6.266 10.751 -0.1307 0.2214 0.9052 20254TIP3 H217337 5.784 6.350 10.744 -0.1752 0.0451 -1.0668 20255TIP3 OH217338 6.083 0.423 4.461 0.4381 -0.3175 0.6788 20255TIP3 H117339 6.021 0.397 4.393 1.8349 0.1433 -0.8335 20255TIP3 H217340 6.028 0.453 4.533 -1.1166 0.6405 -0.8209 20256TIP3 OH217341 9.463 8.617 1.638 0.2758 -0.2988 -0.1980 20256TIP3 H117342 9.434 8.690 1.693 -0.7081 -0.6286 -0.2667 20256TIP3 H217343 9.444 8.539 1.689 1.2611 -0.5216 -0.1575 20257TIP3 OH217344 3.781 7.583 2.680 -0.0505 -0.6873 -0.0032 20257TIP3 H117345 3.698 7.538 2.699 -0.5396 -0.2159 -0.9157 20257TIP3 H217346 3.759 7.676 2.685 0.2873 -0.5601 -0.7907 20258TIP3 OH217347 10.846 0.992 10.853 0.3901 -0.0422 0.0892 20258TIP3 H117348 10.795 0.931 10.907 0.5616 -1.1013 -0.8884 20258TIP3 H217349 10.782 1.033 10.796 0.4234 -0.1818 -0.0489 20259TIP3 OH217350 6.292 0.489 8.875 0.5122 -0.0578 0.5290 20259TIP3 H117351 6.222 0.426 8.891 1.5964 -1.2891 0.6117 20259TIP3 H217352 6.267 0.532 8.793 0.2954 -1.4260 -0.1481 20260TIP3 OH217353 3.852 10.234 2.069 -0.0196 -0.5217 -0.2030 20260TIP3 H117354 3.933 10.286 2.070 -0.5047 0.2530 -0.6742 20260TIP3 H217355 3.837 10.213 2.161 1.2641 -1.5488 -0.1948 20261TIP3 OH217356 5.435 0.328 1.825 0.1408 0.0873 -0.2306 20261TIP3 H117357 5.361 0.289 1.871 0.1429 -1.7057 -1.6555 20261TIP3 H217358 5.396 0.377 1.753 0.2437 1.2478 0.4751 20262TIP3 OH217359 1.822 4.859 4.546 0.2561 0.3554 -0.2992 20262TIP3 H117360 1.806 4.944 4.588 -1.9370 0.5402 -1.3829 20262TIP3 H217361 1.818 4.796 4.618 0.7150 1.0412 0.3441 20263TIP3 OH217362 3.974 5.665 10.300 0.4210 -0.0541 -0.4259 20263TIP3 H117363 3.896 5.713 10.271 -0.0966 -1.0678 -0.7396 20263TIP3 H217364 3.953 5.637 10.389 1.3207 1.5442 0.3498 20264TIP3 OH217365 1.932 1.987 11.415 0.0295 -0.0596 0.0779 20264TIP3 H117366 1.946 1.917 11.479 -0.5560 -1.5086 -1.2986 20264TIP3 H217367 1.993 1.968 11.344 1.3880 2.1029 0.5869 20265TIP3 OH217368 0.271 9.383 0.411 -0.2258 0.0351 -0.6030 20265TIP3 H117369 0.324 9.304 0.396 -0.4128 -0.3746 0.7651 20265TIP3 H217370 0.320 9.433 0.476 -1.1368 0.0141 0.1151 20266TIP3 OH217371 10.431 6.870 9.003 -0.0529 -0.3983 -0.2842 20266TIP3 H117372 10.413 6.809 8.931 -1.0604 1.1862 -1.4466 20266TIP3 H217373 10.475 6.944 8.960 -0.0762 0.2910 0.8540 20267TIP3 OH217374 1.809 0.636 4.429 -0.4963 0.4135 0.4088 20267TIP3 H117375 1.858 0.621 4.349 -0.5170 -0.8167 0.6009 20267TIP3 H217376 1.739 0.570 4.427 -1.5510 1.4945 0.6055 20268TIP3 OH217377 9.143 3.346 3.277 -0.0669 -0.0557 0.1747 20268TIP3 H117378 9.182 3.433 3.282 -0.9045 0.3686 -0.4854 20268TIP3 H217379 9.077 3.352 3.208 -0.1212 -1.2244 0.0929 20269TIP3 OH217380 2.520 9.056 1.291 -0.3923 -0.2928 -0.2639 20269TIP3 H117381 2.518 9.029 1.382 0.9796 -1.8724 -0.6441 20269TIP3 H217382 2.429 9.047 1.261 -0.3858 -2.6095 0.2169 20270TIP3 OH217383 2.457 8.427 1.269 0.0159 -0.7592 0.5838 20270TIP3 H117384 2.510 8.401 1.194 -1.3065 -1.2538 -0.2146 20270TIP3 H217385 2.517 8.425 1.343 1.7970 1.3988 -0.6873 20271TIP3 OH217386 0.964 8.389 8.251 -0.2544 -0.4109 0.0018 20271TIP3 H117387 0.997 8.301 8.232 2.4079 0.6476 -0.7820 20271TIP3 H217388 0.903 8.407 8.180 -2.6431 -2.3947 1.3933 20272TIP3 OH217389 4.004 8.581 9.414 0.2710 -0.5619 -0.0587 20272TIP3 H117390 3.975 8.491 9.401 -1.0225 -0.1089 -0.4876 20272TIP3 H217391 4.020 8.589 9.508 -0.1259 -1.0905 0.0523 20273TIP3 OH217392 6.754 0.704 0.314 0.4109 -0.4748 0.4052 20273TIP3 H117393 6.848 0.692 0.300 0.3473 -0.4405 -0.0536 20273TIP3 H217394 6.729 0.629 0.368 0.4014 -1.3494 -0.7819 20274TIP3 OH217395 0.853 9.738 1.640 0.0362 -0.3394 0.0261 20274TIP3 H117396 0.912 9.796 1.687 2.4619 -0.2752 -2.7940 20274TIP3 H217397 0.886 9.738 1.550 -2.1186 -3.2026 -0.9175 20275TIP3 OH217398 3.979 3.388 11.927 0.2932 -0.0332 0.4692 20275TIP3 H117399 3.905 3.426 11.879 0.4387 -0.4575 -0.1114 20275TIP3 H217400 3.977 3.295 11.903 1.8862 0.1948 -0.7428 20276TIP3 OH217401 3.538 6.204 11.552 0.4083 0.4076 -0.1838 20276TIP3 H117402 3.496 6.233 11.632 -0.0276 0.1251 -0.3091 20276TIP3 H217403 3.471 6.154 11.506 0.8372 0.0650 -0.4450 20277TIP3 OH217404 0.506 2.391 2.502 -0.3385 -0.3201 0.5429 20277TIP3 H117405 0.550 2.474 2.522 0.3212 -0.1910 -1.2493 20277TIP3 H217406 0.577 2.329 2.486 -0.5002 0.4754 -4.8747 20278TIP3 OH217407 2.782 2.768 9.742 0.3114 0.1030 0.6129 20278TIP3 H117408 2.718 2.839 9.736 -0.8056 -0.7236 2.0149 20278TIP3 H217409 2.753 2.704 9.676 0.1239 0.0744 0.7200 20279TIP3 OH217410 5.561 2.219 10.337 0.0814 0.6148 -0.0973 20279TIP3 H117411 5.546 2.197 10.429 -2.1267 0.9548 -0.3285 20279TIP3 H217412 5.572 2.314 10.337 -1.0738 0.7530 -0.3054 20280TIP3 OH217413 5.192 3.999 4.079 0.4454 -0.4975 -0.3349 20280TIP3 H117414 5.102 3.973 4.061 -1.1964 3.2156 1.4629 20280TIP3 H217415 5.195 4.013 4.174 2.2609 1.3695 -0.5874 20281TIP3 OH217416 3.507 6.582 1.072 -0.2315 0.0656 0.1680 20281TIP3 H117417 3.556 6.630 1.138 0.1958 1.1382 -0.8800 20281TIP3 H217418 3.522 6.632 0.991 -0.3667 -1.4412 -0.8224 20282TIP3 OH217419 3.108 6.414 4.621 0.5167 -0.2062 0.4114 20282TIP3 H117420 3.036 6.478 4.621 -0.0580 -0.8466 0.1446 20282TIP3 H217421 3.186 6.467 4.637 0.0806 0.6100 -0.0615 20283TIP3 OH217422 3.657 7.139 8.507 0.0069 0.5669 0.4611 20283TIP3 H117423 3.571 7.114 8.474 -0.0648 -0.7052 1.5206 20283TIP3 H217424 3.683 7.214 8.453 -1.6616 0.8386 -0.0052 20284TIP3 OH217425 3.696 6.850 10.477 -0.2539 -0.2764 0.0416 20284TIP3 H117426 3.687 6.756 10.461 -1.8670 -0.0166 -0.7885 20284TIP3 H217427 3.752 6.856 10.554 2.7038 -1.8051 -1.7914 20285TIP3 OH217428 0.362 10.073 9.682 -0.5195 0.1992 -0.1869 20285TIP3 H117429 0.302 10.106 9.748 -1.6786 -0.0677 -1.0678 20285TIP3 H217430 0.366 10.143 9.616 -1.1734 -0.4325 -0.9270 20286TIP3 OH217431 11.616 11.704 9.412 -0.1310 -0.0604 0.2062 20286TIP3 H117432 11.538 11.759 9.400 0.6237 0.8723 -0.6017 20286TIP3 H217433 11.623 11.654 9.331 0.9110 0.9411 -0.3545 20287TIP3 OH217434 10.515 0.442 1.675 -0.0530 -0.5463 0.2788 20287TIP3 H117435 10.548 0.352 1.675 -0.4668 -0.7192 -1.3752 20287TIP3 H217436 10.440 0.441 1.616 0.6893 1.1463 -0.7810 20288TIP3 OH217437 1.056 0.598 10.189 -0.2261 -0.2662 0.0574 20288TIP3 H117438 1.066 0.637 10.276 -1.6130 0.4383 -0.0692 20288TIP3 H217439 0.999 0.522 10.203 1.0369 -1.2571 0.0214 20289TIP3 OH217440 8.837 7.824 12.396 -0.1310 -0.2037 0.0307 20289TIP3 H117441 8.810 7.894 12.456 -0.9628 0.1228 -0.6907 20289TIP3 H217442 8.890 7.766 12.450 0.8923 1.1640 0.5632 20290TIP3 OH217443 3.198 5.556 0.440 -0.5789 0.1145 0.3718 20290TIP3 H117444 3.132 5.570 0.508 0.5157 0.2351 1.4450 20290TIP3 H217445 3.258 5.492 0.477 1.4872 2.0774 0.6166 20291TIP3 OH217446 7.962 4.413 9.807 0.7879 -0.6070 -0.1526 20291TIP3 H117447 7.936 4.467 9.733 0.6739 -0.6346 -0.1341 20291TIP3 H217448 8.044 4.372 9.780 0.3278 -1.2605 -0.5879 20292TIP3 OH217449 6.016 7.007 2.113 0.4177 0.4846 -0.8500 20292TIP3 H117450 5.926 6.981 2.095 0.3213 0.4600 -0.3648 20292TIP3 H217451 6.012 7.103 2.119 0.6404 0.5696 -1.9443 20293TIP3 OH217452 8.912 7.229 9.249 0.1516 0.0746 0.0859 20293TIP3 H117453 8.962 7.147 9.255 2.9657 1.5373 -1.1316 20293TIP3 H217454 8.841 7.219 9.312 0.5525 -3.1663 0.1832 20294TIP3 OH217455 1.217 2.595 12.856 0.5379 0.4225 0.2558 20294TIP3 H117456 1.218 2.640 12.772 -1.2174 0.8175 0.4114 20294TIP3 H217457 1.259 2.510 12.839 -0.8822 0.0003 -1.3248 20295TIP3 OH217458 2.957 10.195 0.176 -0.1659 -0.8878 -0.2574 20295TIP3 H117459 2.931 10.222 0.088 1.3007 -3.5735 -1.6355 20295TIP3 H217460 2.897 10.125 0.199 -0.4769 -0.2738 0.8797 20296TIP3 OH217461 4.594 4.682 1.831 -0.0791 -0.2759 0.0100 20296TIP3 H117462 4.541 4.689 1.751 0.5954 0.2414 -0.4075 20296TIP3 H217463 4.655 4.756 1.825 1.6186 -1.6267 -0.2320 20297TIP3 OH217464 6.566 3.688 4.463 -0.3384 -0.2615 0.0625 20297TIP3 H117465 6.506 3.760 4.444 1.5937 1.0410 -1.5164 20297TIP3 H217466 6.508 3.614 4.484 -2.4714 0.9275 -1.2197 20298TIP3 OH217467 3.034 11.109 12.010 0.1868 0.1743 -0.1248 20298TIP3 H117468 3.075 11.076 12.090 0.4635 0.3709 -0.1823 20298TIP3 H217469 2.962 11.048 11.992 -0.2670 0.4850 0.6143 20299TIP3 OH217470 10.799 8.175 3.003 0.3258 0.3786 -0.1473 20299TIP3 H117471 10.869 8.212 2.950 -0.8427 1.3760 -1.0325 20299TIP3 H217472 10.822 8.198 3.093 2.0276 -0.8351 -0.2203 20300TIP3 OH217473 0.090 1.246 11.401 -0.1373 -0.2366 0.3589 20300TIP3 H117474 0.124 1.301 11.331 -0.8487 -0.8799 -0.5106 20300TIP3 H217475 0.095 1.157 11.366 -1.5797 -0.4655 0.6585 20301TIP3 OH217476 8.296 4.266 11.774 0.2397 0.7303 -0.0133 20301TIP3 H117477 8.259 4.335 11.720 -0.5141 1.0857 0.9346 20301TIP3 H217478 8.328 4.201 11.711 0.1649 1.5248 -0.8931 20302TIP3 OH217479 4.740 0.946 10.593 -0.8077 0.1607 -0.0247 20302TIP3 H117480 4.797 0.895 10.651 -1.4387 -1.0716 -0.4721 20302TIP3 H217481 4.656 0.948 10.638 -0.4760 1.9354 0.6100 20303TIP3 OH217482 1.983 11.697 10.177 -0.3701 0.2481 0.4812 20303TIP3 H117483 2.000 11.692 10.271 -0.7159 0.4363 0.5593 20303TIP3 H217484 2.028 11.777 10.149 -1.1066 0.7426 0.6846 20304TIP3 OH217485 1.672 2.821 2.863 0.0366 0.3319 0.3678 20304TIP3 H117486 1.748 2.796 2.811 -0.5846 0.0568 -0.4262 20304TIP3 H217487 1.702 2.894 2.916 0.0842 2.1926 -2.0592 20305TIP3 OH217488 1.898 8.996 13.033 -0.1188 0.0662 0.3044 20305TIP3 H117489 1.938 9.009 12.947 -2.7664 -0.2699 -1.0677 20305TIP3 H217490 1.804 9.010 13.019 -0.5633 0.9241 3.3508 20306TIP3 OH217491 2.467 4.717 11.798 -0.6752 -0.3906 0.4331 20306TIP3 H117492 2.432 4.629 11.785 -1.0480 0.0218 -1.7127 20306TIP3 H217493 2.390 4.774 11.796 -0.2672 0.1508 -0.2408 20307TIP3 OH217494 7.994 10.250 1.358 0.0942 -0.3391 -0.1746 20307TIP3 H117495 7.922 10.312 1.349 -1.2954 -1.6747 1.0832 20307TIP3 H217496 8.001 10.208 1.272 -2.7291 -2.2955 0.4106 20308TIP3 OH217497 6.838 0.305 0.090 0.0913 -0.4189 0.6363 20308TIP3 H117498 6.835 0.385 0.142 0.5334 0.0077 0.0283 20308TIP3 H217499 6.799 0.329 0.006 -1.3976 -1.3287 1.0379 20309TIP3 OH217500 11.230 10.498 11.802 -0.7032 -0.4527 0.0465 20309TIP3 H117501 11.323 10.519 11.814 -1.3109 2.0380 0.9040 20309TIP3 H217502 11.212 10.433 11.870 -0.0208 0.5896 1.2726 20310TIP3 OH217503 10.176 4.214 2.653 0.1510 -0.5616 0.2849 20310TIP3 H117504 10.235 4.173 2.590 0.3255 0.8128 -0.4770 20310TIP3 H217505 10.089 4.196 2.619 0.0699 -2.4972 1.3514 20311TIP3 OH217506 0.325 3.666 11.122 0.6586 -0.4168 -0.5467 20311TIP3 H117507 0.275 3.659 11.204 1.4166 0.0694 -0.0306 20311TIP3 H217508 0.300 3.751 11.086 1.7100 0.2196 0.1448 20312TIP3 OH217509 0.716 6.625 1.371 0.4895 0.7988 -0.6242 20312TIP3 H117510 0.664 6.705 1.379 1.9282 2.1103 -3.2077 20312TIP3 H217511 0.653 6.556 1.353 -0.8638 1.0867 2.3701 20313TIP3 OH217512 6.214 11.080 4.804 0.3366 -0.8755 -0.0843 20313TIP3 H117513 6.205 11.020 4.878 -0.0925 -1.4244 -0.5691 20313TIP3 H217514 6.171 11.160 4.833 0.7001 -0.8800 0.4816 20314TIP3 OH217515 9.896 9.412 0.535 -0.2849 0.0739 -0.2691 20314TIP3 H117516 9.953 9.343 0.500 1.3791 1.1742 0.1680 20314TIP3 H217517 9.831 9.365 0.587 1.1775 -1.1799 0.5287 20315TIP3 OH217518 11.153 10.152 12.324 0.0578 -0.5557 0.2126 20315TIP3 H117519 11.076 10.104 12.352 0.9748 -1.8165 0.6486 20315TIP3 H217520 11.180 10.110 12.243 1.3782 -1.4029 1.0516 20316TIP3 OH217521 6.176 0.029 4.260 -1.0647 -0.8513 -0.0804 20316TIP3 H117522 6.119 -0.031 4.212 0.1765 -1.5463 -0.7473 20316TIP3 H217523 6.180 0.107 4.204 -0.5892 -1.1895 -0.5335 20317TIP3 OH217524 1.900 10.498 9.630 0.2860 0.3708 -0.5286 20317TIP3 H117525 1.867 10.432 9.569 -0.7068 -0.3978 0.7941 20317TIP3 H217526 1.985 10.524 9.594 0.7321 -1.6590 -1.0589 20318TIP3 OH217527 0.906 2.054 9.582 0.0003 -0.2774 -0.5691 20318TIP3 H117528 0.976 2.058 9.649 0.0657 0.2648 -0.6640 20318TIP3 H217529 0.831 2.097 9.624 0.7342 2.2313 -1.6500 20319TIP3 OH217530 11.511 8.971 3.935 -0.0694 -0.3022 -0.1418 20319TIP3 H117531 11.507 8.894 3.879 -1.9131 -1.8259 1.9238 20319TIP3 H217532 11.420 8.998 3.946 0.3187 0.5643 1.2771 20320TIP3 OH217533 8.380 2.338 3.604 -0.1557 -0.9934 0.0129 20320TIP3 H117534 8.311 2.286 3.562 0.3375 -2.1369 0.5567 20320TIP3 H217535 8.395 2.412 3.545 -1.5001 -0.9935 -0.3452 20321TIP3 OH217536 2.384 7.022 1.307 -0.3953 0.1398 -0.0394 20321TIP3 H117537 2.449 6.954 1.326 -0.7606 -0.2088 -0.0339 20321TIP3 H217538 2.436 7.098 1.278 -0.0755 -0.9397 -2.5784 20322TIP3 OH217539 7.374 7.663 11.106 0.7343 0.2583 -0.4793 20322TIP3 H117540 7.390 7.715 11.185 -1.9390 -0.1350 0.4127 20322TIP3 H217541 7.328 7.722 11.047 2.9355 0.6289 -1.9357 20323TIP3 OH217542 3.582 5.228 3.606 0.2832 0.3427 -0.3376 20323TIP3 H117543 3.625 5.311 3.624 1.6683 -0.2549 -0.7934 20323TIP3 H217544 3.516 5.248 3.540 -1.0612 1.5037 1.2492 20324TIP3 OH217545 0.226 4.834 1.502 -0.5172 -0.0233 0.3952 20324TIP3 H117546 0.155 4.897 1.506 -0.2664 0.2653 0.3048 20324TIP3 H217547 0.273 4.845 1.584 -0.1700 0.2634 0.1578 20325TIP3 OH217548 11.130 0.153 1.584 0.0958 -0.5059 -0.2723 20325TIP3 H117549 11.108 0.095 1.657 1.6915 -0.8707 -0.0543 20325TIP3 H217550 11.047 0.194 1.560 -0.1609 1.2330 3.0987 20326TIP3 OH217551 10.732 7.424 10.335 -0.0056 -0.2001 -0.1408 20326TIP3 H117552 10.705 7.338 10.302 -1.1583 0.7084 -1.6630 20326TIP3 H217553 10.774 7.467 10.260 -0.2482 0.9096 0.3397 20327TIP3 OH217554 1.213 2.779 1.979 0.7010 0.0533 0.0957 20327TIP3 H117555 1.206 2.798 1.885 1.6037 -2.7746 -0.6549 20327TIP3 H217556 1.123 2.780 2.011 0.2530 -0.1137 -1.0947 20328TIP3 OH217557 4.773 1.595 2.561 0.1303 0.1033 0.4572 20328TIP3 H117558 4.782 1.668 2.501 2.1846 1.0151 1.7613 20328TIP3 H217559 4.747 1.636 2.644 1.4669 -0.5778 1.2453 20329TIP3 OH217560 5.849 7.290 8.617 0.3364 -0.1329 -0.2270 20329TIP3 H117561 5.869 7.381 8.595 -1.6263 0.1105 -1.2631 20329TIP3 H217562 5.888 7.277 8.703 1.6571 1.3200 -0.5673 20330TIP3 OH217563 6.413 7.096 10.518 -0.0953 -0.7209 0.3762 20330TIP3 H117564 6.426 7.141 10.602 -1.9386 0.7297 -0.0452 20330TIP3 H217565 6.326 7.055 10.527 1.3916 -4.1979 0.6637 20331TIP3 OH217566 9.489 1.783 9.295 0.0577 -0.0879 0.1151 20331TIP3 H117567 9.513 1.858 9.349 1.2768 0.6272 -1.3476 20331TIP3 H217568 9.520 1.707 9.345 -1.4164 0.3115 1.7248 20332TIP3 OH217569 11.057 7.770 0.351 -0.5846 0.3322 -0.2307 20332TIP3 H117570 11.081 7.849 0.400 0.1912 -0.1205 0.1385 20332TIP3 H217571 10.962 7.773 0.344 -0.5833 1.1184 0.0855 20333TIP3 OH217572 6.194 4.636 1.235 0.3972 0.2931 -0.0126 20333TIP3 H117573 6.281 4.645 1.274 0.8774 -0.0888 -0.9651 20333TIP3 H217574 6.144 4.587 1.300 1.0009 0.2020 0.3928 20334TIP3 OH217575 11.360 10.665 2.118 -0.1887 0.1162 -0.1080 20334TIP3 H117576 11.407 10.720 2.055 -1.8643 0.6134 -0.9698 20334TIP3 H217577 11.425 10.645 2.185 2.2441 -1.9227 -2.8099 20335TIP3 OH217578 11.086 1.285 12.843 -0.1163 0.0872 0.7717 20335TIP3 H117579 11.060 1.193 12.836 -2.5725 0.6553 1.2534 20335TIP3 H217580 11.073 1.307 12.936 -1.2671 1.3262 0.3537 20336TIP3 OH217581 6.353 10.929 2.688 0.3233 -0.2553 -0.2944 20336TIP3 H117582 6.409 10.982 2.745 -0.1316 -0.1936 0.1016 20336TIP3 H217583 6.325 10.856 2.743 -1.8788 0.9313 0.2951 20337TIP3 OH217584 4.897 7.234 1.331 -0.4189 -0.0333 0.2604 20337TIP3 H117585 4.891 7.139 1.323 -0.0134 0.0464 -1.5718 20337TIP3 H217586 4.853 7.255 1.413 0.0586 -1.8530 1.0187 20338TIP3 OH217587 6.532 8.411 4.410 0.3562 0.2634 -0.2761 20338TIP3 H117588 6.581 8.418 4.328 -0.5321 -1.2299 -0.9847 20338TIP3 H217589 6.575 8.340 4.458 -0.0941 0.0527 -0.1765 20339TIP3 OH217590 5.938 1.959 5.586 0.0443 0.0295 0.4120 20339TIP3 H117591 5.964 2.047 5.611 -1.4797 1.2197 -1.9115 20339TIP3 H217592 5.863 1.971 5.528 -0.0307 -2.7838 -0.2195 20340TIP3 OH217593 10.967 7.281 8.867 -0.0923 0.7136 0.2698 20340TIP3 H117594 10.985 7.277 8.960 0.0494 1.1388 0.2657 20340TIP3 H217595 11.039 7.232 8.826 1.7554 3.2785 0.1854 20341TIP3 OH217596 3.899 2.687 4.299 0.1881 0.5490 -0.8705 20341TIP3 H117597 3.813 2.647 4.308 -0.0701 0.6310 -2.6430 20341TIP3 H217598 3.916 2.728 4.384 -0.8661 -0.7131 -0.0293 20342TIP3 OH217599 11.490 9.803 4.167 0.0249 0.1666 0.4123 20342TIP3 H117600 11.507 9.852 4.247 0.7475 0.2429 0.2212 20342TIP3 H217601 11.477 9.713 4.197 0.1540 0.2171 0.6242 20343TIP3 OH217602 9.718 11.141 11.250 0.2502 -0.4714 -0.4414 20343TIP3 H117603 9.669 11.062 11.272 0.7007 -0.5198 0.4520 20343TIP3 H217604 9.793 11.110 11.199 1.1891 -0.8195 1.0763 20344TIP3 OH217605 7.557 2.446 10.504 -0.0926 -0.1760 0.2805 20344TIP3 H117606 7.631 2.403 10.546 -0.1633 1.1244 1.8399 20344TIP3 H217607 7.549 2.403 10.419 1.5092 -1.3429 0.6775 20345TIP3 OH217608 6.297 10.783 12.299 0.0612 -0.3991 -0.1261 20345TIP3 H117609 6.212 10.744 12.280 -0.8720 -0.1697 3.0126 20345TIP3 H217610 6.277 10.873 12.327 1.1304 -0.6920 1.7661 20346TIP3 OH217611 5.689 3.082 1.008 -0.5486 -0.2905 0.6635 20346TIP3 H117612 5.607 3.127 1.029 -0.3150 0.1759 0.5888 20346TIP3 H217613 5.756 3.133 1.053 -0.2603 -0.4614 0.4295 20347TIP3 OH217614 0.706 5.648 9.398 -0.6947 -0.0737 0.0044 20347TIP3 H117615 0.644 5.586 9.438 0.9830 -1.7119 0.2086 20347TIP3 H217616 0.713 5.618 9.307 -0.0294 -0.0634 0.0509 20348TIP3 OH217617 0.761 3.640 0.091 -0.5068 -1.1359 0.7173 20348TIP3 H117618 0.715 3.570 0.137 -1.5944 -0.1015 1.2657 20348TIP3 H217619 0.730 3.720 0.133 0.1520 -0.2816 -0.3809 20349TIP3 OH217620 9.143 6.250 1.988 0.3136 0.4426 -0.2618 20349TIP3 H117621 9.155 6.340 1.957 -0.0727 0.3931 -0.5583 20349TIP3 H217622 9.218 6.235 2.046 0.0260 1.1729 0.3138 20350TIP3 OH217623 3.384 8.714 8.874 0.4942 0.5003 -0.8046 20350TIP3 H117624 3.476 8.686 8.868 0.4768 0.5237 -1.2170 20350TIP3 H217625 3.356 8.725 8.783 0.6564 2.3781 -0.6799 20351TIP3 OH217626 8.094 7.511 12.225 -0.0855 0.1566 -0.2594 20351TIP3 H117627 8.081 7.588 12.281 0.4795 0.7702 -0.9515 20351TIP3 H217628 8.155 7.456 12.275 1.7792 1.4868 -0.9592 20352TIP3 OH217629 7.979 11.755 11.911 -0.1211 0.1508 0.2211 20352TIP3 H117630 7.930 11.826 11.952 -2.3069 0.3200 -2.4120 20352TIP3 H217631 8.001 11.789 11.824 -1.3284 -2.3527 -1.1802 20353TIP3 OH217632 6.202 6.833 9.058 0.2937 0.1861 0.8533 20353TIP3 H117633 6.190 6.925 9.036 1.7803 0.2270 0.0810 20353TIP3 H217634 6.214 6.789 8.974 0.7226 -0.5300 1.2780 20354TIP3 OH217635 11.139 1.520 2.294 0.1351 0.0148 -0.3208 20354TIP3 H117636 11.146 1.447 2.355 -1.9876 -0.1603 -0.2261 20354TIP3 H217637 11.142 1.478 2.207 -2.5024 -0.4416 -0.2763 20355TIP3 OH217638 4.790 10.180 13.021 0.2155 -0.3630 0.6836 20355TIP3 H117639 4.800 10.085 13.009 0.2660 -0.4998 1.7171 20355TIP3 H217640 4.698 10.197 13.001 -0.1737 -0.8833 1.9298 20356TIP3 OH217641 1.925 10.749 12.561 -0.3439 -0.2369 0.3739 20356TIP3 H117642 1.978 10.829 12.556 1.6946 -1.4959 0.6877 20356TIP3 H217643 1.948 10.700 12.482 -0.9346 -0.8866 0.5977 20357TIP3 OH217644 8.040 11.288 2.035 -0.2495 0.1383 0.0605 20357TIP3 H117645 7.990 11.312 2.113 -0.0845 -0.7674 0.4500 20357TIP3 H217646 8.106 11.357 2.027 -1.9223 1.7261 -0.8369 20358TIP3 OH217647 3.618 4.329 1.846 0.6243 0.0256 -0.2278 20358TIP3 H117648 3.566 4.403 1.815 0.0185 -1.1537 -2.2727 20358TIP3 H217649 3.553 4.261 1.865 1.0336 0.4057 3.0918 20359TIP3 OH217650 0.956 6.671 1.228 -0.4601 0.0095 0.1433 20359TIP3 H117651 0.894 6.696 1.160 -0.5521 -0.3808 0.0816 20359TIP3 H217652 0.908 6.610 1.283 0.1943 -1.1660 -0.5372 20360TIP3 OH217653 8.928 0.990 4.556 0.0921 0.1562 -0.2525 20360TIP3 H117654 9.002 1.049 4.576 -0.1764 -0.1316 1.8064 20360TIP3 H217655 8.851 1.045 4.565 -0.0497 0.0646 -0.8352 20361TIP3 OH217656 1.785 9.766 3.016 -0.8485 0.5534 0.2752 20361TIP3 H117657 1.816 9.688 3.064 -1.6879 0.4407 0.6444 20361TIP3 H217658 1.794 9.838 3.079 -0.5446 0.6742 0.0974 20362TIP3 OH217659 2.386 0.397 9.495 -0.4844 -0.3884 -0.0365 20362TIP3 H117660 2.424 0.470 9.446 -0.9909 0.3432 0.6371 20362TIP3 H217661 2.462 0.355 9.536 -0.3986 1.5312 1.9331 20363TIP3 OH217662 8.075 9.009 13.042 -0.2212 -0.1060 0.9895 20363TIP3 H117663 8.113 8.925 13.016 -1.4756 -0.8128 1.3403 20363TIP3 H217664 8.072 9.060 12.962 -0.2481 -0.7274 0.5891 20364TIP3 OH217665 4.270 10.598 4.214 -0.1223 -0.8832 0.3302 20364TIP3 H117666 4.262 10.692 4.228 -1.0952 -1.3100 3.3622 20364TIP3 H217667 4.364 10.581 4.219 0.5792 0.2687 -4.2442 20365TIP3 OH217668 6.512 6.815 12.994 -0.3380 -0.1581 0.3095 20365TIP3 H117669 6.534 6.876 12.924 -2.4304 0.6124 0.2534 20365TIP3 H217670 6.448 6.756 12.955 0.8907 -1.8030 0.6621 20366TIP3 OH217671 8.296 10.938 11.824 -0.3307 1.0585 0.1399 20366TIP3 H117672 8.253 10.940 11.738 2.0153 1.9326 -1.1428 20366TIP3 H217673 8.351 10.860 11.821 -1.6552 0.0207 1.6804 20367TIP3 OH217674 5.650 0.097 3.200 -0.1564 0.1564 0.5778 20367TIP3 H117675 5.689 0.020 3.159 0.5456 -0.2124 1.8617 20367TIP3 H217676 5.717 0.165 3.191 1.4432 -0.7687 3.7451 20368TIP3 OH217677 4.435 7.648 8.884 0.3624 -0.1456 -0.3655 20368TIP3 H117678 4.450 7.715 8.818 2.5521 -1.1513 -0.9623 20368TIP3 H217679 4.423 7.567 8.834 -0.8313 -0.4726 0.3964 20369TIP3 OH217680 1.813 4.910 11.392 -0.0092 0.3108 0.4724 20369TIP3 H117681 1.849 4.879 11.309 0.3453 1.0366 0.3397 20369TIP3 H217682 1.828 4.838 11.453 0.7315 0.1905 0.1650 20370TIP3 OH217683 0.439 4.712 10.422 -0.2531 -0.5172 0.5105 20370TIP3 H117684 0.514 4.672 10.378 0.8134 2.5514 -0.7885 20370TIP3 H217685 0.403 4.773 10.357 -0.8582 1.6208 2.6810 20371TIP3 OH217686 7.648 9.437 12.120 0.4823 -0.2857 -0.5948 20371TIP3 H117687 7.669 9.527 12.094 -1.7154 0.4449 -0.0187 20371TIP3 H217688 7.642 9.389 12.038 1.0445 0.2213 -0.9425 20372TIP3 OH217689 6.634 9.840 2.731 -0.6999 0.5334 -0.0615 20372TIP3 H117690 6.610 9.924 2.692 -0.6367 0.4921 -0.1880 20372TIP3 H217691 6.619 9.776 2.662 -0.4386 0.4805 -0.0715 20373TIP3 OH217692 2.622 0.766 10.137 -0.5518 -0.2188 0.3321 20373TIP3 H117693 2.699 0.808 10.099 -1.1560 1.1534 0.5792 20373TIP3 H217694 2.558 0.764 10.065 -0.2557 -1.5205 0.0740 20374TIP3 OH217695 11.801 10.295 1.878 0.6234 0.6282 0.1005 20374TIP3 H117696 11.715 10.313 1.839 1.6945 -1.4710 -3.8042 20374TIP3 H217697 11.854 10.372 1.857 0.1535 1.2543 1.1377 20375TIP3 OH217698 0.052 9.152 10.200 -0.0198 0.0346 0.0905 20375TIP3 H117699 0.126 9.192 10.155 0.7257 -1.6954 -0.2773 20375TIP3 H217700 0.089 9.113 10.278 -0.8823 0.7691 0.8908 20376TIP3 OH217701 10.348 5.834 12.336 0.0878 0.0250 0.0131 20376TIP3 H117702 10.284 5.873 12.275 1.2481 0.0978 -1.2117 20376TIP3 H217703 10.314 5.747 12.353 -1.5756 0.8618 1.2984 20377TIP3 OH217704 3.453 7.713 10.217 0.2027 -0.1904 0.0382 20377TIP3 H117705 3.468 7.687 10.308 0.7201 -0.5600 -0.1456 20377TIP3 H217706 3.457 7.631 10.168 1.0283 0.1289 -0.4535 20378TIP3 OH217707 3.273 11.373 0.259 -0.4370 -0.6041 -0.4481 20378TIP3 H117708 3.246 11.295 0.210 -1.2980 -1.8343 1.8479 20378TIP3 H217709 3.342 11.342 0.318 -1.7520 -0.0435 1.4940 20379TIP3 OH217710 7.908 10.902 1.764 -0.0107 -0.2065 -0.1534 20379TIP3 H117711 7.984 10.875 1.816 -0.4769 -0.4986 0.3880 20379TIP3 H217712 7.941 10.975 1.710 1.0082 -1.1899 -0.9250 20380TIP3 OH217713 8.146 4.408 8.783 0.7354 0.4437 -0.7246 20380TIP3 H117714 8.190 4.441 8.704 4.0724 -0.2426 0.6911 20380TIP3 H217715 8.171 4.316 8.787 0.3159 0.3796 0.9384 20381TIP3 OH217716 1.483 5.852 8.196 -0.1125 -0.0875 0.1535 20381TIP3 H117717 1.450 5.920 8.138 -0.7503 -0.5829 -0.0664 20381TIP3 H217718 1.491 5.774 8.141 2.8634 0.3458 -0.2058 20382TIP3 OH217719 11.656 1.265 1.750 0.3054 0.1873 -0.3970 20382TIP3 H117720 11.659 1.308 1.835 -2.2511 -0.1996 -0.0489 20382TIP3 H217721 11.571 1.289 1.713 0.2233 -1.8164 -1.6687 20383TIP3 OH217722 9.532 6.101 0.436 0.1030 -0.1440 0.2204 20383TIP3 H117723 9.467 6.112 0.506 -0.6876 -1.2198 -0.3222 20383TIP3 H217724 9.612 6.078 0.482 -0.3572 -0.6358 0.7931 20384TIP3 OH217725 0.481 5.595 8.516 0.4219 -0.4171 -0.1463 20384TIP3 H117726 0.420 5.542 8.568 -0.3897 0.6994 0.0784 20384TIP3 H217727 0.513 5.534 8.449 -0.2078 -1.2909 0.3171 20385TIP3 OH217728 2.127 4.865 4.914 -1.1341 0.0451 -0.0927 20385TIP3 H117729 2.106 4.883 5.006 -1.1078 -1.5159 0.2357 20385TIP3 H217730 2.146 4.772 4.911 -1.4616 0.0017 -1.7642 20386TIP3 OH217731 0.026 10.031 7.967 0.1767 -1.1967 0.4256 20386TIP3 H117732 0.097 9.977 7.932 1.1698 -0.3086 1.0139 20386TIP3 H217733 0.052 10.121 7.947 -1.5622 -0.9101 -0.7274 20387TIP3 OH217734 8.803 3.806 12.089 0.1951 -0.6931 0.4544 20387TIP3 H117735 8.781 3.844 12.003 0.2598 1.5526 1.3578 20387TIP3 H217736 8.744 3.732 12.098 -0.0678 -0.7614 -1.3780 20388TIP3 OH217737 9.727 6.719 9.573 0.3587 0.2780 0.8170 20388TIP3 H117738 9.719 6.789 9.507 1.0572 0.3393 0.7924 20388TIP3 H217739 9.821 6.708 9.585 0.2671 -0.8153 0.6567 20389TIP3 OH217740 5.751 6.761 11.058 -0.4446 0.1823 0.2717 20389TIP3 H117741 5.758 6.698 10.986 0.7390 1.8662 -1.1970 20389TIP3 H217742 5.659 6.786 11.059 -0.5702 -0.2129 -0.3416 20390TIP3 OH217743 10.567 1.393 1.895 -0.2174 0.1934 -0.4722 20390TIP3 H117744 10.475 1.369 1.905 -0.4416 0.6675 -1.2770 20390TIP3 H217745 10.577 1.409 1.801 0.3559 1.4303 -0.2147 20391TIP3 OH217746 0.504 6.451 4.732 0.1195 -0.1626 -0.1125 20391TIP3 H117747 0.566 6.516 4.768 0.5653 -1.0933 0.8348 20391TIP3 H217748 0.461 6.414 4.808 -1.3308 0.1612 -0.7463 20392TIP3 OH217749 9.098 4.916 12.272 -0.1917 -0.0666 -0.2026 20392TIP3 H117750 9.045 4.839 12.292 -1.3762 0.7715 -0.0110 20392TIP3 H217751 9.035 4.989 12.270 0.5025 0.5703 -2.6974 20393TIP3 OH217752 4.275 3.050 11.972 0.0017 -0.0042 0.7208 20393TIP3 H117753 4.266 2.966 12.017 1.1480 -0.2446 0.5347 20393TIP3 H217754 4.334 3.031 11.898 -0.6106 0.7227 0.0283 20394TIP3 OH217755 3.093 0.058 10.375 0.1453 -0.1819 0.1897 20394TIP3 H117756 3.053 -0.003 10.437 -0.6569 1.4731 1.3799 20394TIP3 H217757 3.022 0.080 10.315 0.2428 0.0970 0.1779 20395TIP3 OH217758 1.619 8.909 0.814 -0.3626 0.0664 -0.3134 20395TIP3 H117759 1.536 8.952 0.832 0.8475 2.0487 0.7835 20395TIP3 H217760 1.622 8.835 0.875 -1.3106 -0.0219 -0.3664 20396TIP3 OH217761 5.433 10.886 10.577 0.0205 1.1279 0.0444 20396TIP3 H117762 5.485 10.916 10.651 -1.5565 0.2848 1.5428 20396TIP3 H217763 5.373 10.958 10.559 -0.7979 0.6435 0.7740 20397TIP3 OH217764 6.499 3.116 3.102 0.1744 -0.4050 -0.0077 20397TIP3 H117765 6.419 3.156 3.136 1.4461 1.0024 1.4936 20397TIP3 H217766 6.505 3.032 3.146 -1.4718 -1.4731 -1.6636 20398TIP3 OH217767 3.591 7.196 3.996 0.1987 -0.0196 -0.4657 20398TIP3 H117768 3.602 7.286 4.028 1.4026 0.5208 -2.1821 20398TIP3 H217769 3.514 7.201 3.939 0.5132 0.0420 -0.8911 20399TIP3 OH217770 6.942 2.779 1.131 -0.1770 0.2091 -0.1033 20399TIP3 H117771 6.850 2.788 1.107 -0.2169 0.8003 0.2316 20399TIP3 H217772 6.976 2.869 1.128 -0.0645 0.2590 1.5223 20400TIP3 OH217773 3.518 7.171 1.525 0.0577 -0.1051 -0.9189 20400TIP3 H117774 3.557 7.084 1.511 1.5193 0.5252 -0.8961 20400TIP3 H217775 3.479 7.193 1.440 -0.1321 -0.6814 -0.9864 20401TIP3 OH217776 6.172 8.911 4.837 -0.4466 -0.1450 0.2912 20401TIP3 H117777 6.082 8.914 4.869 -0.6306 -0.6366 -0.1726 20401TIP3 H217778 6.164 8.895 4.743 0.1400 -0.8785 0.3574 20402TIP3 OH217779 11.838 0.024 9.496 -0.0577 -0.1668 0.8470 20402TIP3 H117780 11.771 -0.025 9.450 -1.0805 0.2379 1.8482 20402TIP3 H217781 11.801 0.112 9.507 0.5514 0.0155 1.5727 20403TIP3 OH217782 2.237 0.676 0.599 -0.6277 -0.0954 -0.7543 20403TIP3 H117783 2.165 0.662 0.537 -0.0192 -0.8385 -1.3226 20403TIP3 H217784 2.299 0.606 0.578 -0.3083 -0.2213 0.5554 20404TIP3 OH217785 7.185 2.610 4.910 -0.3249 0.0469 -0.1387 20404TIP3 H117786 7.120 2.669 4.949 0.1472 0.3452 0.2211 20404TIP3 H217787 7.137 2.530 4.891 -1.1672 0.8163 -1.3512 20405TIP3 OH217788 9.504 0.621 0.309 0.2113 0.6854 -0.3294 20405TIP3 H117789 9.422 0.602 0.355 -0.1620 1.9357 -0.4439 20405TIP3 H217790 9.538 0.535 0.285 1.0955 -0.1869 3.3799 20406TIP3 OH217791 2.923 10.944 3.985 0.1261 0.2866 -0.3606 20406TIP3 H117792 2.939 11.037 3.969 0.4384 0.4388 0.8004 20406TIP3 H217793 2.990 10.900 3.932 -0.4573 0.6796 -1.4609 20407TIP3 OH217794 1.708 2.942 10.236 0.1732 -0.1112 0.6887 20407TIP3 H117795 1.701 2.945 10.140 0.6192 2.4032 0.6829 20407TIP3 H217796 1.630 2.894 10.264 0.5758 -1.8404 -0.9491 20408TIP3 OH217797 9.796 8.183 11.361 0.0764 0.4288 0.1322 20408TIP3 H117798 9.885 8.185 11.326 0.0493 -1.1564 -0.1218 20408TIP3 H217799 9.765 8.273 11.354 1.3127 0.8174 -0.6703 20409TIP3 OH217800 6.213 -0.016 5.386 -0.4711 -0.1497 0.1922 20409TIP3 H117801 6.121 -0.001 5.364 -0.7016 -1.3317 0.2821 20409TIP3 H217802 6.257 0.066 5.364 -1.5185 0.3730 -0.0022 20410TIP3 OH217803 8.187 8.654 1.429 0.3132 0.3983 -0.1476 20410TIP3 H117804 8.122 8.677 1.362 -1.7224 -0.4256 1.4432 20410TIP3 H217805 8.210 8.738 1.469 1.6525 0.9197 -1.8695 20411TIP3 OH217806 5.156 3.424 4.005 0.0740 0.2456 0.3586 20411TIP3 H117807 5.172 3.454 4.095 0.4414 -0.6844 0.6130 20411TIP3 H217808 5.066 3.451 3.987 1.0755 3.6076 -0.2918 20412TIP3 OH217809 9.333 10.236 1.891 0.2847 0.6106 -0.4098 20412TIP3 H117810 9.353 10.155 1.844 -1.0574 1.0070 -1.7601 20412TIP3 H217811 9.418 10.272 1.915 0.9877 -0.0595 -1.7898 20413TIP3 OH217812 1.462 3.957 11.959 0.5163 0.6880 0.0998 20413TIP3 H117813 1.418 4.039 11.938 0.3072 0.5980 0.1886 20413TIP3 H217814 1.513 3.937 11.880 -0.4506 0.2266 -0.4301 20414TIP3 OH217815 3.324 7.439 9.962 0.0731 -0.5840 -0.3975 20414TIP3 H117816 3.310 7.372 9.894 -0.4495 -1.7639 0.8193 20414TIP3 H217817 3.414 7.424 9.991 -0.4869 -1.7225 0.8373 20415TIP3 OH217818 2.885 10.725 11.589 0.5421 -0.0564 -0.0988 20415TIP3 H117819 2.862 10.663 11.658 -1.0827 0.0280 -0.5261 20415TIP3 H217820 2.879 10.674 11.508 -1.0014 0.6633 -0.4731 20416TIP3 OH217821 3.074 10.929 2.658 0.2726 -0.2682 -0.1128 20416TIP3 H117822 3.152 10.946 2.606 0.6378 0.7608 0.7297 20416TIP3 H217823 3.088 10.978 2.739 -1.1336 -0.2816 0.1673 20417TIP3 OH217824 10.623 2.938 11.679 -0.6224 0.0588 0.3387 20417TIP3 H117825 10.678 3.003 11.722 -2.8538 -0.2821 4.1805 20417TIP3 H217826 10.632 2.859 11.732 -1.8413 -1.1912 -1.1931 20418TIP3 OH217827 7.582 10.245 10.033 0.0581 -0.1464 -0.3430 20418TIP3 H117828 7.497 10.211 10.059 -0.1480 -0.1364 -0.9696 20418TIP3 H217829 7.600 10.317 10.094 -0.0720 -0.5753 0.2045 20419TIP3 OH217830 8.794 6.438 12.745 -0.1481 0.1995 0.1793 20419TIP3 H117831 8.703 6.435 12.716 -0.1895 -1.4844 0.4023 20419TIP3 H217832 8.800 6.372 12.814 1.4825 -0.5047 -0.5780 20420TIP3 OH217833 9.216 8.751 1.034 -0.3141 0.7077 0.4469 20420TIP3 H117834 9.217 8.674 1.090 1.6593 0.8592 0.6991 20420TIP3 H217835 9.139 8.739 0.978 1.0524 -2.5412 -0.9893 20421TIP3 OH217836 0.263 0.259 3.323 0.1512 -0.1781 0.2974 20421TIP3 H117837 0.215 0.338 3.300 2.5899 0.9989 -1.1149 20421TIP3 H217838 0.242 0.197 3.254 -0.2380 -0.0825 0.3287 20422TIP3 OH217839 2.989 3.066 4.019 -0.3528 0.2577 0.1895 20422TIP3 H117840 2.943 3.064 4.104 0.0326 1.0413 0.4251 20422TIP3 H217841 2.919 3.084 3.956 -0.8067 -1.3305 0.2046 20423TIP3 OH217842 1.935 9.741 1.002 -0.1514 0.1499 -0.3748 20423TIP3 H117843 1.918 9.778 0.915 -0.2158 1.2314 0.0805 20423TIP3 H217844 2.029 9.752 1.014 0.0848 -1.1722 -0.8092 20424TIP3 OH217845 2.410 7.352 4.440 -0.2487 -0.1465 0.3764 20424TIP3 H117846 2.434 7.310 4.523 0.7524 -0.6706 -0.1566 20424TIP3 H217847 2.418 7.446 4.457 0.1437 -0.2549 0.8245 20425TIP3 OH217848 6.452 2.562 2.472 -0.1464 0.3171 -0.2547 20425TIP3 H117849 6.439 2.656 2.461 -1.8090 0.0786 -0.5806 20425TIP3 H217850 6.455 2.550 2.567 0.5565 0.7389 -0.2119 20426TIP3 OH217851 8.872 7.249 12.944 -0.2477 -0.1310 0.1685 20426TIP3 H117852 8.839 7.174 12.994 0.5468 0.3042 1.3672 20426TIP3 H217853 8.795 7.281 12.898 -1.0231 -0.5274 1.1390 20427TIP3 OH217854 2.046 4.588 0.433 0.0351 -0.8949 0.3397 20427TIP3 H117855 2.038 4.511 0.377 2.4310 -1.3554 0.4885 20427TIP3 H217856 2.059 4.661 0.373 -1.0553 -0.7873 0.2267 20428TIP3 OH217857 6.280 1.479 2.606 0.0121 0.0282 -0.0698 20428TIP3 H117858 6.342 1.454 2.675 0.1494 -1.4927 -0.7063 20428TIP3 H217859 6.244 1.396 2.575 -0.5882 0.7369 -1.3325 20429TIP3 OH217860 9.189 8.294 10.910 0.1935 0.8115 -0.0391 20429TIP3 H117861 9.270 8.254 10.941 0.2634 0.0880 -1.1206 20429TIP3 H217862 9.125 8.223 10.910 -0.0448 1.0197 -0.6387 20430TIP3 OH217863 4.700 1.066 3.404 0.0920 0.2549 0.5127 20430TIP3 H117864 4.734 1.154 3.385 -1.0308 0.8166 1.0308 20430TIP3 H217865 4.610 1.081 3.432 -0.9119 -1.2680 -1.6700 20431TIP3 OH217866 1.049 3.142 2.946 0.1717 0.1230 -0.4527 20431TIP3 H117867 0.977 3.085 2.972 0.4580 -0.9633 -1.9269 20431TIP3 H217868 1.007 3.223 2.917 -0.4689 -0.4883 -1.2635 20432TIP3 OH217869 0.780 9.472 10.478 0.5667 -0.4560 0.3501 20432TIP3 H117870 0.818 9.387 10.456 2.0047 -0.1312 1.4079 20432TIP3 H217871 0.849 9.518 10.527 -0.7499 0.6830 1.2463 20433TIP3 OH217872 0.761 2.406 4.536 -0.0154 -0.8852 -0.2663 20433TIP3 H117873 0.832 2.381 4.477 0.8446 0.1028 0.3027 20433TIP3 H217874 0.802 2.467 4.598 -1.3064 -0.5018 0.2435 20434TIP3 OH217875 8.474 9.387 0.336 0.7668 0.4493 0.1841 20434TIP3 H117876 8.427 9.423 0.261 2.0686 -0.2530 -1.0185 20434TIP3 H217877 8.566 9.396 0.314 1.2085 0.5598 1.8841 20435TIP3 OH217878 8.183 3.830 8.788 0.1184 -0.1039 -0.3458 20435TIP3 H117879 8.237 3.796 8.717 0.2499 0.4308 -0.4991 20435TIP3 H217880 8.243 3.836 8.863 -0.1544 -1.2203 -0.0182 20436TIP3 OH217881 8.948 5.441 2.418 -0.1275 0.4931 -0.4986 20436TIP3 H117882 9.022 5.385 2.442 -0.5504 0.4769 0.8288 20436TIP3 H217883 8.958 5.454 2.324 1.3206 0.1328 -0.4240 20437TIP3 OH217884 0.831 8.882 12.441 -0.2179 0.2585 -0.5969 20437TIP3 H117885 0.882 8.801 12.438 0.0531 0.2239 2.1214 20437TIP3 H217886 0.786 8.886 12.357 3.5374 -0.1651 -2.8061 20438TIP3 OH217887 3.580 9.713 1.876 -0.3567 -0.2921 0.0923 20438TIP3 H117888 3.672 9.728 1.899 -0.4083 -1.1283 0.9001 20438TIP3 H217889 3.561 9.625 1.907 -0.8808 -0.9391 -1.9117 20439TIP3 OH217890 5.345 3.599 1.066 0.0800 0.1274 -0.3491 20439TIP3 H117891 5.395 3.524 1.035 0.5457 0.1203 0.3814 20439TIP3 H217892 5.317 3.644 0.987 0.7872 -0.1762 -0.7827 20440TIP3 OH217893 7.721 9.155 4.546 -0.0072 0.0998 -0.4954 20440TIP3 H117894 7.780 9.206 4.601 0.8316 -0.2539 -1.0594 20440TIP3 H217895 7.722 9.067 4.585 -0.3410 0.1468 -0.3755 20441TIP3 OH217896 9.559 10.021 4.074 0.5583 0.0495 -0.1293 20441TIP3 H117897 9.651 10.021 4.099 0.5151 0.9019 0.0289 20441TIP3 H217898 9.520 9.950 4.126 0.6263 1.2717 1.6720 20442TIP3 OH217899 4.223 9.406 10.898 0.0297 0.4740 -0.1253 20442TIP3 H117900 4.296 9.357 10.935 -0.4633 0.0845 0.3414 20442TIP3 H217901 4.258 9.494 10.885 1.2433 -0.1994 -1.8963 20443TIP3 OH217902 6.178 10.309 2.175 -0.1182 -0.0153 -0.7506 20443TIP3 H117903 6.110 10.367 2.210 1.7345 1.7902 0.0484 20443TIP3 H217904 6.189 10.242 2.242 -0.1071 0.5143 -0.2185 20444TIP3 OH217905 0.716 6.181 2.129 -0.1668 0.1267 0.0539 20444TIP3 H117906 0.639 6.219 2.086 0.0885 0.5632 -0.0216 20444TIP3 H217907 0.693 6.180 2.222 0.1120 1.1626 0.1410 20445TIP3 OH217908 1.433 10.149 4.382 0.5885 -0.0721 -0.8178 20445TIP3 H117909 1.495 10.180 4.447 0.9095 1.0088 -1.6073 20445TIP3 H217910 1.452 10.056 4.373 0.6054 -0.2184 0.5325 20446TIP3 OH217911 3.365 3.114 9.169 0.1391 -0.5556 -0.4813 20446TIP3 H117912 3.433 3.129 9.104 0.4373 0.4659 0.0502 20446TIP3 H217913 3.403 3.146 9.251 -1.8226 2.3281 -0.5624 20447TIP3 OH217914 1.580 4.054 2.276 -0.0867 0.6896 -0.2248 20447TIP3 H117915 1.640 4.126 2.258 -2.2814 2.5344 -0.6827 20447TIP3 H217916 1.527 4.047 2.196 0.7366 -2.2154 -0.6141 20448TIP3 OH217917 4.977 3.854 1.600 0.5644 0.0171 0.3061 20448TIP3 H117918 4.930 3.824 1.522 0.1115 -2.9901 1.5852 20448TIP3 H217919 5.069 3.858 1.573 0.1244 2.0382 -1.1242 20449TIP3 OH217920 10.425 9.725 11.502 0.0430 -0.2436 -0.1636 20449TIP3 H117921 10.435 9.718 11.407 0.0236 1.5890 -0.3364 20449TIP3 H217922 10.335 9.698 11.519 0.0384 -0.5507 -0.6695 20450TIP3 OH217923 9.084 10.262 2.944 -0.0695 0.5995 0.2620 20450TIP3 H117924 9.101 10.356 2.938 -0.8780 0.8298 1.3606 20450TIP3 H217925 8.993 10.256 2.974 -0.4285 -0.5540 -0.9347 20451TIP3 OH217926 2.745 3.290 2.714 -0.0196 0.2622 -0.0169 20451TIP3 H117927 2.707 3.360 2.661 -0.7110 -1.6321 -2.1311 20451TIP3 H217928 2.811 3.250 2.658 1.3831 0.0860 1.6852 20452TIP3 OH217929 6.178 2.079 0.171 -0.0800 0.3335 -0.0656 20452TIP3 H117930 6.260 2.059 0.125 -0.4385 0.4053 -0.7388 20452TIP3 H217931 6.156 2.167 0.144 2.0767 2.3251 3.7403 20453TIP3 OH217932 9.368 6.702 2.313 0.3424 0.2537 0.0869 20453TIP3 H117933 9.334 6.768 2.252 1.5224 -0.4007 -1.3214 20453TIP3 H217934 9.370 6.621 2.262 2.8067 0.0013 0.4584 20454TIP3 OH217935 7.014 10.935 4.448 -0.2750 -0.0692 -0.0343 20454TIP3 H117936 7.094 10.912 4.400 -0.5056 -4.3452 1.2002 20454TIP3 H217937 7.045 10.967 4.533 0.0769 1.4877 -0.7229 20455TIP3 OH217938 11.580 7.027 0.634 -0.1162 -0.4549 -0.2149 20455TIP3 H117939 11.625 6.965 0.691 -0.1699 0.2357 0.5959 20455TIP3 H217940 11.581 7.110 0.682 -1.0770 -0.1035 -0.7643 20456TIP3 OH217941 0.750 2.213 12.888 0.7559 1.0815 -0.3225 20456TIP3 H117942 0.784 2.237 12.802 1.2020 2.6178 0.2378 20456TIP3 H217943 0.789 2.277 12.948 -0.4927 0.8124 0.8471 20457TIP3 OH217944 9.912 6.208 3.667 0.3702 0.0856 -0.0308 20457TIP3 H117945 9.949 6.291 3.697 -0.9708 0.5844 0.3586 20457TIP3 H217946 9.962 6.141 3.713 0.0076 0.7684 1.4340 20458TIP3 OH217947 1.719 5.150 4.074 0.3733 -0.0128 0.0942 20458TIP3 H117948 1.648 5.087 4.062 0.8502 -0.3411 -1.2080 20458TIP3 H217949 1.682 5.218 4.130 -0.3304 -1.1630 1.0634 20459TIP3 OH217950 0.138 0.508 10.517 -0.3626 -0.0614 -0.3425 20459TIP3 H117951 0.126 0.551 10.433 1.2848 -0.1721 -0.6711 20459TIP3 H217952 0.197 0.435 10.499 -1.7470 -1.4684 0.5143 20460TIP3 OH217953 3.859 5.334 0.445 -0.4305 0.1701 -0.1903 20460TIP3 H117954 3.764 5.344 0.449 -0.6931 -1.6108 -0.7827 20460TIP3 H217955 3.872 5.240 0.428 1.4703 0.1052 1.3276 20461TIP3 OH217956 3.619 11.016 11.919 -0.1770 -0.0162 -0.5864 20461TIP3 H117957 3.575 10.944 11.963 0.4952 -0.8158 -1.1999 20461TIP3 H217958 3.683 11.048 11.983 -1.9805 1.5308 0.5301 20462TIP3 OH217959 2.721 3.599 4.922 0.0586 -0.1008 0.1924 20462TIP3 H117960 2.799 3.633 4.878 0.2226 0.0034 0.5595 20462TIP3 H217961 2.755 3.554 4.999 -0.0468 -2.0500 -0.8121 20463TIP3 OH217962 3.066 0.034 8.527 -0.1717 -0.1273 -0.1469 20463TIP3 H117963 3.038 0.125 8.540 -0.4692 -0.5948 4.0785 20463TIP3 H217964 2.997 -0.018 8.568 0.6180 -2.2072 -1.3251 20464TIP3 OH217965 0.638 7.059 9.415 -0.0593 0.0768 0.1987 20464TIP3 H117966 0.683 7.070 9.331 -0.0768 0.0470 0.1853 20464TIP3 H217967 0.669 7.133 9.468 0.1711 -0.0612 0.2613 20465TIP3 OH217968 6.783 7.528 8.513 -0.1848 -0.2599 -0.8735 20465TIP3 H117969 6.689 7.507 8.511 -0.0168 -0.9520 -2.1372 20465TIP3 H217970 6.809 7.533 8.421 1.0821 -0.3075 -0.5393 20466TIP3 OH217971 4.808 5.955 2.410 -0.8187 0.5337 -0.0833 20466TIP3 H117972 4.857 5.897 2.352 -1.4386 0.3496 -0.4188 20466TIP3 H217973 4.735 5.987 2.358 -1.8514 -0.2603 0.8107 20467TIP3 OH217974 7.104 11.481 13.095 0.2272 -0.1801 -0.0394 20467TIP3 H117975 7.150 11.564 13.080 -0.2928 0.1403 0.1167 20467TIP3 H217976 7.113 11.467 13.189 1.2317 -0.8517 -0.2217 20468TIP3 OH217977 10.191 3.548 12.087 0.4939 0.3507 -0.2917 20468TIP3 H117978 10.249 3.601 12.035 0.6103 0.0271 -0.4943 20468TIP3 H217979 10.246 3.478 12.123 0.0635 -0.5166 -1.2585 20469TIP3 OH217980 7.662 8.422 1.181 -0.4190 0.2657 0.2313 20469TIP3 H117981 7.651 8.488 1.249 -1.0213 -0.9178 1.3226 20469TIP3 H217982 7.719 8.356 1.221 -1.4715 -0.8675 -0.0767 20470TIP3 OH217983 1.084 6.871 2.611 -0.7649 0.4445 0.1936 20470TIP3 H117984 1.144 6.813 2.657 -0.2753 0.1216 -0.8304 20470TIP3 H217985 1.097 6.956 2.651 1.6066 0.7549 -1.0939 20471TIP3 OH217986 0.925 3.305 9.669 -0.2491 0.4932 -0.0859 20471TIP3 H117987 0.867 3.382 9.663 0.8668 1.7019 2.8996 20471TIP3 H217988 0.999 3.327 9.612 -0.2241 1.4051 0.2721 20472TIP3 OH217989 6.881 10.098 3.663 -0.6969 -0.1285 0.3599 20472TIP3 H117990 6.962 10.048 3.673 -1.0365 -0.5039 1.3340 20472TIP3 H217991 6.813 10.032 3.653 -0.9222 0.1834 -0.2075 20473TIP3 OH217992 0.272 11.128 0.233 -0.1199 -0.1607 0.1024 20473TIP3 H117993 0.279 11.183 0.311 0.8342 -0.4350 0.2356 20473TIP3 H217994 0.309 11.181 0.162 -0.5326 -0.0925 -0.0611 20474TIP3 OH217995 7.400 7.618 1.443 0.4820 0.5236 -0.2589 20474TIP3 H117996 7.450 7.650 1.368 -1.3469 3.8449 -0.2368 20474TIP3 H217997 7.434 7.667 1.518 -1.4211 1.4367 0.0693 20475TIP3 OH217998 0.514 0.739 1.035 0.4071 0.3233 -0.3990 20475TIP3 H117999 0.560 0.809 0.988 1.2879 -0.3237 -0.5293 20475TIP3 H218000 0.528 0.759 1.128 -0.5724 1.1032 -0.4001 20476TIP3 OH218001 7.163 10.351 11.590 0.4178 0.2447 -0.0979 20476TIP3 H118002 7.201 10.264 11.586 1.4956 0.7442 -1.6475 20476TIP3 H218003 7.233 10.407 11.624 -0.5823 0.3809 1.8653 20477TIP3 OH218004 0.981 4.684 9.455 0.7473 0.2217 -0.7351 20477TIP3 H118005 0.907 4.739 9.429 0.5154 -0.0288 -0.6025 20477TIP3 H218006 0.954 4.595 9.433 0.3242 -0.0662 0.8665 20478TIP3 OH218007 11.134 5.005 3.611 0.4347 -0.2803 -0.4761 20478TIP3 H118008 11.191 5.048 3.675 -0.9699 0.9183 0.0131 20478TIP3 H218009 11.088 4.938 3.661 -0.1872 0.2266 -0.3518 20479TIP3 OH218010 8.395 5.141 4.120 -0.1867 0.1432 0.5329 20479TIP3 H118011 8.478 5.165 4.161 0.5864 -1.7816 0.1920 20479TIP3 H218012 8.379 5.211 4.057 1.1567 0.5941 0.6584 20480TIP3 OH218013 0.871 3.587 0.858 0.5344 0.2264 0.3506 20480TIP3 H118014 0.962 3.613 0.871 0.1495 1.4369 0.8307 20480TIP3 H218015 0.875 3.500 0.820 1.8787 0.0435 0.8873 20481TIP3 OH218016 8.491 0.406 9.470 0.0367 0.1727 -0.0027 20481TIP3 H118017 8.572 0.355 9.463 -0.8379 -1.3314 0.3439 20481TIP3 H218018 8.485 0.453 9.387 1.6815 0.9764 0.3055 20482TIP3 OH218019 6.577 8.285 3.057 -0.2416 1.3000 -0.1996 20482TIP3 H118020 6.637 8.331 2.997 1.1418 2.9951 2.2941 20482TIP3 H218021 6.498 8.339 3.057 -0.3766 1.1145 -0.6825 20483TIP3 OH218022 6.179 10.928 9.787 0.0800 -0.2179 0.4273 20483TIP3 H118023 6.161 11.022 9.796 -0.5518 -0.1394 -1.2832 20483TIP3 H218024 6.260 10.924 9.736 -1.6503 -0.5105 -2.5479 20484TIP3 OH218025 9.569 5.172 3.553 -0.4069 -0.1220 -0.1698 20484TIP3 H118026 9.634 5.242 3.546 1.8321 -2.0070 0.2394 20484TIP3 H218027 9.601 5.104 3.493 -2.7473 -0.6586 -0.9112 20485TIP3 OH218028 9.424 1.792 2.949 0.4672 0.1013 -0.5371 20485TIP3 H118029 9.400 1.810 2.858 1.8037 1.6471 -0.6285 20485TIP3 H218030 9.511 1.829 2.958 0.4151 -0.1752 1.3391 20486TIP3 OH218031 10.328 9.199 2.464 0.0516 0.5577 0.0635 20486TIP3 H118032 10.365 9.265 2.406 0.3813 0.4309 0.1270 20486TIP3 H218033 10.303 9.127 2.406 -0.1499 0.6665 0.0141 20487TIP3 OH218034 3.994 5.217 9.817 0.0048 -0.1274 0.3186 20487TIP3 H118035 3.929 5.281 9.846 -0.9522 -0.9344 -0.0266 20487TIP3 H218036 4.019 5.247 9.729 -0.2516 -0.0940 0.2579 20488TIP3 OH218037 3.490 1.739 11.043 -0.6853 -0.0666 0.4979 20488TIP3 H118038 3.470 1.797 10.969 0.9368 0.1679 0.1966 20488TIP3 H218039 3.407 1.695 11.062 -1.3534 0.5159 -0.8900 20489TIP3 OH218040 2.582 8.890 0.153 0.0571 0.7369 0.2272 20489TIP3 H118041 2.628 8.810 0.177 0.1444 0.9679 0.8668 20489TIP3 H218042 2.491 8.874 0.177 -0.0855 0.5198 -0.4375 20490TIP3 OH218043 3.040 11.398 8.880 0.5932 -0.4121 0.1688 20490TIP3 H118044 3.067 11.444 8.801 -1.9917 0.4923 -0.2582 20490TIP3 H218045 3.031 11.306 8.853 -1.3560 0.0561 -0.9571 20491TIP3 OH218046 5.981 10.400 3.151 -0.7486 -0.0979 -0.1707 20491TIP3 H118047 6.075 10.415 3.161 -0.5193 -2.2069 1.3768 20491TIP3 H218048 5.972 10.366 3.062 -0.1512 0.6971 -0.5506 20492TIP3 OH218049 1.529 9.941 9.425 -0.1829 0.0578 -0.6494 20492TIP3 H118050 1.576 9.926 9.507 1.0464 0.1701 -1.3198 20492TIP3 H218051 1.446 9.895 9.437 0.0438 -0.0579 0.6010 20493TIP3 OH218052 3.795 9.862 8.073 0.0740 -0.0875 0.1102 20493TIP3 H118053 3.811 9.808 7.995 0.9041 -0.6319 0.6417 20493TIP3 H218054 3.829 9.949 8.049 -0.7154 0.0596 -0.5295 20494TIP3 OH218055 11.500 0.176 11.939 0.2435 0.4674 -0.0162 20494TIP3 H118056 11.570 0.194 11.877 0.2504 0.1107 -0.1133 20494TIP3 H218057 11.509 0.245 12.006 1.5084 -0.3419 0.6872 20495TIP3 OH218058 7.814 0.309 11.799 -0.4174 0.7132 0.4160 20495TIP3 H118059 7.855 0.392 11.826 1.3107 -0.3305 1.1696 20495TIP3 H218060 7.883 0.262 11.753 -1.7565 0.1850 -1.1486 20496TIP3 OH218061 2.024 1.039 4.867 -0.0216 0.1340 -0.4149 20496TIP3 H118062 2.036 1.100 4.794 0.1932 0.8801 0.2239 20496TIP3 H218063 1.947 1.073 4.913 -1.1393 -1.2555 -1.1876 20497TIP3 OH218064 1.526 2.390 13.048 0.5174 -0.0006 0.0025 20497TIP3 H118065 1.588 2.412 12.978 -0.9197 1.7671 -0.8153 20497TIP3 H218066 1.543 2.455 13.116 -0.7049 0.8163 -0.4352 20498TIP3 OH218067 8.747 4.910 12.927 0.3980 0.1439 0.2749 20498TIP3 H118068 8.724 4.855 12.852 0.5619 -0.4656 0.6640 20498TIP3 H218069 8.677 4.897 12.990 -1.0095 2.5169 -0.6888 20499TIP3 OH218070 7.176 2.843 1.879 0.1290 0.5091 -0.7342 20499TIP3 H118071 7.252 2.796 1.845 0.0712 0.6625 -1.0794 20499TIP3 H218072 7.129 2.872 1.801 1.2500 2.9267 -0.6050 20500TIP3 OH218073 8.094 1.924 1.974 0.2716 -0.2622 -0.3525 20500TIP3 H118074 8.066 1.966 2.055 2.9870 0.8888 0.0807 20500TIP3 H218075 8.159 1.860 2.002 1.6569 0.5393 -1.6321 20501TIP3 OH218076 1.401 6.587 12.855 -0.5824 -0.1737 -0.1664 20501TIP3 H118077 1.364 6.533 12.925 -2.3900 0.7958 -0.3409 20501TIP3 H218078 1.334 6.651 12.835 1.2765 1.8175 -0.3819 20502TIP3 OH218079 3.870 6.595 11.561 0.2508 0.1340 0.0862 20502TIP3 H118080 3.867 6.591 11.465 0.5303 2.8619 -0.1205 20502TIP3 H218081 3.961 6.616 11.582 -0.2323 1.6833 0.7777 20503TIP3 OH218082 1.074 11.501 4.195 0.2984 -0.9173 -0.4157 20503TIP3 H118083 1.076 11.540 4.282 1.1616 -0.4959 -0.6089 20503TIP3 H218084 1.165 11.508 4.164 -0.2675 0.3635 -1.9513 20504TIP3 OH218085 2.600 10.102 12.343 -0.2612 0.2250 0.0545 20504TIP3 H118086 2.507 10.102 12.318 -0.8177 -0.8833 1.9280 20504TIP3 H218087 2.625 10.194 12.343 -1.7329 0.6533 0.7688 20505TIP3 OH218088 11.522 0.882 8.971 -0.0495 -0.2815 0.0089 20505TIP3 H118089 11.479 0.923 8.895 0.5281 3.0141 1.2811 20505TIP3 H218090 11.613 0.873 8.944 0.1976 1.0750 0.2930 20506TIP3 OH218091 6.465 8.286 2.557 -0.0471 -0.6171 -0.0466 20506TIP3 H118092 6.524 8.239 2.617 -1.0714 0.1603 1.6601 20506TIP3 H218093 6.391 8.312 2.612 -2.5414 -2.3984 -2.2873 20507TIP3 OH218094 2.380 8.069 2.805 0.2224 -0.1317 -0.5723 20507TIP3 H118095 2.474 8.054 2.805 0.4423 0.5047 2.3389 20507TIP3 H218096 2.341 7.983 2.823 0.4213 -0.0515 0.2962 20508TIP3 OH218097 5.683 0.603 8.120 -0.3327 -0.4305 -0.3644 20508TIP3 H118098 5.717 0.670 8.061 -0.0727 0.2674 0.5643 20508TIP3 H218099 5.621 0.649 8.177 -1.0724 -1.2218 -0.4983 20509TIP3 OH218100 0.294 7.989 1.056 0.0018 0.1831 -0.5298 20509TIP3 H118101 0.275 7.958 1.145 2.1603 0.1248 -0.0259 20509TIP3 H218102 0.229 7.945 1.001 -0.5565 -0.8176 0.8551 20510TIP3 OH218103 6.328 10.087 2.649 0.8517 -0.5687 0.1489 20510TIP3 H118104 6.349 10.076 2.742 -0.9609 0.5943 0.7575 20510TIP3 H218105 6.352 10.004 2.608 0.7367 -1.4770 1.8496 20511TIP3 OH218106 0.501 5.886 2.449 0.1607 -0.6061 0.5128 20511TIP3 H118107 0.594 5.897 2.430 0.0850 0.0378 0.5131 20511TIP3 H218108 0.480 5.957 2.509 -0.0078 -1.5970 1.6535 20512TIP3 OH218109 6.980 8.296 10.720 0.0693 -0.2173 -0.2789 20512TIP3 H118110 6.932 8.374 10.694 -0.6826 -0.1546 1.1615 20512TIP3 H218111 6.978 8.240 10.643 -1.0764 0.4002 -0.7306 20513TIP3 OH218112 3.234 4.423 0.304 0.0296 -0.2827 -0.4321 20513TIP3 H118113 3.150 4.384 0.330 -0.3107 0.2773 -0.6748 20513TIP3 H218114 3.210 4.501 0.254 0.6718 -0.8961 -1.7488 20514TIP3 OH218115 1.632 0.796 10.364 -0.3887 0.3007 -0.1193 20514TIP3 H118116 1.651 0.805 10.458 -2.3506 1.7591 0.1983 20514TIP3 H218117 1.537 0.794 10.359 -0.3306 0.8451 -2.1435 20515TIP3 OH218118 6.636 0.939 9.109 -0.4188 -0.4142 -0.2083 20515TIP3 H118119 6.565 0.997 9.135 -0.7507 -0.6531 -0.5700 20515TIP3 H218120 6.592 0.863 9.069 -0.0141 -1.1755 0.7557 20516TIP3 OH218121 2.316 1.290 3.568 -0.1446 0.1867 0.0831 20516TIP3 H118122 2.357 1.357 3.514 -2.5666 -0.4964 -2.8607 20516TIP3 H218123 2.387 1.232 3.594 1.2564 1.0106 -1.7225 20517TIP3 OH218124 1.449 4.089 12.565 0.3207 -0.2287 0.2672 20517TIP3 H118125 1.537 4.126 12.568 0.1134 0.1939 2.3646 20517TIP3 H218126 1.454 4.011 12.621 -0.4683 -0.6324 -0.2040 20518TIP3 OH218127 5.665 7.900 3.881 -0.0771 0.1959 -0.3310 20518TIP3 H118128 5.607 7.883 3.807 -1.1869 2.5803 -0.0947 20518TIP3 H218129 5.634 7.841 3.950 -2.2517 1.3726 -0.2231 20519TIP3 OH218130 8.919 11.056 12.869 -0.0385 -0.1494 -0.7234 20519TIP3 H118131 8.929 11.130 12.929 2.8485 -1.2889 0.3843 20519TIP3 H218132 8.960 11.086 12.788 0.0514 -0.1072 -0.6637 20520TIP3 OH218133 10.525 10.928 11.909 -0.0605 0.2118 0.5854 20520TIP3 H118134 10.584 10.918 11.983 1.6923 1.2832 -0.6066 20520TIP3 H218135 10.578 10.907 11.833 -1.0796 1.6594 -0.5765 20521TIP3 OH218136 2.201 1.116 10.372 -0.1941 -0.5904 0.0236 20521TIP3 H118137 2.223 1.027 10.397 -0.5882 -1.1751 -1.6054 20521TIP3 H218138 2.174 1.110 10.281 0.7362 1.3537 -0.4336 20522TIP3 OH218139 1.371 0.739 10.378 0.1578 0.4395 -0.3562 20522TIP3 H118140 1.358 0.664 10.436 0.4695 -0.5483 -1.5384 20522TIP3 H218141 1.285 0.782 10.376 -0.3384 -0.5363 -0.5526 20523TIP3 OH218142 4.079 4.020 1.560 -0.4430 0.4067 0.4019 20523TIP3 H118143 4.148 4.018 1.494 -0.5105 0.0336 0.3452 20523TIP3 H218144 4.093 3.941 1.612 -2.3840 -1.0973 -1.2054 20524TIP3 OH218145 7.986 0.710 11.277 0.3866 -0.4187 0.3037 20524TIP3 H118146 8.054 0.708 11.344 1.3695 0.3493 -0.6337 20524TIP3 H218147 8.029 0.748 11.201 -1.3311 0.8511 -0.0716 20525TIP3 OH218148 5.362 2.727 2.074 -0.4636 0.2954 -0.3387 20525TIP3 H118149 5.407 2.770 2.147 -0.3863 0.1671 -0.3104 20525TIP3 H218150 5.432 2.707 2.011 -0.6700 1.3602 -0.9270 20526TIP3 OH218151 5.875 8.615 3.381 -0.2095 -0.6091 1.2443 20526TIP3 H118152 5.906 8.655 3.463 -0.7518 0.3402 1.0051 20526TIP3 H218153 5.861 8.690 3.322 1.4613 -1.3419 -0.1847 20527TIP3 OH218154 1.678 3.497 11.642 -0.5502 -0.0741 0.1768 20527TIP3 H118155 1.747 3.436 11.617 -1.6372 -0.9842 -0.7180 20527TIP3 H218156 1.679 3.564 11.574 -0.3363 0.0954 0.3455 20528TIP3 OH218157 6.306 5.849 1.175 0.0037 0.5943 -0.3534 20528TIP3 H118158 6.275 5.781 1.116 0.6603 0.0042 -0.0333 20528TIP3 H218159 6.275 5.931 1.136 -2.4548 0.0272 0.2508 20529TIP3 OH218160 11.111 9.111 0.445 0.0763 -0.4566 -0.4186 20529TIP3 H118161 11.184 9.171 0.459 0.8357 -1.9956 4.1707 20529TIP3 H218162 11.033 9.160 0.472 0.3058 -0.5679 0.4882 20530TIP3 OH218163 7.917 6.596 1.032 -0.4963 -0.0905 -0.0130 20530TIP3 H118164 7.862 6.610 0.955 -1.6757 -0.8047 0.6740 20530TIP3 H218165 7.908 6.503 1.051 0.5694 -0.1198 0.4195 20531TIP3 OH218166 7.906 4.651 0.857 0.6804 -0.1060 -0.4234 20531TIP3 H118167 7.823 4.609 0.880 -0.9548 2.8754 -0.3163 20531TIP3 H218168 7.908 4.649 0.762 1.8005 -2.3863 -0.4043 20532TIP3 OH218169 0.616 9.364 11.831 -0.1403 0.3980 -0.2768 20532TIP3 H118170 0.575 9.353 11.745 -1.9435 1.5335 0.3680 20532TIP3 H218171 0.692 9.419 11.814 0.3702 -0.5955 -1.3318 20533TIP3 OH218172 7.985 6.901 11.232 -0.4281 -0.2091 0.4729 20533TIP3 H118173 8.073 6.888 11.269 0.0691 -0.1704 -0.6753 20533TIP3 H218174 8.000 6.924 11.141 -1.5798 1.3555 0.6474 20534TIP3 OH218175 2.308 5.499 9.236 -0.0137 -0.4094 0.5369 20534TIP3 H118176 2.309 5.497 9.140 -0.0041 0.9166 0.4900 20534TIP3 H218177 2.400 5.498 9.260 0.0696 1.2395 0.4325 20535TIP3 OH218178 1.552 0.030 1.393 -0.5194 0.5132 -0.2819 20535TIP3 H118179 1.523 0.120 1.400 -0.1736 0.6047 -0.0257 20535TIP3 H218180 1.615 0.019 1.464 0.0677 0.3172 -0.8256 20536TIP3 OH218181 6.290 2.313 9.316 0.1535 0.1516 -0.2165 20536TIP3 H118182 6.204 2.297 9.278 0.1311 1.1610 -0.6239 20536TIP3 H218183 6.276 2.306 9.411 -0.4075 0.4511 -0.2740 20537TIP3 OH218184 6.993 5.327 13.077 -0.3101 -0.3647 -0.5946 20537TIP3 H118185 6.912 5.324 13.129 -0.4504 -0.5279 -0.8185 20537TIP3 H218186 6.980 5.400 13.016 0.3190 0.5508 0.3398 20538TIP3 OH218187 9.007 3.335 11.625 0.6691 -0.5320 0.4361 20538TIP3 H118188 8.942 3.296 11.567 -0.6006 3.3501 -1.1200 20538TIP3 H218189 8.959 3.356 11.705 0.0396 1.6051 -0.4129 20539TIP3 OH218190 6.954 1.614 1.679 -0.5978 0.5478 -0.1806 20539TIP3 H118191 6.994 1.663 1.608 0.2621 0.7383 0.4183 20539TIP3 H218192 6.970 1.667 1.757 -0.3141 -0.3001 0.3609 20540TIP3 OH218193 8.798 4.253 3.640 0.0938 -0.0791 0.3944 20540TIP3 H118194 8.791 4.346 3.617 1.8389 0.1599 0.7210 20540TIP3 H218195 8.715 4.215 3.609 -0.5308 1.5154 -0.0082 20541TIP3 OH218196 2.203 7.164 10.123 -0.0927 0.1242 -0.0566 20541TIP3 H118197 2.266 7.101 10.156 -0.0702 0.3320 0.3065 20541TIP3 H218198 2.129 7.111 10.094 -0.1460 -0.0591 0.4059 20542TIP3 OH218199 8.952 7.861 8.790 -0.1521 -0.1972 0.3060 20542TIP3 H118200 8.882 7.798 8.771 0.3877 -1.7348 2.8838 20542TIP3 H218201 8.978 7.841 8.880 1.9136 1.9916 0.2889 20543TIP3 OH218202 8.732 3.686 1.605 0.9320 -0.1793 -0.3519 20543TIP3 H118203 8.758 3.752 1.670 0.0893 -0.2583 0.0717 20543TIP3 H218204 8.759 3.723 1.521 1.1349 0.3702 -0.0493 20544TIP3 OH218205 4.458 8.651 5.231 0.1958 0.4239 -0.6675 20544TIP3 H118206 4.438 8.744 5.246 0.2483 0.1173 1.5974 20544TIP3 H218207 4.409 8.605 5.299 -1.6171 -1.4770 -3.0805 20545TIP3 OH218208 3.095 10.285 2.332 0.7391 0.5263 -0.4721 20545TIP3 H118209 3.128 10.349 2.395 1.8240 0.5527 -1.0594 20545TIP3 H218210 3.133 10.201 2.360 1.2554 0.5437 -1.1050 20546TIP3 OH218211 7.095 4.341 3.304 0.2200 0.0871 -0.4664 20546TIP3 H118212 7.038 4.289 3.247 0.9846 -0.9826 -0.2927 20546TIP3 H218213 7.178 4.347 3.256 0.5724 -0.0256 0.1223 20547TIP3 OH218214 2.793 2.214 9.943 -0.1615 -0.1306 -0.4960 20547TIP3 H118215 2.874 2.251 9.908 1.1722 -2.3560 0.0031 20547TIP3 H218216 2.809 2.208 10.037 -0.4358 -1.5331 -0.5076 20548TIP3 OH218217 4.374 4.836 9.502 -0.3126 -0.3087 0.1812 20548TIP3 H118218 4.412 4.768 9.558 -1.9025 -1.2875 0.1670 20548TIP3 H218219 4.292 4.859 9.546 0.7609 2.5809 0.8491 20549TIP3 OH218220 4.074 4.434 10.699 0.1076 -0.8573 -0.9946 20549TIP3 H118221 4.037 4.363 10.751 -0.8424 0.3812 0.0769 20549TIP3 H218222 4.094 4.394 10.614 -0.7289 -2.3042 -0.5336 20550TIP3 OH218223 9.240 11.532 0.750 0.2294 0.0777 -0.4097 20550TIP3 H118224 9.236 11.627 0.763 -1.1884 0.0539 -0.4496 20550TIP3 H218225 9.333 11.510 0.756 0.6504 1.5690 -1.1672 20551TIP3 OH218226 10.179 10.076 9.476 0.0297 0.0230 -0.2807 20551TIP3 H118227 10.265 10.086 9.434 -0.5277 -2.2878 -2.2244 20551TIP3 H218228 10.187 10.122 9.559 2.9190 0.4888 -0.7155 20552TIP3 OH218229 4.804 9.079 3.363 -0.1765 -0.0158 -0.3284 20552TIP3 H118230 4.735 9.132 3.403 0.5667 -1.3336 3.0874 20552TIP3 H218231 4.803 9.103 3.271 -2.6227 2.7922 0.2836 20553TIP3 OH218232 0.122 1.824 2.549 -0.4743 0.3202 0.1377 20553TIP3 H118233 0.095 1.743 2.592 -0.0182 -0.0271 -0.2199 20553TIP3 H218234 0.181 1.796 2.479 -1.5632 0.8169 -1.0364 20554TIP3 OH218235 2.776 3.672 12.176 -1.0166 -0.1236 0.9008 20554TIP3 H118236 2.731 3.630 12.249 1.1049 0.2231 2.5008 20554TIP3 H218237 2.794 3.761 12.206 -0.8147 0.2968 -0.3860 20555TIP3 OH218238 6.872 2.317 1.569 -0.6288 -0.0502 1.1089 20555TIP3 H118239 6.922 2.247 1.527 -1.2183 -0.5048 1.1551 20555TIP3 H218240 6.781 2.292 1.556 -0.9378 1.8046 -0.7689 20556TIP3 OH218241 0.049 5.311 4.663 0.4807 0.2868 0.4309 20556TIP3 H118242 0.034 5.255 4.587 -0.1015 0.3018 0.5297 20556TIP3 H218243 -0.036 5.352 4.680 1.0909 1.9343 -0.2249 20557TIP3 OH218244 4.561 3.296 4.311 -0.0809 0.1377 0.0546 20557TIP3 H118245 4.511 3.351 4.250 -0.1379 -0.1416 -0.1493 20557TIP3 H218246 4.646 3.284 4.269 0.1605 0.6005 0.3958 20558TIP3 OH218247 6.345 4.373 10.547 0.1168 -0.1154 -0.0902 20558TIP3 H118248 6.417 4.318 10.517 2.2100 1.5968 1.4226 20558TIP3 H218249 6.354 4.455 10.498 0.5842 0.9024 1.6063 20559TIP3 OH218250 5.198 7.451 10.890 0.1234 -0.2676 -0.5945 20559TIP3 H118251 5.243 7.514 10.946 -1.1483 0.6336 -0.5520 20559TIP3 H218252 5.131 7.502 10.845 -0.5815 -1.4841 -0.9692 20560TIP3 OH218253 5.202 7.900 8.979 0.2736 0.5702 -0.3608 20560TIP3 H118254 5.219 7.842 8.905 0.8599 1.1755 -0.7106 20560TIP3 H218255 5.140 7.965 8.945 -0.1695 0.3121 -0.0513 20561TIP3 OH218256 10.030 6.310 8.902 -0.1734 -0.2581 0.1015 20561TIP3 H118257 10.023 6.403 8.880 0.6368 0.4814 2.5943 20561TIP3 H218258 9.942 6.286 8.932 -0.3705 -0.2906 -0.4924 20562TIP3 OH218259 3.732 4.733 12.562 1.1592 -0.5514 -0.7163 20562TIP3 H118260 3.661 4.708 12.503 0.5401 -0.9583 0.1871 20562TIP3 H218261 3.688 4.760 12.643 1.9333 0.9851 -0.7609 20563TIP3 OH218262 7.459 2.428 12.394 -0.2242 0.4724 -0.1328 20563TIP3 H118263 7.406 2.422 12.314 0.8541 -2.7477 -0.7798 20563TIP3 H218264 7.404 2.477 12.456 -1.3427 2.5453 -2.5954 20564TIP3 OH218265 1.916 2.482 12.067 -0.1425 -0.2047 0.3486 20564TIP3 H118266 1.961 2.540 12.005 -2.3681 2.4095 0.9917 20564TIP3 H218267 1.935 2.519 12.153 -0.8355 -1.0339 0.8716 20565TIP3 OH218268 10.900 8.029 1.008 0.2757 -0.0282 0.3343 20565TIP3 H118269 10.896 8.018 1.103 -1.0079 -0.6834 0.2230 20565TIP3 H218270 10.848 8.107 0.991 0.2213 -0.1100 0.1305 20566TIP3 OH218271 6.382 4.876 4.760 -0.2569 0.3343 0.1423 20566TIP3 H118272 6.397 4.939 4.832 0.5330 1.5018 -0.9989 20566TIP3 H218273 6.384 4.790 4.803 -0.4156 1.0271 1.6081 20567TIP3 OH218274 1.707 8.095 0.385 0.5995 0.0100 0.4649 20567TIP3 H118275 1.746 8.074 0.300 -0.1885 0.1603 0.0535 20567TIP3 H218276 1.653 8.172 0.368 0.4650 0.0631 1.1113 20568TIP3 OH218277 1.808 11.040 12.658 0.2777 0.1372 0.1861 20568TIP3 H118278 1.764 11.114 12.700 -2.1396 0.5918 -2.8508 20568TIP3 H218279 1.891 11.075 12.628 -0.2092 1.2164 0.0701 20569TIP3 OH218280 1.261 2.223 4.142 0.5236 0.0350 0.3402 20569TIP3 H118281 1.251 2.235 4.236 -1.2894 -1.2335 0.3666 20569TIP3 H218282 1.225 2.136 4.125 1.8093 -0.2199 -1.3938 20570TIP3 OH218283 0.488 1.403 11.330 -0.2654 -0.7950 -0.1477 20570TIP3 H118284 0.578 1.369 11.321 0.0943 0.5816 -2.7014 20570TIP3 H218285 0.433 1.333 11.295 0.1361 -0.3559 -1.7215 20571TIP3 OH218286 7.223 10.893 2.947 0.5885 0.3296 -0.0975 20571TIP3 H118287 7.293 10.829 2.963 0.1330 0.1264 1.2297 20571TIP3 H218288 7.168 10.888 3.026 -0.3767 1.1814 -0.6969 20572TIP3 OH218289 5.028 7.482 1.971 0.4694 -0.0885 -0.3644 20572TIP3 H118290 5.046 7.531 2.050 1.2512 -2.3163 0.9267 20572TIP3 H218291 4.933 7.484 1.963 0.2988 -0.6134 1.1989 20573TIP3 OH218292 9.823 7.901 10.967 0.2959 0.1624 0.1403 20573TIP3 H118293 9.907 7.934 10.936 1.1839 -0.1653 2.0726 20573TIP3 H218294 9.789 7.970 11.024 -0.2132 -0.1739 0.2591 20574TIP3 OH218295 0.239 4.169 10.262 0.0129 -0.1406 -0.0107 20574TIP3 H118296 0.260 4.259 10.287 0.4098 0.1033 -1.1507 20574TIP3 H218297 0.144 4.167 10.253 0.1035 0.5381 -1.2931 20575TIP3 OH218298 1.212 5.938 10.862 0.6666 -0.2208 0.4087 20575TIP3 H118299 1.133 5.916 10.912 0.5571 2.3447 1.5863 20575TIP3 H218300 1.186 5.928 10.771 -0.9797 0.3167 0.7725 20576TIP3 OH218301 7.331 8.014 2.277 -0.3359 0.3163 0.1086 20576TIP3 H118302 7.358 8.064 2.200 -0.0663 0.1231 0.0795 20576TIP3 H218303 7.309 8.081 2.342 1.0951 0.4869 0.4504 20577TIP3 OH218304 10.966 8.671 8.167 0.2576 0.3185 -0.1611 20577TIP3 H118305 10.994 8.756 8.132 1.2966 0.3149 0.6001 20577TIP3 H218306 10.883 8.653 8.123 0.4765 1.2935 -1.0194 20578TIP3 OH218307 8.652 7.003 1.032 0.0565 -0.5246 -0.3177 20578TIP3 H118308 8.702 7.073 0.989 -0.2675 -0.3307 -0.3891 20578TIP3 H218309 8.667 6.926 0.977 -1.4963 0.0463 -1.6377 20579TIP3 OH218310 8.113 7.790 11.277 -0.0490 -0.0331 0.3785 20579TIP3 H118311 8.170 7.865 11.290 -1.0333 1.0040 -1.0073 20579TIP3 H218312 8.053 7.792 11.352 0.9632 -0.4594 1.2286 20580TIP3 OH218313 2.025 9.951 2.227 -0.0262 0.2346 0.1552 20580TIP3 H118314 2.112 9.967 2.190 -0.1187 -0.2184 -0.2588 20580TIP3 H218315 1.993 10.038 2.252 1.0138 0.2938 1.3615 20581TIP3 OH218316 0.328 7.117 9.504 -0.0203 -0.1187 0.1090 20581TIP3 H118317 0.369 7.167 9.574 -0.6637 0.1518 0.3008 20581TIP3 H218318 0.397 7.058 9.473 0.5621 0.4539 0.2913 20582TIP3 OH218319 1.710 0.925 10.601 0.6327 0.1520 -0.1399 20582TIP3 H118320 1.763 0.879 10.666 -1.7287 -2.2267 0.2877 20582TIP3 H218321 1.769 0.991 10.564 2.5050 0.6856 3.3796 20583TIP3 OH218322 3.948 10.578 1.511 -0.2562 0.2020 -0.2735 20583TIP3 H118323 3.913 10.620 1.589 0.4312 -0.3259 0.3285 20583TIP3 H218324 3.968 10.488 1.539 -0.4035 -0.1204 -1.1665 20584TIP3 OH218325 11.320 9.762 2.079 0.1857 0.7260 0.3407 20584TIP3 H118326 11.368 9.807 2.149 1.6302 -1.2521 0.7353 20584TIP3 H218327 11.386 9.704 2.040 -1.0850 0.4125 -1.4088 20585TIP3 OH218328 4.630 4.192 10.981 -0.3362 -0.0791 0.4168 20585TIP3 H118329 4.695 4.216 11.046 -0.8124 -0.2794 0.9772 20585TIP3 H218330 4.554 4.247 11.002 -0.6537 -0.4773 0.3195 20586TIP3 OH218331 3.286 11.756 12.944 -0.5115 0.0939 0.0091 20586TIP3 H118332 3.210 11.731 12.996 -0.8282 0.3538 -0.3174 20586TIP3 H218333 3.361 11.719 12.990 -0.6600 1.3559 1.3461 20587TIP3 OH218334 9.509 1.025 10.738 0.0804 0.8172 -0.0591 20587TIP3 H118335 9.437 0.976 10.698 1.2383 -0.1792 -0.9990 20587TIP3 H218336 9.497 1.014 10.832 -1.7762 1.8511 -0.1360 20588TIP3 OH218337 7.371 7.249 11.707 0.0424 -0.0873 0.3975 20588TIP3 H118338 7.363 7.160 11.672 1.4130 -0.0926 0.0450 20588TIP3 H218339 7.316 7.302 11.649 -0.6440 -0.6716 0.5019 20589TIP3 OH218340 8.559 5.669 10.487 -0.2834 0.6623 -0.4745 20589TIP3 H118341 8.602 5.727 10.424 -0.3957 0.7177 -0.5002 20589TIP3 H218342 8.558 5.583 10.444 1.3683 0.2502 0.2253 20590TIP3 OH218343 3.489 3.474 12.641 0.0420 -0.4880 -0.1835 20590TIP3 H118344 3.441 3.555 12.623 -0.2107 -1.1205 -2.7939 20590TIP3 H218345 3.421 3.411 12.666 0.0367 -0.3090 0.2534 20591TIP3 OH218346 1.624 1.363 9.820 0.1128 -0.1804 0.1952 20591TIP3 H118347 1.602 1.278 9.782 0.0370 -0.3521 0.6204 20591TIP3 H218348 1.588 1.360 9.908 -0.1438 0.4030 0.1187 20592TIP3 OH218349 0.479 10.894 0.649 0.2507 0.3530 0.4372 20592TIP3 H118350 0.471 10.847 0.566 -0.3703 -0.8270 1.1380 20592TIP3 H218351 0.479 10.986 0.624 -1.4799 0.0735 -0.7787 20593TIP3 OH218352 3.100 2.264 12.772 0.5140 -0.5176 0.9887 20593TIP3 H118353 3.025 2.236 12.719 -0.5072 0.2572 1.9840 20593TIP3 H218354 3.143 2.330 12.719 0.8866 -1.4219 0.1340 20594TIP3 OH218355 9.578 7.979 10.431 -0.5987 0.0176 -0.3275 20594TIP3 H118356 9.647 7.914 10.417 2.4017 2.9728 -0.8711 20594TIP3 H218357 9.589 8.007 10.522 -1.5047 0.0980 -0.2378 20595TIP3 OH218358 11.280 9.772 2.649 -0.2354 0.3115 0.5307 20595TIP3 H118359 11.347 9.708 2.672 0.9442 0.9892 -0.8267 20595TIP3 H218360 11.325 9.856 2.657 -0.8955 0.7697 -0.4903 20596TIP3 OH218361 1.101 2.281 13.143 -0.1720 -0.5159 0.2323 20596TIP3 H118362 1.178 2.265 13.089 -0.6024 0.6238 -0.7635 20596TIP3 H218363 1.132 2.269 13.233 0.8796 -1.1666 -0.2000 20597TIP3 OH218364 4.145 7.555 -0.004 0.4334 0.0141 -0.1736 20597TIP3 H118365 4.220 7.612 0.016 -0.4232 -0.0907 4.4470 20597TIP3 H218366 4.171 7.469 0.029 -1.5481 -0.0560 1.4179 20598TIP3 OH218367 6.262 8.364 3.500 -0.4229 0.2749 -0.7350 20598TIP3 H118368 6.230 8.452 3.481 -1.9117 0.1194 0.8414 20598TIP3 H218369 6.337 8.377 3.557 -0.8970 0.5316 -0.1599 20599TIP3 OH218370 10.727 9.468 0.982 -0.0225 -0.6155 -0.3093 20599TIP3 H118371 10.638 9.457 0.949 -0.0235 1.6457 -1.1948 20599TIP3 H218372 10.718 9.518 1.063 0.3592 -1.8463 0.5237 20600TIP3 OH218373 9.644 5.913 11.608 -0.2935 -0.3758 -0.4198 20600TIP3 H118374 9.675 5.892 11.520 -0.5507 -0.0020 -0.6014 20600TIP3 H218375 9.557 5.950 11.595 -0.0952 0.2383 -0.0628 20601TIP3 OH218376 8.515 2.219 10.827 -0.3724 -0.1303 -0.1133 20601TIP3 H118377 8.516 2.125 10.841 -0.1316 -0.3596 -1.5184 20601TIP3 H218378 8.432 2.249 10.864 -1.1630 -1.1332 -1.0149 20602TIP3 OH218379 3.610 2.007 10.885 -0.3835 -0.0158 -0.7465 20602TIP3 H118380 3.517 1.989 10.872 -0.5336 0.2809 -0.1375 20602TIP3 H218381 3.626 2.086 10.834 -0.5463 0.1226 -0.5857 20603TIP3 OH218382 10.722 10.266 3.754 -0.0679 -0.0865 -0.2473 20603TIP3 H118383 10.692 10.222 3.834 1.7851 -2.5018 -0.7757 20603TIP3 H218384 10.800 10.315 3.781 0.8301 -1.2734 -0.6032 20604TIP3 OH218385 7.907 9.873 1.607 -0.0603 0.0980 -0.2671 20604TIP3 H118386 7.824 9.909 1.637 -0.5998 0.2961 -1.9244 20604TIP3 H218387 7.964 9.949 1.598 0.2585 -0.0159 0.6705 20605TIP3 OH218388 11.394 9.791 1.728 0.4626 0.0203 0.0811 20605TIP3 H118389 11.471 9.826 1.683 1.1820 1.2453 2.1259 20605TIP3 H218390 11.330 9.777 1.659 2.1449 0.0008 -1.5434 20606TIP3 OH218391 11.496 7.843 10.488 -0.2997 -0.6390 0.6782 20606TIP3 H118392 11.540 7.898 10.552 1.6147 0.7878 -1.6769 20606TIP3 H218393 11.541 7.862 10.405 -2.7338 -2.2187 -1.1450 20607TIP3 OH218394 4.340 2.109 10.834 0.4165 -0.5519 -0.0763 20607TIP3 H118395 4.250 2.127 10.862 0.2181 -1.7267 0.0856 20607TIP3 H218396 4.349 2.014 10.842 1.8480 -0.3957 0.4354 20608TIP3 OH218397 4.188 6.036 12.381 0.1908 -0.6680 -0.1913 20608TIP3 H118398 4.109 5.989 12.407 -1.1777 1.4169 -0.3679 20608TIP3 H218399 4.251 6.017 12.451 -0.6015 -1.9889 0.1969 20609TIP3 OH218400 10.192 6.295 12.892 0.3190 0.0673 0.1496 20609TIP3 H118401 10.134 6.219 12.883 -2.3022 1.7589 1.4564 20609TIP3 H218402 10.239 6.279 12.974 0.9577 -0.8449 -0.3812 20610TIP3 OH218403 5.394 0.737 0.201 0.1472 -0.3869 0.3825 20610TIP3 H118404 5.460 0.668 0.197 0.9832 0.3498 1.1250 20610TIP3 H218405 5.430 0.802 0.261 -0.9942 0.3142 0.3437 20611TIP3 OH218406 8.929 10.392 4.600 0.3002 0.2168 0.1736 20611TIP3 H118407 9.021 10.419 4.597 0.6942 -0.6230 2.7567 20611TIP3 H218408 8.904 10.400 4.692 -1.1634 -2.8731 0.1750 20612TIP3 OH218409 5.453 0.501 12.002 -0.3993 0.5324 0.2286 20612TIP3 H118410 5.478 0.439 12.070 -0.0246 1.1502 0.6708 20612TIP3 H218411 5.380 0.459 11.957 -0.1164 -0.2454 0.4815 20613TIP3 OH218412 8.439 7.899 0.381 -0.2271 -0.1696 0.0372 20613TIP3 H118413 8.354 7.942 0.377 -0.1762 0.2834 2.6187 20613TIP3 H218414 8.421 7.814 0.420 0.6318 0.4989 2.0184 20614TIP3 OH218415 8.577 1.867 1.929 -0.3631 -0.5282 0.3520 20614TIP3 H118416 8.668 1.856 1.956 -0.3413 0.2459 0.6173 20614TIP3 H218417 8.559 1.792 1.873 0.5975 -0.4023 -0.1381 20615TIP3 OH218418 5.556 0.826 12.745 -0.3686 -0.0420 0.1055 20615TIP3 H118419 5.619 0.848 12.677 -0.2262 -0.2025 0.1819 20615TIP3 H218420 5.589 0.870 12.823 1.3830 -2.5401 0.9148 20616TIP3 OH218421 8.740 0.178 2.585 0.2558 0.3160 0.4118 20616TIP3 H118422 8.693 0.198 2.504 -1.7665 0.8332 1.6614 20616TIP3 H218423 8.832 0.190 2.562 -0.3704 2.7584 -1.2002 20617TIP3 OH218424 5.204 11.043 11.989 -0.1635 0.1629 0.7037 20617TIP3 H118425 5.271 10.981 11.961 -0.7619 0.6900 -2.2154 20617TIP3 H218426 5.126 10.989 12.003 0.1513 -0.1114 1.4649 20618TIP3 OH218427 11.697 1.969 8.453 -0.5483 -0.1234 0.2577 20618TIP3 H118428 11.735 1.954 8.367 0.0006 -4.1799 1.0052 20618TIP3 H218429 11.622 1.910 8.458 -0.3366 -0.3115 2.6750 20619TIP3 OH218430 2.602 6.384 9.851 -1.0550 -0.3299 0.1662 20619TIP3 H118431 2.689 6.419 9.868 -0.1291 -1.2111 -2.3153 20619TIP3 H218432 2.542 6.456 9.873 0.5605 1.7468 -1.7777 20620TIP3 OH218433 5.964 5.736 0.895 -0.5364 -0.1306 -0.0037 20620TIP3 H118434 5.891 5.690 0.936 -1.0958 0.0111 -0.7979 20620TIP3 H218435 6.004 5.671 0.837 0.0521 -0.2456 0.5335 20621TIP3 OH218436 1.848 0.341 10.125 -0.3559 0.5149 0.0648 20621TIP3 H118437 1.889 0.408 10.180 -0.4215 0.2649 0.4158 20621TIP3 H218438 1.891 0.351 10.039 0.0196 0.6482 0.2669 20622TIP3 OH218439 1.390 7.160 2.994 0.0228 0.2615 -0.2600 20622TIP3 H118440 1.301 7.169 3.028 0.2026 1.5971 -0.0818 20622TIP3 H218441 1.438 7.233 3.034 2.0971 -2.3330 2.3973 20623TIP3 OH218442 2.711 0.488 0.520 0.1417 0.0679 0.0786 20623TIP3 H118443 2.744 0.546 0.452 1.7250 -0.5031 0.3222 20623TIP3 H218444 2.644 0.539 0.565 0.6344 1.2482 -0.4849 20624TIP3 OH218445 6.862 2.207 2.149 0.2446 -0.0306 0.3498 20624TIP3 H118446 6.822 2.135 2.100 1.7926 -0.7004 -0.0135 20624TIP3 H218447 6.811 2.284 2.125 -0.9152 -0.8611 0.0639 20625TIP3 OH218448 4.404 4.838 2.212 -0.2607 0.2914 0.3656 20625TIP3 H118449 4.406 4.791 2.296 1.8561 -0.2579 0.0606 20625TIP3 H218450 4.486 4.814 2.169 -0.2999 2.2930 -0.9418 20626TIP3 OH218451 5.283 3.152 10.971 0.0089 0.4754 0.1938 20626TIP3 H118452 5.217 3.177 11.035 -0.7129 2.0635 -1.0978 20626TIP3 H218453 5.236 3.148 10.887 1.1146 -0.5838 -0.4206 20627TIP3 OH218454 5.344 1.069 12.377 -0.4080 0.3345 0.4624 20627TIP3 H118455 5.256 1.084 12.341 -0.8828 -0.4724 1.2336 20627TIP3 H218456 5.380 1.157 12.388 0.5076 0.6553 -3.5794 20628TIP3 OH218457 3.321 5.241 13.189 0.5325 0.0127 0.2286 20628TIP3 H118458 3.297 5.149 13.184 0.4323 0.0983 -1.0207 20628TIP3 H218459 3.403 5.247 13.140 0.1588 0.7110 -0.3263 20629TIP3 OH218460 0.803 6.695 4.201 -0.1763 0.0208 0.0808 20629TIP3 H118461 0.770 6.740 4.279 0.7122 1.9596 -0.6012 20629TIP3 H218462 0.742 6.720 4.132 -0.0434 -0.3786 -0.1801 20630TIP3 OH218463 10.069 2.257 10.500 -0.6937 -0.0262 -0.1963 20630TIP3 H118464 10.131 2.286 10.433 1.0103 1.3832 1.8219 20630TIP3 H218465 10.039 2.338 10.541 -1.7959 -0.8388 0.6545 20631TIP3 OH218466 3.077 0.472 2.490 -0.4210 0.2550 0.1457 20631TIP3 H118467 3.104 0.444 2.577 -0.7214 -0.3520 0.0491 20631TIP3 H218468 3.020 0.547 2.505 0.9129 1.2617 0.3767 20632TIP3 OH218469 10.750 7.275 0.613 0.5461 0.2966 -0.1055 20632TIP3 H118470 10.789 7.233 0.690 0.5113 1.0012 0.3144 20632TIP3 H218471 10.801 7.242 0.539 1.3541 0.5030 0.3404 20633TIP3 OH218472 10.686 7.606 12.205 -0.2578 -0.0027 0.0142 20633TIP3 H118473 10.777 7.623 12.181 -0.1996 0.3634 0.4709 20633TIP3 H218474 10.664 7.677 12.265 -0.6984 -0.3596 0.2798 20634TIP3 OH218475 9.974 2.281 11.076 -0.2278 -0.4566 -0.3085 20634TIP3 H118476 9.991 2.362 11.028 0.3200 -0.9921 -1.0392 20634TIP3 H218477 10.060 2.253 11.107 -0.2736 -1.2368 -0.8561 20635TIP3 OH218478 2.593 9.362 4.101 0.5360 -0.1775 -0.6374 20635TIP3 H118479 2.544 9.410 4.168 -1.2222 -1.9002 -0.5954 20635TIP3 H218480 2.672 9.414 4.087 -0.4039 1.7214 0.6955 20636TIP3 OH218481 1.144 10.660 13.027 0.1108 -0.0812 -0.0991 20636TIP3 H118482 1.176 10.682 12.940 -0.3575 0.3685 -0.1604 20636TIP3 H218483 1.134 10.744 13.072 1.2537 -0.3513 0.7271 20637TIP3 OH218484 4.597 1.326 10.754 -0.7059 -0.1760 -0.0059 20637TIP3 H118485 4.606 1.282 10.838 -1.5559 -1.0260 -0.3434 20637TIP3 H218486 4.556 1.261 10.697 -0.2620 0.4306 -1.0429 20638TIP3 OH218487 2.786 9.888 3.681 -0.6441 -0.0740 -0.0462 20638TIP3 H118488 2.793 9.793 3.668 -0.7960 -0.3735 1.7823 20638TIP3 H218489 2.707 9.913 3.632 -0.3504 -0.8014 -0.9147 20639TIP3 OH218490 6.211 9.576 12.159 -0.3786 -0.2032 -0.1318 20639TIP3 H118491 6.181 9.595 12.247 2.2472 2.0276 0.4386 20639TIP3 H218492 6.165 9.638 12.103 -0.8100 -0.4943 -0.1049 20640TIP3 OH218493 5.815 9.893 9.678 -0.5007 0.3899 0.0003 20640TIP3 H118494 5.760 9.856 9.747 -0.9488 0.3828 -0.3532 20640TIP3 H218495 5.889 9.833 9.670 -1.9976 -1.3740 -1.6745 20641TIP3 OH218496 11.187 3.526 0.749 0.4434 0.4344 -0.4289 20641TIP3 H118497 11.119 3.552 0.811 1.9765 0.3428 1.3493 20641TIP3 H218498 11.173 3.433 0.736 0.9538 0.1564 0.8906 20642TIP3 OH218499 9.207 6.526 3.258 -0.0825 -0.0149 0.3587 20642TIP3 H118500 9.225 6.490 3.345 -0.3575 -0.1160 0.3726 20642TIP3 H218501 9.258 6.607 3.255 2.2182 -1.3960 -0.4207 20643TIP3 OH218502 11.526 1.929 9.534 -0.4796 0.1982 0.2171 20643TIP3 H118503 11.578 2.000 9.498 -1.7776 0.4906 -1.1783 20643TIP3 H218504 11.589 1.861 9.555 0.4644 0.4787 -1.5368 20644TIP3 OH218505 6.623 6.887 10.702 0.4771 0.5492 0.0722 20644TIP3 H118506 6.561 6.888 10.629 0.7363 -0.4065 -0.1662 20644TIP3 H218507 6.572 6.856 10.777 1.0181 -1.8257 -0.4788 20645TIP3 OH218508 7.684 9.031 9.085 -0.5430 -0.2486 -0.3324 20645TIP3 H118509 7.775 9.001 9.081 -0.3237 0.1269 1.0561 20645TIP3 H218510 7.641 8.988 9.012 1.2893 1.5009 -2.6218 20646TIP3 OH218511 8.052 3.154 9.226 0.5251 0.0165 -0.4763 20646TIP3 H118512 8.127 3.094 9.217 0.7050 0.3206 -1.0318 20646TIP3 H218513 8.090 3.235 9.260 -0.0005 -0.7850 2.3038 20647TIP3 OH218514 8.722 8.113 1.460 -0.5771 0.6373 0.1635 20647TIP3 H118515 8.664 8.145 1.529 -1.9955 -0.1937 -0.6087 20647TIP3 H218516 8.694 8.023 1.444 1.6072 -0.1635 0.4617 20648TIP3 OH218517 6.968 11.654 2.747 -0.3135 -0.5473 0.0982 20648TIP3 H118518 6.978 11.685 2.657 -1.2225 -0.3512 0.0561 20648TIP3 H218519 6.956 11.734 2.798 -0.9297 -0.7137 0.2278 20649TIP3 OH218520 5.493 10.271 10.878 -0.5376 -0.3709 0.3372 20649TIP3 H118521 5.453 10.355 10.854 -1.4549 -0.9839 -0.3971 20649TIP3 H218522 5.433 10.234 10.943 0.3119 -0.0976 1.3005 20650TIP3 OH218523 2.767 5.596 12.305 0.1038 -0.4972 -0.8364 20650TIP3 H118524 2.757 5.511 12.348 -0.7115 -0.5520 -1.1083 20650TIP3 H218525 2.861 5.609 12.299 0.2857 -2.1227 -2.1850 20651TIP3 OH218526 4.365 8.451 9.513 0.5399 -0.0096 -0.2172 20651TIP3 H118527 4.286 8.467 9.564 0.3753 1.0864 -0.7847 20651TIP3 H218528 4.429 8.418 9.577 -0.5004 -1.3934 0.1555 20652TIP3 OH218529 9.069 0.051 0.388 -0.7306 -0.0907 -0.1235 20652TIP3 H118530 9.135 -0.019 0.389 1.0608 1.4909 -0.3009 20652TIP3 H218531 9.001 0.019 0.329 0.7744 -1.0678 -1.4065 20653TIP3 OH218532 10.199 10.622 10.657 -0.0237 -0.5966 -0.1365 20653TIP3 H118533 10.137 10.626 10.584 -1.0999 0.8922 0.7985 20653TIP3 H218534 10.184 10.535 10.695 -0.7207 -0.7032 -0.6244 20654TIP3 OH218535 11.799 0.364 10.271 0.5077 -0.0988 -0.0005 20654TIP3 H118536 11.784 0.397 10.182 0.3920 -2.0501 -0.7521 20654TIP3 H218537 11.749 0.424 10.327 -1.4998 -0.2623 -1.4858 20655TIP3 OH218538 6.349 2.558 9.474 0.4651 0.3666 -0.7974 20655TIP3 H118539 6.418 2.513 9.522 -0.5511 -0.5603 -0.1593 20655TIP3 H218540 6.318 2.494 9.411 0.6822 1.0314 -1.5942 20656TIP3 OH218541 0.228 1.559 0.067 -0.2391 0.3854 -0.7845 20656TIP3 H118542 0.165 1.508 0.015 2.3689 -0.3863 -3.4486 20656TIP3 H218543 0.252 1.632 0.011 3.7939 -1.2732 -1.5106 20657TIP3 OH218544 0.573 5.798 10.308 0.1489 0.2544 -0.0675 20657TIP3 H118545 0.555 5.759 10.222 -0.1431 -0.9219 0.5000 20657TIP3 H218546 0.488 5.798 10.353 -0.1527 2.8337 -0.5050 20658TIP3 OH218547 1.234 4.995 9.119 0.1878 -0.1690 -0.2579 20658TIP3 H118548 1.176 4.975 9.193 0.0241 -0.8990 -0.5715 20658TIP3 H218549 1.263 5.084 9.135 2.5366 -1.2590 2.3034 20659TIP3 OH218550 2.634 7.173 11.399 0.0358 -0.6121 0.7693 20659TIP3 H118551 2.690 7.203 11.471 0.8509 0.1426 -0.1261 20659TIP3 H218552 2.692 7.177 11.322 -1.6478 1.7922 -0.5038 20660TIP3 OH218553 9.744 8.955 1.585 -0.0688 0.0947 0.0971 20660TIP3 H118554 9.811 8.995 1.529 0.5263 0.7987 1.2643 20660TIP3 H218555 9.711 8.881 1.535 2.3201 -0.9105 -0.1268 20661TIP3 OH218556 1.054 10.529 9.420 -0.0180 -0.1787 0.1279 20661TIP3 H118557 1.067 10.585 9.343 1.2283 -0.0262 0.4170 20661TIP3 H218558 0.992 10.576 9.474 1.0157 0.9582 0.3666 20662TIP3 OH218559 6.726 11.370 4.084 0.6285 -0.4644 0.1371 20662TIP3 H118560 6.738 11.276 4.066 -1.0444 -0.5466 -0.7511 20662TIP3 H218561 6.684 11.372 4.170 0.8071 -0.5220 0.2260 20663TIP3 OH218562 3.382 5.990 10.420 -0.1701 -0.0011 0.4164 20663TIP3 H118563 3.363 5.921 10.356 -0.9019 -0.7669 1.4165 20663TIP3 H218564 3.340 6.068 10.385 0.5135 -0.0936 -0.6474 20664TIP3 OH218565 4.287 3.764 3.703 0.0920 -0.3496 -0.1976 20664TIP3 H118566 4.202 3.766 3.660 -0.3031 -0.3907 0.5696 20664TIP3 H218567 4.315 3.856 3.707 1.1476 -0.4968 -2.4756 20665TIP3 OH218568 4.138 0.067 12.219 -0.0499 0.3079 -0.1415 20665TIP3 H118569 4.129 -0.016 12.266 -1.2415 0.8087 0.5926 20665TIP3 H218570 4.189 0.047 12.141 0.1243 -0.9998 0.2999 20666TIP3 OH218571 5.417 3.870 4.549 -0.5257 1.0700 -0.2672 20666TIP3 H118572 5.432 3.944 4.490 -1.2419 0.6529 -0.9929 20666TIP3 H218573 5.349 3.818 4.506 -0.9714 0.6774 0.8619 20667TIP3 OH218574 4.876 11.399 4.010 0.0263 -0.1715 -0.3775 20667TIP3 H118575 4.879 11.493 4.027 1.2698 0.0305 -1.5656 20667TIP3 H218576 4.855 11.391 3.917 -1.6274 -1.1321 0.0294 20668TIP3 OH218577 9.085 2.883 0.988 -0.4605 -0.4083 0.2495 20668TIP3 H118578 9.058 2.863 1.077 -0.5171 -2.1912 -0.1265 20668TIP3 H218579 9.150 2.953 0.997 -0.8128 -0.2448 1.6437 20669TIP3 OH218580 1.457 7.481 10.452 0.2251 0.6015 -0.2581 20669TIP3 H118581 1.362 7.474 10.448 0.1534 -1.4414 2.0993 20669TIP3 H218582 1.488 7.437 10.373 -0.8287 -2.1135 0.7395 20670TIP3 OH218583 2.102 4.251 1.571 -0.2122 -0.3463 0.4777 20670TIP3 H118584 2.010 4.239 1.548 -0.4877 1.2228 0.6975 20670TIP3 H218585 2.127 4.332 1.527 1.2503 -1.0671 -0.0896 20671TIP3 OH218586 10.212 7.656 1.354 -0.0246 0.3651 0.0377 20671TIP3 H118587 10.252 7.628 1.436 3.4709 -0.4368 -1.7524 20671TIP3 H218588 10.209 7.577 1.300 -0.6016 1.2012 -1.1923 20672TIP3 OH218589 10.825 6.974 1.333 0.4462 0.2345 -0.5763 20672TIP3 H118590 10.755 6.978 1.268 -0.9817 0.4513 0.9244 20672TIP3 H218591 10.860 7.063 1.336 0.2972 0.3032 -0.8080 20673TIP3 OH218592 11.614 8.379 11.155 -0.1878 0.7598 -0.5607 20673TIP3 H118593 11.573 8.303 11.115 -0.8251 0.7884 0.0227 20673TIP3 H218594 11.697 8.389 11.109 0.8215 -1.4413 0.6224 20674TIP3 OH218595 6.436 7.689 10.696 -0.1909 -0.0830 -0.2757 20674TIP3 H118596 6.466 7.613 10.646 0.2621 -0.4555 0.5436 20674TIP3 H218597 6.409 7.654 10.781 -1.0039 0.5306 -0.2661 20675TIP3 OH218598 0.073 6.123 12.386 0.1646 0.2498 -0.0367 20675TIP3 H118599 0.050 6.095 12.297 1.6449 -0.0372 -0.3538 20675TIP3 H218600 0.097 6.043 12.432 -1.7894 0.2254 1.0467 20676TIP3 OH218601 11.283 11.553 4.420 -0.1993 0.6757 0.6686 20676TIP3 H118602 11.311 11.561 4.511 -0.3576 3.2786 0.5496 20676TIP3 H218603 11.353 11.594 4.369 1.1391 -2.8729 -0.7495 20677TIP3 OH218604 2.833 6.891 10.056 -0.1975 -0.0369 -0.4781 20677TIP3 H118605 2.815 6.896 9.963 -0.7396 1.5329 -0.3176 20677TIP3 H218606 2.924 6.919 10.065 -0.1989 -0.0189 -0.5249 20678TIP3 OH218607 8.885 3.767 3.058 0.2422 -0.0321 0.1162 20678TIP3 H118608 8.941 3.759 2.981 -0.1201 0.6389 -0.2231 20678TIP3 H218609 8.797 3.777 3.023 0.1570 1.0506 0.5776 20679TIP3 OH218610 4.322 0.590 4.587 -0.3466 -0.0233 0.1124 20679TIP3 H118611 4.310 0.680 4.619 0.9430 1.4124 -3.0169 20679TIP3 H218612 4.411 0.567 4.614 0.2591 0.6844 -1.1725 20680TIP3 OH218613 1.707 1.650 12.451 -0.0944 -0.1412 0.2514 20680TIP3 H118614 1.668 1.703 12.521 -1.0811 -0.8775 0.2893 20680TIP3 H218615 1.726 1.713 12.381 -2.4869 0.1386 -0.2336 20681TIP3 OH218616 5.268 5.326 4.972 0.1171 0.4842 -0.5730 20681TIP3 H118617 5.363 5.329 4.987 0.4264 -1.0431 -1.8870 20681TIP3 H218618 5.229 5.353 5.055 1.7062 -0.6583 0.5938 20682TIP3 OH218619 10.678 2.232 12.930 0.0645 0.3977 0.0148 20682TIP3 H118620 10.665 2.195 12.842 1.1496 0.1628 -0.0560 20682TIP3 H218621 10.727 2.312 12.915 1.6381 -0.4389 0.5105 20683TIP3 OH218622 9.454 9.150 1.651 -0.0303 0.5822 -0.0706 20683TIP3 H118623 9.507 9.221 1.616 2.4823 -1.1532 -0.0714 20683TIP3 H218624 9.415 9.108 1.575 0.1331 0.7366 -0.2393 20684TIP3 OH218625 10.052 6.838 0.812 -0.5058 0.1206 -0.3284 20684TIP3 H118626 10.111 6.912 0.799 0.3769 -0.5708 -0.3318 20684TIP3 H218627 9.966 6.878 0.824 -0.0968 1.1274 -0.6584 20685TIP3 OH218628 5.733 6.742 0.179 -0.1170 0.0525 0.2978 20685TIP3 H118629 5.684 6.807 0.230 0.5672 2.4410 -1.9141 20685TIP3 H218630 5.821 6.779 0.170 0.5563 -1.6045 -0.3360 20686TIP3 OH218631 11.349 7.318 0.792 0.3399 0.1484 0.5605 20686TIP3 H118632 11.437 7.333 0.827 0.2302 0.2837 0.7769 20686TIP3 H218633 11.364 7.294 0.701 0.6353 -0.3906 0.7480 20687TIP3 OH218634 6.171 7.036 1.597 0.0363 0.0081 -0.2480 20687TIP3 H118635 6.140 7.118 1.635 -0.0747 0.0123 -0.3485 20687TIP3 H218636 6.112 6.969 1.632 -0.1715 0.0344 -0.5477 20688TIP3 OH218637 10.251 0.089 12.682 -0.5835 -0.0311 0.4681 20688TIP3 H118638 10.186 0.055 12.744 0.7309 -1.0205 1.3601 20688TIP3 H218639 10.263 0.020 12.618 -1.1816 0.5827 -0.3264 20689TIP3 OH218640 7.092 4.450 9.513 0.3537 -0.4315 -0.7907 20689TIP3 H118641 7.150 4.516 9.550 -0.4197 -0.0420 -0.2434 20689TIP3 H218642 7.149 4.376 9.492 0.7510 -0.9918 1.9416 20690TIP3 OH218643 2.681 8.239 10.815 -0.0707 0.1926 0.0200 20690TIP3 H118644 2.739 8.234 10.892 -1.0561 -0.3389 0.7398 20690TIP3 H218645 2.740 8.262 10.743 0.7640 1.4984 1.0589 20691TIP3 OH218646 10.769 2.434 10.634 -0.6082 0.3787 0.6251 20691TIP3 H118647 10.703 2.391 10.689 0.1765 -0.8627 0.6151 20691TIP3 H218648 10.779 2.376 10.559 -1.2482 1.7789 -0.5955 20692TIP3 OH218649 0.619 10.980 2.820 0.5270 -0.2718 0.0535 20692TIP3 H118650 0.598 10.926 2.744 -1.9951 2.4949 -1.4485 20692TIP3 H218651 0.704 10.947 2.850 0.9204 -2.5178 -2.9940 20693TIP3 OH218652 9.133 10.742 4.352 -0.1703 0.1312 0.8102 20693TIP3 H118653 9.091 10.768 4.434 0.8512 -3.8139 2.8489 20693TIP3 H218654 9.071 10.682 4.311 0.2872 0.2930 -0.1465 20694TIP3 OH218655 7.998 4.917 2.024 -0.1749 0.0104 0.3189 20694TIP3 H118656 7.946 4.883 1.951 0.9446 0.6450 -0.8138 20694TIP3 H218657 8.070 4.854 2.033 -0.0543 0.1822 0.5587 20695TIP3 OH218658 8.801 4.441 9.624 1.0348 0.4072 0.2013 20695TIP3 H118659 8.881 4.447 9.572 0.8615 -0.4122 -0.1811 20695TIP3 H218660 8.732 4.424 9.560 0.8016 -0.4915 0.6763 20696TIP3 OH218661 2.097 3.720 3.969 -0.1190 -0.0308 0.3846 20696TIP3 H118662 2.167 3.777 4.000 0.1656 0.5267 -1.2086 20696TIP3 H218663 2.058 3.685 4.049 -0.6552 2.7803 1.4877 20697TIP3 OH218664 8.838 2.124 2.857 0.4017 0.4211 -0.1286 20697TIP3 H118665 8.753 2.111 2.817 0.2236 -0.9800 0.6275 20697TIP3 H218666 8.830 2.206 2.905 -0.9650 -0.3127 0.9759 20698TIP3 OH218667 2.206 2.439 12.399 0.1332 -0.4207 -0.2287 20698TIP3 H118668 2.211 2.348 12.428 1.4722 -0.1869 0.3584 20698TIP3 H218669 2.236 2.490 12.475 -1.4698 0.5901 -0.2244 20699TIP3 OH218670 2.247 11.579 1.365 -0.0851 0.3181 -0.4174 20699TIP3 H118671 2.210 11.546 1.447 0.9394 1.6058 0.5966 20699TIP3 H218672 2.171 11.614 1.317 -0.5099 0.9009 0.6440 20700TIP3 OH218673 5.783 7.170 12.016 -0.2609 0.1179 0.3304 20700TIP3 H118674 5.785 7.210 12.103 -0.5277 1.3038 -0.1768 20700TIP3 H218675 5.690 7.168 11.993 -0.1554 0.3414 -0.1406 20701TIP3 OH218676 6.053 2.816 3.946 0.1748 0.4417 0.0271 20701TIP3 H118677 6.099 2.900 3.951 -0.9950 1.0145 2.8290 20701TIP3 H218678 5.985 2.830 3.880 0.3101 1.5214 0.1032 20702TIP3 OH218679 0.483 9.845 0.493 0.5307 0.5837 0.0060 20702TIP3 H118680 0.481 9.817 0.585 -1.6083 1.5782 0.3126 20702TIP3 H218681 0.554 9.909 0.489 2.3492 -1.2753 0.3291 20703TIP3 OH218682 3.876 0.652 3.315 0.0502 -0.2825 0.5157 20703TIP3 H118683 3.958 0.624 3.273 0.3405 0.0076 0.8768 20703TIP3 H218684 3.885 0.621 3.406 -0.1052 0.0242 0.6358 20704TIP3 OH218685 9.368 7.086 10.685 -0.1933 -0.2546 -0.0584 20704TIP3 H118686 9.359 7.178 10.711 -0.5507 -1.1709 3.6589 20704TIP3 H218687 9.462 7.070 10.682 -0.1403 0.0336 0.0978 20705TIP3 OH218688 1.174 8.618 4.260 -0.0452 0.5875 0.4981 20705TIP3 H118689 1.239 8.566 4.307 -1.6325 -1.0701 0.9758 20705TIP3 H218690 1.093 8.566 4.265 -1.0970 1.9469 -1.1784 20706TIP3 OH218691 2.415 2.748 3.336 0.1556 -0.0697 0.1313 20706TIP3 H118692 2.469 2.683 3.380 -1.6864 -0.4406 1.9997 20706TIP3 H218693 2.451 2.832 3.363 -1.5202 -0.2470 3.3866 20707TIP3 OH218694 5.375 5.505 2.479 -0.5736 0.0799 -0.2968 20707TIP3 H118695 5.391 5.443 2.550 2.2939 0.1949 -0.7219 20707TIP3 H218696 5.380 5.591 2.520 -1.1632 0.1090 -0.2780 20708TIP3 OH218697 10.526 8.274 9.342 0.4170 0.2556 -0.3817 20708TIP3 H118698 10.524 8.368 9.325 -0.5630 -0.0279 -2.0693 20708TIP3 H218699 10.445 8.241 9.303 1.8236 -1.6131 -1.9184 20709TIP3 OH218700 2.478 5.388 3.447 -0.2636 0.3939 -0.0597 20709TIP3 H118701 2.546 5.391 3.514 -1.6697 -0.8422 1.5147 20709TIP3 H218702 2.438 5.475 3.449 0.5458 0.7796 -0.2354 20710TIP3 OH218703 0.721 0.189 7.801 -0.3498 0.0819 0.0096 20710TIP3 H118704 0.647 0.136 7.772 -0.5863 0.6450 -0.4063 20710TIP3 H218705 0.768 0.131 7.862 -0.2610 -0.8351 -0.9000 20711TIP3 OH218706 11.676 7.269 3.102 0.3406 -0.2706 0.2297 20711TIP3 H118707 11.604 7.330 3.083 1.2525 0.0908 -2.5916 20711TIP3 H218708 11.634 7.194 3.144 -1.5075 0.4045 -0.3079 20712TIP3 OH218709 7.155 11.505 9.065 0.6439 0.1920 -0.2479 20712TIP3 H118710 7.151 11.540 8.976 -1.2989 1.6500 0.3530 20712TIP3 H218711 7.067 11.473 9.082 1.8289 -3.5080 -0.0653 20713TIP3 OH218712 0.056 5.080 0.737 -0.1473 0.7842 -0.3567 20713TIP3 H118713 0.052 4.988 0.763 -0.3322 0.4943 -1.4053 20713TIP3 H218714 -0.008 5.123 0.794 0.0502 0.2998 0.2481 20714TIP3 OH218715 2.056 7.851 12.857 0.4340 0.2193 -0.3354 20714TIP3 H118716 1.964 7.825 12.842 0.0574 1.6191 -0.5466 20714TIP3 H218717 2.054 7.946 12.856 2.1776 0.2795 -2.0518 20715TIP3 OH218718 9.965 7.722 12.125 -0.1710 0.1868 0.0814 20715TIP3 H118719 9.885 7.675 12.146 0.6036 -2.6263 -2.6736 20715TIP3 H218720 10.032 7.681 12.180 -0.1037 0.6341 0.3410 20716TIP3 OH218721 5.229 3.119 12.065 -0.6344 0.5594 0.4725 20716TIP3 H118722 5.266 3.182 12.002 1.1127 0.6161 1.4695 20716TIP3 H218723 5.213 3.040 12.014 3.0498 -0.2381 0.2899 20717TIP3 OH218724 10.776 1.169 3.256 0.5892 0.1363 0.1681 20717TIP3 H118725 10.751 1.116 3.180 1.6149 -0.0740 -0.0453 20717TIP3 H218726 10.750 1.117 3.332 2.8361 -1.4001 -0.0073 20718TIP3 OH218727 1.906 6.262 3.341 -0.0955 -0.4811 -0.2216 20718TIP3 H118728 1.897 6.287 3.433 -0.6146 -1.1288 -0.0878 20718TIP3 H218729 1.824 6.217 3.320 0.4800 -1.3538 -0.6723 20719TIP3 OH218730 3.689 6.000 12.576 -0.6070 0.6119 -0.3610 20719TIP3 H118731 3.705 5.908 12.597 -1.3044 0.5279 -0.1743 20719TIP3 H218732 3.665 6.039 12.660 -1.5718 0.6849 -0.6690 20720TIP3 OH218733 6.880 3.980 9.246 0.3759 0.0033 -0.4894 20720TIP3 H118734 6.806 4.040 9.248 -1.9060 -2.5275 -1.8846 20720TIP3 H218735 6.883 3.947 9.156 1.8340 -1.5829 0.0698 20721TIP3 OH218736 10.026 3.138 2.645 0.2349 0.5495 -0.2224 20721TIP3 H118737 10.026 3.064 2.706 1.1123 0.1939 -0.6341 20721TIP3 H218738 10.013 3.215 2.700 -1.0587 0.0664 0.1722 20722TIP3 OH218739 1.744 1.443 3.125 0.1206 -0.2739 -0.0604 20722TIP3 H118740 1.825 1.492 3.140 0.4289 -0.3876 -1.2356 20722TIP3 H218741 1.675 1.510 3.126 0.3945 0.0200 -0.4347 20723TIP3 OH218742 10.954 4.339 11.730 -0.1055 0.1242 0.3193 20723TIP3 H118743 10.976 4.254 11.691 -0.8308 -0.1288 0.4397 20723TIP3 H218744 10.870 4.323 11.775 -0.8799 1.2115 -0.6982 20724TIP3 OH218745 8.936 3.424 10.473 0.2065 -0.6321 0.6465 20724TIP3 H118746 8.865 3.429 10.537 -0.0392 -1.5184 0.4457 20724TIP3 H218747 9.012 3.394 10.524 0.7550 1.3157 1.0927 20725TIP3 OH218748 6.318 3.025 0.882 0.0520 0.0966 -0.4522 20725TIP3 H118749 6.402 3.047 0.842 0.3033 -0.4967 -0.2723 20725TIP3 H218750 6.337 3.020 0.976 -0.0964 -0.3987 -0.4426 20726TIP3 OH218751 1.300 10.651 3.325 -0.2953 0.0081 0.0771 20726TIP3 H118752 1.324 10.692 3.242 -0.9005 0.4865 0.1269 20726TIP3 H218753 1.317 10.558 3.312 1.4515 0.3057 0.0815 20727TIP3 OH218754 7.832 3.041 2.675 0.2055 -0.5057 -0.1006 20727TIP3 H118755 7.843 3.135 2.661 1.4173 -0.8970 -2.1579 20727TIP3 H218756 7.738 3.029 2.688 -0.0385 0.9127 -0.4731 20728TIP3 OH218757 2.687 1.198 9.753 -0.0289 0.2798 -0.6552 20728TIP3 H118758 2.752 1.182 9.685 -2.0277 -0.9321 -2.4242 20728TIP3 H218759 2.720 1.151 9.830 0.7304 -1.1334 -1.8002 20729TIP3 OH218760 0.696 10.838 9.817 -0.1551 0.4574 -0.3723 20729TIP3 H118761 0.603 10.820 9.831 -0.0511 -0.4480 -0.7918 20729TIP3 H218762 0.734 10.838 9.905 -0.5533 0.9227 -0.1916 20730TIP3 OH218763 11.644 8.972 9.849 0.4973 0.1377 -0.2248 20730TIP3 H118764 11.554 8.977 9.818 -0.5563 -1.0257 2.3172 20730TIP3 H218765 11.678 9.061 9.837 -1.6213 1.1181 0.4351 20731TIP3 OH218766 9.485 7.421 9.542 0.1964 -0.2438 -0.3920 20731TIP3 H118767 9.529 7.503 9.519 0.4941 -0.2806 0.0377 20731TIP3 H218768 9.410 7.417 9.483 -0.8655 1.2310 0.7667 20732TIP3 OH218769 6.175 6.342 9.908 -0.2180 -0.3118 -0.3322 20732TIP3 H118770 6.211 6.269 9.857 1.6443 -0.2748 0.8230 20732TIP3 H218771 6.141 6.402 9.843 -1.8872 -2.2158 -1.3174 20733TIP3 OH218772 8.296 4.163 3.330 0.2447 -0.2264 0.5207 20733TIP3 H118773 8.383 4.193 3.359 0.6909 -0.5208 -0.4718 20733TIP3 H218774 8.255 4.241 3.292 0.1370 -0.1229 0.8503 20734TIP3 OH218775 3.642 8.134 3.142 -0.1255 0.5499 0.4253 20734TIP3 H118776 3.692 8.211 3.112 1.1235 -0.4939 -0.2937 20734TIP3 H218777 3.575 8.122 3.076 0.3824 0.3780 -0.0710 20735TIP3 OH218778 1.254 5.955 11.466 0.1460 -0.3315 -0.1054 20735TIP3 H118779 1.191 5.886 11.490 -0.7948 0.7751 0.7234 20735TIP3 H218780 1.311 5.963 11.542 1.5310 -1.5248 -0.9625 20736TIP3 OH218781 5.885 4.652 12.146 0.1404 -0.0885 -0.2631 20736TIP3 H118782 5.810 4.651 12.206 -0.2680 -1.9433 -0.7237 20736TIP3 H218783 5.960 4.671 12.201 -0.4886 0.4187 0.4430 20737TIP3 OH218784 10.584 9.744 2.015 0.2875 0.3443 0.1861 20737TIP3 H118785 10.664 9.753 2.067 1.0784 0.0763 -0.9516 20737TIP3 H218786 10.588 9.817 1.952 -0.4932 0.4753 0.2690 20738TIP3 OH218787 -0.019 6.293 3.259 -0.3074 -0.0407 -0.4069 20738TIP3 H118788 -0.032 6.210 3.212 0.2077 -0.6644 0.5466 20738TIP3 H218789 0.074 6.313 3.249 -0.4468 0.4885 -0.7182 20739TIP3 OH218790 6.343 6.641 12.834 -0.2923 0.4315 -0.1745 20739TIP3 H118791 6.275 6.665 12.772 -0.3205 0.2640 -0.2097 20739TIP3 H218792 6.398 6.579 12.786 -1.3327 -1.1149 0.5283 20740TIP3 OH218793 5.932 5.793 3.933 -0.6143 -0.1675 0.7842 20740TIP3 H118794 5.892 5.835 3.857 -1.1349 0.3062 1.3030 20740TIP3 H218795 5.940 5.864 3.997 0.0090 -0.5120 1.0953 20741TIP3 OH218796 8.615 6.470 2.271 0.4653 -0.4344 0.0629 20741TIP3 H118797 8.605 6.397 2.210 -3.0355 2.3289 -3.2402 20741TIP3 H218798 8.705 6.499 2.259 0.4774 -1.2631 -2.3842 20742TIP3 OH218799 1.298 3.335 3.420 0.1419 -0.0868 -0.7088 20742TIP3 H118800 1.387 3.345 3.453 -0.5925 0.3224 1.2918 20742TIP3 H218801 1.294 3.394 3.345 2.0946 -1.5616 -2.0663 20743TIP3 OH218802 9.126 3.369 2.809 0.9795 -0.3278 0.9283 20743TIP3 H118803 9.193 3.375 2.741 0.9621 -0.5837 0.8884 20743TIP3 H218804 9.157 3.300 2.868 1.6122 0.7188 1.8642 20744TIP3 OH218805 10.039 5.792 11.915 0.1297 -0.4729 0.3304 20744TIP3 H118806 10.014 5.752 11.998 -0.1191 -1.9962 -0.4402 20744TIP3 H218807 10.131 5.815 11.927 -0.0686 -0.1073 1.2355 20745TIP3 OH218808 10.468 1.281 3.286 -0.0616 -0.0104 -1.1312 20745TIP3 H118809 10.550 1.319 3.255 0.7869 0.8112 1.7302 20745TIP3 H218810 10.423 1.354 3.331 -0.1113 -1.4371 1.3328 20746TIP3 OH218811 7.274 8.538 12.639 -0.0056 -0.0037 -0.6287 20746TIP3 H118812 7.245 8.617 12.593 -1.9406 0.2049 0.7837 20746TIP3 H218813 7.206 8.473 12.620 -0.2090 -0.2697 0.8674 20747TIP3 OH218814 8.981 7.035 12.046 -0.4554 0.9349 -0.5145 20747TIP3 H118815 9.036 7.011 12.121 0.8638 1.3510 -1.3045 20747TIP3 H218816 8.893 7.046 12.083 -0.5586 -2.1035 0.3793 20748TIP3 OH218817 3.368 11.056 9.616 0.5364 0.1906 0.6336 20748TIP3 H118818 3.422 11.134 9.629 -0.0457 0.6004 0.6352 20748TIP3 H218819 3.423 10.984 9.646 0.0843 0.8621 3.3750 20749TIP3 OH218820 11.567 5.246 3.506 0.0596 -0.6560 0.1828 20749TIP3 H118821 11.558 5.190 3.429 -1.3513 0.0493 -0.1913 20749TIP3 H218822 11.518 5.201 3.574 0.9815 -1.0802 0.5927 20750TIP3 OH218823 5.602 7.824 10.811 0.4460 0.3689 0.3618 20750TIP3 H118824 5.693 7.821 10.839 0.5292 -1.9538 0.0653 20750TIP3 H218825 5.587 7.738 10.771 -0.8769 1.9146 -2.8121 20751TIP3 OH218826 7.826 5.163 12.992 0.2551 0.1631 -0.0486 20751TIP3 H118827 7.832 5.151 12.897 0.9117 3.0776 -0.4497 20751TIP3 H218828 7.785 5.249 13.003 -0.8260 -0.5698 2.3542 20752TIP3 OH218829 5.389 4.897 1.001 0.4940 0.4189 0.0110 20752TIP3 H118830 5.441 4.976 1.011 -1.2641 1.7303 -0.7065 20752TIP3 H218831 5.452 4.825 1.013 2.2752 1.8938 -0.0445 20753TIP3 OH218832 5.366 9.543 13.037 0.0694 0.1066 -0.3603 20753TIP3 H118833 5.363 9.596 13.117 -0.1530 -0.4261 -0.0080 20753TIP3 H218834 5.275 9.514 13.024 0.3542 -0.9831 0.0004 20754TIP3 OH218835 5.947 4.286 0.711 -0.4196 -0.3067 0.1919 20754TIP3 H118836 6.015 4.354 0.712 0.7581 -1.4010 -0.8109 20754TIP3 H218837 5.980 4.219 0.771 -0.1262 -1.2500 -0.9780 20755TIP3 OH218838 4.015 1.388 4.952 -0.0291 0.2399 -0.4538 20755TIP3 H118839 3.965 1.439 4.889 0.9172 2.1089 0.2089 20755TIP3 H218840 4.101 1.430 4.954 1.7305 -2.9727 -1.7115 20756TIP3 OH218841 7.608 8.301 4.281 0.1066 0.0784 0.0139 20756TIP3 H118842 7.541 8.353 4.236 -0.6714 0.1416 1.1831 20756TIP3 H218843 7.690 8.327 4.241 -0.5758 -0.1437 -1.6080 20757TIP3 OH218844 0.056 11.055 10.440 -0.4571 0.2770 -0.1148 20757TIP3 H118845 -0.017 11.066 10.378 1.0295 -0.9159 -2.2290 20757TIP3 H218846 0.130 11.098 10.397 0.3022 0.7720 1.6061 20758TIP3 OH218847 6.588 4.983 9.038 -0.1685 -0.1502 -0.1275 20758TIP3 H118848 6.553 4.998 9.126 1.3509 0.1540 0.4461 20758TIP3 H218849 6.626 5.067 9.012 0.2751 -0.5084 -0.6553 20759TIP3 OH218850 10.046 9.846 0.999 -0.0380 0.1927 0.0820 20759TIP3 H118851 10.019 9.792 1.073 0.8281 -0.7741 -0.2799 20759TIP3 H218852 10.086 9.785 0.937 -0.9978 0.9187 -1.3372 20760TIP3 OH218853 7.952 10.694 10.597 -0.1814 0.0828 -0.2834 20760TIP3 H118854 7.953 10.716 10.504 0.3705 1.3905 -0.0021 20760TIP3 H218855 8.036 10.653 10.613 -1.2471 -2.4907 -0.8265 20761TIP3 OH218856 3.533 8.317 8.998 0.9312 -0.1566 -0.3107 20761TIP3 H118857 3.461 8.253 9.002 0.8004 0.0341 0.4191 20761TIP3 H218858 3.498 8.395 9.039 2.2050 -0.6937 1.9391 20762TIP3 OH218859 5.504 5.086 11.005 -0.2748 0.2798 -0.2626 20762TIP3 H118860 5.493 5.086 10.910 -1.2347 0.0003 -0.1535 20762TIP3 H218861 5.422 5.122 11.039 -0.6640 -1.3017 0.5363 20763TIP3 OH218862 7.450 2.778 1.850 0.2569 -0.3990 -0.8229 20763TIP3 H118863 7.511 2.708 1.828 0.0211 -0.7895 -0.2538 20763TIP3 H218864 7.499 2.836 1.907 -0.3451 -1.5648 0.9876 20764TIP3 OH218865 3.080 2.914 3.337 0.1091 0.1264 0.0405 20764TIP3 H118866 3.038 2.975 3.398 -0.1484 0.8905 -0.8707 20764TIP3 H218867 3.037 2.931 3.253 -0.3483 -1.7078 -0.1410 20765TIP3 OH218868 4.451 3.558 4.781 -0.3308 -0.3974 -0.1687 20765TIP3 H118869 4.415 3.473 4.806 1.4072 -1.3468 -0.6997 20765TIP3 H218870 4.478 3.547 4.690 -0.7348 0.9710 -0.4847 20766TIP3 OH218871 9.149 3.318 12.788 -0.4767 -0.0518 -0.6035 20766TIP3 H118872 9.169 3.234 12.747 1.9412 -0.7201 1.6348 20766TIP3 H218873 9.199 3.382 12.737 2.0076 -0.7952 0.6844 20767TIP3 OH218874 3.702 6.375 9.526 0.3092 0.0331 0.4705 20767TIP3 H118875 3.630 6.377 9.463 -0.5436 0.0161 1.4157 20767TIP3 H218876 3.669 6.323 9.599 0.6309 1.4156 1.6599 20768TIP3 OH218877 2.651 4.010 1.195 -0.0576 0.2013 -0.5882 20768TIP3 H118878 2.735 4.022 1.150 -0.5609 2.1430 -1.1079 20768TIP3 H218879 2.624 4.099 1.218 -1.6789 -0.4511 0.1416 20769TIP3 OH218880 5.767 5.849 10.966 -0.2771 0.1791 -0.5584 20769TIP3 H118881 5.820 5.912 10.918 -1.2037 1.2531 -0.2104 20769TIP3 H218882 5.824 5.773 10.977 0.9646 1.0598 -0.7439 20770TIP3 OH218883 11.493 11.350 1.379 -0.0237 0.4176 0.2133 20770TIP3 H118884 11.492 11.432 1.429 0.5202 0.7408 -0.2899 20770TIP3 H218885 11.467 11.376 1.291 -0.0236 0.0197 0.0970 20771TIP3 OH218886 10.789 6.750 2.736 -0.4042 -0.2577 0.5121 20771TIP3 H118887 10.751 6.766 2.650 -0.6180 -1.3010 0.3992 20771TIP3 H218888 10.714 6.730 2.792 -0.1157 -1.5116 0.4772 20772TIP3 OH218889 6.752 1.283 3.519 -0.5848 -0.2997 -0.3225 20772TIP3 H118890 6.808 1.278 3.596 -1.3424 1.3322 0.3864 20772TIP3 H218891 6.778 1.208 3.465 1.9120 0.1272 0.1866 20773TIP3 OH218892 7.567 1.749 10.706 0.2383 0.2594 -0.0122 20773TIP3 H118893 7.513 1.824 10.682 -0.4201 -0.7660 -1.8527 20773TIP3 H218894 7.612 1.777 10.786 -0.4294 2.3854 -0.3295 20774TIP3 OH218895 2.980 9.111 8.726 -0.7384 -0.7550 -0.0324 20774TIP3 H118896 2.940 9.197 8.742 2.0127 0.6247 0.0961 20774TIP3 H218897 3.029 9.093 8.806 -0.1677 -1.7857 -0.5964 20775TIP3 OH218898 9.184 8.958 8.334 0.2444 -0.2449 -0.3935 20775TIP3 H118899 9.266 8.911 8.319 0.6070 -0.2519 1.4735 20775TIP3 H218900 9.139 8.908 8.402 -1.5692 -0.5183 -1.7140 20776TIP3 OH218901 10.245 5.614 10.941 0.1030 0.4075 -0.1097 20776TIP3 H118902 10.214 5.700 10.968 -0.4784 0.6209 -1.3909 20776TIP3 H218903 10.166 5.562 10.928 0.4649 -0.5601 1.3521 20777TIP3 OH218904 6.645 8.886 8.698 0.2606 -0.0264 -0.0127 20777TIP3 H118905 6.553 8.887 8.672 0.3361 -1.4986 -0.4544 20777TIP3 H218906 6.687 8.950 8.641 -0.2099 -0.5888 -1.0093 20778TIP3 OH218907 10.165 5.657 10.111 -0.4259 0.3495 0.4648 20778TIP3 H118908 10.195 5.610 10.188 -0.3807 0.2364 0.3777 20778TIP3 H218909 10.193 5.747 10.126 0.8148 0.0693 -0.0595 20779TIP3 OH218910 8.242 6.204 10.844 0.4174 -0.1069 0.2769 20779TIP3 H118911 8.221 6.147 10.917 -2.2968 1.1373 0.5932 20779TIP3 H218912 8.221 6.153 10.766 -1.4075 0.1728 0.5418 20780TIP3 OH218913 0.340 2.208 0.786 0.0512 0.5930 -0.4624 20780TIP3 H118914 0.405 2.275 0.807 3.1785 -2.1392 -0.4588 20780TIP3 H218915 0.290 2.197 0.867 0.4151 1.9369 -0.0322 20781TIP3 OH218916 7.882 11.648 9.870 0.0783 -0.3285 -0.1232 20781TIP3 H118917 7.850 11.562 9.896 -0.7415 -0.3076 -1.0046 20781TIP3 H218918 7.852 11.658 9.779 -0.5762 1.2252 0.2340 20782TIP3 OH218919 0.879 10.221 12.785 -0.0817 -0.2516 -0.2542 20782TIP3 H118920 0.845 10.243 12.871 0.6851 -1.3682 0.3728 20782TIP3 H218921 0.974 10.220 12.797 0.2270 2.3130 -1.8238 20783TIP3 OH218922 10.918 7.179 0.123 -0.1789 -0.1627 -0.0784 20783TIP3 H118923 10.884 7.117 0.059 -2.7817 0.3090 0.7248 20783TIP3 H218924 10.997 7.215 0.082 -1.1555 -0.6459 -2.5518 20784TIP3 OH218925 0.734 8.492 12.100 -0.0027 -0.2553 0.5903 20784TIP3 H118926 0.793 8.482 12.026 -1.1588 1.7663 -0.7101 20784TIP3 H218927 0.784 8.543 12.164 0.5474 -0.8749 0.6622 20785TIP3 OH218928 4.104 6.936 3.144 -0.3591 0.4424 -0.0031 20785TIP3 H118929 4.030 6.881 3.118 -0.6728 0.8557 -0.0045 20785TIP3 H218930 4.120 6.913 3.236 -0.2552 0.0930 -0.1083 20786TIP3 OH218931 10.981 3.406 10.340 0.2387 0.0929 -0.1982 20786TIP3 H118932 11.045 3.455 10.393 -1.0855 0.5151 1.1059 20786TIP3 H218933 10.932 3.474 10.295 1.0682 -0.2547 -1.6759 20787TIP3 OH218934 10.031 5.986 8.721 0.6681 -0.0738 0.1275 20787TIP3 H118935 10.021 5.995 8.626 -0.5285 -1.0589 0.1490 20787TIP3 H218936 10.125 5.971 8.734 0.7588 -0.4866 -0.9422 20788TIP3 OH218937 0.045 8.184 0.464 0.6724 0.5365 0.4752 20788TIP3 H118938 0.054 8.264 0.516 1.2076 0.9303 -0.2005 20788TIP3 H218939 0.117 8.128 0.492 1.2497 0.9430 -0.1610 20789TIP3 OH218940 10.649 9.430 8.216 -0.1471 0.3946 0.7902 20789TIP3 H118941 10.700 9.448 8.137 -0.9213 -2.5361 -0.5199 20789TIP3 H218942 10.559 9.450 8.192 -0.2637 0.4571 1.2747 20790TIP3 OH218943 6.377 2.460 4.270 0.8344 -0.1876 -0.3649 20790TIP3 H118944 6.446 2.463 4.204 1.2746 -0.4921 0.0727 20790TIP3 H218945 6.296 2.444 4.220 1.2434 -1.0415 -0.7837 20791TIP3 OH218946 3.672 2.503 0.884 -0.1774 -0.5083 -0.2426 20791TIP3 H118947 3.723 2.421 0.884 0.4167 -0.1594 0.5526 20791TIP3 H218948 3.739 2.572 0.886 -0.6370 -0.0440 1.9917 20792TIP3 OH218949 6.513 3.663 2.506 0.3037 -0.4674 0.1714 20792TIP3 H118950 6.493 3.754 2.485 -1.5222 -0.9288 -0.2261 20792TIP3 H218951 6.549 3.626 2.425 1.7702 0.0499 0.5451 20793TIP3 OH218952 6.156 6.204 11.973 -0.1031 -0.1320 0.1442 20793TIP3 H118953 6.102 6.181 12.049 1.3528 1.1273 1.6468 20793TIP3 H218954 6.160 6.124 11.922 -2.6092 -0.5316 0.4085 20794TIP3 OH218955 4.922 10.478 4.435 0.0186 0.1073 0.2446 20794TIP3 H118956 4.909 10.390 4.398 0.0683 0.5633 -0.8894 20794TIP3 H218957 4.921 10.536 4.359 2.0434 0.8728 0.7542 20795TIP3 OH218958 8.870 7.258 8.009 0.1848 -0.2015 0.3536 20795TIP3 H118959 8.868 7.346 8.047 -0.9317 0.3995 -0.9770 20795TIP3 H218960 8.795 7.257 7.949 -0.2445 -2.3077 0.8431 20796TIP3 OH218961 6.940 6.660 4.940 -0.2791 -0.5024 -0.3906 20796TIP3 H118962 6.902 6.657 4.852 1.7796 -0.2360 -1.3296 20796TIP3 H218963 7.029 6.691 4.927 0.7338 -2.3514 1.5977 20797TIP3 OH218964 10.802 7.213 12.444 0.2995 -0.2235 0.0457 20797TIP3 H118965 10.709 7.231 12.433 0.1611 -1.1780 -0.4225 20797TIP3 H218966 10.846 7.283 12.397 -0.1861 0.1576 0.1581 20798TIP3 OH218967 3.400 6.778 9.440 0.3243 0.0128 -0.0297 20798TIP3 H118968 3.313 6.793 9.477 -0.0678 -2.2640 0.1479 20798TIP3 H218969 3.456 6.766 9.517 0.1461 -1.5453 -0.1089 20799TIP3 OH218970 6.123 9.433 4.013 -0.7574 0.3610 0.4500 20799TIP3 H118971 6.201 9.392 4.050 -0.4780 -0.2161 -0.7173 20799TIP3 H218972 6.052 9.410 4.074 -0.1189 0.4531 1.2386 20800TIP3 OH218973 8.855 4.121 2.749 0.1746 0.1172 -0.7173 20800TIP3 H118974 8.928 4.064 2.725 1.4183 1.6887 -0.8280 20800TIP3 H218975 8.894 4.186 2.807 -1.0037 1.3614 -1.2688 20801TIP3 OH218976 5.897 3.396 9.515 0.0928 0.0893 0.2040 20801TIP3 H118977 5.872 3.307 9.540 1.4863 -0.1318 0.9271 20801TIP3 H218978 5.983 3.387 9.474 1.2642 1.2834 2.2285 20802TIP3 OH218979 0.349 10.462 1.306 -0.0780 0.1546 -0.0438 20802TIP3 H118980 0.342 10.552 1.338 -1.7300 -0.4565 1.5097 20802TIP3 H218981 0.400 10.417 1.374 -0.3917 -0.3615 -0.1470 20803TIP3 OH218982 11.266 5.437 8.108 -0.2328 -0.1209 0.1813 20803TIP3 H118983 11.350 5.427 8.063 1.2465 -0.7423 2.8680 20803TIP3 H218984 11.254 5.532 8.114 0.6118 -0.0120 0.3270 20804TIP3 OH218985 11.092 7.271 10.218 -0.3753 -0.3190 -0.2714 20804TIP3 H118986 11.043 7.194 10.247 -1.1485 0.0674 -0.5148 20804TIP3 H218987 11.073 7.278 10.124 0.3628 -0.3062 -0.4268 20805TIP3 OH218988 5.925 0.275 0.150 0.4827 0.0740 0.3287 20805TIP3 H118989 5.889 0.190 0.123 0.7635 -0.5238 1.7544 20805TIP3 H218990 5.865 0.305 0.219 -0.2783 1.6086 -0.9388 20806TIP3 OH218991 10.886 8.370 1.019 0.3501 -0.0412 0.1602 20806TIP3 H118992 10.850 8.339 1.102 -2.4778 0.7717 -0.6572 20806TIP3 H218993 10.819 8.428 0.983 2.3550 1.2581 -1.7593 20807TIP3 OH218994 4.327 3.156 1.203 -0.4215 -0.5045 -0.3585 20807TIP3 H118995 4.280 3.073 1.210 0.0007 -0.7678 -0.5697 20807TIP3 H218996 4.350 3.162 1.110 0.0117 -0.4094 -0.2460 20808TIP3 OH218997 1.923 4.457 2.222 0.1289 0.6358 0.0711 20808TIP3 H118998 1.837 4.418 2.206 -0.1542 1.1009 0.4260 20808TIP3 H218999 1.958 4.476 2.135 1.4387 -2.8150 -0.2930 20809TIP3 OH219000 8.951 6.216 8.936 0.3994 0.3826 0.1508 20809TIP3 H119001 9.030 6.164 8.952 0.2392 0.5658 1.7579 20809TIP3 H219002 8.983 6.294 8.892 1.1859 0.5733 1.0076 20810TIP3 OH219003 0.108 11.545 3.164 -0.8456 -0.0429 0.0301 20810TIP3 H119004 0.108 11.599 3.085 -0.7186 0.1722 0.1759 20810TIP3 H219005 0.076 11.603 3.233 -2.3739 -0.6327 -0.1308 20811TIP3 OH219006 7.731 2.169 10.511 0.4153 -0.2640 0.5911 20811TIP3 H119007 7.636 2.163 10.520 0.1902 0.5174 -0.9017 20811TIP3 H219008 7.749 2.142 10.421 1.4821 0.6035 0.5148 20812TIP3 OH219009 9.561 8.031 1.945 -0.2717 -0.2671 -0.3858 20812TIP3 H119010 9.487 8.066 1.895 -0.6698 0.8017 0.8918 20812TIP3 H219011 9.524 7.958 1.995 -0.6204 0.5536 0.6051 20813TIP3 OH219012 8.715 6.194 11.406 -0.0090 -0.2447 -0.3070 20813TIP3 H119013 8.639 6.137 11.392 -0.6339 0.2124 1.0248 20813TIP3 H219014 8.678 6.283 11.410 0.7083 0.0710 -0.5010 20814TIP3 OH219015 7.483 5.915 10.074 -0.3913 -0.9716 -0.4707 20814TIP3 H119016 7.449 5.864 10.000 -2.3557 0.3577 -0.5674 20814TIP3 H219017 7.510 5.999 10.035 0.9042 -1.1549 -0.0168 20815TIP3 OH219018 6.950 3.169 1.878 0.1207 -0.7305 0.4850 20815TIP3 H119019 7.007 3.136 1.808 -0.1547 -1.5751 0.6422 20815TIP3 H219020 6.912 3.090 1.917 -1.3141 -0.1828 0.2496 20816TIP3 OH219021 1.006 6.394 8.348 -0.4088 0.2170 -0.2786 20816TIP3 H119022 0.962 6.357 8.271 -1.6375 -0.8949 0.9069 20816TIP3 H219023 1.080 6.443 8.312 1.2171 -3.2143 -2.0162 20817TIP3 OH219024 10.565 4.340 10.019 0.1173 0.1119 0.0433 20817TIP3 H119025 10.651 4.303 10.042 1.1414 1.4447 -1.4008 20817TIP3 H219026 10.544 4.400 10.090 1.1705 0.9562 -0.3246 20818TIP3 OH219027 4.043 7.944 3.900 0.3080 -0.4036 0.0809 20818TIP3 H119028 4.033 7.861 3.947 0.5426 -0.4429 0.0664 20818TIP3 H219029 4.113 7.926 3.836 -1.2616 -0.9154 -1.5667 20819TIP3 OH219030 8.969 3.756 9.994 0.6213 -0.5514 -0.6566 20819TIP3 H119031 8.980 3.841 10.037 -1.4931 -0.4986 -0.1270 20819TIP3 H219032 8.973 3.692 10.065 -0.9813 -0.6090 -0.5824 20820TIP3 OH219033 3.774 7.985 10.364 0.5846 0.6331 0.2149 20820TIP3 H119034 3.851 7.929 10.361 -0.9422 -1.7895 2.0324 20820TIP3 H219035 3.712 7.943 10.304 -0.1465 1.1438 0.6002 20821TIP3 OH219036 10.121 7.105 7.575 0.0719 -0.1172 -0.1756 20821TIP3 H119037 10.198 7.103 7.632 0.6946 -0.6343 -1.0075 20821TIP3 H219038 10.101 7.013 7.558 -1.7292 -0.0563 1.2957 20822TIP3 OH219039 9.081 4.387 0.946 0.4936 0.1766 0.3196 20822TIP3 H119040 9.007 4.327 0.958 0.9665 -0.2688 1.0831 20822TIP3 H219041 9.159 4.332 0.957 0.9471 0.6646 -0.3545 20823TIP3 OH219042 9.219 3.739 8.049 -0.5310 0.3631 0.4258 20823TIP3 H119043 9.297 3.793 8.037 -0.3155 0.3834 1.7455 20823TIP3 H219044 9.250 3.661 8.095 -1.3906 0.7585 1.7404 20824TIP3 OH219045 2.935 11.459 9.809 0.2510 0.2677 -0.2903 20824TIP3 H119046 2.955 11.552 9.804 -0.9982 0.4976 -1.4390 20824TIP3 H219047 2.985 11.428 9.885 0.2046 1.9877 0.4925 20825TIP3 OH219048 6.596 1.073 1.300 -0.0981 -0.3388 -0.0947 20825TIP3 H119049 6.602 1.160 1.260 -0.6169 0.1050 0.7796 20825TIP3 H219050 6.534 1.083 1.372 1.5498 -0.8746 1.4727 20826TIP3 OH219051 10.671 3.930 8.865 0.0829 0.6534 -0.0158 20826TIP3 H119052 10.603 3.917 8.931 -0.4201 0.4145 -0.5670 20826TIP3 H219053 10.663 3.855 8.807 1.8558 -0.1944 0.7695 20827TIP3 OH219054 1.466 4.720 10.728 0.1374 0.2205 0.0882 20827TIP3 H119055 1.479 4.815 10.722 2.7108 -0.1294 -1.2487 20827TIP3 H219056 1.412 4.698 10.653 -0.5134 0.6174 0.4330 20828TIP3 OH219057 1.129 6.113 2.086 -0.0271 -0.6181 0.5132 20828TIP3 H119058 1.083 6.132 2.005 0.5828 -0.7983 0.1195 20828TIP3 H219059 1.083 6.165 2.153 -0.3179 -0.2083 0.0008 20829TIP3 OH219060 11.651 4.975 10.606 0.2217 -0.3890 0.0594 20829TIP3 H119061 11.746 4.990 10.601 0.4387 -1.6362 0.2082 20829TIP3 H219062 11.628 4.940 10.520 -0.5807 2.2191 -0.8976 20830TIP3 OH219063 10.952 6.081 1.931 -0.1958 0.7253 -0.1935 20830TIP3 H119064 10.869 6.048 1.897 0.5089 0.6642 -1.9803 20830TIP3 H219065 10.938 6.174 1.945 -1.1884 0.3483 1.6469 20831TIP3 OH219066 10.533 8.708 0.587 0.0519 -0.4085 -0.2014 20831TIP3 H119067 10.461 8.772 0.586 -0.2957 -0.6452 2.2630 20831TIP3 H219068 10.496 8.629 0.548 -0.6240 -0.1330 -0.1307 20832TIP3 OH219069 8.436 1.419 1.376 0.0469 -0.3227 0.2852 20832TIP3 H119070 8.531 1.411 1.387 0.0908 -0.1178 0.0632 20832TIP3 H219071 8.402 1.332 1.396 0.4266 -0.8393 -1.1617 20833TIP3 OH219072 1.579 0.994 2.416 0.1627 -0.6539 -0.1039 20833TIP3 H119073 1.546 1.035 2.337 -0.3183 1.1372 0.9786 20833TIP3 H219074 1.509 0.935 2.444 -0.4603 0.1366 0.0174 20834TIP3 OH219075 9.908 4.092 10.870 0.4152 -0.3188 -0.3631 20834TIP3 H119076 9.821 4.128 10.886 -0.0377 -1.1873 -0.8225 20834TIP3 H219077 9.921 4.104 10.776 0.6893 -0.4310 -0.3396 20835TIP3 OH219078 9.568 10.451 9.220 0.3615 0.8753 -0.0640 20835TIP3 H119079 9.516 10.411 9.150 -0.0280 0.6556 0.3429 20835TIP3 H219080 9.504 10.500 9.272 1.1598 4.4502 -2.1237 20836TIP3 OH219081 6.971 7.643 11.128 -0.2119 -0.0487 0.1980 20836TIP3 H119082 7.040 7.576 11.127 -0.3842 -0.3995 -3.6409 20836TIP3 H219083 6.906 7.608 11.189 1.3584 -1.4874 1.1687 20837TIP3 OH219084 8.340 0.544 2.586 0.5080 0.2221 0.0202 20837TIP3 H119085 8.308 0.534 2.675 -1.8540 -0.6510 -0.8496 20837TIP3 H219086 8.425 0.501 2.586 0.5111 0.1491 1.7971 20838TIP3 OH219087 4.852 11.181 10.712 0.1114 -0.1083 -0.0179 20838TIP3 H119088 4.761 11.209 10.702 0.1708 -0.2314 -0.9278 20838TIP3 H219089 4.873 11.136 10.630 0.6607 -1.0340 0.6186 20839TIP3 OH219090 9.193 6.149 10.525 -0.3878 -0.0582 0.3123 20839TIP3 H119091 9.127 6.083 10.505 0.3449 -0.3741 -1.1838 20839TIP3 H219092 9.258 6.103 10.578 -1.0821 0.1375 1.3933 20840TIP3 OH219093 0.602 0.229 12.738 -0.2798 0.1273 0.3514 20840TIP3 H119094 0.614 0.134 12.745 0.1748 0.1244 -0.3628 20840TIP3 H219095 0.651 0.265 12.812 -0.5611 -0.2016 0.6990 20841TIP3 OH219096 10.720 10.200 9.878 -0.0548 0.0630 0.1648 20841TIP3 H119097 10.745 10.109 9.866 -0.8228 -0.1742 0.3244 20841TIP3 H219098 10.774 10.230 9.952 1.8977 0.4377 -1.3179 20842TIP3 OH219099 6.718 4.392 12.592 -0.5204 0.2759 0.2043 20842TIP3 H119100 6.708 4.359 12.503 -1.5647 0.4322 0.2526 20842TIP3 H219101 6.781 4.333 12.633 -0.5008 -0.1648 -0.4478 20843TIP3 OH219102 10.541 6.724 10.705 0.3185 -0.3391 -0.0051 20843TIP3 H119103 10.616 6.783 10.711 1.4275 -1.5509 -1.2535 20843TIP3 H219104 10.512 6.730 10.614 -0.8581 -0.1943 0.3593 20844TIP3 OH219105 4.860 10.772 9.769 0.1053 -0.1817 -0.4271 20844TIP3 H119106 4.792 10.806 9.711 -0.0527 -1.1021 -0.7892 20844TIP3 H219107 4.823 10.780 9.857 0.1012 0.6344 -0.4914 20845TIP3 OH219108 11.179 2.883 9.570 0.1971 -0.4969 -0.0343 20845TIP3 H119109 11.150 2.828 9.642 -0.0294 0.9964 1.0627 20845TIP3 H219110 11.188 2.970 9.608 0.5116 0.2489 -1.7055 20846TIP3 OH219111 1.816 5.722 11.141 -1.0861 0.2448 0.6419 20846TIP3 H119112 1.827 5.723 11.236 0.9762 2.2522 0.4778 20846TIP3 H219113 1.884 5.662 11.110 -0.0875 1.4815 0.3546 20847TIP3 OH219114 0.932 2.419 1.180 0.1171 0.1712 -0.0236 20847TIP3 H119115 0.965 2.381 1.099 1.1451 -0.1425 0.5281 20847TIP3 H219116 0.879 2.493 1.152 1.2567 0.6692 -0.9495 20848TIP3 OH219117 2.673 8.917 13.052 -0.4616 -0.5563 -0.1597 20848TIP3 H119118 2.614 8.844 13.034 -1.5052 0.1733 0.2232 20848TIP3 H219119 2.618 8.982 13.096 0.7591 -0.0913 0.7408 20849TIP3 OH219120 6.707 10.901 4.131 -0.4849 -0.5877 -0.5140 20849TIP3 H119121 6.738 10.870 4.216 -0.2562 0.7830 -0.0711 20849TIP3 H219122 6.635 10.961 4.151 -0.5628 -0.4029 -1.2900 20850TIP3 OH219123 9.808 0.227 12.092 -0.4682 0.1401 -0.1413 20850TIP3 H119124 9.857 0.145 12.094 -0.8369 -0.0954 -0.4624 20850TIP3 H219125 9.807 0.257 12.182 -0.0283 -0.0287 -0.0796 20851TIP3 OH219126 7.977 2.153 5.044 0.0957 0.2814 -0.3024 20851TIP3 H119127 8.044 2.106 4.995 -1.4948 -0.1882 -2.1258 20851TIP3 H219128 8.018 2.237 5.066 2.0692 -0.8668 0.7409 20852TIP3 OH219129 7.275 0.494 1.293 -0.3704 -0.2865 0.1510 20852TIP3 H119130 7.316 0.425 1.344 0.1587 0.0041 0.1234 20852TIP3 H219131 7.342 0.562 1.285 -1.6333 1.3226 2.2279 20853TIP3 OH219132 4.601 0.735 10.856 -0.3212 0.2939 -0.2532 20853TIP3 H119133 4.679 0.731 10.801 0.2268 1.2158 0.4276 20853TIP3 H219134 4.635 0.740 10.945 -1.1383 1.1604 0.0272 20854TIP3 OH219135 11.687 11.701 0.081 -0.2078 0.6444 0.0085 20854TIP3 H119136 11.723 11.764 0.019 -0.8868 -0.6281 -1.7660 20854TIP3 H219137 11.748 11.703 0.155 0.2046 2.7739 -0.3205 20855TIP3 OH219138 10.792 6.853 10.826 0.1727 -0.0597 -0.3408 20855TIP3 H119139 10.815 6.806 10.906 -1.3753 -1.9785 -0.9341 20855TIP3 H219140 10.751 6.934 10.856 1.3140 0.1440 0.7392 20856TIP3 OH219141 2.568 7.200 9.633 1.0415 -0.3145 0.3231 20856TIP3 H119142 2.525 7.123 9.671 -0.6921 -0.3977 -1.6354 20856TIP3 H219143 2.501 7.241 9.578 2.9520 0.5658 -1.5046 20857TIP3 OH219144 8.092 3.613 0.691 -0.0547 -0.3756 0.5625 20857TIP3 H119145 8.064 3.550 0.757 0.6456 -0.6914 0.5714 20857TIP3 H219146 8.050 3.583 0.610 -1.9341 0.7415 1.0854 20858TIP3 OH219147 6.543 6.513 12.713 0.6920 -0.1380 -0.1657 20858TIP3 H119148 6.494 6.526 12.632 1.9663 -2.9255 -1.5390 20858TIP3 H219149 6.626 6.558 12.699 1.4520 -1.7205 -1.0707 20859TIP3 OH219150 2.627 2.297 12.736 0.3182 0.3471 0.6694 20859TIP3 H119151 2.642 2.224 12.796 -1.0950 -1.7711 -1.3643 20859TIP3 H219152 2.535 2.320 12.750 0.3844 0.8292 0.3279 20860TIP3 OH219153 3.630 8.251 9.435 -0.6717 0.2337 -0.5336 20860TIP3 H119154 3.608 8.303 9.512 -0.3773 -1.6342 0.9038 20860TIP3 H219155 3.546 8.218 9.403 -0.6843 -0.1456 -0.1199 20861TIP3 OH219156 2.819 11.132 10.338 -0.0216 -0.2931 0.1501 20861TIP3 H119157 2.836 11.221 10.367 -1.0010 0.0294 -0.2186 20861TIP3 H219158 2.836 11.133 10.244 0.3843 -0.6035 0.2203 20862TIP3 OH219159 6.827 1.894 0.323 -0.4714 -0.0958 -0.5737 20862TIP3 H119160 6.781 1.868 0.402 -1.4949 -0.3912 -1.2513 20862TIP3 H219161 6.884 1.966 0.351 0.1326 -1.0275 0.6791 20863TIP3 OH219162 2.704 2.395 11.996 -0.3910 0.2324 -0.0367 20863TIP3 H119163 2.672 2.477 11.960 1.4634 1.6986 1.4565 20863TIP3 H219164 2.657 2.386 12.079 -1.1204 -0.6377 -0.5193 20864TIP3 OH219165 7.253 5.714 8.564 0.6847 -0.0240 -0.6570 20864TIP3 H119166 7.292 5.789 8.519 0.7898 0.5246 0.3083 20864TIP3 H219167 7.183 5.685 8.506 -0.5103 1.9379 -0.2879 20865TIP3 OH219168 10.241 10.010 2.811 0.0947 0.3960 0.0609 20865TIP3 H119169 10.152 10.007 2.847 -0.0984 -0.3878 -0.4574 20865TIP3 H219170 10.289 10.067 2.871 -0.4663 -0.0719 0.9843 20866TIP3 OH219171 6.971 7.810 11.857 0.2196 -0.0924 0.3166 20866TIP3 H119172 7.044 7.769 11.903 0.2391 -0.5604 -0.1231 20866TIP3 H219173 6.951 7.888 11.909 0.7343 -0.2028 0.6922 20867TIP3 OH219174 11.103 10.742 2.222 0.0101 0.4359 -0.3844 20867TIP3 H119175 11.143 10.828 2.235 0.3084 0.0522 1.5541 20867TIP3 H219176 11.165 10.695 2.166 0.8235 0.8258 0.1635 20868TIP3 OH219177 4.026 6.687 2.850 0.3029 -0.4299 0.3076 20868TIP3 H119178 4.049 6.595 2.853 0.6972 -0.4241 -1.4549 20868TIP3 H219179 3.932 6.687 2.833 0.1620 -0.4996 1.0795 20869TIP3 OH219180 1.006 7.143 9.793 -0.0915 0.4382 -0.6797 20869TIP3 H119181 1.071 7.122 9.860 -0.2632 1.3204 -0.2243 20869TIP3 H219182 1.036 7.096 9.716 -0.4901 -1.5161 0.2908 20870TIP3 OH219183 10.508 5.293 12.057 -0.2472 -0.6649 0.5472 20870TIP3 H119184 10.466 5.319 12.139 -1.5672 0.8992 -0.5567 20870TIP3 H219185 10.458 5.216 12.028 -3.2200 1.6958 -1.2108 20871TIP3 OH219186 4.295 5.615 2.325 0.1575 0.4199 -0.4106 20871TIP3 H119187 4.260 5.544 2.378 0.8107 -1.1726 -2.0252 20871TIP3 H219188 4.273 5.592 2.235 -1.2576 3.2269 -0.9181 20872TIP3 OH219189 1.370 6.833 3.397 -0.0783 0.0290 0.3508 20872TIP3 H119190 1.287 6.789 3.378 -0.3606 0.7294 -0.0914 20872TIP3 H219191 1.353 6.925 3.376 1.8106 -0.2603 -3.3431 20873TIP3 OH219192 8.539 1.566 3.085 -0.3388 -0.0259 0.3407 20873TIP3 H119193 8.559 1.486 3.134 -0.9885 0.0461 0.7283 20873TIP3 H219194 8.620 1.617 3.089 0.5218 -1.2203 -1.0284 20874TIP3 OH219195 1.370 8.678 9.314 -0.8334 -0.4248 -0.7555 20874TIP3 H119196 1.415 8.689 9.230 -0.4579 -2.0823 -0.8215 20874TIP3 H219197 1.438 8.695 9.380 -1.0294 0.5065 -0.7904 20875TIP3 OH219198 7.355 11.616 5.363 0.4576 -0.3922 -0.4025 20875TIP3 H119199 7.333 11.533 5.321 -0.3446 -0.2282 -0.3330 20875TIP3 H219200 7.446 11.605 5.392 0.1125 -1.5449 0.3187 20876TIP3 OH219201 7.143 9.059 0.883 -0.0825 -0.0293 -0.1183 20876TIP3 H119202 7.061 9.076 0.837 0.5815 -0.1142 -1.3543 20876TIP3 H219203 7.135 9.107 0.965 -0.2428 2.2465 -1.4011 20877TIP3 OH219204 1.505 9.945 0.725 0.3780 -0.0335 0.5758 20877TIP3 H119205 1.479 9.961 0.635 -0.8684 -3.4762 0.1907 20877TIP3 H219206 1.589 9.990 0.734 0.0862 1.1708 -1.9882 20878TIP3 OH219207 5.652 4.950 2.976 -0.7236 -0.1149 -0.6536 20878TIP3 H119208 5.631 5.041 2.995 0.0851 -0.3764 1.9656 20878TIP3 H219209 5.719 4.955 2.907 1.1154 1.4887 1.0969 20879TIP3 OH219210 3.502 2.729 1.885 0.0958 -0.0657 0.0548 20879TIP3 H119211 3.442 2.655 1.896 -0.2346 -0.3066 -2.8021 20879TIP3 H219212 3.589 2.692 1.902 -0.0385 -1.2384 -1.5693 20880TIP3 OH219213 8.368 3.324 8.932 0.3262 0.0241 0.5000 20880TIP3 H119214 8.443 3.351 8.880 -0.2096 0.8830 0.1386 20880TIP3 H219215 8.323 3.406 8.953 -1.2367 -0.5499 -0.4253 20881TIP3 OH219216 1.094 10.914 10.864 0.0422 -0.8556 0.2957 20881TIP3 H119217 1.165 10.978 10.869 -1.0219 0.3874 0.1338 20881TIP3 H219218 1.114 10.861 10.787 1.0517 -0.8560 0.5506 20882TIP3 OH219219 5.801 6.006 11.230 -0.0664 -0.1726 0.1115 20882TIP3 H119220 5.841 5.930 11.187 1.5489 1.7547 -2.0508 20882TIP3 H219221 5.708 5.986 11.232 0.0731 -1.3877 -2.2308 20883TIP3 OH219222 8.997 5.485 9.500 0.6241 -0.1388 -0.1439 20883TIP3 H119223 8.949 5.402 9.508 -0.1170 0.4131 1.4006 20883TIP3 H219224 9.088 5.461 9.515 0.6539 -0.9126 -1.3388 20884TIP3 OH219225 10.394 9.277 12.678 0.0791 -0.8394 -0.1681 20884TIP3 H119226 10.370 9.298 12.588 -0.2752 0.1592 0.1514 20884TIP3 H219227 10.484 9.308 12.687 -0.1657 -0.1779 0.0592 20885TIP3 OH219228 -0.011 4.472 10.800 0.0137 0.1024 -0.0060 20885TIP3 H119229 0.026 4.554 10.834 1.0954 -1.3081 2.4898 20885TIP3 H219230 0.026 4.463 10.712 0.1006 2.1124 -0.2248 20886TIP3 OH219231 2.978 10.835 10.583 -0.0108 -0.4118 -0.0386 20886TIP3 H119232 3.037 10.814 10.656 -1.5800 -2.5577 0.7023 20886TIP3 H219233 2.955 10.750 10.545 -2.1269 0.3752 -0.6716 20887TIP3 OH219234 5.790 5.489 11.210 -0.0093 1.1285 0.2174 20887TIP3 H119235 5.713 5.433 11.200 0.5038 0.7176 -1.8105 20887TIP3 H219236 5.776 5.534 11.294 -2.0163 0.4338 0.3115 20888TIP3 OH219237 2.791 3.231 2.982 0.1943 -0.4054 0.3124 20888TIP3 H119238 2.707 3.263 3.015 0.9063 1.6372 0.2797 20888TIP3 H219239 2.787 3.248 2.887 0.5176 -0.5686 0.2712 20889TIP3 OH219240 4.383 0.074 4.599 -0.1783 0.1336 0.7323 20889TIP3 H119241 4.477 0.075 4.618 0.2426 1.1940 -1.1430 20889TIP3 H219242 4.362 0.166 4.582 -2.0891 0.2688 3.2603 20890TIP3 OH219243 8.974 10.127 1.896 0.4505 0.2879 -0.1325 20890TIP3 H119244 8.914 10.115 1.822 -0.8492 -0.7469 1.0484 20890TIP3 H219245 9.039 10.058 1.884 -1.2586 -1.6471 1.0626 20891TIP3 OH219246 3.685 6.174 1.291 -0.2925 -0.1392 0.1066 20891TIP3 H119247 3.628 6.201 1.219 0.0561 -1.3059 -0.6316 20891TIP3 H219248 3.755 6.239 1.292 -1.6849 1.4218 1.1468 20892TIP3 OH219249 7.459 10.860 11.572 0.0060 0.0458 0.5036 20892TIP3 H119250 7.508 10.865 11.490 2.2300 1.1250 1.7823 20892TIP3 H219251 7.435 10.768 11.581 -0.5670 -0.0324 -1.4860 20893TIP3 OH219252 4.328 2.708 2.775 0.5614 0.5121 0.3878 20893TIP3 H119253 4.386 2.675 2.844 0.2924 1.2026 0.9532 20893TIP3 H219254 4.249 2.655 2.783 1.3132 -0.8778 -0.8017 20894TIP3 OH219255 0.760 8.625 0.092 0.2364 -0.5780 -0.3310 20894TIP3 H119256 0.739 8.700 0.037 -0.2123 -0.9522 -0.6842 20894TIP3 H219257 0.768 8.661 0.180 -2.1455 -0.4181 -0.1054 20895TIP3 OH219258 0.254 11.589 8.649 0.8905 -0.0353 -0.7210 20895TIP3 H119259 0.274 11.676 8.683 1.7054 -0.1111 -0.9838 20895TIP3 H219260 0.166 11.596 8.613 0.5752 0.4242 0.1138 20896TIP3 OH219261 7.766 11.049 5.080 0.3643 -0.0197 0.2323 20896TIP3 H119262 7.754 10.955 5.070 0.9351 -0.3680 2.4205 20896TIP3 H219263 7.732 11.069 5.167 0.0894 1.8438 -0.2609 20897TIP3 OH219264 8.094 6.612 9.439 -0.2506 0.1505 -0.3171 20897TIP3 H119265 8.130 6.680 9.495 -1.1280 1.2885 -1.0756 20897TIP3 H219266 8.029 6.567 9.494 -0.7598 0.9398 -0.2563 20898TIP3 OH219267 9.814 7.602 1.766 -0.5598 -0.6167 -0.1310 20898TIP3 H119268 9.778 7.585 1.853 0.7342 0.8726 0.7559 20898TIP3 H219269 9.765 7.678 1.735 -1.0112 -1.1391 -0.7292 20899TIP3 OH219270 4.433 11.000 13.158 -0.1156 -0.4990 -0.2855 20899TIP3 H119271 4.509 10.943 13.147 0.7293 0.8091 -1.6257 20899TIP3 H219272 4.378 10.955 13.222 1.8412 -1.4226 0.8274 20900TIP3 OH219273 2.511 5.250 12.513 0.1770 0.8223 0.0369 20900TIP3 H119274 2.526 5.226 12.422 -0.6287 -0.0856 0.1122 20900TIP3 H219275 2.497 5.344 12.512 0.5712 0.8739 -0.7231 20901TIP3 OH219276 3.905 2.009 11.825 0.1624 0.1394 0.4254 20901TIP3 H119277 3.919 1.955 11.903 -1.1356 -0.8541 -0.0081 20901TIP3 H219278 3.917 1.950 11.752 0.9970 0.9856 -0.1470 20902TIP3 OH219279 3.255 5.071 0.601 0.1283 0.8352 -0.0008 20902TIP3 H119280 3.310 5.053 0.525 -2.5691 0.1729 -1.9670 20902TIP3 H219281 3.227 4.985 0.631 1.3735 1.0765 2.0030 20903TIP3 OH219282 10.524 7.076 0.190 0.3402 -0.0650 0.2941 20903TIP3 H119283 10.618 7.079 0.171 1.2554 -0.5195 4.0140 20903TIP3 H219284 10.499 7.168 0.200 0.8545 0.0169 0.9692 20904TIP3 OH219285 0.568 4.018 4.387 0.2453 -0.4424 -0.1239 20904TIP3 H119286 0.640 4.069 4.425 0.0985 -0.6956 0.5048 20904TIP3 H219287 0.581 3.929 4.421 -0.4554 -0.4593 0.1130 20905TIP3 OH219288 0.987 0.047 9.594 -0.3036 -0.1924 0.0819 20905TIP3 H119289 1.021 0.120 9.646 -0.0337 -1.2753 1.4875 20905TIP3 H219290 1.064 -0.002 9.567 -0.5478 -2.3982 2.8925 20906TIP3 OH219291 4.418 10.120 11.606 -0.6436 0.6526 0.2845 20906TIP3 H119292 4.476 10.064 11.556 -0.4886 0.7086 0.4021 20906TIP3 H219293 4.427 10.207 11.567 -1.4249 0.4551 -0.3636 20907TIP3 OH219294 4.079 1.308 3.262 0.7144 -0.0027 0.3809 20907TIP3 H119295 4.023 1.373 3.306 -0.8373 -1.2667 0.3417 20907TIP3 H219296 4.083 1.235 3.323 0.4398 -0.8443 -0.5887 20908TIP3 OH219297 0.903 10.030 0.659 -0.2681 0.2531 0.2134 20908TIP3 H119298 0.889 10.069 0.745 -0.5529 -0.5105 0.5237 20908TIP3 H219299 0.827 10.058 0.608 -1.3816 -1.3010 0.9584 20909TIP3 OH219300 8.707 11.790 10.326 0.4627 0.3314 0.8978 20909TIP3 H119301 8.774 11.723 10.333 0.1351 0.1228 2.3580 20909TIP3 H219302 8.633 11.746 10.284 0.4446 -0.0619 1.3410 20910TIP3 OH219303 11.395 5.689 9.478 0.2387 -0.0159 0.1157 20910TIP3 H119304 11.304 5.717 9.493 0.6011 1.7579 -0.7161 20910TIP3 H219305 11.435 5.692 9.565 0.2001 2.0647 0.1219 20911TIP3 OH219306 5.854 1.786 12.145 0.0093 0.2972 0.2444 20911TIP3 H119307 5.917 1.845 12.187 1.1862 0.9105 -2.1520 20911TIP3 H219308 5.907 1.732 12.086 -1.6819 2.1593 -3.3742 20912TIP3 OH219309 1.130 10.266 2.538 -0.0232 0.2735 0.5938 20912TIP3 H119310 1.063 10.334 2.537 -2.0709 -1.5865 -1.3047 20912TIP3 H219311 1.165 10.266 2.449 0.0856 -0.9655 0.6171 20913TIP3 OH219312 8.979 5.994 11.157 0.3189 0.2816 0.0207 20913TIP3 H119313 8.902 5.983 11.212 0.4533 -2.1506 -0.1563 20913TIP3 H219314 8.953 5.959 11.072 1.9535 -1.9324 0.3372 20914TIP3 OH219315 9.344 4.290 3.472 0.4811 0.1223 0.2783 20914TIP3 H119316 9.340 4.234 3.394 -1.9498 -0.7573 0.9523 20914TIP3 H219317 9.255 4.323 3.483 0.9719 0.9657 2.1673 20915TIP3 OH219318 10.135 0.327 12.096 0.4159 -0.3043 0.5798 20915TIP3 H119319 10.163 0.320 12.005 -0.4322 1.5517 0.1299 20915TIP3 H219320 10.059 0.385 12.093 0.0937 -0.5730 2.4302 20916TIP3 OH219321 4.552 0.218 10.903 0.0723 0.1213 0.3720 20916TIP3 H119322 4.460 0.197 10.887 -0.5217 1.3806 1.9398 20916TIP3 H219323 4.586 0.143 10.952 -0.8726 0.8238 2.1636 20917TIP3 OH219324 10.660 1.929 12.213 -0.3163 -0.4177 0.5199 20917TIP3 H119325 10.608 2.003 12.243 0.7498 0.6540 -0.2302 20917TIP3 H219326 10.609 1.891 12.141 -0.1340 0.5593 -0.1393 20918TIP3 OH219327 5.063 2.580 12.556 -0.8172 0.6496 0.7063 20918TIP3 H119328 5.099 2.666 12.535 1.6522 -0.3359 0.5209 20918TIP3 H219329 5.128 2.542 12.616 -2.3822 -0.6869 1.6118 20919TIP3 OH219330 4.834 0.847 9.590 -0.4202 0.8284 0.1315 20919TIP3 H119331 4.808 0.940 9.588 1.0217 1.2555 -1.8680 20919TIP3 H219332 4.928 0.849 9.609 0.3019 0.0421 -2.8308 20920TIP3 OH219333 7.457 5.720 9.864 0.3843 -0.2172 -0.5796 20920TIP3 H119334 7.505 5.723 9.781 0.7709 -1.3301 -0.4140 20920TIP3 H219335 7.489 5.641 9.907 -1.0900 -0.6003 -0.1388 20921TIP3 OH219336 3.520 3.909 3.842 0.1938 0.6520 -0.0880 20921TIP3 H119337 3.472 3.851 3.783 2.3399 -0.4352 -0.9020 20921TIP3 H219338 3.489 3.884 3.930 0.6077 -1.3756 -0.4554 20922TIP3 OH219339 3.165 7.078 12.071 -0.5689 0.0023 0.5213 20922TIP3 H119340 3.201 7.084 11.983 -1.7625 0.6884 0.0510 20922TIP3 H219341 3.082 7.126 12.066 -0.6809 0.0075 2.0050 20923TIP3 OH219342 4.483 7.297 10.655 -0.6842 0.3771 -0.1680 20923TIP3 H119343 4.529 7.215 10.673 -0.8225 0.0664 -1.1943 20923TIP3 H219344 4.393 7.270 10.635 -0.8556 0.8254 -0.0102 20924TIP3 OH219345 10.636 11.139 2.104 -0.1001 0.1343 0.2978 20924TIP3 H119346 10.710 11.092 2.066 -0.2943 0.2284 -0.1951 20924TIP3 H219347 10.584 11.072 2.147 -0.2197 -0.0660 -0.1554 20925TIP3 OH219348 8.661 10.185 8.925 0.6871 -0.3665 0.1688 20925TIP3 H119349 8.648 10.123 8.854 -0.9147 1.0066 -0.7960 20925TIP3 H219350 8.608 10.150 8.997 -0.2157 -0.1311 -0.3720 20926TIP3 OH219351 9.718 3.829 13.072 0.3658 1.0689 -0.0975 20926TIP3 H119352 9.784 3.779 13.121 0.5936 1.1079 -0.3620 20926TIP3 H219353 9.654 3.764 13.044 -0.4022 1.2010 1.2535 20927TIP3 OH219354 6.370 11.067 9.004 0.0869 -0.0423 0.0786 20927TIP3 H119355 6.333 11.153 9.024 -0.0974 0.0834 -0.8020 20927TIP3 H219356 6.372 11.063 8.909 -1.6397 -1.7650 0.0704 20928TIP3 OH219357 8.268 0.998 1.282 0.6321 -0.5124 0.3939 20928TIP3 H119358 8.211 0.971 1.355 -0.4011 -0.1457 -0.2579 20928TIP3 H219359 8.209 1.042 1.221 1.4912 -0.8034 -0.6622 20929TIP3 OH219360 1.011 4.885 11.736 0.4855 0.1015 0.0647 20929TIP3 H119361 0.982 4.809 11.686 -0.7876 -0.6722 1.8592 20929TIP3 H219362 0.955 4.956 11.706 -0.0579 -0.2786 0.1677 20930TIP3 OH219363 0.062 2.002 11.615 -0.4999 0.3343 0.2679 20930TIP3 H119364 0.018 1.939 11.672 -0.0741 0.5618 0.8685 20930TIP3 H219365 0.095 2.069 11.676 -1.6414 1.5588 -0.4205 20931TIP3 OH219366 1.201 1.662 0.511 0.3005 -0.4552 0.2469 20931TIP3 H119367 1.132 1.599 0.493 0.4269 -0.1552 -1.5128 20931TIP3 H219368 1.282 1.610 0.514 0.3631 -0.4674 -0.8768 20932TIP3 OH219369 8.609 10.297 4.140 -0.0236 -0.4668 0.1778 20932TIP3 H119370 8.675 10.279 4.208 1.4173 -0.6286 -1.2132 20932TIP3 H219371 8.657 10.290 4.058 -1.9476 -1.2848 -0.9341 20933TIP3 OH219372 6.892 1.474 3.811 0.0245 -0.2012 0.0953 20933TIP3 H119373 6.929 1.492 3.897 0.2453 2.3392 -0.4600 20933TIP3 H219374 6.799 1.457 3.828 -0.1550 1.3077 0.7814 20934TIP3 OH219375 3.657 4.300 12.749 -0.9404 -0.4463 0.3721 20934TIP3 H119376 3.707 4.251 12.814 -0.0741 2.4734 2.1161 20934TIP3 H219377 3.723 4.338 12.691 -1.4678 -0.1828 -0.0678 20935TIP3 OH219378 0.829 0.431 11.359 -0.3344 -0.5143 0.1476 20935TIP3 H119379 0.912 0.439 11.407 -0.1794 1.2746 -0.3582 20935TIP3 H219380 0.843 0.479 11.278 -1.8671 -0.2047 0.0351 20936TIP3 OH219381 8.860 6.705 8.315 0.5598 -0.2691 -0.0910 20936TIP3 H119382 8.933 6.666 8.364 0.7123 0.3438 0.1877 20936TIP3 H219383 8.884 6.694 8.223 -0.2897 -2.5048 -0.1076 20937TIP3 OH219384 10.148 2.712 0.665 -1.1505 -0.3508 -0.1618 20937TIP3 H119385 10.243 2.705 0.672 -1.2580 -0.4123 1.9185 20937TIP3 H219386 10.133 2.789 0.610 0.0909 -0.3916 -0.5783 20938TIP3 OH219387 3.086 0.522 2.979 0.0746 -0.3862 -0.0542 20938TIP3 H119388 3.092 0.438 3.023 -0.3219 -0.0165 0.7114 20938TIP3 H219389 3.157 0.574 3.015 -1.5184 0.6460 1.7767 20939TIP3 OH219390 9.799 0.897 1.081 0.1046 -0.3879 -0.0545 20939TIP3 H119391 9.838 0.810 1.086 1.4480 0.0877 -1.3837 20939TIP3 H219392 9.873 0.956 1.073 -0.8126 0.8337 0.1299 20940TIP3 OH219393 2.394 4.806 12.771 0.1960 0.4443 -0.5937 20940TIP3 H119394 2.378 4.796 12.677 -1.0144 1.7047 -0.5377 20940TIP3 H219395 2.333 4.873 12.799 0.2708 -0.1924 1.1893 20941TIP3 OH219396 4.496 1.406 9.581 0.4466 0.1421 0.2959 20941TIP3 H119397 4.555 1.412 9.506 -0.9994 1.2221 -0.8163 20941TIP3 H219398 4.413 1.376 9.543 -0.0879 -0.0689 1.6008 20942TIP3 OH219399 8.880 6.601 10.027 0.4982 0.1289 0.5246 20942TIP3 H119400 8.943 6.537 9.994 0.6130 -1.2676 3.1613 20942TIP3 H219401 8.934 6.674 10.057 0.8458 -0.6222 1.8284 20943TIP3 OH219402 3.437 5.009 3.653 0.6752 -0.2550 -0.7374 20943TIP3 H119403 3.506 5.072 3.632 0.8679 -0.3900 -0.5162 20943TIP3 H219404 3.398 4.987 3.569 0.1306 0.7034 -0.7476 20944TIP3 OH219405 10.460 9.919 8.741 0.0341 -0.1364 -0.0046 20944TIP3 H119406 10.541 9.937 8.694 0.7051 -0.1458 1.1099 20944TIP3 H219407 10.391 9.936 8.677 0.9359 -1.1748 -1.3181 20945TIP3 OH219408 11.097 3.089 2.796 0.6800 -0.4741 -0.0980 20945TIP3 H119409 11.137 3.007 2.824 -0.5791 -0.7351 1.1214 20945TIP3 H219410 11.010 3.064 2.764 -0.3150 0.4467 1.6502 20946TIP3 OH219411 1.754 1.920 8.738 0.1116 0.1931 0.8068 20946TIP3 H119412 1.812 1.868 8.792 1.5869 0.4054 -0.5093 20946TIP3 H219413 1.770 2.010 8.764 -0.6830 0.1661 1.4192 20947TIP3 OH219414 5.842 2.855 0.642 0.0235 -0.3003 -0.2772 20947TIP3 H119415 5.791 2.889 0.568 -0.0790 -1.9792 -1.0233 20947TIP3 H219416 5.910 2.802 0.601 1.6312 0.8686 0.7669 20948TIP3 OH219417 1.109 1.218 2.627 0.3597 0.2284 0.0416 20948TIP3 H119418 1.101 1.144 2.687 1.2582 -1.3376 -1.6923 20948TIP3 H219419 1.087 1.183 2.541 2.8224 1.4131 -1.1788 20949TIP3 OH219420 8.419 6.821 11.061 0.1492 0.4114 0.7817 20949TIP3 H119421 8.364 6.764 11.007 0.3043 1.4445 -0.5208 20949TIP3 H219422 8.453 6.764 11.129 0.1215 -0.9963 -0.3396 20950TIP3 OH219423 6.585 1.971 2.776 0.1011 0.4624 0.0271 20950TIP3 H119424 6.614 2.026 2.850 0.6855 -1.5505 1.3774 20950TIP3 H219425 6.666 1.943 2.734 0.0952 -2.1942 1.5630 20951TIP3 OH219426 10.296 6.444 11.003 0.3798 -0.3972 -0.2362 20951TIP3 H119427 10.239 6.521 11.000 -0.2213 -0.7920 0.7567 20951TIP3 H219428 10.272 6.399 11.083 1.6943 -0.8883 -0.0931 20952TIP3 OH219429 7.523 4.095 3.508 -0.2690 -0.4957 0.2406 20952TIP3 H119430 7.464 4.031 3.467 -0.8702 -1.7803 2.8619 20952TIP3 H219431 7.611 4.065 3.484 -0.5878 0.2551 -2.0544 20953TIP3 OH219432 7.956 2.726 12.631 0.4148 -0.8079 -0.7227 20953TIP3 H119433 8.023 2.746 12.566 -0.2218 -2.0371 -1.8256 20953TIP3 H219434 7.989 2.763 12.712 1.2630 0.7606 -1.7290 20954TIP3 OH219435 10.276 5.390 1.200 -0.0216 0.7364 0.4717 20954TIP3 H119436 10.272 5.359 1.109 1.0570 -1.3733 1.0738 20954TIP3 H219437 10.255 5.483 1.194 -3.4983 0.0290 -1.5327 20955TIP3 OH219438 8.279 2.941 12.035 0.5312 -0.5335 -0.3069 20955TIP3 H119439 8.236 3.016 12.077 -0.2073 -0.9389 -0.3257 20955TIP3 H219440 8.323 2.896 12.107 1.2004 0.0575 -0.3340 20956TIP3 OH219441 3.981 3.926 0.972 -0.1722 -0.0052 -0.3423 20956TIP3 H119442 3.963 3.908 1.065 -1.1511 0.8811 -0.3389 20956TIP3 H219443 3.930 3.861 0.924 0.5793 -0.6644 -0.2708 20957TIP3 OH219444 3.328 1.371 1.035 0.4178 0.0806 -0.5146 20957TIP3 H119445 3.326 1.349 0.941 0.4426 -0.7839 -0.3270 20957TIP3 H219446 3.397 1.316 1.071 0.6429 0.6627 -0.0413 20958TIP3 OH219447 8.274 4.424 10.099 -0.6388 0.5015 0.5991 20958TIP3 H119448 8.324 4.437 10.019 -0.6755 -1.0490 0.2954 20958TIP3 H219449 8.248 4.332 10.097 0.3730 0.0781 2.9795 20959TIP3 OH219450 2.724 10.718 9.823 0.4178 -0.3147 -0.7060 20959TIP3 H119451 2.768 10.634 9.814 0.3391 -0.2126 -2.2883 20959TIP3 H219452 2.638 10.705 9.783 0.7858 0.7833 -1.9188 20960TIP3 OH219453 10.963 11.158 10.655 0.1003 -0.1560 0.7667 20960TIP3 H119454 10.950 11.069 10.623 -1.7157 -0.7637 2.8843 20960TIP3 H219455 10.879 11.181 10.695 0.1761 2.9499 -0.6099 20961TIP3 OH219456 9.626 10.575 11.487 -0.1755 -0.1465 0.6471 20961TIP3 H119457 9.643 10.525 11.566 1.9567 0.8859 0.9041 20961TIP3 H219458 9.603 10.510 11.421 -0.6817 -1.1257 1.7613 20962TIP3 OH219459 1.648 2.705 2.214 -0.3741 -0.8768 -0.3168 20962TIP3 H119460 1.723 2.663 2.257 0.0045 -0.0347 -0.1470 20962TIP3 H219461 1.650 2.796 2.244 -1.6281 -0.9043 -0.1033 20963TIP3 OH219462 9.620 5.990 10.397 0.0128 0.2178 -0.2072 20963TIP3 H119463 9.691 5.976 10.459 -0.9375 1.2885 1.1819 20963TIP3 H219464 9.662 6.026 10.319 1.1133 -0.3036 0.1316 20964TIP3 OH219465 0.502 10.264 2.961 -0.2814 0.3253 -0.2383 20964TIP3 H119466 0.438 10.220 3.017 -0.4502 1.2563 0.3211 20964TIP3 H219467 0.459 10.345 2.934 0.0603 0.2163 -1.1702 20965TIP3 OH219468 0.270 0.215 11.863 0.3915 -0.0155 -0.2031 20965TIP3 H119469 0.221 0.148 11.816 -0.3587 0.7418 -0.5257 20965TIP3 H219470 0.336 0.246 11.801 -0.1202 0.4631 -0.5192 20966TIP3 OH219471 0.277 11.581 13.165 0.5880 0.1517 -0.5646 20966TIP3 H119472 0.312 11.529 13.092 -1.9716 -1.4661 -0.7566 20966TIP3 H219473 0.237 11.516 13.223 1.4580 1.5303 1.7092 20967TIP3 OH219474 9.993 4.069 9.999 -0.1911 -0.2778 -0.0842 20967TIP3 H119475 10.023 3.991 9.952 -0.7869 -2.1132 2.4109 20967TIP3 H219476 10.055 4.080 10.071 -0.3152 1.3822 -0.1931 20968TIP3 OH219477 0.892 10.404 2.483 0.1240 -0.0128 0.7181 20968TIP3 H119478 0.821 10.352 2.519 1.4831 -1.4897 1.3686 20968TIP3 H219479 0.865 10.495 2.498 -1.8376 -0.5233 0.4593 20969TIP3 OH219480 6.668 0.502 9.311 0.5542 0.1924 0.2194 20969TIP3 H119481 6.637 0.418 9.346 -0.0144 -0.8451 -2.4571 20969TIP3 H219482 6.606 0.566 9.344 0.0071 -0.7071 1.0011 20970TIP3 OH219483 6.272 1.032 12.676 -0.3943 -0.0325 0.5426 20970TIP3 H119484 6.191 0.984 12.658 -1.0799 0.4869 2.0757 20970TIP3 H219485 6.243 1.120 12.698 0.5978 0.2156 0.9108 20971TIP3 OH219486 5.478 5.864 1.879 0.4375 0.0650 0.1222 20971TIP3 H119487 5.418 5.789 1.880 -2.3319 2.0672 -1.3448 20971TIP3 H219488 5.516 5.863 1.791 1.6597 -0.4585 0.6300 20972TIP3 OH219489 7.321 3.804 8.278 0.3199 -0.0104 -0.5288 20972TIP3 H119490 7.289 3.894 8.284 -0.9879 -0.4854 0.1511 20972TIP3 H219491 7.277 3.768 8.201 -2.3383 -1.1890 1.3803 20973TIP3 OH219492 1.157 3.704 1.994 -0.5318 -0.0355 -0.3876 20973TIP3 H119493 1.165 3.684 2.087 -0.5799 0.6864 -0.2186 20973TIP3 H219494 1.193 3.627 1.949 -1.4573 -0.8353 0.2005 20974TIP3 OH219495 4.196 10.654 1.804 0.1074 0.5792 0.5743 20974TIP3 H119496 4.235 10.639 1.890 -0.2618 -1.3306 0.4456 20974TIP3 H219497 4.116 10.704 1.822 1.0329 1.9275 1.1145 20975TIP3 OH219498 7.375 6.064 0.694 0.7279 0.1247 0.1634 20975TIP3 H119499 7.424 6.121 0.633 -1.5383 1.7258 -0.2914 20975TIP3 H219500 7.405 6.091 0.781 0.9013 0.8472 -0.1108 20976TIP3 OH219501 0.181 3.570 8.777 0.0355 0.5590 0.0073 20976TIP3 H119502 0.129 3.645 8.749 -0.7146 0.2242 0.4813 20976TIP3 H219503 0.153 3.498 8.721 0.4746 0.5377 -0.1884 20977TIP3 OH219504 1.581 1.769 11.588 0.5204 0.2431 0.3004 20977TIP3 H119505 1.516 1.840 11.588 2.6642 2.3401 0.4492 20977TIP3 H219506 1.573 1.730 11.675 0.6410 1.6483 0.9644 20978TIP3 OH219507 10.805 4.782 2.303 0.1472 -0.4647 0.0827 20978TIP3 H119508 10.771 4.822 2.383 1.8023 -1.5739 1.4176 20978TIP3 H219509 10.771 4.693 2.304 0.9869 -0.7917 0.0908 20979TIP3 OH219510 1.901 6.636 12.408 0.1692 -0.5517 0.2142 20979TIP3 H119511 1.942 6.645 12.494 -0.1834 -0.6669 0.4016 20979TIP3 H219512 1.917 6.545 12.383 1.3539 -0.1906 -0.4195 20980TIP3 OH219513 8.571 7.279 12.949 -0.0568 0.2208 0.4527 20980TIP3 H119514 8.517 7.281 12.870 -0.0943 -1.5598 0.3890 20980TIP3 H219515 8.600 7.369 12.961 0.3685 0.4428 -1.8840 20981TIP3 OH219516 1.481 5.930 12.198 0.2856 -0.4526 -0.0722 20981TIP3 H119517 1.506 6.011 12.154 -2.1606 1.0738 1.0720 20981TIP3 H219518 1.443 5.959 12.281 0.7030 -2.9096 1.0709 20982TIP3 OH219519 5.437 3.203 3.719 0.1456 0.6497 0.4270 20982TIP3 H119520 5.513 3.160 3.678 1.2693 1.7947 1.2440 20982TIP3 H219521 5.473 3.281 3.760 -1.6756 1.8018 -0.0584 20983TIP3 OH219522 7.518 4.514 10.263 0.0912 -0.7292 0.0127 20983TIP3 H119523 7.575 4.516 10.186 -0.9215 0.7735 -0.7455 20983TIP3 H219524 7.431 4.498 10.227 -0.3284 -0.4650 0.8979 20984TIP3 OH219525 0.399 3.416 2.222 -0.4059 -0.0824 -0.0096 20984TIP3 H119526 0.403 3.331 2.265 -1.7606 -0.0304 0.2667 20984TIP3 H219527 0.481 3.459 2.245 1.3758 -2.1714 -2.0499 20985TIP3 OH219528 2.382 2.212 12.133 0.4940 -0.3103 0.5628 20985TIP3 H119529 2.393 2.127 12.091 0.0433 0.5101 -1.3093 20985TIP3 H219530 2.292 2.210 12.167 0.7825 -0.8869 1.3364 20986TIP3 OH219531 0.042 6.205 4.607 -0.1014 0.4378 0.4483 20986TIP3 H119532 0.108 6.211 4.676 -0.9327 0.7016 1.2353 20986TIP3 H219533 -0.028 6.264 4.635 -2.3047 -2.4073 1.4748 20987TIP3 OH219534 7.121 11.601 2.443 -0.3955 0.1093 -0.1108 20987TIP3 H119535 7.193 11.627 2.500 -0.4592 1.2111 -0.5156 20987TIP3 H219536 7.130 11.506 2.435 0.9412 0.2156 -0.0618 20988TIP3 OH219537 2.509 3.826 10.259 -0.5740 0.0126 0.1465 20988TIP3 H119538 2.518 3.754 10.197 -0.0951 -0.6893 1.0135 20988TIP3 H219539 2.570 3.892 10.229 0.2176 -0.6405 0.2956 20989TIP3 OH219540 4.327 1.943 11.859 -0.1579 0.5284 0.3567 20989TIP3 H119541 4.281 1.869 11.899 0.4421 0.4904 0.9921 20989TIP3 H219542 4.413 1.945 11.902 0.0655 1.2126 -0.0943 20990TIP3 OH219543 8.151 6.570 7.792 -0.4477 0.4175 0.0691 20990TIP3 H119544 8.073 6.537 7.836 0.8671 -2.7971 0.2253 20990TIP3 H219545 8.216 6.580 7.861 0.3254 -0.4542 -0.5032 20991TIP3 OH219546 1.058 5.213 3.965 0.0805 -0.4834 -0.4199 20991TIP3 H119547 1.122 5.174 3.906 1.4405 -0.1243 0.7648 20991TIP3 H219548 1.097 5.206 4.052 -0.3085 2.0575 0.0400 20992TIP3 OH219549 3.618 8.511 0.823 0.5508 -0.0398 0.2966 20992TIP3 H119550 3.564 8.442 0.860 -0.4919 -0.2912 -1.5679 20992TIP3 H219551 3.697 8.467 0.791 -0.3944 -0.5404 -1.4715 20993TIP3 OH219552 10.140 11.587 1.021 0.2077 0.1918 0.4097 20993TIP3 H119553 10.160 11.669 1.067 -0.1992 1.0449 -0.8876 20993TIP3 H219554 10.226 11.548 1.004 0.6069 1.6305 -1.1859 20994TIP3 OH219555 0.777 2.296 1.365 0.1478 0.2560 0.0385 20994TIP3 H119556 0.740 2.221 1.318 0.9838 0.8105 -1.5658 20994TIP3 H219557 0.833 2.340 1.301 0.4641 1.6914 1.2380 20995TIP3 OH219558 8.020 9.563 3.204 0.0405 0.3391 -0.4026 20995TIP3 H119559 8.035 9.621 3.279 1.1864 -0.7241 0.2343 20995TIP3 H219560 7.950 9.505 3.232 -0.8839 1.1695 -0.9201 20996TIP3 OH219561 5.863 6.687 4.370 0.0339 -0.1800 -0.3345 20996TIP3 H119562 5.809 6.746 4.317 -0.5223 1.4681 1.9480 20996TIP3 H219563 5.894 6.741 4.442 0.3364 -2.4496 1.3245 20997TIP3 OH219564 11.827 2.396 12.143 -0.2838 -0.1113 -0.4516 20997TIP3 H119565 11.774 2.427 12.069 -0.8717 1.3729 0.5234 20997TIP3 H219566 11.763 2.379 12.212 0.4219 1.1160 0.5543 20998TIP3 OH219567 5.724 10.375 11.972 -0.2913 -0.1401 0.4329 20998TIP3 H119568 5.636 10.411 11.959 0.1548 0.7198 -0.2774 20998TIP3 H219569 5.778 10.450 11.995 0.3149 -0.6248 0.6257 20999TIP3 OH219570 5.973 6.423 3.117 0.1387 0.3448 0.0255 20999TIP3 H119571 5.940 6.440 3.205 -0.6087 0.4305 -0.2653 20999TIP3 H219572 6.033 6.495 3.099 2.1257 -0.8596 1.3438 21000TIP3 OH219573 2.781 7.770 3.808 -0.6643 -0.4267 0.0539 21000TIP3 H119574 2.812 7.834 3.745 -0.1462 -2.7500 -2.2074 21000TIP3 H219575 2.747 7.822 3.881 2.2256 2.3502 -0.3875 21001TIP3 OH219576 1.287 4.382 1.556 -0.3341 0.1834 0.2833 21001TIP3 H119577 1.344 4.438 1.504 -0.9997 0.6137 0.0047 21001TIP3 H219578 1.227 4.343 1.492 -0.2652 -0.3738 0.5530 21002TIP3 OH219579 0.922 10.876 1.844 -0.9287 -0.0945 -0.1572 21002TIP3 H119580 0.938 10.782 1.838 -0.8618 -0.0580 -0.5647 21002TIP3 H219581 0.982 10.915 1.780 1.4848 0.4999 2.2702 21003TIP3 OH219582 1.755 5.682 9.351 -0.0286 -0.0015 0.1241 21003TIP3 H119583 1.686 5.636 9.398 0.1887 0.0290 0.4738 21003TIP3 H219584 1.801 5.613 9.303 0.5945 -0.2308 1.0174 21004TIP3 OH219585 8.764 9.351 0.980 -0.6083 0.5432 -0.3215 21004TIP3 H119586 8.714 9.340 1.061 0.3005 1.3824 0.3819 21004TIP3 H219587 8.795 9.442 0.984 0.8182 0.0929 -0.8196 21005TIP3 OH219588 11.358 7.099 11.436 0.0140 -0.0236 -0.1969 21005TIP3 H119589 11.301 7.175 11.451 1.1318 0.7233 0.3868 21005TIP3 H219590 11.297 7.026 11.424 -1.1092 0.2724 2.7915 21006TIP3 OH219591 9.283 8.293 4.466 0.1954 0.5824 -0.1775 21006TIP3 H119592 9.238 8.329 4.543 0.2642 0.9125 -0.2894 21006TIP3 H219593 9.376 8.301 4.488 0.2000 -0.1893 0.0951 21007TIP3 OH219594 2.610 3.073 8.591 -0.4340 0.0119 -0.7802 21007TIP3 H119595 2.660 2.992 8.600 -1.7992 -0.8925 -1.0696 21007TIP3 H219596 2.581 3.074 8.500 -3.1391 -0.8508 -0.0101 21008TIP3 OH219597 1.257 3.732 8.995 0.3295 0.0185 0.0094 21008TIP3 H119598 1.236 3.759 8.905 -0.7058 0.1593 0.2883 21008TIP3 H219599 1.256 3.636 8.992 3.2947 -0.0812 -0.8123 21009TIP3 OH219600 9.669 3.441 12.595 -0.0231 -0.3269 -0.0085 21009TIP3 H119601 9.582 3.430 12.556 -0.0079 1.6408 -0.7334 21009TIP3 H219602 9.719 3.366 12.564 -1.4352 -1.4784 0.3906 21010TIP3 OH219603 7.405 9.233 3.049 0.6064 0.1577 -0.3086 21010TIP3 H119604 7.485 9.247 2.999 1.0424 -0.1138 0.2984 21010TIP3 H219605 7.368 9.320 3.060 0.5680 0.2359 -0.9825 21011TIP3 OH219606 4.534 4.334 4.728 0.7874 0.1616 -0.5374 21011TIP3 H119607 4.496 4.362 4.811 1.4170 -0.8223 0.1033 21011TIP3 H219608 4.462 4.288 4.684 0.6076 0.2034 -0.2913 21012TIP3 OH219609 7.757 1.497 3.406 0.3630 0.1945 -0.3571 21012TIP3 H119610 7.810 1.504 3.486 1.2899 0.8711 -1.0004 21012TIP3 H219611 7.667 1.500 3.437 0.6987 0.9023 0.6351 21013TIP3 OH219612 9.716 11.332 0.595 -0.2512 0.4180 -0.0412 21013TIP3 H119613 9.774 11.280 0.540 0.0861 -0.1633 0.8377 21013TIP3 H219614 9.730 11.298 0.683 -1.0989 1.0351 0.3453 21014TIP3 OH219615 4.733 5.595 12.333 0.3082 0.5353 0.0001 21014TIP3 H119616 4.743 5.687 12.359 -0.2377 0.1395 1.7634 21014TIP3 H219617 4.689 5.554 12.407 -0.6379 -0.9001 -1.2977 21015TIP3 OH219618 7.732 2.875 13.070 0.0640 0.2937 0.7719 21015TIP3 H119619 7.761 2.786 13.087 -0.1574 -0.3600 -1.8396 21015TIP3 H219620 7.793 2.909 13.005 -0.5914 1.6118 0.7953 21016TIP3 OH219621 6.392 0.782 4.096 -0.3739 0.2656 -0.4077 21016TIP3 H119622 6.325 0.785 4.164 -0.5312 3.3550 -0.5372 21016TIP3 H219623 6.344 0.798 4.014 0.4082 2.5129 -0.5024 21017TIP3 OH219624 7.332 2.375 0.901 0.3554 0.1807 0.3435 21017TIP3 H119625 7.261 2.418 0.947 -0.1994 1.7779 -1.8117 21017TIP3 H219626 7.296 2.356 0.814 1.6808 -1.6367 0.1204 21018TIP3 OH219627 4.577 1.618 10.078 -0.2362 -0.4429 -0.4173 21018TIP3 H119628 4.618 1.536 10.049 -1.8457 -1.0129 -1.2172 21018TIP3 H219629 4.634 1.686 10.043 0.7097 -1.2011 -0.4097 21019TIP3 OH219630 3.001 0.424 3.917 -0.4237 0.4042 0.2700 21019TIP3 H119631 2.999 0.340 3.870 -1.5555 1.7269 -2.2522 21019TIP3 H219632 2.912 0.433 3.952 0.6222 -0.9764 3.7277 21020TIP3 OH219633 8.412 7.375 3.399 -0.2562 0.2370 -0.6067 21020TIP3 H119634 8.378 7.370 3.488 -0.1438 -0.7195 -0.5996 21020TIP3 H219635 8.470 7.451 3.399 -0.6916 0.5748 -0.0201 21021TIP3 OH219636 10.615 8.274 2.644 0.0909 -0.4622 -0.0130 21021TIP3 H119637 10.540 8.282 2.702 -0.1417 0.1687 -0.3849 21021TIP3 H219638 10.632 8.180 2.639 1.3908 -0.4662 2.6803 21022TIP3 OH219639 8.078 3.417 1.601 -0.0096 0.2982 0.5557 21022TIP3 H119640 8.131 3.370 1.536 -1.0392 0.4135 -0.4017 21022TIP3 H219641 7.997 3.437 1.555 -0.8414 0.2392 1.9418 21023TIP3 OH219642 2.243 9.259 11.464 0.2017 0.2616 -0.1917 21023TIP3 H119643 2.246 9.192 11.396 0.0228 1.3539 -1.3086 21023TIP3 H219644 2.317 9.317 11.444 -0.7848 1.4748 -0.4204 21024TIP3 OH219645 9.196 4.364 11.081 0.6980 0.1003 0.2629 21024TIP3 H119646 9.217 4.316 11.161 1.1674 0.0941 0.1432 21024TIP3 H219647 9.236 4.450 11.094 0.3983 0.2466 0.2173 21025TIP3 OH219648 11.331 10.108 0.232 0.5549 0.5529 -0.2220 21025TIP3 H119649 11.349 10.201 0.224 -0.7947 0.8347 -0.2283 21025TIP3 H219650 11.255 10.103 0.289 0.6531 -0.5523 -0.1640 21026TIP3 OH219651 2.996 3.604 0.352 -0.0929 -0.4054 0.4655 21026TIP3 H119652 2.981 3.664 0.426 -0.8452 0.4700 -0.3736 21026TIP3 H219653 2.910 3.593 0.312 0.5842 0.5891 -1.3571 21027TIP3 OH219654 11.592 9.776 10.853 -0.4466 0.2366 0.4778 21027TIP3 H119655 11.616 9.698 10.903 0.6910 0.6153 0.5358 21027TIP3 H219656 11.601 9.749 10.761 -1.3875 -0.0961 0.4652 21028TIP3 OH219657 1.911 5.943 1.119 0.1108 -0.1659 0.2417 21028TIP3 H119658 1.826 5.986 1.106 -0.2363 -0.9876 -0.3400 21028TIP3 H219659 1.940 5.921 1.030 0.7775 -0.1896 0.4585 21029TIP3 OH219660 5.107 3.152 3.272 0.0537 0.1822 -0.5020 21029TIP3 H119661 5.183 3.188 3.318 1.1489 -1.5271 -0.8854 21029TIP3 H219662 5.034 3.166 3.332 0.3054 3.2148 -0.7271 21030TIP3 OH219663 5.609 9.655 12.486 -0.3547 -0.6084 -0.7792 21030TIP3 H119664 5.520 9.689 12.480 -0.3089 -0.0586 1.1721 21030TIP3 H219665 5.658 9.705 12.420 -0.7907 1.5159 0.4156 21031TIP3 OH219666 10.408 6.942 2.266 -1.0074 -0.5371 0.9263 21031TIP3 H119667 10.456 7.010 2.314 -0.5549 -0.3375 0.2148 21031TIP3 H219668 10.365 6.990 2.195 -0.0380 -1.0920 -0.0608 21032TIP3 OH219669 0.562 6.722 12.548 0.0400 0.1202 -0.2202 21032TIP3 H119670 0.598 6.715 12.460 -1.3603 -0.2762 -0.7908 21032TIP3 H219671 0.486 6.778 12.539 -0.0599 0.1643 0.7629 21033TIP3 OH219672 7.599 9.020 5.130 -0.0421 -0.1290 0.2649 21033TIP3 H119673 7.611 9.026 5.035 -0.1869 0.4906 0.2832 21033TIP3 H219674 7.665 9.078 5.167 -0.8948 0.7123 0.4863 21034TIP3 OH219675 4.633 1.412 1.712 -0.7575 0.1248 0.0863 21034TIP3 H119676 4.722 1.420 1.747 -1.0360 -0.7004 1.0246 21034TIP3 H219677 4.607 1.502 1.694 0.2912 0.3721 -0.2690 21035TIP3 OH219678 11.364 3.031 11.717 -0.0514 -0.7059 -0.8763 21035TIP3 H119679 11.352 3.008 11.809 -1.0682 -3.1264 -1.5225 21035TIP3 H219680 11.436 3.094 11.716 3.4330 -4.2514 1.1864 21036TIP3 OH219681 8.867 7.436 1.705 -0.1443 0.1296 -0.0314 21036TIP3 H119682 8.785 7.414 1.660 -1.4215 0.7767 1.8620 21036TIP3 H219683 8.896 7.517 1.664 -2.8097 2.3150 2.0240 21037TIP3 OH219684 5.302 1.963 13.069 0.2750 0.3266 -0.0188 21037TIP3 H119685 5.273 1.896 13.007 1.4216 0.2538 -0.4906 21037TIP3 H219686 5.336 1.913 13.143 0.9861 0.3791 -0.3037 21038TIP3 OH219687 9.758 7.997 12.064 0.5379 -0.3180 0.0343 21038TIP3 H119688 9.753 8.051 12.142 -2.0647 1.1020 -0.9753 21038TIP3 H219689 9.824 8.039 12.010 0.6777 0.0788 0.5093 21039TIP3 OH219690 1.958 7.920 3.350 -0.4036 -0.0261 -0.4433 21039TIP3 H119691 2.041 7.887 3.315 -0.5705 -0.7136 -0.1920 21039TIP3 H219692 1.975 8.014 3.365 1.5205 -0.7232 2.8800 21040TIP3 OH219693 4.208 1.622 9.486 0.2972 0.0600 0.3432 21040TIP3 H119694 4.273 1.657 9.547 -0.5143 -1.2943 2.0815 21040TIP3 H219695 4.124 1.648 9.523 -0.2297 1.9557 -1.9791 21041TIP3 OH219696 10.782 8.816 0.518 -0.3972 -0.2071 0.7154 21041TIP3 H119697 10.734 8.790 0.439 0.5381 -1.7293 0.6096 21041TIP3 H219698 10.756 8.752 0.584 0.5779 -0.3448 0.9853 21042TIP3 OH219699 5.652 2.395 9.202 0.0135 -0.3633 -0.1993 21042TIP3 H119700 5.627 2.306 9.180 1.4585 -0.7545 -0.3478 21042TIP3 H219701 5.718 2.419 9.137 -1.1631 1.2609 -0.8863 21043TIP3 OH219702 11.454 1.932 3.912 -0.6418 -0.8317 0.0735 21043TIP3 H119703 11.464 1.915 3.818 -1.5296 0.2550 -0.2430 21043TIP3 H219704 11.362 1.960 3.921 -0.2398 0.2408 1.0611 21044TIP3 OH219705 5.752 1.618 13.020 0.1900 1.1635 -0.2337 21044TIP3 H119706 5.773 1.649 13.108 2.4414 1.7608 -0.9111 21044TIP3 H219707 5.798 1.679 12.962 0.1002 -0.1729 -1.7751 21045TIP3 OH219708 2.232 6.323 2.467 0.0413 0.0455 -0.4190 21045TIP3 H119709 2.248 6.304 2.374 0.3656 1.0991 -0.5941 21045TIP3 H219710 2.277 6.407 2.482 -0.6909 0.2888 0.4883 21046TIP3 OH219711 2.283 4.409 2.171 0.0887 0.3574 0.6058 21046TIP3 H119712 2.295 4.315 2.156 0.3823 0.4744 0.1077 21046TIP3 H219713 2.188 4.420 2.177 0.0681 -0.0219 1.0118 21047TIP3 OH219714 3.404 11.776 5.178 0.0377 -0.1003 -0.7805 21047TIP3 H119715 3.319 11.734 5.167 -1.0678 1.4694 1.0199 21047TIP3 H219716 3.461 11.734 5.114 -1.7383 -2.1366 -1.1274 21048TIP3 OH219717 8.676 10.723 0.362 0.2144 0.5105 -0.8981 21048TIP3 H119718 8.674 10.643 0.311 0.0984 -0.2605 0.2819 21048TIP3 H219719 8.767 10.751 0.360 0.4634 -0.2510 -0.4174 21049TIP3 OH219720 7.357 1.258 12.004 -0.2133 0.1248 -0.0628 21049TIP3 H119721 7.319 1.343 11.981 -1.1973 0.0244 1.0787 21049TIP3 H219722 7.347 1.253 12.099 3.8435 0.5969 0.5352 21050TIP3 OH219723 2.496 4.315 3.466 0.7294 0.2639 0.3850 21050TIP3 H119724 2.445 4.321 3.546 1.3568 -2.3605 1.0581 21050TIP3 H219725 2.482 4.399 3.422 -0.9107 1.1369 2.4468 21051TIP3 OH219726 9.015 10.881 2.053 0.6691 0.0669 -0.0913 21051TIP3 H119727 8.932 10.920 2.028 0.5948 0.0643 0.1479 21051TIP3 H219728 8.999 10.787 2.050 -0.1225 0.0551 2.4921 21052TIP3 OH219729 10.392 3.502 10.742 0.5206 0.2506 -1.0618 21052TIP3 H119730 10.419 3.559 10.814 -2.6726 0.4407 0.1714 21052TIP3 H219731 10.382 3.415 10.782 0.3475 -0.0298 -1.6886 21053TIP3 OH219732 10.099 10.546 12.682 0.1767 -0.3623 0.1790 21053TIP3 H119733 10.102 10.565 12.776 1.1783 2.6119 -0.3488 21053TIP3 H219734 10.034 10.476 12.674 -1.2164 0.4588 2.8999 21054TIP3 OH219735 8.961 4.601 1.913 -0.0356 -0.4307 0.1962 21054TIP3 H119736 8.996 4.691 1.913 -0.7491 -0.1457 -0.3855 21054TIP3 H219737 8.981 4.568 2.000 -0.6028 0.6234 0.7444 21055TIP3 OH219738 9.017 5.406 0.317 -0.5156 0.2868 -0.4387 21055TIP3 H119739 9.082 5.399 0.387 1.0861 0.7950 -1.8020 21055TIP3 H219740 8.975 5.491 0.331 -0.0821 0.4612 -0.1990 21056TIP3 OH219741 6.225 11.698 12.548 0.0756 0.4184 0.6869 21056TIP3 H119742 6.168 11.686 12.624 -0.1730 0.2708 0.4750 21056TIP3 H219743 6.187 11.771 12.499 -0.2139 -0.0009 0.2840 21057TIP3 OH219744 2.840 5.050 0.705 -0.0394 -0.0848 0.3264 21057TIP3 H119745 2.893 5.108 0.650 -0.6804 -0.7364 -1.0432 21057TIP3 H219746 2.757 5.097 0.716 -1.0115 -1.1702 -1.7931 21058TIP3 OH219747 11.094 3.017 2.049 -0.2501 -0.2100 0.1906 21058TIP3 H119748 11.001 3.003 2.068 -0.2916 0.6670 0.6954 21058TIP3 H219749 11.094 3.053 1.960 -0.2707 -1.5631 -0.3833 21059TIP3 OH219750 0.035 3.480 1.019 0.3671 -0.3825 -0.1889 21059TIP3 H119751 0.077 3.538 0.955 0.4771 0.6503 0.7662 21059TIP3 H219752 0.085 3.494 1.100 -1.4825 0.5320 0.8663 21060TIP3 OH219753 7.475 7.968 11.197 0.2490 -0.1639 -0.3635 21060TIP3 H119754 7.420 8.041 11.168 -2.1895 -1.5325 0.5609 21060TIP3 H219755 7.460 7.963 11.292 -1.4725 -3.1754 -0.6757 21061TIP3 OH219756 1.885 3.837 11.685 -0.3015 0.4979 0.1786 21061TIP3 H119757 1.893 3.773 11.615 0.9708 0.7122 0.1015 21061TIP3 H219758 1.927 3.916 11.650 -1.6002 1.3075 0.3706 21062TIP3 OH219759 7.100 2.476 2.761 0.5324 1.2636 -0.2947 21062TIP3 H119760 7.193 2.466 2.780 0.9827 1.4336 -2.2340 21062TIP3 H219761 7.086 2.428 2.679 -1.7219 -1.2913 1.3828 21063TIP3 OH219762 1.695 5.598 10.162 0.2083 0.2948 0.3815 21063TIP3 H119763 1.637 5.525 10.183 -1.1542 0.9202 -1.0486 21063TIP3 H219764 1.782 5.559 10.158 -0.7974 -2.1127 -3.7880 21064TIP3 OH219765 9.916 4.076 1.351 0.0753 0.2775 0.0413 21064TIP3 H119766 9.893 4.142 1.286 -1.0716 -0.7902 -0.6717 21064TIP3 H219767 9.941 3.999 1.299 -3.6711 -1.6070 0.7155 21065TIP3 OH219768 4.850 10.035 1.341 0.0910 0.2834 0.0476 21065TIP3 H119769 4.860 9.950 1.299 2.4559 0.7960 -0.5737 21065TIP3 H219770 4.873 10.019 1.433 -1.2639 -0.0716 0.3441 21066TIP3 OH219771 6.833 6.854 3.850 0.2436 0.3693 -0.0352 21066TIP3 H119772 6.922 6.856 3.814 0.4233 2.2091 0.4285 21066TIP3 H219773 6.834 6.781 3.912 0.2108 -2.2824 -2.8832 21067TIP3 OH219774 8.939 4.541 1.627 -0.1039 0.2944 -0.2716 21067TIP3 H119775 8.927 4.622 1.576 -0.2374 -0.8789 -2.2134 21067TIP3 H219776 8.908 4.564 1.715 -1.8706 1.8538 -1.2085 21068TIP3 OH219777 0.622 7.247 12.900 0.1014 0.1047 -0.7254 21068TIP3 H119778 0.607 7.235 12.807 0.5303 -1.3085 -0.6329 21068TIP3 H219779 0.641 7.159 12.933 0.3168 0.6325 0.6289 21069TIP3 OH219780 10.223 6.244 2.216 -0.2789 0.0185 0.3029 21069TIP3 H119781 10.273 6.167 2.245 0.6543 0.0625 -1.0963 21069TIP3 H219782 10.283 6.291 2.158 -1.4448 0.8614 -0.2574 21070TIP3 OH219783 0.669 9.609 11.080 -1.1626 -0.0203 -0.0661 21070TIP3 H119784 0.736 9.542 11.090 -0.6634 0.2806 -1.2203 21070TIP3 H219785 0.683 9.669 11.153 0.8707 0.9095 -1.1479 21071TIP3 OH219786 3.259 11.404 11.477 -0.1020 0.9429 -0.5010 21071TIP3 H119787 3.250 11.312 11.501 -0.8585 1.4445 1.2948 21071TIP3 H219788 3.257 11.404 11.381 2.3978 -1.1297 -0.6728 21072TIP3 OH219789 0.587 6.452 10.000 0.1965 0.3624 -0.0629 21072TIP3 H119790 0.564 6.408 9.918 -1.9421 -0.6812 1.0308 21072TIP3 H219791 0.683 6.450 10.002 0.2922 0.1394 -2.3622 21073TIP3 OH219792 7.987 4.317 10.234 0.2208 -0.2361 0.0343 21073TIP3 H119793 8.019 4.289 10.149 0.1121 -0.1007 -0.0511 21073TIP3 H219794 8.052 4.283 10.297 1.7326 1.8805 -0.2832 21074TIP3 OH219795 2.264 2.674 12.598 -0.3087 -0.0923 -0.4962 21074TIP3 H119796 2.315 2.677 12.517 -0.6139 -2.4021 -0.8404 21074TIP3 H219797 2.314 2.727 12.660 1.6384 -0.8886 -1.3076 21075TIP3 OH219798 2.539 10.197 0.190 -0.1252 -0.3688 -0.5419 21075TIP3 H119799 2.468 10.249 0.152 0.0844 -0.5670 -1.2176 21075TIP3 H219800 2.577 10.255 0.257 0.1689 0.3995 -1.3474 21076TIP3 OH219801 2.878 5.176 11.341 -0.5487 0.1600 0.0687 21076TIP3 H119802 2.891 5.169 11.435 -1.0605 -3.5781 0.0481 21076TIP3 H219803 2.783 5.171 11.329 -0.4455 -0.4205 -0.6337 21077TIP3 OH219804 4.021 1.690 3.874 -0.2872 -0.7486 0.0276 21077TIP3 H119805 4.049 1.749 3.944 0.0212 -0.2577 -0.5043 21077TIP3 H219806 4.040 1.737 3.794 -1.6881 -0.8372 -0.3806 21078TIP3 OH219807 11.144 0.486 10.353 0.0134 -0.8337 0.0839 21078TIP3 H119808 11.207 0.471 10.423 -0.6757 0.1547 0.9505 21078TIP3 H219809 11.080 0.415 10.363 -0.3373 -0.4365 0.7774 21079TIP3 OH219810 3.664 8.475 4.238 -0.0216 0.1928 -0.3412 21079TIP3 H119811 3.681 8.566 4.214 -0.0243 0.7982 1.7815 21079TIP3 H219812 3.747 8.430 4.221 0.2960 0.8004 -0.4397 21080TIP3 OH219813 8.472 10.837 11.097 -0.0513 0.0066 0.4051 21080TIP3 H119814 8.473 10.868 11.006 -2.4445 0.5805 0.4993 21080TIP3 H219815 8.561 10.808 11.113 0.7893 1.1783 -1.6808 21081TIP3 OH219816 10.567 4.386 12.977 0.4828 0.1849 0.2807 21081TIP3 H119817 10.497 4.337 13.020 1.6359 -0.7732 1.1090 21081TIP3 H219818 10.561 4.359 12.885 -0.8183 0.8421 0.1486 21082TIP3 OH219819 7.367 1.346 1.925 -0.1833 0.0919 -0.0405 21082TIP3 H119820 7.329 1.285 1.862 -0.6761 0.6780 -0.3152 21082TIP3 H219821 7.310 1.423 1.923 0.1780 0.3929 0.6249 21083TIP3 OH219822 5.671 9.406 13.103 -0.0592 0.1736 0.4767 21083TIP3 H119823 5.681 9.499 13.123 1.2957 0.8390 -2.7780 21083TIP3 H219824 5.753 9.366 13.132 -0.2180 0.1736 0.9305 21084TIP3 OH219825 8.781 4.322 4.623 0.4317 0.4763 0.3419 21084TIP3 H119826 8.763 4.248 4.566 0.4385 1.2566 -0.7141 21084TIP3 H219827 8.730 4.306 4.702 -1.2852 0.3992 -0.7439 21085TIP3 OH219828 11.525 3.822 10.829 0.3536 0.5570 -0.3978 21085TIP3 H119829 11.455 3.812 10.764 -1.8024 1.9757 1.5246 21085TIP3 H219830 11.513 3.748 10.889 0.2534 1.0227 0.1599 21086TIP3 OH219831 4.878 9.897 3.857 -0.3910 -0.2182 -0.1431 21086TIP3 H119832 4.920 9.811 3.863 1.9899 0.7746 -1.2342 21086TIP3 H219833 4.933 9.946 3.795 -3.0676 1.3205 -1.4622 21087TIP3 OH219834 2.384 9.953 10.420 0.1991 -0.5319 -0.1252 21087TIP3 H119835 2.372 10.010 10.496 -0.6370 -1.1769 0.2492 21087TIP3 H219836 2.346 10.001 10.347 0.5093 -0.1391 -0.0303 21088TIP3 OH219837 6.126 5.150 4.596 -0.6442 0.2206 0.1923 21088TIP3 H119838 6.156 5.232 4.636 -0.4271 0.8618 -1.1841 21088TIP3 H219839 6.038 5.171 4.563 0.3633 0.7606 -2.3861 21089TIP3 OH219840 11.010 6.507 3.033 -0.4237 -0.2542 0.5229 21089TIP3 H119841 11.017 6.589 3.082 0.0957 -0.3836 0.6804 21089TIP3 H219842 11.018 6.533 2.941 -1.2499 -0.0269 0.5116 21090TIP3 OH219843 5.014 0.335 2.328 0.1666 0.4623 0.3932 21090TIP3 H119844 5.081 0.333 2.397 0.6941 0.9822 -0.0912 21090TIP3 H219845 4.971 0.420 2.340 0.7762 0.8936 -0.3827 21091TIP3 OH219846 5.628 3.173 1.289 0.4795 -0.5034 -0.1225 21091TIP3 H119847 5.570 3.246 1.270 0.3892 0.0369 1.9483 21091TIP3 H219848 5.711 3.197 1.250 0.2264 0.3211 -0.1799 21092TIP3 OH219849 6.226 3.341 9.098 0.4197 0.6306 -0.0138 21092TIP3 H119850 6.152 3.325 9.038 0.7176 1.3728 -0.6001 21092TIP3 H219851 6.301 3.355 9.040 0.6731 1.5751 0.5159 21093TIP3 OH219852 7.760 4.276 2.331 0.0461 -0.6418 0.0625 21093TIP3 H119853 7.670 4.273 2.362 -0.6487 -0.3077 -1.7942 21093TIP3 H219854 7.753 4.282 2.236 1.9986 0.9751 -0.0615 21094TIP3 OH219855 11.457 3.965 12.336 -0.5953 0.4382 0.5848 21094TIP3 H119856 11.526 3.904 12.363 -0.6662 0.2548 0.3433 21094TIP3 H219857 11.495 4.051 12.354 -0.8378 0.3192 1.7887 21095TIP3 OH219858 8.393 5.585 1.128 0.1289 0.0867 -0.2456 21095TIP3 H119859 8.391 5.674 1.162 -0.4698 -0.0332 0.0534 21095TIP3 H219860 8.302 5.555 1.134 0.3544 -0.6045 -0.1808 21096TIP3 OH219861 8.051 10.105 4.766 -0.2006 0.1228 0.5626 21096TIP3 H119862 7.975 10.057 4.733 0.2659 -1.6839 1.9212 21096TIP3 H219863 8.015 10.184 4.806 -1.0206 0.8996 -1.6076 21097TIP3 OH219864 6.268 8.389 4.408 0.2680 -0.8204 -0.3351 21097TIP3 H119865 6.273 8.370 4.502 0.0030 0.4317 -0.0522 21097TIP3 H219866 6.359 8.399 4.380 0.3411 -1.0866 -0.1944 21098TIP3 OH219867 7.456 3.299 1.024 -0.3954 -0.7233 -0.1557 21098TIP3 H119868 7.416 3.357 1.089 2.1120 0.6027 0.3663 21098TIP3 H219869 7.491 3.226 1.075 -0.1947 -0.7088 -0.2679 21099TIP3 OH219870 3.955 6.368 4.662 -0.2718 -0.0640 0.3906 21099TIP3 H119871 3.894 6.438 4.681 0.5975 0.5806 0.8752 21099TIP3 H219872 4.026 6.380 4.724 0.8522 -0.1671 -0.8184 21100TIP3 OH219873 2.499 1.636 11.648 -0.2082 -0.6496 0.2130 21100TIP3 H119874 2.579 1.588 11.668 -0.8401 -0.6595 3.3337 21100TIP3 H219875 2.528 1.711 11.597 1.6684 -1.1070 0.5388 21101TIP3 OH219876 2.357 1.748 9.041 0.2023 -0.1461 -0.6990 21101TIP3 H119877 2.294 1.678 9.060 -2.0256 2.1711 1.0486 21101TIP3 H219878 2.349 1.763 8.947 1.2215 -2.5702 -1.2569 21102TIP3 OH219879 7.371 1.396 9.760 -0.2846 0.4930 0.3428 21102TIP3 H119880 7.332 1.415 9.675 -2.1342 -0.0113 1.0425 21102TIP3 H219881 7.310 1.433 9.824 0.9422 0.6587 1.4816 21103TIP3 OH219882 10.130 10.795 9.995 0.3900 -0.5151 -0.1777 21103TIP3 H119883 10.223 10.788 9.976 0.4828 0.3685 -0.1269 21103TIP3 H219884 10.119 10.886 10.025 -0.2863 -0.9310 0.9168 21104TIP3 OH219885 1.183 11.000 3.481 0.8900 0.9406 0.3553 21104TIP3 H119886 1.119 11.060 3.519 0.6643 0.7275 0.3145 21104TIP3 H219887 1.147 10.913 3.497 0.8850 0.8396 -0.1869 21105TIP3 OH219888 2.037 1.644 12.124 0.1947 0.1016 0.0875 21105TIP3 H119889 2.042 1.681 12.036 -0.4832 -2.0044 -0.9194 21105TIP3 H219890 2.011 1.553 12.110 2.5673 -1.0562 2.3151 21106TIP3 OH219891 5.686 8.748 9.469 -0.3846 0.4791 -0.0745 21106TIP3 H119892 5.606 8.762 9.520 -1.5445 -4.9599 0.2052 21106TIP3 H219893 5.654 8.725 9.382 0.9594 0.0774 -0.4746 21107TIP3 OH219894 8.233 3.505 8.507 -0.0919 0.1132 0.0307 21107TIP3 H119895 8.267 3.424 8.545 0.8793 0.5357 0.1052 21107TIP3 H219896 8.244 3.492 8.413 -2.1965 -0.8013 -0.1393 21108TIP3 OH219897 3.147 3.509 10.557 -0.1703 -0.0479 1.2107 21108TIP3 H119898 3.231 3.524 10.514 -1.0435 -0.1237 -0.5828 21108TIP3 H219899 3.090 3.578 10.524 -1.2439 -0.9173 1.1834 21109TIP3 OH219900 6.572 5.681 12.648 -0.1259 -0.0698 0.3873 21109TIP3 H119901 6.582 5.623 12.573 -1.1567 0.7438 -0.4219 21109TIP3 H219902 6.564 5.623 12.723 -2.6734 -1.0688 -0.5700 21110TIP3 OH219903 6.928 10.366 2.602 -0.1853 -0.2825 -0.4626 21110TIP3 H119904 6.907 10.380 2.510 -0.4688 -0.7201 -0.4703 21110TIP3 H219905 6.955 10.452 2.635 -2.1991 0.3647 -0.3895 21111TIP3 OH219906 6.573 1.766 3.818 -0.7894 0.2099 -0.4187 21111TIP3 H119907 6.601 1.749 3.908 -0.2422 -0.9463 -0.7888 21111TIP3 H219908 6.653 1.791 3.772 -1.0220 0.5521 -0.6349 21112TIP3 OH219909 5.147 7.149 1.533 0.1171 0.3244 0.5859 21112TIP3 H119910 5.184 7.067 1.501 -0.7045 0.2530 -0.2460 21112TIP3 H219911 5.222 7.201 1.559 0.6209 -1.0069 1.9583 21113TIP3 OH219912 5.534 11.257 1.412 0.2902 0.6279 0.2456 21113TIP3 H119913 5.505 11.297 1.330 1.7134 0.6219 -0.2958 21113TIP3 H219914 5.484 11.175 1.419 -0.0404 0.7674 -0.4805 21114TIP3 OH219915 4.280 1.382 9.401 -0.8043 -0.5320 0.6295 21114TIP3 H119916 4.248 1.471 9.415 -1.5877 -0.9571 1.6584 21114TIP3 H219917 4.278 1.370 9.306 2.1386 1.5529 0.1474 21115TIP3 OH219918 6.566 4.762 1.717 -0.5033 0.5487 -0.6062 21115TIP3 H119919 6.550 4.826 1.787 0.0837 0.0032 0.0394 21115TIP3 H219920 6.600 4.685 1.763 1.9747 0.9172 -1.6565 21116TIP3 OH219921 7.698 3.607 10.812 0.6094 0.4113 -0.2799 21116TIP3 H119922 7.763 3.676 10.827 0.2333 0.3758 1.8387 21116TIP3 H219923 7.614 3.651 10.819 0.3261 0.4589 -3.0672 21117TIP3 OH219924 4.096 5.358 3.028 0.1679 -0.3683 0.1195 21117TIP3 H119925 4.081 5.356 2.934 -0.8794 0.5317 0.2432 21117TIP3 H219926 4.059 5.441 3.057 1.8694 0.0993 1.1118 21118TIP3 OH219927 8.679 10.963 8.746 0.1160 -0.2014 -0.0535 21118TIP3 H119928 8.674 11.021 8.671 0.8752 2.3315 1.7339 21118TIP3 H219929 8.752 10.905 8.727 0.3571 0.4549 -1.2168 21119TIP3 OH219930 5.722 5.641 0.203 0.0782 0.8590 -0.7416 21119TIP3 H119931 5.691 5.661 0.114 2.6005 -0.4367 -2.0195 21119TIP3 H219932 5.811 5.676 0.205 0.5435 -0.3214 0.8168 21120TIP3 OH219933 1.329 1.953 0.055 -0.1237 -0.2703 0.3668 21120TIP3 H119934 1.239 1.924 0.063 -0.6057 0.9169 -0.4836 21120TIP3 H219935 1.380 1.873 0.045 -1.4557 -0.8681 -2.6302 21121TIP3 OH219936 10.603 0.368 8.054 0.8540 -0.1839 -0.2370 21121TIP3 H119937 10.691 0.401 8.040 0.3383 1.6481 0.5868 21121TIP3 H219938 10.550 0.412 7.987 0.4575 -0.8164 -0.3490 21122TIP3 OH219939 3.187 8.909 11.846 -0.1678 -0.4140 -0.1865 21122TIP3 H119940 3.128 8.952 11.785 -0.9266 -1.2582 -0.0757 21122TIP3 H219941 3.147 8.922 11.932 -0.1024 -0.8215 -0.0896 21123TIP3 OH219942 3.942 8.774 4.199 -0.3891 0.0696 -0.2245 21123TIP3 H119943 3.960 8.693 4.246 -0.0867 0.5328 0.4893 21123TIP3 H219944 3.847 8.772 4.183 -0.9644 0.9002 2.4559 21124TIP3 OH219945 5.276 5.902 0.063 -0.0518 0.6074 -0.0094 21124TIP3 H119946 5.297 5.850 -0.014 3.1516 -0.2493 1.2795 21124TIP3 H219947 5.311 5.989 0.043 1.5365 0.1677 0.7221 21125TIP3 OH219948 5.919 8.033 12.120 -0.2205 0.4551 0.1533 21125TIP3 H119949 6.006 8.001 12.095 -1.1408 -3.3294 1.0891 21125TIP3 H219950 5.867 8.024 12.040 -0.4574 -0.3677 0.3916 21126TIP3 OH219951 6.071 11.806 8.725 -0.7696 -0.3822 -0.5295 21126TIP3 H119952 5.996 11.760 8.687 0.4189 -1.9239 -1.0768 21126TIP3 H219953 6.121 11.738 8.770 -0.6344 0.9317 1.4183 21127TIP3 OH219954 11.731 6.042 2.948 0.1248 0.5482 0.6071 21127TIP3 H119955 11.638 6.037 2.925 0.1680 2.1844 -0.0325 21127TIP3 H219956 11.737 5.994 3.031 -1.3222 0.5828 0.7652 21128TIP3 OH219957 5.405 10.428 3.762 -0.0546 0.3177 0.1776 21128TIP3 H119958 5.482 10.459 3.715 -1.3668 0.2594 -2.1203 21128TIP3 H219959 5.348 10.504 3.767 -1.0908 -0.3648 -0.8361 21129TIP3 OH219960 1.559 5.019 11.448 -0.5837 -0.4317 -0.3875 21129TIP3 H119961 1.651 4.998 11.432 0.3125 2.2428 0.6660 21129TIP3 H219962 1.548 5.008 11.542 -0.8257 0.9186 -0.2445 21130TIP3 OH219963 1.781 7.358 0.031 0.1039 0.8307 -0.3256 21130TIP3 H119964 1.813 7.391 -0.052 0.9429 2.7909 0.7040 21130TIP3 H219965 1.688 7.381 0.032 -0.3474 -0.8464 -1.4523 21131TIP3 OH219966 8.830 1.292 13.155 -0.3152 -0.5613 -0.3807 21131TIP3 H119967 8.774 1.354 13.109 -0.5147 0.4872 1.2050 21131TIP3 H219968 8.918 1.330 13.149 -0.7454 1.2403 2.5665 21132TIP3 OH219969 2.451 4.989 4.299 -0.5479 -0.7616 0.0392 21132TIP3 H119970 2.520 4.930 4.268 -1.3376 -0.8582 -1.5741 21132TIP3 H219971 2.385 4.989 4.230 -1.0228 1.2728 0.4120 21133TIP3 OH219972 5.225 9.359 12.485 0.1156 0.2229 0.4086 21133TIP3 H119973 5.255 9.269 12.475 0.6512 0.2466 1.6781 21133TIP3 H219974 5.217 9.391 12.395 0.5237 -0.8883 -0.0448 21134TIP3 OH219975 10.681 1.051 1.889 0.1108 -0.5006 -0.0107 21134TIP3 H119976 10.697 1.097 1.970 -0.2241 -0.8813 0.2776 21134TIP3 H219977 10.645 0.967 1.916 0.7408 -0.9507 -0.5204 21135TIP3 OH219978 9.809 0.593 10.281 -0.2910 0.1315 -0.2498 21135TIP3 H119979 9.887 0.575 10.334 -1.1445 0.7465 1.2796 21135TIP3 H219980 9.736 0.584 10.342 -1.2526 1.8645 -1.0674 21136TIP3 OH219981 0.742 3.187 8.550 0.3832 -0.0809 0.4094 21136TIP3 H119982 0.724 3.119 8.615 0.3507 -0.4645 0.0060 21136TIP3 H219983 0.837 3.181 8.535 0.0992 -1.4838 -1.1721 21137TIP3 OH219984 8.754 10.233 12.705 0.1009 0.0572 0.7493 21137TIP3 H119985 8.794 10.314 12.677 0.4778 -0.6770 -0.9324 21137TIP3 H219986 8.662 10.241 12.680 0.2371 -0.2115 0.1476 21138TIP3 OH219987 6.649 4.814 0.321 0.2443 -0.0259 0.0825 21138TIP3 H119988 6.650 4.783 0.231 0.2822 1.6077 -0.5214 21138TIP3 H219989 6.717 4.881 0.324 -0.8741 1.1424 0.8375 21139TIP3 OH219990 1.832 2.613 1.588 -0.0856 -0.1448 0.2188 21139TIP3 H119991 1.804 2.547 1.652 1.6169 0.0922 1.2660 21139TIP3 H219992 1.759 2.619 1.526 -1.5816 -0.7605 1.8425 21140TIP3 OH219993 7.572 3.244 3.323 -0.6444 -0.1260 -0.0803 21140TIP3 H119994 7.494 3.193 3.305 -1.0361 -0.4804 2.3858 21140TIP3 H219995 7.615 3.200 3.396 1.2473 0.7425 -0.5792 21141TIP3 OH219996 9.870 4.927 12.060 -0.1253 0.0623 -0.2321 21141TIP3 H119997 9.936 4.891 12.119 -2.0747 -1.3342 1.2555 21141TIP3 H219998 9.832 5.001 12.108 -0.7032 -0.1311 -0.3818 21142TIP3 OH219999 4.882 4.058 0.980 0.0865 0.6184 0.0800 21142TIP3 H120000 4.848 3.996 0.915 -1.0896 -0.1676 1.3731 21142TIP3 H220001 4.961 4.016 1.014 1.1194 1.3713 -1.3149 21143TIP3 OH220002 4.630 5.235 3.683 -0.5063 0.6595 -0.0435 21143TIP3 H120003 4.670 5.150 3.703 -1.2995 0.0952 -0.8080 21143TIP3 H220004 4.538 5.224 3.706 -0.9651 0.7380 -1.7410 21144TIP3 OH220005 5.262 4.574 1.281 0.4218 0.0635 -0.0132 21144TIP3 H120006 5.196 4.529 1.334 -0.7388 0.9241 -0.6842 21144TIP3 H220007 5.315 4.503 1.245 0.6963 -0.5770 1.5778 21145TIP3 OH220008 2.475 9.726 12.084 -0.4661 1.0238 0.1350 21145TIP3 H120009 2.555 9.673 12.091 -0.5955 0.7790 -0.2079 21145TIP3 H220010 2.505 9.810 12.049 -0.3874 0.8624 -0.1875 21146TIP3 OH220011 3.325 8.196 2.613 -0.8600 -0.5161 0.6060 21146TIP3 H120012 3.366 8.177 2.697 0.1104 -0.1542 0.2240 21146TIP3 H220013 3.397 8.202 2.551 -1.5108 -0.1601 -0.1415 21147TIP3 OH220014 11.599 8.444 7.970 0.6079 -0.0999 0.8598 21147TIP3 H120015 11.608 8.349 7.977 0.6444 -0.3308 -1.4627 21147TIP3 H220016 11.517 8.456 7.922 -0.0593 1.1225 2.2427 21148TIP3 OH220017 0.443 6.403 3.997 0.2750 0.1218 0.3008 21148TIP3 H120018 0.384 6.390 3.923 0.2979 -0.3404 0.3572 21148TIP3 H220019 0.465 6.314 4.026 0.4124 0.2956 0.7445 21149TIP3 OH220020 10.315 6.132 11.189 0.1671 -0.4691 -0.2805 21149TIP3 H120021 10.350 6.141 11.278 0.7202 1.7090 -0.6423 21149TIP3 H220022 10.268 6.214 11.174 -0.1588 -0.9182 -1.8949 21150TIP3 OH220023 5.830 0.979 9.128 0.0484 0.0062 0.1978 21150TIP3 H120024 5.819 1.048 9.062 0.6467 -0.8722 -0.8619 21150TIP3 H220025 5.783 0.904 9.092 1.6663 -0.9686 -0.0230 21151TIP3 OH220026 9.599 7.045 1.024 -0.8799 -0.1361 0.2756 21151TIP3 H120027 9.555 6.960 1.022 1.4816 -1.4282 -0.6699 21151TIP3 H220028 9.655 7.041 1.102 0.9996 -0.4672 -1.0232 21152TIP3 OH220029 9.501 9.026 2.378 0.6707 0.2965 -0.0579 21152TIP3 H120030 9.564 9.068 2.436 0.3978 0.8307 -0.1444 21152TIP3 H220031 9.426 9.008 2.435 0.8856 -0.3166 0.0393 21153TIP3 OH220032 0.263 8.144 9.550 0.8405 0.0426 -0.4377 21153TIP3 H120033 0.245 8.110 9.637 1.9713 1.5224 0.4285 21153TIP3 H220034 0.281 8.066 9.497 0.9661 -0.8385 0.8502 21154TIP3 OH220035 8.228 10.309 10.206 0.9790 0.1026 0.2707 21154TIP3 H120036 8.218 10.376 10.139 -1.0927 -1.3243 -0.9878 21154TIP3 H220037 8.249 10.357 10.286 -2.0069 2.4806 -0.1822 21155TIP3 OH220038 4.101 5.206 13.138 0.1760 -0.0929 -0.2403 21155TIP3 H120039 4.019 5.235 13.179 0.2948 -0.4313 0.2366 21155TIP3 H220040 4.169 5.256 13.182 0.3306 -0.6695 0.1867 21156TIP3 OH220041 7.539 3.929 4.026 0.1623 0.4029 -0.1154 21156TIP3 H120042 7.538 3.862 4.095 2.1176 0.2529 -0.1680 21156TIP3 H220043 7.524 4.011 4.072 -1.5006 0.0267 0.0563 21157TIP3 OH220044 0.273 9.749 8.803 -0.2497 -0.3045 -0.0416 21157TIP3 H120045 0.269 9.771 8.896 -0.0859 -3.5839 0.8559 21157TIP3 H220046 0.184 9.760 8.771 -0.7130 -0.9263 0.9919 21158TIP3 OH220047 6.397 8.124 9.737 0.2030 -0.5626 0.3398 21158TIP3 H120048 6.441 8.067 9.801 -0.6510 1.4672 2.9597 21158TIP3 H220049 6.468 8.178 9.701 0.6169 -1.3016 0.0214 21159TIP3 OH220050 1.115 11.336 2.670 -0.2802 -0.2887 0.0080 21159TIP3 H120051 1.073 11.410 2.714 2.4445 -0.2098 2.8098 21159TIP3 H220052 1.044 11.294 2.622 -2.2922 3.0999 -0.3276 21160TIP3 OH220053 9.207 7.467 2.883 0.0252 0.1588 0.0447 21160TIP3 H120054 9.267 7.396 2.908 1.8279 2.1546 1.7800 21160TIP3 H220055 9.200 7.521 2.962 -0.6124 2.3503 -1.4291 21161TIP3 OH220056 1.545 8.121 3.997 -0.3115 -0.2385 -0.5703 21161TIP3 H120057 1.601 8.175 3.941 -0.9456 0.8765 -0.1816 21161TIP3 H220058 1.464 8.173 4.005 -0.6923 -0.9601 0.3594 21162TIP3 OH220059 3.622 10.709 11.191 0.2039 -0.2998 -0.0350 21162TIP3 H120060 3.633 10.801 11.216 -0.0510 -0.3067 0.1081 21162TIP3 H220061 3.533 10.705 11.155 -0.0643 -0.6403 0.6466 21163TIP3 OH220062 10.687 0.913 3.855 0.0251 -0.1776 -0.5036 21163TIP3 H120063 10.749 0.915 3.782 0.6576 -1.4749 -0.0331 21163TIP3 H220064 10.620 0.851 3.827 -0.9755 1.0720 -0.9254 21164TIP3 OH220065 9.410 10.340 9.941 0.0231 -0.0640 -0.2209 21164TIP3 H120066 9.389 10.433 9.930 -1.2073 -0.1498 1.1908 21164TIP3 H220067 9.450 10.334 10.027 0.2293 -0.8356 -0.3631 21165TIP3 OH220068 4.382 9.372 0.566 0.2739 -0.1966 -0.1495 21165TIP3 H120069 4.350 9.306 0.505 1.9741 -0.1059 -1.2090 21165TIP3 H220070 4.382 9.453 0.515 1.1211 0.0027 0.1475 21166TIP3 OH220071 5.475 0.992 10.840 0.1731 -0.0189 0.7044 21166TIP3 H120072 5.494 0.936 10.765 -2.5150 -0.2288 0.0791 21166TIP3 H220073 5.443 0.931 10.907 -0.4357 0.5064 0.8936 21167TIP3 OH220074 3.677 3.721 0.617 0.5274 0.0434 0.3270 21167TIP3 H120075 3.689 3.650 0.681 0.9024 1.1672 1.5351 21167TIP3 H220076 3.758 3.723 0.568 0.5475 -0.3079 0.3411 21168TIP3 OH220077 3.974 3.884 10.193 0.0564 0.1454 0.0437 21168TIP3 H120078 4.058 3.928 10.202 0.7074 -1.0479 -0.0363 21168TIP3 H220079 3.939 3.879 10.282 0.5943 -0.3341 0.2346 21169TIP3 OH220080 9.306 8.157 0.718 0.1162 0.2270 0.0133 21169TIP3 H120081 9.254 8.219 0.768 0.0604 -0.1379 0.4126 21169TIP3 H220082 9.245 8.117 0.657 -0.2072 -0.5898 0.8413 21170TIP3 OH220083 8.176 10.997 3.734 1.0351 -0.1179 0.0604 21170TIP3 H120084 8.181 10.972 3.826 -0.5809 -0.8306 0.0001 21170TIP3 H220085 8.139 10.920 3.691 -3.7491 1.9816 -0.2231 21171TIP3 OH220086 9.576 6.043 8.715 -0.0047 -0.1562 0.4060 21171TIP3 H120087 9.485 6.027 8.689 0.1320 1.8087 -1.5236 21171TIP3 H220088 9.621 5.960 8.700 -0.7082 -0.1050 -2.4540 21172TIP3 OH220089 8.175 8.781 12.960 0.1150 0.1692 0.4213 21172TIP3 H120090 8.240 8.724 12.917 0.4278 1.3888 -0.7781 21172TIP3 H220091 8.099 8.724 12.972 0.1276 -0.3277 -1.4829 21173TIP3 OH220092 3.218 11.563 12.624 0.5924 0.1077 -0.3593 21173TIP3 H120093 3.135 11.610 12.631 -0.2483 -1.4296 0.6062 21173TIP3 H220094 3.220 11.531 12.534 0.2423 0.3134 -0.4411 21174TIP3 OH220095 6.130 9.604 11.268 -0.6826 0.0865 0.6218 21174TIP3 H120096 6.103 9.513 11.284 -1.0621 0.1684 0.4798 21174TIP3 H220097 6.225 9.601 11.261 -0.7035 -0.3219 0.4981 21175TIP3 OH220098 4.704 10.162 5.258 0.9800 0.5197 0.5848 21175TIP3 H120099 4.626 10.130 5.303 0.4802 0.7608 -0.0916 21175TIP3 H220100 4.699 10.257 5.265 1.3825 0.5215 0.8214 21176TIP3 OH220101 6.336 2.084 11.992 0.4982 0.2136 -1.0890 21176TIP3 H120102 6.262 2.036 11.954 -0.8168 -1.6575 3.2745 21176TIP3 H220103 6.296 2.157 12.039 1.2653 -0.8070 1.3023 21177TIP3 OH220104 7.168 2.954 2.343 -0.0367 -0.1219 -0.1524 21177TIP3 H120105 7.208 2.960 2.257 0.8605 -3.0886 -0.0499 21177TIP3 H220106 7.093 2.896 2.330 0.6353 -1.3386 1.1853 21178TIP3 OH220107 6.518 5.523 3.760 0.2351 0.4460 0.2483 21178TIP3 H120108 6.500 5.611 3.728 -0.3449 -0.2412 -1.4178 21178TIP3 H220109 6.471 5.465 3.700 0.4430 -0.9983 1.4147 21179TIP3 OH220110 3.757 3.342 9.266 -0.4493 -0.0306 0.0031 21179TIP3 H120111 3.820 3.402 9.306 -0.8501 0.4200 -0.0390 21179TIP3 H220112 3.794 3.323 9.179 -0.3843 0.2543 -0.0331 21180TIP3 OH220113 6.999 1.863 9.353 -0.2751 0.4199 -0.1433 21180TIP3 H120114 7.075 1.844 9.407 -1.2793 0.4575 1.3312 21180TIP3 H220115 7.008 1.956 9.331 0.6780 0.1547 -0.9577 21181TIP3 OH220116 4.653 0.262 2.317 0.9847 -0.2335 0.3824 21181TIP3 H120117 4.691 0.197 2.259 1.3655 1.0366 -0.8273 21181TIP3 H220118 4.723 0.327 2.330 0.7588 -0.2554 1.9058 21182TIP3 OH220119 0.551 2.419 12.621 -0.8878 0.0656 -0.8391 21182TIP3 H120120 0.641 2.428 12.655 -0.8109 2.4185 -1.4888 21182TIP3 H220121 0.503 2.490 12.663 -2.2841 -0.7084 -1.0807 21183TIP3 OH220122 6.773 7.263 11.443 0.0262 0.2508 0.1404 21183TIP3 H120123 6.827 7.196 11.486 -0.8104 -0.6056 -0.1002 21183TIP3 H220124 6.693 7.217 11.420 -0.9748 1.5789 0.8291 21184TIP3 OH220125 5.864 4.146 9.590 -0.4676 0.2926 0.2162 21184TIP3 H120126 5.828 4.091 9.659 -0.5526 -1.2266 -0.9802 21184TIP3 H220127 5.953 4.112 9.577 0.2054 1.7439 0.7747 21185TIP3 OH220128 1.607 7.184 10.925 -0.8735 0.2267 0.4293 21185TIP3 H120129 1.597 7.089 10.923 0.9622 0.0101 -0.8464 21185TIP3 H220130 1.626 7.205 11.016 -1.8765 -0.5282 0.8361 21186TIP3 OH220131 7.226 7.594 11.595 0.0288 0.2306 -0.0501 21186TIP3 H120132 7.155 7.640 11.551 -2.3533 -2.8336 0.2344 21186TIP3 H220133 7.227 7.507 11.555 3.2827 -0.0953 0.4130 21187TIP3 OH220134 0.439 7.547 2.919 -0.1747 -0.1780 0.5891 21187TIP3 H120135 0.441 7.452 2.904 1.3198 -0.3747 1.7525 21187TIP3 H220136 0.485 7.584 2.844 0.5053 -0.5053 0.8369 21188TIP3 OH220137 0.729 8.181 4.248 -0.1743 0.2176 0.0600 21188TIP3 H120138 0.686 8.259 4.212 -0.7902 -1.6380 -3.7348 21188TIP3 H220139 0.822 8.196 4.231 -0.2699 0.2526 -0.4638 21189TIP3 OH220140 5.747 4.696 2.955 0.1847 -0.3954 -0.5455 21189TIP3 H120141 5.727 4.788 2.967 -0.2371 -0.3901 -1.2183 21189TIP3 H220142 5.718 4.676 2.866 3.3176 -0.3541 -1.7049 21190TIP3 OH220143 6.980 6.254 3.865 -0.4178 -0.2239 0.3742 21190TIP3 H120144 6.899 6.285 3.906 -0.4311 -0.1300 0.2766 21190TIP3 H220145 6.958 6.168 3.829 -0.9535 0.5299 -1.1547 21191TIP3 OH220146 7.859 7.606 3.590 -0.0807 -0.6753 -0.1612 21191TIP3 H120147 7.938 7.587 3.641 -0.0758 -1.6586 -0.5176 21191TIP3 H220148 7.880 7.578 3.501 -0.5332 -0.1352 -0.4464 21192TIP3 OH220149 11.155 11.736 12.027 -0.2274 -0.6546 -0.2113 21192TIP3 H120150 11.239 11.698 12.055 0.8683 0.8564 -1.2922 21192TIP3 H220151 11.174 11.828 12.012 -2.4077 0.0232 0.6975 21193TIP3 OH220152 4.166 9.186 12.933 0.2702 0.7078 -0.5627 21193TIP3 H120153 4.162 9.100 12.975 0.0917 1.8371 1.9547 21193TIP3 H220154 4.237 9.231 12.978 -0.5516 2.3422 -0.8231 21194TIP3 OH220155 8.692 9.139 4.066 -0.4349 -0.2197 -0.3719 21194TIP3 H120156 8.745 9.216 4.088 -1.3364 0.7524 -1.4948 21194TIP3 H220157 8.719 9.073 4.130 1.6198 0.4542 -0.4464 21195TIP3 OH220158 0.425 11.461 12.207 0.5199 -0.0743 0.0479 21195TIP3 H120159 0.429 11.543 12.257 -0.3974 0.5591 -0.8708 21195TIP3 H220160 0.428 11.392 12.273 1.7752 0.6887 0.8075 21196TIP3 OH220161 9.731 -0.005 1.557 -0.3825 0.2767 0.2873 21196TIP3 H120162 9.689 0.057 1.616 0.5194 -0.0269 1.2827 21196TIP3 H220163 9.823 -0.004 1.582 -0.1923 -0.7968 -0.2727 21197TIP3 OH220164 6.311 7.610 4.030 -0.2840 -0.6724 0.3668 21197TIP3 H120165 6.256 7.577 4.101 0.2365 0.3789 1.2891 21197TIP3 H220166 6.263 7.684 3.994 -0.4061 -1.0197 -0.2080 21198TIP3 OH220167 2.147 7.612 3.325 -0.2370 0.1242 0.0223 21198TIP3 H120168 2.222 7.556 3.307 -0.5914 -0.2860 -0.2050 21198TIP3 H220169 2.131 7.602 3.419 0.0445 0.2838 0.0888 21199TIP3 OH220170 7.432 5.798 11.823 0.0811 -0.6352 -0.0252 21199TIP3 H120171 7.455 5.770 11.912 0.2366 1.1286 0.5219 21199TIP3 H220172 7.342 5.829 11.829 0.2716 -0.0071 -0.3689 21200TIP3 OH220173 8.816 4.417 10.139 0.4052 0.1327 -0.1162 21200TIP3 H120174 8.823 4.503 10.181 -3.2686 -0.3882 2.0020 21200TIP3 H220175 8.765 4.433 10.060 0.1858 -0.0463 -0.0095 21201TIP3 OH220176 9.934 11.167 3.425 -0.2796 0.3727 0.0941 21201TIP3 H120177 9.865 11.217 3.381 -2.0713 -0.9661 1.2396 21201TIP3 H220178 9.943 11.088 3.371 -0.4012 0.0760 0.5027 21202TIP3 OH220179 7.163 5.966 0.052 0.4787 -0.1432 -0.0134 21202TIP3 H120180 7.155 6.058 0.080 2.3486 -0.5776 2.2332 21202TIP3 H220181 7.073 5.937 0.041 -0.2413 1.4325 1.2004 21203TIP3 OH220182 10.126 7.291 8.791 -0.4134 -0.3039 -0.5580 21203TIP3 H120183 10.158 7.250 8.871 -1.3970 1.4234 0.8006 21203TIP3 H220184 10.066 7.226 8.753 -0.8218 -0.7249 0.7333 21204TIP3 OH220185 3.429 10.525 10.777 0.2931 -0.4341 -0.3288 21204TIP3 H120186 3.386 10.576 10.709 2.2683 2.0403 0.1399 21204TIP3 H220187 3.362 10.513 10.844 -0.4581 0.9092 -0.8074 21205TIP3 OH220188 2.350 9.625 2.348 -0.0698 0.0112 0.5873 21205TIP3 H120189 2.293 9.550 2.358 0.7613 -0.8418 -0.7354 21205TIP3 H220190 2.439 9.589 2.359 0.2799 1.1394 1.7339 21206TIP3 OH220191 9.433 11.551 12.846 -0.7264 0.1452 0.2993 21206TIP3 H120192 9.438 11.591 12.760 0.3813 -3.4960 -1.5281 21206TIP3 H220193 9.522 11.525 12.867 -1.1727 -0.2105 1.9704 21207TIP3 OH220194 11.081 4.518 11.575 0.0752 0.2548 -0.0664 21207TIP3 H120195 11.033 4.457 11.631 -0.0992 1.0465 0.6713 21207TIP3 H220196 11.159 4.540 11.625 0.1107 0.6727 -0.3052 21208TIP3 OH220197 0.180 10.064 3.976 -0.0231 0.0546 -0.5917 21208TIP3 H120198 0.223 10.091 4.057 -0.8322 2.4758 -0.8796 21208TIP3 H220199 0.117 9.998 4.004 1.2488 -0.7922 0.3891 21209TIP3 OH220200 1.268 8.589 8.504 0.7773 -0.0832 -0.2166 21209TIP3 H120201 1.352 8.626 8.477 0.2460 1.3039 -0.0227 21209TIP3 H220202 1.220 8.662 8.543 -0.5672 -0.8244 -0.4121 21210TIP3 OH220203 7.462 11.569 9.987 -0.3789 0.1486 -0.2064 21210TIP3 H120204 7.496 11.504 9.926 -2.5133 -0.6995 -0.5578 21210TIP3 H220205 7.449 11.522 10.069 1.9244 1.1524 0.8342 21211TIP3 OH220206 11.779 3.511 12.010 0.2694 -0.0339 0.0751 21211TIP3 H120207 11.700 3.542 11.967 -0.0293 0.3324 0.8633 21211TIP3 H220208 11.819 3.451 11.947 -1.6260 -1.7384 0.4166 21212TIP3 OH220209 8.707 8.124 0.116 0.4952 -0.1718 -0.7678 21212TIP3 H120210 8.657 8.044 0.101 1.6797 -1.1895 0.3727 21212TIP3 H220211 8.710 8.132 0.212 1.0355 0.8151 -0.8598 21213TIP3 OH220212 2.304 6.767 10.462 -0.9682 -0.7302 0.1558 21213TIP3 H120213 2.329 6.693 10.407 0.2839 -0.0223 -0.2775 21213TIP3 H220214 2.266 6.727 10.541 1.5132 -1.9447 0.8402 21214TIP3 OH220215 4.953 4.572 4.456 0.3396 0.1909 -0.0754 21214TIP3 H120216 4.926 4.527 4.536 1.2920 -0.9940 -0.3809 21214TIP3 H220217 4.960 4.502 4.391 -2.4078 1.3681 -1.8007 21215TIP3 OH220218 1.151 6.456 3.810 0.7166 0.3796 0.1542 21215TIP3 H120219 1.071 6.404 3.818 0.6798 0.4002 -0.0634 21215TIP3 H220220 1.125 6.544 3.840 0.2343 0.7873 -1.3656 21216TIP3 OH220221 2.405 9.731 3.754 0.3769 -0.4577 0.5242 21216TIP3 H120222 2.476 9.709 3.815 1.2908 0.6945 -0.1018 21216TIP3 H220223 2.437 9.805 3.704 -0.6390 -0.9246 -0.8958 21217TIP3 OH220224 3.105 9.160 0.555 -0.1750 0.0378 -0.0826 21217TIP3 H120225 3.096 9.222 0.627 0.1207 -0.0613 0.0435 21217TIP3 H220226 3.021 9.115 0.550 -0.7629 1.1721 -0.8614 21218TIP3 OH220227 0.659 2.370 2.134 -0.0054 0.1663 0.3127 21218TIP3 H120228 0.604 2.358 2.056 -1.3672 1.0973 1.0885 21218TIP3 H220229 0.640 2.293 2.188 -0.8198 0.6385 0.7188 21219TIP3 OH220230 2.113 1.951 0.950 0.6000 -0.3380 0.0518 21219TIP3 H120231 2.022 1.922 0.945 -0.4324 2.7238 -1.6413 21219TIP3 H220232 2.111 2.041 0.918 4.3133 -0.2808 -0.4570 21220TIP3 OH220233 3.626 3.367 2.142 0.4257 0.8811 -0.4595 21220TIP3 H120234 3.626 3.446 2.195 1.0737 1.1489 -0.8499 21220TIP3 H220235 3.547 3.320 2.168 0.7111 1.0306 0.7008 21221TIP3 OH220236 8.026 5.364 1.697 0.0873 -0.0510 -0.4199 21221TIP3 H120237 7.944 5.367 1.647 1.3772 0.4792 -2.6574 21221TIP3 H220238 8.030 5.274 1.730 -1.2219 -0.1803 -0.5313 21222TIP3 OH220239 7.995 2.298 9.351 -0.1024 -0.1505 0.2997 21222TIP3 H120240 8.011 2.241 9.427 1.5203 -0.2348 -0.0783 21222TIP3 H220241 8.050 2.374 9.367 1.6062 -0.9247 -1.5976 21223TIP3 OH220242 4.969 7.602 9.416 -0.2404 0.1727 -0.0730 21223TIP3 H120243 4.951 7.606 9.322 1.0676 1.2363 -0.2944 21223TIP3 H220244 4.883 7.609 9.457 -0.7332 0.7316 -1.1680 21224TIP3 OH220245 9.992 9.591 0.162 -0.2253 -0.4246 -0.0482 21224TIP3 H120246 9.932 9.524 0.128 -1.6859 0.9746 -0.3783 21224TIP3 H220247 9.935 9.653 0.208 0.8750 1.2832 -0.8579 21225TIP3 OH220248 1.542 6.894 9.885 0.4840 -0.5924 0.1418 21225TIP3 H120249 1.629 6.857 9.872 1.3635 -0.6859 4.6445 21225TIP3 H220250 1.485 6.818 9.895 0.3757 -0.5711 -0.3124 21226TIP3 OH220251 6.942 10.568 10.566 -0.1246 0.0039 0.2008 21226TIP3 H120252 6.864 10.609 10.528 -1.2011 -2.3027 -0.2342 21226TIP3 H220253 7.010 10.580 10.499 -0.1023 1.8662 0.5022 21227TIP3 OH220254 6.885 6.315 10.634 0.1613 0.0758 0.0278 21227TIP3 H120255 6.875 6.220 10.647 0.7883 -0.1589 -1.0576 21227TIP3 H220256 6.921 6.346 10.716 -2.7490 -0.1201 1.5096 21228TIP3 OH220257 7.403 8.128 2.790 0.4678 0.0500 -0.3695 21228TIP3 H120258 7.362 8.050 2.754 1.5441 -1.1036 0.8262 21228TIP3 H220259 7.407 8.113 2.884 1.8728 0.9625 -0.2514 21229TIP3 OH220260 9.067 6.590 2.731 0.2925 0.0397 -0.2016 21229TIP3 H120261 9.108 6.670 2.698 -0.2032 1.1208 1.6749 21229TIP3 H220262 9.051 6.537 2.652 0.4333 1.8680 -1.5201 21230TIP3 OH220263 2.011 7.760 4.989 0.6795 0.0528 -0.1365 21230TIP3 H120264 2.027 7.795 4.901 1.7079 0.7497 0.3018 21230TIP3 H220265 1.961 7.680 4.975 1.3638 -0.1771 -1.3977 21231TIP3 OH220266 2.150 4.951 8.421 -0.2479 -0.4219 -0.2502 21231TIP3 H120267 2.200 4.877 8.454 -1.1999 -0.4823 1.1685 21231TIP3 H220268 2.214 5.005 8.375 0.6273 -1.6740 -0.5355 21232TIP3 OH220269 3.032 10.177 9.325 -0.4342 -0.1261 0.6310 21232TIP3 H120270 3.123 10.164 9.349 0.0874 -0.3532 -1.3249 21232TIP3 H220271 3.014 10.269 9.348 0.3140 -0.0477 0.9281 21233TIP3 OH220272 1.672 11.470 2.301 0.4681 -0.4803 -0.8187 21233TIP3 H120273 1.580 11.492 2.311 1.0654 1.3085 1.9949 21233TIP3 H220274 1.684 11.392 2.354 0.3164 -1.7680 -2.5891 21234TIP3 OH220275 0.182 6.793 2.996 0.2462 0.3036 -0.2068 21234TIP3 H120276 0.087 6.795 2.986 0.3785 0.3892 -1.6721 21234TIP3 H220277 0.203 6.877 3.036 -0.4488 -0.5225 2.0368 21235TIP3 OH220278 3.044 1.625 2.098 0.8104 0.0601 0.9757 21235TIP3 H120279 3.089 1.700 2.136 -0.3417 1.2553 0.0637 21235TIP3 H220280 2.990 1.591 2.170 0.6777 0.6374 1.1544 21236TIP3 OH220281 3.513 11.525 1.276 -0.4295 -0.2165 0.0238 21236TIP3 H120282 3.455 11.593 1.241 -1.0159 -0.3339 0.7296 21236TIP3 H220283 3.590 11.573 1.306 -0.2197 -0.0387 -0.7951 21237TIP3 OH220284 9.520 0.253 1.733 -0.7696 -0.6121 0.4080 21237TIP3 H120285 9.478 0.306 1.800 1.4228 2.8588 -0.7196 21237TIP3 H220286 9.562 0.316 1.675 -1.5633 -3.4179 -3.6734 21238TIP3 OH220287 5.191 5.317 4.392 -0.0367 -0.2380 0.4108 21238TIP3 H120288 5.132 5.320 4.317 -0.3313 -0.3442 0.6362 21238TIP3 H220289 5.160 5.387 4.449 0.1738 -0.1713 0.4434 21239TIP3 OH220290 1.521 8.875 11.970 -0.6666 -0.4300 0.2838 21239TIP3 H120291 1.614 8.854 11.977 -0.7215 -1.1310 -1.0054 21239TIP3 H220292 1.515 8.964 12.006 0.3626 -0.6727 1.1131 21240TIP3 OH220293 3.690 8.497 2.306 0.1442 -0.1682 -0.3484 21240TIP3 H120294 3.651 8.420 2.265 0.6642 -0.0382 -1.1140 21240TIP3 H220295 3.720 8.551 2.232 -0.1990 0.7641 0.1759 21241TIP3 OH220296 7.276 11.284 12.815 -0.4740 -0.4029 0.1349 21241TIP3 H120297 7.245 11.221 12.749 2.6540 -3.6784 1.4527 21241TIP3 H220298 7.280 11.234 12.896 1.9575 1.5309 1.3621 21242TIP3 OH220299 4.695 11.292 12.311 -0.2198 0.6757 -0.3835 21242TIP3 H120300 4.605 11.300 12.280 -0.6088 -1.1079 0.1962 21242TIP3 H220301 4.735 11.227 12.254 0.5051 0.9353 -0.1869 21243TIP3 OH220302 11.575 1.844 3.026 -0.1204 0.3979 -0.0848 21243TIP3 H120303 11.667 1.856 3.003 -0.1167 -0.9104 -0.9046 21243TIP3 H220304 11.536 1.804 2.948 -1.7653 2.3672 -0.3552 21244TIP3 OH220305 7.397 1.187 12.780 0.0261 0.4593 0.2937 21244TIP3 H120306 7.332 1.237 12.829 -0.0038 -0.3204 1.0853 21244TIP3 H220307 7.475 1.188 12.837 -0.2030 -0.9800 0.6799 21245TIP3 OH220308 2.452 10.935 0.479 -0.1327 0.3576 -0.4762 21245TIP3 H120309 2.368 10.969 0.510 -0.7703 0.1782 -1.9532 21245TIP3 H220310 2.512 11.008 0.490 -0.2780 0.2587 1.2921 21246TIP3 OH220311 7.570 2.329 13.135 -0.2138 0.0352 -0.0299 21246TIP3 H120312 7.656 2.342 13.093 0.3560 -0.4256 0.9550 21246TIP3 H220313 7.539 2.418 13.153 0.5413 0.1900 0.5582 21247TIP3 OH220314 10.117 9.012 2.654 0.6689 0.3705 -0.1517 21247TIP3 H120315 10.050 9.063 2.610 1.7272 0.8701 -1.2442 21247TIP3 H220316 10.079 8.925 2.664 -0.5517 0.9212 0.2971 21248TIP3 OH220317 1.457 7.019 12.628 0.1073 -0.1991 0.3487 21248TIP3 H120318 1.395 7.068 12.574 0.3780 -0.1379 0.0954 21248TIP3 H220319 1.413 6.935 12.644 -1.0531 0.6814 2.0868 21249TIP3 OH220320 2.158 0.574 12.363 0.1945 0.1467 0.4495 21249TIP3 H120321 2.226 0.526 12.315 -1.6339 0.5681 -2.8512 21249TIP3 H220322 2.090 0.509 12.380 -0.7166 0.7105 -0.8356 21250TIP3 OH220323 1.634 6.597 0.035 -0.0002 0.0335 0.5247 21250TIP3 H120324 1.631 6.626 -0.056 1.1433 -1.9845 -0.2186 21250TIP3 H220325 1.542 6.587 0.061 -0.3268 -0.3364 -0.7402 21251TIP3 OH220326 3.534 9.698 11.326 -0.3766 0.4667 0.0963 21251TIP3 H120327 3.453 9.720 11.372 0.4461 1.1539 1.2862 21251TIP3 H220328 3.517 9.719 11.235 -1.4592 0.8082 0.3629 21252TIP3 OH220329 3.533 5.028 9.995 -0.1274 0.1201 -0.1837 21252TIP3 H120330 3.485 4.999 10.072 2.0899 -2.8634 0.2491 21252TIP3 H220331 3.540 4.950 9.940 -0.2848 1.7790 -2.7301 21253TIP3 OH220332 6.080 9.757 8.744 -0.2855 0.1156 0.3958 21253TIP3 H120333 6.009 9.715 8.792 -1.5213 2.1217 0.4480 21253TIP3 H220334 6.037 9.801 8.671 1.2001 -0.4408 -0.8495 21254TIP3 OH220335 6.498 4.720 3.130 0.5412 -0.0444 0.2104 21254TIP3 H120336 6.405 4.699 3.128 0.3651 0.7730 -1.1027 21254TIP3 H220337 6.507 4.797 3.074 2.3095 -1.3276 -1.3899 21255TIP3 OH220338 9.711 8.319 10.616 -0.1221 -0.2727 0.1342 21255TIP3 H120339 9.688 8.244 10.670 -0.0736 -0.5171 -0.1863 21255TIP3 H220340 9.639 8.381 10.630 0.4343 0.1309 1.3563 21256TIP3 OH220341 0.383 6.012 10.260 0.2979 -0.1683 -0.0033 21256TIP3 H120342 0.383 6.025 10.166 -0.6411 -0.6829 -0.0855 21256TIP3 H220343 0.468 5.972 10.279 0.8916 0.8548 -0.4841 21257TIP3 OH220344 1.261 11.077 10.993 0.1727 -0.4272 0.1685 21257TIP3 H120345 1.186 11.134 11.009 1.4761 1.7554 -1.0449 21257TIP3 H220346 1.322 11.096 11.064 1.5723 1.5438 -1.4266 21258TIP3 OH220347 9.591 4.404 3.546 -0.3545 0.3651 -0.5348 21258TIP3 H120348 9.604 4.490 3.507 -0.2065 0.6378 0.1043 21258TIP3 H220349 9.498 4.385 3.530 -0.2407 0.3607 -1.2234 21259TIP3 OH220350 8.321 5.692 9.910 0.6514 -0.0223 -0.0262 21259TIP3 H120351 8.296 5.772 9.958 0.0078 -0.2186 -0.0242 21259TIP3 H220352 8.327 5.625 9.977 0.5265 -0.1272 -0.1215 21260TIP3 OH220353 0.020 1.940 0.923 0.5152 0.0975 0.3014 21260TIP3 H120354 0.054 1.875 0.862 0.0252 0.7062 -0.6527 21260TIP3 H220355 0.097 1.988 0.953 0.6619 0.5961 -0.8093 21261TIP3 OH220356 6.006 3.971 11.578 -0.9335 0.6739 0.3117 21261TIP3 H120357 5.986 3.885 11.615 0.0919 1.1888 2.2140 21261TIP3 H220358 5.921 4.014 11.570 -1.4058 -0.3362 -0.2064 21262TIP3 OH220359 1.584 3.982 0.496 0.3721 -0.3808 -0.3021 21262TIP3 H120360 1.639 4.044 0.448 0.0592 0.0243 -0.1405 21262TIP3 H220361 1.641 3.946 0.564 1.2912 -2.1014 -1.8753 21263TIP3 OH220362 10.266 2.013 1.779 -0.6027 -0.6612 -0.0145 21263TIP3 H120363 10.323 1.937 1.794 -1.0892 -0.6324 2.3582 21263TIP3 H220364 10.262 2.057 1.864 -0.5832 1.8862 -1.2472 21264TIP3 OH220365 7.287 8.387 9.847 -0.3410 0.3558 0.2491 21264TIP3 H120366 7.243 8.429 9.921 -1.1522 1.2124 -0.6723 21264TIP3 H220367 7.327 8.308 9.884 -0.7953 0.7098 1.5691 21265TIP3 OH220368 3.597 5.355 10.863 1.0189 -0.3577 -0.3457 21265TIP3 H120369 3.609 5.260 10.866 -1.6986 -0.7449 1.6874 21265TIP3 H220370 3.511 5.368 10.823 -0.0607 0.9933 2.1730 21266TIP3 OH220371 6.241 6.822 1.343 0.6672 0.2873 -0.2026 21266TIP3 H120372 6.261 6.902 1.392 -0.2786 1.1923 -1.2420 21266TIP3 H220373 6.298 6.756 1.383 0.5017 1.1428 1.5837 21267TIP3 OH220374 11.567 10.275 4.324 -0.5277 -0.1645 0.2079 21267TIP3 H120375 11.632 10.206 4.338 -0.0391 0.5667 1.7510 21267TIP3 H220376 11.511 10.241 4.254 1.1424 -1.0688 -0.7525 21268TIP3 OH220377 5.816 11.512 0.616 -0.2045 -0.3568 -0.3177 21268TIP3 H120378 5.823 11.584 0.680 -0.2123 -0.4728 -0.1868 21268TIP3 H220379 5.729 11.476 0.630 0.6564 -1.9615 1.2947 21269TIP3 OH220380 6.642 1.713 10.168 0.8580 -0.0534 -0.1282 21269TIP3 H120381 6.706 1.765 10.120 -1.1135 0.4153 -2.4485 21269TIP3 H220382 6.616 1.768 10.242 2.1527 0.2754 0.1012 21270TIP3 OH220383 2.814 6.702 11.341 0.4891 0.2544 -0.2663 21270TIP3 H120384 2.848 6.790 11.357 0.6999 -0.0246 0.9015 21270TIP3 H220385 2.890 6.653 11.309 0.0109 0.8761 -2.5165 21271TIP3 OH220386 2.099 11.376 3.467 0.9698 0.3393 0.1329 21271TIP3 H120387 2.077 11.426 3.389 4.2338 0.2383 -1.0036 21271TIP3 H220388 2.143 11.439 3.524 0.8679 -0.1669 0.7760 21272TIP3 OH220389 4.611 1.546 1.401 -0.1950 0.0690 0.0497 21272TIP3 H120390 4.655 1.477 1.449 -1.8378 -0.3064 1.0845 21272TIP3 H220391 4.620 1.624 1.456 1.5256 0.6968 -1.0436 21273TIP3 OH220392 2.182 8.849 1.095 -0.5402 0.3018 -0.0263 21273TIP3 H120393 2.198 8.779 1.159 0.6488 0.8563 0.3180 21273TIP3 H220394 2.087 8.852 1.086 -0.6280 -1.1651 0.1620 21274TIP3 OH220395 0.760 5.840 0.060 0.4080 0.0606 0.0486 21274TIP3 H120396 0.690 5.884 0.108 -0.5440 -0.6492 -0.6407 21274TIP3 H220397 0.715 5.772 0.010 1.4957 0.0922 -1.0183 21275TIP3 OH220398 -0.001 0.912 12.311 -0.5471 -0.4695 -0.3724 21275TIP3 H120399 0.064 0.958 12.258 -0.3703 -1.0490 -0.6759 21275TIP3 H220400 0.025 0.929 12.401 0.6508 -1.5204 -0.4842 21276TIP3 OH220401 3.554 2.811 2.267 0.8043 0.0483 -0.0793 21276TIP3 H120402 3.552 2.907 2.275 1.0911 0.3509 -2.7837 21276TIP3 H220403 3.598 2.782 2.347 3.1433 2.4015 -0.3453 21277TIP3 OH220404 8.547 11.550 13.068 -0.0423 0.4618 -0.2328 21277TIP3 H120405 8.617 11.487 13.053 0.4999 1.3421 -1.5810 21277TIP3 H220406 8.479 11.527 13.005 -0.3179 0.5426 0.0296 21278TIP3 OH220407 6.512 11.709 0.505 0.2993 0.5591 -0.1108 21278TIP3 H120408 6.587 11.768 0.519 1.5219 -0.1629 -3.0041 21278TIP3 H220409 6.448 11.763 0.459 0.9526 -0.0002 -1.7310 21279TIP3 OH220410 1.609 7.886 10.860 0.0633 0.3783 0.0759 21279TIP3 H120411 1.617 7.914 10.951 -0.5417 0.1359 0.2089 21279TIP3 H220412 1.566 7.959 10.816 0.4847 0.5539 -0.0498 21280TIP3 OH220413 4.377 9.158 9.841 0.5418 0.3012 0.4582 21280TIP3 H120414 4.466 9.190 9.858 0.8083 -0.6656 1.0109 21280TIP3 H220415 4.327 9.183 9.919 0.0666 1.6993 -0.2729 21281TIP3 OH220416 0.006 9.484 0.402 -0.2408 -0.0712 0.6431 21281TIP3 H120417 0.092 9.445 0.416 -0.5746 -1.0689 0.0080 21281TIP3 H220418 -0.025 9.507 0.489 1.6161 2.4647 0.7509 21282TIP3 OH220419 5.361 3.630 8.592 0.6181 -0.5474 0.4984 21282TIP3 H120420 5.297 3.559 8.593 1.8146 -1.7191 -0.8700 21282TIP3 H220421 5.364 3.661 8.682 -1.1698 -1.0798 0.7836 21283TIP3 OH220422 4.366 1.165 12.415 -0.2153 -0.3295 -0.6115 21283TIP3 H120423 4.270 1.169 12.414 -0.1995 0.1123 -0.8354 21283TIP3 H220424 4.389 1.110 12.341 -0.2407 1.1760 -1.7829 21284TIP3 OH220425 7.115 10.841 12.992 0.0053 0.0925 0.1905 21284TIP3 H120426 7.067 10.892 13.058 -0.1283 -0.0139 0.1753 21284TIP3 H220427 7.121 10.753 13.030 0.2287 0.1163 0.2129 21285TIP3 OH220428 1.143 6.288 9.037 -0.4960 -0.0506 -0.3255 21285TIP3 H120429 1.154 6.355 8.970 -2.9664 1.1625 0.3602 21285TIP3 H220430 1.174 6.329 9.118 -1.1036 -0.0967 -0.0685 21286TIP3 OH220431 3.088 0.838 1.780 0.3812 0.7031 -0.0595 21286TIP3 H120432 3.140 0.784 1.840 -1.2760 -0.6847 0.1949 21286TIP3 H220433 2.997 0.822 1.805 -0.3102 1.1350 -2.0797 21287TIP3 OH220434 8.119 0.209 12.743 0.1455 0.1985 0.5063 21287TIP3 H120435 8.039 0.212 12.796 1.4052 0.1851 2.5592 21287TIP3 H220436 8.114 0.127 12.695 -0.9164 0.0311 0.8867 21288TIP3 OH220437 2.691 10.712 4.441 0.4526 -0.0135 -0.2671 21288TIP3 H120438 2.683 10.635 4.497 -0.4038 0.2053 -0.0682 21288TIP3 H220439 2.608 10.716 4.394 -0.6632 2.2377 1.6596 21289TIP3 OH220440 5.941 9.267 4.796 -0.1484 0.3566 0.1827 21289TIP3 H120441 5.881 9.269 4.870 -1.6179 1.9891 -0.9785 21289TIP3 H220442 5.973 9.356 4.788 0.8656 -0.0399 -0.4769 21290TIP3 OH220443 0.150 10.289 1.223 0.1226 0.0043 -0.2945 21290TIP3 H120444 0.198 10.356 1.273 0.6424 -0.7326 0.2085 21290TIP3 H220445 0.214 10.220 1.208 -0.3055 -0.2109 -1.1560 21291TIP3 OH220446 0.739 1.284 2.064 0.2926 -0.5446 0.8604 21291TIP3 H120447 0.653 1.254 2.036 0.2170 0.4885 -0.1215 21291TIP3 H220448 0.721 1.354 2.126 0.4632 -2.2673 2.9403 21292TIP3 OH220449 6.414 3.920 2.464 0.5058 0.0353 -0.4987 21292TIP3 H120450 6.332 3.927 2.513 0.7040 -1.2202 0.0548 21292TIP3 H220451 6.454 4.006 2.471 -0.3473 0.4041 -0.0172 21293TIP3 OH220452 5.400 4.134 10.585 0.0321 0.0620 0.2908 21293TIP3 H120453 5.480 4.111 10.633 -0.3656 -0.6550 0.6215 21293TIP3 H220454 5.329 4.115 10.646 -0.3755 1.1373 0.1658 21294TIP3 OH220455 2.206 1.117 3.932 0.3773 -0.0142 -0.3476 21294TIP3 H120456 2.182 1.209 3.933 0.8234 0.1131 -0.7108 21294TIP3 H220457 2.134 1.072 3.976 -0.8262 0.2786 -1.9220 21295TIP3 OH220458 8.662 4.499 1.531 0.1584 0.3526 -0.1694 21295TIP3 H120459 8.746 4.505 1.577 -0.0141 1.5310 0.0200 21295TIP3 H220460 8.602 4.548 1.586 -0.1302 1.5378 -1.4881 21296TIP3 OH220461 7.898 7.116 8.311 0.5334 0.4215 0.3047 21296TIP3 H120462 7.956 7.107 8.235 -1.1746 -0.4022 -0.9787 21296TIP3 H220463 7.869 7.027 8.329 -1.6918 0.9666 -0.2710 21297TIP3 OH220464 2.922 9.261 10.809 0.8506 0.4101 0.0797 21297TIP3 H120465 2.962 9.275 10.894 -0.9090 -0.1742 1.0557 21297TIP3 H220466 2.971 9.188 10.771 0.8658 -0.1427 1.1351 21298TIP3 OH220467 8.751 7.892 0.375 -0.1510 -0.2040 0.0194 21298TIP3 H120468 8.755 7.800 0.351 1.6561 -0.0096 -0.6083 21298TIP3 H220469 8.658 7.911 0.386 -0.5169 -2.1952 0.6001 21299TIP3 OH220470 10.120 3.724 3.671 -0.1764 0.1867 -0.0246 21299TIP3 H120471 10.047 3.683 3.624 -0.1589 0.5750 -0.3876 21299TIP3 H220472 10.198 3.687 3.631 -0.1507 -0.9926 1.0163 21300TIP3 OH220473 3.002 1.796 10.645 0.2767 0.1134 0.1424 21300TIP3 H120474 2.978 1.884 10.617 -0.3686 -0.3906 -0.9640 21300TIP3 H220475 2.976 1.740 10.572 1.9174 -0.8485 0.2450 21301TIP3 OH220476 10.833 4.441 2.972 -0.1417 -0.3256 0.4218 21301TIP3 H120477 10.906 4.483 2.927 -1.2183 -0.4606 -1.5728 21301TIP3 H220478 10.865 4.354 2.994 -0.0522 -0.8179 -1.5255 21302TIP3 OH220479 5.810 10.655 8.970 -0.6206 0.0606 0.1324 21302TIP3 H120480 5.810 10.689 8.880 -0.1487 -1.5866 -0.5194 21302TIP3 H220481 5.899 10.623 8.984 -0.1724 1.8535 1.8489 21303TIP3 OH220482 0.776 0.231 1.100 0.0719 -0.1670 -0.3242 21303TIP3 H120483 0.797 0.307 1.046 -1.5518 1.0375 0.6450 21303TIP3 H220484 0.831 0.240 1.178 0.4394 -0.4162 -0.5530 21304TIP3 OH220485 7.515 3.929 0.372 0.2081 -0.1048 -0.5739 21304TIP3 H120486 7.584 3.967 0.319 -1.0984 0.8719 -1.6371 21304TIP3 H220487 7.502 3.993 0.443 -0.3157 0.2351 -0.9729 21305TIP3 OH220488 9.133 1.328 1.854 -0.1360 -0.1413 -1.0131 21305TIP3 H120489 9.166 1.382 1.926 0.2723 0.3269 -1.5436 21305TIP3 H220490 9.127 1.240 1.891 0.8114 -0.0519 -0.6290 21306TIP3 OH220491 7.558 7.526 9.529 0.2371 0.0744 0.0751 21306TIP3 H120492 7.644 7.568 9.526 1.1442 -1.6694 0.4010 21306TIP3 H220493 7.572 7.441 9.488 -1.1284 -0.5977 0.9443 21307TIP3 OH220494 7.409 5.222 8.991 -0.1471 0.9050 -0.1136 21307TIP3 H120495 7.464 5.178 9.057 1.2292 -0.9574 -2.3598 21307TIP3 H220496 7.470 5.276 8.941 -0.6686 0.2896 -1.4603 21308TIP3 OH220497 9.606 4.854 10.542 0.1820 -0.0792 -0.7885 21308TIP3 H120498 9.569 4.774 10.503 0.1616 -0.4316 -0.0597 21308TIP3 H220499 9.641 4.826 10.626 1.5649 0.3842 -1.1936 21309TIP3 OH220500 11.193 0.917 1.102 -0.8703 0.6058 0.1054 21309TIP3 H120501 11.223 0.863 1.174 -1.1355 -0.2244 -0.3885 21309TIP3 H220502 11.120 0.868 1.064 -0.6850 0.9878 -0.7686 21310TIP3 OH220503 2.971 4.697 2.406 0.0734 0.4552 -0.4309 21310TIP3 H120504 2.902 4.641 2.369 -0.0633 0.8786 -0.8167 21310TIP3 H220505 2.933 4.785 2.406 0.5763 0.6719 -0.5475 21311TIP3 OH220506 11.709 0.290 9.468 0.3735 -0.1006 -0.4911 21311TIP3 H120507 11.624 0.256 9.496 0.7546 -2.0255 -1.4753 21311TIP3 H220508 11.689 0.353 9.398 -0.2402 -0.7628 -0.9219 21312TIP3 OH220509 5.902 5.828 5.037 -0.2734 0.4221 -0.2685 21312TIP3 H120510 5.921 5.777 5.116 -1.2285 -1.6723 -1.2892 21312TIP3 H220511 5.807 5.835 5.034 -0.4717 -1.6891 -2.3784 21313TIP3 OH220512 6.373 9.347 0.676 0.1277 -0.6809 0.2979 21313TIP3 H120513 6.296 9.345 0.733 0.1241 2.2004 0.5415 21313TIP3 H220514 6.340 9.317 0.591 -0.9382 -0.7811 0.7287 21314TIP3 OH220515 7.578 8.354 3.108 -0.2885 0.2319 0.5495 21314TIP3 H120516 7.659 8.310 3.132 0.1131 -0.0361 -1.1229 21314TIP3 H220517 7.598 8.395 3.023 -2.0349 -0.2624 -0.1484 21315TIP3 OH220518 11.609 1.670 12.747 0.4081 0.0426 0.2930 21315TIP3 H120519 11.651 1.738 12.800 0.7137 0.9771 -1.1061 21315TIP3 H220520 11.527 1.710 12.717 0.5042 -0.2711 -0.3994 21316TIP3 OH220521 8.022 5.182 2.112 0.3428 -0.0264 -0.3492 21316TIP3 H120522 8.088 5.225 2.058 -1.7634 2.1694 -1.3973 21316TIP3 H220523 8.013 5.094 2.075 1.6207 0.1468 -1.1078 21317TIP3 OH220524 10.527 4.367 0.695 0.2893 -0.3483 0.3600 21317TIP3 H120525 10.537 4.450 0.742 -0.3456 0.9755 -1.6925 21317TIP3 H220526 10.523 4.301 0.764 -0.1002 1.4145 2.1368 21318TIP3 OH220527 7.878 10.555 8.291 -0.5561 0.2715 0.0280 21318TIP3 H120528 7.837 10.480 8.335 0.3659 -0.0723 0.3165 21318TIP3 H220529 7.971 10.534 8.290 -0.4888 0.4945 -1.6875 21319TIP3 OH220530 0.815 4.515 12.753 -0.6723 -0.4403 -0.0020 21319TIP3 H120531 0.824 4.459 12.675 -1.4594 -0.2785 -0.2101 21319TIP3 H220532 0.872 4.590 12.735 0.0060 -0.9241 0.0635 21320TIP3 OH220533 6.185 6.207 0.778 0.1173 0.1663 -0.3488 21320TIP3 H120534 6.163 6.299 0.792 2.1244 0.4092 1.9225 21320TIP3 H220535 6.256 6.209 0.714 3.1711 0.7676 2.7290 21321TIP3 OH220536 0.605 3.424 8.588 0.2189 -0.0427 0.3514 21321TIP3 H120537 0.673 3.357 8.592 -0.2484 -0.4988 0.6360 21321TIP3 H220538 0.580 3.427 8.496 -0.1367 -0.6339 0.4286 21322TIP3 OH220539 6.305 10.305 1.402 0.2532 0.1681 0.2012 21322TIP3 H120540 6.261 10.255 1.333 2.9046 -0.9676 -0.7986 21322TIP3 H220541 6.236 10.360 1.438 -2.5222 -2.9606 0.2460 21323TIP3 OH220542 3.921 2.420 3.871 0.7091 -0.3152 0.0492 21323TIP3 H120543 3.949 2.379 3.953 0.3238 0.5689 0.6390 21323TIP3 H220544 3.961 2.367 3.802 1.9280 -0.4268 0.8235 21324TIP3 OH220545 6.142 1.934 3.951 -0.2912 0.0591 -0.1340 21324TIP3 H120546 6.073 1.960 3.890 -1.5629 0.0475 1.2369 21324TIP3 H220547 6.193 2.013 3.965 -1.9056 0.9508 1.1610 21325TIP3 OH220548 9.840 7.175 8.923 0.2728 -0.1064 -0.5968 21325TIP3 H120549 9.828 7.265 8.954 0.0576 0.1210 -1.3182 21325TIP3 H220550 9.794 7.173 8.839 -0.3409 -1.0901 -0.2512 21326TIP3 OH220551 3.316 2.407 10.184 -0.6280 0.1098 -0.2129 21326TIP3 H120552 3.374 2.343 10.142 -1.7061 -0.3993 -0.9776 21326TIP3 H220553 3.235 2.359 10.200 -1.2736 1.1373 -0.2940 21327TIP3 OH220554 7.934 1.181 2.461 0.1560 -0.0551 -0.1125 21327TIP3 H120555 7.917 1.098 2.504 0.5831 -2.1514 -3.5963 21327TIP3 H220556 7.854 1.232 2.473 0.2143 -0.5204 2.8293 21328TIP3 OH220557 2.532 3.865 3.481 -0.2704 -0.3839 0.3179 21328TIP3 H120558 2.439 3.883 3.496 -0.5193 -0.6182 -0.8279 21328TIP3 H220559 2.574 3.951 3.489 -0.8157 -0.0026 -0.6350 21329TIP3 OH220560 8.965 11.318 3.343 -0.2189 -0.2172 -0.7622 21329TIP3 H120561 8.879 11.342 3.309 -0.7566 -2.8280 -1.5198 21329TIP3 H220562 8.976 11.226 3.317 1.9383 -0.5646 1.0532 21330TIP3 OH220563 5.357 11.191 11.537 0.6956 0.5349 -0.3001 21330TIP3 H120564 5.359 11.279 11.575 -0.5885 0.3994 0.0929 21330TIP3 H220565 5.366 11.206 11.443 -0.0483 1.1339 -0.2843 21331TIP3 OH220566 2.143 10.579 0.288 0.1363 -0.3563 -0.1690 21331TIP3 H120567 2.194 10.656 0.316 0.5650 -0.7282 0.0903 21331TIP3 H220568 2.073 10.615 0.234 0.5877 0.1802 -0.4034 21332TIP3 OH220569 3.979 10.099 1.775 0.0313 -0.3381 0.6516 21332TIP3 H120570 3.922 10.083 1.700 -0.1026 -0.0117 0.6796 21332TIP3 H220571 4.060 10.133 1.738 -1.5980 4.4702 0.7734 21333TIP3 OH220572 8.356 10.453 1.001 0.4962 -0.0542 0.8648 21333TIP3 H120573 8.424 10.513 0.970 0.0379 0.3457 0.6234 21333TIP3 H220574 8.355 10.464 1.096 0.0058 0.7632 0.7685 21334TIP3 OH220575 5.462 1.677 10.163 -0.0050 -0.3702 -0.2218 21334TIP3 H120576 5.411 1.732 10.103 1.9010 1.3944 -0.3273 21334TIP3 H220577 5.520 1.627 10.106 0.5283 -0.0528 0.0357 21335TIP3 OH220578 11.464 9.363 1.205 0.4880 0.2158 0.3736 21335TIP3 H120579 11.481 9.292 1.144 -1.6438 -0.0864 0.0378 21335TIP3 H220580 11.428 9.321 1.283 -0.4119 0.8706 0.3305 21336TIP3 OH220581 10.761 7.807 0.564 -0.1437 0.4476 0.0029 21336TIP3 H120582 10.777 7.898 0.587 1.0514 0.7863 -1.9387 21336TIP3 H220583 10.761 7.806 0.468 -1.6008 -1.3635 -0.0529 21337TIP3 OH220584 10.806 5.657 1.568 -0.0342 -0.0739 -0.0025 21337TIP3 H120585 10.799 5.563 1.547 1.8806 -0.2346 -0.1451 21337TIP3 H220586 10.881 5.687 1.516 -0.1350 1.3722 0.6433 21338TIP3 OH220587 6.166 8.059 4.379 0.3460 -0.0196 -0.3035 21338TIP3 H120588 6.160 8.125 4.310 -2.6819 1.1344 0.8812 21338TIP3 H220589 6.193 8.109 4.457 -1.4272 -0.1905 0.4771 21339TIP3 OH220590 8.035 2.136 12.488 0.7478 0.2003 0.0725 21339TIP3 H120591 8.113 2.173 12.446 0.8915 1.5666 1.4276 21339TIP3 H220592 8.029 2.048 12.453 2.8465 0.0937 -0.1825 21340TIP3 OH220593 11.773 3.676 11.730 -0.0217 -0.0436 -0.0132 21340TIP3 H120594 11.810 3.745 11.784 0.6461 -0.1797 -0.2955 21340TIP3 H220595 11.685 3.708 11.708 0.0525 0.4321 0.3679 21341TIP3 OH220596 2.931 9.672 0.463 -0.1272 -0.2500 0.4245 21341TIP3 H120597 2.919 9.646 0.554 -1.8072 -0.2743 0.2326 21341TIP3 H220598 2.959 9.764 0.467 1.6405 -0.7761 0.9783 21342TIP3 OH220599 3.224 8.597 12.433 -0.7347 -0.2132 0.5169 21342TIP3 H120600 3.291 8.600 12.365 0.6886 -1.2703 1.8027 21342TIP3 H220601 3.189 8.686 12.438 0.1213 0.1938 -0.6193 21343TIP3 OH220602 8.566 3.861 8.806 0.3465 -0.1054 -0.0530 21343TIP3 H120603 8.526 3.921 8.743 0.7358 0.9615 0.6838 21343TIP3 H220604 8.613 3.798 8.752 0.0992 0.3764 -0.8531 21344TIP3 OH220605 1.031 0.689 4.405 0.2474 0.2370 0.3666 21344TIP3 H120606 1.106 0.673 4.462 0.4250 2.7957 0.9625 21344TIP3 H220607 1.066 0.743 4.334 -0.5453 -0.6303 -0.7221 21345TIP3 OH220608 2.075 5.943 9.744 0.1337 -0.3039 0.4680 21345TIP3 H120609 2.075 6.013 9.809 1.2146 0.1594 0.0048 21345TIP3 H220610 2.084 5.988 9.660 -0.9884 -0.9053 0.0087 21346TIP3 OH220611 4.017 5.609 2.550 -0.1103 -0.3144 -0.0333 21346TIP3 H120612 4.030 5.689 2.498 -0.9606 -0.4414 -0.4514 21346TIP3 H220613 4.098 5.559 2.538 0.1227 0.1405 -0.3802 21347TIP3 OH220614 0.353 10.084 8.682 0.5153 0.6165 -0.3230 21347TIP3 H120615 0.261 10.105 8.697 -0.1332 -1.4760 -0.9686 21347TIP3 H220616 0.351 9.997 8.642 2.8500 -0.1154 0.9725 21348TIP3 OH220617 1.783 8.064 11.294 -0.1072 -0.3207 0.1010 21348TIP3 H120618 1.861 8.012 11.277 0.2188 0.0214 0.5227 21348TIP3 H220619 1.816 8.153 11.305 -0.7266 0.1038 -1.2907 21349TIP3 OH220620 10.451 2.528 11.403 -0.2491 1.0506 0.2193 21349TIP3 H120621 10.384 2.545 11.469 -0.6840 -3.5101 1.2219 21349TIP3 H220622 10.533 2.531 11.451 -0.4954 -1.3847 0.8798 21350TIP3 OH220623 10.771 7.856 8.694 -0.4112 -0.9423 -0.0990 21350TIP3 H120624 10.851 7.857 8.641 -0.8249 0.2851 -0.7423 21350TIP3 H220625 10.773 7.939 8.742 0.0334 -2.0763 1.9994 21351TIP3 OH220626 10.497 9.860 1.614 0.0281 0.3826 0.1079 21351TIP3 H120627 10.537 9.782 1.653 -0.4628 0.7959 1.5294 21351TIP3 H220628 10.571 9.917 1.593 0.4171 -0.6029 -1.3230 21352TIP3 OH220629 3.057 9.673 10.941 -0.3720 -0.5364 0.0508 21352TIP3 H120630 3.120 9.732 10.899 1.2813 -0.2260 2.6950 21352TIP3 H220631 3.071 9.588 10.898 -1.0099 0.3838 -2.0972 21353TIP3 OH220632 4.576 9.352 11.890 -0.0640 0.1038 -0.2078 21353TIP3 H120633 4.552 9.415 11.823 -0.1080 -0.0889 -0.3762 21353TIP3 H220634 4.508 9.361 11.957 -2.4832 -2.5324 -2.0251 21354TIP3 OH220635 6.241 1.884 9.015 -0.3194 -0.2345 0.0561 21354TIP3 H120636 6.309 1.817 9.010 -1.5905 -1.5876 0.1517 21354TIP3 H220637 6.174 1.854 8.954 -0.6833 1.2678 -0.3229 21355TIP3 OH220638 10.243 3.369 2.425 0.5802 -0.4767 -0.0556 21355TIP3 H120639 10.320 3.352 2.371 -0.4517 -1.1849 -1.3676 21355TIP3 H220640 10.246 3.301 2.493 1.8832 0.4167 0.8342 21356TIP3 OH220641 4.316 5.500 9.057 -0.1161 0.0350 0.2592 21356TIP3 H120642 4.387 5.553 9.093 -0.5454 0.3343 0.6819 21356TIP3 H220643 4.236 5.546 9.085 -0.4686 -0.2304 -0.3122 21357TIP3 OH220644 11.435 2.246 13.034 0.4784 -0.2261 -0.0061 21357TIP3 H120645 11.384 2.246 12.953 -0.2299 -0.8864 0.4270 21357TIP3 H220646 11.372 2.219 13.102 0.9724 0.6527 0.8168 21358TIP3 OH220647 2.420 8.452 11.815 0.1993 0.0513 -0.0764 21358TIP3 H120648 2.381 8.424 11.732 0.4091 1.9654 -0.8751 21358TIP3 H220649 2.488 8.515 11.789 2.7836 -1.9591 1.3485 21359TIP3 OH220650 8.423 2.788 3.687 0.7234 0.2911 0.0369 21359TIP3 H120651 8.431 2.806 3.593 2.8333 1.9622 0.4659 21359TIP3 H220652 8.511 2.764 3.714 0.8829 2.8033 2.1088 21360TIP3 OH220653 9.810 4.445 10.560 0.6462 -0.3705 -0.1221 21360TIP3 H120654 9.766 4.366 10.530 1.2515 0.0275 -2.1605 21360TIP3 H220655 9.845 4.485 10.481 0.6529 1.7691 0.9075 21361TIP3 OH220656 9.022 6.597 1.254 0.1976 -0.1130 -0.0023 21361TIP3 H120657 8.941 6.549 1.274 0.4097 -1.1939 -1.6081 21361TIP3 H220658 9.005 6.639 1.170 0.3720 1.9158 0.9205 21362TIP3 OH220659 3.313 1.571 9.824 0.0876 0.1122 0.8239 21362TIP3 H120660 3.273 1.621 9.753 -1.6671 -1.5488 0.5445 21362TIP3 H220661 3.370 1.508 9.779 1.5311 1.1628 1.1189 21363TIP3 OH220662 6.387 2.350 8.946 0.5079 -0.3689 0.0226 21363TIP3 H120663 6.365 2.426 8.892 3.6215 1.1231 0.6162 21363TIP3 H220664 6.470 2.319 8.911 2.1194 -0.0004 3.1517 21364TIP3 OH220665 11.548 1.259 12.595 -0.5774 -0.1898 -0.4688 21364TIP3 H120666 11.479 1.253 12.529 -1.1887 -0.1078 0.1482 21364TIP3 H220667 11.507 1.303 12.669 0.4140 0.7153 -0.4399 21365TIP3 OH220668 5.754 5.601 1.283 0.1109 0.0466 0.2277 21365TIP3 H120669 5.822 5.537 1.260 2.2153 2.0797 0.3603 21365TIP3 H220670 5.749 5.597 1.379 0.3854 0.2047 0.2499 21366TIP3 OH220671 6.884 5.613 10.512 0.0759 -0.2905 0.3372 21366TIP3 H120672 6.853 5.669 10.441 -1.7449 -0.6779 0.7758 21366TIP3 H220673 6.922 5.537 10.469 -0.2785 -0.1470 -0.2378 21367TIP3 OH220674 1.317 10.485 13.156 0.0439 -0.4366 0.0897 21367TIP3 H120675 1.249 10.535 13.110 -0.7308 -0.3148 1.3427 21367TIP3 H220676 1.285 10.477 13.245 2.8549 1.9673 1.5026 21368TIP3 OH220677 6.786 4.106 11.692 0.1498 0.3956 0.0530 21368TIP3 H120678 6.797 4.149 11.776 -2.7485 -0.2320 0.8614 21368TIP3 H220679 6.760 4.176 11.632 0.7027 0.5972 0.0457 21369TIP3 OH220680 8.007 0.676 4.206 1.0961 -0.0134 -0.0939 21369TIP3 H120681 8.008 0.769 4.181 1.2845 0.0956 0.3070 21369TIP3 H220682 7.946 0.672 4.279 1.3478 -0.1455 0.1103 21370TIP3 OH220683 8.428 2.699 9.468 0.2352 -0.1041 0.0506 21370TIP3 H120684 8.472 2.774 9.509 0.1586 0.0880 -0.2116 21370TIP3 H220685 8.479 2.623 9.495 0.6945 0.1092 -0.2054 21371TIP3 OH220686 1.383 1.417 3.469 0.4272 -0.2033 0.0283 21371TIP3 H120687 1.397 1.383 3.558 0.9744 -1.7476 -0.6076 21371TIP3 H220688 1.299 1.379 3.443 -0.2829 1.1498 0.2658 21372TIP3 OH220689 0.986 0.934 9.644 0.0056 0.2291 0.3832 21372TIP3 H120690 1.018 0.976 9.724 -2.4735 1.1628 0.9711 21372TIP3 H220691 0.965 1.007 9.585 -0.7797 -0.3316 -0.0500 21373TIP3 OH220692 6.757 3.853 4.670 -0.2144 -0.4046 -0.0913 21373TIP3 H120693 6.845 3.860 4.707 -0.6174 1.0702 0.7018 21373TIP3 H220694 6.709 3.800 4.734 0.1991 -1.6679 -0.7904 21374TIP3 OH220695 2.695 10.259 0.555 -0.4704 -0.8979 0.1894 21374TIP3 H120696 2.774 10.313 0.555 -0.1760 -1.3210 -0.0394 21374TIP3 H220697 2.671 10.251 0.647 -1.3693 0.8351 0.1448 21375TIP3 OH220698 1.571 5.476 0.357 -0.1066 0.0138 -0.2597 21375TIP3 H120699 1.498 5.419 0.329 -0.0860 -0.2051 0.1182 21375TIP3 H220700 1.539 5.565 0.341 -1.0570 -0.0152 1.2734 21376TIP3 OH220701 0.225 2.039 1.914 0.5149 0.0409 -0.1987 21376TIP3 H120702 0.181 2.021 1.997 1.3668 0.8318 0.4476 21376TIP3 H220703 0.217 1.958 1.864 -0.5106 -0.2569 0.4196 21377TIP3 OH220704 2.351 8.262 2.594 -0.0071 0.3558 -0.6724 21377TIP3 H120705 2.323 8.226 2.678 -0.5080 0.8585 -0.6229 21377TIP3 H220706 2.447 8.256 2.596 -0.0305 0.1505 -0.1643 21378TIP3 OH220707 3.792 2.925 11.245 0.1711 0.1946 -0.4275 21378TIP3 H120708 3.737 2.870 11.301 0.8656 0.8552 0.9586 21378TIP3 H220709 3.879 2.885 11.252 0.0808 -0.2967 -1.8556 21379TIP3 OH220710 6.046 6.902 0.328 0.2629 -0.1286 -0.1909 21379TIP3 H120711 6.135 6.876 0.352 0.7686 0.2072 -1.5734 21379TIP3 H220712 6.046 6.901 0.232 -1.4966 -0.9942 -0.2227 21380TIP3 OH220713 9.720 1.332 4.184 0.0183 0.2632 0.0449 21380TIP3 H120714 9.663 1.402 4.214 1.3638 1.5321 -0.2320 21380TIP3 H220715 9.759 1.297 4.264 1.0437 1.3777 0.0649 21381TIP3 OH220716 4.766 8.183 0.030 -0.5771 -0.0002 -0.3654 21381TIP3 H120717 4.688 8.185 0.086 0.9182 -0.1568 1.8718 21381TIP3 H220718 4.779 8.274 0.004 -1.5136 0.0171 -0.8033 21382TIP3 OH220719 0.714 2.601 9.249 0.1745 -0.0873 0.3218 21382TIP3 H120720 0.669 2.549 9.315 -0.5569 0.8100 0.5577 21382TIP3 H220721 0.690 2.692 9.270 0.7419 0.2845 -0.5718 21383TIP3 OH220722 2.934 0.677 10.212 0.2408 -0.3086 -0.1334 21383TIP3 H120723 2.989 0.653 10.138 -2.4008 -2.9002 -1.4596 21383TIP3 H220724 2.977 0.637 10.288 0.2711 -2.3014 -1.1371 21384TIP3 OH220725 9.620 0.519 10.047 -0.9278 -0.0115 0.1970 21384TIP3 H120726 9.711 0.549 10.049 -0.7432 -0.6160 1.1556 21384TIP3 H220727 9.571 0.588 10.091 -1.1171 0.8263 -1.2350 21385TIP3 OH220728 1.073 4.881 1.956 -0.3243 -0.3751 0.5594 21385TIP3 H120729 1.015 4.821 1.909 0.6714 0.7801 -2.3213 21385TIP3 H220730 1.040 4.968 1.936 1.6065 0.2530 -0.1294 21386TIP3 OH220731 0.118 9.756 10.707 -0.4076 0.3081 0.2180 21386TIP3 H120732 0.094 9.808 10.630 0.3408 -1.3306 -1.1820 21386TIP3 H220733 0.179 9.811 10.755 -1.8397 1.8736 0.3590 21387TIP3 OH220734 8.682 11.552 10.472 -0.1307 0.0393 0.6108 21387TIP3 H120735 8.623 11.620 10.503 -1.1660 0.3306 -1.7373 21387TIP3 H220736 8.664 11.547 10.378 0.0996 -3.3100 0.6503 21388TIP3 OH220737 2.513 11.206 5.015 0.1086 -0.3822 -0.4935 21388TIP3 H120738 2.460 11.175 5.088 1.1794 0.6593 0.7782 21388TIP3 H220739 2.454 11.202 4.940 -1.4319 -0.2994 0.6576 21389TIP3 OH220740 2.072 10.537 2.773 0.4169 -0.3880 -0.4513 21389TIP3 H120741 2.123 10.534 2.692 1.4509 -1.0917 0.1929 21389TIP3 H220742 1.992 10.489 2.754 0.4123 -0.0894 -1.2061 21390TIP3 OH220743 9.811 11.562 9.098 0.4156 -0.8555 -0.5131 21390TIP3 H120744 9.753 11.611 9.040 -0.5500 -0.1393 0.9826 21390TIP3 H220745 9.752 11.501 9.144 1.0265 -0.8591 0.2722 21391TIP3 OH220746 11.290 9.283 0.538 0.5795 -0.5985 0.2620 21391TIP3 H120747 11.362 9.269 0.477 0.9644 0.4451 0.4587 21391TIP3 H220748 11.294 9.376 0.560 1.6498 -1.2472 3.3279 21392TIP3 OH220749 3.248 11.057 1.225 0.5688 -0.7040 0.8381 21392TIP3 H120750 3.314 10.990 1.243 1.0078 0.1393 2.5650 21392TIP3 H220751 3.297 11.140 1.229 -0.2856 -0.1721 0.4616 21393TIP3 OH220752 2.925 4.446 4.499 -0.2408 0.2749 0.5254 21393TIP3 H120753 2.845 4.459 4.550 0.0733 2.1498 0.6113 21393TIP3 H220754 2.972 4.529 4.507 0.8764 -0.1716 -0.9797 21394TIP3 OH220755 4.731 1.171 10.429 0.5166 -0.3797 -0.1881 21394TIP3 H120756 4.760 1.252 10.387 -0.4646 -0.1602 -0.4756 21394TIP3 H220757 4.790 1.160 10.504 1.0532 0.2613 -0.5061 21395TIP3 OH220758 2.158 9.757 11.029 0.2225 0.5327 -0.1278 21395TIP3 H120759 2.156 9.694 11.102 -1.6276 2.2339 1.4454 21395TIP3 H220760 2.248 9.787 11.025 0.7463 -0.9135 0.2486 21396TIP3 OH220761 3.343 2.923 8.847 -0.0530 -0.2130 -0.3302 21396TIP3 H120762 3.328 2.875 8.766 -1.7622 -1.1236 0.4702 21396TIP3 H220763 3.427 2.967 8.834 0.3951 -1.4768 -2.0240 21397TIP3 OH220764 1.343 8.354 9.257 0.3106 0.1470 -0.1679 21397TIP3 H120765 1.399 8.346 9.334 0.3003 0.2876 -0.1449 21397TIP3 H220766 1.369 8.437 9.217 0.9328 -0.3500 -0.8162 21398TIP3 OH220767 6.114 6.236 3.348 0.6563 -0.0807 0.7328 21398TIP3 H120768 6.097 6.210 3.439 2.4254 -1.6924 0.6766 21398TIP3 H220769 6.062 6.175 3.296 2.9310 -2.1336 0.6573 21399TIP3 OH220770 8.892 1.242 1.531 0.7163 0.7272 0.4846 21399TIP3 H120771 8.819 1.212 1.477 0.5320 0.4471 0.8888 21399TIP3 H220772 8.874 1.335 1.546 1.4385 1.1528 -1.0146 21400TIP3 OH220773 3.098 10.251 0.728 0.3010 0.5715 -0.1633 21400TIP3 H120774 3.130 10.336 0.695 1.1013 0.3316 -0.0328 21400TIP3 H220775 3.087 10.198 0.649 0.1234 0.6872 -0.2178 21401TIP3 OH220776 10.360 1.500 3.426 -0.2346 0.4059 0.1442 21401TIP3 H120777 10.308 1.551 3.488 -0.1331 1.1850 -0.4034 21401TIP3 H220778 10.445 1.543 3.424 0.2926 -0.5628 0.6537 21402TIP3 OH220779 10.481 1.444 8.764 -0.2890 -0.5596 0.2090 21402TIP3 H120780 10.556 1.386 8.766 1.5145 1.6408 2.7739 21402TIP3 H220781 10.429 1.420 8.841 0.2499 0.8506 1.0510 21403TIP3 OH220782 3.698 6.789 3.596 0.5518 0.1161 -0.2712 21403TIP3 H120783 3.695 6.807 3.502 0.0363 1.3968 -0.0335 21403TIP3 H220784 3.613 6.820 3.629 0.1420 -1.6257 0.4185 21404TIP3 OH220785 2.926 0.036 1.271 0.4872 -0.3286 -0.9351 21404TIP3 H120786 2.957 0.126 1.283 -1.9868 0.7242 -1.5918 21404TIP3 H220787 2.890 0.012 1.357 0.1826 -0.2621 -1.0421 21405TIP3 OH220788 10.144 0.723 3.877 0.0763 0.2764 0.8167 21405TIP3 H120789 10.081 0.666 3.921 0.5494 -0.5314 0.4825 21405TIP3 H220790 10.094 0.800 3.852 -1.5082 -1.3792 -1.7212 21406TIP3 OH220791 10.010 3.162 0.483 0.1699 0.1010 0.7119 21406TIP3 H120792 9.967 3.120 0.558 2.1437 -0.7353 1.4510 21406TIP3 H220793 10.094 3.117 0.475 0.2247 0.4943 -1.7396 21407TIP3 OH220794 6.624 7.772 2.392 -0.2203 -0.1419 -0.8767 21407TIP3 H120795 6.718 7.753 2.384 -0.3237 -0.6891 -0.7767 21407TIP3 H220796 6.621 7.860 2.429 0.2677 0.6782 -2.6493 21408TIP3 OH220797 4.014 0.172 9.518 -0.0424 -0.4721 -0.1564 21408TIP3 H120798 4.107 0.172 9.539 0.1334 -1.3724 -0.8562 21408TIP3 H220799 4.002 0.251 9.464 0.0400 0.3389 0.9656 21409TIP3 OH220800 2.696 1.350 0.900 0.4144 -0.2590 -0.0543 21409TIP3 H120801 2.654 1.431 0.872 -0.2462 -0.4742 0.3008 21409TIP3 H220802 2.676 1.287 0.831 1.8875 0.1581 -0.9027 21410TIP3 OH220803 2.566 2.194 0.936 0.1496 -0.4102 0.1466 21410TIP3 H120804 2.520 2.215 0.855 -0.8542 -0.4536 0.6771 21410TIP3 H220805 2.608 2.110 0.919 -0.5454 -0.7098 -0.1466 21411TIP3 OH220806 10.805 5.984 2.487 0.1368 0.3144 -0.1229 21411TIP3 H120807 10.742 5.913 2.474 -1.2907 1.2491 1.4205 21411TIP3 H220808 10.810 6.027 2.402 -0.2759 -0.5755 -0.6201 21412TIP3 OH220809 10.964 8.733 3.483 -0.1335 0.2348 0.6300 21412TIP3 H120810 10.871 8.731 3.506 -0.0205 0.5948 1.1499 21412TIP3 H220811 11.003 8.792 3.548 0.5726 -0.4558 0.8526 21413TIP3 OH220812 11.110 0.689 13.087 0.5810 0.6193 0.8330 21413TIP3 H120813 11.033 0.633 13.098 0.5605 -0.2347 -2.5678 21413TIP3 H220814 11.097 0.761 13.149 -3.2071 0.7741 0.0744 21414TIP3 OH220815 6.511 10.309 3.850 0.0890 -0.6274 0.3099 21414TIP3 H120816 6.475 10.338 3.766 -1.8601 -0.9339 0.9954 21414TIP3 H220817 6.598 10.275 3.828 0.1678 0.5227 -1.3613 21415TIP3 OH220818 2.077 2.477 9.764 -0.4147 0.2280 -0.1177 21415TIP3 H120819 2.007 2.432 9.812 -0.4794 -1.0690 -1.3639 21415TIP3 H220820 2.133 2.513 9.833 -1.2702 -0.3374 0.9143 21416TIP3 OH220821 11.384 6.874 8.218 0.2768 0.3975 0.3529 21416TIP3 H120822 11.337 6.835 8.144 -1.9530 2.7151 0.4195 21416TIP3 H220823 11.469 6.829 8.218 -0.9780 -2.2471 -1.3194 21417TIP3 OH220824 6.673 8.127 0.540 0.2964 0.3936 -0.6902 21417TIP3 H120825 6.667 8.175 0.458 -2.5168 0.0121 -0.7810 21417TIP3 H220826 6.681 8.036 0.514 1.7349 0.4388 -0.4967 21418TIP3 OH220827 3.739 8.550 11.471 0.0508 -0.2764 0.5475 21418TIP3 H120828 3.677 8.588 11.534 0.0307 -0.1934 0.4772 21418TIP3 H220829 3.691 8.549 11.388 0.6593 1.1755 0.1504 21419TIP3 OH220830 1.605 4.525 4.038 -0.5532 -0.1599 0.0433 21419TIP3 H120831 1.675 4.527 4.103 -0.5520 -0.0377 0.0398 21419TIP3 H220832 1.573 4.435 4.039 -0.4724 -0.1879 0.1268 21420TIP3 OH220833 0.863 7.297 11.720 -0.1252 -0.8800 0.2046 21420TIP3 H120834 0.777 7.322 11.686 -0.1636 -1.1542 0.0992 21420TIP3 H220835 0.925 7.345 11.665 -0.2379 0.8535 1.5074 21421TIP3 OH220836 6.612 9.467 3.046 -0.2651 0.8343 0.0410 21421TIP3 H120837 6.541 9.449 2.985 0.0279 1.2104 -0.4147 21421TIP3 H220838 6.647 9.552 3.019 0.8999 0.2876 -0.2703 21422TIP3 OH220839 9.797 0.911 3.286 0.1026 -0.2228 0.1083 21422TIP3 H120840 9.885 0.940 3.260 -0.6256 1.9976 -0.1534 21422TIP3 H220841 9.739 0.978 3.249 -1.7295 -1.7397 0.1203 21423TIP3 OH220842 3.296 7.224 1.362 -0.0991 0.2343 -0.3791 21423TIP3 H120843 3.241 7.147 1.351 -0.6367 0.6498 -0.6185 21423TIP3 H220844 3.240 7.289 1.404 0.5495 0.2775 0.4748 21424TIP3 OH220845 6.617 2.596 2.232 0.1649 -0.1969 -0.5780 21424TIP3 H120846 6.639 2.690 2.231 -0.0478 -0.1306 0.3797 21424TIP3 H220847 6.573 2.583 2.316 0.2916 -1.1819 -0.6623 21425TIP3 OH220848 2.156 4.743 1.818 1.0729 -1.0479 -0.8022 21425TIP3 H120849 2.097 4.777 1.751 -0.7655 -3.5159 -0.5854 21425TIP3 H220850 2.169 4.817 1.878 -0.5536 0.0503 -1.7170 21426TIP3 OH220851 4.668 7.599 1.334 -0.5954 -0.4732 0.4207 21426TIP3 H120852 4.644 7.526 1.391 0.4920 -0.9216 0.3202 21426TIP3 H220853 4.624 7.581 1.251 -2.1255 0.1411 1.0613 21427TIP3 OH220854 0.910 5.007 4.594 0.2876 -0.2926 0.3426 21427TIP3 H120855 0.875 4.997 4.682 1.1911 0.5563 0.8124 21427TIP3 H220856 0.893 5.098 4.571 -0.8690 -0.7543 -0.7905 21428TIP3 OH220857 1.758 0.097 2.216 0.0055 -0.4570 -0.0684 21428TIP3 H120858 1.690 0.062 2.273 0.1870 -2.1244 -0.8265 21428TIP3 H220859 1.817 0.144 2.275 -2.3859 2.1604 0.4925 21429TIP3 OH220860 8.187 6.263 0.352 0.0596 -0.3800 0.1782 21429TIP3 H120861 8.093 6.284 0.354 0.1872 0.1490 1.0046 21429TIP3 H220862 8.216 6.297 0.267 -0.3036 0.3618 0.3354 21430TIP3 OH220863 5.625 10.055 10.724 0.7281 -0.3658 0.0395 21430TIP3 H120864 5.565 10.109 10.776 -0.6577 -1.6102 -0.1720 21430TIP3 H220865 5.606 10.078 10.633 0.5774 -0.7415 -0.0268 21431TIP3 OH220866 1.295 2.518 3.626 -0.2412 0.3161 0.0850 21431TIP3 H120867 1.328 2.471 3.702 0.2254 -1.1670 -0.9792 21431TIP3 H220868 1.208 2.482 3.611 -1.2401 2.1696 1.1800 21432TIP3 OH220869 2.950 10.422 12.380 -0.1838 0.4979 -0.1344 21432TIP3 H120870 2.978 10.363 12.310 -1.0690 -0.5497 0.3506 21432TIP3 H220871 2.980 10.378 12.460 -1.3596 0.3975 0.2705 21433TIP3 OH220872 0.437 8.386 0.907 0.5630 -0.2650 0.2234 21433TIP3 H120873 0.489 8.433 0.841 -1.9970 1.2305 -0.8609 21433TIP3 H220874 0.460 8.294 0.894 0.7442 0.0663 -2.2545 21434TIP3 OH220875 1.173 1.057 8.814 -0.1384 -0.5578 0.6513 21434TIP3 H120876 1.078 1.048 8.819 -0.3655 0.3716 -1.0483 21434TIP3 H220877 1.190 1.078 8.722 1.5767 0.6880 1.1956 21435TIP3 OH220878 10.098 2.029 12.660 -0.5355 0.1171 0.3158 21435TIP3 H120879 10.074 2.074 12.579 1.2109 -0.1422 -0.4042 21435TIP3 H220880 10.020 2.032 12.714 -1.8566 0.0399 -1.4980 21436TIP3 OH220881 0.949 5.557 9.148 0.5252 -1.0888 0.3616 21436TIP3 H120882 0.930 5.650 9.141 -0.5543 -1.3569 -0.6379 21436TIP3 H220883 1.038 5.547 9.114 0.0599 -0.6253 -1.0391 21437TIP3 OH220884 4.629 5.978 9.023 -0.2367 -0.3885 0.1215 21437TIP3 H120885 4.622 5.915 8.951 -0.2123 0.0621 -0.2773 21437TIP3 H220886 4.545 5.971 9.068 -0.4952 -0.2204 -0.3294 21438TIP3 OH220887 7.996 2.613 2.282 0.5640 -0.3252 -0.3619 21438TIP3 H120888 7.984 2.533 2.333 -0.0417 -0.2248 -0.3403 21438TIP3 H220889 7.917 2.619 2.228 1.1705 -0.4129 -1.2866 21439TIP3 OH220890 2.433 1.679 9.336 0.5367 0.2939 -0.1008 21439TIP3 H120891 2.430 1.651 9.245 1.1623 0.5791 -0.2113 21439TIP3 H220892 2.464 1.769 9.333 2.4485 -0.2911 0.5026 21440TIP3 OH220893 8.300 11.404 3.846 0.3868 0.2147 -0.3105 21440TIP3 H120894 8.225 11.410 3.788 0.3561 1.0539 -0.1905 21440TIP3 H220895 8.273 11.341 3.914 -0.3518 0.7941 -0.0532 21441TIP3 OH220896 0.850 1.790 4.814 0.8496 -0.0161 0.0911 21441TIP3 H120897 0.773 1.766 4.866 -0.6714 2.4008 -0.8668 21441TIP3 H220898 0.916 1.816 4.879 -0.2593 0.8769 0.8944 21442TIP3 OH220899 4.402 6.100 1.471 -0.2953 -0.5003 0.2470 21442TIP3 H120900 4.476 6.159 1.458 -1.0953 -0.0080 -2.6338 21442TIP3 H220901 4.346 6.147 1.534 -0.8136 1.8596 -1.7876 21443TIP3 OH220902 1.422 3.055 9.823 0.0973 -0.2348 -0.1152 21443TIP3 H120903 1.486 2.984 9.815 -0.3413 -0.5605 -0.9554 21443TIP3 H220904 1.339 3.011 9.839 0.0873 0.1889 1.0334 21444TIP3 OH220905 4.801 4.039 0.568 -0.3189 0.0608 -0.1448 21444TIP3 H120906 4.887 4.013 0.601 -0.1100 0.6300 -0.2455 21444TIP3 H220907 4.770 4.105 0.630 -2.4584 -2.9165 2.2953 21445TIP3 OH220908 4.860 4.489 9.530 0.1399 0.8196 0.2499 21445TIP3 H120909 4.806 4.567 9.533 1.7086 2.0648 -1.4373 21445TIP3 H220910 4.920 4.504 9.457 2.0502 -0.9290 1.3390 21446TIP3 OH220911 2.917 8.768 13.027 -0.4531 0.2703 0.0500 21446TIP3 H120912 2.911 8.689 13.082 -0.4620 0.4754 0.3437 21446TIP3 H220913 2.826 8.793 13.013 -0.4254 0.8759 0.8942 21447TIP3 OH220914 6.744 8.529 9.816 0.8553 0.7312 0.7897 21447TIP3 H120915 6.658 8.501 9.849 -1.0467 1.5650 -2.8699 21447TIP3 H220916 6.788 8.448 9.791 0.4688 0.3731 1.2565 21448TIP3 OH220917 7.164 7.020 10.145 -0.1734 0.6607 -0.9490 21448TIP3 H120918 7.212 7.100 10.165 -0.1524 -0.1748 2.9807 21448TIP3 H220919 7.072 7.048 10.140 -0.1204 1.0298 -0.0429 21449TIP3 OH220920 6.909 0.579 12.286 -0.1410 -0.0866 -0.5056 21449TIP3 H120921 6.835 0.577 12.347 0.6143 -0.9987 0.4278 21449TIP3 H220922 6.940 0.488 12.285 1.8659 0.5462 0.2735 21450TIP3 OH220923 10.940 11.081 3.080 0.4778 0.4169 0.6042 21450TIP3 H120924 10.887 11.142 3.132 -0.7247 -0.0332 -0.0526 21450TIP3 H220925 11.027 11.120 3.079 0.3997 0.7259 2.4614 21451TIP3 OH220926 8.040 11.413 8.774 0.2167 -0.7241 -0.1613 21451TIP3 H120927 8.105 11.474 8.806 -1.8170 1.7293 -0.3963 21451TIP3 H220928 8.002 11.374 8.853 -0.0385 0.0749 0.1147 21452TIP3 OH220929 8.449 2.536 12.794 0.2101 0.1476 0.6723 21452TIP3 H120930 8.392 2.499 12.726 -0.0154 2.0545 -0.2416 21452TIP3 H220931 8.518 2.471 12.805 -0.4692 -0.8115 -0.4126 21453TIP3 OH220932 2.261 6.001 3.514 -0.0150 0.3035 -0.2363 21453TIP3 H120933 2.194 5.939 3.541 -1.5226 1.1136 -1.8947 21453TIP3 H220934 2.247 6.011 3.420 0.3709 2.8716 -0.0916 21454TIP3 OH220935 4.455 7.925 4.425 -0.3655 0.1212 -0.1144 21454TIP3 H120936 4.423 7.923 4.515 -0.5726 0.8562 -0.1688 21454TIP3 H220937 4.379 7.946 4.372 0.0981 1.5327 -0.2755 21455TIP3 OH220938 1.346 3.569 9.521 -0.0166 0.0655 -0.2407 21455TIP3 H120939 1.366 3.475 9.529 -0.9101 -0.0833 0.4208 21455TIP3 H220940 1.271 3.582 9.578 -0.5451 0.9934 -1.1167 21456TIP3 OH220941 2.360 11.436 2.936 -0.5317 -0.1404 0.4559 21456TIP3 H120942 2.450 11.412 2.912 -0.9234 -0.3855 -0.8198 21456TIP3 H220943 2.344 11.390 3.018 0.4339 -0.2629 0.5890 21457TIP3 OH220944 1.752 10.046 0.836 0.3732 0.2451 0.1821 21457TIP3 H120945 1.772 9.963 0.879 -0.7635 -1.5458 -2.4159 21457TIP3 H220946 1.720 10.103 0.906 0.2829 -1.8384 1.9316 21458TIP3 OH220947 11.723 7.250 2.284 -0.4237 0.0265 -0.6247 21458TIP3 H120948 11.785 7.192 2.327 -0.2073 -1.1220 -2.3653 21458TIP3 H220949 11.771 7.332 2.271 -0.0279 -0.1051 0.0096 21459TIP3 OH220950 1.602 5.246 2.854 -0.3312 0.3864 0.2826 21459TIP3 H120951 1.658 5.317 2.824 -0.2821 0.0726 -0.3835 21459TIP3 H220952 1.555 5.282 2.929 -2.0972 1.9341 -1.4551 21460TIP3 OH220953 8.227 1.766 2.491 0.3165 0.1167 0.7981 21460TIP3 H120954 8.187 1.730 2.570 0.3645 0.3696 0.9350 21460TIP3 H220955 8.283 1.837 2.522 -0.4547 0.8862 0.4359 21461TIP3 OH220956 11.526 2.415 0.680 0.0308 0.2201 -0.2370 21461TIP3 H120957 11.613 2.377 0.691 -0.0507 -0.4726 -1.6954 21461TIP3 H220958 11.489 2.367 0.606 -1.7210 0.2808 0.5587 21462TIP3 OH220959 0.835 7.539 4.411 -0.5007 -0.7957 -0.6214 21462TIP3 H120960 0.818 7.448 4.388 1.5500 -1.3915 -0.0511 21462TIP3 H220961 0.784 7.590 4.349 -3.3516 -2.2795 0.3429 21463TIP3 OH220962 5.555 9.710 9.760 -1.0750 0.3205 -0.1576 21463TIP3 H120963 5.484 9.695 9.823 -1.4489 -1.2584 -0.8956 21463TIP3 H220964 5.510 9.714 9.675 -0.5258 1.8772 -0.3992 21464TIP3 OH220965 7.884 1.411 0.314 0.2343 -0.0865 -0.2049 21464TIP3 H120966 7.821 1.395 0.244 1.0662 -0.9098 -0.7860 21464TIP3 H220967 7.915 1.500 0.299 -0.7136 0.3044 0.0437 21465TIP3 OH220968 8.474 0.827 3.099 0.6277 -0.0500 0.1883 21465TIP3 H120969 8.428 0.886 3.159 0.5681 0.4219 -0.3080 21465TIP3 H220970 8.437 0.847 3.013 -0.6567 -2.0423 0.2148 21466TIP3 OH220971 9.792 1.555 8.991 0.0499 -0.3546 -0.1255 21466TIP3 H120972 9.730 1.488 8.960 -0.0430 0.5991 -2.1464 21466TIP3 H220973 9.847 1.574 8.915 -0.3935 2.3819 0.1459 21467TIP3 OH220974 8.045 6.404 11.826 -0.4009 -0.3384 -0.0585 21467TIP3 H120975 8.074 6.479 11.878 1.8457 -0.6605 -0.7317 21467TIP3 H220976 7.953 6.421 11.808 0.0189 2.2254 -0.1121 21468TIP3 OH220977 4.899 9.041 4.644 0.2312 -0.4268 0.0356 21468TIP3 H120978 4.927 9.132 4.630 -0.6719 -0.1063 0.2286 21468TIP3 H220979 4.920 9.023 4.735 -1.0275 0.1423 0.4648 21469TIP3 OH220980 8.135 8.962 2.864 -0.2030 0.5752 0.9426 21469TIP3 H120981 8.094 8.893 2.917 0.7697 0.3877 1.4782 21469TIP3 H220982 8.207 8.918 2.819 -1.5896 0.5154 -1.3409 21470TIP3 OH220983 1.583 8.646 1.709 -0.5482 0.0567 0.0701 21470TIP3 H120984 1.519 8.717 1.699 -0.6825 0.0043 0.5217 21470TIP3 H220985 1.585 8.603 1.624 -1.0856 0.0887 0.0377 21471TIP3 OH220986 3.724 10.809 10.188 -0.0272 -0.5540 -0.3549 21471TIP3 H120987 3.769 10.887 10.223 -1.5518 -0.3436 1.2621 21471TIP3 H220988 3.631 10.827 10.200 -0.4213 -2.7535 0.3320 21472TIP3 OH220989 4.967 7.869 2.869 0.0368 0.0954 -0.2431 21472TIP3 H120990 4.900 7.932 2.895 -1.4945 -0.6309 -2.1709 21472TIP3 H220991 4.944 7.845 2.779 2.3825 -0.8837 -0.6617 21473TIP3 OH220992 3.977 9.696 4.138 0.4381 -0.1062 0.0042 21473TIP3 H120993 4.050 9.648 4.099 -0.1142 -0.3084 -0.8164 21473TIP3 H220994 3.973 9.664 4.228 3.0821 1.8961 0.9561 21474TIP3 OH220995 11.576 4.768 2.242 0.0341 0.3104 -0.2969 21474TIP3 H120996 11.647 4.735 2.187 1.0849 -1.6964 2.0673 21474TIP3 H220997 11.611 4.848 2.281 0.5142 0.0122 -0.1088 21475TIP3 OH220998 6.886 11.102 9.253 -0.0065 0.2540 0.0864 21475TIP3 H120999 6.837 11.059 9.322 0.1513 1.1789 0.8017 21475TIP3 H221000 6.967 11.132 9.296 -0.0338 1.0888 -0.4131 21476TIP3 OH221001 4.703 7.400 11.870 0.0658 0.5387 0.0221 21476TIP3 H121002 4.762 7.449 11.812 -1.6818 0.6830 -1.7352 21476TIP3 H221003 4.681 7.462 11.940 1.5512 0.6442 0.4232 21477TIP3 OH221004 7.364 1.391 11.579 0.5025 -0.1975 0.4942 21477TIP3 H121005 7.329 1.410 11.666 0.7300 2.3612 0.0977 21477TIP3 H221006 7.442 1.339 11.595 -0.7435 -1.8157 1.6423 21478TIP3 OH221007 6.695 2.073 12.230 -0.5831 -0.1414 0.0068 21478TIP3 H121008 6.737 2.158 12.242 -0.4194 -0.2618 0.2864 21478TIP3 H221009 6.723 2.045 12.143 -0.2142 -0.1485 0.1262 21479TIP3 OH221010 1.797 2.911 1.692 0.0544 0.0039 -0.0514 21479TIP3 H121011 1.713 2.906 1.645 -0.5381 -0.7648 1.0235 21479TIP3 H221012 1.858 2.860 1.638 -0.3740 -0.0814 -0.4640 21480TIP3 OH221013 5.488 3.902 0.375 0.3887 -0.4186 0.0117 21480TIP3 H121014 5.565 3.845 0.378 0.2484 -0.6056 0.0885 21480TIP3 H221015 5.501 3.956 0.297 1.4963 0.8485 1.0337 21481TIP3 OH221016 3.392 6.155 3.344 0.1814 0.4186 0.5146 21481TIP3 H121017 3.389 6.166 3.249 1.7011 -0.4820 0.3322 21481TIP3 H221018 3.369 6.063 3.358 2.1901 -0.0725 0.8148 21482TIP3 OH221019 4.603 2.444 10.660 -0.4422 -0.2470 0.5474 21482TIP3 H121020 4.576 2.363 10.704 1.0875 -0.6193 0.8791 21482TIP3 H221021 4.682 2.419 10.612 -0.6320 0.7813 -0.3328 21483TIP3 OH221022 7.148 2.953 10.998 -0.0643 -0.2787 -0.3896 21483TIP3 H121023 7.239 2.945 10.968 0.4845 1.5766 0.6684 21483TIP3 H221024 7.144 2.898 11.076 0.6402 0.9549 0.5389 21484TIP3 OH221025 2.676 11.709 2.633 0.2923 -0.0752 -0.2500 21484TIP3 H121026 2.621 11.783 2.608 -0.1541 -0.6907 -1.1606 21484TIP3 H221027 2.710 11.675 2.551 0.7382 -0.6899 0.1748 21485TIP3 OH221028 4.556 2.122 11.782 0.6359 -0.2058 -0.2738 21485TIP3 H121029 4.552 2.099 11.875 -0.8487 1.6076 0.1920 21485TIP3 H221030 4.467 2.106 11.750 0.8478 0.2019 -1.0902 21486TIP3 OH221031 1.079 11.271 11.072 -0.1350 0.0205 -0.2122 21486TIP3 H121032 1.071 11.315 10.987 1.6068 0.5440 -0.1505 21486TIP3 H221033 1.074 11.342 11.136 1.2393 -0.0036 -0.0421 21487TIP3 OH221034 7.093 7.034 0.891 0.6318 0.0742 0.4278 21487TIP3 H121035 7.118 7.043 0.983 -1.6646 -1.6748 1.3278 21487TIP3 H221036 7.027 7.103 0.878 1.2127 0.5495 -0.0279 21488TIP3 OH221037 7.379 10.447 1.695 0.0081 -0.4380 -0.5333 21488TIP3 H121038 7.313 10.422 1.759 1.4758 -0.7144 0.9378 21488TIP3 H221039 7.388 10.370 1.638 0.6109 -1.2480 0.6230 21489TIP3 OH221040 8.785 0.602 11.956 -0.4544 0.9848 -0.0929 21489TIP3 H121041 8.837 0.682 11.968 -0.6755 0.9036 1.6709 21489TIP3 H221042 8.795 0.555 12.039 0.4503 -1.3090 -1.3991 21490TIP3 OH221043 0.796 1.616 2.900 0.1615 -0.4626 0.3698 21490TIP3 H121044 0.806 1.708 2.925 -0.8279 -0.1962 -0.1497 21490TIP3 H221045 0.870 1.598 2.843 0.2727 0.0643 0.3411 21491TIP3 OH221046 10.149 0.664 10.794 -0.3557 0.3571 -0.3808 21491TIP3 H121047 10.217 0.712 10.842 -2.4363 1.5721 1.5414 21491TIP3 H221048 10.189 0.643 10.709 2.8939 -0.2816 1.1478 21492TIP3 OH221049 11.290 6.560 0.584 -0.2163 0.2439 -0.4138 21492TIP3 H121050 11.196 6.546 0.575 -0.1491 -0.0356 -0.7097 21492TIP3 H221051 11.302 6.653 0.565 -0.3818 0.1884 -0.7915 21493TIP3 OH221052 6.608 7.236 8.484 0.7271 -0.2271 -0.4660 21493TIP3 H121053 6.647 7.252 8.397 0.4191 -0.9744 -0.7507 21493TIP3 H221054 6.657 7.161 8.518 -0.1039 -0.8480 -0.6072 21494TIP3 OH221055 2.980 4.566 3.329 -0.7187 -0.1568 -0.5728 21494TIP3 H121056 2.985 4.651 3.374 -0.7625 -0.8892 0.8638 21494TIP3 H221057 2.896 4.570 3.283 -1.7480 -0.1969 1.1999 21495TIP3 OH221058 6.988 2.974 10.794 0.6093 0.1308 0.2499 21495TIP3 H121059 7.057 2.987 10.859 -0.3059 -1.2284 1.5658 21495TIP3 H221060 6.920 3.038 10.817 1.8696 2.4324 -1.8714 21496TIP3 OH221061 5.267 0.137 10.402 0.2417 -0.4829 -0.2570 21496TIP3 H121062 5.262 0.122 10.307 -0.1211 0.1603 -0.3467 21496TIP3 H221063 5.361 0.135 10.421 0.2932 -1.0990 -0.5410 21497TIP3 OH221064 11.774 0.553 11.391 -1.0738 -0.2191 -0.7250 21497TIP3 H121065 11.749 0.464 11.418 -1.1632 0.7257 2.7651 21497TIP3 H221066 11.868 0.547 11.375 -1.0163 -0.8903 -0.1985 21498TIP3 OH221067 6.163 2.424 1.839 -0.0191 -0.7080 1.1645 21498TIP3 H121068 6.138 2.499 1.893 0.9647 -1.0691 2.1671 21498TIP3 H221069 6.208 2.365 1.900 -1.9962 -2.7864 0.7501 21499TIP3 OH221070 4.622 0.937 3.858 -0.0058 0.0495 -0.0358 21499TIP3 H121071 4.655 0.873 3.795 -1.8805 0.4814 -1.5638 21499TIP3 H221072 4.691 0.945 3.923 2.6315 0.5382 -2.7161 21500TIP3 OH221073 8.350 8.323 2.709 0.0475 -0.4970 -0.0153 21500TIP3 H121074 8.384 8.397 2.660 1.7153 -0.7299 0.7496 21500TIP3 H221075 8.334 8.357 2.797 -0.3943 -0.7341 0.0002 21501TIP3 OH221076 8.483 3.941 0.888 0.4158 0.1095 -0.6021 21501TIP3 H121077 8.418 4.012 0.892 1.1298 0.8436 -1.5654 21501TIP3 H221078 8.431 3.862 0.876 -0.3279 0.6876 -1.3722 21502TIP3 OH221079 4.176 8.520 4.568 0.6854 0.0389 -0.4035 21502TIP3 H121080 4.252 8.531 4.511 1.6149 -0.4475 0.7069 21502TIP3 H221081 4.193 8.438 4.614 0.0099 0.4798 0.6481 21503TIP3 OH221082 8.229 4.174 0.429 -0.3634 -0.5164 0.4748 21503TIP3 H121083 8.309 4.154 0.381 0.0573 -1.1054 1.3898 21503TIP3 H221084 8.259 4.219 0.508 -1.1111 1.4547 -0.2998 21504TIP3 OH221085 8.750 9.674 9.072 -0.3389 -0.2110 0.1558 21504TIP3 H121086 8.662 9.710 9.059 -0.1875 0.2577 0.4372 21504TIP3 H221087 8.751 9.595 9.018 -1.2752 -0.7584 0.9049 21505TIP3 OH221088 5.687 7.929 11.561 -0.0882 0.0575 0.4694 21505TIP3 H121089 5.598 7.961 11.567 0.1101 0.7283 -0.0553 21505TIP3 H221090 5.736 8.000 11.519 0.7835 -0.1165 1.1353 21506TIP3 OH221091 10.049 1.730 0.343 0.0633 -0.3785 0.1867 21506TIP3 H121092 10.034 1.788 0.268 -1.8207 -2.3626 -1.1083 21506TIP3 H221093 10.127 1.679 0.319 1.0481 0.7764 0.8255 21507TIP3 OH221094 2.006 3.589 9.933 -0.4569 1.1158 -0.1505 21507TIP3 H121095 2.101 3.586 9.947 -0.6302 1.1273 1.1458 21507TIP3 H221096 1.969 3.570 10.019 -1.6475 0.0029 -0.8736 21508TIP3 OH221097 8.819 8.670 3.625 -0.3285 0.0942 0.3773 21508TIP3 H121098 8.795 8.658 3.533 -2.7040 0.2736 0.9061 21508TIP3 H221099 8.915 8.668 3.625 -0.2392 0.4539 -2.1397 21509TIP3 OH221100 3.599 0.734 4.146 0.4337 0.1948 -0.1209 21509TIP3 H121101 3.506 0.744 4.166 0.1480 1.2421 -1.7561 21509TIP3 H221102 3.612 0.639 4.137 -0.7489 0.1045 -1.0207 21510TIP3 OH221103 1.617 2.998 3.300 0.2186 0.1977 0.4429 21510TIP3 H121104 1.667 2.918 3.285 2.0445 1.2422 0.6518 21510TIP3 H221105 1.579 2.985 3.387 0.0282 -0.6646 0.2444 21511TIP3 OH221106 3.743 6.841 9.954 -0.6047 0.9626 0.5297 21511TIP3 H121107 3.745 6.885 9.869 1.0104 -0.2348 -0.1236 21511TIP3 H221108 3.817 6.878 10.002 1.0306 -1.1636 -0.1756 21512TIP3 OH221109 5.679 3.183 0.468 -0.0298 0.3129 0.5031 21512TIP3 H121110 5.702 3.182 0.561 0.8651 0.2082 0.2819 21512TIP3 H221111 5.645 3.096 0.450 0.2980 0.1663 0.6048 21513TIP3 OH221112 10.668 0.373 13.086 -0.3744 -0.0654 -0.0469 21513TIP3 H121113 10.682 0.278 13.089 0.4901 -0.1998 -3.6449 21513TIP3 H221114 10.604 0.385 13.016 0.4752 2.0583 -0.5326 21514TIP3 OH221115 8.922 8.916 13.022 -0.0922 -0.6532 -0.3227 21514TIP3 H121116 8.867 8.852 13.067 -1.5838 0.4901 -0.4274 21514TIP3 H221117 8.885 9.001 13.048 1.8422 0.1908 -0.1561 21515TIP3 OH221118 2.766 10.329 11.910 0.4467 -0.5249 -0.1278 21515TIP3 H121119 2.721 10.252 11.943 0.7972 -0.4625 0.4998 21515TIP3 H221120 2.859 10.309 11.921 0.5564 0.9471 2.3478 21516TIP3 OH221121 11.403 6.441 8.407 0.4143 -0.6237 0.1581 21516TIP3 H121122 11.356 6.407 8.483 -2.5958 0.5115 -1.0364 21516TIP3 H221123 11.403 6.368 8.345 0.5119 -0.7324 0.2861 21517TIP3 OH221124 5.624 11.467 1.910 -0.0130 -0.3395 0.3014 21517TIP3 H121125 5.565 11.478 1.984 -0.2570 -1.3964 0.2826 21517TIP3 H221126 5.639 11.556 1.877 -0.7082 0.0404 0.9880 21518TIP3 OH221127 11.739 0.026 3.881 -0.4672 0.1110 0.7430 21518TIP3 H121128 11.681 0.085 3.929 0.5522 2.3416 -0.5909 21518TIP3 H221129 11.793 -0.015 3.948 -0.5332 1.4665 1.6606 21519TIP3 OH221130 8.905 1.853 12.755 0.0770 -0.2645 -0.2794 21519TIP3 H121131 8.960 1.791 12.707 0.7597 -0.4985 0.7575 21519TIP3 H221132 8.921 1.938 12.713 0.8423 -0.4241 -0.3197 21520TIP3 OH221133 6.830 9.395 10.742 -0.0739 0.1500 0.2654 21520TIP3 H121134 6.925 9.395 10.738 -0.0930 -0.9771 -1.0633 21520TIP3 H221135 6.809 9.449 10.818 1.6232 0.1628 0.7679 21521TIP3 OH221136 3.412 2.605 10.037 0.0539 0.0529 -0.3564 21521TIP3 H121137 3.372 2.544 10.098 -0.9786 0.0338 -1.0149 21521TIP3 H221138 3.464 2.664 10.092 0.5263 -0.9936 0.3470 21522TIP3 OH221139 3.787 5.765 11.481 0.1205 0.6898 -0.2525 21522TIP3 H121140 3.765 5.771 11.388 -0.8141 0.3326 -0.0697 21522TIP3 H221141 3.703 5.764 11.526 0.4408 -1.4814 0.4403 21523TIP3 OH221142 5.388 2.786 3.693 -0.2979 0.3200 -0.0896 21523TIP3 H121143 5.422 2.710 3.644 1.0867 0.4163 0.6806 21523TIP3 H221144 5.336 2.834 3.628 -0.4003 -0.7680 -0.8518 21524TIP3 OH221145 8.556 11.579 11.403 -0.5603 0.4232 0.3533 21524TIP3 H121146 8.598 11.494 11.413 -0.6034 0.2198 -0.9513 21524TIP3 H221147 8.481 11.562 11.345 -0.6870 1.3063 0.2394 21525TIP3 OH221148 6.049 1.704 10.631 -0.2278 0.7921 0.9296 21525TIP3 H121149 6.072 1.636 10.694 -1.5131 -0.6392 -0.0769 21525TIP3 H221150 6.038 1.658 10.548 -0.7498 2.2871 0.1248 21526TIP3 OH221151 2.782 8.908 3.015 -0.2964 -0.0717 0.1043 21526TIP3 H121152 2.844 8.879 2.947 -0.0651 0.1175 0.2336 21526TIP3 H221153 2.734 8.980 2.974 -1.1985 -0.9191 -0.3853 21527TIP3 OH221154 8.811 6.978 3.032 -0.2469 0.5965 0.0155 21527TIP3 H121155 8.761 7.049 2.993 1.3265 1.2872 -0.8344 21527TIP3 H221156 8.810 6.908 2.967 -1.6664 -0.1618 0.7902 21528TIP3 OH221157 6.185 6.327 1.891 0.1002 0.7337 0.2146 21528TIP3 H121158 6.186 6.366 1.803 3.0209 1.1506 0.3382 21528TIP3 H221159 6.214 6.397 1.949 -0.3510 0.0445 1.2965 21529TIP3 OH221160 7.686 8.412 0.153 0.0254 -0.2920 0.2980 21529TIP3 H121161 7.720 8.497 0.179 1.3312 -0.1166 -1.7106 21529TIP3 H221162 7.677 8.363 0.235 -0.8149 1.7555 1.4978 21530TIP3 OH221163 2.475 4.229 4.550 -0.1509 -0.2430 -0.0347 21530TIP3 H121164 2.444 4.257 4.636 -0.3328 1.1430 -0.5177 21530TIP3 H221165 2.398 4.187 4.510 -0.4274 0.1889 0.0319 21531TIP3 OH221166 10.921 6.352 1.171 0.3248 1.3777 0.6347 21531TIP3 H121167 10.927 6.396 1.086 -1.3839 1.2251 0.3844 21531TIP3 H221168 10.827 6.351 1.190 0.6520 1.0970 2.3720 21532TIP3 OH221169 11.535 9.139 0.448 0.2703 -0.8297 -0.1541 21532TIP3 H121170 11.618 9.152 0.402 -0.0142 -0.8089 -0.6685 21532TIP3 H221171 11.488 9.076 0.394 -0.2176 -0.5234 -0.0892 21533TIP3 OH221172 2.808 5.881 4.320 -0.1608 -0.1300 0.8427 21533TIP3 H121173 2.722 5.852 4.291 0.0204 0.2425 -0.1358 21533TIP3 H221174 2.796 5.909 4.411 -1.3750 1.1434 0.3203 21534TIP3 OH221175 9.546 2.730 1.571 0.2713 -0.0630 0.3375 21534TIP3 H121176 9.588 2.814 1.589 0.7497 -0.1985 -0.1125 21534TIP3 H221177 9.455 2.752 1.549 0.4825 0.3702 -0.1211 21535TIP3 OH221178 8.832 9.829 3.357 0.2447 0.1228 -0.2439 21535TIP3 H121179 8.882 9.844 3.277 -1.5420 2.7718 -0.9917 21535TIP3 H221180 8.781 9.750 3.339 2.6064 -1.5499 -0.1512 21536TIP3 OH221181 1.017 2.371 3.880 -0.1508 -0.8236 -0.0545 21536TIP3 H121182 1.055 2.355 3.967 0.3839 0.0812 -0.1094 21536TIP3 H221183 0.942 2.311 3.875 -0.7330 -0.2716 1.3903 21537TIP3 OH221184 6.710 7.688 9.385 -0.2823 -0.2114 0.5615 21537TIP3 H121185 6.759 7.699 9.467 0.2504 1.6658 0.0324 21537TIP3 H221186 6.776 7.696 9.316 -1.1008 0.8974 -0.1209 21538TIP3 OH221187 9.343 8.724 0.578 -0.5532 0.6229 0.5501 21538TIP3 H121188 9.332 8.783 0.504 -2.0332 0.4812 0.6382 21538TIP3 H221189 9.358 8.638 0.538 -0.1645 0.7470 0.4251 21539TIP3 OH221190 8.199 6.884 4.012 -0.2089 -0.5673 1.1468 21539TIP3 H121191 8.189 6.968 4.056 0.0949 -0.2573 0.6297 21539TIP3 H221192 8.202 6.820 4.083 1.4853 0.0386 1.6731 21540TIP3 OH221193 10.103 10.441 12.945 -0.1595 0.5601 -0.3799 21540TIP3 H121194 10.138 10.524 12.976 -1.2767 1.1412 -0.6115 21540TIP3 H221195 10.065 10.400 13.023 1.6554 -0.4392 0.0375 21541TIP3 OH221196 10.773 0.321 3.721 -0.3815 -0.0611 0.2907 21541TIP3 H121197 10.746 0.237 3.685 -0.2831 0.0153 0.0344 21541TIP3 H221198 10.723 0.330 3.802 -0.2178 -0.4732 0.4415 21542TIP3 OH221199 11.529 9.626 3.130 -0.0646 -0.2077 -0.5483 21542TIP3 H121200 11.593 9.568 3.087 -0.5608 -0.7212 -0.5999 21542TIP3 H221201 11.582 9.679 3.190 0.5293 -0.0153 -1.2323 21543TIP3 OH221202 5.550 1.085 1.691 -0.3542 0.5094 -0.0773 21543TIP3 H121203 5.580 1.060 1.603 -2.8882 -0.1256 -0.8389 21543TIP3 H221204 5.457 1.104 1.680 -1.3590 -1.9655 2.8829 21544TIP3 OH221205 7.372 8.128 3.888 -0.1668 0.0683 0.7027 21544TIP3 H121206 7.333 8.215 3.884 0.2772 0.2705 0.7051 21544TIP3 H221207 7.360 8.092 3.800 -1.0151 -0.1646 0.9067 21545TIP3 OH221208 3.858 2.092 0.716 -0.0079 -0.1283 0.4070 21545TIP3 H121209 3.951 2.080 0.734 0.4296 0.2150 -1.4368 21545TIP3 H221210 3.843 2.043 0.635 -1.4900 -0.3292 0.7671 21546TIP3 OH221211 7.819 3.276 9.818 -0.1910 -0.4799 0.1917 21546TIP3 H121212 7.854 3.325 9.744 -1.7798 -0.3258 -0.5037 21546TIP3 H221213 7.859 3.190 9.812 0.5215 -0.1215 -0.2011 21547TIP3 OH221214 10.886 11.469 8.964 0.4359 0.0260 0.8877 21547TIP3 H121215 10.883 11.379 8.931 -0.2528 -0.0918 1.2428 21547TIP3 H221216 10.909 11.522 8.887 1.4191 -0.5009 0.8016 21548TIP3 OH221217 8.859 7.964 11.442 0.7566 0.7899 -0.2587 21548TIP3 H121218 8.766 7.958 11.465 0.3437 1.4192 -1.6271 21548TIP3 H221219 8.897 7.884 11.476 -0.5279 -0.0365 -0.6855 21549TIP3 OH221220 2.509 3.984 0.594 0.1462 0.0034 0.4105 21549TIP3 H121221 2.427 4.020 0.628 0.0178 -0.9525 1.1686 21549TIP3 H221222 2.529 3.911 0.653 0.7506 -0.7224 -0.6612 21550TIP3 OH221223 9.005 6.304 0.200 0.1000 0.0940 0.6295 21550TIP3 H121224 8.965 6.364 0.137 3.8039 0.4384 -1.6661 21550TIP3 H221225 8.995 6.217 0.160 -0.2812 -0.1265 1.1826 21551TIP3 OH221226 5.214 7.036 2.117 0.2893 0.2141 -0.2385 21551TIP3 H121227 5.141 7.098 2.117 -0.1698 -0.3131 -0.7994 21551TIP3 H221228 5.182 6.961 2.068 0.3525 -1.0817 1.6071 21552TIP3 OH221229 11.688 10.936 0.190 -0.1344 0.9364 0.6222 21552TIP3 H121230 11.707 10.928 0.283 0.2196 -1.3996 0.4040 21552TIP3 H221231 11.595 10.916 0.182 0.1825 -0.5442 0.3395 21553TIP3 OH221232 7.445 8.962 9.363 0.0379 -0.4525 0.3158 21553TIP3 H121233 7.511 9.031 9.353 0.7403 -0.9836 1.1175 21553TIP3 H221234 7.409 8.951 9.275 0.4470 0.4157 0.0263 21554TIP3 OH221235 2.474 0.153 12.611 0.3404 0.5313 0.6541 21554TIP3 H121236 2.540 0.130 12.545 -0.3768 0.0700 0.0762 21554TIP3 H221237 2.522 0.155 12.693 1.0336 -0.0292 0.2779 21555TIP3 OH221238 2.275 9.932 3.474 -0.1160 0.1491 0.2779 21555TIP3 H121239 2.317 9.850 3.448 -0.7027 -0.1781 0.3527 21555TIP3 H221240 2.308 9.948 3.563 2.2228 1.4847 -0.7171 21556TIP3 OH221241 10.759 1.917 12.492 0.0961 0.6498 -0.7025 21556TIP3 H121242 10.730 1.902 12.402 -1.1957 0.5175 -0.2776 21556TIP3 H221243 10.753 1.831 12.534 1.8771 0.4403 -0.7882 21557TIP3 OH221244 11.595 -0.013 4.552 -0.5890 1.0989 0.4751 21557TIP3 H121245 11.581 -0.061 4.633 0.2447 0.5063 0.2791 21557TIP3 H221246 11.572 0.078 4.573 -0.2440 0.9718 1.4107 21558TIP3 OH221247 11.104 8.983 11.510 0.4098 0.6228 -0.0996 21558TIP3 H121248 11.023 8.999 11.557 0.2164 1.2512 -0.6246 21558TIP3 H221249 11.170 9.034 11.557 0.0919 1.7806 -0.8677 21559TIP3 OH221250 6.021 9.795 4.942 -0.1362 -0.3305 0.0895 21559TIP3 H121251 5.983 9.723 4.991 -1.3908 -1.0518 -1.8346 21559TIP3 H221252 5.946 9.843 4.907 0.6785 0.2624 -0.9166 21560TIP3 OH221253 2.663 11.774 1.125 -0.2650 -0.3548 -0.4332 21560TIP3 H121254 2.676 11.710 1.194 -0.6492 -0.1947 -0.2118 21560TIP3 H221255 2.582 11.747 1.082 -0.2457 -0.2164 -0.5582 21561TIP3 OH221256 3.419 8.675 10.515 -0.2492 0.3767 -0.1584 21561TIP3 H121257 3.402 8.671 10.421 1.0737 0.0354 -0.3954 21561TIP3 H221258 3.395 8.589 10.548 0.4621 0.0771 -0.4027 21562TIP3 OH221259 7.019 6.388 4.747 -0.5418 1.0728 0.0555 21562TIP3 H121260 7.050 6.356 4.663 1.1724 -1.0045 1.3815 21562TIP3 H221261 7.073 6.465 4.765 -0.8462 1.4650 -0.6403 21563TIP3 OH221262 10.677 1.500 0.792 0.2747 0.2111 0.2116 21563TIP3 H121263 10.666 1.436 0.721 2.1166 -0.0636 0.1279 21563TIP3 H221264 10.676 1.447 0.872 0.6343 0.2206 0.2223 21564TIP3 OH221265 10.262 6.808 0.119 0.1058 -0.2592 0.4567 21564TIP3 H121266 10.215 6.741 0.069 0.5289 -0.9541 0.9663 21564TIP3 H221267 10.280 6.877 0.055 -2.0339 0.2819 0.3502 21565TIP3 OH221268 1.700 1.948 3.679 0.0886 -0.3389 -0.3192 21565TIP3 H121269 1.784 1.983 3.651 -0.7291 -0.3737 -3.1232 21565TIP3 H221270 1.719 1.857 3.702 1.1950 0.3006 1.5800 21566TIP3 OH221271 8.953 4.569 12.075 0.2676 0.5008 -0.1440 21566TIP3 H121272 8.900 4.492 12.091 -1.9390 1.8846 -0.4510 21566TIP3 H221273 8.942 4.623 12.154 2.2823 0.2997 0.3442 21567TIP3 OH221274 2.514 10.249 2.692 0.2492 0.5197 0.0194 21567TIP3 H121275 2.603 10.214 2.691 0.1592 0.2764 0.1853 21567TIP3 H221276 2.524 10.341 2.669 0.2553 -0.0970 -2.8252 21568TIP3 OH221277 5.843 2.061 4.537 -0.0035 0.3098 -0.1196 21568TIP3 H121278 5.838 2.101 4.451 -0.6656 -0.2163 -0.3392 21568TIP3 H221279 5.787 2.116 4.592 -1.1164 -0.4329 -0.4795 21569TIP3 OH221280 10.116 2.121 10.781 0.4810 -1.0287 -0.3508 21569TIP3 H121281 10.073 2.055 10.834 -0.1104 -1.1720 -0.9880 21569TIP3 H221282 10.137 2.076 10.699 -2.5152 0.2117 -1.9704 21570TIP3 OH221283 8.125 8.618 2.628 0.1281 -0.2331 0.0853 21570TIP3 H121284 8.063 8.667 2.574 -0.5394 0.3296 1.3310 21570TIP3 H221285 8.188 8.683 2.658 2.2274 -1.0008 -2.2612 21571TIP3 OH221286 5.369 9.314 4.213 -0.1788 -0.6337 -0.2246 21571TIP3 H121287 5.378 9.233 4.163 -0.3505 0.6465 -2.4256 21571TIP3 H221288 5.337 9.379 4.150 -0.3017 1.1106 1.5241 21572TIP3 OH221289 7.944 3.150 4.425 -0.0344 -0.4615 -0.2804 21572TIP3 H121290 7.892 3.085 4.379 -0.5058 0.4451 -1.0810 21572TIP3 H221291 7.965 3.110 4.509 -1.1116 -1.2768 -0.3788 21573TIP3 OH221292 2.162 0.097 1.574 -0.0456 -0.1501 -0.0906 21573TIP3 H121293 2.169 0.183 1.616 -0.0275 0.3018 -0.9790 21573TIP3 H221294 2.201 0.110 1.487 0.5602 -1.2394 0.0061 21574TIP3 OH221295 0.964 7.173 12.247 0.2803 -0.4413 -0.1140 21574TIP3 H121296 0.972 7.177 12.343 -1.4478 0.0384 0.0450 21574TIP3 H221297 0.982 7.262 12.217 -1.7252 0.0780 0.0482 21575TIP3 OH221298 9.430 1.374 4.286 -0.1591 0.1764 -0.1625 21575TIP3 H121299 9.487 1.441 4.322 1.2536 -0.3436 -1.3260 21575TIP3 H221300 9.425 1.306 4.354 2.5556 -0.8547 -0.8653 21576TIP3 OH221301 2.614 8.345 0.209 -0.1208 0.0921 0.3273 21576TIP3 H121302 2.633 8.283 0.279 -1.8015 -0.2392 0.5158 21576TIP3 H221303 2.592 8.426 0.253 -1.0120 -0.0692 0.2048 21577TIP3 OH221304 8.307 10.657 2.959 -0.2735 -0.1252 -0.1254 21577TIP3 H121305 8.224 10.684 2.998 -0.0445 -0.1137 0.3562 21577TIP3 H221306 8.283 10.586 2.899 -0.4417 -1.2315 1.1973 21578TIP3 OH221307 7.829 1.173 2.959 0.1250 -0.1812 -0.6867 21578TIP3 H121308 7.801 1.259 2.928 2.0493 0.9095 0.3459 21578TIP3 H221309 7.876 1.192 3.041 -1.7259 -2.5337 1.0409 21579TIP3 OH221310 11.384 3.606 10.838 -0.7685 -0.4401 0.3313 21579TIP3 H121311 11.364 3.512 10.842 0.4058 -0.8012 -1.2975 21579TIP3 H221312 11.324 3.640 10.772 -2.8009 0.4739 2.5202 21580TIP3 OH221313 5.611 4.659 2.726 0.1669 -0.4497 0.3903 21580TIP3 H121314 5.698 4.676 2.690 -0.2106 -1.2448 -0.9381 21580TIP3 H221315 5.551 4.710 2.672 -0.4623 -2.0586 -0.4988 21581TIP3 OH221316 8.380 3.225 3.236 -0.3506 -0.1973 -0.0935 21581TIP3 H121317 8.440 3.200 3.307 -1.9971 -0.0233 1.4259 21581TIP3 H221318 8.383 3.152 3.175 -0.1768 -1.1303 1.0093 21582TIP3 OH221319 11.278 11.518 3.965 0.2065 -0.0884 -0.4752 21582TIP3 H121320 11.363 11.477 3.984 0.4254 0.1607 -0.9117 21582TIP3 H221321 11.294 11.612 3.978 -0.2823 -0.1183 0.4830 21583TIP3 OH221322 7.542 9.487 2.305 -0.2466 0.2116 -0.4333 21583TIP3 H121323 7.542 9.573 2.265 0.6285 0.4124 -0.0294 21583TIP3 H221324 7.561 9.427 2.233 -0.8161 0.3603 -0.7067 21584TIP3 OH221325 3.889 10.964 0.735 -0.6629 0.3360 -0.0775 21584TIP3 H121326 3.877 11.006 0.650 -0.1701 0.4984 -0.0682 21584TIP3 H221327 3.819 11.001 0.789 -0.8894 0.3384 -0.3685 21585TIP3 OH221328 10.695 11.597 3.804 0.1593 -0.5785 0.2208 21585TIP3 H121329 10.742 11.648 3.738 -0.7335 0.3244 0.2546 21585TIP3 H221330 10.610 11.642 3.813 -0.4773 -1.8110 0.5836 21586TIP3 OH221331 11.250 6.507 4.494 0.1127 -0.1706 0.1063 21586TIP3 H121332 11.224 6.583 4.545 1.2835 -0.1130 0.6337 21586TIP3 H221333 11.272 6.542 4.407 0.0936 0.0113 0.1751 21587TIP3 OH221334 5.861 3.401 9.091 0.2611 0.4240 -0.4728 21587TIP3 H121335 5.913 3.369 9.018 2.3930 1.4392 0.5393 21587TIP3 H221336 5.796 3.459 9.050 -0.3174 -1.0418 -1.7680 21588TIP3 OH221337 3.652 1.401 3.130 0.5232 0.1857 0.1637 21588TIP3 H121338 3.670 1.476 3.186 0.7804 -0.8067 1.4745 21588TIP3 H221339 3.681 1.326 3.182 -0.2338 -0.8560 -0.8799 21589TIP3 OH221340 8.496 7.199 10.788 0.0897 0.3761 -0.2629 21589TIP3 H121341 8.551 7.224 10.862 -0.7319 -0.8230 0.7981 21589TIP3 H221342 8.514 7.265 10.721 -0.6076 2.7020 1.6854 21590TIP3 OH221343 11.626 7.301 0.647 0.5468 -0.1750 -0.1891 21590TIP3 H121344 11.619 7.349 0.730 0.3850 0.6912 -0.6894 21590TIP3 H221345 11.720 7.297 0.630 0.5417 3.2010 -1.9133 21591TIP3 OH221346 11.091 1.727 9.495 -0.1218 0.3011 0.2194 21591TIP3 H121347 11.062 1.710 9.405 -2.0169 0.2361 0.7900 21591TIP3 H221348 11.166 1.786 9.485 -0.1420 0.1139 -1.3957 21592TIP3 OH221349 1.826 10.155 3.889 0.0893 -0.1084 -0.5963 21592TIP3 H121350 1.768 10.101 3.835 -1.2359 0.7453 -0.0620 21592TIP3 H221351 1.911 10.110 3.885 -1.0178 -2.3772 0.0471 21593TIP3 OH221352 0.316 6.463 8.928 0.5268 0.7598 -0.0015 21593TIP3 H121353 0.382 6.500 8.986 1.4018 -1.8092 0.8011 21593TIP3 H221354 0.364 6.436 8.850 0.2329 0.0032 0.0611 21594TIP3 OH221355 6.198 5.452 1.794 -0.4458 -0.1564 0.7874 21594TIP3 H121356 6.251 5.488 1.865 -1.4127 1.1746 0.8695 21594TIP3 H221357 6.240 5.482 1.714 -2.0341 2.5483 0.8439 21595TIP3 OH221358 5.589 3.573 5.171 -0.0274 -0.0247 0.0425 21595TIP3 H121359 5.658 3.510 5.194 0.7391 0.9589 0.5023 21595TIP3 H221360 5.620 3.616 5.091 -1.0074 -0.8877 -0.8366 21596TIP3 OH221361 6.539 7.071 9.120 -0.4480 -0.4408 -0.5013 21596TIP3 H121362 6.446 7.059 9.136 -0.3485 -0.1587 0.3267 21596TIP3 H221363 6.571 7.121 9.195 0.5485 -1.3300 -0.3050 21597TIP3 OH221364 6.200 9.603 9.602 0.3033 0.6386 0.7508 21597TIP3 H121365 6.169 9.542 9.535 0.8095 1.9489 -0.7560 21597TIP3 H221366 6.254 9.549 9.660 -1.5095 -0.8674 1.1291 21598TIP3 OH221367 10.780 10.462 2.949 -0.0405 -0.1296 -0.0991 21598TIP3 H121368 10.871 10.442 2.929 0.1669 0.8076 -0.1514 21598TIP3 H221369 10.769 10.441 3.042 0.9267 2.0367 0.5704 21599TIP3 OH221370 9.921 6.819 3.529 0.9810 0.7197 0.0142 21599TIP3 H121371 10.010 6.810 3.562 1.0034 -1.1669 -0.4828 21599TIP3 H221372 9.870 6.847 3.605 1.4869 -1.0204 1.0390 21600TIP3 OH221373 8.023 9.592 1.017 0.2995 -0.1231 0.8187 21600TIP3 H121374 8.035 9.686 1.006 0.6944 -0.2881 -0.2352 21600TIP3 H221375 7.994 9.560 0.931 2.5530 -1.3167 0.4072 21601TIP3 OH221376 7.098 10.912 0.863 -0.5146 0.7439 -0.0205 21601TIP3 H121377 7.056 10.826 0.863 -0.7568 0.8532 -0.5560 21601TIP3 H221378 7.079 10.947 0.776 2.8627 -0.2525 -1.2942 21602TIP3 OH221379 3.564 8.649 12.936 0.1868 -0.1514 -0.4085 21602TIP3 H121380 3.474 8.669 12.964 -0.0409 0.7972 -1.7046 21602TIP3 H221381 3.558 8.561 12.899 0.1696 -0.7831 1.0211 21603TIP3 OH221382 5.818 11.443 11.895 0.0093 -0.2368 -0.2237 21603TIP3 H121383 5.812 11.469 11.987 2.5912 -0.0071 -0.0674 21603TIP3 H221384 5.759 11.503 11.849 -1.9023 -0.8314 1.3035 21604TIP3 OH221385 3.558 0.284 0.416 0.2431 0.7008 0.5318 21604TIP3 H121386 3.472 0.263 0.452 -0.2223 0.0749 -0.8647 21604TIP3 H221387 3.541 0.347 0.346 0.9727 0.9099 0.5277 21605TIP3 OH221388 6.331 5.685 10.647 -0.1809 0.0720 0.7743 21605TIP3 H121389 6.325 5.772 10.608 1.5942 1.2127 2.8336 21605TIP3 H221390 6.288 5.693 10.732 1.4399 -0.5639 1.6996 21606TIP3 OH221391 2.091 7.285 0.775 0.0219 -0.2978 -0.5030 21606TIP3 H121392 2.051 7.340 0.707 0.1575 -1.6133 -1.6940 21606TIP3 H221393 2.049 7.200 0.764 -2.1726 0.1052 3.0332 21607TIP3 OH221394 1.217 11.377 3.538 0.1878 0.2209 -0.3713 21607TIP3 H121395 1.176 11.316 3.477 2.0178 -0.4478 -1.0227 21607TIP3 H221396 1.295 11.330 3.570 0.7478 1.5931 0.3783 21608TIP3 OH221397 1.853 2.978 1.287 -0.2045 -0.1735 -0.2444 21608TIP3 H121398 1.895 2.919 1.350 0.1227 1.0606 0.7263 21608TIP3 H221399 1.763 2.944 1.280 0.0230 -0.8933 0.1482 21609TIP3 OH221400 11.689 5.296 10.976 0.0016 0.6816 0.2575 21609TIP3 H121401 11.629 5.246 10.921 -1.2912 1.8988 0.4785 21609TIP3 H221402 11.695 5.382 10.934 -0.1202 1.2694 1.3847 21610TIP3 OH221403 1.488 1.798 11.038 -0.1528 -0.2820 -0.0451 21610TIP3 H121404 1.435 1.814 11.116 -0.7169 -1.6410 -0.1132 21610TIP3 H221405 1.542 1.876 11.029 -1.1386 0.5366 0.8462 21611TIP3 OH221406 3.981 10.389 2.916 -0.0710 -0.3086 0.2697 21611TIP3 H121407 4.049 10.423 2.857 -0.3329 -1.7286 -0.9199 21611TIP3 H221408 4.009 10.416 3.003 0.3542 1.8356 -0.4755 21612TIP3 OH221409 11.079 5.058 9.884 -0.4307 0.1557 -0.5415 21612TIP3 H121410 11.048 5.122 9.948 -1.1620 -0.2180 -0.5173 21612TIP3 H221411 11.100 5.110 9.806 -2.4099 0.2751 -1.0274 21613TIP3 OH221412 1.461 0.997 3.541 0.0311 -0.5328 -0.4552 21613TIP3 H121413 1.418 1.034 3.618 -1.2690 -0.5564 -1.1483 21613TIP3 H221414 1.547 1.039 3.539 -0.5278 0.6653 0.1114 21614TIP3 OH221415 11.121 2.598 11.342 0.0849 -0.1411 0.1351 21614TIP3 H121416 11.145 2.535 11.274 0.8208 0.6694 -0.3894 21614TIP3 H221417 11.193 2.662 11.341 1.5183 -1.4830 3.4825 21615TIP3 OH221418 0.617 11.738 0.913 0.1765 0.2553 -0.3684 21615TIP3 H121419 0.525 11.738 0.939 0.2500 -1.4097 0.0662 21615TIP3 H221420 0.628 11.656 0.864 0.6555 2.0678 -3.5555 21616TIP3 OH221421 9.512 7.041 8.919 -0.5746 -0.2813 -0.1459 21616TIP3 H121422 9.501 7.135 8.911 0.2884 -0.0202 1.4495 21616TIP3 H221423 9.502 7.023 9.012 0.1990 -1.6457 -0.3017 21617TIP3 OH221424 5.155 8.958 9.486 -0.0041 0.3788 0.3559 21617TIP3 H121425 5.188 9.001 9.566 -2.6415 0.1383 1.6621 21617TIP3 H221426 5.081 9.012 9.459 -0.5578 -0.8457 -0.6263 21618TIP3 OH221427 8.184 6.863 2.359 0.0239 -0.2063 -0.4041 21618TIP3 H121428 8.141 6.938 2.318 1.2023 1.0590 0.5928 21618TIP3 H221429 8.120 6.831 2.424 -0.2400 0.3346 -0.3920 21619TIP3 OH221430 0.179 3.701 0.929 0.0939 0.4301 -0.1991 21619TIP3 H121431 0.261 3.743 0.904 -0.0970 0.4887 -0.7600 21619TIP3 H221432 0.117 3.774 0.941 -0.0512 0.3531 -0.4630 21620TIP3 OH221433 2.289 5.944 3.991 0.0957 -0.1186 0.1236 21620TIP3 H121434 2.259 5.889 3.919 1.2016 -0.2898 -0.2336 21620TIP3 H221435 2.305 5.883 4.063 -0.6485 0.0049 0.3987 21621TIP3 OH221436 0.709 2.746 1.652 -0.1276 -0.0830 -0.0075 21621TIP3 H121437 0.681 2.666 1.608 -0.0513 0.0512 -0.3024 21621TIP3 H221438 0.781 2.719 1.708 -0.2186 -0.2539 0.0266 21622TIP3 OH221439 6.562 5.817 4.418 0.2212 0.3648 0.3533 21622TIP3 H121440 6.650 5.787 4.397 -0.1933 -1.2209 0.7679 21622TIP3 H221441 6.561 5.825 4.513 0.0102 0.7144 0.3256 21623TIP3 OH221442 8.892 8.361 2.104 0.2056 0.1444 0.0622 21623TIP3 H121443 8.868 8.427 2.039 -1.5999 0.0417 0.5721 21623TIP3 H221444 8.863 8.278 2.067 -0.0028 -0.0240 0.5870 21624TIP3 OH221445 1.649 4.689 1.248 0.2892 0.0685 0.0116 21624TIP3 H121446 1.636 4.784 1.247 -0.8803 -0.0754 0.4288 21624TIP3 H221447 1.696 4.671 1.166 -1.0908 0.8078 -0.9814 21625TIP3 OH221448 5.150 5.704 4.159 -0.2100 -0.3656 -0.5289 21625TIP3 H121449 5.236 5.744 4.144 0.0626 -0.9291 -0.4567 21625TIP3 H221450 5.089 5.766 4.119 0.2884 -0.3395 -1.2725 21626TIP3 OH221451 1.788 9.493 11.343 0.3807 0.2017 -0.4951 21626TIP3 H121452 1.805 9.478 11.436 -0.6609 -0.7930 -0.4381 21626TIP3 H221453 1.698 9.524 11.340 0.2778 -0.1543 -1.1981 21627TIP3 OH221454 0.919 0.106 1.315 0.4821 -0.2378 -0.0657 21627TIP3 H121455 0.990 0.041 1.310 -0.4466 -1.2590 -0.2438 21627TIP3 H221456 0.876 0.086 1.398 -0.6460 -0.7498 -0.7560 21628TIP3 OH221457 6.609 11.288 4.312 0.0871 -0.1013 0.1348 21628TIP3 H121458 6.699 11.317 4.332 0.5904 -0.5496 -1.3939 21628TIP3 H221459 6.617 11.194 4.295 -0.1264 0.3303 -2.8263 21629TIP3 OH221460 4.262 6.383 3.023 -0.2117 0.2088 0.2520 21629TIP3 H121461 4.177 6.380 2.979 -0.9209 -0.9546 1.6354 21629TIP3 H221462 4.325 6.358 2.955 -0.6437 3.1481 -1.3831 21630TIP3 OH221463 6.867 8.301 13.056 -0.1185 -0.4763 -0.8276 21630TIP3 H121464 6.920 8.243 13.111 -0.4203 0.2236 0.2328 21630TIP3 H221465 6.895 8.389 13.080 -0.7938 -0.1335 -1.2660 21631TIP3 OH221466 10.731 9.802 0.095 -0.0971 1.0686 0.4312 21631TIP3 H121467 10.735 9.861 0.170 0.7013 2.0178 -0.3316 21631TIP3 H221468 10.812 9.752 0.098 -0.6518 0.1636 0.9230 21632TIP3 OH221469 11.265 8.285 1.462 -0.4125 -0.2774 -0.0157 21632TIP3 H121470 11.306 8.267 1.378 0.0155 -0.8908 0.3185 21632TIP3 H221471 11.335 8.321 1.516 -0.7984 0.5542 -0.0637 21633TIP3 OH221472 1.264 5.038 10.399 -0.2307 -0.0993 0.4536 21633TIP3 H121473 1.273 5.086 10.481 -1.2256 -0.5817 0.8642 21633TIP3 H221474 1.337 5.068 10.345 0.2450 0.4666 1.3917 21634TIP3 OH221475 2.722 11.206 4.195 0.3939 -0.3987 0.4595 21634TIP3 H121476 2.713 11.294 4.158 -3.0649 -1.0561 -0.5682 21634TIP3 H221477 2.740 11.149 4.120 1.2943 -0.7808 0.9450 21635TIP3 OH221478 5.382 4.406 10.022 0.0610 0.0268 -0.3975 21635TIP3 H121479 5.367 4.446 9.937 -0.8324 1.7130 0.4913 21635TIP3 H221480 5.305 4.350 10.037 1.4926 -2.4933 -1.8094 21636TIP3 OH221481 5.794 10.622 9.833 0.0259 0.1899 -0.4053 21636TIP3 H121482 5.767 10.614 9.924 -0.0158 0.0093 -0.4321 21636TIP3 H221483 5.712 10.638 9.785 -0.4465 -2.8012 -0.7970 21637TIP3 OH221484 5.090 7.073 10.020 -0.0640 -0.2091 0.0301 21637TIP3 H121485 5.076 6.979 10.003 -1.4110 0.0190 -0.2645 21637TIP3 H221486 5.082 7.081 10.115 0.9742 -0.5142 0.1587 21638TIP3 OH221487 6.787 11.578 11.132 -0.1888 0.1937 0.4957 21638TIP3 H121488 6.715 11.541 11.184 0.5645 -0.8270 0.8317 21638TIP3 H221489 6.854 11.600 11.196 0.2150 0.1706 0.0833 21639TIP3 OH221490 7.974 2.848 4.364 -0.2109 -0.0959 -0.2342 21639TIP3 H121491 7.902 2.803 4.319 0.2624 -0.4447 -0.6564 21639TIP3 H221492 7.972 2.812 4.453 -1.0218 0.4444 -0.0230 21640TIP3 OH221493 1.079 1.794 9.828 -0.6018 0.9300 -0.5126 21640TIP3 H121494 1.021 1.780 9.904 -0.2218 2.2703 0.0528 21640TIP3 H221495 1.140 1.720 9.831 -1.6667 0.0278 -0.5468 21641TIP3 OH221496 7.449 6.907 12.768 -0.0710 0.0472 0.3956 21641TIP3 H121497 7.361 6.873 12.753 0.5336 -1.5632 0.2875 21641TIP3 H221498 7.485 6.920 12.680 0.8878 -2.3997 0.3370 21642TIP3 OH221499 2.848 7.245 0.820 0.1596 -0.3240 0.2415 21642TIP3 H121500 2.932 7.244 0.867 0.3253 0.7434 -0.0159 21642TIP3 H221501 2.812 7.157 0.834 2.3559 -1.6220 -1.5516 21643TIP3 OH221502 9.803 4.181 0.735 -0.3513 -0.2642 0.3593 21643TIP3 H121503 9.711 4.169 0.760 -0.5417 1.0277 0.3443 21643TIP3 H221504 9.837 4.092 0.726 -0.9911 -0.8233 2.6281 21644TIP3 OH221505 4.352 2.810 12.977 -0.3895 0.2790 0.2693 21644TIP3 H121506 4.394 2.895 12.994 -0.0799 0.2605 -0.3675 21644TIP3 H221507 4.412 2.766 12.917 1.0160 -1.6330 2.8681 21645TIP3 OH221508 2.725 10.647 2.783 -0.3344 0.6201 -0.3644 21645TIP3 H121509 2.744 10.639 2.876 -0.4141 0.6731 -0.3437 21645TIP3 H221510 2.630 10.651 2.778 -0.4030 -0.6619 -0.5398 21646TIP3 OH221511 4.433 7.757 12.118 0.0692 -0.5042 -0.5125 21646TIP3 H121512 4.345 7.718 12.113 0.5900 -1.6143 -1.3626 21646TIP3 H221513 4.436 7.818 12.043 -0.2883 0.2531 0.0688 21647TIP3 OH221514 4.716 5.365 12.996 -0.1207 0.0769 -0.4095 21647TIP3 H121515 4.766 5.318 13.063 1.2805 3.1473 0.8849 21647TIP3 H221516 4.718 5.307 12.920 -0.5894 -2.9610 1.6899 21648TIP3 OH221517 7.574 7.973 12.176 0.5967 0.9516 0.5161 21648TIP3 H121518 7.647 8.022 12.139 0.7348 -0.7863 -1.7254 21648TIP3 H221519 7.497 8.005 12.129 0.3385 0.7573 0.8040 21649TIP3 OH221520 2.624 8.044 1.584 -0.3892 0.3008 -0.2616 21649TIP3 H121521 2.667 7.960 1.601 1.4067 1.5127 1.6924 21649TIP3 H221522 2.533 8.029 1.608 0.3726 -0.4956 2.5830 21650TIP3 OH221523 11.281 2.586 0.442 0.3755 -0.1943 -0.0971 21650TIP3 H121524 11.265 2.680 0.451 -1.1378 -0.4338 0.1019 21650TIP3 H221525 11.247 2.564 0.356 -0.5171 -0.7602 0.3779 21651TIP3 OH221526 2.127 10.526 2.273 -0.9329 -0.4158 -0.0167 21651TIP3 H121527 2.060 10.495 2.212 1.2128 -0.6990 -2.3703 21651TIP3 H221528 2.195 10.564 2.217 -0.3233 2.4065 2.4030 21652TIP3 OH221529 9.808 7.750 11.376 -0.4135 0.0981 0.2964 21652TIP3 H121530 9.867 7.688 11.334 -1.7027 -0.0688 -1.3623 21652TIP3 H221531 9.740 7.695 11.416 -1.0372 0.3648 -0.3636 21653TIP3 OH221532 6.725 3.808 3.511 0.2101 -0.7013 -0.0308 21653TIP3 H121533 6.734 3.748 3.585 1.2562 -0.8006 -0.2251 21653TIP3 H221534 6.640 3.850 3.525 0.3644 -0.7606 1.1965 21654TIP3 OH221535 5.177 0.414 9.466 -0.6812 -0.0294 0.3228 21654TIP3 H121536 5.112 0.367 9.520 0.9825 -0.8220 1.7698 21654TIP3 H221537 5.261 0.387 9.503 0.6222 -0.8291 -2.8919 21655TIP3 OH221538 8.524 8.453 11.015 0.2723 -0.2592 0.0945 21655TIP3 H121539 8.544 8.364 11.045 -0.0643 -0.6573 -0.8508 21655TIP3 H221540 8.479 8.441 10.932 0.7350 0.8179 -0.3260 21656TIP3 OH221541 2.451 6.513 2.453 -0.2069 0.2437 0.1140 21656TIP3 H121542 2.487 6.479 2.371 -0.9546 0.5984 -0.3733 21656TIP3 H221543 2.512 6.483 2.520 0.6944 0.3679 -0.6237 21657TIP3 OH221544 3.576 4.492 5.354 -0.4900 0.4548 -0.2411 21657TIP3 H121545 3.592 4.545 5.276 -3.4176 -0.1383 -1.3707 21657TIP3 H221546 3.526 4.550 5.412 0.4991 0.4436 0.6622 21658TIP3 OH221547 5.647 5.529 12.893 0.1966 0.0283 0.2845 21658TIP3 H121548 5.657 5.453 12.836 1.7934 1.2883 -1.2730 21658TIP3 H221549 5.728 5.533 12.943 0.2582 0.8370 0.1438 21659TIP3 OH221550 3.555 6.665 2.025 -0.1630 0.4488 -0.0770 21659TIP3 H121551 3.527 6.582 1.987 -0.1371 -0.0609 0.9704 21659TIP3 H221552 3.510 6.731 1.973 -1.1272 -0.2645 -0.1820 21660TIP3 OH221553 6.925 11.539 9.796 -0.4302 0.0891 -0.4625 21660TIP3 H121554 6.873 11.564 9.872 -1.5005 -1.8495 -0.4849 21660TIP3 H221555 6.876 11.574 9.721 -0.1470 0.7455 -0.3471 21661TIP3 OH221556 9.016 11.731 1.818 0.2696 0.2594 -0.2378 21661TIP3 H121557 9.063 11.655 1.854 -0.2794 -0.6956 -1.4440 21661TIP3 H221558 9.079 11.802 1.820 0.6436 -0.0856 1.3975 21662TIP3 OH221559 3.859 11.567 9.225 0.0126 0.7580 -0.3833 21662TIP3 H121560 3.861 11.472 9.237 0.6059 0.8447 0.2517 21662TIP3 H221561 3.791 11.597 9.286 -0.6430 0.6894 -1.0569 21663TIP3 OH221562 4.010 5.898 4.930 0.0107 0.6406 0.3846 21663TIP3 H121563 4.081 5.890 4.866 -0.3716 0.8580 -0.0742 21663TIP3 H221564 3.952 5.825 4.912 -0.8036 1.4561 -0.4240 21664TIP3 OH221565 9.088 1.405 0.007 0.1358 0.6458 -0.0629 21664TIP3 H121566 9.119 1.488 0.045 0.2558 0.6166 -0.0965 21664TIP3 H221567 9.144 1.338 0.045 -0.5034 0.4797 0.6119 21665TIP3 OH221568 2.969 8.425 9.978 0.7936 -0.2157 -0.1003 21665TIP3 H121569 3.032 8.375 10.030 -0.3448 1.1390 2.7807 21665TIP3 H221570 3.010 8.511 9.967 0.5017 -0.1088 -0.3700 21666TIP3 OH221571 0.217 4.133 11.257 -0.1353 -0.1168 -0.0828 21666TIP3 H121572 0.214 4.195 11.330 -0.1443 0.2013 -0.3533 21666TIP3 H221573 0.298 4.084 11.271 0.4018 0.6447 -0.4230 21667TIP3 OH221574 3.370 0.619 1.558 0.1879 0.3968 -0.8455 21667TIP3 H121575 3.414 0.574 1.630 -1.4892 -0.2732 -0.1903 21667TIP3 H221576 3.441 0.640 1.497 1.9801 2.6432 1.7484 21668TIP3 OH221577 6.935 6.635 2.266 0.2870 0.2694 -0.4681 21668TIP3 H121578 6.845 6.643 2.234 0.2925 -0.2025 -0.6121 21668TIP3 H221579 6.970 6.559 2.219 1.3194 1.4596 -1.7021 21669TIP3 OH221580 1.929 11.695 1.962 0.6188 -0.0736 -0.1207 21669TIP3 H121581 1.947 11.650 2.044 -1.3097 -0.7386 0.0023 21669TIP3 H221582 1.993 11.660 1.900 -0.0955 -2.1805 0.2597 21670TIP3 OH221583 6.992 3.723 4.751 0.2185 0.4459 -0.5591 21670TIP3 H121584 7.059 3.720 4.682 1.4347 -3.4519 0.5172 21670TIP3 H221585 7.042 3.722 4.832 -1.1453 -0.5810 0.3085 21671TIP3 OH221586 5.607 0.083 11.508 -0.2253 -0.2012 -0.1527 21671TIP3 H121587 5.547 0.153 11.536 0.0246 -0.0172 -0.0751 21671TIP3 H221588 5.687 0.128 11.481 0.7725 -0.5506 1.9777 21672TIP3 OH221589 10.217 1.972 3.755 -0.1131 -0.1377 0.1319 21672TIP3 H121590 10.142 1.997 3.809 -0.9551 1.6344 -1.7550 21672TIP3 H221591 10.180 1.931 3.678 0.9154 -0.0428 -0.4349 21673TIP3 OH221592 10.767 11.280 12.141 -0.3464 -0.1480 0.7927 21673TIP3 H121593 10.748 11.362 12.186 -1.3643 -0.4352 0.9240 21673TIP3 H221594 10.685 11.258 12.096 0.2113 -0.6027 -0.0321 21674TIP3 OH221595 10.316 3.760 9.546 0.3563 0.3890 -0.7064 21674TIP3 H121596 10.312 3.692 9.613 0.0917 0.0379 -1.0715 21674TIP3 H221597 10.282 3.838 9.589 -0.8661 -0.1010 -0.7486 21675TIP3 OH221598 8.374 4.879 9.311 0.3241 0.0165 0.1983 21675TIP3 H121599 8.361 4.917 9.224 -0.5128 -0.2442 0.2013 21675TIP3 H221600 8.324 4.936 9.370 0.3458 -0.1861 0.4144 21676TIP3 OH221601 10.136 7.977 11.941 0.3110 -0.3294 -0.3289 21676TIP3 H121602 10.077 8.038 11.985 0.1811 -0.9643 0.3963 21676TIP3 H221603 10.081 7.932 11.876 -0.2832 -1.6617 1.0502 21677TIP3 OH221604 6.452 3.011 9.483 0.2981 -0.7598 0.5225 21677TIP3 H121605 6.464 2.957 9.405 -1.6763 -0.6282 0.0837 21677TIP3 H221606 6.539 3.015 9.523 1.0647 -1.9370 -0.9373 21678TIP3 OH221607 5.648 4.441 4.099 -0.6295 0.8512 0.2130 21678TIP3 H121608 5.742 4.460 4.104 0.2915 -1.9757 -2.7386 21678TIP3 H221609 5.632 4.424 4.006 -3.9116 0.4316 0.7429 21679TIP3 OH221610 0.868 5.395 11.456 -0.5672 -0.3476 0.2218 21679TIP3 H121611 0.831 5.335 11.391 -0.2430 -0.7741 0.4291 21679TIP3 H221612 0.962 5.385 11.447 -0.4297 1.5964 -1.1077 21680TIP3 OH221613 2.875 7.508 0.260 0.2327 -0.5152 0.4879 21680TIP3 H121614 2.801 7.521 0.319 0.8542 1.6523 0.8724 21680TIP3 H221615 2.949 7.490 0.318 0.7350 1.0708 0.3776 21681TIP3 OH221616 2.320 6.490 10.362 0.0018 0.2181 -0.8545 21681TIP3 H121617 2.339 6.490 10.268 1.8062 1.0763 -0.5431 21681TIP3 H221618 2.350 6.404 10.392 -0.4488 -0.0050 -1.0410 21682TIP3 OH221619 8.592 5.680 10.797 -0.1529 -0.1871 0.2216 21682TIP3 H121620 8.515 5.623 10.790 -0.0349 -0.3152 -0.0192 21682TIP3 H221621 8.619 5.695 10.707 0.9747 -1.3177 0.3434 21683TIP3 OH221622 9.533 6.293 11.681 0.0618 -0.1159 0.4309 21683TIP3 H121623 9.512 6.244 11.602 1.3307 -0.2225 0.1338 21683TIP3 H221624 9.470 6.262 11.746 -0.0161 -1.1649 -0.1216 21684TIP3 OH221625 10.184 2.769 1.569 0.3829 -0.4587 0.9510 21684TIP3 H121626 10.267 2.729 1.591 1.7534 0.4249 -2.0633 21684TIP3 H221627 10.207 2.850 1.522 -2.2026 0.9225 1.8003 21685TIP3 OH221628 4.021 8.315 11.817 -0.1491 -0.1763 0.1860 21685TIP3 H121629 3.932 8.337 11.790 -0.9873 -1.6605 1.5993 21685TIP3 H221630 4.024 8.336 11.910 -0.3787 -3.8360 1.1583 21686TIP3 OH221631 6.313 10.237 8.658 -0.4314 -0.4076 -0.5666 21686TIP3 H121632 6.384 10.182 8.626 0.7176 -0.7739 2.3315 21686TIP3 H221633 6.348 10.326 8.653 -0.5523 -0.3811 -1.0002 21687TIP3 OH221634 4.018 1.488 12.052 -0.3203 -0.0138 -0.3661 21687TIP3 H121635 4.030 1.400 12.015 -0.5671 -0.4131 0.4632 21687TIP3 H221636 4.019 1.474 12.147 -0.7126 0.8386 -0.2252 21688TIP3 OH221637 7.513 9.441 11.537 0.1491 -0.0264 0.4682 21688TIP3 H121638 7.592 9.397 11.569 0.8734 -0.4970 -1.8119 21688TIP3 H221639 7.454 9.370 11.515 0.4087 0.1750 -0.9773 21689TIP3 OH221640 10.211 6.625 3.847 -0.4451 -0.1811 0.0983 21689TIP3 H121641 10.192 6.686 3.776 -0.6282 0.1929 0.4607 21689TIP3 H221642 10.306 6.614 3.844 -0.5711 -1.1850 -1.0168 21690TIP3 OH221643 9.194 6.970 1.706 -0.9095 -0.0607 -0.3861 21690TIP3 H121644 9.142 6.953 1.784 1.3759 -0.0443 1.2451 21690TIP3 H221645 9.225 7.060 1.716 -0.1022 -0.2578 -0.9936 21691TIP3 OH221646 4.291 3.423 10.520 -0.1941 -0.1218 -0.6622 21691TIP3 H121647 4.236 3.425 10.442 -0.9501 -1.9010 -0.2088 21691TIP3 H221648 4.309 3.516 10.539 0.5899 0.3609 -3.3028 21692TIP3 OH221649 2.255 6.098 1.774 -0.3936 0.0794 -0.3716 21692TIP3 H121650 2.190 6.069 1.711 1.2722 2.6587 -3.5628 21692TIP3 H221651 2.319 6.027 1.778 -0.8915 -0.4111 -1.0566 21693TIP3 OH221652 8.043 4.150 1.837 0.1551 0.1792 0.3795 21693TIP3 H121653 8.059 4.244 1.832 -0.8954 0.4731 1.8620 21693TIP3 H221654 8.019 4.134 1.929 -1.4612 -1.2215 -0.2204 21694TIP3 OH221655 1.609 1.679 3.111 0.4892 -0.4862 0.3038 21694TIP3 H121656 1.549 1.683 3.186 -0.3105 -0.9741 -0.2981 21694TIP3 H221657 1.559 1.718 3.039 1.7823 1.3867 0.3321 21695TIP3 OH221658 7.961 11.601 2.094 0.3367 -0.0645 0.0463 21695TIP3 H121659 7.964 11.689 2.055 -1.6866 -0.2708 -0.7028 21695TIP3 H221660 8.052 11.575 2.101 0.9079 1.3058 -1.5791 21696TIP3 OH221661 6.706 8.594 2.436 0.0890 0.4349 0.1543 21696TIP3 H121662 6.729 8.605 2.528 -0.7832 -0.0042 0.4322 21696TIP3 H221663 6.776 8.538 2.400 0.2351 0.3098 0.6278 21697TIP3 OH221664 9.948 10.869 9.794 0.0053 -0.0684 -0.6775 21697TIP3 H121665 9.976 10.816 9.869 -0.7321 -0.0055 -0.3511 21697TIP3 H221666 10.025 10.871 9.737 0.2619 -0.9362 -0.3892 21698TIP3 OH221667 2.931 3.754 2.886 -0.2059 0.1065 0.5270 21698TIP3 H121668 2.869 3.702 2.835 -0.5520 0.7218 0.3011 21698TIP3 H221669 2.878 3.826 2.921 0.0094 -0.3347 1.8098 21699TIP3 OH221670 7.125 11.722 0.336 0.0107 0.4319 -0.2772 21699TIP3 H121671 7.081 11.790 0.387 0.1071 0.3838 -0.1330 21699TIP3 H221672 7.142 11.763 0.251 -2.7259 -0.3478 -1.3122 21700TIP3 OH221673 0.229 8.664 0.976 0.0123 -0.0000 0.0966 21700TIP3 H121674 0.246 8.571 0.965 0.1051 0.3199 -3.5822 21700TIP3 H221675 0.183 8.670 1.060 -1.2721 -3.5213 -0.1921 21701TIP3 OH221676 11.260 6.298 11.439 -0.2456 0.4341 -0.6292 21701TIP3 H121677 11.259 6.346 11.521 -0.3428 -1.4269 0.5199 21701TIP3 H221678 11.171 6.305 11.405 -0.0051 1.8714 -1.0046 21702TIP3 OH221679 4.890 9.577 11.536 -0.1043 0.1951 -0.1126 21702TIP3 H121680 4.918 9.584 11.628 -2.6984 -2.6897 1.1040 21702TIP3 H221681 4.933 9.499 11.504 -2.2148 -1.0957 0.0238 21703TIP3 OH221682 0.956 10.178 11.499 0.2451 -0.5179 0.4068 21703TIP3 H121683 0.941 10.272 11.514 0.1124 0.1479 -3.0475 21703TIP3 H221684 1.047 10.173 11.469 0.0527 -1.3952 -0.0657 21704TIP3 OH221685 3.870 0.420 12.945 0.2504 -0.0976 -0.4771 21704TIP3 H121686 3.888 0.327 12.931 1.3733 0.3587 -2.4390 21704TIP3 H221687 3.819 0.423 13.026 -0.0744 -2.4327 -0.5400 21705TIP3 OH221688 5.501 4.421 1.122 -0.7369 -0.1885 -0.2018 21705TIP3 H121689 5.507 4.516 1.125 -0.2690 -0.2262 1.0841 21705TIP3 H221690 5.422 4.403 1.072 -1.0470 0.8818 -0.1243 21706TIP3 OH221691 7.666 11.803 9.390 0.2522 0.0457 0.1241 21706TIP3 H121692 7.574 11.786 9.410 0.2702 1.5597 1.7736 21706TIP3 H221693 7.690 11.736 9.326 -1.9072 -0.5559 -0.1239 21707TIP3 OH221694 0.957 0.833 10.048 -0.4600 -0.1248 -0.9215 21707TIP3 H121695 0.874 0.787 10.034 -0.6667 -0.5790 1.4167 21707TIP3 H221696 1.013 0.768 10.091 0.9686 0.3179 -2.0634 21708TIP3 OH221697 7.858 10.171 10.639 0.2817 0.4600 0.2782 21708TIP3 H121698 7.866 10.075 10.642 -1.1847 0.3125 0.1328 21708TIP3 H221699 7.780 10.190 10.691 -0.2138 1.4542 -0.7873 21709TIP3 OH221700 7.553 7.643 1.219 -0.1754 -0.2092 0.4230 21709TIP3 H121701 7.586 7.718 1.268 -1.8217 0.0872 1.1381 21709TIP3 H221702 7.615 7.572 1.238 0.8253 0.6784 0.5583 21710TIP3 OH221703 2.753 11.263 9.065 0.1536 0.5523 -0.1668 21710TIP3 H121704 2.664 11.244 9.037 0.5336 -0.7407 -0.6168 21710TIP3 H221705 2.808 11.217 9.001 1.2261 3.2113 -1.3102 21711TIP3 OH221706 1.333 5.080 1.025 0.3752 -0.5197 0.4513 21711TIP3 H121707 1.284 5.152 0.985 1.3493 0.4383 0.9575 21711TIP3 H221708 1.425 5.104 1.015 0.7395 -1.8632 0.3254 21712TIP3 OH221709 1.689 11.047 9.899 -0.0688 -0.1554 0.0880 21712TIP3 H121710 1.701 10.972 9.841 -1.6347 -1.7126 1.6638 21712TIP3 H221711 1.738 11.118 9.856 -0.2087 -1.4945 -2.5019 21713TIP3 OH221712 1.037 2.060 3.282 -0.4877 -0.5340 -0.1249 21713TIP3 H121713 0.947 2.072 3.312 -0.5756 -0.9049 -0.2338 21713TIP3 H221714 1.089 2.116 3.339 -0.6702 -1.1177 0.6251 21714TIP3 OH221715 0.798 8.086 13.052 -0.1748 -0.5372 0.0141 21714TIP3 H121716 0.744 8.013 13.082 0.0040 -0.8748 -0.4796 21714TIP3 H221717 0.740 8.137 12.995 -0.6652 0.3741 1.2784 21715TIP3 OH221718 4.903 2.800 11.489 0.5199 -0.5322 0.5040 21715TIP3 H121719 4.970 2.826 11.552 0.5021 2.8902 -0.6585 21715TIP3 H221720 4.950 2.745 11.425 1.3129 -1.2155 1.6434 21716TIP3 OH221721 2.569 8.015 0.026 0.7665 0.2379 0.1803 21716TIP3 H121722 2.537 8.083 0.085 2.1770 2.2088 -1.1919 21716TIP3 H221723 2.661 8.005 0.050 0.4249 -1.7019 0.7881 21717TIP3 OH221724 2.582 2.384 1.584 -0.3208 0.2188 -0.6129 21717TIP3 H121725 2.609 2.369 1.494 -3.4007 1.8657 -1.9787 21717TIP3 H221726 2.501 2.333 1.594 0.1097 -0.1779 1.3618 21718TIP3 OH221727 11.171 10.833 8.443 -0.1684 0.2861 0.2669 21718TIP3 H121728 11.164 10.928 8.451 1.7179 0.5092 -0.2421 21718TIP3 H221729 11.094 10.808 8.392 0.6347 1.9263 -1.9598 21719TIP3 OH221730 11.660 2.085 2.339 -0.5255 0.1442 -0.0528 21719TIP3 H121731 11.710 2.124 2.267 -1.1401 -1.0896 -1.2070 21719TIP3 H221732 11.697 2.124 2.418 1.2581 0.3598 -0.9378 21720TIP3 OH221733 11.181 5.978 2.405 -0.0706 0.1808 -0.0017 21720TIP3 H121734 11.115 6.017 2.463 -0.1650 -0.4342 0.3134 21720TIP3 H221735 11.136 5.966 2.322 -0.7688 -1.4113 0.5656 21721TIP3 OH221736 0.195 11.445 9.442 0.7222 0.0721 0.0159 21721TIP3 H121737 0.164 11.517 9.388 1.1238 0.2531 0.0261 21721TIP3 H221738 0.141 11.450 9.521 1.2391 0.8215 0.3350 21722TIP3 OH221739 11.009 0.494 2.701 0.1897 -0.0173 0.1097 21722TIP3 H121740 10.951 0.422 2.727 -0.3766 0.6645 0.7977 21722TIP3 H221741 11.090 0.477 2.749 -0.3327 0.4044 1.1710 21723TIP3 OH221742 6.894 0.069 5.214 -0.0117 0.2774 0.0841 21723TIP3 H121743 6.938 0.113 5.142 0.7284 -0.2635 0.1906 21723TIP3 H221744 6.966 0.036 5.269 -0.5607 0.1465 0.7338 21724TIP3 OH221745 5.424 5.169 12.898 -0.1092 0.0534 -0.5891 21724TIP3 H121746 5.513 5.194 12.924 -0.3908 0.7663 -0.2633 21724TIP3 H221747 5.377 5.159 12.981 -0.2560 -0.6154 -0.7501 21725TIP3 OH221748 1.734 7.626 0.881 0.5055 -0.5472 -0.8216 21725TIP3 H121749 1.687 7.569 0.942 -1.5547 1.8315 -0.0468 21725TIP3 H221750 1.785 7.565 0.827 -0.0805 -2.9678 1.1331 21726TIP3 OH221751 6.778 0.236 9.616 0.2018 0.5110 0.1719 21726TIP3 H121752 6.836 0.307 9.588 -3.0550 2.2979 -2.8432 21726TIP3 H221753 6.750 0.262 9.704 1.6679 1.0915 0.5073 21727TIP3 OH221754 6.066 1.443 3.159 -0.5749 -0.2353 0.0885 21727TIP3 H121755 6.064 1.538 3.150 2.2599 -0.2727 -2.1659 21727TIP3 H221756 6.159 1.420 3.164 -0.9428 -3.0713 -2.8478 21728TIP3 OH221757 2.702 7.979 3.988 0.1175 0.8766 0.4276 21728TIP3 H121758 2.680 8.028 3.909 -1.3221 0.9076 0.8255 21728TIP3 H221759 2.757 8.038 4.038 1.1355 0.8243 -0.5815 21729TIP3 OH221760 1.238 4.142 1.676 -0.0557 -0.0654 -0.3295 21729TIP3 H121761 1.154 4.167 1.716 1.1976 -0.4690 2.8204 21729TIP3 H221762 1.265 4.219 1.627 -1.5583 0.6066 -0.1517 21730TIP3 OH221763 3.479 9.273 12.545 -0.0652 0.4612 -0.1006 21730TIP3 H121764 3.563 9.233 12.567 0.2289 1.6545 1.0857 21730TIP3 H221765 3.416 9.227 12.601 -0.1631 -0.1549 -0.6972 21731TIP3 OH221766 10.192 3.251 11.014 -0.3362 -0.0769 0.3978 21731TIP3 H121767 10.210 3.207 10.930 -1.0602 2.0267 -0.9272 21731TIP3 H221768 10.099 3.275 11.009 -0.0728 1.1831 1.2604 21732TIP3 OH221769 1.302 3.234 12.577 -0.1960 1.3181 -0.2817 21732TIP3 H121770 1.321 3.192 12.493 -0.6266 0.2640 0.1216 21732TIP3 H221771 1.207 3.227 12.587 -0.2648 2.3462 -0.1678 21733TIP3 OH221772 10.851 2.900 4.227 -0.4732 -0.3434 0.1176 21733TIP3 H121773 10.900 2.980 4.207 0.4666 0.0786 3.3791 21733TIP3 H221774 10.917 2.841 4.265 -1.4388 -2.1037 -0.8277 21734TIP3 OH221775 1.528 3.786 2.630 -0.1519 0.2698 -0.0057 21734TIP3 H121776 1.532 3.876 2.599 -2.1017 0.0001 -1.1999 21734TIP3 H221777 1.447 3.751 2.594 -0.2061 -1.5250 1.6497 21735TIP3 OH221778 6.164 10.913 2.495 0.3410 0.4439 0.6424 21735TIP3 H121779 6.230 10.917 2.564 0.2770 -0.5703 0.7844 21735TIP3 H221780 6.080 10.913 2.543 0.1470 2.7417 0.4342 21736TIP3 OH221781 8.457 0.963 10.024 -0.4412 0.6406 0.4299 21736TIP3 H121782 8.370 0.926 10.038 -1.5526 1.6650 -2.9295 21736TIP3 H221783 8.443 1.057 10.019 0.8812 0.8379 -0.0187 21737TIP3 OH221784 0.771 2.288 2.471 -0.0991 0.1459 -0.6691 21737TIP3 H121785 0.738 2.223 2.410 1.2170 -0.6939 -0.5251 21737TIP3 H221786 0.750 2.373 2.431 -0.2036 -0.3852 -1.7508 21738TIP3 OH221787 9.057 6.190 12.909 -0.0608 -0.7198 -0.4269 21738TIP3 H121788 8.990 6.245 12.950 -0.2702 -0.4798 -1.0845 21738TIP3 H221789 9.024 6.174 12.821 1.5748 0.9093 -1.4075 21739TIP3 OH221790 3.062 6.122 3.726 0.5667 -0.1852 -0.0080 21739TIP3 H121791 3.016 6.198 3.762 -2.0832 -0.6964 -1.9701 21739TIP3 H221792 3.034 6.049 3.781 0.0476 -0.2800 -0.3832 21740TIP3 OH221793 7.896 4.919 12.215 -0.2705 -0.1694 0.4757 21740TIP3 H121794 7.864 4.829 12.202 0.1711 -0.1128 -1.1690 21740TIP3 H221795 7.926 4.920 12.306 -2.9497 -0.8335 1.4876 21741TIP3 OH221796 11.016 6.149 2.535 1.1062 -0.0640 -0.0463 21741TIP3 H121797 10.966 6.081 2.580 -0.9364 -0.0264 -2.0383 21741TIP3 H221798 10.970 6.230 2.554 3.0742 0.7455 1.6684 21742TIP3 OH221799 10.209 11.191 2.336 0.5807 0.1705 0.5361 21742TIP3 H121800 10.235 11.103 2.307 -0.7456 0.0435 -0.3690 21742TIP3 H221801 10.270 11.212 2.407 0.3296 -1.8863 1.4339 21743TIP3 OH221802 5.096 8.807 2.859 0.0436 -0.4598 -0.1471 21743TIP3 H121803 5.161 8.856 2.909 0.1309 -1.2061 0.4811 21743TIP3 H221804 5.033 8.776 2.924 -1.6000 1.1878 -0.8446 21744TIP3 OH221805 1.153 8.789 1.978 0.0803 0.6282 -0.2264 21744TIP3 H121806 1.213 8.838 1.922 0.5256 -0.3673 -0.6376 21744TIP3 H221807 1.116 8.722 1.921 -0.4159 0.3936 0.3617 21745TIP3 OH221808 0.323 8.935 13.111 0.2940 -0.5969 -0.0988 21745TIP3 H121809 0.371 9.007 13.071 -0.4850 0.4733 0.8385 21745TIP3 H221810 0.286 8.887 13.037 -1.4315 1.5433 -0.7302 21746TIP3 OH221811 2.891 8.368 4.785 -0.2562 -0.1606 0.4827 21746TIP3 H121812 2.856 8.427 4.719 -1.6573 -0.6129 0.7824 21746TIP3 H221813 2.982 8.394 4.795 -0.4949 1.0636 -0.3498 21747TIP3 OH221814 8.924 2.678 12.013 0.0378 -0.3714 -0.0937 21747TIP3 H121815 8.837 2.711 11.989 0.6545 0.2538 -1.6059 21747TIP3 H221816 8.984 2.749 11.990 1.0642 -1.2517 -0.2056 21748TIP3 OH221817 5.762 4.316 0.509 0.5092 0.2823 -0.1983 21748TIP3 H121818 5.727 4.404 0.494 0.6456 0.0663 -2.0706 21748TIP3 H221819 5.843 4.331 0.558 0.6663 1.2259 -0.7125 21749TIP3 OH221820 6.575 6.453 3.245 -0.0740 0.0581 0.7580 21749TIP3 H121821 6.484 6.480 3.250 -0.4930 -1.4945 2.3122 21749TIP3 H221822 6.624 6.535 3.233 -1.6986 0.8246 -1.0861 21750TIP3 OH221823 5.141 0.623 5.254 0.0561 -0.1874 0.2796 21750TIP3 H121824 5.226 0.605 5.213 0.6783 0.2349 1.3501 21750TIP3 H221825 5.146 0.715 5.280 -0.2967 -0.4608 1.3506 21751TIP3 OH221826 11.133 3.353 12.319 0.2811 0.4091 0.4472 21751TIP3 H121827 11.141 3.340 12.224 1.5027 -0.5545 0.6522 21751TIP3 H221828 11.093 3.273 12.352 -0.0460 0.6976 0.7528 21752TIP3 OH221829 8.378 0.807 2.826 -0.1425 0.1248 0.0414 21752TIP3 H121830 8.413 0.828 2.740 -1.4000 -0.4142 -0.6202 21752TIP3 H221831 8.287 0.783 2.810 -0.9864 1.9137 1.7471 21753TIP3 OH221832 8.238 10.797 1.007 0.4403 -0.3184 0.0246 21753TIP3 H121833 8.281 10.750 0.935 2.8417 1.9493 -0.1877 21753TIP3 H221834 8.291 10.875 1.018 -1.1132 0.4344 2.9170 21754TIP3 OH221835 5.472 2.569 10.400 -0.1377 -0.2693 -0.2012 21754TIP3 H121836 5.559 2.570 10.360 -0.9295 -1.2331 -2.0488 21754TIP3 H221837 5.467 2.651 10.448 0.5551 1.3887 -2.7881 21755TIP3 OH221838 9.547 3.555 3.498 -0.2968 0.0991 -0.0797 21755TIP3 H121839 9.503 3.630 3.460 -1.1841 -0.3805 -0.0290 21755TIP3 H221840 9.507 3.545 3.584 -0.1209 -0.3648 -0.0483 21756TIP3 OH221841 8.228 9.470 8.855 -0.6990 -0.2950 0.5484 21756TIP3 H121842 8.292 9.412 8.895 -0.9289 -0.1599 1.1137 21756TIP3 H221843 8.219 9.438 8.765 1.2014 0.5395 0.0267 21757TIP3 OH221844 1.394 11.398 9.059 -0.3839 0.7570 -0.2882 21757TIP3 H121845 1.384 11.318 9.009 3.5993 0.1383 -0.4283 21757TIP3 H221846 1.422 11.463 8.994 -1.4028 1.6878 0.1779 21758TIP3 OH221847 6.137 0.197 3.387 0.1731 -0.1702 -0.0188 21758TIP3 H121848 6.079 0.195 3.312 -0.9534 1.4062 0.7528 21758TIP3 H221849 6.088 0.154 3.457 -0.1751 1.3473 0.6932 21759TIP3 OH221850 3.688 4.245 3.543 0.4739 0.5302 0.1120 21759TIP3 H121851 3.653 4.251 3.454 0.8446 0.2227 -0.0595 21759TIP3 H221852 3.760 4.308 3.545 0.5216 0.4742 0.1675 21760TIP3 OH221853 -0.006 3.540 9.487 -0.1385 0.7589 0.2165 21760TIP3 H121854 -0.057 3.508 9.413 1.7195 1.1044 -1.2718 21760TIP3 H221855 0.084 3.512 9.469 0.5806 1.9562 1.6810 21761TIP3 OH221856 3.013 9.275 10.050 -0.2038 0.1030 -0.1000 21761TIP3 H121857 3.022 9.270 9.955 -0.7054 0.1711 -0.1508 21761TIP3 H221858 3.096 9.313 10.080 -1.7016 4.6491 -0.9100 21762TIP3 OH221859 6.374 10.968 1.637 -0.0161 -0.7037 0.0961 21762TIP3 H121860 6.395 11.060 1.620 -0.0724 -0.8035 -0.5407 21762TIP3 H221861 6.290 10.954 1.593 0.7913 -1.4924 -1.2906 21763TIP3 OH221862 9.283 10.891 0.612 0.0133 0.3522 0.3268 21763TIP3 H121863 9.324 10.835 0.546 -0.7790 -1.6075 1.4085 21763TIP3 H221864 9.335 10.877 0.691 -1.2612 -0.3197 1.0820 21764TIP3 OH221865 0.679 4.639 10.947 -0.5348 0.3807 -0.6109 21764TIP3 H121866 0.622 4.667 11.018 -0.4811 1.5068 -0.9946 21764TIP3 H221867 0.622 4.590 10.888 -0.5902 -0.5145 0.1657 21765TIP3 OH221868 5.535 8.023 2.288 -0.2419 0.4126 0.3740 21765TIP3 H121869 5.607 8.081 2.313 0.3486 -0.1237 -0.0751 21765TIP3 H221870 5.543 7.948 2.347 -0.6894 0.5342 0.5991 21766TIP3 OH221871 2.479 0.389 3.284 0.2495 0.0816 -0.3311 21766TIP3 H121872 2.522 0.385 3.198 0.6856 0.3255 -0.1293 21766TIP3 H221873 2.485 0.300 3.319 0.4557 0.0809 -0.3693 21767TIP3 OH221874 0.900 7.217 11.112 0.4827 -0.0799 0.5168 21767TIP3 H121875 0.814 7.230 11.153 0.8494 2.7599 0.5485 21767TIP3 H221876 0.962 7.227 11.184 0.9637 1.4632 -0.0804 21768TIP3 OH221877 0.817 3.740 1.352 -0.3713 0.0879 -0.1515 21768TIP3 H121878 0.850 3.664 1.303 -0.1051 -0.5115 0.9027 21768TIP3 H221879 0.723 3.727 1.355 -0.4170 0.2766 -0.7407 21769TIP3 OH221880 11.277 0.666 11.113 0.1534 0.5431 0.4615 21769TIP3 H121881 11.249 0.620 11.192 2.2052 -0.3533 0.7289 21769TIP3 H221882 11.212 0.737 11.102 -1.1640 -0.3667 1.9242 21770TIP3 OH221883 8.974 5.902 9.576 -0.3504 0.1384 0.7960 21770TIP3 H121884 9.033 5.873 9.506 -0.1551 1.3563 0.4389 21770TIP3 H221885 8.912 5.830 9.585 -1.2079 0.4713 -1.5955 21771TIP3 OH221886 9.921 5.159 8.445 0.6281 -0.3125 -0.2883 21771TIP3 H121887 9.923 5.068 8.474 0.0759 -0.0048 0.7804 21771TIP3 H221888 9.997 5.199 8.486 0.2330 -0.0396 0.1991 21772TIP3 OH221889 9.577 3.405 1.723 0.0895 -0.4722 0.1612 21772TIP3 H121890 9.511 3.402 1.792 0.1704 -0.2694 0.2480 21772TIP3 H221891 9.549 3.476 1.665 -0.2920 -1.0164 -0.3351 21773TIP3 OH221892 4.281 7.147 0.953 -0.1893 0.4070 0.5204 21773TIP3 H121893 4.188 7.126 0.941 -0.0346 -0.2666 0.4314 21773TIP3 H221894 4.289 7.238 0.924 -0.5679 0.0475 -0.8014 21774TIP3 OH221895 7.442 10.887 9.635 0.4643 0.0817 -0.0330 21774TIP3 H121896 7.468 10.795 9.635 -0.4900 -0.2567 -2.3217 21774TIP3 H221897 7.524 10.935 9.642 1.1543 -0.9501 -0.6432 21775TIP3 OH221898 7.178 6.640 4.622 -0.1171 -0.0684 0.0097 21775TIP3 H121899 7.272 6.628 4.611 -0.1197 0.5322 -0.7572 21775TIP3 H221900 7.140 6.609 4.540 -0.8126 -2.4414 1.1164 21776TIP3 OH221901 0.040 7.343 8.528 -0.1073 0.5499 0.8588 21776TIP3 H121902 -0.011 7.415 8.489 1.3964 0.5553 -1.2444 21776TIP3 H221903 -0.004 7.326 8.611 -3.0060 1.1443 -0.3995 21777TIP3 OH221904 6.050 4.427 13.013 -0.1230 0.5233 0.3771 21777TIP3 H121905 6.072 4.513 13.046 -1.5590 1.9655 -2.1089 21777TIP3 H221906 6.102 4.417 12.933 -0.9283 -0.3213 -0.0694 21778TIP3 OH221907 0.947 11.500 1.622 -0.0783 -0.6236 -0.5814 21778TIP3 H121908 0.958 11.493 1.717 -1.5034 0.4058 -0.2998 21778TIP3 H221909 1.020 11.555 1.594 0.4851 -1.1191 -0.1249 21779TIP3 OH221910 7.608 7.495 3.616 -0.1130 0.0102 -0.4663 21779TIP3 H121911 7.699 7.519 3.599 -0.4848 -0.0423 -2.8903 21779TIP3 H221912 7.605 7.400 3.604 -0.5413 0.0528 -0.7389 21780TIP3 OH221913 3.649 1.008 1.987 -0.6316 0.0848 0.5546 21780TIP3 H121914 3.567 0.963 1.968 -0.6904 -1.1155 3.1592 21780TIP3 H221915 3.626 1.074 2.052 0.1196 1.4305 -0.4773 21781TIP3 OH221916 6.774 3.437 9.538 0.1210 -0.3140 0.3969 21781TIP3 H121917 6.867 3.452 9.526 -0.0393 0.7351 0.3428 21781TIP3 H221918 6.750 3.496 9.610 -0.3529 -1.1397 0.9326 21782TIP3 OH221919 2.478 11.285 3.878 0.0629 0.2206 0.6978 21782TIP3 H121920 2.525 11.279 3.795 -0.4119 1.1231 0.3396 21782TIP3 H221921 2.476 11.196 3.912 1.4620 0.0560 0.4173 21783TIP3 OH221922 3.260 10.510 4.712 -0.3274 -0.3570 -0.2835 21783TIP3 H121923 3.318 10.453 4.763 0.1729 1.5213 1.4074 21783TIP3 H221924 3.307 10.525 4.630 1.3563 0.5987 0.7871 21784TIP3 OH221925 3.644 7.398 2.097 -0.5253 -0.5157 0.2507 21784TIP3 H121926 3.715 7.458 2.076 -0.5187 -1.6819 -3.8770 21784TIP3 H221927 3.564 7.450 2.083 -0.5069 -0.3662 0.6954 21785TIP3 OH221928 8.314 4.154 0.969 0.5002 0.0800 0.6880 21785TIP3 H121929 8.239 4.096 0.977 1.6020 -1.1987 3.0710 21785TIP3 H221930 8.335 4.178 1.060 1.9253 1.7929 -0.0349 21786TIP3 OH221931 5.040 1.634 1.274 0.1847 -0.4517 -0.2838 21786TIP3 H121932 4.971 1.609 1.335 -1.1734 1.3875 -0.9818 21786TIP3 H221933 5.012 1.599 1.190 -0.0654 0.5214 -0.6200 21787TIP3 OH221934 4.640 2.624 2.222 0.0146 0.4526 -0.5532 21787TIP3 H121935 4.591 2.542 2.220 -0.4480 0.7218 -0.5078 21787TIP3 H221936 4.732 2.598 2.220 -0.1247 -0.0764 -0.0945 21788TIP3 OH221937 6.964 0.711 10.140 -0.1616 -0.0650 0.0611 21788TIP3 H121938 6.943 0.712 10.233 -0.8476 1.4854 -0.0765 21788TIP3 H221939 6.882 0.688 10.097 -0.1953 0.5461 -0.2151 21789TIP3 OH221940 3.233 10.076 10.998 0.0501 0.2894 0.1323 21789TIP3 H121941 3.266 10.156 11.040 -0.4637 0.2065 0.7013 21789TIP3 H221942 3.252 10.088 10.905 1.5272 0.3247 0.4062 21790TIP3 OH221943 6.815 0.622 3.903 0.1020 0.2051 -0.2377 21790TIP3 H121944 6.767 0.568 3.840 1.2714 -1.7522 0.4568 21790TIP3 H221945 6.749 0.650 3.966 -0.6011 -0.0931 -0.8256 21791TIP3 OH221946 8.702 10.406 10.034 0.9910 0.5274 -0.0714 21791TIP3 H121947 8.701 10.480 9.973 0.1343 0.7752 0.2282 21791TIP3 H221948 8.718 10.446 10.119 2.7219 0.1254 -0.1869 21792TIP3 OH221949 2.507 3.002 12.716 -0.6646 0.3234 -0.0970 21792TIP3 H121950 2.542 2.975 12.801 -1.6064 0.0606 0.2292 21792TIP3 H221951 2.413 2.985 12.723 -0.4551 -2.4207 -2.1613 21793TIP3 OH221952 10.917 4.122 3.600 0.0618 0.6660 0.4498 21793TIP3 H121953 10.904 4.055 3.533 0.8896 1.2898 -0.3602 21793TIP3 H221954 10.894 4.079 3.682 1.6729 -0.9911 0.0922 21794TIP3 OH221955 5.615 4.474 8.514 -0.7705 0.4703 0.8557 21794TIP3 H121956 5.547 4.407 8.521 0.8150 -1.0273 3.7586 21794TIP3 H221957 5.697 4.424 8.509 0.2813 2.2139 -1.2524 21795TIP3 OH221958 6.732 8.846 10.582 -0.1089 -0.5201 0.3017 21795TIP3 H121959 6.684 8.797 10.648 -1.4597 -0.9495 -0.9544 21795TIP3 H221960 6.810 8.793 10.564 -0.8507 -1.5262 -0.0352 21796TIP3 OH221961 0.915 5.654 10.785 -0.5509 0.0209 -0.4357 21796TIP3 H121962 0.876 5.581 10.834 1.4919 0.9403 2.8631 21796TIP3 H221963 1.009 5.642 10.794 -0.1071 3.4266 0.9783 21797TIP3 OH221964 11.278 4.115 10.103 0.9801 -0.4950 0.2106 21797TIP3 H121965 11.257 4.151 10.016 -0.9128 -1.9887 -0.0308 21797TIP3 H221966 11.296 4.192 10.157 1.6258 0.5004 -1.3483 21798TIP3 OH221967 11.045 6.479 8.821 0.1076 -0.3253 -0.3535 21798TIP3 H121968 11.049 6.537 8.896 -2.8772 0.1653 -0.4624 21798TIP3 H221969 11.005 6.532 8.752 2.0439 -1.0027 -2.1027 21799TIP3 OH221970 2.125 8.550 12.113 0.0970 0.1096 0.0731 21799TIP3 H121971 2.088 8.605 12.044 0.5894 -0.5102 -0.7078 21799TIP3 H221972 2.122 8.604 12.191 -1.7987 0.3273 -0.1071 21800TIP3 OH221973 0.101 6.593 12.559 -0.1507 0.6410 0.1206 21800TIP3 H121974 0.036 6.559 12.497 -0.3888 1.7928 -0.2866 21800TIP3 H221975 0.109 6.525 12.626 0.2986 -0.7663 -1.2887 21801TIP3 OH221976 5.769 11.712 3.056 -0.6086 -0.1016 -0.4098 21801TIP3 H121977 5.720 11.630 3.057 0.1440 -0.5562 0.1847 21801TIP3 H221978 5.830 11.703 2.982 -1.0279 0.2353 -0.8041 21802TIP3 OH221979 4.795 5.457 1.738 0.3836 -0.2991 -0.4089 21802TIP3 H121980 4.791 5.552 1.751 -0.8032 -0.4321 0.2782 21802TIP3 H221981 4.854 5.426 1.807 -0.1610 -0.1889 0.1095 21803TIP3 OH221982 6.061 11.081 1.253 0.4330 -0.1309 0.0028 21803TIP3 H121983 6.067 11.030 1.172 -1.7702 -1.6566 0.7011 21803TIP3 H221984 5.990 11.143 1.237 -0.0661 -0.4883 0.7412 21804TIP3 OH221985 11.671 5.578 12.296 0.4614 0.7918 0.1951 21804TIP3 H121986 11.622 5.498 12.279 -0.1012 1.3992 -1.1526 21804TIP3 H221987 11.694 5.573 12.389 1.5788 -1.5534 -0.1362 21805TIP3 OH221988 9.356 0.846 3.126 -0.6950 0.4994 0.2794 21805TIP3 H121989 9.384 0.934 3.153 2.6471 -0.5753 0.7520 21805TIP3 H221990 9.332 0.803 3.208 -0.9691 0.5227 0.2127 21806TIP3 OH221991 0.147 0.835 4.384 -0.4620 0.1685 -0.5551 21806TIP3 H121992 0.066 0.869 4.421 -0.1149 0.8078 -0.3618 21806TIP3 H221993 0.139 0.850 4.289 -0.9410 -0.5862 -0.6400 21807TIP3 OH221994 10.742 7.954 2.317 0.5031 -0.2421 -0.5048 21807TIP3 H121995 10.689 7.984 2.391 -0.8494 0.8015 -1.8148 21807TIP3 H221996 10.739 7.859 2.321 -2.0410 -0.2348 -0.8549 21808TIP3 OH221997 2.015 6.655 2.368 -0.4013 0.1104 0.1210 21808TIP3 H121998 2.010 6.715 2.293 0.1035 0.3658 0.2815 21808TIP3 H221999 2.109 6.634 2.375 -0.2750 0.9509 1.3415 21809TIP3 OH222000 7.221 1.757 11.881 0.1183 -0.4508 0.0027 21809TIP3 H122001 7.239 1.851 11.888 -0.4902 -0.1428 -2.1038 21809TIP3 H222002 7.253 1.721 11.964 -1.3252 1.8510 1.7027 21810TIP3 OH222003 7.400 6.833 11.116 0.0852 -0.2805 -0.1020 21810TIP3 H122004 7.486 6.859 11.148 0.1473 -2.2174 1.4495 21810TIP3 H222005 7.415 6.752 11.069 -0.8091 -0.2695 -0.4311 21811TIP3 OH222006 5.812 6.192 9.255 0.1142 -0.2009 -0.1964 21811TIP3 H122007 5.874 6.134 9.299 -0.8322 0.2505 1.8540 21811TIP3 H222008 5.855 6.277 9.254 -0.1068 -0.0781 0.4355 21812TIP3 OH222009 2.207 5.642 1.397 -0.0576 0.6163 0.4623 21812TIP3 H122010 2.204 5.553 1.361 2.1343 0.2976 0.9467 21812TIP3 H222011 2.272 5.687 1.343 1.9484 0.6636 2.7934 21813TIP3 OH222012 5.809 10.313 10.694 -0.0743 -0.4220 0.1138 21813TIP3 H122013 5.790 10.407 10.688 0.7681 -0.1041 1.6863 21813TIP3 H222014 5.765 10.274 10.619 1.0360 1.4592 -1.6247 21814TIP3 OH222015 1.475 7.302 9.693 -0.0472 -0.0362 -0.1709 21814TIP3 H122016 1.472 7.322 9.786 0.0892 0.3484 -0.2460 21814TIP3 H222017 1.421 7.369 9.652 -2.2568 -1.7031 -0.1491 21815TIP3 OH222018 8.829 2.162 8.731 -0.3228 0.2791 -0.2902 21815TIP3 H122019 8.749 2.210 8.709 -2.4468 -2.8663 -0.1269 21815TIP3 H222020 8.802 2.103 8.802 2.2995 -0.5794 0.0746 21816TIP3 OH222021 10.946 0.759 3.110 -0.2395 -0.6092 -0.8927 21816TIP3 H122022 10.959 0.839 3.162 -2.7562 -0.0617 -0.9528 21816TIP3 H222023 10.905 0.698 3.171 -2.4118 -0.2667 -1.9229 21817TIP3 OH222024 5.975 11.150 2.825 -0.0096 -0.0088 0.1377 21817TIP3 H122025 5.926 11.190 2.897 -0.9181 -1.1658 0.1912 21817TIP3 H222026 5.945 11.197 2.747 -1.4522 -0.8609 0.1363 21818TIP3 OH222027 10.576 6.596 8.257 -0.1318 -0.1311 -0.2040 21818TIP3 H122028 10.490 6.638 8.255 0.5845 1.3502 -1.2145 21818TIP3 H222029 10.610 6.616 8.344 0.3671 1.8185 -0.8016 21819TIP3 OH222030 11.193 10.790 1.463 -0.0415 -0.7299 1.0118 21819TIP3 H122031 11.198 10.852 1.390 -0.2102 0.9305 2.3629 21819TIP3 H222032 11.138 10.719 1.430 1.1378 -0.8042 -0.9975 21820TIP3 OH222033 0.045 3.462 11.114 0.0955 0.3750 -0.2984 21820TIP3 H122034 -0.025 3.415 11.160 -0.1076 0.2940 -0.6829 21820TIP3 H222035 0.116 3.398 11.108 0.2068 0.4626 0.1078 21821TIP3 OH222036 11.124 10.771 8.881 0.9372 -0.5530 -0.3258 21821TIP3 H122037 11.219 10.770 8.880 0.9641 0.6112 -1.7229 21821TIP3 H222038 11.099 10.786 8.790 -0.6564 -3.2408 -0.4400 21822TIP3 OH222039 5.473 0.355 8.200 0.2500 0.0971 0.1393 21822TIP3 H122040 5.527 0.350 8.121 1.0554 -1.5631 0.7536 21822TIP3 H222041 5.532 0.331 8.271 -0.7950 0.2570 1.0861 21823TIP3 OH222042 6.602 6.173 2.186 -0.5378 0.2270 -0.3166 21823TIP3 H122043 6.652 6.160 2.267 -0.9820 1.0778 0.1073 21823TIP3 H222044 6.526 6.115 2.195 -0.3955 0.0447 -0.2925 21824TIP3 OH222045 0.539 2.802 11.440 -0.1497 -0.0868 0.6592 21824TIP3 H122046 0.607 2.758 11.389 -0.9094 -1.1995 0.5713 21824TIP3 H222047 0.488 2.850 11.375 -0.5992 -0.8074 0.4739 21825TIP3 OH222048 0.055 5.015 3.634 0.7511 0.3624 0.0293 21825TIP3 H122049 0.120 4.945 3.639 -0.1673 -0.4885 0.4481 21825TIP3 H222050 -0.009 4.983 3.570 0.0514 0.5653 0.6103 21826TIP3 OH222051 0.013 11.503 11.555 -0.1327 0.3063 -0.4708 21826TIP3 H122052 0.104 11.510 11.586 0.1985 2.2826 -1.7471 21826TIP3 H222053 0.015 11.538 11.466 -1.8996 -1.0415 -1.0923 21827TIP3 OH222054 9.201 4.795 9.856 -0.3146 -0.0794 0.4659 21827TIP3 H122055 9.183 4.743 9.934 -1.3842 1.6257 1.4136 21827TIP3 H222056 9.294 4.781 9.840 -0.2332 -1.0455 1.6084 21828TIP3 OH222057 0.939 0.216 0.334 -0.5622 -0.4282 -0.7636 21828TIP3 H122058 0.999 0.223 0.409 -0.3334 0.1878 -0.9979 21828TIP3 H222059 0.867 0.162 0.366 -0.1512 -0.7081 -0.2998 21829TIP3 OH222060 0.789 0.466 8.889 -0.2671 0.1759 -0.4409 21829TIP3 H122061 0.760 0.557 8.881 -0.2804 0.1368 -0.8618 21829TIP3 H222062 0.804 0.454 8.982 -0.5786 0.5155 -0.3428 21830TIP3 OH222063 8.258 1.807 10.294 0.0875 0.1021 0.0668 21830TIP3 H122064 8.337 1.857 10.316 -0.5975 1.8335 -1.2238 21830TIP3 H222065 8.292 1.726 10.256 1.2505 0.5951 0.0051 21831TIP3 OH222066 3.776 5.826 10.672 -0.0476 0.5634 0.3882 21831TIP3 H122067 3.737 5.863 10.751 0.1574 -0.8852 1.1979 21831TIP3 H222068 3.743 5.737 10.668 2.0402 -0.2737 0.3350 21832TIP3 OH222069 5.565 9.954 2.396 0.3912 0.2057 -0.5770 21832TIP3 H122070 5.524 9.897 2.332 0.1201 -0.5689 0.2552 21832TIP3 H222071 5.617 10.016 2.345 2.0850 -1.8437 -1.4911 21833TIP3 OH222072 1.001 8.899 12.909 0.0927 0.0529 -0.5387 21833TIP3 H122073 1.001 8.898 13.005 -0.2589 -1.1806 -0.5319 21833TIP3 H222074 0.995 8.806 12.884 -1.7063 0.4316 -1.7359 21834TIP3 OH222075 0.063 2.730 2.907 -0.5080 -0.0590 -0.1815 21834TIP3 H122076 0.038 2.818 2.879 0.1675 0.3411 0.4304 21834TIP3 H222077 -0.019 2.688 2.931 -0.8028 0.5047 -0.1883 21835TIP3 OH222078 10.102 5.933 8.065 -0.4339 0.1257 -0.4642 21835TIP3 H122079 10.012 5.963 8.073 -0.9409 -1.2335 -0.9335 21835TIP3 H222080 10.096 5.839 8.049 1.1282 -0.3562 1.3814 21836TIP3 OH222081 9.275 8.848 3.194 -0.3220 -0.3370 0.1185 21836TIP3 H122082 9.312 8.768 3.232 0.6494 0.3876 0.7633 21836TIP3 H222083 9.223 8.886 3.265 0.2961 0.2716 0.2496 21837TIP3 OH222084 3.672 10.345 1.019 -0.2625 -0.9372 0.8799 21837TIP3 H122085 3.765 10.335 1.037 -0.0231 -0.8264 -0.2062 21837TIP3 H222086 3.666 10.428 0.971 -0.7988 -1.3547 0.2000 21838TIP3 OH222087 2.894 1.965 12.051 0.6766 -0.2724 -0.1478 21838TIP3 H122088 2.974 1.957 11.999 1.0370 0.2144 0.3303 21838TIP3 H222089 2.894 2.055 12.082 -0.0589 -0.2682 -0.1397 21839TIP3 OH222090 0.225 9.413 12.119 -0.7463 0.1545 -0.5251 21839TIP3 H122091 0.191 9.439 12.033 -2.9293 -1.1111 -0.1246 21839TIP3 H222092 0.204 9.487 12.176 -0.1777 0.5806 -0.8474 21840TIP3 OH222093 2.622 4.929 13.052 -0.4396 -0.3839 -0.4420 21840TIP3 H122094 2.612 4.993 13.122 -1.9334 -1.5961 0.5326 21840TIP3 H222095 2.592 4.974 12.973 -0.8371 0.3318 0.1016 21841TIP3 OH222096 0.909 2.648 3.288 0.1615 -0.1050 0.4070 21841TIP3 H122097 0.833 2.623 3.340 1.3438 -0.9147 1.8445 21841TIP3 H222098 0.908 2.588 3.214 -0.6398 -0.0423 0.3575 21842TIP3 OH222099 10.687 11.322 9.719 -0.4968 0.4168 0.3222 21842TIP3 H122100 10.622 11.261 9.684 -0.8212 1.9254 -1.9365 21842TIP3 H222101 10.645 11.408 9.711 1.2674 1.2864 -0.0038 21843TIP3 OH222102 6.103 0.657 2.048 0.1564 -0.4623 0.3122 21843TIP3 H122103 6.115 0.589 1.981 2.8747 0.1778 0.0370 21843TIP3 H222104 6.145 0.621 2.126 1.6785 0.8445 0.1506 21844TIP3 OH222105 1.686 5.365 3.721 0.2494 0.0883 0.1067 21844TIP3 H122106 1.746 5.306 3.766 0.4224 -1.2558 -1.7780 21844TIP3 H222107 1.608 5.367 3.777 0.9844 -0.3552 1.1842 21845TIP3 OH222108 4.526 7.667 9.971 -0.3118 -0.5491 -0.4691 21845TIP3 H122109 4.585 7.676 10.046 -1.6852 1.1823 0.4681 21845TIP3 H222110 4.571 7.605 9.913 1.0701 -1.5078 1.4925 21846TIP3 OH222111 3.685 1.673 12.694 -0.0006 0.0307 -0.0300 21846TIP3 H122112 3.778 1.677 12.671 -0.2886 4.7318 -1.4119 21846TIP3 H222113 3.676 1.729 12.770 -1.5399 -2.1153 1.5061 21847TIP3 OH222114 9.605 6.659 12.323 -0.2948 -0.0025 0.1155 21847TIP3 H122115 9.670 6.622 12.264 -0.3417 -0.8814 0.5937 21847TIP3 H222116 9.524 6.660 12.272 0.3308 2.4655 -0.9979 21848TIP3 OH222117 7.469 11.190 1.497 -0.3429 -0.1313 0.2972 21848TIP3 H122118 7.405 11.142 1.443 0.6111 -0.0058 -0.9952 21848TIP3 H222119 7.490 11.130 1.568 0.1595 -1.2946 -0.7915 21849TIP3 OH222120 0.829 2.704 11.371 -0.0300 0.4362 -0.0927 21849TIP3 H122121 0.796 2.742 11.290 -1.0022 0.3456 0.2511 21849TIP3 H222122 0.902 2.761 11.396 0.4997 0.2670 -1.1928 21850TIP3 OH222123 0.138 7.398 8.971 0.2157 0.1312 0.0010 21850TIP3 H122124 0.137 7.401 9.067 1.2463 0.4099 0.0083 21850TIP3 H222125 0.201 7.465 8.945 -2.3595 2.3320 -1.0089 21851TIP3 OH222126 3.296 10.364 8.959 -0.3136 -0.4104 -0.5844 21851TIP3 H122127 3.333 10.288 8.915 1.3755 0.2921 -0.4627 21851TIP3 H222128 3.365 10.391 9.021 -2.0138 -0.4995 1.4609 21852TIP3 OH222129 4.308 3.524 12.468 -0.0117 -0.1857 -0.3704 21852TIP3 H122130 4.247 3.595 12.450 1.3543 1.5768 1.5568 21852TIP3 H222131 4.348 3.505 12.383 -0.4677 1.2811 -0.9402 21853TIP3 OH222132 1.292 4.296 0.095 0.5859 0.1616 -0.1485 21853TIP3 H122133 1.266 4.215 0.139 -0.4395 -0.3802 -1.6759 21853TIP3 H222134 1.220 4.357 0.111 1.1450 0.6485 0.6066 21854TIP3 OH222135 0.603 3.969 0.440 0.3166 0.0805 -0.0035 21854TIP3 H122136 0.697 3.959 0.425 0.5623 0.2455 1.2866 21854TIP3 H222137 0.589 4.063 0.445 -0.0521 0.0849 -0.8511 21855TIP3 OH222138 0.076 3.981 3.304 -0.0109 -0.3552 -0.6158 21855TIP3 H122139 0.073 4.076 3.298 1.7035 -0.1418 1.0704 21855TIP3 H222140 -0.004 3.952 3.260 -0.7530 1.8636 -0.8467 21856TIP3 OH222141 3.563 3.271 0.080 0.3126 -0.1792 -0.3666 21856TIP3 H122142 3.535 3.355 0.118 0.3525 0.0911 -0.9281 21856TIP3 H222143 3.581 3.291 -0.011 1.6856 -0.4930 -0.1882 21857TIP3 OH222144 4.925 7.060 0.877 -0.1113 -0.6590 0.3620 21857TIP3 H122145 4.908 6.977 0.922 0.8733 -1.5356 -0.8052 21857TIP3 H222146 4.965 7.116 0.944 -0.7371 -1.1384 1.1476 21858TIP3 OH222147 1.499 6.778 1.100 -0.5237 -0.2076 0.5734 21858TIP3 H122148 1.479 6.867 1.128 -0.9913 0.2005 -0.9442 21858TIP3 H222149 1.591 6.765 1.124 0.5110 1.8261 -1.8121 21859TIP3 OH222150 6.155 2.512 3.813 -0.3431 0.0724 -0.0089 21859TIP3 H122151 6.134 2.594 3.767 -0.9568 -0.3628 -0.5110 21859TIP3 H222152 6.142 2.444 3.748 1.3617 -0.3527 0.0324 21860TIP3 OH222153 5.471 10.531 1.422 -0.1321 0.1828 0.1465 21860TIP3 H122154 5.381 10.556 1.438 0.1054 1.2965 -0.1854 21860TIP3 H222155 5.477 10.441 1.455 -1.5424 -0.1817 -0.5139 21861TIP3 OH222156 8.962 8.155 12.366 -0.1574 -0.7990 0.1854 21861TIP3 H122157 9.042 8.156 12.419 0.3531 -0.2528 -0.5777 21861TIP3 H222158 8.973 8.080 12.307 0.8094 0.5262 -1.4022 21862TIP3 OH222159 3.744 5.641 9.233 0.0805 -0.4379 -0.3759 21862TIP3 H122160 3.793 5.561 9.214 1.5745 0.5412 -0.7294 21862TIP3 H222161 3.784 5.708 9.178 -1.5282 0.4629 -0.5188 21863TIP3 OH222162 5.430 10.115 12.513 -0.0642 0.1615 0.2905 21863TIP3 H122163 5.417 10.199 12.557 -1.2285 -0.2683 0.7831 21863TIP3 H222164 5.421 10.050 12.582 1.2909 -0.3692 0.0030 21864TIP3 OH222165 4.293 0.392 11.077 0.4692 -0.2953 -0.3239 21864TIP3 H122166 4.261 0.334 11.008 -0.1500 -0.2920 -0.0464 21864TIP3 H222167 4.267 0.480 11.049 1.4170 -0.1404 -0.7498 21865TIP3 OH222168 4.859 6.902 9.271 -0.1179 -0.1170 -0.1241 21865TIP3 H122169 4.869 6.990 9.307 -0.3612 0.2543 -0.9432 21865TIP3 H222170 4.772 6.902 9.232 0.0219 -0.6137 -0.4395 21866TIP3 OH222171 11.402 7.762 1.568 -0.2593 0.0498 -0.5041 21866TIP3 H122172 11.475 7.814 1.600 0.9782 -0.9755 -1.5077 21866TIP3 H222173 11.382 7.702 1.640 -2.1038 2.1999 0.8957 21867TIP3 OH222174 3.605 3.821 9.477 -0.1733 0.4895 -0.0795 21867TIP3 H122175 3.518 3.849 9.506 -0.4245 -0.7017 0.3773 21867TIP3 H222176 3.656 3.812 9.558 0.7969 2.3986 -0.4124 21868TIP3 OH222177 8.696 11.288 2.842 -0.1593 -0.3887 -0.1340 21868TIP3 H122178 8.692 11.380 2.819 0.4129 0.4648 2.8006 21868TIP3 H222179 8.768 11.253 2.789 1.2380 1.4672 0.4220 21869TIP3 OH222180 5.562 7.021 10.956 0.3666 -0.8502 0.5154 21869TIP3 H122181 5.573 6.992 10.866 -0.4055 -1.0764 0.4855 21869TIP3 H222182 5.502 6.958 10.995 -0.9305 0.3830 0.6042 21870TIP3 OH222183 8.802 1.513 10.436 0.1698 -0.0059 0.2764 21870TIP3 H122184 8.843 1.575 10.496 1.6051 -0.7198 0.0683 21870TIP3 H222185 8.715 1.551 10.418 -0.0351 0.5634 2.2318 21871TIP3 OH222186 2.493 1.436 3.039 -0.2636 -0.1761 -0.7597 21871TIP3 H122187 2.584 1.424 3.067 -0.4134 0.0718 -0.1400 21871TIP3 H222188 2.498 1.502 2.969 0.1007 -0.6711 -1.2099 21872TIP3 OH222189 10.890 9.770 12.405 -0.2302 -0.0737 -0.3419 21872TIP3 H122190 10.901 9.852 12.357 -1.6616 1.1060 1.2443 21872TIP3 H222191 10.951 9.777 12.478 0.7615 -1.1397 -1.0393 21873TIP3 OH222192 7.493 7.072 3.735 0.1096 0.5407 -0.0167 21873TIP3 H122193 7.419 7.058 3.794 -0.2428 -0.6017 -0.7047 21873TIP3 H222194 7.569 7.075 3.794 -0.4376 1.4229 0.6651 21874TIP3 OH222195 9.665 9.941 1.295 -0.5047 0.3733 0.1068 21874TIP3 H122196 9.702 9.966 1.210 -2.0707 0.2388 -0.6460 21874TIP3 H222197 9.571 9.955 1.286 -0.7948 -0.3731 1.5793 21875TIP3 OH222198 11.259 6.439 11.066 0.4406 0.3139 -0.7917 21875TIP3 H122199 11.321 6.434 10.993 0.5943 1.1869 -0.7299 21875TIP3 H222200 11.287 6.369 11.125 0.7191 0.0221 -1.2549 21876TIP3 OH222201 7.914 4.042 4.260 0.1472 -0.6153 -0.2426 21876TIP3 H122202 7.973 4.030 4.335 -1.0477 -3.3482 0.3479 21876TIP3 H222203 7.958 3.999 4.187 0.4826 0.5018 -0.7300 21877TIP3 OH222204 1.436 11.358 12.578 -0.0389 -0.0671 -0.5874 21877TIP3 H122205 1.476 11.321 12.500 -1.3405 0.2348 -1.4445 21877TIP3 H222206 1.402 11.283 12.627 -0.0651 -0.1963 -0.8063 21878TIP3 OH222207 7.594 11.072 9.804 0.0013 0.7348 0.8787 21878TIP3 H122208 7.603 11.018 9.882 0.7240 1.6552 1.4652 21878TIP3 H222209 7.674 11.056 9.754 -1.1829 -1.1257 -0.5528 21879TIP3 OH222210 8.411 7.446 1.324 0.3006 -0.7196 0.3567 21879TIP3 H122211 8.431 7.353 1.336 -0.8970 -0.8588 1.4326 21879TIP3 H222212 8.324 7.457 1.362 -0.2478 0.5325 -1.1577 21880TIP3 OH222213 4.219 5.774 12.601 0.2692 -0.6680 0.2893 21880TIP3 H122214 4.131 5.801 12.576 0.3102 -0.3913 0.4396 21880TIP3 H222215 4.212 5.747 12.692 0.1227 -1.6745 -0.0056 21881TIP3 OH222216 3.891 10.146 11.589 -0.2844 0.8226 -0.4015 21881TIP3 H122217 3.987 10.149 11.580 -0.2075 -0.7385 -0.3203 21881TIP3 H222218 3.859 10.132 11.500 -0.3823 0.5651 -0.3272 21882TIP3 OH222219 0.324 5.104 1.113 0.0127 -0.1730 0.2888 21882TIP3 H122220 0.349 5.162 1.185 -1.0719 -0.0838 0.6107 21882TIP3 H222221 0.290 5.163 1.046 1.8615 -0.1683 -0.7024 21883TIP3 OH222222 4.857 3.275 3.093 -0.2192 -0.5196 -0.2296 21883TIP3 H122223 4.804 3.295 3.016 1.3556 0.1377 -1.1843 21883TIP3 H222224 4.915 3.204 3.065 2.8816 2.0784 -0.9236 21884TIP3 OH222225 0.017 10.963 8.657 0.0714 0.0544 0.5367 21884TIP3 H122226 0.074 10.907 8.709 1.1271 1.1444 0.5844 21884TIP3 H222227 0.021 11.048 8.699 -0.4600 0.5185 -0.3048 21885TIP3 OH222228 3.448 10.166 12.354 -1.0766 -0.4391 0.3647 21885TIP3 H122229 3.468 10.192 12.444 -1.9758 -2.0816 1.0774 21885TIP3 H222230 3.375 10.222 12.328 -1.2937 -0.4584 0.9283 21886TIP3 OH222231 10.056 7.527 2.687 0.6670 -0.1188 0.1431 21886TIP3 H122232 10.037 7.476 2.608 0.7084 0.2082 -0.0773 21886TIP3 H222233 10.024 7.472 2.759 1.4185 -0.8195 -0.0352 21887TIP3 OH222234 8.545 2.539 10.854 -0.0286 0.8187 0.6308 21887TIP3 H122235 8.620 2.592 10.828 1.2691 -0.5276 1.4675 21887TIP3 H222236 8.581 2.474 10.914 -1.4719 -1.1637 -0.5204 21888TIP3 OH222237 0.322 1.075 9.690 0.0958 0.5105 0.2632 21888TIP3 H122238 0.302 1.003 9.630 -0.0552 0.6369 0.1630 21888TIP3 H222239 0.348 1.032 9.771 -2.5162 0.3328 1.0871 21889TIP3 OH222240 3.734 5.721 12.573 -0.4669 -0.2069 -0.3359 21889TIP3 H122241 3.775 5.692 12.492 -0.2029 -1.8312 0.3417 21889TIP3 H222242 3.652 5.671 12.578 -1.7855 1.8121 -0.8754 21890TIP3 OH222243 5.096 8.823 0.263 -0.6836 -0.3864 -0.0556 21890TIP3 H122244 5.156 8.872 0.319 -1.7510 1.9019 -0.8067 21890TIP3 H222245 5.144 8.808 0.182 -0.8543 0.8071 -0.3881 21891TIP3 OH222246 2.644 1.113 11.039 -0.1181 -0.0051 0.4024 21891TIP3 H122247 2.663 1.022 11.059 2.6904 0.5865 0.8387 21891TIP3 H222248 2.562 1.110 10.988 -1.4023 -2.4912 2.3844 21892TIP3 OH222249 1.638 0.304 3.715 0.1938 0.0983 -0.2933 21892TIP3 H122250 1.615 0.303 3.808 1.5079 0.4026 0.0619 21892TIP3 H222251 1.612 0.217 3.683 -1.8061 0.5649 -0.0746 21893TIP3 OH222252 0.559 7.480 10.034 0.2272 0.2916 0.9225 21893TIP3 H122253 0.644 7.523 10.026 0.7958 -0.6647 1.6253 21893TIP3 H222254 0.566 7.425 10.112 -0.5065 -0.9816 0.1457 21894TIP3 OH222255 7.289 0.358 10.477 -0.6225 -0.9017 0.4371 21894TIP3 H122256 7.280 0.403 10.561 1.1342 -1.2132 0.8152 21894TIP3 H222257 7.263 0.424 10.412 0.1552 0.0733 1.0881 21895TIP3 OH222258 0.213 8.867 1.364 0.2736 -0.1084 -0.4139 21895TIP3 H122259 0.287 8.857 1.423 -0.4560 2.1569 1.0050 21895TIP3 H222260 0.251 8.896 1.281 1.1319 -1.3406 -0.4728 21896TIP3 OH222261 0.818 2.586 0.572 -0.0961 -0.1349 0.1689 21896TIP3 H122262 0.913 2.575 0.566 0.1596 1.4941 0.7991 21896TIP3 H222263 0.802 2.674 0.538 -1.3821 -0.3650 0.1395 21897TIP3 OH222264 10.070 11.231 0.193 0.4686 0.1965 0.0230 21897TIP3 H122265 10.116 11.309 0.162 0.4881 -0.3863 -1.4528 21897TIP3 H222266 9.985 11.234 0.149 0.8201 -1.0912 -0.8043 21898TIP3 OH222267 2.920 1.983 4.323 0.1186 0.2975 -0.3985 21898TIP3 H122268 2.938 2.074 4.344 1.6668 -0.0021 -0.2961 21898TIP3 H222269 2.829 1.982 4.291 0.1368 1.8728 -0.5311 21899TIP3 OH222270 1.803 8.420 12.498 -0.2967 -0.1891 -0.2529 21899TIP3 H122271 1.891 8.390 12.523 -0.1615 2.4921 3.1327 21899TIP3 H222272 1.758 8.340 12.471 2.7398 -1.8600 -0.8914 21900TIP3 OH222273 0.192 8.905 3.572 -0.6533 -0.1454 0.2550 21900TIP3 H122274 0.131 8.831 3.570 -0.9530 0.1033 -1.1605 21900TIP3 H222275 0.196 8.930 3.664 0.1214 -2.4432 0.9252 21901TIP3 OH222276 4.753 6.694 4.900 0.3727 -0.2264 -0.1879 21901TIP3 H122277 4.791 6.706 4.987 0.2048 2.3304 -0.3713 21901TIP3 H222278 4.812 6.633 4.856 -0.1046 -2.3893 1.9896 21902TIP3 OH222279 5.013 0.656 2.309 0.2572 -0.2027 -0.5126 21902TIP3 H122280 5.058 0.651 2.393 -0.6014 -0.8870 -0.0779 21902TIP3 H222281 5.059 0.725 2.261 1.8509 -0.9735 -0.1577 21903TIP3 OH222282 8.339 1.638 11.746 0.4246 0.1352 -0.2839 21903TIP3 H122283 8.295 1.565 11.788 -0.1481 0.8494 0.3845 21903TIP3 H222284 8.360 1.606 11.658 0.8020 -1.0563 0.2213 21904TIP3 OH222285 7.059 6.138 1.838 -0.1912 -0.5348 -0.2957 21904TIP3 H122286 7.138 6.192 1.840 -1.0087 0.7099 -0.1817 21904TIP3 H222287 7.004 6.179 1.771 -0.2461 -2.1320 -1.2760 21905TIP3 OH222288 1.297 8.690 11.925 0.7979 0.5617 -0.3773 21905TIP3 H122289 1.327 8.610 11.969 1.0702 -0.6315 -2.5877 21905TIP3 H222290 1.367 8.753 11.939 0.1031 0.8332 2.3275 21906TIP3 OH222291 8.351 2.543 10.592 -0.2130 0.2152 -0.3562 21906TIP3 H122292 8.388 2.525 10.679 0.4851 -0.2793 -0.7462 21906TIP3 H222293 8.309 2.628 10.601 3.3060 2.1753 -0.5367 21907TIP3 OH222294 2.545 8.000 9.793 0.2606 0.4773 -0.1715 21907TIP3 H122295 2.525 8.011 9.700 0.1043 1.8572 0.0095 21907TIP3 H222296 2.582 7.912 9.799 0.5851 0.4918 -1.5934 21908TIP3 OH222297 10.361 7.225 13.030 0.0125 -0.3954 -0.5975 21908TIP3 H122298 10.389 7.245 12.940 -0.7653 -0.7480 -0.9303 21908TIP3 H222299 10.422 7.274 13.085 1.1862 -1.0395 -1.2838 21909TIP3 OH222300 1.475 1.063 11.991 0.4420 0.1881 0.9416 21909TIP3 H122301 1.522 1.126 12.045 -0.0628 0.3568 1.1897 21909TIP3 H222302 1.531 1.050 11.915 0.4896 1.0518 0.8197 21910TIP3 OH222303 8.834 2.454 2.036 0.2536 -0.2787 -0.2960 21910TIP3 H122304 8.744 2.429 2.017 -0.6638 1.2054 1.8014 21910TIP3 H222305 8.874 2.464 1.949 -0.7976 -3.4066 -1.2747 21911TIP3 OH222306 1.326 3.332 3.851 0.0217 0.0048 0.0267 21911TIP3 H122307 1.408 3.380 3.841 0.3658 -0.5321 0.2576 21911TIP3 H222308 1.261 3.387 3.806 0.2569 1.0809 0.9555 21912TIP3 OH222309 11.571 5.788 13.097 -0.0241 0.7345 -0.1671 21912TIP3 H122310 11.544 5.697 13.111 3.0923 -0.1813 0.6410 21912TIP3 H222311 11.561 5.802 13.003 -1.8307 0.0554 -0.1094 21913TIP3 OH222312 1.525 0.038 10.992 -0.3540 0.2594 0.0777 21913TIP3 H122313 1.606 0.087 10.977 -0.9735 1.1092 -0.6710 21913TIP3 H222314 1.551 -0.038 11.043 0.9121 0.5216 -0.1482 21914TIP3 OH222315 2.377 3.588 9.172 0.0641 0.3110 -0.0062 21914TIP3 H122316 2.386 3.634 9.089 -1.0946 0.3913 -0.0961 21914TIP3 H222317 2.377 3.495 9.147 2.4457 0.1900 0.1805 21915TIP3 OH222318 9.371 6.842 0.013 -0.0615 -0.0002 0.3118 21915TIP3 H122319 9.304 6.774 0.010 1.3127 -1.4050 0.2707 21915TIP3 H222320 9.431 6.814 0.082 0.6987 1.0175 0.0880 21916TIP3 OH222321 2.249 11.515 10.221 -0.1106 -0.2744 -0.0217 21916TIP3 H122322 2.295 11.536 10.302 -0.2901 -1.3165 0.3743 21916TIP3 H222323 2.156 11.524 10.244 -0.1460 0.4909 -0.4312 21917TIP3 OH222324 6.631 5.646 0.407 -0.2336 -0.7351 0.4269 21917TIP3 H122325 6.536 5.658 0.405 -0.0269 1.2476 0.5521 21917TIP3 H222326 6.661 5.678 0.322 0.5226 1.0955 1.3337 21918TIP3 OH222327 9.476 7.864 -0.003 -0.1964 0.0857 -0.5063 21918TIP3 H122328 9.432 7.941 -0.036 -2.8588 -1.3407 -0.5373 21918TIP3 H222329 9.415 7.827 0.062 1.6349 -1.1940 0.5984 21919TIP3 OH222330 1.425 8.666 11.584 0.1716 -0.5125 -0.2313 21919TIP3 H122331 1.377 8.741 11.619 0.1947 0.5401 -2.2719 21919TIP3 H222332 1.512 8.701 11.564 0.3390 -1.2127 -0.7550 21920TIP3 OH222333 5.185 9.227 0.260 -0.0576 0.3181 -0.0870 21920TIP3 H122334 5.159 9.254 0.172 -0.1123 -0.5287 -0.3435 21920TIP3 H222335 5.143 9.142 0.272 -0.9742 0.9362 1.2101 21921TIP3 OH222336 8.968 5.487 3.026 -0.2207 0.1516 0.2261 21921TIP3 H122337 9.005 5.575 3.027 0.3033 -0.0605 0.0576 21921TIP3 H222338 8.876 5.499 3.051 -0.1421 0.7362 0.2520 21922TIP3 OH222339 1.179 0.222 13.051 0.1521 -0.1173 -0.5398 21922TIP3 H122340 1.090 0.215 13.087 0.4606 -0.9909 0.1018 21922TIP3 H222341 1.174 0.293 12.988 -1.6665 -1.7622 -2.3956 21923TIP3 OH222342 0.112 2.537 3.574 0.2379 0.1403 0.2163 21923TIP3 H122343 0.051 2.610 3.561 -0.7078 -0.6585 0.0027 21923TIP3 H222344 0.197 2.579 3.588 -0.3971 1.2974 0.7703 21924TIP3 OH222345 4.103 3.114 1.473 0.1969 -0.1200 -0.4925 21924TIP3 H122346 4.014 3.112 1.508 0.1527 -1.1294 -0.6276 21924TIP3 H222347 4.160 3.100 1.549 0.2955 1.3804 -0.2726 21925TIP3 OH222348 10.180 1.255 1.357 -0.5088 -0.0027 0.2185 21925TIP3 H122349 10.122 1.216 1.291 -1.3000 0.8947 0.3710 21925TIP3 H222350 10.182 1.348 1.336 1.5350 -0.1037 -0.2618 21926TIP3 OH222351 4.923 6.342 4.950 -0.1992 -0.5826 0.3286 21926TIP3 H122352 4.979 6.267 4.973 0.1178 -0.8135 -1.0893 21926TIP3 H222353 4.969 6.418 4.986 1.0570 -0.7733 -0.8046 21927TIP3 OH222354 0.919 2.062 12.256 -0.3160 0.3205 -0.5964 21927TIP3 H122355 0.900 1.968 12.261 0.0121 0.2564 -0.5488 21927TIP3 H222356 0.849 2.098 12.201 0.7964 -0.3025 -2.5264 21928TIP3 OH222357 4.942 5.860 4.115 -0.2248 -0.1791 0.5216 21928TIP3 H122358 4.858 5.814 4.109 -0.3936 0.3327 -2.1542 21928TIP3 H222359 4.934 5.916 4.192 -2.6251 0.3909 -0.0800 21929TIP3 OH222360 11.478 8.468 1.276 0.7134 0.7550 -0.0432 21929TIP3 H122361 11.561 8.480 1.230 0.5045 0.2266 -0.5769 21929TIP3 H222362 11.480 8.530 1.348 0.8207 1.9831 -1.0831 21930TIP3 OH222363 8.442 0.421 10.436 0.1247 0.8426 -1.1645 21930TIP3 H122364 8.470 0.426 10.344 -0.4999 -0.9460 -1.4958 21930TIP3 H222365 8.518 0.450 10.486 1.1285 0.0430 -2.1910 21931TIP3 OH222366 7.692 1.747 3.842 0.1344 -0.6919 0.0296 21931TIP3 H122367 7.599 1.750 3.818 -0.2874 1.3636 1.6013 21931TIP3 H222368 7.734 1.807 3.781 0.1018 -0.2466 0.4358 21932TIP3 OH222369 10.033 0.552 4.807 0.1926 -0.2181 0.5406 21932TIP3 H122370 10.085 0.592 4.738 -0.6136 1.8639 1.0624 21932TIP3 H222371 10.036 0.615 4.879 -0.8985 -1.2594 1.5460 21933TIP3 OH222372 6.985 3.700 10.237 -0.8148 -0.0739 -0.1067 21933TIP3 H122373 7.072 3.671 10.266 -1.2092 -0.3307 0.8828 21933TIP3 H222374 6.933 3.619 10.234 -1.1759 0.1560 -0.0893 21934TIP3 OH222375 9.777 9.862 1.014 -0.0474 0.0488 -0.3503 21934TIP3 H122376 9.872 9.856 1.006 0.3859 1.9479 1.9190 21934TIP3 H222377 9.757 9.954 0.995 -1.3030 -0.1160 0.0417 21935TIP3 OH222378 8.304 2.265 4.159 0.1470 1.0547 0.3646 21935TIP3 H122379 8.338 2.245 4.246 -0.1188 2.0219 0.7145 21935TIP3 H222380 8.250 2.189 4.136 1.3686 0.1551 0.4121 21936TIP3 OH222381 8.458 10.379 10.740 0.0411 -0.7418 0.1386 21936TIP3 H122382 8.528 10.318 10.716 -0.3430 -0.9612 -0.4270 21936TIP3 H222383 8.471 10.454 10.683 -0.8178 -1.2261 -0.7241 21937TIP3 OH222384 8.753 9.922 1.995 0.3679 -0.0536 -0.0694 21937TIP3 H122385 8.671 9.950 2.037 0.1307 -0.3117 -0.3530 21937TIP3 H222386 8.811 9.997 2.004 -1.2544 1.9247 -3.6222 21938TIP3 OH222387 4.665 5.533 9.789 -0.3071 0.2674 0.8952 21938TIP3 H122388 4.642 5.549 9.698 1.8388 -0.0689 0.2309 21938TIP3 H222389 4.590 5.486 9.826 -1.3898 0.8090 -0.5589 21939TIP3 OH222390 6.645 2.898 12.406 0.3315 0.4291 -0.2779 21939TIP3 H122391 6.572 2.839 12.418 1.0197 -0.0576 2.2636 21939TIP3 H222392 6.607 2.986 12.414 -0.0265 0.1839 0.8335 21940TIP3 OH222393 4.389 3.473 11.260 0.0659 -0.2816 0.4990 21940TIP3 H122394 4.421 3.461 11.350 -1.0815 4.9622 1.9459 21940TIP3 H222395 4.459 3.520 11.215 0.4981 -2.5812 -1.4469 21941TIP3 OH222396 6.071 10.572 9.048 0.3935 -0.3791 -0.9574 21941TIP3 H122397 6.088 10.651 9.100 -0.0860 -2.2098 2.2306 21941TIP3 H222398 6.158 10.533 9.034 0.5240 0.1206 -1.5975 21942TIP3 OH222399 5.054 6.707 4.420 0.1907 0.4150 0.2312 21942TIP3 H122400 4.960 6.709 4.403 0.2635 1.2579 -0.1334 21942TIP3 H222401 5.087 6.787 4.380 1.5726 -1.3557 -2.4605 21943TIP3 OH222402 7.482 3.902 13.109 -0.3147 0.0559 -0.6334 21943TIP3 H122403 7.431 3.925 13.031 1.6933 -1.8693 -2.6609 21943TIP3 H222404 7.462 3.810 13.125 0.0778 0.1503 0.5205 21944TIP3 OH222405 3.536 11.093 9.329 -0.1722 0.0342 -0.2624 21944TIP3 H122406 3.444 11.087 9.355 0.0227 -2.4365 0.1094 21944TIP3 H222407 3.578 11.021 9.374 2.0641 1.3447 -0.1270 21945TIP3 OH222408 9.085 10.183 9.959 0.2219 0.0340 0.1557 21945TIP3 H122409 9.106 10.110 10.017 -1.9911 -0.2045 0.7465 21945TIP3 H222410 9.057 10.253 10.019 0.8818 0.8590 -0.4814 21946TIP3 OH222411 4.558 11.063 4.028 0.0040 0.0933 -0.2124 21946TIP3 H122412 4.648 11.052 4.059 0.1970 -0.8727 -1.0624 21946TIP3 H222413 4.522 10.975 4.026 -0.7028 0.3837 -0.6486 21947TIP3 OH222414 2.954 7.505 0.701 0.3908 0.0845 -0.0012 21947TIP3 H122415 2.998 7.510 0.786 -0.8042 -1.1238 0.7395 21947TIP3 H222416 2.907 7.422 0.704 -1.1562 0.8733 -1.1117 21948TIP3 OH222417 8.323 1.699 12.025 0.3091 0.0096 -0.3688 21948TIP3 H122418 8.356 1.708 11.936 0.1986 -1.0473 -0.5318 21948TIP3 H222419 8.323 1.788 12.060 -0.8527 0.6397 -1.8507 21949TIP3 OH222420 3.128 2.535 8.190 0.1315 -0.3393 -0.4635 21949TIP3 H122421 3.063 2.507 8.125 -0.2691 1.4122 -0.8473 21949TIP3 H222422 3.079 2.545 8.271 -0.4529 2.3395 -1.0583 21950TIP3 OH222423 6.612 8.312 0.762 -0.3690 -0.1352 0.1667 21950TIP3 H122424 6.599 8.259 0.684 -1.0722 1.3168 -0.7562 21950TIP3 H222425 6.528 8.308 0.808 -0.2708 -0.1952 0.3420 21951TIP3 OH222426 6.429 10.747 2.451 -0.5148 -0.2186 -0.4429 21951TIP3 H122427 6.371 10.807 2.496 1.3493 1.6512 -0.3543 21951TIP3 H222428 6.517 10.772 2.480 0.4361 -2.0861 -1.5007 21952TIP3 OH222429 2.788 11.585 12.949 -0.1238 0.0941 0.1183 21952TIP3 H122430 2.846 11.510 12.962 -0.5641 -0.1092 1.0011 21952TIP3 H222431 2.841 11.661 12.973 -0.2116 -0.0894 0.9068 21953TIP3 OH222432 4.029 8.943 11.429 0.2005 0.1423 -0.1592 21953TIP3 H122433 4.100 8.911 11.374 0.4898 1.1488 -0.4001 21953TIP3 H222434 3.950 8.906 11.390 0.3942 0.8999 -1.3225 21954TIP3 OH222435 11.039 6.873 2.754 0.0772 -0.5316 0.3980 21954TIP3 H122436 10.952 6.835 2.740 0.4327 -1.3291 0.2732 21954TIP3 H222437 11.093 6.835 2.685 0.2879 0.8124 -0.2125 21955TIP3 OH222438 3.091 0.727 4.335 -0.4074 -0.0798 0.0808 21955TIP3 H122439 3.099 0.755 4.427 -2.1357 -0.1644 0.2858 21955TIP3 H222440 2.998 0.739 4.314 -0.0722 -0.2098 -1.6243 21956TIP3 OH222441 9.256 4.256 8.606 0.5906 -0.3061 -0.0494 21956TIP3 H122442 9.275 4.164 8.591 -0.6905 -0.5700 -0.1382 21956TIP3 H222443 9.194 4.280 8.537 0.0052 0.3017 0.6616 21957TIP3 OH222444 3.000 11.431 11.002 -0.0663 0.2023 0.2088 21957TIP3 H122445 2.954 11.349 11.020 1.2859 -0.2677 1.7679 21957TIP3 H222446 2.990 11.482 11.082 0.6570 0.8008 -0.0759 21958TIP3 OH222447 10.829 2.761 8.880 -0.6335 -0.0617 -0.0557 21958TIP3 H122448 10.803 2.669 8.873 1.7100 -0.7054 -1.5527 21958TIP3 H222449 10.756 2.810 8.840 -1.9082 -1.2249 0.7526 21959TIP3 OH222450 6.478 2.724 13.050 -0.4433 0.0453 0.2399 21959TIP3 H122451 6.475 2.634 13.082 2.1097 0.0985 0.8573 21959TIP3 H222452 6.562 2.758 13.081 0.4609 1.3911 -3.2290 21960TIP3 OH222453 3.004 3.699 10.422 0.1491 -0.1149 -0.5219 21960TIP3 H122454 2.994 3.729 10.332 0.4503 0.9743 -0.2069 21960TIP3 H222455 3.048 3.772 10.467 -1.3646 0.0049 0.8628 21961TIP3 OH222456 11.466 10.945 2.276 0.1136 1.0746 0.2453 21961TIP3 H122457 11.460 10.941 2.372 -0.4581 0.1042 0.1848 21961TIP3 H222458 11.502 10.860 2.251 -1.0352 0.7965 -0.4926 21962TIP3 OH222459 8.212 9.038 0.173 0.2764 0.2996 0.1784 21962TIP3 H122460 8.172 9.124 0.180 0.7694 0.7934 -2.2335 21962TIP3 H222461 8.275 9.046 0.101 0.8107 -1.8917 0.3232 21963TIP3 OH222462 3.346 4.092 10.969 0.2911 0.1200 0.3424 21963TIP3 H122463 3.372 4.165 10.913 0.4239 -0.2457 -0.0783 21963TIP3 H222464 3.383 4.014 10.927 0.6911 -0.1289 1.1148 21964TIP3 OH222465 3.194 3.891 2.862 -0.2204 0.2974 -0.5171 21964TIP3 H122466 3.206 3.942 2.943 -0.6836 0.7907 -0.7554 21964TIP3 H222467 3.134 3.820 2.887 -0.7123 0.7045 -0.5294 21965TIP3 OH222468 4.123 2.982 0.058 0.1282 0.2428 -0.2851 21965TIP3 H122469 4.210 3.022 0.053 -0.0812 1.3732 2.8930 21965TIP3 H222470 4.135 2.907 0.117 -1.1639 0.8001 0.7112 21966TIP3 OH222471 5.594 0.161 1.676 0.1605 0.4682 -0.0414 21966TIP3 H122472 5.545 0.221 1.733 -1.1219 -0.2368 -0.3641 21966TIP3 H222473 5.549 0.166 1.592 0.0630 -0.9077 -0.0918 21967TIP3 OH222474 3.922 2.369 1.664 -0.0196 -0.1853 0.3091 21967TIP3 H122475 3.958 2.404 1.583 0.6210 -0.3637 0.5154 21967TIP3 H222476 3.920 2.444 1.724 -1.7665 0.2887 -0.2664 21968TIP3 OH222477 6.062 3.386 0.914 0.6803 -0.3660 0.0903 21968TIP3 H122478 6.108 3.422 0.990 1.0808 -1.4869 0.4063 21968TIP3 H222479 6.005 3.457 0.884 1.7660 0.6752 0.3956 21969TIP3 OH222480 11.732 2.511 2.731 -0.5826 0.0997 0.4091 21969TIP3 H122481 11.649 2.556 2.718 -0.4839 1.2554 3.1678 21969TIP3 H222482 11.723 2.467 2.816 1.3940 -0.2673 0.4738 21970TIP3 OH222483 5.640 6.870 2.360 0.4661 0.1850 0.1334 21970TIP3 H122484 5.648 6.892 2.267 -2.7019 -0.1498 -0.3203 21970TIP3 H222485 5.578 6.934 2.395 -2.1940 -2.5134 0.8009 21971TIP3 OH222486 5.348 8.534 3.708 0.2530 0.1535 -0.0243 21971TIP3 H122487 5.424 8.532 3.650 1.1241 -2.3749 1.0634 21971TIP3 H222488 5.291 8.464 3.677 -0.9931 1.0783 0.0595 21972TIP3 OH222489 9.617 8.036 2.494 -0.8263 -0.1324 0.1677 21972TIP3 H122490 9.572 7.953 2.477 0.6346 -1.0441 0.4965 21972TIP3 H222491 9.628 8.038 2.589 0.2597 -0.2023 0.0559 21973TIP3 OH222492 0.140 3.573 10.456 -0.9383 0.5067 0.3233 21973TIP3 H122493 0.069 3.634 10.475 -1.3925 0.2790 -0.6039 21973TIP3 H222494 0.190 3.615 10.386 -0.3681 0.4876 0.7076 21974TIP3 OH222495 2.148 2.506 0.962 0.0342 -0.2918 0.1003 21974TIP3 H122496 2.231 2.554 0.956 0.9135 -1.5634 1.5672 21974TIP3 H222497 2.083 2.574 0.984 0.4162 0.9130 -2.1755 21975TIP3 OH222498 8.274 0.085 12.204 -0.6166 -0.3464 -0.1053 21975TIP3 H122499 8.258 0.024 12.132 -0.2238 1.3651 -1.7085 21975TIP3 H222500 8.359 0.124 12.184 -0.9704 0.8992 0.7392 21976TIP3 OH222501 8.253 7.360 13.004 0.5550 -0.0863 0.2689 21976TIP3 H122502 8.166 7.359 13.042 0.3941 -1.9246 -0.0564 21976TIP3 H222503 8.297 7.435 13.045 -0.6421 -0.1015 1.6361 21977TIP3 OH222504 2.604 10.735 2.167 -0.2717 0.3271 0.5445 21977TIP3 H122505 2.532 10.782 2.124 -0.4692 -1.5384 -1.3069 21977TIP3 H222506 2.677 10.798 2.165 -1.5758 2.0039 1.8604 21978TIP3 OH222507 5.940 9.678 11.657 -0.0176 -0.6325 -0.5641 21978TIP3 H122508 5.947 9.703 11.565 1.6740 0.7747 -0.1059 21978TIP3 H222509 5.987 9.747 11.704 1.9712 -2.9439 1.0761 21979TIP3 OH222510 1.808 10.845 10.661 -0.6830 -0.3834 0.4219 21979TIP3 H122511 1.841 10.759 10.636 -0.4850 -0.3705 0.6335 21979TIP3 H222512 1.725 10.854 10.615 0.5387 0.4133 -1.8023 21980TIP3 OH222513 5.101 4.956 10.992 0.2296 -0.2520 -0.1697 21980TIP3 H122514 5.017 4.999 10.975 -0.2377 -1.7275 -1.8259 21980TIP3 H222515 5.159 4.989 10.924 1.1407 0.9563 1.1150 21981TIP3 OH222516 4.537 9.894 11.458 0.1389 0.0379 -0.2481 21981TIP3 H122517 4.611 9.846 11.421 1.4283 1.9182 -0.2345 21981TIP3 H222518 4.490 9.927 11.382 -1.2276 -1.7945 -0.2862 21982TIP3 OH222519 9.731 4.018 9.162 -0.3404 -0.2919 0.2708 21982TIP3 H122520 9.722 4.105 9.202 -0.7669 -0.1808 -0.0528 21982TIP3 H222521 9.777 3.966 9.227 1.3230 0.5948 -0.1518 21983TIP3 OH222522 3.100 9.759 12.559 0.0908 0.1046 0.1878 21983TIP3 H122523 3.057 9.740 12.642 -0.9998 -0.1648 -0.4131 21983TIP3 H222524 3.053 9.705 12.495 -0.6543 2.0548 -0.9870 21984TIP3 OH222525 7.503 10.986 12.592 0.0594 0.3977 -0.2032 21984TIP3 H122526 7.469 11.061 12.544 -1.3327 -0.4564 -0.6187 21984TIP3 H222527 7.428 10.954 12.643 0.6791 -0.5549 0.1411 21985TIP3 OH222528 11.708 9.411 3.113 0.5358 -0.3759 -0.1236 21985TIP3 H122529 11.749 9.325 3.101 -0.5913 -1.1630 1.3882 21985TIP3 H222530 11.701 9.421 3.207 -0.9510 0.6008 -0.3157 21986TIP3 OH222531 0.980 9.756 3.711 -0.2809 0.0428 -0.3925 21986TIP3 H122532 0.965 9.747 3.617 -0.5268 0.5774 -0.4113 21986TIP3 H222533 0.963 9.849 3.729 -0.4682 -0.1048 0.2207 21987TIP3 OH222534 6.076 11.777 0.813 0.0975 0.0244 -0.8598 21987TIP3 H122535 6.141 11.733 0.759 -0.3740 0.1120 -1.5099 21987TIP3 H222536 6.030 11.707 0.858 -0.3089 -0.1341 -1.5013 21988TIP3 OH222537 8.412 6.331 2.017 -0.1285 -0.5328 -0.1705 21988TIP3 H122538 8.442 6.379 2.094 -0.5518 0.0663 -0.3708 21988TIP3 H222539 8.316 6.337 2.021 -0.1510 -0.4431 -0.7821 21989TIP3 OH222540 11.504 11.266 11.279 -0.5019 0.6094 0.6938 21989TIP3 H122541 11.559 11.314 11.341 -0.6193 -0.9293 2.0485 21989TIP3 H222542 11.507 11.176 11.309 -2.9283 0.2839 0.1858 21990TIP3 OH222543 8.940 0.141 11.409 -0.0111 0.1329 -0.0482 21990TIP3 H122544 8.902 0.226 11.389 0.1905 0.7246 1.8770 21990TIP3 H222545 8.865 0.081 11.414 -0.0238 -0.2361 -3.0531 21991TIP3 OH222546 4.860 11.620 12.923 -0.2987 -0.1402 0.3269 21991TIP3 H122547 4.844 11.647 13.013 -1.9834 -0.7819 0.2569 21991TIP3 H222548 4.894 11.531 12.930 -0.7993 -0.3323 0.3145 21992TIP3 OH222549 10.968 2.744 12.702 -0.5188 0.3412 -0.1417 21992TIP3 H122550 10.963 2.670 12.641 0.3399 0.1451 0.0133 21992TIP3 H222551 10.877 2.762 12.725 -0.8361 0.1559 -1.1645 21993TIP3 OH222552 1.847 0.884 11.398 -0.6292 0.4966 0.0307 21993TIP3 H122553 1.892 0.857 11.478 -1.2802 1.5347 0.7755 21993TIP3 H222554 1.792 0.808 11.374 1.2472 -0.6839 -0.7536 21994TIP3 OH222555 1.349 0.452 10.657 -0.0452 0.2218 -0.1283 21994TIP3 H122556 1.360 0.547 10.669 -2.4977 0.4033 1.5678 21994TIP3 H222557 1.338 0.419 10.746 0.7206 -1.6732 -0.7045 21995TIP3 OH222558 9.683 7.517 9.845 -0.9868 0.4999 0.4464 21995TIP3 H122559 9.718 7.530 9.933 -0.6566 -0.9121 0.5487 21995TIP3 H222560 9.680 7.422 9.834 -1.7227 0.6405 -0.7946 21996TIP3 OH222561 3.411 9.141 2.134 -0.5297 -0.5827 -0.2311 21996TIP3 H122562 3.395 9.220 2.185 -1.1553 -0.4386 -0.6387 21996TIP3 H222563 3.347 9.078 2.167 -1.0869 -0.4223 -0.9617 21997TIP3 OH222564 11.304 7.156 1.453 -0.0258 -0.3477 -0.1699 21997TIP3 H122565 11.380 7.187 1.502 0.4927 0.4412 -1.4005 21997TIP3 H222566 11.267 7.235 1.414 -0.9043 -0.8428 -0.3561 21998TIP3 OH222567 3.998 6.856 10.073 -0.2910 -0.6926 0.9241 21998TIP3 H122568 3.974 6.819 10.158 0.9448 -0.8037 1.2439 21998TIP3 H222569 4.078 6.905 10.090 -0.4703 -0.0358 -0.0256 21999TIP3 OH222570 11.111 2.948 9.092 -0.2488 0.3390 0.1918 21999TIP3 H122571 11.078 2.865 9.126 -1.1342 0.2088 -0.9351 21999TIP3 H222572 11.202 2.952 9.123 -1.0384 0.3513 2.7314 22000TIP3 OH222573 0.890 10.153 2.696 0.3016 -0.1598 -0.2938 22000TIP3 H122574 0.975 10.176 2.658 1.1400 -2.7124 -0.1639 22000TIP3 H222575 0.826 10.196 2.639 1.6509 1.1634 -0.8799 22001TIP3 OH222576 0.184 5.648 1.005 0.9330 -0.1600 0.3172 22001TIP3 H122577 0.232 5.701 0.940 -0.8871 0.5061 -0.5391 22001TIP3 H222578 0.137 5.584 0.953 -0.4783 0.3137 0.9688 22002TIP3 OH222579 1.248 5.572 8.164 -0.1373 -0.1789 -0.0181 22002TIP3 H122580 1.224 5.665 8.173 -0.8350 -0.2605 -0.8519 22002TIP3 H222581 1.164 5.526 8.166 -0.1668 -0.4821 -2.9669 22003TIP3 OH222582 8.537 9.211 2.639 0.2169 0.3986 -0.1883 22003TIP3 H122583 8.447 9.214 2.607 0.7195 -0.8650 -1.9020 22003TIP3 H222584 8.589 9.249 2.568 1.1893 -0.6500 -0.0689 22004TIP3 OH222585 3.665 8.111 12.328 -0.4146 0.0626 -0.2199 22004TIP3 H122586 3.618 8.194 12.333 -2.0185 -0.8656 1.1365 22004TIP3 H222587 3.640 8.065 12.408 2.2371 -0.8210 0.2109 22005TIP3 OH222588 8.791 1.905 11.915 -0.8554 -1.0215 -0.2583 22005TIP3 H122589 8.836 1.863 11.842 0.0695 0.0814 -0.3565 22005TIP3 H222590 8.844 1.884 11.992 -0.6936 -0.5015 -0.2256 22006TIP3 OH222591 11.814 9.719 9.601 -0.5570 -0.8957 -0.0337 22006TIP3 H122592 11.855 9.666 9.533 -0.8389 -1.2667 0.0831 22006TIP3 H222593 11.736 9.669 9.627 -1.1554 -0.1465 -0.3447 22007TIP3 OH222594 9.379 0.913 11.906 0.2925 -0.2233 -0.4044 22007TIP3 H122595 9.327 0.993 11.897 -0.4028 -0.6967 -0.7530 22007TIP3 H222596 9.338 0.852 11.845 1.3920 -0.5566 -0.8317 22008TIP3 OH222597 2.037 11.413 9.249 -0.3523 -0.1028 -0.1474 22008TIP3 H122598 2.109 11.431 9.188 -0.7171 2.0904 -0.0373 22008TIP3 H222599 1.995 11.334 9.214 2.0892 -1.4762 -0.1871 22009TIP3 OH222600 0.622 4.100 1.329 0.2886 0.3056 0.0130 22009TIP3 H122601 0.591 4.162 1.263 0.3749 2.1288 1.5949 22009TIP3 H222602 0.680 4.041 1.282 3.4609 3.8494 -1.0020 22010TIP3 OH222603 11.415 0.653 4.113 0.4089 -0.2752 0.1055 22010TIP3 H122604 11.400 0.697 4.197 -0.2058 -0.2727 -0.0056 22010TIP3 H222605 11.405 0.560 4.132 0.3106 -0.2772 0.0441 22011TIP3 OH222606 11.674 2.658 2.184 -0.1253 0.0908 0.1396 22011TIP3 H122607 11.742 2.600 2.220 2.1501 2.4011 -0.1514 22011TIP3 H222608 11.668 2.631 2.092 -1.0847 -1.4001 0.5993 22012TIP3 OH222609 11.480 11.610 11.838 0.6611 -0.1416 0.3304 22012TIP3 H122610 11.572 11.616 11.864 0.6971 0.3303 0.1041 22012TIP3 H222611 11.472 11.524 11.796 1.6754 0.9087 -2.2332 22013TIP3 OH222612 2.128 3.307 0.253 0.5385 0.0929 0.9399 22013TIP3 H122613 2.044 3.262 0.242 0.4044 0.2118 1.4516 22013TIP3 H222614 2.132 3.368 0.179 1.7387 -2.2624 -1.0900 22014TIP3 OH222615 4.330 7.225 2.326 0.0143 0.0799 0.1660 22014TIP3 H122616 4.361 7.248 2.413 -1.1716 -0.1303 0.6636 22014TIP3 H222617 4.321 7.309 2.280 -2.2787 0.5334 1.2830 22015TIP3 OH222618 3.681 1.489 9.661 -0.2793 -0.2296 0.0197 22015TIP3 H122619 3.775 1.502 9.664 -0.2937 -0.1705 1.8328 22015TIP3 H222620 3.645 1.565 9.707 -1.1575 -0.5923 -0.0405 22016TIP3 OH222621 8.495 6.587 11.805 -0.0704 -0.1755 0.1705 22016TIP3 H122622 8.473 6.495 11.823 1.4264 -0.9746 -1.6846 22016TIP3 H222623 8.585 6.583 11.771 0.6758 2.1978 1.6980 22017TIP3 OH222624 6.693 10.579 8.618 0.0545 -0.4998 -0.0044 22017TIP3 H122625 6.656 10.638 8.553 1.1575 0.0533 -0.1493 22017TIP3 H222626 6.785 10.603 8.623 0.4517 -1.9668 0.2059 22018TIP3 OH222627 4.938 10.974 10.856 0.5734 0.0739 -0.7207 22018TIP3 H122628 4.964 11.019 10.936 4.7669 -0.0152 -1.7989 22018TIP3 H222629 4.900 11.042 10.800 -2.2537 0.1599 1.1286 22019TIP3 OH222630 4.353 0.379 0.935 -0.1433 -0.0004 0.2657 22019TIP3 H122631 4.269 0.360 0.977 0.5051 -0.4517 1.4012 22019TIP3 H222632 4.400 0.296 0.936 0.8673 0.5550 0.9301 22020TIP3 OH222633 1.116 10.492 3.521 0.3132 -0.1247 -0.2648 22020TIP3 H122634 1.207 10.499 3.493 -0.4063 -0.4525 -2.9138 22020TIP3 H222635 1.086 10.409 3.485 -2.0033 1.5962 -2.6818 22021TIP3 OH222636 11.103 11.585 0.926 0.5123 0.0586 -0.0953 22021TIP3 H122637 11.072 11.559 1.013 -0.0755 0.0580 -0.2979 22021TIP3 H222638 11.048 11.660 0.904 -0.5252 -0.9675 -1.1699 22022TIP3 OH222639 7.639 7.590 3.040 -0.1702 0.5105 -0.2430 22022TIP3 H122640 7.608 7.545 3.119 1.7418 1.9247 1.4223 22022TIP3 H222641 7.726 7.553 3.025 0.7882 2.4450 0.2362 22023TIP3 OH222642 5.630 4.143 0.047 0.0906 0.1378 0.0237 22023TIP3 H122643 5.697 4.188 0.099 0.3583 -0.7067 0.4230 22023TIP3 H222644 5.631 4.053 0.080 -0.7498 -0.0515 -0.4557 22024TIP3 OH222645 6.305 10.568 11.871 0.2766 -0.1011 -0.6765 22024TIP3 H122646 6.398 10.591 11.873 0.9516 -2.6272 1.1791 22024TIP3 H222647 6.285 10.561 11.778 1.8146 0.8819 -1.1337 22025TIP3 OH222648 10.759 9.154 10.916 0.4691 -0.7220 0.1356 22025TIP3 H122649 10.718 9.177 10.832 -1.4966 0.6548 1.3970 22025TIP3 H222650 10.840 9.204 10.917 -1.1955 2.1982 0.5053 22026TIP3 OH222651 11.473 4.192 10.647 0.1446 0.0059 0.3170 22026TIP3 H122652 11.495 4.284 10.659 0.2637 -0.1086 1.0262 22026TIP3 H222653 11.419 4.170 10.723 1.4868 -0.9318 1.0312 22027TIP3 OH222654 4.068 8.749 3.923 -0.4217 0.5050 1.0176 22027TIP3 H122655 4.033 8.781 4.007 1.3352 2.5261 1.0389 22027TIP3 H222656 4.031 8.660 3.915 -1.0900 0.4557 3.6394 22028TIP3 OH222657 3.378 8.671 2.150 -0.0114 0.0453 0.0392 22028TIP3 H122658 3.415 8.680 2.238 -0.8632 0.6621 0.3441 22028TIP3 H222659 3.304 8.611 2.162 -0.3583 0.4270 -0.1868 22029TIP3 OH222660 11.598 5.391 1.720 0.3690 -0.2491 0.0208 22029TIP3 H122661 11.666 5.325 1.732 0.4706 -0.3758 -1.0821 22029TIP3 H222662 11.549 5.392 1.802 2.5741 0.8706 1.3978 22030TIP3 OH222663 7.030 5.405 2.473 -0.9768 0.2296 0.3416 22030TIP3 H122664 7.035 5.497 2.449 -1.1878 -0.0020 -0.6450 22030TIP3 H222665 7.120 5.382 2.497 -1.0672 0.8750 1.3497 22031TIP3 OH222666 8.852 10.592 2.940 -0.3156 -0.0204 0.0163 22031TIP3 H122667 8.773 10.624 2.985 -0.4537 -0.0818 -0.1822 22031TIP3 H222668 8.831 10.502 2.918 -0.6230 0.2871 -1.0164 22032TIP3 OH222669 6.583 2.643 1.015 0.0298 0.7348 -0.2324 22032TIP3 H122670 6.550 2.665 0.928 0.8445 0.5857 -0.5927 22032TIP3 H222671 6.507 2.607 1.061 0.0901 -1.4622 -1.6757 22033TIP3 OH222672 3.439 8.374 11.543 0.5777 0.3599 0.0111 22033TIP3 H122673 3.423 8.280 11.555 1.7062 0.0078 -0.9865 22033TIP3 H222674 3.507 8.395 11.606 -1.6877 1.2369 2.3368 22034TIP3 OH222675 10.128 10.056 0.770 -0.0983 0.2983 0.1365 22034TIP3 H122676 10.146 9.976 0.720 -1.9863 0.6030 -1.1516 22034TIP3 H222677 10.068 10.027 0.839 -2.2709 0.8224 -1.4312 22035TIP3 OH222678 5.350 0.365 4.229 -0.2533 0.3075 -0.0018 22035TIP3 H122679 5.260 0.380 4.258 -0.3821 0.5868 -0.5277 22035TIP3 H222680 5.352 0.272 4.205 -1.1424 0.8283 -2.4043 22036TIP3 OH222681 5.946 8.403 2.887 -0.2446 0.6803 0.2050 22036TIP3 H122682 5.960 8.382 2.979 -1.9511 2.0660 0.8184 22036TIP3 H222683 5.937 8.317 2.844 0.9923 0.0111 1.2129 22037TIP3 OH222684 9.949 10.356 2.114 0.0305 0.0044 -0.8440 22037TIP3 H122685 9.997 10.425 2.069 -0.7730 0.9732 -0.2605 22037TIP3 H222686 9.906 10.308 2.044 0.8027 -0.0773 -1.2760 22038TIP3 OH222687 6.725 7.995 0.789 0.6241 0.3246 -0.5780 22038TIP3 H122688 6.642 7.987 0.838 0.6081 -0.1201 -0.6754 22038TIP3 H222689 6.704 8.053 0.716 0.4297 0.3121 -0.5328 22039TIP3 OH222690 4.578 2.233 10.409 0.9845 0.3181 0.1637 22039TIP3 H122691 4.500 2.209 10.459 1.5928 2.6271 2.4983 22039TIP3 H222692 4.641 2.164 10.427 0.2152 -0.4030 0.1346 22040TIP3 OH222693 5.143 10.881 12.496 0.1735 -0.0127 0.4591 22040TIP3 H122694 5.049 10.866 12.501 0.0472 0.9873 2.1142 22040TIP3 H222695 5.153 10.962 12.446 -0.1180 1.4653 2.6276 22041TIP3 OH222696 10.167 9.282 8.784 0.1172 0.6112 -0.0610 22041TIP3 H122697 10.144 9.357 8.839 -0.6474 1.8701 -1.9667 22041TIP3 H222698 10.245 9.245 8.824 -0.2499 1.6121 1.6819 22042TIP3 OH222699 8.854 4.538 0.794 -0.5260 0.0483 -0.7921 22042TIP3 H122700 8.901 4.455 0.790 0.4610 0.4106 1.4682 22042TIP3 H222701 8.922 4.604 0.800 -1.3163 0.9577 -1.4333 22043TIP3 OH222702 4.255 1.862 1.019 -0.2774 -0.1435 -0.0808 22043TIP3 H122703 4.261 1.811 1.099 -0.6512 1.2718 0.9016 22043TIP3 H222704 4.334 1.917 1.020 0.1783 -0.7581 -1.1660 22044TIP3 OH222705 10.704 2.761 12.748 0.1338 0.5221 0.5874 22044TIP3 H122706 10.677 2.832 12.807 -1.0050 0.0865 0.5973 22044TIP3 H222707 10.663 2.783 12.665 1.5147 0.9873 -0.0061 22045TIP3 OH222708 2.845 11.050 -0.011 -0.6303 -0.6421 0.0737 22045TIP3 H122709 2.820 10.997 0.065 -0.7216 -2.3804 -1.1042 22045TIP3 H222710 2.761 11.076 -0.050 -0.5840 -0.3077 0.1962 22046TIP3 OH222711 3.334 4.168 3.476 0.5455 -0.0456 0.0441 22046TIP3 H122712 3.378 4.215 3.547 0.7831 -1.8256 1.1580 22046TIP3 H222713 3.255 4.218 3.458 -1.1449 -1.0243 3.7063 22047TIP3 OH222714 8.848 4.482 12.571 -0.5043 0.7770 0.2622 22047TIP3 H122715 8.875 4.408 12.516 -2.3512 0.1507 0.1187 22047TIP3 H222716 8.921 4.495 12.631 0.3347 -0.4437 -0.4414 22048TIP3 OH222717 9.521 0.979 12.284 -0.0725 -0.1669 -0.0829 22048TIP3 H122718 9.463 1.052 12.307 -2.2088 -2.0860 0.9537 22048TIP3 H222719 9.524 0.924 12.362 1.1123 -1.4505 -0.9743 22049TIP3 OH222720 7.592 3.202 2.143 0.4537 -0.3959 -0.0983 22049TIP3 H122721 7.649 3.226 2.070 0.8724 -0.0696 0.3283 22049TIP3 H222722 7.554 3.118 2.117 -2.6416 1.5288 -2.5660 22050TIP3 OH222723 10.497 6.490 0.190 0.6147 0.7708 0.3345 22050TIP3 H122724 10.422 6.532 0.232 0.8506 2.6723 -1.0361 22050TIP3 H222725 10.552 6.562 0.160 1.5230 -0.5253 -1.3161 22051TIP3 OH222726 8.666 11.246 3.518 0.1030 -0.3662 -0.0693 22051TIP3 H122727 8.600 11.310 3.546 0.1197 0.0019 -0.8354 22051TIP3 H222728 8.665 11.252 3.423 1.5139 -0.0839 -0.0870 22052TIP3 OH222729 10.164 5.536 1.964 0.1945 0.0929 -0.3486 22052TIP3 H122730 10.245 5.557 1.918 0.3056 0.8647 0.1772 22052TIP3 H222731 10.188 5.463 2.021 1.0066 1.3765 1.0489 22053TIP3 OH222732 6.872 8.039 11.627 -0.1100 0.5400 -0.1456 22053TIP3 H122733 6.811 8.093 11.678 2.4286 1.8309 1.7093 22053TIP3 H222734 6.878 7.957 11.675 -0.5370 0.3276 -0.4512 22054TIP3 OH222735 8.770 11.150 12.153 -0.3315 -0.3214 0.6219 22054TIP3 H122736 8.696 11.199 12.116 1.7425 0.2070 -3.4163 22054TIP3 H222737 8.818 11.215 12.204 -0.2391 0.6495 -0.6249 22055TIP3 OH222738 3.310 10.669 10.576 -0.6246 0.4579 0.1337 22055TIP3 H122739 3.259 10.747 10.598 0.8851 0.8063 2.6848 22055TIP3 H222740 3.393 10.703 10.543 -0.6265 -0.0901 -0.4470 22056TIP3 OH222741 7.734 9.724 3.113 0.0047 -0.0183 -0.8669 22056TIP3 H122742 7.749 9.806 3.158 -0.4226 -0.5924 0.3687 22056TIP3 H222743 7.811 9.712 3.057 -0.5872 1.8987 -2.1631 22057TIP3 OH222744 2.853 0.808 11.608 -0.3872 0.7097 -0.3877 22057TIP3 H122745 2.942 0.824 11.639 -0.4782 0.7748 -0.1606 22057TIP3 H222746 2.841 0.870 11.536 0.6666 -1.0206 -2.1588 22058TIP3 OH222747 11.567 3.190 12.970 -0.3464 -0.0554 -0.3613 22058TIP3 H122748 11.530 3.232 13.048 -1.7181 -1.0390 -0.4418 22058TIP3 H222749 11.635 3.131 13.003 1.0810 1.6030 -0.1884 22059TIP3 OH222750 4.468 0.735 10.553 -0.8597 -0.5582 0.3667 22059TIP3 H122751 4.480 0.826 10.526 0.7374 -1.2743 -1.6180 22059TIP3 H222752 4.374 0.720 10.546 -1.6069 1.6560 3.5065 22060TIP3 OH222753 8.363 7.788 4.466 -0.2073 0.0586 -0.0562 22060TIP3 H122754 8.434 7.734 4.499 -0.6459 -0.6900 -0.3072 22060TIP3 H222755 8.303 7.726 4.424 0.7867 1.0134 -3.1731 22061TIP3 OH222756 9.922 5.767 0.004 -0.3062 -0.1863 0.2493 22061TIP3 H122757 9.905 5.839 0.064 -2.6304 -0.2223 -0.2428 22061TIP3 H222758 9.871 5.694 0.040 1.7051 -1.5124 0.5466 22062TIP3 OH222759 1.072 9.610 11.364 0.6309 0.4429 0.3897 22062TIP3 H122760 1.074 9.522 11.403 1.4728 0.6593 0.8743 22062TIP3 H222761 1.123 9.664 11.424 0.2251 1.2451 0.0337 22063TIP3 OH222762 11.745 0.594 3.625 -0.0863 -0.0608 -0.3730 22063TIP3 H122763 11.690 0.639 3.561 0.2366 -0.9237 -1.2741 22063TIP3 H222764 11.692 0.592 3.705 -1.3307 -0.8114 -1.1983 22064TIP3 OH222765 5.328 10.552 3.510 -0.5594 -0.5155 0.0406 22064TIP3 H122766 5.322 10.610 3.585 -0.2163 -0.8454 0.3321 22064TIP3 H222767 5.254 10.576 3.454 0.5781 1.3908 -0.7059 22065TIP3 OH222768 5.933 2.377 3.424 0.5138 -0.3340 0.7445 22065TIP3 H122769 5.965 2.319 3.355 -1.2669 -0.5845 0.0781 22065TIP3 H222770 5.843 2.350 3.438 0.0915 1.3274 1.4515 22066TIP3 OH222771 3.754 2.136 2.342 0.3038 0.3108 -0.2284 22066TIP3 H122772 3.775 2.203 2.408 -3.8869 0.8078 0.9014 22066TIP3 H222773 3.731 2.059 2.393 -1.7741 0.3029 -1.0792 22067TIP3 OH222774 3.267 7.847 10.085 0.1733 0.4847 0.4025 22067TIP3 H122775 3.212 7.772 10.062 1.0115 -0.1267 0.3154 22067TIP3 H222776 3.335 7.810 10.142 0.8829 1.0735 -0.0405 22068TIP3 OH222777 2.695 5.932 1.841 -0.1864 0.2010 -0.2918 22068TIP3 H122778 2.776 5.983 1.837 -0.0354 -0.0888 -1.2458 22068TIP3 H222779 2.698 5.877 1.762 -1.3919 0.3127 -0.4255 22069TIP3 OH222780 0.982 2.838 13.144 0.0288 0.1276 -0.5902 22069TIP3 H122781 1.068 2.820 13.180 0.3085 -0.5970 -1.5798 22069TIP3 H222782 0.985 2.802 13.055 -1.0737 0.6725 -0.8666 22070TIP3 OH222783 8.705 1.723 0.376 0.1089 0.0600 1.1602 22070TIP3 H122784 8.750 1.750 0.296 0.2431 -1.8389 0.5271 22070TIP3 H222785 8.754 1.765 0.447 0.4494 1.1611 0.2917 22071TIP3 OH222786 5.442 8.010 12.201 0.3585 0.3327 0.2316 22071TIP3 H122787 5.377 8.076 12.223 -0.9538 -0.4600 -1.0717 22071TIP3 H222788 5.527 8.052 12.216 -0.4259 1.3264 2.1738 22072TIP3 OH222789 6.291 0.977 10.847 0.1584 0.7143 -0.3196 22072TIP3 H122790 6.315 0.884 10.856 0.2807 0.8629 1.1656 22072TIP3 H222791 6.283 1.008 10.937 0.2227 2.1828 -0.8000 22073TIP3 OH222792 2.725 7.126 0.405 -0.4029 0.1409 -0.1729 22073TIP3 H122793 2.658 7.191 0.384 -0.3320 0.5371 0.8164 22073TIP3 H222794 2.681 7.064 0.463 -0.3780 -0.5265 -0.8479 22074TIP3 OH222795 9.460 4.633 11.349 0.3350 0.2230 0.2984 22074TIP3 H122796 9.487 4.547 11.316 -1.3018 0.4997 -2.0274 22074TIP3 H222797 9.438 4.618 11.441 2.3178 -1.2826 0.5856 22075TIP3 OH222798 4.220 10.835 8.600 -0.7816 0.6687 -0.1118 22075TIP3 H122799 4.176 10.763 8.554 0.1247 -0.5128 0.7961 22075TIP3 H222800 4.298 10.852 8.549 -0.9434 0.9401 -0.2686 22076TIP3 OH222801 3.035 3.401 12.926 0.1185 0.2241 0.0673 22076TIP3 H122802 3.100 3.371 12.863 0.2379 -1.0159 0.7467 22076TIP3 H222803 2.971 3.330 12.931 0.4940 -0.0525 1.8695 22077TIP3 OH222804 10.566 1.377 3.975 -0.6429 0.0856 0.0553 22077TIP3 H122805 10.518 1.431 3.912 0.7600 -0.8828 -1.9467 22077TIP3 H222806 10.508 1.371 4.050 -2.1143 1.8564 -0.8588 22078TIP3 OH222807 1.830 8.132 9.481 0.5644 0.1845 0.3557 22078TIP3 H122808 1.863 8.043 9.494 0.0293 -0.0866 -0.0669 22078TIP3 H222809 1.852 8.178 9.562 -0.9762 -0.9041 1.4806 22079TIP3 OH222810 2.175 10.658 11.784 0.0456 -0.6983 0.1265 22079TIP3 H122811 2.211 10.638 11.871 -0.3260 -0.2931 0.3745 22079TIP3 H222812 2.100 10.714 11.801 0.1178 -0.4084 -0.4754 22080TIP3 OH222813 6.150 4.738 2.459 0.0644 -0.1996 0.6864 22080TIP3 H122814 6.153 4.716 2.552 1.0421 2.0810 1.2668 22080TIP3 H222815 6.211 4.677 2.418 1.2358 0.1114 1.8911 22081TIP3 OH222816 9.863 10.772 1.826 -0.2773 0.3930 -0.4229 22081TIP3 H122817 9.781 10.811 1.855 -0.0957 -0.5368 1.5320 22081TIP3 H222818 9.844 10.679 1.818 1.0676 -0.2270 2.3726 22082TIP3 OH222819 2.364 9.911 11.718 0.2044 0.0239 0.0517 22082TIP3 H122820 2.354 9.988 11.662 -0.3928 -2.5155 -3.6488 22082TIP3 H222821 2.439 9.931 11.774 -0.7537 3.7332 0.2468 22083TIP3 OH222822 3.629 0.979 12.117 -0.3396 0.1851 0.2766 22083TIP3 H122823 3.544 0.936 12.119 -0.2981 0.1140 1.5542 22083TIP3 H222824 3.661 0.966 12.028 -1.8803 0.6450 -0.3758 22084TIP3 OH222825 10.973 1.438 2.635 -0.0775 0.4231 -0.7544 22084TIP3 H122826 10.916 1.455 2.561 -2.4944 0.4204 1.0044 22084TIP3 H222827 11.004 1.349 2.622 -0.8722 0.2444 -1.4870 22085TIP3 OH222828 9.667 6.270 2.001 0.5469 -0.5039 0.3535 22085TIP3 H122829 9.581 6.250 2.039 0.9688 -2.0635 0.5577 22085TIP3 H222830 9.659 6.246 1.909 1.1662 -2.0968 0.6755 22086TIP3 OH222831 9.173 5.717 12.228 0.3146 -0.5354 0.2255 22086TIP3 H122832 9.145 5.693 12.316 -0.6136 2.3651 0.8002 22086TIP3 H222833 9.191 5.810 12.232 -0.3314 -0.1679 -2.7855 22087TIP3 OH222834 10.269 9.715 9.817 0.4795 -0.3887 0.4566 22087TIP3 H122835 10.186 9.689 9.779 1.1039 -0.9665 -0.5476 22087TIP3 H222836 10.266 9.680 9.907 -0.4971 -0.0827 0.5493 22088TIP3 OH222837 3.668 1.452 0.415 0.3983 -0.0739 0.2542 22088TIP3 H122838 3.764 1.444 0.418 0.3220 -1.4789 -0.0655 22088TIP3 H222839 3.638 1.363 0.398 -1.0047 0.2375 0.9728 22089TIP3 OH222840 3.407 4.769 10.673 0.5293 0.0751 0.2450 22089TIP3 H122841 3.450 4.743 10.755 0.8902 -2.0703 -0.5688 22089TIP3 H222842 3.321 4.726 10.677 0.5525 -0.0540 -0.4962 22090TIP3 OH222843 8.298 8.796 2.376 -0.3250 -0.1516 -0.0026 22090TIP3 H122844 8.350 8.729 2.332 0.7014 1.3757 -1.2356 22090TIP3 H222845 8.275 8.858 2.306 -0.4043 1.2767 1.2472 22091TIP3 OH222846 10.211 0.570 1.668 -0.1041 0.0389 0.2257 22091TIP3 H122847 10.139 0.573 1.731 -2.2129 0.5654 -2.0146 22091TIP3 H222848 10.264 0.647 1.688 -0.8327 0.3073 1.2131 22092TIP3 OH222849 6.823 9.366 12.598 0.7718 -0.3544 -0.3378 22092TIP3 H122850 6.919 9.366 12.603 0.8549 0.4624 -1.5291 22092TIP3 H222851 6.804 9.312 12.522 0.3736 0.7593 -1.0525 22093TIP3 OH222852 6.452 0.644 10.229 0.0253 -0.3251 0.0475 22093TIP3 H122853 6.479 0.713 10.168 -0.1294 -0.0980 0.2360 22093TIP3 H222854 6.387 0.593 10.180 2.6639 -2.5568 -1.4601 22094TIP3 OH222855 10.961 1.753 10.811 0.2060 -0.1763 -0.3331 22094TIP3 H122856 10.992 1.753 10.720 1.7771 -0.0919 0.1715 22094TIP3 H222857 11.013 1.685 10.853 -0.3455 -0.0501 0.5674 22095TIP3 OH222858 2.636 7.617 2.861 0.7530 0.0781 0.4783 22095TIP3 H122859 2.650 7.692 2.919 1.9737 0.6212 -0.4815 22095TIP3 H222860 2.600 7.656 2.781 -2.2747 -0.8058 1.2875 22096TIP3 OH222861 10.020 1.539 2.487 0.3127 0.4975 -0.2269 22096TIP3 H122862 10.035 1.623 2.445 -1.1085 0.3630 -1.0489 22096TIP3 H222863 10.105 1.494 2.481 0.3026 0.6710 -2.5519 22097TIP3 OH222864 9.530 3.562 3.980 -0.0586 -0.3232 0.1207 22097TIP3 H122865 9.524 3.478 4.027 -1.0123 0.4839 1.5135 22097TIP3 H222866 9.550 3.626 4.048 -0.4455 0.7549 -0.7500 22098TIP3 OH222867 8.942 0.003 12.439 -0.2065 -0.0506 -0.2545 22098TIP3 H122868 9.008 -0.066 12.428 -1.6434 -1.6485 0.6374 22098TIP3 H222869 8.978 0.078 12.391 1.9106 -1.0645 -0.3921 22099TIP3 OH222870 2.429 8.790 0.618 0.3422 -0.6987 -0.1904 22099TIP3 H122871 2.449 8.775 0.711 1.8394 0.8793 -0.2112 22099TIP3 H222872 2.406 8.882 0.613 2.5441 -0.1767 -1.7105 22100TIP3 OH222873 9.224 8.164 0.423 -0.2205 -0.1414 -0.0723 22100TIP3 H122874 9.280 8.089 0.405 -1.0249 -0.9363 0.5826 22100TIP3 H222875 9.136 8.135 0.397 -0.2921 1.2284 -1.5097 22101TIP3 OH222876 0.631 4.391 11.987 0.0080 -0.4778 -0.3243 22101TIP3 H122877 0.688 4.461 11.957 -1.2362 0.8285 0.2025 22101TIP3 H222878 0.658 4.375 12.077 0.2989 -0.6813 -0.4479 22102TIP3 OH222879 1.157 2.565 11.535 -0.1596 -0.2950 0.5050 22102TIP3 H122880 1.089 2.583 11.601 0.2340 2.6929 0.2115 22102TIP3 H222881 1.110 2.564 11.452 0.1159 2.4090 0.2307 22103TIP3 OH222882 0.136 6.436 11.017 0.1174 -0.3642 -0.8137 22103TIP3 H122883 0.091 6.393 11.090 1.6039 -1.1331 -0.2903 22103TIP3 H222884 0.066 6.474 10.964 -0.9882 0.6098 1.2383 22104TIP3 OH222885 9.775 11.699 4.487 0.3790 0.1934 0.5289 22104TIP3 H122886 9.744 11.772 4.541 -0.1877 0.5630 -0.2673 22104TIP3 H222887 9.728 11.623 4.521 2.8214 -0.3267 3.0205 22105TIP3 OH222888 2.869 5.088 10.821 -0.2034 -0.0218 -0.0563 22105TIP3 H122889 2.930 5.145 10.775 -0.4481 -1.0948 -1.8263 22105TIP3 H222890 2.888 5.101 10.913 1.9756 0.4701 -0.5319 22106TIP3 OH222891 9.855 3.694 4.485 1.3233 -0.2400 -0.0489 22106TIP3 H122892 9.782 3.637 4.461 -1.1872 2.7646 -0.1140 22106TIP3 H222893 9.876 3.671 4.575 -1.2209 0.2109 0.7286 22107TIP3 OH222894 0.337 8.730 9.312 0.6960 -0.1372 0.3190 22107TIP3 H122895 0.292 8.697 9.390 0.9238 0.5390 0.7445 22107TIP3 H222896 0.272 8.724 9.243 0.0925 0.4101 0.8299 22108TIP3 OH222897 6.316 1.190 0.817 0.3543 -0.2276 0.5749 22108TIP3 H122898 6.243 1.129 0.810 0.4049 -0.1758 -0.6968 22108TIP3 H222899 6.375 1.151 0.882 0.7597 -1.9375 -0.7452 22109TIP3 OH222900 0.363 10.120 1.173 0.3450 -0.0404 0.0639 22109TIP3 H122901 0.348 10.169 1.093 0.0380 0.3899 0.3834 22109TIP3 H222902 0.457 10.103 1.174 0.1238 -1.7510 -1.3717 22110TIP3 OH222903 3.046 8.425 2.019 -0.2255 -0.4038 -0.3885 22110TIP3 H122904 3.053 8.482 1.942 2.0626 -1.8004 -1.3302 22110TIP3 H222905 3.034 8.484 2.092 1.1243 1.2709 -1.4375 22111TIP3 OH222906 4.796 9.767 1.271 -0.1855 1.1073 0.0987 22111TIP3 H122907 4.750 9.747 1.189 0.0359 -0.1101 0.2445 22111TIP3 H222908 4.739 9.731 1.339 1.3526 -1.2940 0.2338 22112TIP3 OH222909 8.556 6.009 0.935 0.0802 0.1124 0.9337 22112TIP3 H122910 8.650 6.006 0.952 0.1358 -0.1404 0.5906 22112TIP3 H222911 8.536 6.103 0.926 0.3430 0.1510 0.7497 22113TIP3 OH222912 7.537 6.508 2.831 0.2238 -0.2790 0.3186 22113TIP3 H122913 7.596 6.433 2.818 1.4616 0.6244 0.5001 22113TIP3 H222914 7.568 6.574 2.769 0.4752 0.8145 1.5664 22114TIP3 OH222915 6.097 10.399 12.623 -0.3221 0.0462 -0.4264 22114TIP3 H122916 6.099 10.490 12.596 -2.1895 0.4299 0.5393 22114TIP3 H222917 6.004 10.375 12.622 0.1014 -1.7842 -0.4677 22115TIP3 OH222918 3.376 3.534 9.847 -0.4204 0.6303 0.8066 22115TIP3 H122919 3.281 3.531 9.837 -0.5015 0.8461 1.4229 22115TIP3 H222920 3.398 3.455 9.897 -0.4377 1.1905 1.7348 22116TIP3 OH222921 9.263 10.063 3.031 -0.0106 -0.1461 -0.1101 22116TIP3 H122922 9.343 10.078 2.980 -0.3050 0.3731 -0.4217 22116TIP3 H222923 9.197 10.118 2.989 -0.3821 -0.1074 0.5201 22117TIP3 OH222924 4.903 0.696 9.277 -0.6217 -0.5505 0.3068 22117TIP3 H122925 4.850 0.714 9.355 2.0284 1.7821 1.7383 22117TIP3 H222926 4.858 0.742 9.207 -1.0774 0.5535 1.2815 22118TIP3 OH222927 9.991 2.671 2.573 -0.0083 0.1927 -0.0475 22118TIP3 H122928 10.084 2.691 2.567 0.1083 -0.4967 -0.6903 22118TIP3 H222929 9.952 2.717 2.498 -0.0950 -0.0062 -0.1249 22119TIP3 OH222930 9.312 6.456 11.081 -0.1515 0.1755 0.7215 22119TIP3 H122931 9.309 6.454 10.986 -0.5913 -0.0820 0.7354 22119TIP3 H222932 9.316 6.364 11.108 0.1776 0.2539 0.9456 22120TIP3 OH222933 7.222 9.760 10.640 0.0308 0.4699 0.5844 22120TIP3 H122934 7.252 9.828 10.579 -0.2602 -0.9543 -1.2423 22120TIP3 H222935 7.126 9.769 10.640 -0.0979 -0.6274 -0.5809 22121TIP3 OH222936 9.902 6.151 2.070 0.6323 -0.2141 0.3431 22121TIP3 H122937 9.820 6.201 2.065 0.8854 0.1250 -0.7769 22121TIP3 H222938 9.954 6.184 1.996 1.7330 -0.5069 0.9756 22122TIP3 OH222939 9.006 6.210 11.808 0.2994 -0.0225 0.0271 22122TIP3 H122940 9.064 6.208 11.732 0.2741 1.0540 -0.0387 22122TIP3 H222941 8.921 6.236 11.772 0.4582 1.2186 0.5127 22123TIP3 OH222942 0.140 7.833 11.480 0.0148 0.0806 0.3933 22123TIP3 H122943 0.106 7.899 11.540 -0.0207 0.1697 0.2752 22123TIP3 H222944 0.130 7.871 11.393 1.8730 0.7961 0.4421 22124TIP3 OH222945 5.416 1.132 12.772 0.0867 -0.1095 -0.1562 22124TIP3 H122946 5.328 1.130 12.811 -0.2729 -2.0330 -0.9409 22124TIP3 H222947 5.428 1.044 12.736 1.8258 0.5172 -1.2299 22125TIP3 OH222948 4.100 8.296 12.085 0.1582 -0.5874 0.4597 22125TIP3 H122949 4.024 8.304 12.142 -0.3924 -0.4518 -0.2771 22125TIP3 H222950 4.154 8.373 12.105 1.4318 -1.9728 2.8453 22126TIP3 OH222951 9.313 0.138 11.347 -0.3714 0.0543 0.1463 22126TIP3 H122952 9.225 0.103 11.360 -0.2102 -0.3520 0.1871 22126TIP3 H222953 9.329 0.127 11.253 -0.1756 -0.3421 0.2229 22127TIP3 OH222954 4.755 4.496 12.308 0.3751 0.6778 0.1843 22127TIP3 H122955 4.784 4.580 12.273 -1.0505 0.8280 -0.7435 22127TIP3 H222956 4.800 4.431 12.254 -2.1952 0.9046 -2.5229 22128TIP3 OH222957 7.220 7.385 3.230 0.1682 -0.5340 -0.3252 22128TIP3 H122958 7.210 7.303 3.181 -0.2659 -0.5036 -0.2899 22128TIP3 H222959 7.187 7.452 3.171 -0.0436 -0.4573 -0.1181 22129TIP3 OH222960 8.384 10.677 2.686 0.0864 -0.0089 -0.1245 22129TIP3 H122961 8.393 10.735 2.762 -0.4452 0.8102 -0.6696 22129TIP3 H222962 8.458 10.698 2.630 0.6810 -0.8715 0.3214 22130TIP3 OH222963 3.389 4.067 2.658 -0.6345 0.1254 0.0641 22130TIP3 H122964 3.408 4.160 2.669 -1.8920 0.4067 -0.0010 22130TIP3 H222965 3.377 4.057 2.563 -0.9934 -0.0088 0.1255 22131TIP3 OH222966 3.787 5.866 10.289 0.1613 0.2556 -0.2044 22131TIP3 H122967 3.811 5.937 10.349 2.3134 0.0199 -0.6966 22131TIP3 H222968 3.717 5.818 10.335 -0.3137 1.8060 0.7742 22132TIP3 OH222969 5.641 7.855 0.137 0.2339 -0.9678 -1.1717 22132TIP3 H122970 5.549 7.880 0.145 -0.0049 -2.2009 1.0324 22132TIP3 H222971 5.652 7.829 0.046 -1.0862 0.9963 -1.9421 22133TIP3 OH222972 1.214 6.805 0.998 0.2657 0.3212 -0.0692 22133TIP3 H122973 1.198 6.899 0.986 -1.6684 0.4212 2.4441 22133TIP3 H222974 1.305 6.800 1.027 0.9894 1.1768 -2.0160 22134TIP3 OH222975 5.647 8.085 10.657 -0.0004 0.4853 -1.0795 22134TIP3 H122976 5.601 8.166 10.675 -0.7741 0.0484 -1.0710 22134TIP3 H222977 5.587 8.016 10.684 1.4587 -0.0987 0.9182 22135TIP3 OH222978 9.975 1.444 3.354 0.1274 0.7123 0.1400 22135TIP3 H122979 10.029 1.523 3.353 0.9231 0.2082 1.0160 22135TIP3 H222980 10.035 1.374 3.331 -0.6845 0.4059 -1.1199 22136TIP3 OH222981 8.222 5.763 3.484 0.1284 0.0695 -0.1351 22136TIP3 H122982 8.229 5.848 3.527 -0.2035 0.2562 -0.4403 22136TIP3 H222983 8.287 5.708 3.527 -0.7032 0.0284 1.1159 22137TIP3 OH222984 2.565 2.253 8.302 -0.1515 -0.0007 -0.3654 22137TIP3 H122985 2.558 2.339 8.345 -0.7331 0.7952 -1.9901 22137TIP3 H222986 2.480 2.212 8.318 -0.5833 0.5348 -1.2096 22138TIP3 OH222987 11.619 4.990 9.152 0.0841 -0.4144 0.0683 22138TIP3 H122988 11.541 4.962 9.199 -0.8391 -0.0885 -1.2333 22138TIP3 H222989 11.597 5.076 9.117 0.6161 -0.7813 -1.2306 22139TIP3 OH222990 1.315 9.925 10.033 0.1365 0.2099 -0.3411 22139TIP3 H122991 1.347 9.942 10.122 -0.0977 -0.6094 -0.0910 22139TIP3 H222992 1.379 9.865 9.996 -0.9002 -1.1912 0.0539 22140TIP3 OH222993 8.162 1.087 11.658 -0.1361 0.5863 0.7170 22140TIP3 H122994 8.154 0.994 11.682 -0.3007 1.0290 2.5626 22140TIP3 H222995 8.247 1.093 11.614 -0.8827 -0.7081 -1.0311 22141TIP3 OH222996 1.048 3.295 0.121 -0.7539 0.0990 0.1409 22141TIP3 H122997 1.006 3.333 0.044 -0.4095 1.4603 0.5995 22141TIP3 H222998 0.976 3.255 0.171 -1.1274 0.1859 -0.3245 22142TIP3 OH222999 5.742 1.760 0.084 0.1822 -0.6000 0.0968 22142TIP3 H123000 5.823 1.808 0.102 0.1651 -0.5318 -0.0088 22142TIP3 H223001 5.678 1.828 0.062 0.2969 -0.7065 -0.5896 22143TIP3 OH223002 2.004 10.395 1.036 -0.7217 -0.4658 0.3510 22143TIP3 H123003 2.009 10.354 1.123 -2.2898 -1.0328 0.2203 22143TIP3 H223004 2.061 10.341 0.981 -0.7836 -0.9426 0.7432 22144TIP3 OH223005 11.571 4.076 2.203 0.0859 0.2792 0.1462 22144TIP3 H123006 11.481 4.063 2.176 0.7358 -2.0630 -1.1405 22144TIP3 H223007 11.594 3.997 2.253 1.7061 0.3309 -0.4408 22145TIP3 OH223008 7.863 1.776 1.934 1.2076 0.2153 -0.1564 22145TIP3 H123009 7.902 1.691 1.915 2.5099 1.1592 -2.1130 22145TIP3 H223010 7.938 1.836 1.940 0.2691 1.4259 -0.0845 22146TIP3 OH223011 5.046 4.518 10.178 0.2927 0.7946 -0.4989 22146TIP3 H123012 5.056 4.427 10.148 0.3677 1.0332 -1.2274 22146TIP3 H223013 4.952 4.534 10.175 0.2025 0.4646 0.4823 22147TIP3 OH223014 0.447 1.907 1.777 -0.6229 1.0237 -0.0704 22147TIP3 H123015 0.376 1.952 1.730 -1.6785 2.0125 2.3019 22147TIP3 H223016 0.479 1.972 1.840 3.3386 1.0338 -1.8645 22148TIP3 OH223017 9.934 1.411 0.552 -0.2693 -0.4434 -0.1467 22148TIP3 H123018 10.024 1.397 0.581 -0.4755 1.3563 1.5113 22148TIP3 H223019 9.883 1.347 0.602 -0.1931 0.1951 0.7545 22149TIP3 OH223020 5.019 4.412 3.909 0.0943 0.3453 -0.2279 22149TIP3 H123021 4.947 4.465 3.944 -0.1870 -2.0151 3.2302 22149TIP3 H223022 5.093 4.431 3.967 1.7618 1.1055 -2.4371 22150TIP3 OH223023 6.333 2.405 11.024 -0.2593 -0.2827 -0.3252 22150TIP3 H123024 6.351 2.489 10.982 -1.6303 0.8621 1.2585 22150TIP3 H223025 6.239 2.392 11.011 -0.1727 -1.2732 0.0031 22151TIP3 OH223026 7.572 0.255 3.666 -0.3125 0.0881 -0.3695 22151TIP3 H123027 7.628 0.330 3.644 -0.6745 0.5093 0.1220 22151TIP3 H223028 7.587 0.241 3.759 1.0093 -1.5204 -0.7703 22152TIP3 OH223029 2.094 0.580 1.052 0.1673 -0.1092 0.3425 22152TIP3 H123030 2.157 0.608 1.119 0.1930 -1.3397 0.8631 22152TIP3 H223031 2.117 0.630 0.974 -0.1757 1.7362 1.3750 22153TIP3 OH223032 11.228 6.174 9.478 -0.2879 0.1441 0.1630 22153TIP3 H123033 11.198 6.117 9.549 -2.0742 0.3976 -0.3223 22153TIP3 H223034 11.150 6.185 9.423 0.3591 2.0002 -0.4454 22154TIP3 OH223035 10.219 11.231 13.047 -0.4605 -0.3643 -0.2443 22154TIP3 H123036 10.129 11.202 13.031 -0.3537 -0.6619 -0.3099 22154TIP3 H223037 10.233 11.218 13.141 -0.2513 -0.9856 -0.3588 22155TIP3 OH223038 8.020 7.105 0.958 -0.3424 -0.2872 0.3245 22155TIP3 H123039 7.977 7.031 1.001 -0.9339 0.2548 0.6827 22155TIP3 H223040 8.037 7.168 1.029 -1.4212 0.6633 -0.2316 22156TIP3 OH223041 3.049 6.429 3.086 0.1704 -0.3664 -0.6627 22156TIP3 H123042 3.084 6.392 3.167 -1.5893 2.0311 1.3264 22156TIP3 H223043 2.965 6.384 3.074 -0.3307 0.4256 -0.2036 22157TIP3 OH223044 4.983 2.049 0.788 -0.5041 -0.3580 0.1618 22157TIP3 H123045 5.009 2.141 0.783 0.8799 -0.6631 1.1929 22157TIP3 H223046 4.890 2.051 0.809 -0.8450 0.7909 -1.3115 22158TIP3 OH223047 0.185 7.780 8.508 0.7666 0.2663 0.2258 22158TIP3 H123048 0.184 7.819 8.596 -0.2923 1.4029 -0.2605 22158TIP3 H223049 0.190 7.855 8.449 -2.8295 -0.1510 -0.7983 22159TIP3 OH223050 6.439 3.286 0.623 -0.2517 0.8710 0.1773 22159TIP3 H123051 6.469 3.205 0.663 0.2132 0.9084 -0.0866 22159TIP3 H223052 6.373 3.320 0.684 -1.7659 -0.5831 -0.5477 22160TIP3 OH223053 1.974 10.194 3.168 0.1887 0.1484 -0.2824 22160TIP3 H123054 1.912 10.248 3.119 0.8108 1.0553 -0.0964 22160TIP3 H223055 2.048 10.183 3.109 0.7288 0.8287 0.2477 22161TIP3 OH223056 10.036 3.731 11.054 -0.1308 0.0177 -0.2976 22161TIP3 H123057 10.095 3.703 11.124 0.2310 1.0515 -0.1769 22161TIP3 H223058 9.953 3.749 11.098 -0.1890 -0.2734 -0.2867 22162TIP3 OH223059 9.103 4.588 2.754 0.2182 0.2915 -0.3273 22162TIP3 H123060 9.095 4.667 2.806 -0.1440 0.1883 -0.2235 22162TIP3 H223061 9.022 4.583 2.705 -0.4143 -0.7882 0.7650 22163TIP3 OH223062 3.646 4.933 2.055 0.3773 -0.1978 0.1623 22163TIP3 H123063 3.659 4.892 1.969 0.2504 1.0435 -0.4699 22163TIP3 H223064 3.553 4.922 2.073 0.6161 -1.5136 0.7175 22164TIP3 OH223065 5.640 8.620 0.511 0.6090 -0.0428 -0.4061 22164TIP3 H123066 5.659 8.536 0.470 0.1221 0.0340 -0.7998 22164TIP3 H223067 5.656 8.684 0.441 0.1127 0.1179 -0.3737 22165TIP3 OH223068 6.658 5.196 4.117 0.4025 -0.3934 0.5046 22165TIP3 H123069 6.599 5.141 4.169 1.6699 -2.7388 -0.3778 22165TIP3 H223070 6.742 5.190 4.162 0.4593 1.3544 0.6927 22166TIP3 OH223071 5.739 8.923 2.444 -0.4496 -0.5486 0.0986 22166TIP3 H123072 5.703 8.857 2.502 -2.9142 0.7135 0.1217 22166TIP3 H223073 5.664 8.954 2.393 0.5023 2.4677 0.3436 22167TIP3 OH223074 11.766 5.048 11.068 0.0156 -0.0067 0.5035 22167TIP3 H123075 11.848 5.047 11.017 -0.1766 -0.9361 0.1895 22167TIP3 H223076 11.721 5.128 11.041 -0.0930 -0.4967 -0.8180 22168TIP3 OH223077 8.826 4.181 13.182 0.1133 0.1100 0.0990 22168TIP3 H123078 8.842 4.122 13.108 1.5877 1.2683 -0.5460 22168TIP3 H223079 8.758 4.241 13.150 0.2082 0.1437 -0.0387 22169TIP3 OH223080 1.911 6.285 9.670 0.0537 -0.1407 0.1820 22169TIP3 H123081 1.975 6.340 9.714 0.1111 -0.5933 0.6829 22169TIP3 H223082 1.962 6.231 9.610 -0.2142 1.8672 -2.0058 22170TIP3 OH223083 10.503 6.007 0.024 0.0792 0.2021 0.2928 22170TIP3 H123084 10.409 5.996 0.031 0.1781 -0.2340 1.0636 22170TIP3 H223085 10.524 6.079 0.084 0.2444 0.2299 0.2037 22171TIP3 OH223086 4.132 8.207 1.998 -0.5714 -0.1551 0.3582 22171TIP3 H123087 4.126 8.302 1.989 0.3042 -0.2722 -2.8411 22171TIP3 H223088 4.058 8.184 2.054 0.2211 2.5012 2.7518 22172TIP3 OH223089 11.416 5.626 3.522 0.1366 -0.4285 -0.6879 22172TIP3 H123090 11.461 5.700 3.480 1.7994 -0.7768 0.4250 22172TIP3 H223091 11.484 5.562 3.538 -1.0986 -1.7782 -0.6268 22173TIP3 OH223092 10.735 2.761 9.772 0.9665 0.2867 0.8188 22173TIP3 H123093 10.669 2.695 9.750 2.8191 -0.9547 -1.4420 22173TIP3 H223094 10.684 2.839 9.793 -1.2627 -0.4221 -1.4138 22174TIP3 OH223095 2.928 0.296 0.566 -0.1374 0.4179 -0.0491 22174TIP3 H123096 2.949 0.341 0.648 -0.1582 -0.6101 0.5292 22174TIP3 H223097 2.847 0.338 0.536 0.6691 1.8431 -0.3620 22175TIP3 OH223098 3.031 3.344 2.287 -0.4918 0.3180 -0.0142 22175TIP3 H123099 3.021 3.250 2.269 -0.6686 0.4051 -0.3757 22175TIP3 H223100 2.997 3.387 2.209 0.3058 0.6728 -0.1753 22176TIP3 OH223101 10.522 9.811 4.084 0.5102 -0.1084 0.7156 22176TIP3 H123102 10.530 9.882 4.149 1.3516 -0.3351 0.8744 22176TIP3 H223103 10.470 9.849 4.013 -1.6107 -0.2672 2.0905 22177TIP3 OH223104 9.113 2.265 0.055 0.3449 -0.4247 -0.2970 22177TIP3 H123105 9.139 2.288 0.144 -0.3606 1.3337 -0.5061 22177TIP3 H223106 9.190 2.283 0.002 0.5064 -0.6831 -0.1503 22178TIP3 OH223107 10.258 7.105 0.268 -0.2402 -0.2644 0.2456 22178TIP3 H123108 10.342 7.059 0.264 0.2587 0.6541 -0.0445 22178TIP3 H223109 10.241 7.133 0.178 -0.8591 -0.4311 0.3020 22179TIP3 OH223110 4.489 8.249 4.956 -0.1383 0.1174 -0.2266 22179TIP3 H123111 4.582 8.269 4.954 0.7999 -3.4705 -0.3149 22179TIP3 H223112 4.478 8.181 4.890 -2.9781 0.8334 -0.6118 22180TIP3 OH223113 8.218 9.610 12.293 0.2689 -0.3644 0.5954 22180TIP3 H123114 8.228 9.517 12.316 -0.5057 -0.6041 -0.0020 22180TIP3 H223115 8.237 9.614 12.200 0.0421 0.0302 0.5643 22181TIP3 OH223116 0.811 10.973 0.241 0.7617 0.0258 0.2759 22181TIP3 H123117 0.748 10.903 0.227 0.8241 -0.2281 1.2120 22181TIP3 H223118 0.842 10.961 0.331 0.6926 1.3088 0.4999 22182TIP3 OH223119 4.290 10.098 9.203 -0.5041 -0.5397 0.3320 22182TIP3 H123120 4.239 10.105 9.122 0.0922 1.6524 0.0743 22182TIP3 H223121 4.331 10.012 9.199 0.4492 -0.0434 -2.3118 22183TIP3 OH223122 10.762 6.252 11.286 -0.0961 0.3197 -0.3882 22183TIP3 H123123 10.765 6.187 11.355 1.6008 0.1084 -0.6130 22183TIP3 H223124 10.692 6.312 11.312 0.7664 0.4983 1.7554 22184TIP3 OH223125 1.231 10.169 10.138 0.4801 0.6642 0.3313 22184TIP3 H123126 1.296 10.239 10.126 -1.1972 1.8914 -2.2406 22184TIP3 H223127 1.250 10.107 10.068 -0.5266 0.5623 0.1455 22185TIP3 OH223128 7.248 10.429 1.349 -0.1846 -0.4310 -0.6799 22185TIP3 H123129 7.208 10.516 1.345 0.1194 -0.2018 0.8729 22185TIP3 H223130 7.174 10.370 1.364 -0.1833 -0.2245 0.1734 22186TIP3 OH223131 10.558 2.426 3.433 0.0972 0.6640 0.4921 22186TIP3 H123132 10.554 2.520 3.420 0.1599 0.6493 0.3720 22186TIP3 H223133 10.580 2.416 3.526 4.0087 0.8324 -0.2232 22187TIP3 OH223134 10.474 6.568 9.249 0.4056 -0.7596 0.8308 22187TIP3 H123135 10.413 6.496 9.265 -2.1912 0.5489 -2.0858 22187TIP3 H223136 10.432 6.644 9.290 -0.2909 0.2460 -1.5800 22188TIP3 OH223137 10.923 10.017 0.764 -0.1138 -0.1909 -0.0325 22188TIP3 H123138 10.866 10.077 0.812 1.2820 0.8072 0.4291 22188TIP3 H223139 10.967 9.966 0.832 1.3418 0.7373 -0.2525 22189TIP3 OH223140 4.783 3.580 3.577 0.7906 -0.1822 0.4148 22189TIP3 H123141 4.688 3.596 3.581 0.7527 -0.0925 -0.6448 22189TIP3 H223142 4.817 3.622 3.657 0.1716 1.4910 -0.1401 22190TIP3 OH223143 5.138 5.434 12.810 0.3158 0.2477 -0.4620 22190TIP3 H123144 5.231 5.441 12.789 0.5633 2.5887 1.0745 22190TIP3 H223145 5.132 5.363 12.874 0.9642 -0.1820 -0.8714 22191TIP3 OH223146 4.378 4.293 10.367 0.5713 -0.1631 -0.5282 22191TIP3 H123147 4.302 4.236 10.370 1.0757 -0.8524 -0.6208 22191TIP3 H223148 4.355 4.361 10.303 -0.8504 0.9639 1.0966 22192TIP3 OH223149 11.249 11.012 10.609 -0.2935 -0.1248 -0.1012 22192TIP3 H123150 11.157 11.039 10.619 -0.2940 -0.4316 0.8057 22192TIP3 H223151 11.297 11.067 10.671 -0.1794 -1.5473 1.1365 22193TIP3 OH223152 7.225 7.089 10.497 0.4743 -0.2573 0.1832 22193TIP3 H123153 7.267 7.095 10.411 1.2265 -0.3173 0.5406 22193TIP3 H223154 7.156 7.023 10.485 0.8812 -0.6062 -0.2509 22194TIP3 OH223155 2.207 7.830 9.847 0.0040 -0.1000 0.4369 22194TIP3 H123156 2.115 7.802 9.843 0.6525 -2.7735 1.9838 22194TIP3 H223157 2.245 7.778 9.917 2.2777 2.4180 1.2284 22195TIP3 OH223158 9.491 7.565 0.460 0.4903 0.0199 0.0920 22195TIP3 H123159 9.573 7.537 0.501 -0.1941 -1.8881 0.2358 22195TIP3 H223160 9.497 7.532 0.370 -0.0580 -0.0206 0.0694 22196TIP3 OH223161 0.566 1.847 12.272 0.2524 0.8522 -0.0191 22196TIP3 H123162 0.554 1.782 12.340 1.2615 1.7989 1.1092 22196TIP3 H223163 0.512 1.921 12.299 0.6062 1.2131 -0.2852 22197TIP3 OH223164 7.193 6.288 10.578 -0.0050 0.2075 -0.0699 22197TIP3 H123165 7.120 6.342 10.548 -0.6025 0.0213 0.9881 22197TIP3 H223166 7.184 6.205 10.530 0.7231 0.8986 -1.4510 22198TIP3 OH223167 0.050 9.152 2.494 -0.1540 -0.8527 -0.0202 22198TIP3 H123168 0.143 9.147 2.518 -0.0402 1.5915 0.2439 22198TIP3 H223169 0.048 9.199 2.411 -1.2033 0.0535 0.4922 22199TIP3 OH223170 5.887 0.398 2.074 -0.5035 -0.3135 0.4188 22199TIP3 H123171 5.863 0.306 2.085 -0.0443 -0.4855 0.0023 22199TIP3 H223172 5.971 0.396 2.028 -1.7042 0.3372 -1.9930 22200TIP3 OH223173 5.087 8.755 2.133 -0.1469 0.1008 0.1257 22200TIP3 H123174 4.997 8.758 2.098 -1.2209 -0.6272 2.6040 22200TIP3 H223175 5.107 8.661 2.139 -0.4174 0.1421 2.2959 22201TIP3 OH223176 0.818 2.176 0.591 -0.7701 0.3931 0.0985 22201TIP3 H123177 0.762 2.214 0.658 -3.4321 0.9973 -2.3035 22201TIP3 H223178 0.901 2.222 0.600 -0.4858 -0.4691 3.7319 22202TIP3 OH223179 2.159 11.557 0.149 -0.2402 -0.3203 -0.4128 22202TIP3 H123180 2.233 11.561 0.209 -1.7272 -1.3485 1.6066 22202TIP3 H223181 2.185 11.492 0.083 0.9199 -0.1304 -0.1692 22203TIP3 OH223182 3.121 1.473 11.382 -0.0734 0.7350 1.0277 22203TIP3 H123183 3.125 1.566 11.360 -1.8952 0.0524 -3.1471 22203TIP3 H223184 3.205 1.438 11.353 -0.7038 0.5967 -0.7220 22204TIP3 OH223185 9.065 10.455 1.241 -0.1033 -0.0024 -0.2580 22204TIP3 H123186 9.151 10.480 1.210 -0.3386 0.8662 -0.2239 22204TIP3 H223187 9.038 10.384 1.183 1.2771 -1.3755 0.7040 22205TIP3 OH223188 4.113 3.711 10.735 -0.2058 0.0545 0.2277 22205TIP3 H123189 4.045 3.643 10.728 0.9292 -0.9213 -2.8687 22205TIP3 H223190 4.145 3.702 10.825 -0.7318 -2.9608 0.2462 22206TIP3 OH223191 6.881 2.618 12.581 -0.0584 0.1860 0.0676 22206TIP3 H123192 6.904 2.709 12.564 -1.2857 0.4121 -0.4766 22206TIP3 H223193 6.837 2.589 12.502 -0.2841 -0.6803 0.5004 22207TIP3 OH223194 5.306 3.676 4.011 0.4410 -0.7906 0.3508 22207TIP3 H123195 5.345 3.750 3.965 -0.5283 -1.9050 -2.4613 22207TIP3 H223196 5.212 3.696 4.012 0.2451 -1.6867 0.1371 22208TIP3 OH223197 5.213 1.590 11.796 0.6963 -0.1482 0.1200 22208TIP3 H123198 5.144 1.548 11.849 1.2842 -0.2475 0.8223 22208TIP3 H223199 5.168 1.660 11.750 0.5478 1.4546 2.5126 22209TIP3 OH223200 0.226 8.163 13.005 0.2468 0.1043 -0.1864 22209TIP3 H123201 0.146 8.111 13.008 1.6881 -2.2193 0.8983 22209TIP3 H223202 0.222 8.209 12.921 -1.8638 -0.4804 -0.4620 22210TIP3 OH223203 3.270 7.919 1.972 -0.5426 -0.8793 0.1049 22210TIP3 H123204 3.284 7.843 1.916 -2.1408 -1.6309 0.6560 22210TIP3 H223205 3.190 7.959 1.939 -0.6242 -0.4083 0.8457 22211TIP3 OH223206 6.958 7.644 3.260 0.3553 0.0881 0.0808 22211TIP3 H123207 7.027 7.650 3.194 0.7820 -0.5389 0.4512 22211TIP3 H223208 7.003 7.663 3.343 0.2626 -1.1055 0.4198 22212TIP3 OH223209 7.310 0.759 3.923 0.2328 -0.2360 0.2572 22212TIP3 H123210 7.345 0.801 4.002 1.5282 -1.3348 0.3051 22212TIP3 H223211 7.215 0.775 3.928 0.5766 2.1461 0.5457 22213TIP3 OH223212 7.378 6.816 13.116 0.1172 -0.0701 -0.2015 22213TIP3 H123213 7.438 6.748 13.084 -1.5080 -1.5004 -0.3780 22213TIP3 H223214 7.407 6.832 13.206 -0.4995 -2.3537 0.4848 22214TIP3 OH223215 5.246 9.210 9.649 0.0686 0.1739 0.3938 22214TIP3 H123216 5.173 9.241 9.703 -0.9226 -0.8578 -0.3156 22214TIP3 H223217 5.282 9.137 9.697 0.2009 0.2546 0.4169 22215TIP3 OH223218 0.110 3.909 2.931 -0.4866 0.8060 -0.2387 22215TIP3 H123219 0.105 3.914 2.835 0.1665 0.2473 -0.3042 22215TIP3 H223220 0.024 3.877 2.958 -0.2430 -0.2888 -0.7317 22216TIP3 OH223221 5.174 10.941 0.320 -0.4245 0.4421 -0.3197 22216TIP3 H123222 5.171 11.030 0.284 -0.6385 1.2605 1.5578 22216TIP3 H223223 5.133 10.886 0.254 -0.3161 1.7400 -1.5168 22217TIP3 OH223224 7.949 3.031 2.192 -0.8068 0.3900 -0.0068 22217TIP3 H123225 7.922 3.069 2.276 -0.3376 -1.7194 1.1679 22217TIP3 H223226 7.866 3.010 2.149 -1.0939 -0.4558 0.9003 22218TIP3 OH223227 3.472 10.114 2.656 0.2852 -0.3026 0.1180 22218TIP3 H123228 3.458 10.019 2.657 0.0195 -0.2841 -1.0348 22218TIP3 H223229 3.404 10.149 2.714 -0.4617 -0.7132 -0.5028 22219TIP3 OH223230 2.488 0.826 10.958 -0.1019 0.2714 -0.0796 22219TIP3 H123231 2.459 0.740 10.928 -0.2528 0.1775 0.3216 22219TIP3 H223232 2.493 0.879 10.879 -0.1354 -0.0700 -0.3121 22220TIP3 OH223233 6.733 11.220 10.346 -0.1030 0.4938 -0.5797 22220TIP3 H123234 6.819 11.181 10.357 -0.0917 0.5520 -0.4530 22220TIP3 H223235 6.704 11.238 10.436 -0.1562 0.6677 -0.6318 22221TIP3 OH223236 11.185 8.187 3.316 0.1108 0.2624 0.2117 22221TIP3 H123237 11.140 8.118 3.366 -0.3792 0.8208 0.5645 22221TIP3 H223238 11.187 8.261 3.377 1.3539 0.3097 0.1291 22222TIP3 OH223239 0.089 0.583 3.279 0.2537 0.0568 0.4443 22222TIP3 H123240 0.170 0.539 3.304 -0.2600 -0.7750 0.6896 22222TIP3 H223241 0.033 0.575 3.356 0.0177 0.8421 0.3663 22223TIP3 OH223242 11.697 8.827 3.044 0.4526 0.4495 -0.1320 22223TIP3 H123243 11.661 8.776 3.117 1.4772 0.7406 0.5935 22223TIP3 H223244 11.625 8.833 2.981 0.1152 -1.3856 0.0247 22224TIP3 OH223245 11.487 9.892 7.656 -0.0965 -0.0383 -0.5967 22224TIP3 H123246 11.423 9.860 7.592 -0.7393 -0.5351 0.2802 22224TIP3 H223247 11.563 9.835 7.645 -0.0261 0.1666 -1.2209 22225TIP3 OH223248 1.499 4.983 11.702 -0.2057 0.4191 -0.1738 22225TIP3 H123249 1.557 4.919 11.743 -0.8323 -0.7291 -1.0367 22225TIP3 H223250 1.479 5.045 11.772 0.2033 -0.4663 0.7598 22226TIP3 OH223251 10.577 10.303 2.833 0.2275 0.2678 0.0067 22226TIP3 H123252 10.505 10.359 2.802 0.4847 1.5912 1.6236 22226TIP3 H223253 10.647 10.365 2.856 0.9786 -0.8090 0.7293 22227TIP3 OH223254 8.909 1.971 10.003 0.3981 -0.0185 -0.1400 22227TIP3 H123255 8.928 1.995 9.912 -0.0116 -1.5185 -0.6344 22227TIP3 H223256 8.832 2.023 10.025 1.9068 2.2210 0.2016 22228TIP3 OH223257 3.376 9.730 12.631 0.1281 -0.3407 -0.3155 22228TIP3 H123258 3.349 9.675 12.705 0.0953 0.6050 0.3872 22228TIP3 H223259 3.296 9.745 12.582 0.0058 -0.3268 -0.1142 22229TIP3 OH223260 7.873 5.806 11.592 0.8507 0.0129 -0.0726 22229TIP3 H123261 7.921 5.726 11.614 0.0618 -0.3913 0.2135 22229TIP3 H223262 7.860 5.851 11.675 -1.5174 -1.1695 0.2933 22230TIP3 OH223263 10.380 8.184 10.279 -0.2811 -0.3307 -0.4336 22230TIP3 H123264 10.302 8.177 10.224 -0.1117 -0.7345 -0.6301 22230TIP3 H223265 10.414 8.272 10.263 -1.0111 0.0487 0.0838 22231TIP3 OH223266 9.620 8.476 2.020 0.1539 -0.0885 0.2221 22231TIP3 H123267 9.603 8.566 2.047 0.2090 -0.2920 0.9492 22231TIP3 H223268 9.692 8.447 2.076 0.1506 -0.5825 -0.0205 22232TIP3 OH223269 8.343 5.628 8.729 -1.1009 -0.0898 -0.5418 22232TIP3 H123270 8.277 5.620 8.660 -0.9670 -0.8756 -0.5799 22232TIP3 H223271 8.422 5.590 8.692 -0.8028 0.2219 -0.2425 22233TIP3 OH223272 2.213 3.816 3.076 -0.3714 -0.2752 -0.2341 22233TIP3 H123273 2.258 3.747 3.028 0.8173 -0.1401 0.6480 22233TIP3 H223274 2.265 3.895 3.060 -1.7217 0.4628 -1.2434 22234TIP3 OH223275 7.634 4.469 4.202 -0.9219 -0.0176 0.0887 22234TIP3 H123276 7.590 4.503 4.280 -0.3099 -1.0306 0.9031 22234TIP3 H223277 7.713 4.521 4.194 -0.2064 -0.8948 1.0790 22235TIP3 OH223278 7.707 10.361 12.006 -0.4844 0.0688 -0.6625 22235TIP3 H123279 7.795 10.325 12.019 -0.8094 -0.5053 0.0037 22235TIP3 H223280 7.650 10.284 12.001 -0.9835 0.4469 -0.8220 22236TIP3 OH223281 9.210 2.380 8.953 0.1364 -0.6561 0.6024 22236TIP3 H123282 9.149 2.406 9.022 -0.1005 1.6590 -0.3824 22236TIP3 H223283 9.158 2.383 8.872 1.0512 -0.6401 0.0020 22237TIP3 OH223284 11.435 6.818 1.172 0.1237 0.3449 -0.0665 22237TIP3 H123285 11.504 6.811 1.238 -0.1162 1.3486 0.2938 22237TIP3 H223286 11.409 6.910 1.173 -0.6166 0.1567 -0.8207 22238TIP3 OH223287 4.640 5.022 10.648 -0.0134 0.2817 -0.0294 22238TIP3 H123288 4.615 4.972 10.571 1.5981 0.2116 -0.5237 22238TIP3 H223289 4.647 4.957 10.718 0.3221 0.0723 -0.2553 22239TIP3 OH223290 3.178 1.645 0.623 0.2412 -0.5474 -0.4201 22239TIP3 H123291 3.109 1.678 0.566 -1.1020 0.4021 1.6314 22239TIP3 H223292 3.194 1.555 0.592 -0.3311 -0.0503 -2.3044 22240TIP3 OH223293 10.734 3.732 12.144 0.0352 -0.0369 0.1831 22240TIP3 H123294 10.788 3.806 12.115 1.4580 -1.8213 -2.0727 22240TIP3 H223295 10.784 3.693 12.216 -0.7095 1.1486 1.3638 22241TIP3 OH223296 1.778 9.745 10.263 -0.2445 0.3519 0.3852 22241TIP3 H123297 1.751 9.833 10.237 -2.5448 -0.3452 0.1815 22241TIP3 H223298 1.860 9.758 10.312 -1.1876 2.7498 1.4867 22242TIP3 OH223299 10.257 7.492 3.129 0.1412 -0.1625 -0.5124 22242TIP3 H123300 10.205 7.412 3.123 0.5181 -0.6769 1.9264 22242TIP3 H223301 10.202 7.553 3.178 0.5345 0.4569 -0.8336 22243TIP3 OH223302 5.770 7.533 10.613 0.2836 0.1226 0.6099 22243TIP3 H123303 5.749 7.619 10.576 0.2956 -0.9056 -1.9517 22243TIP3 H223304 5.839 7.499 10.556 1.5584 -0.9081 2.6374 22244TIP3 OH223305 9.682 7.613 0.163 0.0489 -0.4930 -0.1754 22244TIP3 H123306 9.770 7.581 0.180 -0.2065 -1.5214 -0.6958 22244TIP3 H223307 9.692 7.708 0.153 1.5648 -0.8214 -2.8005 22245TIP3 OH223308 6.048 3.958 11.134 -0.5918 -0.1552 0.0482 22245TIP3 H123309 6.099 3.913 11.066 -0.9701 -1.4406 0.5724 22245TIP3 H223310 6.107 3.963 11.209 -1.5591 -2.9375 1.1484 22246TIP3 OH223311 9.253 11.554 8.678 -0.0534 0.2398 -0.5644 22246TIP3 H123312 9.219 11.643 8.682 -0.2642 0.1407 -0.1011 22246TIP3 H223313 9.187 11.501 8.722 0.5692 0.0123 0.1161 22247TIP3 OH223314 8.134 5.692 8.264 -0.0257 0.4615 0.4779 22247TIP3 H123315 8.119 5.623 8.199 0.9818 -0.4003 1.1240 22247TIP3 H223316 8.108 5.773 8.220 -0.0424 -0.1900 -0.7391 22248TIP3 OH223317 1.231 3.477 10.765 -0.0444 0.0990 0.6405 22248TIP3 H123318 1.165 3.491 10.697 0.3001 0.8563 0.4616 22248TIP3 H223319 1.220 3.385 10.790 0.4382 -0.4522 -1.0854 22249TIP3 OH223320 7.009 0.125 0.544 -0.4087 -0.0291 -0.1847 22249TIP3 H123321 6.980 0.175 0.620 1.3158 -0.9615 1.1707 22249TIP3 H223322 6.966 0.041 0.553 -0.5169 -0.0044 -0.4704 22250TIP3 OH223323 6.147 5.620 3.945 -0.7082 0.1228 -0.2469 22250TIP3 H123324 6.094 5.699 3.944 0.9619 1.3008 -1.1411 22250TIP3 H223325 6.179 5.612 3.855 0.2537 -0.7990 0.1570 22251TIP3 OH223326 11.752 4.275 2.194 0.2390 0.3052 0.1381 22251TIP3 H123327 11.676 4.218 2.202 1.2626 -1.0469 0.6689 22251TIP3 H223328 11.773 4.299 2.284 0.6902 0.3048 0.0350 22252TIP3 OH223329 4.495 5.784 3.570 -0.2198 0.7474 0.5094 22252TIP3 H123330 4.557 5.768 3.499 -0.7072 3.4930 -0.6476 22252TIP3 H223331 4.478 5.697 3.606 0.7791 -0.6657 -2.1082 22253TIP3 OH223332 1.722 0.054 12.454 -0.3414 -0.0550 -0.0112 22253TIP3 H123333 1.784 0.030 12.523 -1.3967 0.5073 1.1708 22253TIP3 H223334 1.684 -0.029 12.425 -0.5369 -0.2196 0.7152 22254TIP3 OH223335 4.224 3.166 2.952 0.2100 -0.5141 -0.1617 22254TIP3 H123336 4.192 3.144 2.864 -3.1876 -1.9662 1.2642 22254TIP3 H223337 4.298 3.106 2.966 -0.6984 -1.9674 -1.2222 22255TIP3 OH223338 6.115 1.457 2.128 -0.2016 0.7396 -0.0177 22255TIP3 H123339 6.166 1.483 2.204 -0.0124 2.5577 -0.7352 22255TIP3 H223340 6.026 1.447 2.161 0.1682 -0.1703 0.7592 22256TIP3 OH223341 2.969 8.110 8.270 0.8151 0.3211 -0.2415 22256TIP3 H123342 3.013 8.034 8.310 0.7324 0.0020 -0.7438 22256TIP3 H223343 2.889 8.073 8.231 0.9689 0.5932 -0.8266 22257TIP3 OH223344 2.342 7.542 9.954 0.9332 -0.1172 0.7259 22257TIP3 H123345 2.386 7.613 10.000 -2.8779 2.2098 1.2145 22257TIP3 H223346 2.345 7.468 10.015 1.4648 0.9390 2.0217 22258TIP3 OH223347 0.696 4.541 3.630 -0.0153 -0.3624 0.4815 22258TIP3 H123348 0.708 4.456 3.673 1.0776 -0.7836 -0.5802 22258TIP3 H223349 0.665 4.519 3.542 1.5360 0.2228 -0.2568 22259TIP3 OH223350 0.194 3.705 2.192 -0.5783 0.0880 0.5937 22259TIP3 H123351 0.167 3.786 2.237 -0.2396 1.1272 -0.9946 22259TIP3 H223352 0.285 3.694 2.217 -0.8202 -0.2244 1.3826 22260TIP3 OH223353 8.404 3.853 8.303 -0.2302 -0.3096 0.3474 22260TIP3 H123354 8.484 3.808 8.274 -0.4964 -0.3803 -0.3150 22260TIP3 H223355 8.379 3.906 8.227 -1.5371 -1.3036 0.0488 22261TIP3 OH223356 7.280 6.347 1.660 0.4424 0.1611 -0.2741 22261TIP3 H123357 7.354 6.384 1.709 -1.4839 0.4523 2.6326 22261TIP3 H223358 7.287 6.252 1.675 0.2444 0.1885 -0.0023 22262TIP3 OH223359 11.720 5.387 11.242 -0.0203 0.6810 -0.2439 22262TIP3 H123360 11.704 5.333 11.165 0.6189 1.4764 -0.9462 22262TIP3 H223361 11.636 5.431 11.258 -0.6297 -0.7075 0.5052 22263TIP3 OH223362 2.411 0.276 4.529 0.2936 -0.0517 -0.1895 22263TIP3 H123363 2.429 0.187 4.557 -1.1854 0.2512 1.9922 22263TIP3 H223364 2.465 0.289 4.451 2.0831 -2.1514 0.6197 22264TIP3 OH223365 2.163 10.930 3.416 -0.3584 0.3994 -0.2246 22264TIP3 H123366 2.161 10.923 3.321 -0.0718 3.2696 -0.5555 22264TIP3 H223367 2.073 10.951 3.441 -1.1384 -3.2772 0.5908 22265TIP3 OH223368 2.767 5.943 10.746 0.7066 0.5115 0.5204 22265TIP3 H123369 2.795 5.916 10.659 0.1010 0.6749 0.2710 22265TIP3 H223370 2.687 5.892 10.762 1.2380 -0.1013 1.2995 22266TIP3 OH223371 3.328 6.254 0.912 0.2307 -0.1990 -0.2825 22266TIP3 H123372 3.267 6.297 0.972 -0.3374 0.6759 -1.4384 22266TIP3 H223373 3.412 6.258 0.956 -0.4695 -1.2293 1.2514 22267TIP3 OH223374 7.586 6.103 0.898 0.4375 -0.0809 0.0387 22267TIP3 H123375 7.595 6.132 0.807 0.2623 0.4165 0.1725 22267TIP3 H223376 7.617 6.178 0.949 -0.8857 0.2404 0.4185 22268TIP3 OH223377 2.514 0.162 4.044 -0.1153 -0.5092 -0.5797 22268TIP3 H123378 2.535 0.222 3.973 0.2115 -0.9206 -0.8321 22268TIP3 H223379 2.432 0.120 4.016 -1.0863 0.7796 0.2084 22269TIP3 OH223380 0.230 3.268 3.595 0.3785 0.4996 0.3433 22269TIP3 H123381 0.214 3.359 3.570 -2.4985 -0.0298 -0.0816 22269TIP3 H223382 0.174 3.253 3.671 1.9326 -0.5620 1.3642 22270TIP3 OH223383 8.101 1.376 2.305 0.4714 -0.2799 -0.0441 22270TIP3 H123384 8.097 1.382 2.209 -1.7083 -2.9070 -0.2255 22270TIP3 H223385 8.012 1.397 2.333 1.5469 2.5422 1.6954 22271TIP3 OH223386 3.233 8.710 1.444 -0.3629 0.2703 0.0122 22271TIP3 H123387 3.329 8.709 1.442 -0.3249 1.3548 -2.2840 22271TIP3 H223388 3.209 8.617 1.448 0.8039 -0.0642 -0.3143 22272TIP3 OH223389 5.093 3.397 11.025 -0.4243 0.9889 -0.6093 22272TIP3 H123390 5.152 3.470 11.005 -0.4559 1.6509 1.5318 22272TIP3 H223391 5.055 3.374 10.940 0.2963 2.8359 -1.4980 22273TIP3 OH223392 6.450 8.988 3.506 0.2211 0.3890 -0.0493 22273TIP3 H123393 6.390 9.008 3.578 2.3395 -0.4100 2.1064 22273TIP3 H223394 6.503 9.067 3.497 -0.0030 0.4683 -0.7324 22274TIP3 OH223395 5.635 10.398 3.931 -0.8594 0.9826 -0.4228 22274TIP3 H123396 5.559 10.437 3.889 -0.0677 1.9928 -0.9651 22274TIP3 H223397 5.599 10.354 4.009 -2.2229 -0.1934 -1.6627 22275TIP3 OH223398 8.388 4.631 2.664 -0.2355 -0.0512 -0.0409 22275TIP3 H123399 8.461 4.635 2.726 1.2086 2.2394 -1.7459 22275TIP3 H223400 8.313 4.662 2.715 0.6151 0.4757 0.9424 22276TIP3 OH223401 9.113 10.301 4.110 0.2219 0.5330 0.4838 22276TIP3 H123402 9.111 10.359 4.186 0.5730 1.1702 0.0229 22276TIP3 H223403 9.120 10.213 4.147 3.4063 0.9592 1.2130 22277TIP3 OH223404 8.575 4.767 2.449 -0.1358 -0.1987 0.6404 22277TIP3 H123405 8.670 4.779 2.453 -0.2532 0.6021 2.8438 22277TIP3 H223406 8.557 4.697 2.511 -0.8959 -1.3636 -0.8363 22278TIP3 OH223407 1.815 3.421 3.261 -0.3382 -0.2939 -0.2857 22278TIP3 H123408 1.800 3.492 3.322 1.8111 -0.7192 0.8436 22278TIP3 H223409 1.735 3.368 3.265 -0.0142 -0.7433 2.8253 22279TIP3 OH223410 0.223 2.043 10.348 -0.9668 0.2946 -0.2927 22279TIP3 H123411 0.284 1.984 10.304 -2.0520 -1.1330 0.0579 22279TIP3 H223412 0.272 2.076 10.424 -0.9767 -1.7762 0.6737 22280TIP3 OH223413 3.055 9.211 9.789 -0.2644 -1.0929 -0.0733 22280TIP3 H123414 3.137 9.257 9.772 -1.4045 1.5445 0.9397 22280TIP3 H223415 3.033 9.168 9.707 -0.2108 2.1316 -1.9182 22281TIP3 OH223416 3.268 9.920 10.195 0.4148 0.5899 -0.3616 22281TIP3 H123417 3.351 9.966 10.181 1.9499 -1.6727 0.5905 22281TIP3 H223418 3.272 9.845 10.136 -0.5349 -0.0526 0.3591 22282TIP3 OH223419 4.606 7.228 4.293 0.3217 0.6205 -0.4579 22282TIP3 H123420 4.552 7.196 4.365 -0.9900 2.1062 -0.7229 22282TIP3 H223421 4.603 7.159 4.227 1.7272 -0.8561 0.9437 22283TIP3 OH223422 11.589 8.302 11.957 0.1738 -0.4827 0.0382 22283TIP3 H123423 11.620 8.354 11.883 -2.3518 0.3702 -0.5094 22283TIP3 H223424 11.583 8.365 12.029 -2.5964 0.0602 -0.5450 22284TIP3 OH223425 8.061 11.145 0.801 0.2041 -0.2701 0.2577 22284TIP3 H123426 8.063 11.055 0.833 -0.8677 -0.2928 0.3075 22284TIP3 H223427 8.118 11.145 0.724 -0.1953 -1.1133 -0.0466 22285TIP3 OH223428 9.711 3.784 12.193 0.1592 -0.0359 0.1075 22285TIP3 H123429 9.701 3.823 12.280 -0.0101 -0.4431 0.2713 22285TIP3 H223430 9.753 3.700 12.209 -0.3515 -0.3453 -0.1489 22286TIP3 OH223431 0.317 1.886 12.749 -0.1151 -0.0843 -0.1601 22286TIP3 H123432 0.228 1.857 12.771 0.1128 -0.2510 0.5793 22286TIP3 H223433 0.313 1.905 12.655 -1.0353 0.3120 -0.0538 22287TIP3 OH223434 6.325 6.433 9.202 -0.6162 -0.7787 0.0137 22287TIP3 H123435 6.342 6.339 9.210 -3.3905 -1.2658 1.0262 22287TIP3 H223436 6.349 6.470 9.287 1.5954 -0.2859 -0.7497 22288TIP3 OH223437 5.661 11.593 2.665 0.4393 -0.3706 0.4812 22288TIP3 H123438 5.688 11.601 2.573 -0.1612 2.8500 0.4667 22288TIP3 H223439 5.631 11.680 2.688 -1.1319 -1.5308 3.2597 22289TIP3 OH223440 5.222 5.942 2.154 -0.3125 0.1130 0.2501 22289TIP3 H123441 5.147 5.994 2.125 0.5621 0.9726 -0.5454 22289TIP3 H223442 5.256 5.991 2.229 -0.0838 0.1413 0.1261 22290TIP3 OH223443 5.660 8.709 3.938 0.0222 0.1460 -0.3314 22290TIP3 H123444 5.700 8.630 3.973 0.5026 0.4423 -0.1964 22290TIP3 H223445 5.687 8.711 3.846 -0.2597 -0.0188 -0.4158 22291TIP3 OH223446 7.847 5.501 12.879 -0.1354 -0.1014 0.1737 22291TIP3 H123447 7.796 5.482 12.958 0.1069 -0.8289 0.1703 22291TIP3 H223448 7.938 5.485 12.905 -0.1546 -1.6843 -0.5993 22292TIP3 OH223449 4.096 4.897 12.805 0.1614 -0.0096 0.0771 22292TIP3 H123450 4.150 4.818 12.807 -2.5387 -1.9809 -0.1282 22292TIP3 H223451 4.092 4.921 12.712 0.3108 -0.1043 0.0454 22293TIP3 OH223452 9.579 5.965 10.963 -0.0702 0.7340 0.2146 22293TIP3 H123453 9.560 5.871 10.962 -0.7143 0.8572 -0.0286 22293TIP3 H223454 9.595 5.987 10.871 -2.5252 1.3441 -0.1386 22294TIP3 OH223455 7.121 0.262 9.654 0.2713 -0.4786 -0.2727 22294TIP3 H123456 7.072 0.325 9.601 -0.5105 0.8799 1.8963 22294TIP3 H223457 7.184 0.223 9.594 0.2042 1.7738 -1.9480 22295TIP3 OH223458 9.927 2.146 12.823 -0.4412 -0.2486 0.8010 22295TIP3 H123459 9.909 2.142 12.917 -0.8651 -0.9798 0.7022 22295TIP3 H223460 9.888 2.229 12.795 -2.1434 -0.9594 0.9246 22296TIP3 OH223461 11.090 1.270 4.118 0.4873 -0.3872 0.4873 22296TIP3 H123462 11.179 1.241 4.097 0.7265 0.6598 -0.0117 22296TIP3 H223463 11.092 1.364 4.103 -0.7872 -0.3962 0.2227 22297TIP3 OH223464 9.409 10.937 13.092 -0.4401 -0.8511 -0.0426 22297TIP3 H123465 9.349 10.969 13.159 -0.7802 -0.8219 -0.3532 22297TIP3 H223466 9.473 11.008 13.081 -1.3045 -0.1761 -0.8657 22298TIP3 OH223467 3.847 5.559 2.777 -0.2753 -0.2129 -0.1099 22298TIP3 H123468 3.895 5.580 2.697 -0.4251 -0.1058 -0.1722 22298TIP3 H223469 3.806 5.642 2.803 -1.0508 -0.4710 -0.4784 22299TIP3 OH223470 7.982 9.651 3.590 -0.1564 0.3626 -0.0414 22299TIP3 H123471 7.890 9.649 3.561 0.4775 -1.0557 -2.2291 22299TIP3 H223472 7.994 9.568 3.637 0.1052 0.3374 -0.1523 22300TIP3 OH223473 8.166 5.206 11.024 0.9791 0.1730 -0.1018 22300TIP3 H123474 8.106 5.144 10.983 0.9117 -0.5960 1.1104 22300TIP3 H223475 8.253 5.170 11.008 1.1989 1.4923 -2.1995 22301TIP3 OH223476 4.723 8.302 12.720 -0.2471 0.0214 -0.1945 22301TIP3 H123477 4.656 8.287 12.653 -1.0044 1.8158 0.1081 22301TIP3 H223478 4.680 8.359 12.784 1.9253 2.4078 -0.6912 22302TIP3 OH223479 5.881 4.967 12.199 0.4836 0.6583 0.5179 22302TIP3 H123480 5.969 5.004 12.189 -0.0430 2.4327 1.7634 22302TIP3 H223481 5.860 4.931 12.114 2.4458 0.0984 0.2180 22303TIP3 OH223482 3.622 7.049 10.813 0.2904 -0.1854 0.8557 22303TIP3 H123483 3.527 7.039 10.801 0.4340 0.0339 -0.6764 22303TIP3 H223484 3.651 7.093 10.734 1.4197 1.4971 2.1498 22304TIP3 OH223485 4.194 5.536 12.370 -0.4045 0.0261 -0.0146 22304TIP3 H123486 4.201 5.630 12.355 -1.5545 0.0818 -0.3087 22304TIP3 H223487 4.116 5.527 12.424 1.3197 -0.5324 2.5554 22305TIP3 OH223488 1.536 3.243 10.389 0.0274 -0.4262 0.2018 22305TIP3 H123489 1.495 3.249 10.303 0.0552 -0.2631 0.2001 22305TIP3 H223490 1.475 3.288 10.448 0.9978 1.3319 -0.0759 22306TIP3 OH223491 8.734 2.760 12.417 0.6935 0.1161 -0.1588 22306TIP3 H123492 8.781 2.703 12.356 -0.4723 -0.7665 -0.2698 22306TIP3 H223493 8.670 2.702 12.460 1.1820 0.8099 1.5871 22307TIP3 OH223494 5.608 6.919 2.887 0.0731 0.0977 0.0351 22307TIP3 H123495 5.621 6.964 2.803 0.6471 -1.4731 -0.7651 22307TIP3 H223496 5.525 6.954 2.920 -0.5521 0.2452 -1.5603 22308TIP3 OH223497 1.898 9.913 3.235 0.1315 0.2030 -0.3340 22308TIP3 H123498 1.843 9.900 3.312 -1.3782 0.3082 -1.3446 22308TIP3 H223499 1.941 9.997 3.249 -0.2154 0.2689 0.3302 22309TIP3 OH223500 11.682 10.751 10.337 -0.6594 0.2292 -0.1679 22309TIP3 H123501 11.606 10.799 10.369 -0.8204 -0.7674 1.0315 22309TIP3 H223502 11.755 10.786 10.387 -0.5792 0.0978 -0.1924 22310TIP3 OH223503 6.485 6.245 4.590 0.3164 -0.0177 0.0503 22310TIP3 H123504 6.540 6.282 4.521 0.4993 -0.4246 -0.0260 22310TIP3 H223505 6.499 6.303 4.665 0.9856 -0.2126 0.0803 22311TIP3 OH223506 11.156 10.004 10.873 0.1379 0.0193 -0.1311 22311TIP3 H123507 11.214 9.965 10.808 0.9757 0.3904 0.3895 22311TIP3 H223508 11.207 10.005 10.954 0.8971 3.8989 -0.4837 22312TIP3 OH223509 11.627 6.943 9.065 0.6975 -0.3216 -1.0391 22312TIP3 H123510 11.684 7.018 9.054 0.8811 -0.3227 -0.2027 22312TIP3 H223511 11.666 6.874 9.011 1.7742 -0.4666 -0.1169 22313TIP3 OH223512 11.645 7.647 8.583 -0.3718 -0.0551 -0.0987 22313TIP3 H123513 11.722 7.679 8.629 1.3425 -1.3813 -1.8963 22313TIP3 H223514 11.586 7.722 8.580 0.9523 1.0830 1.0960 22314TIP3 OH223515 2.829 0.167 12.768 -0.0931 -0.8323 0.2689 22314TIP3 H123516 2.815 0.262 12.766 -5.2420 -1.2393 2.8479 22314TIP3 H223517 2.808 0.138 12.679 -0.6986 0.2082 0.0586 22315TIP3 OH223518 10.908 8.967 12.151 0.3232 -0.4400 -0.0815 22315TIP3 H123519 10.856 8.904 12.201 0.0726 -0.6197 -0.5631 22315TIP3 H223520 10.944 9.026 12.217 -0.6794 -0.1727 0.2367 22316TIP3 OH223521 5.256 7.021 1.192 0.5041 0.1375 0.2985 22316TIP3 H123522 5.213 6.935 1.191 -0.2716 0.5146 0.0708 22316TIP3 H223523 5.338 7.007 1.239 0.5601 -0.8117 -0.0655 22317TIP3 OH223524 7.703 0.653 1.192 -0.7355 0.1231 0.7644 22317TIP3 H123525 7.784 0.649 1.141 -1.0299 -1.1253 0.3644 22317TIP3 H223526 7.707 0.575 1.248 -1.5206 0.2169 0.9549 22318TIP3 OH223527 8.820 2.038 2.070 -0.1164 0.4981 0.1191 22318TIP3 H123528 8.756 2.049 2.140 -0.2198 -1.6265 0.4173 22318TIP3 H223529 8.894 1.994 2.112 1.0614 1.8227 -0.4896 22319TIP3 OH223530 2.469 5.048 1.968 0.5414 0.1196 -0.1366 22319TIP3 H123531 2.404 5.103 2.013 0.5242 -0.3476 0.4261 22319TIP3 H223532 2.550 5.064 2.015 0.5804 -0.1761 -0.0988 22320TIP3 OH223533 2.683 10.869 3.926 0.1830 0.9043 -0.0059 22320TIP3 H123534 2.622 10.942 3.922 0.5348 1.1431 -1.9393 22320TIP3 H223535 2.770 10.909 3.920 0.3825 0.3540 -0.9411 22321TIP3 OH223536 5.135 7.986 9.243 0.0749 1.1092 0.0750 22321TIP3 H123537 5.171 7.916 9.298 0.4830 2.2377 1.3117 22321TIP3 H223538 5.182 7.978 9.160 0.3304 0.1219 0.2963 22322TIP3 OH223539 3.323 8.554 2.674 -0.5143 0.7446 -0.3132 22322TIP3 H123540 3.394 8.495 2.651 -0.0476 1.5334 -0.9429 22322TIP3 H223541 3.324 8.556 2.770 1.8998 2.5813 -0.2885 22323TIP3 OH223542 7.573 10.249 4.366 0.5674 0.5176 0.1204 22323TIP3 H123543 7.580 10.162 4.406 -1.2547 0.4375 0.3288 22323TIP3 H223544 7.598 10.309 4.436 0.3055 0.2293 0.4668 22324TIP3 OH223545 1.099 9.083 0.612 0.3476 -0.2171 -0.2957 22324TIP3 H123546 1.185 9.088 0.571 0.2658 1.3356 -0.3397 22324TIP3 H223547 1.073 8.992 0.602 1.4730 -0.4502 -1.3374 22325TIP3 OH223548 6.393 11.469 4.311 0.4236 -0.1940 -0.0100 22325TIP3 H123549 6.463 11.403 4.312 0.5211 -0.1267 2.2487 22325TIP3 H223550 6.395 11.504 4.222 3.8977 0.4640 0.1899 22326TIP3 OH223551 10.618 10.989 3.192 0.0052 0.0703 0.0286 22326TIP3 H123552 10.523 10.976 3.197 0.2449 -2.0203 -0.0350 22326TIP3 H223553 10.632 11.030 3.107 -0.7932 0.1458 -0.0780 22327TIP3 OH223554 5.508 9.322 9.599 0.0299 0.5805 0.0866 22327TIP3 H123555 5.559 9.243 9.581 0.3298 0.9855 -0.9061 22327TIP3 H223556 5.421 9.290 9.624 0.2114 -0.0619 -0.0854 22328TIP3 OH223557 5.829 3.648 12.567 0.0413 0.2250 0.0615 22328TIP3 H123558 5.829 3.564 12.520 1.3233 1.6714 -2.8167 22328TIP3 H223559 5.920 3.660 12.594 -0.0997 0.7396 0.3163 22329TIP3 OH223560 8.289 1.113 1.864 -0.7890 -0.1520 -0.4036 22329TIP3 H123561 8.238 1.170 1.806 0.9266 -2.1223 -4.1815 22329TIP3 H223562 8.251 1.026 1.852 1.2692 -1.0712 -0.6818 22330TIP3 OH223563 4.134 4.347 1.427 0.5265 -0.2050 -0.0867 22330TIP3 H123564 4.101 4.345 1.517 -0.4582 -0.2901 -0.4321 22330TIP3 H223565 4.200 4.279 1.423 1.5584 0.7034 0.9311 22331TIP3 OH223566 1.814 1.466 3.520 -0.2689 -0.1473 0.3175 22331TIP3 H123567 1.759 1.397 3.483 -1.7147 0.9206 0.4338 22331TIP3 H223568 1.837 1.521 3.446 0.3649 -0.3878 0.3290 22332TIP3 OH223569 2.738 2.055 12.459 -0.3857 0.2798 -0.5689 22332TIP3 H123570 2.799 1.990 12.424 -0.8734 -0.0506 -0.8200 22332TIP3 H223571 2.794 2.126 12.490 0.1673 -0.3331 -0.1225 22333TIP3 OH223572 3.303 11.419 11.205 0.1025 -0.2364 0.3591 22333TIP3 H123573 3.274 11.366 11.131 -0.5938 -0.2030 0.6066 22333TIP3 H223574 3.391 11.447 11.181 0.3236 -1.1729 0.0493 22334TIP3 OH223575 6.591 10.422 8.826 0.2471 -0.0458 0.5552 22334TIP3 H123576 6.621 10.494 8.881 -1.6059 0.3325 1.1232 22334TIP3 H223577 6.620 10.445 8.737 2.5453 -0.2617 1.1938 22335TIP3 OH223578 9.397 11.784 12.655 0.2998 -0.1204 0.6818 22335TIP3 H123579 9.321 11.792 12.712 -0.3261 -0.5628 -0.0623 22335TIP3 H223580 9.375 11.837 12.578 0.9174 0.0738 0.6333 22336TIP3 OH223581 7.663 1.093 3.220 0.6796 0.0255 -0.1034 22336TIP3 H123582 7.637 1.091 3.128 -1.2292 -1.3047 0.4005 22336TIP3 H223583 7.601 1.153 3.261 -1.0881 -2.3306 0.9226 22337TIP3 OH223584 0.356 7.134 10.511 -0.0956 -0.0570 0.2133 22337TIP3 H123585 0.451 7.118 10.504 0.0891 1.1456 -0.2399 22337TIP3 H223586 0.318 7.085 10.438 0.1308 -0.8368 0.6094 22338TIP3 OH223587 6.005 6.871 4.877 -0.2770 0.0795 1.0031 22338TIP3 H123588 6.049 6.859 4.962 0.4137 -0.3531 0.6010 22338TIP3 H223589 5.942 6.799 4.873 0.4598 -0.5568 0.6838 22339TIP3 OH223590 8.578 9.899 1.358 0.2521 -0.3845 -0.4880 22339TIP3 H123591 8.549 9.822 1.407 -0.6000 -0.5059 -1.1733 22339TIP3 H223592 8.657 9.927 1.404 -1.2708 0.3555 1.8824 22340TIP3 OH223593 10.342 1.967 12.119 0.0930 0.5196 -0.2265 22340TIP3 H123594 10.389 1.988 12.200 -0.5343 -0.7632 0.5053 22340TIP3 H223595 10.321 2.052 12.081 0.7377 1.1458 0.7690 22341TIP3 OH223596 10.676 0.857 11.017 -0.1475 0.0233 0.5388 22341TIP3 H123597 10.660 0.906 11.097 -2.3794 0.9483 -0.4234 22341TIP3 H223598 10.607 0.791 11.015 -0.8315 0.7446 -1.1636 22342TIP3 OH223599 2.421 8.925 11.962 0.1571 -0.4482 0.1711 22342TIP3 H123600 2.476 8.968 12.028 0.1736 -0.1326 -0.0477 22342TIP3 H223601 2.474 8.852 11.930 -0.2972 -1.3217 1.3456 22343TIP3 OH223602 1.396 6.066 1.769 0.2235 -0.1187 -0.5763 22343TIP3 H123603 1.426 6.006 1.837 1.5704 1.0189 -0.1323 22343TIP3 H223604 1.401 6.014 1.688 1.6470 -0.5374 -0.2459 22344TIP3 OH223605 2.253 0.027 0.528 0.0494 -0.0071 -0.3584 22344TIP3 H123606 2.195 0.037 0.604 1.7850 0.0491 1.0118 22344TIP3 H223607 2.201 0.060 0.455 -1.9006 -0.5970 0.6770 22345TIP3 OH223608 5.219 2.236 10.101 -0.5563 0.2507 -0.2553 22345TIP3 H123609 5.194 2.157 10.052 -0.1719 0.5491 -0.9555 22345TIP3 H223610 5.311 2.251 10.077 -0.5611 0.7861 0.0435 22346TIP3 OH223611 2.780 8.731 2.474 0.4358 -0.0725 -0.0056 22346TIP3 H123612 2.802 8.733 2.566 -0.0980 -2.6162 0.2569 22346TIP3 H223613 2.834 8.662 2.437 1.2963 1.4810 -1.8389 22347TIP3 OH223614 3.895 1.851 0.545 -0.4588 -0.2104 0.0632 22347TIP3 H123615 3.822 1.800 0.510 -0.0262 0.4527 -1.9109 22347TIP3 H223616 3.968 1.789 0.550 0.3847 0.3043 -3.3859 22348TIP3 OH223617 5.651 7.142 11.687 -0.2472 -0.1899 -0.2100 22348TIP3 H123618 5.653 7.142 11.782 0.2201 -0.1528 -0.2201 22348TIP3 H223619 5.573 7.194 11.665 -1.1688 -1.3672 0.1640 22349TIP3 OH223620 9.396 9.479 1.268 -0.3952 -0.0513 -0.4810 22349TIP3 H123621 9.447 9.559 1.278 -0.4117 -0.2416 1.6494 22349TIP3 H223622 9.442 9.429 1.200 0.8175 0.8627 -0.3628 22350TIP3 OH223623 8.663 9.401 12.755 -0.7064 -0.5415 -0.0853 22350TIP3 H123624 8.669 9.415 12.660 -1.9027 0.1863 -0.0672 22350TIP3 H223625 8.740 9.348 12.776 -0.6557 -1.0779 -1.5280 22351TIP3 OH223626 5.962 6.005 0.908 0.2418 0.3376 1.0655 22351TIP3 H123627 5.968 5.910 0.898 0.0752 0.4689 -0.6328 22351TIP3 H223628 6.028 6.040 0.848 -0.8263 1.3010 0.4028 22352TIP3 OH223629 5.158 8.853 1.314 0.5904 0.1046 0.0441 22352TIP3 H123630 5.158 8.940 1.356 -0.2873 0.0086 0.2594 22352TIP3 H223631 5.196 8.795 1.380 1.2439 0.3250 -0.1255 22353TIP3 OH223632 10.332 8.213 1.906 -0.4312 -0.1198 -0.3864 22353TIP3 H123633 10.425 8.190 1.914 -0.4908 -0.2598 -0.0763 22353TIP3 H223634 10.305 8.173 1.824 0.0681 0.9010 -1.0726 22354TIP3 OH223635 4.145 0.112 1.436 -0.3319 -0.1968 -0.3017 22354TIP3 H123636 4.073 0.049 1.432 -0.0178 -0.7626 1.6004 22354TIP3 H223637 4.132 0.159 1.518 0.7579 0.5864 -0.5447 22355TIP3 OH223638 0.663 10.593 0.429 0.4833 0.1476 0.1859 22355TIP3 H123639 0.680 10.640 0.348 0.4387 1.0763 0.7083 22355TIP3 H223640 0.577 10.624 0.457 -0.2898 -1.4462 -0.2840 22356TIP3 OH223641 7.184 9.340 10.130 0.1289 -0.6497 -0.1550 22356TIP3 H123642 7.106 9.375 10.172 -0.0692 -2.4217 1.0770 22356TIP3 H223643 7.151 9.284 10.060 0.3524 -0.2431 -0.5882 22357TIP3 OH223644 9.285 9.680 3.569 0.6980 0.1290 0.0921 22357TIP3 H123645 9.254 9.761 3.528 -0.3767 -0.3250 -0.0181 22357TIP3 H223646 9.341 9.639 3.503 -0.6317 -0.3601 -0.7713 22358TIP3 OH223647 1.977 8.243 1.140 0.1471 0.7028 -0.0086 22358TIP3 H123648 2.016 8.205 1.062 0.2667 0.6646 0.0695 22358TIP3 H223649 1.947 8.168 1.191 -2.3062 0.7763 -1.2188 22359TIP3 OH223650 9.987 4.973 10.981 -0.2136 -0.8222 0.3572 22359TIP3 H123651 9.915 4.995 10.923 -0.6098 -1.9236 0.3951 22359TIP3 H223652 9.963 5.009 11.066 -0.6196 -0.9873 0.3135 22360TIP3 OH223653 7.391 7.070 12.378 -0.3742 0.0635 0.0675 22360TIP3 H123654 7.475 7.097 12.342 0.3525 -1.8298 0.2226 22360TIP3 H223655 7.360 7.001 12.319 -0.7356 -0.7835 1.2042 22361TIP3 OH223656 2.665 1.592 13.052 0.9618 0.0900 0.6255 22361TIP3 H123657 2.760 1.604 13.045 1.3045 -2.6720 -1.5017 22361TIP3 H223658 2.638 1.564 12.964 -1.6170 -0.4336 1.4998 22362TIP3 OH223659 9.012 4.873 11.749 -0.7555 0.0831 0.4925 22362TIP3 H123660 8.990 4.948 11.804 0.1956 0.3841 0.4872 22362TIP3 H223661 9.010 4.907 11.659 -0.3471 0.1079 0.4889 22363TIP3 OH223662 6.925 2.567 0.745 -0.1034 0.9177 0.2595 22363TIP3 H123663 6.870 2.636 0.708 -1.4039 -0.2083 -0.0085 22363TIP3 H223664 6.867 2.521 0.806 1.0713 0.7615 1.2984 22364TIP3 OH223665 7.221 4.718 10.401 0.1163 0.4262 -0.5566 22364TIP3 H123666 7.250 4.707 10.311 -0.9457 -1.1029 -0.7621 22364TIP3 H223667 7.284 4.669 10.453 0.7958 1.4058 -0.4356 22365TIP3 OH223668 7.210 3.527 1.989 0.0765 -0.1361 0.6101 22365TIP3 H123669 7.157 3.527 2.068 -0.4194 -1.9402 0.3024 22365TIP3 H223670 7.297 3.498 2.018 0.5636 1.4673 0.8660 22366TIP3 OH223671 0.467 4.652 0.623 0.4584 -0.0360 -0.6104 22366TIP3 H123672 0.537 4.644 0.687 -0.3891 0.4920 0.4097 22366TIP3 H223673 0.402 4.587 0.651 1.9431 -3.1236 -3.5465 22367TIP3 OH223674 10.993 4.918 1.692 0.9042 0.2886 -0.0404 22367TIP3 H123675 11.062 4.860 1.661 1.6671 2.0340 -1.8213 22367TIP3 H223676 10.966 4.967 1.615 -1.1780 0.8518 0.9605 22368TIP3 OH223677 11.220 6.979 0.864 0.1758 -0.3690 0.1259 22368TIP3 H123678 11.284 6.948 0.799 0.6676 1.8322 -0.5081 22368TIP3 H223679 11.266 7.048 0.911 -1.4527 0.6720 0.2474 22369TIP3 OH223680 2.930 11.199 4.905 1.0368 0.0739 0.3710 22369TIP3 H123681 3.004 11.259 4.890 0.7416 0.1499 -0.8703 22369TIP3 H223682 2.878 11.242 4.972 1.6853 0.4152 0.6703 22370TIP3 OH223683 1.893 3.682 9.517 0.0940 0.9507 0.0434 22370TIP3 H123684 1.986 3.697 9.502 -0.0284 0.5651 -1.2702 22370TIP3 H223685 1.868 3.744 9.585 1.6634 -0.1044 1.6550 22371TIP3 OH223686 10.726 8.961 0.913 0.1564 -0.5008 0.0409 22371TIP3 H123687 10.758 8.910 0.986 -1.5428 -0.3830 0.9290 22371TIP3 H223688 10.693 9.042 0.953 1.8576 0.8998 -1.2068 22372TIP3 OH223689 1.677 7.340 8.798 0.0662 0.5505 -0.0678 22372TIP3 H123690 1.624 7.325 8.876 0.1860 2.4559 0.4156 22372TIP3 H223691 1.713 7.428 8.809 3.6968 -0.7491 -0.1712 22373TIP3 OH223692 0.745 0.420 3.520 -0.6413 -0.3458 0.0495 22373TIP3 H123693 0.672 0.464 3.479 -1.5337 -2.0212 -0.2632 22373TIP3 H223694 0.814 0.486 3.524 -2.0719 1.2198 0.1633 22374TIP3 OH223695 5.725 9.668 0.149 0.4447 -0.3499 0.6540 22374TIP3 H123696 5.664 9.627 0.209 0.2017 1.6811 1.8789 22374TIP3 H223697 5.781 9.723 0.204 1.4040 0.1899 -0.7729 22375TIP3 OH223698 10.262 6.670 8.262 -0.3217 -0.1585 -0.0710 22375TIP3 H123699 10.240 6.690 8.171 -0.3066 0.0094 -0.0376 22375TIP3 H223700 10.232 6.579 8.274 0.6972 -0.5670 -0.5688 22376TIP3 OH223701 10.474 3.214 12.964 0.3288 0.6692 -0.2377 22376TIP3 H123702 10.425 3.224 12.882 -0.4027 1.4381 0.2699 22376TIP3 H223703 10.433 3.140 13.008 1.1278 -0.1425 -0.8296 22377TIP3 OH223704 11.441 7.185 9.477 0.1251 -0.0489 -0.5989 22377TIP3 H123705 11.445 7.123 9.403 -1.8900 1.0422 -1.6953 22377TIP3 H223706 11.369 7.154 9.531 -1.0859 1.3960 -1.2959 22378TIP3 OH223707 11.154 1.627 12.641 0.0463 -0.8157 0.4483 22378TIP3 H123708 11.175 1.538 12.611 0.5438 -0.6021 0.1576 22378TIP3 H223709 11.073 1.616 12.691 0.4676 -1.5482 0.9961 22379TIP3 OH223710 2.029 0.063 9.227 0.2683 -0.2780 0.5151 22379TIP3 H123711 2.037 0.115 9.147 3.8367 -1.2885 0.0388 22379TIP3 H223712 2.098 0.097 9.284 -0.1004 -1.7054 1.8670 22380TIP3 OH223713 4.653 11.104 11.204 -0.2995 -0.5187 0.5771 22380TIP3 H123714 4.679 11.090 11.113 1.9214 1.7452 0.7795 22380TIP3 H223715 4.629 11.017 11.235 -2.1256 -1.2327 -2.4044 22381TIP3 OH223716 9.974 5.982 0.169 -0.2859 -0.1860 0.0154 22381TIP3 H123717 10.065 5.972 0.196 -0.5321 0.2039 1.0170 22381TIP3 H223718 9.937 6.044 0.232 -1.7846 -1.8756 0.8819 22382TIP3 OH223719 10.831 4.958 9.830 -0.0183 -0.2494 -0.1087 22382TIP3 H123720 10.925 4.957 9.849 -0.3584 0.0932 1.7983 22382TIP3 H223721 10.825 4.981 9.738 1.7673 -0.0339 -0.1987 22383TIP3 OH223722 7.773 9.407 12.352 0.1627 0.3387 -0.7227 22383TIP3 H123723 7.739 9.428 12.265 0.4443 0.5167 -0.7889 22383TIP3 H223724 7.801 9.315 12.344 1.0882 0.6467 -1.1012 22384TIP3 OH223725 7.281 2.333 5.244 -0.2217 -0.4225 -0.3639 22384TIP3 H123726 7.202 2.290 5.213 -1.5627 -0.2090 2.4853 22384TIP3 H223727 7.352 2.271 5.224 -1.0119 -0.5694 -3.0470 22385TIP3 OH223728 9.281 3.054 1.681 0.5738 -0.1171 0.3844 22385TIP3 H123729 9.208 3.024 1.736 0.4693 2.2453 1.6724 22385TIP3 H223730 9.354 3.062 1.741 0.6416 1.8854 0.0880 22386TIP3 OH223731 11.376 2.614 11.591 -0.3305 0.2970 -0.0711 22386TIP3 H123732 11.334 2.531 11.570 0.8561 -0.5199 0.6651 22386TIP3 H223733 11.463 2.609 11.551 0.5170 0.3137 1.6383 22387TIP3 OH223734 4.581 5.032 2.465 -0.0783 0.1148 0.0872 22387TIP3 H123735 4.611 5.010 2.377 -0.5490 -3.5308 0.6761 22387TIP3 H223736 4.661 5.058 2.511 0.6482 -0.5744 -0.7437 22388TIP3 OH223737 0.373 8.207 11.836 -0.4230 -0.5388 -0.5370 22388TIP3 H123738 0.433 8.188 11.764 1.4345 0.2269 0.7488 22388TIP3 H223739 0.340 8.122 11.864 1.4121 -1.1511 -0.1485 22389TIP3 OH223740 8.803 8.268 1.834 0.3209 -0.0693 -0.1388 22389TIP3 H123741 8.798 8.334 1.766 -0.1004 0.6053 0.5276 22389TIP3 H223742 8.716 8.227 1.834 1.2721 -2.2929 -2.1410 22390TIP3 OH223743 4.478 2.044 1.091 -0.6544 0.0754 0.2040 22390TIP3 H123744 4.473 2.016 1.182 1.1161 -2.8147 -0.4504 22390TIP3 H223745 4.526 2.127 1.094 3.1707 -1.9532 1.7917 22391TIP3 OH223746 1.052 8.786 2.399 0.0252 -0.6095 0.5174 22391TIP3 H123747 1.123 8.786 2.464 -0.9050 -1.5731 1.5745 22391TIP3 H223748 0.976 8.818 2.447 -0.7046 -1.4350 -0.0707 22392TIP3 OH223749 6.211 11.552 10.023 -0.7516 -0.2331 0.2034 22392TIP3 H123750 6.220 11.463 10.059 -0.9254 -0.5481 -0.5072 22392TIP3 H223751 6.192 11.538 9.930 -1.1848 0.5455 0.1656 22393TIP3 OH223752 7.123 9.740 4.504 0.6576 -0.6411 0.0325 22393TIP3 H123753 7.112 9.685 4.581 -0.9908 0.3799 0.5574 22393TIP3 H223754 7.200 9.794 4.524 0.9799 -1.2281 0.4131 22394TIP3 OH223755 8.406 3.758 3.515 0.2681 0.1346 -0.1810 22394TIP3 H123756 8.314 3.736 3.497 0.0918 0.0167 0.8262 22394TIP3 H223757 8.456 3.706 3.452 -0.3652 0.5072 -1.0157 22395TIP3 OH223758 9.091 4.393 10.846 -0.3053 0.4484 -0.2516 22395TIP3 H123759 9.024 4.460 10.860 0.0759 1.2153 -1.8669 22395TIP3 H223760 9.127 4.376 10.933 0.0357 2.8305 0.1443 22396TIP3 OH223761 0.129 1.630 9.203 -0.4629 0.1192 1.0315 22396TIP3 H123762 0.125 1.570 9.129 -0.4524 0.9934 0.3060 22396TIP3 H223763 0.213 1.610 9.245 0.2419 0.6277 -0.0853 22397TIP3 OH223764 0.713 1.399 10.379 0.2428 -0.5165 0.1123 22397TIP3 H123765 0.697 1.427 10.469 0.4393 -0.9183 0.2771 22397TIP3 H223766 0.636 1.428 10.330 0.8154 1.0275 0.1009 22398TIP3 OH223767 7.251 5.580 12.488 0.3720 0.2978 -0.2928 22398TIP3 H123768 7.199 5.527 12.549 1.4000 -1.1894 -0.6464 22398TIP3 H223769 7.227 5.671 12.509 -0.9755 -0.2566 0.7726 22399TIP3 OH223770 4.609 0.136 10.413 0.0574 0.0018 -0.0512 22399TIP3 H123771 4.687 0.081 10.425 -0.0950 0.0460 1.2792 22399TIP3 H223772 4.608 0.194 10.489 -0.2497 1.3021 -1.0041 22400TIP3 OH223773 6.400 6.144 4.058 0.3387 0.4254 0.4142 22400TIP3 H123774 6.362 6.094 3.986 -1.4686 1.7053 0.4179 22400TIP3 H223775 6.430 6.077 4.120 1.9897 -0.7030 -1.4643 22401TIP3 OH223776 3.130 1.747 4.496 -0.4108 0.3477 0.6156 22401TIP3 H123777 3.165 1.662 4.469 1.4808 1.1728 0.3458 22401TIP3 H223778 3.059 1.764 4.435 0.1253 -0.3887 -0.2416 22402TIP3 OH223779 11.345 4.810 3.357 0.2696 -0.0193 -0.3585 22402TIP3 H123780 11.354 4.803 3.452 -0.9698 2.0341 -0.0259 22402TIP3 H223781 11.350 4.720 3.325 1.9503 -0.6604 1.5030 22403TIP3 OH223782 0.976 9.410 12.620 0.5349 -0.3322 -0.4320 22403TIP3 H123783 1.027 9.332 12.640 1.0235 0.3026 0.8614 22403TIP3 H223784 0.896 9.376 12.578 1.8883 -1.3407 -2.3569 22404TIP3 OH223785 6.139 9.525 1.837 -0.1561 0.0098 -0.0850 22404TIP3 H123786 6.096 9.510 1.921 -1.6600 1.0292 -0.6341 22404TIP3 H223787 6.115 9.614 1.813 0.2760 -0.2438 -1.5826 22405TIP3 OH223788 2.632 3.024 10.689 0.2162 -0.2034 -0.2620 22405TIP3 H123789 2.668 3.112 10.680 -1.4627 0.5622 -0.0359 22405TIP3 H223790 2.659 2.996 10.777 -1.2442 1.1290 0.6796 22406TIP3 OH223791 6.611 4.399 1.715 -0.5755 -0.0977 -0.2559 22406TIP3 H123792 6.641 4.315 1.679 -1.1506 -0.7762 0.7862 22406TIP3 H223793 6.690 4.452 1.720 -0.2513 -0.4633 -1.2134 22407TIP3 OH223794 10.357 5.650 11.416 -0.0376 0.0862 0.2666 22407TIP3 H123795 10.312 5.725 11.377 2.7346 1.8761 0.1890 22407TIP3 H223796 10.405 5.611 11.343 0.8650 0.0729 0.8514 22408TIP3 OH223797 6.581 0.192 0.228 0.4533 -0.6654 0.2001 22408TIP3 H123798 6.608 0.186 0.137 -1.7591 -3.8391 -0.4086 22408TIP3 H223799 6.644 0.136 0.275 -0.2952 -1.6910 0.0272 22409TIP3 OH223800 7.019 0.599 1.576 -0.3961 -0.0987 -0.2606 22409TIP3 H123801 7.029 0.694 1.580 3.1826 -0.3144 -1.1727 22409TIP3 H223802 7.063 0.566 1.654 -3.1211 -1.0512 0.9916 22410TIP3 OH223803 1.176 0.556 4.072 -0.0461 -0.0773 0.1974 22410TIP3 H123804 1.081 0.568 4.059 -0.1992 -1.3878 0.0379 22410TIP3 H223805 1.196 0.474 4.027 0.6958 -1.1254 2.3314 22411TIP3 OH223806 2.106 10.154 9.348 -0.5492 0.1332 0.0751 22411TIP3 H123807 2.115 10.104 9.429 -1.8795 1.3481 1.0316 22411TIP3 H223808 2.163 10.110 9.286 0.5095 -0.8419 1.6684 22412TIP3 OH223809 7.838 1.620 9.075 -0.0052 -0.2857 0.1386 22412TIP3 H123810 7.919 1.583 9.109 0.5984 0.2109 -0.7550 22412TIP3 H223811 7.814 1.687 9.139 1.9525 1.7326 -1.1103 22413TIP3 OH223812 9.113 5.350 8.568 0.1586 -0.4529 0.4947 22413TIP3 H123813 9.095 5.271 8.516 -1.1239 0.5395 -0.6491 22413TIP3 H223814 9.092 5.325 8.658 0.4563 -1.6153 0.2580 22414TIP3 OH223815 7.104 5.025 10.170 0.3995 0.8310 -0.1362 22414TIP3 H123816 7.012 4.999 10.168 0.8519 -0.9279 0.0552 22414TIP3 H223817 7.151 4.951 10.133 2.0997 -0.2708 3.6682 22415TIP3 OH223818 5.427 5.945 12.353 -0.4361 0.1672 -0.3618 22415TIP3 H123819 5.482 5.920 12.427 3.2063 -1.7106 -3.3835 22415TIP3 H223820 5.343 5.903 12.371 0.1954 -0.0547 2.7220 22416TIP3 OH223821 8.593 1.099 0.000 -0.9778 -0.4414 -0.5297 22416TIP3 H123822 8.590 1.170 -0.064 -0.8303 -1.3301 -1.5268 22416TIP3 H223823 8.560 1.139 0.081 -1.4953 0.5947 -1.2367 22417TIP3 OH223824 0.755 3.487 10.315 0.2266 -0.3668 0.3278 22417TIP3 H123825 0.717 3.458 10.232 -0.6524 -2.9356 1.5090 22417TIP3 H223826 0.704 3.440 10.382 1.2611 1.1767 2.3138 22418TIP3 OH223827 11.384 0.599 12.110 -0.3416 0.3245 0.1514 22418TIP3 H123828 11.415 0.538 12.177 -1.6379 0.5237 0.9597 22418TIP3 H223829 11.385 0.684 12.153 -2.4080 0.2796 0.3785 22419TIP3 OH223830 8.160 3.682 12.056 0.2567 -0.4433 -0.6244 22419TIP3 H123831 8.074 3.674 12.016 -0.3689 0.4219 0.4954 22419TIP3 H223832 8.149 3.644 12.144 0.9920 -0.2647 -0.4487 22420TIP3 OH223833 6.018 7.593 9.675 0.0885 0.3948 0.8207 22420TIP3 H123834 6.072 7.659 9.631 -1.7865 1.0971 -0.5826 22420TIP3 H223835 5.942 7.642 9.707 -0.5435 -0.8187 1.2351 22421TIP3 OH223836 10.374 0.676 11.490 0.1199 -0.2327 -0.3831 22421TIP3 H123837 10.455 0.718 11.518 0.4644 -1.1791 0.0771 22421TIP3 H223838 10.395 0.640 11.403 0.4512 -1.1323 0.0522 22422TIP3 OH223839 3.973 4.330 4.435 -0.1291 0.3300 -0.1738 22422TIP3 H123840 3.998 4.285 4.355 -0.3077 -1.7691 0.8942 22422TIP3 H223841 4.056 4.365 4.469 -0.0746 1.3952 -1.2999 22423TIP3 OH223842 7.292 7.382 9.383 0.8059 0.0344 -0.3265 22423TIP3 H123843 7.298 7.453 9.319 2.1401 1.0647 0.8982 22423TIP3 H223844 7.370 7.329 9.367 0.2081 -0.7546 -0.7228 22424TIP3 OH223845 9.002 9.991 9.079 0.0129 -0.2272 0.6532 22424TIP3 H123846 9.096 9.969 9.078 0.5742 1.8985 -1.2471 22424TIP3 H223847 8.958 9.909 9.057 1.6176 -0.6970 -1.0329 22425TIP3 OH223848 5.265 9.751 10.502 0.3154 0.1245 0.0462 22425TIP3 H123849 5.297 9.673 10.457 -0.4875 -0.6531 0.7609 22425TIP3 H223850 5.334 9.816 10.492 0.3416 -0.1683 -1.8885 22426TIP3 OH223851 4.461 10.385 9.829 0.7481 -0.8964 -0.0511 22426TIP3 H123852 4.521 10.401 9.901 -0.7299 -0.4567 1.1368 22426TIP3 H223853 4.513 10.336 9.765 2.2668 -0.7890 1.0353 22427TIP3 OH223854 11.412 6.681 0.000 -0.1784 -0.3303 -0.3887 22427TIP3 H123855 11.456 6.760 -0.030 1.4049 -0.5924 1.0401 22427TIP3 H223856 11.333 6.712 0.044 -0.8645 0.2416 -1.9416 22428TIP3 OH223857 2.854 11.226 8.599 -0.3002 -0.1338 -0.3126 22428TIP3 H123858 2.914 11.162 8.560 -1.6330 -0.7636 -1.4260 22428TIP3 H223859 2.841 11.195 8.688 -0.5543 -1.1901 -0.6932 22429TIP3 OH223860 0.309 4.649 0.863 -0.1245 0.0103 0.5266 22429TIP3 H123861 0.264 4.569 0.835 -0.7500 1.1162 -1.8427 22429TIP3 H223862 0.250 4.689 0.926 -0.6314 -0.4903 0.3747 22430TIP3 OH223863 10.005 6.852 7.417 0.4409 0.0840 0.3338 22430TIP3 H123864 10.012 6.799 7.338 1.9187 -0.7177 0.9664 22430TIP3 H223865 9.942 6.920 7.395 1.3094 0.2759 -1.7668 22431TIP3 OH223866 6.328 1.974 3.068 -0.1990 -0.0525 0.6428 22431TIP3 H123867 6.312 2.036 2.997 -1.0319 0.1808 1.0222 22431TIP3 H223868 6.299 1.890 3.034 2.0351 -0.4887 -0.3076 22432TIP3 OH223869 3.233 5.872 1.030 0.0682 0.0129 -0.2070 22432TIP3 H123870 3.311 5.838 1.073 -0.7866 -1.8444 0.0017 22432TIP3 H223871 3.264 5.909 0.947 1.5939 2.6603 1.4524 22433TIP3 OH223872 7.800 4.040 9.391 -0.2296 -0.0867 -0.3829 22433TIP3 H123873 7.830 3.949 9.389 -0.6229 -0.2101 -1.0079 22433TIP3 H223874 7.871 4.088 9.435 0.0726 -0.6568 -0.2391 22434TIP3 OH223875 6.825 4.871 1.981 0.6173 -0.1629 -0.0758 22434TIP3 H123876 6.877 4.871 1.900 -0.1881 0.3213 -0.5998 22434TIP3 H223877 6.887 4.899 2.048 1.2848 -0.5232 -0.5293 22435TIP3 OH223878 4.426 10.834 0.726 0.0661 0.1104 -0.0125 22435TIP3 H123879 4.486 10.831 0.652 0.1050 0.2311 0.0144 22435TIP3 H223880 4.349 10.881 0.693 -0.7276 -1.4857 -0.5705 22436TIP3 OH223881 6.696 5.404 1.966 0.1773 0.3452 -0.0674 22436TIP3 H123882 6.737 5.474 2.017 -1.6883 0.3458 1.5833 22436TIP3 H223883 6.710 5.325 2.018 -3.0921 0.5921 1.4301 22437TIP3 OH223884 11.186 1.076 3.789 -0.1580 -0.0832 -0.3846 22437TIP3 H123885 11.164 0.983 3.788 0.8320 -0.3297 -1.9193 22437TIP3 H223886 11.101 1.120 3.795 -0.6646 -1.0656 -0.1507 22438TIP3 OH223887 9.737 10.765 12.634 0.7463 -0.5177 0.7527 22438TIP3 H123888 9.751 10.715 12.714 2.6788 -1.6804 -0.2526 22438TIP3 H223889 9.781 10.849 12.650 -1.2921 0.4040 1.9053 22439TIP3 OH223890 5.019 7.697 0.706 0.3410 -0.0721 -0.3218 22439TIP3 H123891 5.001 7.715 0.613 -0.3950 0.8785 -0.0062 22439TIP3 H223892 4.994 7.605 0.717 1.3782 -0.4987 -1.2871 22440TIP3 OH223893 4.082 4.706 1.870 -0.3259 -0.6351 -0.2297 22440TIP3 H123894 4.099 4.703 1.776 0.2143 -0.8822 -0.1266 22440TIP3 H223895 4.124 4.787 1.900 -1.2574 -0.0912 -0.3412 22441TIP3 OH223896 6.803 7.070 13.153 0.6383 -0.8377 0.2967 22441TIP3 H123897 6.765 7.139 13.098 -0.1760 -1.7018 -0.2686 22441TIP3 H223898 6.731 7.008 13.166 1.4558 -1.7698 0.4751 22442TIP3 OH223899 10.906 9.522 12.736 0.0771 -0.3282 0.3276 22442TIP3 H123900 10.985 9.533 12.789 1.1615 -0.2033 -1.2422 22442TIP3 H223901 10.865 9.609 12.737 1.0099 0.1388 -0.4217 22443TIP3 OH223902 10.843 6.375 12.837 -0.3700 0.2573 -0.0102 22443TIP3 H123903 10.889 6.457 12.821 2.1723 -1.0035 0.2057 22443TIP3 H223904 10.810 6.383 12.927 -0.9213 1.3467 -0.2968 22444TIP3 OH223905 5.406 11.356 1.685 -0.2210 0.0060 -0.7293 22444TIP3 H123906 5.464 11.325 1.615 1.7018 -0.0653 0.8179 22444TIP3 H223907 5.464 11.395 1.749 -2.0388 1.1368 0.3330 22445TIP3 OH223908 10.550 1.090 11.781 -0.0131 0.8046 -0.0022 22445TIP3 H123909 10.460 1.056 11.776 0.3871 -0.1055 -2.0588 22445TIP3 H223910 10.585 1.076 11.693 2.6332 -0.1913 1.1202 22446TIP3 OH223911 3.911 9.890 1.316 0.9314 -0.1434 0.2127 22446TIP3 H123912 3.845 9.922 1.254 1.7930 0.5775 -0.3691 22446TIP3 H223913 3.912 9.795 1.304 -3.1118 -0.8431 3.3888 22447TIP3 OH223914 9.173 8.365 3.558 -0.4493 0.1269 0.2794 22447TIP3 H123915 9.265 8.355 3.579 0.1601 -0.8634 -2.3676 22447TIP3 H223916 9.130 8.291 3.602 0.7296 -1.8355 -1.6508 22448TIP3 OH223917 2.751 5.138 4.664 0.4218 -0.6150 -0.3493 22448TIP3 H123918 2.825 5.117 4.608 1.0661 -2.4737 1.0833 22448TIP3 H223919 2.677 5.091 4.625 1.0318 -2.5473 0.6941 22449TIP3 OH223920 8.587 11.682 1.093 0.1625 -0.7248 -0.7351 22449TIP3 H123921 8.543 11.671 1.009 0.8865 -3.5567 -0.8488 22449TIP3 H223922 8.677 11.652 1.077 -0.3132 -3.8741 1.5514 22450TIP3 OH223923 10.225 9.678 0.882 -0.1161 0.4178 0.2191 22450TIP3 H123924 10.273 9.681 0.965 -1.5009 -1.7642 1.1826 22450TIP3 H223925 10.216 9.585 0.862 -0.0890 0.8660 -2.2672 22451TIP3 OH223926 4.932 4.792 11.972 0.2227 -0.3193 -0.5132 22451TIP3 H123927 4.863 4.845 11.931 -1.3217 -0.8817 1.2377 22451TIP3 H223928 5.012 4.817 11.925 -1.0481 0.7920 -2.2265 22452TIP3 OH223929 1.388 6.529 11.331 0.6107 0.1201 -0.4417 22452TIP3 H123930 1.334 6.606 11.313 0.5551 0.0253 -0.6842 22452TIP3 H223931 1.443 6.519 11.253 1.8117 0.9080 0.2799 22453TIP3 OH223932 4.592 0.897 0.671 0.2472 -0.2252 0.3836 22453TIP3 H123933 4.666 0.918 0.614 0.8693 -1.0243 0.8828 22453TIP3 H223934 4.554 0.818 0.633 0.5901 -0.6928 0.9936 22454TIP3 OH223935 0.135 2.526 2.415 0.2051 -0.2071 -0.0589 22454TIP3 H123936 0.172 2.448 2.456 0.0397 -0.0044 0.4834 22454TIP3 H223937 0.168 2.599 2.467 1.2674 0.1955 -1.2185 22455TIP3 OH223938 1.688 1.108 3.722 0.6837 0.1862 -0.1179 22455TIP3 H123939 1.648 1.186 3.760 1.6136 0.8224 -0.4091 22455TIP3 H223940 1.764 1.141 3.672 0.6830 -0.8260 -0.8305 22456TIP3 OH223941 2.678 11.759 4.168 0.0389 0.0643 -0.2677 22456TIP3 H123942 2.595 11.785 4.129 -0.7113 -0.8588 0.6479 22456TIP3 H223943 2.689 11.817 4.243 -0.8200 -1.1097 0.8082 22457TIP3 OH223944 9.137 10.523 2.886 0.4171 -0.0773 0.5237 22457TIP3 H123945 9.165 10.546 2.974 -1.5330 1.0716 0.9164 22457TIP3 H223946 9.047 10.555 2.880 0.3296 -0.5185 -1.7383 22458TIP3 OH223947 3.549 8.295 2.188 -0.2540 -0.1241 0.0363 22458TIP3 H123948 3.457 8.309 2.168 -0.3363 -0.2441 0.3293 22458TIP3 H223949 3.551 8.212 2.236 0.2307 -1.1733 -1.7245 22459TIP3 OH223950 4.846 3.889 11.737 -0.1382 -0.3112 -0.1162 22459TIP3 H123951 4.803 3.975 11.731 1.5295 0.6027 0.4595 22459TIP3 H223952 4.922 3.896 11.679 0.7213 -0.9510 0.9045 22460TIP3 OH223953 0.389 6.817 9.660 0.1189 0.3566 -0.9648 22460TIP3 H123954 0.335 6.881 9.705 -1.0795 0.2208 -2.1377 22460TIP3 H223955 0.337 6.790 9.584 2.0918 0.7181 -2.5463 22461TIP3 OH223956 10.971 10.945 10.253 -0.4100 0.6122 0.3177 22461TIP3 H123957 10.924 10.928 10.171 0.3235 -1.2706 0.2514 22461TIP3 H223958 11.050 10.992 10.225 -0.4807 0.5594 0.0207 22462TIP3 OH223959 0.376 0.387 2.403 0.0355 0.1450 0.2744 22462TIP3 H123960 0.400 0.301 2.370 -1.2608 0.2217 -0.9703 22462TIP3 H223961 0.459 0.431 2.419 0.7285 -0.5002 -1.3546 22463TIP3 OH223962 5.674 4.694 4.853 0.2358 0.0052 -0.5118 22463TIP3 H123963 5.582 4.676 4.873 0.2204 -0.4059 -0.9400 22463TIP3 H223964 5.673 4.727 4.763 0.4494 0.5720 -0.3136 22464TIP3 OH223965 2.541 5.644 11.928 0.8857 -0.5184 -0.0287 22464TIP3 H123966 2.579 5.600 12.005 -0.4872 0.1527 1.0783 22464TIP3 H223967 2.547 5.737 11.949 0.2820 -0.3417 -0.6407 22465TIP3 OH223968 1.938 2.608 0.689 0.6530 -0.1892 0.7334 22465TIP3 H123969 1.928 2.581 0.781 0.4052 -1.7706 0.2846 22465TIP3 H223970 1.935 2.525 0.640 -1.3407 0.7493 -0.8815 22466TIP3 OH223971 7.279 2.493 10.053 0.0830 0.1874 -0.4868 22466TIP3 H123972 7.272 2.588 10.065 -0.0141 0.5454 -2.9506 22466TIP3 H223973 7.373 2.476 10.050 0.1055 0.1335 0.2638 22467TIP3 OH223974 5.662 4.175 9.957 0.0695 0.3072 0.4850 22467TIP3 H123975 5.619 4.096 9.926 0.5422 0.5754 -0.9030 22467TIP3 H223976 5.629 4.186 10.046 -0.9586 -0.7504 0.2660 22468TIP3 OH223977 4.302 9.944 1.148 0.9245 0.1529 0.0774 22468TIP3 H123978 4.373 9.885 1.123 0.8852 0.0229 0.2728 22468TIP3 H223979 4.338 9.996 1.220 0.8343 0.1165 0.1488 22469TIP3 OH223980 10.365 4.632 10.416 0.2492 0.7770 -0.5347 22469TIP3 H123981 10.377 4.721 10.450 -0.0440 0.8188 -0.5387 22469TIP3 H223982 10.317 4.587 10.485 -3.0667 1.6791 -2.0290 22470TIP3 OH223983 9.719 3.592 10.665 -0.4209 0.1593 0.0069 22470TIP3 H123984 9.803 3.591 10.619 -0.0875 0.0942 0.6072 22470TIP3 H223985 9.730 3.657 10.735 -0.7084 -0.1782 0.3728 22471TIP3 OH223986 2.258 1.784 11.357 -0.2265 -0.2894 0.1490 22471TIP3 H123987 2.198 1.719 11.320 -0.7954 -0.5137 1.4219 22471TIP3 H223988 2.336 1.777 11.303 -0.9069 -0.8344 -0.7981 22472TIP3 OH223989 8.738 8.636 1.885 -0.4015 0.2894 -0.1118 22472TIP3 H123990 8.708 8.637 1.794 -1.5017 -1.0465 0.1979 22472TIP3 H223991 8.662 8.604 1.935 0.9770 -1.5814 0.9215 22473TIP3 OH223992 5.510 8.734 12.451 0.2609 -0.3044 -0.3839 22473TIP3 H123993 5.582 8.771 12.502 1.0139 0.1421 -1.7181 22473TIP3 H223994 5.523 8.768 12.362 -1.6688 -0.1265 -0.6414 22474TIP3 OH223995 3.348 4.909 10.140 -0.2804 0.3257 0.3184 22474TIP3 H123996 3.400 4.834 10.170 1.8046 1.6463 0.2707 22474TIP3 H223997 3.297 4.875 10.067 -0.3558 -1.3215 1.0814 22475TIP3 OH223998 5.233 1.330 12.041 -0.2215 0.2605 0.3284 22475TIP3 H123999 5.163 1.387 12.011 0.0131 0.1740 -0.4062 22475TIP3 H224000 5.279 1.382 12.108 -1.2008 0.1692 1.0851 22476TIP3 OH224001 2.642 1.946 1.712 0.2298 -0.6016 0.0146 22476TIP3 H124002 2.658 1.866 1.661 -1.3668 -0.5765 -0.6042 22476TIP3 H224003 2.582 1.918 1.781 1.1191 -0.2944 0.9278 22477TIP3 OH224004 4.472 3.060 3.511 0.1877 0.4145 -0.3844 22477TIP3 H124005 4.541 3.112 3.470 -1.1705 1.3413 -1.5938 22477TIP3 H224006 4.444 3.112 3.587 1.5316 -0.4970 0.7959 22478TIP3 OH224007 2.532 11.722 8.655 0.1646 -0.0160 0.0144 22478TIP3 H124008 2.490 11.666 8.590 -1.1413 -1.2403 1.8264 22478TIP3 H224009 2.463 11.782 8.684 1.1452 1.5766 -0.7817 22479TIP3 OH224010 5.416 9.062 0.595 0.3627 -0.9521 0.3028 22479TIP3 H124011 5.428 9.010 0.675 0.3716 -0.4898 0.6050 22479TIP3 H224012 5.496 9.049 0.545 1.3524 0.5946 1.4243 22480TIP3 OH224013 11.716 9.566 0.771 0.1546 -0.5717 -0.1394 22480TIP3 H124014 11.769 9.645 0.780 -0.2391 -0.3935 0.7398 22480TIP3 H224015 11.679 9.552 0.858 -2.8161 0.4362 -1.1135 22481TIP3 OH224016 6.699 0.682 1.797 0.4523 0.2353 0.7557 22481TIP3 H124017 6.623 0.654 1.847 0.5249 -1.3774 0.0374 22481TIP3 H224018 6.666 0.751 1.739 -0.1224 0.5503 1.4496 22482TIP3 OH224019 2.881 6.388 9.864 -0.0795 0.1737 -0.0769 22482TIP3 H124020 2.917 6.365 9.778 1.1213 -0.5913 0.6003 22482TIP3 H224021 2.903 6.481 9.875 1.4396 -0.1889 0.1714 22483TIP3 OH224022 9.653 2.421 3.156 -0.5722 0.4824 0.5066 22483TIP3 H124023 9.586 2.402 3.221 0.8564 -0.1643 1.8691 22483TIP3 H224024 9.610 2.407 3.072 -2.1474 0.1613 1.3355 22484TIP3 OH224025 2.437 8.411 0.693 -0.4427 0.0138 -0.2471 22484TIP3 H124026 2.519 8.363 0.699 -0.2667 0.2159 -0.9378 22484TIP3 H224027 2.399 8.406 0.781 0.1652 -0.3311 -0.0034 22485TIP3 OH224028 10.558 11.188 12.716 0.1387 -0.2493 0.5844 22485TIP3 H124029 10.487 11.155 12.662 1.4051 0.4272 -1.6460 22485TIP3 H224030 10.587 11.113 12.768 -1.2406 -0.8825 0.4521 22486TIP3 OH224031 9.410 10.119 8.873 -0.5013 -0.4388 0.2051 22486TIP3 H124032 9.446 10.056 8.811 1.5604 0.0445 0.8474 22486TIP3 H224033 9.366 10.184 8.819 0.4054 -0.5498 -0.6985 22487TIP3 OH224034 2.745 4.541 1.931 -0.2349 0.0999 0.1132 22487TIP3 H124035 2.723 4.634 1.925 -3.3913 -0.5236 -0.0568 22487TIP3 H224036 2.698 4.511 2.009 -0.7491 -1.6667 -0.8250 22488TIP3 OH224037 2.329 4.791 4.492 0.7147 0.0437 0.1218 22488TIP3 H124038 2.310 4.854 4.562 0.8264 -0.8613 0.9776 22488TIP3 H224039 2.327 4.844 4.412 -1.6148 0.6916 0.5417 22489TIP3 OH224040 10.455 4.749 1.669 -0.7928 -0.2179 0.2246 22489TIP3 H124041 10.373 4.705 1.647 -0.5838 -0.1556 -0.7440 22489TIP3 H224042 10.477 4.799 1.590 -0.2237 0.3816 0.7496 22490TIP3 OH224043 6.283 7.575 3.561 0.2063 0.3097 -0.0094 22490TIP3 H124044 6.279 7.637 3.488 1.2025 2.2986 1.5265 22490TIP3 H224045 6.225 7.613 3.628 1.3935 0.0149 1.2396 22491TIP3 OH224046 6.234 0.377 12.591 0.1663 0.6598 -0.9859 22491TIP3 H124047 6.228 0.472 12.586 2.3007 0.8423 -0.7236 22491TIP3 H224048 6.179 0.346 12.518 -1.0557 2.0434 -0.6846 22492TIP3 OH224049 6.624 4.943 8.458 0.2593 0.5690 -0.2628 22492TIP3 H124050 6.710 4.980 8.443 -0.2691 2.0297 0.1999 22492TIP3 H224051 6.629 4.904 8.546 0.5036 0.4579 -0.3265 22493TIP3 OH224052 8.180 0.832 2.149 -0.3259 0.1519 0.1552 22493TIP3 H124053 8.125 0.817 2.072 -1.4458 2.2098 0.4791 22493TIP3 H224054 8.259 0.874 2.115 0.9196 -2.3419 -0.2492 22494TIP3 OH224055 3.830 10.285 9.315 -0.4209 0.2122 0.1068 22494TIP3 H124056 3.866 10.221 9.376 -0.2767 0.2691 0.0832 22494TIP3 H224057 3.887 10.279 9.238 -1.8165 -1.3417 -0.8775 22495TIP3 OH224058 11.496 9.776 11.142 -0.2276 -0.4712 -0.8889 22495TIP3 H124059 11.463 9.860 11.173 0.2441 -1.1335 1.6287 22495TIP3 H224060 11.511 9.789 11.048 1.7881 2.9027 -0.2676 22496TIP3 OH224061 1.847 5.771 9.937 -0.0556 -0.1929 -0.3592 22496TIP3 H124062 1.883 5.770 10.026 1.2873 -1.5471 -0.8885 22496TIP3 H224063 1.802 5.856 9.930 1.6525 0.8639 0.8727 22497TIP3 OH224064 0.418 0.212 9.825 -0.1555 0.1073 -0.3851 22497TIP3 H124065 0.498 0.180 9.865 -0.5499 1.1895 1.3731 22497TIP3 H224066 0.417 0.172 9.738 1.5300 -1.0847 0.0955 22498TIP3 OH224067 4.898 10.382 10.039 -0.5246 -0.1911 0.3491 22498TIP3 H124068 4.886 10.303 9.987 -0.0303 0.4818 -0.8464 22498TIP3 H224069 4.991 10.383 10.061 -0.5226 0.0557 0.3376 22499TIP3 OH224070 7.139 1.276 13.139 0.7097 -0.1414 0.1693 22499TIP3 H124071 7.224 1.316 13.160 1.2635 -0.7754 -0.7889 22499TIP3 H224072 7.128 1.291 13.046 0.1287 -0.7548 0.1349 22500TIP3 OH224073 6.919 1.119 1.565 -0.4538 0.1692 -0.4903 22500TIP3 H124074 6.954 1.125 1.476 -1.2186 0.5318 -0.7759 22500TIP3 H224075 6.828 1.149 1.557 -0.6638 -0.2224 0.3304 22501TIP3 OH224076 8.761 6.388 10.888 0.3315 1.0224 0.4611 22501TIP3 H124077 8.781 6.480 10.901 -1.1447 1.3958 0.2203 22501TIP3 H224078 8.684 6.387 10.832 -0.9481 -0.3002 2.1284 22502TIP3 OH224079 0.788 0.198 0.114 -0.4236 0.3528 0.2869 22502TIP3 H124080 0.859 0.248 0.154 0.5057 0.6208 -1.5881 22502TIP3 H224081 0.716 0.203 0.178 0.1945 2.6927 0.9085 22503TIP3 OH224082 3.968 1.436 1.798 0.3014 -0.1200 0.0217 22503TIP3 H124083 3.934 1.372 1.861 0.7910 -0.6952 -0.2922 22503TIP3 H224084 3.965 1.391 1.714 2.9675 -0.6394 0.1471 22504TIP3 OH224085 8.080 3.061 10.755 0.5607 -0.1662 0.0414 22504TIP3 H124086 8.063 3.107 10.837 2.9833 1.9751 -0.5509 22504TIP3 H224087 7.993 3.042 10.720 -0.5395 1.9403 1.4488 22505TIP3 OH224088 5.772 10.136 11.321 -0.2507 -0.2860 -0.1318 22505TIP3 H124089 5.683 10.107 11.304 -0.4648 0.5705 -0.5028 22505TIP3 H224090 5.797 10.090 11.401 -0.0935 -2.5230 -1.3768 22506TIP3 OH224091 9.493 11.530 8.557 -0.3625 -0.7040 0.2309 22506TIP3 H124092 9.404 11.559 8.579 0.3307 1.4849 0.3696 22506TIP3 H224093 9.528 11.493 8.638 -0.5351 0.1161 0.6929 22507TIP3 OH224094 0.456 11.611 2.285 -0.0534 0.2167 -0.2579 22507TIP3 H124095 0.523 11.648 2.343 0.7751 0.8414 -1.5778 22507TIP3 H224096 0.472 11.653 2.200 -0.1563 -1.9562 -1.4034 22508TIP3 OH224097 3.705 7.403 8.383 -0.5486 -0.0254 -0.0208 22508TIP3 H124098 3.702 7.477 8.443 -0.1914 -0.0933 0.0856 22508TIP3 H224099 3.618 7.399 8.344 -0.5328 0.5159 -0.1103 22509TIP3 OH224100 9.243 7.470 0.584 -0.2358 0.1386 -0.5616 22509TIP3 H124101 9.173 7.536 0.589 -0.4872 -0.1428 -0.2967 22509TIP3 H224102 9.313 7.513 0.535 -0.7542 0.2787 -1.1884 22510TIP3 OH224103 5.399 6.115 1.990 0.2059 0.2926 -0.2443 22510TIP3 H124104 5.443 6.030 1.990 -1.3298 -0.5517 -1.4119 22510TIP3 H224105 5.334 6.109 2.060 0.4683 0.7387 0.0472 22511TIP3 OH224106 0.579 10.069 10.540 0.7123 -0.5796 -0.5015 22511TIP3 H124107 0.598 10.140 10.479 0.5428 -1.0746 -1.1442 22511TIP3 H224108 0.609 10.101 10.625 -1.4654 1.2025 -0.3175 22512TIP3 OH224109 4.103 0.434 9.910 0.0830 -0.4431 -0.4652 22512TIP3 H124110 4.136 0.360 9.858 -0.6167 -0.6253 -0.6620 22512TIP3 H224111 4.178 0.460 9.965 0.2717 -1.4508 -0.2213 22513TIP3 OH224112 0.729 6.039 9.002 -0.0222 -0.7872 0.0792 22513TIP3 H124113 0.735 6.020 9.095 -1.0731 1.4201 0.6559 22513TIP3 H224114 0.662 5.978 8.969 0.2846 -1.5059 0.7696 22514TIP3 OH224115 5.193 7.684 3.574 -0.2014 -0.4216 -0.6086 22514TIP3 H124116 5.221 7.775 3.568 3.9498 -1.3155 1.1100 22514TIP3 H224117 5.150 7.677 3.659 0.2708 -0.2019 -0.3475 22515TIP3 OH224118 2.336 2.275 1.675 -0.1849 -0.1749 0.2213 22515TIP3 H124119 2.253 2.229 1.658 0.1423 -1.0492 0.9415 22515TIP3 H224120 2.313 2.368 1.669 -0.7975 -0.4087 -1.5494 22516TIP3 OH224121 0.911 1.255 1.834 0.1237 -0.0728 0.4868 22516TIP3 H124122 0.935 1.322 1.898 -0.3295 2.2833 -1.6619 22516TIP3 H224123 0.817 1.244 1.845 -0.2552 1.5142 -0.7034 22517TIP3 OH224124 0.313 7.034 12.982 0.3483 0.9739 0.1430 22517TIP3 H124125 0.307 6.980 13.060 -0.0996 0.6306 -0.1196 22517TIP3 H224126 0.309 6.972 12.909 0.1419 1.3309 -0.1599 22518TIP3 OH224127 7.572 6.894 1.804 -0.3498 -0.1002 0.5848 22518TIP3 H124128 7.666 6.884 1.789 -0.5843 0.0934 -1.2832 22518TIP3 H224129 7.533 6.890 1.717 -2.0836 -0.1121 1.3098 22519TIP3 OH224130 1.313 4.075 11.024 -0.4422 -0.4046 0.2895 22519TIP3 H124131 1.330 3.997 10.972 1.0674 0.1073 -0.0234 22519TIP3 H224132 1.221 4.097 11.005 -0.8803 -2.0696 0.3855 22520TIP3 OH224133 11.768 10.492 12.813 0.2355 0.5333 0.0053 22520TIP3 H124134 11.716 10.454 12.743 2.2895 1.0072 -1.9104 22520TIP3 H224135 11.710 10.554 12.857 -1.2555 -0.1434 -0.9656 22521TIP3 OH224136 6.369 3.335 2.801 -0.2309 -0.3759 0.1920 22521TIP3 H124137 6.361 3.421 2.762 1.8493 0.5839 1.6769 22521TIP3 H224138 6.304 3.334 2.871 -0.7773 -0.3249 -0.3091 22522TIP3 OH224139 1.291 8.573 4.004 0.5445 0.1859 -0.6337 22522TIP3 H124140 1.211 8.606 3.962 1.3406 2.3556 -0.5628 22522TIP3 H224141 1.271 8.577 4.098 -0.5830 -2.9492 -0.6418 22523TIP3 OH224142 5.692 5.217 11.917 0.4974 0.4003 -0.2563 22523TIP3 H124143 5.777 5.247 11.949 0.8326 -0.2219 -0.5429 22523TIP3 H224144 5.663 5.155 11.984 0.1660 0.7648 -0.0565 22524TIP3 OH224145 2.380 11.061 10.546 0.1365 -0.5528 0.4166 22524TIP3 H124146 2.440 11.058 10.471 -0.1910 -0.7309 0.1618 22524TIP3 H224147 2.318 11.131 10.525 1.3755 0.9722 1.5449 22525TIP3 OH224148 0.410 7.308 7.911 -0.0513 0.1746 -0.7815 22525TIP3 H124149 0.362 7.236 7.871 -0.3043 1.0835 -2.1839 22525TIP3 H224150 0.447 7.271 7.991 -1.8930 -0.9351 -0.3811 22526TIP3 OH224151 4.398 7.265 3.117 0.5980 0.5160 -0.0486 22526TIP3 H124152 4.321 7.257 3.060 0.6973 1.0532 -0.2654 22526TIP3 H224153 4.409 7.360 3.127 0.4330 0.4300 1.0570 22527TIP3 OH224154 7.918 11.437 1.784 0.1662 -0.0856 0.2161 22527TIP3 H124155 7.980 11.378 1.827 0.1349 0.0052 0.3884 22527TIP3 H224156 7.893 11.499 1.853 -2.9046 -2.2461 1.2621 22528TIP3 OH224157 5.148 6.140 3.183 -0.4158 0.3691 0.1398 22528TIP3 H124158 5.192 6.057 3.170 -0.8275 0.2408 -0.5138 22528TIP3 H224159 5.216 6.199 3.216 -0.2560 -0.3681 1.1755 22529TIP3 OH224160 5.165 11.205 9.777 0.2498 -0.0371 -0.6795 22529TIP3 H124161 5.104 11.134 9.758 -0.2168 -0.5472 2.1796 22529TIP3 H224162 5.116 11.262 9.837 1.9885 0.4212 0.3809 22530TIP3 OH224163 4.857 0.997 12.343 0.0100 -0.7153 -0.0409 22530TIP3 H124164 4.937 1.006 12.394 -0.3415 -0.8996 0.5692 22530TIP3 H224165 4.804 0.935 12.394 -1.1410 0.5450 0.3758 22531TIP3 OH224166 0.417 4.154 0.754 -0.2690 0.0704 0.0240 22531TIP3 H124167 0.357 4.143 0.680 -1.0722 -1.1354 0.8187 22531TIP3 H224168 0.481 4.083 0.742 0.0468 0.3471 0.0712 22532TIP3 OH224169 9.782 2.852 9.138 0.1119 0.2969 -0.0687 22532TIP3 H124170 9.724 2.851 9.214 1.0022 0.5203 0.6399 22532TIP3 H224171 9.804 2.760 9.122 0.0130 0.2579 0.0242 22533TIP3 OH224172 4.192 11.089 2.375 -0.5365 -0.4188 -0.2438 22533TIP3 H124173 4.284 11.078 2.400 -0.6880 -3.0864 -0.5502 22533TIP3 H224174 4.143 11.041 2.442 -1.8274 1.5339 0.3075 22534TIP3 OH224175 0.530 7.767 12.009 -0.6457 -1.2864 0.7461 22534TIP3 H124176 0.522 7.841 12.069 0.2739 -0.0606 -0.5798 22534TIP3 H224177 0.618 7.776 11.971 -1.7025 -1.1122 -1.8670 22535TIP3 OH224178 10.238 5.167 1.850 0.4224 0.5420 0.3191 22535TIP3 H124179 10.302 5.159 1.920 0.6922 0.4016 0.0540 22535TIP3 H224180 10.238 5.082 1.806 1.0770 0.9807 -0.5643 22536TIP3 OH224181 6.542 0.669 0.124 0.3997 -0.0132 0.1636 22536TIP3 H124182 6.610 0.722 0.081 -0.5261 0.1051 -1.1923 22536TIP3 H224183 6.576 0.655 0.213 2.3331 -0.2153 -0.5598 22537TIP3 OH224184 8.757 8.178 11.282 0.5404 -0.5202 -0.3820 22537TIP3 H124185 8.794 8.096 11.249 -0.0963 -0.8595 -0.2574 22537TIP3 H224186 8.746 8.163 11.376 1.2875 0.0423 -0.1970 22538TIP3 OH224187 5.287 4.473 13.143 -0.0798 -0.5553 1.3131 22538TIP3 H124188 5.370 4.481 13.191 0.6277 -1.2649 0.2571 22538TIP3 H224189 5.235 4.412 13.195 -0.7992 1.4230 3.0743 22539TIP3 OH224190 8.630 0.849 9.543 -0.8131 -0.1890 0.1285 22539TIP3 H124191 8.557 0.899 9.580 -0.5699 -1.0518 1.9150 22539TIP3 H224192 8.656 0.897 9.465 -1.1981 1.9523 1.2430 22540TIP3 OH224193 7.288 11.643 10.574 0.0175 -0.2411 -0.2308 22540TIP3 H124194 7.268 11.659 10.666 0.4215 0.1951 -0.2183 22540TIP3 H224195 7.380 11.615 10.575 0.1485 0.1839 -0.5479 22541TIP3 OH224196 0.695 6.926 3.605 0.0127 -0.3381 -0.4376 22541TIP3 H124197 0.674 6.866 3.533 0.7380 -0.1462 -0.8259 22541TIP3 H224198 0.651 7.008 3.583 -1.0833 -0.7429 0.1562 22542TIP3 OH224199 3.567 8.007 12.598 -0.3005 0.3165 -0.3955 22542TIP3 H124200 3.485 8.008 12.647 -0.4828 0.0811 -0.6909 22542TIP3 H224201 3.618 8.078 12.636 -0.2191 -0.2071 0.5038 22543TIP3 OH224202 8.525 5.006 9.764 -0.4007 0.6142 0.5931 22543TIP3 H124203 8.539 5.036 9.674 0.7983 -0.0222 0.5429 22543TIP3 H224204 8.473 4.926 9.754 1.4109 -0.5881 0.2766 22544TIP3 OH224205 3.777 11.349 9.870 0.3879 0.7949 0.4066 22544TIP3 H124206 3.845 11.330 9.934 -0.2725 -2.0230 0.4102 22544TIP3 H224207 3.697 11.313 9.908 -0.4090 0.8891 -1.0815 22545TIP3 OH224208 8.433 5.432 2.263 0.2293 0.2406 0.3675 22545TIP3 H124209 8.520 5.438 2.302 0.5534 -0.0140 -0.3058 22545TIP3 H224210 8.447 5.453 2.170 -0.8966 3.2449 0.7783 22546TIP3 OH224211 3.584 10.231 11.014 -0.2916 -0.3404 -0.0041 22546TIP3 H124212 3.660 10.249 10.958 -0.7179 0.1461 -0.4413 22546TIP3 H224213 3.589 10.138 11.033 -0.9415 -0.8491 -2.0738 22547TIP3 OH224214 8.822 3.815 3.651 0.2990 -0.2521 0.1118 22547TIP3 H124215 8.860 3.790 3.567 1.0281 -0.8496 0.6164 22547TIP3 H224216 8.855 3.904 3.666 1.0378 -0.5437 0.2642 22548TIP3 OH224217 3.592 1.677 3.901 -0.0012 -0.4324 -0.0572 22548TIP3 H124218 3.600 1.742 3.832 -3.0043 1.1278 0.9005 22548TIP3 H224219 3.667 1.693 3.958 2.5997 -1.7948 -2.7667 22549TIP3 OH224220 6.509 6.985 13.210 -0.0065 0.3149 -0.4356 22549TIP3 H124221 6.418 7.012 13.214 0.1409 0.7465 0.1556 22549TIP3 H224222 6.514 6.929 13.133 -0.4671 1.4198 -1.3020 22550TIP3 OH224223 3.578 7.827 0.324 -0.1485 -0.0884 0.1775 22550TIP3 H124224 3.526 7.747 0.316 1.5252 -1.1729 -0.3230 22550TIP3 H224225 3.584 7.861 0.234 -0.0193 0.0404 0.2345 22551TIP3 OH224226 8.271 1.727 9.620 0.0668 0.1103 0.1854 22551TIP3 H124227 8.298 1.712 9.710 -0.9651 1.7790 0.8255 22551TIP3 H224228 8.247 1.641 9.587 1.4152 -0.6756 1.1500 22552TIP3 OH224229 4.738 6.649 9.582 0.1450 -0.3255 -0.3858 22552TIP3 H124230 4.817 6.672 9.531 0.4947 -1.4210 -0.3538 22552TIP3 H224231 4.726 6.724 9.641 1.8944 -0.6643 0.4755 22553TIP3 OH224232 3.343 7.254 3.562 0.3592 -0.3565 0.0402 22553TIP3 H124233 3.432 7.290 3.567 0.2794 -0.1514 -0.0116 22553TIP3 H224234 3.348 7.189 3.491 0.9693 -1.7896 1.3401 22554TIP3 OH224235 2.654 8.212 12.899 0.1258 0.1582 -0.5178 22554TIP3 H124236 2.570 8.167 12.894 0.3515 -0.2121 -1.1558 22554TIP3 H224237 2.704 8.178 12.825 0.7197 0.6175 -0.3409 22555TIP3 OH224238 3.174 7.013 3.075 -0.1328 0.0498 -0.0081 22555TIP3 H124239 3.169 7.080 3.007 -0.3799 1.0710 0.9848 22555TIP3 H224240 3.215 6.938 3.032 1.0895 1.1777 -0.8927 22556TIP3 OH224241 3.220 6.732 9.798 -0.5895 -0.2479 -0.1062 22556TIP3 H124242 3.229 6.782 9.717 2.0708 -2.1489 -1.1004 22556TIP3 H224243 3.309 6.726 9.832 -1.4568 -0.7497 2.2268 22557TIP3 OH224244 6.322 4.370 0.614 -0.6562 -0.1958 0.6642 22557TIP3 H124245 6.266 4.417 0.552 0.3683 0.6815 0.3626 22557TIP3 H224246 6.343 4.436 0.681 0.8726 -0.1598 0.1890 22558TIP3 OH224247 6.466 0.621 3.330 0.2377 -0.3883 -0.1966 22558TIP3 H124248 6.464 0.713 3.305 -0.0062 -0.0839 0.8858 22558TIP3 H224249 6.477 0.574 3.248 1.2991 0.6492 -0.6839 22559TIP3 OH224250 7.154 0.769 0.010 -0.0735 0.1270 -0.1709 22559TIP3 H124251 7.241 0.731 0.020 0.0131 0.4610 0.3905 22559TIP3 H224252 7.170 0.859 -0.020 -0.1946 0.4248 0.6437 22560TIP3 OH224253 5.286 2.639 1.012 0.2897 -0.1180 0.1222 22560TIP3 H124254 5.330 2.703 0.957 -0.0788 -0.2042 -0.2785 22560TIP3 H224255 5.277 2.682 1.097 1.9363 -0.4350 0.4760 22561TIP3 OH224256 9.619 11.204 12.799 -0.2220 0.0378 -0.2212 22561TIP3 H124257 9.645 11.112 12.808 -0.3616 0.1606 1.7555 22561TIP3 H224258 9.655 11.230 12.714 -0.9792 -2.0857 -1.2959 22562TIP3 OH224259 9.848 5.166 12.931 0.1070 -0.2055 0.1241 22562TIP3 H124260 9.839 5.257 12.957 -0.4625 -0.4876 0.9691 22562TIP3 H224261 9.848 5.168 12.835 -0.9362 0.5874 0.1252 22563TIP3 OH224262 7.301 11.075 12.251 0.3794 0.0481 -0.6343 22563TIP3 H124263 7.333 11.028 12.174 0.0249 -0.2231 -0.6163 22563TIP3 H224264 7.380 11.113 12.290 1.1171 -2.8522 0.9494 22564TIP3 OH224265 5.160 0.540 11.747 -0.6268 -0.1247 0.3650 22564TIP3 H124266 5.082 0.574 11.791 -1.8143 -1.0998 -0.8958 22564TIP3 H224267 5.161 0.447 11.767 1.1752 0.1266 1.7092 22565TIP3 OH224268 4.314 6.299 3.293 -0.0761 -0.0761 -0.0792 22565TIP3 H124269 4.293 6.305 3.200 0.5818 -0.5576 -0.2640 22565TIP3 H224270 4.292 6.209 3.318 -2.2768 0.6221 0.7634 22566TIP3 OH224271 0.931 6.960 1.712 -0.2236 -0.2361 -0.5180 22566TIP3 H124272 0.973 7.040 1.680 -3.4137 0.6839 -2.9361 22566TIP3 H224273 0.950 6.894 1.645 0.8473 -1.0453 0.5402 22567TIP3 OH224274 8.746 9.502 3.892 0.1266 0.3780 -0.3383 22567TIP3 H124275 8.680 9.545 3.837 0.7766 1.3738 -0.3621 22567TIP3 H224276 8.815 9.567 3.902 -0.8236 1.0020 3.3386 22568TIP3 OH224277 4.694 2.371 8.998 -0.0517 -0.2404 0.1111 22568TIP3 H124278 4.662 2.385 8.909 0.1114 2.9300 0.4201 22568TIP3 H224279 4.790 2.378 8.990 0.2147 -2.9337 0.1705 22569TIP3 OH224280 2.395 11.094 1.387 0.5618 -0.3385 0.2003 22569TIP3 H124281 2.385 11.009 1.345 -0.2171 0.6399 -1.7301 22569TIP3 H224282 2.484 11.093 1.422 0.7067 -1.7833 -0.1412 22570TIP3 OH224283 6.821 3.436 4.518 -0.0172 0.6746 -0.1804 22570TIP3 H124284 6.815 3.462 4.610 0.6677 -0.0478 0.0783 22570TIP3 H224285 6.901 3.383 4.513 -0.1057 0.6125 -1.1694 22571TIP3 OH224286 8.182 4.082 12.423 -0.2378 -0.2945 -0.2530 22571TIP3 H124287 8.255 4.120 12.373 -0.4882 0.2841 -0.1872 22571TIP3 H224288 8.133 4.031 12.359 -0.5811 0.4757 -0.6238 22572TIP3 OH224289 11.487 7.201 8.676 -0.5377 -0.1933 -0.2333 22572TIP3 H124290 11.493 7.258 8.600 -0.0504 -0.5889 -0.4974 22572TIP3 H224291 11.543 7.126 8.655 -1.6696 -1.0897 -0.1724 22573TIP3 OH224292 3.194 4.965 3.779 0.0408 -0.0521 -0.2003 22573TIP3 H124293 3.283 4.978 3.745 1.1592 -0.7518 2.2514 22573TIP3 H224294 3.143 5.036 3.740 2.4079 2.3579 0.8204 22574TIP3 OH224295 3.083 4.110 2.684 -0.1494 0.5310 0.2539 22574TIP3 H124296 3.170 4.075 2.701 0.4403 2.5447 1.7451 22574TIP3 H224297 3.098 4.185 2.627 -0.9963 0.5414 0.0258 22575TIP3 OH224298 9.935 8.865 10.665 -0.0090 0.0251 -0.4889 22575TIP3 H124299 9.993 8.810 10.718 -1.3628 -1.1430 -0.1602 22575TIP3 H224300 9.847 8.841 10.693 -0.6609 2.0524 -0.6975 22576TIP3 OH224301 10.013 7.096 10.874 -0.5703 -0.0814 -0.4091 22576TIP3 H124302 9.980 7.114 10.786 -0.5758 0.5999 -0.2729 22576TIP3 H224303 10.101 7.134 10.874 -1.0519 1.0983 0.2859 22577TIP3 OH224304 2.650 5.785 4.045 0.1456 -0.4043 0.4439 22577TIP3 H124305 2.740 5.756 4.029 0.5076 0.0307 1.5923 22577TIP3 H224306 2.637 5.857 3.985 -0.3208 -2.0359 -1.5223 22578TIP3 OH224307 1.259 10.184 0.417 0.1086 -0.0870 -0.7285 22578TIP3 H124308 1.267 10.093 0.443 0.4128 0.0710 -0.2633 22578TIP3 H224309 1.198 10.183 0.344 1.5274 -0.8910 -1.9572 22579TIP3 OH224310 6.098 8.942 3.082 0.1706 0.0047 0.7677 22579TIP3 H124311 6.146 8.965 3.002 -0.2648 -1.4278 0.0570 22579TIP3 H224312 6.160 8.956 3.153 0.7345 0.8047 0.1309 22580TIP3 OH224313 5.863 7.219 12.287 0.1078 -0.0920 -0.2515 22580TIP3 H124314 5.951 7.215 12.325 0.2948 0.5381 -0.6082 22580TIP3 H224315 5.845 7.312 12.276 -0.3320 -0.2335 -0.8186 22581TIP3 OH224316 9.187 3.188 3.019 -0.6547 0.6422 -0.1281 22581TIP3 H124317 9.216 3.219 3.104 0.8945 1.6769 -0.9758 22581TIP3 H224318 9.159 3.098 3.034 -0.3200 0.7721 1.4389 22582TIP3 OH224319 7.518 10.053 4.885 -0.2309 -0.2773 0.8166 22582TIP3 H124320 7.565 10.037 4.967 2.0111 0.9751 -0.1473 22582TIP3 H224321 7.544 9.980 4.829 0.8295 0.5383 0.2068 22583TIP3 OH224322 1.141 3.840 12.576 0.1658 -0.9020 0.6670 22583TIP3 H124323 1.112 3.797 12.495 1.4817 0.2239 -0.4246 22583TIP3 H224324 1.130 3.772 12.643 -1.9339 -1.5394 -0.2142 22584TIP3 OH224325 0.324 8.247 1.936 -0.6411 -1.0019 -0.4627 22584TIP3 H124326 0.385 8.274 1.867 -0.0322 -0.4777 0.2751 22584TIP3 H224327 0.276 8.326 1.959 -0.2826 -0.9995 0.2781 22585TIP3 OH224328 7.885 6.306 0.294 -0.1005 0.0434 -0.8457 22585TIP3 H124329 7.877 6.253 0.215 -2.6085 -1.0193 0.0218 22585TIP3 H224330 7.874 6.396 0.264 -0.4080 -0.2976 -1.7826 22586TIP3 OH224331 11.608 7.968 1.605 0.0072 -0.0099 0.2711 22586TIP3 H124332 11.555 8.045 1.626 1.3453 0.9186 0.3321 22586TIP3 H224333 11.648 7.989 1.521 1.0997 -0.2429 0.7211 22587TIP3 OH224334 0.380 6.011 9.481 0.2542 0.3937 0.0314 22587TIP3 H124335 0.395 5.948 9.411 -2.9564 0.6648 -1.0775 22587TIP3 H224336 0.380 6.096 9.437 0.2651 0.7579 0.7177 22588TIP3 OH224337 7.845 9.914 5.012 0.1560 0.1209 -0.3551 22588TIP3 H124338 7.936 9.895 4.990 -0.0390 -1.1899 -0.0837 22588TIP3 H224339 7.796 9.836 4.986 -1.1350 1.3444 -1.8439 22589TIP3 OH224340 6.663 7.197 4.388 -0.0322 0.1171 0.2522 22589TIP3 H124341 6.604 7.177 4.315 -1.0054 -1.1954 1.3340 22589TIP3 H224342 6.624 7.275 4.430 -1.4491 -1.0974 1.3311 22590TIP3 OH224343 10.822 7.225 4.269 -0.2715 -0.2259 0.1065 22590TIP3 H124344 10.866 7.214 4.184 0.6678 1.2866 0.3681 22590TIP3 H224345 10.887 7.195 4.333 -0.1928 0.5495 0.3981 22591TIP3 OH224346 3.566 2.613 0.636 0.5024 0.0317 -0.2436 22591TIP3 H124347 3.603 2.589 0.720 -0.1873 -0.3868 -0.0495 22591TIP3 H224348 3.523 2.533 0.605 0.3697 0.3080 -0.7858 22592TIP3 OH224349 4.009 9.190 11.325 -0.3943 0.6104 -0.2331 22592TIP3 H124350 3.953 9.180 11.248 2.6651 -1.0086 -2.4226 22592TIP3 H224351 4.035 9.101 11.348 3.3515 1.3328 -1.0713 22593TIP3 OH224352 11.509 7.683 2.129 -0.1980 -0.5096 -0.2624 22593TIP3 H124353 11.413 7.682 2.128 -0.2255 0.4015 0.4767 22593TIP3 H224354 11.533 7.620 2.197 -0.3184 0.3162 0.5619 22594TIP3 OH224355 0.512 1.894 3.150 0.0106 -0.0203 -0.1379 22594TIP3 H124356 0.436 1.918 3.202 0.1958 -0.5943 0.4191 22594TIP3 H224357 0.510 1.798 3.147 1.0718 -0.0736 0.4508 22595TIP3 OH224358 2.207 9.142 10.078 -0.1220 -0.2115 -0.3088 22595TIP3 H124359 2.224 9.116 9.987 0.9616 -0.9519 0.0904 22595TIP3 H224360 2.254 9.224 10.089 0.0378 -0.3005 -0.3223 22596TIP3 OH224361 5.315 6.641 4.548 -0.3112 -0.2910 -0.4082 22596TIP3 H124362 5.247 6.693 4.506 -0.8058 1.8401 2.6855 22596TIP3 H224363 5.394 6.693 4.541 -0.4239 0.1641 1.2232 22597TIP3 OH224364 1.256 6.693 2.737 -1.3953 -0.3548 -0.0943 22597TIP3 H124365 1.280 6.637 2.811 -1.3277 0.8436 0.8129 22597TIP3 H224366 1.330 6.684 2.676 -0.3610 0.3820 1.0006 22598TIP3 OH224367 6.632 8.285 10.642 0.4637 -0.3406 0.2287 22598TIP3 H124368 6.638 8.218 10.573 1.6758 0.5163 -0.5371 22598TIP3 H224369 6.627 8.235 10.723 -1.4537 -1.3871 -0.4667 22599TIP3 OH224370 5.185 1.934 11.906 -0.0564 -0.2972 0.0582 22599TIP3 H124371 5.214 1.986 11.832 0.4487 2.2718 1.9091 22599TIP3 H224372 5.265 1.898 11.944 -0.3041 -1.5399 -0.5500 22600TIP3 OH224373 6.490 5.050 3.916 -0.4602 -0.2296 0.2987 22600TIP3 H124374 6.434 5.081 3.845 -0.3355 -0.9714 -0.1369 22600TIP3 H224375 6.440 5.068 3.996 -0.2221 1.4324 0.1106 22601TIP3 OH224376 2.252 1.091 10.709 -0.4330 0.0334 -0.2043 22601TIP3 H124377 2.256 1.161 10.644 -0.2636 -0.1075 -0.3470 22601TIP3 H224378 2.259 1.010 10.657 1.0631 -0.0620 0.0959 22602TIP3 OH224379 8.986 9.660 3.938 0.3263 0.5300 0.0123 22602TIP3 H124380 9.037 9.620 3.868 1.6034 1.4140 0.4119 22602TIP3 H224381 8.939 9.732 3.895 0.9962 0.9824 0.0320 22603TIP3 OH224382 5.828 7.201 11.487 -0.0341 -0.3691 0.0866 22603TIP3 H124383 5.757 7.190 11.550 -0.6256 -1.7514 -0.7559 22603TIP3 H224384 5.903 7.158 11.528 -0.2120 -0.5937 0.1792 22604TIP3 OH224385 0.212 6.630 3.634 -0.1051 -0.4090 0.1909 22604TIP3 H124386 0.251 6.616 3.547 0.6155 0.8048 0.2877 22604TIP3 H224387 0.275 6.687 3.679 -2.5037 2.6975 -0.0614 22605TIP3 OH224388 10.354 3.050 8.356 0.1405 0.2924 0.0401 22605TIP3 H124389 10.413 3.046 8.432 0.0365 1.7145 0.2137 22605TIP3 H224390 10.354 3.142 8.330 -1.7999 0.2855 -0.1281 22606TIP3 OH224391 7.183 11.352 2.347 -0.5548 -0.2811 -0.5831 22606TIP3 H124392 7.216 11.373 2.260 0.9526 -0.4483 -0.0779 22606TIP3 H224393 7.256 11.311 2.392 -1.9747 -2.2965 0.0389 22607TIP3 OH224394 1.521 8.084 2.490 -0.2221 0.2113 0.2576 22607TIP3 H124395 1.606 8.115 2.520 -0.3040 0.2220 0.4808 22607TIP3 H224396 1.467 8.163 2.486 -0.1542 0.2404 -0.1183 22608TIP3 OH224397 5.676 11.273 2.533 -0.0562 0.3315 0.3460 22608TIP3 H124398 5.619 11.205 2.498 -0.7724 1.3136 -0.4751 22608TIP3 H224399 5.746 11.282 2.468 0.1889 0.1823 0.5900 22609TIP3 OH224400 2.752 4.299 4.055 0.0755 0.1031 -0.3490 22609TIP3 H124401 2.716 4.295 4.144 -2.2858 0.9470 -1.1814 22609TIP3 H224402 2.811 4.374 4.056 0.2641 -0.0458 0.5556 22610TIP3 OH224403 2.855 2.423 12.656 -0.2687 0.0902 0.1370 22610TIP3 H124404 2.787 2.371 12.700 -1.5523 0.3625 -1.4352 22610TIP3 H224405 2.828 2.513 12.670 0.3860 0.2534 0.4068 22611TIP3 OH224406 6.759 6.757 12.371 0.0822 -0.1430 -0.2397 22611TIP3 H124407 6.740 6.698 12.444 1.7206 0.9251 1.1391 22611TIP3 H224408 6.703 6.833 12.385 -1.1550 -0.8188 -1.3403 22612TIP3 OH224409 7.217 11.101 11.600 0.7865 0.2577 0.5262 22612TIP3 H124410 7.172 11.054 11.530 -0.6930 -0.0152 1.6014 22612TIP3 H224411 7.285 11.151 11.556 0.2358 -0.3058 -1.0306 22613TIP3 OH224412 6.493 3.490 1.885 0.1833 -0.2694 -0.3299 22613TIP3 H124413 6.468 3.507 1.794 -2.1707 -1.0143 0.0980 22613TIP3 H224414 6.579 3.448 1.879 0.7327 1.0021 -2.0783 22614TIP3 OH224415 2.893 10.039 8.262 -0.0658 0.3633 0.6951 22614TIP3 H124416 2.894 9.944 8.264 -0.0749 0.3586 0.5106 22614TIP3 H224417 2.959 10.062 8.195 0.0159 0.4876 0.8183 22615TIP3 OH224418 10.875 9.954 9.239 -0.2478 -0.1345 -0.0065 22615TIP3 H124419 10.877 10.022 9.307 -0.8483 -0.4576 0.3393 22615TIP3 H224420 10.950 9.975 9.183 -1.5514 2.0200 -1.0734 22616TIP3 OH224421 11.054 9.893 0.965 0.8704 -0.7518 0.6466 22616TIP3 H124422 11.059 9.893 1.061 1.0737 -0.0753 0.6423 22616TIP3 H224423 11.048 9.801 0.941 2.2892 -1.0281 1.2520 22617TIP3 OH224424 5.829 11.636 4.315 0.0419 0.2984 0.5180 22617TIP3 H124425 5.865 11.603 4.398 -2.1573 0.3171 1.5627 22617TIP3 H224426 5.846 11.566 4.252 0.7375 -0.2188 1.2520 22618TIP3 OH224427 6.294 7.721 12.808 0.1699 0.2305 -0.0202 22618TIP3 H124428 6.363 7.767 12.761 1.2918 0.1517 1.4654 22618TIP3 H224429 6.246 7.790 12.855 -0.5521 0.2439 -0.7473 22619TIP3 OH224430 2.279 0.287 0.701 0.4199 -0.0802 -0.8058 22619TIP3 H124431 2.314 0.375 0.714 1.5411 -0.3163 -2.0443 22619TIP3 H224432 2.353 0.229 0.718 -0.4802 -0.8696 0.6931 22620TIP3 OH224433 4.153 3.507 1.032 -0.2130 -0.8140 0.0198 22620TIP3 H124434 4.093 3.457 1.086 -1.1465 0.6774 0.4476 22620TIP3 H224435 4.218 3.542 1.093 0.2356 -1.2340 -0.2181 22621TIP3 OH224436 0.281 1.695 2.376 0.7038 0.5535 -0.0536 22621TIP3 H124437 0.301 1.681 2.283 -0.4843 -0.7552 -0.1554 22621TIP3 H224438 0.313 1.615 2.419 1.2339 1.1463 0.6715 22622TIP3 OH224439 4.833 7.055 2.922 0.1586 0.1444 0.3489 22622TIP3 H124440 4.806 6.969 2.956 0.2977 0.0992 0.3432 22622TIP3 H224441 4.752 7.106 2.921 0.1878 0.2037 0.9154 22623TIP3 OH224442 10.931 9.392 11.577 0.4257 -0.1821 -0.2805 22623TIP3 H124443 10.920 9.381 11.483 -1.1200 1.6393 -0.3760 22623TIP3 H224444 10.932 9.487 11.590 -0.0297 -0.3967 1.5870 22624TIP3 OH224445 6.733 3.910 2.344 -0.0078 0.3689 0.3697 22624TIP3 H124446 6.731 3.958 2.427 1.1556 0.2904 0.4609 22624TIP3 H224447 6.754 3.977 2.278 1.0393 0.1144 0.4211 22625TIP3 OH224448 11.724 0.644 8.191 -0.0141 -0.3127 0.2966 22625TIP3 H124449 11.714 0.703 8.116 -3.5904 -0.2867 0.6449 22625TIP3 H224450 11.757 0.700 8.261 -1.1722 0.7800 0.0006 22626TIP3 OH224451 5.553 5.828 10.753 -0.0931 -0.7762 -0.1159 22626TIP3 H124452 5.484 5.771 10.787 1.1924 -2.6299 -0.4611 22626TIP3 H224453 5.619 5.829 10.823 -0.1407 0.4156 -0.0691 22627TIP3 OH224454 8.841 5.786 9.906 0.1821 0.0887 -0.4299 22627TIP3 H124455 8.838 5.747 9.819 1.2439 -0.7821 -0.1102 22627TIP3 H224456 8.805 5.874 9.895 -1.4767 -0.6545 -1.3656 22628TIP3 OH224457 4.337 6.848 1.228 0.2531 0.3163 -0.0770 22628TIP3 H124458 4.412 6.909 1.231 -1.0455 1.9997 -0.2526 22628TIP3 H224459 4.364 6.775 1.283 1.6277 1.3813 0.7489 22629TIP3 OH224460 11.625 9.262 4.359 0.3770 -0.0044 0.6757 22629TIP3 H124461 11.630 9.199 4.431 -1.9488 -1.7465 -0.5545 22629TIP3 H224462 11.538 9.300 4.366 -0.3328 -0.9867 -1.7064 22630TIP3 OH224463 2.445 7.975 11.952 -0.3662 -0.5942 -0.0376 22630TIP3 H124464 2.466 8.030 12.029 -1.2201 -2.0016 1.2543 22630TIP3 H224465 2.467 7.886 11.980 -2.2885 -1.3496 -0.8007 22631TIP3 OH224466 5.088 6.522 2.997 0.1077 0.5079 -0.1571 22631TIP3 H124467 5.079 6.597 3.057 -0.0723 0.3827 -0.0267 22631TIP3 H224468 5.146 6.554 2.928 0.3459 0.6435 0.1021 22632TIP3 OH224469 9.080 9.675 0.201 0.6379 0.2700 -0.2943 22632TIP3 H124470 9.153 9.669 0.263 1.7040 2.4493 -1.2267 22632TIP3 H224471 9.030 9.752 0.230 -0.4546 -0.3382 -0.5241 22633TIP3 OH224472 7.601 0.861 8.621 -0.4481 0.5266 -0.2836 22633TIP3 H124473 7.691 0.855 8.652 -0.9721 -0.8848 1.1076 22633TIP3 H224474 7.556 0.914 8.687 -0.8410 0.4142 -0.4585 22634TIP3 OH224475 8.864 7.076 11.583 0.3906 0.2683 -0.2427 22634TIP3 H124476 8.784 7.053 11.535 0.2820 3.4487 -1.8634 22634TIP3 H224477 8.935 7.054 11.522 0.8039 -1.9983 0.9614 22635TIP3 OH224478 6.382 8.922 9.216 0.1441 -0.1979 0.0351 22635TIP3 H124479 6.405 8.893 9.304 -2.0822 0.0803 0.7727 22635TIP3 H224480 6.287 8.937 9.220 -0.2592 -1.4747 -2.7716 22636TIP3 OH224481 3.548 5.684 8.683 0.0598 0.0652 0.5049 22636TIP3 H124482 3.562 5.594 8.712 0.6137 0.1820 0.6065 22636TIP3 H224483 3.613 5.735 8.731 -1.0792 0.7114 1.4182 22637TIP3 OH224484 5.292 5.868 1.634 0.3707 -0.2809 0.3648 22637TIP3 H124485 5.213 5.817 1.655 -0.7741 0.7985 -1.1391 22637TIP3 H224486 5.365 5.809 1.657 -0.8485 -1.3668 1.6269 22638TIP3 OH224487 3.419 5.507 4.767 0.1241 0.5368 -0.3611 22638TIP3 H124488 3.395 5.591 4.806 -1.2464 -0.2634 0.5852 22638TIP3 H224489 3.510 5.494 4.792 0.3769 1.7679 -0.5913 22639TIP3 OH224490 7.398 3.015 4.001 -0.1946 -0.3126 -0.0394 22639TIP3 H124491 7.421 3.080 3.935 0.6651 -1.0424 -0.4883 22639TIP3 H224492 7.324 3.053 4.048 0.4154 1.0620 -0.1572 22640TIP3 OH224493 7.436 0.472 0.519 0.2124 -0.0588 -0.3794 22640TIP3 H124494 7.502 0.438 0.579 -1.1740 0.0389 1.2852 22640TIP3 H224495 7.430 0.565 0.540 -0.4160 -0.0593 -0.5373 22641TIP3 OH224496 4.097 3.780 2.080 0.1416 -0.1767 -0.0444 22641TIP3 H124497 4.043 3.854 2.053 0.9221 -0.1805 -1.7541 22641TIP3 H224498 4.040 3.727 2.135 -0.4043 1.7355 1.3353 22642TIP3 OH224499 10.974 9.355 11.300 0.0187 -1.1402 0.1759 22642TIP3 H124500 11.064 9.340 11.330 0.9235 0.5404 -1.5173 22642TIP3 H224501 10.981 9.361 11.205 -1.9530 -1.1945 -0.0143 22643TIP3 OH224502 3.191 9.417 12.645 0.1196 0.4488 0.2382 22643TIP3 H124503 3.262 9.360 12.676 -0.6745 -0.2731 0.7766 22643TIP3 H224504 3.155 9.456 12.725 -1.1772 -0.5051 0.1552 22644TIP3 OH224505 0.897 2.687 1.828 0.3669 -0.4016 0.8504 22644TIP3 H124506 0.960 2.676 1.757 -1.1853 0.2358 -0.6802 22644TIP3 H224507 0.886 2.598 1.864 -0.5365 -1.2040 -1.2515 22645TIP3 OH224508 8.521 5.802 9.745 -0.1366 0.0476 0.5823 22645TIP3 H124509 8.519 5.889 9.786 -2.1051 0.2835 0.1234 22645TIP3 H224510 8.464 5.748 9.801 -0.4389 -0.4230 -0.1613 22646TIP3 OH224511 0.211 2.542 10.000 0.0561 -0.1577 -0.0674 22646TIP3 H124512 0.127 2.498 10.016 -0.2903 0.6696 0.5040 22646TIP3 H224513 0.205 2.573 9.910 0.0611 -0.7664 -0.2784 22647TIP3 OH224514 2.734 6.634 10.036 -0.2593 0.0949 -0.5880 22647TIP3 H124515 2.652 6.653 9.988 0.0701 1.6041 -0.6232 22647TIP3 H224516 2.782 6.717 10.034 0.4817 -0.2587 0.9953 22648TIP3 OH224517 1.452 9.784 11.391 -0.4555 -0.1910 0.0404 22648TIP3 H124518 1.401 9.810 11.315 -0.0528 0.5478 0.0094 22648TIP3 H224519 1.458 9.689 11.385 1.6463 -0.0194 -2.2395 22649TIP3 OH224520 3.201 8.728 0.646 -0.1529 0.5596 0.2007 22649TIP3 H124521 3.140 8.734 0.572 1.4723 -2.6219 -1.5622 22649TIP3 H224522 3.267 8.795 0.628 0.1449 -0.0754 -1.1933 22650TIP3 OH224523 10.509 1.008 10.786 -0.2503 0.0815 -0.4546 22650TIP3 H124524 10.480 1.064 10.859 0.2493 1.3292 -1.1890 22650TIP3 H224525 10.579 1.058 10.744 -2.0194 0.4592 -3.1644 22651TIP3 OH224526 3.833 8.433 9.823 0.1629 0.1309 -0.1416 22651TIP3 H124527 3.755 8.472 9.783 0.1500 0.3937 0.1320 22651TIP3 H224528 3.902 8.498 9.807 0.5619 -0.5339 -1.2365 22652TIP3 OH224529 9.281 5.077 9.952 0.1515 -0.0420 -0.4232 22652TIP3 H124530 9.374 5.099 9.960 0.1901 -0.7138 1.6092 22652TIP3 H224531 9.275 4.987 9.985 -1.3362 0.2977 0.3119 22653TIP3 OH224532 9.219 2.229 12.283 -0.5814 0.2164 0.1122 22653TIP3 H124533 9.274 2.190 12.215 -1.6080 -0.1315 -0.5380 22653TIP3 H224534 9.278 2.242 12.357 0.5375 0.5005 -0.8018 22654TIP3 OH224535 8.859 0.606 4.051 -0.3979 0.3472 -0.0915 22654TIP3 H124536 8.828 0.680 4.104 0.2120 -0.0499 0.8424 22654TIP3 H224537 8.827 0.529 4.097 -1.0748 0.0140 -1.0932 22655TIP3 OH224538 6.730 9.345 3.280 0.1345 0.0164 -0.2535 22655TIP3 H124539 6.701 9.369 3.192 1.8755 -0.0977 -0.9009 22655TIP3 H224540 6.814 9.391 3.291 0.4421 -0.7827 0.9451 22656TIP3 OH224541 4.518 10.536 3.059 0.5051 0.8277 -0.0521 22656TIP3 H124542 4.425 10.559 3.055 -1.1920 -4.3883 1.2958 22656TIP3 H224543 4.533 10.485 2.980 1.6092 -0.0218 0.6806 22657TIP3 OH224544 9.278 10.774 3.885 -0.2664 -0.6586 -0.7063 22657TIP3 H124545 9.212 10.826 3.841 -1.1559 -0.6921 0.5444 22657TIP3 H224546 9.310 10.714 3.818 -1.0538 -0.2200 -1.4899 22658TIP3 OH224547 -0.013 11.756 8.917 -0.2760 0.1156 -0.7039 22658TIP3 H124548 0.083 11.758 8.917 -0.1967 -1.6260 -1.7919 22658TIP3 H224549 -0.039 11.844 8.892 1.0261 0.6872 -0.1440 22659TIP3 OH224550 9.428 1.252 10.564 -0.3782 0.2419 -0.3996 22659TIP3 H124551 9.500 1.214 10.615 -1.0051 -0.3517 0.0642 22659TIP3 H224552 9.434 1.209 10.479 -0.9477 -0.7590 0.0513 22660TIP3 OH224553 5.866 1.391 0.564 0.0101 -0.1010 0.2007 22660TIP3 H124554 5.911 1.462 0.518 0.3772 -1.0800 -1.0142 22660TIP3 H224555 5.834 1.335 0.494 -0.4098 -1.0497 1.1366 22661TIP3 OH224556 3.458 7.718 4.656 0.1974 -0.6206 0.0551 22661TIP3 H124557 3.402 7.726 4.579 -0.1577 -0.0715 0.3627 22661TIP3 H224558 3.413 7.656 4.713 -2.0043 2.3647 1.8765 22662TIP3 OH224559 0.035 2.625 3.261 -0.2485 -0.1619 -0.3659 22662TIP3 H124560 0.101 2.662 3.203 -0.4717 -0.0366 -0.5459 22662TIP3 H224561 0.024 2.690 3.330 -0.2150 -0.1625 -0.3601 22663TIP3 OH224562 6.876 7.344 10.074 0.5213 0.5306 -0.0038 22663TIP3 H124563 6.832 7.406 10.015 -0.7311 1.1711 1.5280 22663TIP3 H224564 6.919 7.399 10.139 1.9673 -0.1668 -0.3295 22664TIP3 OH224565 3.714 11.356 0.350 0.4074 -0.9399 -0.0886 22664TIP3 H124566 3.633 11.322 0.390 -0.8932 -0.3530 -2.0696 22664TIP3 H224567 3.737 11.292 0.283 0.3840 -0.0994 -0.9270 22665TIP3 OH224568 2.776 6.828 9.801 0.2200 0.7163 -0.1091 22665TIP3 H124569 2.693 6.785 9.823 -0.0672 0.9901 -0.6353 22665TIP3 H224570 2.819 6.766 9.741 2.3365 -1.4389 3.2852 22666TIP3 OH224571 9.163 9.015 0.049 0.1638 -0.0160 -0.0366 22666TIP3 H124572 9.213 8.956 -0.007 0.3425 0.2012 -0.1060 22666TIP3 H224573 9.228 9.075 0.085 -0.2845 1.7345 -1.9025 22667TIP3 OH224574 11.058 2.112 3.735 -0.3562 -0.0855 0.0133 22667TIP3 H124575 11.126 2.069 3.683 -1.2852 -2.9518 1.0133 22667TIP3 H224576 11.063 2.204 3.709 2.2191 -0.6189 -1.7531 22668TIP3 OH224577 6.175 2.439 4.062 0.1549 0.3124 0.5001 22668TIP3 H124578 6.161 2.344 4.060 -2.3840 0.6006 1.5626 22668TIP3 H224579 6.166 2.466 3.971 1.3806 -0.4926 0.1162 22669TIP3 OH224580 2.862 10.608 8.797 0.6588 -1.0071 0.2687 22669TIP3 H124581 2.911 10.674 8.747 0.4927 -0.6999 0.5044 22669TIP3 H224582 2.927 10.568 8.854 0.7843 -1.1251 0.0397 22670TIP3 OH224583 1.346 1.394 2.961 -0.5135 0.2677 0.2400 22670TIP3 H124584 1.388 1.393 3.047 0.5203 -0.7103 -0.2501 22670TIP3 H224585 1.279 1.326 2.966 0.3509 -0.6344 -0.0851 22671TIP3 OH224586 8.966 10.310 11.865 -0.0969 0.1019 0.2926 22671TIP3 H124587 8.988 10.378 11.928 -0.7891 0.0845 0.5621 22671TIP3 H224588 9.020 10.329 11.788 1.2945 -0.2909 1.1321 22672TIP3 OH224589 5.283 8.234 0.630 0.6664 0.2825 -0.4914 22672TIP3 H124590 5.317 8.228 0.541 -0.7665 -0.6654 -1.0075 22672TIP3 H224591 5.310 8.153 0.672 -1.4333 -0.8285 -1.1313 22673TIP3 OH224592 6.692 6.832 11.604 -0.4456 -0.0860 0.2838 22673TIP3 H124593 6.637 6.789 11.669 -0.6670 -0.6610 -0.2775 22673TIP3 H224594 6.730 6.760 11.554 1.8923 0.1989 1.4966 22674TIP3 OH224595 1.272 11.411 9.814 -0.1862 -0.1439 0.1633 22674TIP3 H124596 1.324 11.469 9.758 0.7861 -1.6188 -0.5300 22674TIP3 H224597 1.330 11.338 9.834 -2.2817 -2.5223 -1.7020 22675TIP3 OH224598 6.102 8.018 1.960 -0.3263 0.0190 0.2958 22675TIP3 H124599 6.173 8.041 2.020 0.1532 0.4902 -0.4278 22675TIP3 H224600 6.144 7.965 1.892 -0.9698 -0.9929 0.6699 22676TIP3 OH224601 7.664 6.588 1.955 0.3846 0.7010 0.0136 22676TIP3 H124602 7.615 6.559 2.032 1.2822 -1.0660 -0.0228 22676TIP3 H224603 7.679 6.681 1.969 -0.8808 0.7505 1.1740 22677TIP3 OH224604 10.715 6.301 10.712 0.5717 0.2833 0.4394 22677TIP3 H124605 10.666 6.220 10.696 0.6502 0.0093 1.4740 22677TIP3 H224606 10.655 6.355 10.764 1.2530 0.0421 1.5176 22678TIP3 OH224607 10.125 1.297 11.524 0.0957 0.0571 0.0673 22678TIP3 H124608 10.218 1.276 11.517 0.2937 -0.2770 2.7675 22678TIP3 H224609 10.083 1.214 11.547 -1.0255 0.0595 -1.7447 22679TIP3 OH224610 1.696 3.199 2.748 -0.3005 0.4279 0.3252 22679TIP3 H124611 1.715 3.202 2.842 -1.2239 -0.1047 0.5362 22679TIP3 H224612 1.726 3.112 2.720 -1.1951 0.0876 0.3956 22680TIP3 OH224613 1.016 11.566 3.238 0.4122 -0.2855 0.0807 22680TIP3 H124614 1.093 11.530 3.281 2.6145 3.0446 -0.6780 22680TIP3 H224615 1.045 11.586 3.149 -1.7164 -0.0460 -0.6224 22681TIP3 OH224616 7.335 6.334 3.268 0.7001 -0.1389 0.1759 22681TIP3 H124617 7.391 6.407 3.295 1.6519 -0.5756 -0.5558 22681TIP3 H224618 7.326 6.345 3.173 0.6011 -0.8085 0.1043 22682TIP3 OH224619 6.042 6.905 2.848 0.0712 0.7544 0.1713 22682TIP3 H124620 5.959 6.858 2.846 -0.7122 2.0968 -1.6373 22682TIP3 H224621 6.050 6.938 2.937 -2.2979 2.1964 -0.0845 22683TIP3 OH224622 1.370 11.610 12.938 -0.0430 0.0462 0.6514 22683TIP3 H124623 1.433 11.584 12.871 -0.1919 1.1465 0.0625 22683TIP3 H224624 1.335 11.694 12.908 -1.3932 -0.2690 1.2464 22684TIP3 OH224625 5.309 7.457 2.812 -0.0615 0.4524 -0.0226 22684TIP3 H124626 5.248 7.472 2.740 -0.1537 0.5050 0.0670 22684TIP3 H224627 5.274 7.508 2.885 -1.1564 -1.2726 0.7200 22685TIP3 OH224628 3.551 2.640 12.558 -0.5301 -0.3468 -0.2463 22685TIP3 H124629 3.570 2.546 12.562 0.3428 -0.1857 -0.3253 22685TIP3 H224630 3.633 2.679 12.528 -1.1487 0.3584 -1.0512 22686TIP3 OH224631 0.107 8.310 12.814 -0.2464 0.4694 0.0662 22686TIP3 H124632 0.149 8.304 12.729 -0.0085 0.0452 0.2116 22686TIP3 H224633 0.128 8.398 12.846 3.0617 -0.6795 1.4488 22687TIP3 OH224634 2.745 8.011 2.248 0.3011 0.2491 0.0298 22687TIP3 H124635 2.800 8.065 2.190 -0.2289 -0.4049 -1.1018 22687TIP3 H224636 2.656 8.039 2.230 0.1897 0.9568 1.5100 22688TIP3 OH224637 5.585 5.475 9.775 -0.2734 -0.0061 -0.2840 22688TIP3 H124638 5.529 5.539 9.819 0.3217 0.5288 -0.2770 22688TIP3 H224639 5.526 5.424 9.721 -0.7901 0.4202 -0.1310 22689TIP3 OH224640 8.772 4.560 1.081 -0.3358 0.3583 -0.1550 22689TIP3 H124641 8.688 4.515 1.076 -0.1189 -0.1079 0.2298 22689TIP3 H224642 8.808 4.555 0.993 0.5452 -1.9623 0.2646 22690TIP3 OH224643 8.833 3.371 4.452 -0.0039 -0.5278 0.2818 22690TIP3 H124644 8.795 3.397 4.536 0.6343 1.6857 -0.0593 22690TIP3 H224645 8.926 3.355 4.472 -0.1793 -1.6514 0.2811 22691TIP3 OH224646 0.581 4.370 0.024 0.1969 0.3574 0.1298 22691TIP3 H124647 0.517 4.435 0.054 0.9703 -0.0567 2.8943 22691TIP3 H224648 0.663 4.395 0.066 1.1904 -0.8459 -0.9960 22692TIP3 OH224649 9.284 1.864 11.452 0.1875 -0.3723 -0.4443 22692TIP3 H124650 9.210 1.825 11.500 0.4331 -0.4413 -0.1166 22692TIP3 H224651 9.360 1.845 11.506 0.3959 0.0257 -0.5933 22693TIP3 OH224652 0.841 11.011 10.159 -0.3916 -0.1892 -0.1623 22693TIP3 H124653 0.859 11.084 10.218 2.8923 0.0348 -1.2746 22693TIP3 H224654 0.783 11.048 10.092 -2.4979 0.0824 1.6872 22694TIP3 OH224655 5.636 5.455 4.293 0.4693 0.9789 0.2949 22694TIP3 H124656 5.606 5.425 4.207 1.7212 2.4240 -0.7026 22694TIP3 H224657 5.556 5.487 4.336 -0.4143 -1.0740 0.3002 22695TIP3 OH224658 11.225 3.699 11.660 0.5212 -0.2793 -0.5020 22695TIP3 H124659 11.247 3.697 11.566 0.1218 0.7370 -0.6385 22695TIP3 H224660 11.213 3.792 11.679 0.5028 -0.4845 0.5445 22696TIP3 OH224661 8.072 8.676 9.597 0.4163 0.3558 -0.8827 22696TIP3 H124662 8.074 8.673 9.501 2.2598 -0.0845 -0.8824 22696TIP3 H224663 8.046 8.588 9.623 1.7603 -0.1018 -1.0046 22697TIP3 OH224664 8.559 8.648 3.187 -0.3380 -0.2315 0.2639 22697TIP3 H124665 8.550 8.736 3.221 0.7856 -0.4312 1.1334 22697TIP3 H224666 8.630 8.654 3.122 -0.1336 -0.5110 0.4532 22698TIP3 OH224667 9.037 7.255 11.904 0.5012 0.8662 0.3661 22698TIP3 H124668 9.018 7.176 11.955 2.1062 1.3333 1.7854 22698TIP3 H224669 8.955 7.304 11.905 -0.5540 -0.7601 -0.6059 22699TIP3 OH224670 1.049 8.544 13.075 0.0624 -0.2660 -0.0161 22699TIP3 H124671 1.012 8.630 13.060 0.1646 -0.4302 -1.2837 22699TIP3 H224672 1.119 8.536 13.011 -0.0801 -1.3677 -0.0541 22700TIP3 OH224673 0.889 3.197 10.927 0.4904 0.4017 -0.2530 22700TIP3 H124674 0.859 3.282 10.960 0.3148 -0.7512 2.9437 22700TIP3 H224675 0.809 3.153 10.899 0.1363 0.2191 0.9613 22701TIP3 OH224676 5.383 8.755 4.319 -0.1577 -0.2937 0.2422 22701TIP3 H124677 5.332 8.677 4.340 0.3086 -0.9885 -1.0602 22701TIP3 H224678 5.401 8.747 4.225 -0.3555 1.5405 0.0088 22702TIP3 OH224679 2.102 8.437 9.530 -0.5818 -0.8067 -0.4134 22702TIP3 H124680 2.107 8.384 9.450 0.3246 -0.4240 -0.6232 22702TIP3 H224681 2.032 8.396 9.582 0.0733 -2.1941 -0.5792 22703TIP3 OH224682 0.062 1.188 2.715 -0.1240 0.0323 -0.3462 22703TIP3 H124683 0.069 1.092 2.720 -1.3403 -0.0488 0.1858 22703TIP3 H224684 -0.022 1.203 2.672 -0.3385 0.8569 0.3429 22704TIP3 OH224685 5.519 6.355 12.163 -0.8264 0.0685 0.2131 22704TIP3 H124686 5.524 6.303 12.083 0.0105 2.3019 -1.2958 22704TIP3 H224687 5.568 6.305 12.228 0.7172 -0.6446 -1.4126 22705TIP3 OH224688 10.131 8.907 3.800 -0.1613 0.6027 0.4728 22705TIP3 H124689 10.212 8.946 3.833 -0.5349 1.5504 0.3006 22705TIP3 H224690 10.075 8.900 3.877 0.2993 -0.6435 0.7121 22706TIP3 OH224691 11.222 0.162 4.987 0.2087 0.2801 -0.4340 22706TIP3 H124692 11.128 0.174 4.995 0.1546 -0.2384 -0.2955 22706TIP3 H224693 11.259 0.209 5.061 0.1933 2.1717 -1.5458 22707TIP3 OH224694 10.746 3.840 -0.005 0.2940 0.3092 -0.4344 22707TIP3 H124695 10.676 3.808 0.051 1.0793 -2.6750 -0.9634 22707TIP3 H224696 10.747 3.935 0.008 -4.4381 0.6857 -1.1654 22708TIP3 OH224697 7.803 8.748 0.654 -0.1972 0.0750 0.6451 22708TIP3 H124698 7.807 8.680 0.720 0.5376 1.2494 1.8682 22708TIP3 H224699 7.813 8.830 0.703 0.7496 0.9627 -0.9344 22709TIP3 OH224700 9.485 10.929 1.144 0.0831 0.3012 0.5581 22709TIP3 H124701 9.554 10.995 1.136 1.3434 -1.0427 -0.2165 22709TIP3 H224702 9.527 10.848 1.116 -2.1963 -0.3537 -1.2768 22710TIP3 OH224703 1.404 2.484 11.361 0.3446 -0.1470 0.2317 22710TIP3 H124704 1.348 2.504 11.436 0.1490 0.0925 0.0259 22710TIP3 H224705 1.388 2.556 11.300 0.5811 -0.2863 0.0043 22711TIP3 OH224706 2.274 1.871 10.933 -0.3727 0.4288 0.3179 22711TIP3 H124707 2.346 1.807 10.935 -0.5182 0.2815 1.5426 22711TIP3 H224708 2.242 1.867 10.843 0.5709 -0.1574 -0.0124 22712TIP3 OH224709 9.541 3.334 11.403 -0.2582 0.0925 -0.0260 22712TIP3 H124710 9.575 3.406 11.455 -0.8464 -0.0705 0.5935 22712TIP3 H224711 9.538 3.259 11.463 0.5887 -0.5258 -0.7263 22713TIP3 OH224712 2.734 11.687 8.854 -0.4423 -0.2908 -0.1468 22713TIP3 H124713 2.662 11.689 8.790 -0.4386 -1.4500 -0.2011 22713TIP3 H224714 2.813 11.693 8.802 -0.4779 0.3864 -0.1298 22714TIP3 OH224715 9.922 4.743 0.218 0.7298 -0.4997 -0.0773 22714TIP3 H124716 9.906 4.650 0.201 0.7126 -0.3428 -0.9635 22714TIP3 H224717 9.835 4.781 0.228 0.7577 -0.7165 1.1166 22715TIP3 OH224718 11.412 5.347 0.848 -0.4971 0.7284 -0.4240 22715TIP3 H124719 11.441 5.429 0.808 2.1581 1.7000 2.9538 22715TIP3 H224720 11.367 5.374 0.929 -1.5010 -1.1277 -0.2955 22716TIP3 OH224721 6.429 10.264 11.868 0.0779 -0.0427 -0.0490 22716TIP3 H124722 6.416 10.173 11.894 0.6596 0.5057 2.3916 22716TIP3 H224723 6.357 10.282 11.807 1.1520 -2.6923 -2.2925 22717TIP3 OH224724 9.589 3.280 9.427 -0.6738 -0.0803 -0.5846 22717TIP3 H124725 9.558 3.295 9.337 -1.1743 -0.5724 -0.4943 22717TIP3 H224726 9.679 3.248 9.415 0.6844 3.2969 -0.7862 22718TIP3 OH224727 7.862 8.078 1.197 -0.2305 0.1463 0.4091 22718TIP3 H124728 7.878 8.162 1.240 -3.4997 2.1925 -1.8910 22718TIP3 H224729 7.866 8.099 1.103 2.8393 -3.2594 -0.4488 22719TIP3 OH224730 8.954 6.705 4.063 0.6962 -0.2578 0.1287 22719TIP3 H124731 9.035 6.744 4.096 0.9647 0.1096 -0.9269 22719TIP3 H224732 8.887 6.772 4.077 1.1630 0.6681 -1.7161 22720TIP3 OH224733 3.149 6.889 2.238 -0.1222 0.7182 0.2797 22720TIP3 H124734 3.225 6.832 2.226 -0.8416 0.0567 -1.3746 22720TIP3 H224735 3.168 6.966 2.184 -0.3016 0.9036 0.4738 22721TIP3 OH224736 11.384 11.147 13.008 -0.3678 -0.7106 -0.0705 22721TIP3 H124737 11.364 11.146 12.915 0.9408 0.2440 -0.3969 22721TIP3 H224738 11.436 11.227 13.021 -1.1867 -0.3935 1.6267 22722TIP3 OH224739 1.090 11.716 9.115 -0.6490 -0.8405 -0.3354 22722TIP3 H124740 1.032 11.762 9.175 -0.0709 0.4136 -0.6959 22722TIP3 H224741 1.092 11.626 9.147 0.5848 0.0138 2.3144 22723TIP3 OH224742 4.167 4.101 9.941 -0.4022 -0.6459 0.2424 22723TIP3 H124743 4.215 4.114 9.859 0.3902 0.1351 0.8142 22723TIP3 H224744 4.095 4.165 9.937 1.1755 1.3173 1.2856 22724TIP3 OH224745 10.307 10.826 0.760 0.5534 -0.2348 -0.0144 22724TIP3 H124746 10.371 10.761 0.790 0.1742 -0.8155 -0.4646 22724TIP3 H224747 10.223 10.791 0.787 0.3001 -0.1992 -0.7462 22725TIP3 OH224748 7.016 4.059 10.852 0.0222 0.6262 0.5533 22725TIP3 H124749 7.007 4.138 10.906 0.9180 1.8183 -0.9533 22725TIP3 H224750 6.965 4.079 10.773 -0.3681 -0.6349 0.4690 22726TIP3 OH224751 8.227 5.452 12.137 0.2010 -0.1887 -0.3050 22726TIP3 H124752 8.166 5.474 12.067 -1.0240 0.6460 0.9880 22726TIP3 H224753 8.276 5.533 12.152 0.3714 -0.3266 -0.1082 22727TIP3 OH224754 9.112 4.814 3.356 -0.0487 -0.3264 -0.3786 22727TIP3 H124755 9.040 4.849 3.304 -0.6186 -0.4208 0.3226 22727TIP3 H224756 9.115 4.870 3.433 2.6859 1.6652 -1.7809 22728TIP3 OH224757 0.348 8.393 0.361 0.4263 0.2543 -0.1199 22728TIP3 H124758 0.257 8.409 0.336 0.5124 0.2783 -0.4245 22728TIP3 H224759 0.396 8.396 0.278 0.9385 1.8255 0.1835 22729TIP3 OH224760 0.264 5.033 9.914 0.0166 -0.0450 -0.0499 22729TIP3 H124761 0.349 5.073 9.933 -0.3901 0.6899 0.2511 22729TIP3 H224762 0.204 5.107 9.908 -0.7057 -0.5983 0.2873 22730TIP3 OH224763 7.795 7.366 12.116 -0.3033 0.4359 0.2863 22730TIP3 H124764 7.881 7.408 12.117 0.7879 -1.6336 0.4583 22730TIP3 H224765 7.760 7.385 12.029 0.9700 0.1858 -0.3111 22731TIP3 OH224766 4.684 10.195 4.776 -0.3704 0.2146 -0.0644 22731TIP3 H124767 4.651 10.211 4.865 0.1794 0.2783 0.1330 22731TIP3 H224768 4.698 10.282 4.739 0.0646 0.1958 0.0437 22732TIP3 OH224769 4.017 7.698 0.954 0.6165 0.0966 -0.0551 22732TIP3 H124770 4.095 7.642 0.957 -0.1460 -0.9831 0.0260 22732TIP3 H224771 3.945 7.638 0.938 0.0005 1.2910 -2.0850 22733TIP3 OH224772 3.964 1.307 3.692 0.1516 0.3715 -0.1339 22733TIP3 H124773 4.059 1.312 3.702 0.5694 -2.5352 -1.5386 22733TIP3 H224774 3.929 1.369 3.756 2.9590 0.4784 1.4166 22734TIP3 OH224775 3.518 1.313 1.790 0.1891 0.1430 -0.4227 22734TIP3 H124776 3.568 1.297 1.710 3.2521 0.5341 1.2592 22734TIP3 H224777 3.486 1.227 1.816 -0.3873 -0.0677 -1.7370 22735TIP3 OH224778 1.932 1.714 2.030 -0.1037 -0.4569 -0.5603 22735TIP3 H124779 1.869 1.707 1.959 1.5366 0.7954 -2.2330 22735TIP3 H224780 2.017 1.709 1.987 0.9643 -1.0042 1.4927 22736TIP3 OH224781 1.424 0.220 9.863 -0.2281 0.3188 -0.0042 22736TIP3 H124782 1.507 0.173 9.862 1.0158 2.3570 0.5303 22736TIP3 H224783 1.388 0.207 9.775 1.0670 0.0751 -0.5256 22737TIP3 OH224784 9.784 3.118 11.741 0.6214 0.1697 0.3909 22737TIP3 H124785 9.710 3.102 11.683 -0.1261 3.2941 0.3285 22737TIP3 H224786 9.800 3.034 11.783 -0.5907 -1.5063 -2.2380 22738TIP3 OH224787 6.917 6.454 2.823 0.2699 -0.1912 0.1886 22738TIP3 H124788 6.947 6.397 2.752 -2.7361 0.9291 -2.1592 22738TIP3 H224789 6.840 6.411 2.859 -3.0515 2.6861 -2.6547 22739TIP3 OH224790 1.755 7.683 10.732 -0.3111 -0.1108 0.7346 22739TIP3 H124791 1.731 7.757 10.788 1.2398 0.3169 0.8796 22739TIP3 H224792 1.850 7.678 10.739 -0.2463 -1.1065 -0.5628 22740TIP3 OH224793 0.107 4.427 12.832 -0.0609 -0.1564 0.0580 22740TIP3 H124794 0.159 4.505 12.814 0.6870 -1.0190 -1.7201 22740TIP3 H224795 0.021 4.447 12.795 0.3734 -0.4732 -1.1521 22741TIP3 OH224796 7.837 5.593 8.570 -0.4202 0.1814 1.2405 22741TIP3 H124797 7.746 5.620 8.580 -0.6686 -0.5626 0.9942 22741TIP3 H224798 7.867 5.576 8.659 -0.0603 1.8686 1.4775 22742TIP3 OH224799 5.985 2.926 9.388 0.7053 -0.0707 -0.0716 22742TIP3 H124800 6.073 2.901 9.360 0.3989 -1.5773 0.2222 22742TIP3 H224801 5.979 3.020 9.368 2.1708 -0.0619 -0.5928 22743TIP3 OH224802 6.629 5.003 13.067 0.1230 -0.8562 0.0232 22743TIP3 H124803 6.551 4.957 13.035 0.7384 -1.0689 -1.2490 22743TIP3 H224804 6.672 4.941 13.125 -0.0165 -1.2038 -0.2437 22744TIP3 OH224805 10.088 1.790 11.094 -0.4204 0.3008 0.0340 22744TIP3 H124806 10.159 1.837 11.137 -0.9380 0.3566 0.8462 22744TIP3 H224807 10.132 1.730 11.033 0.3650 -0.3842 1.2472 22745TIP3 OH224808 2.497 9.392 8.429 0.8296 0.6142 0.3515 22745TIP3 H124809 2.470 9.484 8.433 0.9203 0.6047 1.1692 22745TIP3 H224810 2.563 9.382 8.498 2.2565 0.3997 -0.9789 22746TIP3 OH224811 4.026 2.480 12.568 0.6041 -0.0022 0.4752 22746TIP3 H124812 4.065 2.404 12.525 0.5195 -0.2573 0.8453 22746TIP3 H224813 4.097 2.543 12.577 0.6528 -0.0004 0.0818 22747TIP3 OH224814 6.049 8.670 11.257 -0.2181 0.3969 -0.2761 22747TIP3 H124815 6.068 8.628 11.173 0.0099 0.4565 -0.2552 22747TIP3 H224816 6.048 8.599 11.321 2.4231 0.6361 0.1503 22748TIP3 OH224817 6.241 6.773 0.440 0.1054 -0.5539 0.2650 22748TIP3 H124818 6.202 6.687 0.426 1.3629 -0.9809 -0.7993 22748TIP3 H224819 6.230 6.789 0.534 -2.5949 -0.6140 0.0237 22749TIP3 OH224820 5.225 1.825 12.853 -0.1123 0.2960 -0.0079 22749TIP3 H124821 5.196 1.866 12.772 1.4587 0.3581 -0.5503 22749TIP3 H224822 5.305 1.779 12.831 -0.3556 -0.7986 1.2210 22750TIP3 OH224823 11.037 5.348 7.618 0.1050 0.2117 -0.0472 22750TIP3 H124824 10.958 5.294 7.617 2.0440 -2.9606 -2.2818 22750TIP3 H224825 11.021 5.416 7.553 -1.6316 1.2240 1.3492 22751TIP3 OH224826 4.882 1.233 11.846 -0.4256 0.5219 0.3997 22751TIP3 H124827 4.836 1.220 11.763 0.4892 0.8934 -0.1831 22751TIP3 H224828 4.904 1.144 11.876 -3.0101 0.1989 1.5992 22752TIP3 OH224829 4.060 4.061 0.456 -0.1021 0.1717 0.4607 22752TIP3 H124830 3.979 4.043 0.505 -0.0965 -0.1017 0.3680 22752TIP3 H224831 4.093 3.975 0.430 -1.1937 0.3434 -1.7919 22753TIP3 OH224832 2.393 9.633 1.380 0.2818 0.1509 -0.1587 22753TIP3 H124833 2.341 9.710 1.402 -0.2445 -0.7810 2.2223 22753TIP3 H224834 2.470 9.667 1.336 0.1267 2.0599 0.9549 22754TIP3 OH224835 11.301 1.030 1.457 -0.1438 0.3481 0.0462 22754TIP3 H124836 11.312 1.035 1.552 0.5586 3.2676 -0.0746 22754TIP3 H224837 11.385 0.997 1.425 -0.6159 -1.3008 0.4311 22755TIP3 OH224838 3.315 10.508 10.280 -0.2281 0.3427 -0.1994 22755TIP3 H124839 3.339 10.533 10.369 1.9433 2.8540 -1.3532 22755TIP3 H224840 3.276 10.587 10.242 0.7228 -0.0268 -2.0790 22756TIP3 OH224841 0.010 3.917 11.996 -0.4122 -0.4230 0.4262 22756TIP3 H124842 0.068 3.868 11.937 0.9302 1.2682 0.2250 22756TIP3 H224843 0.020 3.874 12.081 2.0007 0.3817 0.6320 22757TIP3 OH224844 3.718 1.216 2.351 -0.1183 0.4063 0.5548 22757TIP3 H124845 3.705 1.311 2.352 0.6809 0.6307 -2.1929 22757TIP3 H224846 3.812 1.205 2.334 -0.0039 -0.9381 1.8423 22758TIP3 OH224847 6.748 3.817 13.153 0.4751 0.1073 0.0774 22758TIP3 H124848 6.753 3.794 13.061 -0.2332 -2.6608 0.6415 22758TIP3 H224849 6.657 3.845 13.166 -0.8090 -3.7971 0.6801 22759TIP3 OH224850 7.084 3.360 0.501 0.4846 0.1808 -0.1526 22759TIP3 H124851 7.024 3.344 0.428 0.9335 0.7884 -0.6735 22759TIP3 H224852 7.033 3.341 0.579 -0.0472 -0.3643 -0.6208 22760TIP3 OH224853 2.806 2.404 13.002 0.5049 0.6895 -0.5543 22760TIP3 H124854 2.751 2.326 12.995 3.4004 -1.6054 0.4123 22760TIP3 H224855 2.827 2.410 13.095 0.6276 2.4570 -0.6769 22761TIP3 OH224856 0.176 5.925 11.573 -0.9110 0.0865 0.0998 22761TIP3 H124857 0.238 5.852 11.569 -0.6257 0.3843 -1.2965 22761TIP3 H224858 0.116 5.910 11.500 -1.4378 0.7395 0.3848 22762TIP3 OH224859 0.113 1.549 11.593 0.3775 0.0922 -0.0086 22762TIP3 H124860 0.207 1.566 11.586 0.6921 -1.6749 -0.3955 22762TIP3 H224861 0.076 1.583 11.512 1.0844 -1.6083 -1.0849 22763TIP3 OH224862 4.203 7.465 2.985 0.0790 0.1199 -0.4673 22763TIP3 H124863 4.147 7.443 2.910 1.5551 -1.9770 -1.0562 22763TIP3 H224864 4.163 7.419 3.059 0.2643 -0.2414 -0.5925 22764TIP3 OH224865 1.406 4.763 11.010 0.0912 -0.2471 0.0647 22764TIP3 H124866 1.323 4.804 10.985 -0.3065 -1.2525 -0.3293 22764TIP3 H224867 1.454 4.754 10.928 0.6080 0.3467 0.2942 22765TIP3 OH224868 3.999 9.664 10.047 0.8654 -0.0265 0.6796 22765TIP3 H124869 3.980 9.692 10.137 -1.3251 -0.9169 0.5553 22765TIP3 H224870 3.915 9.634 10.013 1.8711 -0.7708 -1.3072 22766TIP3 OH224871 4.779 7.098 1.867 0.5150 -0.1690 0.4730 22766TIP3 H124872 4.816 7.180 1.901 -1.4754 1.9794 -2.1189 22766TIP3 H224873 4.853 7.051 1.829 1.7891 0.0503 2.5115 22767TIP3 OH224874 5.806 2.451 1.246 -0.4532 -0.6444 -0.4120 22767TIP3 H124875 5.778 2.535 1.211 -2.1442 -0.3173 1.5613 22767TIP3 H224876 5.757 2.386 1.196 0.6093 -0.4970 -1.7119 22768TIP3 OH224877 1.142 2.969 1.681 -0.2663 0.6702 -0.1180 22768TIP3 H124878 1.088 2.962 1.603 -0.2636 0.1805 -0.0791 22768TIP3 H224879 1.209 3.035 1.658 -0.2919 0.5614 -0.5094 22769TIP3 OH224880 0.961 11.037 3.877 0.2534 0.0990 -0.0572 22769TIP3 H124881 0.967 11.048 3.782 -2.3338 -0.2182 -0.3212 22769TIP3 H224882 1.007 10.954 3.894 0.1678 -0.1870 -1.1395 22770TIP3 OH224883 11.303 2.660 8.797 0.5401 -0.5168 -0.2729 22770TIP3 H124884 11.343 2.624 8.876 -2.1777 -0.1301 1.4348 22770TIP3 H224885 11.221 2.611 8.787 -1.0680 2.0336 -0.4986 22771TIP3 OH224886 1.234 7.196 12.503 0.0302 -0.6259 0.4748 22771TIP3 H124887 1.243 7.247 12.422 1.9400 -1.6065 0.0027 22771TIP3 H224888 1.171 7.128 12.482 0.3843 -0.7698 -0.1591 22772TIP3 OH224889 1.916 2.726 2.621 -0.0112 0.2977 -0.5029 22772TIP3 H124890 1.998 2.676 2.625 -0.2948 -0.1158 0.5221 22772TIP3 H224891 1.848 2.660 2.633 -0.3355 1.0916 3.1980 22773TIP3 OH224892 8.734 5.391 8.244 -0.4718 -0.0774 0.8715 22773TIP3 H124893 8.758 5.450 8.316 -0.5696 2.4835 -1.0578 22773TIP3 H224894 8.662 5.436 8.199 -0.4194 -1.5888 -0.8367 22774TIP3 OH224895 11.222 0.820 2.772 -0.1030 -0.0182 0.3005 22774TIP3 H124896 11.294 0.802 2.711 0.2605 -1.2483 1.0445 22774TIP3 H224897 11.214 0.915 2.772 4.2141 0.6608 3.0678 22775TIP3 OH224898 9.733 0.988 3.803 0.0538 -0.0126 -0.0399 22775TIP3 H124899 9.716 1.015 3.712 0.7458 -0.1113 -0.2100 22775TIP3 H224900 9.731 1.070 3.853 -1.0428 -0.0451 -0.0236 22776TIP3 OH224901 2.498 5.120 3.396 0.2211 -0.2082 0.3655 22776TIP3 H124902 2.491 5.211 3.424 0.7015 -0.1010 0.1467 22776TIP3 H224903 2.498 5.124 3.300 1.2331 -0.3490 0.3473 22777TIP3 OH224904 9.976 4.540 12.042 0.2623 -0.2396 -0.3147 22777TIP3 H124905 9.996 4.483 12.116 -1.2230 -0.7476 -0.2736 22777TIP3 H224906 10.043 4.520 11.977 1.9554 0.6190 1.0518 22778TIP3 OH224907 6.767 11.128 0.306 0.4770 0.4430 0.1335 22778TIP3 H124908 6.839 11.131 0.243 -0.4375 -0.3631 -0.9728 22778TIP3 H224909 6.710 11.058 0.276 -1.8305 2.3248 -0.1825 22779TIP3 OH224910 10.356 4.639 3.738 0.7604 -0.4160 0.1226 22779TIP3 H124911 10.278 4.686 3.708 0.2325 -1.6809 -0.5271 22779TIP3 H224912 10.329 4.602 3.822 -0.4447 -3.3982 -1.4491 22780TIP3 OH224913 8.486 3.970 4.403 0.2472 0.4656 -1.0822 22780TIP3 H124914 8.553 3.901 4.405 -0.9667 -0.7629 -0.8275 22780TIP3 H224915 8.403 3.922 4.402 -0.6357 1.9445 -1.1916 22781TIP3 OH224916 10.759 6.831 8.181 -0.5201 0.4435 -0.1086 22781TIP3 H124917 10.780 6.816 8.089 -1.0312 1.2759 -0.3748 22781TIP3 H224918 10.683 6.776 8.197 1.0798 -1.7064 0.5525 22782TIP3 OH224919 11.040 5.149 10.386 0.2699 0.1180 -0.1566 22782TIP3 H124920 11.025 5.065 10.431 1.6825 -0.8835 -1.4813 22782TIP3 H224921 11.116 5.133 10.331 -0.7819 1.6116 -2.1417 22783TIP3 OH224922 6.944 11.790 2.495 -0.1460 -0.5314 -0.3713 22783TIP3 H124923 6.986 11.865 2.453 0.8021 0.4289 2.0857 22783TIP3 H224924 6.998 11.715 2.470 0.6388 0.0682 -0.5024 22784TIP3 OH224925 2.223 7.259 12.336 -0.3208 0.2229 0.0258 22784TIP3 H124926 2.259 7.206 12.265 -0.3587 -0.0146 0.1863 22784TIP3 H224927 2.130 7.265 12.316 -1.1539 -3.1983 2.1585 22785TIP3 OH224928 2.837 6.840 12.944 -0.0166 0.4672 0.1036 22785TIP3 H124929 2.885 6.880 13.017 2.8328 -0.4250 -1.1666 22785TIP3 H224930 2.900 6.781 12.903 -3.3157 -3.8818 0.5662 22786TIP3 OH224931 1.089 9.052 10.226 -0.0198 0.2104 -0.2859 22786TIP3 H124932 1.059 8.999 10.152 -3.4574 0.4039 0.8033 22786TIP3 H224933 1.103 8.989 10.296 -0.1311 0.3462 -0.1412 22787TIP3 OH224934 8.048 10.281 3.361 0.7410 0.0726 0.0062 22787TIP3 H124935 8.097 10.278 3.443 0.1142 -0.0881 0.3842 22787TIP3 H224936 8.042 10.190 3.333 1.2776 0.1632 -0.4224 22788TIP3 OH224937 9.506 11.246 2.551 0.2361 0.4745 0.2540 22788TIP3 H124938 9.472 11.244 2.641 -0.6462 -1.5436 -0.0678 22788TIP3 H224939 9.469 11.325 2.513 -1.4141 0.0796 0.9583 22789TIP3 OH224940 9.045 0.678 1.374 -0.2667 -0.4233 0.7709 22789TIP3 H124941 9.035 0.670 1.469 2.8803 0.7804 1.3320 22789TIP3 H224942 9.128 0.634 1.355 -0.3055 0.2668 -1.2635 22790TIP3 OH224943 10.905 10.598 9.585 0.3714 -0.4735 0.4709 22790TIP3 H124944 10.931 10.507 9.599 -0.5807 -0.9110 -0.4398 22790TIP3 H224945 10.971 10.634 9.526 -0.3777 -1.2270 -0.8801 22791TIP3 OH224946 4.398 2.165 12.789 0.6052 0.3829 0.3521 22791TIP3 H124947 4.355 2.238 12.744 2.2973 2.5807 2.0776 22791TIP3 H224948 4.347 2.152 12.869 0.1775 -0.5275 -0.0532 22792TIP3 OH224949 9.649 0.652 2.359 -0.0568 -0.5181 0.3722 22792TIP3 H124950 9.585 0.658 2.430 -1.2844 -2.6297 -0.4521 22792TIP3 H224951 9.716 0.718 2.381 -1.6903 0.6707 2.0890 22793TIP3 OH224952 6.678 8.078 10.456 -0.6039 0.0278 0.0203 22793TIP3 H124953 6.770 8.062 10.436 -1.0361 -2.3621 -0.4064 22793TIP3 H224954 6.644 8.123 10.378 0.5209 2.6536 0.9297 22794TIP3 OH224955 0.725 7.636 0.846 -0.2665 -0.5641 0.3213 22794TIP3 H124956 0.816 7.628 0.817 -0.2320 1.5151 -0.3157 22794TIP3 H224957 0.699 7.547 0.869 1.3276 -1.5178 -1.3223 22795TIP3 OH224958 5.473 4.245 8.707 0.6924 -0.2825 -0.5401 22795TIP3 H124959 5.487 4.185 8.780 -1.8401 -0.0994 0.2053 22795TIP3 H224960 5.537 4.315 8.721 0.9790 -0.7896 0.8980 22796TIP3 OH224961 7.506 4.493 8.997 0.7524 -0.6946 -0.3912 22796TIP3 H124962 7.545 4.407 9.016 0.7978 -0.5323 0.2495 22796TIP3 H224963 7.427 4.496 9.050 0.9843 -0.1551 -0.0767 22797TIP3 OH224964 11.416 1.591 10.119 -0.6246 1.1834 0.2134 22797TIP3 H124965 11.336 1.554 10.081 1.1660 -1.9651 -0.8537 22797TIP3 H224966 11.444 1.527 10.184 1.7597 1.4726 -0.4380 22798TIP3 OH224967 1.568 5.011 8.572 0.6169 0.0787 0.2830 22798TIP3 H124968 1.572 5.085 8.633 -0.8381 -0.4914 1.0975 22798TIP3 H224969 1.517 5.045 8.498 2.0736 0.6509 -0.5223 22799TIP3 OH224970 3.286 8.399 3.584 0.4501 -0.2921 0.2685 22799TIP3 H124971 3.191 8.403 3.596 0.3557 -2.4076 0.5774 22799TIP3 H224972 3.302 8.443 3.501 -0.7118 0.6634 0.5265 22800TIP3 OH224973 5.842 10.007 12.644 -0.0313 -0.2775 0.5096 22800TIP3 H124974 5.800 10.039 12.564 0.1251 1.3951 1.0403 22800TIP3 H224975 5.844 9.912 12.635 -2.1403 -0.2774 -0.4141 22801TIP3 OH224976 10.702 0.553 2.807 -0.1916 -0.2242 -0.3061 22801TIP3 H124977 10.702 0.500 2.728 1.1265 0.9002 -1.1087 22801TIP3 H224978 10.787 0.598 2.806 -0.2616 0.0465 1.5936 22802TIP3 OH224979 4.519 11.638 0.988 0.4106 -0.1309 0.3672 22802TIP3 H124980 4.593 11.617 0.932 -1.6177 -2.2799 -1.7187 22802TIP3 H224981 4.545 11.606 1.075 1.5562 -1.6721 -0.5093 22803TIP3 OH224982 11.388 1.277 1.641 -0.5691 -0.0576 -0.2492 22803TIP3 H124983 11.297 1.291 1.616 -0.4885 1.1392 0.0898 22803TIP3 H224984 11.396 1.182 1.647 -1.6018 -0.2152 -0.9722 22804TIP3 OH224985 3.640 9.332 11.073 0.5898 0.4094 0.2477 22804TIP3 H124986 3.626 9.387 11.150 -0.1226 2.2669 -1.1367 22804TIP3 H224987 3.720 9.283 11.092 -0.0456 0.1441 2.4950 22805TIP3 OH224988 9.137 10.681 12.537 -0.1053 0.8433 -0.8842 22805TIP3 H124989 9.147 10.772 12.509 1.0322 1.0520 0.1230 22805TIP3 H224990 9.210 10.634 12.497 1.5003 1.1310 1.4848 22806TIP3 OH224991 11.118 8.530 9.939 0.6238 -0.3795 0.2436 22806TIP3 H124992 11.078 8.494 9.860 0.2382 0.6442 -0.0458 22806TIP3 H224993 11.088 8.472 10.010 1.8385 -1.9390 -0.4686 22807TIP3 OH224994 3.332 4.909 4.507 -0.2922 -0.4444 0.0074 22807TIP3 H124995 3.313 4.964 4.431 1.5259 1.3076 0.7138 22807TIP3 H224996 3.342 4.972 4.579 0.3756 -1.8565 1.1928 22808TIP3 OH224997 5.393 10.680 10.094 -0.1694 0.4276 -0.4472 22808TIP3 H124998 5.345 10.756 10.063 -1.2781 0.5825 1.4975 22808TIP3 H224999 5.458 10.663 10.025 0.3354 3.3007 -0.8003 22809TIP3 OH225000 10.640 0.081 13.104 -0.1664 -0.3227 -0.2058 22809TIP3 H125001 10.568 0.049 13.159 -0.5026 -0.6427 -0.8261 22809TIP3 H225002 10.675 0.002 13.063 0.2979 -0.1229 -0.2019 22810TIP3 OH225003 4.517 1.726 13.040 0.1405 0.3771 -0.1115 22810TIP3 H125004 4.428 1.700 13.018 0.2188 0.2844 -0.3155 22810TIP3 H225005 4.546 1.781 12.967 -0.7344 2.7310 1.1829 22811TIP3 OH225006 4.296 7.150 10.003 0.4643 0.5611 -0.1618 22811TIP3 H125007 4.273 7.147 10.096 1.4902 0.0115 0.0908 22811TIP3 H225008 4.214 7.170 9.959 0.1168 1.6434 0.9168 22812TIP3 OH225009 9.621 8.589 2.993 0.3597 1.0633 0.4948 22812TIP3 H125010 9.604 8.561 3.083 0.2131 0.0771 0.1780 22812TIP3 H225011 9.559 8.538 2.941 1.4212 0.5381 -0.2843 22813TIP3 OH225012 8.074 9.020 12.745 0.0342 0.1337 0.0878 22813TIP3 H125013 8.039 8.938 12.711 1.0358 -1.4660 2.6469 22813TIP3 H225014 8.010 9.086 12.719 -0.3478 -1.2366 -2.8490 22814TIP3 OH225015 0.154 8.119 10.339 0.2371 0.7705 -1.1420 22814TIP3 H125016 0.142 8.029 10.370 0.3553 1.4686 1.1283 22814TIP3 H225017 0.194 8.110 10.253 -1.0457 -1.3592 -1.5717 22815TIP3 OH225018 5.295 1.305 13.056 -0.2207 0.0920 -0.1563 22815TIP3 H125019 5.372 1.354 13.026 -1.9426 1.2964 -3.0138 22815TIP3 H225020 5.245 1.289 12.976 -2.4986 -1.4549 1.4840 22816TIP3 OH225021 3.008 9.360 1.493 0.7721 -0.2137 -0.3224 22816TIP3 H125022 2.995 9.265 1.488 -1.5422 -0.0303 1.0557 22816TIP3 H225023 3.033 9.385 1.404 1.2814 -2.0682 -0.7540 22817TIP3 OH225024 4.612 6.792 10.636 0.1636 0.5226 0.5186 22817TIP3 H125025 4.629 6.752 10.550 -0.8558 0.8032 0.1700 22817TIP3 H225026 4.552 6.731 10.679 -0.2167 0.9300 0.5742 22818TIP3 OH225027 9.829 1.741 11.815 0.4671 -0.3422 -0.4525 22818TIP3 H125028 9.868 1.744 11.902 -0.6210 -1.9258 0.1412 22818TIP3 H225029 9.792 1.828 11.801 1.8442 0.3527 0.0670 22819TIP3 OH225030 2.297 10.453 10.668 -0.3740 -0.1715 -0.1221 22819TIP3 H125031 2.359 10.410 10.726 -1.1708 -3.2867 -1.3588 22819TIP3 H225032 2.242 10.506 10.726 1.9058 0.8274 1.2601 22820TIP3 OH225033 0.145 4.854 10.109 -0.4168 0.1353 0.6334 22820TIP3 H125034 0.198 4.890 10.037 -0.9846 -1.1816 -0.4835 22820TIP3 H225035 0.207 4.844 10.181 0.8013 -0.9043 -0.4937 22821TIP3 OH225036 10.862 6.003 3.205 -0.1037 -0.1899 0.4819 22821TIP3 H125037 10.865 6.094 3.174 0.1405 -0.2674 0.2757 22821TIP3 H225038 10.942 5.993 3.257 0.6778 -0.7385 -0.7789 22822TIP3 OH225039 8.238 6.435 1.080 0.0897 0.2769 -0.1964 22822TIP3 H125040 8.326 6.473 1.087 -0.3570 1.3393 -0.1771 22822TIP3 H225041 8.211 6.454 0.991 0.0892 -0.5586 -0.3857 22823TIP3 OH225042 9.131 8.584 1.886 -0.2234 0.0697 0.3729 22823TIP3 H125043 9.092 8.508 1.844 2.2466 -0.2135 -1.7121 22823TIP3 H225044 9.218 8.554 1.913 0.0420 1.6243 1.3994 22824TIP3 OH225045 7.061 4.375 2.714 -0.6154 0.0154 0.2378 22824TIP3 H125046 6.967 4.381 2.729 -0.6998 0.4385 -0.4433 22824TIP3 H225047 7.093 4.464 2.726 -0.3058 -0.1170 0.4113 22825TIP3 OH225048 7.793 6.660 10.349 -0.2880 -0.6030 0.6559 22825TIP3 H125049 7.780 6.682 10.257 1.1426 -0.5355 0.4445 22825TIP3 H225050 7.715 6.694 10.393 0.3876 2.1909 -0.0947 22826TIP3 OH225051 11.363 1.805 11.159 0.2439 0.2888 -0.0539 22826TIP3 H125052 11.287 1.802 11.101 -0.8567 -1.0952 1.3438 22826TIP3 H225053 11.377 1.714 11.184 2.0016 0.6063 0.2132 22827TIP3 OH225054 5.460 10.086 0.061 0.4046 -0.0740 0.4655 22827TIP3 H125055 5.546 10.104 0.022 0.0745 0.1511 -0.1728 22827TIP3 H225056 5.449 9.991 0.054 0.7328 -0.1433 0.8392 22828TIP3 OH225057 11.710 2.974 2.767 0.0888 -0.1988 -0.1140 22828TIP3 H125058 11.616 2.960 2.755 0.4358 -2.6084 -0.5505 22828TIP3 H225059 11.720 3.069 2.769 -2.1817 0.1459 -1.4603 22829TIP3 OH225060 2.843 9.637 0.088 0.2435 -0.3891 -0.4410 22829TIP3 H125061 2.777 9.583 0.131 -0.0821 -0.8840 -1.5299 22829TIP3 H225062 2.919 9.634 0.146 -0.7736 0.4421 0.9894 22830TIP3 OH225063 9.118 5.257 11.879 -0.0722 -0.3332 0.2704 22830TIP3 H125064 9.059 5.256 11.954 1.0549 -1.0944 1.1956 22830TIP3 H225065 9.154 5.168 11.876 2.6573 0.6221 1.1337 22831TIP3 OH225066 7.825 0.904 1.617 0.9387 0.0876 -0.0296 22831TIP3 H125067 7.790 0.902 1.528 1.4671 1.5658 -0.3006 22831TIP3 H225068 7.882 0.827 1.621 -0.5345 -1.0781 -0.3088 22832TIP3 OH225069 10.251 1.733 10.768 0.1979 -1.1149 -0.4855 22832TIP3 H125070 10.162 1.724 10.734 0.4865 -3.8293 -0.7112 22832TIP3 H225071 10.256 1.669 10.839 1.3733 0.4728 0.9599 22833TIP3 OH225072 9.290 3.545 9.877 0.4878 0.3854 -0.3293 22833TIP3 H125073 9.214 3.493 9.853 -0.1499 2.2769 -2.8888 22833TIP3 H225074 9.264 3.590 9.957 -0.6113 0.0708 -0.4948 22834TIP3 OH225075 1.187 8.696 9.963 0.1054 0.1344 -0.0619 22834TIP3 H125076 1.183 8.643 10.042 1.0484 0.6985 0.3773 22834TIP3 H225077 1.276 8.682 9.929 0.3170 1.3139 -0.0186 22835TIP3 OH225078 8.633 11.271 4.208 1.0361 0.0357 -0.6062 22835TIP3 H125079 8.682 11.270 4.125 0.1493 0.6462 -1.1544 22835TIP3 H225080 8.635 11.362 4.235 -0.5740 0.2560 -1.1289 22836TIP3 OH225081 2.788 3.294 11.307 0.3232 0.2856 0.0806 22836TIP3 H125082 2.859 3.274 11.368 0.5610 -0.5021 -0.4390 22836TIP3 H225083 2.718 3.329 11.361 0.6721 -0.0442 0.7506 22837TIP3 OH225084 9.438 5.692 3.045 0.2092 0.0095 0.8017 22837TIP3 H125085 9.427 5.739 3.127 -0.5678 -0.7077 1.1292 22837TIP3 H225086 9.399 5.749 2.979 -1.7162 -0.5967 1.3427 22838TIP3 OH225087 11.557 1.978 3.306 -0.2348 -0.1198 0.4491 22838TIP3 H125088 11.464 1.998 3.306 -0.3130 -0.4740 0.1206 22838TIP3 H225089 11.578 1.957 3.215 -0.2522 -1.9324 0.8323 22839TIP3 OH225090 4.652 0.530 8.836 -0.1727 -0.3224 -0.0537 22839TIP3 H125091 4.558 0.514 8.847 0.0622 -2.1754 -0.3700 22839TIP3 H225092 4.687 0.446 8.808 1.4082 0.6527 -1.1555 22840TIP3 OH225093 0.490 9.584 11.931 0.0832 -0.1593 0.0754 22840TIP3 H125094 0.492 9.529 11.853 -1.7330 1.2138 -1.0006 22840TIP3 H225095 0.489 9.522 12.004 0.5632 -1.4797 -1.0052 22841TIP3 OH225096 3.356 4.723 11.445 -0.1741 -0.0447 -0.6227 22841TIP3 H125097 3.424 4.723 11.378 0.2156 -1.8657 -0.2697 22841TIP3 H225098 3.274 4.710 11.396 0.0614 -0.9110 -0.7939 22842TIP3 OH225099 9.938 1.148 2.157 -0.0802 -0.3041 0.0517 22842TIP3 H125100 9.922 1.111 2.245 -0.0826 0.1672 0.2514 22842TIP3 H225101 9.851 1.150 2.117 -0.2393 0.4458 0.4231 22843TIP3 OH225102 3.883 11.756 11.852 0.0246 -1.1711 0.6082 22843TIP3 H125103 3.841 11.792 11.774 0.3397 -2.7443 -0.3336 22843TIP3 H225104 3.955 11.817 11.870 -2.0370 1.0570 1.7230 22844TIP3 OH225105 5.339 2.707 10.855 -0.3809 0.2911 -0.2764 22844TIP3 H125106 5.254 2.707 10.899 -0.1491 -2.1614 0.2787 22844TIP3 H225107 5.402 2.726 10.924 -0.3157 0.2835 -0.3335 22845TIP3 OH225108 5.765 4.596 5.171 -0.4837 -0.1093 -0.3689 22845TIP3 H125109 5.755 4.502 5.187 -3.3245 -0.0937 -1.4791 22845TIP3 H225110 5.836 4.602 5.107 1.9089 -1.1498 1.9960 22846TIP3 OH225111 3.938 11.266 2.318 -0.2679 0.1000 0.2938 22846TIP3 H125112 4.014 11.209 2.307 -0.7603 -0.1897 -2.0906 22846TIP3 H225113 3.923 11.304 2.231 -3.4751 -0.6935 0.3493 22847TIP3 OH225114 6.580 11.015 12.561 0.0171 0.1874 -0.3282 22847TIP3 H125115 6.613 11.068 12.633 -1.0279 2.3680 -1.3383 22847TIP3 H225116 6.521 10.952 12.602 -1.0699 1.7981 0.7367 22848TIP3 OH225117 8.759 9.228 8.846 0.5720 0.5755 0.0509 22848TIP3 H125118 8.665 9.221 8.830 0.7246 -0.7730 -0.3372 22848TIP3 H225119 8.797 9.156 8.796 1.8418 1.2503 0.0076 22849TIP3 OH225120 2.306 9.485 12.919 -0.0385 -0.4044 0.2189 22849TIP3 H125121 2.384 9.522 12.960 -0.3188 1.0081 -0.4419 22849TIP3 H225122 2.321 9.496 12.825 -0.8955 -0.3744 0.0774 22850TIP3 OH225123 0.643 0.193 11.172 0.3168 -0.2433 -0.2643 22850TIP3 H125124 0.569 0.173 11.114 -0.4376 -2.0963 1.2484 22850TIP3 H225125 0.656 0.114 11.223 1.4386 1.0648 1.5901 22851TIP3 OH225126 7.503 1.678 9.732 0.5232 -0.0176 -0.7535 22851TIP3 H125127 7.594 1.680 9.762 0.4663 1.1005 -0.6185 22851TIP3 H225128 7.509 1.668 9.637 0.7235 -2.3564 -0.5610 22852TIP3 OH225129 7.130 9.661 12.845 -0.5473 0.5476 0.6336 22852TIP3 H125130 7.221 9.659 12.816 -0.6654 -0.6749 0.2600 22852TIP3 H225131 7.126 9.733 12.908 0.1493 2.0218 -0.9495 22853TIP3 OH225132 1.064 4.199 3.045 0.6166 0.3250 0.2481 22853TIP3 H125133 0.999 4.214 2.976 0.4743 0.0299 0.3146 22853TIP3 H225134 1.018 4.222 3.126 0.3891 -0.4815 0.3521 22854TIP3 OH225135 8.547 8.560 1.401 -0.1852 -0.0519 0.1538 22854TIP3 H125136 8.608 8.558 1.327 0.3561 -2.2419 0.5883 22854TIP3 H225137 8.518 8.651 1.406 1.0848 0.5045 -1.6643 22855TIP3 OH225138 3.511 5.771 2.954 -0.3242 0.2186 0.9957 22855TIP3 H125139 3.459 5.754 2.876 -1.2112 -0.1672 1.6462 22855TIP3 H225140 3.459 5.834 3.005 0.2665 0.5141 1.2475 22856TIP3 OH225141 3.358 8.092 9.224 0.3568 0.5692 0.0263 22856TIP3 H125142 3.341 8.044 9.305 0.5640 0.4278 -0.0150 22856TIP3 H225143 3.453 8.091 9.214 0.2669 -1.1791 -1.2715 22857TIP3 OH225144 5.553 10.565 1.789 0.1485 0.5032 -0.2143 22857TIP3 H125145 5.481 10.527 1.739 -0.6321 2.2368 -0.5061 22857TIP3 H225146 5.517 10.578 1.877 1.5141 -2.5305 0.9189 22858TIP3 OH225147 3.989 10.869 3.789 -0.5992 -0.6769 -0.2222 22858TIP3 H125148 4.011 10.776 3.781 0.2711 -0.3482 -2.1390 22858TIP3 H225149 4.049 10.902 3.856 -0.6440 -1.3966 0.1869 22859TIP3 OH225150 4.164 5.537 1.096 -0.4410 -0.0644 0.3152 22859TIP3 H125151 4.255 5.552 1.073 -0.2483 -0.0736 1.0435 22859TIP3 H225152 4.130 5.625 1.116 0.6444 -0.3860 4.4272 22860TIP3 OH225153 3.863 6.694 4.726 0.2708 0.0889 -0.3029 22860TIP3 H125154 3.834 6.632 4.792 1.5186 0.0184 0.2166 22860TIP3 H225155 3.791 6.757 4.718 0.7336 1.0955 2.3972 22861TIP3 OH225156 1.990 8.481 1.833 0.0917 -0.7688 -0.0213 22861TIP3 H125157 1.965 8.443 1.748 -0.9684 -1.2239 0.4717 22861TIP3 H225158 1.910 8.522 1.865 0.2927 -1.1950 1.0631 22862TIP3 OH225159 0.235 0.904 9.500 -0.9119 -0.0968 -0.0480 22862TIP3 H125160 0.228 0.816 9.537 -2.7679 -0.1044 -0.3206 22862TIP3 H225161 0.150 0.920 9.460 -0.8500 2.1025 0.5774 22863TIP3 OH225162 9.684 1.832 0.829 -0.6324 0.1283 0.4219 22863TIP3 H125163 9.725 1.787 0.902 1.0627 0.4462 -0.2813 22863TIP3 H225164 9.674 1.765 0.762 0.2407 0.3700 0.0266 22864TIP3 OH225165 7.836 9.659 1.256 0.2124 0.7165 0.0677 22864TIP3 H125166 7.849 9.607 1.336 1.6433 1.4278 0.3291 22864TIP3 H225167 7.907 9.633 1.198 -0.8412 0.1720 -1.0272 22865TIP3 OH225168 8.613 0.356 12.492 0.1358 0.2483 -0.4110 22865TIP3 H125169 8.568 0.439 12.509 -0.7037 -0.0556 -1.0506 22865TIP3 H225170 8.665 0.339 12.570 -1.3026 0.3453 0.5907 22866TIP3 OH225171 3.653 9.078 12.592 0.5929 0.1903 -0.1960 22866TIP3 H125172 3.743 9.081 12.624 1.0921 2.9532 -1.5834 22866TIP3 H225173 3.601 9.054 12.668 2.3291 0.3121 1.0842 22867TIP3 OH225174 4.765 4.423 1.151 0.1709 0.1777 -0.2279 22867TIP3 H125175 4.774 4.490 1.083 -0.5694 -0.9807 -1.5022 22867TIP3 H225176 4.707 4.463 1.216 -1.4082 0.3364 -1.6428 22868TIP3 OH225177 6.521 8.562 12.616 0.3275 -0.8373 -0.4535 22868TIP3 H125178 6.473 8.493 12.663 0.1256 -0.3631 0.0400 22868TIP3 H225179 6.510 8.640 12.670 -0.8916 0.0200 -1.8610 22869TIP3 OH225180 3.490 11.290 9.657 0.4089 0.2863 -0.3751 22869TIP3 H125181 3.577 11.289 9.616 1.3014 1.3345 1.3663 22869TIP3 H225182 3.507 11.285 9.751 -1.4489 0.0907 -0.0073 22870TIP3 OH225183 9.871 8.664 3.259 0.4400 0.5140 -0.8917 22870TIP3 H125184 9.887 8.672 3.353 -0.4616 0.9740 -0.7651 22870TIP3 H225185 9.865 8.570 3.243 -2.1051 0.4445 0.0226 22871TIP3 OH225186 2.851 10.304 3.278 0.1142 -0.1680 -0.6163 22871TIP3 H125187 2.763 10.283 3.249 0.2799 -1.0140 -0.5336 22871TIP3 H225188 2.857 10.399 3.269 -0.5349 -0.1835 -1.3607 22872TIP3 OH225189 4.392 5.432 1.517 0.2342 0.3350 -0.1945 22872TIP3 H125190 4.414 5.471 1.602 0.5583 -1.0589 0.3810 22872TIP3 H225191 4.315 5.481 1.488 -1.1391 -0.4608 1.8640 22873TIP3 OH225192 0.978 5.837 10.325 -0.5481 0.7448 -0.3845 22873TIP3 H125193 0.962 5.742 10.328 -1.5950 0.7620 -3.1772 22873TIP3 H225194 1.061 5.845 10.278 -1.1307 1.2427 -1.3380 22874TIP3 OH225195 3.013 9.801 3.331 -0.2586 -0.1930 0.0822 22874TIP3 H125196 3.050 9.823 3.245 0.6213 -2.7204 -0.2762 22874TIP3 H225197 3.075 9.740 3.369 -2.0894 -1.4485 1.2225 22875TIP3 OH225198 9.248 2.454 11.963 0.4842 -1.2781 -0.5977 22875TIP3 H125199 9.258 2.367 11.924 -2.3393 -1.6633 -0.6248 22875TIP3 H225200 9.199 2.503 11.898 -0.6819 -0.6421 0.7206 22876TIP3 OH225201 9.675 10.105 3.700 -0.2459 -0.0309 -0.2470 22876TIP3 H125202 9.591 10.074 3.732 0.1563 -1.2394 -0.3275 22876TIP3 H225203 9.704 10.167 3.766 -0.9077 -0.0754 0.0925 22877TIP3 OH225204 1.448 2.804 12.185 0.4059 -0.4820 -0.1803 22877TIP3 H125205 1.437 2.710 12.172 -1.0830 -0.4117 0.3521 22877TIP3 H225206 1.377 2.843 12.134 -1.3439 0.1183 2.4894 22878TIP3 OH225207 4.458 3.317 10.796 0.3483 -0.3101 -0.1416 22878TIP3 H125208 4.447 3.222 10.788 1.7970 -0.5117 0.0854 22878TIP3 H225209 4.502 3.343 10.715 3.9390 -0.5335 1.5545 22879TIP3 OH225210 6.823 7.537 11.359 0.1557 0.2522 0.1998 22879TIP3 H125211 6.736 7.574 11.369 -0.2338 -0.7557 0.6170 22879TIP3 H225212 6.818 7.450 11.398 1.0434 -0.2592 -0.7598 22880TIP3 OH225213 0.384 1.603 11.874 0.0278 0.7742 0.0212 22880TIP3 H125214 0.467 1.571 11.837 -0.7077 -2.2645 0.6886 22880TIP3 H225215 0.344 1.653 11.803 0.2083 -2.0014 -2.2045 22881TIP3 OH225216 11.398 11.773 3.008 -0.8289 -0.3297 0.1339 22881TIP3 H125217 11.423 11.789 3.099 1.5348 -1.1302 -0.2920 22881TIP3 H225218 11.459 11.826 2.957 -1.0225 -1.1498 -0.9919 22882TIP3 OH225219 8.672 2.694 11.958 0.7135 -0.0868 -0.0443 22882TIP3 H125220 8.620 2.615 11.954 0.2859 0.1802 0.2377 22882TIP3 H225221 8.634 2.751 11.891 0.7988 0.0159 -0.0061 22883TIP3 OH225222 9.201 2.594 8.646 0.4700 -0.2276 -0.2644 22883TIP3 H125223 9.160 2.656 8.585 0.2119 -0.3458 -0.2146 22883TIP3 H225224 9.127 2.544 8.682 0.7497 -1.0955 -0.8881 22884TIP3 OH225225 4.389 10.192 4.257 0.0302 -0.0366 -0.1527 22884TIP3 H125226 4.423 10.143 4.182 1.9495 -0.7439 1.1185 22884TIP3 H225227 4.314 10.141 4.287 0.4464 -0.8080 -0.4059 22885TIP3 OH225228 4.282 5.369 1.770 -0.0290 -0.3275 0.5816 22885TIP3 H125229 4.204 5.403 1.726 -0.3806 1.3420 2.3504 22885TIP3 H225230 4.282 5.412 1.856 3.4121 0.5684 0.2938 22886TIP3 OH225231 1.903 0.449 0.294 -0.2398 0.1935 0.1498 22886TIP3 H125232 1.852 0.400 0.358 0.1493 -0.0306 0.2958 22886TIP3 H225233 1.921 0.533 0.337 1.2511 -0.4807 0.9572 22887TIP3 OH225234 5.423 5.552 4.447 0.4791 0.2176 0.2337 22887TIP3 H125235 5.453 5.534 4.536 -0.4642 0.6055 0.6432 22887TIP3 H225236 5.339 5.507 4.440 0.8055 -0.2898 -0.6609 22888TIP3 OH225237 7.233 9.999 10.847 0.4426 -0.3438 -0.3256 22888TIP3 H125238 7.209 9.957 10.764 0.9146 -0.8899 -0.1961 22888TIP3 H225239 7.251 9.925 10.906 -1.2784 0.0022 0.6998 22889TIP3 OH225240 0.046 2.275 3.517 0.0091 0.0352 -0.4310 22889TIP3 H125241 -0.007 2.297 3.441 -3.1523 0.4821 1.7275 22889TIP3 H225242 0.065 2.360 3.558 0.1025 -0.3075 0.2434 22890TIP3 OH225243 5.730 8.312 2.224 0.3526 -0.0150 0.0940 22890TIP3 H125244 5.790 8.253 2.178 1.2075 0.2586 0.8357 22890TIP3 H225245 5.694 8.368 2.155 0.3572 -0.6840 -0.4627 22891TIP3 OH225246 1.049 1.930 10.393 -0.2045 -0.1678 0.4799 22891TIP3 H125247 1.136 1.957 10.364 -0.4577 0.0369 -0.1037 22891TIP3 H225248 1.003 2.012 10.412 -0.7691 -0.1791 -0.6964 22892TIP3 OH225249 6.270 2.376 9.869 -0.2807 0.3378 0.1270 22892TIP3 H125250 6.236 2.344 9.953 -0.8765 0.4639 -0.0613 22892TIP3 H225251 6.257 2.302 9.809 -1.2765 0.7722 -0.2111 22893TIP3 OH225252 7.452 8.107 0.226 -0.5058 0.0365 0.1830 22893TIP3 H125253 7.543 8.080 0.240 -0.8239 -1.9511 -1.2645 22893TIP3 H225254 7.401 8.026 0.232 -2.1746 1.0798 0.7479 22894TIP3 OH225255 6.064 6.099 9.308 0.0462 -0.0174 0.0944 22894TIP3 H125256 6.047 6.134 9.221 -1.0893 -1.2614 -0.2269 22894TIP3 H225257 6.152 6.129 9.330 0.0738 0.8951 -1.1785 22895TIP3 OH225258 6.676 3.126 12.903 0.8641 0.1954 0.2598 22895TIP3 H125259 6.682 3.124 12.998 0.4223 -3.0072 0.3267 22895TIP3 H225260 6.747 3.069 12.873 0.8506 0.9523 -1.3404 22896TIP3 OH225261 8.859 6.812 11.686 0.3092 0.5578 -0.0834 22896TIP3 H125262 8.865 6.907 11.678 -0.4173 0.6318 0.2024 22896TIP3 H225263 8.945 6.786 11.720 1.2236 0.8858 -2.0190 22897TIP3 OH225264 7.551 10.799 0.096 -0.1859 0.2009 -0.7634 22897TIP3 H125265 7.557 10.737 0.169 0.5841 1.1045 -0.0173 22897TIP3 H225266 7.601 10.758 0.026 2.3958 0.9576 0.5035 22898TIP3 OH225267 7.931 1.618 1.535 0.3893 0.0797 -0.7512 22898TIP3 H125268 7.919 1.567 1.615 0.4833 -0.4780 -1.0861 22898TIP3 H225269 8.025 1.615 1.518 0.5185 1.1157 -0.2935 22899TIP3 OH225270 4.208 4.449 2.532 0.6294 0.2191 0.0554 22899TIP3 H125271 4.172 4.398 2.459 1.3672 -0.5207 0.1867 22899TIP3 H225272 4.286 4.400 2.558 1.1200 1.2005 0.4718 22900TIP3 OH225273 8.392 9.774 2.248 -0.0692 -0.2454 0.3399 22900TIP3 H125274 8.429 9.848 2.297 1.5567 -1.5130 1.1202 22900TIP3 H225275 8.318 9.745 2.301 0.4908 -0.3802 1.0700 22901TIP3 OH225276 0.269 4.628 12.779 0.0834 -0.4222 -0.0292 22901TIP3 H125277 0.257 4.659 12.689 -0.6028 1.3963 0.6521 22901TIP3 H225278 0.362 4.642 12.797 0.0569 -0.0351 -0.1852 22902TIP3 OH225279 3.963 0.306 4.531 -0.1631 -0.1437 -0.1961 22902TIP3 H125280 3.915 0.259 4.598 -1.0947 -0.4451 -1.0523 22902TIP3 H225281 3.952 0.254 4.451 -0.5749 1.0958 -0.9871 22903TIP3 OH225282 9.114 8.554 2.772 -0.4656 -0.0915 0.2071 22903TIP3 H125283 9.080 8.588 2.855 -0.4952 -1.3089 0.7067 22903TIP3 H225284 9.037 8.520 2.727 -0.0783 -2.1891 1.0241 22904TIP3 OH225285 5.380 2.568 0.496 0.1908 0.4454 0.0832 22904TIP3 H125286 5.385 2.475 0.520 1.2256 0.7039 0.9226 22904TIP3 H225287 5.377 2.567 0.400 -0.4870 -0.4763 0.1009 22905TIP3 OH225288 9.908 2.761 11.681 1.0395 -0.4244 -0.0399 22905TIP3 H125289 9.954 2.679 11.666 -0.1221 -0.8082 -1.7858 22905TIP3 H225290 9.874 2.786 11.595 0.5315 1.3797 0.6294 22906TIP3 OH225291 8.293 7.362 3.664 -0.1217 -0.1658 0.6303 22906TIP3 H125292 8.232 7.430 3.692 -0.1232 -0.5644 1.6429 22906TIP3 H225293 8.240 7.282 3.664 0.4749 -0.6025 1.9844 22907TIP3 OH225294 7.553 7.442 2.605 0.3661 -0.2356 -0.5164 22907TIP3 H125295 7.581 7.369 2.550 -0.6184 -1.6852 0.8453 22907TIP3 H225296 7.497 7.495 2.547 0.7580 -0.7697 -1.4040 22908TIP3 OH225297 5.130 11.620 12.279 0.4296 -0.1679 0.1932 22908TIP3 H125298 5.107 11.712 12.270 0.1540 -0.1356 1.0551 22908TIP3 H225299 5.050 11.573 12.254 0.1770 -0.1280 0.8976 22909TIP3 OH225300 0.396 2.603 9.203 0.4033 0.0297 0.4899 22909TIP3 H125301 0.314 2.594 9.253 -0.6250 2.2039 -0.6668 22909TIP3 H225302 0.447 2.668 9.252 0.4030 0.4392 -0.0497 22910TIP3 OH225303 6.532 5.042 12.093 0.7381 0.1854 -0.7339 22910TIP3 H125304 6.506 4.952 12.113 -0.5703 0.6095 -0.4048 22910TIP3 H225305 6.492 5.061 12.008 -3.3430 2.0006 1.2919 22911TIP3 OH225306 9.023 10.562 0.045 -0.0981 0.5920 -0.0778 22911TIP3 H125307 9.082 10.592 -0.024 0.3214 1.4433 0.6346 22911TIP3 H225308 9.078 10.510 0.103 -0.0726 1.2437 0.4933 22912TIP3 OH225309 8.648 7.526 0.033 0.2751 0.0222 0.1750 22912TIP3 H125310 8.630 7.504 -0.058 -0.8687 0.7425 0.2115 22912TIP3 H225311 8.666 7.619 0.033 1.9708 -0.2744 0.4678 22913TIP3 OH225312 8.903 9.943 9.606 -0.2667 -0.3701 -0.5352 22913TIP3 H125313 8.895 9.908 9.694 1.5763 -2.0227 -0.9410 22913TIP3 H225314 8.972 10.009 9.613 -2.1787 1.7079 -0.2203 22914TIP3 OH225315 11.671 10.945 12.697 -0.3862 -0.0246 -0.3851 22914TIP3 H125316 11.597 10.948 12.636 -0.0762 -0.8163 -0.8182 22914TIP3 H225317 11.744 10.983 12.649 -0.5331 0.8598 0.0833 22915TIP3 OH225318 8.454 5.704 12.535 -0.2195 0.5895 -0.4458 22915TIP3 H125319 8.484 5.751 12.457 1.6547 0.2026 -0.0180 22915TIP3 H225320 8.363 5.680 12.515 0.4349 -0.2185 -2.8769 22916TIP3 OH225321 5.748 5.451 2.900 0.3995 0.0038 0.1179 22916TIP3 H125322 5.830 5.484 2.865 0.1069 -0.0664 -0.6424 22916TIP3 H225323 5.680 5.502 2.856 0.0437 0.4774 1.1816 22917TIP3 OH225324 9.690 6.271 9.539 0.1201 0.1496 -0.4201 22917TIP3 H125325 9.778 6.306 9.545 -0.1597 1.1760 -1.7375 22917TIP3 H225326 9.682 6.241 9.448 -0.4236 -1.2502 0.0563 22918TIP3 OH225327 1.043 6.091 4.011 0.7990 -0.1111 -0.1630 22918TIP3 H125328 1.010 6.054 3.929 0.5135 -0.4283 0.0951 22918TIP3 H225329 1.139 6.091 4.001 0.7302 2.1280 -1.5052 22919TIP3 OH225330 4.994 6.559 3.680 0.2370 0.4016 0.3409 22919TIP3 H125331 4.975 6.465 3.679 -0.2437 0.4239 2.2927 22919TIP3 H225332 4.940 6.595 3.610 0.6816 -0.7981 -0.6629 22920TIP3 OH225333 10.312 10.556 1.275 -0.4476 0.2162 0.7095 22920TIP3 H125334 10.344 10.479 1.228 -1.5957 -0.7568 1.4632 22920TIP3 H225335 10.377 10.570 1.344 0.6124 0.9273 -0.3894 22921TIP3 OH225336 10.031 4.354 0.703 0.3922 -0.2699 -0.1803 22921TIP3 H125337 9.999 4.440 0.729 1.4686 0.8778 -2.3477 22921TIP3 H225338 9.968 4.293 0.739 -2.7379 1.6630 -1.9003 22922TIP3 OH225339 4.388 6.664 0.071 0.3137 0.4221 -0.0560 22922TIP3 H125340 4.314 6.633 0.122 0.2648 -0.0797 -0.4190 22922TIP3 H225341 4.386 6.759 0.081 -0.5991 0.4453 -0.3590 22923TIP3 OH225342 3.792 10.824 3.217 -0.1009 0.2037 0.0558 22923TIP3 H125343 3.777 10.868 3.301 0.6279 -0.2157 0.4082 22923TIP3 H225344 3.710 10.777 3.200 -0.8005 1.4526 -0.1988 22924TIP3 OH225345 1.530 6.532 0.980 0.2180 0.4242 -0.3689 22924TIP3 H125346 1.622 6.504 0.978 0.0562 -0.1389 -0.0599 22924TIP3 H225347 1.535 6.626 0.996 0.7033 -0.0594 3.0124 22925TIP3 OH225348 10.300 4.943 11.075 0.3984 0.5042 0.1180 22925TIP3 H125349 10.360 4.918 11.146 -2.0390 0.5466 2.3406 22925TIP3 H225350 10.327 5.031 11.050 3.4238 -0.7360 -1.4978 22926TIP3 OH225351 1.962 2.061 9.566 0.2876 0.2262 0.7555 22926TIP3 H125352 1.912 2.139 9.540 -0.2014 0.1285 1.3776 22926TIP3 H225353 2.052 2.081 9.540 -0.0659 0.4009 -0.4043 22927TIP3 OH225354 9.779 2.953 10.239 0.1521 -0.3964 0.3010 22927TIP3 H125355 9.819 2.878 10.282 -0.1104 -0.5391 0.2933 22927TIP3 H225356 9.833 3.028 10.267 2.0465 -0.8900 -1.7239 22928TIP3 OH225357 1.222 3.623 12.842 -0.3479 0.3156 0.7359 22928TIP3 H125358 1.312 3.622 12.808 -0.2264 0.1468 1.0622 22928TIP3 H225359 1.222 3.691 12.908 -0.1163 -0.5464 1.6499 22929TIP3 OH225360 6.666 7.685 9.033 -0.0263 0.1492 0.5340 22929TIP3 H125361 6.756 7.691 9.064 1.0862 0.1074 -2.3558 22929TIP3 H225362 6.671 7.708 8.940 -3.0985 0.6558 0.3806 22930TIP3 OH225363 10.522 1.788 12.025 -0.1978 -0.1882 -0.6359 22930TIP3 H125364 10.442 1.840 12.031 -0.5210 -0.6728 -0.6683 22930TIP3 H225365 10.494 1.707 11.983 0.7363 0.5187 -2.7427 22931TIP3 OH225366 6.831 11.778 3.281 0.2388 0.2213 -0.2172 22931TIP3 H125367 6.925 11.756 3.285 -0.0450 -1.2034 -0.6292 22931TIP3 H225368 6.798 11.757 3.368 0.3041 0.7590 -0.0610 22932TIP3 OH225369 0.909 6.439 12.264 -0.0800 -0.3252 -0.3827 22932TIP3 H125370 0.829 6.399 12.230 0.1639 -0.2257 -1.1111 22932TIP3 H225371 0.921 6.517 12.209 0.7117 -0.5441 -0.5374 22933TIP3 OH225372 8.826 10.921 9.429 0.2733 -0.2917 0.2121 22933TIP3 H125373 8.913 10.945 9.396 -0.7636 1.4225 -1.4889 22933TIP3 H225374 8.799 10.847 9.375 1.6043 -2.5853 2.4367 22934TIP3 OH225375 6.965 0.662 11.083 -0.5806 -0.0029 -0.3725 22934TIP3 H125376 6.937 0.601 11.015 -0.6344 -0.5422 0.1298 22934TIP3 H225377 7.059 0.648 11.090 -0.8001 -1.0884 0.7543 22935TIP3 OH225378 1.641 6.959 2.370 -0.3212 -0.4634 -1.2232 22935TIP3 H125379 1.656 6.907 2.448 1.2971 0.2309 -1.0367 22935TIP3 H225380 1.550 6.988 2.378 -0.6077 -1.5459 -0.3132 22936TIP3 OH225381 6.373 9.545 10.531 0.5480 -0.1965 -0.0549 22936TIP3 H125382 6.416 9.474 10.484 -0.0059 0.1386 -1.0956 22936TIP3 H225383 6.374 9.618 10.470 1.1942 0.7304 1.0362 22937TIP3 OH225384 7.334 5.870 10.966 -0.3836 -0.4486 0.4948 22937TIP3 H125385 7.428 5.855 10.958 -0.2431 0.5987 0.0337 22937TIP3 H225386 7.302 5.871 10.875 -0.8752 -0.9357 0.6497 22938TIP3 OH225387 7.427 1.224 10.254 -0.1361 -0.2078 -0.0645 22938TIP3 H125388 7.336 1.251 10.264 0.1337 0.6252 0.1500 22938TIP3 H225389 7.444 1.232 10.160 -0.5796 -1.3366 -0.2520 22939TIP3 OH225390 2.282 0.776 11.645 -0.3592 0.0909 -0.1614 22939TIP3 H125391 2.305 0.684 11.657 1.1549 0.5195 0.5202 22939TIP3 H225392 2.349 0.824 11.694 -0.9855 1.5736 -0.6878 22940TIP3 OH225393 7.688 7.598 8.623 0.1162 -0.5330 -0.1944 22940TIP3 H125394 7.644 7.678 8.653 -1.1550 -0.8344 -1.1271 22940TIP3 H225395 7.780 7.623 8.615 -0.2811 0.9271 -0.6822 22941TIP3 OH225396 4.902 11.495 12.231 0.6735 0.1069 0.6488 22941TIP3 H125397 4.877 11.407 12.204 -0.6266 -0.0252 2.1168 22941TIP3 H225398 4.819 11.543 12.237 1.2935 1.2343 0.5816 22942TIP3 OH225399 10.371 3.568 0.175 -0.2399 0.5231 0.3700 22942TIP3 H125400 10.429 3.496 0.150 -1.3920 -0.3480 0.1165 22942TIP3 H225401 10.371 3.626 0.099 -0.0883 0.2710 0.1767 22943TIP3 OH225402 6.979 1.339 8.329 -0.0646 0.0257 0.2029 22943TIP3 H125403 6.912 1.381 8.276 -0.0588 -2.0591 -1.5823 22943TIP3 H225404 7.062 1.366 8.290 -0.0152 -0.4279 -0.0164 22944TIP3 OH225405 0.764 8.087 1.047 0.4164 0.1276 -0.3134 22944TIP3 H125406 0.773 8.111 0.954 0.5844 -1.4798 -0.7507 22944TIP3 H225407 0.755 7.991 1.046 -0.3933 0.1593 1.2877 22945TIP3 OH225408 6.071 11.534 10.912 -0.1343 -0.6789 -0.4254 22945TIP3 H125409 6.036 11.521 11.000 -0.6780 -2.9880 -0.9160 22945TIP3 H225410 6.006 11.588 10.868 1.3420 2.7656 1.2199 22946TIP3 OH225411 11.184 0.244 2.547 0.2629 0.0708 0.0095 22946TIP3 H125412 11.195 0.178 2.615 -1.6607 0.1518 0.4642 22946TIP3 H225413 11.094 0.274 2.558 1.0667 2.7546 -0.2302 22947TIP3 OH225414 3.488 2.145 8.949 -0.3694 0.0129 0.1376 22947TIP3 H125415 3.575 2.186 8.944 -0.5586 0.4559 0.4202 22947TIP3 H225416 3.480 2.097 8.867 0.4879 -0.7302 0.4663 22948TIP3 OH225417 2.915 1.576 0.771 -0.3127 -0.1550 -0.3143 22948TIP3 H125418 2.896 1.483 0.784 -0.1186 -0.2049 -0.3832 22948TIP3 H225419 2.997 1.577 0.721 -0.0762 0.0606 0.0810 22949TIP3 OH225420 4.064 1.842 4.675 -0.0591 0.4051 -0.1986 22949TIP3 H125421 4.025 1.851 4.762 0.4483 -0.3941 0.1308 22949TIP3 H225422 4.051 1.750 4.653 -1.0096 0.8072 -1.3929 22950TIP3 OH225423 11.492 1.306 5.210 0.6113 -0.1907 0.4393 22950TIP3 H125424 11.485 1.257 5.128 1.3020 0.5052 -0.0583 22950TIP3 H225425 11.443 1.255 5.273 2.4639 -2.2579 0.3009 22951TIP3 OH225426 0.120 10.197 3.253 -0.3195 0.0003 0.9589 22951TIP3 H125427 0.070 10.268 3.214 -0.1280 -0.0872 0.5430 22951TIP3 H225428 0.090 10.192 3.344 -1.4556 -0.4012 0.5763 22952TIP3 OH225429 1.472 8.108 9.194 0.1457 -0.3090 0.1330 22952TIP3 H125430 1.412 8.182 9.205 -0.1575 -0.4283 -0.6356 22952TIP3 H225431 1.560 8.148 9.197 -0.0256 0.2141 -1.0606 22953TIP3 OH225432 0.222 1.460 12.318 -0.3526 0.1709 0.1667 22953TIP3 H125433 0.254 1.539 12.274 0.2680 0.1069 0.4908 22953TIP3 H225434 0.163 1.419 12.255 -0.1063 0.5098 -0.2851 22954TIP3 OH225435 2.704 10.074 2.281 0.3561 0.1385 0.0044 22954TIP3 H125436 2.611 10.055 2.277 0.6113 -1.2493 0.2193 22954TIP3 H225437 2.720 10.100 2.372 -0.1257 2.2926 -0.4598 22955TIP3 OH225438 2.508 9.145 2.337 -0.2479 -0.0639 -0.1188 22955TIP3 H125439 2.422 9.112 2.312 0.3210 -0.2777 -1.9642 22955TIP3 H225440 2.536 9.087 2.408 -1.3258 -0.4227 0.0327 22956TIP3 OH225441 7.670 7.750 11.871 -0.1212 -0.6971 0.0547 22956TIP3 H125442 7.605 7.808 11.831 0.3728 0.2978 0.6657 22956TIP3 H225443 7.752 7.800 11.867 0.8877 -2.3259 -1.6704 22957TIP3 OH225444 7.010 2.182 0.979 0.4161 0.1222 0.0646 22957TIP3 H125445 6.999 2.236 0.901 0.6455 -0.0478 -0.0862 22957TIP3 H225446 7.090 2.132 0.963 0.6381 0.3160 0.5455 22958TIP3 OH225447 8.234 4.481 8.531 0.5320 -0.3377 -0.3022 22958TIP3 H125448 8.317 4.473 8.485 0.5962 -0.7909 -0.1078 22958TIP3 H225449 8.168 4.474 8.463 0.5936 -1.9784 -0.2332 22959TIP3 OH225450 9.836 6.498 1.446 0.4906 0.0954 0.1375 22959TIP3 H125451 9.757 6.473 1.398 0.3334 0.3121 0.2808 22959TIP3 H225452 9.904 6.439 1.414 0.5242 0.6043 -0.7682 22960TIP3 OH225453 8.427 8.133 3.013 -0.1486 0.1128 0.1518 22960TIP3 H125454 8.506 8.187 3.010 -0.8289 1.1357 -1.8965 22960TIP3 H225455 8.359 8.189 2.975 -1.3447 -1.5055 -0.2151 22961TIP3 OH225456 5.989 5.736 12.454 0.1387 0.1693 0.4539 22961TIP3 H125457 6.004 5.828 12.476 0.4877 0.3887 -0.6726 22961TIP3 H225458 5.979 5.693 12.539 1.2973 1.0286 1.0516 22962TIP3 OH225459 3.446 5.364 2.768 -0.1662 0.0380 0.1672 22962TIP3 H125460 3.520 5.354 2.828 -0.7019 -1.3297 0.6292 22962TIP3 H225461 3.476 5.326 2.686 -0.1472 0.0545 0.1665 22963TIP3 OH225462 1.019 2.036 2.749 0.0491 -0.2188 0.0450 22963TIP3 H125463 1.017 2.079 2.664 -0.6927 -0.2742 0.0283 22963TIP3 H225464 1.077 2.090 2.802 -0.7158 0.7151 -0.0302 22964TIP3 OH225465 10.416 6.587 7.334 -0.1462 -0.8228 -0.4900 22964TIP3 H125466 10.435 6.497 7.308 0.6402 -1.0471 0.7924 22964TIP3 H225467 10.466 6.600 7.415 -2.2730 -0.0977 0.7949 22965TIP3 OH225468 3.132 0.377 10.619 -0.7290 0.1441 0.0228 22965TIP3 H125469 3.222 0.409 10.614 -0.7895 0.1335 -2.6922 22965TIP3 H225470 3.140 0.285 10.642 -0.0914 0.3109 0.4881 22966TIP3 OH225471 6.893 3.540 2.408 0.3721 0.0486 -0.7169 22966TIP3 H125472 6.864 3.519 2.497 0.5324 -1.6825 -1.0447 22966TIP3 H225473 6.828 3.499 2.351 0.4538 0.8624 -1.4185 22967TIP3 OH225474 8.834 10.199 8.065 -0.4891 0.0692 -0.5650 22967TIP3 H125475 8.845 10.294 8.056 1.5194 0.1216 1.4683 22967TIP3 H225476 8.855 10.181 8.157 1.8839 -2.6424 -1.4828 22968TIP3 OH225477 2.501 2.318 3.386 0.5979 -0.1294 0.2253 22968TIP3 H125478 2.453 2.371 3.449 -3.1786 -0.8726 -1.7234 22968TIP3 H225479 2.524 2.380 3.316 -2.2258 -0.5537 -1.2076 22969TIP3 OH225480 2.315 10.465 11.650 -0.2186 -0.3487 0.3629 22969TIP3 H125481 2.254 10.514 11.704 0.6966 1.2741 -0.0056 22969TIP3 H225482 2.325 10.381 11.695 -1.2907 0.0626 1.4133 22970TIP3 OH225483 3.526 1.664 9.055 -0.4316 0.1674 0.1344 22970TIP3 H125484 3.601 1.642 8.999 1.6460 1.7755 2.0749 22970TIP3 H225485 3.513 1.585 9.108 -0.8740 -0.5128 -0.9520 22971TIP3 OH225486 3.488 9.312 0.189 0.5518 -0.1450 0.7089 22971TIP3 H125487 3.556 9.336 0.126 -0.0750 -0.2497 -0.0223 22971TIP3 H225488 3.510 9.362 0.268 0.8932 0.6266 0.1430 22972TIP3 OH225489 8.818 0.608 9.161 -0.6506 -0.4230 -0.3319 22972TIP3 H125490 8.740 0.663 9.149 -1.4626 -1.6122 -0.7306 22972TIP3 H225491 8.880 0.638 9.095 -1.7332 -1.0841 -1.7112 22973TIP3 OH225492 5.371 3.303 11.213 0.2898 0.4679 -0.0385 22973TIP3 H125493 5.433 3.236 11.240 0.1925 -0.1102 -1.1939 22973TIP3 H225494 5.423 3.363 11.158 0.1883 0.8909 0.3166 22974TIP3 OH225495 0.114 3.792 3.510 -0.2268 0.1036 0.0581 22974TIP3 H125496 0.115 3.842 3.592 -1.1355 0.2082 0.0169 22974TIP3 H225497 0.090 3.855 3.443 0.2406 -0.0438 -0.2486 22975TIP3 OH225498 5.949 3.863 5.043 0.2268 0.4056 0.2344 22975TIP3 H125499 5.958 3.951 5.007 0.7037 -0.0373 -0.7911 22975TIP3 H225500 5.856 3.857 5.067 0.4253 1.5452 1.3468 22976TIP3 OH225501 11.433 10.537 10.001 0.2014 -0.2695 0.1832 22976TIP3 H125502 11.366 10.597 10.033 -0.5521 -1.1531 0.3102 22976TIP3 H225503 11.516 10.580 10.022 -0.2879 -0.1413 1.9830 22977TIP3 OH225504 10.095 0.952 3.540 0.7536 0.0112 -0.3097 22977TIP3 H125505 10.035 0.877 3.542 -0.3015 0.7944 -1.5976 22977TIP3 H225506 10.054 1.017 3.598 -0.5828 1.1880 -2.4662 22978TIP3 OH225507 5.132 7.415 12.907 0.7157 0.4105 -0.0758 22978TIP3 H125508 5.070 7.473 12.862 0.8590 1.7891 1.4459 22978TIP3 H225509 5.132 7.445 12.998 2.7462 -0.3256 0.2135 22979TIP3 OH225510 5.391 6.768 2.577 0.8918 -0.1948 -0.1432 22979TIP3 H125511 5.363 6.811 2.496 1.8936 1.1986 0.2091 22979TIP3 H225512 5.327 6.798 2.642 0.9545 -0.1203 -0.1165 22980TIP3 OH225513 0.365 4.097 2.971 0.2369 0.1069 -0.5442 22980TIP3 H125514 0.398 4.104 3.060 2.2635 0.4481 -1.2695 22980TIP3 H225515 0.278 4.057 2.980 -0.2542 1.5268 1.6660 22981TIP3 OH225516 1.941 10.264 2.797 -0.3864 -0.3688 0.1587 22981TIP3 H125517 1.873 10.251 2.863 -0.4871 -2.0046 -0.2309 22981TIP3 H225518 1.895 10.260 2.713 0.1521 -1.4394 -0.1096 22982TIP3 OH225519 1.231 2.804 12.684 0.3893 -0.3681 -0.2473 22982TIP3 H125520 1.295 2.771 12.621 -0.5637 1.4344 -2.2813 22982TIP3 H225521 1.283 2.828 12.761 1.6643 -2.0248 -0.5247 22983TIP3 OH225522 5.231 8.735 1.570 0.4568 -0.3022 -0.7397 22983TIP3 H125523 5.242 8.647 1.606 -0.4979 0.0275 0.4349 22983TIP3 H225524 5.308 8.783 1.603 0.6335 -0.5244 -0.8252 22984TIP3 OH225525 0.333 1.086 9.332 -0.5899 0.0630 0.3174 22984TIP3 H125526 0.291 1.057 9.413 0.5040 0.2848 0.9901 22984TIP3 H225527 0.375 1.169 9.356 -0.0542 0.0116 -0.4124 22985TIP3 OH225528 1.773 3.689 4.189 0.3985 -0.0013 0.0305 22985TIP3 H125529 1.856 3.683 4.237 -0.0885 -0.4775 0.8136 22985TIP3 H225530 1.705 3.688 4.256 -0.3039 -0.8078 -0.6716 22986TIP3 OH225531 5.153 2.802 4.453 -0.4662 0.0442 0.1272 22986TIP3 H125532 5.202 2.880 4.478 -0.9887 0.1526 0.8595 22986TIP3 H225533 5.074 2.837 4.411 -0.8190 -0.0731 0.6788 22987TIP3 OH225534 3.726 9.828 2.953 0.3131 0.8223 -0.5228 22987TIP3 H125535 3.689 9.862 2.872 -1.4834 2.0451 0.7282 22987TIP3 H225536 3.689 9.884 3.022 1.0137 -0.7449 1.2251 22988TIP3 OH225537 7.636 1.759 9.209 -0.1810 -0.0065 -0.1840 22988TIP3 H125538 7.620 1.845 9.169 -0.0341 0.5052 0.8055 22988TIP3 H225539 7.567 1.703 9.174 -1.1536 0.8923 0.2233 22989TIP3 OH225540 3.284 6.215 4.412 0.3331 -0.2276 -0.2314 22989TIP3 H125541 3.325 6.298 4.386 -0.6736 -0.0264 -1.2530 22989TIP3 H225542 3.252 6.230 4.501 0.6930 0.2762 -0.1851 22990TIP3 OH225543 1.388 3.831 3.117 0.1601 0.4918 0.5656 22990TIP3 H125544 1.369 3.855 3.026 -0.2397 -1.5856 0.0479 22990TIP3 H225545 1.370 3.911 3.167 0.4363 1.7015 -1.1645 22991TIP3 OH225546 5.022 6.059 10.306 0.0657 0.0756 -0.2791 22991TIP3 H125547 5.049 6.144 10.271 -0.3905 -0.2309 -1.4164 22991TIP3 H225548 4.940 6.078 10.352 0.6985 0.4921 0.7027 22992TIP3 OH225549 5.272 0.185 8.979 -0.1690 0.2782 0.3834 22992TIP3 H125550 5.184 0.194 8.941 -0.8524 -1.9017 1.2583 22992TIP3 H225551 5.262 0.208 9.071 -0.1638 -1.1544 0.7752 22993TIP3 OH225552 4.021 6.381 3.965 -0.5560 0.1447 -0.1076 22993TIP3 H125553 3.964 6.308 3.943 0.0027 -0.1857 -0.4825 22993TIP3 H225554 4.010 6.392 4.059 -1.0859 -0.0428 -0.1451 22994TIP3 OH225555 9.055 3.894 3.318 0.6203 0.1852 0.4326 22994TIP3 H125556 9.018 3.968 3.271 -0.6455 0.2065 1.4156 22994TIP3 H225557 9.079 3.930 3.404 -2.1454 -0.9278 1.8114 22995TIP3 OH225558 7.211 1.797 4.566 -0.3790 -0.1577 -0.1587 22995TIP3 H125559 7.131 1.759 4.601 0.1029 -0.5619 0.5207 22995TIP3 H225560 7.281 1.762 4.621 0.1189 1.4880 0.3071 22996TIP3 OH225561 3.420 0.106 0.038 -0.1347 -0.2233 0.1222 22996TIP3 H125562 3.490 0.169 0.022 1.1108 -1.7924 -1.0393 22996TIP3 H225563 3.339 0.157 0.034 0.8678 1.4518 0.3540 22997TIP3 OH225564 10.623 10.861 12.145 0.2559 0.0353 0.3209 22997TIP3 H125565 10.708 10.839 12.106 0.2322 0.5605 -0.0393 22997TIP3 H225566 10.644 10.925 12.213 0.2648 -0.6612 0.9901 22998TIP3 OH225567 0.627 8.365 3.104 0.4173 0.5625 0.0453 22998TIP3 H125568 0.599 8.335 3.018 2.6967 0.7567 -0.8245 22998TIP3 H225569 0.647 8.284 3.152 0.5610 0.4839 -0.1431 22999TIP3 OH225570 9.943 9.076 1.334 0.0571 0.0793 0.7810 22999TIP3 H125571 10.038 9.067 1.331 0.0603 0.3842 -0.5241 22999TIP3 H225572 9.925 9.160 1.291 -0.9066 -0.8825 -0.7822 23000TIP3 OH225573 3.367 9.591 10.794 -0.3179 -0.6805 0.2313 23000TIP3 H125574 3.350 9.549 10.710 1.4419 0.4970 -0.7601 23000TIP3 H225575 3.321 9.675 10.789 -0.0682 -0.5338 0.3764 23001TIP3 OH225576 9.010 0.544 3.333 0.9615 0.6843 -0.5504 23001TIP3 H125577 8.971 0.617 3.381 0.2895 -0.5650 0.8954 23001TIP3 H225578 9.036 0.482 3.401 -0.4468 -1.3863 -1.7853 23002TIP3 OH225579 3.650 7.518 11.202 -0.1240 -0.8175 0.3343 23002TIP3 H125580 3.588 7.452 11.234 0.2258 -0.8041 1.0744 23002TIP3 H225581 3.638 7.592 11.262 -0.6833 -0.1054 -0.6287 23003TIP3 OH225582 7.575 4.494 11.120 0.0016 -0.4326 -0.4704 23003TIP3 H125583 7.579 4.408 11.163 -3.6128 -0.4062 0.1984 23003TIP3 H225584 7.530 4.477 11.037 -0.4776 0.7332 -0.4662 23004TIP3 OH225585 3.738 0.891 3.320 0.5045 0.6370 0.0296 23004TIP3 H125586 3.792 0.815 3.302 1.0265 0.5078 1.9512 23004TIP3 H225587 3.768 0.923 3.405 -1.2583 1.6060 0.3420 23005TIP3 OH225588 8.857 2.408 12.777 -0.2512 0.0009 -0.0779 23005TIP3 H125589 8.891 2.494 12.753 -3.0327 1.0978 -0.4771 23005TIP3 H225590 8.886 2.395 12.868 2.4888 0.0350 -0.8687 23006TIP3 OH225591 8.793 8.769 0.414 -0.3049 0.8108 -0.4527 23006TIP3 H125592 8.716 8.744 0.363 -0.0655 -1.3935 0.1549 23006TIP3 H225593 8.863 8.776 0.349 -0.2985 -0.6023 -0.6202 23007TIP3 OH225594 1.322 7.882 1.416 0.8344 0.0300 -0.1598 23007TIP3 H125595 1.321 7.789 1.398 1.2773 0.0348 -0.2063 23007TIP3 H225596 1.408 7.899 1.454 0.9305 0.5028 -0.5844 23008TIP3 OH225597 5.843 9.041 2.204 -0.0758 0.7233 -0.2281 23008TIP3 H125598 5.804 8.964 2.245 0.7906 -0.0027 -0.7294 23008TIP3 H225599 5.881 9.089 2.278 0.5584 -0.0365 -0.0401 23009TIP3 OH225600 6.419 8.026 8.892 -0.5946 -0.0844 0.2281 23009TIP3 H125601 6.325 8.012 8.885 -0.4545 -0.8458 -0.2874 23009TIP3 H225602 6.452 8.011 8.804 0.4294 -3.3883 0.9995 23010TIP3 OH225603 0.554 7.448 12.679 -0.2551 0.5904 -0.5700 23010TIP3 H125604 0.623 7.506 12.646 -1.2509 2.9445 1.2930 23010TIP3 H225605 0.511 7.497 12.749 -0.2456 -2.9179 2.1914 23011TIP3 OH225606 4.092 5.579 0.438 1.3105 0.1781 0.0201 23011TIP3 H125607 4.007 5.570 0.394 0.7361 -0.4153 1.2002 23011TIP3 H225608 4.135 5.495 0.424 1.5303 0.3346 -0.2345 23012TIP3 OH225609 6.242 9.737 0.150 -0.1777 0.1144 1.0142 23012TIP3 H125610 6.219 9.723 0.242 1.6892 -0.5114 1.4202 23012TIP3 H225611 6.319 9.683 0.136 0.8915 1.8834 -0.3228 23013TIP3 OH225612 3.246 1.033 0.594 -0.8849 0.2497 -0.1786 23013TIP3 H125613 3.198 1.062 0.516 -2.6384 0.4333 0.9278 23013TIP3 H225614 3.209 0.947 0.614 0.9801 -0.7340 -0.6786 23014TIP3 OH225615 1.835 6.788 2.533 -0.3397 -0.5243 0.5436 23014TIP3 H125616 1.912 6.769 2.480 -0.5999 1.5371 -0.7037 23014TIP3 H225617 1.843 6.881 2.554 -2.0391 -0.4637 1.1036 23015TIP3 OH225618 2.768 2.580 1.676 0.0851 -0.7691 0.4086 23015TIP3 H125619 2.786 2.498 1.630 -0.0886 -1.5402 1.6713 23015TIP3 H225620 2.680 2.570 1.710 -0.6858 0.7313 -1.0075 23016TIP3 OH225621 5.084 7.722 8.607 -0.4953 0.4770 -1.2673 23016TIP3 H125622 5.120 7.810 8.616 0.1754 0.1587 -0.7317 23016TIP3 H225623 5.160 7.664 8.614 -1.0611 -0.1959 -0.4114 23017TIP3 OH225624 4.318 2.208 4.783 0.3255 -0.2895 -0.1439 23017TIP3 H125625 4.340 2.142 4.848 0.1095 -1.1336 -0.9108 23017TIP3 H225626 4.394 2.266 4.781 1.4503 -1.7388 -0.9704 23018TIP3 OH225627 4.427 9.244 11.512 0.2424 0.2604 0.2128 23018TIP3 H125628 4.483 9.187 11.565 0.2343 1.2691 1.3590 23018TIP3 H225629 4.488 9.305 11.471 0.1080 0.5336 0.4131 23019TIP3 OH225630 1.911 0.327 1.844 0.6301 0.2071 1.3745 23019TIP3 H125631 1.915 0.233 1.862 -0.6314 0.1075 1.2170 23019TIP3 H225632 1.898 0.367 1.930 0.2447 0.1581 1.3423 23020TIP3 OH225633 1.630 5.908 2.994 -0.1070 -0.0588 -0.0340 23020TIP3 H125634 1.585 5.907 3.079 -0.9568 -0.9596 -0.4756 23020TIP3 H225635 1.579 5.968 2.940 0.5704 0.6980 0.1431 23021TIP3 OH225636 5.888 6.119 2.080 0.6378 0.0373 -0.1654 23021TIP3 H125637 5.984 6.115 2.083 0.6361 0.6197 1.1894 23021TIP3 H225638 5.868 6.130 1.987 1.8695 -0.3525 -0.5027 23022TIP3 OH225639 10.080 1.418 12.248 -0.5565 -0.5580 -0.2434 23022TIP3 H125640 10.087 1.324 12.263 -1.8773 -0.6068 0.2159 23022TIP3 H225641 10.097 1.430 12.155 -0.1142 -1.2108 -0.2472 23023TIP3 OH225642 10.099 7.888 2.533 -0.0479 0.0230 -0.5935 23023TIP3 H125643 10.118 7.828 2.461 -0.4422 -1.7707 0.7608 23023TIP3 H225644 10.140 7.849 2.609 -0.5226 1.3668 0.3937 23024TIP3 OH225645 8.191 9.162 2.391 -0.5223 -0.0061 0.0178 23024TIP3 H125646 8.271 9.116 2.415 0.1835 0.9587 -0.4405 23024TIP3 H225647 8.145 9.175 2.474 0.0153 -0.1504 0.3413 23025TIP3 OH225648 3.036 10.257 12.582 0.3868 -0.0774 0.3097 23025TIP3 H125649 3.064 10.259 12.673 0.1872 -0.3646 0.3792 23025TIP3 H225650 3.066 10.172 12.549 -0.8512 -0.6360 0.5423 23026TIP3 OH225651 7.660 6.700 12.324 0.2274 0.1856 -0.6057 23026TIP3 H125652 7.721 6.711 12.251 1.3533 -0.4070 0.2205 23026TIP3 H225653 7.631 6.609 12.318 0.5871 0.0369 -0.1136 23027TIP3 OH225654 5.236 0.211 1.951 0.7023 0.0779 0.0061 23027TIP3 H125655 5.235 0.149 1.878 1.6064 1.0498 -0.8643 23027TIP3 H225656 5.143 0.231 1.966 0.4935 -0.2805 -0.7429 23028TIP3 OH225657 5.865 3.543 10.498 0.1173 -0.6056 0.3203 23028TIP3 H125658 5.848 3.595 10.420 1.1853 -0.8793 -0.1142 23028TIP3 H225659 5.807 3.579 10.565 1.5897 1.8970 0.3527 23029TIP3 OH225660 7.892 1.689 11.302 0.2883 -1.1348 0.5470 23029TIP3 H125661 7.932 1.611 11.338 1.3441 -0.5100 0.7837 23029TIP3 H225662 7.929 1.696 11.213 0.8235 -0.4990 0.8039 23030TIP3 OH225663 4.353 0.443 1.448 -0.1786 -0.0605 -0.2422 23030TIP3 H125664 4.303 0.399 1.380 -0.7427 0.3814 -0.1170 23030TIP3 H225665 4.292 0.506 1.487 0.7508 1.1812 -0.7457 23031TIP3 OH225666 0.389 7.343 0.312 -0.6931 0.0770 -0.3233 23031TIP3 H125667 0.370 7.265 0.365 0.0065 1.1639 1.6445 23031TIP3 H225668 0.434 7.402 0.372 2.0280 0.6199 -2.6552 23032TIP3 OH225669 8.169 7.564 1.437 0.3437 -0.4683 -0.0749 23032TIP3 H125670 8.146 7.493 1.497 -0.1196 0.1613 0.4973 23032TIP3 H225671 8.097 7.626 1.444 1.0199 0.3352 -0.1365 23033TIP3 OH225672 9.912 4.268 2.578 -0.0275 0.0995 -0.0936 23033TIP3 H125673 9.858 4.213 2.521 0.4312 0.5976 -1.0336 23033TIP3 H225674 9.883 4.357 2.559 1.0267 0.3710 -0.5375 23034TIP3 OH225675 2.432 3.562 0.102 -0.4053 -0.0600 -0.1075 23034TIP3 H125676 2.349 3.581 0.057 0.7066 0.1138 -2.2339 23034TIP3 H225677 2.495 3.621 0.061 0.5222 0.9999 2.5987 23035TIP3 OH225678 10.845 5.212 3.562 0.2200 0.4256 -0.3559 23035TIP3 H125679 10.869 5.276 3.629 -0.1253 -0.2172 0.4045 23035TIP3 H225680 10.772 5.163 3.602 1.7488 -1.7656 -0.0888 23036TIP3 OH225681 6.438 6.227 2.442 0.0215 -0.3600 0.2681 23036TIP3 H125682 6.430 6.320 2.424 2.0557 -0.5316 -2.0802 23036TIP3 H225683 6.477 6.222 2.529 0.4064 0.9948 0.1864 23037TIP3 OH225684 2.919 8.717 12.265 0.1498 0.3292 -0.4230 23037TIP3 H125685 2.833 8.750 12.289 -0.1559 0.1834 -1.2996 23037TIP3 H225686 2.905 8.624 12.246 0.2557 0.5601 -1.7234 23038TIP3 OH225687 3.439 2.999 12.847 0.1784 0.2964 0.5204 23038TIP3 H125688 3.429 2.933 12.916 4.5519 -0.0658 1.0414 23038TIP3 H225689 3.397 2.959 12.771 -1.3343 -1.0059 1.9368 23039TIP3 OH225690 0.659 1.394 3.844 -0.4539 -0.1496 -0.4264 23039TIP3 H125691 0.681 1.339 3.768 1.0753 -1.0844 0.6226 23039TIP3 H225692 0.600 1.339 3.896 0.4582 -0.5308 0.2392 23040TIP3 OH225693 7.347 7.903 4.330 -0.1100 -0.3503 -0.2603 23040TIP3 H125694 7.293 7.878 4.405 -0.1012 0.5283 0.0457 23040TIP3 H225695 7.312 7.852 4.257 -1.9458 0.8673 -0.2747 23041TIP3 OH225696 9.735 4.655 2.304 0.1149 -0.0105 -0.4154 23041TIP3 H125697 9.796 4.710 2.255 -0.6334 1.8577 0.6299 23041TIP3 H225698 9.652 4.665 2.257 0.3741 -1.8251 -1.3186 23042TIP3 OH225699 6.043 3.158 0.567 0.0019 -0.1209 0.6539 23042TIP3 H125700 6.096 3.234 0.592 -1.1168 0.8964 0.0346 23042TIP3 H225701 6.033 3.108 0.648 1.7366 -0.2703 0.8218 23043TIP3 OH225702 2.927 6.935 11.299 0.4039 0.3774 0.0276 23043TIP3 H125703 2.889 7.001 11.241 -0.5007 -0.3069 -0.1731 23043TIP3 H225704 2.990 6.888 11.243 -0.6912 -0.4827 -0.5097 23044TIP3 OH225705 9.936 1.870 1.148 -0.6205 -0.3483 -1.1148 23044TIP3 H125706 9.852 1.882 1.192 -2.3247 0.8608 -4.3800 23044TIP3 H225707 9.938 1.778 1.124 -1.7319 -0.0941 -2.2596 23045TIP3 OH225708 10.684 4.692 10.625 -0.0887 0.2000 0.1736 23045TIP3 H125709 10.635 4.655 10.697 0.7041 -1.1021 0.0823 23045TIP3 H225710 10.654 4.782 10.618 -1.5446 -0.2132 0.8928 23046TIP3 OH225711 11.650 0.488 11.712 -0.1974 0.6650 0.2885 23046TIP3 H125712 11.612 0.548 11.777 -0.7344 3.8945 -2.6785 23046TIP3 H225713 11.731 0.532 11.685 -1.0112 0.5883 -2.5829 23047TIP3 OH225714 9.499 6.749 0.874 -0.0157 -0.7404 0.2238 23047TIP3 H125715 9.501 6.701 0.957 0.9640 -0.6269 0.2798 23047TIP3 H225716 9.411 6.734 0.840 -0.4783 -0.6703 1.3512 23048TIP3 OH225717 3.721 10.581 9.291 -0.0588 0.1023 0.2460 23048TIP3 H125718 3.787 10.512 9.295 1.3351 1.3612 0.1194 23048TIP3 H225719 3.667 10.567 9.369 -0.3028 -1.5711 -0.1941 23049TIP3 OH225720 5.467 8.285 10.481 1.2779 -0.3218 0.0418 23049TIP3 H125721 5.525 8.342 10.531 0.2981 1.8710 -1.1620 23049TIP3 H225722 5.389 8.276 10.535 0.7914 0.8811 -0.4104 23050TIP3 OH225723 8.648 4.755 8.934 0.6332 0.0445 -0.2668 23050TIP3 H125724 8.692 4.822 8.987 -0.0657 -0.1578 0.5896 23050TIP3 H225725 8.567 4.797 8.905 0.0993 -0.4965 0.4374 23051TIP3 OH225726 5.039 3.399 1.014 -0.2743 -0.4037 0.2121 23051TIP3 H125727 5.029 3.491 1.040 0.1539 -0.6883 1.4812 23051TIP3 H225728 5.008 3.396 0.924 0.8284 1.2199 -0.2758 23052TIP3 OH225729 6.564 0.433 4.289 0.4063 0.2652 -0.2618 23052TIP3 H125730 6.469 0.440 4.301 -0.0555 -0.9185 -2.6890 23052TIP3 H225731 6.589 0.356 4.339 -0.4563 -1.1451 -1.9072 23053TIP3 OH225732 8.310 7.079 13.107 -0.0265 0.1017 -0.4313 23053TIP3 H125733 8.238 7.117 13.056 -0.2210 -1.6070 -1.5375 23053TIP3 H225734 8.367 7.152 13.127 -1.9135 1.4777 0.2383 23054TIP3 OH225735 3.101 7.377 8.347 -0.3798 0.4497 -0.1133 23054TIP3 H125736 3.097 7.464 8.386 0.5392 0.9388 -1.0447 23054TIP3 H225737 3.175 7.382 8.286 -0.7269 -0.7807 -0.6641 23055TIP3 OH225738 7.489 5.010 0.160 -0.5248 -0.7284 0.3444 23055TIP3 H125739 7.575 5.029 0.122 -0.7646 -0.5756 -0.1189 23055TIP3 H225740 7.495 5.043 0.250 0.3376 -1.8728 0.7330 23056TIP3 OH225741 5.326 5.589 11.223 0.2375 -0.9343 -0.6124 23056TIP3 H125742 5.258 5.578 11.290 -0.3159 1.1140 -0.7548 23056TIP3 H225743 5.403 5.616 11.272 -0.0854 0.2685 -0.7226 23057TIP3 OH225744 0.404 4.911 1.704 0.8307 -0.2027 -0.8214 23057TIP3 H125745 0.354 4.992 1.710 -0.1887 -0.8402 -0.3991 23057TIP3 H225746 0.445 4.902 1.790 -0.9140 -1.2698 -0.0523 23058TIP3 OH225747 0.207 5.915 3.377 0.4624 -0.1563 -0.0428 23058TIP3 H125748 0.207 5.825 3.410 1.9163 0.5549 2.0875 23058TIP3 H225749 0.297 5.944 3.386 0.1889 1.2917 -1.4962 23059TIP3 OH225750 7.566 7.002 13.049 0.4077 -0.4420 0.3120 23059TIP3 H125751 7.488 6.955 13.080 -0.1528 0.4744 0.3467 23059TIP3 H225752 7.601 6.947 12.980 -0.7796 -0.4714 -0.3022 23060TIP3 OH225753 2.766 1.855 11.715 0.2145 0.1857 -0.2495 23060TIP3 H125754 2.806 1.844 11.628 -1.7527 -0.9735 -1.0783 23060TIP3 H225755 2.744 1.948 11.720 0.3489 0.2618 -0.9958 23061TIP3 OH225756 9.744 9.169 13.002 0.1593 -0.1994 0.1438 23061TIP3 H125757 9.809 9.193 12.936 -0.1505 1.5748 0.4163 23061TIP3 H225758 9.668 9.139 12.951 -0.2513 1.6042 -0.3778 23062TIP3 OH225759 3.609 10.209 0.658 0.1508 -0.4388 -0.1123 23062TIP3 H125760 3.632 10.229 0.749 -0.9813 -2.1285 0.6044 23062TIP3 H225761 3.693 10.190 0.616 0.8226 1.6466 0.1981 23063TIP3 OH225762 5.199 6.921 4.356 0.5237 0.1949 -0.2104 23063TIP3 H125763 5.194 6.989 4.289 -0.5278 0.0627 -0.2721 23063TIP3 H225764 5.157 6.959 4.433 1.8111 0.3863 0.4388 23064TIP3 OH225765 1.800 11.371 0.020 -0.1500 -0.9701 0.1347 23064TIP3 H125766 1.709 11.396 0.035 0.4723 2.7723 -1.0441 23064TIP3 H225767 1.851 11.443 0.058 1.9942 0.2294 -4.2698 23065TIP3 OH225768 9.519 1.416 3.193 0.6138 -0.0925 0.1080 23065TIP3 H125769 9.509 1.327 3.228 1.8275 -0.4196 -0.3272 23065TIP3 H225770 9.527 1.403 3.099 -0.9910 0.6470 -0.1528 23066TIP3 OH225771 11.721 5.195 8.655 0.3409 0.2870 0.1766 23066TIP3 H125772 11.632 5.158 8.652 0.7865 -0.8693 0.6905 23066TIP3 H225773 11.772 5.130 8.703 0.6773 2.6536 3.3206 23067TIP3 OH225774 1.712 5.821 1.821 0.1634 0.4107 -0.4486 23067TIP3 H125775 1.773 5.755 1.855 0.4635 0.5480 -0.7125 23067TIP3 H225776 1.735 5.901 1.868 1.8604 1.0820 -2.2722 23068TIP3 OH225777 10.077 3.769 1.690 0.4034 -0.4677 0.8082 23068TIP3 H125778 10.109 3.696 1.743 0.3069 -2.0617 -1.1846 23068TIP3 H225779 10.021 3.727 1.623 -0.7834 1.5918 0.4310 23069TIP3 OH225780 5.151 5.070 0.087 0.2071 0.5207 -0.5360 23069TIP3 H125781 5.155 5.151 0.138 0.2218 0.2322 -0.0757 23069TIP3 H225782 5.058 5.055 0.072 0.2437 1.1223 -1.4315 23070TIP3 OH225783 1.993 2.001 1.321 -0.3300 -0.1129 -0.3387 23070TIP3 H125784 1.960 2.070 1.263 0.8694 -0.3317 -1.3377 23070TIP3 H225785 1.966 1.919 1.279 -1.3416 -0.2710 0.5925 23071TIP3 OH225786 0.672 0.301 3.135 0.2381 0.2788 -0.2237 23071TIP3 H125787 0.693 0.389 3.105 1.4303 -0.4415 -1.5687 23071TIP3 H225788 0.590 0.279 3.090 -1.4876 1.5745 2.0188 23072TIP3 OH225789 1.755 3.241 10.165 0.5341 0.7849 -0.4369 23072TIP3 H125790 1.710 3.161 10.193 -0.2555 1.4379 0.2531 23072TIP3 H225791 1.818 3.258 10.235 -0.5613 1.7335 0.3498 23073TIP3 OH225792 2.688 1.474 2.217 0.7899 -0.0278 -0.3607 23073TIP3 H125793 2.722 1.461 2.306 1.2977 -3.2248 -0.8746 23073TIP3 H225794 2.678 1.568 2.209 -0.2361 0.3653 3.4177 23074TIP3 OH225795 5.013 8.974 2.316 0.3417 0.0318 -0.3755 23074TIP3 H125796 4.939 8.994 2.260 1.1382 -0.4469 -1.6315 23074TIP3 H225797 5.061 8.906 2.269 0.1913 -1.5314 1.6094 23075TIP3 OH225798 3.521 2.547 8.768 0.1494 0.1833 -0.5903 23075TIP3 H125799 3.427 2.562 8.762 -0.0918 -0.5281 0.8333 23075TIP3 H225800 3.534 2.457 8.736 0.2938 0.1841 -0.5395 23076TIP3 OH225801 3.971 0.206 2.840 0.2292 0.7090 -0.2049 23076TIP3 H125802 3.954 0.264 2.915 0.6732 -0.3597 0.7484 23076TIP3 H225803 4.006 0.264 2.772 -2.3123 2.0987 -0.4441 23077TIP3 OH225804 0.819 9.607 8.845 0.3633 0.6495 -0.4149 23077TIP3 H125805 0.843 9.525 8.800 -2.2398 -0.0237 -0.8055 23077TIP3 H225806 0.878 9.612 8.919 1.3505 -0.9976 -1.0215 23078TIP3 OH225807 3.316 0.669 3.061 0.3776 -0.5536 -0.4756 23078TIP3 H125808 3.338 0.735 3.126 -0.5065 0.8868 -1.5837 23078TIP3 H225809 3.394 0.662 3.006 0.2441 0.0695 -0.7504 23079TIP3 OH225810 1.957 8.593 9.361 -0.8549 0.1569 0.2346 23079TIP3 H125811 2.009 8.571 9.438 -1.4909 0.8117 0.8726 23079TIP3 H225812 1.899 8.664 9.391 0.3367 1.9220 -1.4186 23080TIP3 OH225813 11.623 5.010 2.332 0.9005 0.2973 0.2637 23080TIP3 H125814 11.645 5.078 2.395 0.3477 -0.4170 1.2504 23080TIP3 H225815 11.546 5.043 2.286 0.5310 0.2882 0.8586 23081TIP3 OH225816 0.967 8.909 2.159 -0.0966 -0.6957 -0.2893 23081TIP3 H125817 0.994 8.843 2.224 -0.0758 -1.2637 -0.8585 23081TIP3 H225818 1.016 8.885 2.080 -0.4482 -0.2715 -0.6377 23082TIP3 OH225819 5.673 9.295 4.297 0.2677 0.1994 -0.1729 23082TIP3 H125820 5.603 9.351 4.262 -0.8729 0.9171 2.8820 23082TIP3 H225821 5.650 9.207 4.268 -0.3312 0.7530 -1.4858 23083TIP3 OH225822 10.290 0.929 0.622 -0.3833 -0.8694 -0.2612 23083TIP3 H125823 10.370 0.876 0.613 1.5935 1.9467 -0.5771 23083TIP3 H225824 10.229 0.891 0.559 1.3649 -1.9928 -1.3658 23084TIP3 OH225825 2.255 10.737 4.205 0.6721 0.3696 -0.4884 23084TIP3 H125826 2.163 10.712 4.191 0.5133 0.7588 -0.1686 23084TIP3 H225827 2.251 10.809 4.268 1.3674 -1.3733 1.6368 23085TIP3 OH225828 11.813 8.112 3.849 0.1666 0.4457 -0.9234 23085TIP3 H125829 11.859 8.176 3.904 -0.0565 0.4927 -0.7871 23085TIP3 H225830 11.746 8.163 3.804 -1.3793 -0.0099 0.7463 23086TIP3 OH225831 11.630 8.128 2.550 0.1251 0.2316 1.1823 23086TIP3 H125832 11.689 8.074 2.497 -1.9701 -0.5934 -0.4275 23086TIP3 H225833 11.681 8.207 2.569 1.8655 -0.5790 0.1825 23087TIP3 OH225834 0.647 4.768 9.050 0.2804 -0.0356 -0.2231 23087TIP3 H125835 0.741 4.786 9.060 0.2573 -0.2119 0.3637 23087TIP3 H225836 0.643 4.703 8.979 0.4942 0.8885 -1.1028 23088TIP3 OH225837 9.465 8.321 3.548 -0.1113 -0.2294 -0.2994 23088TIP3 H125838 9.532 8.324 3.616 -0.3356 1.1865 -0.1008 23088TIP3 H225839 9.477 8.403 3.500 0.3571 -1.4123 -2.2914 23089TIP3 OH225840 3.621 10.098 13.165 0.3981 0.5716 0.0609 23089TIP3 H125841 3.639 10.188 13.137 -0.0639 1.1386 1.4914 23089TIP3 H225842 3.563 10.108 13.241 0.6346 -0.9271 0.4614 23090TIP3 OH225843 2.056 7.235 12.778 -0.2487 0.1438 0.5602 23090TIP3 H125844 2.144 7.272 12.767 -0.4115 0.7477 1.1539 23090TIP3 H225845 2.002 7.281 12.714 0.4086 -2.3692 -1.9673 23091TIP3 OH225846 3.361 4.014 4.128 -0.0399 0.3244 0.1630 23091TIP3 H125847 3.311 3.939 4.159 0.6983 -0.1788 0.1656 23091TIP3 H225848 3.330 4.087 4.182 -0.5431 -0.0406 0.3760 23092TIP3 OH225849 10.929 4.756 11.159 0.5396 0.6031 -0.2448 23092TIP3 H125850 10.916 4.800 11.075 2.1379 1.2180 -0.2008 23092TIP3 H225851 11.010 4.706 11.149 0.3979 0.1470 0.7078 23093TIP3 OH225852 6.224 2.015 12.420 0.5389 -0.1856 -0.2021 23093TIP3 H125853 6.317 1.994 12.424 0.2974 -1.1586 0.6412 23093TIP3 H225854 6.200 2.041 12.509 0.1077 0.5683 -0.5232 23094TIP3 OH225855 6.378 11.722 9.567 0.6662 -0.6499 0.2519 23094TIP3 H125856 6.452 11.701 9.510 1.9205 0.4909 1.3705 23094TIP3 H225857 6.381 11.653 9.635 0.8755 -0.4687 0.4309 23095TIP3 OH225858 8.809 8.875 4.166 -0.5657 0.2423 0.1469 23095TIP3 H125859 8.729 8.827 4.146 -0.2675 -2.0043 3.5893 23095TIP3 H225860 8.814 8.877 4.261 2.4649 2.1494 0.1128 23096TIP3 OH225861 4.814 3.990 8.601 -0.5360 -0.2851 0.4807 23096TIP3 H125862 4.883 4.044 8.562 -1.7028 1.9972 1.4523 23096TIP3 H225863 4.861 3.931 8.660 0.5694 1.9875 1.9943 23097TIP3 OH225864 0.206 7.989 1.957 0.2504 0.4697 -0.0363 23097TIP3 H125865 0.229 7.944 2.038 1.4548 -0.0422 -0.6463 23097TIP3 H225866 0.263 8.066 1.955 1.1449 -0.2027 -1.0104 23098TIP3 OH225867 9.514 2.060 0.576 0.3157 0.0432 0.1137 23098TIP3 H125868 9.540 2.075 0.667 0.6623 -0.4225 0.0936 23098TIP3 H225869 9.421 2.083 0.573 -0.2995 -2.1019 1.1201 23099TIP3 OH225870 2.285 1.389 2.294 0.6746 0.1859 0.1761 23099TIP3 H125871 2.306 1.331 2.367 -0.5013 -0.0063 0.3847 23099TIP3 H225872 2.281 1.476 2.332 1.1992 0.2457 0.1056 23100TIP3 OH225873 7.608 8.788 3.852 -0.0135 0.3718 0.5127 23100TIP3 H125874 7.643 8.855 3.909 1.1156 -0.9924 1.4650 23100TIP3 H225875 7.630 8.817 3.763 -0.4858 1.7575 0.8326 23101TIP3 OH225876 3.018 5.161 2.976 0.0769 -0.1990 0.5750 23101TIP3 H125877 3.013 5.234 2.914 -0.5085 0.3942 1.2987 23101TIP3 H225878 3.002 5.083 2.922 1.2543 0.1321 -0.3075 23102TIP3 OH225879 2.626 1.457 9.760 0.2439 0.7738 -0.6771 23102TIP3 H125880 2.614 1.469 9.666 -0.5115 0.6601 -0.6065 23102TIP3 H225881 2.645 1.364 9.771 -3.0200 -0.0032 -0.4711 23103TIP3 OH225882 4.207 10.902 11.091 -0.5726 0.1040 1.5521 23103TIP3 H125883 4.231 10.991 11.115 -0.7111 0.4253 0.5204 23103TIP3 H225884 4.112 10.900 11.093 -0.6165 0.3540 0.3003 23104TIP3 OH225885 5.381 4.341 1.532 -0.3977 0.1796 -0.0342 23104TIP3 H125886 5.325 4.317 1.605 1.0708 -0.4599 0.9351 23104TIP3 H225887 5.356 4.281 1.462 -0.9612 -0.0447 0.3548 23105TIP3 OH225888 4.552 3.678 11.183 -0.0829 -0.0706 0.0664 23105TIP3 H125889 4.480 3.724 11.227 -0.3358 -0.6546 0.2723 23105TIP3 H225890 4.596 3.746 11.133 -0.6128 0.3516 0.1579 23106TIP3 OH225891 3.554 10.089 2.367 0.0623 0.6141 -0.3662 23106TIP3 H125892 3.590 10.128 2.447 -0.4930 1.2357 -0.4033 23106TIP3 H225893 3.596 10.003 2.360 -0.6593 0.0970 1.1829 23107TIP3 OH225894 4.426 4.067 0.474 0.0984 -0.4564 -0.3923 23107TIP3 H125895 4.425 3.995 0.537 -0.0187 1.3529 1.7915 23107TIP3 H225896 4.350 4.121 0.497 0.1985 0.4320 -1.9301 23108TIP3 OH225897 4.035 3.786 3.585 -0.4044 0.0086 0.2490 23108TIP3 H125898 3.951 3.821 3.557 -0.1459 -0.1241 -0.7339 23108TIP3 H225899 4.030 3.692 3.564 -0.3051 -0.1498 0.9132 23109TIP3 OH225900 10.420 1.892 3.451 0.3091 -0.2873 0.4243 23109TIP3 H125901 10.472 1.970 3.473 0.4543 -0.2308 -0.0952 23109TIP3 H225902 10.344 1.897 3.508 -0.2928 0.8987 -0.4412 23110TIP3 OH225903 7.275 3.676 0.848 -0.7392 0.5588 -0.1179 23110TIP3 H125904 7.360 3.637 0.828 -1.7340 -1.2158 -1.1567 23110TIP3 H225905 7.218 3.645 0.779 -2.1287 2.2142 0.2176 23111TIP3 OH225906 7.369 4.323 9.482 0.5850 0.6959 -0.1888 23111TIP3 H125907 7.407 4.237 9.467 1.1191 0.6342 1.3424 23111TIP3 H225908 7.434 4.384 9.445 0.9465 0.4953 0.1042 23112TIP3 OH225909 8.985 6.377 9.167 0.1431 0.4666 0.4354 23112TIP3 H125910 8.968 6.314 9.097 -1.7113 -0.0910 1.3211 23112TIP3 H225911 9.081 6.379 9.175 0.2808 -2.4237 0.5230 23113TIP3 OH225912 10.639 5.802 11.524 -0.4021 0.0566 -0.4201 23113TIP3 H125913 10.615 5.818 11.432 -2.0154 3.0426 0.3970 23113TIP3 H225914 10.583 5.730 11.551 -2.1851 1.1611 -1.0020 23114TIP3 OH225915 3.368 10.200 0.871 -0.7318 -0.5850 0.5985 23114TIP3 H125916 3.379 10.295 0.866 1.9930 -0.7380 1.9041 23114TIP3 H225917 3.308 10.179 0.799 0.4571 1.8729 -1.2675 23115TIP3 OH225918 7.998 4.649 1.602 -0.9195 -0.0430 0.3639 23115TIP3 H125919 8.018 4.690 1.517 -3.1641 1.2321 0.3584 23115TIP3 H225920 7.965 4.562 1.579 0.0645 -0.3479 0.0702 23116TIP3 OH225921 7.635 5.920 8.352 -0.3494 0.7963 -0.2276 23116TIP3 H125922 7.731 5.917 8.355 -0.3289 -2.2998 -1.0564 23116TIP3 H225923 7.610 5.967 8.432 1.8193 -0.7199 1.4621 23117TIP3 OH225924 6.123 3.156 2.275 0.2239 -0.0634 -0.5909 23117TIP3 H125925 6.130 3.237 2.224 0.6117 0.4642 0.2792 23117TIP3 H225926 6.093 3.184 2.361 3.4830 -0.3666 0.7950 23118TIP3 OH225927 3.914 10.019 3.461 0.4004 -0.2253 -0.0791 23118TIP3 H125928 3.891 10.042 3.550 0.4042 -0.3977 -0.0325 23118TIP3 H225929 3.849 10.063 3.406 1.5527 1.5281 -0.1261 23119TIP3 OH225930 9.856 9.696 1.509 0.1881 -0.1624 -0.1553 23119TIP3 H125931 9.795 9.696 1.582 1.5126 -3.2133 1.1317 23119TIP3 H225932 9.834 9.616 1.460 0.9237 0.5322 -1.6898 23120TIP3 OH225933 3.377 2.822 12.391 0.1363 0.8192 0.3466 23120TIP3 H125934 3.382 2.749 12.453 -0.0594 -0.2158 -0.8228 23120TIP3 H225935 3.432 2.891 12.430 0.4250 0.0114 1.4077 23121TIP3 OH225936 6.350 9.008 10.689 -0.3213 0.2485 0.5440 23121TIP3 H125937 6.429 9.042 10.731 0.1056 1.3150 -1.0236 23121TIP3 H225938 6.360 8.913 10.690 0.0882 0.2864 1.9927 23122TIP3 OH225939 10.880 11.515 12.629 0.0897 -0.1374 -0.5781 23122TIP3 H125940 10.801 11.502 12.682 -0.2230 -1.6585 -1.3600 23122TIP3 H225941 10.943 11.554 12.689 -0.7342 -0.4053 0.4938 23123TIP3 OH225942 6.426 8.322 11.742 0.4538 -0.0399 -0.7670 23123TIP3 H125943 6.459 8.320 11.652 0.3648 0.5738 -0.8146 23123TIP3 H225944 6.458 8.240 11.781 1.0212 -0.0125 -1.1699 23124TIP3 OH225945 4.196 5.580 10.178 -0.0093 -0.1020 0.1025 23124TIP3 H125946 4.244 5.660 10.157 1.5116 -0.8972 0.3954 23124TIP3 H225947 4.113 5.610 10.216 0.0912 1.3167 -0.7440 23125TIP3 OH225948 11.319 7.154 3.333 0.2983 -1.0905 -0.3676 23125TIP3 H125949 11.265 7.077 3.353 0.6833 -1.0086 1.0652 23125TIP3 H225950 11.269 7.201 3.265 0.2437 -2.7629 -1.5476 23126TIP3 OH225951 6.016 1.859 2.092 -0.2830 -0.2099 -0.0862 23126TIP3 H125952 5.983 1.948 2.096 -0.1441 -0.1936 0.9230 23126TIP3 H225953 5.994 1.829 2.004 -0.7342 0.6610 -0.2767 23127TIP3 OH225954 9.242 2.517 0.769 0.2175 0.7277 -0.3462 23127TIP3 H125955 9.181 2.484 0.835 -1.3280 2.7074 -0.6829 23127TIP3 H225956 9.187 2.560 0.704 1.6800 -1.3205 -3.1179 23128TIP3 OH225957 1.866 6.225 3.849 0.3671 1.0852 -0.3772 23128TIP3 H125958 1.955 6.259 3.846 1.4021 -1.1491 1.7778 23128TIP3 H225959 1.872 6.139 3.809 -1.1069 1.3411 -1.2141 23129TIP3 OH225960 0.552 2.135 4.541 -0.5420 -0.2149 -0.2421 23129TIP3 H125961 0.647 2.128 4.541 -0.6227 -2.0622 -1.3186 23129TIP3 H225962 0.522 2.050 4.508 -2.5378 0.6105 -0.6884 23130TIP3 OH225963 3.770 0.644 1.198 0.6557 0.6327 0.6636 23130TIP3 H125964 3.812 0.701 1.262 2.9604 -1.1493 0.8979 23130TIP3 H225965 3.843 0.612 1.144 -0.7961 -0.5058 -0.7149 23131TIP3 OH225966 10.811 10.523 0.893 0.5627 0.2790 0.2371 23131TIP3 H125967 10.858 10.556 0.969 0.5672 2.7276 -0.7221 23131TIP3 H225968 10.729 10.573 0.891 -0.1173 -0.7993 -0.5657 23132TIP3 OH225969 5.341 7.298 4.511 -0.5602 -0.4632 0.0387 23132TIP3 H125970 5.369 7.300 4.603 1.0731 2.1002 -0.3918 23132TIP3 H225971 5.247 7.285 4.515 -0.8243 1.4139 2.2287 23133TIP3 OH225972 3.686 9.375 11.954 -0.0649 -0.2000 0.0740 23133TIP3 H125973 3.672 9.455 12.005 -0.6647 -0.2891 0.0611 23133TIP3 H225974 3.598 9.351 11.923 0.3929 0.3067 -1.6958 23134TIP3 OH225975 6.808 4.346 12.994 0.3456 -0.2958 -0.2408 23134TIP3 H125976 6.737 4.334 13.058 0.7188 0.1929 0.2675 23134TIP3 H225977 6.864 4.269 13.007 0.1581 -0.4474 -0.3210 23135TIP3 OH225978 9.319 3.795 9.664 -0.1767 0.1748 0.0853 23135TIP3 H125979 9.393 3.738 9.644 1.1406 1.7300 0.3232 23135TIP3 H225980 9.325 3.812 9.758 -2.0007 -1.2082 0.4895 23136TIP3 OH225981 10.185 8.303 4.019 0.2556 0.0023 -0.2222 23136TIP3 H125982 10.196 8.214 3.985 0.7008 0.4444 -1.2988 23136TIP3 H225983 10.274 8.340 4.017 0.2914 0.0770 1.4047 23137TIP3 OH225984 7.321 8.738 10.713 0.3941 -0.4663 0.1761 23137TIP3 H125985 7.366 8.820 10.734 -0.3986 0.6290 -1.9968 23137TIP3 H225986 7.241 8.740 10.765 -0.5493 1.1444 -1.2350 23138TIP3 OH225987 5.972 5.544 12.669 -0.6593 -0.2278 0.0299 23138TIP3 H125988 5.950 5.489 12.744 0.0595 0.1808 0.5569 23138TIP3 H225989 6.067 5.554 12.673 -0.6846 0.3512 -0.5452 23139TIP3 OH225990 3.171 2.117 10.738 -0.3830 -0.5634 -0.0717 23139TIP3 H125991 3.094 2.062 10.721 0.6682 -1.4432 -2.3638 23139TIP3 H225992 3.150 2.201 10.697 0.4457 -1.3076 -2.1122 23140TIP3 OH225993 8.103 7.647 12.578 -0.4932 0.3290 0.0157 23140TIP3 H125994 8.152 7.577 12.535 0.9387 0.5644 1.1879 23140TIP3 H225995 8.170 7.708 12.607 -1.6224 1.4706 0.2921 23141TIP3 OH225996 3.016 5.658 4.322 -0.0505 -0.1722 0.7705 23141TIP3 H125997 3.037 5.673 4.230 1.0292 1.0868 1.1964 23141TIP3 H225998 2.921 5.657 4.325 -0.1177 1.1803 -0.1540 23142TIP3 OH225999 5.903 10.756 5.054 -0.0634 -0.0817 0.2994 23142TIP3 H126000 5.969 10.797 5.109 0.8780 -0.5927 -0.4037 23142TIP3 H226001 5.907 10.805 4.971 0.8326 -1.3179 -0.4256 23143TIP3 OH226002 10.867 7.484 2.263 0.5744 -0.0431 0.2262 23143TIP3 H126003 10.904 7.569 2.239 0.2673 0.0570 0.1077 23143TIP3 H226004 10.838 7.446 2.180 -0.1272 0.1354 0.3848 23144TIP3 OH226005 3.284 7.202 11.318 0.1013 0.1114 0.1037 23144TIP3 H126006 3.228 7.142 11.269 0.3442 -1.0310 1.1713 23144TIP3 H226007 3.371 7.191 11.280 0.3018 -0.8184 0.7926 23145TIP3 OH226008 10.499 10.939 1.314 -0.0738 -0.1531 -0.3579 23145TIP3 H126009 10.563 10.989 1.366 1.7048 -1.2126 -1.4102 23145TIP3 H226010 10.519 10.848 1.335 -1.0703 -0.5106 -0.9433 23146TIP3 OH226011 0.645 1.069 4.228 -0.0077 0.2318 0.2425 23146TIP3 H126012 0.701 1.128 4.278 1.3543 -1.0112 0.2279 23146TIP3 H226013 0.567 1.058 4.283 -1.1015 3.3375 -0.5147 23147TIP3 OH226014 2.101 5.248 2.850 0.7441 -0.0155 -0.0195 23147TIP3 H126015 2.094 5.290 2.764 -0.0537 -1.2496 -0.5845 23147TIP3 H226016 2.194 5.252 2.871 1.0767 -0.4162 -1.3188 23148TIP3 OH226017 1.038 6.339 3.290 0.0927 -0.0794 -0.4681 23148TIP3 H126018 1.092 6.272 3.332 1.1598 0.5200 -0.8699 23148TIP3 H226019 1.049 6.417 3.344 1.2549 0.6192 -1.6616 23149TIP3 OH226020 10.699 3.890 7.777 0.5593 0.4613 0.0334 23149TIP3 H126021 10.635 3.961 7.777 -0.5416 -0.5006 0.7366 23149TIP3 H226022 10.647 3.810 7.776 1.7750 -0.3646 -1.0245 23150TIP3 OH226023 2.123 5.543 1.808 -0.0164 0.3575 0.1685 23150TIP3 H126024 2.184 5.526 1.880 -0.6058 -1.6324 0.2505 23150TIP3 H226025 2.141 5.475 1.744 -1.7447 0.0518 -0.0550 23151TIP3 OH226026 11.496 6.064 1.746 -0.4580 0.1804 0.2174 23151TIP3 H126027 11.406 6.091 1.766 -0.3645 1.5898 -1.0498 23151TIP3 H226028 11.487 6.006 1.671 -0.3924 -0.8501 0.9810 23152TIP3 OH226029 9.293 4.520 1.724 -0.2186 0.3836 -0.0754 23152TIP3 H126030 9.246 4.517 1.641 0.5663 0.2105 -0.5279 23152TIP3 H226031 9.288 4.611 1.752 -0.0717 0.5425 -0.5614 23153TIP3 OH226032 7.495 6.244 2.557 -0.1903 -0.1812 0.0252 23153TIP3 H126033 7.515 6.316 2.616 0.9124 -0.3321 -0.1522 23153TIP3 H226034 7.467 6.172 2.614 0.5085 -0.2078 0.3370 23154TIP3 OH226035 2.478 6.824 12.633 0.0651 -0.6032 -0.3205 23154TIP3 H126036 2.510 6.822 12.723 1.5121 -0.6942 -0.8057 23154TIP3 H226037 2.418 6.899 12.630 1.3127 0.4670 0.3095 23155TIP3 OH226038 0.382 8.635 10.681 0.5578 0.5239 0.0671 23155TIP3 H126039 0.303 8.587 10.654 1.3188 -0.2981 -0.7907 23155TIP3 H226040 0.351 8.723 10.703 -0.5782 0.2440 -0.3496 23156TIP3 OH226041 4.710 1.507 3.600 0.2481 0.0449 0.5345 23156TIP3 H126042 4.804 1.521 3.613 0.1227 0.4295 1.0385 23156TIP3 H226043 4.691 1.425 3.646 0.7949 -1.3779 -1.6163 23157TIP3 OH226044 7.439 8.970 0.929 -0.2664 -0.2335 -0.0349 23157TIP3 H126045 7.349 9.000 0.936 -0.5022 -0.9558 0.0992 23157TIP3 H226046 7.432 8.880 0.897 0.3183 -1.0437 1.9942 23158TIP3 OH226047 11.314 8.920 10.890 -0.1144 -0.0540 -0.3705 23158TIP3 H126048 11.388 8.862 10.912 -0.8232 -0.6930 0.4074 23158TIP3 H226049 11.275 8.880 10.813 -0.2947 -0.3445 -0.1351 23159TIP3 OH226050 6.240 5.655 8.824 0.6008 -0.0491 -0.2963 23159TIP3 H126051 6.180 5.724 8.796 2.6630 1.7051 -0.6866 23159TIP3 H226052 6.301 5.646 8.751 0.6303 -2.0341 -0.0726 23160TIP3 OH226053 3.361 5.798 2.696 -0.0732 0.4579 0.2195 23160TIP3 H126054 3.305 5.781 2.620 -1.4203 0.8779 1.0873 23160TIP3 H226055 3.343 5.889 2.719 3.6407 1.8649 -1.6063 23161TIP3 OH226056 2.005 4.925 0.070 -0.4359 -0.7241 -0.6402 23161TIP3 H126057 1.953 4.901 -0.006 -3.7762 -0.1432 1.2820 23161TIP3 H226058 1.941 4.956 0.134 2.4292 1.1988 1.5388 23162TIP3 OH226059 2.927 5.444 10.891 -0.4356 0.4912 0.0472 23162TIP3 H126060 3.009 5.462 10.937 -0.0781 -0.8580 -0.0105 23162TIP3 H226061 2.941 5.359 10.850 -1.6100 0.5810 -0.5818 23163TIP3 OH226062 9.479 2.575 3.963 0.4694 -0.2383 -0.1823 23163TIP3 H126063 9.534 2.505 3.997 0.0641 -0.3741 0.2020 23163TIP3 H226064 9.463 2.551 3.872 1.2407 -0.0746 -0.3705 23164TIP3 OH226065 7.589 6.650 9.474 0.2753 -0.3825 0.3540 23164TIP3 H126066 7.640 6.687 9.547 0.3682 -2.0503 1.1748 23164TIP3 H226067 7.508 6.621 9.514 -0.4843 0.3744 -0.5870 23165TIP3 OH226068 11.280 6.166 11.875 0.5353 -0.3140 -0.1526 23165TIP3 H126069 11.284 6.104 11.948 1.8729 0.7229 0.7052 23165TIP3 H226070 11.338 6.130 11.809 -2.2754 -2.3662 -1.7069 23166TIP3 OH226071 9.027 10.811 3.016 0.1660 0.4225 0.0125 23166TIP3 H126072 9.010 10.783 3.107 0.3639 0.7556 0.1519 23166TIP3 H226073 8.970 10.755 2.964 0.8173 -0.4975 0.2597 23167TIP3 OH226074 2.014 7.544 12.666 -0.3935 0.4189 -0.0626 23167TIP3 H126075 2.090 7.541 12.609 0.0638 0.4966 0.5291 23167TIP3 H226076 2.037 7.607 12.734 1.2654 -3.2994 3.2209 23168TIP3 OH226077 5.066 11.052 2.819 0.1638 -0.4123 0.3456 23168TIP3 H126078 5.133 11.095 2.766 -0.9374 0.3049 -0.5205 23168TIP3 H226079 5.056 11.108 2.896 1.2560 -1.0709 0.9957 23169TIP3 OH226080 8.047 7.959 0.646 0.0607 -0.5279 -0.3154 23169TIP3 H126081 8.043 7.866 0.672 -0.8998 -0.0196 1.5025 23169TIP3 H226082 8.053 8.006 0.729 -2.1994 1.1766 -1.0394 23170TIP3 OH226083 0.717 8.999 0.892 0.2593 0.3891 -0.8244 23170TIP3 H126084 0.625 8.976 0.882 -0.2752 1.2974 1.3493 23170TIP3 H226085 0.750 8.936 0.957 0.7574 1.0218 -0.4588 23171TIP3 OH226086 9.206 4.798 12.015 -0.4717 -0.4216 -0.0777 23171TIP3 H126087 9.225 4.879 11.968 -1.5132 -0.7526 -1.1229 23171TIP3 H226088 9.115 4.808 12.044 0.0436 -0.3467 1.6771 23172TIP3 OH226089 1.578 5.497 4.563 0.2254 -0.5785 -0.2943 23172TIP3 H126090 1.573 5.415 4.612 -0.0926 0.3772 1.3280 23172TIP3 H226091 1.631 5.555 4.617 -1.1945 0.9232 -0.4346 23173TIP3 OH226092 8.403 1.045 0.290 -0.7045 -0.2043 0.0727 23173TIP3 H126093 8.412 0.951 0.303 -0.2496 -0.1253 0.3340 23173TIP3 H226094 8.308 1.060 0.290 -0.7989 -0.7712 -0.7831 23174TIP3 OH226095 6.292 4.708 1.763 -0.7195 -0.0307 -0.7635 23174TIP3 H126096 6.287 4.615 1.742 -0.4758 -0.3962 0.6892 23174TIP3 H226097 6.377 4.736 1.728 -0.6543 -0.4308 -0.9270 23175TIP3 OH226098 8.349 6.518 9.580 0.4395 0.5701 0.3859 23175TIP3 H126099 8.313 6.597 9.540 0.8547 0.3995 -0.3396 23175TIP3 H226100 8.421 6.492 9.522 -1.7833 -2.3153 -1.4022 23176TIP3 OH226101 11.744 0.946 0.991 -0.1796 -0.4863 0.0773 23176TIP3 H126102 11.796 0.944 1.071 -1.6884 0.3587 1.1494 23176TIP3 H226103 11.771 1.027 0.947 1.5649 -1.5736 -0.9841 23177TIP3 OH226104 11.825 3.742 8.627 0.1439 0.5171 -0.4154 23177TIP3 H126105 11.750 3.736 8.568 -0.5409 0.5088 0.4292 23177TIP3 H226106 11.793 3.794 8.701 1.4487 1.8833 -0.7545 23178TIP3 OH226107 1.649 1.195 2.747 -0.1043 -0.1305 -0.4438 23178TIP3 H126108 1.672 1.288 2.749 -0.8601 0.0577 0.0476 23178TIP3 H226109 1.555 1.194 2.730 -0.2992 -0.7685 0.5864 23179TIP3 OH226110 3.945 1.789 12.726 0.2397 -0.5919 -0.1973 23179TIP3 H126111 4.000 1.723 12.768 -0.0816 -1.4568 -1.0835 23179TIP3 H226112 4.006 1.840 12.672 0.6110 0.3616 1.0615 23180TIP3 OH226113 3.846 7.690 1.270 -0.3275 -0.0449 0.2921 23180TIP3 H126114 3.905 7.759 1.239 -2.2291 1.1787 -0.8329 23180TIP3 H226115 3.883 7.661 1.353 1.3344 1.2862 0.0603 23181TIP3 OH226116 11.730 0.691 9.611 -0.0475 0.1389 0.4302 23181TIP3 H126117 11.659 0.673 9.549 -1.6874 3.6414 1.0503 23181TIP3 H226118 11.806 0.709 9.555 0.0167 -2.0785 -0.2871 23182TIP3 OH226119 1.730 1.078 9.790 -0.4350 0.2792 0.4435 23182TIP3 H126120 1.694 1.063 9.877 0.5054 -1.5607 0.5567 23182TIP3 H226121 1.711 0.998 9.742 0.3761 0.6823 -0.5807 23183TIP3 OH226122 10.242 2.812 8.517 0.2438 -0.4282 -0.4165 23183TIP3 H126123 10.279 2.877 8.455 -1.2224 1.4352 0.5569 23183TIP3 H226124 10.268 2.845 8.603 -1.1290 -0.7381 0.1285 23184TIP3 OH226125 0.209 0.717 13.182 -0.0321 -0.2818 0.0361 23184TIP3 H126126 0.159 0.794 13.212 0.1746 -1.1216 2.8586 23184TIP3 H226127 0.287 0.753 13.141 0.9059 1.1277 2.8201 23185TIP3 OH226128 11.516 6.391 2.963 0.2081 -0.2993 -0.6787 23185TIP3 H126129 11.611 6.382 2.959 0.4468 -0.1749 2.2292 23185TIP3 H226130 11.500 6.444 3.042 -2.3188 -2.4764 0.4561 23186TIP3 OH226131 7.611 3.078 11.796 -0.2921 -0.5239 1.1326 23186TIP3 H126132 7.606 2.985 11.772 0.3496 -0.2990 0.0359 23186TIP3 H226133 7.704 3.100 11.786 -0.7363 0.7670 -0.8399 23187TIP3 OH226134 2.814 5.033 4.070 0.5535 0.5673 -0.3354 23187TIP3 H126135 2.903 5.038 4.104 1.0727 0.3324 -1.5887 23187TIP3 H226136 2.786 5.124 4.060 0.9103 0.6542 -0.5644 23188TIP3 OH226137 4.389 10.024 3.723 0.2494 0.3129 0.0125 23188TIP3 H126138 4.433 9.943 3.698 1.5112 0.4314 1.6861 23188TIP3 H226139 4.419 10.088 3.659 0.7738 -0.1084 -0.1717 23189TIP3 OH226140 9.908 7.087 8.635 -0.0602 0.1756 0.1794 23189TIP3 H126141 9.895 7.048 8.549 1.1692 2.3895 -1.0919 23189TIP3 H226142 9.824 7.128 8.657 -0.9027 -1.8100 0.8715 23190TIP3 OH226143 3.052 1.983 3.150 -0.0376 0.5498 0.4939 23190TIP3 H126144 3.019 2.056 3.098 2.1292 0.6024 -0.9213 23190TIP3 H226145 3.091 2.023 3.227 0.0159 0.7751 0.3491 23191TIP3 OH226146 7.271 6.661 0.531 -0.0423 0.5704 0.5536 23191TIP3 H126147 7.282 6.643 0.624 -1.4542 1.5295 0.9369 23191TIP3 H226148 7.258 6.756 0.526 -0.5244 0.4632 -0.5457 23192TIP3 OH226149 5.824 8.278 2.482 0.0065 -0.0550 -0.3833 23192TIP3 H126150 5.863 8.361 2.510 -0.8997 -0.6241 2.8903 23192TIP3 H226151 5.804 8.292 2.389 -0.7534 3.6670 0.1692 23193TIP3 OH226152 4.134 2.697 11.463 -0.1176 0.2457 -0.2395 23193TIP3 H126153 4.214 2.664 11.502 0.4474 0.3001 -1.3136 23193TIP3 H226154 4.072 2.702 11.535 1.1346 1.1496 0.8190 23194TIP3 OH226155 11.141 10.905 2.738 -0.1868 0.2886 -0.2597 23194TIP3 H126156 11.079 10.920 2.809 -0.0081 0.4902 -0.1443 23194TIP3 H226157 11.113 10.822 2.699 0.8012 -0.8033 1.2214 23195TIP3 OH226158 5.371 3.190 12.630 0.1107 -0.2450 -0.1762 23195TIP3 H126159 5.295 3.242 12.654 -0.3938 0.1227 -2.3141 23195TIP3 H226160 5.430 3.252 12.587 0.8316 -0.8680 -0.1101 23196TIP3 OH226161 4.790 4.649 9.226 -0.4053 0.7028 0.1791 23196TIP3 H126162 4.721 4.664 9.161 1.6643 0.9703 -2.1028 23196TIP3 H226163 4.760 4.697 9.303 -1.2003 3.8585 -1.8557 23197TIP3 OH226164 11.331 9.291 8.413 -0.0821 -0.5337 0.0144 23197TIP3 H126165 11.399 9.278 8.348 -0.1109 0.1377 -0.1606 23197TIP3 H226166 11.316 9.386 8.414 0.0639 -0.5029 1.1459 23198TIP3 OH226167 8.813 10.322 2.798 0.0652 -0.4341 -0.1949 23198TIP3 H126168 8.789 10.379 2.725 0.4748 0.3885 0.2952 23198TIP3 H226169 8.848 10.243 2.756 1.6885 0.6064 -0.9314 23199TIP3 OH226170 11.417 3.622 0.056 -0.9200 -0.3970 -0.0968 23199TIP3 H126171 11.423 3.571 -0.024 -1.5792 -2.1682 0.9378 23199TIP3 H226172 11.482 3.584 0.115 0.2696 1.5198 -0.0594 23200TIP3 OH226173 10.361 2.735 12.738 -0.1198 0.0145 -0.2519 23200TIP3 H126174 10.376 2.644 12.711 -2.1738 0.2206 -2.4826 23200TIP3 H226175 10.270 2.752 12.714 -1.1615 1.4747 3.9077 23201TIP3 OH226176 6.723 5.650 10.738 -0.3460 0.3582 -0.3527 23201TIP3 H126177 6.766 5.623 10.657 0.7936 -1.7603 0.8820 23201TIP3 H226178 6.736 5.745 10.741 1.3880 0.2118 -1.6532 23202TIP3 OH226179 3.453 3.301 1.864 -0.2290 -0.7373 -0.0948 23202TIP3 H126180 3.508 3.249 1.922 1.2924 1.0076 0.1125 23202TIP3 H226181 3.417 3.238 1.801 -0.0152 -2.2897 1.2964 23203TIP3 OH226182 3.176 3.277 0.796 -0.5675 -0.5907 -0.2647 23203TIP3 H126183 3.131 3.276 0.881 2.0521 3.8931 1.5236 23203TIP3 H226184 3.254 3.224 0.810 -1.1603 -1.5727 -0.6159 23204TIP3 OH226185 1.902 4.006 2.172 -0.2785 0.1288 0.0285 23204TIP3 H126186 1.996 3.992 2.182 -0.1331 1.0616 0.0628 23204TIP3 H226187 1.884 3.980 2.081 -0.0402 -0.2812 0.0938 23205TIP3 OH226188 2.162 7.014 8.439 -0.1435 0.2768 0.3614 23205TIP3 H126189 2.116 7.020 8.522 -0.0078 0.4886 0.4236 23205TIP3 H226190 2.248 6.980 8.461 -0.9483 -2.1659 -0.0152 23206TIP3 OH226191 2.833 6.239 10.072 0.7055 -0.4095 -0.4475 23206TIP3 H126192 2.857 6.296 9.999 -0.1139 -0.7938 -1.0400 23206TIP3 H226193 2.915 6.222 10.118 0.7479 2.7251 0.8637 23207TIP3 OH226194 10.767 1.339 4.361 -0.2289 0.2050 0.0036 23207TIP3 H126195 10.856 1.304 4.362 0.0005 0.7247 1.7064 23207TIP3 H226196 10.712 1.265 4.388 -0.3446 -0.1623 -1.2141 23208TIP3 OH226197 11.129 0.243 4.006 -0.0713 0.0383 -0.0038 23208TIP3 H126198 11.097 0.233 3.916 1.7453 -0.2144 -0.6575 23208TIP3 H226199 11.049 0.257 4.057 -1.2917 -1.1749 -1.4392 23209TIP3 OH226200 7.099 6.683 0.057 0.2871 0.2035 0.1941 23209TIP3 H126201 7.158 6.649 0.125 -0.5891 0.2147 0.9863 23209TIP3 H226202 7.157 6.723 -0.008 1.3170 -1.8738 -0.2660 23210TIP3 OH226203 2.261 0.858 10.501 0.1411 -0.9112 -0.5991 23210TIP3 H126204 2.329 0.812 10.452 0.9167 -0.5634 0.1402 23210TIP3 H226205 2.219 0.790 10.553 1.6176 -0.7390 0.8752 23211TIP3 OH226206 10.846 0.683 10.681 0.1635 0.1248 0.0316 23211TIP3 H126207 10.772 0.676 10.741 0.4002 1.1597 0.4543 23211TIP3 H226208 10.911 0.623 10.718 0.7501 1.5800 1.5064 23212TIP3 OH226209 5.539 3.097 9.723 -0.5676 -0.1584 0.0066 23212TIP3 H126210 5.557 3.004 9.709 -0.2926 -0.0660 -0.2775 23212TIP3 H226211 5.486 3.122 9.648 0.1339 0.1236 -0.4100 23213TIP3 OH226212 5.651 8.330 11.248 0.0575 0.6060 -0.1574 23213TIP3 H126213 5.591 8.292 11.312 1.8360 -1.2695 0.5061 23213TIP3 H226214 5.624 8.422 11.241 -3.1734 -0.2502 -0.3298 23214TIP3 OH226215 10.451 10.785 3.473 0.2086 -0.1893 0.8923 23214TIP3 H126216 10.431 10.726 3.546 -2.1864 -0.2938 0.2499 23214TIP3 H226217 10.367 10.799 3.430 1.3984 0.5292 -1.3771 23215TIP3 OH226218 6.552 2.317 10.346 -0.2933 -0.3282 0.8796 23215TIP3 H126219 6.597 2.306 10.430 0.3829 -0.0333 0.5548 23215TIP3 H226220 6.569 2.236 10.298 -0.6246 -0.4690 0.9943 23216TIP3 OH226221 2.244 0.173 3.174 0.0015 0.4750 -0.3180 23216TIP3 H126222 2.235 0.182 3.079 1.0764 -0.1644 -0.5044 23216TIP3 H226223 2.165 0.214 3.210 -0.9258 -0.1884 -1.5206 23217TIP3 OH226224 5.006 6.195 4.398 -0.4931 -0.2879 -0.5683 23217TIP3 H126225 5.092 6.178 4.361 -0.2201 -0.9829 0.3299 23217TIP3 H226226 5.022 6.258 4.468 -0.9277 0.6304 -1.2704 23218TIP3 OH226227 7.925 1.678 0.174 0.3341 -0.1799 0.1632 23218TIP3 H126228 7.863 1.745 0.147 1.0244 0.2980 -0.2751 23218TIP3 H226229 7.926 1.615 0.102 -1.2876 -1.3831 1.1371 23219TIP3 OH226230 10.118 7.719 10.072 0.0766 -0.1938 0.1600 23219TIP3 H126231 10.103 7.628 10.049 -0.7799 -0.5086 1.8166 23219TIP3 H226232 10.213 7.730 10.066 0.6089 -2.1386 2.9518 23220TIP3 OH226233 2.042 6.241 11.594 -0.5690 -0.3358 -0.0765 23220TIP3 H126234 2.128 6.198 11.594 -0.0182 0.7207 -0.7838 23220TIP3 H226235 2.043 6.295 11.515 -1.9853 -0.4832 -0.2161 23221TIP3 OH226236 9.105 2.184 3.075 -0.2448 -0.3108 0.2794 23221TIP3 H126237 9.143 2.148 2.995 0.7167 -0.2255 0.6817 23221TIP3 H226238 9.117 2.279 3.066 -0.5869 -0.2661 0.2985 23222TIP3 OH226239 8.825 11.575 9.336 -0.2711 0.9549 -0.7999 23222TIP3 H126240 8.834 11.579 9.241 1.8832 -0.2961 -0.7106 23222TIP3 H226241 8.839 11.483 9.357 -1.4476 1.0918 0.6829 23223TIP3 OH226242 5.713 2.769 10.594 -0.1269 0.7381 0.1234 23223TIP3 H126243 5.625 2.732 10.600 0.8202 -1.8304 -0.5685 23223TIP3 H226244 5.699 2.864 10.587 -2.7768 0.4563 0.6173 23224TIP3 OH226245 1.186 8.234 0.720 -0.7315 0.5712 -0.6568 23224TIP3 H126246 1.130 8.160 0.696 -0.9980 0.8941 -1.0388 23224TIP3 H226247 1.263 8.194 0.759 -0.7476 0.0782 -1.1278 23225TIP3 OH226248 1.629 8.396 4.161 -0.4106 -0.7104 0.5632 23225TIP3 H126249 1.564 8.361 4.222 -1.5799 0.1201 -0.1711 23225TIP3 H226250 1.694 8.326 4.154 0.0510 -0.6539 3.1188 23226TIP3 OH226251 3.682 6.912 0.448 -0.7191 -0.5070 -0.6082 23226TIP3 H126252 3.615 6.952 0.503 -1.1094 0.0403 -1.4674 23226TIP3 H226253 3.732 6.857 0.508 3.5113 5.2982 2.1217 23227TIP3 OH226254 7.854 7.207 0.129 -0.3808 0.2271 0.6046 23227TIP3 H126255 7.798 7.203 0.206 -3.2323 -0.9035 -1.3698 23227TIP3 H226256 7.794 7.215 0.055 1.8599 -2.7611 -1.8536 23228TIP3 OH226257 7.844 0.295 10.689 0.0620 -0.2425 -0.2729 23228TIP3 H126258 7.862 0.273 10.598 -0.9283 -0.3201 -0.4532 23228TIP3 H226259 7.904 0.367 10.708 0.0579 -0.0178 -1.0756 23229TIP3 OH226260 7.645 3.397 0.835 -0.1663 0.0991 -0.9155 23229TIP3 H126261 7.726 3.349 0.852 -1.1627 -2.1664 -2.1621 23229TIP3 H226262 7.581 3.357 0.894 -1.1627 -0.5377 -2.3864 23230TIP3 OH226263 3.877 10.424 8.791 0.4599 0.5226 0.2033 23230TIP3 H126264 3.880 10.338 8.834 1.1789 1.2948 1.7261 23230TIP3 H226265 3.962 10.463 8.807 1.2325 0.4104 -2.9455 23231TIP3 OH226266 9.285 2.071 1.544 -0.0210 0.1651 -0.2453 23231TIP3 H126267 9.334 1.991 1.523 0.3822 0.0338 1.1075 23231TIP3 H226268 9.353 2.134 1.566 -0.4135 -0.2116 2.3345 23232TIP3 OH226269 9.070 10.928 4.543 -0.1723 -1.0374 0.7671 23232TIP3 H126270 9.158 10.920 4.580 -0.5787 -0.0150 2.0479 23232TIP3 H226271 9.012 10.934 4.619 -0.9569 2.3554 0.0902 23233TIP3 OH226272 11.208 7.160 8.776 -0.0715 -0.0222 0.1226 23233TIP3 H126273 11.217 7.072 8.812 -1.0089 0.3574 1.3043 23233TIP3 H226274 11.280 7.167 8.713 0.4925 -1.3418 0.5965 23234TIP3 OH226275 10.184 2.464 11.001 -0.1776 0.1112 -0.1085 23234TIP3 H126276 10.189 2.523 11.076 -2.5935 -0.2964 0.4601 23234TIP3 H226277 10.193 2.376 11.039 -1.9938 -0.1323 -0.1413 23235TIP3 OH226278 3.912 6.818 12.549 0.1223 0.0732 0.0776 23235TIP3 H126279 3.876 6.875 12.481 2.5773 2.0947 0.3222 23235TIP3 H226280 3.968 6.757 12.502 0.5226 0.3880 0.1471 23236TIP3 OH226281 3.716 9.493 12.851 0.2681 -0.7040 0.0323 23236TIP3 H126282 3.713 9.485 12.756 -0.7899 3.1032 -0.4071 23236TIP3 H226283 3.799 9.451 12.876 1.3888 -0.3470 -2.7414 23237TIP3 OH226284 11.516 11.561 10.826 -0.5963 -0.1321 -0.0141 23237TIP3 H126285 11.594 11.547 10.879 -0.1157 2.4363 0.0849 23237TIP3 H226286 11.549 11.570 10.737 -1.1323 -1.7556 -0.4226 23238TIP3 OH226287 10.588 9.864 4.474 -0.4751 -0.3866 -0.0064 23238TIP3 H126288 10.514 9.924 4.480 0.1359 0.4707 -0.6611 23238TIP3 H226289 10.551 9.784 4.437 -1.1892 -0.1995 0.2840 23239TIP3 OH226290 5.267 10.114 11.755 -0.5528 -0.1981 -0.6297 23239TIP3 H126291 5.209 10.190 11.760 -0.6191 -0.2559 -0.5337 23239TIP3 H226292 5.224 10.047 11.807 -0.4462 -0.2715 -0.6359 23240TIP3 OH226293 3.663 8.558 10.335 0.0951 -0.2199 0.1447 23240TIP3 H126294 3.683 8.531 10.424 0.5659 1.7520 0.6774 23240TIP3 H226295 3.703 8.644 10.326 0.2841 -0.4813 -2.0725 23241TIP3 OH226296 3.703 9.601 4.093 -0.4054 0.4873 -0.5733 23241TIP3 H126297 3.718 9.514 4.129 -0.2977 -0.9202 -3.6419 23241TIP3 H226298 3.789 9.643 4.095 -0.0036 -0.2898 -0.9096 23242TIP3 OH226299 8.294 2.978 1.879 -0.4751 -0.4618 -0.7460 23242TIP3 H126300 8.276 2.884 1.879 0.9301 -0.7689 0.3089 23242TIP3 H226301 8.223 3.016 1.930 -1.0737 -0.9442 -1.2121 23243TIP3 OH226302 8.765 5.874 12.258 -0.3154 -0.5254 0.0021 23243TIP3 H126303 8.789 5.782 12.250 0.3852 -0.2858 -0.8265 23243TIP3 H226304 8.678 5.879 12.219 0.3567 -0.5539 -1.5759 23244TIP3 OH226305 3.090 7.636 10.250 0.2883 0.3438 -0.2753 23244TIP3 H126306 3.047 7.648 10.165 -0.9395 0.4235 0.3296 23244TIP3 H226307 3.132 7.550 10.243 -0.3208 0.0698 -0.7635 23245TIP3 OH226308 6.240 10.754 3.107 -0.0294 0.1940 -0.3701 23245TIP3 H126309 6.273 10.818 3.171 1.2770 -0.4026 -0.4133 23245TIP3 H226310 6.147 10.776 3.097 -0.1599 0.5978 1.3796 23246TIP3 OH226311 7.927 2.533 1.094 0.9473 -0.5644 0.0354 23246TIP3 H126312 7.838 2.561 1.076 0.5929 -2.3061 -1.1052 23246TIP3 H226313 7.920 2.480 1.173 0.6027 -2.2406 -1.0596 23247TIP3 OH226314 8.413 3.629 11.782 0.3830 0.4851 -0.6913 23247TIP3 H126315 8.445 3.581 11.858 -0.6445 0.3856 -0.3085 23247TIP3 H226316 8.490 3.641 11.727 0.8227 -0.8743 -0.4079 23248TIP3 OH226317 5.396 7.766 11.358 0.0224 -0.1003 0.6435 23248TIP3 H126318 5.355 7.794 11.440 -0.6446 -2.4738 1.2170 23248TIP3 H226319 5.485 7.741 11.384 0.3601 0.7106 0.2960 23249TIP3 OH226320 8.453 0.908 10.886 -0.1066 0.1173 0.3493 23249TIP3 H126321 8.431 0.819 10.859 -0.6399 0.6352 -1.0085 23249TIP3 H226322 8.371 0.957 10.879 0.4721 1.0274 -0.2929 23250TIP3 OH226323 7.283 9.069 10.607 0.1693 0.3242 -0.8423 23250TIP3 H126324 7.348 9.023 10.554 0.7301 1.7380 -1.4309 23250TIP3 H226325 7.313 9.058 10.697 1.6706 1.5572 -1.1526 23251TIP3 OH226326 3.715 10.043 9.069 0.2635 -0.0910 -0.0922 23251TIP3 H126327 3.735 9.989 9.145 1.1538 0.8334 0.3596 23251TIP3 H226328 3.754 9.995 8.995 -0.2087 -0.7657 0.0892 23252TIP3 OH226329 4.132 2.506 3.172 0.0315 0.3115 -0.9071 23252TIP3 H126330 4.129 2.418 3.133 -0.3136 -0.1304 0.0916 23252TIP3 H226331 4.040 2.532 3.179 0.1549 0.9858 -1.6917 23253TIP3 OH226332 11.306 5.781 11.857 0.5098 0.2922 0.2015 23253TIP3 H126333 11.362 5.776 11.780 1.5519 -0.6562 0.9741 23253TIP3 H226334 11.352 5.729 11.923 -0.0227 1.5911 1.6586 23254TIP3 OH226335 3.836 2.388 1.975 0.1073 -0.3163 -0.4528 23254TIP3 H126336 3.783 2.456 2.017 0.1235 -0.3549 -0.3715 23254TIP3 H226337 3.845 2.418 1.884 0.0074 -0.2733 -0.4480 23255TIP3 OH226338 7.110 11.610 8.754 -0.2331 -0.0204 0.3911 23255TIP3 H126339 7.121 11.581 8.663 0.0145 2.4164 -0.4413 23255TIP3 H226340 7.016 11.598 8.771 -0.6686 1.1578 -0.8877 23256TIP3 OH226341 9.840 6.378 12.316 0.1453 0.4692 -0.1473 23256TIP3 H126342 9.836 6.456 12.260 2.0565 -0.3055 -1.4693 23256TIP3 H226343 9.802 6.309 12.262 1.1809 -0.1025 -0.1673 23257TIP3 OH226344 8.609 9.323 4.682 0.3562 -0.0546 -0.7158 23257TIP3 H126345 8.686 9.317 4.738 -0.0140 -1.4007 -0.3183 23257TIP3 H226346 8.644 9.333 4.594 0.9457 1.3427 -0.3523 23258TIP3 OH226347 0.297 11.331 0.440 0.1962 -0.1634 -0.6037 23258TIP3 H126348 0.234 11.315 0.510 -0.1568 -0.2948 -0.9408 23258TIP3 H226349 0.302 11.427 0.434 -0.7336 -0.1373 -1.2263 23259TIP3 OH226350 6.883 10.501 2.915 -0.2055 0.3355 0.3523 23259TIP3 H126351 6.881 10.577 2.856 -0.7703 1.1105 1.3376 23259TIP3 H226352 6.945 10.441 2.874 -2.9863 -0.6644 -2.8740 23260TIP3 OH226353 -0.004 8.017 10.943 0.2805 -0.0882 -0.1845 23260TIP3 H126354 -0.036 8.064 11.020 -0.4545 1.9420 -1.6514 23260TIP3 H226355 0.046 7.943 10.979 -1.3505 -0.1417 2.2106 23261TIP3 OH226356 9.406 1.856 12.933 0.0205 0.2101 -0.1714 23261TIP3 H126357 9.454 1.898 13.005 0.4332 0.5513 -0.6439 23261TIP3 H226358 9.354 1.926 12.895 0.7127 0.3011 -0.9649 23262TIP3 OH226359 8.711 6.580 8.775 0.0762 0.8299 -0.4317 23262TIP3 H126360 8.657 6.598 8.698 1.4489 2.1034 -1.1634 23262TIP3 H226361 8.778 6.520 8.744 0.3503 0.9568 -0.0901 23263TIP3 OH226362 8.041 0.851 3.568 0.5018 0.4179 0.3014 23263TIP3 H126363 8.128 0.847 3.530 1.3181 0.8803 2.0040 23263TIP3 H226364 8.050 0.808 3.653 -0.9112 0.5528 0.5464 23264TIP3 OH226365 11.543 4.918 0.464 -0.4745 0.1980 0.0971 23264TIP3 H126366 11.527 4.875 0.548 -0.6786 -1.4069 -0.7126 23264TIP3 H226367 11.505 4.859 0.399 0.1727 1.1130 -1.1713 23265TIP3 OH226368 4.104 8.642 0.598 0.2366 1.1682 -0.8138 23265TIP3 H126369 4.149 8.630 0.682 -2.5029 -1.4876 0.4510 23265TIP3 H226370 4.011 8.637 0.619 -0.5932 1.0468 -3.9628 23266TIP3 OH226371 0.534 11.394 2.908 0.1113 -0.4848 0.0409 23266TIP3 H126372 0.564 11.345 2.832 -0.6071 -0.8130 -0.0472 23266TIP3 H226373 0.587 11.474 2.909 0.2324 -0.5511 -0.7049 23267TIP3 OH226374 0.697 10.881 0.808 0.2025 0.1086 0.5680 23267TIP3 H126375 0.733 10.816 0.748 -0.3616 0.0896 0.2362 23267TIP3 H226376 0.619 10.914 0.762 -0.8510 -0.6683 1.7556 23268TIP3 OH226377 10.913 2.231 13.089 -0.2102 0.4502 1.3516 23268TIP3 H126378 10.957 2.310 13.118 2.1240 -1.0373 2.1315 23268TIP3 H226379 10.919 2.171 13.164 1.4541 -1.7381 -0.3895 23269TIP3 OH226380 11.074 5.001 9.424 -0.1608 0.1920 0.0796 23269TIP3 H126381 11.103 4.984 9.334 -2.4828 1.0073 -0.8827 23269TIP3 H226382 11.103 4.924 9.473 0.0818 -0.8454 -1.6085 23270TIP3 OH226383 7.557 6.181 8.077 0.0109 -0.9056 0.2259 23270TIP3 H126384 7.541 6.093 8.112 -0.9925 -1.6898 -2.0126 23270TIP3 H226385 7.480 6.231 8.103 0.3316 -0.8101 1.0383 23271TIP3 OH226386 4.172 4.676 10.379 0.0810 -1.1957 -0.2280 23271TIP3 H126387 4.141 4.592 10.412 -0.5555 -1.0360 -0.4123 23271TIP3 H226388 4.094 4.719 10.344 0.1820 0.0016 0.9603 23272TIP3 OH226389 6.388 3.766 9.843 0.6035 -0.5787 0.0304 23272TIP3 H126390 6.402 3.832 9.775 1.8418 -1.0066 -0.1586 23272TIP3 H226391 6.293 3.766 9.857 0.3301 -0.3701 -1.5808 23273TIP3 OH226392 3.403 2.759 9.791 0.1529 0.2066 0.0898 23273TIP3 H126393 3.343 2.709 9.735 -0.9391 1.6956 -0.1167 23273TIP3 H226394 3.481 2.771 9.738 -0.4645 0.6842 -0.7277 23274TIP3 OH226395 2.450 11.393 1.376 -0.4498 -0.6063 -0.3304 23274TIP3 H126396 2.406 11.323 1.424 0.5307 -1.3022 -0.4226 23274TIP3 H226397 2.395 11.470 1.391 -0.5582 -0.9668 1.3024 23275TIP3 OH226398 8.000 1.278 11.834 -0.8024 -0.1910 0.5008 23275TIP3 H126399 7.985 1.184 11.829 -0.4106 -0.2090 -0.6694 23275TIP3 H226400 7.913 1.316 11.844 -1.0444 -0.6339 0.1003 23276TIP3 OH226401 3.992 4.681 3.160 -0.7664 -0.0927 0.0888 23276TIP3 H126402 4.079 4.642 3.151 -0.0917 1.2309 0.5183 23276TIP3 H226403 3.931 4.610 3.141 0.3873 -1.3456 0.8830 23277TIP3 OH226404 5.824 9.001 12.107 0.3745 -0.1246 0.4360 23277TIP3 H126405 5.897 9.052 12.071 -0.2615 0.3317 -0.2359 23277TIP3 H226406 5.749 9.026 12.054 0.2078 -2.4705 -0.5454 23278TIP3 OH226407 2.318 3.374 10.486 -0.3972 0.2094 -0.4348 23278TIP3 H126408 2.281 3.301 10.536 -1.4861 0.3380 -1.0069 23278TIP3 H226409 2.388 3.408 10.541 -0.7629 -0.4221 0.4470 23279TIP3 OH226410 8.685 4.620 0.609 -0.2400 0.2624 -0.3273 23279TIP3 H126411 8.649 4.533 0.590 1.3045 -0.0134 -2.2890 23279TIP3 H226412 8.760 4.603 0.666 -0.1084 0.3317 -0.4790 23280TIP3 OH226413 11.478 11.746 3.286 -0.0116 -0.5822 -0.4259 23280TIP3 H126414 11.420 11.719 3.357 -0.9706 2.1340 -0.0521 23280TIP3 H226415 11.546 11.798 3.329 -0.0739 0.3237 -1.3976 23281TIP3 OH226416 11.786 2.811 2.564 0.1016 0.5191 -0.1843 23281TIP3 H126417 11.716 2.746 2.562 -0.6193 1.2748 -0.2349 23281TIP3 H226418 11.769 2.862 2.644 -0.0522 1.3871 -0.7592 23282TIP3 OH226419 7.724 10.592 10.876 -0.7443 -0.4382 0.0586 23282TIP3 H126420 7.813 10.569 10.905 -0.6628 1.0334 1.1115 23282TIP3 H226421 7.694 10.515 10.829 1.4713 -0.6047 -1.2518 23283TIP3 OH226422 10.458 5.206 2.021 -0.1126 0.1113 0.4774 23283TIP3 H126423 10.547 5.239 2.023 -0.2865 0.6061 0.1919 23283TIP3 H226424 10.464 5.118 2.058 0.6065 -0.1181 -0.1650 23284TIP3 OH226425 8.525 9.882 4.814 0.0517 -1.0385 -0.5743 23284TIP3 H126426 8.553 9.812 4.756 -0.9420 -0.2752 -2.0500 23284TIP3 H226427 8.458 9.842 4.870 1.4703 -1.9406 0.5378 23285TIP3 OH226428 2.661 4.873 12.736 -0.0422 0.3439 -0.2146 23285TIP3 H126429 2.597 4.944 12.738 0.0444 0.4180 0.7001 23285TIP3 H226430 2.610 4.794 12.754 -0.0852 0.2202 -0.8777 23286TIP3 OH226431 5.347 0.943 3.800 -0.5072 -0.3055 0.2348 23286TIP3 H126432 5.358 1.038 3.804 -2.7777 0.0545 -0.6377 23286TIP3 H226433 5.434 0.908 3.820 0.1507 1.9156 1.6572 23287TIP3 OH226434 2.698 9.270 1.875 0.1223 -0.3379 0.5501 23287TIP3 H126435 2.756 9.301 1.944 -0.2929 0.1570 0.6829 23287TIP3 H226436 2.658 9.350 1.840 1.3944 -0.4310 -1.2288 23288TIP3 OH226437 1.515 10.845 4.147 -0.0192 -0.0793 0.7471 23288TIP3 H126438 1.532 10.934 4.119 -0.3337 0.3529 1.8956 23288TIP3 H226439 1.591 10.819 4.198 -0.6259 0.1291 1.7893 23289TIP3 OH226440 10.843 0.935 10.511 0.1031 0.6266 0.1745 23289TIP3 H126441 10.839 0.863 10.574 -0.1962 1.4106 1.0769 23289TIP3 H226442 10.904 0.905 10.443 -0.5670 -0.7553 0.1527 23290TIP3 OH226443 8.953 10.706 1.632 0.4497 0.0591 0.7148 23290TIP3 H126444 8.879 10.644 1.636 0.2665 0.3107 1.4903 23290TIP3 H226445 9.019 10.661 1.579 0.0727 -0.5349 0.7369 23291TIP3 OH226446 9.332 4.841 8.065 0.4154 -0.3213 0.2505 23291TIP3 H126447 9.345 4.930 8.032 0.7689 -0.3338 0.3456 23291TIP3 H226448 9.244 4.842 8.103 1.2371 0.6493 2.3159 23292TIP3 OH226449 5.732 6.580 0.394 -0.0139 0.1023 0.3255 23292TIP3 H126450 5.744 6.632 0.315 -0.7671 0.6484 0.5604 23292TIP3 H226451 5.795 6.508 0.386 0.4091 0.5529 -0.4236 23293TIP3 OH226452 6.108 0.940 2.024 0.0282 0.2347 -0.1542 23293TIP3 H126453 6.031 0.933 1.968 -0.5794 -0.8482 0.7818 23293TIP3 H226454 6.134 0.849 2.041 1.6767 0.5661 -0.6419 23294TIP3 OH226455 7.199 7.274 8.233 0.3014 -0.2190 0.0918 23294TIP3 H126456 7.256 7.207 8.195 -0.7767 -0.4787 -1.1201 23294TIP3 H226457 7.223 7.354 8.187 -1.3724 -0.6335 -1.6395 23295TIP3 OH226458 4.647 1.752 0.098 -0.6232 0.3665 0.3753 23295TIP3 H126459 4.597 1.734 0.018 -1.2772 0.3214 0.7948 23295TIP3 H226460 4.705 1.676 0.107 1.3204 1.4968 -1.4418 23296TIP3 OH226461 11.601 0.107 0.969 -0.3052 0.0125 -0.3539 23296TIP3 H126462 11.603 0.191 1.014 -1.2869 -0.2706 0.2479 23296TIP3 H226463 11.626 0.043 1.036 1.4315 -0.0990 -1.0582 23297TIP3 OH226464 8.555 0.575 4.995 0.0053 -0.1854 0.3840 23297TIP3 H126465 8.621 0.610 4.935 0.2136 -1.4020 -0.1291 23297TIP3 H226466 8.495 0.526 4.938 -0.5685 -0.2288 1.0120 23298TIP3 OH226467 6.755 4.104 9.576 0.0988 0.3572 -0.1868 23298TIP3 H126468 6.799 4.179 9.536 0.7719 -0.5500 -1.2102 23298TIP3 H226469 6.824 4.061 9.628 -0.4291 0.7573 0.8728 23299TIP3 OH226470 2.778 3.609 2.697 0.5321 -0.4658 0.2478 23299TIP3 H126471 2.704 3.588 2.754 0.4270 1.5129 0.9117 23299TIP3 H226472 2.759 3.564 2.614 -0.9253 -0.7490 0.7232 23300TIP3 OH226473 11.587 8.053 12.583 -0.0678 -0.4383 -0.6195 23300TIP3 H126474 11.536 8.005 12.518 0.7597 -0.4710 -1.2633 23300TIP3 H226475 11.541 8.039 12.666 -1.3089 -0.1493 -1.2472 23301TIP3 OH226476 9.848 9.372 4.135 -0.4579 0.0772 -0.2793 23301TIP3 H126477 9.882 9.282 4.131 0.8260 0.5685 -2.5850 23301TIP3 H226478 9.855 9.404 4.045 2.4475 3.6515 0.9723 23302TIP3 OH226479 9.865 5.893 1.535 -0.3204 -0.2018 -0.0804 23302TIP3 H126480 9.819 5.862 1.457 0.8930 -0.0800 -0.8863 23302TIP3 H226481 9.884 5.985 1.516 2.3812 -0.8344 -0.9102 23303TIP3 OH226482 3.267 11.075 9.359 -0.1754 -0.4382 0.1940 23303TIP3 H126483 3.296 11.071 9.450 -1.2065 0.2284 0.5764 23303TIP3 H226484 3.225 11.161 9.351 0.6717 -0.1133 -1.1603 23304TIP3 OH226485 1.119 10.583 10.321 -0.2925 -0.3886 0.0517 23304TIP3 H126486 1.163 10.646 10.265 -0.2988 -0.6101 -0.2044 23304TIP3 H226487 1.057 10.635 10.372 0.6319 0.0071 0.8091 23305TIP3 OH226488 0.292 4.357 1.389 -0.6632 0.0414 0.3261 23305TIP3 H126489 0.308 4.416 1.463 -0.0645 -1.1412 1.1827 23305TIP3 H226490 0.331 4.401 1.314 -1.6633 1.4734 0.6096 23306TIP3 OH226491 4.929 11.472 11.370 0.1578 -0.2915 -0.5507 23306TIP3 H126492 4.894 11.543 11.316 -0.2612 0.4851 0.7038 23306TIP3 H226493 4.856 11.410 11.378 -0.6483 0.7933 1.1391 23307TIP3 OH226494 6.344 9.023 1.421 0.7039 -0.1344 -0.2019 23307TIP3 H126495 6.295 8.949 1.385 -0.5835 0.7815 -0.4136 23307TIP3 H226496 6.290 9.054 1.494 1.2087 0.5959 -0.1283 23308TIP3 OH226497 5.525 4.495 10.405 -0.2015 0.2218 -0.5409 23308TIP3 H126498 5.600 4.444 10.374 0.3437 0.9585 -0.4831 23308TIP3 H226499 5.565 4.564 10.458 -0.7311 2.0135 -2.3674 23309TIP3 OH226500 4.271 3.997 3.032 0.4916 -0.5088 -0.2793 23309TIP3 H126501 4.243 4.049 2.956 1.5933 0.0676 -0.3064 23309TIP3 H226502 4.194 3.995 3.089 0.2866 0.7764 -0.4902 23310TIP3 OH226503 0.254 8.802 4.265 -0.7926 0.1855 0.6447 23310TIP3 H126504 0.228 8.866 4.330 -1.0186 0.6370 0.1086 23310TIP3 H226505 0.346 8.822 4.248 -0.4572 -0.5367 1.5175 23311TIP3 OH226506 0.351 1.019 11.503 0.5525 -0.2443 -0.1751 23311TIP3 H126507 0.329 1.048 11.414 1.4789 -1.1136 -0.7083 23311TIP3 H226508 0.329 0.926 11.504 0.5686 -0.2480 0.5048 23312TIP3 OH226509 10.185 3.760 9.141 -0.4209 0.0214 -0.6020 23312TIP3 H126510 10.229 3.795 9.217 -2.0100 0.6404 0.0825 23312TIP3 H226511 10.140 3.835 9.102 1.0277 -0.0881 -2.6901 23313TIP3 OH226512 0.423 3.071 1.795 -0.1429 0.3042 -0.3326 23313TIP3 H126513 0.425 3.116 1.711 -0.0659 1.8366 0.4586 23313TIP3 H226514 0.445 3.138 1.860 2.6713 -1.4347 0.6985 23314TIP3 OH226515 1.570 10.648 10.926 -0.1775 0.3046 -0.0273 23314TIP3 H126516 1.515 10.570 10.942 -2.2392 1.4424 -1.1454 23314TIP3 H226517 1.508 10.716 10.902 1.6062 2.2637 0.6431 23315TIP3 OH226518 3.148 1.218 0.374 0.3268 0.5337 0.0609 23315TIP3 H126519 3.206 1.251 0.305 -0.8325 2.1097 -0.2425 23315TIP3 H226520 3.080 1.169 0.327 0.4675 0.1547 0.2489 23316TIP3 OH226521 2.722 0.282 12.060 0.4539 -0.3710 -0.5471 23316TIP3 H126522 2.753 0.192 12.071 -1.1562 -0.8513 0.5310 23316TIP3 H226523 2.793 0.336 12.096 0.2687 -1.3969 1.5528 23317TIP3 OH226524 4.955 6.544 2.118 -0.2832 0.0823 -0.2888 23317TIP3 H126525 5.034 6.574 2.164 -0.2829 0.5175 -0.5716 23317TIP3 H226526 4.887 6.607 2.142 -0.1977 0.5151 -1.1536 23318TIP3 OH226527 5.458 8.553 1.232 -0.2012 0.1621 -0.1760 23318TIP3 H126528 5.510 8.633 1.221 0.4279 -0.0543 0.9465 23318TIP3 H226529 5.368 8.584 1.239 0.0248 0.7748 0.1697 23319TIP3 OH226530 9.581 6.408 2.945 -0.5103 -0.2054 -0.0734 23319TIP3 H126531 9.629 6.447 2.873 -0.0924 -0.0418 0.2860 23319TIP3 H226532 9.494 6.447 2.941 -0.8973 -1.1527 -1.2580 23320TIP3 OH226533 9.594 1.264 1.504 0.3915 0.4262 0.0381 23320TIP3 H126534 9.539 1.265 1.582 0.5144 1.9572 0.1528 23320TIP3 H226535 9.683 1.283 1.537 0.5986 0.1769 -0.3710 23321TIP3 OH226536 10.374 7.514 10.768 -0.1792 0.5472 -0.3354 23321TIP3 H126537 10.356 7.508 10.674 -2.1778 1.7436 -0.0830 23321TIP3 H226538 10.424 7.596 10.777 -0.5257 0.7551 -0.2919 23322TIP3 OH226539 6.228 4.852 3.921 -0.2533 -0.2449 0.4599 23322TIP3 H126540 6.194 4.763 3.920 -0.9691 0.0224 -0.3730 23322TIP3 H226541 6.311 4.846 3.873 -0.8378 -0.2866 -0.5921 23323TIP3 OH226542 10.120 4.763 10.277 -0.6920 0.5842 0.0417 23323TIP3 H126543 10.113 4.853 10.310 -0.4057 1.3207 -1.7584 23323TIP3 H226544 10.214 4.749 10.265 -0.8142 0.6049 -1.0605 23324TIP3 OH226545 11.334 1.052 10.866 0.5600 -0.5020 0.1911 23324TIP3 H126546 11.246 1.077 10.895 1.4348 0.8749 1.8883 23324TIP3 H226547 11.319 0.989 10.796 -1.7635 -2.1601 1.9951 23325TIP3 OH226548 3.990 6.227 3.573 -0.4450 0.4872 -0.3887 23325TIP3 H126549 4.050 6.296 3.546 -0.0338 -0.3812 -1.7824 23325TIP3 H226550 4.008 6.154 3.514 -2.1227 -0.1823 -0.1382 23326TIP3 OH226551 1.509 9.568 10.130 -0.2665 0.7468 -0.3732 23326TIP3 H126552 1.587 9.551 10.182 -0.6109 -0.0981 -0.1171 23326TIP3 H226553 1.528 9.649 10.083 0.9268 0.3135 -0.6482 23327TIP3 OH226554 2.826 4.663 2.997 0.1089 -0.1674 0.2560 23327TIP3 H126555 2.879 4.736 3.029 -1.3669 0.1660 2.1206 23327TIP3 H226556 2.865 4.585 3.036 0.2770 -0.1320 0.1620 23328TIP3 OH226557 9.678 8.801 1.356 -0.0284 0.0287 -0.2873 23328TIP3 H126558 9.592 8.760 1.346 -0.1437 0.1524 0.1716 23328TIP3 H226559 9.740 8.728 1.357 -0.3890 -0.3451 2.5115 23329TIP3 OH226560 10.595 7.351 10.002 0.3714 0.7371 -0.3997 23329TIP3 H126561 10.645 7.355 10.084 0.1212 2.6835 -0.2826 23329TIP3 H226562 10.573 7.259 9.992 -1.2464 0.6479 2.7499 23330TIP3 OH226563 7.978 8.915 4.589 -0.3701 -0.5525 -0.0860 23330TIP3 H126564 8.013 8.999 4.621 -1.0660 -0.4036 0.3145 23330TIP3 H226565 7.886 8.916 4.617 -0.1544 -1.8451 0.7133 23331TIP3 OH226566 6.447 10.116 2.324 -0.4937 0.5047 0.0969 23331TIP3 H126567 6.354 10.093 2.321 -0.4353 0.2542 0.1422 23331TIP3 H226568 6.449 10.203 2.363 -0.6164 -0.1223 1.6023 23332TIP3 OH226569 8.317 3.761 8.546 0.1376 -0.1914 -0.5561 23332TIP3 H126570 8.350 3.796 8.464 0.5005 0.1594 -0.2645 23332TIP3 H226571 8.280 3.676 8.523 0.7591 -0.3534 -0.9825 23333TIP3 OH226572 9.731 7.501 11.463 0.1542 0.3227 -0.2311 23333TIP3 H126573 9.737 7.410 11.433 -0.0029 0.2566 -0.0670 23333TIP3 H226574 9.725 7.494 11.558 3.1203 0.6380 0.0715 23334TIP3 OH226575 2.606 1.713 1.900 -0.1560 -0.1154 0.1134 23334TIP3 H126576 2.570 1.643 1.845 0.4009 1.1879 -2.0319 23334TIP3 H226577 2.698 1.718 1.875 -0.0923 1.0854 0.5315 23335TIP3 OH226578 11.059 1.179 10.809 0.4001 -0.1131 -0.2354 23335TIP3 H126579 10.997 1.112 10.839 -0.2281 0.3247 -0.5254 23335TIP3 H226580 11.064 1.241 10.882 1.1105 -0.5646 0.0996 23336TIP3 OH226581 3.546 5.667 0.005 0.7268 0.1904 -0.1112 23336TIP3 H126582 3.537 5.723 0.082 0.7634 0.5897 -0.3991 23336TIP3 H226583 3.524 5.579 0.037 0.1508 0.4527 0.2164 23337TIP3 OH226584 3.021 2.465 0.708 -0.0607 -0.2067 -0.0238 23337TIP3 H126585 2.942 2.517 0.691 0.1960 0.1625 -0.0986 23337TIP3 H226586 2.993 2.402 0.774 -0.3465 0.1101 0.1654 23338TIP3 OH226587 11.560 8.972 1.675 -0.4303 -0.0948 0.1718 23338TIP3 H126588 11.569 8.918 1.754 -0.0270 2.0154 1.6416 23338TIP3 H226589 11.633 8.944 1.619 -1.3285 -2.3552 -0.0042 23339TIP3 OH226590 7.194 6.784 9.027 -0.3117 0.3078 -0.0872 23339TIP3 H126591 7.250 6.862 9.027 0.1742 0.0575 2.1597 23339TIP3 H226592 7.192 6.757 9.119 0.5442 -3.0476 -0.9289 23340TIP3 OH226593 10.774 11.793 2.455 0.0026 -0.0011 0.0980 23340TIP3 H126594 10.813 11.726 2.511 0.3448 0.2075 0.1083 23340TIP3 H226595 10.762 11.749 2.371 0.4037 -0.0196 0.0477 23341TIP3 OH226596 4.133 4.188 2.423 0.0892 0.7410 0.1638 23341TIP3 H126597 4.066 4.195 2.491 0.1966 0.5010 0.2982 23341TIP3 H226598 4.095 4.231 2.347 -1.7754 -2.4870 -0.9434 23342TIP3 OH226599 1.550 4.917 1.991 -0.0184 -0.0769 -0.2881 23342TIP3 H126600 1.515 4.859 1.923 -0.3126 -0.1348 -0.0912 23342TIP3 H226601 1.534 5.005 1.957 2.8184 -0.0470 -1.8264 23343TIP3 OH226602 1.427 0.568 11.210 -0.4557 -0.2466 0.4998 23343TIP3 H126603 1.337 0.568 11.179 -0.7200 2.7399 0.9401 23343TIP3 H226604 1.445 0.660 11.231 1.9396 -1.0870 2.6249 23344TIP3 OH226605 8.499 6.288 2.958 -0.0226 -0.0007 -0.1318 23344TIP3 H126606 8.587 6.324 2.971 -0.4074 1.4086 -1.2206 23344TIP3 H226607 8.509 6.224 2.888 0.2837 -0.5428 0.3926 23345TIP3 OH226608 4.021 2.714 3.670 -0.5169 -0.4494 -0.0147 23345TIP3 H126609 4.103 2.759 3.649 -0.3156 -0.8937 -0.1915 23345TIP3 H226610 4.040 2.621 3.653 -1.0506 -0.5537 -0.0421 23346TIP3 OH226611 11.819 0.187 10.518 0.0722 0.5942 0.5718 23346TIP3 H126612 11.724 0.176 10.522 -0.0934 0.5697 -2.0472 23346TIP3 H226613 11.831 0.270 10.472 1.3110 0.2375 0.2242 23347TIP3 OH226614 2.504 1.112 10.268 0.4859 0.1306 0.4004 23347TIP3 H126615 2.419 1.071 10.254 1.1563 -0.7933 -1.3070 23347TIP3 H226616 2.484 1.201 10.295 -1.0547 0.6193 -2.0768 23348TIP3 OH226617 10.582 6.673 11.161 -0.2824 0.2024 -0.1786 23348TIP3 H126618 10.487 6.690 11.161 -0.2634 0.4756 1.4110 23348TIP3 H226619 10.597 6.620 11.083 -1.9115 -0.7237 0.0846 23349TIP3 OH226620 11.663 4.817 8.932 0.5604 -0.6708 1.0396 23349TIP3 H126621 11.682 4.878 9.003 0.3638 0.7150 -0.0371 23349TIP3 H226622 11.580 4.776 8.956 -1.2090 2.1324 0.2147 23350TIP3 OH226623 6.055 11.039 3.699 -0.0792 0.2660 -0.3158 23350TIP3 H126624 6.105 10.965 3.664 0.4901 0.7963 -0.6315 23350TIP3 H226625 5.979 10.998 3.740 -1.8198 -0.2990 -3.7849 23351TIP3 OH226626 4.107 6.010 3.405 0.7837 -0.1311 0.1913 23351TIP3 H126627 4.097 6.032 3.312 0.3962 -0.5673 0.1190 23351TIP3 H226628 4.072 5.920 3.411 1.7034 -0.4708 0.5781 23352TIP3 OH226629 7.570 10.078 2.873 0.1272 -0.1051 -0.2299 23352TIP3 H126630 7.480 10.065 2.844 -0.0349 0.4097 0.0456 23352TIP3 H226631 7.621 10.017 2.819 -0.1257 1.0303 -1.8340 23353TIP3 OH226632 6.456 3.050 10.341 -0.3596 -0.2088 -0.1355 23353TIP3 H126633 6.430 3.119 10.280 -0.6385 -0.6268 -0.4918 23353TIP3 H226634 6.478 2.976 10.285 -0.2268 -0.4679 0.2557 23354TIP3 OH226635 1.782 10.361 12.357 -0.5970 -0.3224 0.2217 23354TIP3 H126636 1.707 10.345 12.415 0.1566 0.7027 1.5401 23354TIP3 H226637 1.773 10.453 12.331 -1.2881 -0.9311 -1.9126 23355TIP3 OH226638 10.026 3.191 8.775 -1.1078 0.1009 -0.0489 23355TIP3 H126639 10.106 3.184 8.828 0.5410 1.2224 -2.2310 23355TIP3 H226640 9.956 3.164 8.834 0.7174 0.2741 2.3514 23356TIP3 OH226641 0.232 10.090 4.252 0.2358 0.0207 0.3702 23356TIP3 H126642 0.312 10.039 4.265 1.8705 2.1804 -0.4971 23356TIP3 H226643 0.228 10.149 4.327 -0.8224 -0.4072 0.6539 23357TIP3 OH226644 5.326 1.538 2.905 -0.2437 -0.3953 -0.0916 23357TIP3 H126645 5.236 1.542 2.936 -0.7190 1.1645 -1.5436 23357TIP3 H226646 5.373 1.492 2.974 -1.9344 -0.2482 1.2154 23358TIP3 OH226647 4.321 1.087 2.324 -0.2037 0.1886 -0.2787 23358TIP3 H126648 4.362 1.097 2.410 0.3958 -1.3125 -0.3634 23358TIP3 H226649 4.237 1.045 2.343 -0.3910 0.5228 -0.3672 23359TIP3 OH226650 10.591 3.620 12.717 0.7152 0.2895 0.0243 23359TIP3 H126651 10.657 3.562 12.755 0.7267 -0.0509 -0.5044 23359TIP3 H226652 10.605 3.613 12.622 -2.0957 -2.2490 -0.3582 23360TIP3 OH226653 8.412 2.029 0.366 0.3566 -0.1114 -0.3851 23360TIP3 H126654 8.484 2.024 0.304 0.0356 0.0158 -0.7726 23360TIP3 H226655 8.452 2.010 0.451 0.7355 -0.5990 -0.6712 23361TIP3 OH226656 3.135 1.484 4.412 -0.5316 -0.5834 -0.4367 23361TIP3 H126657 3.064 1.535 4.374 -0.3374 -0.6567 -0.8987 23361TIP3 H226658 3.203 1.482 4.345 -0.2872 -0.9258 -0.1869 23362TIP3 OH226659 3.643 2.726 12.214 -0.2878 -0.4429 -0.2827 23362TIP3 H126660 3.711 2.691 12.271 0.4773 0.7928 -0.4074 23362TIP3 H226661 3.664 2.819 12.205 -1.9897 -0.0283 -0.3429 23363TIP3 OH226662 4.745 10.651 10.498 -0.0663 0.4011 0.6589 23363TIP3 H126663 4.688 10.676 10.426 1.6546 0.4260 -0.7740 23363TIP3 H226664 4.730 10.557 10.510 -1.9003 0.7814 1.7616 23364TIP3 OH226665 0.738 1.693 13.077 0.1328 -0.1144 0.7551 23364TIP3 H126666 0.766 1.766 13.021 1.6610 -1.6064 -0.5543 23364TIP3 H226667 0.734 1.730 13.165 -0.9097 1.9643 -0.0958 23365TIP3 OH226668 1.511 6.227 12.415 0.5782 -0.3067 0.0090 23365TIP3 H126669 1.438 6.280 12.447 3.5274 2.6798 2.5389 23365TIP3 H226670 1.495 6.140 12.452 -0.2029 1.0822 3.2711 23366TIP3 OH226671 11.386 1.586 2.162 0.7525 -0.6316 0.1413 23366TIP3 H126672 11.324 1.550 2.226 0.1406 1.3633 0.7552 23366TIP3 H226673 11.460 1.525 2.164 0.5603 -0.9109 2.4483 23367TIP3 OH226674 1.526 -0.032 0.389 0.1461 0.3537 0.5345 23367TIP3 H126675 1.522 0.038 0.323 1.7688 0.2682 0.3076 23367TIP3 H226676 1.581 0.004 0.459 -2.1055 0.7217 2.2567 23368TIP3 OH226677 4.546 3.425 1.664 0.1467 0.1434 0.0559 23368TIP3 H126678 4.574 3.416 1.574 -0.2198 2.6842 -0.4131 23368TIP3 H226679 4.544 3.520 1.679 -1.5534 -0.1310 2.1552 23369TIP3 OH226680 10.136 11.016 0.903 -0.0899 0.5405 0.1372 23369TIP3 H126681 10.058 10.991 0.853 0.3082 -1.5062 0.4443 23369TIP3 H226682 10.201 10.950 0.880 1.0921 1.3699 1.0055 23370TIP3 OH226683 9.651 2.374 9.318 0.6321 -0.0215 -0.2240 23370TIP3 H126684 9.642 2.320 9.396 -0.6803 -0.6536 -0.7778 23370TIP3 H226685 9.724 2.433 9.337 0.1498 0.0415 1.5891 23371TIP3 OH226686 1.336 1.047 9.774 0.2465 -0.5958 -0.4185 23371TIP3 H126687 1.259 1.093 9.741 0.5973 -1.0289 -1.9115 23371TIP3 H226688 1.335 1.063 9.869 0.0187 1.9629 -0.7755 23372TIP3 OH226689 11.291 4.663 11.382 -0.0754 0.0460 -0.4496 23372TIP3 H126690 11.224 4.615 11.431 -1.4820 0.7479 -1.5792 23372TIP3 H226691 11.356 4.597 11.359 -0.6462 -0.7747 0.2260 23373TIP3 OH226692 11.499 3.069 0.369 0.4374 -0.2609 -0.6544 23373TIP3 H126693 11.511 3.138 0.433 -0.5792 0.3886 -1.1397 23373TIP3 H226694 11.420 3.094 0.320 -1.0451 -2.6361 0.3075 23374TIP3 OH226695 1.120 1.331 10.798 -0.4951 0.5555 0.2018 23374TIP3 H126696 1.215 1.318 10.805 -0.8125 -1.9479 0.9681 23374TIP3 H226697 1.093 1.360 10.885 -0.6208 -0.3983 0.4899 23375TIP3 OH226698 10.571 7.422 1.494 -0.1630 0.6207 0.1089 23375TIP3 H126699 10.504 7.423 1.562 -0.2320 0.6830 0.0405 23375TIP3 H226700 10.524 7.445 1.414 -0.3977 -1.0103 -0.2532 23376TIP3 OH226701 0.779 9.609 10.239 -0.6346 -0.0335 0.0858 23376TIP3 H126702 0.868 9.645 10.235 -0.1642 -1.2540 -1.1231 23376TIP3 H226703 0.772 9.573 10.328 0.0986 0.0276 0.1759 23377TIP3 OH226704 -0.025 7.793 0.434 -0.1023 0.5157 -0.6087 23377TIP3 H126705 0.061 7.797 0.392 0.0040 -4.0894 -1.3488 23377TIP3 H226706 -0.006 7.799 0.528 1.0878 -0.4532 -0.7622 23378TIP3 OH226707 10.258 4.499 3.497 -0.5918 0.2075 -0.3821 23378TIP3 H126708 10.350 4.482 3.475 -0.5441 -1.1514 0.7074 23378TIP3 H226709 10.262 4.550 3.578 -0.7251 -2.9871 1.7906 23379TIP3 OH226710 0.266 1.802 11.703 0.3129 0.0065 0.5592 23379TIP3 H126711 0.224 1.874 11.656 -0.3798 -0.8736 -0.2144 23379TIP3 H226712 0.197 1.737 11.712 0.8365 -0.4161 1.5631 23380TIP3 OH226713 5.532 0.143 9.511 0.7219 -0.2793 0.0436 23380TIP3 H126714 5.485 0.065 9.480 -0.2409 -0.0439 0.8585 23380TIP3 H226715 5.623 0.128 9.485 0.2636 -0.8842 -1.3167 23381TIP3 OH226716 7.909 4.715 2.721 0.0888 0.3886 -0.2871 23381TIP3 H126717 7.875 4.630 2.751 1.6195 -0.0045 0.4456 23381TIP3 H226718 7.909 4.709 2.626 -3.1121 0.9399 -0.4357 23382TIP3 OH226719 2.639 9.651 3.873 0.5008 -0.1302 -0.1373 23382TIP3 H126720 2.642 9.570 3.821 0.4769 -1.4667 1.7988 23382TIP3 H226721 2.711 9.642 3.935 0.4845 1.3544 0.1262 23383TIP3 OH226722 5.910 2.563 4.322 -0.0554 0.2742 0.6204 23383TIP3 H126723 5.834 2.616 4.297 -0.2234 -1.0839 -2.1110 23383TIP3 H226724 5.985 2.611 4.286 0.0047 -0.1704 0.1381 23384TIP3 OH226725 4.855 4.881 1.403 0.2105 -0.2952 -0.4366 23384TIP3 H126726 4.908 4.858 1.479 -0.6346 -1.7420 -0.2581 23384TIP3 H226727 4.919 4.906 1.336 1.1546 -2.0795 -0.2546 23385TIP3 OH226728 4.652 5.596 12.869 -0.6585 -0.0350 -0.5390 23385TIP3 H126729 4.575 5.628 12.917 -1.7416 -1.8639 -0.9787 23385TIP3 H226730 4.666 5.507 12.902 1.1249 0.1453 -0.6787 23386TIP3 OH226731 6.859 5.327 12.052 0.3686 0.0193 0.0858 23386TIP3 H126732 6.806 5.280 11.987 -0.7702 1.2179 0.0954 23386TIP3 H226733 6.800 5.338 12.127 0.7434 1.0822 0.2335 23387TIP3 OH226734 6.279 9.889 3.983 -0.4398 -0.2355 0.5447 23387TIP3 H126735 6.210 9.822 3.985 -1.1958 0.5350 1.0653 23387TIP3 H226736 6.231 9.972 3.987 0.5577 0.3029 1.7883 23388TIP3 OH226737 4.956 9.154 3.850 -0.2865 -0.2821 -0.0023 23388TIP3 H126738 4.905 9.078 3.822 -0.5312 -0.6137 1.2716 23388TIP3 H226739 4.926 9.171 3.940 -1.0546 2.0241 -0.6426 23389TIP3 OH226740 9.490 9.227 12.500 -0.9729 -0.3118 0.4614 23389TIP3 H126741 9.571 9.270 12.473 0.4121 -3.1802 -0.3125 23389TIP3 H226742 9.425 9.297 12.499 0.9126 1.5840 -1.5793 23390TIP3 OH226743 5.404 8.144 1.293 0.4451 -0.6833 -0.3538 23390TIP3 H126744 5.458 8.120 1.217 2.0462 0.0536 0.5017 23390TIP3 H226745 5.443 8.225 1.325 -2.4046 1.0016 -0.8359 23391TIP3 OH226746 10.432 10.801 12.399 -0.9098 0.7021 0.2584 23391TIP3 H126747 10.381 10.750 12.462 -1.2073 3.0998 2.1051 23391TIP3 H226748 10.503 10.742 12.372 -2.3465 -1.3224 0.7144 23392TIP3 OH226749 11.564 3.871 2.371 0.3760 0.4834 -0.1384 23392TIP3 H126750 11.582 3.783 2.337 -0.4128 0.2702 -0.0148 23392TIP3 H226751 11.502 3.858 2.442 -0.7568 1.2456 -0.9544 23393TIP3 OH226752 5.308 8.662 2.348 -0.5508 0.0134 0.6102 23393TIP3 H126753 5.240 8.655 2.415 -1.2507 -1.3561 -0.1981 23393TIP3 H226754 5.260 8.685 2.268 -0.0711 -0.8878 0.0501 23394TIP3 OH226755 3.388 3.783 2.691 0.6307 0.5920 0.0052 23394TIP3 H126756 3.409 3.851 2.627 0.1506 0.5891 -0.1555 23394TIP3 H226757 3.309 3.815 2.735 0.4950 0.2135 0.0373 23395TIP3 OH226758 6.560 3.268 11.340 0.1972 0.1961 0.1302 23395TIP3 H126759 6.560 3.363 11.344 0.8202 0.1881 0.4672 23395TIP3 H226760 6.473 3.242 11.371 -0.2167 0.6685 -0.5923 23396TIP3 OH226761 2.001 1.813 10.783 -0.7215 -0.0954 -0.2618 23396TIP3 H126762 2.034 1.747 10.843 -1.1751 -0.2887 -0.2210 23396TIP3 H226763 2.053 1.801 10.703 -0.8011 -0.5018 -0.2552 23397TIP3 OH226764 9.552 10.838 9.169 0.2746 0.4444 -0.1395 23397TIP3 H126765 9.488 10.896 9.209 0.5297 -0.4707 1.6992 23397TIP3 H226766 9.501 10.786 9.107 -0.1684 1.7668 -0.9258 23398TIP3 OH226767 3.305 8.655 9.820 -0.3524 -0.0018 0.1676 23398TIP3 H126768 3.211 8.651 9.835 -0.1481 -0.6855 1.4541 23398TIP3 H226769 3.337 8.566 9.839 0.6593 0.4539 0.7140 23399TIP3 OH226770 2.791 7.244 11.601 0.2992 -0.1332 -0.7513 23399TIP3 H126771 2.882 7.239 11.629 0.0306 -0.5084 0.0713 23399TIP3 H226772 2.740 7.216 11.677 -0.5226 0.3863 -1.0919 23400TIP3 OH226773 6.743 0.044 0.891 -0.0524 0.4421 0.3474 23400TIP3 H126774 6.706 0.130 0.908 3.0978 2.2904 -1.1954 23400TIP3 H226775 6.815 0.036 0.954 1.0451 -0.0580 -0.9256 23401TIP3 OH226776 8.428 6.844 3.056 0.1218 -0.0773 -0.2192 23401TIP3 H126777 8.430 6.749 3.069 -0.2916 0.1273 1.5378 23401TIP3 H226778 8.485 6.878 3.124 -1.3252 1.0501 0.4659 23402TIP3 OH226779 3.358 9.376 2.303 0.4833 -0.7032 -0.0732 23402TIP3 H126780 3.311 9.438 2.247 1.5118 -0.1321 -0.3159 23402TIP3 H226781 3.292 9.347 2.366 0.0732 0.9311 0.3023 23403TIP3 OH226782 6.021 2.892 10.503 0.4524 -0.0355 -0.4234 23403TIP3 H126783 6.008 2.910 10.596 -1.1883 0.0789 -0.6545 23403TIP3 H226784 6.115 2.875 10.495 0.4174 -1.4742 1.5039 23404TIP3 OH226785 0.808 1.168 10.118 -0.4375 0.1715 -0.3370 23404TIP3 H126786 0.729 1.116 10.103 -0.8726 0.9111 -0.6966 23404TIP3 H226787 0.850 1.127 10.193 0.9486 -2.6661 -2.5088 23405TIP3 OH226788 2.463 4.078 12.452 0.1535 -0.0614 -0.3939 23405TIP3 H126789 2.468 4.138 12.378 1.8906 0.3881 0.0214 23405TIP3 H226790 2.488 4.132 12.528 -0.8706 -0.6796 0.4059 23406TIP3 OH226791 7.233 9.284 8.720 1.0399 0.0505 -0.1419 23406TIP3 H126792 7.244 9.338 8.642 -0.1669 -0.6765 -0.8462 23406TIP3 H226793 7.139 9.267 8.724 1.2987 -1.3556 0.4910 23407TIP3 OH226794 4.795 6.298 12.155 -0.2223 -0.3602 -0.1644 23407TIP3 H126795 4.788 6.274 12.247 -0.4709 -0.6568 -0.2606 23407TIP3 H226796 4.842 6.225 12.115 1.5054 0.5770 0.0538 23408TIP3 OH226797 0.553 9.589 3.137 0.6759 -0.5940 -0.1300 23408TIP3 H126798 0.536 9.572 3.229 -1.3905 0.9226 -0.1794 23408TIP3 H226799 0.527 9.508 3.093 1.2153 -1.1505 0.5539 23409TIP3 OH226800 7.174 4.631 2.732 0.1214 -0.3748 0.4031 23409TIP3 H126801 7.258 4.659 2.767 0.4280 -1.8673 0.9479 23409TIP3 H226802 7.174 4.661 2.641 0.7619 0.5859 0.7102 23410TIP3 OH226803 1.192 3.443 10.257 -1.0372 0.0872 0.3924 23410TIP3 H126804 1.225 3.355 10.274 -0.3676 0.4958 1.2914 23410TIP3 H226805 1.254 3.501 10.302 -1.5881 1.0081 -0.0047 23411TIP3 OH226806 6.078 2.053 5.012 0.2005 0.6403 -0.5620 23411TIP3 H126807 6.080 2.066 5.107 0.9735 -2.5710 -0.0009 23411TIP3 H226808 5.987 2.035 4.992 0.4840 -2.3979 0.3432 23412TIP3 OH226809 2.507 5.545 1.330 0.1037 -0.6145 0.0090 23412TIP3 H126810 2.428 5.496 1.351 1.7139 -2.6201 1.8627 23412TIP3 H226811 2.480 5.637 1.334 -2.4461 -1.2211 -1.0240 23413TIP3 OH226812 4.523 6.877 4.287 0.4686 0.3761 -0.3951 23413TIP3 H126813 4.539 6.893 4.194 -0.0612 -1.7765 -0.9146 23413TIP3 H226814 4.526 6.782 4.296 0.1372 0.5107 1.7425 23414TIP3 OH226815 0.848 5.263 2.961 -0.5926 0.2237 0.3485 23414TIP3 H126816 0.933 5.286 2.999 -0.5670 0.4711 0.1456 23414TIP3 H226817 0.806 5.347 2.942 -0.1511 0.1265 -1.1917 23415TIP3 OH226818 7.685 7.952 4.895 -0.3417 -0.1766 -0.2463 23415TIP3 H126819 7.732 8.033 4.875 -0.7594 -0.5340 -3.2143 23415TIP3 H226820 7.593 7.973 4.876 -0.5810 -1.0686 -0.1230 23416TIP3 OH226821 10.065 10.826 10.848 -0.1776 0.2683 0.1403 23416TIP3 H126822 10.059 10.800 10.941 -1.4247 0.5818 0.1697 23416TIP3 H226823 10.107 10.751 10.805 1.0100 0.3832 1.0504 23417TIP3 OH226824 10.144 2.820 11.485 0.3160 -0.5512 -0.2705 23417TIP3 H126825 10.225 2.871 11.490 0.1800 -0.4706 1.5115 23417TIP3 H226826 10.136 2.779 11.571 -3.0657 1.7794 0.7278 23418TIP3 OH226827 9.281 5.114 11.588 0.0563 -0.6591 -0.3062 23418TIP3 H126828 9.200 5.157 11.562 -0.1145 1.4061 3.0379 23418TIP3 H226829 9.350 5.165 11.546 -0.2806 0.7550 0.7915 23419TIP3 OH226830 6.273 7.538 10.466 -0.3673 -0.0939 0.4400 23419TIP3 H126831 6.283 7.529 10.371 -0.2821 0.3975 0.4034 23419TIP3 H226832 6.362 7.552 10.498 -0.1954 -1.6644 0.7517 23420TIP3 OH226833 2.522 10.559 3.625 0.4597 -0.4466 0.2100 23420TIP3 H126834 2.546 10.643 3.663 1.0557 0.4499 -1.9948 23420TIP3 H226835 2.604 10.508 3.625 -0.2058 -1.7031 2.9392 23421TIP3 OH226836 8.353 4.013 0.053 -0.6619 -0.6165 -0.6858 23421TIP3 H126837 8.387 3.978 0.135 -0.5749 -2.0735 -1.3117 23421TIP3 H226838 8.258 4.003 0.060 -0.7053 -0.1436 -0.5205 23422TIP3 OH226839 6.151 0.509 3.995 0.1405 0.6425 -0.4703 23422TIP3 H126840 6.121 0.600 4.008 -0.8914 0.1651 0.6657 23422TIP3 H226841 6.087 0.471 3.935 -1.8233 -0.4392 2.1166 23423TIP3 OH226842 11.400 11.658 12.784 0.2701 -0.4281 -0.0365 23423TIP3 H126843 11.377 11.609 12.705 0.6946 -0.3435 -0.2149 23423TIP3 H226844 11.432 11.742 12.752 0.4231 -0.3833 0.2297 23424TIP3 OH226845 8.052 8.058 4.712 -0.2767 0.3149 1.2734 23424TIP3 H126846 8.039 8.006 4.791 -0.2229 0.4393 1.3646 23424TIP3 H226847 8.054 8.149 4.743 -1.7518 0.4722 0.9413 23425TIP3 OH226848 2.300 4.289 11.375 -0.2854 -0.5604 -0.2064 23425TIP3 H126849 2.228 4.260 11.318 0.0794 0.6962 -1.3465 23425TIP3 H226850 2.371 4.227 11.357 -0.1873 -0.1974 -1.1085 23426TIP3 OH226851 0.028 0.245 2.446 0.1014 0.2830 0.4355 23426TIP3 H126852 0.023 0.226 2.539 -2.3721 -0.4070 0.2150 23426TIP3 H226853 0.093 0.316 2.440 0.7020 -0.0054 2.5785 23427TIP3 OH226854 8.245 4.355 1.591 0.3044 -0.3013 -0.2524 23427TIP3 H126855 8.178 4.297 1.555 -0.8984 -1.0905 2.9378 23427TIP3 H226856 8.264 4.416 1.520 -1.1811 -2.2102 -2.4543 23428TIP3 OH226857 7.803 10.950 10.550 0.0035 0.2374 -0.1780 23428TIP3 H126858 7.714 10.940 10.515 -0.2595 0.9899 0.2477 23428TIP3 H226859 7.835 10.861 10.560 -1.9465 -0.2875 2.7958 23429TIP3 OH226860 5.534 0.560 9.398 0.5618 0.4361 0.0382 23429TIP3 H126861 5.483 0.491 9.440 2.4032 -1.7124 -1.0471 23429TIP3 H226862 5.474 0.635 9.394 -1.3010 -0.8538 1.8696 23430TIP3 OH226863 8.528 8.801 8.766 0.2601 0.0089 0.1892 23430TIP3 H126864 8.595 8.744 8.727 -0.3267 -0.5760 0.0287 23430TIP3 H226865 8.446 8.755 8.751 -0.4914 1.8685 -1.8126 23431TIP3 OH226866 8.631 5.769 3.679 -0.4381 0.0876 -0.1401 23431TIP3 H126867 8.582 5.695 3.715 1.1740 -0.6492 0.6348 23431TIP3 H226868 8.600 5.776 3.589 -0.5047 -1.6465 -0.2832 23432TIP3 OH226869 6.805 10.796 4.357 -0.1987 -0.0953 -0.2967 23432TIP3 H126870 6.746 10.761 4.424 -0.2740 -0.0319 -0.3298 23432TIP3 H226871 6.881 10.828 4.406 0.4811 -1.5177 -0.3694 23433TIP3 OH226872 5.405 11.529 8.533 -0.2044 -0.2445 -0.5916 23433TIP3 H126873 5.366 11.441 8.534 -0.3548 -0.1839 -1.0903 23433TIP3 H226874 5.455 11.532 8.452 1.4370 -0.5635 0.3637 23434TIP3 OH226875 0.847 3.101 10.614 0.1433 -0.5132 -0.3685 23434TIP3 H126876 0.780 3.103 10.546 -0.6200 -0.5361 0.3610 23434TIP3 H226877 0.916 3.045 10.579 0.0419 -0.0427 -1.3603 23435TIP3 OH226878 8.443 2.188 12.595 -0.3778 -0.1903 0.9328 23435TIP3 H126879 8.402 2.167 12.679 0.7419 1.6752 2.0016 23435TIP3 H226880 8.435 2.283 12.587 -2.0385 -0.4528 -1.9723 23436TIP3 OH226881 3.374 7.385 10.843 0.2867 0.1156 -0.0902 23436TIP3 H126882 3.363 7.310 10.784 0.2231 -0.5219 0.7150 23436TIP3 H226883 3.319 7.453 10.805 -0.2631 -0.4957 -0.4191 23437TIP3 OH226884 9.055 10.991 0.740 0.4961 0.4861 0.2917 23437TIP3 H126885 9.007 10.909 0.747 -1.5292 1.6863 1.3591 23437TIP3 H226886 9.136 10.968 0.694 -0.7096 -1.7879 -0.8367 23438TIP3 OH226887 9.639 6.559 12.812 -0.2928 -0.1102 -0.5851 23438TIP3 H126888 9.603 6.586 12.728 -0.5232 0.3448 -0.3433 23438TIP3 H226889 9.577 6.492 12.844 -0.6454 0.2940 -0.4114 23439TIP3 OH226890 3.572 8.532 3.923 -0.2485 -0.1569 -0.5030 23439TIP3 H126891 3.477 8.521 3.914 -0.3701 -1.7557 1.7884 23439TIP3 H226892 3.585 8.627 3.919 -1.8050 0.0652 -1.6463 23440TIP3 OH226893 1.299 6.607 2.377 -0.1843 -0.2496 -0.5299 23440TIP3 H126894 1.296 6.535 2.314 -1.7346 -0.6317 -0.0638 23440TIP3 H226895 1.390 6.610 2.406 0.4039 -0.5107 -2.2655 23441TIP3 OH226896 9.137 9.496 3.687 0.4021 -0.0636 -0.7662 23441TIP3 H126897 9.086 9.480 3.608 0.6427 1.6619 -1.3228 23441TIP3 H226898 9.199 9.565 3.662 0.4081 0.6054 0.9532 23442TIP3 OH226899 7.156 0.664 12.015 0.0756 -0.3054 -0.1254 23442TIP3 H126900 7.244 0.701 12.009 -0.1563 0.2543 -0.1254 23442TIP3 H226901 7.108 0.725 12.070 -0.4753 -0.2997 -0.6053 23443TIP3 OH226902 7.959 4.292 1.142 0.0711 0.5146 0.1988 23443TIP3 H126903 7.873 4.302 1.102 0.3011 1.9077 0.0051 23443TIP3 H226904 8.017 4.270 1.070 0.0277 0.4444 0.1851 23444TIP3 OH226905 5.878 8.265 12.260 -0.4813 -0.4752 0.7026 23444TIP3 H126906 5.926 8.341 12.229 -1.4987 0.2739 0.9149 23444TIP3 H226907 5.912 8.192 12.208 0.7882 0.0380 0.7696 23445TIP3 OH226908 11.731 7.100 11.619 0.1708 -0.3982 0.3940 23445TIP3 H126909 11.706 7.152 11.695 -0.5496 0.0425 -0.1283 23445TIP3 H226910 11.713 7.157 11.544 2.4038 -0.1871 -0.0554 23446TIP3 OH226911 11.180 8.441 0.707 0.4217 0.4587 0.1030 23446TIP3 H126912 11.121 8.502 0.664 -1.3063 -0.3272 1.2214 23446TIP3 H226913 11.254 8.431 0.647 -1.3883 0.1738 -2.1948 23447TIP3 OH226914 8.771 6.262 11.652 -0.3759 -0.4797 0.0106 23447TIP3 H126915 8.746 6.243 11.562 1.0001 -0.8347 -0.3238 23447TIP3 H226916 8.707 6.214 11.705 -1.3287 -0.0903 -0.7518 23448TIP3 OH226917 7.821 8.191 3.686 -0.2190 0.5424 0.0565 23448TIP3 H126918 7.795 8.223 3.772 1.0917 0.4898 0.4991 23448TIP3 H226919 7.917 8.191 3.689 -0.1380 1.0371 -1.5803 23449TIP3 OH226920 0.295 9.972 0.866 -0.1716 -0.0877 0.3951 23449TIP3 H126921 0.289 10.052 0.917 -1.0610 -0.2489 0.5482 23449TIP3 H226922 0.346 9.912 0.921 0.4765 0.3542 0.2875 23450TIP3 OH226923 5.138 9.071 0.818 0.2127 -0.2465 -0.3692 23450TIP3 H126924 5.103 9.013 0.885 0.7062 0.8398 0.8522 23450TIP3 H226925 5.078 9.061 0.744 -0.5292 -1.1980 0.3423 23451TIP3 OH226926 10.565 8.361 9.033 1.2242 -0.4654 0.8937 23451TIP3 H126927 10.577 8.366 8.939 -1.7961 0.9265 0.4687 23451TIP3 H226928 10.595 8.446 9.066 -0.5993 0.2977 0.7081 23452TIP3 OH226929 8.334 6.535 0.562 0.5942 0.8155 -0.4010 23452TIP3 H126930 8.317 6.558 0.470 -0.8173 1.2472 -0.0593 23452TIP3 H226931 8.427 6.513 0.564 0.5975 0.5140 -1.9959 23453TIP3 OH226932 10.630 8.664 11.103 0.0822 -0.1457 0.3655 23453TIP3 H126933 10.667 8.589 11.150 1.2544 1.8595 2.9597 23453TIP3 H226934 10.702 8.696 11.048 -0.3517 -0.7670 -0.5829 23454TIP3 OH226935 0.359 10.108 3.122 0.1394 0.8476 -0.9276 23454TIP3 H126936 0.272 10.122 3.161 0.8181 0.2665 0.9153 23454TIP3 H226937 0.364 10.014 3.106 1.4793 0.3279 1.8784 23455TIP3 OH226938 2.902 4.477 10.609 -0.0758 0.2130 0.4688 23455TIP3 H126939 2.866 4.537 10.544 -0.4662 1.7309 2.0170 23455TIP3 H226940 2.983 4.519 10.638 0.6316 -0.9515 0.2692 23456TIP3 OH226941 6.483 5.368 8.200 0.6552 -0.0057 -0.3680 23456TIP3 H126942 6.562 5.357 8.147 0.7430 -0.3868 -0.1677 23456TIP3 H226943 6.494 5.452 8.243 0.3404 0.5555 -1.3517 23457TIP3 OH226944 11.622 0.997 11.513 0.3089 -0.1413 -0.1475 23457TIP3 H126945 11.526 1.001 11.516 0.3120 -0.5174 0.9066 23457TIP3 H226946 11.645 0.930 11.577 1.2620 -0.4685 -0.8136 23458TIP3 OH226947 0.301 9.378 1.426 -0.2773 -0.0913 -0.1562 23458TIP3 H126948 0.377 9.412 1.475 0.7199 -1.5090 -0.6628 23458TIP3 H226949 0.292 9.438 1.352 0.0823 0.3205 0.1222 23459TIP3 OH226950 7.118 4.265 1.876 0.3552 0.4534 0.3472 23459TIP3 H126951 7.155 4.233 1.958 4.0959 1.8372 -0.5947 23459TIP3 H226952 7.140 4.359 1.874 -0.8999 0.7834 -1.6069 23460TIP3 OH226953 11.411 9.544 2.260 0.1003 -0.8768 -0.0411 23460TIP3 H126954 11.388 9.491 2.183 2.6862 -1.3379 -0.5654 23460TIP3 H226955 11.422 9.480 2.330 0.4867 -0.7540 0.0118 23461TIP3 OH226956 5.709 9.668 9.987 0.0588 -0.0485 -0.2182 23461TIP3 H126957 5.800 9.658 9.960 1.2063 4.2169 1.1735 23461TIP3 H226958 5.661 9.683 9.906 1.0221 -0.1542 -0.8271 23462TIP3 OH226959 2.825 10.879 2.097 -0.2071 -0.5864 -0.3161 23462TIP3 H126960 2.815 10.888 2.003 -0.8511 1.1917 -0.1215 23462TIP3 H226961 2.919 10.861 2.110 -0.1845 -1.2083 -1.2921 23463TIP3 OH226962 3.762 3.377 3.341 -0.1230 -0.1882 0.1589 23463TIP3 H126963 3.725 3.366 3.253 -1.1371 -0.7609 0.6468 23463TIP3 H226964 3.750 3.292 3.383 -1.0577 0.5049 1.3758 23464TIP3 OH226965 8.391 6.551 9.239 0.1777 0.7005 -0.6282 23464TIP3 H126966 8.411 6.642 9.263 -1.2874 0.5316 1.5630 23464TIP3 H226967 8.316 6.558 9.180 -1.8174 0.9446 1.7428 23465TIP3 OH226968 10.391 8.080 11.929 -0.2725 -0.1411 0.5297 23465TIP3 H126969 10.376 8.165 11.970 -0.2371 0.6223 -0.9951 23465TIP3 H226970 10.303 8.045 11.914 -0.2858 -0.4241 1.2050 23466TIP3 OH226971 9.616 6.146 1.757 0.0192 -0.4594 0.3171 23466TIP3 H126972 9.550 6.111 1.697 0.9099 -1.1666 -0.2736 23466TIP3 H226973 9.686 6.176 1.699 0.4578 -0.2368 0.9632 23467TIP3 OH226974 9.928 9.829 2.808 1.0471 -0.4231 -0.6187 23467TIP3 H126975 9.951 9.845 2.717 -0.8814 -0.7117 -1.1934 23467TIP3 H226976 9.907 9.915 2.844 0.8762 -0.4181 -0.7301 23468TIP3 OH226977 5.846 8.226 9.823 -0.0359 -1.0263 0.2264 23468TIP3 H126978 5.815 8.213 9.734 -0.8533 -1.4802 0.5628 23468TIP3 H226979 5.767 8.219 9.877 0.5510 -1.4807 1.0499 23469TIP3 OH226980 1.727 1.922 10.056 0.4668 0.3706 0.4274 23469TIP3 H126981 1.789 1.935 9.984 -0.6756 1.2938 -0.4349 23469TIP3 H226982 1.687 1.837 10.037 1.5868 -0.3238 1.1001 23470TIP3 OH226983 7.235 9.412 2.164 0.1073 0.2242 -0.3546 23470TIP3 H126984 7.252 9.401 2.257 1.1678 -1.8257 -0.7381 23470TIP3 H226985 7.235 9.507 2.150 0.9097 0.5342 1.5525 23471TIP3 OH226986 4.955 8.402 10.677 -0.4445 0.9723 0.6165 23471TIP3 H126987 5.013 8.477 10.692 -0.6472 0.9474 1.6261 23471TIP3 H226988 4.881 8.438 10.628 -0.1121 1.2364 0.2987 23472TIP3 OH226989 5.555 5.858 11.136 -0.4946 -0.1649 -0.6413 23472TIP3 H126990 5.491 5.873 11.067 0.1445 0.7977 -1.0576 23472TIP3 H226991 5.637 5.844 11.090 0.4210 2.8126 -0.1245 23473TIP3 OH226992 9.105 8.366 4.107 -0.0929 0.3579 -0.0478 23473TIP3 H126993 9.104 8.292 4.046 -0.5973 -0.2630 0.6918 23473TIP3 H226994 9.041 8.342 4.174 -0.4830 1.6130 0.0473 23474TIP3 OH226995 0.404 5.194 1.517 -0.7203 -0.1618 -0.5315 23474TIP3 H126996 0.489 5.156 1.537 0.4455 3.0601 1.4377 23474TIP3 H226997 0.416 5.238 1.433 -0.8848 -0.8016 -0.8982 23475TIP3 OH226998 5.449 0.612 0.961 -0.2343 -0.2719 0.2147 23475TIP3 H126999 5.525 0.576 0.915 0.5772 2.0136 -0.3693 23475TIP3 H227000 5.452 0.572 1.048 2.3213 0.5599 0.5987 23476TIP3 OH227001 1.028 5.123 9.904 -0.0992 0.1680 0.1403 23476TIP3 H127002 1.034 5.210 9.943 3.1582 0.0725 0.1359 23476TIP3 H227003 0.977 5.135 9.825 -0.3088 1.9315 0.5013 23477TIP3 OH227004 4.141 10.308 10.930 0.2651 0.2924 -0.2240 23477TIP3 H127005 4.116 10.215 10.932 0.1933 0.3177 0.4189 23477TIP3 H227006 4.206 10.317 11.000 -1.4729 1.1846 1.3828 23478TIP3 OH227007 10.426 1.503 0.040 -0.3694 0.1385 0.3479 23478TIP3 H127008 10.510 1.473 0.006 0.8328 3.8901 -0.4719 23478TIP3 H227009 10.371 1.514 -0.038 -0.5574 0.6212 0.5456 23479TIP3 OH227010 5.370 6.736 4.233 -0.4583 -0.0061 -0.3728 23479TIP3 H127011 5.457 6.776 4.236 -0.5583 0.1650 0.8881 23479TIP3 H227012 5.313 6.800 4.275 -0.9655 -0.6627 -0.0474 23480TIP3 OH227013 0.436 6.152 0.679 0.4679 0.5511 -0.1191 23480TIP3 H127014 0.514 6.135 0.732 0.4608 0.9110 0.0127 23480TIP3 H227015 0.437 6.083 0.612 -1.2094 -1.8963 2.1632 23481TIP3 OH227016 2.932 7.928 11.054 -0.4506 -0.5265 0.2125 23481TIP3 H127017 3.026 7.944 11.052 -0.5013 -0.2639 -2.0802 23481TIP3 H227018 2.892 8.015 11.050 -0.7745 -0.6803 0.0074 23482TIP3 OH227019 2.429 2.872 8.751 0.3093 -0.0071 0.4647 23482TIP3 H127020 2.431 2.796 8.694 1.1762 -0.3200 0.9034 23482TIP3 H227021 2.425 2.947 8.691 0.6418 -0.3535 0.0091 23483TIP3 OH227022 11.249 9.354 11.274 0.4950 0.0522 -0.1156 23483TIP3 H127023 11.276 9.389 11.359 0.0998 -2.2023 1.0205 23483TIP3 H227024 11.281 9.264 11.274 1.9568 0.4632 -3.1058 23484TIP3 OH227025 2.638 8.636 13.131 -0.4551 -0.3425 -0.1600 23484TIP3 H127026 2.691 8.590 13.066 -0.6862 -0.6311 -0.1494 23484TIP3 H227027 2.686 8.626 13.213 0.0183 0.3280 -0.3450 23485TIP3 OH227028 3.556 11.010 1.172 -0.0828 0.1960 0.3938 23485TIP3 H127029 3.603 10.927 1.168 -0.1610 0.1264 0.9450 23485TIP3 H227030 3.498 11.008 1.096 0.3284 -0.0024 0.0827 23486TIP3 OH227031 3.708 5.040 12.636 0.0996 0.0416 -0.0707 23486TIP3 H127032 3.636 5.064 12.578 2.6226 1.4309 -2.9071 23486TIP3 H227033 3.709 5.108 12.703 -0.6226 0.5675 -0.5717 23487TIP3 OH227034 8.323 11.733 3.861 -0.1743 0.4020 0.3797 23487TIP3 H127035 8.264 11.693 3.926 0.7911 0.6675 1.4553 23487TIP3 H227036 8.285 11.709 3.777 -0.8980 -0.8318 1.0228 23488TIP3 OH227037 8.387 0.884 9.767 -0.6146 -0.3185 -0.0014 23488TIP3 H127038 8.373 0.963 9.716 2.1264 -1.5510 -3.0438 23488TIP3 H227039 8.438 0.913 9.843 -0.5526 0.9579 -0.5111 23489TIP3 OH227040 10.237 10.352 10.100 -0.1374 -0.2367 -0.0951 23489TIP3 H127041 10.291 10.430 10.088 -2.1239 1.6369 2.2793 23489TIP3 H227042 10.169 10.359 10.033 0.4282 -0.7125 -0.7467 23490TIP3 OH227043 1.607 3.458 3.030 -0.0468 -0.1533 0.1430 23490TIP3 H127044 1.638 3.533 3.079 -0.2894 0.8344 -1.1681 23490TIP3 H227045 1.664 3.386 3.057 0.5344 0.6169 1.0108 23491TIP3 OH227046 2.963 6.564 12.836 0.2500 0.1783 0.2413 23491TIP3 H127047 2.995 6.507 12.905 0.0045 0.6932 0.7872 23491TIP3 H227048 3.034 6.627 12.822 1.0304 -0.9445 -1.1967 23492TIP3 OH227049 8.323 0.622 1.789 -0.0206 -0.0266 -0.2693 23492TIP3 H127050 8.235 0.587 1.776 -0.7322 1.1896 0.9724 23492TIP3 H227051 8.371 0.598 1.709 -1.4493 -0.7580 -0.9427 23493TIP3 OH227052 3.686 11.140 1.669 0.1247 -0.0654 0.4653 23493TIP3 H127053 3.733 11.061 1.643 -2.5097 -0.6423 -3.2967 23493TIP3 H227054 3.636 11.114 1.746 -0.4357 -2.0425 -0.5125 23494TIP3 OH227055 3.434 0.272 1.631 0.2281 -0.4306 0.2118 23494TIP3 H127056 3.525 0.300 1.619 -0.2222 0.4701 -1.4154 23494TIP3 H227057 3.426 0.194 1.576 -0.0543 -0.3555 0.1486 23495TIP3 OH227058 3.932 6.466 9.710 0.4407 0.3822 -0.4330 23495TIP3 H127059 4.026 6.454 9.723 0.2423 -0.8371 0.0101 23495TIP3 H227060 3.909 6.403 9.641 -0.1860 0.1015 0.0179 23496TIP3 OH227061 5.051 7.100 10.292 -0.6193 -0.3983 0.3618 23496TIP3 H127062 4.986 7.038 10.326 0.3284 -2.4709 -1.3395 23496TIP3 H227063 5.034 7.181 10.339 -3.3043 -1.3452 1.2160 23497TIP3 OH227064 4.516 2.972 4.817 0.4034 0.1309 -0.2746 23497TIP3 H127065 4.558 2.886 4.811 -0.3725 -0.6483 3.1214 23497TIP3 H227066 4.583 3.033 4.787 2.1420 -1.4357 0.1757 23498TIP3 OH227067 6.798 0.124 2.128 0.3518 0.1729 -0.3047 23498TIP3 H127068 6.725 0.066 2.148 1.2501 -0.3494 1.7588 23498TIP3 H227069 6.858 0.071 2.076 0.2335 -0.0954 -0.1685 23499TIP3 OH227070 5.170 1.303 10.985 -0.1716 -0.2205 -0.8196 23499TIP3 H127071 5.248 1.291 10.931 -0.2326 -2.1383 -0.5443 23499TIP3 H227072 5.149 1.215 11.017 -1.6119 0.4807 0.2767 23500TIP3 OH227073 6.119 7.439 4.553 0.4324 -0.3046 -0.1413 23500TIP3 H127074 6.057 7.471 4.618 -0.2378 -0.2806 -0.7787 23500TIP3 H227075 6.122 7.344 4.567 -0.6471 -0.4633 -0.8517 23501TIP3 OH227076 1.819 8.749 12.708 -0.2742 0.4179 0.6161 23501TIP3 H127077 1.887 8.793 12.657 0.6460 1.1548 2.3826 23501TIP3 H227078 1.741 8.750 12.651 1.0846 -0.2654 -1.3762 23502TIP3 OH227079 4.008 2.617 2.364 0.0756 0.3310 0.1642 23502TIP3 H127080 4.017 2.524 2.382 -1.3898 0.2751 0.7371 23502TIP3 H227081 4.098 2.650 2.365 0.8371 -1.3965 -2.1134 23503TIP3 OH227082 5.087 0.099 9.274 0.4033 0.5852 0.0423 23503TIP3 H127083 5.127 0.135 9.353 0.6972 -1.6075 0.9704 23503TIP3 H227084 5.005 0.147 9.264 0.5407 1.1626 1.4742 23504TIP3 OH227085 9.751 7.846 8.570 -0.2345 -0.1295 -0.0243 23504TIP3 H127086 9.722 7.891 8.491 1.7364 0.3692 -0.5349 23504TIP3 H227087 9.802 7.772 8.538 0.5142 0.0310 0.7584 23505TIP3 OH227088 1.576 3.745 9.471 0.3977 -0.3079 -0.0235 23505TIP3 H127089 1.518 3.780 9.404 0.5829 1.8294 0.8494 23505TIP3 H227090 1.527 3.674 9.511 -2.5294 2.5352 1.9128 23506TIP3 OH227091 11.511 4.202 9.569 0.3096 -0.4877 0.1215 23506TIP3 H127092 11.548 4.289 9.583 -0.4902 0.0170 -0.7444 23506TIP3 H227093 11.457 4.186 9.646 -0.9939 0.5933 -0.5152 23507TIP3 OH227094 4.348 1.256 2.778 -0.6506 0.0643 0.2027 23507TIP3 H127095 4.381 1.312 2.707 1.0625 0.4103 1.2161 23507TIP3 H227096 4.321 1.318 2.846 -2.1139 -0.2771 -0.0237 23508TIP3 OH227097 7.549 7.982 12.955 -0.6088 0.4777 -0.0285 23508TIP3 H127098 7.539 7.928 13.034 -0.6113 0.4078 -0.0755 23508TIP3 H227099 7.556 8.071 12.988 -1.3713 0.5297 0.0114 23509TIP3 OH227100 6.715 1.983 11.970 -0.6611 0.4856 -0.2212 23509TIP3 H127101 6.743 2.054 11.912 0.6109 0.5336 0.4083 23509TIP3 H227102 6.631 1.955 11.935 -0.2673 0.9903 -1.6541 23510TIP3 OH227103 3.216 5.947 10.709 -0.3425 -0.4032 0.2523 23510TIP3 H127104 3.309 5.939 10.732 -0.0162 1.7681 -0.0551 23510TIP3 H227105 3.216 5.996 10.627 -1.7526 2.0010 1.5608 23511TIP3 OH227106 2.199 4.830 2.688 0.2941 -0.6762 -0.0220 23511TIP3 H127107 2.127 4.860 2.633 -0.6428 -1.5375 0.7217 23511TIP3 H227108 2.158 4.776 2.755 1.3438 0.7454 1.8508 23512TIP3 OH227109 7.156 3.574 12.860 0.2689 0.4561 0.5794 23512TIP3 H127110 7.156 3.525 12.778 0.8369 1.1494 0.1474 23512TIP3 H227111 7.205 3.654 12.839 1.8505 -0.0736 2.0162 23513TIP3 OH227112 0.888 4.558 8.683 0.3300 -0.0828 0.5498 23513TIP3 H127113 0.967 4.505 8.698 -0.3384 -0.6026 2.5047 23513TIP3 H227114 0.854 4.526 8.600 0.6610 -1.8558 1.0457 23514TIP3 OH227115 11.401 1.314 3.212 0.6436 -0.4290 0.0775 23514TIP3 H127116 11.429 1.261 3.138 0.5783 0.2261 -0.4220 23514TIP3 H227117 11.481 1.357 3.243 0.3231 1.0344 -1.0223 23515TIP3 OH227118 1.155 4.450 12.130 -0.5377 -0.0339 0.5215 23515TIP3 H127119 1.196 4.408 12.055 2.6728 1.9086 1.0037 23515TIP3 H227120 1.083 4.392 12.154 -0.1451 -1.9772 -2.4803 23516TIP3 OH227121 10.033 4.700 9.885 -0.3332 -0.2144 0.2488 23516TIP3 H127122 10.042 4.624 9.827 -1.2581 1.2922 -2.0196 23516TIP3 H227123 10.001 4.664 9.967 0.7285 -2.4299 -0.2502 23517TIP3 OH227124 7.784 10.921 4.459 0.0295 0.4215 0.1237 23517TIP3 H127125 7.857 10.974 4.427 1.6265 -0.7050 1.6766 23517TIP3 H227126 7.820 10.832 4.464 -1.7771 -0.3632 -0.0085 23518TIP3 OH227127 2.082 11.285 10.114 -0.0310 0.1102 1.2906 23518TIP3 H127128 2.148 11.355 10.110 3.4029 -2.8535 1.4050 23518TIP3 H227129 2.115 11.225 10.181 -0.6291 -3.5633 -1.4505 23519TIP3 OH227130 7.097 11.577 11.697 0.3938 0.5133 0.2483 23519TIP3 H127131 7.176 11.538 11.736 0.0554 0.2842 0.7110 23519TIP3 H227132 7.069 11.514 11.631 0.0391 0.1295 0.7629 23520TIP3 OH227133 7.706 10.254 9.778 -0.2504 -0.7075 0.1205 23520TIP3 H127134 7.642 10.290 9.840 1.1001 -0.4371 1.4216 23520TIP3 H227135 7.701 10.159 9.790 -2.4662 -0.9467 -1.9462 23521TIP3 OH227136 6.925 10.715 0.845 0.1186 -0.2825 0.3979 23521TIP3 H127137 6.921 10.621 0.862 -0.6807 -0.5372 -1.0268 23521TIP3 H227138 6.866 10.729 0.771 0.5267 1.2870 0.3193 23522TIP3 OH227139 1.031 1.493 12.477 0.4815 -0.0560 -0.3711 23522TIP3 H127140 0.937 1.482 12.492 0.2851 0.4362 -1.1978 23522TIP3 H227141 1.039 1.582 12.443 1.2585 -0.0781 -0.2531 23523TIP3 OH227142 6.079 2.779 9.025 0.8571 0.3018 -0.4500 23523TIP3 H127143 6.028 2.745 8.952 -3.0220 0.9515 1.6671 23523TIP3 H227144 6.119 2.701 9.065 -0.0562 -0.5320 -1.1222 23524TIP3 OH227145 6.677 1.244 1.550 -0.4064 -0.3072 0.1239 23524TIP3 H127146 6.633 1.289 1.478 1.5917 -0.8052 -1.5408 23524TIP3 H227147 6.607 1.209 1.604 -1.9805 1.2076 -0.8583 23525TIP3 OH227148 4.111 0.008 4.606 0.1927 0.2681 -0.1035 23525TIP3 H127149 4.200 0.018 4.573 -0.5684 1.9935 -1.7729 23525TIP3 H227150 4.105 0.071 4.678 -0.0287 1.0237 -0.7760 23526TIP3 OH227151 10.597 8.239 8.453 -0.5130 -0.0690 -0.3053 23526TIP3 H127152 10.628 8.314 8.403 0.9394 -0.5500 -0.1765 23526TIP3 H227153 10.616 8.261 8.544 1.0750 -1.0531 -0.3533 23527TIP3 OH227154 4.260 1.235 1.967 0.1973 -0.0734 -0.1658 23527TIP3 H127155 4.220 1.219 1.881 -0.0587 2.9162 -0.7175 23527TIP3 H227156 4.344 1.190 1.963 -0.2635 -0.8502 -1.5993 23528TIP3 OH227157 9.616 6.938 12.601 0.2934 -0.0292 0.0733 23528TIP3 H127158 9.581 6.852 12.625 0.3475 -0.4562 -1.2629 23528TIP3 H227159 9.539 6.987 12.571 0.0411 0.8887 2.0698 23529TIP3 OH227160 3.228 5.753 0.134 -0.0142 -0.0778 0.3774 23529TIP3 H127161 3.225 5.665 0.173 3.0082 -0.6362 -0.4376 23529TIP3 H227162 3.308 5.792 0.168 0.6189 0.9355 -2.0480 23530TIP3 OH227163 7.239 6.871 3.409 -0.0481 -0.4302 -0.0745 23530TIP3 H127164 7.301 6.877 3.481 -0.7720 0.3915 0.5028 23530TIP3 H227165 7.229 6.961 3.379 0.5558 -0.8042 -1.4916 23531TIP3 OH227166 4.036 4.767 0.218 1.2700 -0.3482 -0.3637 23531TIP3 H127167 4.038 4.845 0.164 -0.4706 -0.2040 -0.2874 23531TIP3 H227168 3.983 4.791 0.294 0.3446 -1.6955 -0.5351 23532TIP3 OH227169 5.364 7.679 0.361 0.1110 -0.0799 0.1277 23532TIP3 H127170 5.351 7.663 0.455 -0.5148 -2.5282 -0.3004 23532TIP3 H227171 5.429 7.613 0.335 -0.5944 -0.2160 -1.3738 23533TIP3 OH227172 4.132 1.155 1.651 0.1196 0.1576 -0.2536 23533TIP3 H127173 4.215 1.199 1.630 0.0964 -0.3531 -1.5032 23533TIP3 H227174 4.158 1.076 1.699 0.3866 -0.1231 -0.8490 23534TIP3 OH227175 1.409 4.883 10.183 -0.5278 -0.0930 0.5599 23534TIP3 H127176 1.409 4.873 10.278 0.3744 0.0355 0.5773 23534TIP3 H227177 1.392 4.794 10.150 0.6985 -0.4360 0.8221 23535TIP3 OH227178 5.361 6.967 2.984 -0.1364 0.1905 0.0359 23535TIP3 H127179 5.302 7.010 3.045 0.1860 -0.5071 0.8570 23535TIP3 H227180 5.315 6.971 2.900 -0.2320 1.8676 0.1333 23536TIP3 OH227181 9.693 2.510 9.647 -0.4872 -0.5284 0.3653 23536TIP3 H127182 9.688 2.571 9.721 0.2692 0.2680 -0.2301 23536TIP3 H227183 9.618 2.533 9.592 1.1019 1.5102 -1.0706 23537TIP3 OH227184 2.830 7.385 10.406 0.0208 -0.1715 0.2020 23537TIP3 H127185 2.886 7.322 10.360 -0.8909 -1.2952 0.5714 23537TIP3 H227186 2.790 7.436 10.336 0.2951 -0.4275 -0.1460 23538TIP3 OH227187 6.592 11.761 2.174 -0.0258 -0.1296 0.0172 23538TIP3 H127188 6.533 11.689 2.195 -0.2923 0.0726 -0.0281 23538TIP3 H227189 6.538 11.822 2.123 0.3283 -0.1256 -0.3613 23539TIP3 OH227190 9.561 7.308 13.118 0.4242 -0.6395 -0.1766 23539TIP3 H127191 9.647 7.285 13.081 0.3318 -1.1238 -0.1021 23539TIP3 H227192 9.522 7.224 13.142 1.3787 -0.3126 3.0381 23540TIP3 OH227193 11.630 7.487 8.243 -0.4395 -0.1351 0.0671 23540TIP3 H127194 11.689 7.562 8.236 1.1607 -1.4417 -1.5012 23540TIP3 H227195 11.584 7.486 8.159 -0.9085 -0.5553 0.3275 23541TIP3 OH227196 6.716 10.999 13.192 0.2100 0.2645 0.1516 23541TIP3 H127197 6.712 11.091 13.166 -0.0776 0.3085 0.3541 23541TIP3 H227198 6.804 10.971 13.167 0.5301 0.7767 0.6935 23542TIP3 OH227199 6.032 5.456 9.698 0.6747 0.1512 -0.2678 23542TIP3 H127200 6.029 5.361 9.711 -0.6720 0.1277 -0.5656 23542TIP3 H227201 6.032 5.467 9.603 -1.5332 0.4368 -0.2946 23543TIP3 OH227202 6.917 2.464 12.811 0.1679 0.6632 0.0315 23543TIP3 H127203 6.893 2.377 12.780 0.3793 0.4585 0.4412 23543TIP3 H227204 6.904 2.521 12.735 2.3392 -0.0936 -0.9877 23544TIP3 OH227205 6.585 10.256 10.728 0.2181 -0.2293 -0.0922 23544TIP3 H127206 6.544 10.242 10.813 3.4162 1.6151 1.9652 23544TIP3 H227207 6.604 10.350 10.726 -0.5093 -0.0303 -3.3226 23545TIP3 OH227208 1.805 11.231 3.425 -0.0305 -0.1420 -0.0287 23545TIP3 H127209 1.814 11.139 3.452 0.3604 -0.4220 -1.0734 23545TIP3 H227210 1.882 11.274 3.462 0.3960 -0.4777 -0.5251 23546TIP3 OH227211 6.566 7.372 10.874 0.0051 -0.1628 0.1567 23546TIP3 H127212 6.555 7.373 10.969 1.2751 -1.2863 0.3388 23546TIP3 H227213 6.659 7.390 10.859 -0.5462 2.2234 -1.0142 23547TIP3 OH227214 1.091 7.487 11.854 -0.0903 -0.2524 -0.0835 23547TIP3 H127215 1.064 7.416 11.913 -1.6603 0.8586 0.5878 23547TIP3 H227216 1.048 7.467 11.771 -0.7123 0.0178 0.1689 23548TIP3 OH227217 9.711 4.619 0.410 -0.3353 0.1690 -0.3112 23548TIP3 H127218 9.697 4.713 0.425 -3.7489 -0.3441 0.5563 23548TIP3 H227219 9.724 4.583 0.498 6.7355 0.2636 -0.8003 23549TIP3 OH227220 11.145 3.687 9.174 -0.2458 -0.1374 -0.3569 23549TIP3 H127221 11.108 3.615 9.225 -0.8222 0.9904 0.8839 23549TIP3 H227222 11.069 3.728 9.132 -0.1753 0.8272 0.4132 23550TIP3 OH227223 9.445 10.475 10.793 -0.9283 -0.3823 0.0512 23550TIP3 H127224 9.369 10.530 10.773 -0.1160 1.1354 0.9747 23550TIP3 H227225 9.458 10.484 10.887 1.3755 0.7524 -0.3068 23551TIP3 OH227226 4.897 6.825 13.039 -0.1524 -0.2424 0.3834 23551TIP3 H127227 4.947 6.856 13.114 1.6618 -0.8230 -0.5177 23551TIP3 H227228 4.888 6.731 13.053 1.0827 -0.5338 -0.5586 23552TIP3 OH227229 10.858 0.240 1.649 0.0367 -0.1626 -0.2912 23552TIP3 H127230 10.908 0.258 1.729 -1.3247 1.8795 0.1677 23552TIP3 H227231 10.768 0.232 1.678 -0.4242 0.1173 -1.5805 23553TIP3 OH227232 11.419 8.185 1.672 -0.0515 -0.3565 -0.0274 23553TIP3 H127233 11.325 8.173 1.683 0.1805 -2.0390 0.5019 23553TIP3 H227234 11.454 8.187 1.762 0.2146 2.6205 -0.1268 23554TIP3 OH227235 4.769 5.826 4.589 0.0019 0.0347 -0.2125 23554TIP3 H127236 4.827 5.843 4.664 0.8454 -0.1335 -0.8210 23554TIP3 H227237 4.681 5.832 4.626 0.3237 2.1440 0.3572 23555TIP3 OH227238 1.761 8.512 2.758 0.1968 0.0632 -0.1318 23555TIP3 H127239 1.719 8.431 2.787 0.2019 0.6897 1.7666 23555TIP3 H227240 1.851 8.506 2.790 -0.1551 1.3565 1.2053 23556TIP3 OH227241 3.323 7.859 1.226 0.3965 0.2953 -0.6495 23556TIP3 H127242 3.314 7.819 1.139 -2.5118 -0.3201 -0.1514 23556TIP3 H227243 3.254 7.925 1.230 0.0185 -0.1415 1.3984 23557TIP3 OH227244 7.208 4.756 9.262 -0.4538 -0.2316 -0.2379 23557TIP3 H127245 7.274 4.825 9.257 -2.3747 1.7455 -0.2862 23557TIP3 H227246 7.194 4.743 9.356 0.2955 -0.9772 -0.2223 23558TIP3 OH227247 5.750 2.632 10.282 0.1366 0.3321 -0.0897 23558TIP3 H127248 5.768 2.715 10.239 -0.8772 1.0736 0.8803 23558TIP3 H227249 5.806 2.632 10.360 -1.2695 1.0135 0.9640 23559TIP3 OH227250 11.413 1.098 4.696 -0.7186 -0.5539 0.3141 23559TIP3 H127251 11.506 1.080 4.711 -0.6543 0.6041 1.4886 23559TIP3 H227252 11.405 1.193 4.705 -1.9678 -0.6016 -0.1019 23560TIP3 OH227253 8.819 10.335 1.328 0.4416 -0.3977 -0.0358 23560TIP3 H127254 8.903 10.358 1.290 0.7603 -0.4673 0.6163 23560TIP3 H227255 8.839 10.268 1.394 0.0329 0.4391 0.9587 23561TIP3 OH227256 5.056 9.444 10.336 -0.0298 -0.2332 0.6608 23561TIP3 H127257 5.052 9.540 10.331 0.0539 -0.2964 -1.1849 23561TIP3 H227258 5.001 9.422 10.411 1.6488 1.3567 2.4912 23562TIP3 OH227259 4.727 0.277 4.095 0.6290 0.1376 0.1351 23562TIP3 H127260 4.651 0.232 4.133 0.3710 -1.7807 -2.3406 23562TIP3 H227261 4.794 0.271 4.163 -0.5380 -0.7528 1.2804 23563TIP3 OH227262 3.779 6.239 2.432 -0.7964 -0.4675 0.0862 23563TIP3 H127263 3.713 6.301 2.462 0.5236 1.2824 -0.4066 23563TIP3 H227264 3.735 6.187 2.364 -1.3249 1.6461 -1.3070 23564TIP3 OH227265 11.076 9.463 1.939 0.2961 -0.8777 0.2519 23564TIP3 H127266 11.090 9.368 1.932 1.3013 -0.6440 -1.5352 23564TIP3 H227267 11.144 9.501 1.884 -1.0191 0.8377 -0.2720 23565TIP3 OH227268 7.329 5.321 4.541 0.5744 -0.1358 0.5869 23565TIP3 H127269 7.333 5.251 4.607 -0.8475 -0.8798 -0.0656 23565TIP3 H227270 7.418 5.325 4.505 0.3074 -2.9197 -0.6315 23566TIP3 OH227271 7.430 2.615 8.438 0.7159 -0.3523 0.0523 23566TIP3 H127272 7.367 2.584 8.502 1.6674 0.0219 1.1954 23566TIP3 H227273 7.427 2.549 8.368 1.4554 -2.1515 1.6195 23567TIP3 OH227274 9.728 4.908 11.580 -0.0608 -0.2230 -0.3387 23567TIP3 H127275 9.640 4.924 11.615 -0.4167 -0.1946 -1.2252 23567TIP3 H227276 9.741 4.976 11.514 -0.2202 -1.4637 -1.6958 23568TIP3 OH227277 11.092 5.289 11.182 -0.0375 -0.1825 -0.6211 23568TIP3 H127278 11.137 5.286 11.097 -0.3689 0.6116 -0.8389 23568TIP3 H227279 11.109 5.377 11.215 -0.4144 -0.2834 -0.1408 23569TIP3 OH227280 8.622 9.694 12.113 0.2129 -0.2184 -0.1367 23569TIP3 H127281 8.565 9.619 12.097 -0.1832 0.1225 -0.3193 23569TIP3 H227282 8.680 9.665 12.184 0.6811 -1.0285 -0.8355 23570TIP3 OH227283 5.942 10.846 9.536 -0.1028 0.1102 0.1143 23570TIP3 H127284 5.961 10.938 9.518 -0.0486 -0.0661 -0.7989 23570TIP3 H227285 5.876 10.848 9.606 2.5724 0.7421 2.8096 23571TIP3 OH227286 7.900 6.481 12.382 -0.2907 -0.2612 0.4238 23571TIP3 H127287 7.979 6.494 12.435 0.3174 -0.7595 -0.3341 23571TIP3 H227288 7.904 6.549 12.316 -1.3008 0.6590 1.2839 23572TIP3 OH227289 5.088 8.346 4.606 0.3303 -0.6609 0.2924 23572TIP3 H127290 5.007 8.306 4.576 -0.0811 -0.9093 1.6579 23572TIP3 H227291 5.063 8.393 4.686 1.4313 -0.3288 0.4551 23573TIP3 OH227292 9.211 11.249 13.002 -0.1191 -0.2158 -0.0191 23573TIP3 H127293 9.118 11.271 12.995 -0.2135 -0.7799 -0.6821 23573TIP3 H227294 9.216 11.185 13.073 -0.7443 -2.7247 -2.0987 23574TIP3 OH227295 5.081 5.251 0.754 0.1107 0.1580 0.3281 23574TIP3 H127296 5.069 5.295 0.670 1.8701 0.4025 0.1609 23574TIP3 H227297 5.151 5.187 0.738 -1.4035 -1.7572 0.9242 23575TIP3 OH227298 5.153 0.672 11.428 -0.0701 -0.1720 -0.0732 23575TIP3 H127299 5.204 0.736 11.477 0.9076 -0.7985 -0.2441 23575TIP3 H227300 5.068 0.671 11.471 0.5337 -0.1929 1.1663 23576TIP3 OH227301 10.918 0.887 0.135 0.7318 -0.1132 0.0359 23576TIP3 H127302 10.945 0.898 0.044 0.6077 2.1821 0.2200 23576TIP3 H227303 10.965 0.809 0.165 3.1384 0.7808 -1.1460 23577TIP3 OH227304 2.326 0.887 9.092 0.0105 -0.0830 -0.0466 23577TIP3 H127305 2.400 0.892 9.153 1.0372 -1.6622 -1.0905 23577TIP3 H227306 2.302 0.979 9.077 1.3288 0.4385 0.8270 23578TIP3 OH227307 2.520 7.267 0.248 -0.0573 0.2761 0.2538 23578TIP3 H127308 2.467 7.276 0.327 -0.2265 -0.4975 0.2426 23578TIP3 H227309 2.466 7.300 0.177 0.8549 2.9148 0.6968 23579TIP3 OH227310 4.465 3.835 2.095 0.0424 -0.3243 -0.5158 23579TIP3 H127311 4.536 3.787 2.139 -0.3453 -1.0453 -0.6623 23579TIP3 H227312 4.429 3.892 2.163 -1.8323 -2.8064 0.7354 23580TIP3 OH227313 5.769 5.955 3.045 0.1064 -0.2250 0.1118 23580TIP3 H127314 5.765 6.001 2.961 -1.3273 -0.7579 -0.1435 23580TIP3 H227315 5.862 5.954 3.067 0.3336 1.4567 -0.6003 23581TIP3 OH227316 2.322 9.525 9.368 0.4281 -0.0856 -0.3091 23581TIP3 H127317 2.297 9.483 9.451 -0.1054 0.5183 -0.1619 23581TIP3 H227318 2.417 9.511 9.362 0.5238 0.1549 0.5638 23582TIP3 OH227319 5.469 11.496 10.498 0.2011 0.1114 0.0825 23582TIP3 H127320 5.428 11.410 10.487 -0.1252 0.3403 -0.5661 23582TIP3 H227321 5.425 11.551 10.433 -1.9620 1.6216 2.6256 23583TIP3 OH227322 10.726 11.769 11.715 0.5879 0.5655 0.3301 23583TIP3 H127323 10.726 11.754 11.810 -0.9996 -3.1023 -0.0532 23583TIP3 H227324 10.797 11.714 11.682 0.0127 0.4215 -0.7087 23584TIP3 OH227325 0.671 4.803 4.784 0.1347 -0.2397 -0.1522 23584TIP3 H127326 0.670 4.896 4.765 0.4937 -0.5422 -1.8319 23584TIP3 H227327 0.762 4.782 4.801 -0.3127 0.2768 3.6860 23585TIP3 OH227328 6.533 3.035 3.437 0.1508 -0.1520 -0.6933 23585TIP3 H127329 6.583 2.958 3.407 -0.9394 -0.9502 -0.5096 23585TIP3 H227330 6.445 3.021 3.405 0.2769 1.8836 -2.1151 23586TIP3 OH227331 6.647 8.094 11.216 0.3219 0.1612 0.4167 23586TIP3 H127332 6.642 8.003 11.189 1.5372 0.3039 -0.3247 23586TIP3 H227333 6.735 8.105 11.251 0.4897 1.2522 -0.2885 23587TIP3 OH227334 10.160 8.941 2.919 0.0455 0.5380 0.4232 23587TIP3 H127335 10.140 8.948 2.826 0.8998 0.8033 0.2458 23587TIP3 H227336 10.110 8.866 2.950 0.8410 -0.4268 -0.5713 23588TIP3 OH227337 7.976 10.659 0.494 0.2959 0.0814 0.5490 23588TIP3 H127338 7.997 10.652 0.587 1.6306 -0.8987 0.2103 23588TIP3 H227339 8.059 10.640 0.449 -0.3371 0.4571 -0.8397 23589TIP3 OH227340 10.634 10.176 9.608 0.3094 0.1616 -0.3525 23589TIP3 H127341 10.544 10.193 9.582 -0.1223 -0.7891 0.5028 23589TIP3 H227342 10.633 10.180 9.703 1.2429 0.4425 -0.3413 23590TIP3 OH227343 9.889 0.332 10.864 0.0820 -0.1962 0.0159 23590TIP3 H127344 9.972 0.364 10.899 -0.5118 2.4583 -0.7751 23590TIP3 H227345 9.892 0.354 10.771 -2.0339 1.3526 0.2308 23591TIP3 OH227346 9.751 4.662 1.772 -0.4075 0.3264 -0.1438 23591TIP3 H127347 9.807 4.649 1.849 1.0953 0.6020 -1.1461 23591TIP3 H227348 9.665 4.683 1.808 0.5460 1.6917 1.5054 23592TIP3 OH227349 3.583 11.819 3.849 0.7941 0.1467 -0.3539 23592TIP3 H127350 3.523 11.763 3.800 1.2828 -0.7671 0.0895 23592TIP3 H227351 3.667 11.774 3.846 0.8522 0.1005 1.2728 23593TIP3 OH227352 6.276 4.466 1.657 -0.3849 -0.9249 -0.1363 23593TIP3 H127353 6.331 4.405 1.706 0.9254 0.1211 -0.2572 23593TIP3 H227354 6.229 4.411 1.595 -1.4977 -2.1829 1.7046 23594TIP3 OH227355 11.604 0.432 4.323 0.1991 0.2665 0.3190 23594TIP3 H127356 11.512 0.443 4.299 0.0428 -1.2058 0.1549 23594TIP3 H227357 11.605 0.432 4.418 0.0193 0.2438 0.3208 23595TIP3 OH227358 6.984 3.929 3.037 -0.5217 0.0709 0.2691 23595TIP3 H127359 7.033 3.888 2.965 -0.7383 0.9185 -0.3803 23595TIP3 H227360 6.895 3.893 3.029 -0.1395 -1.1435 1.1874 23596TIP3 OH227361 1.548 10.196 10.681 -0.4521 0.2254 0.4646 23596TIP3 H127362 1.622 10.143 10.710 -0.3443 0.0765 -0.0763 23596TIP3 H227363 1.493 10.136 10.631 -1.1618 0.2263 1.2118 23597TIP3 OH227364 4.331 7.066 5.027 0.4652 -0.0496 0.5294 23597TIP3 H127365 4.298 7.004 4.961 1.0946 -0.2596 0.4008 23597TIP3 H227366 4.253 7.095 5.074 -0.0521 0.4219 -0.5805 23598TIP3 OH227367 11.524 2.828 1.851 -0.5902 0.2406 -1.0405 23598TIP3 H127368 11.585 2.890 1.811 0.4508 0.5064 0.8250 23598TIP3 H227369 11.449 2.882 1.878 0.5212 0.8896 1.0192 23599TIP3 OH227370 6.901 2.268 0.050 0.1030 -0.0319 -0.0476 23599TIP3 H127371 6.887 2.346 0.104 0.4109 0.4312 -0.6195 23599TIP3 H227372 6.995 2.251 0.056 -0.0449 -0.6998 0.5202 23600TIP3 OH227373 8.454 8.194 3.572 0.2585 0.1854 0.3000 23600TIP3 H127374 8.376 8.202 3.517 0.3330 -1.1607 -0.0415 23600TIP3 H227375 8.420 8.177 3.660 0.1065 -2.3768 -0.1754 23601TIP3 OH227376 3.784 2.436 8.641 0.2942 -0.5500 0.1215 23601TIP3 H127377 3.701 2.478 8.662 -0.8528 -2.3714 -0.5204 23601TIP3 H227378 3.805 2.469 8.553 0.1179 -0.2780 0.1782 23602TIP3 OH227379 9.658 0.769 3.926 -0.1316 0.5888 -0.2962 23602TIP3 H127380 9.724 0.812 3.872 -0.2334 2.0165 0.6615 23602TIP3 H227381 9.600 0.726 3.864 1.2325 -0.0371 -1.1901 23603TIP3 OH227382 9.144 11.090 1.869 -0.1721 -0.1087 -0.3529 23603TIP3 H127383 9.110 11.052 1.788 -1.1833 -0.5900 0.2683 23603TIP3 H227384 9.100 11.040 1.939 -1.9157 2.4630 0.5409 23604TIP3 OH227385 1.948 2.800 10.279 0.3360 -0.4691 0.1816 23604TIP3 H127386 1.891 2.873 10.255 1.0682 -0.1717 -0.7289 23604TIP3 H227387 1.945 2.741 10.203 -1.5108 -2.2460 1.5228 23605TIP3 OH227388 11.531 6.935 10.711 -0.2763 0.1585 0.1960 23605TIP3 H127389 11.605 6.980 10.750 0.5901 -0.0395 -1.1326 23605TIP3 H227390 11.475 6.910 10.785 1.2723 -0.2194 1.2882 23606TIP3 OH227391 6.464 6.227 3.744 -0.0821 0.5722 -0.6182 23606TIP3 H127392 6.547 6.179 3.747 -0.7472 -0.5392 1.4613 23606TIP3 H227393 6.397 6.159 3.752 -1.2419 1.4616 -2.2142 23607TIP3 OH227394 6.716 4.424 5.142 0.9915 -0.2384 0.5505 23607TIP3 H127395 6.731 4.331 5.121 0.6672 -0.5466 1.6025 23607TIP3 H227396 6.630 4.443 5.104 1.0350 -0.3773 0.3762 23608TIP3 OH227397 6.861 4.933 11.381 -0.2701 -0.9798 -0.3495 23608TIP3 H127398 6.865 4.854 11.435 0.0351 -1.4920 -1.1037 23608TIP3 H227399 6.938 4.928 11.324 2.5942 2.2843 2.7541 23609TIP3 OH227400 4.850 5.117 9.596 -0.4043 0.5913 -0.1565 23609TIP3 H127401 4.908 5.085 9.527 -2.2691 0.3451 -1.6972 23609TIP3 H227402 4.875 5.209 9.608 0.8378 0.2711 -0.1692 23610TIP3 OH227403 7.851 3.923 10.166 -0.2465 -0.3786 0.1243 23610TIP3 H127404 7.866 3.993 10.103 1.4966 -1.2687 -0.5368 23610TIP3 H227405 7.789 3.959 10.229 -0.1510 1.3879 -0.7453 23611TIP3 OH227406 9.048 9.737 8.427 -0.2606 0.5767 -0.2953 23611TIP3 H127407 9.122 9.795 8.442 -1.3374 2.0319 -0.4764 23611TIP3 H227408 9.085 9.662 8.380 1.2188 0.8852 0.3383 23612TIP3 OH227409 7.321 3.571 11.362 -0.4831 -0.6379 0.4510 23612TIP3 H127410 7.248 3.510 11.376 0.5555 -1.7517 1.2090 23612TIP3 H227411 7.360 3.543 11.279 -0.5802 -0.3992 0.3248 23613TIP3 OH227412 8.303 7.279 0.991 -0.5237 0.4141 -0.1763 23613TIP3 H127413 8.226 7.299 1.044 -0.8856 -0.2273 -0.4623 23613TIP3 H227414 8.323 7.188 1.010 -1.0519 -0.0163 -1.6449 23614TIP3 OH227415 9.593 6.187 3.806 0.0094 0.2223 0.4644 23614TIP3 H127416 9.593 6.106 3.857 0.1329 0.1531 0.3555 23614TIP3 H227417 9.675 6.230 3.829 0.0197 0.2373 0.3993 23615TIP3 OH227418 3.127 0.305 0.773 -0.7442 -0.1184 -0.1569 23615TIP3 H127419 3.190 0.273 0.708 0.6168 0.4665 0.8266 23615TIP3 H227420 3.082 0.226 0.803 -0.8904 -0.4775 -1.2846 23616TIP3 OH227421 10.365 10.324 0.574 -0.2719 0.4219 -0.3248 23616TIP3 H127422 10.381 10.316 0.668 1.2354 -0.3567 -0.6258 23616TIP3 H227423 10.410 10.249 0.535 0.7906 1.7776 -1.8405 23617TIP3 OH227424 10.962 1.459 12.486 0.0045 -0.7780 -0.0848 23617TIP3 H127425 10.966 1.487 12.394 0.1331 -0.7482 -0.0709 23617TIP3 H227426 11.054 1.454 12.512 -0.0495 -0.0251 0.2675 23618TIP3 OH227427 0.916 7.952 11.297 0.0134 -0.2733 -0.5194 23618TIP3 H127428 1.006 7.950 11.329 0.3166 1.4126 -1.1694 23618TIP3 H227429 0.898 7.861 11.271 1.1333 -0.8542 0.5880 23619TIP3 OH227430 5.429 10.438 12.689 -0.4499 -0.2320 0.1996 23619TIP3 H127431 5.462 10.488 12.763 -0.9656 -0.7828 0.8164 23619TIP3 H227432 5.394 10.504 12.629 2.4249 0.4442 -0.8750 23620TIP3 OH227433 1.406 10.246 1.043 0.2273 -0.1115 -0.0289 23620TIP3 H127434 1.473 10.270 0.980 0.4786 0.7602 0.5501 23620TIP3 H227435 1.448 10.184 1.102 0.8037 1.0850 0.8456 23621TIP3 OH227436 10.195 0.605 3.258 0.4734 0.3127 0.0453 23621TIP3 H127437 10.159 0.611 3.346 3.7701 2.6734 1.4303 23621TIP3 H227438 10.201 0.695 3.228 -2.5015 -0.4324 -3.6946 23622TIP3 OH227439 1.542 2.739 11.868 0.9671 0.1871 -0.1248 23622TIP3 H127440 1.532 2.674 11.937 1.5146 0.6718 0.4240 23622TIP3 H227441 1.488 2.813 11.897 0.2858 -0.0384 -0.7808 23623TIP3 OH227442 0.339 8.376 12.318 -0.1444 -0.3931 0.5714 23623TIP3 H127443 0.274 8.381 12.388 -0.6030 1.8507 0.0706 23623TIP3 H227444 0.409 8.435 12.346 -0.2070 0.3221 -0.7010 23624TIP3 OH227445 4.745 4.006 2.327 -0.2589 0.4767 -0.4953 23624TIP3 H127446 4.698 3.926 2.351 -1.2234 0.8055 -1.2352 23624TIP3 H227447 4.829 3.976 2.294 -0.0914 -0.1503 0.4914 23625TIP3 OH227448 6.017 4.454 11.711 -0.4002 0.1830 0.2963 23625TIP3 H127449 6.038 4.502 11.631 -1.3754 -1.0458 -0.7320 23625TIP3 H227450 6.097 4.460 11.764 1.6856 -1.9855 -2.2897 23626TIP3 OH227451 10.291 2.827 13.009 0.3584 -0.9593 0.4651 23626TIP3 H127452 10.304 2.921 12.996 1.5432 -0.9205 1.7223 23626TIP3 H227453 10.321 2.788 12.927 2.0803 -0.3602 0.7516 23627TIP3 OH227454 10.024 7.085 13.111 0.0475 -0.5089 0.0578 23627TIP3 H127455 10.112 7.049 13.100 -0.3681 -1.3740 -0.5081 23627TIP3 H227456 9.967 7.009 13.121 -0.6275 0.0462 0.5352 23628TIP3 OH227457 11.621 2.129 0.878 0.0197 -0.1572 -0.3507 23628TIP3 H127458 11.676 2.054 0.899 -0.7166 -0.3339 1.0378 23628TIP3 H227459 11.559 2.135 0.950 0.5759 2.2815 0.0259 23629TIP3 OH227460 4.403 4.269 3.739 -0.7656 -0.3298 0.0443 23629TIP3 H127461 4.481 4.325 3.736 -0.8913 -0.1683 -2.5380 23629TIP3 H227462 4.348 4.308 3.807 1.2744 -0.3277 1.7728 23630TIP3 OH227463 -0.026 3.603 0.660 0.1807 0.0267 0.1314 23630TIP3 H127464 -0.025 3.652 0.577 -0.0404 -0.5153 -0.1978 23630TIP3 H227465 0.065 3.603 0.690 0.5293 -1.0334 -0.8678 23631TIP3 OH227466 0.885 6.249 9.541 0.5812 -0.6943 -0.0289 23631TIP3 H127467 0.922 6.313 9.480 0.3164 -1.9232 -1.5747 23631TIP3 H227468 0.851 6.180 9.484 -0.8574 -1.3102 1.4896 23632TIP3 OH227469 8.266 6.644 11.622 0.1841 0.1703 0.7338 23632TIP3 H127470 8.298 6.694 11.697 0.0911 0.2467 0.7218 23632TIP3 H227471 8.314 6.561 11.626 0.0525 0.1061 0.9767 23633TIP3 OH227472 2.769 1.238 11.534 0.3159 -0.1284 -0.5105 23633TIP3 H127473 2.859 1.216 11.513 0.6068 -0.6015 1.0909 23633TIP3 H227474 2.752 1.319 11.486 1.9251 0.5142 -0.0625 23634TIP3 OH227475 6.243 7.071 5.114 0.2449 0.1920 0.3163 23634TIP3 H127476 6.329 7.107 5.095 -0.4160 0.7037 -1.9229 23634TIP3 H227477 6.186 7.147 5.120 -0.5680 -0.2567 -1.2213 23635TIP3 OH227478 11.069 10.129 0.340 0.3363 -0.7495 0.0506 23635TIP3 H127479 11.074 10.041 0.304 -0.9085 -0.7165 -0.2427 23635TIP3 H227480 11.067 10.116 0.435 1.7367 -0.9359 0.0717 23636TIP3 OH227481 0.813 9.638 3.456 0.1435 0.4297 0.0696 23636TIP3 H127482 0.776 9.680 3.378 -2.7345 2.5135 2.3134 23636TIP3 H227483 0.736 9.602 3.502 1.3799 1.1659 2.9365 23637TIP3 OH227484 4.568 9.151 1.454 -0.1030 0.3072 0.0574 23637TIP3 H127485 4.487 9.146 1.403 -1.5026 1.9433 1.9456 23637TIP3 H227486 4.594 9.060 1.468 -1.2647 -0.2324 -1.0986 23638TIP3 OH227487 1.131 9.132 2.971 -0.2031 -0.2689 0.2333 23638TIP3 H127488 1.101 9.218 3.000 -2.4796 -0.4437 -1.2441 23638TIP3 H227489 1.096 9.071 3.036 0.3109 -0.1776 0.5966 23639TIP3 OH227490 7.656 10.723 8.318 -0.3645 0.7026 0.1358 23639TIP3 H127491 7.738 10.673 8.317 -1.0530 -0.4506 -0.0785 23639TIP3 H227492 7.628 10.725 8.227 -1.2628 -0.1053 0.3748 23640TIP3 OH227493 9.730 1.932 1.864 -0.2913 -0.1266 -0.6672 23640TIP3 H127494 9.823 1.934 1.886 -0.6475 0.4151 0.8653 23640TIP3 H227495 9.696 2.015 1.897 -1.7754 -1.3071 0.9058 23641TIP3 OH227496 3.531 6.502 10.182 0.2258 0.0310 0.5889 23641TIP3 H127497 3.476 6.579 10.191 -1.1579 -0.7045 -1.0168 23641TIP3 H227498 3.608 6.533 10.135 0.0459 0.5731 0.6461 23642TIP3 OH227499 9.504 11.671 3.664 -0.3484 0.6031 -0.0721 23642TIP3 H127500 9.451 11.738 3.621 -0.5628 0.0795 -0.6280 23642TIP3 H227501 9.588 11.714 3.681 0.8739 -0.0060 -3.7380 23643TIP3 OH227502 7.207 4.237 2.131 0.3191 0.0230 -0.4468 23643TIP3 H127503 7.249 4.321 2.150 1.8393 -1.3851 3.4824 23643TIP3 H227504 7.133 4.233 2.191 0.7927 -1.7319 0.0838 23644TIP3 OH227505 2.367 0.707 8.809 0.2248 -0.5556 0.2126 23644TIP3 H127506 2.457 0.702 8.841 0.6294 1.0769 -0.5958 23644TIP3 H227507 2.350 0.800 8.797 -2.0384 -0.6891 1.5686 23645TIP3 OH227508 0.349 9.224 1.136 -0.3474 -0.1617 -0.5912 23645TIP3 H127509 0.419 9.190 1.081 -0.6009 -1.0128 -0.4057 23645TIP3 H227510 0.290 9.268 1.075 -0.8378 -1.4472 -1.0905 23646TIP3 OH227511 4.868 7.583 11.629 0.1136 -1.0373 -0.2602 23646TIP3 H127512 4.883 7.606 11.720 0.1358 0.3661 -0.5932 23646TIP3 H227513 4.920 7.504 11.614 0.8389 -0.7510 0.6938 23647TIP3 OH227514 9.848 7.549 10.061 -0.1398 0.0313 0.0418 23647TIP3 H127515 9.934 7.506 10.061 -0.7663 -1.2577 0.2037 23647TIP3 H227516 9.845 7.597 10.143 0.3784 -0.0136 0.0935 23648TIP3 OH227517 4.110 2.661 9.035 -0.1422 -0.4553 0.6981 23648TIP3 H127518 4.035 2.601 9.037 -1.1497 0.7880 1.7267 23648TIP3 H227519 4.107 2.700 8.947 0.0869 -1.3419 0.2824 23649TIP3 OH227520 7.924 1.899 9.232 -0.4522 -0.8548 0.5853 23649TIP3 H127521 7.839 1.888 9.191 -0.1225 -0.3781 -0.2443 23649TIP3 H227522 7.986 1.905 9.160 0.0799 0.4481 1.1081 23650TIP3 OH227523 0.202 5.249 0.916 0.0324 0.1136 -0.1006 23650TIP3 H127524 0.170 5.203 0.838 0.4700 -1.7079 0.7643 23650TIP3 H227525 0.270 5.308 0.882 0.2328 -0.6632 -1.1059 23651TIP3 OH227526 11.300 2.014 3.287 0.1412 0.4980 -0.0014 23651TIP3 H127527 11.270 1.968 3.208 1.4049 -1.5270 0.6268 23651TIP3 H227528 11.267 2.103 3.276 -1.3960 -0.2170 -1.8729 23652TIP3 OH227529 11.520 0.955 3.236 0.1878 0.1297 -0.2906 23652TIP3 H127530 11.552 1.029 3.288 2.3710 0.5928 -2.1625 23652TIP3 H227531 11.547 0.974 3.146 -1.6109 -1.6507 -1.3043 23653TIP3 OH227532 11.307 5.732 2.471 0.7344 -0.0495 -0.0110 23653TIP3 H127533 11.340 5.704 2.386 -1.3999 -0.0461 -0.9040 23653TIP3 H227534 11.240 5.797 2.451 -1.8047 -2.0052 1.4466 23654TIP3 OH227535 0.640 3.449 9.332 0.1052 -0.0231 0.1255 23654TIP3 H127536 0.703 3.509 9.293 -0.3163 0.6931 0.5295 23654TIP3 H227537 0.556 3.474 9.293 -0.1226 -0.1280 0.5463 23655TIP3 OH227538 5.396 8.228 9.916 0.0891 0.6288 0.0568 23655TIP3 H127539 5.424 8.312 9.952 -0.2957 0.4259 0.8640 23655TIP3 H227540 5.300 8.230 9.925 0.1108 -0.0762 0.5140 23656TIP3 OH227541 1.731 6.826 12.332 0.3730 0.4130 -0.2053 23656TIP3 H127542 1.730 6.901 12.392 0.0047 0.1849 0.0794 23656TIP3 H227543 1.775 6.757 12.380 -1.2663 -0.2501 0.4115 23657TIP3 OH227544 5.415 8.765 4.028 0.4347 0.2023 -0.0165 23657TIP3 H127545 5.383 8.675 4.028 -0.7753 0.6073 0.4961 23657TIP3 H227546 5.507 8.758 4.002 -0.2512 -0.9399 -2.4229 23658TIP3 OH227547 3.704 8.559 3.537 -0.7569 0.3892 0.7182 23658TIP3 H127548 3.650 8.531 3.464 -0.2629 1.1905 0.0249 23658TIP3 H227549 3.735 8.478 3.577 -0.6353 -0.0620 -0.2692 23659TIP3 OH227550 2.208 5.227 10.875 -0.5843 0.4898 -0.3748 23659TIP3 H127551 2.247 5.263 10.955 0.5206 -0.2210 -0.5700 23659TIP3 H227552 2.281 5.225 10.812 0.1471 -4.1429 0.2606 23660TIP3 OH227553 4.695 1.428 2.207 0.8978 -0.8063 -0.5289 23660TIP3 H127554 4.646 1.509 2.224 2.2978 -0.2064 0.9583 23660TIP3 H227555 4.642 1.359 2.247 0.6519 -0.3421 -0.0365 23661TIP3 OH227556 10.381 7.559 8.227 -0.8990 0.2513 0.5737 23661TIP3 H127557 10.416 7.571 8.139 0.4155 0.2987 1.0919 23661TIP3 H227558 10.289 7.536 8.213 -0.3970 -1.0384 -0.8642 23662TIP3 OH227559 9.392 0.161 9.446 0.1791 0.0274 -0.5390 23662TIP3 H127560 9.311 0.206 9.422 -0.7781 -0.9152 0.7820 23662TIP3 H227561 9.364 0.073 9.470 1.4983 -0.1033 0.6401 23663TIP3 OH227562 5.997 8.507 12.786 -0.0753 -0.2929 0.0524 23663TIP3 H127563 5.907 8.478 12.769 0.8544 -2.4035 -1.6627 23663TIP3 H227564 6.037 8.435 12.834 1.3538 -0.4677 -1.3254 23664TIP3 OH227565 3.597 1.391 4.098 0.0541 -0.6709 0.7017 23664TIP3 H127566 3.661 1.454 4.131 0.5772 -1.5714 1.4451 23664TIP3 H227567 3.534 1.445 4.049 2.6001 0.0286 -2.1314 23665TIP3 OH227568 1.456 10.622 1.820 0.9370 0.7175 0.0861 23665TIP3 H127569 1.469 10.663 1.734 -2.0890 -0.2994 -0.9892 23665TIP3 H227570 1.436 10.531 1.800 1.0724 0.2347 1.9679 23666TIP3 OH227571 10.778 10.536 10.633 0.3760 0.6465 0.6563 23666TIP3 H127572 10.834 10.470 10.674 0.5061 0.5172 0.2711 23666TIP3 H227573 10.690 10.515 10.662 0.4387 0.4137 0.6780 23667TIP3 OH227574 9.962 2.618 3.560 -0.5301 -0.0957 -0.1905 23667TIP3 H127575 9.955 2.696 3.615 -1.3360 -1.1934 1.3399 23667TIP3 H227576 9.998 2.650 3.478 -0.4587 1.8192 0.5330 23668TIP3 OH227577 6.755 4.241 11.153 0.0279 0.1924 0.1953 23668TIP3 H127578 6.677 4.287 11.183 0.2522 -1.2508 3.5159 23668TIP3 H227579 6.723 4.168 11.100 -0.8973 -0.0543 1.0610 23669TIP3 OH227580 6.606 7.401 10.210 0.0257 0.0961 -0.1739 23669TIP3 H127581 6.698 7.387 10.188 -0.3408 0.8039 -2.3798 23669TIP3 H227582 6.566 7.314 10.201 0.5424 -0.3588 1.4650 23670TIP3 OH227583 0.554 5.693 13.100 0.4600 -0.8003 0.0513 23670TIP3 H127584 0.491 5.726 13.036 0.9027 -0.0215 0.0042 23670TIP3 H227585 0.505 5.628 13.151 -0.8928 0.9531 1.1008 23671TIP3 OH227586 6.819 6.226 3.302 1.0420 0.1875 0.4467 23671TIP3 H127587 6.831 6.230 3.397 -1.1058 0.3199 0.7778 23671TIP3 H227588 6.808 6.132 3.283 1.8382 0.1246 0.2471 23672TIP3 OH227589 0.949 1.470 13.080 -0.2297 0.0404 -0.1286 23672TIP3 H127590 0.887 1.509 13.018 1.2100 -0.7835 -2.2235 23672TIP3 H227591 0.960 1.380 13.049 0.5405 -0.4064 1.3714 23673TIP3 OH227592 6.129 11.547 4.042 0.1854 0.0521 -0.4177 23673TIP3 H127593 6.207 11.569 3.990 0.7463 -1.9294 -0.4907 23673TIP3 H227594 6.158 11.477 4.100 -0.8258 1.2187 1.6088 23674TIP3 OH227595 4.744 10.481 5.335 0.1758 0.7189 -0.8581 23674TIP3 H127596 4.719 10.550 5.396 -0.2012 -0.8190 0.8041 23674TIP3 H227597 4.719 10.515 5.249 -4.6633 0.7440 0.2749 23675TIP3 OH227598 10.096 10.530 1.926 -0.2003 0.0897 -0.3909 23675TIP3 H127599 10.060 10.450 1.887 -0.6201 0.8723 -1.6402 23675TIP3 H227600 10.139 10.575 1.854 -0.3335 1.2040 0.2045 23676TIP3 OH227601 11.576 8.832 0.213 0.1516 0.1806 0.3695 23676TIP3 H127602 11.573 8.764 0.146 -3.3208 0.4931 0.0178 23676TIP3 H227603 11.556 8.913 0.166 3.4068 1.4795 0.9239 23677TIP3 OH227604 3.491 11.737 0.940 -0.5369 -0.2827 -0.6737 23677TIP3 H127605 3.417 11.797 0.942 -0.6441 -0.4251 -0.3031 23677TIP3 H227606 3.477 11.684 0.862 -0.5978 -0.0215 -0.8402 23678TIP3 OH227607 9.610 6.904 3.289 0.6060 -0.0143 -0.0612 23678TIP3 H127608 9.645 6.989 3.260 1.4757 -0.1400 0.5721 23678TIP3 H227609 9.644 6.841 3.227 0.2046 0.0538 -0.3564 23679TIP3 OH227610 0.459 4.164 1.015 -0.0937 0.3796 0.1923 23679TIP3 H127611 0.464 4.133 0.924 0.2739 0.9134 0.0250 23679TIP3 H227612 0.393 4.108 1.056 -0.1143 -0.0002 -0.3514 23680TIP3 OH227613 1.649 5.949 4.103 1.0493 0.1370 0.0239 23680TIP3 H127614 1.643 5.915 4.014 -1.2120 1.4132 -0.4172 23680TIP3 H227615 1.733 5.996 4.106 1.1228 0.1398 -1.4732 23681TIP3 OH227616 3.200 5.261 11.049 0.0828 0.7565 0.7403 23681TIP3 H127617 3.217 5.337 10.993 0.2702 0.3303 0.2132 23681TIP3 H227618 3.240 5.187 11.003 -0.7217 0.2097 0.8781 23682TIP3 OH227619 6.806 2.927 8.393 -0.5989 -0.1719 0.5400 23682TIP3 H127620 6.882 2.883 8.431 -1.7959 -1.1693 1.8795 23682TIP3 H227621 6.843 2.994 8.336 1.2866 -2.3994 -0.9901 23683TIP3 OH227622 5.526 5.382 4.055 -0.1137 0.1034 -0.5712 23683TIP3 H127623 5.499 5.447 3.990 1.7391 -0.5655 -2.0798 23683TIP3 H227624 5.477 5.303 4.032 0.3933 -0.0759 -1.0558 23684TIP3 OH227625 7.352 4.720 3.429 0.6652 0.5422 0.3298 23684TIP3 H127626 7.435 4.724 3.382 -0.1884 0.1036 -1.3189 23684TIP3 H227627 7.366 4.656 3.499 2.2269 1.8355 1.2405 23685TIP3 OH227628 1.903 3.904 8.615 -0.6884 -0.3223 -0.0613 23685TIP3 H127629 1.998 3.892 8.626 -0.5621 0.6098 -0.0275 23685TIP3 H227630 1.866 3.818 8.635 0.2402 -1.0958 -1.4755 23686TIP3 OH227631 5.121 5.443 1.327 -0.4484 0.0097 -0.0546 23686TIP3 H127632 5.108 5.413 1.417 1.7542 1.6389 0.9168 23686TIP3 H227633 5.195 5.390 1.295 0.2947 0.9948 -0.0291 23687TIP3 OH227634 8.981 2.502 4.881 0.3446 0.5367 0.2835 23687TIP3 H127635 8.971 2.572 4.945 1.7435 0.9703 0.0689 23687TIP3 H227636 9.071 2.473 4.892 -0.1019 -0.9809 0.0924 23688TIP3 OH227637 5.102 1.212 3.633 0.2131 0.2310 -0.2909 23688TIP3 H127638 5.054 1.148 3.580 3.1865 -2.3840 -0.1419 23688TIP3 H227639 5.076 1.194 3.723 -1.2245 1.3928 -0.4405 23689TIP3 OH227640 4.660 8.255 12.133 -0.0578 -0.1989 0.7639 23689TIP3 H127641 4.656 8.160 12.144 -0.4363 -0.2382 0.3133 23689TIP3 H227642 4.746 8.279 12.167 -0.2295 -0.6137 1.5198 23690TIP3 OH227643 3.721 11.233 0.106 -0.1664 0.2249 0.2046 23690TIP3 H127644 3.730 11.321 0.067 -1.5644 0.6892 0.8471 23690TIP3 H227645 3.707 11.176 0.031 -0.0421 0.6794 -0.1748 23691TIP3 OH227646 6.973 8.347 11.471 0.2024 0.0704 0.2373 23691TIP3 H127647 7.018 8.293 11.535 -1.9724 -1.7909 0.3417 23691TIP3 H227648 6.900 8.386 11.519 -1.6827 -1.6441 -1.0447 23692TIP3 OH227649 9.024 0.634 10.500 -0.4820 -0.1964 0.1526 23692TIP3 H127650 8.933 0.635 10.471 -0.6639 -1.3084 0.6114 23692TIP3 H227651 9.070 0.582 10.434 -0.2784 -0.0492 0.1784 23693TIP3 OH227652 9.289 7.905 1.286 -0.0983 -0.5818 -0.3063 23693TIP3 H127653 9.377 7.944 1.282 0.0891 -0.7158 1.6932 23693TIP3 H227654 9.233 7.967 1.240 0.8074 0.2487 -0.3105 23694TIP3 OH227655 1.403 11.607 9.690 0.1631 -0.0080 -0.0920 23694TIP3 H127656 1.456 11.596 9.769 0.6588 3.0126 0.1163 23694TIP3 H227657 1.466 11.630 9.622 -0.4443 -0.8699 -0.9634 23695TIP3 OH227658 0.973 11.310 11.854 -0.0418 -0.0727 -0.2449 23695TIP3 H127659 0.880 11.288 11.864 -0.1436 0.3919 -0.1407 23695TIP3 H227660 1.012 11.232 11.815 -0.7656 0.2563 -1.6925 23696TIP3 OH227661 1.703 4.718 2.144 -0.9678 -0.9000 0.2764 23696TIP3 H127662 1.641 4.789 2.131 -0.8808 -0.2234 2.9414 23696TIP3 H227663 1.678 4.679 2.228 -0.1612 -3.1359 -0.4530 23697TIP3 OH227664 8.536 9.302 3.408 0.2595 -0.1572 0.4437 23697TIP3 H127665 8.514 9.216 3.444 -0.4194 -0.7494 -1.2640 23697TIP3 H227666 8.530 9.290 3.313 2.5949 1.1427 0.0623 23698TIP3 OH227667 8.790 10.082 11.771 0.9794 0.0726 -0.0726 23698TIP3 H127668 8.848 10.155 11.793 1.0480 -0.3725 1.2833 23698TIP3 H227669 8.815 10.057 11.682 2.2450 0.4803 0.1583 23699TIP3 OH227670 5.088 1.313 8.983 0.4388 -0.0247 -0.5011 23699TIP3 H127671 5.035 1.286 9.058 0.7902 0.0347 -0.2295 23699TIP3 H227672 5.024 1.327 8.913 0.3357 -3.7002 -1.3582 23700TIP3 OH227673 1.060 9.529 3.385 0.2862 -0.4226 -0.5493 23700TIP3 H127674 0.973 9.537 3.424 -0.5515 0.0644 -2.4104 23700TIP3 H227675 1.116 9.585 3.439 -1.1005 1.3038 -0.8130 23701TIP3 OH227676 2.458 9.773 0.733 -0.5897 -0.2208 0.2870 23701TIP3 H127677 2.431 9.718 0.660 -0.9447 1.4040 -0.8477 23701TIP3 H227678 2.544 9.805 0.708 -1.3745 1.6064 -0.1801 23702TIP3 OH227679 1.360 3.707 0.705 0.6299 -0.0009 -0.5452 23702TIP3 H127680 1.360 3.731 0.613 -1.5720 -1.0671 -0.8848 23702TIP3 H227681 1.401 3.621 0.708 -0.3026 -0.4651 -0.7186 23703TIP3 OH227682 11.749 1.463 12.609 0.0236 0.5345 0.1443 23703TIP3 H127683 11.699 1.382 12.622 0.5935 0.5627 3.7654 23703TIP3 H227684 11.711 1.524 12.672 -0.0560 3.0189 -2.1351 23704TIP3 OH227685 0.512 0.002 11.869 0.5328 -0.5628 -0.2160 23704TIP3 H127686 0.457 -0.059 11.918 0.8503 -1.3850 -0.8596 23704TIP3 H227687 0.518 0.079 11.925 -1.9428 -0.0974 -0.4673 23705TIP3 OH227688 9.833 4.372 8.803 0.1024 0.3143 0.3572 23705TIP3 H127689 9.916 4.338 8.837 1.8213 -0.6900 -4.1019 23705TIP3 H227690 9.838 4.466 8.816 2.7832 0.4749 -1.1656 23706TIP3 OH227691 7.233 7.056 8.715 0.1673 -0.0277 0.1761 23706TIP3 H127692 7.275 7.130 8.760 -1.2914 0.2518 1.1431 23706TIP3 H227693 7.226 7.085 8.624 -0.7144 1.2201 0.6060 23707TIP3 OH227694 0.453 4.658 11.972 -0.8718 -0.4865 -0.0347 23707TIP3 H127695 0.512 4.711 11.918 -1.6409 -0.2633 -0.6771 23707TIP3 H227696 0.466 4.691 12.061 0.5778 -1.0119 -0.0330 23708TIP3 OH227697 7.123 4.368 11.523 -0.3289 -0.2678 -0.0869 23708TIP3 H127698 7.169 4.449 11.546 -0.5003 -0.2924 0.3600 23708TIP3 H227699 7.033 4.396 11.504 -0.2839 -0.2992 -0.3496 23709TIP3 OH227700 2.998 1.332 10.844 0.3280 -0.2680 -0.1054 23709TIP3 H127701 3.088 1.363 10.835 0.4500 -0.9762 -1.6272 23709TIP3 H227702 2.994 1.255 10.788 -1.1348 -0.4697 0.2460 23710TIP3 OH227703 4.687 11.305 13.056 -0.5526 0.0078 -0.1897 23710TIP3 H127704 4.680 11.251 12.977 -0.0260 -1.4645 0.7231 23710TIP3 H227705 4.774 11.344 13.051 0.2235 -1.5390 0.4988 23711TIP3 OH227706 7.329 8.416 3.788 -0.2865 0.5804 0.3462 23711TIP3 H127707 7.306 8.451 3.874 1.6620 -0.0690 1.1934 23711TIP3 H227708 7.351 8.493 3.736 -0.5090 0.9176 0.7380 23712TIP3 OH227709 1.479 1.818 7.986 -0.6552 0.5769 0.5292 23712TIP3 H127710 1.496 1.869 7.907 2.0097 -1.1264 -0.0953 23712TIP3 H227711 1.543 1.851 8.050 1.1122 -1.8267 0.1169 23713TIP3 OH227712 5.618 6.247 3.089 0.6452 -0.3505 0.3623 23713TIP3 H127713 5.680 6.239 3.161 0.6786 -0.5218 0.3138 23713TIP3 H227714 5.652 6.190 3.020 1.5629 1.1405 -0.4708 23714TIP3 OH227715 4.932 4.217 11.788 0.4621 0.2404 -0.5964 23714TIP3 H127716 4.918 4.286 11.853 -2.2721 -0.4590 -0.3038 23714TIP3 H227717 4.870 4.237 11.719 -0.1416 -1.6945 -0.6691 23715TIP3 OH227718 7.235 10.521 10.696 -0.9147 0.6023 0.0546 23715TIP3 H127719 7.255 10.454 10.762 -1.6106 -1.0556 -1.3358 23715TIP3 H227720 7.139 10.528 10.698 -0.7745 3.3300 1.7864 23716TIP3 OH227721 4.239 7.466 12.094 0.0832 -0.0241 -0.5859 23716TIP3 H127722 4.222 7.528 12.165 0.0927 -0.7761 0.0797 23716TIP3 H227723 4.220 7.380 12.131 2.8484 -0.7164 -0.5633 23717TIP3 OH227724 5.881 1.999 12.664 -0.2481 0.3589 0.3344 23717TIP3 H127725 5.825 2.069 12.697 -1.3734 -0.3704 0.0426 23717TIP3 H227726 5.969 2.021 12.696 -0.2780 2.6500 -0.9524 23718TIP3 OH227727 6.448 0.266 9.978 0.1375 -0.3700 0.4905 23718TIP3 H127728 6.488 0.180 9.987 1.3116 0.1739 0.7839 23718TIP3 H227729 6.363 0.259 10.019 -0.1832 -1.6444 -0.3370 23719TIP3 OH227730 7.562 2.160 2.009 -0.1724 0.0984 -1.0206 23719TIP3 H127731 7.604 2.230 2.059 1.1164 0.2238 -2.2144 23719TIP3 H227732 7.608 2.081 2.035 -0.0724 0.0455 -1.3460 23720TIP3 OH227733 9.295 2.910 9.784 -0.2927 0.3912 -0.0078 23720TIP3 H127734 9.343 2.991 9.800 1.0892 -0.4397 0.2315 23720TIP3 H227735 9.353 2.841 9.816 -0.1037 -0.9280 -2.8849 23721TIP3 OH227736 8.364 2.648 12.297 -0.3855 -0.7184 -0.0040 23721TIP3 H127737 8.398 2.569 12.256 -0.0829 -0.5413 -0.0917 23721TIP3 H227738 8.406 2.651 12.383 1.2409 0.4616 -0.7920 23722TIP3 OH227739 4.965 7.780 10.526 0.2988 0.0834 0.5221 23722TIP3 H127740 5.040 7.722 10.507 0.1244 -0.7618 2.1429 23722TIP3 H227741 4.901 7.722 10.568 0.0809 1.4023 2.1345 23723TIP3 OH227742 1.239 11.551 11.181 0.0083 0.1992 0.4992 23723TIP3 H127743 1.244 11.529 11.088 -0.3674 -0.3353 0.5991 23723TIP3 H227744 1.159 11.602 11.189 0.7579 1.4504 0.3067 23724TIP3 OH227745 7.425 6.957 0.195 0.0715 0.5960 0.5835 23724TIP3 H127746 7.517 6.976 0.175 -0.2047 0.4055 -1.0697 23724TIP3 H227747 7.378 7.036 0.169 -0.5901 -0.5606 -2.1143 23725TIP3 OH227748 4.869 4.499 11.877 0.0977 0.1245 0.1536 23725TIP3 H127749 4.889 4.572 11.936 -0.1371 0.2681 0.0537 23725TIP3 H227750 4.778 4.511 11.853 -0.2680 -0.8110 0.9947 23726TIP3 OH227751 3.232 3.435 9.490 0.3802 -0.5373 0.0203 23726TIP3 H127752 3.214 3.347 9.459 1.0460 0.0106 -2.0744 23726TIP3 H227753 3.217 3.491 9.414 0.8245 1.0554 1.0614 23727TIP3 OH227754 9.485 5.092 1.776 0.0835 0.1324 -0.3249 23727TIP3 H127755 9.542 5.029 1.820 0.3166 -0.7421 -1.7884 23727TIP3 H227756 9.544 5.141 1.719 -0.6207 -1.2006 -2.3276 23728TIP3 OH227757 5.242 7.655 1.030 -0.2450 0.4144 0.1871 23728TIP3 H127758 5.303 7.643 1.104 1.0460 0.6607 -0.7946 23728TIP3 H227759 5.285 7.610 0.957 -1.3611 0.4213 -0.4838 23729TIP3 OH227760 8.375 10.078 1.291 -0.0095 -0.4780 -0.0492 23729TIP3 H127761 8.440 10.023 1.337 -0.4320 -0.0346 1.1060 23729TIP3 H227762 8.423 10.158 1.270 0.2209 -0.7322 -0.5201 23730TIP3 OH227763 5.046 5.300 2.318 -0.2096 0.4662 0.2939 23730TIP3 H127764 5.077 5.244 2.389 1.6464 0.8972 -0.1301 23730TIP3 H227765 5.013 5.378 2.362 -1.5932 -0.3634 0.8054 23731TIP3 OH227766 4.184 0.806 9.999 0.2390 0.2932 0.0137 23731TIP3 H127767 4.222 0.889 10.027 0.5570 0.3081 -0.4473 23731TIP3 H227768 4.130 0.778 10.072 1.1081 0.2878 0.6709 23732TIP3 OH227769 2.945 4.468 10.061 -0.6369 -0.1326 1.0124 23732TIP3 H127770 2.991 4.405 10.117 -1.3273 -0.0272 1.7139 23732TIP3 H227771 2.853 4.441 10.064 -0.7799 0.2687 0.4541 23733TIP3 OH227772 1.422 1.873 10.158 0.4431 -0.1463 -0.0542 23733TIP3 H127773 1.350 1.810 10.154 -0.9414 1.3759 -0.2401 23733TIP3 H227774 1.416 1.911 10.246 0.9258 0.0967 -0.1224 23734TIP3 OH227775 3.817 5.388 13.007 0.7715 0.3446 0.3399 23734TIP3 H127776 3.896 5.439 12.991 -0.5523 2.5660 0.4270 23734TIP3 H227777 3.811 5.382 13.103 0.4718 0.8187 0.3544 23735TIP3 OH227778 2.130 10.941 1.300 -0.4828 -0.2507 0.2410 23735TIP3 H127779 2.070 11.015 1.291 0.2566 0.4184 0.6703 23735TIP3 H227780 2.150 10.938 1.394 -0.5737 -1.0553 0.2395 23736TIP3 OH227781 6.909 5.201 2.299 1.0883 0.4094 -0.1108 23736TIP3 H127782 6.881 5.156 2.379 -0.4507 0.8382 -0.3733 23736TIP3 H227783 6.928 5.290 2.326 0.6471 0.5328 -0.1982 23737TIP3 OH227784 1.583 4.038 10.483 0.2792 -0.6835 -0.5022 23737TIP3 H127785 1.592 4.045 10.578 1.5307 -0.9847 -0.5852 23737TIP3 H227786 1.495 4.071 10.464 0.1324 -0.3570 0.7259 23738TIP3 OH227787 3.069 6.617 8.286 0.3592 0.6885 0.2809 23738TIP3 H127788 3.050 6.662 8.203 0.2582 2.2466 1.1283 23738TIP3 H227789 3.164 6.616 8.291 0.3544 1.4176 0.5770 23739TIP3 OH227790 11.205 6.249 10.193 0.2729 0.2421 0.4228 23739TIP3 H127791 11.266 6.179 10.169 -2.2795 -2.1769 0.4014 23739TIP3 H227792 11.225 6.267 10.285 2.7453 1.5390 -0.2885 23740TIP3 OH227793 8.520 3.677 2.458 -0.1227 -0.1499 -0.2734 23740TIP3 H127794 8.511 3.599 2.403 -0.7642 -0.6769 0.5488 23740TIP3 H227795 8.435 3.720 2.453 -0.9475 -1.3446 1.9327 23741TIP3 OH227796 4.847 5.970 12.204 0.2085 -0.5384 0.1188 23741TIP3 H127797 4.930 5.957 12.249 1.0072 -0.5589 -1.3165 23741TIP3 H227798 4.832 5.889 12.156 -0.9476 -0.7594 0.7967 23742TIP3 OH227799 3.359 9.617 10.248 0.0553 -0.0691 0.0987 23742TIP3 H127800 3.288 9.562 10.216 0.3421 -0.0653 -0.5615 23742TIP3 H227801 3.350 9.698 10.198 0.7486 -0.2103 -0.2633 23743TIP3 OH227802 1.639 3.704 3.323 0.0942 -0.0339 -0.1815 23743TIP3 H127803 1.554 3.708 3.367 -0.3954 0.0787 -1.0935 23743TIP3 H227804 1.697 3.756 3.378 -0.2963 -0.5398 0.7282 23744TIP3 OH227805 10.062 1.426 9.135 -0.3644 0.1180 -0.3231 23744TIP3 H127806 10.035 1.515 9.155 0.7474 0.3827 0.1022 23744TIP3 H227807 10.070 1.424 9.039 -0.4924 0.4392 -0.3402 23745TIP3 OH227808 8.191 1.456 4.532 0.1958 -0.3029 0.1216 23745TIP3 H127809 8.269 1.445 4.477 2.3082 2.0026 2.3706 23745TIP3 H227810 8.117 1.446 4.473 2.1247 -3.0227 -2.0799 23746TIP3 OH227811 9.211 0.818 2.334 -0.2347 -0.3539 0.2999 23746TIP3 H127812 9.149 0.770 2.390 0.3616 -0.7581 0.6168 23746TIP3 H227813 9.266 0.866 2.395 0.4573 -0.8364 0.0671 23747TIP3 OH227814 2.596 4.804 1.851 0.0649 -0.3567 -0.7409 23747TIP3 H127815 2.522 4.853 1.886 0.5845 -0.5513 0.6653 23747TIP3 H227816 2.627 4.857 1.777 0.1556 1.0622 0.2885 23748TIP3 OH227817 2.736 4.186 12.300 0.1777 0.5013 -0.0979 23748TIP3 H127818 2.645 4.164 12.319 1.0369 -1.3770 2.4163 23748TIP3 H227819 2.739 4.282 12.307 -1.5569 0.6041 -0.1838 23749TIP3 OH227820 0.493 2.208 3.473 -0.6273 -0.2327 0.4316 23749TIP3 H127821 0.569 2.176 3.521 0.5177 1.0671 -0.4285 23749TIP3 H227822 0.436 2.246 3.540 -0.0885 -0.3807 0.9827 23750TIP3 OH227823 9.465 10.623 2.804 -0.3013 -0.1539 0.7106 23750TIP3 H127824 9.408 10.555 2.769 -0.0124 -0.8416 1.5666 23750TIP3 H227825 9.554 10.593 2.785 -0.0932 2.0218 -2.8033 23751TIP3 OH227826 6.727 8.636 13.205 -0.3462 -0.0185 0.0268 23751TIP3 H127827 6.698 8.663 13.118 -0.4942 0.2106 0.1462 23751TIP3 H227828 6.810 8.592 13.190 -0.2244 0.2842 -0.1996 23752TIP3 OH227829 5.106 7.978 0.133 -0.5072 0.1846 -0.1049 23752TIP3 H127830 5.078 7.988 0.042 -1.1687 1.9713 0.2374 23752TIP3 H227831 5.067 8.053 0.178 -2.2291 -1.9386 2.1778 23753TIP3 OH227832 7.578 11.752 8.603 -0.3022 0.0764 -0.0378 23753TIP3 H127833 7.552 11.690 8.535 -0.4290 -0.0856 0.1566 23753TIP3 H227834 7.649 11.708 8.649 -1.1803 -0.4349 0.8562 23754TIP3 OH227835 10.744 5.627 10.196 0.4770 0.5705 0.1634 23754TIP3 H127836 10.660 5.667 10.173 -1.0307 -0.2956 3.5834 23754TIP3 H227837 10.731 5.534 10.179 1.2031 0.5632 -0.4005 23755TIP3 OH227838 -0.011 11.759 1.837 -0.2503 0.5821 -1.0102 23755TIP3 H127839 0.032 11.752 1.922 -0.0178 0.8619 -1.0996 23755TIP3 H227840 0.047 11.816 1.786 -0.5711 0.7122 -1.2368 23756TIP3 OH227841 1.161 3.446 0.333 0.4014 0.2775 0.1077 23756TIP3 H127842 1.075 3.465 0.370 0.5302 -0.2255 0.6776 23756TIP3 H227843 1.144 3.378 0.267 0.4149 -0.1222 0.5124 23757TIP3 OH227844 1.030 9.935 11.387 -0.0656 0.0063 0.3818 23757TIP3 H127845 1.071 9.883 11.318 -1.8101 0.6937 -1.2606 23757TIP3 H227846 1.009 9.871 11.456 0.3906 -0.9567 -0.3463 23758TIP3 OH227847 4.638 6.549 5.372 0.0160 0.1502 -0.3113 23758TIP3 H127848 4.727 6.527 5.398 -0.6171 -0.5934 1.4285 23758TIP3 H227849 4.583 6.495 5.429 -1.5463 0.5293 -1.3994 23759TIP3 OH227850 6.097 3.575 8.702 0.2243 -0.0647 0.0179 23759TIP3 H127851 6.073 3.606 8.790 -0.0552 0.5320 -0.2601 23759TIP3 H227852 6.101 3.655 8.649 0.8391 -0.3713 -0.4100 23760TIP3 OH227853 0.564 2.346 1.100 0.2807 0.2005 -0.4019 23760TIP3 H127854 0.537 2.257 1.076 -0.1498 0.3223 -0.3827 23760TIP3 H227855 0.490 2.381 1.149 0.1941 0.7858 -0.9338 23761TIP3 OH227856 1.295 9.852 1.956 0.0223 -0.3139 0.2754 23761TIP3 H127857 1.363 9.847 2.024 0.5254 -1.8445 -0.3017 23761TIP3 H227858 1.213 9.833 2.003 0.4752 -2.2963 0.3414 23762TIP3 OH227859 5.826 9.361 3.911 0.0297 -0.1743 0.8365 23762TIP3 H127860 5.841 9.288 3.971 -0.1983 -1.0436 -0.1473 23762TIP3 H227861 5.833 9.322 3.824 -0.7049 0.8643 0.3035 23763TIP3 OH227862 4.682 8.848 11.555 0.1472 0.3526 0.4172 23763TIP3 H127863 4.626 8.784 11.511 0.5186 1.1530 -1.2667 23763TIP3 H227864 4.770 8.813 11.547 0.1227 0.0015 1.4665 23764TIP3 OH227865 0.114 8.120 9.238 0.7358 0.0894 0.2002 23764TIP3 H127866 0.119 8.201 9.288 0.4916 -0.2157 0.7176 23764TIP3 H227867 0.206 8.093 9.228 0.8418 0.5853 -0.2405 23765TIP3 OH227868 6.824 7.835 12.172 -0.8377 0.0340 0.8246 23765TIP3 H127869 6.790 7.918 12.138 -1.7871 -0.1305 1.3314 23765TIP3 H227870 6.906 7.859 12.216 0.0304 0.3603 -0.8641 23766TIP3 OH227871 7.262 0.687 3.074 -0.4644 0.1544 -0.1227 23766TIP3 H127872 7.303 0.686 3.160 0.3936 0.6464 -0.5094 23766TIP3 H227873 7.210 0.607 3.070 -0.5265 0.1398 0.8532 23767TIP3 OH227874 10.590 3.814 9.486 -0.7363 -0.3394 0.4842 23767TIP3 H127875 10.500 3.810 9.518 -0.7482 -1.4524 0.3196 23767TIP3 H227876 10.582 3.815 9.390 -0.5551 -1.4578 0.4429 23768TIP3 OH227877 6.954 5.442 12.425 -0.3507 -0.4350 0.2096 23768TIP3 H127878 6.921 5.380 12.360 -0.8355 -0.1702 0.1994 23768TIP3 H227879 6.876 5.488 12.457 -0.0585 -0.2018 0.6044 23769TIP3 OH227880 5.123 8.208 3.295 0.2580 -0.2352 -0.2420 23769TIP3 H127881 5.110 8.165 3.210 1.0498 -0.4095 -0.2857 23769TIP3 H227882 5.115 8.138 3.359 -1.6564 0.1129 -0.0457 23770TIP3 OH227883 7.899 3.339 11.115 0.3583 0.3790 0.3408 23770TIP3 H127884 7.937 3.330 11.202 0.2714 1.1207 0.4645 23770TIP3 H227885 7.897 3.433 11.099 -0.6184 0.3179 -0.0184 23771TIP3 OH227886 10.924 3.519 0.841 0.4226 -0.0976 0.5612 23771TIP3 H127887 10.877 3.534 0.758 0.8697 0.1048 0.3389 23771TIP3 H227888 10.924 3.605 0.883 -0.2485 -0.3082 1.0165 23772TIP3 OH227889 9.236 8.907 3.620 -0.4273 -0.8552 0.0729 23772TIP3 H127890 9.189 8.900 3.537 -0.7907 1.8014 -0.0297 23772TIP3 H227891 9.228 8.999 3.645 2.3586 -0.8711 1.4672 23773TIP3 OH227892 9.007 2.722 3.975 0.1821 -0.3766 -0.5286 23773TIP3 H127893 8.968 2.807 3.958 -0.5553 -1.0924 -2.7637 23773TIP3 H227894 9.100 2.734 3.956 0.3274 0.2241 0.4776 23774TIP3 OH227895 0.521 2.372 11.994 -0.3410 -0.3705 -0.2448 23774TIP3 H127896 0.578 2.334 12.060 -0.5307 -0.2373 -0.0045 23774TIP3 H227897 0.450 2.413 12.043 -1.6333 -2.0916 -0.5822 23775TIP3 OH227898 10.849 11.649 3.576 0.1391 -0.0383 0.3860 23775TIP3 H127899 10.768 11.604 3.552 0.5836 0.0628 -1.4832 23775TIP3 H227900 10.918 11.585 3.557 0.5422 0.0559 1.4849 23776TIP3 OH227901 1.784 1.187 12.544 -0.0034 0.0583 -0.2296 23776TIP3 H127902 1.826 1.245 12.607 -1.1212 0.8673 -0.2060 23776TIP3 H227903 1.807 1.224 12.458 -1.0178 0.7870 -0.2074 23777TIP3 OH227904 10.068 6.018 2.281 -0.0154 -0.3533 -0.2496 23777TIP3 H127905 10.031 6.060 2.203 -2.9527 -2.7165 -0.3269 23777TIP3 H227906 10.038 6.073 2.354 -1.1644 -0.5417 -0.5489 23778TIP3 OH227907 0.939 9.300 0.670 -0.0344 0.3852 -0.2386 23778TIP3 H127908 0.976 9.377 0.715 0.5743 -0.0899 0.0817 23778TIP3 H227909 1.005 9.232 0.681 -0.4980 -0.1387 -0.6732 23779TIP3 OH227910 3.874 4.772 0.469 0.0570 -0.0058 -0.3590 23779TIP3 H127911 3.803 4.714 0.494 -0.0371 0.6324 0.9380 23779TIP3 H227912 3.949 4.743 0.521 0.0710 0.8545 0.1375 23780TIP3 OH227913 3.689 0.314 0.965 -0.1198 -0.9110 -0.2534 23780TIP3 H127914 3.731 0.394 0.998 -1.3840 -0.7719 1.1334 23780TIP3 H227915 3.720 0.306 0.875 -0.5607 1.6041 -0.7120 23781TIP3 OH227916 7.136 1.899 3.462 -0.0577 0.0043 -0.0618 23781TIP3 H127917 7.107 1.845 3.536 -1.0518 -0.9266 -1.1039 23781TIP3 H227918 7.169 1.836 3.398 0.5868 0.7854 -0.5112 23782TIP3 OH227919 0.683 5.283 2.171 -0.4176 0.2470 -0.2133 23782TIP3 H127920 0.647 5.194 2.176 0.2432 -0.2815 -2.9459 23782TIP3 H227921 0.606 5.339 2.161 -0.8527 0.0482 1.7282 23783TIP3 OH227922 5.923 11.199 0.474 0.6874 0.7741 0.3947 23783TIP3 H127923 5.971 11.268 0.519 -1.1497 0.9592 2.2029 23783TIP3 H227924 5.841 11.190 0.523 0.1776 -1.6114 -0.7379 23784TIP3 OH227925 10.714 8.538 11.610 -0.1151 -0.5794 -0.4776 23784TIP3 H127926 10.624 8.556 11.585 -0.0616 -0.0839 -0.3171 23784TIP3 H227927 10.750 8.623 11.636 0.7580 -0.5498 -1.6951 23785TIP3 OH227928 0.755 10.655 10.464 -0.3786 0.9256 -0.3490 23785TIP3 H127929 0.741 10.577 10.518 1.5516 0.5232 -0.3586 23785TIP3 H227930 0.710 10.635 10.382 0.4450 -0.3946 -0.5124 23786TIP3 OH227931 3.045 9.264 2.486 -0.0073 0.1226 -0.3037 23786TIP3 H127932 2.980 9.216 2.436 -0.0908 -1.2674 1.0693 23786TIP3 H227933 3.129 9.222 2.464 0.1474 0.4629 -0.3783 23787TIP3 OH227934 3.067 4.152 3.690 0.2703 -0.4030 -0.3248 23787TIP3 H127935 3.093 4.209 3.618 0.9206 -1.6146 -1.0787 23787TIP3 H227936 3.144 4.149 3.747 0.2430 -0.5553 -0.2962 23788TIP3 OH227937 11.189 10.525 4.721 0.4343 0.4038 -0.6394 23788TIP3 H127938 11.259 10.519 4.655 1.4000 0.0812 0.3778 23788TIP3 H227939 11.225 10.582 4.789 -0.2092 0.0798 -0.0103 23789TIP3 OH227940 8.171 7.066 3.371 -0.1053 -0.1078 -0.4510 23789TIP3 H127941 8.262 7.044 3.390 -0.0754 -1.1306 -1.6434 23789TIP3 H227942 8.173 7.159 3.347 0.6563 -0.1944 -0.7282 23790TIP3 OH227943 1.301 1.177 12.816 0.5561 0.1606 -0.3374 23790TIP3 H127944 1.244 1.180 12.739 1.4180 0.0784 -0.9895 23790TIP3 H227945 1.388 1.157 12.781 0.7734 -0.8788 0.7583 23791TIP3 OH227946 8.855 6.112 3.125 -0.4352 -0.0883 -0.5551 23791TIP3 H127947 8.852 6.202 3.095 -0.1706 0.4162 0.8555 23791TIP3 H227948 8.944 6.082 3.104 0.0301 0.5383 0.4403 23792TIP3 OH227949 0.716 2.056 13.129 0.0600 -0.4631 -0.1229 23792TIP3 H127950 0.780 2.107 13.178 -0.4336 1.4206 -1.3512 23792TIP3 H227951 0.726 2.084 13.039 -0.0145 -2.8392 -0.9440 23793TIP3 OH227952 7.624 4.210 9.260 0.0666 0.1909 -0.2429 23793TIP3 H127953 7.640 4.289 9.312 0.5232 0.0397 -0.1509 23793TIP3 H227954 7.677 4.142 9.302 0.3075 0.0233 -0.8051 23794TIP3 OH227955 11.565 9.849 10.302 0.5936 0.4475 0.5250 23794TIP3 H127956 11.608 9.934 10.314 -0.8118 1.3483 -0.5289 23794TIP3 H227957 11.609 9.811 10.226 -0.1128 1.1500 -0.2500 23795TIP3 OH227958 3.914 7.562 0.126 0.1488 0.0808 -0.3249 23795TIP3 H127959 3.981 7.583 0.061 -0.7683 1.2691 -0.9336 23795TIP3 H227960 3.835 7.545 0.074 0.0815 -1.8854 0.3462 23796TIP3 OH227961 8.470 1.141 11.507 -0.4070 0.1873 -0.2198 23796TIP3 H127962 8.562 1.148 11.483 -0.1004 0.3509 0.9629 23796TIP3 H227963 8.433 1.079 11.443 0.3239 0.7421 -1.2089 23797TIP3 OH227964 11.140 4.157 12.191 -0.8047 -0.2653 -0.4454 23797TIP3 H127965 11.208 4.143 12.124 3.9656 1.5117 3.4607 23797TIP3 H227966 11.112 4.068 12.214 1.6979 -1.2826 -0.9214 23798TIP3 OH227967 2.091 10.778 10.337 0.1020 0.1429 -0.0443 23798TIP3 H127968 2.145 10.730 10.274 0.2649 1.4104 -0.9196 23798TIP3 H227969 2.028 10.826 10.282 0.1118 1.1116 0.7566 23799TIP3 OH227970 7.436 5.897 2.542 -0.6637 0.3222 -0.2343 23799TIP3 H127971 7.439 5.931 2.631 -1.1839 0.6532 -0.3369 23799TIP3 H227972 7.509 5.940 2.497 1.3169 -1.8431 0.6896 23800TIP3 OH227973 0.102 7.341 3.762 0.5704 -0.4143 -0.4017 23800TIP3 H127974 0.050 7.297 3.694 1.7928 -1.0112 -0.9831 23800TIP3 H227975 0.093 7.435 3.742 -0.7696 -0.4562 -0.1019 23801TIP3 OH227976 0.656 4.038 11.729 -0.2218 -0.0287 0.4574 23801TIP3 H127977 0.629 4.053 11.820 -0.0739 -1.7618 0.8249 23801TIP3 H227978 0.715 3.963 11.734 0.5622 0.4520 -0.9736 23802TIP3 OH227979 7.848 11.678 11.265 0.5046 -0.0986 -0.0877 23802TIP3 H127980 7.765 11.643 11.297 0.8771 -0.2835 0.6953 23802TIP3 H227981 7.823 11.738 11.195 -0.3968 1.0364 1.1720 23803TIP3 OH227982 0.993 0.669 0.307 -0.6530 -0.3455 0.8322 23803TIP3 H127983 0.969 0.750 0.263 0.3801 -0.1261 0.6511 23803TIP3 H227984 0.950 0.600 0.256 -0.2621 -0.0215 0.0459 23804TIP3 OH227985 5.828 9.627 3.995 -0.5369 0.2941 0.4147 23804TIP3 H127986 5.768 9.654 3.926 -2.6838 0.2012 2.1114 23804TIP3 H227987 5.843 9.534 3.978 -0.8423 0.3280 -0.0658 23805TIP3 OH227988 3.531 3.595 1.930 -0.3383 0.5985 0.4692 23805TIP3 H127989 3.624 3.588 1.950 -0.8985 0.0242 3.2672 23805TIP3 H227990 3.506 3.508 1.898 -0.2221 0.2416 1.3272 23806TIP3 OH227991 0.157 0.854 3.893 -0.3309 -0.4568 -0.9197 23806TIP3 H127992 0.249 0.873 3.873 0.0556 -0.6568 0.5623 23806TIP3 H227993 0.158 0.762 3.920 -0.8134 -0.2013 -0.0236 23807TIP3 OH227994 8.111 2.551 3.879 -0.3490 0.2550 0.0976 23807TIP3 H127995 8.193 2.532 3.834 -0.1297 -0.8750 0.9363 23807TIP3 H227996 8.046 2.496 3.836 0.2455 -2.4636 2.3880 23808TIP3 OH227997 2.208 2.992 10.397 0.3654 0.1294 -0.4505 23808TIP3 H127998 2.145 2.938 10.444 1.0417 0.6635 1.1465 23808TIP3 H227999 2.247 3.048 10.465 0.2942 2.0177 -1.8925 23809TIP3 OH228000 5.617 2.685 12.947 -0.1935 -0.3577 -0.0403 23809TIP3 H128001 5.548 2.751 12.959 1.3433 1.1583 0.9455 23809TIP3 H228002 5.629 2.681 12.852 -0.1114 1.0786 -0.1232 23810TIP3 OH228003 1.543 1.777 4.205 -0.0136 0.2317 -0.4017 23810TIP3 H128004 1.530 1.777 4.300 -3.3829 -0.6105 -0.7330 23810TIP3 H228005 1.500 1.857 4.175 2.5356 1.4088 -1.1658 23811TIP3 OH228006 4.477 11.031 2.410 0.1422 0.2401 0.5848 23811TIP3 H128007 4.526 11.058 2.333 0.2778 -0.1895 0.5208 23811TIP3 H228008 4.542 11.029 2.481 -0.2325 1.9474 1.0196 23812TIP3 OH228009 10.691 11.668 2.238 -0.2153 0.0585 0.5252 23812TIP3 H128010 10.616 11.686 2.181 -1.1469 0.3659 1.7916 23812TIP3 H228011 10.687 11.574 2.254 -1.9255 0.3974 2.6140 23813TIP3 OH228012 3.773 1.480 1.130 0.7354 -0.6094 -0.0358 23813TIP3 H128013 3.694 1.505 1.083 0.6853 -1.5272 -0.4555 23813TIP3 H228014 3.844 1.519 1.080 0.5158 1.1818 0.9712 23814TIP3 OH228015 2.061 8.494 10.455 -0.1189 0.0505 -0.4140 23814TIP3 H128016 2.156 8.494 10.444 -0.2971 1.9241 -2.6783 23814TIP3 H228017 2.035 8.584 10.435 -2.4065 -0.4917 -0.0823 23815TIP3 OH228018 0.840 9.022 1.580 -0.2617 0.0935 0.3336 23815TIP3 H128019 0.836 9.031 1.676 -0.6920 -0.8840 0.4209 23815TIP3 H228020 0.846 9.112 1.548 -1.6681 0.5419 1.2218 23816TIP3 OH228021 4.305 4.349 3.280 0.0853 -0.5647 -0.0217 23816TIP3 H128022 4.308 4.302 3.363 0.4069 0.3286 0.4913 23816TIP3 H228023 4.223 4.321 3.239 -1.4666 0.9785 1.8307 23817TIP3 OH228024 7.063 8.186 12.661 0.3101 0.3173 -0.0080 23817TIP3 H128025 7.082 8.158 12.571 1.9028 1.5336 -0.0875 23817TIP3 H228026 6.971 8.164 12.674 0.1820 -0.3227 -1.7733 23818TIP3 OH228027 3.315 9.248 12.798 -0.0304 0.1470 -0.1072 23818TIP3 H128028 3.240 9.189 12.794 1.2850 -1.6237 0.4937 23818TIP3 H228029 3.345 9.245 12.889 0.2235 1.5803 -0.1093 23819TIP3 OH228030 1.810 4.204 1.561 0.3735 -0.7690 0.3309 23819TIP3 H128031 1.734 4.237 1.514 0.0610 -3.3277 -1.1418 23819TIP3 H228032 1.798 4.234 1.651 -1.3146 0.5499 -0.2909 23820TIP3 OH228033 5.863 10.134 4.452 0.1748 -0.2573 0.2631 23820TIP3 H128034 5.892 10.166 4.538 -0.6313 0.0431 0.4381 23820TIP3 H228035 5.852 10.040 4.465 3.0951 -0.7789 -0.4090 23821TIP3 OH228036 7.727 10.107 2.281 0.7286 0.2931 0.1405 23821TIP3 H128037 7.722 10.197 2.247 1.8614 1.5231 2.8960 23821TIP3 H228038 7.730 10.052 2.202 0.3818 2.6677 -1.6608 23822TIP3 OH228039 4.429 5.594 13.012 -0.3315 -0.3498 0.4051 23822TIP3 H128040 4.467 5.573 13.097 1.5702 0.9073 -0.0684 23822TIP3 H228041 4.433 5.512 12.963 -0.2984 -0.7803 1.1210 23823TIP3 OH228042 11.467 1.450 11.889 0.4219 -0.1037 0.5461 23823TIP3 H128043 11.505 1.386 11.948 1.1663 0.8292 1.1078 23823TIP3 H228044 11.469 1.532 11.938 -1.2993 0.1921 0.1594 23824TIP3 OH228045 8.341 8.988 12.772 0.3378 -0.2363 0.5403 23824TIP3 H128046 8.253 9.005 12.807 0.2034 0.3571 -0.0683 23824TIP3 H228047 8.370 8.909 12.818 0.1570 0.4870 1.9799 23825TIP3 OH228048 7.285 0.876 12.365 0.0090 -0.2654 0.3651 23825TIP3 H128049 7.334 0.894 12.285 -1.4804 -0.8810 -0.7383 23825TIP3 H228050 7.290 0.957 12.416 -0.9727 1.0006 -1.4364 23826TIP3 OH228051 9.504 8.526 10.574 0.3412 -0.3049 -0.4275 23826TIP3 H128052 9.487 8.581 10.497 -1.0353 1.9229 1.3303 23826TIP3 H228053 9.524 8.589 10.644 1.1290 -2.2179 1.1635 23827TIP3 OH228054 9.752 8.170 1.053 0.4474 0.8749 -0.2540 23827TIP3 H128055 9.682 8.215 1.007 -0.1851 -0.5381 -0.7242 23827TIP3 H228056 9.715 8.150 1.139 0.1022 -0.2023 -0.6308 23828TIP3 OH228057 8.535 5.812 1.149 -0.5294 -0.2479 0.0476 23828TIP3 H128058 8.560 5.827 1.058 0.3482 0.0628 0.3279 23828TIP3 H228059 8.614 5.832 1.199 -1.4257 1.0798 1.0139 23829TIP3 OH228060 6.615 5.136 2.430 -0.2025 -0.3099 0.1424 23829TIP3 H128061 6.538 5.108 2.481 -0.1643 -2.8151 -1.0268 23829TIP3 H228062 6.600 5.100 2.343 0.5103 2.4908 -1.2401 23830TIP3 OH228063 5.718 2.630 3.621 0.1661 -0.3392 0.1065 23830TIP3 H128064 5.763 2.619 3.538 0.6817 -0.2502 0.3728 23830TIP3 H228065 5.626 2.612 3.601 0.3986 -1.0603 -0.3211 23831TIP3 OH228066 1.842 7.608 10.291 -0.0724 -0.0775 -0.1319 23831TIP3 H128067 1.785 7.536 10.316 -0.0506 0.0786 0.3725 23831TIP3 H228068 1.791 7.687 10.309 0.2273 0.0561 0.1413 23832TIP3 OH228069 9.647 5.666 2.272 -0.5320 -0.3994 -0.1115 23832TIP3 H128070 9.598 5.584 2.261 -0.8733 -0.4297 1.4592 23832TIP3 H228071 9.681 5.685 2.184 -0.3788 -2.2561 -0.4981 23833TIP3 OH228072 7.240 5.557 2.924 0.1429 0.6573 -0.2203 23833TIP3 H128073 7.180 5.488 2.896 1.5222 -0.5437 -0.3795 23833TIP3 H228074 7.187 5.636 2.928 -0.8759 0.1822 -2.8150 23834TIP3 OH228075 1.645 3.804 1.377 -0.3101 0.0744 -0.3304 23834TIP3 H128076 1.634 3.870 1.309 -0.8869 1.6389 1.2187 23834TIP3 H228077 1.723 3.831 1.425 0.6609 -1.5485 -0.8955 23835TIP3 OH228078 8.156 9.141 1.550 -0.1162 -0.1384 -0.0404 23835TIP3 H128079 8.080 9.198 1.541 1.3379 1.7231 -1.6057 23835TIP3 H228080 8.177 9.115 1.460 0.3055 -1.7584 0.4871 23836TIP3 OH228081 3.775 6.015 11.835 0.4310 -0.3065 0.5062 23836TIP3 H128082 3.772 6.032 11.929 0.4206 0.4873 0.3752 23836TIP3 H228083 3.766 5.920 11.827 3.5612 -0.7771 1.4409 23837TIP3 OH228084 6.131 3.930 2.571 -0.8442 -0.1471 -0.2096 23837TIP3 H128085 6.125 3.961 2.481 -0.3055 0.0132 -0.1935 23837TIP3 H228086 6.101 4.004 2.624 -2.4871 -0.6924 -0.3013 23838TIP3 OH228087 3.760 7.298 9.635 -0.3689 -0.0467 -0.0191 23838TIP3 H128088 3.735 7.373 9.581 -0.5708 -0.5774 -0.6680 23838TIP3 H228089 3.833 7.257 9.588 -0.9954 -0.9169 -0.2480 23839TIP3 OH228090 5.874 3.609 3.561 0.3883 -0.1364 -0.0601 23839TIP3 H128091 5.896 3.646 3.476 0.4420 -1.9972 -0.9124 23839TIP3 H228092 5.833 3.681 3.609 1.0722 1.1704 -1.3507 23840TIP3 OH228093 4.970 0.837 1.901 0.1788 0.7802 -0.0312 23840TIP3 H128094 4.962 0.743 1.918 1.2939 0.5619 -0.6248 23840TIP3 H228095 4.967 0.845 1.806 -0.3036 1.3984 0.0264 23841TIP3 OH228096 3.990 1.947 3.111 0.0837 0.2697 -0.2355 23841TIP3 H128097 3.924 1.949 3.042 0.1650 0.2160 -0.3150 23841TIP3 H228098 4.067 1.907 3.070 -0.4399 -1.4514 0.3936 23842TIP3 OH228099 1.082 2.987 8.519 0.0665 0.2463 -0.0502 23842TIP3 H128100 1.046 2.972 8.432 0.3854 0.8217 -0.2929 23842TIP3 H228101 1.024 2.941 8.578 -1.0512 1.1290 -0.4305 23843TIP3 OH228102 2.923 4.433 3.722 0.2594 -0.0682 0.6568 23843TIP3 H128103 2.922 4.339 3.702 0.5645 -0.5456 2.6327 23843TIP3 H228104 2.999 4.444 3.780 0.8076 1.5984 -0.3105 23844TIP3 OH228105 7.960 2.296 3.284 0.4404 0.2272 0.4500 23844TIP3 H128106 7.869 2.280 3.258 0.7644 -0.0051 -0.6134 23844TIP3 H228107 7.997 2.208 3.294 0.9562 0.3069 -0.6669 23845TIP3 OH228108 4.199 10.426 2.763 -0.4322 0.4431 0.0329 23845TIP3 H128109 4.214 10.340 2.723 -2.9555 0.0604 -0.2377 23845TIP3 H228110 4.282 10.446 2.808 0.6813 -1.4822 -1.0358 23846TIP3 OH228111 7.177 5.762 1.010 -0.3630 1.1458 0.0245 23846TIP3 H128112 7.239 5.835 1.014 0.1089 0.7286 0.3967 23846TIP3 H228113 7.102 5.798 0.962 0.6620 1.2868 -1.5532 23847TIP3 OH228114 7.420 8.165 4.460 -0.3297 -0.3158 0.5131 23847TIP3 H128115 7.497 8.204 4.419 0.2201 -1.3433 0.5189 23847TIP3 H228116 7.397 8.092 4.403 -1.3022 -0.0274 0.5231 23848TIP3 OH228117 7.073 0.886 0.947 0.2085 -0.9835 0.6719 23848TIP3 H128118 7.111 0.929 1.023 -3.8591 2.1416 1.2894 23848TIP3 H228119 7.051 0.798 0.978 0.9671 -0.6481 2.2820 23849TIP3 OH228120 11.437 0.450 0.472 -0.1640 0.1648 -0.0426 23849TIP3 H128121 11.384 0.444 0.552 -2.2379 -0.5200 -1.3796 23849TIP3 H228122 11.491 0.527 0.485 -2.7865 2.0211 0.7256 23850TIP3 OH228123 3.788 1.452 9.072 -0.0452 0.4218 -0.4226 23850TIP3 H128124 3.860 1.390 9.084 -1.3691 -0.9757 0.5050 23850TIP3 H228125 3.718 1.401 9.032 -0.7352 1.6312 -0.8155 23851TIP3 OH228126 11.155 5.732 11.076 -0.8555 0.5273 0.1547 23851TIP3 H128127 11.064 5.708 11.058 0.0223 0.1931 -5.5637 23851TIP3 H228128 11.154 5.828 11.080 -1.4214 0.5391 -0.1452 23852TIP3 OH228129 1.773 0.907 12.515 -0.2531 0.1135 -0.2124 23852TIP3 H128130 1.776 1.002 12.514 2.2841 0.1223 -0.7944 23852TIP3 H228131 1.809 0.883 12.601 1.8036 -0.2299 -1.0916 23853TIP3 OH228132 6.945 8.306 0.463 -0.4419 0.2478 -0.2308 23853TIP3 H128133 6.981 8.277 0.547 0.7211 -0.4396 -0.9477 23853TIP3 H228134 6.976 8.396 0.454 -1.2963 0.6313 0.4557 23854TIP3 OH228135 9.813 8.253 3.503 -0.0628 0.1378 0.0615 23854TIP3 H128136 9.824 8.166 3.542 0.3443 -0.2325 -0.8535 23854TIP3 H228137 9.740 8.292 3.551 2.8451 1.3411 4.0468 23855TIP3 OH228138 9.861 7.010 9.874 -0.0359 0.5510 -0.6449 23855TIP3 H128139 9.855 6.918 9.897 -0.2181 0.5648 -0.6370 23855TIP3 H228140 9.944 7.039 9.912 -0.9666 0.9254 1.2012 23856TIP3 OH228141 9.155 1.502 12.322 0.2905 -0.5299 0.1202 23856TIP3 H128142 9.075 1.542 12.288 0.7783 0.8034 0.4720 23856TIP3 H228143 9.132 1.473 12.410 0.3182 0.3024 0.4088 23857TIP3 OH228144 3.288 0.892 11.105 0.0136 0.1287 -0.1569 23857TIP3 H128145 3.222 0.931 11.047 -1.0172 -0.4341 0.6208 23857TIP3 H228146 3.239 0.860 11.180 0.8931 -2.1367 -0.4868 23858TIP3 OH228147 6.979 0.779 0.727 -0.4940 0.2917 -0.5196 23858TIP3 H128148 6.913 0.847 0.736 1.1293 2.1014 -1.4683 23858TIP3 H228149 7.042 0.797 0.797 1.6484 1.9262 -2.6774 23859TIP3 OH228150 2.802 5.874 13.173 0.3140 -0.3645 -0.0351 23859TIP3 H128151 2.893 5.885 13.199 0.5142 -3.0078 0.7312 23859TIP3 H228152 2.807 5.827 13.089 -0.2796 -1.8314 0.7153 23860TIP3 OH228153 10.992 1.495 12.221 0.4875 0.1171 -0.0324 23860TIP3 H128154 10.976 1.589 12.226 2.0041 0.4884 -1.2782 23860TIP3 H228155 10.941 1.466 12.146 -0.7568 -0.2725 0.9323 23861TIP3 OH228156 1.372 8.408 2.926 0.3322 -0.4383 -0.7007 23861TIP3 H128157 1.440 8.390 2.992 -1.5407 -2.5304 0.8562 23861TIP3 H228158 1.305 8.457 2.974 -1.0571 -1.9789 -0.9523 23862TIP3 OH228159 5.238 0.897 1.243 0.0570 0.0826 -0.3693 23862TIP3 H128160 5.181 0.849 1.183 -1.9023 1.7416 0.0665 23862TIP3 H228161 5.203 0.986 1.245 0.8809 0.4481 2.1686 23863TIP3 OH228162 8.858 3.186 13.204 -0.4010 -0.2256 -0.1614 23863TIP3 H128163 8.878 3.277 13.180 2.1114 -0.0621 2.0993 23863TIP3 H228164 8.872 3.137 13.123 2.6269 0.9122 -0.4543 23864TIP3 OH228165 1.826 10.140 10.474 -0.2638 0.1247 -0.6611 23864TIP3 H128166 1.817 10.103 10.387 -1.2299 0.1229 -0.5625 23864TIP3 H228167 1.882 10.077 10.521 1.3871 0.7941 -1.6427 23865TIP3 OH228168 11.770 0.287 11.882 -0.5228 -0.5179 -0.7362 23865TIP3 H128169 11.779 0.330 11.968 -0.4320 0.0323 -1.0144 23865TIP3 H228170 11.723 0.351 11.829 1.3297 0.0709 -1.7461 23866TIP3 OH228171 5.549 8.326 3.220 -0.1907 -0.0114 -0.3416 23866TIP3 H128172 5.507 8.412 3.223 -0.9689 -0.3702 -0.6729 23866TIP3 H228173 5.583 8.313 3.309 -1.2416 0.0597 0.0805 23867TIP3 OH228174 10.131 1.721 0.048 -0.8273 0.2350 -0.6326 23867TIP3 H128175 10.172 1.636 0.064 -0.6625 0.6332 1.2222 23867TIP3 H228176 10.198 1.771 0.001 0.1206 0.2139 0.6324 23868TIP3 OH228177 0.800 9.883 0.252 0.4412 -0.0409 0.2233 23868TIP3 H128178 0.887 9.905 0.220 -0.8033 3.0050 -1.5059 23868TIP3 H228179 0.791 9.789 0.237 2.0716 0.2141 -3.1408 23869TIP3 OH228180 9.560 10.863 8.221 -0.1699 -0.2352 -0.1043 23869TIP3 H128181 9.566 10.900 8.309 -1.5351 0.6004 -0.3293 23869TIP3 H228182 9.477 10.896 8.187 0.8075 0.3273 -2.1091 23870TIP3 OH228183 5.571 6.883 0.006 0.0721 0.2289 -0.1662 23870TIP3 H128184 5.640 6.828 0.042 0.6208 0.6068 -0.6301 23870TIP3 H228185 5.522 6.914 0.083 0.1043 -0.4468 0.1287 23871TIP3 OH228186 5.998 3.803 1.529 -0.4402 -0.0716 0.0550 23871TIP3 H128187 6.080 3.762 1.504 0.0168 0.3862 0.7478 23871TIP3 H228188 5.940 3.729 1.551 0.5428 -0.3795 1.8212 23872TIP3 OH228189 5.760 5.224 8.947 0.0358 -0.1950 -0.0617 23872TIP3 H128190 5.667 5.224 8.969 0.0916 0.4456 0.1871 23872TIP3 H228191 5.801 5.173 9.017 0.2067 1.8032 1.3658 23873TIP3 OH228192 6.626 6.868 3.328 -0.4788 -0.1179 -0.3079 23873TIP3 H128193 6.689 6.828 3.388 -1.8953 -1.8053 0.1115 23873TIP3 H228194 6.580 6.933 3.381 -0.8545 -0.7048 0.0863 23874TIP3 OH228195 8.300 6.842 12.435 -0.3034 0.1704 0.0492 23874TIP3 H128196 8.369 6.901 12.464 0.0627 0.7363 -1.8357 23874TIP3 H228197 8.223 6.869 12.484 0.6277 -0.0349 1.6925 23875TIP3 OH228198 6.476 1.369 9.346 -0.9103 0.8698 0.0286 23875TIP3 H128199 6.571 1.362 9.351 -0.8059 1.3120 -1.0322 23875TIP3 H228200 6.445 1.338 9.432 0.1879 0.9344 0.4677 23876TIP3 OH228201 3.453 5.848 0.773 -0.0710 0.2674 0.0754 23876TIP3 H128202 3.440 5.831 0.680 1.0732 1.7596 -0.4005 23876TIP3 H228203 3.396 5.922 0.792 0.1639 0.3623 0.4161 23877TIP3 OH228204 10.808 7.100 2.548 0.0111 -0.0151 0.5651 23877TIP3 H128205 10.855 7.106 2.632 0.5337 1.4973 0.1906 23877TIP3 H228206 10.797 7.191 2.520 0.0046 -0.5019 -1.1026 23878TIP3 OH228207 11.739 8.084 11.218 0.3385 0.5850 0.1048 23878TIP3 H128208 11.644 8.083 11.212 0.2468 -3.5830 -0.9937 23878TIP3 H228209 11.757 8.123 11.304 -2.2922 1.5629 0.3123 23879TIP3 OH228210 0.459 0.324 10.560 -0.7295 0.7355 -0.0883 23879TIP3 H128211 0.397 0.332 10.633 -0.8860 0.1451 -0.1482 23879TIP3 H228212 0.407 0.341 10.482 -0.3793 2.2018 -0.0185 23880TIP3 OH228213 4.149 1.330 4.624 0.1091 0.4924 -0.0086 23880TIP3 H128214 4.212 1.319 4.695 -2.0339 0.8362 2.0719 23880TIP3 H228215 4.192 1.292 4.547 1.8175 -1.6783 1.8792 23881TIP3 OH228216 10.676 10.678 9.896 0.2997 0.3482 0.2837 23881TIP3 H128217 10.648 10.631 9.817 0.1700 -2.0345 1.6507 23881TIP3 H228218 10.751 10.729 9.867 0.2925 -0.4862 -1.3695 23882TIP3 OH228219 8.967 0.024 12.134 -0.0432 -0.5522 0.0337 23882TIP3 H128220 8.950 0.055 12.045 0.7450 0.9093 0.3625 23882TIP3 H228221 9.007 0.098 12.179 -1.0410 -1.0290 1.8368 23883TIP3 OH228222 10.618 8.129 0.918 0.1727 -0.5731 0.0279 23883TIP3 H128223 10.632 8.169 0.832 0.9090 -2.0077 -0.5603 23883TIP3 H228224 10.532 8.087 0.910 1.0700 -2.3759 -0.7405 23884TIP3 OH228225 3.560 1.027 1.360 -0.1825 -0.2395 0.2739 23884TIP3 H128226 3.550 0.933 1.377 1.1152 -0.0318 2.6392 23884TIP3 H228227 3.480 1.066 1.395 -0.5437 -0.4168 -0.3436 23885TIP3 OH228228 2.125 8.705 13.089 -0.0919 0.4690 -0.5072 23885TIP3 H128229 2.212 8.665 13.088 0.1066 0.7917 1.0666 23885TIP3 H228230 2.071 8.643 13.138 -0.0861 1.4539 0.8236 23886TIP3 OH228231 9.387 0.939 9.128 -0.0326 0.1470 -0.5396 23886TIP3 H128232 9.441 0.937 9.050 -0.0513 -1.6490 -0.5372 23886TIP3 H228233 9.326 0.866 9.118 -0.7287 0.5279 0.6640 23887TIP3 OH228234 10.476 6.488 7.894 -0.0807 -0.2902 -0.0470 23887TIP3 H128235 10.524 6.425 7.841 -0.0238 0.0890 -0.4608 23887TIP3 H228236 10.386 6.483 7.862 -0.2691 -0.8176 0.5526 23888TIP3 OH228237 1.341 4.644 10.058 0.5755 -0.2318 0.3270 23888TIP3 H128238 1.385 4.626 9.975 2.3571 1.7411 0.7732 23888TIP3 H228239 1.267 4.699 10.034 1.1980 0.4964 0.0483 23889TIP3 OH228240 5.708 4.350 1.293 0.2914 0.0109 0.4939 23889TIP3 H128241 5.682 4.378 1.380 0.8103 -0.4537 0.8061 23889TIP3 H228242 5.634 4.373 1.237 -0.2653 -0.1651 1.1431 23890TIP3 OH228243 6.410 10.692 10.646 0.1013 0.2603 0.1234 23890TIP3 H128244 6.349 10.753 10.604 0.9613 1.4318 0.5241 23890TIP3 H228245 6.391 10.701 10.740 -0.6304 -1.0540 0.1226 23891TIP3 OH228246 8.275 8.758 9.270 -0.7619 0.0948 0.3707 23891TIP3 H128247 8.184 8.728 9.276 -0.9196 -0.1449 -2.3503 23891TIP3 H228248 8.312 8.736 9.356 -1.8140 -4.8453 -0.1235 23892TIP3 OH228249 10.565 6.095 7.374 0.8060 0.3472 0.0019 23892TIP3 H128250 10.656 6.064 7.372 0.7853 0.3069 -0.7215 23892TIP3 H228251 10.513 6.017 7.356 0.7167 0.6631 -1.1456 23893TIP3 OH228252 11.336 8.728 8.955 -0.0267 -0.0326 0.1208 23893TIP3 H128253 11.426 8.699 8.969 0.3818 1.4873 0.8932 23893TIP3 H228254 11.282 8.655 8.983 0.9567 -0.7600 0.1698 23894TIP3 OH228255 2.259 9.198 3.191 -0.0944 -0.4202 0.2618 23894TIP3 H128256 2.223 9.122 3.237 1.3846 -1.1220 0.3144 23894TIP3 H228257 2.234 9.272 3.246 -0.2703 -1.0192 1.0182 23895TIP3 OH228258 0.270 7.665 8.082 -0.2191 -0.4277 -0.0912 23895TIP3 H128259 0.314 7.700 8.005 -1.2306 -0.5047 -0.7182 23895TIP3 H228260 0.195 7.616 8.048 -1.3522 0.4906 0.9708 23896TIP3 OH228261 9.358 0.787 11.663 -0.4694 -0.3992 0.2564 23896TIP3 H128262 9.309 0.733 11.600 0.9427 -1.6091 0.1504 23896TIP3 H228263 9.449 0.759 11.653 -0.0845 0.0625 2.1853 23897TIP3 OH228264 11.340 1.864 8.691 -0.5476 -0.0791 -0.1185 23897TIP3 H128265 11.390 1.783 8.704 -1.4319 -0.7089 -0.5120 23897TIP3 H228266 11.397 1.933 8.724 1.9833 -0.3534 -3.4842 23898TIP3 OH228267 3.440 0.824 0.530 -0.3190 0.0971 -0.0297 23898TIP3 H128268 3.439 0.769 0.609 -0.2408 2.0790 1.4459 23898TIP3 H228269 3.392 0.903 0.556 -0.2192 0.8430 -1.9683 23899TIP3 OH228270 2.110 8.742 2.720 0.0008 -0.3607 -0.0705 23899TIP3 H128271 2.133 8.654 2.690 0.7553 -1.2714 2.8960 23899TIP3 H228272 2.127 8.798 2.644 4.0332 -2.1206 -0.6992 23900TIP3 OH228273 1.065 1.161 1.359 -0.6494 0.3322 0.4332 23900TIP3 H128274 1.054 1.081 1.309 -0.1093 0.3287 0.3059 23900TIP3 H228275 1.097 1.132 1.444 0.7369 0.4614 -0.0074 23901TIP3 OH228276 6.123 8.557 0.134 -0.2604 0.4744 -0.1441 23901TIP3 H128277 6.141 8.647 0.106 -1.7782 0.6742 -0.5739 23901TIP3 H228278 6.040 8.563 0.180 -1.4743 -1.0069 -1.9991 23902TIP3 OH228279 8.648 1.913 0.892 -0.3196 0.5519 -0.6167 23902TIP3 H128280 8.621 1.823 0.907 -0.5089 0.7194 0.0701 23902TIP3 H228281 8.579 1.966 0.931 -0.7175 1.0137 -1.8816 23903TIP3 OH228282 1.219 5.265 10.985 -0.4600 0.5649 0.0233 23903TIP3 H128283 1.246 5.357 10.990 -1.2942 0.7573 1.5833 23903TIP3 H228284 1.147 5.264 10.923 -1.1267 1.1560 0.7684 23904TIP3 OH228285 10.186 6.450 11.785 0.3951 0.0416 -0.6402 23904TIP3 H128286 10.179 6.376 11.725 2.5192 -0.0890 -0.7866 23904TIP3 H228287 10.271 6.440 11.827 -0.7836 0.4270 2.0499 23905TIP3 OH228288 5.642 1.076 1.416 0.0335 0.1558 -0.4439 23905TIP3 H128289 5.688 1.158 1.401 -1.2181 0.8801 -0.4954 23905TIP3 H228290 5.594 1.061 1.334 -2.6907 1.3702 0.8094 23906TIP3 OH228291 9.516 5.429 2.311 0.1984 -0.4209 -0.0575 23906TIP3 H128292 9.559 5.389 2.387 -1.6626 -1.7577 0.3590 23906TIP3 H228293 9.550 5.380 2.236 0.8371 -0.1713 0.0645 23907TIP3 OH228294 6.200 10.805 1.905 0.5300 -0.4607 -0.3358 23907TIP3 H128295 6.184 10.857 1.827 2.1373 1.0008 0.2381 23907TIP3 H228296 6.251 10.729 1.875 -1.1594 -1.3478 -1.0610 23908TIP3 OH228297 11.728 6.674 3.025 0.0183 -0.5136 0.2623 23908TIP3 H128298 11.657 6.721 2.981 -0.3420 -0.1289 1.2223 23908TIP3 H228299 11.757 6.610 2.961 -2.3461 -1.8680 0.4220 23909TIP3 OH228300 10.993 11.351 11.214 -0.2906 -0.5337 0.1728 23909TIP3 H128301 11.012 11.360 11.121 0.8272 0.0291 0.4345 23909TIP3 H228302 11.024 11.433 11.253 1.8318 -1.8114 1.3994 23910TIP3 OH228303 5.106 3.701 2.005 -0.4546 -0.2613 0.4285 23910TIP3 H128304 5.124 3.608 1.990 1.5419 0.0961 0.2968 23910TIP3 H228305 5.109 3.711 2.100 -0.6986 -0.3288 0.4444 23911TIP3 OH228306 2.214 8.508 2.576 0.1369 0.4990 -0.2255 23911TIP3 H128307 2.170 8.508 2.491 2.3953 -0.2818 -1.4842 23911TIP3 H228308 2.261 8.424 2.580 1.6651 1.3384 0.8950 23912TIP3 OH228309 5.999 5.014 2.166 0.7351 0.5629 0.3393 23912TIP3 H128310 5.930 4.977 2.111 0.4287 0.5182 0.7539 23912TIP3 H228311 5.959 5.024 2.252 1.4085 0.0036 0.7282 23913TIP3 OH228312 11.679 9.142 0.792 1.1057 -0.3550 0.4159 23913TIP3 H128313 11.596 9.125 0.746 0.9204 2.1291 -0.3186 23913TIP3 H228314 11.653 9.153 0.884 0.6692 -0.0166 0.2557 23914TIP3 OH228315 4.767 9.143 9.062 -0.4798 0.4931 -0.1144 23914TIP3 H128316 4.823 9.149 9.139 0.2514 -1.6456 -0.4126 23914TIP3 H228317 4.815 9.192 8.995 1.9602 -2.5131 -0.7845 23915TIP3 OH228318 4.552 8.986 10.032 -0.0474 -0.0475 -0.3514 23915TIP3 H128319 4.568 8.913 9.973 -1.7577 0.4783 -1.5400 23915TIP3 H228320 4.587 9.062 9.986 -0.0570 0.1567 -0.0245 23916TIP3 OH228321 8.958 8.745 2.019 0.5305 -0.3261 -0.1947 23916TIP3 H128322 9.017 8.685 1.973 0.3893 -2.1245 1.7991 23916TIP3 H228323 8.870 8.718 1.990 0.5373 0.3445 -0.8736 23917TIP3 OH228324 2.818 9.792 9.236 -0.3868 0.4036 -0.6142 23917TIP3 H128325 2.846 9.828 9.320 -0.4442 2.0551 -1.2728 23917TIP3 H228326 2.890 9.810 9.176 -1.0771 0.8746 -1.3324 23918TIP3 OH228327 10.950 0.040 0.924 -0.1859 0.6930 0.1653 23918TIP3 H128328 10.867 0.077 0.952 -1.5016 -1.7689 -0.1668 23918TIP3 H228329 11.003 0.036 1.004 -1.6676 -0.7325 1.1495 23919TIP3 OH228330 4.601 10.429 9.391 0.1329 0.0207 -0.1485 23919TIP3 H128331 4.604 10.502 9.328 1.6008 -0.9014 -1.2296 23919TIP3 H228332 4.582 10.352 9.337 2.4610 -0.9588 0.2744 23920TIP3 OH228333 -0.017 0.849 8.886 -0.4393 -0.5135 -0.3082 23920TIP3 H128334 0.026 0.926 8.850 -0.7701 -0.6885 -1.1049 23920TIP3 H228335 0.015 0.776 8.832 1.1608 -1.2091 1.4696 23921TIP3 OH228336 2.959 6.928 4.082 0.6592 0.3534 0.1171 23921TIP3 H128337 2.934 7.020 4.082 1.9774 0.7355 -0.6937 23921TIP3 H228338 2.916 6.892 4.160 -1.3016 1.2191 -0.4927 23922TIP3 OH228339 11.035 9.041 0.875 0.1319 -0.1236 -0.0765 23922TIP3 H128340 11.024 8.987 0.797 -0.1793 0.0202 -0.1307 23922TIP3 H228341 10.949 9.045 0.915 0.7022 -2.0160 1.4890 23923TIP3 OH228342 4.985 8.893 3.138 -0.6586 -0.2786 0.0604 23923TIP3 H128343 5.035 8.811 3.136 -0.6764 -0.3068 0.5663 23923TIP3 H228344 5.033 8.952 3.080 -0.3920 -0.5057 0.0488 23924TIP3 OH228345 2.467 11.249 1.660 0.0006 -0.0056 -0.0122 23924TIP3 H128346 2.499 11.283 1.743 0.6566 3.7867 -1.6456 23924TIP3 H228347 2.546 11.228 1.610 -0.3269 -0.2138 -0.4485 23925TIP3 OH228348 9.019 1.628 11.102 -0.4773 0.2684 -0.3558 23925TIP3 H128349 9.023 1.590 11.014 1.0554 0.5625 -0.4469 23925TIP3 H228350 8.945 1.689 11.099 0.5243 1.4846 -1.9650 23926TIP3 OH228351 11.489 0.312 8.564 -0.0230 -0.2431 -0.2632 23926TIP3 H128352 11.404 0.267 8.569 -0.6449 0.9645 0.3345 23926TIP3 H228353 11.472 0.400 8.597 1.3609 0.1839 -0.6221 23927TIP3 OH228354 7.929 3.860 0.603 0.5129 -0.0257 -0.4824 23927TIP3 H128355 7.916 3.819 0.688 3.7669 -2.1166 -0.7968 23927TIP3 H228356 7.861 3.823 0.547 -0.1069 -0.5677 0.6007 23928TIP3 OH228357 3.132 6.072 12.077 -0.0208 -0.2343 0.4494 23928TIP3 H128358 3.038 6.089 12.072 0.0464 -0.1879 -3.1129 23928TIP3 H228359 3.172 6.159 12.074 0.1172 -0.3241 -1.0210 23929TIP3 OH228360 6.172 10.332 0.144 0.0284 -0.1525 -0.0554 23929TIP3 H128361 6.111 10.367 0.079 2.1502 1.0514 -1.5492 23929TIP3 H228362 6.195 10.245 0.111 0.0273 -0.1220 -0.1366 23930TIP3 OH228363 5.581 9.729 1.024 -0.2078 0.0913 -0.2809 23930TIP3 H128364 5.587 9.642 0.985 0.8031 0.1179 -0.2017 23930TIP3 H228365 5.493 9.732 1.062 -1.6993 0.4060 -3.3673 23931TIP3 OH228366 2.811 4.287 10.428 0.3862 0.7144 -0.2544 23931TIP3 H128367 2.745 4.353 10.406 1.2072 1.2368 -1.2219 23931TIP3 H228368 2.872 4.332 10.487 -0.2069 0.1691 0.8154 23932TIP3 OH228369 11.799 4.078 10.346 -1.2700 0.4855 0.0027 23932TIP3 H128370 11.821 3.998 10.298 1.2846 0.0752 1.6580 23932TIP3 H228371 11.744 4.048 10.419 1.2034 -0.1541 1.7023 23933TIP3 OH228372 8.505 7.355 1.852 -0.5364 -0.5572 -0.4275 23933TIP3 H128373 8.538 7.267 1.833 0.5890 -0.5204 1.1933 23933TIP3 H228374 8.532 7.407 1.776 1.9072 -0.8720 0.1493 23934TIP3 OH228375 5.246 1.579 12.211 -0.3279 0.2002 -0.3301 23934TIP3 H128376 5.166 1.632 12.221 -0.1252 0.7744 -1.6017 23934TIP3 H228377 5.304 1.633 12.158 1.5791 0.4753 1.9062 23935TIP3 OH228378 3.571 4.416 12.266 -0.1766 -0.5338 -0.3149 23935TIP3 H128379 3.617 4.391 12.186 0.5046 -0.8381 0.1695 23935TIP3 H228380 3.601 4.354 12.332 1.7389 1.6307 0.9855 23936TIP3 OH228381 8.589 1.240 9.907 -0.6308 -0.0708 1.1832 23936TIP3 H128382 8.643 1.316 9.926 -0.9944 0.4610 0.1832 23936TIP3 H228383 8.652 1.168 9.900 0.3570 0.9021 -2.2076 23937TIP3 OH228384 8.948 2.487 3.615 0.1210 -0.0008 0.3072 23937TIP3 H128385 9.021 2.505 3.674 -0.3603 -0.9843 1.2336 23937TIP3 H228386 8.987 2.482 3.528 1.1972 -0.8331 0.8283 23938TIP3 OH228387 11.500 4.483 11.323 0.3054 -0.3084 0.6336 23938TIP3 H128388 11.456 4.425 11.386 -1.2456 -0.5680 -0.6479 23938TIP3 H228389 11.576 4.433 11.294 -0.1112 -1.0253 0.7648 23939TIP3 OH228390 1.278 8.246 3.996 0.7102 0.0170 -0.0006 23939TIP3 H128391 1.255 8.267 4.086 0.6268 0.5006 -0.1292 23939TIP3 H228392 1.195 8.252 3.948 0.5529 -1.2968 0.0699 23940TIP3 OH228393 7.676 3.283 11.256 -0.1967 0.4926 -0.0204 23940TIP3 H128394 7.635 3.367 11.278 0.3146 0.7585 -0.0831 23940TIP3 H228395 7.741 3.304 11.189 0.6747 0.2163 0.7185 23941TIP3 OH228396 8.077 0.507 10.628 0.7398 0.3235 -0.0493 23941TIP3 H128397 8.164 0.473 10.650 0.7069 -0.4373 -0.9986 23941TIP3 H228398 8.074 0.502 10.532 -0.5656 -0.2126 0.0090 23942TIP3 OH228399 6.959 1.517 12.987 0.3392 -0.4613 0.4209 23942TIP3 H128400 6.898 1.589 12.969 1.2714 -0.1549 -1.8560 23942TIP3 H228401 6.903 1.439 12.991 -0.3477 -0.0254 -0.3605 23943TIP3 OH228402 8.073 6.181 13.034 0.1579 0.2290 0.8400 23943TIP3 H128403 8.068 6.176 12.939 -0.3345 0.1684 0.8622 23943TIP3 H228404 8.166 6.180 13.055 0.3805 2.5118 0.2222 23944TIP3 OH228405 5.343 9.213 8.917 0.4053 0.3295 0.0302 23944TIP3 H128406 5.288 9.277 8.961 1.0965 -0.4487 2.1231 23944TIP3 H228407 5.285 9.171 8.854 -0.2560 2.4359 -0.8644 23945TIP3 OH228408 11.687 2.080 10.191 0.2839 -0.6544 -0.2343 23945TIP3 H128409 11.624 2.034 10.136 0.2267 1.8383 -2.4485 23945TIP3 H228410 11.770 2.074 10.143 1.0261 -1.1319 1.0505 23946TIP3 OH228411 2.507 0.588 9.366 0.1243 -0.3412 0.1103 23946TIP3 H128412 2.542 0.611 9.280 0.5080 -0.8577 0.1221 23946TIP3 H228413 2.504 0.671 9.414 0.2777 -0.1135 -0.2696 23947TIP3 OH228414 8.959 2.807 11.082 -0.0136 0.2741 -0.0040 23947TIP3 H128415 9.021 2.834 11.150 0.7995 -0.1035 -0.5845 23947TIP3 H228416 8.949 2.713 11.095 -0.5536 0.3406 0.1356 23948TIP3 OH228417 3.070 11.526 10.740 -0.1417 -0.4102 0.1825 23948TIP3 H128418 3.051 11.538 10.833 0.7515 -2.1899 0.6378 23948TIP3 H228419 2.999 11.572 10.695 -0.4944 0.6341 1.7197 23949TIP3 OH228420 4.200 10.165 3.466 -0.0696 0.1108 -0.0853 23949TIP3 H128421 4.133 10.125 3.411 0.3078 -0.0232 -0.4540 23949TIP3 H228422 4.232 10.239 3.413 -0.2931 0.4932 0.3073 23950TIP3 OH228423 4.956 0.100 9.851 -0.0496 0.3123 0.0539 23950TIP3 H128424 4.880 0.132 9.802 0.6038 0.5882 -0.8191 23950TIP3 H228425 4.969 0.165 9.920 -0.9179 -0.0249 0.5627 23951TIP3 OH228426 8.694 11.044 3.703 0.4866 -0.3308 -0.6030 23951TIP3 H128427 8.697 11.107 3.631 1.3454 1.1810 0.6755 23951TIP3 H228428 8.633 11.083 3.766 1.8749 -0.1694 0.7004 23952TIP3 OH228429 6.028 0.746 12.496 -0.5036 0.1602 0.1162 23952TIP3 H128430 6.080 0.666 12.499 -0.5120 0.1775 0.9466 23952TIP3 H228431 6.086 0.812 12.458 -0.6707 -0.3594 -1.0678 23953TIP3 OH228432 5.592 11.597 11.550 -0.0435 0.0010 0.0279 23953TIP3 H128433 5.590 11.688 11.521 0.8566 -0.1320 -0.4787 23953TIP3 H228434 5.525 11.554 11.496 -0.3561 0.3274 0.1540 23954TIP3 OH228435 1.830 7.182 11.488 0.4106 0.1028 0.0752 23954TIP3 H128436 1.762 7.244 11.513 0.9989 0.7628 0.0592 23954TIP3 H228437 1.796 7.096 11.514 -0.1993 0.4842 0.5380 23955TIP3 OH228438 3.539 1.876 4.978 0.7141 -0.0286 0.4812 23955TIP3 H128439 3.609 1.931 5.014 2.0575 -2.0476 1.1619 23955TIP3 H228440 3.575 1.843 4.896 -0.3721 0.6471 -0.2948 23956TIP3 OH228441 2.556 3.559 1.680 -0.0408 0.0693 0.6478 23956TIP3 H128442 2.499 3.486 1.704 0.5606 -0.5023 0.3611 23956TIP3 H228443 2.496 3.626 1.646 -0.6668 0.0009 1.5991 23957TIP3 OH228444 2.673 9.735 10.641 -0.3435 -0.3652 -0.3742 23957TIP3 H128445 2.579 9.744 10.655 -0.2648 -0.3736 0.1831 23957TIP3 H228446 2.711 9.738 10.729 0.2700 0.6706 -0.6569 23958TIP3 OH228447 4.483 0.105 12.814 0.2129 -0.1851 0.4606 23958TIP3 H128448 4.531 0.175 12.770 1.1989 -1.3075 -0.3189 23958TIP3 H228449 4.550 0.060 12.866 -0.1590 -1.2051 0.0816 23959TIP3 OH228450 9.733 11.274 2.398 0.2451 0.8185 0.3646 23959TIP3 H128451 9.740 11.365 2.427 1.3323 0.0448 2.7432 23959TIP3 H228452 9.670 11.234 2.459 1.2750 -0.4762 0.6204 23960TIP3 OH228453 1.610 0.016 3.099 -0.0272 -0.3086 -0.0149 23960TIP3 H128454 1.552 -0.044 3.145 -0.5318 0.5217 0.4619 23960TIP3 H228455 1.612 0.094 3.154 -1.2353 1.0126 -1.7236 23961TIP3 OH228456 7.005 7.270 9.359 -0.3265 -0.1854 -0.1245 23961TIP3 H128457 7.001 7.174 9.365 0.0752 -0.1164 1.9045 23961TIP3 H228458 7.086 7.294 9.404 0.0822 1.0721 -1.4632 23962TIP3 OH228459 0.765 4.304 3.725 -0.0245 0.5303 -0.3634 23962TIP3 H128460 0.722 4.253 3.656 -0.0424 -0.5360 0.4076 23962TIP3 H228461 0.764 4.246 3.801 -0.6425 1.9456 0.7494 23963TIP3 OH228462 5.695 6.484 4.003 0.2882 -0.5779 -0.7356 23963TIP3 H128463 5.640 6.482 4.081 0.9696 -1.1775 -0.2583 23963TIP3 H228464 5.675 6.568 3.962 0.4293 0.0500 0.4477 23964TIP3 OH228465 5.580 7.589 4.113 0.1269 -0.0440 0.1215 23964TIP3 H128466 5.532 7.574 4.032 -1.4802 3.2056 0.2862 23964TIP3 H228467 5.518 7.565 4.182 0.4150 -0.0997 0.3599 23965TIP3 OH228468 3.133 11.651 3.865 -0.2053 0.2045 -0.2402 23965TIP3 H128469 3.064 11.678 3.925 1.8281 2.7255 1.1447 23965TIP3 H228470 3.097 11.669 3.778 -1.6732 0.3874 0.3731 23966TIP3 OH228471 9.776 7.551 8.240 0.3251 0.1557 0.5702 23966TIP3 H128472 9.705 7.613 8.225 -1.7079 -2.5481 -2.2383 23966TIP3 H228473 9.834 7.561 8.165 0.4896 -0.6993 0.5711 23967TIP3 OH228474 5.774 4.197 2.729 0.0715 0.1064 -0.2345 23967TIP3 H128475 5.869 4.184 2.726 -0.0108 -0.3071 -1.1186 23967TIP3 H228476 5.739 4.135 2.666 -1.0299 -1.7159 2.0140 23968TIP3 OH228477 9.081 11.515 13.224 0.1874 0.1279 0.0872 23968TIP3 H128478 9.031 11.486 13.148 0.2397 0.3842 -0.0468 23968TIP3 H228479 9.160 11.555 13.187 -0.3812 1.4186 0.2142 23969TIP3 OH228480 7.971 1.362 4.995 0.4842 -0.3399 0.4566 23969TIP3 H128481 7.939 1.288 4.944 0.0888 0.7298 -0.8909 23969TIP3 H228482 8.055 1.332 5.031 0.5486 -1.2685 -0.4383 23970TIP3 OH228483 6.840 3.623 10.844 0.0694 -0.0337 0.5209 23970TIP3 H128484 6.855 3.543 10.895 -2.1133 -1.4048 -0.8425 23970TIP3 H228485 6.760 3.606 10.795 -0.3972 2.9583 0.0294 23971TIP3 OH228486 2.352 0.360 9.115 0.0897 0.8492 -0.0614 23971TIP3 H128487 2.382 0.332 9.029 -0.7080 0.0503 -0.1034 23971TIP3 H228488 2.311 0.445 9.100 0.6418 1.0709 -0.3273 23972TIP3 OH228489 8.064 7.940 1.759 0.4017 0.4529 -0.3224 23972TIP3 H128490 8.032 7.966 1.672 0.6066 0.5335 -0.3742 23972TIP3 H228491 8.012 7.863 1.782 -1.7520 2.0961 0.7518 23973TIP3 OH228492 2.015 0.113 9.638 0.2320 0.0215 -0.1101 23973TIP3 H128493 1.936 0.166 9.651 0.3495 0.3463 -0.6766 23973TIP3 H228494 2.058 0.153 9.563 0.7579 -0.3716 -0.0217 23974TIP3 OH228495 0.266 0.325 12.128 0.3636 0.0512 -0.4639 23974TIP3 H128496 0.286 0.315 12.035 -1.3618 -0.7416 -0.7843 23974TIP3 H228497 0.219 0.245 12.151 1.7513 -0.2808 1.3912 23975TIP3 OH228498 5.532 11.679 4.379 0.5009 -0.2657 -0.2906 23975TIP3 H128499 5.531 11.690 4.474 -0.1021 0.2786 -0.3537 23975TIP3 H228500 5.624 11.686 4.355 0.4013 5.3054 -0.3576 23976TIP3 OH228501 10.924 4.075 12.714 0.3885 0.2687 -0.1725 23976TIP3 H128502 10.962 4.136 12.778 -1.7628 0.1418 1.3389 23976TIP3 H228503 10.897 4.000 12.766 -3.6965 1.1760 -0.6828 23977TIP3 OH228504 5.692 3.931 10.196 0.1335 0.4832 0.0376 23977TIP3 H128505 5.683 4.025 10.211 -0.2163 0.2667 1.2565 23977TIP3 H228506 5.630 3.912 10.125 0.7453 1.2816 -0.7352 23978TIP3 OH228507 8.605 2.113 3.036 -0.5027 0.2835 0.0298 23978TIP3 H128508 8.531 2.079 2.986 0.3241 1.7189 -2.3284 23978TIP3 H228509 8.653 2.036 3.065 -0.4553 -0.6603 -2.3629 23979TIP3 OH228510 4.173 10.085 12.551 -0.3071 -0.1128 -0.1210 23979TIP3 H128511 4.180 10.160 12.492 0.2342 -0.7278 -0.8504 23979TIP3 H228512 4.177 10.009 12.494 -2.1819 -0.7025 0.4773 23980TIP3 OH228513 2.845 11.728 9.326 0.4747 -0.1350 -0.3756 23980TIP3 H128514 2.792 11.670 9.379 1.0724 -0.5166 -0.1847 23980TIP3 H228515 2.824 11.705 9.235 -1.1827 1.0944 -0.3398 23981TIP3 OH228516 1.088 11.718 1.357 0.3210 0.3218 -0.0550 23981TIP3 H128517 1.147 11.759 1.420 1.5159 -0.2331 -0.7860 23981TIP3 H228518 1.092 11.625 1.377 2.1685 -0.1075 -2.0582 23982TIP3 OH228519 5.432 9.523 10.158 0.1514 0.1377 -0.4254 23982TIP3 H128520 5.483 9.600 10.182 0.9695 -0.8600 1.1619 23982TIP3 H228521 5.382 9.551 10.081 -0.8685 2.7925 1.0610 23983TIP3 OH228522 7.699 10.735 13.074 0.4915 -0.2380 0.1227 23983TIP3 H128523 7.755 10.660 13.052 0.4683 -0.2328 0.0463 23983TIP3 H228524 7.733 10.807 13.020 0.5651 -0.1718 0.2565 23984TIP3 OH228525 1.262 3.304 0.531 0.2635 -0.0930 0.5592 23984TIP3 H128526 1.254 3.221 0.483 1.1269 -0.6530 1.3585 23984TIP3 H228527 1.245 3.371 0.465 -0.5752 -0.9011 -0.0763 23985TIP3 OH228528 8.475 6.750 4.376 0.6244 -0.3294 -0.1934 23985TIP3 H128529 8.535 6.681 4.346 2.1471 1.3892 -1.3164 23985TIP3 H228530 8.477 6.815 4.305 -1.0528 0.6927 0.6589 23986TIP3 OH228531 7.244 7.448 9.062 0.2064 -0.0100 -0.4701 23986TIP3 H128532 7.333 7.417 9.080 0.5610 0.3032 -1.6319 23986TIP3 H228533 7.237 7.530 9.110 0.8986 0.4686 -1.1676 23987TIP3 OH228534 3.070 3.704 4.458 0.0000 -0.0768 0.1762 23987TIP3 H128535 3.101 3.694 4.548 -1.0812 0.0038 0.5666 23987TIP3 H228536 2.975 3.703 4.465 -0.0965 0.0995 -0.9533 23988TIP3 OH228537 10.154 5.651 7.742 0.0547 0.6108 -0.0902 23988TIP3 H128538 10.197 5.570 7.771 -1.2121 0.0044 0.1668 23988TIP3 H228539 10.133 5.635 7.650 0.5328 0.9774 -0.2658 23989TIP3 OH228540 3.415 6.503 12.361 0.6165 0.2737 -0.0956 23989TIP3 H128541 3.343 6.566 12.366 -1.1280 -1.2153 -3.2266 23989TIP3 H228542 3.475 6.540 12.296 0.0909 -0.7010 -1.1876 23990TIP3 OH228543 11.698 7.985 7.798 -0.0371 0.5262 0.1977 23990TIP3 H128544 11.697 7.895 7.764 1.9625 0.6144 -0.2643 23990TIP3 H228545 11.775 8.024 7.757 0.4231 1.7557 2.1247 23991TIP3 OH228546 2.242 3.044 12.612 0.1736 0.6751 -0.1959 23991TIP3 H128547 2.200 3.110 12.556 -0.7821 -0.0651 -0.3799 23991TIP3 H228548 2.292 2.990 12.551 -0.7812 -0.0653 -0.3594 23992TIP3 OH228549 0.532 11.637 4.677 0.3805 0.1519 0.2504 23992TIP3 H128550 0.456 11.594 4.638 0.4021 1.2576 -1.1185 23992TIP3 H228551 0.539 11.720 4.629 -0.2364 2.1721 3.3733 23993TIP3 OH228552 1.415 8.824 3.958 -0.5363 -0.1163 0.0288 23993TIP3 H128553 1.400 8.733 3.983 -2.9323 0.3114 0.3102 23993TIP3 H228554 1.340 8.847 3.904 -1.3656 2.4431 2.1046 23994TIP3 OH228555 8.466 5.797 1.581 0.1782 -0.8369 0.5763 23994TIP3 H128556 8.464 5.890 1.602 -0.2551 -0.1345 -2.1946 23994TIP3 H228557 8.387 5.762 1.622 -0.1266 0.1899 0.9046 23995TIP3 OH228558 9.682 9.270 0.639 -0.1616 0.3938 -0.2490 23995TIP3 H128559 9.641 9.194 0.598 -0.2832 -0.7225 1.8511 23995TIP3 H228560 9.614 9.337 0.639 -0.0589 0.5618 -2.0981 23996TIP3 OH228561 4.880 4.458 13.086 0.1643 0.2326 -0.8763 23996TIP3 H128562 4.942 4.437 13.157 -0.3487 0.7673 -0.2524 23996TIP3 H228563 4.896 4.391 13.019 0.6664 -0.2840 -0.2559 23997TIP3 OH228564 9.618 3.066 2.311 0.0848 -0.5642 -1.4511 23997TIP3 H128565 9.579 2.985 2.344 -0.0672 -0.3592 -1.1203 23997TIP3 H228566 9.691 3.084 2.370 -1.9363 1.3803 0.6671 23998TIP3 OH228567 0.711 10.510 3.292 -0.4261 0.1102 -0.1972 23998TIP3 H128568 0.655 10.568 3.241 -1.5226 1.7955 2.6758 23998TIP3 H228569 0.655 10.481 3.365 0.8382 -2.7051 -0.2058 23999TIP3 OH228570 7.208 5.967 3.768 -0.0844 0.0359 0.5410 23999TIP3 H128571 7.278 5.940 3.828 0.8860 -1.1186 -1.0329 23999TIP3 H228572 7.193 5.890 3.712 -1.5168 0.7953 -0.1737 24000TIP3 OH228573 7.471 7.408 10.176 -0.4184 0.6121 0.5358 24000TIP3 H128574 7.448 7.451 10.259 0.5910 0.9287 0.6588 24000TIP3 H228575 7.496 7.480 10.118 1.0903 0.2264 0.6788 24001TIP3 OH228576 11.134 10.329 4.057 0.2988 -0.4317 0.8995 24001TIP3 H128577 11.184 10.393 4.007 -0.6886 -0.8373 -0.6975 24001TIP3 H228578 11.114 10.373 4.140 2.0775 0.2244 1.0392 24002TIP3 OH228579 7.210 4.985 10.437 -0.5786 -0.0479 0.3989 24002TIP3 H128580 7.219 4.891 10.450 -0.8845 -0.4763 -1.9899 24002TIP3 H228581 7.186 4.994 10.345 2.4531 2.5449 -0.2839 24003TIP3 OH228582 9.980 1.403 11.319 -0.1057 0.1119 -0.3597 24003TIP3 H128583 10.020 1.399 11.406 1.0399 -0.0359 -0.8812 24003TIP3 H228584 9.906 1.342 11.325 -1.5961 1.9639 1.2529 24004TIP3 OH228585 6.854 11.450 11.405 0.1312 -0.3335 -0.1014 24004TIP3 H128586 6.830 11.358 11.413 0.8266 -0.5492 -0.4219 24004TIP3 H228587 6.946 11.453 11.430 0.2002 0.2210 -0.4097 24005TIP3 OH228588 2.502 6.874 0.233 -0.7862 -0.4520 0.5342 24005TIP3 H128589 2.413 6.876 0.198 -0.5565 -1.8356 -0.1995 24005TIP3 H228590 2.558 6.894 0.158 -0.4378 -0.0201 0.8960 24006TIP3 OH228591 0.809 7.452 8.571 0.2756 0.6948 -0.7496 24006TIP3 H128592 0.744 7.494 8.628 1.4929 2.2759 -0.4174 24006TIP3 H228593 0.865 7.525 8.543 2.7228 -0.7291 0.1266 24007TIP3 OH228594 7.925 1.291 9.672 -0.8844 0.4518 0.4575 24007TIP3 H128595 7.853 1.336 9.627 -1.1325 -0.6452 -0.2836 24007TIP3 H228596 7.892 1.277 9.761 -1.4159 0.3475 0.2481 24008TIP3 OH228597 2.004 2.272 8.984 0.1075 0.0473 -0.0829 24008TIP3 H128598 1.997 2.186 9.023 -0.4799 1.0669 2.2300 24008TIP3 H228599 1.934 2.275 8.918 -0.1148 -1.0709 0.0892 24009TIP3 OH228600 4.711 0.741 1.667 -0.3162 -0.3373 0.0398 24009TIP3 H128601 4.705 0.667 1.728 -4.5108 -0.1876 0.0586 24009TIP3 H228602 4.705 0.700 1.580 -0.9222 -0.1638 -0.0051 24010TIP3 OH228603 8.519 1.735 3.372 -0.2501 0.0240 -0.1090 24010TIP3 H128604 8.447 1.760 3.430 -1.2680 -2.8872 0.0519 24010TIP3 H228605 8.487 1.756 3.284 -0.6903 0.0975 0.0661 24011TIP3 OH228606 10.936 4.973 2.143 0.5575 -0.1062 0.2971 24011TIP3 H128607 10.871 4.914 2.181 0.3746 0.3904 0.7668 24011TIP3 H228608 10.893 5.009 2.065 0.2109 0.3229 0.6799 24012TIP3 OH228609 6.069 8.333 10.286 0.2673 0.3123 -0.8115 24012TIP3 H128610 6.012 8.283 10.344 0.4044 0.2315 -0.7476 24012TIP3 H228611 6.157 8.320 10.321 0.1717 1.7131 0.0330 24013TIP3 OH228612 0.755 3.979 0.087 -0.0214 0.0535 -0.2795 24013TIP3 H128613 0.794 4.053 0.134 1.0982 -0.0731 -0.9779 24013TIP3 H228614 0.757 4.004 -0.005 -1.9819 0.1929 -0.3238 24014TIP3 OH228615 5.512 0.419 3.417 0.0104 0.1143 -0.0717 24014TIP3 H128616 5.580 0.413 3.484 -0.6007 0.2152 0.5715 24014TIP3 H228617 5.445 0.357 3.444 0.0577 -0.3495 -0.9673 24015TIP3 OH228618 9.558 6.503 8.558 0.3114 0.2995 -0.2078 24015TIP3 H128619 9.623 6.458 8.505 0.9131 0.8773 0.0218 24015TIP3 H228620 9.555 6.592 8.522 0.7774 0.7179 0.7530 24016TIP3 OH228621 0.114 8.508 1.682 1.0829 -0.1030 -0.5367 24016TIP3 H128622 0.187 8.561 1.649 -0.0991 2.8477 1.2029 24016TIP3 H228623 0.127 8.506 1.777 0.2937 -1.8111 -0.4266 24017TIP3 OH228624 8.934 0.862 2.689 0.0303 0.5106 0.4099 24017TIP3 H128625 9.005 0.912 2.729 -0.2991 1.7495 -0.5058 24017TIP3 H228626 8.924 0.899 2.601 -2.2421 0.8777 0.7706 24018TIP3 OH228627 9.632 3.937 11.376 0.0685 0.4567 0.3779 24018TIP3 H128628 9.542 3.905 11.377 0.3943 -1.0967 -3.3162 24018TIP3 H228629 9.629 4.018 11.325 0.7878 0.0854 -0.2821 24019TIP3 OH228630 5.263 3.746 4.354 -0.1749 -0.1040 0.3521 24019TIP3 H128631 5.195 3.761 4.288 -0.1030 0.6986 0.4444 24019TIP3 H228632 5.316 3.675 4.319 -0.5709 -0.1744 -0.1152 24020TIP3 OH228633 6.832 6.897 10.948 -0.5602 0.5292 0.3444 24020TIP3 H128634 6.781 6.824 10.916 1.1553 -0.4470 -0.2617 24020TIP3 H228635 6.914 6.858 10.980 0.8355 2.2446 -0.9401 24021TIP3 OH228636 3.858 5.076 1.698 -0.8709 -0.7406 -0.3372 24021TIP3 H128637 3.871 5.142 1.630 1.5442 1.5961 2.1292 24021TIP3 H228638 3.937 5.021 1.693 -0.7195 -0.6084 0.4636 24022TIP3 OH228639 6.594 8.457 1.985 0.5972 -0.0774 -0.1499 24022TIP3 H128640 6.526 8.423 2.043 -0.5121 -0.7974 -1.7927 24022TIP3 H228641 6.560 8.442 1.897 3.3511 -1.4844 -1.1064 24023TIP3 OH228642 8.113 6.969 10.690 0.3026 0.4979 -0.3261 24023TIP3 H128643 8.030 7.005 10.658 0.4822 1.6478 0.4444 24023TIP3 H228644 8.146 7.035 10.750 0.2517 -1.3074 1.8096 24024TIP3 OH228645 1.058 10.110 3.688 -0.1052 -0.1942 -0.4510 24024TIP3 H128646 1.047 10.069 3.774 0.5800 0.9735 0.2165 24024TIP3 H228647 1.152 10.128 3.682 -0.1283 -0.4059 -1.5161 24025TIP3 OH228648 7.110 2.740 0.547 -0.6747 0.1589 -0.2389 24025TIP3 H128649 7.205 2.738 0.553 -0.4779 2.1801 -1.5081 24025TIP3 H228650 7.085 2.822 0.590 -1.7617 0.0668 -0.6661 24026TIP3 OH228651 4.782 8.628 3.638 -0.0782 0.2598 0.4583 24026TIP3 H128652 4.803 8.566 3.708 0.2877 0.1563 0.2606 24026TIP3 H228653 4.696 8.662 3.660 0.2665 0.6330 1.2473 24027TIP3 OH228654 -0.004 10.369 9.196 0.0668 0.0687 0.2669 24027TIP3 H128655 0.072 10.324 9.160 0.7417 -0.0432 1.7900 24027TIP3 H228656 0.028 10.414 9.273 -1.1844 0.9601 0.3071 24028TIP3 OH228657 10.920 4.325 10.611 0.1944 -1.0525 -0.2140 24028TIP3 H128658 10.995 4.266 10.606 0.1052 -1.1399 -0.4974 24028TIP3 H228659 10.863 4.285 10.677 0.9337 -0.3734 0.8931 24029TIP3 OH228660 9.134 0.146 3.833 0.6471 -0.0998 0.1180 24029TIP3 H128661 9.067 0.080 3.812 -0.8125 1.5612 -0.6923 24029TIP3 H228662 9.201 0.133 3.766 1.1118 -1.6889 0.8444 24030TIP3 OH228663 7.500 4.184 12.697 -0.4401 -0.2195 -0.0355 24030TIP3 H128664 7.476 4.206 12.787 -1.4432 -0.1326 -0.3143 24030TIP3 H228665 7.430 4.221 12.644 -0.2335 -0.8962 -0.7970 24031TIP3 OH228666 4.727 8.587 11.200 0.5047 0.8430 -0.2884 24031TIP3 H128667 4.634 8.602 11.216 0.5605 0.2823 0.5973 24031TIP3 H228668 4.735 8.585 11.104 -0.4406 0.5908 -0.3644 24032TIP3 OH228669 9.550 3.670 9.644 0.2933 -0.1247 0.2614 24032TIP3 H128670 9.614 3.650 9.712 2.0239 3.4030 -0.0975 24032TIP3 H228671 9.579 3.618 9.568 1.6997 0.0507 0.6438 24033TIP3 OH228672 10.171 7.408 7.902 0.5860 -0.1166 0.4214 24033TIP3 H128673 10.128 7.493 7.906 0.0102 -0.3088 -1.2291 24033TIP3 H228674 10.150 7.374 7.816 -0.2134 -2.4686 1.4542 24034TIP3 OH228675 2.294 6.321 4.189 0.3199 0.2795 -0.4443 24034TIP3 H128676 2.320 6.355 4.275 0.1714 -0.2163 -0.2024 24034TIP3 H228677 2.374 6.284 4.154 -0.1580 -1.8725 0.5942 24035TIP3 OH228678 7.891 10.628 4.004 0.2483 0.3097 0.5033 24035TIP3 H128679 7.903 10.536 3.979 0.1976 -0.1403 2.0491 24035TIP3 H228680 7.972 10.651 4.049 -0.2414 0.6249 1.2390 24036TIP3 OH228681 8.185 10.706 8.953 0.0560 0.2344 -0.3397 24036TIP3 H128682 8.238 10.627 8.963 -0.4706 -0.2803 -1.3872 24036TIP3 H228683 8.193 10.729 8.861 -3.4998 -1.3667 -1.2278 24037TIP3 OH228684 5.510 4.450 0.113 -0.2609 0.1477 -0.0412 24037TIP3 H128685 5.547 4.372 0.072 0.4267 0.2668 0.3425 24037TIP3 H228686 5.565 4.522 0.082 -0.6779 0.4341 -0.1166 24038TIP3 OH228687 5.023 5.385 9.976 0.8320 -0.0656 -0.1085 24038TIP3 H128688 5.078 5.402 10.052 -0.5058 -1.6556 1.2802 24038TIP3 H228689 4.935 5.409 10.004 0.6420 1.9816 -2.1345 24039TIP3 OH228690 6.699 5.166 12.482 0.4744 -0.0021 0.1369 24039TIP3 H128691 6.696 5.224 12.406 2.6938 -0.4856 -0.3997 24039TIP3 H228692 6.702 5.078 12.445 -1.5447 -0.4661 0.9185 24040TIP3 OH228693 6.838 0.718 13.054 0.1212 -0.4475 0.1536 24040TIP3 H128694 6.774 0.742 12.987 -0.5542 0.3231 1.0540 24040TIP3 H228695 6.811 0.766 13.133 0.1419 -2.3061 1.3557 24041TIP3 OH228696 5.864 1.064 8.574 -0.0533 0.1962 0.1661 24041TIP3 H128697 5.832 1.043 8.486 0.9154 0.5682 -0.2902 24041TIP3 H228698 5.959 1.058 8.567 -0.0132 -1.9767 1.7672 24042TIP3 OH228699 6.566 8.075 4.085 -0.2767 -0.7694 0.1703 24042TIP3 H128700 6.609 8.039 4.162 -3.0778 -1.0099 1.7199 24042TIP3 H228701 6.552 8.167 4.107 1.1944 -0.1798 -1.1768 24043TIP3 OH228702 0.355 2.075 3.292 -0.2744 0.0456 0.0028 24043TIP3 H128703 0.390 2.127 3.364 -0.8953 -0.7547 0.9090 24043TIP3 H228704 0.310 2.002 3.335 -3.6033 1.3124 -0.9926 24044TIP3 OH228705 2.502 11.236 9.337 -0.0647 0.9249 -0.5080 24044TIP3 H128706 2.499 11.316 9.285 -2.2103 0.7116 -0.7818 24044TIP3 H228707 2.425 11.240 9.393 -0.2024 -0.9111 -0.4873 24045TIP3 OH228708 2.080 6.274 12.852 -0.3435 -0.3352 0.5991 24045TIP3 H128709 2.103 6.218 12.777 -3.9630 -1.2000 -0.0582 24045TIP3 H228710 2.007 6.327 12.821 -1.9031 -0.6384 3.4231 24046TIP3 OH228711 7.946 4.899 0.171 -0.8891 0.2494 -0.3190 24046TIP3 H128712 7.959 4.842 0.247 -0.0994 -0.7174 -1.1403 24046TIP3 H228713 7.851 4.910 0.165 -0.9991 -0.2449 0.3935 24047TIP3 OH228714 8.261 11.357 3.002 -0.4779 0.2449 -0.4486 24047TIP3 H128715 8.191 11.318 3.054 -0.4776 0.2232 -0.4641 24047TIP3 H228716 8.224 11.441 2.973 -0.5717 0.1459 -0.6200 24048TIP3 OH228717 8.753 9.889 2.335 0.2514 0.7574 0.1960 24048TIP3 H128718 8.787 9.938 2.260 -0.9224 0.9219 -0.2434 24048TIP3 H228719 8.660 9.912 2.339 -0.4128 -1.5700 -0.1627 24049TIP3 OH228720 11.618 7.430 11.519 0.1687 0.0167 -0.2404 24049TIP3 H128721 11.656 7.466 11.600 -2.3548 -0.6741 1.3795 24049TIP3 H228722 11.628 7.500 11.455 -0.4253 1.8164 1.5250 24050TIP3 OH228723 10.431 2.428 1.834 -0.1217 0.2625 -0.3651 24050TIP3 H128724 10.344 2.460 1.858 -1.6470 -3.1836 -0.6881 24050TIP3 H228725 10.416 2.372 1.758 2.5285 0.2023 -0.9373 24051TIP3 OH228726 2.880 7.483 10.954 1.0829 0.6941 0.1737 24051TIP3 H128727 2.852 7.574 10.948 -0.7952 0.3776 2.5069 24051TIP3 H228728 2.914 7.474 11.043 -0.5050 -1.2534 0.6674 24052TIP3 OH228729 9.063 11.699 10.748 0.1233 -0.0014 -0.5577 24052TIP3 H128730 9.043 11.614 10.789 -3.2147 0.8137 -0.1767 24052TIP3 H228731 9.075 11.679 10.655 -0.5085 -0.9141 -0.4531 24053TIP3 OH228732 9.344 6.211 9.379 -0.2180 -0.3802 0.2890 24053TIP3 H128733 9.269 6.196 9.436 -0.2254 -0.0345 0.3709 24053TIP3 H228734 9.379 6.123 9.363 -1.2442 -0.6473 -0.5809 24054TIP3 OH228735 11.725 4.322 11.039 0.2226 -0.2701 0.1819 24054TIP3 H128736 11.673 4.245 11.020 -0.6040 0.2673 0.2232 24054TIP3 H228737 11.736 4.365 10.954 0.7649 -0.4782 0.1426 24055TIP3 OH228738 1.381 10.696 9.536 -0.4211 1.3119 0.1712 24055TIP3 H128739 1.321 10.647 9.591 0.7209 -0.8175 -0.3449 24055TIP3 H228740 1.418 10.763 9.594 -1.6217 1.2268 1.0700 24056TIP3 OH228741 7.276 11.377 5.267 0.4243 -0.3509 0.1353 24056TIP3 H128742 7.296 11.335 5.183 0.7670 -0.3061 0.1913 24056TIP3 H228743 7.185 11.405 5.259 0.2117 -1.0319 0.0637 24057TIP3 OH228744 4.093 6.157 3.148 0.0923 -0.3127 -0.3927 24057TIP3 H128745 4.117 6.145 3.057 -0.0728 1.1941 -0.6698 24057TIP3 H228746 4.012 6.209 3.144 0.4924 0.4120 0.6133 24058TIP3 OH228747 5.558 3.221 3.220 0.1992 0.1015 0.3654 24058TIP3 H128748 5.466 3.244 3.221 0.4609 1.2078 0.8578 24058TIP3 H228749 5.565 3.151 3.155 -1.1648 -0.8403 1.1853 24059TIP3 OH228750 0.816 3.266 12.437 0.3986 -0.2586 0.0553 24059TIP3 H128751 0.756 3.260 12.511 0.4032 1.4716 0.2389 24059TIP3 H228752 0.903 3.274 12.478 0.3482 1.2517 -0.1019 24060TIP3 OH228753 10.440 4.662 8.212 -0.2694 -0.0788 -0.3074 24060TIP3 H128754 10.414 4.575 8.240 1.7439 -1.0477 -1.1886 24060TIP3 H228755 10.528 4.650 8.175 1.1224 2.7026 1.7032 24061TIP3 OH228756 6.121 3.564 10.614 -0.1625 -0.0783 -0.7427 24061TIP3 H128757 6.085 3.508 10.684 0.6536 0.0050 -0.2430 24061TIP3 H228758 6.047 3.580 10.556 -0.9575 0.1711 0.3111 24062TIP3 OH228759 6.532 7.618 11.332 0.1749 -0.9541 0.1484 24062TIP3 H128760 6.443 7.603 11.365 -0.0351 -0.5543 -0.2302 24062TIP3 H228761 6.565 7.691 11.386 0.7543 -1.9458 1.1693 24063TIP3 OH228762 0.235 1.857 12.484 -0.1788 -0.2365 -0.2019 24063TIP3 H128763 0.159 1.816 12.442 -1.4406 1.9835 -0.2410 24063TIP3 H228764 0.298 1.869 12.413 -1.9388 2.6691 -1.4425 24064TIP3 OH228765 5.687 0.084 2.710 0.2510 0.1715 -0.0559 24064TIP3 H128766 5.733 0.164 2.736 1.9780 -1.2069 1.3743 24064TIP3 H228767 5.665 0.098 2.618 1.8681 1.6802 -0.2669 24065TIP3 OH228768 4.238 2.877 9.479 0.2929 0.1602 -0.0322 24065TIP3 H128769 4.284 2.940 9.425 -1.0235 1.3526 0.1780 24065TIP3 H228770 4.263 2.899 9.569 -0.0858 0.3110 0.0365 24066TIP3 OH228771 11.618 10.392 9.742 0.3687 0.5446 0.0386 24066TIP3 H128772 11.522 10.393 9.735 0.2839 -0.2774 0.8436 24066TIP3 H228773 11.639 10.300 9.761 1.3067 0.7408 -0.0530 24067TIP3 OH228774 10.096 9.952 9.741 0.2603 -0.5815 -0.3737 24067TIP3 H128775 10.188 9.964 9.767 0.3433 1.5675 -1.3936 24067TIP3 H228776 10.094 9.866 9.700 1.3053 -1.6362 1.6379 24068TIP3 OH228777 11.239 9.696 10.340 0.0038 0.0189 0.2804 24068TIP3 H128778 11.179 9.732 10.405 -0.8181 -0.0945 -0.4076 24068TIP3 H228779 11.323 9.738 10.360 -0.7254 1.6390 0.0771 24069TIP3 OH228780 5.693 10.159 12.457 -0.1637 -0.4698 0.2462 24069TIP3 H128781 5.608 10.114 12.460 0.8840 -2.6625 -0.9889 24069TIP3 H228782 5.702 10.188 12.366 -0.2447 1.2046 0.7342 24070TIP3 OH228783 5.896 8.311 0.988 0.6264 -0.1986 -0.2193 24070TIP3 H128784 5.808 8.282 0.965 0.5023 -0.1967 0.2518 24070TIP3 H228785 5.941 8.232 1.018 1.1738 -0.4472 -1.5921 24071TIP3 OH228786 5.961 1.869 8.581 -0.5636 -0.6651 -0.3305 24071TIP3 H128787 6.022 1.942 8.569 1.2042 -1.6501 1.9128 24071TIP3 H228788 5.909 1.868 8.500 0.5410 1.9233 -1.1919 24072TIP3 OH228789 1.907 9.460 0.582 -0.0005 -0.2912 -0.3856 24072TIP3 H128790 1.944 9.532 0.532 1.5132 0.4616 1.6720 24072TIP3 H228791 1.982 9.404 0.602 -1.0000 -1.9672 -1.1357 24073TIP3 OH228792 9.574 8.661 11.402 -0.2265 0.0128 0.2224 24073TIP3 H128793 9.560 8.620 11.487 -1.0518 1.8642 1.0192 24073TIP3 H228794 9.487 8.689 11.373 0.1202 -0.0859 -0.9686 24074TIP3 OH228795 5.197 6.246 10.099 0.0031 0.0294 0.0351 24074TIP3 H128796 5.129 6.304 10.132 -0.6380 0.3188 -1.6815 24074TIP3 H228797 5.184 6.246 10.004 3.1025 0.9968 -0.4974 24075TIP3 OH228798 0.133 2.889 3.211 0.1114 -0.2648 1.2288 24075TIP3 H128799 0.051 2.922 3.174 1.0138 1.0754 0.3622 24075TIP3 H228800 0.154 2.950 3.282 0.3747 -0.6089 1.4516 24076TIP3 OH228801 3.127 11.581 13.109 -0.4359 -0.9546 0.2181 24076TIP3 H128802 3.158 11.491 13.115 1.8328 -0.1931 0.9151 24076TIP3 H228803 3.142 11.618 13.195 -2.3472 -0.1670 0.2582 24077TIP3 OH228804 2.871 9.487 9.825 0.2625 0.4288 0.2285 24077TIP3 H128805 2.869 9.422 9.754 -0.0172 2.0708 -1.3508 24077TIP3 H228806 2.856 9.437 9.904 4.1044 -2.1047 -0.3554 24078TIP3 OH228807 4.426 1.369 12.957 -0.3244 -0.5475 -0.3728 24078TIP3 H128808 4.397 1.370 13.048 2.4903 -0.4443 0.6248 24078TIP3 H228809 4.348 1.343 12.907 -2.6384 1.7412 1.7307 24079TIP3 OH228810 7.002 4.389 8.242 -0.0252 0.4108 -0.2194 24079TIP3 H128811 7.013 4.399 8.147 -1.6715 1.9714 -0.2920 24079TIP3 H228812 7.062 4.453 8.280 -0.8643 1.2355 -0.2762 24080TIP3 OH228813 1.980 3.204 9.873 -0.3816 0.1044 -0.1017 24080TIP3 H128814 2.049 3.263 9.905 1.3611 -1.7598 -0.2468 24080TIP3 H228815 1.909 3.263 9.847 0.9877 2.0935 0.4051 24081TIP3 OH228816 7.972 6.456 13.129 0.5030 -0.1465 0.4232 24081TIP3 H128817 7.964 6.365 13.103 1.1575 0.2923 -1.4253 24081TIP3 H228818 7.988 6.504 13.048 2.4898 1.3375 1.6037 24082TIP3 OH228819 1.054 11.567 11.789 -0.2741 -0.4062 0.3699 24082TIP3 H128820 1.149 11.550 11.786 -0.0136 1.0191 -0.0594 24082TIP3 H228821 1.015 11.480 11.792 0.9787 -1.0923 -1.3672 24083TIP3 OH228822 6.076 4.237 2.090 -0.3824 -0.2394 -0.4310 24083TIP3 H128823 6.099 4.145 2.079 1.3948 -0.1048 1.4027 24083TIP3 H228824 6.149 4.273 2.141 -0.4845 2.4380 -1.9940 24084TIP3 OH228825 10.207 4.968 1.481 0.0083 -0.4070 0.1819 24084TIP3 H128826 10.154 4.913 1.425 -1.8388 0.1183 1.3193 24084TIP3 H228827 10.162 5.052 1.482 -0.9610 -0.8097 3.5737 24085TIP3 OH228828 11.335 7.996 4.035 -0.9519 0.2300 0.7604 24085TIP3 H128829 11.342 7.902 4.015 1.1013 0.1001 1.8268 24085TIP3 H228830 11.291 7.998 4.120 -0.0153 0.1433 1.2601 24086TIP3 OH228831 9.241 3.099 0.115 -0.5083 0.2169 0.7012 24086TIP3 H128832 9.304 3.171 0.125 1.1685 -1.1968 0.8498 24086TIP3 H228833 9.212 3.106 0.024 -0.2920 1.0141 0.6807 24087TIP3 OH228834 3.919 8.176 1.607 0.5169 -0.6072 -0.2695 24087TIP3 H128835 3.888 8.210 1.690 1.9324 -0.4906 0.2443 24087TIP3 H228836 4.015 8.180 1.613 0.6828 0.7701 -2.4494 24088TIP3 OH228837 8.627 3.542 3.397 0.0602 -0.2296 -0.5570 24088TIP3 H128838 8.693 3.473 3.395 -0.5587 -0.8187 -1.6525 24088TIP3 H228839 8.676 3.623 3.381 0.7106 -0.4630 0.1876 24089TIP3 OH228840 3.747 2.535 10.015 -0.2701 -0.3015 -0.4683 24089TIP3 H128841 3.723 2.455 10.061 -0.0410 -0.1474 -0.0817 24089TIP3 H228842 3.692 2.603 10.054 1.8113 0.3638 1.5115 24090TIP3 OH228843 5.695 8.810 1.959 -0.3454 0.2589 -0.5248 24090TIP3 H128844 5.665 8.782 2.045 1.2855 -0.0660 -0.0134 24090TIP3 H228845 5.645 8.889 1.940 -1.4246 -0.2060 0.2736 24091TIP3 OH228846 0.045 9.375 3.377 -0.4979 -0.1472 0.1903 24091TIP3 H128847 0.029 9.284 3.402 -1.1571 -0.1741 -0.3242 24091TIP3 H228848 0.087 9.414 3.454 -0.0300 -0.9315 0.3427 24092TIP3 OH228849 1.159 6.852 1.320 0.4746 0.8224 -0.1248 24092TIP3 H128850 1.153 6.929 1.263 -3.3036 1.3024 0.6310 24092TIP3 H228851 1.106 6.786 1.275 -0.6840 0.4622 1.6913 24093TIP3 OH228852 10.899 2.507 12.550 0.4461 -0.5993 -0.4361 24093TIP3 H128853 10.942 2.457 12.620 0.5039 -0.2781 -0.2407 24093TIP3 H228854 10.841 2.444 12.507 0.4643 -0.8154 -0.1431 24094TIP3 OH228855 8.981 10.400 1.823 0.3205 0.2226 0.4712 24094TIP3 H128856 9.051 10.386 1.759 0.7828 2.2228 0.4656 24094TIP3 H228857 8.965 10.313 1.861 0.4718 -0.9018 -1.8703 24095TIP3 OH228858 4.854 5.960 4.370 -0.3623 -0.8326 -0.3650 24095TIP3 H128859 4.831 5.924 4.455 0.0253 -1.5489 -0.5538 24095TIP3 H228860 4.915 6.031 4.390 0.9836 -2.0166 -0.1043 24096TIP3 OH228861 0.755 11.019 1.040 0.0511 -0.0079 0.2488 24096TIP3 H128862 0.790 10.967 1.113 1.5237 0.0324 -0.4004 24096TIP3 H228863 0.732 10.954 0.973 0.9342 0.0865 -0.1623 24097TIP3 OH228864 3.756 5.547 2.319 -0.2730 0.1672 -0.3859 24097TIP3 H128865 3.805 5.493 2.256 -1.8121 0.2688 -1.7273 24097TIP3 H228866 3.736 5.487 2.391 -1.0612 -0.7982 -1.3755 24098TIP3 OH228867 4.594 4.124 11.291 0.2929 0.9219 -0.4119 24098TIP3 H128868 4.655 4.195 11.308 -1.2380 2.4711 -1.0896 24098TIP3 H228869 4.639 4.045 11.321 1.1673 2.4036 2.4686 24099TIP3 OH228870 1.491 4.520 8.918 0.3028 -0.4254 -0.2069 24099TIP3 H128871 1.469 4.428 8.935 1.0071 -0.1397 2.6411 24099TIP3 H228872 1.417 4.570 8.954 0.2438 0.2024 -1.1335 24100TIP3 OH228873 5.430 0.413 8.604 0.7967 0.2128 -0.2429 24100TIP3 H128874 5.489 0.365 8.545 1.1163 0.6376 -0.2801 24100TIP3 H228875 5.411 0.494 8.557 -0.5523 -0.2978 -0.6239 24101TIP3 OH228876 1.833 3.597 10.752 -0.1326 -0.5163 -0.3548 24101TIP3 H128877 1.911 3.558 10.790 -1.4791 -1.9841 1.0315 24101TIP3 H228878 1.841 3.691 10.772 0.3232 -0.9224 1.5496 24102TIP3 OH228879 11.106 9.965 2.442 -0.0762 -0.1613 0.2111 24102TIP3 H128880 11.184 9.982 2.389 0.3584 -1.6453 0.3134 24102TIP3 H228881 11.034 10.002 2.392 0.7436 1.7524 0.3824 24103TIP3 OH228882 2.629 1.058 13.089 -0.2394 0.3651 -0.2309 24103TIP3 H128883 2.672 1.031 13.008 1.1639 2.3222 -0.2241 24103TIP3 H228884 2.699 1.057 13.155 -1.0030 0.3092 0.6057 24104TIP3 OH228885 6.236 2.560 0.101 0.2165 -0.0834 0.1110 24104TIP3 H128886 6.218 2.537 0.193 2.0378 1.6620 0.9821 24104TIP3 H228887 6.330 2.547 0.092 0.0724 -0.0949 -1.5036 24105TIP3 OH228888 1.478 2.026 3.235 0.0361 0.0550 -0.4465 24105TIP3 H128889 1.566 2.049 3.265 1.6336 -3.9926 -1.4769 24105TIP3 H228890 1.476 2.052 3.143 0.5337 -0.7135 -0.6801 24106TIP3 OH228891 3.152 7.452 2.767 0.6520 0.3046 -0.1913 24106TIP3 H128892 3.177 7.493 2.850 0.1910 0.1130 0.0443 24106TIP3 H228893 3.182 7.514 2.700 2.0871 -0.0827 0.0584 24107TIP3 OH228894 6.852 3.381 11.437 0.0984 0.2592 0.2239 24107TIP3 H128895 6.838 3.441 11.364 2.0474 0.1716 -0.2591 24107TIP3 H228896 6.773 3.327 11.439 -0.0323 0.3011 -1.7952 24108TIP3 OH228897 1.230 0.908 2.418 0.1559 0.2246 0.4211 24108TIP3 H128898 1.153 0.909 2.361 0.3824 3.5582 0.0076 24108TIP3 H228899 1.303 0.885 2.360 -0.0981 0.1781 0.1201 24109TIP3 OH228900 5.115 10.123 2.252 0.2719 -0.0397 0.1221 24109TIP3 H128901 5.060 10.150 2.326 0.9737 -1.6972 1.3072 24109TIP3 H228902 5.171 10.199 2.235 0.0568 0.4059 1.2588 24110TIP3 OH228903 3.804 10.339 1.803 0.6387 -0.8385 -0.5637 24110TIP3 H128904 3.757 10.402 1.858 0.3623 0.4430 -2.1955 24110TIP3 H228905 3.839 10.275 1.865 0.8370 0.8409 1.1578 24111TIP3 OH228906 1.000 3.857 2.590 0.2931 0.2073 -0.3220 24111TIP3 H128907 0.995 3.952 2.576 -0.5448 -0.0023 -1.6842 24111TIP3 H228908 1.078 3.830 2.542 0.2044 0.1298 -0.4221 24112TIP3 OH228909 3.326 8.375 11.273 0.3990 0.3281 -0.2634 24112TIP3 H128910 3.351 8.284 11.254 -1.5399 -0.2467 -0.2861 24112TIP3 H228911 3.367 8.394 11.357 -0.1057 -0.9713 0.2993 24113TIP3 OH228912 11.513 10.279 2.241 0.1918 -0.2638 -0.1644 24113TIP3 H128913 11.522 10.263 2.335 -0.3422 -1.0888 -0.2468 24113TIP3 H228914 11.601 10.264 2.205 0.5532 0.7204 0.2896 24114TIP3 OH228915 -0.036 11.517 10.934 0.6681 -0.1779 0.0108 24114TIP3 H128916 0.001 11.596 10.975 0.8804 -0.3858 0.2222 24114TIP3 H228917 0.037 11.480 10.885 0.4673 -0.0365 -0.3973 24115TIP3 OH228918 4.260 8.847 10.586 0.2714 0.5552 0.8503 24115TIP3 H128919 4.339 8.888 10.621 0.0260 -0.3743 2.6131 24115TIP3 H228920 4.221 8.802 10.661 -0.8652 -0.6924 -0.4273 24116TIP3 OH228921 6.151 3.483 11.307 0.0731 -0.2485 0.2532 24116TIP3 H128922 6.071 3.441 11.338 0.5102 -0.7967 0.6713 24116TIP3 H228923 6.183 3.532 11.383 0.1046 0.0090 0.0727 24117TIP3 OH228924 7.437 6.392 9.857 0.0859 0.4441 0.2484 24117TIP3 H128925 7.345 6.402 9.879 0.3488 -1.0297 2.3171 24117TIP3 H228926 7.479 6.470 9.895 -0.2895 1.1974 -0.8345 24118TIP3 OH228927 6.779 7.651 2.085 -0.1992 -0.3838 0.1274 24118TIP3 H128928 6.821 7.733 2.060 0.0720 -0.2095 1.1061 24118TIP3 H228929 6.844 7.584 2.065 0.3001 -0.1787 0.9883 24119TIP3 OH228930 1.583 1.353 11.906 0.2767 0.2196 0.1979 24119TIP3 H128931 1.614 1.293 11.838 -2.1604 -1.7896 0.7505 24119TIP3 H228932 1.547 1.427 11.857 -1.1999 -1.0746 -0.7361 24120TIP3 OH228933 8.456 11.014 1.020 0.2407 0.5462 -0.3541 24120TIP3 H128934 8.457 11.109 1.011 1.0680 0.5880 0.0670 24120TIP3 H228935 8.546 10.987 1.002 -0.0926 -0.2073 -0.9430 24121TIP3 OH228936 11.006 1.562 12.857 -0.1357 -0.1655 0.0610 24121TIP3 H128937 11.074 1.582 12.921 -1.8155 -0.4928 2.0571 24121TIP3 H228938 11.020 1.470 12.835 1.2347 0.2950 -1.0711 24122TIP3 OH228939 4.903 3.893 3.600 1.0438 -0.7890 0.0542 24122TIP3 H128940 4.850 3.972 3.605 0.3033 -1.1396 -1.6992 24122TIP3 H228941 4.987 3.923 3.564 1.9878 -0.3052 2.4506 24123TIP3 OH228942 3.565 0.206 2.050 0.2771 0.2789 0.2734 24123TIP3 H128943 3.582 0.112 2.053 3.0741 0.7155 1.6874 24123TIP3 H228944 3.481 0.216 2.094 0.6819 -1.4507 1.5790 24124TIP3 OH228945 7.627 3.083 0.061 -0.5560 0.0012 -0.1327 24124TIP3 H128946 7.648 3.005 0.010 2.0655 -0.8963 2.0532 24124TIP3 H228947 7.675 3.154 0.018 -1.0137 -0.0525 -0.7475 24125TIP3 OH228948 8.248 8.694 4.231 -0.6567 -0.3256 -0.2915 24125TIP3 H128949 8.279 8.617 4.278 -0.5540 0.8212 1.5994 24125TIP3 H228950 8.154 8.698 4.250 -0.4296 0.7126 0.7044 24126TIP3 OH228951 1.891 2.038 2.398 0.2176 0.3173 0.3061 24126TIP3 H128952 1.919 1.969 2.458 -0.7031 -0.5881 -0.2623 24126TIP3 H228953 1.971 2.087 2.378 0.8268 -0.3683 0.9941 24127TIP3 OH228954 2.676 8.800 12.407 0.4476 -0.0277 -0.2326 24127TIP3 H128955 2.724 8.845 12.476 1.1451 0.5174 -1.0536 24127TIP3 H228956 2.627 8.731 12.453 -0.2447 1.2184 0.9771 24128TIP3 OH228957 4.853 1.605 9.317 0.2470 0.2777 -0.3901 24128TIP3 H128958 4.807 1.681 9.284 0.2779 0.6865 0.4934 24128TIP3 H228959 4.835 1.536 9.252 -0.7787 0.6938 -0.5623 24129TIP3 OH228960 1.925 6.207 1.270 -0.2305 0.0062 0.6408 24129TIP3 H128961 1.962 6.170 1.190 1.8541 1.1266 1.0012 24129TIP3 H228962 1.861 6.143 1.299 -0.8697 -0.5277 -1.7786 24130TIP3 OH228963 11.263 10.916 1.238 0.1492 0.7228 0.1563 24130TIP3 H128964 11.317 10.991 1.214 -0.7523 0.6495 -2.3173 24130TIP3 H228965 11.299 10.843 1.187 -0.1801 -0.1214 1.0860 24131TIP3 OH228966 6.841 2.582 4.628 -0.8811 0.1298 0.2924 24131TIP3 H128967 6.806 2.572 4.540 0.0726 0.4119 -0.1363 24131TIP3 H228968 6.850 2.676 4.641 2.6235 0.1019 -0.8707 24132TIP3 OH228969 5.370 11.529 11.361 0.0724 0.2345 -0.0998 24132TIP3 H128970 5.327 11.591 11.421 -1.6837 -0.9175 -0.0932 24132TIP3 H228971 5.338 11.443 11.389 -0.2890 -0.3957 -2.2609 24133TIP3 OH228972 7.653 7.136 3.256 0.0638 -0.5930 -0.2277 24133TIP3 H128973 7.598 7.111 3.182 -0.1269 -0.5336 -0.1062 24133TIP3 H228974 7.741 7.111 3.230 -0.3369 -3.2935 0.6625 24134TIP3 OH228975 3.251 5.945 3.909 0.5965 0.3139 -0.4689 24134TIP3 H128976 3.260 5.975 3.999 -0.6968 1.2774 -0.6450 24134TIP3 H228977 3.331 5.975 3.865 1.8193 -1.2142 0.6017 24135TIP3 OH228978 1.378 4.661 0.201 -0.4063 -0.3616 -0.2663 24135TIP3 H128979 1.307 4.644 0.139 0.3363 -1.3577 -0.8819 24135TIP3 H228980 1.360 4.748 0.236 -0.6252 0.4131 -2.2032 24136TIP3 OH228981 4.205 0.535 11.807 0.7742 0.1742 0.1794 24136TIP3 H128982 4.178 0.480 11.734 1.4538 0.8760 -0.6276 24136TIP3 H228983 4.143 0.608 11.807 1.2363 0.5759 -0.1999 24137TIP3 OH228984 0.201 3.320 1.789 0.6095 0.3223 0.6884 24137TIP3 H128985 0.226 3.285 1.703 2.5052 -0.4101 1.4959 24137TIP3 H228986 0.123 3.372 1.771 0.2152 -0.8493 -1.2634 24138TIP3 OH228987 4.596 2.468 10.279 -0.0987 -0.8367 0.0540 24138TIP3 H128988 4.626 2.388 10.321 1.9217 -0.3055 -0.2610 24138TIP3 H228989 4.668 2.495 10.223 -1.0768 0.7288 -0.5463 24139TIP3 OH228990 1.658 9.349 4.007 -0.0324 0.4685 0.7012 24139TIP3 H128991 1.713 9.346 4.085 -0.9863 -1.8617 1.3648 24139TIP3 H228992 1.649 9.442 3.987 2.6333 1.0006 1.6025 24140TIP3 OH228993 1.019 2.899 2.446 -0.3443 0.4713 0.0299 24140TIP3 H128994 1.035 2.969 2.510 -0.4730 1.1500 -0.6610 24140TIP3 H228995 1.105 2.880 2.409 -0.3653 0.5099 -0.0376 24141TIP3 OH228996 6.146 6.560 5.306 -0.1910 0.1531 0.2165 24141TIP3 H128997 6.105 6.645 5.291 -0.6745 -0.3259 -1.3729 24141TIP3 H228998 6.235 6.582 5.335 -0.7833 1.1838 1.3382 24142TIP3 OH228999 5.596 10.020 3.820 0.2711 -0.0382 -0.1305 24142TIP3 H129000 5.530 10.088 3.830 0.1794 0.2629 -2.2180 24142TIP3 H229001 5.555 9.941 3.854 0.1383 0.7921 1.7239 24143TIP3 OH229002 10.521 8.993 12.841 0.0618 0.1819 0.0395 24143TIP3 H129003 10.555 9.056 12.778 -0.3677 -0.8659 -1.2884 24143TIP3 H229004 10.593 8.931 12.854 0.1338 0.3695 0.5539 24144TIP3 OH229005 0.956 5.860 8.842 -0.2264 0.9209 0.7294 24144TIP3 H129006 0.869 5.838 8.809 0.7629 -1.5987 -0.4371 24144TIP3 H229007 0.978 5.943 8.799 -1.7262 1.1978 0.4423 24145TIP3 OH229008 4.284 3.918 1.246 -0.3022 0.1145 0.3248 24145TIP3 H129009 4.358 3.939 1.189 0.6067 -0.6414 1.1932 24145TIP3 H229010 4.219 3.985 1.226 1.3873 2.0501 0.9544 24146TIP3 OH229011 4.758 4.590 1.600 -0.2723 -0.4852 0.3558 24146TIP3 H129012 4.827 4.526 1.615 0.9697 1.1632 2.1073 24146TIP3 H229013 4.795 4.673 1.629 -2.6410 0.6472 0.3865 24147TIP3 OH229014 6.218 1.021 11.383 0.2115 0.6113 0.0004 24147TIP3 H129015 6.129 1.012 11.418 0.8610 3.0963 2.6919 24147TIP3 H229016 6.275 1.006 11.458 2.0093 0.5614 -1.3260 24148TIP3 OH229017 11.527 11.019 1.511 0.1646 0.4272 -0.2503 24148TIP3 H129018 11.511 11.107 1.545 0.2146 0.9224 -1.4801 24148TIP3 H229019 11.445 10.996 1.466 -0.0418 -0.3806 0.5076 24149TIP3 OH229020 4.834 9.234 0.467 0.3532 0.7000 0.2897 24149TIP3 H129021 4.839 9.153 0.517 0.3006 0.4019 -0.1793 24149TIP3 H229022 4.855 9.208 0.377 -2.1899 0.7306 -0.3891 24150TIP3 OH229023 9.949 5.743 7.052 0.0188 -0.9093 -0.1100 24150TIP3 H129024 10.044 5.746 7.052 0.0333 -1.1774 0.4952 24150TIP3 H229025 9.927 5.674 7.115 -0.5733 -0.8114 -0.2004 24151TIP3 OH229026 7.751 0.624 9.082 0.1156 0.1100 0.3445 24151TIP3 H129027 7.667 0.578 9.081 0.8019 -1.2988 -2.1028 24151TIP3 H229028 7.734 0.705 9.130 -2.1840 -0.8828 1.3587 24152TIP3 OH229029 1.506 1.618 3.571 0.3270 -0.5916 -0.0462 24152TIP3 H129030 1.480 1.557 3.502 -2.1997 -0.1008 0.3906 24152TIP3 H229031 1.531 1.698 3.525 3.3094 -1.7334 -0.6020 24153TIP3 OH229032 11.498 6.965 2.579 -0.7643 -0.2342 -0.0728 24153TIP3 H129033 11.538 6.957 2.492 0.5789 -0.0679 0.5156 24153TIP3 H229034 11.520 7.054 2.607 -0.7404 -0.4659 0.6570 24154TIP3 OH229035 4.020 4.305 13.138 0.0004 -0.2894 0.0680 24154TIP3 H129036 4.049 4.250 13.211 -0.0198 0.2753 0.5107 24154TIP3 H229037 4.094 4.363 13.122 -0.9330 1.3808 1.4143 24155TIP3 OH229038 7.818 3.668 13.148 -0.2450 0.6100 -0.5985 24155TIP3 H129039 7.888 3.661 13.213 -1.6143 -0.5807 0.8416 24155TIP3 H229040 7.778 3.754 13.166 0.8508 1.3375 -1.4921 24156TIP3 OH229041 10.245 1.366 10.247 -0.2584 -0.1056 0.0138 24156TIP3 H129042 10.151 1.354 10.231 -0.6954 0.4481 1.9754 24156TIP3 H229043 10.267 1.298 10.311 0.8348 -0.6124 -0.8694 24157TIP3 OH229044 1.794 6.581 0.983 0.2309 1.0716 0.4435 24157TIP3 H129045 1.808 6.548 0.894 -1.2127 0.2514 0.4900 24157TIP3 H229046 1.848 6.660 0.988 1.1302 0.5779 -0.8122 24158TIP3 OH229047 6.670 5.414 2.402 0.6543 -0.1741 0.0703 24158TIP3 H129048 6.640 5.324 2.410 -0.8415 0.1246 -1.5572 24158TIP3 H229049 6.592 5.467 2.415 1.1458 0.7958 -0.8003 24159TIP3 OH229050 11.405 2.928 10.725 0.2159 0.1168 0.1926 24159TIP3 H129051 11.486 2.971 10.697 0.9744 -1.4568 -0.1834 24159TIP3 H229052 11.335 2.989 10.701 1.0794 0.3204 -2.0605 24160TIP3 OH229053 1.486 2.095 11.578 -0.6556 -0.9104 0.2202 24160TIP3 H129054 1.414 2.140 11.622 -0.5787 1.4294 -1.8573 24160TIP3 H229055 1.563 2.115 11.630 -0.8187 0.4344 -0.0318 24161TIP3 OH229056 8.634 3.814 9.271 -0.5819 -0.0568 -0.4686 24161TIP3 H129057 8.725 3.785 9.280 -0.7852 -0.7375 -0.5561 24161TIP3 H229058 8.625 3.885 9.334 0.8400 2.0597 -2.4856 24162TIP3 OH229059 11.181 10.107 9.252 0.4554 0.0824 0.2420 24162TIP3 H129060 11.258 10.115 9.309 -0.0398 0.4980 0.8568 24162TIP3 H229061 11.208 10.045 9.184 1.4440 0.4611 0.2761 24163TIP3 OH229062 2.788 0.915 0.365 0.2974 -0.1960 0.5297 24163TIP3 H129063 2.757 0.985 0.307 -1.5855 -0.5508 1.0482 24163TIP3 H229064 2.837 0.961 0.434 1.1858 0.3612 -0.4444 24164TIP3 OH229065 5.829 0.312 2.812 0.3718 -0.1118 -0.4272 24164TIP3 H129066 5.913 0.269 2.825 -0.6432 -2.5373 -1.3344 24164TIP3 H229067 5.818 0.367 2.890 2.2039 -0.7088 0.3131 24165TIP3 OH229068 9.398 3.820 11.358 0.2961 0.3225 0.4860 24165TIP3 H129069 9.457 3.751 11.391 -0.7311 -0.1751 1.3346 24165TIP3 H229070 9.316 3.805 11.404 -1.1912 -0.3068 -2.1967 24166TIP3 OH229071 10.479 5.568 3.719 0.2673 0.0568 -0.4699 24166TIP3 H129072 10.432 5.593 3.639 0.3679 0.6457 -0.3509 24166TIP3 H229073 10.439 5.622 3.788 -0.0050 -0.6385 -0.0646 24167TIP3 OH229074 5.751 1.334 1.412 0.7038 -0.1112 0.3082 24167TIP3 H129075 5.794 1.324 1.327 2.2255 -0.2129 1.0521 24167TIP3 H229076 5.722 1.425 1.414 0.2194 -0.2376 -0.4980 24168TIP3 OH229077 5.286 1.634 4.402 -0.0818 0.6461 -0.3387 24168TIP3 H129078 5.335 1.622 4.483 -0.5578 1.7796 0.1416 24168TIP3 H229079 5.348 1.611 4.332 0.5992 0.4828 0.3119 24169TIP3 OH229080 5.396 3.725 9.138 -0.1893 0.0015 -0.0755 24169TIP3 H129081 5.414 3.723 9.044 0.7313 1.1347 0.0519 24169TIP3 H229082 5.437 3.646 9.172 0.3398 0.0896 -0.4971 24170TIP3 OH229083 4.510 3.499 9.089 0.3283 0.3948 -0.7335 24170TIP3 H129084 4.461 3.550 9.154 0.5182 -0.0996 -0.1945 24170TIP3 H229085 4.485 3.538 9.005 -0.7869 0.3280 -0.4556 24171TIP3 OH229086 10.785 4.555 10.928 0.2202 -0.2646 0.6014 24171TIP3 H129087 10.713 4.586 10.873 0.5576 0.3931 0.5274 24171TIP3 H229088 10.790 4.618 11.000 0.6085 -0.4070 0.7028 24172TIP3 OH229089 8.330 7.907 9.106 0.0298 0.1664 0.0764 24172TIP3 H129090 8.247 7.927 9.061 0.1772 0.4337 -0.0795 24172TIP3 H229091 8.350 7.817 9.081 -1.2904 -0.6471 1.7774 24173TIP3 OH229092 5.573 1.343 7.652 -0.5076 1.1164 -0.7290 24173TIP3 H129093 5.537 1.258 7.678 0.0545 0.3595 -2.2938 24173TIP3 H229094 5.605 1.382 7.733 -1.7059 0.2976 0.1675 24174TIP3 OH229095 8.466 4.984 12.302 -0.3358 0.4133 -0.4763 24174TIP3 H129096 8.405 4.915 12.277 -0.9679 -0.3847 2.8474 24174TIP3 H229097 8.414 5.064 12.300 -0.9538 0.0470 0.2750 24175TIP3 OH229098 7.391 1.602 11.069 -0.2870 0.1461 0.1245 24175TIP3 H129099 7.385 1.692 11.035 1.7617 -0.6903 -2.8163 24175TIP3 H229100 7.319 1.556 11.028 1.0164 -0.3985 -1.6800 24176TIP3 OH229101 9.008 0.705 11.199 -0.7112 0.0482 0.4667 24176TIP3 H129102 9.023 0.611 11.201 0.6066 0.2403 1.8157 24176TIP3 H229103 9.006 0.731 11.291 0.1843 1.4954 0.1181 24177TIP3 OH229104 8.927 10.648 12.268 0.3557 0.3133 -0.4490 24177TIP3 H129105 8.937 10.743 12.274 -0.4495 0.6190 -2.9398 24177TIP3 H229106 8.834 10.634 12.253 0.4947 -0.8894 -0.3121 24178TIP3 OH229107 10.785 8.558 9.973 0.4198 0.5324 0.2996 24178TIP3 H129108 10.818 8.469 9.959 0.5187 0.8361 -1.6899 24178TIP3 H229109 10.714 8.547 10.036 0.2577 -1.0078 -0.1087 24179TIP3 OH229110 11.259 9.709 1.515 -0.7874 -0.6669 -0.2312 24179TIP3 H129111 11.299 9.624 1.497 0.9001 0.1807 -0.7342 24179TIP3 H229112 11.208 9.729 1.436 -0.9609 -1.0788 -0.2248 24180TIP3 OH229113 7.916 1.501 13.138 -0.7626 -0.3825 -0.5091 24180TIP3 H129114 7.856 1.428 13.153 1.6246 -2.3210 0.3540 24180TIP3 H229115 7.923 1.506 13.042 -0.5264 -1.7369 -0.5868 24181TIP3 OH229116 5.040 1.356 8.274 -0.3613 0.0697 -0.1790 24181TIP3 H129117 4.976 1.298 8.314 0.3413 0.7330 2.0591 24181TIP3 H229118 5.034 1.437 8.324 2.5498 -0.0241 0.5009 24182TIP3 OH229119 10.807 2.379 1.033 -0.0301 -0.1098 0.1718 24182TIP3 H129120 10.772 2.427 1.108 -0.0699 0.2291 -0.0638 24182TIP3 H229121 10.737 2.317 1.009 0.1756 -0.5613 0.7171 24183TIP3 OH229122 11.601 5.426 4.713 0.3826 0.1451 0.2301 24183TIP3 H129123 11.532 5.422 4.646 -0.8094 1.5886 1.2984 24183TIP3 H229124 11.627 5.518 4.716 2.0167 -0.2851 0.2242 24184TIP3 OH229125 7.203 7.283 1.676 -0.3085 0.6137 -0.3757 24184TIP3 H129126 7.267 7.283 1.604 -1.0863 -2.8907 -1.2225 24184TIP3 H229127 7.123 7.247 1.638 -1.2977 0.3143 1.8201 24185TIP3 OH229128 5.976 5.323 12.418 -0.0583 -1.1966 -0.1411 24185TIP3 H129129 5.999 5.285 12.502 -1.1344 -0.6686 0.4083 24185TIP3 H229130 5.881 5.313 12.412 -0.2500 0.4860 -0.4064 24186TIP3 OH229131 0.907 1.031 8.739 0.0689 -0.6504 -0.0037 24186TIP3 H129132 0.817 1.025 8.772 0.1551 -0.2802 0.3084 24186TIP3 H229133 0.899 1.016 8.645 -0.4013 -0.0534 -0.0669 24187TIP3 OH229134 2.662 1.668 0.714 -0.4917 -0.8018 -0.2740 24187TIP3 H129135 2.752 1.656 0.742 0.0601 -0.1403 -1.6565 24187TIP3 H229136 2.630 1.580 0.696 1.1592 -0.8849 -3.4548 24188TIP3 OH229137 8.011 6.729 11.666 -0.6115 0.1632 0.7376 24188TIP3 H129138 7.987 6.730 11.759 -0.2435 -0.0957 0.8358 24188TIP3 H229139 8.098 6.690 11.664 -0.8203 -0.2872 0.2366 24189TIP3 OH229140 5.145 2.817 11.985 0.2547 -0.0529 0.0025 24189TIP3 H129141 5.169 2.824 11.893 0.7242 0.4920 0.1585 24189TIP3 H229142 5.227 2.797 12.030 0.0409 -0.2499 0.3075 24190TIP3 OH229143 1.891 3.723 4.815 -0.3299 -0.4357 0.3640 24190TIP3 H129144 1.853 3.719 4.903 1.0009 -2.1724 0.9132 24190TIP3 H229145 1.973 3.770 4.828 0.9848 -2.6419 0.5620 24191TIP3 OH229146 11.070 7.260 9.940 -0.0097 -0.4168 -0.1568 24191TIP3 H129147 11.140 7.211 9.896 0.8411 -1.6739 2.4404 24191TIP3 H229148 10.989 7.220 9.907 0.5570 -0.8024 -1.1298 24192TIP3 OH229149 11.285 11.286 9.309 0.1321 -0.2622 -0.3453 24192TIP3 H129150 11.221 11.231 9.264 1.3941 -1.7838 -0.3678 24192TIP3 H229151 11.348 11.224 9.345 1.5093 1.1761 -0.1931 24193TIP3 OH229152 4.320 9.409 1.690 -0.0108 -0.2653 -0.6284 24193TIP3 H129153 4.285 9.322 1.703 0.9180 -0.3263 2.3655 24193TIP3 H229154 4.247 9.460 1.655 -1.1642 -1.7618 -0.4910 24194TIP3 OH229155 5.738 2.757 5.025 0.3927 -0.0013 0.0331 24194TIP3 H129156 5.751 2.805 5.107 0.6769 1.1935 -0.6922 24194TIP3 H229157 5.808 2.788 4.967 1.2254 -2.0453 -0.1489 24195TIP3 OH229158 4.792 9.555 10.035 0.2182 0.2363 0.5122 24195TIP3 H129159 4.854 9.483 10.048 -0.7443 -0.3472 2.3070 24195TIP3 H229160 4.773 9.554 9.942 1.7082 -0.5629 0.1815 24196TIP3 OH229161 9.333 2.081 12.577 0.1104 0.5499 0.3160 24196TIP3 H129162 9.305 2.027 12.503 1.2048 -0.4718 0.6374 24196TIP3 H229163 9.428 2.070 12.582 0.4057 2.5850 0.3386 24197TIP3 OH229164 7.833 7.063 9.227 -0.1142 -0.0633 0.5034 24197TIP3 H129165 7.797 7.139 9.271 -1.7010 -1.1756 1.1950 24197TIP3 H229166 7.803 6.988 9.278 1.3608 -1.1867 -0.1778 24198TIP3 OH229167 6.467 0.164 3.103 0.4660 -0.9383 -0.1626 24198TIP3 H129168 6.454 0.072 3.125 -1.5957 -0.4359 1.0547 24198TIP3 H229169 6.552 0.186 3.140 0.2006 -1.9420 1.1143 24199TIP3 OH229170 1.145 5.769 4.961 0.0333 -0.0871 -0.4091 24199TIP3 H129171 1.217 5.786 5.022 0.0872 -0.4688 -0.3591 24199TIP3 H229172 1.133 5.850 4.913 -0.9333 0.6959 1.0789 24200TIP3 OH229173 3.116 4.945 0.324 0.3302 -0.2560 -0.5123 24200TIP3 H129174 3.133 4.889 0.400 -0.0274 1.6084 1.0540 24200TIP3 H229175 3.024 4.930 0.303 -0.1178 0.5587 0.6989 24201TIP3 OH229176 7.080 8.825 9.184 0.1980 -0.7787 0.2807 24201TIP3 H129177 7.033 8.743 9.180 -0.3507 -0.4321 -0.5380 24201TIP3 H229178 7.036 8.875 9.252 -0.6984 -0.4216 -0.5407 24202TIP3 OH229179 9.123 7.747 1.760 -0.4931 0.0588 0.1249 24202TIP3 H129180 9.090 7.694 1.833 -1.1486 0.3253 0.0336 24202TIP3 H229181 9.061 7.731 1.689 0.6605 -0.9339 -0.7016 24203TIP3 OH229182 10.679 9.967 11.667 -0.1041 -0.3510 -0.1617 24203TIP3 H129183 10.690 9.909 11.591 -0.2952 0.7575 -1.0550 24203TIP3 H229184 10.696 9.910 11.742 -0.3452 -1.5888 -1.0015 24204TIP3 OH229185 1.061 5.733 11.523 0.7333 0.1219 -0.6256 24204TIP3 H129186 0.996 5.756 11.589 0.5444 -0.8404 -0.4515 24204TIP3 H229187 1.089 5.644 11.548 1.6559 0.2806 -1.0531 24205TIP3 OH229188 9.605 5.945 2.934 -0.0079 -0.0058 -0.2843 24205TIP3 H129189 9.570 6.031 2.959 -0.7761 -0.4609 0.2255 24205TIP3 H229190 9.695 5.945 2.968 -0.0378 0.5433 -0.1887 24206TIP3 OH229191 1.768 8.941 10.174 0.2923 -0.7406 0.1867 24206TIP3 H129192 1.854 8.965 10.208 -0.2538 -1.2195 2.0434 24206TIP3 H229193 1.718 9.023 10.176 0.1798 -0.8141 0.8971 24207TIP3 OH229194 10.176 3.730 4.636 -0.0353 0.3292 0.7462 24207TIP3 H129195 10.260 3.693 4.611 -0.5235 -1.8224 2.0930 24207TIP3 H229196 10.157 3.794 4.567 2.3520 0.3895 0.0609 24208TIP3 OH229197 4.249 2.656 9.283 -0.6772 -0.3601 -0.5491 24208TIP3 H129198 4.176 2.650 9.222 -2.1039 -1.6535 1.1668 24208TIP3 H229199 4.213 2.703 9.359 1.0475 1.2293 -0.6410 24209TIP3 OH229200 3.638 3.783 3.348 0.7335 0.1278 -0.5460 24209TIP3 H129201 3.600 3.871 3.344 -1.0143 -0.5193 0.6731 24209TIP3 H229202 3.568 3.726 3.317 1.3025 -0.9794 0.1512 24210TIP3 OH229203 11.555 10.324 1.767 0.1864 -0.2605 -0.9670 24210TIP3 H129204 11.498 10.392 1.729 -0.5894 0.1855 0.8672 24210TIP3 H229205 11.498 10.278 1.829 1.9750 0.8520 1.7089 24211TIP3 OH229206 5.941 10.524 8.038 -0.3843 0.3545 0.1240 24211TIP3 H129207 5.948 10.511 7.943 0.5671 -2.0349 0.4598 24211TIP3 H229208 6.032 10.523 8.069 -0.6679 1.3512 1.0558 24212TIP3 OH229209 2.513 3.557 8.854 0.2230 -0.5160 0.1053 24212TIP3 H129210 2.480 3.641 8.824 -0.3246 -0.7956 -0.0914 24212TIP3 H229211 2.435 3.503 8.865 0.5354 -0.8583 0.6657 24213TIP3 OH229212 11.744 8.580 10.166 0.5620 -0.1813 -0.1215 24213TIP3 H129213 11.822 8.579 10.111 0.0950 -1.1167 -0.7935 24213TIP3 H229214 11.773 8.618 10.249 1.4344 0.6017 -0.7707 24214TIP3 OH229215 0.828 1.640 2.505 -0.1181 0.4836 -0.1008 24214TIP3 H129216 0.922 1.659 2.501 0.0832 -0.1674 0.9849 24214TIP3 H229217 0.812 1.583 2.430 -0.0084 1.9151 -1.2694 24215TIP3 OH229218 2.332 2.470 9.378 0.5813 -0.0268 -0.1996 24215TIP3 H129219 2.237 2.465 9.372 0.6841 -2.2707 -1.2005 24215TIP3 H229220 2.354 2.558 9.348 -1.1412 0.2826 -0.6379 24216TIP3 OH229221 3.637 2.819 9.632 0.6850 0.2771 -0.9639 24216TIP3 H129222 3.666 2.909 9.646 -0.3503 0.4502 0.2031 24216TIP3 H229223 3.624 2.813 9.537 0.7934 1.3372 -1.0615 24217TIP3 OH229224 5.285 2.992 1.362 0.1047 -0.7201 0.4431 24217TIP3 H129225 5.284 3.087 1.378 2.7255 -0.6935 0.8309 24217TIP3 H229226 5.210 2.959 1.412 -2.3462 1.3361 -1.5984 24218TIP3 OH229227 3.973 8.592 5.085 0.1747 0.8079 0.0594 24218TIP3 H129228 3.882 8.619 5.094 -0.0483 0.1021 -0.0655 24218TIP3 H229229 4.014 8.663 5.035 -0.5623 0.5871 -0.8931 24219TIP3 OH229230 7.467 8.237 1.028 -0.6195 -0.2788 -0.1283 24219TIP3 H129231 7.535 8.294 1.065 0.0039 0.4760 -2.2899 24219TIP3 H229232 7.509 8.197 0.952 -1.8217 -1.8019 -0.0394 24220TIP3 OH229233 5.403 10.214 0.588 0.0305 -0.1037 -0.4314 24220TIP3 H129234 5.363 10.217 0.501 0.6315 -0.4481 -0.7280 24220TIP3 H229235 5.406 10.121 0.609 0.3669 -0.0553 -0.2683 24221TIP3 OH229236 1.013 3.361 0.734 0.1622 0.1326 -0.2401 24221TIP3 H129237 1.018 3.268 0.711 -0.8662 0.2946 -1.2171 24221TIP3 H229238 1.077 3.403 0.676 0.5357 0.0637 0.1135 24222TIP3 OH229239 6.247 0.382 2.548 0.0360 0.0003 -0.9066 24222TIP3 H129240 6.207 0.296 2.534 0.4801 -0.4385 0.3373 24222TIP3 H229241 6.318 0.365 2.611 -1.2346 1.5892 1.0991 24223TIP3 OH229242 9.269 9.296 0.311 -0.0145 0.2198 -0.2768 24223TIP3 H129243 9.306 9.346 0.238 -2.1834 -0.2196 -1.7734 24223TIP3 H229244 9.346 9.265 0.361 1.5263 0.6883 -2.2414 24224TIP3 OH229245 1.901 4.060 9.881 -0.1897 0.3053 0.0395 24224TIP3 H129246 1.912 4.074 9.975 -1.3276 0.5635 0.1602 24224TIP3 H229247 1.986 4.081 9.843 -0.0789 1.5018 0.8823 24225TIP3 OH229248 7.130 1.946 1.358 0.0563 0.0891 0.5246 24225TIP3 H129249 7.124 1.900 1.441 -0.2127 -1.0004 -0.0747 24225TIP3 H229250 7.198 1.900 1.309 -2.5653 -2.0437 -1.4565 24226TIP3 OH229251 5.095 5.534 0.124 0.1891 0.9866 0.2885 24226TIP3 H129252 5.157 5.528 0.052 0.9003 1.4760 0.8527 24226TIP3 H229253 5.012 5.560 0.082 0.5764 1.2083 -0.3540 24227TIP3 OH229254 7.626 0.148 12.086 0.5165 0.0957 0.0253 24227TIP3 H129255 7.577 0.228 12.103 1.2542 0.8784 -1.4017 24227TIP3 H229256 7.599 0.122 11.998 2.9870 0.8051 -0.9991 24228TIP3 OH229257 0.562 2.540 0.463 -0.0575 -0.6798 0.8762 24228TIP3 H129258 0.649 2.578 0.476 0.2111 -0.8078 -0.4472 24228TIP3 H229259 0.579 2.449 0.438 -0.4767 -0.2292 -1.1679 24229TIP3 OH229260 10.224 3.573 8.679 -0.2633 -0.2926 0.2593 24229TIP3 H129261 10.247 3.666 8.680 1.6089 -0.7217 0.1651 24229TIP3 H229262 10.261 3.540 8.597 0.5404 -1.4618 1.0735 24230TIP3 OH229263 11.377 7.319 10.303 0.2722 -0.3268 0.1048 24230TIP3 H129264 11.299 7.319 10.247 0.4094 -1.4529 -0.1006 24230TIP3 H229265 11.345 7.345 10.389 -0.0253 0.9361 -0.3718 24231TIP3 OH229266 8.740 3.852 0.874 0.1620 0.1324 0.0344 24231TIP3 H129267 8.677 3.918 0.903 1.7969 1.0902 1.5244 24231TIP3 H229268 8.750 3.869 0.780 -0.5939 0.9647 0.0902 24232TIP3 OH229269 7.474 5.357 13.151 -0.4476 0.1514 -0.0779 24232TIP3 H129270 7.452 5.368 13.243 -0.1188 1.1775 -0.1014 24232TIP3 H229271 7.560 5.399 13.142 -0.1451 -0.5711 -0.7098 24233TIP3 OH229272 6.716 5.446 11.347 0.0420 -0.5156 -0.2750 24233TIP3 H129273 6.703 5.435 11.253 1.2744 0.5268 -0.5861 24233TIP3 H229274 6.628 5.439 11.384 -0.6025 0.1974 -1.6230 24234TIP3 OH229275 11.048 6.430 10.880 -0.2541 -0.0538 0.6832 24234TIP3 H129276 11.128 6.436 10.932 -0.2950 -3.2724 1.3220 24234TIP3 H229277 11.077 6.445 10.790 0.9486 -0.4556 0.9873 24235TIP3 OH229278 1.954 5.483 10.199 -0.0450 -0.4079 -0.1520 24235TIP3 H129279 1.968 5.397 10.161 3.3790 -0.3305 0.5684 24235TIP3 H229280 2.040 5.526 10.193 -1.2021 2.3339 1.0194 24236TIP3 OH229281 7.701 5.226 8.764 -0.9256 -0.0360 0.1552 24236TIP3 H129282 7.652 5.189 8.691 -1.6501 0.9601 0.1100 24236TIP3 H229283 7.650 5.302 8.791 -0.7965 -0.5093 1.8567 24237TIP3 OH229284 4.954 9.794 9.261 0.2062 -0.3215 -0.0360 24237TIP3 H129285 4.908 9.710 9.268 -0.3025 0.0560 1.6723 24237TIP3 H229286 5.046 9.771 9.250 0.2643 -1.1630 1.8241 24238TIP3 OH229287 4.956 9.184 5.024 -0.0135 -0.2635 0.3317 24238TIP3 H129288 4.931 9.098 4.989 -0.8192 0.3386 -0.6466 24238TIP3 H229289 4.886 9.242 4.994 -0.2299 0.4904 2.1714 24239TIP3 OH229290 7.581 6.251 10.155 0.1775 0.2604 0.1811 24239TIP3 H129291 7.520 6.313 10.194 0.6940 0.9347 -0.0562 24239TIP3 H229292 7.657 6.304 10.132 1.4115 -0.7672 1.6723 24240TIP3 OH229293 11.188 9.862 3.449 -0.2080 -0.2002 0.1139 24240TIP3 H129294 11.231 9.779 3.470 0.2518 -0.1382 -0.5496 24240TIP3 H229295 11.194 9.913 3.530 -0.2005 -0.6857 0.4239 24241TIP3 OH229296 0.368 11.757 12.631 -0.3073 -0.1686 0.0417 24241TIP3 H129297 0.444 11.813 12.618 0.1211 -0.7006 0.1927 24241TIP3 H229298 0.299 11.815 12.662 0.1279 0.2660 0.1929 24242TIP3 OH229299 10.021 8.408 2.849 -0.3310 0.4299 0.1258 24242TIP3 H129300 9.951 8.473 2.840 -1.9008 -0.9540 1.5232 24242TIP3 H229301 10.027 8.368 2.762 -2.4817 -0.5157 0.3436 24243TIP3 OH229302 1.013 2.647 9.110 0.1586 0.3643 0.5131 24243TIP3 H129303 0.919 2.669 9.112 0.2781 1.2010 -1.2819 24243TIP3 H229304 1.044 2.682 9.027 1.8582 -0.8732 0.5811 24244TIP3 OH229305 3.392 2.456 8.420 -0.2249 0.4530 0.2980 24244TIP3 H129306 3.406 2.539 8.375 0.6599 -0.4942 -1.2918 24244TIP3 H229307 3.323 2.413 8.369 0.1891 -0.2908 0.3464 24245TIP3 OH229308 8.357 8.728 5.156 -0.3660 0.4441 -0.2941 24245TIP3 H129309 8.399 8.697 5.075 -0.4020 -0.1246 -0.1036 24245TIP3 H229310 8.267 8.696 5.149 0.1172 -1.3039 0.8332 24246TIP3 OH229311 6.717 11.014 0.729 -0.5665 -0.3136 -0.4021 24246TIP3 H129312 6.717 11.038 0.821 0.0843 1.7848 -0.8874 24246TIP3 H229313 6.662 11.080 0.687 1.6659 0.7555 -1.8960 24247TIP3 OH229314 1.692 5.074 5.057 -0.2539 -0.0887 -0.3488 24247TIP3 H129315 1.649 5.080 4.972 -1.8359 0.0615 0.4156 24247TIP3 H229316 1.655 5.146 5.108 -2.3937 -2.4401 1.7025 24248TIP3 OH229317 10.283 10.028 2.405 0.5538 -0.4905 0.3344 24248TIP3 H129318 10.259 9.957 2.464 -1.2251 -0.7329 -0.6305 24248TIP3 H229319 10.303 9.985 2.322 2.3757 -0.0862 0.5048 24249TIP3 OH229320 1.029 6.906 12.389 0.0345 -0.0001 -0.0223 24249TIP3 H129321 0.970 6.895 12.464 0.2865 -0.2164 0.1462 24249TIP3 H229322 0.997 6.983 12.344 0.4197 0.6661 0.8189 24250TIP3 OH229323 8.445 8.831 9.073 -0.3790 -0.8628 0.0948 24250TIP3 H129324 8.374 8.821 9.138 0.2865 0.7640 1.1403 24250TIP3 H229325 8.467 8.742 9.048 -1.4171 -1.4922 1.2878 24251TIP3 OH229326 6.799 7.902 1.919 0.0553 -0.5518 -0.0882 24251TIP3 H129327 6.736 7.840 1.882 0.0327 -0.9694 0.6285 24251TIP3 H229328 6.758 7.931 2.001 0.9466 -1.1049 0.5746 24252TIP3 OH229329 3.506 5.804 3.320 -0.5109 0.1856 0.4473 24252TIP3 H129330 3.529 5.722 3.276 2.8421 0.3579 1.6019 24252TIP3 H229331 3.504 5.783 3.413 2.4126 1.6158 0.9806 24253TIP3 OH229332 11.667 0.431 0.273 -0.2961 -0.0501 0.2266 24253TIP3 H129333 11.615 0.417 0.352 0.5877 -0.5875 0.7313 24253TIP3 H229334 11.629 0.371 0.209 -2.9340 2.4594 -0.7420 24254TIP3 OH229335 8.115 7.384 3.383 0.6663 -0.2542 -0.0970 24254TIP3 H129336 8.207 7.407 3.375 0.7310 0.8502 2.6120 24254TIP3 H229337 8.108 7.341 3.468 -1.0654 -2.0044 -1.0206 24255TIP3 OH229338 7.880 7.768 12.710 -0.2619 0.0912 -0.1333 24255TIP3 H129339 7.959 7.719 12.687 -0.4768 -0.2722 -0.0911 24255TIP3 H229340 7.817 7.702 12.737 -0.2109 0.4672 0.9284 24256TIP3 OH229341 11.069 1.748 2.486 -0.1987 -0.1078 -0.7463 24256TIP3 H129342 11.054 1.674 2.426 -0.2336 -1.3590 0.7484 24256TIP3 H229343 11.160 1.773 2.472 0.8317 -2.5668 0.9405 24257TIP3 OH229344 0.540 5.058 2.192 0.4387 -0.3939 -0.3876 24257TIP3 H129345 0.549 4.976 2.144 0.7523 -0.3793 -0.3557 24257TIP3 H229346 0.558 5.035 2.283 -0.0112 -0.3931 -0.2968 24258TIP3 OH229347 6.824 9.153 0.075 0.2364 0.1573 0.2455 24258TIP3 H129348 6.800 9.074 0.026 1.7724 -0.4793 0.4267 24258TIP3 H229349 6.913 9.134 0.106 0.4989 1.8397 0.5808 24259TIP3 OH229350 9.518 11.499 9.313 -0.3692 -0.1427 -0.0108 24259TIP3 H129351 9.597 11.446 9.298 -0.0923 0.5797 -1.2852 24259TIP3 H229352 9.481 11.511 9.225 -0.8626 1.0986 0.3526 24260TIP3 OH229353 6.548 2.199 0.409 0.2877 -0.3483 0.6826 24260TIP3 H129354 6.599 2.212 0.489 -0.7370 1.7037 1.0872 24260TIP3 H229355 6.613 2.187 0.340 1.1789 -2.5641 1.8479 24261TIP3 OH229356 1.784 7.518 4.145 0.3447 -0.1958 -0.3652 24261TIP3 H129357 1.803 7.532 4.238 1.5873 0.6267 -0.7134 24261TIP3 H229358 1.860 7.554 4.100 0.4374 -1.8897 -1.6558 24262TIP3 OH229359 3.282 10.768 4.133 -0.0957 0.5077 -0.2117 24262TIP3 H129360 3.231 10.816 4.198 -0.4173 0.0935 -0.1515 24262TIP3 H229361 3.369 10.760 4.172 0.4146 2.3474 -0.8584 24263TIP3 OH229362 10.346 11.762 9.603 0.5630 -0.3587 -0.2654 24263TIP3 H129363 10.409 11.750 9.532 1.0433 -2.0004 0.3763 24263TIP3 H229364 10.382 11.832 9.657 -0.1811 1.4457 -1.9854 24264TIP3 OH229365 9.166 9.156 3.721 0.3578 -0.3856 -0.1651 24264TIP3 H129366 9.220 9.217 3.671 -1.4515 -0.2780 -2.1445 24264TIP3 H229367 9.168 9.190 3.810 0.9829 1.4381 -0.8230 24265TIP3 OH229368 10.254 4.104 10.174 -0.1738 1.3679 -0.5522 24265TIP3 H129369 10.347 4.091 10.193 -0.2956 1.3345 0.0314 24265TIP3 H229370 10.226 4.170 10.237 -1.4270 -1.2588 1.8520 24266TIP3 OH229371 11.693 4.919 1.846 -0.1671 0.4819 0.0072 24266TIP3 H129372 11.724 5.003 1.813 -1.1140 0.1716 -1.8010 24266TIP3 H229373 11.598 4.927 1.846 -0.2408 -0.1886 0.9850 24267TIP3 OH229374 11.093 1.801 0.580 0.3641 -0.5000 0.3210 24267TIP3 H129375 11.153 1.828 0.649 0.6414 0.7335 -0.3570 24267TIP3 H229376 11.024 1.752 0.625 -0.1752 1.3968 1.6900 24268TIP3 OH229377 9.562 2.265 8.750 -0.4426 0.6118 0.2468 24268TIP3 H129378 9.562 2.212 8.670 1.3926 0.0912 0.5343 24268TIP3 H229379 9.516 2.210 8.814 1.2051 -0.5978 0.4675 24269TIP3 OH229380 6.852 6.072 0.282 -0.3085 -0.4393 -0.2273 24269TIP3 H129381 6.945 6.053 0.274 -0.4950 -2.0305 0.9817 24269TIP3 H229382 6.829 6.042 0.370 -1.7551 0.8923 -0.1075 24270TIP3 OH229383 8.999 11.688 9.618 0.5598 0.1830 0.2015 24270TIP3 H129384 9.040 11.650 9.697 -0.1493 0.5090 0.7388 24270TIP3 H229385 8.977 11.613 9.564 1.0634 -0.0469 0.3096 24271TIP3 OH229386 3.627 11.197 4.382 0.1959 -0.1381 -0.1114 24271TIP3 H129387 3.595 11.119 4.428 0.3392 -0.2796 -0.2519 24271TIP3 H229388 3.691 11.236 4.442 1.7894 -1.3600 -0.9667 24272TIP3 OH229389 4.663 6.491 3.590 -1.1324 0.4985 -0.5012 24272TIP3 H129390 4.718 6.516 3.516 -1.5561 0.3736 -0.8657 24272TIP3 H229391 4.574 6.486 3.553 -1.1485 -0.9801 -0.3232 24273TIP3 OH229392 3.763 1.550 10.087 -0.1211 0.6115 -0.4848 24273TIP3 H129393 3.826 1.594 10.029 -0.6457 1.6797 -0.2622 24273TIP3 H229394 3.818 1.497 10.144 0.3319 -2.6959 -3.6248 24274TIP3 OH229395 9.207 1.235 9.416 -0.5155 -0.6846 0.8811 24274TIP3 H129396 9.292 1.260 9.451 -0.3816 -0.1998 0.2124 24274TIP3 H229397 9.148 1.239 9.491 -0.5261 1.7040 0.8075 24275TIP3 OH229398 10.319 10.843 1.081 -0.1443 -0.3186 -0.3148 24275TIP3 H129399 10.399 10.818 1.126 0.9436 0.2067 -1.8725 24275TIP3 H229400 10.311 10.937 1.095 -0.1804 -0.2749 -0.6109 24276TIP3 OH229401 4.020 11.611 2.751 -0.2414 0.0696 0.4870 24276TIP3 H129402 3.995 11.520 2.733 0.6040 0.2816 -2.2898 24276TIP3 H229403 4.051 11.610 2.842 -1.3464 -2.1362 0.9077 24277TIP3 OH229404 6.658 4.062 12.870 -0.3932 0.3345 -0.2022 24277TIP3 H129405 6.737 4.114 12.888 0.9232 -0.3773 -3.2833 24277TIP3 H229406 6.618 4.104 12.794 -1.9462 -0.4507 0.1296 24278TIP3 OH229407 8.117 0.076 0.091 0.4166 -0.1894 -0.5666 24278TIP3 H129408 8.044 0.065 0.153 1.1757 -1.0000 0.2141 24278TIP3 H229409 8.181 0.010 0.117 0.6852 -0.6974 -2.3528 24279TIP3 OH229410 3.502 3.254 9.339 0.1774 0.6720 0.5354 24279TIP3 H129411 3.495 3.307 9.419 0.4905 0.9629 0.3748 24279TIP3 H229412 3.589 3.274 9.304 0.3901 -0.1192 0.5844 24280TIP3 OH229413 6.148 2.228 11.411 0.2449 -0.5603 0.0321 24280TIP3 H129414 6.238 2.257 11.427 -0.0863 0.1049 0.7474 24280TIP3 H229415 6.115 2.204 11.498 -1.1106 1.6981 0.2210 24281TIP3 OH229416 5.584 0.403 2.846 -0.6103 0.0758 -0.1284 24281TIP3 H129417 5.603 0.407 2.940 0.0673 1.5241 -0.3006 24281TIP3 H229418 5.643 0.335 2.813 1.2970 1.5498 0.0564 24282TIP3 OH229419 6.694 1.743 4.088 -0.0840 -0.1481 1.0217 24282TIP3 H129420 6.786 1.718 4.074 -0.2766 -0.1741 -0.3123 24282TIP3 H229421 6.659 1.673 4.143 0.4605 -0.6280 0.7739 24283TIP3 OH229422 5.262 5.411 13.100 -0.3577 0.1600 -0.2452 24283TIP3 H129423 5.328 5.421 13.169 -1.5473 0.9885 0.8272 24283TIP3 H229424 5.281 5.481 13.038 0.4824 -0.3416 -0.5600 24284TIP3 OH229425 8.828 0.233 9.641 -0.1518 0.3853 -0.2312 24284TIP3 H129426 8.902 0.190 9.684 -1.9845 -0.7696 1.9358 24284TIP3 H229427 8.799 0.299 9.703 -2.5620 -0.9807 0.2073 24285TIP3 OH229428 9.214 3.690 8.936 -0.0326 0.0886 -0.6987 24285TIP3 H129429 9.160 3.769 8.928 -0.5114 -0.2050 -0.4398 24285TIP3 H229430 9.187 3.652 9.019 0.8913 0.1652 -0.3507 24286TIP3 OH229431 4.199 0.383 10.706 0.4152 0.0786 -0.5182 24286TIP3 H129432 4.250 0.459 10.736 -0.2674 0.1914 0.3893 24286TIP3 H229433 4.239 0.309 10.752 0.2659 0.0631 -0.4127 24287TIP3 OH229434 2.402 6.373 4.443 0.7730 0.1888 0.1355 24287TIP3 H129435 2.477 6.313 4.433 0.1733 -0.3797 -1.2237 24287TIP3 H229436 2.438 6.450 4.487 1.9785 -0.3918 0.2032 24288TIP3 OH229437 10.659 5.377 1.754 -0.0089 -0.3232 -0.2241 24288TIP3 H129438 10.676 5.358 1.846 0.1378 0.0961 -0.1638 24288TIP3 H229439 10.629 5.293 1.718 -0.1415 -0.4731 0.2187 24289TIP3 OH229440 7.264 7.006 11.703 0.4509 -0.4989 -0.3252 24289TIP3 H129441 7.196 6.956 11.657 -0.3674 1.2162 -1.0596 24289TIP3 H229442 7.227 7.021 11.790 0.9906 -1.6882 0.1409 24290TIP3 OH229443 10.917 11.766 1.821 0.0673 -0.1850 -0.4146 24290TIP3 H129444 11.010 11.749 1.829 0.0964 -0.9727 -2.0806 24290TIP3 H229445 10.884 11.762 1.911 2.0682 3.2186 0.6723 24291TIP3 OH229446 10.348 1.952 4.297 -0.3256 0.0519 -0.2134 24291TIP3 H129447 10.356 1.895 4.373 0.0565 2.1124 1.3754 24291TIP3 H229448 10.425 2.008 4.301 -1.1187 1.2573 -1.2125 24292TIP3 OH229449 2.996 5.154 9.334 0.3504 0.6955 -0.2984 24292TIP3 H129450 2.938 5.078 9.328 1.7710 -0.4685 0.1852 24292TIP3 H229451 2.942 5.227 9.304 -1.2844 -0.3679 -0.0859 24293TIP3 OH229452 2.589 8.279 3.218 0.3548 -0.1213 0.3088 24293TIP3 H129453 2.558 8.368 3.237 -1.6758 -0.7675 0.2983 24293TIP3 H229454 2.565 8.266 3.126 0.5157 -0.7240 0.3540 24294TIP3 OH229455 5.230 0.453 0.160 -0.3471 -0.4371 -0.4593 24294TIP3 H129456 5.164 0.486 0.099 1.0705 4.2044 0.1256 24294TIP3 H229457 5.214 0.502 0.241 0.6168 -3.1218 1.4936 24295TIP3 OH229458 11.739 4.311 11.317 0.0710 -0.2785 0.0714 24295TIP3 H129459 11.808 4.259 11.358 2.4710 1.3891 -1.5504 24295TIP3 H229460 11.763 4.313 11.224 -1.1200 1.8794 -0.2522 24296TIP3 OH229461 6.990 0.464 1.808 -0.6742 0.6374 0.4005 24296TIP3 H129462 6.940 0.414 1.872 0.2854 1.3317 1.7470 24296TIP3 H229463 6.928 0.527 1.772 -1.1288 0.5011 0.9407 24297TIP3 OH229464 1.753 0.823 3.226 -0.2660 -0.3569 0.1706 24297TIP3 H129465 1.840 0.823 3.268 -0.6220 2.4565 1.1332 24297TIP3 H229466 1.724 0.732 3.232 1.0038 -0.7048 3.4346 24298TIP3 OH229467 11.208 6.254 2.049 -0.1381 -0.3683 -0.6361 24298TIP3 H129468 11.147 6.282 2.117 1.3687 0.4576 0.4346 24298TIP3 H229469 11.250 6.334 2.020 0.9326 -0.9869 -0.8516 24299TIP3 OH229470 8.456 2.597 2.062 -0.3350 0.1021 -0.9245 24299TIP3 H129471 8.491 2.514 2.028 -0.5204 0.0762 -1.0553 24299TIP3 H229472 8.401 2.630 1.991 -0.2969 0.3158 -0.8545 24300TIP3 OH229473 6.643 9.881 12.695 -0.4088 0.9184 0.1275 24300TIP3 H129474 6.655 9.976 12.695 -1.2884 1.0467 -0.9037 24300TIP3 H229475 6.708 9.849 12.632 1.2169 0.6087 1.8660 24301TIP3 OH229476 3.587 9.941 12.745 -0.1241 -0.3066 0.1365 24301TIP3 H129477 3.543 9.866 12.705 -1.1430 0.6529 -0.5944 24301TIP3 H229478 3.529 9.968 12.816 -0.2393 0.3853 -0.2182 24302TIP3 OH229479 3.888 3.412 4.780 -0.2533 0.0700 0.2436 24302TIP3 H129480 3.947 3.341 4.756 0.3185 0.5479 0.2004 24302TIP3 H229481 3.943 3.491 4.776 -1.1057 0.6535 -0.7269 24303TIP3 OH229482 5.399 9.485 10.433 0.8280 -0.2042 -0.1385 24303TIP3 H129483 5.319 9.444 10.400 0.6237 -0.4683 0.6639 24303TIP3 H229484 5.442 9.520 10.355 -1.4053 2.3679 -0.3713 24304TIP3 OH229485 4.563 1.516 10.509 -0.2701 0.5040 0.0878 24304TIP3 H129486 4.539 1.452 10.442 1.5997 1.4136 -1.5532 24304TIP3 H229487 4.603 1.464 10.579 -0.2257 -0.2700 -0.5016 24305TIP3 OH229488 3.401 5.142 4.632 0.4542 0.7145 0.7422 24305TIP3 H129489 3.416 5.222 4.582 0.6325 -0.4379 -1.1493 24305TIP3 H229490 3.325 5.162 4.686 -0.9795 1.4423 -1.4145 24306TIP3 OH229491 9.053 4.925 9.161 -0.6586 -0.7079 -0.0322 24306TIP3 H129492 9.110 4.972 9.222 -1.9029 0.4328 0.3142 24306TIP3 H229493 9.071 4.832 9.178 0.6194 -0.3804 0.4985 24307TIP3 OH229494 6.012 8.053 10.001 -0.0185 0.3914 0.4706 24307TIP3 H129495 6.099 8.073 10.036 0.5394 -0.6521 -0.2566 24307TIP3 H229496 5.986 8.132 9.954 1.3569 0.1124 -0.8450 24308TIP3 OH229497 3.190 4.641 0.971 0.1981 -0.3314 -0.3784 24308TIP3 H129498 3.209 4.731 0.947 2.1435 -0.5845 -0.0090 24308TIP3 H229499 3.146 4.604 0.895 1.5484 0.2831 -1.4955 24309TIP3 OH229500 5.633 3.310 12.808 -0.3468 0.2281 -0.6067 24309TIP3 H129501 5.667 3.262 12.733 -1.1490 0.1682 -0.9434 24309TIP3 H229502 5.564 3.366 12.772 0.7135 1.8387 -0.2718 24310TIP3 OH229503 3.601 10.555 3.373 0.1492 -0.2782 -0.3493 24310TIP3 H129504 3.588 10.650 3.369 -0.3614 -0.3717 -1.6376 24310TIP3 H229505 3.587 10.532 3.465 1.2399 1.0071 0.1670 24311TIP3 OH229506 7.711 6.812 3.036 -0.2901 -0.0370 0.4120 24311TIP3 H129507 7.647 6.805 3.107 -0.3415 -0.6953 0.3088 24311TIP3 H229508 7.694 6.898 2.996 1.1286 1.3126 2.5011 24312TIP3 OH229509 4.414 2.636 1.983 -0.0639 -0.1098 0.4987 24312TIP3 H129510 4.427 2.542 1.966 -0.1631 -0.4283 2.0013 24312TIP3 H229511 4.502 2.671 1.995 0.0282 0.1934 -0.9786 24313TIP3 OH229512 11.526 1.882 1.129 0.1105 -0.2986 -0.3939 24313TIP3 H129513 11.556 1.848 1.045 1.5807 1.4232 -0.6339 24313TIP3 H229514 11.446 1.929 1.109 1.5017 1.8419 -1.2876 24314TIP3 OH229515 1.893 1.211 2.941 0.0915 0.4135 0.2435 24314TIP3 H129516 1.846 1.281 2.985 -0.3543 -0.6044 1.4388 24314TIP3 H229517 1.964 1.188 3.001 0.3529 -0.0206 -0.2187 24315TIP3 OH229518 9.265 9.858 2.377 -0.7488 -0.2203 0.3770 24315TIP3 H129519 9.191 9.797 2.382 0.2512 -1.5347 -0.3128 24315TIP3 H229520 9.293 9.868 2.468 -0.4847 -1.3649 0.4321 24316TIP3 OH229521 2.358 0.430 12.823 0.2292 0.1274 0.4563 24316TIP3 H129522 2.396 0.363 12.880 -0.0990 0.9756 1.7193 24316TIP3 H229523 2.432 0.464 12.773 0.8578 0.5985 1.6757 24317TIP3 OH229524 0.465 5.632 10.139 0.2423 0.7719 0.0844 24317TIP3 H129525 0.499 5.550 10.176 1.1941 1.0502 -0.1517 24317TIP3 H229526 0.370 5.623 10.146 0.2770 -0.7733 -0.8212 24318TIP3 OH229527 7.255 2.722 10.239 0.2109 -0.0459 -0.4887 24318TIP3 H129528 7.171 2.744 10.198 0.2677 -0.2979 -0.7412 24318TIP3 H229529 7.232 2.686 10.325 0.0845 0.3516 -0.3523 24319TIP3 OH229530 1.415 1.935 4.748 0.7714 -0.4440 0.1805 24319TIP3 H129531 1.490 1.982 4.713 0.2295 0.7416 0.5880 24319TIP3 H229532 1.379 1.992 4.815 0.6649 -1.8494 1.3880 24320TIP3 OH229533 2.064 0.031 8.132 -0.2902 -0.7705 -0.0044 24320TIP3 H129534 2.095 0.112 8.091 -0.2014 -0.5541 0.4746 24320TIP3 H229535 2.063 0.052 8.226 -1.5403 -0.8766 0.0275 24321TIP3 OH229536 5.862 6.560 3.338 -0.2466 0.2351 -0.0976 24321TIP3 H129537 5.768 6.539 3.341 -0.0445 -1.2499 -2.1833 24321TIP3 H229538 5.869 6.630 3.273 0.2434 -0.9042 -1.3117 24322TIP3 OH229539 11.054 11.163 11.751 -0.6159 -0.3314 -0.7089 24322TIP3 H129540 11.040 11.201 11.665 2.0481 0.7250 -0.7756 24322TIP3 H229541 11.054 11.238 11.811 2.9174 -0.2316 -0.6077 24323TIP3 OH229542 10.405 11.504 12.332 -0.0740 0.2372 -0.9354 24323TIP3 H129543 10.498 11.506 12.311 0.0405 -0.9555 -0.5951 24323TIP3 H229544 10.398 11.451 12.411 -1.0065 0.6096 -0.7488 24324TIP3 OH229545 6.441 9.628 4.645 -0.0187 0.2761 0.7087 24324TIP3 H129546 6.379 9.672 4.703 1.4410 1.1878 1.6471 24324TIP3 H229547 6.433 9.674 4.561 -1.3166 -0.2999 0.4924 24325TIP3 OH229548 2.404 7.181 10.745 -0.1463 -0.0834 0.2763 24325TIP3 H129549 2.486 7.212 10.706 -0.4124 0.4104 0.1042 24325TIP3 H229550 2.352 7.260 10.759 -0.7386 -0.4247 0.0550 24326TIP3 OH229551 1.999 1.461 10.801 -0.0080 0.4816 -0.0371 24326TIP3 H129552 2.077 1.480 10.749 2.1881 -1.7336 2.1147 24326TIP3 H229553 2.026 1.477 10.891 -3.1069 2.5325 0.6869 24327TIP3 OH229554 7.107 3.584 1.406 -0.2569 0.1418 0.1045 24327TIP3 H129555 7.144 3.669 1.381 0.5635 1.1155 3.8550 24327TIP3 H229556 7.034 3.606 1.463 -1.2871 -1.7472 -0.3973 24328TIP3 OH229557 7.622 3.270 3.702 -0.4646 -0.3933 0.0060 24328TIP3 H129558 7.660 3.222 3.776 -1.5949 -0.0504 0.8301 24328TIP3 H229559 7.571 3.204 3.654 -0.6836 -0.3729 0.2073 24329TIP3 OH229560 7.088 11.636 1.365 -0.1058 -0.1286 0.2753 24329TIP3 H129561 7.063 11.652 1.456 -1.8153 -0.0049 -0.1793 24329TIP3 H229562 7.026 11.569 1.336 0.1547 0.1365 -0.9175 24330TIP3 OH229563 4.010 0.084 11.120 0.3829 -0.1828 -0.1159 24330TIP3 H129564 3.979 0.127 11.200 1.9254 -2.5298 1.8922 24330TIP3 H229565 3.930 0.060 11.073 -0.6503 -0.3814 1.6605 24331TIP3 OH229566 7.231 10.098 0.874 -0.6180 0.2014 0.3831 24331TIP3 H129567 7.284 10.178 0.871 -0.8500 0.3836 0.8888 24331TIP3 H229568 7.211 10.087 0.967 -1.1188 -0.0905 0.2429 24332TIP3 OH229569 1.759 2.588 11.356 0.2053 -0.2426 0.1837 24332TIP3 H129570 1.705 2.535 11.414 -0.5308 1.1477 0.8131 24332TIP3 H229571 1.835 2.613 11.409 1.1677 -1.6316 -0.4888 24333TIP3 OH229572 8.534 6.089 10.930 0.0878 -0.5362 0.2539 24333TIP3 H129573 8.590 6.138 10.990 1.9324 0.4598 -2.0847 24333TIP3 H229574 8.462 6.148 10.910 0.5080 -0.0903 0.0346 24334TIP3 OH229575 9.805 9.073 3.386 -0.9552 -0.5578 0.1718 24334TIP3 H129576 9.807 9.055 3.292 -0.1142 0.9407 -0.1200 24334TIP3 H229577 9.851 9.156 3.396 -2.3182 0.0573 1.7466 24335TIP3 OH229578 6.752 1.651 3.156 -0.0713 0.0113 0.0560 24335TIP3 H129579 6.697 1.672 3.081 0.0246 -0.3925 -0.1333 24335TIP3 H229580 6.831 1.703 3.144 0.7323 -1.3912 -1.1130 24336TIP3 OH229581 2.591 11.352 1.896 0.0281 0.0378 -0.0795 24336TIP3 H129582 2.598 11.403 1.977 0.5140 -0.8650 0.4577 24336TIP3 H229583 2.670 11.299 1.894 -1.5130 -2.4686 0.6032 24337TIP3 OH229584 4.468 11.476 3.065 -0.1672 -0.4142 0.2792 24337TIP3 H129585 4.492 11.568 3.059 1.4585 -0.7820 0.4384 24337TIP3 H229586 4.379 11.476 3.098 0.0014 1.0914 0.8140 24338TIP3 OH229587 10.979 10.460 2.395 0.3544 -0.3970 -0.1415 24338TIP3 H129588 11.070 10.461 2.368 0.2776 0.9441 -0.4234 24338TIP3 H229589 10.971 10.384 2.452 2.0729 0.4916 1.3571 24339TIP3 OH229590 4.551 10.452 1.360 0.3704 0.4094 -0.0914 24339TIP3 H129591 4.526 10.437 1.269 -0.5861 1.4967 -0.0230 24339TIP3 H229592 4.626 10.394 1.374 2.5536 2.3889 -2.5001 24340TIP3 OH229593 5.697 1.508 3.368 0.0337 -0.6169 0.0077 24340TIP3 H129594 5.720 1.566 3.296 0.4053 -0.0820 0.5528 24340TIP3 H229595 5.753 1.431 3.354 -0.4960 -0.8815 -0.7407 24341TIP3 OH229596 11.281 4.208 12.715 -0.0957 -0.2984 -0.1812 24341TIP3 H129597 11.340 4.133 12.708 0.8852 0.4153 0.1779 24341TIP3 H229598 11.205 4.183 12.662 -0.1272 -1.8311 0.5183 24342TIP3 OH229599 0.807 7.498 1.793 0.2786 0.1643 -0.2364 24342TIP3 H129600 0.868 7.489 1.866 -0.3959 -0.5457 0.2640 24342TIP3 H229601 0.862 7.503 1.715 0.9779 -0.2171 0.2233 24343TIP3 OH229602 10.341 6.671 0.345 -0.6940 -0.6712 0.2227 24343TIP3 H129603 10.278 6.646 0.412 -0.8430 1.3383 0.8798 24343TIP3 H229604 10.291 6.725 0.284 0.3560 1.0535 0.8142 24344TIP3 OH229605 5.364 9.428 9.886 0.3757 -0.0943 -0.6223 24344TIP3 H129606 5.288 9.458 9.835 1.3303 2.2901 -0.7774 24344TIP3 H229607 5.430 9.409 9.820 0.4650 -0.5024 -0.4132 24345TIP3 OH229608 5.484 2.691 4.994 -0.1605 0.2287 -0.0461 24345TIP3 H129609 5.573 2.726 5.005 -0.8878 2.5731 -0.9561 24345TIP3 H229610 5.495 2.616 4.936 1.2327 0.4881 -0.1509 24346TIP3 OH229611 7.648 9.078 12.655 -0.2606 0.5395 -0.2632 24346TIP3 H129612 7.617 9.020 12.585 -1.7082 -0.1069 0.8390 24346TIP3 H229613 7.611 9.039 12.735 1.9426 0.8377 0.9575 24347TIP3 OH229614 3.761 4.327 1.432 0.0859 -0.1998 -0.3497 24347TIP3 H129615 3.814 4.404 1.411 -0.7568 1.1953 2.1496 24347TIP3 H229616 3.798 4.293 1.513 -0.3209 -1.7352 -0.7690 24348TIP3 OH229617 6.320 1.652 10.137 0.1269 0.0435 0.1049 24348TIP3 H129618 6.411 1.625 10.149 0.7279 2.3158 1.2129 24348TIP3 H229619 6.316 1.683 10.047 0.7129 0.7006 0.2894 24349TIP3 OH229620 0.135 8.668 11.465 0.3286 0.3118 0.0950 24349TIP3 H129621 0.150 8.677 11.371 -0.2102 0.2160 -0.0060 24349TIP3 H229622 0.219 8.690 11.505 -0.0219 2.6481 -0.2748 24350TIP3 OH229623 1.392 11.098 4.036 0.2565 0.5705 0.0384 24350TIP3 H129624 1.343 11.017 4.022 1.0099 0.0473 0.3802 24350TIP3 H229625 1.326 11.162 4.061 -0.4263 0.2183 -0.8358 24351TIP3 OH229626 1.556 2.101 10.995 0.2404 -0.3483 0.5602 24351TIP3 H129627 1.535 2.194 10.985 -1.4623 -0.7776 -0.0956 24351TIP3 H229628 1.546 2.084 11.089 -2.3393 -0.4822 0.3248 24352TIP3 OH229629 1.195 6.411 11.134 0.0727 -0.8023 -0.2723 24352TIP3 H129630 1.277 6.409 11.084 -0.2544 -1.4430 -0.8012 24352TIP3 H229631 1.127 6.410 11.067 -0.3745 -0.6790 0.1750 24353TIP3 OH229632 2.392 2.493 2.401 -0.4768 0.4412 -0.4813 24353TIP3 H129633 2.444 2.559 2.356 2.1603 0.2227 1.9549 24353TIP3 H229634 2.385 2.421 2.338 1.5946 0.7811 -1.1755 24354TIP3 OH229635 6.872 0.866 9.504 0.0165 -0.3301 0.0170 24354TIP3 H129636 6.931 0.880 9.430 1.5867 -0.0569 1.2740 24354TIP3 H229637 6.785 0.857 9.464 0.7995 -0.0766 -1.8323 24355TIP3 OH229638 2.242 7.929 11.341 -0.0558 0.4479 0.6634 24355TIP3 H129639 2.175 7.976 11.291 1.8421 0.9337 -1.5359 24355TIP3 H229640 2.281 7.995 11.397 1.2019 1.1120 -0.9255 24356TIP3 OH229641 11.102 1.897 9.892 -0.0406 -0.0859 -0.1365 24356TIP3 H129642 11.089 1.939 9.977 -0.6417 -0.2516 -0.1465 24356TIP3 H229643 11.031 1.931 9.837 -0.6172 -1.2076 -0.1097 24357TIP3 OH229644 5.437 8.064 1.575 0.5317 -0.3451 0.1774 24357TIP3 H129645 5.445 8.124 1.649 -1.9798 0.1700 0.1091 24357TIP3 H229646 5.459 8.117 1.498 1.7499 -0.5036 0.3943 24358TIP3 OH229647 4.627 5.606 0.915 0.4439 0.2437 0.6164 24358TIP3 H129648 4.715 5.577 0.938 0.7453 0.6952 0.0495 24358TIP3 H229649 4.616 5.580 0.823 -0.2274 -0.3077 0.8413 24359TIP3 OH229650 1.411 8.295 3.302 -0.5105 -0.3553 0.5989 24359TIP3 H129651 1.322 8.330 3.311 -0.2879 0.1788 0.7318 24359TIP3 H229652 1.400 8.215 3.250 -0.7930 0.9599 -1.4605 24360TIP3 OH229653 9.080 6.822 3.290 0.1546 -0.0937 0.1446 24360TIP3 H129654 9.090 6.865 3.204 1.5697 -1.0283 -0.1917 24360TIP3 H229655 9.169 6.795 3.314 -0.1231 0.6565 2.1993 24361TIP3 OH229656 5.647 10.473 12.528 -0.2295 0.1197 -0.2537 24361TIP3 H129657 5.607 10.472 12.441 -1.3837 3.0141 0.1273 24361TIP3 H229658 5.573 10.465 12.588 0.0294 2.3876 0.4460 24362TIP3 OH229659 11.415 11.405 10.147 -0.4369 0.1269 0.2192 24362TIP3 H129660 11.325 11.433 10.161 -0.6427 1.5785 -3.1647 24362TIP3 H229661 11.407 11.312 10.123 -0.7673 -0.2685 1.7232 24363TIP3 OH229662 1.568 5.423 11.389 0.7227 -0.0344 -0.3173 24363TIP3 H129663 1.501 5.358 11.370 0.9151 0.2227 -1.9813 24363TIP3 H229664 1.518 5.502 11.412 0.4495 0.0213 -1.0800 24364TIP3 OH229665 6.976 10.484 0.696 -0.7022 0.1780 -0.1088 24364TIP3 H129666 6.886 10.507 0.673 -0.9081 -1.0352 -0.5753 24364TIP3 H229667 6.997 10.409 0.641 -0.5830 -1.7574 2.4018 24365TIP3 OH229668 10.212 3.898 1.481 -0.2670 -0.6216 -0.2216 24365TIP3 H129669 10.178 3.854 1.403 -0.4835 -0.4929 -0.1990 24365TIP3 H229670 10.159 3.865 1.553 2.0703 -3.3591 0.4312 24366TIP3 OH229671 1.732 3.706 0.713 -0.8531 -0.3415 0.0305 24366TIP3 H129672 1.675 3.771 0.754 0.1661 0.6071 0.0134 24366TIP3 H229673 1.814 3.712 0.763 -0.5791 -1.2672 -0.2927 24367TIP3 OH229674 7.695 9.692 8.622 0.1751 -0.5185 0.2514 24367TIP3 H129675 7.763 9.667 8.685 0.6020 -0.5840 -0.2253 24367TIP3 H229676 7.740 9.752 8.562 -0.3917 0.0325 0.3767 24368TIP3 OH229677 5.359 5.307 3.674 -0.3669 0.8343 0.6202 24368TIP3 H129678 5.275 5.277 3.708 0.0536 0.2056 1.1346 24368TIP3 H229679 5.357 5.287 3.581 0.1689 -1.5017 1.0424 24369TIP3 OH229680 10.758 8.877 2.243 -0.3545 -0.0141 -0.3534 24369TIP3 H129681 10.743 8.963 2.283 -1.3067 0.0615 -0.8364 24369TIP3 H229682 10.730 8.815 2.310 -0.7510 0.0851 -0.4233 24370TIP3 OH229683 8.627 11.506 10.818 0.4907 0.3688 0.4579 24370TIP3 H129684 8.685 11.454 10.762 0.4319 1.6569 -0.8306 24370TIP3 H229685 8.657 11.596 10.807 -2.6468 1.3264 -1.4712 24371TIP3 OH229686 3.518 5.027 0.808 -0.1082 0.0247 0.2552 24371TIP3 H129687 3.460 5.082 0.755 0.3532 -0.1306 -0.4208 24371TIP3 H229688 3.558 4.967 0.746 1.2045 0.4947 0.5999 24372TIP3 OH229689 8.571 10.490 3.266 -0.5648 0.3191 -0.4843 24372TIP3 H129690 8.515 10.550 3.315 0.5026 1.3105 -0.4400 24372TIP3 H229691 8.546 10.403 3.296 0.7632 0.9101 2.6379 24373TIP3 OH229692 9.011 6.910 2.459 0.4722 -0.0625 0.1971 24373TIP3 H129693 9.008 6.817 2.435 0.7289 -0.2746 0.9350 24373TIP3 H229694 9.082 6.946 2.406 -0.6305 0.0663 -1.2193 24374TIP3 OH229695 11.520 2.114 2.029 -0.3381 -0.3793 0.0514 24374TIP3 H129696 11.594 2.071 1.986 -0.3277 0.4774 -0.8245 24374TIP3 H229697 11.494 2.183 1.969 -0.8230 0.3760 1.0919 24375TIP3 OH229698 0.961 11.771 2.617 -0.0984 0.2900 0.3718 24375TIP3 H129699 0.887 11.734 2.569 0.5124 -0.0861 -0.2855 24375TIP3 H229700 0.952 11.865 2.605 -2.1992 0.5258 2.8253 24376TIP3 OH229701 2.420 0.223 0.006 0.0130 0.1420 0.3645 24376TIP3 H129702 2.386 0.175 0.081 1.1773 -0.0603 0.7926 24376TIP3 H229703 2.363 0.300 -0.002 -0.2544 0.0507 1.3155 24377TIP3 OH229704 5.536 3.041 10.992 0.2770 0.0209 0.0958 24377TIP3 H129705 5.541 3.037 10.896 -1.9784 -0.8130 -0.0461 24377TIP3 H229706 5.445 3.061 11.010 0.5739 -0.2603 2.0957 24378TIP3 OH229707 0.216 4.376 3.937 0.5538 0.5553 -0.4625 24378TIP3 H129708 0.168 4.360 4.018 3.1333 -1.1719 0.8987 24378TIP3 H229709 0.163 4.335 3.869 -1.3652 1.4827 0.4197 24379TIP3 OH229710 8.999 0.797 2.062 -0.3483 -0.1621 0.7098 24379TIP3 H129711 9.043 0.787 2.146 -0.5720 -1.0199 0.7368 24379TIP3 H229712 9.050 0.863 2.015 -0.4309 0.6001 1.6529 24380TIP3 OH229713 11.179 0.299 4.572 0.0892 -0.4500 0.3696 24380TIP3 H129714 11.211 0.310 4.661 0.1427 -5.4658 1.2518 24380TIP3 H229715 11.085 0.317 4.577 0.2926 0.4649 1.0970 24381TIP3 OH229716 8.489 3.199 2.078 0.0045 0.6328 0.2107 24381TIP3 H129717 8.549 3.186 2.151 -0.4430 -0.0159 0.4733 24381TIP3 H229718 8.413 3.243 2.115 -0.5538 -0.3860 0.3073 24382TIP3 OH229719 5.174 0.702 9.305 -0.3609 -0.0696 -0.6115 24382TIP3 H129720 5.176 0.619 9.353 0.0336 -0.0380 -0.5708 24382TIP3 H229721 5.081 0.719 9.290 -0.4566 -0.3769 -0.3720 24383TIP3 OH229722 6.724 9.471 10.133 -0.0514 -0.0931 -0.3512 24383TIP3 H129723 6.795 9.535 10.132 -0.4559 0.3560 -1.0213 24383TIP3 H229724 6.647 9.519 10.161 0.2554 -1.0139 2.3755 24384TIP3 OH229725 8.223 11.679 3.035 -0.1981 0.0991 -0.2655 24384TIP3 H129726 8.248 11.727 2.956 1.2289 -1.5332 -0.8696 24384TIP3 H229727 8.303 11.676 3.087 -0.1558 -1.8083 -0.3760 24385TIP3 OH229728 9.416 10.402 8.740 0.4854 -0.2955 -0.5636 24385TIP3 H129729 9.431 10.337 8.671 -0.7749 -1.1694 -0.0521 24385TIP3 H229730 9.331 10.439 8.719 1.6147 2.0025 -1.4406 24386TIP3 OH229731 1.591 2.411 9.729 -0.3278 0.2178 0.3038 24386TIP3 H129732 1.547 2.496 9.729 1.1860 1.0347 0.5576 24386TIP3 H229733 1.552 2.364 9.803 -1.4393 0.5197 -0.0594 24387TIP3 OH229734 1.456 8.115 8.101 -0.4561 -0.0583 0.5458 24387TIP3 H129735 1.393 8.085 8.036 -1.5701 1.5618 0.8324 24387TIP3 H229736 1.449 8.051 8.172 -1.9039 0.1888 0.6492 24388TIP3 OH229737 9.425 7.850 8.822 -0.4974 0.5518 0.4484 24388TIP3 H129738 9.366 7.781 8.853 0.1515 -0.1908 0.0762 24388TIP3 H229739 9.393 7.871 8.735 0.2658 -0.4452 -0.0916 24389TIP3 OH229740 5.532 1.255 3.794 -0.2055 0.3149 -0.1895 24389TIP3 H129741 5.518 1.304 3.713 -1.6844 2.4289 1.2475 24389TIP3 H229742 5.448 1.259 3.839 0.9165 0.3073 2.0177 24390TIP3 OH229743 6.024 11.666 11.889 -0.1685 0.0952 -0.1567 24390TIP3 H129744 6.012 11.599 11.956 2.9899 1.5697 2.1841 24390TIP3 H229745 5.969 11.739 11.918 -0.7683 -0.1548 -0.6441 24391TIP3 OH229746 0.475 3.045 12.122 0.5581 -0.0850 -0.3104 24391TIP3 H129747 0.385 3.026 12.095 0.6044 -0.3841 -0.2521 24391TIP3 H229748 0.489 2.990 12.199 0.4684 0.6720 0.2550 24392TIP3 OH229749 2.598 3.076 12.090 -0.3769 -0.2730 -0.1200 24392TIP3 H129750 2.528 3.141 12.089 -0.6794 -0.6042 -0.7577 24392TIP3 H229751 2.631 3.075 12.000 1.6319 1.1529 0.5414 24393TIP3 OH229752 10.087 0.548 10.327 -0.1028 0.5001 -0.0652 24393TIP3 H129753 10.134 0.508 10.254 -2.3942 -3.6561 0.4598 24393TIP3 H229754 10.149 0.545 10.400 0.9866 1.4326 -0.8937 24394TIP3 OH229755 7.744 2.118 10.239 -0.0520 -0.1365 -0.0431 24394TIP3 H129756 7.730 2.145 10.148 1.8143 0.5611 -0.1662 24394TIP3 H229757 7.836 2.093 10.243 -0.1895 -0.4973 1.5737 24395TIP3 OH229758 6.900 5.905 2.351 -0.0877 -0.7692 0.3422 24395TIP3 H129759 6.834 5.922 2.418 -1.0715 1.0057 -0.9979 24395TIP3 H229760 6.950 5.986 2.345 1.3390 -1.6167 0.3519 24396TIP3 OH229761 10.021 0.884 8.796 -0.1179 0.4266 0.3188 24396TIP3 H129762 9.963 0.921 8.862 -0.5964 -0.5601 0.4670 24396TIP3 H229763 10.019 0.790 8.812 -0.0579 0.1916 -0.9646 24397TIP3 OH229764 11.343 6.466 9.650 -0.0461 -0.2471 -0.1930 24397TIP3 H129765 11.249 6.453 9.634 -0.1193 0.3231 -0.2543 24397TIP3 H229766 11.369 6.533 9.587 0.1001 0.6090 0.7558 24398TIP3 OH229767 4.055 7.314 2.786 0.6053 0.1415 -0.1487 24398TIP3 H129768 3.984 7.259 2.754 -1.7831 2.1178 1.4020 24398TIP3 H229769 4.089 7.357 2.707 0.0925 -0.8097 -0.9164 24399TIP3 OH229770 2.588 5.163 10.441 -0.0901 0.0244 0.4523 24399TIP3 H129771 2.583 5.129 10.531 -0.5353 -1.5063 -0.1150 24399TIP3 H229772 2.653 5.233 10.445 -0.0608 -0.0617 1.9504 24400TIP3 OH229773 8.162 5.539 2.150 -0.5923 0.8692 0.1976 24400TIP3 H129774 8.110 5.484 2.208 -1.4540 0.9563 -0.4656 24400TIP3 H229775 8.195 5.479 2.083 -1.0368 1.0510 -0.1896 24401TIP3 OH229776 0.179 7.529 0.577 0.9576 -0.5433 0.8838 24401TIP3 H129777 0.135 7.514 0.661 -0.0661 -0.1578 0.4224 24401TIP3 H229778 0.156 7.618 0.553 1.1388 -0.6918 0.1269 24402TIP3 OH229779 5.651 6.190 1.408 -0.0925 0.0056 -0.2136 24402TIP3 H129780 5.628 6.280 1.385 1.0137 0.6794 1.2174 24402TIP3 H229781 5.744 6.183 1.390 -0.2698 -1.0609 -0.8453 24403TIP3 OH229782 3.690 1.070 10.423 -0.7389 -0.4370 0.1364 24403TIP3 H129783 3.644 1.136 10.474 0.9736 1.3391 -0.5002 24403TIP3 H229784 3.780 1.071 10.457 -0.8949 -3.3715 0.9480 24404TIP3 OH229785 2.726 4.788 10.653 0.4761 -0.4123 0.1113 24404TIP3 H129786 2.719 4.812 10.560 -0.9540 0.0298 0.3055 24404TIP3 H229787 2.667 4.713 10.662 -0.5866 0.4759 0.9378 24405TIP3 OH229788 10.750 11.200 11.170 -0.0645 0.2878 0.3294 24405TIP3 H129789 10.827 11.252 11.196 -0.5500 0.8564 0.6433 24405TIP3 H229790 10.751 11.125 11.229 0.3274 0.2188 0.2428 24406TIP3 OH229791 10.639 9.636 8.005 0.4913 0.4473 -0.1710 24406TIP3 H129792 10.609 9.714 8.051 1.0126 0.8697 -0.5336 24406TIP3 H229793 10.686 9.669 7.929 -0.2430 -0.2350 -0.9424 24407TIP3 OH229794 7.665 11.159 3.368 -0.0308 -0.5109 -0.2687 24407TIP3 H129795 7.642 11.229 3.429 2.2197 1.6149 -1.6406 24407TIP3 H229796 7.640 11.194 3.282 0.4249 -1.7401 -0.9169 24408TIP3 OH229797 7.175 9.580 11.688 0.4301 0.3615 0.0804 24408TIP3 H129798 7.134 9.665 11.674 0.2663 0.0940 -1.1553 24408TIP3 H229799 7.114 9.517 11.650 0.4214 -0.3517 1.2185 24409TIP3 OH229800 4.004 9.568 4.371 0.4999 0.3390 -0.0536 24409TIP3 H129801 4.024 9.596 4.461 0.0836 -2.6711 1.1159 24409TIP3 H229802 4.036 9.478 4.368 2.8234 1.0996 -3.8056 24410TIP3 OH229803 10.070 6.069 1.758 -0.4426 -0.0531 -0.9465 24410TIP3 H129804 10.003 6.008 1.788 1.4252 -1.1517 1.3471 24410TIP3 H229805 10.129 6.016 1.705 -0.2761 0.4251 -1.2477 24411TIP3 OH229806 7.213 1.129 3.491 0.4248 0.0630 -0.0332 24411TIP3 H129807 7.177 1.041 3.498 0.2654 0.2537 2.3099 24411TIP3 H229808 7.136 1.187 3.491 0.5534 0.2497 -0.9241 24412TIP3 OH229809 6.102 3.392 10.095 -0.2582 0.3490 0.3510 24412TIP3 H129810 6.134 3.313 10.139 -2.6122 -1.6831 -1.3237 24412TIP3 H229811 6.134 3.385 10.005 1.9940 2.9570 0.7857 24413TIP3 OH229812 5.981 1.207 4.194 0.3793 0.4718 -0.0378 24413TIP3 H129813 6.060 1.241 4.235 -0.4441 4.4436 -1.2724 24413TIP3 H229814 5.911 1.229 4.255 -0.1855 0.8004 -0.7857 24414TIP3 OH229815 5.208 9.568 9.696 0.1726 -0.3390 0.5230 24414TIP3 H129816 5.207 9.545 9.603 -3.0851 -1.9540 0.7922 24414TIP3 H229817 5.204 9.664 9.696 -0.3826 -0.3198 -1.0351 24415TIP3 OH229818 4.162 2.240 0.677 -0.2122 0.0101 0.3327 24415TIP3 H129819 4.150 2.229 0.583 0.6429 2.5873 -0.1493 24415TIP3 H229820 4.255 2.261 0.687 -0.2559 -0.3639 1.8005 24416TIP3 OH229821 3.322 9.707 2.231 -0.1316 0.0034 -0.5040 24416TIP3 H129822 3.324 9.798 2.263 0.2978 -0.7041 1.6797 24416TIP3 H229823 3.410 9.674 2.249 -0.7882 -1.3455 0.4337 24417TIP3 OH229824 7.726 3.175 3.930 -0.2844 -0.6369 -0.0120 24417TIP3 H129825 7.802 3.205 3.980 1.4516 -3.2191 -0.8687 24417TIP3 H229826 7.661 3.153 3.996 0.8326 -1.1077 0.9719 24418TIP3 OH229827 6.016 1.662 11.992 0.3323 0.3410 -0.3532 24418TIP3 H129828 6.093 1.709 12.023 0.0174 -0.0891 1.2333 24418TIP3 H229829 6.049 1.578 11.961 0.4983 -0.0133 0.7222 24419TIP3 OH229830 9.259 4.178 10.451 0.0504 0.7761 -0.2381 24419TIP3 H129831 9.309 4.248 10.409 -1.0866 0.1796 -2.7685 24419TIP3 H229832 9.320 4.105 10.456 0.0762 0.6869 -1.4341 24420TIP3 OH229833 6.007 3.627 11.007 -0.3979 0.7537 -0.1933 24420TIP3 H129834 6.028 3.587 11.092 -0.6431 -0.2275 -0.5766 24420TIP3 H229835 6.081 3.685 10.989 -1.0816 2.1711 1.4034 24421TIP3 OH229836 4.575 11.727 10.634 -0.2453 -0.0508 0.1839 24421TIP3 H129837 4.662 11.761 10.610 0.1035 -0.1877 1.1876 24421TIP3 H229838 4.514 11.783 10.587 0.3880 -0.8477 -1.7055 24422TIP3 OH229839 10.731 6.216 9.436 0.0083 -0.4447 -0.0609 24422TIP3 H129840 10.757 6.273 9.364 1.9266 0.2460 1.1084 24422TIP3 H229841 10.636 6.225 9.441 0.0538 1.0039 -1.2436 24423TIP3 OH229842 10.575 -0.012 12.230 -0.0825 -0.1083 -0.1527 24423TIP3 H129843 10.493 0.008 12.183 -1.0344 -1.1396 0.9911 24423TIP3 H229844 10.593 0.067 12.281 -1.3571 -0.4676 0.9152 24424TIP3 OH229845 2.287 10.311 3.275 -0.8209 -0.3190 -0.3595 24424TIP3 H129846 2.261 10.402 3.287 0.3356 0.1962 -1.5113 24424TIP3 H229847 2.310 10.281 3.363 0.0316 0.9239 -0.1232 24425TIP3 OH229848 11.323 3.935 11.085 -0.2992 0.1732 -0.5662 24425TIP3 H129849 11.361 3.848 11.098 -0.0791 0.3034 -0.3066 24425TIP3 H229850 11.267 3.926 11.008 0.1307 -0.0698 -0.8572 24426TIP3 OH229851 10.400 10.177 2.979 0.2826 0.3101 -0.0705 24426TIP3 H129852 10.446 10.160 3.061 -0.8981 -2.6061 0.0993 24426TIP3 H229853 10.468 10.211 2.921 2.1751 -1.6063 0.8642 24427TIP3 OH229854 9.355 2.877 9.478 -0.1338 -0.3469 0.1853 24427TIP3 H129855 9.351 2.961 9.524 -0.7187 -0.3974 0.2229 24427TIP3 H229856 9.379 2.814 9.546 -2.3092 -0.6490 0.7383 24428TIP3 OH229857 9.755 0.571 4.120 -0.0984 0.4596 0.1099 24428TIP3 H129858 9.838 0.615 4.140 0.0869 -0.2913 1.0883 24428TIP3 H229859 9.703 0.637 4.075 0.6909 1.2333 0.2960 24429TIP3 OH229860 10.155 3.847 9.980 -0.4166 0.4046 0.4625 24429TIP3 H129861 10.192 3.853 9.892 0.2428 -2.0545 0.5238 24429TIP3 H229862 10.231 3.840 10.038 -0.8235 2.4226 1.3376 24430TIP3 OH229863 11.587 4.596 2.549 -0.0800 0.1596 0.2427 24430TIP3 H129864 11.559 4.683 2.522 -0.0363 0.4476 1.0776 24430TIP3 H229865 11.555 4.537 2.481 -0.2192 0.8165 -0.2624 24431TIP3 OH229866 5.576 5.892 11.566 -0.0702 -0.1940 -0.1918 24431TIP3 H129867 5.636 5.862 11.635 0.0776 -1.2522 -0.7709 24431TIP3 H229868 5.520 5.956 11.610 -0.0898 -0.9726 0.9669 24432TIP3 OH229869 0.111 2.682 12.897 0.1318 -0.1370 -0.0226 24432TIP3 H129870 0.099 2.713 12.807 -0.2447 -1.0598 -0.3097 24432TIP3 H229871 0.081 2.754 12.952 -1.7805 -0.3980 -0.6677 24433TIP3 OH229872 7.509 0.317 10.020 -0.1261 -0.0457 -0.1094 24433TIP3 H129873 7.604 0.305 10.025 0.4577 3.2723 -0.9912 24433TIP3 H229874 7.485 0.354 10.105 -0.0898 1.7804 -0.8555 24434TIP3 OH229875 7.485 9.070 4.323 -0.1127 -0.2659 -0.0305 24434TIP3 H129876 7.513 8.979 4.330 -0.5462 -0.5148 -1.2600 24434TIP3 H229877 7.452 9.078 4.233 0.0186 1.1271 0.0241 24435TIP3 OH229878 6.262 2.037 11.238 0.3410 0.2007 -0.2882 24435TIP3 H129879 6.275 2.079 11.153 2.3836 1.5553 0.6325 24435TIP3 H229880 6.207 2.098 11.287 -0.4226 -0.3493 -0.4375 24436TIP3 OH229881 6.687 6.044 3.776 -0.6653 -0.4198 -0.5113 24436TIP3 H129882 6.644 5.965 3.744 -0.3873 -0.3345 -1.1020 24436TIP3 H229883 6.778 6.017 3.792 -0.7079 -0.3619 -0.1741 24437TIP3 OH229884 2.501 8.749 2.848 0.0244 0.0302 0.6851 24437TIP3 H129885 2.489 8.755 2.943 -3.0594 0.5076 0.3702 24437TIP3 H229886 2.455 8.825 2.813 -0.5311 -1.1130 -1.2486 24438TIP3 OH229887 10.972 8.794 2.081 0.4879 0.4307 0.5276 24438TIP3 H129888 10.931 8.769 1.998 1.5276 1.0505 -0.2064 24438TIP3 H229889 10.902 8.789 2.146 -0.0700 -1.2339 -0.1597 24439TIP3 OH229890 3.342 1.574 3.650 -0.3670 -0.9025 0.0040 24439TIP3 H129891 3.282 1.638 3.687 -1.2229 -0.6812 -1.6715 24439TIP3 H229892 3.322 1.574 3.557 2.1211 -0.9307 -0.6148 24440TIP3 OH229893 1.754 5.303 11.591 0.2828 -0.0761 -0.2472 24440TIP3 H129894 1.735 5.213 11.565 -2.2118 -0.1136 1.4664 24440TIP3 H229895 1.696 5.357 11.536 1.1153 0.4684 -0.6284 24441TIP3 OH229896 1.263 10.803 11.341 -0.3209 -0.4886 -0.7547 24441TIP3 H129897 1.173 10.804 11.375 0.4741 -1.1358 1.5131 24441TIP3 H229898 1.259 10.742 11.267 -1.8892 0.0751 -1.1846 24442TIP3 OH229899 11.726 2.622 11.579 -0.7069 0.0079 0.0286 24442TIP3 H129900 11.768 2.689 11.524 -2.2405 0.5932 -0.4657 24442TIP3 H229901 11.674 2.673 11.642 0.5244 -0.6655 1.6670 24443TIP3 OH229902 6.923 7.015 4.807 0.1848 0.3296 -0.3897 24443TIP3 H129903 6.976 6.945 4.771 0.5238 -0.0472 0.7865 24443TIP3 H229904 6.986 7.073 4.851 -0.2974 0.2044 0.4937 24444TIP3 OH229905 11.167 5.499 8.457 -0.0947 0.2917 0.0849 24444TIP3 H129906 11.223 5.426 8.486 -0.2305 0.2335 0.2014 24444TIP3 H229907 11.227 5.559 8.413 0.3367 1.0134 1.6166 24445TIP3 OH229908 6.866 2.048 1.374 0.4194 -0.1530 -0.1376 24445TIP3 H129909 6.952 2.011 1.356 0.7006 -0.2387 1.2371 24445TIP3 H229910 6.836 2.081 1.290 1.8235 -0.0720 -0.6377 24446TIP3 OH229911 8.583 9.119 12.991 0.4487 0.5830 0.1503 24446TIP3 H129912 8.510 9.138 13.051 -0.5654 -2.1088 -0.0776 24446TIP3 H229913 8.596 9.025 13.000 0.0291 -0.0719 -4.0784 24447TIP3 OH229914 6.405 10.610 11.112 0.3119 -0.2659 0.4133 24447TIP3 H129915 6.335 10.547 11.097 0.1591 -0.0497 0.2127 24447TIP3 H229916 6.392 10.640 11.202 0.3812 -0.5183 0.5055 24448TIP3 OH229917 1.495 9.893 4.357 -0.2001 -0.1864 0.9133 24448TIP3 H129918 1.434 9.828 4.322 0.2967 -1.5722 2.4738 24448TIP3 H229919 1.547 9.844 4.421 0.4682 1.6862 1.8618 24449TIP3 OH229920 9.030 4.007 10.425 -0.5360 -0.1286 0.2557 24449TIP3 H129921 9.013 3.972 10.512 0.8645 0.6420 0.8771 24449TIP3 H229922 9.102 4.069 10.438 0.2236 -0.5594 -1.5589 24450TIP3 OH229923 0.314 4.423 13.036 0.0238 -0.4013 -0.0723 24450TIP3 H129924 0.247 4.439 12.970 -1.1013 0.0719 1.1475 24450TIP3 H229925 0.383 4.486 13.015 0.1360 -0.9325 -1.3735 24451TIP3 OH229926 8.958 8.469 10.774 0.1196 0.1399 0.4108 24451TIP3 H129927 8.994 8.558 10.767 0.7881 -0.1951 -0.5569 24451TIP3 H229928 8.886 8.478 10.837 0.5309 1.2521 0.7579 24452TIP3 OH229929 6.376 8.458 10.602 0.0036 -0.4715 0.7654 24452TIP3 H129930 6.434 8.394 10.642 -0.6453 -1.5642 -0.0104 24452TIP3 H229931 6.338 8.413 10.526 -0.8007 0.6747 0.4569 24453TIP3 OH229932 1.404 9.681 1.753 -0.5870 -0.1184 0.1678 24453TIP3 H129933 1.400 9.746 1.823 -0.6534 -0.6807 0.6805 24453TIP3 H229934 1.356 9.606 1.785 -2.4300 0.3556 -1.2902 24454TIP3 OH229935 6.991 6.676 2.575 -0.0525 0.2373 -0.2511 24454TIP3 H129936 6.914 6.704 2.526 -0.1238 -1.4913 -1.2186 24454TIP3 H229937 6.973 6.701 2.665 -1.6231 0.1280 -0.5080 24455TIP3 OH229938 5.968 4.979 10.986 -0.3776 0.2723 0.2523 24455TIP3 H129939 6.052 5.019 11.005 -0.2874 0.2750 -0.1452 24455TIP3 H229940 5.909 5.053 10.970 -1.0458 0.3887 2.8012 24456TIP3 OH229941 2.957 1.264 1.403 0.1793 -0.2975 0.2383 24456TIP3 H129942 2.887 1.251 1.339 0.5345 -3.1905 0.2864 24456TIP3 H229943 2.996 1.177 1.413 0.0225 -0.0458 4.5657 24457TIP3 OH229944 1.561 10.175 0.234 0.5321 -0.7594 0.5430 24457TIP3 H129945 1.472 10.158 0.204 0.8221 -0.9883 -0.2297 24457TIP3 H229946 1.615 10.161 0.156 1.0419 1.4472 0.4399 24458TIP3 OH229947 9.060 1.481 2.318 0.3782 0.0542 0.4811 24458TIP3 H129948 9.029 1.508 2.404 1.8226 -1.9985 1.7160 24458TIP3 H229949 8.981 1.451 2.273 -0.4318 1.3975 0.9413 24459TIP3 OH229950 5.674 7.158 9.907 -0.0112 -0.0213 -0.7988 24459TIP3 H129951 5.669 7.251 9.927 -0.6527 -0.1539 -0.2770 24459TIP3 H229952 5.766 7.142 9.885 -0.0752 0.9138 -1.8482 24460TIP3 OH229953 9.366 7.769 1.879 0.0825 -0.1256 0.1281 24460TIP3 H129954 9.298 7.750 1.815 -0.4900 1.0463 0.3739 24460TIP3 H229955 9.318 7.790 1.959 0.7780 -1.0251 0.8008 24461TIP3 OH229956 6.037 9.320 0.585 0.9370 0.3451 -0.1238 24461TIP3 H129957 6.111 9.259 0.582 -0.1023 -1.0506 1.1645 24461TIP3 H229958 6.069 9.398 0.540 3.3612 -0.0103 0.8203 24462TIP3 OH229959 0.307 6.595 12.319 0.0634 -0.5803 -0.2627 24462TIP3 H129960 0.263 6.596 12.404 -1.8430 1.0131 -1.1791 24462TIP3 H229961 0.277 6.675 12.276 0.6846 -1.5145 -2.5771 24463TIP3 OH229962 9.586 0.729 1.466 -0.4524 0.0240 -0.2564 24463TIP3 H129963 9.638 0.751 1.542 -1.0757 -1.4868 0.6582 24463TIP3 H229964 9.649 0.693 1.403 -0.2886 -1.5919 0.7558 24464TIP3 OH229965 4.839 5.249 4.445 -0.1569 0.2574 0.3854 24464TIP3 H129966 4.868 5.294 4.366 0.5051 -2.1652 -0.8697 24464TIP3 H229967 4.863 5.157 4.430 -1.3678 -0.5344 2.7774 24465TIP3 OH229968 9.966 1.722 10.740 -0.6332 0.0505 0.0559 24465TIP3 H129969 9.899 1.769 10.690 -1.4903 0.4702 1.5407 24465TIP3 H229970 9.917 1.670 10.803 0.4293 -0.0511 0.8171 24466TIP3 OH229971 2.889 2.365 3.510 0.6798 0.1985 0.4295 24466TIP3 H129972 2.890 2.275 3.542 -0.1915 -0.0380 -0.1918 24466TIP3 H229973 2.879 2.357 3.415 -1.4715 0.9736 0.5404 24467TIP3 OH229974 11.706 3.632 2.703 0.9514 0.4448 0.1129 24467TIP3 H129975 11.643 3.702 2.688 0.6595 -0.0061 -0.7825 24467TIP3 H229976 11.659 3.552 2.684 1.6739 0.0787 -0.1604 24468TIP3 OH229977 8.200 4.968 12.046 0.3114 -0.4407 0.4826 24468TIP3 H129978 8.164 4.902 11.986 -0.9590 1.4695 -0.9807 24468TIP3 H229979 8.268 5.012 11.994 0.0985 0.3784 0.8832 24469TIP3 OH229980 3.440 2.125 11.136 0.2557 0.0144 0.8302 24469TIP3 H129981 3.443 2.217 11.109 0.6929 0.1606 1.3620 24469TIP3 H229982 3.426 2.077 11.055 -0.0814 0.5561 0.5601 24470TIP3 OH229983 6.801 8.935 3.590 -0.3494 0.4770 0.4834 24470TIP3 H129984 6.879 8.942 3.535 -0.4320 1.6078 0.5051 24470TIP3 H229985 6.835 8.933 3.679 -0.2174 -1.3298 0.4373 24471TIP3 OH229986 1.138 0.672 11.351 -0.0174 0.6156 -0.7469 24471TIP3 H129987 1.118 0.591 11.305 -0.2463 0.6736 -0.7510 24471TIP3 H229988 1.105 0.741 11.293 -1.1378 0.6524 -0.0811 24472TIP3 OH229989 2.670 3.534 3.494 -0.0673 -0.2971 0.0665 24472TIP3 H129990 2.699 3.533 3.403 0.1989 -0.2739 0.1516 24472TIP3 H229991 2.671 3.627 3.518 0.1900 -0.3325 0.1969 24473TIP3 OH229992 2.745 1.363 2.831 -0.3317 0.1143 0.6049 24473TIP3 H129993 2.790 1.415 2.764 -2.1650 -0.7409 -1.4515 24473TIP3 H229994 2.813 1.308 2.869 0.7953 0.6395 -0.5674 24474TIP3 OH229995 4.273 10.608 10.775 0.3033 -0.8201 0.8347 24474TIP3 H129996 4.265 10.646 10.687 -0.3774 0.7878 1.5684 24474TIP3 H229997 4.265 10.513 10.760 1.0727 -0.6653 -0.9256 24475TIP3 OH229998 1.895 8.388 10.669 0.1458 -0.7730 -0.3442 24475TIP3 H129999 1.921 8.436 10.591 -3.5025 -0.7292 -1.7563 24475TIP3 H230000 1.836 8.448 10.716 -0.2694 -1.9479 0.6976 24476TIP3 OH230001 6.443 4.440 8.946 0.2428 0.3330 -0.5187 24476TIP3 H130002 6.445 4.429 8.850 1.2406 0.2623 -0.4930 24476TIP3 H230003 6.533 4.458 8.970 -0.2212 1.6609 0.2768 24477TIP3 OH230004 10.945 7.621 9.539 0.3925 -0.1337 0.0700 24477TIP3 H130005 11.025 7.587 9.578 0.0213 0.9271 1.8561 24477TIP3 H230006 10.932 7.706 9.580 -2.3101 -0.8169 0.8230 24478TIP3 OH230007 1.197 0.548 0.016 0.2511 -0.5558 -0.4122 24478TIP3 H130008 1.265 0.615 0.025 -0.3290 -0.2085 2.0508 24478TIP3 H230009 1.244 0.465 0.015 0.7924 -0.2513 -0.3901 24479TIP3 OH230010 6.099 9.546 5.108 0.1498 0.5775 -0.1049 24479TIP3 H130011 6.044 9.527 5.184 0.1801 0.7030 -0.0523 24479TIP3 H230012 6.176 9.589 5.144 1.2277 -1.3697 0.0693 24480TIP3 OH230013 7.822 9.415 3.344 0.1690 0.0324 0.0927 24480TIP3 H130014 7.886 9.449 3.408 -0.3855 2.0921 -0.3827 24480TIP3 H230015 7.753 9.377 3.398 1.3168 -1.4237 0.6256 24481TIP3 OH230016 6.723 6.670 3.142 -0.1147 0.1489 -0.2065 24481TIP3 H130017 6.707 6.732 3.212 0.0744 1.3787 -1.2250 24481TIP3 H230018 6.818 6.670 3.130 -0.1161 -0.3028 -0.2423 24482TIP3 OH230019 7.873 8.313 4.215 -0.6925 0.5385 -0.0715 24482TIP3 H130020 7.880 8.253 4.289 0.6076 1.1902 0.3766 24482TIP3 H230021 7.928 8.387 4.240 -3.7643 2.8802 0.2825 24483TIP3 OH230022 8.337 6.573 12.518 -0.2372 0.6871 0.0471 24483TIP3 H130023 8.419 6.526 12.501 -0.8872 0.1075 -1.7879 24483TIP3 H230024 8.346 6.656 12.471 -1.4950 -0.2978 -2.0744 24484TIP3 OH230025 10.759 4.310 9.803 -0.0581 -0.1956 -0.0275 24484TIP3 H130026 10.697 4.383 9.808 -0.6427 -0.7120 0.5462 24484TIP3 H230027 10.821 4.325 9.875 -0.3621 -0.4156 0.2863 24485TIP3 OH230028 10.330 0.107 12.174 -0.4533 0.0638 0.3112 24485TIP3 H130029 10.237 0.096 12.158 -0.0505 0.4930 -2.9484 24485TIP3 H230030 10.335 0.177 12.239 -2.3685 0.6833 -0.1530 24486TIP3 OH230031 11.233 4.825 2.869 -0.0973 -0.0435 0.0891 24486TIP3 H130032 11.250 4.822 2.964 -0.9333 -2.9941 0.2584 24486TIP3 H230033 11.147 4.866 2.861 0.5319 1.4008 0.4633 24487TIP3 OH230034 1.257 11.606 1.126 -0.0982 -0.0872 0.1402 24487TIP3 H130035 1.202 11.577 1.199 0.1695 -2.0287 -0.3792 24487TIP3 H230036 1.343 11.620 1.165 0.3179 -2.1632 0.0652 24488TIP3 OH230037 5.423 1.408 11.346 0.1219 -0.3386 -0.1942 24488TIP3 H130038 5.391 1.476 11.287 -0.1029 -0.5991 -0.3743 24488TIP3 H230039 5.500 1.447 11.387 -0.5182 0.3737 0.3868 24489TIP3 OH230040 6.638 0.848 9.379 0.3729 0.4501 -0.1055 24489TIP3 H130041 6.641 0.834 9.284 -1.6924 0.9652 -0.3033 24489TIP3 H230042 6.545 0.838 9.401 0.9557 -0.7513 2.0606 24490TIP3 OH230043 10.528 3.102 1.757 -0.3042 0.0943 0.6402 24490TIP3 H130044 10.594 3.136 1.696 1.0080 0.6515 2.2806 24490TIP3 H230045 10.572 3.102 1.842 -1.3580 -2.6404 1.2783 24491TIP3 OH230046 10.481 3.560 11.797 0.1987 -0.1891 0.5577 24491TIP3 H130047 10.568 3.570 11.758 1.2542 -0.6533 2.6397 24491TIP3 H230048 10.423 3.543 11.723 1.1619 3.8278 -1.3854 24492TIP3 OH230049 5.869 11.656 10.713 -0.2007 0.3389 -0.3607 24492TIP3 H130050 5.797 11.594 10.697 -1.1148 1.5697 -1.1838 24492TIP3 H230051 5.936 11.631 10.649 0.0454 -0.6886 0.2752 24493TIP3 OH230052 1.591 0.422 10.190 -0.0042 -0.6485 -0.4870 24493TIP3 H130053 1.580 0.429 10.285 -0.5826 -0.5478 -0.5557 24493TIP3 H230054 1.678 0.384 10.179 -0.4433 -1.8997 0.1243 24494TIP3 OH230055 5.317 6.576 3.309 -0.4815 0.5086 0.8388 24494TIP3 H130056 5.413 6.577 3.310 -0.4531 -0.5767 2.6301 24494TIP3 H230057 5.293 6.643 3.245 1.4654 0.7733 0.3271 24495TIP3 OH230058 11.583 0.697 3.332 0.0027 -0.0903 0.6387 24495TIP3 H130059 11.594 0.748 3.413 0.7816 1.1665 -0.2237 24495TIP3 H230060 11.560 0.763 3.266 -2.6879 -1.3196 0.2006 24496TIP3 OH230061 0.331 4.330 1.952 0.6952 -0.3106 -0.3210 24496TIP3 H130062 0.271 4.403 1.937 -0.7677 -0.7677 2.4798 24496TIP3 H230063 0.398 4.366 2.010 0.0322 -1.0777 0.9787 24497TIP3 OH230064 1.364 11.364 0.436 0.0710 -0.2615 0.5272 24497TIP3 H130065 1.364 11.343 0.529 -1.8648 -0.0894 0.6138 24497TIP3 H230066 1.299 11.304 0.399 -0.5176 0.9068 -0.3830 24498TIP3 OH230067 10.446 7.803 11.240 -0.0179 0.5705 0.6625 24498TIP3 H130068 10.512 7.861 11.278 0.6617 0.1606 0.1362 24498TIP3 H230069 10.489 7.764 11.164 -0.8314 0.2025 0.3761 24499TIP3 OH230070 2.287 10.155 1.001 -0.3880 0.5522 -0.2661 24499TIP3 H130071 2.199 10.171 0.968 0.0868 3.1615 -0.4276 24499TIP3 H230072 2.321 10.086 0.944 -1.8190 0.4912 -1.1091 24500TIP3 OH230073 5.133 9.007 12.725 -0.1183 0.5850 0.0320 24500TIP3 H130074 5.068 9.077 12.732 -0.0735 0.4709 2.3939 24500TIP3 H230075 5.201 9.043 12.668 -1.1768 1.5647 -0.6417 24501TIP3 OH230076 11.184 5.462 8.860 0.1028 0.2421 -0.1972 24501TIP3 H130077 11.141 5.495 8.938 -0.0558 -1.3983 0.4597 24501TIP3 H230078 11.201 5.539 8.807 -1.5885 1.1842 0.5543 24502TIP3 OH230079 9.042 5.899 11.930 0.2020 -0.1752 -0.3716 24502TIP3 H130080 9.058 5.942 12.014 1.4607 -0.7124 -0.3086 24502TIP3 H230081 8.954 5.928 11.904 0.4749 1.3396 0.2999 24503TIP3 OH230082 4.029 1.581 4.628 0.2781 -0.8605 0.1680 24503TIP3 H130083 4.084 1.503 4.630 0.6593 -0.5766 1.3156 24503TIP3 H230084 3.972 1.572 4.704 3.5267 2.2051 3.3425 24504TIP3 OH230085 7.914 4.357 10.605 -0.3929 -0.1955 0.0904 24504TIP3 H130086 7.884 4.366 10.695 3.7096 -0.7369 1.7320 24504TIP3 H230087 7.935 4.265 10.595 0.8304 0.1498 -0.7829 24505TIP3 OH230088 4.016 10.497 2.558 0.0141 -0.1228 0.1898 24505TIP3 H130089 4.100 10.492 2.604 -0.1767 -0.2933 0.5258 24505TIP3 H230090 3.961 10.552 2.614 -0.1850 -0.2367 0.1088 24506TIP3 OH230091 5.366 0.980 8.740 -0.2591 -0.5120 0.7601 24506TIP3 H130092 5.310 1.010 8.668 -1.2324 -1.5831 1.0530 24506TIP3 H230093 5.327 1.019 8.819 1.1771 1.1936 0.7096 24507TIP3 OH230094 7.325 5.148 13.023 0.0779 -0.0081 -0.1209 24507TIP3 H130095 7.269 5.125 13.098 -0.9793 0.4246 -0.7557 24507TIP3 H230096 7.386 5.214 13.058 -0.1261 -0.1281 0.4670 24508TIP3 OH230097 5.653 7.343 1.065 0.1336 -0.4426 -0.1377 24508TIP3 H130098 5.729 7.358 1.121 1.2579 -1.0393 -1.4435 24508TIP3 H230099 5.662 7.253 1.035 0.8828 0.4806 -3.0568 24509TIP3 OH230100 4.045 0.132 10.053 -0.8131 -0.6911 -0.0777 24509TIP3 H130101 3.957 0.095 10.050 -0.9627 -0.2766 -1.2669 24509TIP3 H230102 4.033 0.221 10.087 -0.6410 -1.1633 1.2820 24510TIP3 OH230103 6.791 6.462 11.712 -0.0477 0.6852 0.0523 24510TIP3 H130104 6.758 6.472 11.801 -0.5735 -2.0560 0.2535 24510TIP3 H230105 6.722 6.415 11.665 0.6446 1.1503 -1.5203 24511TIP3 OH230106 8.279 7.947 2.452 0.4423 0.4419 0.7389 24511TIP3 H130107 8.275 7.935 2.547 0.0037 -0.5474 0.6100 24511TIP3 H230108 8.335 8.023 2.440 -0.7524 1.5444 1.8642 24512TIP3 OH230109 8.503 6.245 1.260 0.3709 -0.0988 0.1255 24512TIP3 H130110 8.490 6.151 1.259 1.8739 -0.3288 -0.3574 24512TIP3 H230111 8.478 6.275 1.173 0.3026 -0.1208 0.1382 24513TIP3 OH230112 11.153 7.973 2.655 -0.0546 -0.0294 0.5288 24513TIP3 H130113 11.248 7.977 2.655 -0.0923 1.2288 0.0085 24513TIP3 H230114 11.133 7.880 2.669 1.2413 -0.4065 0.0032 24514TIP3 OH230115 1.785 5.224 0.374 0.4408 -0.0583 0.3969 24514TIP3 H130116 1.718 5.286 0.347 0.8164 0.0624 -0.2816 24514TIP3 H230117 1.768 5.209 0.467 -0.8872 -0.4891 0.0965 24515TIP3 OH230118 6.348 5.728 2.240 -0.2338 -0.2518 0.1654 24515TIP3 H130119 6.411 5.731 2.168 -0.9967 -3.1106 -0.7577 24515TIP3 H230120 6.314 5.818 2.247 3.0633 1.1298 0.0088 24516TIP3 OH230121 7.539 2.619 2.849 -0.1461 -0.2846 -0.4223 24516TIP3 H130122 7.444 2.628 2.837 -0.0527 -0.2433 -1.1863 24516TIP3 H230123 7.575 2.702 2.817 0.1213 -0.1048 0.3189 24517TIP3 OH230124 10.936 9.311 12.436 0.0846 -0.7824 -0.5162 24517TIP3 H130125 10.931 9.394 12.389 2.0230 -0.0242 0.5141 24517TIP3 H230126 10.852 9.305 12.482 -1.1890 -0.7682 -2.7029 24518TIP3 OH230127 2.671 6.988 0.650 -0.1192 -0.4685 0.6167 24518TIP3 H130128 2.627 6.943 0.722 -1.2165 1.4793 1.2516 24518TIP3 H230129 2.759 7.006 0.683 0.1265 -1.5795 0.5853 24519TIP3 OH230130 6.330 9.918 3.359 -0.2115 -0.1749 0.6135 24519TIP3 H130131 6.296 9.926 3.270 -0.7382 0.3344 0.8587 24519TIP3 H230132 6.304 9.830 3.386 1.2672 -0.9411 -0.2673 24520TIP3 OH230133 1.274 8.160 2.325 0.0346 -0.0598 -0.0908 24520TIP3 H130134 1.257 8.253 2.340 -0.4898 -0.4030 1.6665 24520TIP3 H230135 1.191 8.116 2.343 0.6445 -0.9898 0.6191 24521TIP3 OH230136 7.249 2.966 9.377 -0.1206 -0.5257 0.4107 24521TIP3 H130137 7.285 2.945 9.463 -0.3554 -1.7686 0.2206 24521TIP3 H230138 7.316 2.938 9.315 -0.6846 -1.2844 0.1264 24522TIP3 OH230139 10.556 11.529 11.135 -0.2541 0.6678 0.4572 24522TIP3 H130140 10.526 11.560 11.050 0.0127 0.6274 0.3483 24522TIP3 H230141 10.523 11.439 11.141 -0.0085 0.5623 0.2601 24523TIP3 OH230142 8.167 9.712 4.757 -0.0172 0.2606 -0.3767 24523TIP3 H130143 8.145 9.781 4.820 0.4708 0.7921 -0.7719 24523TIP3 H230144 8.238 9.750 4.705 -0.3496 -0.2016 -1.1861 24524TIP3 OH230145 10.077 2.235 9.056 0.4589 0.1797 -0.1848 24524TIP3 H130146 10.028 2.303 9.103 0.5501 -1.5389 2.6633 24524TIP3 H230147 10.025 2.156 9.069 1.5307 -0.7465 -1.3661 24525TIP3 OH230148 7.462 8.715 0.867 -0.2733 0.5012 0.2098 24525TIP3 H130149 7.501 8.721 0.780 0.7490 1.5698 0.7120 24525TIP3 H230150 7.437 8.623 0.876 0.9558 0.0587 -0.6381 24526TIP3 OH230151 9.602 5.987 2.198 -0.4175 0.0912 -0.2619 24526TIP3 H130152 9.662 6.021 2.265 -2.7245 0.4649 1.7657 24526TIP3 H230153 9.658 5.936 2.139 1.6896 -0.6515 2.1986 24527TIP3 OH230154 11.166 0.276 9.548 0.3923 -0.4556 0.1632 24527TIP3 H130155 11.120 0.333 9.610 0.3626 -0.5027 0.1853 24527TIP3 H230156 11.200 0.336 9.482 0.2030 -0.4298 0.0859 24528TIP3 OH230157 6.293 10.933 9.414 0.6157 -0.0041 -0.0734 24528TIP3 H130158 6.326 10.885 9.490 1.0484 1.3150 0.6033 24528TIP3 H230159 6.364 10.927 9.349 1.3340 0.9993 0.5844 24529TIP3 OH230160 5.841 10.660 0.726 -0.1219 0.1924 0.1269 24529TIP3 H130161 5.921 10.607 0.727 0.6787 1.3668 0.3516 24529TIP3 H230162 5.872 10.750 0.716 -1.3039 0.8323 1.7995 24530TIP3 OH230163 6.957 1.554 4.122 -0.0966 -0.6895 -0.0663 24530TIP3 H130164 7.005 1.471 4.127 0.3672 -0.4084 0.1619 24530TIP3 H230165 6.953 1.584 4.212 0.1679 -0.2150 -0.2135 24531TIP3 OH230166 7.870 1.808 2.928 0.2871 0.5525 0.1114 24531TIP3 H130167 7.960 1.777 2.936 0.3942 0.2790 -1.7284 24531TIP3 H230168 7.878 1.899 2.900 0.0504 -0.0741 -2.1456 24532TIP3 OH230169 0.952 4.936 0.219 -0.0486 -0.4783 -0.2890 24532TIP3 H130170 1.018 4.931 0.289 0.5493 0.0555 -0.7977 24532TIP3 H230171 0.872 4.963 0.264 1.0463 3.0994 -0.1678 24533TIP3 OH230172 5.824 6.989 10.335 -0.1855 -0.4946 0.1519 24533TIP3 H130173 5.882 7.000 10.259 0.8310 0.6364 1.0670 24533TIP3 H230174 5.780 6.905 10.319 -0.9351 0.2701 -2.2874 24534TIP3 OH230175 9.334 9.553 2.906 -0.1780 -0.2341 -0.1210 24534TIP3 H130176 9.400 9.564 2.837 -1.8923 1.0116 -1.6425 24534TIP3 H230177 9.301 9.641 2.922 -0.7125 -0.6790 1.4430 24535TIP3 OH230178 4.790 3.042 3.815 -0.0533 0.0017 0.0647 24535TIP3 H130179 4.731 3.117 3.817 1.4189 1.1878 0.5662 24535TIP3 H230180 4.822 3.040 3.724 -0.1416 -0.0760 0.0345 24536TIP3 OH230181 4.805 3.643 4.525 -0.2458 -0.0185 0.5360 24536TIP3 H130182 4.895 3.677 4.519 -0.5251 0.5341 -1.2087 24536TIP3 H230183 4.777 3.665 4.613 1.3262 -0.1743 1.1119 24537TIP3 OH230184 4.330 2.429 2.558 -0.0743 0.0541 -0.0696 24537TIP3 H130185 4.422 2.444 2.579 0.2005 -1.3401 -0.1978 24537TIP3 H230186 4.285 2.439 2.642 0.3152 -0.1331 0.1670 24538TIP3 OH230187 10.168 3.779 0.957 -0.4914 0.2684 -0.5812 24538TIP3 H130188 10.251 3.791 0.911 0.3209 -0.5037 0.6444 24538TIP3 H230189 10.134 3.696 0.924 -1.2949 1.0485 -1.8076 24539TIP3 OH230190 8.203 3.938 9.275 0.2404 0.1390 -0.1060 24539TIP3 H130191 8.235 3.990 9.201 1.3175 -2.0167 -1.2312 24539TIP3 H230192 8.134 3.883 9.237 -0.8377 0.6453 1.0471 24540TIP3 OH230193 5.011 4.388 0.139 -0.1642 0.9924 0.4355 24540TIP3 H130194 4.944 4.333 0.178 0.8133 -0.0657 0.6728 24540TIP3 H230195 5.026 4.457 0.204 -0.2383 0.6029 0.8687 24541TIP3 OH230196 5.045 11.654 9.804 -0.7901 0.0443 0.1647 24541TIP3 H130197 5.107 11.652 9.876 0.4596 0.1588 -0.8845 24541TIP3 H230198 5.000 11.739 9.814 0.5298 0.7995 -0.1288 24542TIP3 OH230199 4.313 5.013 10.686 -0.0834 0.1021 0.4585 24542TIP3 H130200 4.364 5.077 10.636 -0.8530 0.6537 0.3639 24542TIP3 H230201 4.268 5.065 10.752 -0.9481 -0.2913 0.1950 24543TIP3 OH230202 11.250 8.464 0.353 0.1603 -0.0954 0.3545 24543TIP3 H130203 11.271 8.555 0.371 -0.4578 0.1719 -0.2243 24543TIP3 H230204 11.300 8.414 0.417 -0.9265 0.7424 1.9204 24544TIP3 OH230205 7.799 6.691 8.560 -0.1939 -0.8080 0.1900 24544TIP3 H130206 7.786 6.780 8.527 -1.9617 -0.8380 0.7029 24544TIP3 H230207 7.740 6.637 8.508 -2.7002 -0.9265 2.8230 24545TIP3 OH230208 0.983 11.202 10.429 0.4530 -0.5305 -0.5167 24545TIP3 H130209 1.059 11.204 10.487 -0.4141 0.6281 0.6500 24545TIP3 H230210 1.014 11.240 10.347 1.4954 -1.4534 -0.5625 24546TIP3 OH230211 7.094 1.304 10.402 0.2356 0.3753 -0.2549 24546TIP3 H130212 7.143 1.233 10.443 -0.5044 0.2538 0.4572 24546TIP3 H230213 7.104 1.290 10.308 -0.0949 -0.8092 -0.1291 24547TIP3 OH230214 2.140 0.571 8.817 -0.7639 -0.2234 -0.1436 24547TIP3 H130215 2.160 0.482 8.786 -1.5419 0.1849 -1.9401 24547TIP3 H230216 2.224 0.617 8.814 -0.4496 -0.7380 0.3369 24548TIP3 OH230217 9.395 5.740 1.972 -0.3012 0.3151 0.2668 24548TIP3 H130218 9.303 5.731 1.947 -0.5702 1.7030 0.7106 24548TIP3 H230219 9.405 5.681 2.047 -1.0648 0.8396 0.7964 24549TIP3 OH230220 5.003 4.211 13.037 -0.0033 0.1407 -0.3311 24549TIP3 H130221 5.081 4.224 12.984 -0.4087 0.1504 -0.9408 24549TIP3 H230222 5.008 4.120 13.066 0.4316 0.2573 -0.0306 24550TIP3 OH230223 0.562 2.332 3.223 0.4690 -0.1013 -0.9019 24550TIP3 H130224 0.531 2.314 3.312 -1.1162 2.0367 -0.9338 24550TIP3 H230225 0.514 2.270 3.168 -0.8271 0.5302 -0.5255 24551TIP3 OH230226 11.757 2.025 12.625 1.0451 0.6184 -0.1724 24551TIP3 H130227 11.682 2.061 12.579 0.5014 -1.1651 -0.7895 24551TIP3 H230228 11.740 2.042 12.718 1.4062 2.9100 -0.4769 24552TIP3 OH230229 0.775 4.569 11.840 -0.9346 0.2747 0.0456 24552TIP3 H130230 0.830 4.622 11.897 -0.4003 1.2717 -1.3455 24552TIP3 H230231 0.774 4.616 11.756 -1.4081 -1.3047 -0.8848 24553TIP3 OH230232 0.481 9.557 1.600 0.3263 0.2841 0.1412 24553TIP3 H130233 0.558 9.509 1.632 -1.2917 -3.1354 -0.6244 24553TIP3 H230234 0.434 9.582 1.679 0.8424 -0.0799 0.5736 24554TIP3 OH230235 9.187 2.369 12.907 0.0489 0.6297 -0.2873 24554TIP3 H130236 9.230 2.452 12.925 -0.2729 0.8031 -0.3220 24554TIP3 H230237 9.178 2.367 12.812 -0.8699 1.0180 -0.2130 24555TIP3 OH230238 9.683 0.118 2.461 0.3583 -0.2521 -0.1778 24555TIP3 H130239 9.646 0.086 2.544 1.8995 2.5262 1.7320 24555TIP3 H230240 9.768 0.154 2.485 1.0355 0.3230 -3.0933 24556TIP3 OH230241 6.156 9.690 2.361 0.2598 -0.3843 -0.4127 24556TIP3 H130242 6.119 9.772 2.393 0.2590 -0.3871 -0.4069 24556TIP3 H230243 6.151 9.630 2.435 0.4135 -0.3398 -0.3657 24557TIP3 OH230244 1.305 1.794 1.960 -0.0066 0.2236 0.6331 24557TIP3 H130245 1.300 1.880 2.001 2.5550 0.3461 0.8503 24557TIP3 H230246 1.316 1.812 1.867 -0.2125 0.0871 0.5803 24558TIP3 OH230247 1.023 2.937 10.515 0.2002 0.0355 0.3573 24558TIP3 H130248 1.089 2.971 10.575 0.6704 1.5158 -0.9397 24558TIP3 H230249 1.065 2.862 10.474 0.1042 -0.6052 1.3798 24559TIP3 OH230250 5.734 11.523 10.987 0.0373 0.7156 0.0351 24559TIP3 H130251 5.733 11.618 10.983 0.0988 0.7218 0.1509 24559TIP3 H230252 5.652 11.499 11.029 0.5281 0.7753 1.0481 24560TIP3 OH230253 9.158 9.083 4.272 -0.3417 -0.3476 0.0787 24560TIP3 H130254 9.234 9.089 4.329 0.0126 -2.0580 -0.1620 24560TIP3 H230255 9.083 9.099 4.330 0.1551 0.6543 0.4534 24561TIP3 OH230256 9.966 7.326 11.707 0.3350 0.3418 -0.1948 24561TIP3 H130257 10.002 7.408 11.742 1.4560 0.5458 -1.7564 24561TIP3 H230258 9.871 7.339 11.710 0.4610 1.1995 0.7000 24562TIP3 OH230259 10.376 0.509 8.993 0.1514 -0.5123 0.4397 24562TIP3 H130260 10.413 0.448 8.928 -1.9040 0.0654 -1.3854 24562TIP3 H230261 10.288 0.476 9.010 -0.4071 1.0118 0.6725 24563TIP3 OH230262 4.382 0.367 12.957 -0.0392 0.5711 0.0731 24563TIP3 H130263 4.319 0.438 12.945 0.1442 0.3468 -3.2415 24563TIP3 H230264 4.463 0.399 12.917 1.0578 -0.2949 1.5001 24564TIP3 OH230265 6.997 7.935 9.298 0.4775 -0.3711 0.6211 24564TIP3 H130266 7.050 8.010 9.269 -0.9175 0.5658 0.3955 24564TIP3 H230267 7.018 7.927 9.391 -0.0171 0.9232 0.8782 24565TIP3 OH230268 8.460 5.452 4.285 -0.1501 -0.1408 -0.1909 24565TIP3 H130269 8.470 5.498 4.369 2.5598 1.0863 -1.0726 24565TIP3 H230270 8.549 5.442 4.253 -1.1133 -0.3828 -3.0533 24566TIP3 OH230271 3.926 7.702 10.117 0.1445 0.7696 -0.0659 24566TIP3 H130272 3.834 7.729 10.108 -0.5706 -0.5820 2.3146 24566TIP3 H230273 3.964 7.768 10.175 1.7536 3.2884 -3.6052 24567TIP3 OH230274 1.022 2.334 11.809 0.0166 -0.4773 -0.2916 24567TIP3 H130275 0.949 2.393 11.833 0.1765 -1.3857 2.8630 24567TIP3 H230276 1.005 2.254 11.859 3.2231 -0.6781 0.6563 24568TIP3 OH230277 2.322 9.364 1.318 -0.9180 -0.3405 -0.0070 24568TIP3 H130278 2.278 9.376 1.234 -0.6605 -0.6573 -0.1934 24568TIP3 H230279 2.350 9.452 1.344 -2.1423 -0.0547 0.3932 24569TIP3 OH230280 5.990 1.490 10.389 0.4819 0.1948 -0.4204 24569TIP3 H130281 6.061 1.428 10.375 0.5113 -0.0663 0.7825 24569TIP3 H230282 5.980 1.535 10.305 -0.1050 -2.0216 -1.6287 24570TIP3 OH230283 5.936 8.949 0.492 0.4721 0.9437 0.1002 24570TIP3 H130284 5.956 8.979 0.580 0.3144 -1.6335 1.1201 24570TIP3 H230285 6.015 8.903 0.463 0.2002 0.9641 -0.7041 24571TIP3 OH230286 0.444 5.999 3.626 0.0822 0.3432 0.0654 24571TIP3 H130287 0.424 6.057 3.553 -0.7942 0.9928 0.7969 24571TIP3 H230288 0.358 5.974 3.661 0.4870 0.0664 0.8872 24572TIP3 OH230289 10.593 4.899 12.162 -0.2267 0.0799 0.2942 24572TIP3 H130290 10.677 4.924 12.124 0.8068 -2.6524 0.5408 24572TIP3 H230291 10.612 4.818 12.211 -2.4893 0.7755 2.5543 24573TIP3 OH230292 9.983 10.190 9.739 -0.1563 0.6030 0.9552 24573TIP3 H130293 10.016 10.103 9.717 -1.7079 0.3222 -0.4898 24573TIP3 H230294 9.930 10.176 9.818 -0.1271 0.3012 0.9221 24574TIP3 OH230295 11.408 8.839 3.110 0.1594 0.0558 0.8518 24574TIP3 H130296 11.407 8.932 3.131 1.7879 0.8608 -2.1052 24574TIP3 H230297 11.338 8.829 3.045 0.6148 -0.5736 0.4531 24575TIP3 OH230298 2.397 0.479 12.221 -0.6488 -0.2815 0.1816 24575TIP3 H130299 2.401 0.413 12.153 -3.0793 -1.3362 0.9686 24575TIP3 H230300 2.399 0.562 12.174 -0.4293 -0.9540 -1.0229 24576TIP3 OH230301 3.119 0.870 12.232 -0.3531 -0.1687 -0.4129 24576TIP3 H130302 3.025 0.873 12.214 -0.4681 0.0084 0.2214 24576TIP3 H230303 3.148 0.961 12.226 -0.4380 -0.0719 0.5227 24577TIP3 OH230304 1.560 11.588 9.929 0.1095 0.0782 -0.4316 24577TIP3 H130305 1.550 11.508 9.981 0.3795 0.3638 0.0767 24577TIP3 H230306 1.652 11.589 9.903 -0.0079 -0.0230 -0.8478 24578TIP3 OH230307 2.699 11.548 1.647 0.2596 0.2744 0.3157 24578TIP3 H130308 2.609 11.581 1.647 -0.2936 -1.1346 -0.5175 24578TIP3 H230309 2.701 11.485 1.719 0.4967 0.1061 0.1644 24579TIP3 OH230310 4.050 8.160 4.087 0.3849 0.2472 0.3613 24579TIP3 H130311 4.065 8.090 4.024 1.2841 -0.8027 1.6768 24579TIP3 H230312 3.999 8.119 4.158 -0.2931 1.2961 0.5180 24580TIP3 OH230313 0.084 9.982 8.479 0.3664 -0.0540 0.2981 24580TIP3 H130314 0.074 10.029 8.396 -3.9900 -0.7720 0.1551 24580TIP3 H230315 0.178 9.963 8.485 1.5251 3.6575 -2.3283 24581TIP3 OH230316 3.150 4.992 3.427 0.0618 -0.1977 0.5425 24581TIP3 H130317 3.113 5.050 3.361 0.3453 -0.7605 -0.1234 24581TIP3 H230318 3.088 4.919 3.433 0.3525 -0.4563 0.4368 24582TIP3 OH230319 5.598 9.248 2.356 -0.1860 -0.6347 0.2460 24582TIP3 H130320 5.619 9.303 2.280 -1.0627 -1.1662 -0.3908 24582TIP3 H230321 5.589 9.160 2.320 -3.1683 -0.5234 0.4858 24583TIP3 OH230322 9.133 6.152 9.597 -0.1796 0.3516 0.4295 24583TIP3 H130323 9.210 6.095 9.590 0.7925 1.7856 -1.1245 24583TIP3 H230324 9.060 6.095 9.575 0.6704 -0.5076 -0.2663 24584TIP3 OH230325 7.955 4.847 11.922 -0.1000 -0.1309 -0.5206 24584TIP3 H130326 7.926 4.909 11.989 0.3662 2.8158 -2.7977 24584TIP3 H230327 7.874 4.804 11.894 -0.8751 1.1980 -0.4486 24585TIP3 OH230328 1.978 6.884 1.595 -0.0465 0.3779 -0.3214 24585TIP3 H130329 2.008 6.796 1.619 -0.9619 0.1127 -0.1094 24585TIP3 H230330 2.003 6.939 1.669 -0.3729 0.0977 0.0012 24586TIP3 OH230331 9.852 1.455 2.044 -0.3156 0.2487 -0.0202 24586TIP3 H130332 9.884 1.508 2.117 2.2100 0.9313 -1.4714 24586TIP3 H230333 9.840 1.518 1.973 0.4597 -0.7857 -1.1111 24587TIP3 OH230334 2.549 2.658 10.868 -0.1079 0.7694 -0.4428 24587TIP3 H130335 2.531 2.732 10.926 3.3282 1.2376 0.2005 24587TIP3 H230336 2.546 2.581 10.925 0.0333 0.8392 -0.3426 24588TIP3 OH230337 9.630 7.224 10.083 0.3049 -0.0064 -0.3899 24588TIP3 H130338 9.615 7.241 10.176 0.0035 1.1908 -0.6443 24588TIP3 H230339 9.723 7.241 10.070 -0.1873 2.8276 -0.8697 24589TIP3 OH230340 7.792 7.028 12.735 -0.4610 -1.1357 -0.1245 24589TIP3 H130341 7.739 7.001 12.661 -0.6237 -2.2700 0.3929 24589TIP3 H230342 7.876 7.054 12.697 -1.0589 -0.2201 -0.8508 24590TIP3 OH230343 11.640 0.242 7.889 0.0971 0.8214 -0.2839 24590TIP3 H130344 11.731 0.242 7.858 0.0919 0.3465 -0.3078 24590TIP3 H230345 11.606 0.327 7.861 1.4881 2.4696 2.5990 24591TIP3 OH230346 5.173 4.648 4.091 0.1208 -0.2018 -0.4292 24591TIP3 H130347 5.205 4.558 4.100 1.2176 0.1044 -1.1004 24591TIP3 H230348 5.117 4.661 4.167 0.2320 -1.3349 -0.1340 24592TIP3 OH230349 1.174 6.181 3.462 -0.0030 0.1130 -0.4921 24592TIP3 H130350 1.268 6.169 3.476 0.2847 0.0624 -2.2167 24592TIP3 H230351 1.135 6.097 3.485 0.2936 0.2944 0.7348 24593TIP3 OH230352 9.961 7.450 9.147 0.0416 -0.1315 -0.3575 24593TIP3 H130353 9.903 7.411 9.212 0.2593 0.3559 0.1445 24593TIP3 H230354 9.910 7.522 9.108 -0.3646 -0.9046 -1.2896 24594TIP3 OH230355 4.047 8.468 1.960 0.1466 -0.2099 -0.2844 24594TIP3 H130356 3.974 8.511 1.916 1.1831 2.2647 0.2393 24594TIP3 H230357 4.060 8.519 2.040 2.5443 -0.4947 -0.4350 24595TIP3 OH230358 9.759 5.385 3.492 -0.1624 -0.8770 -0.0393 24595TIP3 H130359 9.803 5.402 3.409 -0.6584 -2.9795 -0.7740 24595TIP3 H230360 9.741 5.472 3.528 3.6847 0.1195 -0.1303 24596TIP3 OH230361 11.105 0.598 4.224 0.5155 0.5811 -0.4532 24596TIP3 H130362 11.135 0.570 4.311 1.6501 0.5066 -0.8445 24596TIP3 H230363 11.013 0.573 4.221 1.0653 -1.7082 -0.1797 24597TIP3 OH230364 9.585 2.806 9.333 0.2090 0.5384 0.4464 24597TIP3 H130365 9.563 2.745 9.403 1.8041 0.1596 0.6609 24597TIP3 H230366 9.510 2.866 9.329 -0.2478 0.1253 1.9787 24598TIP3 OH230367 0.337 1.282 2.687 0.1593 -0.1818 -0.8879 24598TIP3 H130368 0.281 1.268 2.764 -1.6046 3.3975 -1.3139 24598TIP3 H230369 0.309 1.215 2.624 -1.9275 -0.0639 -0.1540 24599TIP3 OH230370 6.212 9.276 9.720 0.3752 -1.1549 0.6069 24599TIP3 H130371 6.119 9.299 9.709 -0.0253 -1.6368 2.6278 24599TIP3 H230372 6.217 9.185 9.690 0.2141 -1.1043 0.4231 24600TIP3 OH230373 3.670 4.641 0.178 -0.9920 0.1127 0.2568 24600TIP3 H130374 3.703 4.719 0.134 -2.8393 0.5991 -0.3518 24600TIP3 H230375 3.718 4.569 0.137 -2.1237 0.6088 -2.1432 24601TIP3 OH230376 6.763 4.869 12.391 -0.3412 0.3600 -0.0200 24601TIP3 H130377 6.852 4.836 12.402 0.2168 1.5721 -0.6853 24601TIP3 H230378 6.733 4.832 12.308 0.1981 1.3010 -0.6516 24602TIP3 OH230379 10.450 0.718 10.784 0.0973 0.1026 -0.2682 24602TIP3 H130380 10.458 0.797 10.837 0.5871 -0.3697 0.3759 24602TIP3 H230381 10.528 0.717 10.729 -1.1213 1.3967 -2.1721 24603TIP3 OH230382 9.999 3.640 12.874 0.0026 0.1539 -0.0345 24603TIP3 H130383 10.045 3.562 12.905 -0.9837 0.0379 1.2358 24603TIP3 H230384 10.056 3.713 12.898 0.4192 -0.1065 -0.2299 24604TIP3 OH230385 4.215 1.493 2.086 0.3382 0.0744 0.5565 24604TIP3 H130386 4.296 1.543 2.084 -0.2043 1.0207 1.3980 24604TIP3 H230387 4.238 1.409 2.046 1.1614 1.1314 -1.3272 24605TIP3 OH230388 11.756 4.962 0.196 0.1936 0.4555 0.0137 24605TIP3 H130389 11.731 4.886 0.248 0.0859 -0.2189 -0.9863 24605TIP3 H230390 11.702 5.034 0.230 -1.0554 -0.3355 -0.2290 24606TIP3 OH230391 9.181 10.634 0.670 -0.0598 -0.2548 0.3515 24606TIP3 H130392 9.265 10.603 0.635 0.0768 -1.1503 1.4120 24606TIP3 H230393 9.173 10.724 0.638 1.3335 -0.1420 0.2791 24607TIP3 OH230394 0.475 0.753 3.570 0.3582 -0.3068 -0.2200 24607TIP3 H130395 0.510 0.769 3.658 0.6179 -1.6845 -0.0450 24607TIP3 H230396 0.387 0.720 3.585 0.5704 -0.9945 -0.4452 24608TIP3 OH230397 10.177 8.684 1.726 -0.7026 0.4960 0.1182 24608TIP3 H130398 10.260 8.644 1.752 -0.7348 0.2243 -0.1915 24608TIP3 H230399 10.127 8.690 1.807 -0.6007 0.1375 0.2080 24609TIP3 OH230400 7.748 6.715 3.998 0.2735 -0.5032 -0.2509 24609TIP3 H130401 7.669 6.743 4.044 -0.1991 -2.8073 0.4399 24609TIP3 H230402 7.804 6.793 3.998 -1.0702 0.5256 1.2549 24610TIP3 OH230403 0.313 0.335 10.804 -0.1705 0.0211 -0.4065 24610TIP3 H130404 0.250 0.264 10.788 2.1795 -2.4055 0.3174 24610TIP3 H230405 0.289 0.370 10.890 -1.0444 -0.2424 -0.5315 24611TIP3 OH230406 4.756 11.375 12.708 0.0283 0.1564 0.1776 24611TIP3 H130407 4.759 11.305 12.642 0.6266 -0.1539 0.5189 24611TIP3 H230408 4.754 11.328 12.792 -3.8253 0.4415 0.4246 24612TIP3 OH230409 9.276 11.152 10.189 -0.2154 -0.8790 0.3018 24612TIP3 H130410 9.290 11.065 10.226 1.8467 -0.7665 -0.0616 24612TIP3 H230411 9.288 11.212 10.263 2.2986 -0.7480 -0.1078 24613TIP3 OH230412 8.281 2.980 9.797 -0.5077 0.0257 0.5280 24613TIP3 H130413 8.274 3.075 9.809 -2.1124 -0.1665 1.5280 24613TIP3 H230414 8.317 2.948 9.879 0.6784 -0.1951 -0.0581 24614TIP3 OH230415 1.474 8.970 1.670 0.9760 0.2447 -0.2356 24614TIP3 H130416 1.553 9.005 1.713 -0.1349 0.1777 1.9667 24614TIP3 H230417 1.493 8.979 1.576 2.6551 2.4219 0.2066 24615TIP3 OH230418 9.260 2.775 11.757 0.0037 -0.3949 0.1778 24615TIP3 H130419 9.265 2.863 11.720 0.5840 -0.8947 -0.9514 24615TIP3 H230420 9.213 2.724 11.692 -1.6758 -0.6290 1.4680 24616TIP3 OH230421 10.692 11.057 1.450 -0.0781 -0.2469 -0.1797 24616TIP3 H130422 10.746 11.106 1.388 -0.9206 -0.4758 -1.1215 24616TIP3 H230423 10.728 10.968 1.447 0.9143 0.1010 0.8984 24617TIP3 OH230424 8.090 10.431 2.453 -0.2246 0.1552 0.2961 24617TIP3 H130425 8.084 10.353 2.398 0.2451 0.2274 0.1385 24617TIP3 H230426 8.166 10.478 2.420 -0.0647 0.3075 0.8729 24618TIP3 OH230427 7.193 3.995 8.587 0.2005 -0.0670 -0.5511 24618TIP3 H130428 7.131 3.923 8.601 -0.6580 0.8149 0.4291 24618TIP3 H230429 7.197 4.005 8.492 -0.7022 -0.5447 -0.6596 24619TIP3 OH230430 8.736 0.721 10.444 -0.4487 0.1606 0.0179 24619TIP3 H130431 8.680 0.789 10.482 -0.7176 0.0378 -0.1636 24619TIP3 H230432 8.701 0.706 10.357 -0.3406 -0.1599 0.0294 24620TIP3 OH230433 1.257 3.519 2.948 0.0874 0.2566 -0.1185 24620TIP3 H130434 1.236 3.595 2.895 1.0879 -0.5104 -1.6838 24620TIP3 H230435 1.311 3.464 2.891 1.9715 -0.2096 1.9695 24621TIP3 OH230436 5.175 9.959 11.539 -0.1158 0.6653 -0.0592 24621TIP3 H130437 5.189 9.875 11.582 -0.6377 0.2377 -0.6909 24621TIP3 H230438 5.195 10.025 11.605 -1.2467 0.0325 0.9591 24622TIP3 OH230439 4.205 6.607 2.186 0.2717 -0.0104 0.2677 24622TIP3 H130440 4.268 6.621 2.256 0.6398 0.2220 -0.1067 24622TIP3 H230441 4.129 6.568 2.229 0.3954 0.3706 0.8345 24623TIP3 OH230442 10.818 3.974 9.609 0.1369 -0.1894 0.1262 24623TIP3 H130443 10.855 4.062 9.603 1.8885 -0.8676 0.4040 24623TIP3 H230444 10.827 3.938 9.521 -1.2848 0.1512 -0.1787 24624TIP3 OH230445 2.906 3.876 2.564 -0.0662 -0.7437 -0.4501 24624TIP3 H130446 2.973 3.937 2.594 0.0665 -0.6607 -0.9060 24624TIP3 H230447 2.842 3.873 2.635 1.8242 -3.0410 1.3110 24625TIP3 OH230448 2.448 6.690 0.731 0.5137 0.0692 -0.3265 24625TIP3 H130449 2.507 6.679 0.657 1.2059 -0.4263 0.2733 24625TIP3 H230450 2.407 6.775 0.718 0.8668 0.1253 -1.1055 24626TIP3 OH230451 7.272 10.055 4.736 0.1516 0.0180 -0.0902 24626TIP3 H130452 7.331 10.099 4.797 -0.8988 0.0785 0.8935 24626TIP3 H230453 7.246 10.123 4.674 -0.0655 0.3599 0.3732 24627TIP3 OH230454 1.127 3.928 4.654 -0.0507 -0.4466 -0.2723 24627TIP3 H130455 1.048 3.940 4.602 -0.8436 -0.2620 0.9290 24627TIP3 H230456 1.139 3.833 4.657 1.7704 -0.4409 -3.2765 24628TIP3 OH230457 3.984 4.254 1.955 0.3505 0.3370 -0.3829 24628TIP3 H130458 4.022 4.338 1.930 0.5668 -0.3120 -2.4091 24628TIP3 H230459 3.903 4.276 1.999 -0.4716 1.6210 -2.4093 24629TIP3 OH230460 4.194 0.033 2.756 -0.2090 0.2362 1.0169 24629TIP3 H130461 4.132 0.092 2.799 -1.4002 -0.9397 0.9753 24629TIP3 H230462 4.141 -0.018 2.696 1.2389 1.0434 -1.0590 24630TIP3 OH230463 10.588 4.663 11.826 -0.0882 -0.3120 -0.3769 24630TIP3 H130464 10.567 4.571 11.845 0.1858 -0.6678 -1.7174 24630TIP3 H230465 10.527 4.687 11.756 -1.8794 1.3293 1.6085 24631TIP3 OH230466 7.831 0.207 9.317 -0.1415 0.6376 0.0459 24631TIP3 H130467 7.773 0.136 9.343 -1.5255 1.5393 -0.4641 24631TIP3 H230468 7.773 0.282 9.302 1.0952 1.4316 -1.0222 24632TIP3 OH230469 0.378 2.696 12.020 -0.3484 0.0712 0.0754 24632TIP3 H130470 0.289 2.725 12.001 -0.9284 -1.4550 0.3726 24632TIP3 H230471 0.370 2.603 12.043 1.1684 0.1682 1.2195 24633TIP3 OH230472 1.470 3.911 4.079 -0.3810 0.5429 -0.4702 24633TIP3 H130473 1.499 3.901 4.170 1.3690 -0.6358 -1.1043 24633TIP3 H230474 1.375 3.921 4.085 -0.2220 1.2847 1.5290 24634TIP3 OH230475 11.379 10.372 11.271 -0.8286 0.0371 -0.3875 24634TIP3 H130476 11.374 10.460 11.235 0.0479 0.0347 -0.5349 24634TIP3 H230477 11.461 10.371 11.321 -1.2837 -0.4135 0.3709 24635TIP3 OH230478 9.962 8.303 2.595 0.2455 0.0700 0.5174 24635TIP3 H130479 9.888 8.279 2.649 0.0432 -0.4776 0.0042 24635TIP3 H230480 9.924 8.356 2.524 0.3153 -0.3522 0.1597 24636TIP3 OH230481 3.597 7.670 2.357 0.5046 0.0839 -0.4548 24636TIP3 H130482 3.682 7.687 2.317 0.4350 0.5882 -0.3996 24636TIP3 H230483 3.602 7.711 2.443 0.0547 0.5019 -0.6206 24637TIP3 OH230484 2.769 6.703 2.028 0.0109 -0.4567 0.2628 24637TIP3 H130485 2.853 6.691 2.073 0.1805 1.4485 0.5371 24637TIP3 H230486 2.737 6.614 2.014 2.4292 -1.2763 -0.5635 24638TIP3 OH230487 7.966 2.968 3.182 -0.2112 0.2546 0.1480 24638TIP3 H130488 7.882 2.939 3.218 -0.5919 2.9405 1.6995 24638TIP3 H230489 8.013 3.004 3.257 1.2429 1.1779 -1.1471 24639TIP3 OH230490 4.039 9.688 11.796 -0.4444 0.4839 -0.1301 24639TIP3 H130491 4.054 9.715 11.705 -1.8813 -0.7554 -0.7579 24639TIP3 H230492 3.968 9.744 11.826 0.0127 0.8750 0.2497 24640TIP3 OH230493 9.620 3.793 1.590 -0.1005 -0.3683 -0.0089 24640TIP3 H130494 9.667 3.794 1.673 -1.6887 -0.9137 0.9364 24640TIP3 H230495 9.583 3.705 1.584 -0.3829 -0.1947 -1.0834 24641TIP3 OH230496 2.421 9.802 8.535 0.3678 -0.1201 -0.9323 24641TIP3 H130497 2.376 9.719 8.550 1.5531 -0.4818 0.9055 24641TIP3 H230498 2.355 9.868 8.555 0.1428 -0.6317 0.0584 24642TIP3 OH230499 5.451 11.816 12.997 0.1459 -0.5194 -0.2855 24642TIP3 H130500 5.462 11.732 13.042 -0.8379 -0.2620 0.4673 24642TIP3 H230501 5.362 11.844 13.019 1.1387 1.7288 1.2148 24643TIP3 OH230502 4.407 6.603 3.122 -0.6068 -0.8282 -0.3478 24643TIP3 H130503 4.373 6.650 3.046 -3.6618 0.4123 1.5910 24643TIP3 H230504 4.338 6.542 3.146 0.8579 -2.1613 0.6736 24644TIP3 OH230505 0.421 6.740 0.263 -0.4603 -0.1435 -0.1596 24644TIP3 H130506 0.489 6.698 0.316 -1.0118 -2.2560 -1.0345 24644TIP3 H230507 0.347 6.751 0.323 0.2277 1.0734 0.4884 24645TIP3 OH230508 5.043 3.749 12.563 -0.4415 0.0036 -0.0664 24645TIP3 H130509 5.014 3.822 12.508 -0.5062 -0.2786 -0.4165 24645TIP3 H230510 4.962 3.715 12.601 -0.4074 0.1358 0.1242 24646TIP3 OH230511 4.251 10.986 10.305 -0.5232 -0.4494 -0.5679 24646TIP3 H130512 4.202 10.964 10.384 -1.1072 -1.6248 -1.2229 24646TIP3 H230513 4.194 11.045 10.256 -0.5432 -0.4281 -0.5181 24647TIP3 OH230514 2.741 10.853 0.839 -0.8062 0.2425 -0.1832 24647TIP3 H130515 2.647 10.834 0.845 -0.8178 -0.7486 -2.2544 24647TIP3 H230516 2.780 10.808 0.914 -1.9979 0.9487 0.8968 24648TIP3 OH230517 11.608 0.009 10.227 0.1864 -0.0317 0.1640 24648TIP3 H130518 11.513 0.008 10.212 -0.1650 -0.7313 2.1492 24648TIP3 H230519 11.622 0.085 10.283 0.6390 -0.5585 0.7719 24649TIP3 OH230520 3.708 1.819 0.853 0.1424 -0.5827 0.1649 24649TIP3 H130521 3.755 1.860 0.781 1.0879 -0.5858 0.7710 24649TIP3 H230522 3.745 1.731 0.858 0.2590 -0.4942 0.8237 24650TIP3 OH230523 0.126 0.218 8.311 -0.4339 -0.0378 -0.1141 24650TIP3 H130524 0.037 0.197 8.342 -0.6052 0.4021 -0.3036 24650TIP3 H230525 0.122 0.205 8.217 -0.5151 0.7375 -0.2225 24651TIP3 OH230526 8.094 5.744 3.088 0.3004 0.8639 0.2826 24651TIP3 H130527 8.186 5.754 3.111 1.3034 -0.6712 -2.5256 24651TIP3 H230528 8.078 5.812 3.023 -0.4221 0.8586 0.4509 24652TIP3 OH230529 9.121 3.274 11.923 0.2487 0.2931 0.2498 24652TIP3 H130530 9.085 3.198 11.969 1.7958 0.2682 1.5043 24652TIP3 H230531 9.044 3.319 11.889 -0.6903 -2.2445 -1.3006 24653TIP3 OH230532 7.601 0.039 12.703 0.1149 -0.1714 -0.8771 24653TIP3 H130533 7.628 -0.002 12.785 1.7470 -0.7112 -1.6465 24653TIP3 H230534 7.680 0.039 12.649 -0.5408 1.5428 -1.9067 24654TIP3 OH230535 6.330 2.585 1.128 -0.3498 0.6646 0.4890 24654TIP3 H130536 6.333 2.582 1.223 -1.7859 1.3773 0.5978 24654TIP3 H230537 6.247 2.543 1.105 0.8284 -1.1839 -0.5870 24655TIP3 OH230538 11.548 7.578 0.403 -0.6532 0.3009 0.1979 24655TIP3 H130539 11.562 7.484 0.396 0.2462 0.4913 -0.8004 24655TIP3 H230540 11.633 7.613 0.430 -0.4078 1.0162 -1.3791 24656TIP3 OH230541 4.945 3.352 0.749 0.2843 -0.0667 -0.3733 24656TIP3 H130542 4.859 3.373 0.713 0.2590 -0.2905 -0.4405 24656TIP3 H230543 4.958 3.259 0.730 -1.1853 -1.1406 3.1142 24657TIP3 OH230544 2.169 10.212 2.941 0.5506 0.4927 0.1603 24657TIP3 H130545 2.235 10.157 2.898 1.1602 0.8320 0.6315 24657TIP3 H230546 2.094 10.210 2.882 1.7926 1.9553 -1.5954 24658TIP3 OH230547 9.082 0.151 2.922 0.4183 0.1913 -0.0519 24658TIP3 H130548 9.174 0.176 2.924 0.4050 0.2265 0.1532 24658TIP3 H230549 9.082 0.059 2.898 0.5337 0.0726 0.3848 24659TIP3 OH230550 1.787 3.548 12.854 0.6466 0.1719 -0.1254 24659TIP3 H130551 1.863 3.501 12.819 0.1238 -1.2192 0.5478 24659TIP3 H230552 1.824 3.626 12.895 1.6772 -0.3169 -0.0998 24660TIP3 OH230553 9.434 10.301 1.320 0.2427 -0.1178 -0.0339 24660TIP3 H130554 9.399 10.267 1.402 -1.0937 0.4014 -0.3643 24660TIP3 H230555 9.378 10.264 1.252 0.9794 -0.0860 -0.6801 24661TIP3 OH230556 2.142 8.534 12.690 -0.0017 0.0657 0.4941 24661TIP3 H130557 2.120 8.453 12.736 -1.3859 0.3813 0.4087 24661TIP3 H230558 2.175 8.593 12.758 1.3567 -0.6526 0.5053 24662TIP3 OH230559 9.238 11.006 10.541 1.0433 -0.1100 -0.4331 24662TIP3 H130560 9.287 10.936 10.498 -1.8163 -2.7801 0.2770 24662TIP3 H230561 9.271 11.007 10.631 -0.8478 -2.8338 0.4329 24663TIP3 OH230562 8.566 2.588 11.673 -0.1533 -0.1225 -0.2507 24663TIP3 H130563 8.556 2.656 11.606 -0.0519 -0.9654 -1.1490 24663TIP3 H230564 8.476 2.570 11.702 -0.3084 -0.4695 -0.9133 24664TIP3 OH230565 2.351 2.037 4.031 0.4753 0.2834 -0.2685 24664TIP3 H130566 2.390 2.113 4.075 -2.1802 0.8747 1.3307 24664TIP3 H230567 2.379 1.962 4.083 0.7373 0.5065 -0.0832 24665TIP3 OH230568 10.303 5.953 8.622 0.1488 0.4305 0.3368 24665TIP3 H130569 10.371 5.953 8.689 -0.7646 -1.5807 1.3381 24665TIP3 H230570 10.295 5.861 8.596 0.0447 1.0540 -2.1471 24666TIP3 OH230571 6.612 6.301 8.423 -0.0719 0.1598 -0.3369 24666TIP3 H130572 6.596 6.208 8.413 0.2923 -0.0768 1.0610 24666TIP3 H230573 6.530 6.337 8.455 0.0839 0.1396 0.0929 24667TIP3 OH230574 2.421 10.124 1.550 -0.2549 -0.0639 0.1060 24667TIP3 H130575 2.397 10.215 1.536 0.9255 0.7924 3.0215 24667TIP3 H230576 2.503 10.112 1.502 -0.5597 0.3031 -0.5119 24668TIP3 OH230577 11.188 0.214 10.293 -0.4531 0.1225 -0.8308 24668TIP3 H130578 11.271 0.253 10.320 -0.0162 -0.3706 -1.4411 24668TIP3 H230579 11.185 0.229 10.199 -1.4743 0.9104 -0.6879 24669TIP3 OH230580 5.240 5.935 1.192 0.4316 -0.2477 0.5431 24669TIP3 H130581 5.317 5.934 1.136 -0.7462 1.6204 -1.2604 24669TIP3 H230582 5.214 5.843 1.199 1.2715 -0.6390 -1.0599 24670TIP3 OH230583 5.000 11.768 0.567 0.2380 0.3835 0.6942 24670TIP3 H130584 4.926 11.822 0.594 -0.3065 1.0089 -1.8235 24670TIP3 H230585 5.064 11.778 0.638 -0.6402 2.7355 1.2506 24671TIP3 OH230586 8.875 9.881 8.796 -0.7167 0.2491 0.3399 24671TIP3 H130587 8.812 9.945 8.763 -1.7413 -0.1574 1.4474 24671TIP3 H230588 8.842 9.797 8.766 -0.8001 0.0173 1.0573 24672TIP3 OH230589 11.609 3.949 4.191 -0.1749 -0.2421 0.0728 24672TIP3 H130590 11.585 3.864 4.228 -0.1041 0.3330 1.4919 24672TIP3 H230591 11.525 3.993 4.176 -0.1998 -0.4385 -0.3933 24673TIP3 OH230592 6.935 7.936 3.405 0.0511 0.7910 -0.5317 24673TIP3 H130593 6.879 7.904 3.475 -0.0666 -3.3915 -2.2379 24673TIP3 H230594 6.875 7.959 3.334 0.2834 2.4950 -0.2123 24674TIP3 OH230595 4.510 1.022 13.044 0.6343 0.2419 -0.0271 24674TIP3 H130596 4.571 1.067 12.986 0.2548 -0.1867 -0.7807 24674TIP3 H230597 4.560 1.005 13.124 1.5274 -0.1758 -0.6615 24675TIP3 OH230598 5.624 2.915 0.369 -0.3630 -0.3639 0.2765 24675TIP3 H130599 5.602 2.851 0.438 1.4525 -0.2482 1.0084 24675TIP3 H230600 5.539 2.939 0.332 -1.3745 -0.8137 2.1359 24676TIP3 OH230601 2.868 7.161 11.998 -0.2828 0.1299 0.4120 24676TIP3 H130602 2.810 7.136 11.926 2.5549 -1.8628 -1.3956 24676TIP3 H230603 2.809 7.181 12.070 -3.2332 0.3300 -1.8678 24677TIP3 OH230604 6.364 0.467 0.209 0.0333 -0.1155 -0.2460 24677TIP3 H130605 6.374 0.562 0.199 1.4220 -0.3266 -1.0460 24677TIP3 H230606 6.412 0.430 0.135 -0.0283 -1.4699 0.3716 24678TIP3 OH230607 0.084 0.937 4.134 0.5584 -0.1162 0.2343 24678TIP3 H130608 0.108 0.930 4.042 0.3039 -0.6404 0.2035 24678TIP3 H230609 -0.011 0.945 4.134 0.6900 1.8433 0.3617 24679TIP3 OH230610 1.816 8.664 4.761 -0.0154 0.2222 0.3361 24679TIP3 H130611 1.849 8.623 4.841 0.0991 0.1437 0.2486 24679TIP3 H230612 1.728 8.694 4.784 -1.2061 -2.4624 -0.3458 24680TIP3 OH230613 9.091 5.076 10.562 0.5602 0.3314 0.1795 24680TIP3 H130614 9.117 5.165 10.585 -0.8874 0.4663 1.4756 24680TIP3 H230615 8.997 5.073 10.582 0.7417 -1.7178 0.9537 24681TIP3 OH230616 6.446 8.337 5.159 -0.2996 -0.1805 0.2074 24681TIP3 H130617 6.440 8.303 5.248 1.5902 -1.7137 -0.1850 24681TIP3 H230618 6.526 8.390 5.160 0.5144 -1.3380 -0.8781 24682TIP3 OH230619 6.646 8.550 9.199 -0.2946 0.4047 0.1264 24682TIP3 H130620 6.653 8.531 9.106 0.1824 -1.4010 0.5046 24682TIP3 H230621 6.731 8.588 9.223 -0.2488 0.4272 -0.0751 24683TIP3 OH230622 10.214 10.169 12.911 -0.2757 0.1089 0.2527 24683TIP3 H130623 10.156 10.242 12.893 -0.3641 -0.2844 -1.2105 24683TIP3 H230624 10.156 10.097 12.935 -0.1616 0.6139 2.2394 24684TIP3 OH230625 4.223 8.774 10.251 -0.2188 -0.4616 0.1683 24684TIP3 H130626 4.194 8.746 10.164 -1.1488 -0.8888 0.6002 24684TIP3 H230627 4.142 8.794 10.298 0.3203 0.8719 0.5830 24685TIP3 OH230628 11.151 11.414 0.682 0.5657 -0.6960 0.3204 24685TIP3 H130629 11.230 11.370 0.712 0.8323 -0.6078 -0.2427 24685TIP3 H230630 11.125 11.471 0.755 0.5129 -1.3923 0.8485 24686TIP3 OH230631 9.142 3.784 11.841 0.0781 0.4751 -0.6207 24686TIP3 H130632 9.181 3.862 11.881 -2.2643 0.8643 1.1385 24686TIP3 H230633 9.097 3.740 11.913 -3.1887 0.4247 -2.4818 24687TIP3 OH230634 9.722 11.488 2.863 0.3818 -0.5393 -0.6650 24687TIP3 H130635 9.707 11.440 2.944 -0.0791 -0.6601 -0.8214 24687TIP3 H230636 9.812 11.465 2.838 0.5736 -0.3836 -0.1137 24688TIP3 OH230637 3.041 5.505 12.249 -0.2069 -0.2243 -0.1192 24688TIP3 H130638 3.042 5.555 12.167 2.0944 -1.1929 -0.7515 24688TIP3 H230639 3.117 5.536 12.298 -0.0748 -1.4451 0.4971 24689TIP3 OH230640 11.612 8.251 0.672 0.9917 1.0152 -0.1347 24689TIP3 H130641 11.579 8.279 0.757 0.0727 0.2309 -0.2182 24689TIP3 H230642 11.650 8.331 0.634 1.1610 1.4353 0.8816 24690TIP3 OH230643 7.193 6.508 2.716 0.8463 -0.1188 -0.1073 24690TIP3 H130644 7.204 6.416 2.741 -0.3721 -0.1483 0.3860 24690TIP3 H230645 7.103 6.529 2.741 0.2611 0.5185 -2.4923 24691TIP3 OH230646 2.746 10.437 10.507 0.3368 0.3807 -0.1955 24691TIP3 H130647 2.655 10.427 10.536 -0.6084 1.4010 -2.6010 24691TIP3 H230648 2.762 10.362 10.450 0.5582 0.8805 -0.8048 24692TIP3 OH230649 0.111 7.064 12.604 -0.2102 0.1720 0.0336 24692TIP3 H130650 0.178 7.127 12.578 1.2336 -0.6440 1.5431 24692TIP3 H230651 0.029 7.113 12.601 0.5038 1.3667 -1.3248 24693TIP3 OH230652 6.287 0.357 3.166 0.5604 -0.6785 -0.1768 24693TIP3 H130653 6.346 0.284 3.145 -0.1737 -1.9620 1.9688 24693TIP3 H230654 6.232 0.325 3.237 -0.9703 1.4043 -0.3107 24694TIP3 OH230655 7.585 8.482 2.474 0.1011 -0.2537 0.0840 24694TIP3 H130656 7.651 8.459 2.408 0.0088 0.5338 -0.3006 24694TIP3 H230657 7.606 8.428 2.549 1.6547 0.5053 0.2414 24695TIP3 OH230658 8.581 2.887 2.411 0.4230 0.1008 -0.4699 24695TIP3 H130659 8.520 2.933 2.468 1.8010 0.9733 0.3789 24695TIP3 H230660 8.597 2.804 2.455 -0.0583 -0.0757 -0.6301 24696TIP3 OH230661 10.726 1.555 13.071 -0.0113 -0.2870 0.1748 24696TIP3 H130662 10.753 1.639 13.034 1.4548 -1.0062 -0.4634 24696TIP3 H230663 10.761 1.490 13.011 0.7267 -1.4315 1.7799 24697TIP3 OH230664 6.495 6.302 0.193 0.3461 0.1745 0.4032 24697TIP3 H130665 6.466 6.371 0.253 -0.8059 -1.0481 1.3086 24697TIP3 H230666 6.585 6.327 0.170 0.2879 1.4677 1.4333 24698TIP3 OH230667 11.336 7.636 0.556 -0.1311 0.1378 0.1876 24698TIP3 H130668 11.421 7.604 0.525 -0.5692 -2.2716 1.2419 24698TIP3 H230669 11.278 7.625 0.481 0.0724 -0.1380 0.0674 24699TIP3 OH230670 4.990 11.092 12.851 -0.0870 -0.2197 0.0023 24699TIP3 H130671 4.990 11.071 12.945 0.3460 1.6733 0.4652 24699TIP3 H230672 5.078 11.070 12.822 -0.0867 -0.4084 0.1420 24700TIP3 OH230673 7.959 6.942 3.272 0.2176 -0.3030 -0.2984 24700TIP3 H130674 8.010 6.892 3.209 1.2820 1.4839 -0.9259 24700TIP3 H230675 8.024 6.982 3.330 -0.7089 -1.9553 2.0729 24701TIP3 OH230676 2.067 6.439 2.068 0.4146 0.6650 -0.0181 24701TIP3 H130677 1.989 6.493 2.053 1.9400 2.8627 -0.6227 24701TIP3 H230678 2.134 6.501 2.098 1.9901 -1.1017 0.3416 24702TIP3 OH230679 6.552 7.216 12.242 -0.4200 -0.1250 -0.7624 24702TIP3 H130680 6.600 7.238 12.322 -0.9416 0.9049 -0.7117 24702TIP3 H230681 6.610 7.157 12.195 1.5700 2.1783 -1.3857 24703TIP3 OH230682 5.758 6.510 11.721 0.3978 -0.3891 0.0416 24703TIP3 H130683 5.772 6.444 11.653 -1.9117 0.2748 -1.1771 24703TIP3 H230684 5.756 6.593 11.675 1.4241 0.3827 1.3176 24704TIP3 OH230685 9.011 8.521 11.066 -0.2079 0.6728 0.0603 24704TIP3 H130686 8.918 8.513 11.044 -0.2547 -0.0675 0.4755 24704TIP3 H230687 9.056 8.465 11.002 -0.0237 1.1984 -0.2749 24705TIP3 OH230688 5.448 5.433 3.062 0.3048 0.7033 0.0636 24705TIP3 H130689 5.426 5.500 2.997 0.1607 0.5724 -0.0219 24705TIP3 H230690 5.520 5.471 3.112 0.3321 0.8566 -0.0919 24706TIP3 OH230691 9.930 5.689 10.345 0.4065 0.0237 -0.4768 24706TIP3 H130692 9.993 5.644 10.289 2.7285 1.0193 1.1541 24706TIP3 H230693 9.948 5.655 10.433 -0.5075 1.2358 0.2100 24707TIP3 OH230694 1.921 3.895 1.429 0.1643 -0.2680 -0.8853 24707TIP3 H130695 1.920 3.959 1.500 0.8525 -1.4580 0.2500 24707TIP3 H230696 1.925 3.947 1.349 -0.9593 1.1226 -0.0862 24708TIP3 OH230697 7.953 6.005 0.241 -0.8093 0.2181 0.0212 24708TIP3 H130698 7.893 6.011 0.168 0.7847 0.7191 -1.3085 24708TIP3 H230699 8.038 6.027 0.204 -0.0440 1.0853 2.1606 24709TIP3 OH230700 0.078 6.575 11.266 -0.5498 -0.0971 -0.4433 24709TIP3 H130701 0.027 6.629 11.326 1.5889 0.8213 0.6668 24709TIP3 H230702 0.061 6.612 11.180 -2.0423 -0.0962 -0.1720 24710TIP3 OH230703 2.369 4.915 5.203 -0.8851 0.0523 -0.1496 24710TIP3 H130704 2.295 4.873 5.248 -1.1308 1.8677 1.2479 24710TIP3 H230705 2.444 4.894 5.258 -0.7411 0.1005 -0.3293 24711TIP3 OH230706 8.152 0.838 3.850 0.1091 0.4384 0.3997 24711TIP3 H130707 8.148 0.746 3.874 2.1924 -0.5360 -2.5168 24711TIP3 H230708 8.245 0.857 3.836 -0.3649 2.6134 -0.3354 24712TIP3 OH230709 3.983 10.492 10.494 -0.3476 -0.1036 -0.0451 24712TIP3 H130710 3.970 10.445 10.576 -0.8896 0.2850 0.0966 24712TIP3 H230711 3.969 10.426 10.425 1.9001 -0.8898 0.1665 24713TIP3 OH230712 0.629 0.626 3.371 -0.0908 -0.2388 0.0999 24713TIP3 H130713 0.663 0.678 3.298 2.1474 1.8790 2.4788 24713TIP3 H230714 0.596 0.690 3.433 -1.4650 -1.9566 1.2464 24714TIP3 OH230715 8.607 0.316 10.813 0.3163 -0.5846 -0.1299 24714TIP3 H130716 8.669 0.305 10.741 2.0690 -0.6875 1.2910 24714TIP3 H230717 8.653 0.374 10.874 -0.8775 -0.8996 1.1109 24715TIP3 OH230718 3.274 5.511 3.248 -0.1820 -0.0563 0.2190 24715TIP3 H130719 3.295 5.537 3.337 -0.3841 0.9426 -0.0173 24715TIP3 H230720 3.349 5.459 3.219 0.5297 0.8265 0.4655 24716TIP3 OH230721 9.377 4.513 10.859 -0.7631 0.2966 0.0255 24716TIP3 H130722 9.421 4.594 10.831 -2.6275 0.4738 -2.8215 24716TIP3 H230723 9.317 4.541 10.928 -1.2059 1.3082 -0.7544 24717TIP3 OH230724 10.258 0.210 3.485 0.4100 0.2254 0.0459 24717TIP3 H130725 10.291 0.134 3.436 -0.6282 -0.0252 -0.3051 24717TIP3 H230726 10.312 0.283 3.456 2.7352 -0.6780 1.8285 24718TIP3 OH230727 10.195 1.502 3.194 0.1462 0.6839 -0.7902 24718TIP3 H130728 10.158 1.581 3.156 -0.5880 0.2681 -0.9460 24718TIP3 H230729 10.263 1.534 3.253 0.2175 1.4041 -1.2484 24719TIP3 OH230730 7.298 0.940 1.128 0.1228 -0.0674 -0.3013 24719TIP3 H130731 7.254 1.013 1.172 -1.8565 -1.7546 0.7226 24719TIP3 H230732 7.366 0.913 1.189 1.3085 1.2737 -0.9759 24720TIP3 OH230733 2.371 2.183 13.075 -0.2975 0.3853 0.2781 24720TIP3 H130734 2.278 2.182 13.051 -0.1101 0.8656 -0.4954 24720TIP3 H230735 2.379 2.114 13.141 -1.2298 0.4286 0.4586 24721TIP3 OH230736 10.799 9.280 12.977 -0.2855 -0.0573 -0.6740 24721TIP3 H130737 10.892 9.254 12.975 -0.0870 0.5753 -3.1769 24721TIP3 H230738 10.801 9.374 12.993 -0.3978 0.1761 -1.9555 24722TIP3 OH230739 2.500 5.933 11.904 -0.3404 0.1495 -0.3121 24722TIP3 H130740 2.527 5.988 11.978 0.5921 -1.2308 0.4186 24722TIP3 H230741 2.407 5.955 11.891 -0.5613 0.3756 1.3472 24723TIP3 OH230742 0.399 9.328 1.840 -0.3431 0.2029 0.3920 24723TIP3 H130743 0.365 9.333 1.929 -2.3301 -1.2615 -0.2113 24723TIP3 H230744 0.340 9.383 1.789 0.3255 0.4231 -0.1583 24724TIP3 OH230745 5.337 3.645 12.495 -0.2158 0.0882 -0.1890 24724TIP3 H130746 5.246 3.675 12.499 -0.8813 -1.7011 -0.6922 24724TIP3 H230747 5.387 3.724 12.476 -1.3596 1.5501 2.3718 24725TIP3 OH230748 2.860 3.452 9.705 0.4591 0.3774 0.2746 24725TIP3 H130749 2.788 3.508 9.734 0.0047 -0.0869 0.0671 24725TIP3 H230750 2.863 3.381 9.769 1.2648 0.8148 0.7381 24726TIP3 OH230751 1.776 1.819 9.458 0.0027 -0.4192 0.0661 24726TIP3 H130752 1.682 1.808 9.449 -0.0642 -1.8566 2.1209 24726TIP3 H230753 1.786 1.887 9.525 0.4555 -0.1472 -0.2683 24727TIP3 OH230754 8.995 10.903 0.185 -0.4755 0.0404 0.3767 24727TIP3 H130755 9.009 10.837 0.253 -0.1854 2.4470 2.8294 24727TIP3 H230756 8.907 10.885 0.152 -0.1684 -1.8952 0.5337 24728TIP3 OH230757 4.425 9.413 10.219 0.5113 0.0977 0.0382 24728TIP3 H130758 4.345 9.366 10.196 1.1069 -0.7013 -0.4597 24728TIP3 H230759 4.495 9.359 10.183 1.2641 0.8950 0.2863 24729TIP3 OH230760 6.918 10.025 0.676 0.5153 -0.3535 0.0914 24729TIP3 H130761 6.862 10.052 0.604 -3.4192 -1.3909 2.4906 24729TIP3 H230762 6.916 10.098 0.738 -0.3314 -1.3739 1.3180 24730TIP3 OH230763 2.962 0.712 12.940 0.2147 0.0055 -0.3583 24730TIP3 H130764 2.983 0.709 12.847 -1.0244 -1.7031 -0.6398 24730TIP3 H230765 2.888 0.651 12.950 1.6090 -1.4788 2.0419 24731TIP3 OH230766 1.064 7.713 10.697 0.5653 0.0985 -0.3114 24731TIP3 H130767 1.122 7.789 10.695 0.1611 0.4508 0.5472 24731TIP3 H230768 1.028 7.707 10.608 0.8043 0.7504 -0.4530 24732TIP3 OH230769 1.391 3.579 10.403 -0.4935 0.0177 -0.6892 24732TIP3 H130770 1.445 3.625 10.339 -1.2463 2.2740 0.2170 24732TIP3 H230771 1.454 3.538 10.462 0.2216 0.5583 -1.0549 24733TIP3 OH230772 11.352 8.675 0.994 -0.2011 -0.5410 0.4522 24733TIP3 H130773 11.356 8.580 0.985 -1.8364 -0.7756 1.6189 24733TIP3 H230774 11.330 8.707 0.906 0.0180 -1.2778 0.1248 24734TIP3 OH230775 7.603 11.113 9.304 0.2162 0.1781 0.4334 24734TIP3 H130776 7.606 11.017 9.302 0.0481 0.1879 -0.3578 24734TIP3 H230777 7.636 11.136 9.391 1.7178 -0.5354 0.0802 24735TIP3 OH230778 5.315 0.453 10.652 -0.0646 -0.3315 -0.9928 24735TIP3 H130779 5.266 0.511 10.710 -0.4152 -0.8373 -0.7828 24735TIP3 H230780 5.275 0.367 10.664 1.6448 -1.0289 0.0960 24736TIP3 OH230781 4.909 11.447 2.647 0.6844 0.6062 0.3626 24736TIP3 H130782 4.929 11.360 2.614 0.3342 -0.3559 2.5025 24736TIP3 H230783 4.982 11.502 2.618 1.5046 -0.6552 -0.0226 24737TIP3 OH230784 4.732 7.650 13.118 -0.2168 -0.0230 0.3302 24737TIP3 H130785 4.767 7.562 13.133 -3.5422 -1.4072 0.8084 24737TIP3 H230786 4.683 7.643 13.036 -0.2035 1.5393 0.1575 24738TIP3 OH230787 5.204 3.306 1.469 0.1745 0.6076 -0.4557 24738TIP3 H130788 5.138 3.335 1.532 0.5928 0.3734 0.0983 24738TIP3 H230789 5.162 3.317 1.384 -1.0355 -0.7002 -0.0553 24739TIP3 OH230790 7.628 4.496 12.721 0.4215 0.2313 0.5274 24739TIP3 H130791 7.576 4.426 12.761 1.8081 -1.0837 0.1159 24739TIP3 H230792 7.698 4.513 12.784 1.9906 -1.0933 -0.7759 24740TIP3 OH230793 0.067 7.842 9.082 -0.6117 0.0415 -0.2018 24740TIP3 H130794 0.106 7.918 9.125 0.7512 0.2147 -1.6641 24740TIP3 H230795 0.000 7.811 9.144 1.8257 -0.2926 2.4657 24741TIP3 OH230796 8.255 11.641 4.328 0.2913 0.0558 0.3374 24741TIP3 H130797 8.276 11.548 4.315 -0.5804 0.1232 -2.1033 24741TIP3 H230798 8.339 11.683 4.341 0.9560 -0.7499 -1.1248 24742TIP3 OH230799 5.092 7.410 9.115 -0.4138 0.3193 0.6837 24742TIP3 H130800 5.057 7.412 9.026 0.0550 0.1925 0.4931 24742TIP3 H230801 5.136 7.494 9.126 -0.0833 0.1521 0.6374 24743TIP3 OH230802 0.313 9.687 7.948 -0.1640 0.3126 -0.2618 24743TIP3 H130803 0.246 9.619 7.937 -0.2298 0.5400 -1.4322 24743TIP3 H230804 0.391 9.651 7.905 0.2006 0.4269 0.2923 24744TIP3 OH230805 0.411 8.452 11.134 -0.1943 -0.3451 -0.0208 24744TIP3 H130806 0.460 8.524 11.096 0.9964 -1.4501 -0.6507 24744TIP3 H230807 0.448 8.373 11.093 -2.4096 -1.2454 -0.4176 24745TIP3 OH230808 3.702 3.357 10.224 -0.1842 -0.1716 0.1531 24745TIP3 H130809 3.620 3.343 10.177 -0.2231 -1.8580 0.6673 24745TIP3 H230810 3.748 3.423 10.172 -0.4707 -1.5363 -1.9442 24746TIP3 OH230811 7.998 11.135 3.602 -0.8810 -0.1734 -0.8996 24746TIP3 H130812 7.964 11.054 3.565 1.6124 -1.0392 -1.4991 24746TIP3 H230813 8.079 11.109 3.646 -0.2939 1.9166 -0.6333 24747TIP3 OH230814 4.227 4.136 2.044 -0.4058 0.2498 -0.5877 24747TIP3 H130815 4.233 4.192 1.967 1.1644 0.9856 0.0332 24747TIP3 H230816 4.133 4.132 2.063 -0.6799 1.4059 -1.5669 24748TIP3 OH230817 7.707 0.437 3.180 0.6503 0.3667 -0.5870 24748TIP3 H130818 7.709 0.341 3.179 -0.7942 0.3181 -1.0326 24748TIP3 H230819 7.793 0.463 3.147 1.6884 -0.7417 1.0374 24749TIP3 OH230820 6.104 0.058 4.532 -0.0257 -0.1867 -0.3189 24749TIP3 H130821 6.124 0.072 4.440 -0.7774 -1.0611 -0.6317 24749TIP3 H230822 6.173 -0.001 4.563 -0.0217 -0.2462 -0.4404 24750TIP3 OH230823 8.457 3.936 3.724 -0.1386 0.0719 -0.6027 24750TIP3 H130824 8.440 3.858 3.671 3.3008 -0.4365 -1.1745 24750TIP3 H230825 8.407 4.006 3.681 0.1369 -0.9503 -2.7243 24751TIP3 OH230826 4.987 5.871 2.746 0.0557 -0.2732 0.0381 24751TIP3 H130827 4.988 5.966 2.753 0.7542 -0.3273 0.7857 24751TIP3 H230828 4.894 5.848 2.738 -0.1791 0.4028 0.7829 24752TIP3 OH230829 10.769 10.251 3.477 -0.0664 0.0065 -0.0023 24752TIP3 H130830 10.773 10.235 3.571 -0.8961 -1.0496 -0.1213 24752TIP3 H230831 10.676 10.266 3.458 -0.1739 -1.4552 -0.8628 24753TIP3 OH230832 4.068 1.286 1.261 -0.0868 -0.5621 0.1587 24753TIP3 H130833 4.089 1.371 1.222 -1.3457 0.3258 1.3197 24753TIP3 H230834 4.128 1.225 1.218 -0.2001 0.6349 -1.8142 24754TIP3 OH230835 3.857 6.413 1.235 0.6431 0.6475 0.6104 24754TIP3 H130836 3.890 6.478 1.172 -0.6096 1.3047 0.6103 24754TIP3 H230837 3.932 6.356 1.251 0.6405 -0.5291 -2.6726 24755TIP3 OH230838 10.453 7.392 3.312 -0.5032 -0.0217 0.2345 24755TIP3 H130839 10.496 7.478 3.311 0.9859 -0.5881 -4.0120 24755TIP3 H230840 10.384 7.399 3.247 1.6498 -2.7147 -2.6577 24756TIP3 OH230841 5.806 6.398 12.280 0.0830 -0.4892 0.0304 24756TIP3 H130842 5.874 6.450 12.323 -2.5369 0.7539 3.0696 24756TIP3 H230843 5.774 6.340 12.349 -1.7042 -1.2735 -1.4026 24757TIP3 OH230844 4.070 5.528 13.099 0.4320 -0.2943 -0.3861 24757TIP3 H130845 4.125 5.508 13.023 2.1302 0.5704 0.5567 24757TIP3 H230846 4.066 5.623 13.101 -2.0675 -0.3111 -1.0267 24758TIP3 OH230847 11.422 8.038 9.741 -0.2491 0.2942 0.7336 24758TIP3 H130848 11.367 7.970 9.778 1.1610 -1.1621 0.2494 24758TIP3 H230849 11.428 8.105 9.809 -3.3522 1.0009 0.4401 24759TIP3 OH230850 0.710 1.232 0.262 0.0963 0.1709 0.0183 24759TIP3 H130851 0.654 1.294 0.214 -0.3714 0.9986 1.5837 24759TIP3 H230852 0.792 1.280 0.276 0.3436 -0.1808 -0.2131 24760TIP3 OH230853 3.156 4.412 11.550 -0.4615 -0.2816 -0.8255 24760TIP3 H130854 3.251 4.405 11.549 -0.5672 -1.8537 -1.4647 24760TIP3 H230855 3.125 4.326 11.577 -1.6678 0.9792 2.2697 24761TIP3 OH230856 11.121 6.097 10.560 0.3592 0.6657 -0.2254 24761TIP3 H130857 11.139 6.082 10.653 -1.2874 1.5358 0.2890 24761TIP3 H230858 11.105 6.010 10.524 0.1345 0.3809 0.5315 24762TIP3 OH230859 1.922 7.418 12.928 0.2724 0.4732 0.6127 24762TIP3 H130860 1.941 7.324 12.933 -2.3466 -0.1404 0.3410 24762TIP3 H230861 1.993 7.454 12.874 -0.4838 -1.9548 -2.2551 24763TIP3 OH230862 6.683 3.874 10.366 0.4199 -0.0103 0.1472 24763TIP3 H130863 6.756 3.834 10.414 0.6609 -1.4354 -1.3117 24763TIP3 H230864 6.725 3.933 10.304 0.1923 0.6755 0.6312 24764TIP3 OH230865 4.860 8.721 11.389 -0.3625 -0.1956 0.6232 24764TIP3 H130866 4.822 8.656 11.329 0.2873 0.1255 -0.1560 24764TIP3 H230867 4.848 8.805 11.344 0.1675 0.0467 0.9193 24765TIP3 OH230868 7.973 7.088 8.571 0.2142 0.1567 -0.3895 24765TIP3 H130869 8.059 7.124 8.554 -0.0026 0.2264 -1.4157 24765TIP3 H230870 7.920 7.115 8.495 -0.5438 -0.3872 -0.0701 24766TIP3 OH230871 5.086 4.379 3.394 0.0312 0.1351 0.4822 24766TIP3 H130872 5.074 4.416 3.481 -1.9853 -0.6244 0.6023 24766TIP3 H230873 5.054 4.446 3.334 -0.3442 -0.0473 0.4716 24767TIP3 OH230874 0.945 9.524 9.314 -0.0880 0.1503 0.1894 24767TIP3 H130875 0.934 9.593 9.380 -1.0689 0.7421 -0.5689 24767TIP3 H230876 0.904 9.447 9.352 -0.5100 0.4471 0.3407 24768TIP3 OH230877 1.508 5.006 2.790 0.9311 0.4931 -0.3228 24768TIP3 H130878 1.458 5.082 2.760 -0.4863 -0.3727 -0.2768 24768TIP3 H230879 1.506 5.012 2.885 0.5357 0.2322 -0.3127 24769TIP3 OH230880 7.413 8.248 12.957 0.9785 0.2986 0.1752 24769TIP3 H130881 7.418 8.271 13.050 0.6929 -1.1197 0.5627 24769TIP3 H230882 7.340 8.300 12.924 -0.0216 -0.4099 1.1585 24770TIP3 OH230883 0.397 9.096 2.877 -0.0443 -0.1982 -0.2841 24770TIP3 H130884 0.364 9.056 2.957 1.6646 -1.1951 -0.0370 24770TIP3 H230885 0.359 9.043 2.807 -0.1942 -0.3729 -0.0732 24771TIP3 OH230886 5.102 1.887 10.661 0.4142 0.2379 0.1440 24771TIP3 H130887 5.009 1.909 10.659 0.4760 0.4525 -1.4403 24771TIP3 H230888 5.103 1.791 10.667 0.1452 0.3356 3.2389 24772TIP3 OH230889 9.520 5.436 7.727 0.3624 -0.3612 -0.1412 24772TIP3 H130890 9.465 5.513 7.742 -0.5336 -0.4623 -2.4983 24772TIP3 H230891 9.461 5.362 7.738 0.2816 -0.5202 -1.5267 24773TIP3 OH230892 4.206 8.066 10.108 0.0457 0.2724 -0.0746 24773TIP3 H130893 4.183 8.158 10.116 0.5423 0.4227 -0.3736 24773TIP3 H230894 4.145 8.031 10.043 -0.1750 0.3696 0.0760 24774TIP3 OH230895 10.377 9.602 8.389 0.2380 0.9889 -0.6973 24774TIP3 H130896 10.365 9.599 8.484 0.4187 0.2796 -0.6939 24774TIP3 H230897 10.385 9.695 8.369 1.1596 1.0984 0.1126 24775TIP3 OH230898 5.101 7.355 8.665 0.0153 -0.2311 -0.1224 24775TIP3 H130899 5.033 7.304 8.708 0.2264 -1.0356 -0.7241 24775TIP3 H230900 5.082 7.348 8.572 -0.3400 1.3601 -0.2088 24776TIP3 OH230901 6.039 8.325 12.559 -0.0421 0.0253 0.1193 24776TIP3 H130902 6.051 8.398 12.498 -1.1014 0.8878 0.9031 24776TIP3 H230903 6.035 8.366 12.645 -0.7000 -0.9632 0.5758 24777TIP3 OH230904 5.113 4.529 1.681 0.2578 0.4713 -0.6027 24777TIP3 H130905 5.050 4.469 1.643 -1.5772 0.6601 1.9203 24777TIP3 H230906 5.170 4.474 1.735 -0.8052 0.8330 0.9258 24778TIP3 OH230907 1.033 11.106 8.966 -0.2426 0.4332 -0.0961 24778TIP3 H130908 1.125 11.079 8.972 -0.7318 -1.2572 0.4269 24778TIP3 H230909 1.004 11.073 8.881 -0.2992 1.1966 -0.3751 24779TIP3 OH230910 9.399 0.722 1.195 -0.3263 -0.4245 0.0703 24779TIP3 H130911 9.415 0.771 1.275 0.2550 -1.8790 0.8955 24779TIP3 H230912 9.356 0.784 1.137 0.9899 1.2509 0.7874 24780TIP3 OH230913 5.487 6.673 9.636 -0.0880 -0.6741 -0.2159 24780TIP3 H130914 5.558 6.657 9.574 1.0889 0.9707 0.6321 24780TIP3 H230915 5.511 6.622 9.714 0.1798 -0.1070 0.0766 24781TIP3 OH230916 11.523 2.029 0.632 0.0714 -0.4702 -0.1766 24781TIP3 H130917 11.550 2.079 0.709 -2.4785 0.2790 0.3461 24781TIP3 H230918 11.580 1.953 0.631 1.1285 0.2394 1.6018 24782TIP3 OH230919 10.036 11.326 2.025 -0.0207 -0.4297 0.3851 24782TIP3 H130920 10.003 11.367 1.946 -1.6466 -1.8296 0.2968 24782TIP3 H230921 10.000 11.379 2.096 2.0250 1.2626 0.2475 24783TIP3 OH230922 3.833 8.455 0.396 -0.3395 -0.2524 0.2388 24783TIP3 H130923 3.825 8.457 0.491 1.1636 2.2116 0.3924 24783TIP3 H230924 3.927 8.454 0.380 -0.5471 1.0654 -1.2043 24784TIP3 OH230925 7.905 2.171 3.601 -0.0377 0.5275 0.3426 24784TIP3 H130926 7.900 2.092 3.547 -0.0699 0.5267 0.3469 24784TIP3 H230927 7.854 2.237 3.553 -0.1755 0.4892 0.4367 24785TIP3 OH230928 4.509 0.757 4.235 0.2496 0.6492 -0.3227 24785TIP3 H130929 4.415 0.756 4.255 -0.1417 -0.2741 -2.0084 24785TIP3 H230930 4.551 0.780 4.318 -1.2843 -1.9849 1.3467 24786TIP3 OH230931 4.976 0.528 0.966 -0.3748 0.3074 0.4438 24786TIP3 H130932 5.058 0.483 0.983 -0.2399 0.7825 1.0618 24786TIP3 H230933 4.911 0.478 1.016 -0.1748 0.9653 1.3919 24787TIP3 OH230934 4.484 5.421 3.346 -0.5454 -0.1763 -0.2290 24787TIP3 H130935 4.526 5.425 3.432 -0.6792 -0.7459 -0.1364 24787TIP3 H230936 4.539 5.362 3.295 -1.4745 -1.2823 0.0276 24788TIP3 OH230937 0.795 5.679 12.961 -0.3127 -0.3993 -0.2723 24788TIP3 H130938 0.773 5.741 12.892 -0.2204 0.2554 0.2805 24788TIP3 H230939 0.710 5.651 12.996 -0.3667 -0.8948 -0.7833 24789TIP3 OH230940 6.287 11.219 10.768 -0.1375 0.0173 -0.4386 24789TIP3 H130941 6.356 11.232 10.834 -0.0629 -0.4950 -0.4076 24789TIP3 H230942 6.274 11.124 10.767 -0.9690 0.1270 -0.3182 24790TIP3 OH230943 8.095 4.385 3.300 0.4932 -0.2181 0.0554 24790TIP3 H130944 8.019 4.334 3.274 -0.0045 0.9081 -0.8067 24790TIP3 H230945 8.106 4.449 3.229 0.7295 1.2527 1.3719 24791TIP3 OH230946 5.980 11.696 9.305 -0.0271 -0.7580 -0.1033 24791TIP3 H130947 6.058 11.745 9.330 0.6108 -1.5136 -0.5499 24791TIP3 H230948 5.988 11.613 9.353 -0.0735 -1.2023 -0.8505 24792TIP3 OH230949 4.242 7.208 11.676 -0.4667 0.2152 -0.3195 24792TIP3 H130950 4.212 7.126 11.716 0.0321 -0.0592 -0.5051 24792TIP3 H230951 4.310 7.240 11.735 -0.7495 0.5707 -0.1778 24793TIP3 OH230952 2.968 2.206 12.509 -0.1255 -0.2779 0.2046 24793TIP3 H130953 2.941 2.294 12.533 -1.1087 -0.6298 0.4266 24793TIP3 H230954 3.039 2.219 12.446 1.1058 0.6517 1.7366 24794TIP3 OH230955 7.979 0.939 4.134 0.3316 0.2119 -0.4012 24794TIP3 H130956 8.022 0.986 4.063 3.0939 -0.1565 0.9092 24794TIP3 H230957 8.024 0.968 4.213 0.1813 -2.4216 0.7496 24795TIP3 OH230958 2.231 9.631 12.182 -0.2168 0.1857 -0.5482 24795TIP3 H130959 2.316 9.667 12.158 -0.4713 0.8092 -0.5520 24795TIP3 H230960 2.233 9.540 12.152 0.7912 -0.0863 0.2933 24796TIP3 OH230961 7.228 0.109 3.133 -0.2222 0.1287 -0.1835 24796TIP3 H130962 7.264 0.137 3.049 0.4629 3.8173 1.1751 24796TIP3 H230963 7.209 0.190 3.179 -2.5020 -1.7523 2.4823 24797TIP3 OH230964 6.487 10.930 3.592 -0.3762 -0.7533 -0.1548 24797TIP3 H130965 6.545 10.872 3.543 -0.3452 -0.0304 -0.9904 24797TIP3 H230966 6.444 10.872 3.656 0.9554 -1.3661 0.2243 24798TIP3 OH230967 1.677 9.326 12.508 0.7128 0.5791 0.1044 24798TIP3 H130968 1.699 9.263 12.576 1.5191 1.6146 0.8498 24798TIP3 H230969 1.583 9.339 12.516 0.3644 -1.2168 -0.7077 24799TIP3 OH230970 9.455 4.679 4.250 0.3322 -0.0391 -0.2135 24799TIP3 H130971 9.394 4.632 4.306 1.3588 -0.5493 0.5152 24799TIP3 H230972 9.458 4.627 4.170 -0.1661 -0.0260 -0.2441 24800TIP3 OH230973 4.117 0.328 11.643 -0.2073 0.6039 0.0362 24800TIP3 H130974 4.034 0.293 11.611 0.0807 2.0817 -2.5829 24800TIP3 H230975 4.179 0.256 11.634 -0.5312 0.4556 -1.1215 24801TIP3 OH230976 1.287 7.362 11.494 -0.0405 0.6587 0.0039 24801TIP3 H130977 1.259 7.289 11.549 -0.2860 0.5402 -0.2716 24801TIP3 H230978 1.315 7.430 11.556 0.3558 0.2670 0.2573 24802TIP3 OH230979 0.467 9.177 0.892 0.3827 -0.0919 0.0543 24802TIP3 H130980 0.415 9.190 0.813 0.7562 -0.3826 -0.2514 24802TIP3 H230981 0.551 9.143 0.859 0.6667 0.1205 0.5502 24803TIP3 OH230982 7.687 11.145 1.318 0.7319 0.0363 0.0548 24803TIP3 H130983 7.730 11.230 1.329 -0.9845 1.0875 -0.8331 24803TIP3 H230984 7.600 11.158 1.354 0.0861 -1.0061 -1.0597 24804TIP3 OH230985 9.738 0.555 9.770 -0.5829 -0.0781 0.1340 24804TIP3 H130986 9.747 0.578 9.862 -2.1827 -1.4590 0.6895 24804TIP3 H230987 9.748 0.638 9.723 -0.1576 0.7055 1.5615 24805TIP3 OH230988 9.180 6.924 11.168 0.0383 0.0241 0.7438 24805TIP3 H130989 9.207 6.897 11.081 -0.4194 -0.7670 0.8321 24805TIP3 H230990 9.255 6.904 11.224 0.7518 1.5273 0.3952 24806TIP3 OH230991 10.868 3.870 2.449 -0.4955 -0.0240 0.9726 24806TIP3 H130992 10.800 3.828 2.502 -2.4705 0.9851 -0.6251 24806TIP3 H230993 10.880 3.955 2.491 -1.3483 0.3889 0.4089 24807TIP3 OH230994 1.391 8.428 1.976 0.1506 0.6638 -0.3125 24807TIP3 H130995 1.392 8.492 2.047 1.9243 1.9487 -1.3788 24807TIP3 H230996 1.483 8.405 1.963 -0.3028 -0.8867 -1.0351 24808TIP3 OH230997 0.812 2.119 8.888 0.1971 -0.3574 0.0284 24808TIP3 H130998 0.748 2.123 8.816 -0.1472 0.9334 0.3836 24808TIP3 H230999 0.814 2.027 8.912 -1.4303 -0.4615 -0.1077 24809TIP3 OH231000 6.970 8.722 3.160 0.4011 0.5628 0.0952 24809TIP3 H131001 6.905 8.717 3.229 -1.1488 0.9196 -1.2687 24809TIP3 H231002 6.980 8.816 3.142 0.7197 0.4743 -0.2117 24810TIP3 OH231003 6.773 5.302 0.403 -0.2414 0.5313 -0.0198 24810TIP3 H131004 6.842 5.296 0.470 -0.9154 1.8459 0.8323 24810TIP3 H231005 6.714 5.370 0.436 -1.7557 -0.3084 -0.9071 24811TIP3 OH231006 3.392 6.263 11.811 0.1886 -0.3827 0.5206 24811TIP3 H131007 3.434 6.312 11.882 0.1101 0.7548 -0.1921 24811TIP3 H231008 3.385 6.173 11.844 0.0730 0.1435 1.9841 24812TIP3 OH231009 11.287 7.632 3.884 0.4534 0.5052 0.2157 24812TIP3 H131010 11.202 7.589 3.868 0.7391 -0.0440 0.1358 24812TIP3 H231011 11.318 7.656 3.797 0.1002 1.2626 0.2942 24813TIP3 OH231012 7.533 3.495 1.605 -0.5119 -0.0987 0.0585 24813TIP3 H131013 7.548 3.578 1.559 0.0824 -0.6710 -0.8304 24813TIP3 H231014 7.442 3.473 1.586 -0.6004 0.2319 0.0926 24814TIP3 OH231015 9.901 1.976 3.021 0.1387 0.4079 0.5056 24814TIP3 H131016 9.812 2.005 3.002 0.0393 -1.0605 -1.6627 24814TIP3 H231017 9.956 2.053 3.009 -0.6828 0.9936 0.4904 24815TIP3 OH231018 11.347 10.490 3.930 -0.1680 -0.1377 0.2279 24815TIP3 H131019 11.442 10.493 3.944 -0.3137 1.0528 1.1853 24815TIP3 H231020 11.335 10.512 3.838 0.4925 -0.6063 0.0226 24816TIP3 OH231021 11.109 4.043 0.503 0.2647 0.0662 0.5600 24816TIP3 H131022 11.080 4.036 0.412 -0.1168 -1.2581 0.7621 24816TIP3 H231023 11.111 3.953 0.535 2.8675 0.2496 1.1292 24817TIP3 OH231024 4.986 11.376 9.316 -0.2352 0.0653 -0.0325 24817TIP3 H131025 4.891 11.370 9.322 -0.3972 1.8685 -0.1935 24817TIP3 H231026 5.014 11.416 9.398 0.1528 1.4114 -0.7912 24818TIP3 OH231027 2.019 3.367 12.832 0.0282 -0.5932 -0.3477 24818TIP3 H131028 2.071 3.425 12.776 -2.2571 2.5310 0.4917 24818TIP3 H231029 2.083 3.310 12.873 2.3663 0.6550 -2.0183 24819TIP3 OH231030 2.700 11.629 1.358 0.0644 -0.0537 0.3160 24819TIP3 H131031 2.705 11.624 1.453 1.2223 1.2175 0.3498 24819TIP3 H231032 2.734 11.544 1.328 1.3199 0.1722 1.0204 24820TIP3 OH231033 9.974 6.946 8.063 0.0245 0.6753 0.4674 24820TIP3 H131034 9.985 6.866 8.115 0.7010 0.0048 -0.6812 24820TIP3 H231035 10.063 6.973 8.041 -0.2581 -0.1740 -1.9938 24821TIP3 OH231036 1.385 8.203 10.320 0.1611 0.0337 0.7187 24821TIP3 H131037 1.392 8.111 10.292 -0.2383 0.5037 -1.0168 24821TIP3 H231038 1.415 8.253 10.245 1.9689 1.3400 2.2000 24822TIP3 OH231039 11.158 1.497 1.446 0.6917 0.2702 0.3847 24822TIP3 H131040 11.090 1.473 1.383 -0.2238 1.0230 1.0434 24822TIP3 H231041 11.150 1.431 1.516 1.2482 -0.1666 0.0395 24823TIP3 OH231042 6.665 3.486 11.048 -0.3714 1.0609 0.0215 24823TIP3 H131043 6.631 3.571 11.024 -3.3146 0.6807 2.2783 24823TIP3 H231044 6.598 3.424 11.021 -0.5586 0.0033 2.6023 24824TIP3 OH231045 5.963 3.287 11.066 -0.3451 -0.0718 0.6162 24824TIP3 H131046 5.934 3.250 11.150 1.9436 -1.4751 0.8713 24824TIP3 H231047 6.056 3.265 11.061 -0.1379 1.0462 -1.7607 24825TIP3 OH231048 11.753 9.530 9.950 0.1718 -0.2044 -0.2513 24825TIP3 H131049 11.723 9.486 10.030 -1.4320 0.6798 -0.3456 24825TIP3 H231050 11.738 9.466 9.880 -0.7973 -0.0654 -0.1829 24826TIP3 OH231051 4.977 2.945 1.454 1.2299 -0.0317 -0.2750 24826TIP3 H131052 4.942 3.013 1.512 0.6462 -0.6889 0.1721 24826TIP3 H231053 4.971 2.865 1.506 -1.5424 -1.0930 -1.9967 24827TIP3 OH231054 0.990 6.476 10.926 -0.0684 0.4690 0.3101 24827TIP3 H131055 0.933 6.447 10.997 0.0693 0.6718 0.5002 24827TIP3 H231056 0.930 6.511 10.860 -0.2692 -0.5449 -0.0692 24828TIP3 OH231057 1.748 8.588 2.382 0.3505 0.2173 0.3570 24828TIP3 H131058 1.697 8.606 2.461 -0.1817 0.2731 0.0059 24828TIP3 H231059 1.763 8.674 2.343 1.6611 0.3193 1.0222 24829TIP3 OH231060 4.829 6.419 10.471 -0.3596 -0.1127 0.4309 24829TIP3 H131061 4.779 6.366 10.533 1.1327 -0.8877 1.0256 24829TIP3 H231062 4.864 6.491 10.523 -0.9366 0.5098 -0.0163 24830TIP3 OH231063 0.958 0.879 1.890 0.1042 -0.0818 -0.5556 24830TIP3 H131064 0.881 0.910 1.842 0.7921 0.6433 -1.2155 24830TIP3 H231065 0.936 0.894 1.982 -0.4106 0.4359 -0.7564 24831TIP3 OH231066 9.121 8.192 2.829 -0.2633 -0.4365 0.2393 24831TIP3 H131067 9.182 8.216 2.760 -0.7399 -1.9412 -0.7531 24831TIP3 H231068 9.042 8.163 2.782 -1.1628 -0.0579 1.4526 24832TIP3 OH231069 3.930 8.359 4.730 0.0008 -0.4506 -0.1175 24832TIP3 H131070 3.877 8.324 4.802 0.6072 0.0970 0.6211 24832TIP3 H231071 3.881 8.338 4.651 -1.4485 0.2914 0.5466 24833TIP3 OH231072 4.784 5.060 4.843 0.2468 -0.1324 -0.6615 24833TIP3 H131073 4.817 4.997 4.908 -0.5589 -2.4060 -2.3135 24833TIP3 H231074 4.730 5.120 4.894 0.0032 -1.5566 0.8576 24834TIP3 OH231075 4.020 0.092 13.178 0.2753 0.0141 0.5128 24834TIP3 H131076 3.931 0.102 13.145 0.2355 -0.2678 0.5343 24834TIP3 H231077 4.056 0.020 13.127 0.2195 -0.4140 1.0758 24835TIP3 OH231078 3.741 4.639 3.576 0.4161 -0.4409 0.3752 24835TIP3 H131079 3.691 4.583 3.516 -1.6969 0.6316 1.0096 24835TIP3 H231080 3.709 4.727 3.557 3.2149 0.5560 -0.1820 24836TIP3 OH231081 6.736 10.655 3.498 0.3788 0.6952 0.1009 24836TIP3 H131082 6.718 10.690 3.411 0.0473 -0.7899 -0.4677 24836TIP3 H231083 6.829 10.673 3.513 0.2223 1.7479 -0.1766 24837TIP3 OH231084 2.896 3.694 10.913 1.1156 0.1151 -0.0406 24837TIP3 H131085 2.880 3.622 10.974 2.7335 -0.8045 -0.6231 24837TIP3 H231086 2.987 3.720 10.929 0.8058 1.5283 -0.3796 24838TIP3 OH231087 2.138 7.471 10.959 0.4938 -0.2874 0.5239 24838TIP3 H131088 2.075 7.401 10.941 0.8677 -0.5624 0.2849 24838TIP3 H231089 2.216 7.447 10.909 0.6803 0.2167 0.5689 24839TIP3 OH231090 3.997 9.673 0.583 -0.0500 -0.2223 -0.8211 24839TIP3 H131091 4.044 9.730 0.644 -0.1750 -1.8642 0.8904 24839TIP3 H231092 4.043 9.684 0.500 1.2957 0.6597 0.0070 24840TIP3 OH231093 0.037 9.837 10.435 -0.6712 -0.4604 -0.2910 24840TIP3 H131094 0.022 9.820 10.342 -1.3883 0.6448 -0.3929 24840TIP3 H231095 -0.008 9.920 10.452 0.6740 0.0900 0.7158 24841TIP3 OH231096 4.919 10.746 0.557 -0.2881 0.5667 0.1165 24841TIP3 H131097 4.921 10.835 0.593 -1.6141 0.5242 0.3552 24841TIP3 H231098 4.909 10.759 0.463 1.2169 0.6598 -0.0581 24842TIP3 OH231099 8.123 8.868 12.117 -0.1439 0.1688 -0.4077 24842TIP3 H131100 8.096 8.857 12.208 -0.4932 -1.7165 -0.6976 24842TIP3 H231101 8.167 8.786 12.095 -2.2379 -0.4551 -2.6555 24843TIP3 OH231102 6.711 1.162 4.842 -0.6348 -0.3513 -0.0497 24843TIP3 H131103 6.656 1.208 4.778 -0.3298 -1.4604 -1.1503 24843TIP3 H231104 6.779 1.121 4.789 -0.1515 -0.9906 1.0407 24844TIP3 OH231105 0.513 8.932 3.902 -0.1579 -0.5094 -0.1348 24844TIP3 H131106 0.576 8.993 3.863 -0.0233 -0.5208 0.0673 24844TIP3 H231107 0.432 8.983 3.909 0.5851 0.4818 2.3583 24845TIP3 OH231108 5.627 6.536 11.959 0.1087 -0.2344 0.2917 24845TIP3 H131109 5.660 6.525 11.870 0.4037 1.2599 0.1858 24845TIP3 H231110 5.533 6.550 11.948 -0.2352 -2.1248 0.4136 24846TIP3 OH231111 7.541 7.944 0.534 0.1385 0.3192 -0.2424 24846TIP3 H131112 7.566 7.868 0.481 -1.6284 0.0134 -0.7062 24846TIP3 H231113 7.625 7.985 0.558 1.1255 -1.6385 -0.1312 24847TIP3 OH231114 5.935 7.486 10.120 0.5245 0.3309 -0.1774 24847TIP3 H131115 5.937 7.579 10.097 -3.0031 0.3918 -0.7701 24847TIP3 H231116 5.913 7.442 10.038 0.4474 -0.8267 0.4497 24848TIP3 OH231117 6.435 6.774 2.247 -0.6922 -0.2952 0.4631 24848TIP3 H131118 6.528 6.767 2.228 -0.8620 0.8928 -1.0332 24848TIP3 H231119 6.429 6.843 2.313 -0.3907 -1.8291 2.1691 24849TIP3 OH231120 2.609 7.931 0.931 -0.1306 -0.0867 0.5778 24849TIP3 H131121 2.542 7.938 0.863 -0.6476 -0.2209 1.0686 24849TIP3 H231122 2.561 7.941 1.014 0.3162 -1.0583 0.9690 24850TIP3 OH231123 8.788 9.719 12.642 0.3713 -0.2206 0.1463 24850TIP3 H131124 8.838 9.785 12.690 1.9573 -0.8483 -0.5608 24850TIP3 H231125 8.854 9.656 12.612 -0.8532 -1.0670 -0.8825 24851TIP3 OH231126 8.515 3.792 3.185 0.5400 -0.0656 -0.6438 24851TIP3 H131127 8.607 3.765 3.177 0.2610 -0.6432 -2.1675 24851TIP3 H231128 8.513 3.880 3.149 0.1425 -0.8717 -2.7280 24852TIP3 OH231129 3.477 4.732 12.124 -0.1041 -0.1659 -0.5652 24852TIP3 H131130 3.417 4.665 12.092 0.7488 -1.9805 1.4443 24852TIP3 H231131 3.564 4.693 12.117 0.4699 0.9177 0.2022 24853TIP3 OH231132 4.937 3.399 1.288 -0.1411 0.2018 -0.2438 24853TIP3 H131133 4.987 3.480 1.298 -1.6795 1.0896 0.7830 24853TIP3 H231134 4.954 3.371 1.198 0.5414 1.6025 -0.5793 24854TIP3 OH231135 8.099 11.364 1.326 -0.0530 0.1346 -0.1273 24854TIP3 H131136 8.066 11.415 1.399 0.3098 0.6795 -0.3373 24854TIP3 H231137 8.126 11.429 1.261 1.7950 -0.2455 0.1918 24855TIP3 OH231138 11.572 0.475 2.364 0.0655 -0.0749 -0.0352 24855TIP3 H131139 11.480 0.477 2.338 0.0150 -1.4615 -0.0272 24855TIP3 H231140 11.593 0.382 2.372 1.1267 0.2384 1.1969 24856TIP3 OH231141 7.661 3.781 8.075 -0.1400 0.6643 0.6889 24856TIP3 H131142 7.699 3.830 8.002 -2.7776 -0.6778 -1.7926 24856TIP3 H231143 7.734 3.733 8.112 1.7318 3.1895 0.5504 24857TIP3 OH231144 9.595 9.225 8.858 0.5643 0.1577 0.1025 24857TIP3 H131145 9.613 9.208 8.765 0.0738 -0.0833 0.0478 24857TIP3 H231146 9.506 9.192 8.871 -1.3375 4.4229 -0.4617 24858TIP3 OH231147 1.334 8.432 0.184 -0.3218 0.2230 0.1677 24858TIP3 H131148 1.311 8.524 0.175 0.8913 0.4312 -1.2220 24858TIP3 H231149 1.287 8.403 0.263 -0.5987 2.0434 0.7221 24859TIP3 OH231150 7.986 0.656 10.077 0.1389 -0.6863 0.3162 24859TIP3 H131151 7.949 0.591 10.135 -0.0727 -0.7823 0.0774 24859TIP3 H231152 7.937 0.736 10.096 1.7492 -0.0589 2.0386 24860TIP3 OH231153 8.896 2.856 9.218 0.7122 -0.6790 0.0647 24860TIP3 H131154 8.904 2.871 9.124 0.8606 0.6712 0.2661 24860TIP3 H231155 8.810 2.815 9.229 0.6146 -0.6751 -0.6307 24861TIP3 OH231156 7.754 9.998 1.383 -0.1447 0.2871 0.0811 24861TIP3 H131157 7.819 9.941 1.425 1.9161 1.0058 -1.9289 24861TIP3 H231158 7.698 10.026 1.455 1.2172 -1.0965 1.7943 24862TIP3 OH231159 9.190 0.339 12.626 -0.3076 0.3784 0.8343 24862TIP3 H131160 9.159 0.252 12.602 2.4831 -1.5744 3.6075 24862TIP3 H231161 9.143 0.360 12.707 -1.8395 2.1158 -0.4128 24863TIP3 OH231162 7.298 8.316 3.099 0.7284 -0.4819 -0.3223 24863TIP3 H131163 7.392 8.308 3.083 0.8763 1.0323 -0.3849 24863TIP3 H231164 7.277 8.405 3.071 -0.2828 -0.0079 1.7118 24864TIP3 OH231165 7.634 2.507 8.598 -0.0773 -0.0664 0.0433 24864TIP3 H131166 7.594 2.424 8.626 -2.2538 -0.5215 -3.7950 24864TIP3 H231167 7.560 2.565 8.583 1.1954 1.3662 -0.8580 24865TIP3 OH231168 1.947 7.528 3.119 0.0388 -0.0949 -0.0946 24865TIP3 H131169 1.975 7.559 3.205 -0.4141 -0.3285 0.1370 24865TIP3 H231170 1.975 7.436 3.117 -0.8926 -0.3905 0.2218 24866TIP3 OH231171 5.999 5.280 12.023 0.8326 -0.0896 -0.2784 24866TIP3 H131172 6.038 5.235 11.948 1.6153 -1.1534 0.7160 24866TIP3 H231173 6.024 5.226 12.099 1.4236 1.7621 0.9314 24867TIP3 OH231174 4.579 5.563 0.645 -0.1687 0.6456 0.3448 24867TIP3 H131175 4.653 5.543 0.587 -1.2177 -0.3478 -0.7133 24867TIP3 H231176 4.528 5.628 0.596 0.0256 1.3919 1.1082 24868TIP3 OH231177 7.404 4.984 12.165 -0.1769 -0.1725 0.1537 24868TIP3 H131178 7.447 4.993 12.080 0.4025 -0.1533 0.4426 24868TIP3 H231179 7.396 5.074 12.198 1.5045 -0.3085 1.0341 24869TIP3 OH231180 3.000 9.321 11.455 0.4653 -0.0859 -0.2020 24869TIP3 H131181 2.926 9.314 11.515 0.4826 -1.9586 -0.3402 24869TIP3 H231182 3.016 9.416 11.447 0.4549 0.2497 2.6905 24870TIP3 OH231183 5.431 5.529 3.405 -0.0470 0.3993 0.4071 24870TIP3 H131184 5.398 5.440 3.417 0.4582 0.1175 -0.2186 24870TIP3 H231185 5.369 5.569 3.344 -0.2585 0.4746 0.6674 24871TIP3 OH231186 2.144 2.385 12.945 0.2835 0.5548 -0.2922 24871TIP3 H131187 2.094 2.308 12.972 2.0162 -0.7296 -0.5781 24871TIP3 H231188 2.096 2.419 12.869 -0.5817 -0.1300 -0.0748 24872TIP3 OH231189 4.635 9.632 3.781 -0.6029 0.5749 -0.4744 24872TIP3 H131190 4.609 9.540 3.778 1.3303 -0.0012 -1.3566 24872TIP3 H231191 4.707 9.639 3.718 0.3876 2.3179 0.7428 24873TIP3 OH231192 0.254 1.124 10.877 0.0890 -0.8167 0.1098 24873TIP3 H131193 0.211 1.130 10.792 -0.5165 -1.9104 0.3287 24873TIP3 H231194 0.202 1.178 10.935 -0.5926 -1.5616 0.2061 24874TIP3 OH231195 2.410 10.248 9.819 0.1141 0.2324 -0.6454 24874TIP3 H131196 2.320 10.257 9.788 0.4924 0.5390 -1.7023 24874TIP3 H231197 2.461 10.304 9.760 1.1143 -0.6565 -0.6511 24875TIP3 OH231198 3.739 5.041 12.267 0.4662 -0.1340 0.5148 24875TIP3 H131199 3.756 5.133 12.288 0.1358 0.2747 -0.8650 24875TIP3 H231200 3.668 5.015 12.325 0.7314 0.3997 1.0865 24876TIP3 OH231201 11.731 6.112 2.679 -0.1344 -0.0647 0.3629 24876TIP3 H131202 11.772 6.105 2.765 0.8207 1.3030 0.0577 24876TIP3 H231203 11.646 6.069 2.689 0.1661 -0.3700 1.8396 24877TIP3 OH231204 0.192 11.578 3.488 -0.3818 -0.2660 0.7130 24877TIP3 H131205 0.139 11.623 3.422 -0.6066 -2.4498 -0.7038 24877TIP3 H231206 0.279 11.615 3.477 -0.4427 -0.4861 -0.7538 24878TIP3 OH231207 4.358 0.224 9.409 0.8606 -0.4479 0.2096 24878TIP3 H131208 4.378 0.306 9.454 -2.3171 1.0752 -0.8824 24878TIP3 H231209 4.404 0.230 9.325 -2.5696 2.3840 -1.7332 24879TIP3 OH231210 2.130 4.946 10.617 0.7377 0.2208 0.0127 24879TIP3 H131211 2.203 4.924 10.675 1.3520 -0.2846 -0.9149 24879TIP3 H231212 2.052 4.929 10.669 1.2067 -2.2289 0.0643 24880TIP3 OH231213 10.351 7.996 9.323 -0.0303 -0.7396 0.4162 24880TIP3 H131214 10.334 8.009 9.417 0.7972 1.3791 0.3332 24880TIP3 H231215 10.310 8.072 9.281 0.8497 -0.9093 -0.7848 24881TIP3 OH231216 9.965 10.546 10.034 -0.1602 0.6868 0.7959 24881TIP3 H131217 10.013 10.492 9.972 -1.4528 -1.1167 1.2973 24881TIP3 H231218 10.018 10.625 10.044 1.9868 -0.6470 0.3314 24882TIP3 OH231219 5.330 7.301 12.240 0.3310 -0.0855 0.1719 24882TIP3 H131220 5.332 7.286 12.334 0.6456 0.3341 0.2379 24882TIP3 H231221 5.406 7.357 12.223 -0.3440 0.7397 -0.1721 24883TIP3 OH231222 1.626 7.349 10.098 0.4201 0.4794 0.1219 24883TIP3 H131223 1.719 7.349 10.123 -0.0581 1.4005 2.1238 24883TIP3 H231224 1.594 7.263 10.124 0.4659 0.5842 0.5370 24884TIP3 OH231225 2.521 9.073 0.867 -0.1234 0.1449 -0.1324 24884TIP3 H131226 2.457 9.055 0.937 1.3875 -2.8863 0.6330 24884TIP3 H231227 2.606 9.053 0.906 1.1921 2.2395 -1.7090 24885TIP3 OH231228 7.035 2.689 3.128 -0.0760 0.2616 0.2587 24885TIP3 H131229 7.020 2.607 3.081 -0.1509 -1.2104 2.7219 24885TIP3 H231230 7.004 2.673 3.217 1.1420 2.5210 1.1873 24886TIP3 OH231231 4.677 9.194 4.700 0.1985 -0.2342 0.0031 24886TIP3 H131232 4.722 9.234 4.774 -0.3915 -0.9542 0.7713 24886TIP3 H231233 4.736 9.126 4.669 0.6034 0.3011 -0.4417 24887TIP3 OH231234 6.334 5.925 12.086 -0.6653 -0.1430 0.0265 24887TIP3 H131235 6.415 5.968 12.058 1.7230 -1.4381 4.0587 24887TIP3 H231236 6.274 5.997 12.104 0.5884 1.0478 -0.3570 24888TIP3 OH231237 0.695 4.280 12.233 0.2483 0.2175 -0.5157 24888TIP3 H131238 0.648 4.233 12.302 1.1682 -0.7103 -0.4998 24888TIP3 H231239 0.753 4.339 12.280 0.6007 -0.1409 -0.4978 24889TIP3 OH231240 1.949 6.144 0.690 -0.1082 0.0292 0.1839 24889TIP3 H131241 1.915 6.155 0.602 -2.0651 1.2722 1.0130 24889TIP3 H231242 1.871 6.137 0.745 0.9692 1.7419 2.0841 24890TIP3 OH231243 0.413 1.892 2.752 0.0099 0.9280 -0.0518 24890TIP3 H131244 0.392 1.809 2.710 -1.4813 1.3440 -0.1698 24890TIP3 H231245 0.338 1.911 2.808 0.9729 1.4928 1.1061 24891TIP3 OH231246 9.694 9.746 0.652 -0.4332 0.3933 -0.0525 24891TIP3 H131247 9.719 9.717 0.740 -1.8332 0.0489 0.2545 24891TIP3 H231248 9.775 9.781 0.614 0.8362 -1.8786 0.3817 24892TIP3 OH231249 8.165 7.064 1.373 0.0691 -1.1193 -0.4262 24892TIP3 H131250 8.205 7.125 1.435 -0.2182 -0.1277 -1.1906 24892TIP3 H231251 8.168 6.980 1.418 0.1190 -0.4821 0.8190 24893TIP3 OH231252 1.178 2.153 0.810 -0.0098 -0.1140 1.2436 24893TIP3 H131253 1.200 2.222 0.747 0.0046 0.0052 1.3785 24893TIP3 H231254 1.263 2.118 0.837 -0.0419 -0.8035 0.4943 24894TIP3 OH231255 0.582 7.144 0.149 -0.6215 -0.3387 -0.3506 24894TIP3 H131256 0.643 7.157 0.076 -1.5484 -1.7476 -1.4296 24894TIP3 H231257 0.524 7.220 0.146 -1.3743 -0.9320 -1.8583 24895TIP3 OH231258 1.819 7.194 8.615 0.3653 0.7730 -0.4688 24895TIP3 H131259 1.761 7.248 8.669 0.1213 0.4006 -0.3606 24895TIP3 H231260 1.772 7.112 8.602 0.8870 0.4452 -0.3348 24896TIP3 OH231261 7.506 1.614 13.042 0.3147 0.5730 0.4307 24896TIP3 H131262 7.557 1.694 13.037 0.4627 0.4433 -0.3441 24896TIP3 H231263 7.532 1.574 13.125 -0.8047 1.9982 1.5169 24897TIP3 OH231264 7.927 3.014 4.661 0.6316 0.0217 0.2097 24897TIP3 H131265 7.927 2.919 4.647 -0.7600 0.1456 -0.7841 24897TIP3 H231266 7.880 3.026 4.743 -0.2598 -0.0883 -0.2760 24898TIP3 OH231267 7.992 3.894 11.057 -0.0626 -0.3097 -0.3621 24898TIP3 H131268 7.949 3.909 11.140 -0.4060 -0.5904 -0.4835 24898TIP3 H231269 8.037 3.976 11.037 0.9419 -0.5876 0.6270 24899TIP3 OH231270 3.262 0.048 9.853 0.0985 -0.0549 -0.2175 24899TIP3 H131271 3.230 0.105 9.923 1.0303 1.7142 -1.1596 24899TIP3 H231272 3.357 0.045 9.866 0.1776 -0.4588 -0.8477 24900TIP3 OH231273 6.234 9.805 1.071 0.0053 0.4668 0.0278 24900TIP3 H131274 6.227 9.873 1.138 -1.0138 -0.8377 1.3135 24900TIP3 H231275 6.147 9.802 1.031 0.2145 0.3040 -0.4192 24901TIP3 OH231276 6.925 3.213 3.851 0.3932 -0.4688 0.0479 24901TIP3 H131277 6.837 3.187 3.824 -0.0435 0.3758 0.6511 24901TIP3 H231278 6.938 3.300 3.812 1.3687 -1.0050 -0.9015 24902TIP3 OH231279 10.902 2.928 1.253 0.4970 0.1701 0.0661 24902TIP3 H131280 10.901 3.004 1.195 -0.5981 0.5497 0.5609 24902TIP3 H231281 10.820 2.882 1.235 -0.6016 1.0995 2.3076 24903TIP3 OH231282 4.193 7.277 13.090 0.5691 0.3303 -0.0568 24903TIP3 H131283 4.124 7.309 13.032 -0.6706 0.1925 1.2702 24903TIP3 H231284 4.226 7.198 13.047 0.9742 1.2328 -1.4562 24904TIP3 OH231285 3.337 6.065 2.824 0.0903 0.0540 -0.5782 24904TIP3 H131286 3.244 6.049 2.840 -0.3034 0.7414 -1.9991 24904TIP3 H231287 3.339 6.127 2.752 1.6527 0.9896 0.2092 24905TIP3 OH231288 4.934 5.833 0.997 -0.5379 0.2468 -0.0187 24905TIP3 H131289 5.010 5.838 0.940 -1.0977 2.2926 -0.6643 24905TIP3 H231290 4.929 5.741 1.022 1.0623 -0.2714 -1.4256 24906TIP3 OH231291 5.207 1.049 1.907 -0.2768 -0.2673 0.1955 24906TIP3 H131292 5.167 1.131 1.936 2.0339 0.9208 0.2766 24906TIP3 H231293 5.255 1.018 1.984 -0.2764 -1.1652 -0.1517 24907TIP3 OH231294 0.476 10.979 9.273 -0.0645 0.0402 0.4173 24907TIP3 H131295 0.526 10.978 9.354 1.2419 0.1715 -0.3571 24907TIP3 H231296 0.501 10.898 9.228 -1.4771 -0.4836 0.5418 24908TIP3 OH231297 0.069 1.547 2.676 0.2816 0.0599 -0.1667 24908TIP3 H131298 0.053 1.478 2.742 0.6965 0.2546 0.1443 24908TIP3 H231299 0.161 1.571 2.690 0.1672 0.5977 -0.3539 24909TIP3 OH231300 4.252 6.127 10.118 0.4990 -0.1831 0.6375 24909TIP3 H131301 4.217 6.070 10.186 0.0924 -1.7250 -0.8295 24909TIP3 H231302 4.344 6.139 10.143 0.5492 -1.3244 1.0673 24910TIP3 OH231303 3.661 3.770 13.098 -0.2471 0.7070 0.0132 24910TIP3 H131304 3.749 3.768 13.061 0.2049 0.2256 1.0763 24910TIP3 H231305 3.605 3.801 13.026 0.3071 -1.8605 -1.6291 24911TIP3 OH231306 1.076 9.267 1.119 -0.4544 -0.0814 -0.2596 24911TIP3 H131307 1.118 9.296 1.038 -1.0376 -0.5809 -0.7569 24911TIP3 H231308 1.086 9.171 1.118 -0.1691 -0.0622 0.4300 24912TIP3 OH231309 7.006 1.214 0.193 0.4435 0.0444 -0.4189 24912TIP3 H131310 7.081 1.255 0.237 0.1049 1.6456 -1.2701 24912TIP3 H231311 7.008 1.249 0.104 -1.7025 0.6788 -0.2768 24913TIP3 OH231312 9.651 7.708 8.790 0.1639 0.0036 -0.1937 24913TIP3 H131313 9.573 7.762 8.797 -0.4806 -1.0423 1.1440 24913TIP3 H231314 9.718 7.767 8.753 -0.4467 1.7783 1.3814 24914TIP3 OH231315 9.666 4.656 9.081 -0.0929 -0.1001 0.0068 24914TIP3 H131316 9.728 4.632 9.012 -0.2123 -1.1181 0.2376 24914TIP3 H231317 9.665 4.752 9.080 0.9501 -0.0804 -0.4669 24915TIP3 OH231318 4.658 5.027 2.187 0.3113 0.3299 0.6144 24915TIP3 H131319 4.698 4.941 2.171 -0.2998 0.2199 -0.4212 24915TIP3 H231320 4.703 5.086 2.127 0.2374 0.5907 0.8138 24916TIP3 OH231321 10.075 9.607 11.873 0.1690 0.3051 0.2478 24916TIP3 H131322 10.102 9.520 11.900 -1.7555 -0.0972 1.0229 24916TIP3 H231323 9.982 9.598 11.852 0.6682 1.4116 -3.0565 24917TIP3 OH231324 2.052 9.897 13.194 0.4347 0.1717 -0.4092 24917TIP3 H131325 2.066 9.805 13.169 1.2420 -0.1266 1.0074 24917TIP3 H231326 2.130 9.943 13.163 0.4276 0.2153 -0.3621 24918TIP3 OH231327 3.185 1.646 2.576 0.1997 0.2053 0.4768 24918TIP3 H131328 3.169 1.579 2.642 -2.6719 -2.0607 -2.2013 24918TIP3 H231329 3.114 1.710 2.589 -0.8065 -0.6186 -0.7212 24919TIP3 OH231330 9.305 4.477 4.373 -0.0253 -0.3112 -0.1767 24919TIP3 H131331 9.354 4.485 4.455 -0.7223 1.0175 0.1312 24919TIP3 H231332 9.216 4.457 4.400 -0.0573 -0.8654 -0.6658 24920TIP3 OH231333 4.436 4.361 11.087 0.3157 -0.1459 0.0024 24920TIP3 H131334 4.414 4.302 11.160 0.5990 0.4136 0.5498 24920TIP3 H231335 4.352 4.401 11.064 0.5276 1.1767 1.3728 24921TIP3 OH231336 10.830 9.309 1.227 -0.6387 0.0687 0.2467 24921TIP3 H131337 10.885 9.327 1.150 0.2696 1.4856 1.1739 24921TIP3 H231338 10.848 9.382 1.286 0.5724 -2.1975 2.8751 24922TIP3 OH231339 4.823 4.229 11.151 -0.1815 0.6354 0.6610 24922TIP3 H131340 4.872 4.310 11.136 1.7471 -0.6058 -0.1283 24922TIP3 H231341 4.877 4.179 11.212 -0.7465 -0.5704 0.2013 24923TIP3 OH231342 4.563 1.896 8.573 -0.2786 0.1070 0.3975 24923TIP3 H131343 4.485 1.933 8.614 -0.2172 0.7583 -0.0569 24923TIP3 H231344 4.532 1.819 8.526 -0.2131 -1.1615 2.3365 24924TIP3 OH231345 5.990 11.352 11.692 -0.0925 0.0258 -0.3421 24924TIP3 H131346 6.059 11.290 11.716 -0.0470 0.3317 0.3421 24924TIP3 H231347 5.948 11.374 11.775 -1.0883 -0.2410 -0.7641 24925TIP3 OH231348 6.611 6.513 10.674 -0.0846 0.0207 0.4775 24925TIP3 H131349 6.665 6.564 10.733 -0.3811 0.9492 -0.0240 24925TIP3 H231350 6.671 6.484 10.605 -0.1937 1.0699 -0.0927 24926TIP3 OH231351 11.259 2.262 10.551 -0.5432 -0.1781 0.1294 24926TIP3 H131352 11.321 2.324 10.514 1.5170 -0.8865 2.1815 24926TIP3 H231353 11.200 2.315 10.604 0.2042 0.2133 0.5786 24927TIP3 OH231354 8.012 11.064 8.860 0.2320 0.0933 0.0542 24927TIP3 H131355 7.944 11.130 8.849 -0.1488 -0.0008 1.5281 24927TIP3 H231356 7.964 10.985 8.886 0.6816 -0.7919 -1.6934 24928TIP3 OH231357 7.070 4.722 8.273 0.5871 0.0142 0.3035 24928TIP3 H131358 7.046 4.798 8.326 -1.9913 0.6084 -1.5133 24928TIP3 H231359 7.072 4.649 8.335 0.5719 1.1219 1.6656 24929TIP3 OH231360 3.724 9.595 0.091 0.0925 -0.5938 -0.1448 24929TIP3 H131361 3.806 9.614 0.135 -0.1817 -0.0232 0.1438 24929TIP3 H231362 3.734 9.633 0.003 0.6137 -1.6702 -0.5647 24930TIP3 OH231363 0.732 5.478 12.014 -0.2894 0.3065 -0.0300 24930TIP3 H131364 0.650 5.528 12.017 1.6600 3.7694 0.6138 24930TIP3 H231365 0.741 5.442 12.102 -0.4823 1.1186 0.3357 24931TIP3 OH231366 9.665 10.385 11.677 -0.0252 0.0362 -0.6681 24931TIP3 H131367 9.662 10.391 11.773 0.4334 0.4898 -0.6737 24931TIP3 H231368 9.581 10.348 11.652 -0.8262 1.4774 -0.1981 24932TIP3 OH231369 0.461 7.064 9.002 0.2212 0.3404 -0.2189 24932TIP3 H131370 0.435 6.978 8.969 2.2291 -0.1994 -0.5535 24932TIP3 H231371 0.383 7.097 9.046 -1.0681 -0.9808 -1.3888 24933TIP3 OH231372 4.007 10.248 1.382 -0.8217 0.6385 0.5188 24933TIP3 H131373 4.102 10.250 1.383 -0.8389 1.9388 0.8976 24933TIP3 H231374 3.981 10.271 1.471 -1.4923 1.2709 0.1710 24934TIP3 OH231375 2.419 10.189 10.831 0.3652 0.5617 -0.3897 24934TIP3 H131376 2.415 10.112 10.887 -1.1748 0.1056 -1.0726 24934TIP3 H231377 2.499 10.234 10.857 0.2195 -0.1716 1.4617 24935TIP3 OH231378 7.514 2.662 12.673 0.6209 0.6705 0.8129 24935TIP3 H131379 7.493 2.746 12.713 1.2720 0.8245 0.8487 24935TIP3 H231380 7.470 2.597 12.728 -0.8310 1.0324 0.1385 24936TIP3 OH231381 10.531 4.152 0.849 -0.1574 -0.1146 -0.3948 24936TIP3 H131382 10.449 4.104 0.840 -0.3678 0.3047 -0.7812 24936TIP3 H231383 10.553 4.145 0.941 -1.2032 0.6795 -0.0599 24937TIP3 OH231384 7.007 7.633 1.039 0.1117 0.1857 -0.2146 24937TIP3 H131385 6.985 7.721 1.070 -0.6406 -0.4970 1.2918 24937TIP3 H231386 6.968 7.627 0.952 -1.6741 0.6472 0.5114 24938TIP3 OH231387 5.304 1.910 2.956 -0.0387 0.1348 -0.2308 24938TIP3 H131388 5.262 1.879 2.875 -0.9260 -0.3354 0.3867 24938TIP3 H231389 5.397 1.914 2.935 -0.3811 1.1531 -1.6256 24939TIP3 OH231390 2.431 4.422 2.955 -0.4308 0.0835 0.1771 24939TIP3 H131391 2.345 4.382 2.938 -0.7205 0.5830 0.4183 24939TIP3 H231392 2.489 4.349 2.974 -1.0036 -0.2105 0.8527 24940TIP3 OH231393 5.786 11.205 3.073 0.2323 -0.0981 -0.2528 24940TIP3 H131394 5.713 11.226 3.131 0.3022 -2.2876 0.6894 24940TIP3 H231395 5.861 11.193 3.131 0.9624 0.3797 -1.0649 24941TIP3 OH231396 9.141 5.911 2.107 -0.0369 -0.6283 0.6360 24941TIP3 H131397 9.138 5.843 2.040 2.0286 -0.5413 0.3883 24941TIP3 H231398 9.060 5.961 2.094 1.5002 1.2168 -3.7870 24942TIP3 OH231399 6.565 3.831 0.900 -0.0777 -0.3794 -0.1330 24942TIP3 H131400 6.620 3.865 0.830 1.2775 -1.9718 0.0938 24942TIP3 H231401 6.564 3.900 0.966 2.4407 -0.6212 0.2478 24943TIP3 OH231402 10.077 0.783 2.421 -0.1569 0.0351 0.2269 24943TIP3 H131403 10.029 0.815 2.497 -0.0522 1.2014 -0.1785 24943TIP3 H231404 10.157 0.835 2.418 0.3632 -0.7564 -0.0562 24944TIP3 OH231405 4.133 9.630 1.700 -0.2038 -0.4586 0.2755 24944TIP3 H131406 4.105 9.638 1.609 0.2319 -0.8903 0.0945 24944TIP3 H231407 4.169 9.716 1.722 -1.0173 -0.1104 0.2947 24945TIP3 OH231408 10.258 10.952 1.728 0.1372 -0.3219 0.2952 24945TIP3 H131409 10.306 10.967 1.646 -0.7900 2.2483 0.1343 24945TIP3 H231410 10.315 10.988 1.796 0.2850 -1.1786 0.6367 24946TIP3 OH231411 9.678 4.955 3.381 -0.1217 0.0756 -0.4242 24946TIP3 H131412 9.612 4.899 3.421 0.7003 -0.4540 0.2351 24946TIP3 H231413 9.708 4.905 3.305 -0.4008 0.2679 -0.6616 24947TIP3 OH231414 0.193 7.830 0.069 0.3303 0.0396 0.2796 24947TIP3 H131415 0.164 7.921 0.078 -0.7820 -0.4048 1.4942 24947TIP3 H231416 0.211 7.820 -0.024 -0.7024 1.1731 -0.0744 24948TIP3 OH231417 9.107 2.769 2.943 0.8201 0.3856 -0.2809 24948TIP3 H131418 9.078 2.846 2.991 0.3221 -0.5494 0.9787 24948TIP3 H231419 9.036 2.750 2.881 0.9042 0.8641 -0.5288 24949TIP3 OH231420 8.884 6.864 12.892 0.0889 -0.0613 0.4574 24949TIP3 H131421 8.940 6.931 12.852 0.1726 -0.9973 -1.0983 24949TIP3 H231422 8.815 6.914 12.936 0.4593 1.0541 -0.1710 24950TIP3 OH231423 4.112 10.032 12.052 -0.3239 -0.1626 0.2471 24950TIP3 H131424 4.144 9.945 12.030 -2.9897 -1.2982 0.3847 24950TIP3 H231425 4.054 10.055 11.979 1.9396 2.5569 -0.9074 24951TIP3 OH231426 6.158 9.182 10.786 0.1441 -0.3048 -0.6540 24951TIP3 H131427 6.198 9.108 10.742 0.0465 -0.9339 0.3040 24951TIP3 H231428 6.153 9.250 10.718 1.2240 -0.7918 -1.2451 24952TIP3 OH231429 10.928 11.615 2.603 0.0241 0.1213 0.1023 24952TIP3 H131430 10.914 11.520 2.602 0.2467 0.0910 -0.1323 24952TIP3 H231431 10.876 11.646 2.677 0.5344 -0.2725 0.6306 24953TIP3 OH231432 8.797 7.223 0.312 -0.4878 -0.5278 -0.1813 24953TIP3 H131433 8.816 7.165 0.386 0.0178 -0.1923 -0.0475 24953TIP3 H231434 8.875 7.217 0.257 -0.6467 -0.3660 -0.4238 24954TIP3 OH231435 2.888 10.360 1.164 0.6563 0.3309 0.4438 24954TIP3 H131436 2.891 10.359 1.069 1.5901 -1.4583 0.4515 24954TIP3 H231437 2.980 10.369 1.191 0.2284 3.4013 1.2431 24955TIP3 OH231438 11.660 6.944 12.851 0.1211 0.0188 -0.3789 24955TIP3 H131439 11.691 7.025 12.809 0.0634 -0.2104 -0.8662 24955TIP3 H231440 11.740 6.893 12.866 0.2567 0.5285 0.7188 24956TIP3 OH231441 5.822 10.847 4.154 0.0615 -0.1997 -0.1307 24956TIP3 H131442 5.908 10.846 4.195 -0.1349 1.2570 0.3828 24956TIP3 H231443 5.815 10.763 4.111 1.9461 -0.1545 -0.6042 24957TIP3 OH231444 11.214 6.910 2.147 0.7765 0.3551 -0.6500 24957TIP3 H131445 11.220 6.961 2.227 0.7888 -0.1053 -0.3508 24957TIP3 H231446 11.185 6.972 2.080 1.5892 0.9229 -0.4790 24958TIP3 OH231447 2.500 1.668 10.950 -0.6230 0.0508 -0.1923 24958TIP3 H131448 2.548 1.603 10.899 -0.4998 -1.0953 1.3140 24958TIP3 H231449 2.504 1.636 11.040 -0.7411 2.0396 0.5864 24959TIP3 OH231450 10.240 10.167 8.765 0.0830 0.6119 -0.2861 24959TIP3 H131451 10.259 10.127 8.681 0.9972 -1.8237 0.9772 24959TIP3 H231452 10.175 10.109 8.805 -1.9666 2.8639 -0.0870 24960TIP3 OH231453 11.538 8.697 8.706 -0.1472 -0.0387 -0.6142 24960TIP3 H131454 11.565 8.605 8.712 -0.2601 -0.0729 -0.6228 24960TIP3 H231455 11.446 8.692 8.678 -0.0765 0.0813 -0.8665 24961TIP3 OH231456 1.401 6.639 12.073 -0.4532 0.0775 -0.1414 24961TIP3 H131457 1.406 6.691 12.153 0.2181 -0.6093 0.2730 24961TIP3 H231458 1.396 6.704 12.003 -0.2204 0.6987 0.4083 24962TIP3 OH231459 2.876 9.669 3.053 -0.3140 0.7529 0.2535 24962TIP3 H131460 2.950 9.728 3.061 -0.4258 0.8122 0.9352 24962TIP3 H231461 2.915 9.584 3.032 -0.0882 0.8736 0.1847 24963TIP3 OH231462 1.268 4.288 11.559 -0.1450 -0.8111 -0.1309 24963TIP3 H131463 1.176 4.276 11.536 0.7505 -1.3087 -4.3431 24963TIP3 H231464 1.287 4.378 11.532 0.4827 -0.4862 1.3279 24964TIP3 OH231465 0.846 9.634 2.728 0.3185 -0.2334 -0.1122 24964TIP3 H131466 0.919 9.574 2.717 0.0553 -0.5406 -0.2195 24964TIP3 H231467 0.797 9.599 2.803 1.2624 0.9801 1.1209 24965TIP3 OH231468 3.122 11.696 4.338 -0.5563 0.2208 -0.5609 24965TIP3 H131469 3.113 11.776 4.287 1.4108 0.7391 -0.1697 24965TIP3 H231470 3.175 11.722 4.414 0.7213 -1.5776 -0.7767 24966TIP3 OH231471 7.278 6.222 10.278 -0.3434 -0.3910 0.2370 24966TIP3 H131472 7.341 6.182 10.219 0.5483 0.7382 0.3794 24966TIP3 H231473 7.223 6.150 10.309 -0.9993 -0.9839 -2.1248 24967TIP3 OH231474 1.766 2.708 4.329 0.6985 0.0590 -0.0927 24967TIP3 H131475 1.729 2.704 4.417 0.0033 0.2198 -0.3720 24967TIP3 H231476 1.816 2.627 4.320 -0.4607 -0.6733 -0.0835 24968TIP3 OH231477 7.881 2.125 1.958 0.1581 -0.4996 0.5015 24968TIP3 H131478 7.895 2.219 1.966 3.1961 -0.8230 0.2437 24968TIP3 H231479 7.857 2.112 1.866 1.4247 -0.0832 0.0872 24969TIP3 OH231480 8.589 3.804 11.627 0.2478 -0.1057 -0.3573 24969TIP3 H131481 8.557 3.892 11.648 0.8467 0.4357 -1.6532 24969TIP3 H231482 8.684 3.809 11.636 0.2943 -0.6110 -0.5095 24970TIP3 OH231483 9.979 11.460 11.228 0.3479 0.2055 -0.2890 24970TIP3 H131484 9.966 11.554 11.211 0.5117 0.6230 1.6294 24970TIP3 H231485 10.072 11.453 11.248 0.4288 -0.4589 -0.8859 24971TIP3 OH231486 2.034 4.036 12.913 -0.3613 0.4053 -0.0582 24971TIP3 H131487 2.060 4.080 12.832 0.9266 -2.0992 -1.1182 24971TIP3 H231488 2.115 4.028 12.963 -0.6929 -0.1753 0.3906 24972TIP3 OH231489 5.159 1.482 10.245 0.3270 0.1305 0.0098 24972TIP3 H131490 5.142 1.388 10.241 -1.0546 0.3981 -0.9664 24972TIP3 H231491 5.149 1.512 10.155 0.3636 1.2943 0.3799 24973TIP3 OH231492 3.851 9.789 0.930 -1.1752 -0.0529 0.5087 24973TIP3 H131493 3.794 9.864 0.946 -1.4364 -0.4787 1.6851 24973TIP3 H231494 3.843 9.735 1.009 -0.3366 -0.8977 0.0444 24974TIP3 OH231495 2.779 10.750 1.397 0.8474 -0.3062 -0.1880 24974TIP3 H131496 2.802 10.658 1.398 1.4982 -0.1483 0.9751 24974TIP3 H231497 2.714 10.760 1.467 0.6886 0.0884 -0.3856 24975TIP3 OH231498 6.453 4.921 1.428 0.2993 -0.3260 0.2842 24975TIP3 H131499 6.380 4.965 1.472 0.4280 0.5874 -0.3993 24975TIP3 H231500 6.430 4.828 1.432 -1.5650 0.0202 -1.0806 24976TIP3 OH231501 11.674 2.603 1.030 -0.3321 -0.3013 -0.2163 24976TIP3 H131502 11.647 2.520 1.070 -2.0423 -0.3102 -1.2909 24976TIP3 H231503 11.641 2.669 1.091 1.8477 -0.3481 1.1328 24977TIP3 OH231504 5.646 1.427 2.579 -0.0881 0.7167 0.2425 24977TIP3 H131505 5.652 1.457 2.670 -0.7425 0.8548 0.2489 24977TIP3 H231506 5.735 1.403 2.555 -0.0932 -0.5482 1.3426 24978TIP3 OH231507 5.437 6.216 4.477 -0.1594 0.5662 -0.2052 24978TIP3 H131508 5.448 6.294 4.531 -0.0646 1.1174 -0.9953 24978TIP3 H231509 5.349 6.224 4.441 -0.4456 -0.1019 0.3303 24979TIP3 OH231510 1.362 0.457 8.443 -0.5839 0.0871 -0.1644 24979TIP3 H131511 1.457 0.468 8.453 -0.4788 -0.4133 -0.5471 24979TIP3 H231512 1.352 0.368 8.408 -1.1652 0.2958 -0.5471 24980TIP3 OH231513 0.199 9.814 2.516 0.1258 0.7258 0.0999 24980TIP3 H131514 0.157 9.731 2.499 0.3595 0.7225 -0.4706 24980TIP3 H231515 0.226 9.809 2.608 2.3649 -0.8523 -0.5615 24981TIP3 OH231516 3.714 10.177 3.299 0.0474 -0.3578 1.1380 24981TIP3 H131517 3.640 10.128 3.334 -0.6203 0.8423 1.4708 24981TIP3 H231518 3.698 10.179 3.204 -0.7150 0.4290 1.2654 24982TIP3 OH231519 9.616 1.998 9.432 -0.4524 0.2264 0.5066 24982TIP3 H131520 9.597 2.050 9.353 -0.8993 0.0747 0.5115 24982TIP3 H231521 9.582 2.051 9.504 -0.7659 -0.0049 0.5260 24983TIP3 OH231522 10.124 7.734 9.635 -0.0930 -0.4598 -0.1070 24983TIP3 H131523 10.207 7.713 9.679 0.9336 -1.2511 -2.2668 24983TIP3 H231524 10.109 7.659 9.577 -1.4412 0.4753 -1.0079 24984TIP3 OH231525 1.721 6.066 9.619 0.7736 -0.1241 -0.0244 24984TIP3 H131526 1.760 6.149 9.644 -1.3266 1.2027 -0.8750 24984TIP3 H231527 1.720 6.068 9.523 -0.5294 -0.4724 -0.0465 24985TIP3 OH231528 11.781 8.504 2.265 0.0335 0.0152 -0.2973 24985TIP3 H131529 11.731 8.585 2.257 -0.6488 -0.4178 -0.4307 24985TIP3 H231530 11.872 8.530 2.247 -0.0160 0.9494 0.7615 24986TIP3 OH231531 4.364 3.510 11.827 0.1817 0.3269 0.4183 24986TIP3 H131532 4.307 3.586 11.820 1.7871 1.7255 1.6414 24986TIP3 H231533 4.450 3.546 11.848 1.0075 -1.8298 1.0579 24987TIP3 OH231534 10.899 7.072 8.416 0.3341 -0.5609 -0.3389 24987TIP3 H131535 10.853 7.127 8.480 -0.5088 0.6704 -1.9181 24987TIP3 H231536 10.992 7.094 8.428 0.1578 -0.0819 0.2143 24988TIP3 OH231537 8.665 8.518 12.143 0.7129 0.0360 -0.8335 24988TIP3 H131538 8.701 8.442 12.190 2.3198 -0.5678 -2.8759 24988TIP3 H231539 8.679 8.497 12.050 -0.0257 2.2586 -1.5035 24989TIP3 OH231540 0.095 4.849 10.413 0.2662 -0.3172 0.1870 24989TIP3 H131541 0.059 4.897 10.338 0.7001 -1.7561 -0.9858 24989TIP3 H231542 0.032 4.779 10.430 0.7220 -0.6709 0.4460 24990TIP3 OH231543 8.799 6.976 7.956 -0.1949 -0.4023 -0.0796 24990TIP3 H131544 8.817 7.070 7.953 -0.9041 -0.2821 -2.2530 24990TIP3 H231545 8.745 6.964 8.034 -2.2871 1.4592 -1.1137 24991TIP3 OH231546 8.577 3.806 1.887 -0.8160 -0.4870 0.2585 24991TIP3 H131547 8.598 3.794 1.979 -0.7275 0.4263 0.3689 24991TIP3 H231548 8.509 3.874 1.887 -0.5479 -0.2068 -0.3641 24992TIP3 OH231549 6.714 10.199 9.350 -0.1117 0.1048 -0.0185 24992TIP3 H131550 6.665 10.120 9.327 0.9214 -0.4552 -0.3742 24992TIP3 H231551 6.782 10.168 9.410 0.2713 0.7423 -0.1111 24993TIP3 OH231552 9.249 6.429 9.580 -0.0899 -0.2860 0.3150 24993TIP3 H131553 9.244 6.381 9.497 -0.0810 -0.8653 0.6458 24993TIP3 H231554 9.341 6.454 9.587 0.1498 -1.2419 0.7031 24994TIP3 OH231555 3.206 9.214 10.724 -0.5185 0.1455 -0.2192 24994TIP3 H131556 3.223 9.121 10.712 -0.5771 0.3877 -2.5494 24994TIP3 H231557 3.293 9.253 10.733 -0.1802 0.2769 -3.1192 24995TIP3 OH231558 2.161 6.178 0.133 -0.4284 0.3063 0.4213 24995TIP3 H131559 2.249 6.162 0.167 0.1221 -0.6231 -1.2937 24995TIP3 H231560 2.169 6.162 0.038 -2.0993 1.6712 0.0005 24996TIP3 OH231561 2.936 7.433 11.914 -0.0525 -0.4089 -0.2565 24996TIP3 H131562 2.973 7.393 11.835 0.0038 -0.1136 -0.3809 24996TIP3 H231563 2.922 7.359 11.974 1.3037 -0.4474 0.0299 24997TIP3 OH231564 4.107 1.813 8.963 0.1783 -0.0729 -0.9066 24997TIP3 H131565 4.045 1.769 9.021 2.4830 -1.3572 0.7212 24997TIP3 H231566 4.108 1.904 8.993 0.0415 -0.3314 -0.0919 24998TIP3 OH231567 9.633 2.120 3.250 0.4320 -0.0339 0.2505 24998TIP3 H131568 9.571 2.054 3.281 -1.2188 0.6717 -1.3178 24998TIP3 H231569 9.609 2.199 3.297 2.3686 -0.4446 2.0821 24999TIP3 OH231570 4.773 10.116 1.794 -0.3158 -0.1459 -0.9611 24999TIP3 H131571 4.838 10.048 1.774 2.1810 1.9087 -0.3149 24999TIP3 H231572 4.800 10.150 1.879 -1.8718 1.2757 -0.9939 25000TIP3 OH231573 5.880 1.377 12.985 0.2594 0.4766 0.2592 25000TIP3 H131574 5.850 1.468 12.993 -1.8437 -0.0738 -0.6824 25000TIP3 H231575 5.944 1.379 12.914 0.2251 1.2250 0.2411 25001TIP3 OH231576 0.337 6.258 11.079 0.5138 -0.2856 0.0695 25001TIP3 H131577 0.280 6.317 11.028 2.4968 -1.3148 -3.7029 25001TIP3 H231578 0.288 6.176 11.084 0.2555 -0.1468 -0.1450 25002TIP3 OH231579 10.888 5.483 1.990 0.0575 -0.0865 0.1831 25002TIP3 H131580 10.932 5.464 1.907 3.2420 -0.3531 1.7674 25002TIP3 H231581 10.876 5.578 1.989 3.9920 0.5915 0.9848 25003TIP3 OH231582 1.072 6.542 8.901 0.1652 -0.2105 0.0119 25003TIP3 H131583 1.022 6.614 8.862 0.2611 -0.1598 -0.0156 25003TIP3 H231584 1.009 6.499 8.959 0.1488 -0.0216 0.1338 25004TIP3 OH231585 3.472 11.809 11.058 0.7528 0.0710 0.1807 25004TIP3 H131586 3.420 11.828 10.980 0.4507 0.3002 0.4382 25004TIP3 H231587 3.492 11.716 11.051 2.7574 0.5562 -1.4033 25005TIP3 OH231588 9.645 6.065 8.069 -0.1792 0.3858 -0.0206 25005TIP3 H131589 9.569 6.009 8.054 -0.8662 1.3501 -0.2539 25005TIP3 H231590 9.659 6.108 7.985 -0.0895 1.0613 0.3364 25006TIP3 OH231591 5.431 5.277 10.064 -0.3402 0.0377 0.0156 25006TIP3 H131592 5.501 5.236 10.115 -1.0373 -1.0092 0.1456 25006TIP3 H231593 5.379 5.204 10.031 -1.3973 0.8059 -0.0614 25007TIP3 OH231594 11.692 5.998 10.934 -0.4308 0.1590 0.1503 25007TIP3 H131595 11.677 6.062 10.864 0.0284 -0.4334 -0.5034 25007TIP3 H231596 11.650 5.918 10.902 -1.5031 0.2708 1.2174 25008TIP3 OH231597 6.002 8.731 1.543 -0.4228 0.1465 0.1497 25008TIP3 H131598 6.024 8.639 1.530 0.3596 0.4119 -0.4879 25008TIP3 H231599 5.973 8.736 1.634 -0.7968 -0.7881 0.0885 25009TIP3 OH231600 1.871 -0.007 11.627 0.6337 0.2174 -0.6103 25009TIP3 H131601 1.937 -0.066 11.589 -0.1998 -0.3455 -1.2111 25009TIP3 H231602 1.908 0.080 11.617 1.3947 -0.1099 -0.7260 25010TIP3 OH231603 9.047 1.263 9.649 -0.7096 0.1328 0.2494 25010TIP3 H131604 8.990 1.337 9.669 0.1927 0.7987 0.4428 25010TIP3 H231605 9.036 1.203 9.723 -1.1178 0.2735 0.3052 25011TIP3 OH231606 0.241 6.848 10.873 -0.4941 -0.9829 -0.0377 25011TIP3 H131607 0.304 6.913 10.903 0.5224 -2.7974 2.0294 25011TIP3 H231608 0.212 6.880 10.788 2.6067 0.3307 -0.7076 25012TIP3 OH231609 11.077 9.627 2.166 0.2270 -0.7427 -0.1917 25012TIP3 H131610 11.078 9.542 2.123 0.6857 0.3591 -2.4614 25012TIP3 H231611 11.159 9.669 2.140 0.1973 0.2668 1.2188 25013TIP3 OH231612 8.596 11.065 11.773 -0.2706 0.1286 -0.5234 25013TIP3 H131613 8.521 11.073 11.714 -2.2863 0.3779 1.8739 25013TIP3 H231614 8.557 11.045 11.858 2.4601 -0.1990 0.7606 25014TIP3 OH231615 10.959 2.959 0.446 0.3823 0.3265 0.5355 25014TIP3 H131616 10.918 2.877 0.475 2.2866 0.5613 4.4889 25014TIP3 H231617 11.024 2.931 0.381 -0.0730 -1.0841 0.6486 25015TIP3 OH231618 5.969 4.940 4.003 0.1338 0.9840 0.3680 25015TIP3 H131619 5.980 5.016 3.945 -1.1552 -0.5539 -2.0657 25015TIP3 H231620 6.055 4.898 4.004 0.4156 1.5519 0.3581 25016TIP3 OH231621 9.703 0.552 2.055 0.3830 -0.0315 -0.4879 25016TIP3 H131622 9.759 0.623 2.024 3.3420 -2.1399 -0.3314 25016TIP3 H231623 9.652 0.592 2.126 -0.1144 2.5727 -2.1820 25017TIP3 OH231624 5.893 7.525 2.831 -0.2916 0.6022 -0.9020 25017TIP3 H131625 5.881 7.433 2.808 -0.9861 0.3687 0.3399 25017TIP3 H231626 5.891 7.527 2.926 1.9847 1.6085 -0.8016 25018TIP3 OH231627 2.480 2.079 10.203 0.3202 0.1476 -0.0687 25018TIP3 H131628 2.492 2.174 10.203 0.2283 0.1619 -0.4948 25018TIP3 H231629 2.385 2.068 10.212 0.1982 0.1253 -1.2326 25019TIP3 OH231630 3.536 10.183 10.135 -0.7738 -0.8757 -0.7103 25019TIP3 H131631 3.574 10.152 10.217 0.7583 -0.8097 -1.3690 25019TIP3 H231632 3.607 10.177 10.071 -1.2508 1.2449 -1.5198 25020TIP3 OH231633 8.450 7.298 9.528 -0.2102 -0.4424 -0.4349 25020TIP3 H131634 8.516 7.315 9.460 1.1467 -1.5752 0.5295 25020TIP3 H231635 8.407 7.218 9.500 1.3938 -1.7770 0.7148 25021TIP3 OH231636 4.729 7.588 11.375 0.2546 0.0969 -0.1184 25021TIP3 H131637 4.781 7.535 11.316 1.0685 -1.8808 2.1906 25021TIP3 H231638 4.775 7.583 11.459 -0.0113 3.9663 0.4483 25022TIP3 OH231639 9.880 2.120 9.665 0.2007 -0.1528 -0.1623 25022TIP3 H131640 9.809 2.059 9.684 0.8380 -0.5599 1.0200 25022TIP3 H231641 9.860 2.154 9.578 -2.3451 0.9951 0.7714 25023TIP3 OH231642 3.395 4.368 3.656 0.1898 -0.4086 0.0494 25023TIP3 H131643 3.315 4.395 3.701 0.6601 0.9197 0.1190 25023TIP3 H231644 3.465 4.386 3.719 0.7868 0.8149 -0.9221 25024TIP3 OH231645 1.432 8.582 11.340 -0.2045 -0.3391 0.5097 25024TIP3 H131646 1.426 8.600 11.433 -1.5470 -3.0373 1.0470 25024TIP3 H231647 1.489 8.505 11.333 -0.9672 -0.8370 -0.7521 25025TIP3 OH231648 9.689 3.542 9.417 0.2816 -0.1677 0.4295 25025TIP3 H131649 9.647 3.456 9.419 0.5308 -0.3389 -0.7593 25025TIP3 H231650 9.734 3.544 9.333 -0.5371 1.5235 -0.0015 25026TIP3 OH231651 10.700 5.343 2.139 -0.1950 -0.1352 0.8334 25026TIP3 H131652 10.632 5.407 2.162 -0.1118 0.4595 -0.4749 25026TIP3 H231653 10.757 5.390 2.078 0.0518 -1.3471 0.0991 25027TIP3 OH231654 7.707 3.488 3.490 -0.2824 0.7663 -0.2083 25027TIP3 H131655 7.695 3.399 3.524 0.9613 0.9880 0.9087 25027TIP3 H231656 7.793 3.487 3.450 -0.9487 1.0486 -1.7021 25028TIP3 OH231657 3.973 6.468 -0.022 -0.5498 -0.4427 0.1052 25028TIP3 H131658 3.953 6.465 0.071 0.0204 -1.7084 0.2154 25028TIP3 H231659 4.064 6.439 -0.028 0.2819 2.1109 -0.6535 25029TIP3 OH231660 6.988 8.900 12.524 -0.0544 0.0979 -0.1759 25029TIP3 H131661 7.023 8.893 12.613 1.7895 -1.9361 -0.9594 25029TIP3 H231662 6.898 8.867 12.531 0.1613 -0.2999 0.8909 25030TIP3 OH231663 8.302 8.348 4.495 0.1447 0.1300 0.4947 25030TIP3 H131664 8.285 8.257 4.518 2.4392 -0.2375 0.9330 25030TIP3 H231665 8.302 8.395 4.578 -0.8931 0.5232 0.2830 25031TIP3 OH231666 6.156 5.723 4.230 -0.1626 -0.2390 -0.0220 25031TIP3 H131667 6.074 5.702 4.274 -0.3527 -0.8087 -0.6298 25031TIP3 H231668 6.162 5.659 4.159 0.8206 -0.2345 0.0381 25032TIP3 OH231669 5.275 8.275 9.381 -0.5132 -0.3309 0.1796 25032TIP3 H131670 5.304 8.184 9.383 0.2105 -0.1010 1.7721 25032TIP3 H231671 5.354 8.326 9.399 -1.0774 0.5673 0.1979 25033TIP3 OH231672 2.929 9.126 3.177 -0.1589 0.0858 0.3225 25033TIP3 H131673 2.896 9.037 3.170 1.1960 -0.5459 1.4729 25033TIP3 H231674 2.953 9.136 3.269 -2.0556 2.3276 0.6565 25034TIP3 OH231675 5.395 9.963 10.338 -0.3009 0.4465 0.2702 25034TIP3 H131676 5.380 10.008 10.255 1.0149 -1.1044 -0.8829 25034TIP3 H231677 5.459 10.018 10.384 -1.0142 1.3019 0.2595 25035TIP3 OH231678 11.152 2.746 0.684 -0.5895 -0.9978 -0.5509 25035TIP3 H131679 11.234 2.791 0.665 0.2048 -2.1496 -0.0105 25035TIP3 H231680 11.118 2.790 0.762 0.3965 -1.5848 0.2304 25036TIP3 OH231681 8.833 2.076 3.856 -0.7112 -0.4587 0.2690 25036TIP3 H131682 8.747 2.056 3.892 -0.5714 0.8581 1.4287 25036TIP3 H231683 8.881 2.116 3.929 0.1854 0.7190 -0.9104 25037TIP3 OH231684 2.004 6.818 11.084 -0.2315 -0.1621 -0.0144 25037TIP3 H131685 2.074 6.883 11.083 -1.0510 0.7444 0.0740 25037TIP3 H231686 1.930 6.862 11.127 -0.5849 -1.3938 0.7168 25038TIP3 OH231687 2.875 7.248 9.676 0.1851 -0.0885 -0.4086 25038TIP3 H131688 2.781 7.237 9.683 0.3785 -3.0198 -1.1119 25038TIP3 H231689 2.900 7.295 9.756 -1.6948 -0.6294 0.5402 25039TIP3 OH231690 6.920 3.859 12.862 -0.6628 0.5232 -0.2082 25039TIP3 H131691 6.968 3.899 12.789 -1.1323 -1.0696 -1.4329 25039TIP3 H231692 6.845 3.817 12.821 -0.8613 -0.5328 1.1803 25040TIP3 OH231693 3.839 6.686 0.659 -0.0724 -0.4600 0.0046 25040TIP3 H131694 3.923 6.640 0.658 1.1746 1.6668 0.1621 25040TIP3 H231695 3.775 6.620 0.632 1.6961 -2.0312 -0.5710 25041TIP3 OH231696 3.147 4.742 0.578 -0.1878 0.4618 -0.2607 25041TIP3 H131697 3.089 4.794 0.634 0.7877 2.5325 -1.0484 25041TIP3 H231698 3.090 4.681 0.532 -1.5538 1.5708 -0.0779 25042TIP3 OH231699 1.553 10.642 11.374 0.2968 -0.5305 0.9510 25042TIP3 H131700 1.471 10.669 11.332 0.3865 -0.4777 0.8072 25042TIP3 H231701 1.621 10.685 11.322 0.3835 0.1047 1.5743 25043TIP3 OH231702 9.862 0.340 4.632 0.3666 0.0135 0.6447 25043TIP3 H131703 9.925 0.410 4.650 1.4795 -0.3573 -1.4591 25043TIP3 H231704 9.777 0.384 4.631 1.1209 1.6016 -1.5597 25044TIP3 OH231705 3.743 10.252 0.342 0.0042 0.0390 0.4270 25044TIP3 H131706 3.683 10.186 0.308 0.6820 0.0819 -0.9161 25044TIP3 H231707 3.746 10.319 0.273 1.7923 -0.0999 0.3246 25045TIP3 OH231708 5.817 2.397 12.574 -0.1610 0.2554 0.6361 25045TIP3 H131709 5.761 2.338 12.624 0.5795 -1.9762 -0.9982 25045TIP3 H231710 5.885 2.424 12.636 1.6705 -3.6999 0.6563 25046TIP3 OH231711 4.601 9.800 2.184 -0.0655 0.0949 0.0801 25046TIP3 H131712 4.674 9.861 2.197 -0.2383 0.4877 -0.7912 25046TIP3 H231713 4.544 9.814 2.260 1.2564 -0.9524 1.3406 25047TIP3 OH231714 9.017 9.556 2.197 -0.0358 -0.5984 -0.0703 25047TIP3 H131715 9.068 9.482 2.228 -0.1990 -0.4611 0.5413 25047TIP3 H231716 9.018 9.618 2.270 -0.7698 -0.4415 -0.1847 25048TIP3 OH231717 3.183 6.982 4.294 -0.6726 0.3287 0.0982 25048TIP3 H131718 3.105 6.927 4.302 -0.4002 -0.0063 0.5373 25048TIP3 H231719 3.256 6.920 4.302 -0.3599 0.7568 0.5829 25049TIP3 OH231720 9.018 5.615 1.293 0.6890 -0.0199 0.3391 25049TIP3 H131721 9.064 5.689 1.254 0.1642 0.4384 0.5738 25049TIP3 H231722 9.055 5.538 1.251 0.4822 0.4394 -0.6996 25050TIP3 OH231723 10.683 11.090 10.357 0.0726 -0.1925 0.2275 25050TIP3 H131724 10.652 11.000 10.367 0.8621 -0.4856 0.1659 25050TIP3 H231725 10.771 11.080 10.319 -0.2410 0.6349 -0.7715 25051TIP3 OH231726 2.292 6.633 0.069 -0.5755 -0.2780 0.0539 25051TIP3 H131727 2.357 6.570 0.039 0.0792 0.1111 0.6406 25051TIP3 H231728 2.233 6.581 0.124 -1.1730 -0.7705 -1.0103 25052TIP3 OH231729 2.487 2.815 10.623 -0.3667 0.1562 -0.0895 25052TIP3 H131730 2.500 2.769 10.706 1.3346 0.0141 -0.3969 25052TIP3 H231731 2.525 2.902 10.636 -1.6966 0.7807 -0.1772 25053TIP3 OH231732 10.200 2.597 4.198 -1.1376 0.5485 0.7057 25053TIP3 H131733 10.294 2.591 4.212 -1.0726 -1.2285 -0.1627 25053TIP3 H231734 10.175 2.681 4.236 0.9440 1.5311 0.0418 25054TIP3 OH231735 0.680 9.262 0.577 0.0597 -0.3495 -0.4056 25054TIP3 H131736 0.674 9.346 0.531 -0.5539 0.7827 1.6285 25054TIP3 H231737 0.755 9.272 0.635 -0.7839 -0.7235 0.7740 25055TIP3 OH231738 3.366 1.962 3.972 -0.5688 0.2282 -0.2647 25055TIP3 H131739 3.368 2.057 3.963 1.5474 0.3105 0.5234 25055TIP3 H231740 3.426 1.930 3.905 1.1077 -0.3108 1.4311 25056TIP3 OH231741 11.355 5.128 8.990 0.2724 0.2420 0.1993 25056TIP3 H131742 11.396 5.106 8.907 -1.3405 1.3218 -0.9499 25056TIP3 H231743 11.421 5.179 9.037 1.1037 -0.1474 -0.5301 25057TIP3 OH231744 8.026 9.088 2.100 0.3015 -0.5137 -0.4656 25057TIP3 H131745 8.025 9.125 2.012 0.2169 -1.7165 -0.9854 25057TIP3 H231746 8.100 9.028 2.100 1.3733 0.7296 0.8454 25058TIP3 OH231747 8.243 8.117 1.600 0.1768 -0.0124 -0.6115 25058TIP3 H131748 8.218 8.055 1.668 0.7126 1.2786 0.8240 25058TIP3 H231749 8.165 8.126 1.545 -0.4640 -0.6333 0.1707 25059TIP3 OH231750 1.610 6.220 2.131 0.4989 -0.0288 -0.1657 25059TIP3 H131751 1.549 6.294 2.132 0.6232 0.0727 0.2048 25059TIP3 H231752 1.643 6.215 2.221 1.5357 0.3306 -0.5143 25060TIP3 OH231753 8.389 8.873 3.090 -0.2527 0.4796 0.0684 25060TIP3 H131754 8.476 8.899 3.120 -0.1782 1.1670 -0.6987 25060TIP3 H231755 8.394 8.879 2.994 -1.5802 2.0623 0.0467 25061TIP3 OH231756 9.922 9.240 3.884 -0.6002 -0.1380 1.0523 25061TIP3 H131757 9.956 9.186 3.955 0.4164 0.3466 0.9430 25061TIP3 H231758 9.991 9.241 3.818 -2.2676 -2.2826 -0.9427 25062TIP3 OH231759 6.790 2.461 0.973 0.1264 -0.2826 -0.0307 25062TIP3 H131760 6.729 2.531 0.999 1.0249 0.2662 0.6746 25062TIP3 H231761 6.740 2.380 0.984 -0.0827 0.0548 1.8275 25063TIP3 OH231762 11.071 6.048 12.454 0.4802 -0.0626 0.1249 25063TIP3 H131763 11.015 6.091 12.519 0.3600 0.1121 -0.0910 25063TIP3 H231764 11.012 6.028 12.381 0.2296 -1.8798 0.7884 25064TIP3 OH231765 6.345 6.821 3.063 0.4179 -0.5963 0.4425 25064TIP3 H131766 6.390 6.827 3.147 -1.0208 0.0014 1.2031 25064TIP3 H231767 6.347 6.910 3.028 0.0466 -0.6146 0.3710 25065TIP3 OH231768 7.169 3.664 10.599 0.4332 0.5980 0.0247 25065TIP3 H131769 7.131 3.712 10.673 -1.0107 -0.5662 0.0892 25065TIP3 H231770 7.180 3.575 10.632 -0.2778 0.0516 -1.1517 25066TIP3 OH231771 6.841 7.156 0.400 0.0800 -0.1241 0.2517 25066TIP3 H131772 6.755 7.115 0.394 0.4824 -0.8376 -1.0254 25066TIP3 H231773 6.835 7.232 0.342 0.7506 -1.0421 -1.0773 25067TIP3 OH231774 11.582 1.112 11.174 -0.0932 0.3834 -0.2349 25067TIP3 H131775 11.620 1.139 11.258 -0.4809 -0.1413 0.1171 25067TIP3 H231776 11.487 1.112 11.190 -0.1312 -0.6393 -0.3795 25068TIP3 OH231777 8.610 1.114 12.063 0.4472 0.1907 0.3129 25068TIP3 H131778 8.649 1.153 12.142 0.4235 0.5805 0.1387 25068TIP3 H231779 8.522 1.151 12.060 -0.0345 -0.8804 0.8415 25069TIP3 OH231780 9.670 11.472 0.068 0.3771 -0.3766 -0.1220 25069TIP3 H131781 9.720 11.539 0.022 -0.2596 1.1932 1.4041 25069TIP3 H231782 9.579 11.502 0.063 0.1039 -1.0144 0.7465 25070TIP3 OH231783 6.335 10.276 9.842 0.3388 0.6057 -0.6433 25070TIP3 H131784 6.246 10.310 9.829 -0.4628 -0.6469 1.1619 25070TIP3 H231785 6.386 10.315 9.771 -1.5423 1.7268 -1.4598 25071TIP3 OH231786 6.358 0.864 10.545 0.1562 -0.0667 -0.1727 25071TIP3 H131787 6.454 0.854 10.544 0.2918 1.0799 0.0745 25071TIP3 H231788 6.342 0.933 10.610 -0.6266 1.8871 -2.3081 25072TIP3 OH231789 1.197 9.175 11.096 -0.0709 0.4253 0.1270 25072TIP3 H131790 1.230 9.162 11.184 0.9534 0.9608 -0.1602 25072TIP3 H231791 1.252 9.120 11.041 -0.3314 0.5321 -0.2470 25073TIP3 OH231792 2.450 1.110 0.286 0.2889 0.0239 0.4024 25073TIP3 H131793 2.396 1.050 0.337 -1.3243 0.5310 -0.6570 25073TIP3 H231794 2.405 1.194 0.291 -1.3170 -0.3573 -3.6719 25074TIP3 OH231795 0.489 8.917 11.951 -0.4796 -0.0154 0.1015 25074TIP3 H131796 0.495 8.992 11.892 2.9003 -0.6546 -0.5926 25074TIP3 H231797 0.562 8.929 12.013 -2.1588 -0.8539 2.3681 25075TIP3 OH231798 6.352 6.194 13.156 0.5121 0.1829 0.4609 25075TIP3 H131799 6.369 6.258 13.087 -1.1476 0.8971 0.6709 25075TIP3 H231800 6.387 6.235 13.235 1.4175 -0.1575 0.2559 25076TIP3 OH231801 6.067 4.304 10.562 0.3547 0.1918 0.5920 25076TIP3 H131802 6.058 4.211 10.583 0.3463 0.0872 0.1357 25076TIP3 H231803 6.161 4.320 10.558 0.3791 0.4727 1.8129 25077TIP3 OH231804 10.063 3.187 1.839 0.3074 -0.8168 0.4869 25077TIP3 H131805 10.118 3.212 1.913 -0.4456 0.3991 0.6678 25077TIP3 H231806 9.985 3.242 1.848 -0.0813 -1.1184 -0.8472 25078TIP3 OH231807 3.359 10.637 12.234 0.4236 -0.0246 -0.5024 25078TIP3 H131808 3.318 10.574 12.175 1.7022 -2.2404 0.8671 25078TIP3 H231809 3.285 10.688 12.269 -1.1216 -2.8297 0.6805 25079TIP3 OH231810 8.193 0.540 10.354 -0.1394 -0.1887 0.1204 25079TIP3 H131811 8.273 0.517 10.399 0.3808 0.5609 -0.3885 25079TIP3 H231812 8.214 0.622 10.307 -1.4513 0.5278 0.7123 25080TIP3 OH231813 4.703 10.762 1.671 0.3948 -0.2349 0.4547 25080TIP3 H131814 4.657 10.736 1.591 0.8310 -0.1526 0.1751 25080TIP3 H231815 4.795 10.767 1.645 0.2923 2.0322 0.3799 25081TIP3 OH231816 5.023 0.820 4.671 0.0406 0.2214 -0.0883 25081TIP3 H131817 5.050 0.908 4.697 1.2570 -0.3714 0.7432 25081TIP3 H231818 4.932 0.813 4.701 0.1312 0.9711 0.3843 25082TIP3 OH231819 3.062 8.550 8.923 -0.5758 0.0103 0.2263 25082TIP3 H131820 3.022 8.510 9.000 -0.0837 -1.4736 -0.2556 25082TIP3 H231821 3.095 8.476 8.872 -1.8647 0.8654 -1.9841 25083TIP3 OH231822 9.077 7.381 1.845 0.2382 0.4963 0.2041 25083TIP3 H131823 9.155 7.354 1.797 0.1733 -3.2383 1.7864 25083TIP3 H231824 9.006 7.373 1.782 0.7531 0.8308 -0.4308 25084TIP3 OH231825 0.032 6.793 4.607 -0.1504 0.3250 0.1436 25084TIP3 H131826 0.124 6.773 4.622 -0.3550 -0.4735 0.4441 25084TIP3 H231827 -0.009 6.783 4.694 -0.7569 -0.8001 -0.2498 25085TIP3 OH231828 5.463 1.065 1.211 -0.1253 -0.1411 0.2675 25085TIP3 H131829 5.386 1.043 1.265 -1.2983 1.2173 -0.7546 25085TIP3 H231830 5.438 1.147 1.168 1.7312 0.0598 -0.4881 25086TIP3 OH231831 8.721 5.956 0.381 0.1975 -0.0140 0.2495 25086TIP3 H131832 8.762 5.925 0.461 1.4953 1.2034 0.0870 25086TIP3 H231833 8.631 5.978 0.407 0.5301 0.1326 1.3210 25087TIP3 OH231834 8.438 2.065 0.638 0.1897 0.3323 -0.0880 25087TIP3 H131835 8.351 2.046 0.672 0.1349 -1.2672 -1.0328 25087TIP3 H231836 8.447 2.160 0.649 -0.9145 0.2798 1.7056 25088TIP3 OH231837 7.355 5.286 3.391 -0.0092 -0.7991 0.1269 25088TIP3 H131838 7.302 5.358 3.425 1.4527 -0.2678 1.4438 25088TIP3 H231839 7.429 5.329 3.348 -0.0017 -1.5224 -0.6100 25089TIP3 OH231840 4.399 4.137 4.558 -0.0339 0.5988 -0.3378 25089TIP3 H131841 4.426 4.046 4.543 0.9519 1.0992 -1.7905 25089TIP3 H231842 4.380 4.171 4.470 -1.8385 1.3875 0.2967 25090TIP3 OH231843 2.726 3.030 11.323 0.5508 -0.3396 -0.1932 25090TIP3 H131844 2.788 3.085 11.275 0.2811 -1.2110 -1.6044 25090TIP3 H231845 2.703 3.081 11.400 1.1704 1.0338 -0.8855 25091TIP3 OH231846 9.509 6.935 11.879 -0.4481 -0.2925 -0.4238 25091TIP3 H131847 9.603 6.928 11.898 -0.3456 -1.1766 -1.1697 25091TIP3 H231848 9.501 6.904 11.789 -1.5625 -0.9505 -0.1105 25092TIP3 OH231849 0.602 1.007 12.622 -0.0590 -0.3730 0.0185 25092TIP3 H131850 0.592 1.065 12.697 -0.0245 -1.0748 0.5704 25092TIP3 H231851 0.694 1.016 12.596 -0.0455 -0.2159 0.1191 25093TIP3 OH231852 9.514 7.968 12.915 -0.4007 0.3335 0.5804 25093TIP3 H131853 9.434 7.921 12.891 -0.3173 -0.4626 1.7340 25093TIP3 H231854 9.575 7.899 12.942 0.5175 0.9652 0.1636 25094TIP3 OH231855 7.653 10.359 1.662 0.1417 -0.2814 -0.0487 25094TIP3 H131856 7.575 10.390 1.709 -0.7685 -0.2427 -1.5307 25094TIP3 H231857 7.727 10.400 1.708 -0.6914 -0.2406 1.3259 25095TIP3 OH231858 5.498 8.526 8.949 -0.1456 -0.1281 0.2153 25095TIP3 H131859 5.586 8.564 8.943 -0.6913 1.2195 0.3674 25095TIP3 H231860 5.506 8.458 9.016 0.4679 0.9611 1.2929 25096TIP3 OH231861 6.139 4.677 0.253 0.2301 0.1423 -0.3513 25096TIP3 H131862 6.186 4.605 0.209 -0.0926 -1.0487 1.1642 25096TIP3 H231863 6.181 4.684 0.338 -1.6087 -0.2219 0.6302 25097TIP3 OH231864 6.770 8.834 12.900 0.0513 0.1612 0.7501 25097TIP3 H131865 6.859 8.800 12.915 -0.2355 -0.3166 1.4570 25097TIP3 H231866 6.775 8.925 12.927 0.5068 0.3345 0.0925 25098TIP3 OH231867 1.275 7.342 13.018 0.0264 -0.2190 -0.1185 25098TIP3 H131868 1.278 7.324 12.924 -1.7666 -1.9422 0.0644 25098TIP3 H231869 1.230 7.265 13.055 0.3212 0.6026 2.0948 25099TIP3 OH231870 0.635 6.327 1.232 -0.0801 0.0756 0.0978 25099TIP3 H131871 0.566 6.375 1.278 0.4727 -0.1610 1.1997 25099TIP3 H231872 0.588 6.262 1.180 -0.7427 0.6357 -0.0164 25100TIP3 OH231873 2.077 1.768 11.868 -0.0586 -0.0471 0.5375 25100TIP3 H131874 2.146 1.767 11.803 -1.1348 -2.1484 -0.6670 25100TIP3 H231875 2.010 1.826 11.832 -0.6052 -1.1220 -0.2230 25101TIP3 OH231876 5.233 2.905 3.471 0.2930 0.4909 -0.0932 25101TIP3 H131877 5.184 2.986 3.480 0.0909 0.5566 -1.5055 25101TIP3 H231878 5.185 2.854 3.405 1.8001 0.3544 -1.1579 25102TIP3 OH231879 5.356 4.930 11.259 -0.5152 0.1969 0.3655 25102TIP3 H131880 5.308 4.872 11.199 3.0511 0.1718 -2.8760 25102TIP3 H231881 5.414 4.871 11.307 -0.5829 0.6100 0.9549 25103TIP3 OH231882 0.053 11.165 8.858 -0.9905 0.0674 -0.3303 25103TIP3 H131883 0.024 11.122 8.938 0.6269 0.0414 0.2701 25103TIP3 H231884 0.144 11.188 8.874 0.2102 -2.1113 -3.0124 25104TIP3 OH231885 10.624 4.187 7.836 0.3706 0.0236 0.5753 25104TIP3 H131886 10.650 4.279 7.842 -1.0372 0.4476 0.6858 25104TIP3 H231887 10.581 4.169 7.920 -0.7016 -0.2658 -0.0139 25105TIP3 OH231888 5.701 8.148 4.016 0.2270 0.2411 0.3352 25105TIP3 H131889 5.684 8.064 3.972 -0.1429 0.8396 -0.6940 25105TIP3 H231890 5.751 8.124 4.094 -0.0498 -0.9606 0.1678 25106TIP3 OH231891 8.706 6.023 13.132 -0.4276 -0.2927 -0.7393 25106TIP3 H131892 8.651 5.950 13.104 -0.5144 -0.5099 -0.0325 25106TIP3 H231893 8.645 6.084 13.175 0.1656 -1.8176 2.6336 25107TIP3 OH231894 1.686 3.194 12.343 -0.1594 0.0031 0.1158 25107TIP3 H131895 1.630 3.231 12.275 0.2170 0.5693 0.1028 25107TIP3 H231896 1.634 3.124 12.382 -0.6426 0.1320 -0.2923 25108TIP3 OH231897 3.376 6.588 0.769 -0.2134 -0.0534 -0.4423 25108TIP3 H131898 3.317 6.551 0.703 -2.0172 1.3675 0.2994 25108TIP3 H231899 3.336 6.563 0.853 -0.3487 1.7608 0.0727 25109TIP3 OH231900 5.886 5.446 10.739 0.1976 -0.2377 -0.3458 25109TIP3 H131901 5.866 5.368 10.687 -2.0718 0.5318 -0.7505 25109TIP3 H231902 5.964 5.422 10.789 -1.0184 -3.1741 0.3811 25110TIP3 OH231903 11.762 4.047 12.430 0.5756 -0.2274 -0.0268 25110TIP3 H131904 11.741 3.961 12.394 0.3871 0.2269 -1.0240 25110TIP3 H231905 11.786 4.030 12.521 0.4033 -1.3151 -0.1799 25111TIP3 OH231906 4.396 1.249 9.822 0.0283 -0.1625 0.7240 25111TIP3 H131907 4.391 1.165 9.777 -1.1792 0.5765 -0.5814 25111TIP3 H231908 4.435 1.309 9.758 -0.9902 0.7337 0.9138 25112TIP3 OH231909 3.097 0.272 11.236 -0.3793 0.4886 -0.2521 25112TIP3 H131910 3.066 0.230 11.317 0.5344 -1.7159 -0.9681 25112TIP3 H231911 3.049 0.228 11.166 1.1322 0.1143 -1.0917 25113TIP3 OH231912 1.919 5.092 3.154 0.4080 0.3459 0.1181 25113TIP3 H131913 1.837 5.061 3.117 0.7891 -0.0486 -0.3968 25113TIP3 H231914 1.906 5.187 3.165 0.5581 0.6015 -1.7255 25114TIP3 OH231915 3.070 7.369 11.493 -0.1668 -0.4620 -0.0837 25114TIP3 H131916 3.098 7.297 11.436 0.0231 -0.7360 0.3556 25114TIP3 H231917 3.051 7.328 11.577 0.2582 0.0422 0.2680 25115TIP3 OH231918 3.789 3.631 11.407 -0.3298 -0.4792 0.1036 25115TIP3 H131919 3.711 3.668 11.366 1.5761 2.0971 -1.4940 25115TIP3 H231920 3.776 3.643 11.501 -1.3638 1.0278 -0.2014 25116TIP3 OH231921 6.645 9.436 0.397 0.1467 0.2402 -0.0566 25116TIP3 H131922 6.693 9.519 0.397 3.6458 -1.6084 -0.5986 25116TIP3 H231923 6.655 9.402 0.486 -1.1092 0.2632 0.1152 25117TIP3 OH231924 6.933 3.453 12.939 -0.2498 -0.3565 0.5084 25117TIP3 H131925 6.950 3.378 12.996 0.5740 -0.9007 -0.4345 25117TIP3 H231926 7.019 3.487 12.916 -0.5193 -0.5629 -0.9338 25118TIP3 OH231927 10.846 8.381 2.064 0.3788 -0.2905 0.3691 25118TIP3 H131928 10.887 8.421 2.141 0.0188 0.4104 0.2053 25118TIP3 H231929 10.850 8.287 2.080 -1.7372 -0.1310 2.3221 25119TIP3 OH231930 4.754 8.597 12.481 0.2867 -0.4557 -0.2249 25119TIP3 H131931 4.709 8.572 12.400 1.3032 0.3202 -1.0625 25119TIP3 H231932 4.684 8.624 12.540 -0.4600 -0.7793 -0.9447 25120TIP3 OH231933 2.188 9.458 1.071 -0.2098 -0.4453 -0.0839 25120TIP3 H131934 2.226 9.519 1.008 -1.4302 0.4603 0.0278 25120TIP3 H231935 2.098 9.447 1.041 0.2660 -3.1383 -0.8092 25121TIP3 OH231936 8.912 0.053 9.424 -0.1790 0.4451 0.6692 25121TIP3 H131937 8.912 -0.034 9.464 0.9181 -0.5513 -1.3787 25121TIP3 H231938 8.934 0.112 9.497 -0.4664 -1.0049 1.9996 25122TIP3 OH231939 11.694 3.638 4.574 -0.5710 0.2728 -0.6377 25122TIP3 H131940 11.621 3.584 4.604 -1.3489 1.8188 0.3758 25122TIP3 H231941 11.760 3.629 4.642 -0.3245 -0.1365 -0.9314 25123TIP3 OH231942 11.828 6.346 0.553 0.1999 0.3579 -0.5445 25123TIP3 H131943 11.763 6.294 0.505 0.9364 0.5340 -1.7732 25123TIP3 H231944 11.802 6.437 0.537 -0.4769 0.4037 0.7347 25124TIP3 OH231945 6.659 2.329 2.785 -0.1269 0.1539 -0.1176 25124TIP3 H131946 6.688 2.367 2.702 -0.6731 0.5850 -0.1222 25124TIP3 H231947 6.575 2.288 2.764 -0.7758 1.1571 0.4259 25125TIP3 OH231948 0.114 0.776 2.423 -0.1905 -1.1592 -0.6078 25125TIP3 H131949 0.070 0.718 2.485 -0.7548 -0.3050 -0.1997 25125TIP3 H231950 0.048 0.799 2.359 0.0696 -1.0808 -0.8525 25126TIP3 OH231951 2.133 0.372 11.067 -0.4583 0.3039 -0.4436 25126TIP3 H131952 2.149 0.281 11.092 0.0247 0.4486 -0.2079 25126TIP3 H231953 2.116 0.417 11.149 3.6983 1.3109 0.1014 25127TIP3 OH231954 8.126 9.268 12.030 -0.7968 -0.1539 0.2850 25127TIP3 H131955 8.209 9.234 12.062 -0.5590 -1.3063 -1.4119 25127TIP3 H231956 8.079 9.191 11.999 -2.4346 0.5009 0.9821 25128TIP3 OH231957 11.787 10.719 4.191 0.3926 -0.1867 -0.2512 25128TIP3 H131958 11.874 10.706 4.228 -0.4272 -2.0154 1.2505 25128TIP3 H231959 11.730 10.666 4.247 -1.4924 -0.0912 -1.9776 25129TIP3 OH231960 8.258 8.061 1.971 -0.5839 -0.4385 0.1796 25129TIP3 H131961 8.194 8.094 1.908 0.4136 0.9657 -0.1506 25129TIP3 H231962 8.334 8.119 1.961 0.2547 -1.2530 1.4643 25130TIP3 OH231963 7.542 4.197 8.998 0.0896 0.0845 0.5713 25130TIP3 H131964 7.564 4.112 8.959 -1.8657 -1.1067 1.8429 25130TIP3 H231965 7.573 4.190 9.089 0.6889 1.0886 0.4549 25131TIP3 OH231966 4.395 10.477 3.908 0.2590 -0.3082 -0.7644 25131TIP3 H131967 4.408 10.523 3.991 1.2106 -3.0058 0.7209 25131TIP3 H231968 4.311 10.433 3.917 1.4687 -2.6457 -0.0704 25132TIP3 OH231969 9.330 11.356 11.604 -0.3397 0.1387 -0.0924 25132TIP3 H131970 9.423 11.377 11.598 -0.1651 -0.3647 0.7588 25132TIP3 H231971 9.327 11.270 11.647 -1.2794 1.0863 1.8324 25133TIP3 OH231972 4.133 4.154 1.205 -0.2203 0.5732 -0.2359 25133TIP3 H131973 4.150 4.179 1.114 1.0345 2.3601 0.4197 25133TIP3 H231974 4.138 4.237 1.254 -2.3814 -0.1093 1.2815 25134TIP3 OH231975 2.364 3.694 4.315 -0.2077 -0.1396 0.1419 25134TIP3 H131976 2.453 3.659 4.321 0.4881 1.6790 1.2344 25134TIP3 H231977 2.326 3.678 4.402 -1.4750 -2.0679 -0.6889 25135TIP3 OH231978 1.471 10.092 11.788 0.1173 -0.1227 -0.3624 25135TIP3 H131979 1.549 10.082 11.841 0.7044 0.5569 -1.0708 25135TIP3 H231980 1.493 10.053 11.703 0.2707 1.4477 -1.0866 25136TIP3 OH231981 5.198 0.651 10.791 -0.1258 0.2295 0.3843 25136TIP3 H131982 5.156 0.630 10.874 0.6555 1.1363 1.0348 25136TIP3 H231983 5.249 0.730 10.809 1.9229 -0.8413 -0.3157 25137TIP3 OH231984 0.799 10.355 3.857 -0.2946 0.1293 0.3365 25137TIP3 H131985 0.889 10.347 3.888 -0.1575 -1.5778 -0.3619 25137TIP3 H231986 0.756 10.274 3.886 -2.1748 1.7045 2.3013 25138TIP3 OH231987 3.403 3.115 10.191 0.2182 0.0619 0.3239 25138TIP3 H131988 3.481 3.073 10.155 0.8077 0.5087 1.0415 25138TIP3 H231989 3.379 3.181 10.126 0.3652 -0.1533 0.0464 25139TIP3 OH231990 7.676 5.820 12.324 0.2805 -0.0257 -0.1461 25139TIP3 H131991 7.704 5.811 12.233 -1.6093 -1.7752 -0.6290 25139TIP3 H231992 7.621 5.899 12.325 -0.4931 -0.5435 -0.7715 25140TIP3 OH231993 4.970 7.613 1.025 -0.4614 0.2073 0.0902 25140TIP3 H131994 5.057 7.654 1.024 -0.1928 -0.3325 -1.7713 25140TIP3 H231995 4.985 7.525 0.991 -1.8308 0.3147 -0.8564 25141TIP3 OH231996 3.602 10.028 8.630 -0.2338 -0.4545 -0.2899 25141TIP3 H131997 3.606 9.989 8.543 -1.4937 0.6597 -0.8818 25141TIP3 H231998 3.653 9.968 8.686 2.0609 -0.2768 -2.0712 25142TIP3 OH231999 9.750 11.355 9.337 0.9100 -0.3313 0.5940 25142TIP3 H132000 9.816 11.295 9.299 1.6177 -0.3730 1.8348 25142TIP3 H232001 9.778 11.366 9.428 -0.7771 -0.2911 1.1387 25143TIP3 OH232002 7.038 -0.005 10.871 0.3899 0.0834 1.0643 25143TIP3 H132003 7.129 0.022 10.886 0.6393 -0.3984 0.4451 25143TIP3 H232004 6.991 0.028 10.947 1.4509 -1.4541 2.4885 25144TIP3 OH232005 2.014 5.473 4.290 0.0739 0.2171 0.2275 25144TIP3 H132006 1.984 5.506 4.205 0.8926 -0.1679 -0.2158 25144TIP3 H232007 1.938 5.483 4.347 -0.6056 0.1344 -0.6409 25145TIP3 OH232008 1.429 9.316 12.229 0.1801 0.3702 -0.5418 25145TIP3 H132009 1.504 9.345 12.282 0.4665 -0.1389 -0.6642 25145TIP3 H232010 1.372 9.270 12.291 1.8813 -2.8075 -1.1367 25146TIP3 OH232011 8.180 2.616 9.384 -0.1921 0.7154 0.2539 25146TIP3 H132012 8.208 2.660 9.304 0.5727 0.4072 0.3502 25146TIP3 H232013 8.250 2.633 9.447 -0.0614 -0.3282 0.4034 25147TIP3 OH232014 10.317 5.659 3.512 -0.2591 -0.3249 -0.0020 25147TIP3 H132015 10.331 5.606 3.433 4.5639 1.7757 -0.9377 25147TIP3 H232016 10.301 5.747 3.479 -1.2977 0.0570 1.4509 25148TIP3 OH232017 2.567 2.434 12.500 0.5212 -0.5940 -0.1754 25148TIP3 H132018 2.585 2.373 12.429 1.7249 -0.7541 0.2445 25148TIP3 H232019 2.595 2.388 12.579 -0.9954 -0.5085 0.4432 25149TIP3 OH232020 9.330 10.638 3.457 -0.3239 -0.6613 0.5547 25149TIP3 H132021 9.237 10.636 3.478 -0.6338 -1.0658 -0.7769 25149TIP3 H232022 9.352 10.731 3.453 -0.7728 -0.5601 0.4301 25150TIP3 OH232023 6.989 11.153 10.295 0.3183 0.0948 0.1988 25150TIP3 H132024 6.982 11.058 10.295 -2.0643 0.1935 -0.7413 25150TIP3 H232025 7.011 11.176 10.385 -0.5956 -1.2861 0.8068 25151TIP3 OH232026 8.567 2.834 1.759 -0.0828 0.2387 -0.7124 25151TIP3 H132027 8.661 2.823 1.744 -0.1688 -1.3671 -0.2501 25151TIP3 H232028 8.525 2.775 1.696 -0.8599 1.9719 -1.8860 25152TIP3 OH232029 8.185 5.934 2.562 -0.4035 0.3825 -0.5776 25152TIP3 H132030 8.127 5.901 2.493 0.1593 0.8214 -1.2684 25152TIP3 H232031 8.257 5.871 2.565 -0.1220 0.6888 -0.8131 25153TIP3 OH232032 1.368 10.452 12.117 0.3387 -0.0293 0.1366 25153TIP3 H132033 1.378 10.444 12.212 -1.2098 0.2336 0.3448 25153TIP3 H232034 1.441 10.402 12.081 -0.2340 -1.9164 1.4443 25154TIP3 OH232035 1.234 1.008 3.863 -0.1636 -0.1654 -0.1176 25154TIP3 H132036 1.294 0.965 3.924 -1.3160 -0.5018 0.8230 25154TIP3 H232037 1.241 1.101 3.885 0.2330 -0.1620 -0.2366 25155TIP3 OH232038 6.639 4.845 11.181 -0.2413 -0.2390 0.2000 25155TIP3 H132039 6.679 4.904 11.244 -0.5686 0.1389 0.0560 25155TIP3 H232040 6.676 4.759 11.202 -0.0739 -0.0551 0.6685 25156TIP3 OH232041 7.096 5.995 0.674 0.4173 -0.5364 0.1387 25156TIP3 H132042 7.111 5.905 0.645 2.4736 0.4999 -2.5625 25156TIP3 H232043 7.184 6.028 0.694 0.1155 1.5576 -1.5565 25157TIP3 OH232044 6.936 11.720 3.858 -0.0758 0.1167 -0.7000 25157TIP3 H132045 6.873 11.746 3.926 0.3952 2.6210 -1.1469 25157TIP3 H232046 7.021 11.721 3.902 0.1074 0.7286 -1.0521 25158TIP3 OH232047 10.366 9.096 9.437 -0.1007 -0.1131 0.1602 25158TIP3 H132048 10.305 9.164 9.466 -0.2855 0.2187 -0.9433 25158TIP3 H232049 10.340 9.018 9.486 -0.9516 0.2062 0.2329 25159TIP3 OH232050 0.813 0.162 12.165 0.3007 0.1456 -0.2418 25159TIP3 H132051 0.819 0.166 12.261 -1.6364 -1.6940 0.0374 25159TIP3 H232052 0.891 0.115 12.138 -0.5139 -1.8803 0.7541 25160TIP3 OH232053 7.366 4.879 2.236 -0.4663 0.2277 0.1039 25160TIP3 H132054 7.433 4.888 2.168 -0.7536 -0.1583 -0.2363 25160TIP3 H232055 7.300 4.944 2.214 -1.6049 -1.2952 -1.2451 25161TIP3 OH232056 11.228 11.072 7.963 0.2455 -0.1668 0.5701 25161TIP3 H132057 11.220 10.976 7.967 0.3612 -0.2155 -0.2707 25161TIP3 H232058 11.321 11.088 7.979 -0.2203 0.0132 3.7915 25162TIP3 OH232059 4.520 6.257 2.166 0.3365 -0.9036 -0.1816 25162TIP3 H132060 4.504 6.343 2.128 -0.4433 -1.7044 -1.7512 25162TIP3 H232061 4.592 6.271 2.228 -0.6418 1.1119 0.5962 25163TIP3 OH232062 6.755 0.434 13.015 0.1029 -0.4487 0.4060 25163TIP3 H132063 6.790 0.523 13.020 -1.4525 0.1378 1.6741 25163TIP3 H232064 6.757 0.413 12.922 1.2755 0.5787 0.1732 25164TIP3 OH232065 0.566 11.561 1.669 -0.3400 0.2474 0.9913 25164TIP3 H132066 0.493 11.588 1.724 -0.3203 -3.1607 2.9789 25164TIP3 H232067 0.644 11.593 1.714 -0.4715 1.2367 0.5317 25165TIP3 OH232068 5.391 0.947 0.968 0.1977 0.2124 0.1665 25165TIP3 H132069 5.350 0.861 0.969 3.9102 -1.7455 0.4633 25165TIP3 H232070 5.437 0.952 1.052 2.2078 1.2822 -0.9318 25166TIP3 OH232071 3.531 4.493 3.413 -0.1071 0.0316 0.3161 25166TIP3 H132072 3.496 4.442 3.486 1.4124 -0.7278 0.5303 25166TIP3 H232073 3.467 4.564 3.402 -0.3689 0.1714 2.3830 25167TIP3 OH232074 2.417 4.804 9.583 0.2680 0.6093 0.2352 25167TIP3 H132075 2.448 4.776 9.669 -0.0036 -0.0460 0.1273 25167TIP3 H232076 2.471 4.756 9.521 0.7277 1.3773 0.0328 25168TIP3 OH232077 0.068 5.047 12.740 -0.5221 -0.5292 -0.6348 25168TIP3 H132078 0.147 5.079 12.783 -0.8960 -0.1424 -0.2333 25168TIP3 H232079 0.057 5.104 12.664 0.0639 -1.1293 -1.1846 25169TIP3 OH232080 10.924 6.996 3.136 0.1903 0.3374 0.4472 25169TIP3 H132081 10.844 7.014 3.087 -0.0803 0.3558 0.8932 25169TIP3 H232082 10.945 6.905 3.115 0.6427 0.6457 -0.5052 25170TIP3 OH232083 3.594 10.372 8.322 -0.0553 0.3320 -0.3055 25170TIP3 H132084 3.622 10.463 8.307 -0.1502 0.3338 -0.4762 25170TIP3 H232085 3.508 10.380 8.363 0.2966 0.3288 0.4438 25171TIP3 OH232086 0.171 0.785 10.002 -0.1465 0.0387 0.0197 25171TIP3 H132087 0.254 0.830 9.985 0.7340 -0.6348 2.2407 25171TIP3 H232088 0.187 0.694 9.979 -0.5467 0.0529 -0.3317 25172TIP3 OH232089 7.442 7.835 11.753 -0.4092 -0.2860 0.1506 25172TIP3 H132090 7.407 7.765 11.808 -0.6782 0.4131 0.8814 25172TIP3 H232091 7.379 7.906 11.762 -0.4381 -0.1403 -1.0343 25173TIP3 OH232092 7.606 5.134 8.543 -0.3063 0.3600 0.9960 25173TIP3 H132093 7.585 5.189 8.468 1.4098 0.4709 0.5347 25173TIP3 H232094 7.586 5.045 8.514 1.5378 0.2540 -0.1353 25174TIP3 OH232095 0.900 9.753 12.469 0.7650 -0.2516 -0.3216 25174TIP3 H132096 0.976 9.808 12.452 0.0844 1.2489 1.2232 25174TIP3 H232097 0.853 9.797 12.540 -0.5937 -2.0824 0.0015 25175TIP3 OH232098 10.466 7.005 11.951 0.3145 0.2068 0.4644 25175TIP3 H132099 10.454 7.100 11.953 -0.5859 0.1661 -1.0639 25175TIP3 H232100 10.514 6.988 11.870 -1.0312 -0.7387 -0.1941 25176TIP3 OH232101 1.961 7.496 9.485 -0.1267 0.0601 -0.4467 25176TIP3 H132102 2.044 7.455 9.459 0.0400 0.3309 -0.3408 25176TIP3 H232103 1.942 7.459 9.571 0.8521 1.4047 0.3848 25177TIP3 OH232104 3.636 6.943 4.096 0.1132 -0.0791 -0.7761 25177TIP3 H132105 3.657 6.895 4.015 -0.3411 -0.4887 -0.6529 25177TIP3 H232106 3.625 7.033 4.067 -1.5143 -0.4563 -1.4287 25178TIP3 OH232107 2.499 11.721 10.317 -0.3089 0.5719 0.0165 25178TIP3 H132108 2.587 11.754 10.330 0.4404 -0.6847 -1.4935 25178TIP3 H232109 2.471 11.760 10.234 -1.0441 0.6944 0.3158 25179TIP3 OH232110 9.746 6.565 11.564 -0.3082 0.8333 0.2827 25179TIP3 H132111 9.822 6.557 11.623 -0.0703 -0.7468 -0.1771 25179TIP3 H232112 9.711 6.476 11.559 0.5641 0.5365 -3.0890 25180TIP3 OH232113 10.121 7.232 11.501 -0.0769 -0.3213 -0.0561 25180TIP3 H132114 10.157 7.315 11.471 0.1898 0.3708 1.9723 25180TIP3 H232115 10.081 7.253 11.586 1.9671 -2.6357 1.6178 25181TIP3 OH232116 0.704 7.743 10.175 0.1431 0.1885 -0.7556 25181TIP3 H132117 0.642 7.810 10.146 -1.6302 -1.2156 -0.4012 25181TIP3 H232118 0.784 7.760 10.125 -1.3990 0.4152 -3.3177 25182TIP3 OH232119 1.510 8.395 9.819 -0.1609 0.1922 -0.3945 25182TIP3 H132120 1.554 8.421 9.738 1.8715 -0.1070 0.5579 25182TIP3 H232121 1.468 8.475 9.850 0.6748 0.8002 -0.7796 25183TIP3 OH232122 7.989 7.379 0.653 0.2817 0.3457 0.2034 25183TIP3 H132123 7.970 7.347 0.564 -0.3114 3.1809 -0.8038 25183TIP3 H232124 8.080 7.355 0.668 0.0939 -1.0677 -0.7552 25184TIP3 OH232125 4.517 7.548 8.530 0.0024 -0.1823 0.7095 25184TIP3 H132126 4.488 7.502 8.609 -0.4188 0.2953 0.8400 25184TIP3 H232127 4.443 7.605 8.507 0.5509 0.5181 0.6288 25185TIP3 OH232128 9.807 11.755 9.718 -0.2148 0.1367 0.0662 25185TIP3 H132129 9.852 11.831 9.756 -0.8866 -0.1173 1.4452 25185TIP3 H232130 9.723 11.753 9.763 -0.4062 -1.1478 -0.3215 25186TIP3 OH232131 9.694 8.014 3.722 0.2140 -0.1261 -0.1921 25186TIP3 H132132 9.637 8.080 3.762 2.5087 2.6765 -1.1620 25186TIP3 H232133 9.665 8.009 3.631 -0.0829 -0.6043 -0.0709 25187TIP3 OH232134 9.457 9.697 9.240 0.5385 -0.2002 0.3988 25187TIP3 H132135 9.426 9.774 9.193 0.1956 -0.4354 0.2334 25187TIP3 H232136 9.540 9.674 9.198 0.1009 -0.5704 -0.2778 25188TIP3 OH232137 7.310 9.705 9.758 -0.2796 0.2771 0.0706 25188TIP3 H132138 7.248 9.632 9.751 1.3098 -0.9606 -3.5882 25188TIP3 H232139 7.294 9.758 9.679 1.4920 1.4346 0.4287 25189TIP3 OH232140 5.488 6.746 3.138 0.6250 -0.2279 -0.0251 25189TIP3 H132141 5.466 6.779 3.051 0.0176 0.6676 0.4478 25189TIP3 H232142 5.515 6.656 3.124 1.7909 0.2873 -1.3042 25190TIP3 OH232143 4.369 8.783 0.063 0.2487 1.1611 0.1967 25190TIP3 H132144 4.450 8.753 0.104 1.3044 -0.5705 -2.8753 25190TIP3 H232145 4.308 8.710 0.071 0.5200 0.7317 -1.3185 25191TIP3 OH232146 3.272 6.266 9.130 -0.1839 -0.0106 0.5057 25191TIP3 H132147 3.190 6.237 9.088 -0.3567 2.4306 -1.0699 25191TIP3 H232148 3.246 6.343 9.182 0.7114 -0.7715 2.1432 25192TIP3 OH232149 7.217 5.280 11.802 -0.2343 0.3525 -0.1514 25192TIP3 H132150 7.144 5.330 11.838 -0.2413 0.2156 0.0287 25192TIP3 H232151 7.289 5.297 11.863 -0.5311 -0.7077 0.5210 25193TIP3 OH232152 1.162 6.842 3.030 0.6650 0.4568 0.5410 25193TIP3 H132153 1.255 6.820 3.024 0.4945 -0.0194 -1.1418 25193TIP3 H232154 1.138 6.865 2.940 -0.4663 2.2452 1.2469 25194TIP3 OH232155 0.348 6.621 10.977 -0.6197 -0.1656 0.0824 25194TIP3 H132156 0.291 6.549 11.006 -0.7770 -0.0121 0.1573 25194TIP3 H232157 0.288 6.687 10.943 -0.6024 0.5819 1.4155 25195TIP3 OH232158 9.839 9.059 3.112 0.3412 0.4338 0.2930 25195TIP3 H132159 9.786 9.113 3.054 -1.3604 0.4021 1.7456 25195TIP3 H232160 9.926 9.099 3.109 -0.8726 3.4261 1.4339 25196TIP3 OH232161 10.105 0.733 0.790 -0.2420 0.0181 0.3492 25196TIP3 H132162 10.198 0.725 0.810 -0.1540 1.1140 0.4818 25196TIP3 H232163 10.103 0.758 0.697 -0.4598 -1.0937 0.0505 25197TIP3 OH232164 2.146 3.678 12.432 -0.2531 -0.0875 -0.6921 25197TIP3 H132165 2.137 3.773 12.419 0.7079 -0.1718 -2.1478 25197TIP3 H232166 2.080 3.640 12.374 0.6012 -0.3522 -1.4982 25198TIP3 OH232167 6.454 10.699 1.999 0.3047 -0.0070 -0.1825 25198TIP3 H132168 6.504 10.770 2.040 0.6405 -0.1713 -0.3087 25198TIP3 H232169 6.385 10.679 2.062 1.5640 -1.1207 0.8983 25199TIP3 OH232170 0.454 4.058 10.901 0.2117 -0.3466 0.4674 25199TIP3 H132171 0.478 4.003 10.975 -0.2725 -0.5585 0.4726 25199TIP3 H232172 0.499 4.141 10.916 1.1970 -0.8301 0.3054 25200TIP3 OH232173 9.144 10.747 13.056 -0.0288 0.1549 -0.1340 25200TIP3 H132174 9.171 10.807 13.125 0.2208 -0.1173 0.0076 25200TIP3 H232175 9.145 10.799 12.976 -2.4414 1.0977 0.3471 25201TIP3 OH232176 5.971 11.715 5.172 0.1243 -0.0024 -0.0357 25201TIP3 H132177 5.927 11.775 5.112 -0.8208 -1.6641 -1.0888 25201TIP3 H232178 6.003 11.644 5.116 2.1587 -0.0023 1.0263 25202TIP3 OH232179 2.806 3.567 1.599 -0.1184 0.0674 -0.9254 25202TIP3 H132180 2.792 3.578 1.693 2.2975 0.8609 -0.6083 25202TIP3 H232181 2.717 3.565 1.562 -1.1114 0.0831 1.3008 25203TIP3 OH232182 7.576 6.020 9.600 -0.3568 -0.2116 -0.8267 25203TIP3 H132183 7.622 5.976 9.528 -1.7353 0.6026 -2.2719 25203TIP3 H232184 7.490 6.041 9.564 -0.9308 0.6429 0.9362 25204TIP3 OH232185 11.005 0.932 0.542 0.8116 0.2362 -0.4578 25204TIP3 H132186 11.033 0.915 0.631 0.3865 1.1611 -0.1270 25204TIP3 H232187 10.986 0.846 0.505 1.3785 -0.1813 0.2077 25205TIP3 OH232188 9.942 11.054 1.678 -0.0638 0.0624 0.1531 25205TIP3 H132189 9.892 11.126 1.717 -1.7385 -1.2190 0.4550 25205TIP3 H232190 9.879 11.008 1.624 0.8767 -1.4228 0.2740 25206TIP3 OH232191 1.628 5.514 9.513 0.2100 -0.0356 -0.2799 25206TIP3 H132192 1.621 5.457 9.437 1.1763 1.3193 -1.4252 25206TIP3 H232193 1.567 5.476 9.577 0.5199 -2.0960 -1.1242 25207TIP3 OH232194 1.237 9.203 1.898 0.1281 0.2254 -0.2631 25207TIP3 H132195 1.230 9.129 1.838 0.3542 -2.4081 2.6605 25207TIP3 H232196 1.319 9.188 1.945 -0.1542 1.9667 0.8762 25208TIP3 OH232197 5.405 8.534 12.261 -0.0923 -0.1423 0.7842 25208TIP3 H132198 5.470 8.581 12.315 1.9663 -1.2223 -0.6462 25208TIP3 H232199 5.457 8.480 12.202 -2.3034 -0.2621 -1.1900 25209TIP3 OH232200 2.344 6.209 12.456 -0.1419 0.3751 0.6645 25209TIP3 H132201 2.305 6.293 12.432 0.4422 0.3016 -0.6197 25209TIP3 H232202 2.300 6.184 12.537 -2.7785 0.2535 -0.7103 25210TIP3 OH232203 2.715 11.740 0.182 -0.0108 -0.1739 -0.2134 25210TIP3 H132204 2.702 11.834 0.198 -0.5804 -0.1098 -0.9861 25210TIP3 H232205 2.803 11.735 0.144 0.1332 0.0155 0.0915 25211TIP3 OH232206 1.669 0.096 9.551 -0.5375 -0.1975 0.5862 25211TIP3 H132207 1.689 0.166 9.613 1.9796 -0.3240 0.0377 25211TIP3 H232208 1.675 0.138 9.465 -1.0786 -0.6390 0.3298 25212TIP3 OH232209 11.107 8.663 3.255 0.2684 0.1790 0.0465 25212TIP3 H132210 11.052 8.680 3.331 -1.1201 2.7763 -1.3947 25212TIP3 H232211 11.196 8.671 3.288 -0.2508 -0.5606 1.7328 25213TIP3 OH232212 5.071 6.442 3.329 0.5788 0.1291 0.5228 25213TIP3 H132213 5.151 6.437 3.277 0.6219 0.3684 0.5684 25213TIP3 H232214 5.047 6.534 3.327 -0.5391 -0.1543 -0.7618 25214TIP3 OH232215 3.487 7.393 4.383 0.0378 0.4278 -0.1816 25214TIP3 H132216 3.464 7.302 4.363 -2.6315 0.8785 0.4914 25214TIP3 H232217 3.506 7.393 4.477 -1.4383 0.7689 0.1472 25215TIP3 OH232218 4.246 9.635 9.691 -0.3110 0.4686 -0.0919 25215TIP3 H132219 4.223 9.563 9.631 -2.1558 0.1124 0.9656 25215TIP3 H232220 4.292 9.698 9.636 0.6386 -1.1481 -1.2330 25216TIP3 OH232221 4.227 3.422 10.885 -0.1966 0.3352 -0.0269 25216TIP3 H132222 4.313 3.387 10.862 0.6123 1.3981 1.3171 25216TIP3 H232223 4.243 3.511 10.916 -1.6355 0.1922 1.2755 25217TIP3 OH232224 9.241 6.635 0.337 -0.4184 0.1206 0.4291 25217TIP3 H132225 9.182 6.659 0.266 0.0471 2.2646 0.7237 25217TIP3 H232226 9.235 6.539 0.341 -1.8937 0.0946 -1.2215 25218TIP3 OH232227 1.615 2.849 12.703 0.0377 -0.3135 0.0182 25218TIP3 H132228 1.572 2.836 12.619 1.0350 -2.2178 -0.2416 25218TIP3 H232229 1.701 2.886 12.680 -0.1196 0.2157 0.2797 25219TIP3 OH232230 3.663 2.736 11.822 -0.2500 0.0739 -0.1391 25219TIP3 H132231 3.737 2.739 11.883 -0.0897 -0.5948 -0.2875 25219TIP3 H232232 3.586 2.736 11.878 -0.1842 1.8958 -0.0151 25220TIP3 OH232233 10.043 11.557 10.295 0.4936 -0.7564 0.1043 25220TIP3 H132234 10.018 11.538 10.386 0.3487 -0.7475 0.0660 25220TIP3 H232235 9.967 11.531 10.244 1.2161 -2.3917 -0.1808 25221TIP3 OH232236 5.388 9.990 12.775 0.3967 -0.8775 0.9107 25221TIP3 H132237 5.422 9.923 12.835 -1.3929 -1.3902 1.4124 25221TIP3 H232238 5.349 10.055 12.832 0.9105 -0.0736 0.3628 25222TIP3 OH232239 2.447 0.702 10.355 0.1093 0.7911 0.5707 25222TIP3 H132240 2.507 0.627 10.362 -0.7694 -0.2081 -1.7411 25222TIP3 H232241 2.499 0.770 10.312 -0.4050 -0.1702 -1.6976 25223TIP3 OH232242 9.438 2.065 1.832 -0.3853 -0.1801 0.3953 25223TIP3 H132243 9.418 2.135 1.770 1.4654 0.6356 0.6594 25223TIP3 H232244 9.372 1.997 1.813 -2.9664 2.0083 0.8803 25224TIP3 OH232245 9.414 5.892 3.893 0.2463 0.6969 -0.8293 25224TIP3 H132246 9.478 5.848 3.838 -1.2831 -1.0958 -1.2718 25224TIP3 H232247 9.441 5.872 3.983 -0.8452 -1.9538 -1.0121 25225TIP3 OH232248 10.226 9.673 4.293 -0.1129 0.7280 0.0778 25225TIP3 H132249 10.163 9.622 4.344 0.9535 -1.6591 -0.8499 25225TIP3 H232250 10.173 9.740 4.250 -2.3170 -1.8774 -1.5658 25226TIP3 OH232251 6.217 2.990 11.342 0.2629 -0.3680 0.5229 25226TIP3 H132252 6.283 2.998 11.273 2.5917 -0.1981 2.6003 25226TIP3 H232253 6.228 2.901 11.376 -0.0120 -0.0727 1.4218 25227TIP3 OH232254 4.201 1.572 9.777 0.6744 -0.3156 -0.5820 25227TIP3 H132255 4.236 1.517 9.846 -0.5249 -1.2960 -0.7284 25227TIP3 H232256 4.260 1.647 9.773 2.0413 -1.3370 -0.0311 25228TIP3 OH232257 0.333 5.751 0.177 -0.6746 0.6536 -0.1410 25228TIP3 H132258 0.413 5.797 0.200 0.2131 -0.2842 -1.2794 25228TIP3 H232259 0.308 5.705 0.257 -0.3011 1.2408 0.3220 25229TIP3 OH232260 3.343 4.440 9.954 0.1182 -0.1143 0.3570 25229TIP3 H132261 3.321 4.429 10.047 0.3414 0.2828 0.4610 25229TIP3 H232262 3.439 4.442 9.953 0.1260 -0.5068 0.0674 25230TIP3 OH232263 8.717 8.630 8.681 0.2674 0.0955 -0.3760 25230TIP3 H132264 8.786 8.602 8.742 -0.6385 2.7037 2.0746 25230TIP3 H232265 8.666 8.551 8.664 1.1316 -0.9514 1.5416 25231TIP3 OH232266 8.762 6.106 3.598 -0.0394 -0.0766 -0.1662 25231TIP3 H132267 8.750 6.040 3.667 1.1316 -2.0607 -1.7427 25231TIP3 H232268 8.674 6.128 3.570 -0.5078 0.1820 1.3957 25232TIP3 OH232269 2.462 6.447 13.160 -0.3108 0.6206 0.3623 25232TIP3 H132270 2.548 6.488 13.170 -0.2628 0.9417 -1.1498 25232TIP3 H232271 2.465 6.405 13.074 -0.9581 -1.1479 1.1441 25233TIP3 OH232272 10.917 2.193 2.415 -0.1285 -0.0382 0.1731 25233TIP3 H132273 10.934 2.193 2.321 0.7442 -1.7864 0.2868 25233TIP3 H232274 11.003 2.178 2.455 -0.0873 2.8725 1.4038 25234TIP3 OH232275 7.264 10.143 13.063 -0.6304 -0.6164 -0.4218 25234TIP3 H132276 7.309 10.226 13.048 -2.1003 0.1826 -0.5808 25234TIP3 H232277 7.174 10.158 13.033 -1.5822 -1.4711 1.7516 25235TIP3 OH232278 11.687 6.530 12.370 0.0204 -0.5666 -0.3528 25235TIP3 H132279 11.726 6.479 12.299 -0.8289 -2.2832 0.3484 25235TIP3 H232280 11.609 6.569 12.332 0.6264 0.1720 -0.8722 25236TIP3 OH232281 11.389 5.906 9.281 0.0755 0.3628 0.1447 25236TIP3 H132282 11.359 5.843 9.347 -0.4180 1.2640 0.8034 25236TIP3 H232283 11.481 5.922 9.303 -0.0174 0.4670 0.4767 25237TIP3 OH232284 4.913 10.691 13.070 -0.4745 -0.0163 0.3716 25237TIP3 H132285 4.858 10.613 13.082 0.5085 -0.6411 0.9734 25237TIP3 H232286 4.951 10.681 12.983 -1.4817 0.5360 -0.1415 25238TIP3 OH232287 7.251 4.626 0.997 -0.0365 0.2828 -1.0673 25238TIP3 H132288 7.299 4.628 0.914 1.1949 1.6692 -0.3729 25238TIP3 H232289 7.180 4.564 0.982 0.4437 0.1261 -2.9934 25239TIP3 OH232290 5.765 4.089 11.527 0.4083 -0.2914 -0.0942 25239TIP3 H132291 5.805 4.146 11.462 -0.4199 -0.3138 -0.6248 25239TIP3 H232292 5.708 4.147 11.578 0.5745 -0.3954 0.2139 25240TIP3 OH232293 6.393 3.162 10.578 -0.5031 0.6393 -0.0089 25240TIP3 H132294 6.420 3.104 10.507 0.5388 0.1853 0.7365 25240TIP3 H232295 6.363 3.242 10.533 -0.3824 0.1651 -0.9723 25241TIP3 OH232296 5.489 0.015 12.270 -0.2859 0.2117 -0.8719 25241TIP3 H132297 5.410 0.062 12.298 -0.1954 -0.0514 -0.1597 25241TIP3 H232298 5.495 -0.060 12.329 0.3724 0.0991 -1.0703 25242TIP3 OH232299 9.463 1.842 1.515 -0.1289 -0.7090 0.2040 25242TIP3 H132300 9.526 1.773 1.537 -0.2058 -1.0236 -0.4997 25242TIP3 H232301 9.377 1.803 1.533 -0.1429 -0.5134 0.5533 25243TIP3 OH232302 9.601 11.448 3.145 -0.6269 -0.4764 0.2481 25243TIP3 H132303 9.590 11.541 3.168 -0.0123 -0.4049 0.2720 25243TIP3 H232304 9.534 11.403 3.196 -0.3090 -0.1438 0.9869 25244TIP3 OH232305 4.446 3.692 0.399 -0.6296 0.5093 -0.1355 25244TIP3 H132306 4.462 3.759 0.333 1.4297 1.6835 1.4255 25244TIP3 H232307 4.410 3.739 0.474 0.4780 -0.1547 0.8533 25245TIP3 OH232308 7.894 3.568 3.281 0.6123 -0.0348 -0.0051 25245TIP3 H132309 7.974 3.515 3.272 0.7714 0.4589 -2.0773 25245TIP3 H232310 7.828 3.521 3.231 -0.8296 -1.0781 2.6955 25246TIP3 OH232311 4.974 1.673 9.726 -0.5323 0.0355 -0.1386 25246TIP3 H132312 4.923 1.733 9.671 -1.4877 -1.0736 -0.4949 25246TIP3 H232313 5.063 1.677 9.689 -0.4846 1.4890 0.0745 25247TIP3 OH232314 4.392 6.021 2.461 0.1551 0.3423 -0.7812 25247TIP3 H132315 4.420 5.953 2.521 1.2241 0.4578 -1.1260 25247TIP3 H232316 4.322 5.980 2.409 1.3457 -0.7728 -1.5493 25248TIP3 OH232317 6.946 1.705 12.763 0.0165 0.7414 0.1684 25248TIP3 H132318 6.969 1.620 12.800 1.0115 0.1232 -1.7280 25248TIP3 H232319 6.852 1.699 12.744 0.4755 -0.8150 -1.9659 25249TIP3 OH232320 3.109 11.120 2.004 -0.3335 -0.6116 0.7158 25249TIP3 H132321 3.136 11.058 1.937 -2.0990 -0.8304 0.1523 25249TIP3 H232322 3.092 11.066 2.081 -0.2551 -0.6103 0.7341 25250TIP3 OH232323 8.884 10.237 10.148 0.2034 -0.1741 -0.1382 25250TIP3 H132324 8.822 10.302 10.116 0.3500 -0.0553 -0.1795 25250TIP3 H232325 8.944 10.286 10.204 0.8366 -0.1108 -0.8579 25251TIP3 OH232326 7.809 5.367 0.371 0.0978 0.2587 0.0940 25251TIP3 H132327 7.785 5.460 0.370 0.6727 0.4408 1.1715 25251TIP3 H232328 7.858 5.356 0.453 1.3615 -0.6580 -0.7353 25252TIP3 OH232329 7.600 1.100 8.299 -0.2218 -0.0864 0.5496 25252TIP3 H132330 7.684 1.084 8.255 -1.1289 0.8944 -1.6965 25252TIP3 H232331 7.619 1.170 8.362 0.8549 -0.6312 0.8498 25253TIP3 OH232332 8.841 1.577 12.733 0.2746 0.3731 -0.8072 25253TIP3 H132333 8.903 1.552 12.801 1.0040 -0.0448 -1.6040 25253TIP3 H232334 8.773 1.627 12.779 1.1148 0.7015 0.1088 25254TIP3 OH232335 4.122 3.024 8.896 0.3533 -0.0168 0.0629 25254TIP3 H132336 4.145 2.940 8.857 0.2712 -0.3771 0.7774 25254TIP3 H232337 4.064 3.065 8.831 2.4977 0.6727 -1.5103 25255TIP3 OH232338 5.631 0.510 12.415 -0.0538 -0.1741 -0.1309 25255TIP3 H132339 5.707 0.565 12.434 -0.9253 1.2459 -0.6501 25255TIP3 H232340 5.608 0.471 12.500 -0.7856 2.0438 0.7550 25256TIP3 OH232341 5.939 11.106 12.649 -0.1192 -0.0196 0.6984 25256TIP3 H132342 5.943 11.014 12.674 0.6674 0.0649 0.8955 25256TIP3 H232343 5.860 11.112 12.594 1.2786 -1.4078 -1.6673 25257TIP3 OH232344 6.952 9.794 1.639 0.5584 -0.1794 -0.0927 25257TIP3 H132345 6.937 9.763 1.550 0.7576 -0.4159 -0.0434 25257TIP3 H232346 6.978 9.717 1.688 -0.3589 -0.2185 0.3694 25258TIP3 OH232347 11.521 9.121 1.014 0.3109 -0.3606 -0.3243 25258TIP3 H132348 11.451 9.128 0.948 0.3244 1.4926 -0.1948 25258TIP3 H232349 11.511 9.033 1.050 -3.6957 0.6619 1.5802 25259TIP3 OH232350 3.299 6.882 3.279 -0.9634 0.3499 0.2128 25259TIP3 H132351 3.226 6.836 3.319 -1.7018 0.2989 -1.1168 25259TIP3 H232352 3.260 6.927 3.203 0.5407 -0.5363 -1.1598 25260TIP3 OH232353 2.204 0.640 11.934 0.5787 0.0547 -0.0561 25260TIP3 H132354 2.156 0.720 11.956 0.6073 -0.4516 1.9683 25260TIP3 H232355 2.292 0.655 11.967 1.5541 0.4274 -2.5558 25261TIP3 OH232356 8.616 0.502 12.171 -0.5482 0.3479 0.3120 25261TIP3 H132357 8.581 0.423 12.213 -1.1471 0.8624 0.8124 25261TIP3 H232358 8.538 0.553 12.147 -0.1769 1.7398 1.8595 25262TIP3 OH232359 11.398 7.001 10.413 -0.1953 -0.2471 0.0140 25262TIP3 H132360 11.404 6.919 10.363 1.6178 -1.2647 1.7962 25262TIP3 H232361 11.487 7.035 10.415 -0.5413 0.6487 1.1199 25263TIP3 OH232362 10.770 9.257 9.201 -0.1375 -0.0453 0.4745 25263TIP3 H132363 10.855 9.217 9.220 0.2414 0.8003 0.6022 25263TIP3 H232364 10.712 9.224 9.271 -0.1595 -1.3144 -0.1088 25264TIP3 OH232365 10.436 10.927 13.097 0.1273 0.2726 -0.2250 25264TIP3 H132366 10.515 10.981 13.101 0.6828 -0.5116 -0.3453 25264TIP3 H232367 10.454 10.854 13.155 -0.3989 -0.0596 -0.4712 25265TIP3 OH232368 4.826 2.729 11.183 -0.1978 -0.0635 -0.2438 25265TIP3 H132369 4.811 2.823 11.198 0.0155 -0.2804 1.5349 25265TIP3 H232370 4.907 2.710 11.230 -1.1855 -1.4895 0.9489 25266TIP3 OH232371 1.514 7.401 0.045 0.3050 -0.3320 0.3592 25266TIP3 H132372 1.465 7.463 0.099 -0.7488 -1.5420 0.8670 25266TIP3 H232373 1.465 7.319 0.054 2.0063 -1.4034 0.2352 25267TIP3 OH232374 1.510 5.988 0.843 -0.4894 -0.7152 -0.1409 25267TIP3 H132375 1.596 6.029 0.840 -0.9410 0.2824 0.0280 25267TIP3 H232376 1.450 6.060 0.860 -1.3696 -1.3877 -0.3175 25268TIP3 OH232377 2.406 0.465 0.518 0.5379 -0.5074 0.5389 25268TIP3 H132378 2.363 0.388 0.482 0.1192 -0.0776 0.0959 25268TIP3 H232379 2.465 0.494 0.448 -0.3271 0.3713 0.1375 25269TIP3 OH232380 0.438 5.302 1.272 -0.4404 0.1924 -0.3827 25269TIP3 H132381 0.525 5.318 1.235 -1.0217 1.9331 -1.0940 25269TIP3 H232382 0.422 5.376 1.331 -1.0245 -0.6530 0.5514 25270TIP3 OH232383 6.290 6.657 11.837 0.7208 0.2457 -0.1817 25270TIP3 H132384 6.194 6.663 11.834 0.4764 -1.4431 1.8888 25270TIP3 H232385 6.308 6.563 11.842 2.4350 0.5805 0.6127 25271TIP3 OH232386 9.771 2.144 10.215 0.3238 -0.1922 -0.1686 25271TIP3 H132387 9.814 2.087 10.279 0.6817 -0.2904 -0.4955 25271TIP3 H232388 9.841 2.199 10.180 -0.0381 0.5326 0.2247 25272TIP3 OH232389 10.731 0.059 9.716 -0.2217 0.7559 -0.8209 25272TIP3 H132390 10.698 0.136 9.761 -1.6506 -0.3394 0.1001 25272TIP3 H232391 10.826 0.063 9.727 -0.3363 1.9581 -0.1125 25273TIP3 OH232392 10.912 5.042 12.808 0.1400 -0.3989 0.3452 25273TIP3 H132393 10.922 5.132 12.840 -0.2279 -0.2018 -0.0914 25273TIP3 H232394 10.912 5.050 12.713 -1.5646 -0.6602 0.2892 25274TIP3 OH232395 6.790 10.652 11.233 -0.1443 0.0527 0.1625 25274TIP3 H132396 6.867 10.602 11.261 1.0016 2.4535 1.6618 25274TIP3 H232397 6.741 10.592 11.177 1.9705 -2.1201 0.4826 25275TIP3 OH232398 3.186 11.359 9.344 -0.4698 -0.2110 -0.0731 25275TIP3 H132399 3.134 11.406 9.278 -1.0945 -0.9243 -0.1104 25275TIP3 H232400 3.190 11.419 9.418 -3.9628 -1.1950 1.1389 25276TIP3 OH232401 2.309 0.682 1.729 0.6745 0.4924 0.3564 25276TIP3 H132402 2.243 0.739 1.689 -0.2178 0.3638 1.6127 25276TIP3 H232403 2.318 0.609 1.668 0.3554 0.9741 -0.2774 25277TIP3 OH232404 1.901 3.893 0.470 0.4911 0.5205 0.1055 25277TIP3 H132405 1.973 3.895 0.408 -0.1549 -1.2361 -0.7635 25277TIP3 H232406 1.856 3.810 0.453 -1.9160 1.6620 0.3940 25278TIP3 OH232407 2.334 11.354 2.314 0.0869 0.6429 -0.3459 25278TIP3 H132408 2.334 11.405 2.395 -2.9489 -1.7066 1.3166 25278TIP3 H232409 2.389 11.278 2.333 1.7909 1.4821 -1.6273 25279TIP3 OH232410 7.158 6.831 8.393 -1.0908 -0.6166 0.2862 25279TIP3 H132411 7.185 6.807 8.482 0.5944 0.5421 0.1289 25279TIP3 H232412 7.087 6.894 8.406 -1.7207 -1.3928 0.7562 25280TIP3 OH232413 9.106 0.420 2.237 -0.1606 -0.3298 0.0304 25280TIP3 H132414 9.060 0.363 2.176 -0.1916 -1.4733 1.0977 25280TIP3 H232415 9.174 0.462 2.183 -1.1692 -0.1102 -1.1145 25281TIP3 OH232416 3.524 2.978 1.989 0.3221 -0.1983 -0.1698 25281TIP3 H132417 3.514 2.887 1.963 -0.6007 -0.0039 -0.5405 25281TIP3 H232418 3.605 3.007 1.947 -1.0473 0.0728 -2.8061 25282TIP3 OH232419 6.090 0.931 9.211 0.0070 -0.0588 -0.2142 25282TIP3 H132420 6.065 0.866 9.277 -1.6715 1.4505 0.7324 25282TIP3 H232421 6.007 0.961 9.174 0.8243 0.5342 -1.6503 25283TIP3 OH232422 4.211 1.843 2.728 -0.5173 -0.0911 -0.4115 25283TIP3 H132423 4.207 1.937 2.715 0.9646 0.3634 1.9352 25283TIP3 H232424 4.264 1.811 2.655 1.7000 1.3671 0.4800 25284TIP3 OH232425 9.207 7.435 4.018 -0.1654 -0.2654 0.0452 25284TIP3 H132426 9.289 7.482 4.003 -0.7436 0.3888 -1.1552 25284TIP3 H232427 9.215 7.403 4.108 0.0441 2.5779 1.1528 25285TIP3 OH232428 5.568 5.461 10.614 0.0861 -0.3681 -0.3694 25285TIP3 H132429 5.488 5.509 10.595 -0.3550 -1.0146 -0.1784 25285TIP3 H232430 5.598 5.496 10.698 -0.3989 -0.6328 -0.0832 25286TIP3 OH232431 5.669 10.833 2.179 0.3450 0.0673 0.2571 25286TIP3 H132432 5.641 10.894 2.111 -0.3608 -1.9571 -1.3560 25286TIP3 H232433 5.588 10.807 2.223 0.7548 1.0753 1.7065 25287TIP3 OH232434 6.884 5.647 11.458 -1.0998 0.7959 -0.7588 25287TIP3 H132435 6.877 5.716 11.392 -1.7905 1.2410 -0.2406 25287TIP3 H232436 6.847 5.570 11.415 -0.0832 0.6663 -1.4357 25288TIP3 OH232437 2.232 11.147 13.184 0.2391 0.4526 0.0853 25288TIP3 H132438 2.257 11.145 13.091 -0.8447 -0.2659 -0.2111 25288TIP3 H232439 2.161 11.083 13.191 1.9293 -1.3778 1.8841 25289TIP3 OH232440 4.284 9.831 11.639 0.1800 -0.1342 -0.0294 25289TIP3 H132441 4.357 9.853 11.581 -1.1601 0.3526 -1.5853 25289TIP3 H232442 4.294 9.737 11.655 2.2111 0.2315 1.3740 25290TIP3 OH232443 1.450 7.115 13.174 -0.0997 0.1392 -0.1270 25290TIP3 H132444 1.479 7.121 13.083 -0.3199 0.6160 -0.1710 25290TIP3 H232445 1.356 7.099 13.168 -0.1586 0.4134 0.0129 25291TIP3 OH232446 11.632 4.842 11.179 0.3876 0.2661 0.4201 25291TIP3 H132447 11.560 4.897 11.209 0.8834 1.1531 0.0114 25291TIP3 H232448 11.694 4.903 11.139 1.1351 -0.5427 0.3188 25292TIP3 OH232449 9.340 5.017 2.027 -0.9604 -0.1452 -0.0855 25292TIP3 H132450 9.399 4.993 1.956 -0.4930 -0.3620 0.3686 25292TIP3 H232451 9.267 5.063 1.984 0.2941 1.5372 -0.4907 25293TIP3 OH232452 10.769 2.834 10.524 -0.2107 0.6077 0.9902 25293TIP3 H132453 10.813 2.770 10.468 -3.8118 0.6357 -2.2399 25293TIP3 H232454 10.803 2.816 10.612 3.0579 -1.9142 -0.5494 25294TIP3 OH232455 9.730 4.041 1.567 0.5268 0.0689 -0.7325 25294TIP3 H132456 9.763 4.045 1.477 0.3242 0.2105 -0.8017 25294TIP3 H232457 9.669 3.967 1.568 0.8000 -0.1560 -0.6197 25295TIP3 OH232458 0.500 0.616 2.030 0.8540 -0.1094 -0.3855 25295TIP3 H132459 0.511 0.542 2.088 1.3319 -1.5415 -2.2084 25295TIP3 H232460 0.405 0.626 2.021 0.7757 0.1849 0.6633 25296TIP3 OH232461 2.352 0.627 10.798 -0.4318 0.0616 -0.1336 25296TIP3 H132462 2.261 0.620 10.826 0.1510 -1.3682 1.5564 25296TIP3 H232463 2.376 0.539 10.771 0.3384 0.5276 -1.0382 25297TIP3 OH232464 4.038 1.043 2.363 0.0581 -0.0123 -0.8224 25297TIP3 H132465 3.972 0.995 2.414 -1.3589 1.0653 -1.5710 25297TIP3 H232466 4.070 1.111 2.422 1.1273 -1.0074 -0.1959 25298TIP3 OH232467 4.422 8.967 4.141 -0.4648 0.0162 0.6675 25298TIP3 H132468 4.349 8.943 4.199 -1.2144 2.8070 1.0698 25298TIP3 H232469 4.487 9.005 4.200 0.6831 -1.0930 0.1293 25299TIP3 OH232470 1.568 1.325 2.485 0.1836 -0.2358 0.4980 25299TIP3 H132471 1.505 1.358 2.550 0.5955 1.0282 0.2824 25299TIP3 H232472 1.651 1.321 2.533 0.5482 0.9683 0.0052 25300TIP3 OH232473 7.836 11.389 9.952 -0.9617 0.1610 -0.4054 25300TIP3 H132474 7.870 11.299 9.945 -0.8505 0.2202 -0.6583 25300TIP3 H232475 7.744 11.382 9.926 -1.1939 -0.0285 0.4444 25301TIP3 OH232476 6.398 2.262 2.702 -0.6626 0.1019 -0.4079 25301TIP3 H132477 6.351 2.189 2.743 1.7027 0.0792 2.5644 25301TIP3 H232478 6.424 2.228 2.616 2.7378 -3.8242 1.8356 25302TIP3 OH232479 8.246 3.521 12.996 0.2272 0.0847 0.0612 25302TIP3 H132480 8.172 3.476 12.956 0.0730 0.7784 -0.4540 25302TIP3 H232481 8.305 3.542 12.924 0.4591 0.4011 0.3343 25303TIP3 OH232482 4.519 8.635 2.451 -0.2961 -0.3548 0.0321 25303TIP3 H132483 4.492 8.687 2.526 0.6880 0.0277 0.1403 25303TIP3 H232484 4.475 8.675 2.376 2.2367 2.2241 -0.2610 25304TIP3 OH232485 8.339 9.999 9.466 -0.3487 0.3284 0.2692 25304TIP3 H132486 8.350 10.083 9.422 -0.6482 0.1346 -0.1821 25304TIP3 H232487 8.294 10.020 9.548 -0.3784 0.6134 0.1786 25305TIP3 OH232488 6.872 0.571 11.966 -0.2536 -0.1597 0.1795 25305TIP3 H132489 6.859 0.589 12.059 -1.4288 1.7861 -0.3111 25305TIP3 H232490 6.957 0.610 11.946 -0.7609 0.9106 0.0873 25306TIP3 OH232491 6.080 9.365 1.136 -0.1607 -0.1911 -0.3447 25306TIP3 H132492 6.112 9.347 1.048 -1.2061 -1.3787 -0.5190 25306TIP3 H232493 5.991 9.331 1.136 0.1107 -1.0281 1.4260 25307TIP3 OH232494 7.519 8.695 0.219 0.1236 0.0547 -0.5593 25307TIP3 H132495 7.542 8.775 0.268 0.8808 1.2206 -2.6915 25307TIP3 H232496 7.570 8.626 0.261 1.0324 1.0675 0.0636 25308TIP3 OH232497 0.870 9.279 1.466 0.9256 0.5047 0.1357 25308TIP3 H132498 0.812 9.264 1.391 0.6166 0.3556 0.4047 25308TIP3 H232499 0.957 9.288 1.427 1.2717 -2.4819 -0.0418 25309TIP3 OH232500 11.619 1.697 4.225 0.1290 -0.1075 0.4994 25309TIP3 H132501 11.577 1.681 4.140 0.4121 -1.1424 0.5396 25309TIP3 H232502 11.549 1.731 4.281 -1.0649 -2.9827 0.9531 25310TIP3 OH232503 3.392 3.856 10.792 -0.0155 0.4103 0.2492 25310TIP3 H132504 3.399 3.760 10.788 -0.7596 0.3792 -1.2328 25310TIP3 H232505 3.401 3.884 10.701 -1.9270 1.5685 0.3463 25311TIP3 OH232506 4.927 2.605 2.205 -0.2603 -0.0199 0.2815 25311TIP3 H132507 4.979 2.527 2.186 1.2900 0.6424 1.5620 25311TIP3 H232508 4.991 2.676 2.207 -1.4076 1.0238 0.7328 25312TIP3 OH232509 4.622 9.091 11.649 -0.6231 -0.4730 0.2115 25312TIP3 H132510 4.605 9.057 11.737 -0.5977 0.1306 0.4561 25312TIP3 H232511 4.634 9.013 11.595 0.9907 -0.8444 1.0617 25313TIP3 OH232512 2.845 6.046 1.180 -0.7434 -0.0859 -0.4675 25313TIP3 H132513 2.837 5.972 1.241 -0.6331 -0.0321 -0.3871 25313TIP3 H232514 2.866 6.005 1.096 -1.7766 -0.2232 -0.6677 25314TIP3 OH232515 10.326 8.410 12.652 -0.1799 -0.3753 0.0174 25314TIP3 H132516 10.417 8.381 12.663 0.0675 -0.1768 -1.2882 25314TIP3 H232517 10.332 8.482 12.589 -1.0685 0.8239 1.2568 25315TIP3 OH232518 0.318 8.512 3.460 -0.3434 -0.4404 0.5446 25315TIP3 H132519 0.368 8.437 3.492 1.4970 -1.0890 -3.2688 25315TIP3 H232520 0.228 8.479 3.450 0.2427 -1.8959 -0.1828 25316TIP3 OH232521 10.138 3.062 0.185 0.0792 0.0391 -0.2675 25316TIP3 H132522 10.120 2.971 0.161 -1.0902 -0.1158 1.0700 25316TIP3 H232523 10.057 3.094 0.223 -0.6889 2.7726 -3.7114 25317TIP3 OH232524 10.334 5.389 0.095 -0.1390 -0.6447 0.1300 25317TIP3 H132525 10.350 5.447 0.021 -1.2685 -0.5171 -0.0311 25317TIP3 H232526 10.284 5.316 0.059 -0.5781 -0.6509 0.7254 25318TIP3 OH232527 1.713 11.629 0.175 0.3174 -0.8803 0.1977 25318TIP3 H132528 1.664 11.684 0.115 1.0483 -0.1433 0.2639 25318TIP3 H232529 1.660 11.550 0.184 -0.1794 -0.6674 -0.7951 25319TIP3 OH232530 6.098 6.095 11.109 0.4656 -0.1211 0.5518 25319TIP3 H132531 6.122 6.020 11.164 -0.4274 -0.0406 1.0769 25319TIP3 H232532 6.080 6.165 11.171 0.7004 0.3512 0.0905 25320TIP3 OH232533 6.645 5.942 12.688 -0.0890 -0.2817 -0.3910 25320TIP3 H132534 6.619 5.854 12.714 -1.0296 -0.4278 -1.7174 25320TIP3 H232535 6.596 6.000 12.746 0.4202 -0.6247 0.3880 25321TIP3 OH232536 8.153 1.121 4.350 -0.1071 0.1938 0.4823 25321TIP3 H132537 8.118 1.208 4.369 0.0911 0.5509 -0.7012 25321TIP3 H232538 8.147 1.074 4.433 0.5961 1.6078 1.3689 25322TIP3 OH232539 5.102 5.724 11.374 0.0469 -0.0625 -0.6857 25322TIP3 H132540 5.039 5.784 11.414 -0.3983 -0.5491 -0.6576 25322TIP3 H232541 5.157 5.781 11.319 0.0771 0.4699 -0.1159 25323TIP3 OH232542 1.051 1.756 10.679 -0.2033 0.0353 -0.0241 25323TIP3 H132543 1.127 1.796 10.722 -0.0006 -2.1141 1.7732 25323TIP3 H232544 1.019 1.692 10.741 -1.5617 -1.3769 -2.0538 25324TIP3 OH232545 2.187 10.218 11.527 -0.3209 -0.1043 0.0531 25324TIP3 H132546 2.178 10.272 11.448 -0.4304 1.4306 1.0903 25324TIP3 H232547 2.281 10.214 11.543 -0.2396 -1.0424 -0.5406 25325TIP3 OH232548 11.783 1.041 0.277 0.0888 0.0139 0.3521 25325TIP3 H132549 11.808 1.101 0.346 0.7665 -1.2444 1.2404 25325TIP3 H232550 11.701 1.077 0.242 1.8496 3.0121 -1.1025 25326TIP3 OH232551 8.614 0.906 1.348 0.3447 0.6941 -0.4799 25326TIP3 H132552 8.708 0.923 1.334 0.0309 2.0213 -1.1614 25326TIP3 H232553 8.572 0.938 1.268 -0.7643 0.8690 0.1589 25327TIP3 OH232554 0.586 2.949 0.056 -0.1821 0.0531 0.3161 25327TIP3 H132555 0.666 2.986 0.021 0.6231 0.4505 2.4627 25327TIP3 H232556 0.612 2.863 0.089 -1.5428 -1.6083 -2.5084 25328TIP3 OH232557 3.921 5.941 10.947 -0.3419 -0.3942 0.5728 25328TIP3 H132558 3.854 5.989 10.899 -0.1308 1.3727 1.9398 25328TIP3 H232559 3.959 5.882 10.882 -2.6259 -0.8798 -0.4401 25329TIP3 OH232560 2.528 5.693 12.262 0.4815 -0.1775 0.2933 25329TIP3 H132561 2.513 5.786 12.281 -3.0674 0.2215 -3.1687 25329TIP3 H232562 2.622 5.687 12.243 0.6381 2.9664 -0.4876 25330TIP3 OH232563 0.265 11.351 3.019 -0.2135 0.0959 -0.3915 25330TIP3 H132564 0.346 11.382 2.979 0.5015 1.4041 1.8936 25330TIP3 H232565 0.210 11.429 3.027 -2.3229 -0.9650 -3.0282 25331TIP3 OH232566 7.510 10.578 12.054 0.3382 0.4399 -0.5769 25331TIP3 H132567 7.559 10.499 12.031 2.8096 1.5749 0.4787 25331TIP3 H232568 7.434 10.545 12.102 1.5180 -1.3063 0.2188 25332TIP3 OH232569 5.782 8.589 9.660 0.0680 0.0328 -0.0751 25332TIP3 H132570 5.704 8.562 9.708 -0.3575 -1.8723 -1.7398 25332TIP3 H232571 5.749 8.647 9.591 0.1419 -0.6603 -0.6938 25333TIP3 OH232572 1.728 4.287 3.670 -0.1543 -0.1581 0.9408 25333TIP3 H132573 1.708 4.379 3.688 -0.4143 0.5906 -2.5453 25333TIP3 H232574 1.657 4.239 3.713 0.6986 1.0400 3.9745 25334TIP3 OH232575 5.939 5.996 4.801 -0.0342 0.5708 0.1087 25334TIP3 H132576 5.927 5.945 4.881 1.2810 -0.1226 -0.1128 25334TIP3 H232577 5.880 6.071 4.811 -0.6826 -0.0712 1.2313 25335TIP3 OH232578 0.877 0.208 13.048 0.8119 -0.4012 -0.0141 25335TIP3 H132579 0.879 0.119 13.013 1.8595 -0.2346 -0.4156 25335TIP3 H232580 0.840 0.199 13.136 -1.2562 -0.9082 -0.8898 25336TIP3 OH232581 3.159 5.466 4.693 -0.1343 0.1329 0.1778 25336TIP3 H132582 3.254 5.478 4.705 0.0723 -1.2639 0.1286 25336TIP3 H232583 3.146 5.372 4.704 -1.4304 0.2279 -0.4569 25337TIP3 OH232584 7.721 4.771 3.502 -0.4139 0.7276 -0.4315 25337TIP3 H132585 7.683 4.739 3.420 -1.1704 -0.5502 0.3770 25337TIP3 H232586 7.788 4.833 3.475 0.2358 -0.6218 -2.0650 25338TIP3 OH232587 6.391 0.908 9.868 0.1282 -0.0017 0.3480 25338TIP3 H132588 6.415 1.000 9.872 -0.5399 0.2515 -0.9445 25338TIP3 H232589 6.381 0.890 9.774 1.4674 -1.7116 0.4741 25339TIP3 OH232590 6.939 9.092 10.861 0.5263 0.1499 -0.2654 25339TIP3 H132591 6.886 9.164 10.898 -1.5805 0.5412 -3.5968 25339TIP3 H232592 6.883 9.015 10.870 1.4955 -0.4811 0.5128 25340TIP3 OH232593 10.598 8.367 12.708 -0.2508 0.4001 -0.0842 25340TIP3 H132594 10.646 8.429 12.654 -0.0044 1.0666 0.8715 25340TIP3 H232595 10.568 8.419 12.783 -0.0284 -0.6315 0.7470 25341TIP3 OH232596 9.617 3.628 10.347 -0.4392 -0.4080 0.9889 25341TIP3 H132597 9.527 3.636 10.315 0.4922 -0.0088 -1.8525 25341TIP3 H232598 9.635 3.711 10.390 -0.3023 1.1629 -1.8527 25342TIP3 OH232599 11.092 8.328 7.390 -0.1530 -0.1676 -0.1005 25342TIP3 H132600 11.152 8.389 7.347 0.4525 -0.6674 0.0117 25342TIP3 H232601 11.150 8.263 7.431 -0.6813 0.5996 1.9484 25343TIP3 OH232602 3.313 2.421 12.466 0.0554 0.0468 0.1859 25343TIP3 H132603 3.329 2.391 12.556 -0.0654 1.7964 0.8404 25343TIP3 H232604 3.252 2.493 12.476 -2.2332 -1.5094 -1.5878 25344TIP3 OH232605 5.557 1.037 2.971 -0.1897 0.5607 -0.4577 25344TIP3 H132606 5.639 1.018 3.017 -0.9154 -1.6333 0.0882 25344TIP3 H232607 5.573 1.007 2.881 -0.0840 1.0432 -0.6005 25345TIP3 OH232608 2.716 2.009 3.947 0.1034 0.4143 0.6711 25345TIP3 H132609 2.687 2.089 3.903 3.9688 1.4314 -0.4040 25345TIP3 H232610 2.693 1.939 3.886 -0.9120 1.0003 0.3597 25346TIP3 OH232611 9.274 11.540 11.804 0.0359 -0.1281 -0.1427 25346TIP3 H132612 9.287 11.462 11.751 1.0508 -0.8316 1.0948 25346TIP3 H232613 9.204 11.588 11.759 0.6541 -0.8170 -1.9312 25347TIP3 OH232614 9.139 1.158 0.555 0.0563 -0.3169 -0.5614 25347TIP3 H132615 9.198 1.083 0.567 -0.1004 -0.8696 -2.8388 25347TIP3 H232616 9.087 1.135 0.478 -0.0510 2.1039 -1.2759 25348TIP3 OH232617 11.341 3.093 8.231 -0.5248 -0.0686 -0.2610 25348TIP3 H132618 11.360 3.069 8.140 -1.8026 -0.1957 -0.5120 25348TIP3 H232619 11.247 3.077 8.241 -0.9073 2.2940 0.3639 25349TIP3 OH232620 10.230 11.024 9.033 -0.5261 0.6282 -0.0419 25349TIP3 H132621 10.279 10.970 8.971 0.5358 0.8772 0.5647 25349TIP3 H232622 10.263 10.997 9.119 -0.3088 1.9283 0.2933 25350TIP3 OH232623 2.978 3.733 3.309 -0.3181 0.0307 0.0780 25350TIP3 H132624 3.044 3.775 3.364 -1.6024 0.7603 1.1106 25350TIP3 H232625 2.953 3.654 3.357 1.3096 -1.4560 -1.3503 25351TIP3 OH232626 4.057 7.055 8.757 -0.3846 -0.1677 -0.1159 25351TIP3 H132627 4.116 7.122 8.722 0.7972 -1.4475 -0.6618 25351TIP3 H232628 4.112 6.978 8.769 -1.9412 -1.4303 -0.6654 25352TIP3 OH232629 10.388 1.859 12.419 0.1408 0.0299 0.2615 25352TIP3 H132630 10.322 1.844 12.487 0.1839 -1.0050 0.0965 25352TIP3 H232631 10.351 1.818 12.341 0.9715 -0.5718 0.1714 25353TIP3 OH232632 10.312 8.129 11.263 -1.1459 -0.1499 0.0318 25353TIP3 H132633 10.323 8.126 11.358 0.7908 -1.8082 -0.1607 25353TIP3 H232634 10.267 8.047 11.242 -1.2403 0.0416 -0.5204 25354TIP3 OH232635 5.564 9.481 0.316 0.2572 0.4593 -0.8542 25354TIP3 H132636 5.640 9.423 0.325 0.6855 1.1979 0.5513 25354TIP3 H232637 5.500 9.429 0.266 1.0776 -0.7651 -0.6706 25355TIP3 OH232638 4.065 2.526 12.270 -0.1145 0.2655 0.2245 25355TIP3 H132639 3.975 2.495 12.270 -0.4834 1.3135 0.0893 25355TIP3 H232640 4.115 2.454 12.232 -1.1835 0.4817 -1.7096 25356TIP3 OH232641 9.061 0.150 9.765 -0.0607 0.3950 0.0116 25356TIP3 H132642 9.054 0.062 9.727 -0.0955 0.7594 -0.8258 25356TIP3 H232643 9.152 0.158 9.791 -0.5685 -0.9180 2.6348 25357TIP3 OH232644 10.781 11.354 0.153 0.0176 0.0677 -0.7469 25357TIP3 H132645 10.832 11.373 0.232 -1.0442 2.2182 -0.5239 25357TIP3 H232646 10.841 11.303 0.098 1.7596 0.9104 0.2725 25358TIP3 OH232647 10.739 1.958 2.341 0.5653 0.3343 0.0502 25358TIP3 H132648 10.801 2.015 2.385 -0.3483 0.4673 1.1971 25358TIP3 H232649 10.659 1.962 2.394 -0.9495 1.3209 -2.1501 25359TIP3 OH232650 0.037 2.227 2.181 0.2767 -0.2392 0.7192 25359TIP3 H132651 0.082 2.311 2.170 -0.9627 0.4510 0.7773 25359TIP3 H232652 0.103 2.162 2.157 0.8728 0.7964 -0.5678 25360TIP3 OH232653 7.974 11.164 12.078 -0.0448 0.3212 0.1371 25360TIP3 H132654 7.894 11.168 12.025 1.3061 -0.9892 -2.1828 25360TIP3 H232655 8.019 11.086 12.047 -0.2671 -2.1780 5.0985 25361TIP3 OH232656 11.342 5.300 9.606 0.7636 -0.2501 -0.4493 25361TIP3 H132657 11.418 5.244 9.593 1.5472 0.9474 -1.1725 25361TIP3 H232658 11.378 5.383 9.638 -0.1680 0.5564 -1.4246 25362TIP3 OH232659 5.235 11.537 1.851 -0.2413 0.0709 0.5521 25362TIP3 H132660 5.266 11.457 1.807 -1.3913 -0.1416 0.0951 25362TIP3 H232661 5.243 11.518 1.944 -2.2590 -1.3271 0.4850 25363TIP3 OH232662 6.298 0.852 9.063 -0.2000 -0.1292 0.2366 25363TIP3 H132663 6.265 0.875 8.976 0.0019 1.7337 0.6009 25363TIP3 H232664 6.220 0.852 9.119 -0.1204 0.3320 0.3534 25364TIP3 OH232665 8.826 11.572 4.170 -0.3808 -0.2167 0.3842 25364TIP3 H132666 8.772 11.544 4.244 -0.9996 -3.1900 -1.0732 25364TIP3 H232667 8.763 11.596 4.102 0.1819 0.9484 0.2503 25365TIP3 OH232668 2.047 1.355 11.943 -0.0764 0.1897 -0.3820 25365TIP3 H132669 2.037 1.288 11.875 0.1355 -0.3126 0.0757 25365TIP3 H232670 2.125 1.404 11.917 0.3108 -0.3336 -0.2301 25366TIP3 OH232671 0.873 2.046 4.007 0.5201 -1.0868 -0.3968 25366TIP3 H132672 0.881 2.129 4.054 3.2468 -1.0480 -0.7859 25366TIP3 H232673 0.785 2.048 3.970 -0.5162 0.3495 1.8929 25367TIP3 OH232674 1.404 6.948 11.418 -0.6282 0.6534 0.1649 25367TIP3 H132675 1.391 6.988 11.331 -1.2520 0.9925 0.4129 25367TIP3 H232676 1.369 7.012 11.479 -0.9280 0.0555 0.6230 25368TIP3 OH232677 6.229 10.202 12.496 -0.2826 -0.5928 1.0763 25368TIP3 H132678 6.182 10.267 12.548 -0.3698 -0.1334 0.4337 25368TIP3 H232679 6.269 10.252 12.425 0.8372 -1.0305 1.3691 25369TIP3 OH232680 1.904 0.006 0.524 0.3021 0.3039 0.2459 25369TIP3 H132681 1.860 0.090 0.507 1.4127 1.0155 0.8143 25369TIP3 H232682 1.862 -0.028 0.603 0.1393 0.5285 0.2573 25370TIP3 OH232683 7.743 9.054 8.750 -0.2844 -0.1869 -0.4690 25370TIP3 H132684 7.654 9.023 8.763 -0.4169 0.5743 0.5867 25370TIP3 H232685 7.735 9.126 8.688 -0.3017 -0.5865 -0.9366 25371TIP3 OH232686 2.811 1.775 2.392 0.5649 0.0134 -0.3904 25371TIP3 H132687 2.765 1.774 2.308 2.6418 1.9803 -1.6730 25371TIP3 H232688 2.844 1.865 2.399 1.3911 -0.4230 2.0238 25372TIP3 OH232689 7.915 10.681 4.502 0.1281 -0.2716 -0.1191 25372TIP3 H132690 7.859 10.656 4.575 0.0710 -0.0882 -0.0979 25372TIP3 H232691 7.909 10.608 4.441 1.9186 -1.4393 1.0176 25373TIP3 OH232692 1.255 7.319 9.351 -0.2624 -0.0515 0.0402 25373TIP3 H132693 1.310 7.241 9.351 -1.2652 -0.8189 -2.0202 25373TIP3 H232694 1.309 7.387 9.311 -0.0696 -0.2172 0.0186 25374TIP3 OH232695 0.368 2.771 3.249 -0.5544 -0.0827 -0.3387 25374TIP3 H132696 0.390 2.748 3.159 -0.0637 3.6245 -1.3434 25374TIP3 H232697 0.288 2.823 3.242 -0.0096 1.0401 1.2283 25375TIP3 OH232698 8.197 6.952 0.356 0.0725 0.0477 0.5757 25375TIP3 H132699 8.267 6.974 0.294 0.9542 -0.1216 1.4828 25375TIP3 H232700 8.139 7.028 0.355 0.5211 0.3935 0.1653 25376TIP3 OH232701 7.982 2.158 12.758 -0.3250 -0.2187 -0.1292 25376TIP3 H132702 7.988 2.076 12.807 2.2114 0.2555 0.5412 25376TIP3 H232703 8.009 2.134 12.669 -0.7914 -0.3132 -0.2486 25377TIP3 OH232704 10.398 11.768 10.013 0.4862 -0.9885 0.2134 25377TIP3 H132705 10.406 11.837 9.947 1.7386 -2.7224 -1.5552 25377TIP3 H232706 10.420 11.811 10.095 -0.4368 1.0924 -0.5668 25378TIP3 OH232707 7.579 1.391 9.261 0.0189 0.7077 0.2552 25378TIP3 H132708 7.515 1.402 9.191 -1.0818 -0.5427 1.0358 25378TIP3 H232709 7.553 1.454 9.328 -2.7831 -2.2618 2.2117 25379TIP3 OH232710 7.011 3.174 12.277 0.2367 -0.4651 -0.1439 25379TIP3 H132711 7.006 3.172 12.181 -0.4468 -3.2694 -0.1392 25379TIP3 H232712 7.009 3.082 12.303 0.8293 0.1994 2.5779 25380TIP3 OH232713 1.709 7.962 10.141 0.0274 -0.0912 -0.0277 25380TIP3 H132714 1.649 7.895 10.175 -0.1224 0.1004 0.0882 25380TIP3 H232715 1.652 8.026 10.098 0.1507 0.0733 0.0524 25381TIP3 OH232716 8.048 1.265 1.750 0.0926 -0.1759 -0.0587 25381TIP3 H132717 7.965 1.217 1.748 -0.4525 0.7316 -1.9262 25381TIP3 H232718 8.044 1.318 1.830 -2.5470 2.1072 -1.5037 25382TIP3 OH232719 3.405 4.356 4.044 -0.2690 0.0153 0.2503 25382TIP3 H132720 3.477 4.360 4.106 0.1605 0.3952 -0.2678 25382TIP3 H232721 3.330 4.393 4.091 0.4359 1.8387 0.0199 25383TIP3 OH232722 8.794 6.556 9.308 0.0559 -0.0969 -0.5882 25383TIP3 H132723 8.850 6.513 9.244 -1.9431 -0.5599 -2.1169 25383TIP3 H232724 8.727 6.600 9.256 0.7900 3.2128 1.0058 25384TIP3 OH232725 4.430 6.561 1.678 0.4742 0.0862 -0.6392 25384TIP3 H132726 4.349 6.577 1.630 0.3495 -0.5462 -0.6523 25384TIP3 H232727 4.467 6.648 1.693 -1.0828 0.5441 0.9297 25385TIP3 OH232728 9.836 2.195 1.154 0.0076 0.6512 0.2125 25385TIP3 H132729 9.828 2.145 1.073 1.3496 0.1471 0.3640 25385TIP3 H232730 9.853 2.129 1.221 1.5197 1.2608 0.4657 25386TIP3 OH232731 6.133 11.271 0.903 -0.2410 0.8929 0.3535 25386TIP3 H132732 6.172 11.193 0.944 0.5168 1.9334 1.6849 25386TIP3 H232733 6.046 11.242 0.874 0.1370 -0.5178 0.5687 25387TIP3 OH232734 5.372 1.064 11.312 0.0654 0.3529 0.7267 25387TIP3 H132735 5.458 1.103 11.326 -0.3691 0.9125 1.9211 25387TIP3 H232736 5.314 1.138 11.295 -0.3582 0.0532 0.8492 25388TIP3 OH232737 3.709 10.662 12.796 -0.3633 0.0698 0.1919 25388TIP3 H132738 3.614 10.676 12.804 -0.0774 1.2942 1.8327 25388TIP3 H232739 3.720 10.568 12.807 -1.3795 -0.0875 0.0111 25389TIP3 OH232740 8.209 5.977 9.037 0.1632 -0.2798 -0.2700 25389TIP3 H132741 8.207 5.881 9.033 -0.9061 -0.2960 0.3703 25389TIP3 H232742 8.120 6.002 9.060 0.6459 0.8305 0.4606 25390TIP3 OH232743 10.138 10.998 0.572 -0.0953 -0.5153 -0.0865 25390TIP3 H132744 10.145 10.912 0.531 0.2981 0.1924 -1.5542 25390TIP3 H232745 10.224 11.015 0.608 0.4227 0.0692 -1.5172 25391TIP3 OH232746 1.732 6.227 12.791 -0.5066 0.2744 -0.0707 25391TIP3 H132747 1.800 6.160 12.787 -1.0852 -0.3347 0.0993 25391TIP3 H232748 1.780 6.310 12.788 0.2310 -0.1416 -0.0757 25392TIP3 OH232749 8.118 6.313 10.346 -0.2645 0.4348 0.1272 25392TIP3 H132750 8.164 6.363 10.278 0.9196 -2.5245 -1.4589 25392TIP3 H232751 8.036 6.360 10.359 0.3801 2.2821 -1.8285 25393TIP3 OH232752 7.770 2.140 12.128 -0.3025 0.8364 0.0229 25393TIP3 H132753 7.862 2.138 12.156 -0.1550 -0.9567 -0.5196 25393TIP3 H232754 7.727 2.197 12.193 0.9753 0.8136 0.9301 25394TIP3 OH232755 4.720 11.786 1.657 -0.0892 0.0212 -0.5295 25394TIP3 H132756 4.801 11.781 1.708 -0.1412 -1.6688 -0.5538 25394TIP3 H232757 4.652 11.796 1.723 -0.0784 -1.3250 -0.2747 25395TIP3 OH232758 1.233 7.927 10.668 -0.4565 0.0212 0.2389 25395TIP3 H132759 1.307 7.979 10.698 0.6993 -0.1585 -2.0563 25395TIP3 H232760 1.160 7.988 10.665 0.9555 1.8082 -2.8005 25396TIP3 OH232761 1.746 2.191 8.848 0.8340 -0.0943 -0.0478 25396TIP3 H132762 1.732 2.203 8.754 0.7981 1.9774 0.1883 25396TIP3 H232763 1.659 2.203 8.887 0.3927 -3.1253 0.1430 25397TIP3 OH232764 8.856 2.224 0.170 -0.2387 0.0245 -0.4091 25397TIP3 H132765 8.874 2.298 0.228 1.1616 -0.2433 -0.4637 25397TIP3 H232766 8.937 2.213 0.119 -0.2174 -1.8565 -0.0411 25398TIP3 OH232767 1.967 5.729 4.080 0.4339 0.0723 0.2142 25398TIP3 H132768 1.947 5.784 4.156 2.1691 2.4643 -0.9254 25398TIP3 H232769 1.905 5.756 4.013 0.2492 -0.5526 0.1275 25399TIP3 OH232770 7.988 6.645 2.544 -0.4409 0.2815 0.1476 25399TIP3 H132771 8.065 6.589 2.554 -0.8170 -0.0840 1.1483 25399TIP3 H232772 7.951 6.651 2.632 -1.0872 1.1374 -0.1628 25400TIP3 OH232773 1.997 11.442 11.693 0.2877 -0.1436 0.4111 25400TIP3 H132774 2.056 11.506 11.653 1.1361 -1.2005 -0.0671 25400TIP3 H232775 1.995 11.369 11.632 0.9222 -1.4214 1.8448 25401TIP3 OH232776 8.640 6.688 10.858 -0.6562 -0.1758 0.1928 25401TIP3 H132777 8.659 6.781 10.855 0.4349 -0.3898 0.2186 25401TIP3 H232778 8.602 6.674 10.946 0.0782 0.0834 0.5564 25402TIP3 OH232779 3.559 6.786 3.323 -0.1370 -0.1540 -0.1101 25402TIP3 H132780 3.477 6.834 3.335 -0.1085 0.1448 -1.0549 25402TIP3 H232781 3.553 6.749 3.236 0.5270 -0.5401 0.0002 25403TIP3 OH232782 11.166 8.212 7.790 0.1036 -0.2377 0.1936 25403TIP3 H132783 11.213 8.250 7.864 2.1728 -1.8176 -0.2189 25403TIP3 H232784 11.220 8.231 7.714 -0.5221 -1.1008 -0.4930 25404TIP3 OH232785 2.562 10.295 12.823 0.0199 0.4010 -0.3272 25404TIP3 H132786 2.516 10.211 12.827 0.5824 0.0793 -0.5491 25404TIP3 H232787 2.547 10.334 12.909 0.6196 -0.3940 0.1613 25405TIP3 OH232788 10.662 4.765 12.544 -0.4361 0.3187 -0.1689 25405TIP3 H132789 10.689 4.688 12.594 -1.7065 -0.0659 -0.0447 25405TIP3 H232790 10.722 4.834 12.574 0.5655 -0.5406 -0.1101 25406TIP3 OH232791 3.123 4.602 10.922 -0.7239 -0.4126 -0.0061 25406TIP3 H132792 3.208 4.636 10.950 -0.5241 -1.4981 0.7804 25406TIP3 H232793 3.126 4.607 10.826 1.7179 -3.6413 -0.2816 25407TIP3 OH232794 8.810 9.405 2.056 -0.7530 -0.2171 -0.3674 25407TIP3 H132795 8.875 9.462 2.096 -0.5934 -1.3567 1.1179 25407TIP3 H232796 8.861 9.335 2.015 -0.9722 0.2259 -1.4202 25408TIP3 OH232797 1.372 9.383 0.664 0.2151 -0.3005 0.2142 25408TIP3 H132798 1.454 9.337 0.645 0.0912 -0.2304 -0.5278 25408TIP3 H232799 1.334 9.401 0.577 -0.8621 -0.8476 0.5454 25409TIP3 OH232800 3.419 6.204 13.167 -0.2336 -0.1283 -0.3712 25409TIP3 H132801 3.505 6.163 13.158 0.0232 -0.1496 1.7050 25409TIP3 H232802 3.374 6.184 13.085 1.6974 -0.1845 -1.4740 25410TIP3 OH232803 5.626 2.679 11.275 -0.2443 -0.0747 -0.5701 25410TIP3 H132804 5.651 2.593 11.243 1.1617 -0.0963 0.4981 25410TIP3 H232805 5.581 2.662 11.358 2.0934 0.2648 0.8619 25411TIP3 OH232806 2.666 7.750 9.690 0.0508 0.1940 -0.2583 25411TIP3 H132807 2.668 7.664 9.732 -1.5236 0.0107 -0.5050 25411TIP3 H232808 2.647 7.733 9.598 -0.2935 0.7966 -0.3106 25412TIP3 OH232809 3.996 6.958 10.934 -0.1082 0.2613 -0.1821 25412TIP3 H132810 3.906 6.950 10.964 -0.4184 -3.0518 -1.5659 25412TIP3 H232811 4.045 6.981 11.013 -1.9257 0.3091 0.9964 25413TIP3 OH232812 6.062 6.580 11.148 -0.0098 0.1948 0.4216 25413TIP3 H132813 6.072 6.496 11.102 2.7691 1.6431 -1.9761 25413TIP3 H232814 6.148 6.595 11.188 -0.0572 2.3759 -0.1883 25414TIP3 OH232815 11.424 11.299 2.430 0.3707 -0.0386 0.1870 25414TIP3 H132816 11.337 11.311 2.391 1.4695 0.2772 -2.3776 25414TIP3 H232817 11.426 11.357 2.505 -0.8749 1.7061 -1.0677 25415TIP3 OH232818 7.313 5.324 9.791 0.0569 -0.8622 0.2128 25415TIP3 H132819 7.236 5.355 9.743 -1.0581 -1.9820 1.2063 25415TIP3 H232820 7.326 5.389 9.860 1.1414 0.2898 -1.0167 25416TIP3 OH232821 8.885 4.462 3.961 -0.0697 0.5796 0.0303 25416TIP3 H132822 8.969 4.439 3.921 -0.3355 1.1242 -0.8709 25416TIP3 H232823 8.907 4.481 4.053 1.3672 3.6036 -0.7896 25417TIP3 OH232824 2.757 7.542 12.748 -0.0114 -0.5265 -0.3409 25417TIP3 H132825 2.804 7.580 12.673 -2.5212 0.9896 -1.2527 25417TIP3 H232826 2.785 7.596 12.823 -1.1166 1.1363 -1.0760 25418TIP3 OH232827 1.220 3.234 9.988 0.0216 -0.3075 -0.3373 25418TIP3 H132828 1.162 3.188 10.048 -0.5286 0.2676 -0.4161 25418TIP3 H232829 1.206 3.191 9.903 -0.4665 -0.0297 -0.4031 25419TIP3 OH232830 5.879 0.252 11.515 -0.6699 -0.1076 -0.5465 25419TIP3 H132831 5.959 0.205 11.535 -0.9125 -0.6100 -0.7417 25419TIP3 H232832 5.823 0.239 11.591 -0.1970 1.0930 0.0341 25420TIP3 OH232833 11.229 3.893 1.642 0.2494 -0.1531 0.2546 25420TIP3 H132834 11.210 3.800 1.654 -1.5529 -0.0546 -1.3181 25420TIP3 H232835 11.162 3.923 1.580 1.4824 1.9401 -0.1544 25421TIP3 OH232836 10.391 4.722 10.135 -0.0932 -0.1118 0.1239 25421TIP3 H132837 10.480 4.757 10.143 -1.0584 2.7566 -0.5954 25421TIP3 H232838 10.398 4.633 10.168 3.3229 -0.4623 -1.1263 25422TIP3 OH232839 3.946 7.680 12.116 0.7997 -0.2129 -0.0690 25422TIP3 H132840 3.899 7.745 12.168 -3.3934 -2.1523 -1.0318 25422TIP3 H232841 3.924 7.596 12.156 1.2529 -1.4259 -2.1836 25423TIP3 OH232842 10.468 7.236 2.332 -0.1341 0.3951 -0.2159 25423TIP3 H132843 10.510 7.314 2.368 0.6952 -0.3232 0.4162 25423TIP3 H232844 10.384 7.232 2.377 -0.4919 1.3116 -0.7787 25424TIP3 OH232845 2.193 7.482 4.196 -0.2352 -0.1856 0.1804 25424TIP3 H132846 2.194 7.518 4.285 1.2534 0.2415 0.0277 25424TIP3 H232847 2.118 7.524 4.154 0.0742 0.9683 0.7227 25425TIP3 OH232848 4.983 5.010 4.333 0.1761 0.4285 -0.4718 25425TIP3 H132849 4.975 5.076 4.264 0.5255 2.5081 1.3699 25425TIP3 H232850 5.067 5.029 4.374 -1.0946 0.8857 2.0807 25426TIP3 OH232851 7.140 10.249 0.180 0.0521 0.1571 -0.0428 25426TIP3 H132852 7.198 10.303 0.126 -1.4071 0.9052 -0.9227 25426TIP3 H232853 7.166 10.159 0.161 0.0954 0.4381 -1.4246 25427TIP3 OH232854 7.219 1.462 4.679 -0.4769 -0.9696 0.4254 25427TIP3 H132855 7.256 1.484 4.764 -0.2761 -2.1363 0.6648 25427TIP3 H232856 7.124 1.462 4.693 -0.4723 -0.4695 0.4639 25428TIP3 OH232857 1.405 5.547 3.236 0.2991 0.5834 0.4394 25428TIP3 H132858 1.367 5.547 3.324 -0.0372 -1.4675 0.3384 25428TIP3 H232859 1.493 5.582 3.248 1.0138 -1.5115 1.9999 25429TIP3 OH232860 11.044 6.692 11.251 0.1147 0.2901 -0.2619 25429TIP3 H132861 11.049 6.597 11.249 -1.1986 0.2100 -0.1611 25429TIP3 H232862 10.951 6.712 11.241 0.4109 1.5737 -0.6335 25430TIP3 OH232863 3.253 5.521 0.800 -0.4397 0.8483 0.0804 25430TIP3 H132864 3.172 5.556 0.763 0.0882 0.9684 -1.0088 25430TIP3 H232865 3.294 5.596 0.844 -1.6143 0.4513 1.9829 25431TIP3 OH232866 4.165 7.424 0.951 -0.0559 0.0027 0.5892 25431TIP3 H132867 4.238 7.441 1.011 0.2336 -0.4926 0.3895 25431TIP3 H232868 4.100 7.378 1.004 -0.4929 0.9912 0.9237 25432TIP3 OH232869 9.519 0.475 4.262 -0.2822 0.9477 0.4704 25432TIP3 H132870 9.533 0.512 4.349 -0.4796 1.1776 0.4040 25432TIP3 H232871 9.602 0.489 4.216 -0.7240 2.3504 0.0651 25433TIP3 OH232872 4.200 7.082 2.939 0.1016 0.8517 -0.0807 25433TIP3 H132873 4.150 7.162 2.953 0.8552 1.1000 1.3640 25433TIP3 H232874 4.169 7.022 3.006 -0.5993 -0.1771 -1.2721 25434TIP3 OH232875 8.730 4.753 4.486 0.0183 0.2997 -0.2861 25434TIP3 H132876 8.650 4.709 4.514 -0.6414 1.8831 0.4168 25434TIP3 H232877 8.728 4.838 4.531 1.1621 1.1227 -1.7201 25435TIP3 OH232878 11.127 10.222 1.781 -0.5138 0.4186 -0.1835 25435TIP3 H132879 11.214 10.261 1.770 0.9921 -1.6188 3.0109 25435TIP3 H232880 11.096 10.257 1.864 -2.8018 1.0120 -1.2153 25436TIP3 OH232881 10.199 0.074 11.426 -0.0780 -0.3121 0.3923 25436TIP3 H132882 10.271 0.070 11.489 -0.5202 -0.3452 0.9060 25436TIP3 H232883 10.121 0.055 11.478 -0.6309 1.1340 0.1467 25437TIP3 OH232884 3.165 6.650 2.726 0.2204 0.1179 -0.1229 25437TIP3 H132885 3.165 6.593 2.803 1.6318 0.2465 0.0013 25437TIP3 H232886 3.256 6.650 2.696 0.4371 2.8084 0.2785 25438TIP3 OH232887 6.337 2.994 4.696 -0.0741 0.1728 -0.0448 25438TIP3 H132888 6.351 3.081 4.658 0.3625 0.7316 1.3308 25438TIP3 H232889 6.267 3.006 4.760 -0.4270 -0.6244 -0.2645 25439TIP3 OH232890 6.265 10.989 12.861 -0.3959 0.0229 -0.3624 25439TIP3 H132891 6.189 10.971 12.918 1.4876 -0.2593 2.2537 25439TIP3 H232892 6.297 11.074 12.890 2.0123 -1.1789 0.7554 25440TIP3 OH232893 6.134 9.892 11.140 -0.2329 -0.7323 0.2844 25440TIP3 H132894 6.054 9.941 11.123 -0.9085 -1.8442 0.1542 25440TIP3 H232895 6.104 9.804 11.160 0.9633 -1.1544 0.2864 25441TIP3 OH232896 0.307 6.564 2.763 -0.0722 0.1719 -0.1615 25441TIP3 H132897 0.213 6.552 2.771 -0.1239 -1.6325 -2.4591 25441TIP3 H232898 0.318 6.658 2.749 -1.4702 0.4517 0.4996 25442TIP3 OH232899 0.361 11.117 8.957 -0.3296 -0.5273 0.0539 25442TIP3 H132900 0.397 11.039 9.001 0.0418 -0.3210 0.1209 25442TIP3 H232901 0.430 11.144 8.897 0.6269 1.2464 1.8225 25443TIP3 OH232902 4.805 11.073 3.332 0.1952 0.3735 -0.0553 25443TIP3 H132903 4.898 11.076 3.352 0.1662 0.1183 0.1313 25443TIP3 H232904 4.762 11.071 3.418 0.1057 -2.0895 -0.1004 25444TIP3 OH232905 7.461 3.126 11.163 0.3569 -0.7155 0.2235 25444TIP3 H132906 7.427 3.092 11.245 -2.5731 2.1341 0.4133 25444TIP3 H232907 7.536 3.180 11.189 -0.7255 0.4066 1.1679 25445TIP3 OH232908 1.546 0.425 10.472 0.4302 -0.9599 -0.1945 25445TIP3 H132909 1.615 0.484 10.502 -0.7874 0.6126 -0.3941 25445TIP3 H232910 1.479 0.429 10.541 -0.5095 -0.6045 -1.1080 25446TIP3 OH232911 2.920 5.257 0.539 -0.0374 0.2826 0.3977 25446TIP3 H132912 2.887 5.347 0.537 1.7713 1.0144 1.2549 25446TIP3 H232913 2.979 5.255 0.614 -1.6247 -2.2369 1.7031 25447TIP3 OH232914 7.025 3.757 12.291 0.1745 -0.1593 0.5924 25447TIP3 H132915 7.006 3.823 12.225 -0.4523 -1.5836 -0.7123 25447TIP3 H232916 6.940 3.738 12.331 -0.2098 -2.1789 -1.0332 25448TIP3 OH232917 7.349 1.845 4.098 -0.2920 0.1705 -0.1206 25448TIP3 H132918 7.335 1.784 4.171 -1.0861 -0.5840 -0.8758 25448TIP3 H232919 7.443 1.846 4.085 -0.3017 -1.2582 -0.3893 25449TIP3 OH232920 1.002 6.485 11.397 -0.5477 0.4248 -0.3810 25449TIP3 H132921 0.954 6.552 11.348 -0.4283 0.4070 -0.5246 25449TIP3 H232922 0.936 6.420 11.421 -0.7361 0.7748 0.0799 25450TIP3 OH232923 0.604 1.855 0.381 -0.1324 0.1046 -0.2862 25450TIP3 H132924 0.524 1.864 0.329 -0.4265 0.1090 0.1602 25450TIP3 H232925 0.574 1.823 0.466 0.3684 -0.1302 -0.1944 25451TIP3 OH232926 7.648 11.080 0.413 -0.0184 0.4079 0.1774 25451TIP3 H132927 7.627 11.063 0.321 -0.9416 0.3128 0.3986 25451TIP3 H232928 7.696 11.002 0.442 -0.8912 -0.1519 0.1352 25452TIP3 OH232929 6.126 0.459 10.297 -0.0491 1.1022 0.4536 25452TIP3 H132930 6.057 0.526 10.301 -2.0434 -0.6131 -2.2098 25452TIP3 H232931 6.169 0.474 10.213 -0.1421 -0.5949 0.0814 25453TIP3 OH232932 10.696 5.607 9.406 -0.2016 -0.4597 0.5737 25453TIP3 H132933 10.745 5.683 9.373 2.0267 -1.8021 0.5991 25453TIP3 H232934 10.694 5.619 9.501 1.1143 -0.9448 0.6785 25454TIP3 OH232935 2.046 0.024 12.152 0.0473 0.5601 -0.4866 25454TIP3 H132936 2.096 -0.021 12.220 0.4072 -0.4954 -1.4116 25454TIP3 H232937 1.981 0.076 12.200 1.0040 0.7218 0.6798 25455TIP3 OH232938 2.076 9.089 11.145 0.0358 -0.2432 -0.0300 25455TIP3 H132939 1.982 9.086 11.164 0.0189 -0.1238 -0.0947 25455TIP3 H232940 2.095 9.182 11.137 0.3499 -0.2096 0.9500 25456TIP3 OH232941 9.979 5.936 3.382 0.1598 0.0986 -0.0406 25456TIP3 H132942 10.068 5.954 3.352 -0.2730 0.4539 -1.1647 25456TIP3 H232943 9.924 5.991 3.326 -0.9604 -2.0235 -1.1397 25457TIP3 OH232944 5.246 9.315 1.043 -0.5807 -0.1373 0.3447 25457TIP3 H132945 5.297 9.311 0.962 0.3010 -2.6288 0.9431 25457TIP3 H232946 5.156 9.296 1.015 -0.0558 -2.5029 0.0491 25458TIP3 OH232947 8.692 4.655 12.406 0.5734 0.7838 0.0874 25458TIP3 H132948 8.731 4.601 12.474 1.0447 0.0092 -0.7689 25458TIP3 H232949 8.619 4.602 12.372 0.7565 0.8706 -0.4586 25459TIP3 OH232950 10.045 8.130 11.012 0.4463 0.3790 -0.0059 25459TIP3 H132951 9.974 8.192 11.023 -0.1094 -0.2527 0.0368 25459TIP3 H232952 10.125 8.183 11.015 0.0031 1.0232 0.5061 25460TIP3 OH232953 10.707 5.787 0.173 -0.5497 0.0395 -0.9324 25460TIP3 H132954 10.700 5.855 0.240 2.3055 -1.8527 1.5407 25460TIP3 H232955 10.771 5.820 0.111 -0.4639 0.3162 -0.6995 25461TIP3 OH232956 3.471 10.382 2.593 0.7743 -0.1410 0.0247 25461TIP3 H132957 3.527 10.323 2.642 0.4085 0.4633 1.2247 25461TIP3 H232958 3.382 10.350 2.609 0.4037 1.6452 2.1348 25462TIP3 OH232959 3.695 0.502 12.423 0.6004 -0.3095 -0.3110 25462TIP3 H132960 3.722 0.593 12.436 0.3604 0.0053 -1.8523 25462TIP3 H232961 3.771 0.460 12.382 2.6236 -2.1258 4.5389 25463TIP3 OH232962 8.434 1.749 1.017 0.3203 -0.3455 0.2352 25463TIP3 H132963 8.359 1.791 0.975 0.6537 1.3311 1.2421 25463TIP3 H232964 8.400 1.666 1.050 -1.4905 0.9375 1.8050 25464TIP3 OH232965 4.749 9.924 12.796 -0.2662 -0.6426 -0.0277 25464TIP3 H132966 4.751 9.834 12.762 -0.4211 -0.8539 0.5023 25464TIP3 H232967 4.748 9.913 12.891 -3.8615 -0.2313 0.1411 25465TIP3 OH232968 11.565 0.499 7.918 -0.0663 0.3112 0.2217 25465TIP3 H132969 11.481 0.530 7.949 -0.4246 1.1657 -1.4579 25465TIP3 H232970 11.611 0.578 7.889 1.1641 -0.1810 0.7608 25466TIP3 OH232971 0.846 7.831 3.974 0.3733 -0.1598 -0.0912 25466TIP3 H132972 0.846 7.844 3.879 0.4242 1.2339 0.0863 25466TIP3 H232973 0.936 7.850 4.001 -0.4464 3.3403 0.6842 25467TIP3 OH232974 7.327 1.221 2.175 -0.5410 0.7385 -0.5951 25467TIP3 H132975 7.307 1.127 2.172 -3.0059 1.2185 -1.6691 25467TIP3 H232976 7.360 1.241 2.088 -1.2617 1.1022 -0.7849 25468TIP3 OH232977 7.291 0.151 12.294 0.4099 0.3924 -0.2106 25468TIP3 H132978 7.340 0.135 12.374 0.6960 -0.2375 -0.5011 25468TIP3 H232979 7.271 0.245 12.296 1.5180 0.6419 -0.0200 25469TIP3 OH232980 10.399 0.086 0.893 -0.5837 -0.4091 0.6357 25469TIP3 H132981 10.379 0.048 0.978 0.7022 0.0568 1.1867 25469TIP3 H232982 10.438 0.171 0.914 1.7928 -1.1823 -0.2739 25470TIP3 OH232983 3.573 4.021 1.580 0.2936 -0.2952 0.5213 25470TIP3 H132984 3.615 3.993 1.499 1.0730 -0.9522 1.1269 25470TIP3 H232985 3.482 3.992 1.571 0.6658 -1.5164 0.3938 25471TIP3 OH232986 2.490 0.353 10.789 0.2911 0.4072 0.3843 25471TIP3 H132987 2.494 0.293 10.864 -1.1649 -1.0422 -0.6409 25471TIP3 H232988 2.495 0.296 10.712 2.1654 1.8915 -0.6793 25472TIP3 OH232989 5.501 7.705 1.857 -0.2469 -0.2616 0.2280 25472TIP3 H132990 5.560 7.758 1.804 1.4906 -1.0239 1.2987 25472TIP3 H232991 5.451 7.654 1.794 1.1859 -0.5419 -0.7367 25473TIP3 OH232992 4.160 9.033 3.236 0.0952 0.3811 0.3867 25473TIP3 H132993 4.251 9.045 3.209 0.1701 0.5549 0.7031 25473TIP3 H232994 4.111 9.092 3.179 0.1594 0.1456 0.0867 25474TIP3 OH232995 2.186 6.198 3.858 -0.3282 -0.0732 -0.2137 25474TIP3 H132996 2.163 6.256 3.931 -0.5955 0.8428 -1.0094 25474TIP3 H232997 2.205 6.114 3.900 0.5914 0.7141 1.0183 25475TIP3 OH232998 11.717 8.440 1.128 0.1852 -0.0663 0.0400 25475TIP3 H132999 11.772 8.515 1.149 -0.0896 0.7749 -2.0055 25475TIP3 H233000 11.769 8.363 1.152 1.3766 0.7497 0.1289 25476TIP3 OH233001 11.493 2.564 1.783 -0.0187 -0.3303 -0.3311 25476TIP3 H133002 11.488 2.660 1.788 -0.3532 -0.3455 -0.2818 25476TIP3 H233003 11.408 2.539 1.746 -1.3165 -0.7900 2.6331 25477TIP3 OH233004 2.580 5.003 9.735 0.4675 0.8214 -0.0037 25477TIP3 H133005 2.490 5.033 9.724 0.9853 1.9983 -1.2940 25477TIP3 H233006 2.571 4.912 9.764 -1.1264 1.0290 0.2479 25478TIP3 OH233007 5.983 10.873 11.624 -0.5847 0.2205 0.1539 25478TIP3 H133008 5.956 10.815 11.553 -0.3425 0.6153 -0.2636 25478TIP3 H233009 5.932 10.954 11.610 -0.7588 0.1947 0.6040 25479TIP3 OH233010 9.716 11.064 3.972 -0.6177 0.3472 -0.3944 25479TIP3 H133011 9.769 11.081 4.050 0.7542 0.2863 -1.2882 25479TIP3 H233012 9.667 11.145 3.958 0.7818 1.1639 -0.7125 25480TIP3 OH233013 9.438 10.079 11.189 -0.2773 -0.2379 -0.0393 25480TIP3 H133014 9.400 10.109 11.271 -0.2086 -0.6532 0.1464 25480TIP3 H233015 9.365 10.079 11.127 -0.1619 0.8588 -0.1998 25481TIP3 OH233016 3.439 2.673 11.028 -0.3723 0.0035 0.0988 25481TIP3 H133017 3.354 2.708 11.056 0.4970 0.9038 1.7685 25481TIP3 H233018 3.485 2.748 10.991 -0.4927 -0.6117 -1.3613 25482TIP3 OH233019 11.284 4.456 3.711 -0.8205 -0.8873 0.8488 25482TIP3 H133020 11.192 4.438 3.690 -0.6966 -0.1139 -0.4283 25482TIP3 H233021 11.332 4.424 3.635 -0.3831 2.4136 -0.4283 25483TIP3 OH233022 5.615 2.097 11.562 -0.0890 -0.6808 0.0512 25483TIP3 H133023 5.521 2.114 11.550 0.0176 -0.3558 -0.3261 25483TIP3 H233024 5.656 2.182 11.545 0.2275 -0.6802 0.7827 25484TIP3 OH233025 4.688 1.965 9.480 0.0546 0.5907 -0.2576 25484TIP3 H133026 4.694 1.986 9.573 -1.3459 0.0945 -0.0413 25484TIP3 H233027 4.691 2.050 9.436 -0.8799 0.9508 0.3442 25485TIP3 OH233028 7.836 8.853 12.934 -0.0346 -0.5938 0.3541 25485TIP3 H133029 7.867 8.864 12.844 -0.7470 1.5859 0.3161 25485TIP3 H233030 7.891 8.912 12.985 -1.5873 0.4496 0.8686 25486TIP3 OH233031 2.861 6.825 1.184 0.0023 0.4174 -0.4011 25486TIP3 H133032 2.814 6.803 1.104 0.6978 -0.3160 -0.6222 25486TIP3 H233033 2.825 6.765 1.250 0.8762 -0.4081 -0.6597 25487TIP3 OH233034 11.692 7.252 0.982 -0.4670 -0.8704 -0.4498 25487TIP3 H133035 11.783 7.224 0.973 -0.5322 -2.2351 2.1148 25487TIP3 H233036 11.689 7.301 1.064 -2.2173 -1.8980 0.1669 25488TIP3 OH233037 1.215 6.712 11.225 0.2146 -0.1080 -0.0229 25488TIP3 H133038 1.154 6.664 11.170 -0.8449 -0.0773 1.0863 25488TIP3 H233039 1.209 6.802 11.194 0.7997 -0.3533 -0.8710 25489TIP3 OH233040 5.850 9.425 1.853 -0.0727 0.2622 -0.2872 25489TIP3 H133041 5.880 9.369 1.926 0.6137 1.8431 0.6942 25489TIP3 H233042 5.930 9.448 1.806 -0.1015 1.7453 0.3246 25490TIP3 OH233043 1.584 7.852 12.730 0.4903 0.0671 -0.3801 25490TIP3 H133044 1.507 7.796 12.720 0.6888 -0.1761 -0.5782 25490TIP3 H233045 1.549 7.939 12.749 0.1875 -0.4159 1.5074 25491TIP3 OH233046 11.001 10.636 2.621 0.2763 -0.3181 0.0415 25491TIP3 H133047 11.032 10.576 2.554 0.0606 0.4855 -0.8017 25491TIP3 H233048 10.958 10.580 2.685 -1.8345 -0.9389 -1.7849 25492TIP3 OH233049 9.131 7.884 12.292 -0.3121 -0.4778 -0.4957 25492TIP3 H133050 9.098 7.920 12.374 -0.6006 -0.3190 -0.6775 25492TIP3 H233051 9.221 7.917 12.286 -0.1716 -0.7821 -0.0734 25493TIP3 OH233052 6.217 5.724 11.937 0.3135 0.4420 0.1123 25493TIP3 H133053 6.230 5.775 12.017 0.0458 0.2696 0.2649 25493TIP3 H233054 6.306 5.710 11.903 0.4159 0.6485 0.2953 25494TIP3 OH233055 4.579 8.713 11.778 0.3293 0.0720 0.3966 25494TIP3 H133056 4.591 8.634 11.725 -1.4436 1.7559 -2.8138 25494TIP3 H233057 4.637 8.778 11.738 1.8130 0.5246 3.0160 25495TIP3 OH233058 8.397 10.147 0.974 0.2206 -0.5853 0.2579 25495TIP3 H133059 8.443 10.208 1.030 0.8949 0.1668 -1.0679 25495TIP3 H233060 8.391 10.191 0.889 -1.5864 -1.2891 -0.0440 25496TIP3 OH233061 5.775 8.124 0.126 0.4011 0.3477 -0.2090 25496TIP3 H133062 5.773 8.212 0.088 -1.3483 0.1986 -0.5609 25496TIP3 H233063 5.702 8.078 0.084 2.8671 -2.1777 -2.1209 25497TIP3 OH233064 9.923 2.107 1.720 -0.3461 -0.4356 -0.3904 25497TIP3 H133065 9.898 2.136 1.807 -0.5655 0.2711 -0.6827 25497TIP3 H233066 10.017 2.092 1.725 -0.3062 -0.1007 -0.1184 25498TIP3 OH233067 7.885 7.296 9.985 -0.3013 0.9324 -0.2741 25498TIP3 H133068 7.942 7.282 9.909 -1.6982 2.1013 -1.6018 25498TIP3 H233069 7.810 7.239 9.971 1.2936 -2.1739 2.4943 25499TIP3 OH233070 10.141 8.971 11.389 -0.7020 -0.1572 -0.8276 25499TIP3 H133071 10.124 8.881 11.362 -0.8262 -0.4417 0.1393 25499TIP3 H233072 10.219 8.996 11.340 -1.4465 -0.3133 -2.1136 25500TIP3 OH233073 0.984 7.752 10.061 -0.1693 0.5747 0.6670 25500TIP3 H133074 1.072 7.736 10.094 0.4303 -0.1518 -1.1284 25500TIP3 H233075 0.970 7.846 10.077 1.3218 0.9241 0.1609 25501TIP3 OH233076 10.286 2.693 9.624 0.3887 0.0739 -0.2916 25501TIP3 H133077 10.220 2.672 9.690 1.2093 0.3518 0.6427 25501TIP3 H233078 10.238 2.689 9.541 -0.9535 0.8270 0.3912 25502TIP3 OH233079 8.644 9.830 3.027 0.2788 -0.4475 0.0604 25502TIP3 H133080 8.605 9.910 2.993 0.9242 0.2507 0.9279 25502TIP3 H233081 8.648 9.771 2.952 -1.6027 -0.2298 -0.2574 25503TIP3 OH233082 11.439 2.893 2.836 0.0825 0.4840 -0.1968 25503TIP3 H133083 11.431 2.974 2.886 -0.4455 0.0580 0.4370 25503TIP3 H233084 11.351 2.856 2.839 0.1945 0.1547 -0.9409 25504TIP3 OH233085 1.729 1.595 11.097 0.3213 -0.0138 0.0457 25504TIP3 H133086 1.700 1.527 11.036 -2.9900 1.9998 -0.8970 25504TIP3 H233087 1.669 1.668 11.081 2.4181 2.4286 2.3800 25505TIP3 OH233088 4.045 1.097 3.943 0.3636 0.7006 0.0414 25505TIP3 H133089 4.095 1.179 3.952 0.7407 0.2783 2.2931 25505TIP3 H233090 4.077 1.041 4.014 -1.1979 -0.7254 -0.3177 25506TIP3 OH233091 8.033 2.652 2.860 -0.1944 -0.1183 -0.2616 25506TIP3 H133092 8.054 2.734 2.904 -0.2243 -1.0296 1.5683 25506TIP3 H233093 7.984 2.677 2.782 -1.8027 1.5161 1.1976 25507TIP3 OH233094 11.531 2.271 1.793 0.3659 0.3849 0.0328 25507TIP3 H133095 11.523 2.232 1.705 2.1372 0.8288 -0.3627 25507TIP3 H233096 11.511 2.364 1.780 -0.0046 0.3388 0.2426 25508TIP3 OH233097 9.899 2.457 2.426 0.2532 0.9403 0.1141 25508TIP3 H133098 9.898 2.384 2.489 1.0015 1.3267 0.5853 25508TIP3 H233099 9.948 2.526 2.470 -1.0210 1.9959 -0.0442 25509TIP3 OH233100 1.050 10.040 3.135 -0.1121 1.1212 -0.0506 25509TIP3 H133101 1.097 9.968 3.093 0.3178 0.6964 1.1080 25509TIP3 H233102 1.008 10.087 3.063 -1.2209 -0.8633 -0.8029 25510TIP3 OH233103 3.261 2.866 9.103 -0.0149 0.0947 -0.0967 25510TIP3 H133104 3.298 2.939 9.152 1.2393 -0.8934 0.4839 25510TIP3 H233105 3.274 2.889 9.011 -3.0425 2.3049 -0.1224 25511TIP3 OH233106 3.051 10.806 11.825 -0.6683 -0.7714 -0.0330 25511TIP3 H133107 3.113 10.878 11.813 -2.2436 0.4260 -1.5393 25511TIP3 H233108 2.971 10.847 11.858 -1.2460 -1.9861 0.1465 25512TIP3 OH233109 10.623 9.189 1.004 0.3246 0.1352 0.6658 25512TIP3 H133110 10.687 9.253 0.972 0.2776 -0.6930 -1.1729 25512TIP3 H233111 10.580 9.234 1.077 1.7912 1.3623 0.8415 25513TIP3 OH233112 1.577 6.138 2.669 0.2407 -0.0995 0.1583 25513TIP3 H133113 1.631 6.060 2.659 0.4264 0.1207 -0.6064 25513TIP3 H233114 1.544 6.133 2.759 1.0145 -0.5645 0.4260 25514TIP3 OH233115 7.423 0.874 8.228 0.5919 0.0921 -0.4101 25514TIP3 H133116 7.367 0.901 8.156 1.1236 -0.0980 -0.9071 25514TIP3 H233117 7.470 0.953 8.253 -0.2065 0.3531 0.3009 25515TIP3 OH233118 11.651 11.738 9.751 0.0237 -0.0692 0.3085 25515TIP3 H133119 11.634 11.645 9.765 2.0435 -0.2950 1.7295 25515TIP3 H233120 11.712 11.741 9.678 -0.4974 0.2050 -0.1247 25516TIP3 OH233121 0.284 5.862 4.691 0.0962 0.2403 -0.1007 25516TIP3 H133122 0.258 5.924 4.758 1.6637 -0.8722 1.6274 25516TIP3 H233123 0.284 5.777 4.735 1.1438 -0.5400 -1.5054 25517TIP3 OH233124 4.474 6.532 12.156 0.7861 -0.0223 0.1479 25517TIP3 H133125 4.430 6.481 12.088 1.6769 1.1773 -1.4265 25517TIP3 H233126 4.434 6.619 12.150 -1.1936 -0.5983 3.2481 25518TIP3 OH233127 1.129 7.069 1.981 0.1605 0.0731 0.3397 25518TIP3 H133128 1.189 7.111 2.043 -0.4957 0.9041 0.4364 25518TIP3 H233129 1.054 7.128 1.977 -1.3216 -1.6417 1.3260 25519TIP3 OH233130 0.392 10.084 9.018 -0.1629 0.2564 0.2492 25519TIP3 H133131 0.399 10.053 8.927 2.0643 -0.7036 0.6698 25519TIP3 H233132 0.387 10.004 9.070 -0.1892 0.7691 1.0521 25520TIP3 OH233133 4.883 3.181 9.478 -0.0201 -0.2696 -0.3898 25520TIP3 H133134 4.901 3.088 9.490 0.2493 -0.1175 0.4613 25520TIP3 H233135 4.963 3.216 9.439 0.6535 -0.0486 1.1127 25521TIP3 OH233136 2.666 5.466 3.644 0.2144 -0.6434 -0.0678 25521TIP3 H133137 2.694 5.521 3.571 2.9035 -0.4670 0.9818 25521TIP3 H233138 2.628 5.526 3.708 -0.9984 -0.6438 -0.7614 25522TIP3 OH233139 2.528 9.408 2.419 -0.5750 -0.5315 0.4085 25522TIP3 H133140 2.511 9.320 2.385 0.5529 -1.2267 1.5546 25522TIP3 H233141 2.526 9.398 2.514 -0.7001 0.7531 0.5584 25523TIP3 OH233142 1.871 7.640 2.859 -0.3363 0.8895 -0.0871 25523TIP3 H133143 1.942 7.703 2.849 -1.5053 2.1990 -0.3301 25523TIP3 H233144 1.876 7.613 2.951 0.1220 1.3818 0.0357 25524TIP3 OH233145 4.864 0.483 11.053 0.7258 0.3945 0.1058 25524TIP3 H133146 4.846 0.390 11.070 -0.6181 0.5549 -0.3279 25524TIP3 H233147 4.910 0.513 11.132 -0.8958 -0.0988 1.3048 25525TIP3 OH233148 2.339 4.044 2.942 -0.0294 -0.5775 -0.1135 25525TIP3 H133149 2.296 4.120 2.903 1.7658 1.6758 2.0312 25525TIP3 H233150 2.360 3.988 2.867 -0.5589 1.4674 -1.8944 25526TIP3 OH233151 7.895 2.790 10.231 -1.4992 -0.3648 0.3545 25526TIP3 H133152 7.825 2.775 10.296 -0.6552 2.1095 1.9866 25526TIP3 H233153 7.968 2.737 10.263 -1.3615 0.1791 0.9666 25527TIP3 OH233154 9.805 6.881 13.183 0.6425 0.1264 0.1367 25527TIP3 H133155 9.761 6.945 13.238 -0.7748 -2.2176 1.9292 25527TIP3 H233156 9.734 6.839 13.134 1.6749 0.7615 -2.0191 25528TIP3 OH233157 5.191 3.737 11.717 0.0278 -0.7730 0.5343 25528TIP3 H133158 5.157 3.718 11.805 0.2340 -0.8721 0.5949 25528TIP3 H233159 5.238 3.820 11.728 -0.1939 -0.6374 0.4523 25529TIP3 OH233160 7.416 9.890 0.637 -0.0249 -0.3497 -0.0974 25529TIP3 H133161 7.510 9.878 0.623 0.2880 1.7058 0.0390 25529TIP3 H233162 7.407 9.906 0.730 -0.4300 0.1352 -0.2154 25530TIP3 OH233163 7.684 0.691 3.650 -0.1606 -0.5232 0.0731 25530TIP3 H133164 7.647 0.739 3.576 2.4128 0.4435 -0.6989 25530TIP3 H233165 7.691 0.601 3.619 2.6308 0.1920 -1.7131 25531TIP3 OH233166 9.721 7.883 0.153 -0.7690 0.1682 -0.0619 25531TIP3 H133167 9.789 7.923 0.099 -0.0245 -1.3235 -0.2870 25531TIP3 H233168 9.640 7.896 0.104 -0.2233 -0.4234 -1.1636 25532TIP3 OH233169 7.559 7.949 1.924 -0.0017 -0.3170 0.2610 25532TIP3 H133170 7.497 7.876 1.929 -0.6892 0.2444 0.1236 25532TIP3 H233171 7.645 7.907 1.921 -0.3976 -1.1340 -0.1030 25533TIP3 OH233172 1.554 3.364 2.099 0.1401 0.1263 0.1270 25533TIP3 H133173 1.542 3.323 2.185 -2.8125 -1.6434 -0.9838 25533TIP3 H233174 1.576 3.291 2.041 0.3297 1.0067 -0.9320 25534TIP3 OH233175 4.053 3.703 4.940 0.1086 -0.0889 -0.6203 25534TIP3 H133176 4.115 3.752 4.887 -1.0231 1.1103 -0.8870 25534TIP3 H233177 4.107 3.659 5.006 1.6931 -2.6654 -3.4290 25535TIP3 OH233178 5.516 6.311 9.441 -0.6256 -0.0463 -0.4317 25535TIP3 H133179 5.570 6.247 9.487 -0.2414 -0.0231 -0.8354 25535TIP3 H233180 5.574 6.345 9.372 -0.9199 0.5112 -0.4088 25536TIP3 OH233181 6.450 3.321 4.101 0.3238 -0.1835 -0.1702 25536TIP3 H133182 6.524 3.363 4.056 2.1457 -3.3079 -0.4116 25536TIP3 H233183 6.409 3.268 4.033 -1.3457 0.4338 0.3156 25537TIP3 OH233184 1.976 4.470 4.035 -0.2440 -0.6362 -0.3609 25537TIP3 H133185 1.918 4.446 4.108 0.6238 0.5215 0.7457 25537TIP3 H233186 1.976 4.566 4.035 0.9752 -0.6247 -0.9157 25538TIP3 OH233187 6.357 3.902 12.245 0.2028 -0.5549 0.0676 25538TIP3 H133188 6.322 3.853 12.320 1.4673 -0.0093 1.0386 25538TIP3 H233189 6.443 3.863 12.229 -0.4523 -1.3841 -1.8207 25539TIP3 OH233190 7.954 1.764 11.989 0.1182 0.7666 -0.0000 25539TIP3 H133191 7.894 1.806 11.927 0.2383 0.1734 -0.5263 25539TIP3 H233192 7.982 1.835 12.047 -0.6611 1.1567 -0.0869 25540TIP3 OH233193 7.517 8.614 1.315 -0.7093 -0.3009 -0.2009 25540TIP3 H133194 7.459 8.567 1.375 0.1089 0.6533 1.4327 25540TIP3 H233195 7.459 8.671 1.265 -1.3110 -0.1181 0.6748 25541TIP3 OH233196 2.950 11.331 9.549 -0.1897 0.5814 0.2415 25541TIP3 H133197 3.037 11.363 9.528 -0.2894 1.8679 1.5635 25541TIP3 H233198 2.928 11.375 9.632 -1.8264 -0.2046 0.2679 25542TIP3 OH233199 7.070 -0.012 11.495 -0.4921 -0.1724 0.1845 25542TIP3 H133200 7.062 0.040 11.575 -1.0894 -0.2201 0.1642 25542TIP3 H233201 6.981 -0.016 11.460 -0.4308 -1.0920 0.1147 25543TIP3 OH233202 3.506 10.441 12.856 0.1282 -0.2886 -0.8245 25543TIP3 H133203 3.583 10.392 12.885 0.5583 1.4433 1.2346 25543TIP3 H233204 3.447 10.440 12.931 -1.0065 0.0754 -1.6846 25544TIP3 OH233205 3.585 4.278 3.250 0.0265 -0.1730 0.0646 25544TIP3 H133206 3.514 4.265 3.186 0.7043 1.3079 -1.0538 25544TIP3 H233207 3.575 4.368 3.279 0.4566 -0.4718 1.1807 25545TIP3 OH233208 1.355 5.871 8.703 -0.2292 0.5670 0.5005 25545TIP3 H133209 1.447 5.898 8.694 -0.3970 0.9357 -0.2451 25545TIP3 H233210 1.318 5.884 8.615 -0.1882 -2.6261 -0.1397 25546TIP3 OH233211 9.527 10.801 12.895 0.4622 0.0049 0.8185 25546TIP3 H133212 9.441 10.822 12.858 1.2502 2.7752 0.3197 25546TIP3 H233213 9.522 10.833 12.985 1.7783 2.9714 -0.0316 25547TIP3 OH233214 11.325 0.727 1.355 -0.3996 0.8319 -0.1173 25547TIP3 H133215 11.350 0.797 1.415 -1.3912 0.3754 0.8583 25547TIP3 H233216 11.272 0.668 1.408 0.1289 -0.4864 -1.0113 25548TIP3 OH233217 3.353 2.041 0.418 -0.3602 0.5236 0.1811 25548TIP3 H133218 3.269 2.087 0.411 -0.4208 0.8215 2.2901 25548TIP3 H233219 3.395 2.078 0.495 2.3116 1.2332 -1.4688 25549TIP3 OH233220 9.883 2.492 8.250 0.3565 0.5969 0.4170 25549TIP3 H133221 9.824 2.428 8.211 1.4106 -0.0772 -0.1211 25549TIP3 H233222 9.923 2.537 8.175 1.2452 0.3649 0.7335 25550TIP3 OH233223 0.957 5.266 1.270 0.2498 -0.2862 -0.3926 25550TIP3 H133224 1.004 5.196 1.315 1.7092 2.0312 2.0477 25550TIP3 H233225 1.026 5.323 1.237 -0.8364 1.1514 -0.2862 25551TIP3 OH233226 8.966 4.107 8.601 -0.8118 -0.1630 -0.0304 25551TIP3 H133227 8.990 4.094 8.693 1.7499 -1.9334 -0.8239 25551TIP3 H233228 8.918 4.028 8.577 -1.7698 0.4469 -0.1536 25552TIP3 OH233229 6.855 10.344 12.791 0.3178 -0.5099 0.2383 25552TIP3 H133230 6.937 10.389 12.774 0.5126 -0.5220 1.1167 25552TIP3 H233231 6.814 10.394 12.862 -1.6348 1.0308 -1.7954 25553TIP3 OH233232 5.950 0.905 10.103 0.3606 -0.0479 0.6629 25553TIP3 H133233 5.948 0.838 10.171 -0.4189 -1.7316 -0.9235 25553TIP3 H233234 5.858 0.924 10.085 0.5335 -0.2047 -0.4481 25554TIP3 OH233235 9.839 8.508 2.425 -0.4245 -0.0533 0.2387 25554TIP3 H133236 9.786 8.588 2.420 -1.6067 -0.7808 0.7612 25554TIP3 H233237 9.830 8.467 2.340 0.0950 0.3085 0.0061 25555TIP3 OH233238 10.524 10.312 3.423 0.0536 0.2478 -0.4851 25555TIP3 H133239 10.447 10.328 3.478 0.4572 1.4602 -0.2389 25555TIP3 H233240 10.488 10.297 3.335 -0.5073 -0.0524 -0.2096 25556TIP3 OH233241 3.586 4.144 9.490 0.8242 0.2355 0.7687 25556TIP3 H133242 3.646 4.131 9.564 -0.6850 -1.7464 1.7304 25556TIP3 H233243 3.516 4.199 9.525 0.0160 -0.8510 0.9201 25557TIP3 OH233244 11.269 0.101 1.370 -0.2169 -0.0502 0.4724 25557TIP3 H133245 11.215 0.116 1.447 -0.6439 0.7869 0.0279 25557TIP3 H233246 11.357 0.128 1.396 0.1676 -2.0309 1.4053 25558TIP3 OH233247 3.238 7.550 12.353 0.0279 -0.2382 0.1745 25558TIP3 H133248 3.321 7.557 12.400 -1.1322 0.1082 2.2889 25558TIP3 H233249 3.249 7.604 12.275 1.6217 0.1338 0.6369 25559TIP3 OH233250 11.682 8.265 3.658 0.8425 -0.3130 -0.2335 25559TIP3 H133251 11.715 8.345 3.617 1.5925 0.8992 2.5332 25559TIP3 H233252 11.590 8.283 3.676 0.9688 -0.1365 0.2369 25560TIP3 OH233253 4.495 5.853 11.410 -0.0899 -0.0007 -0.3463 25560TIP3 H133254 4.421 5.798 11.386 -0.0511 -1.3179 2.1964 25560TIP3 H233255 4.489 5.928 11.352 -2.0604 -1.1482 -1.7491 25561TIP3 OH233256 9.731 0.410 3.034 -0.5357 -0.2755 0.2461 25561TIP3 H133257 9.732 0.362 3.117 0.5370 0.0789 0.4490 25561TIP3 H233258 9.688 0.493 3.054 3.2196 1.5922 1.5290 25562TIP3 OH233259 8.447 5.693 0.550 -0.2028 -0.1960 -0.2071 25562TIP3 H133260 8.449 5.602 0.581 -1.6452 -1.1139 -2.5155 25562TIP3 H233261 8.387 5.737 0.610 0.3943 -0.7925 0.8560 25563TIP3 OH233262 1.043 9.702 1.347 -0.4961 -0.4291 -0.4439 25563TIP3 H133263 1.118 9.728 1.401 -1.9181 0.0826 1.4059 25563TIP3 H233264 1.077 9.633 1.290 2.2849 2.2327 -2.3180 25564TIP3 OH233265 10.146 2.799 10.010 0.0247 0.6716 0.0893 25564TIP3 H133266 10.239 2.821 10.006 -0.2962 2.2336 0.3669 25564TIP3 H233267 10.141 2.726 10.071 1.0532 0.7128 0.2406 25565TIP3 OH233268 6.902 7.183 9.796 0.0289 -0.1703 -0.2918 25565TIP3 H133269 6.978 7.235 9.771 0.7466 -0.9858 0.1536 25565TIP3 H233270 6.938 7.109 9.845 -1.1474 0.1264 1.0793 25566TIP3 OH233271 3.461 9.340 12.295 0.4213 -0.1253 -0.5418 25566TIP3 H133272 3.482 9.281 12.222 0.2402 -0.9712 0.0703 25566TIP3 H233273 3.503 9.299 12.371 2.1047 1.6540 -0.4339 25567TIP3 OH233274 7.162 0.823 1.731 0.9463 0.1985 0.0048 25567TIP3 H133275 7.227 0.813 1.801 0.3000 -1.5149 0.4100 25567TIP3 H233276 7.078 0.806 1.774 0.2555 1.8239 -0.6328 25568TIP3 OH233277 6.922 8.034 2.886 -0.2481 -0.0209 -0.4418 25568TIP3 H133278 6.880 8.097 2.945 0.1758 -0.6894 0.6158 25568TIP3 H233279 7.009 8.021 2.924 -0.4473 -1.4849 -0.4336 25569TIP3 OH233280 9.658 5.123 10.392 -0.4086 0.1510 -0.4408 25569TIP3 H133281 9.643 5.056 10.458 -1.1955 0.4709 -0.2796 25569TIP3 H233282 9.741 5.164 10.417 -0.4255 -0.1039 0.0270 25570TIP3 OH233283 6.151 3.194 11.748 -0.6435 0.2048 -0.1960 25570TIP3 H133284 6.055 3.194 11.747 -0.6896 -0.6147 1.3496 25570TIP3 H233285 6.175 3.262 11.685 -2.2407 0.8866 -0.1341 25571TIP3 OH233286 10.396 1.197 2.120 0.8836 -0.3837 1.1241 25571TIP3 H133287 10.338 1.124 2.142 0.8785 -0.7251 0.0416 25571TIP3 H233288 10.356 1.237 2.042 2.0362 -0.5772 0.4136 25572TIP3 OH233289 11.576 9.430 11.118 -0.5740 0.1004 -0.1725 25572TIP3 H133290 11.490 9.471 11.125 -1.2224 -1.3305 0.5470 25572TIP3 H233291 11.558 9.340 11.093 0.7174 -0.2157 -0.0356 25573TIP3 OH233292 2.743 0.249 8.732 0.3064 0.2742 0.4711 25573TIP3 H133293 2.764 0.171 8.681 1.1606 1.3702 -0.9385 25573TIP3 H233294 2.800 0.243 8.809 1.8278 0.4578 -0.6048 25574TIP3 OH233295 9.314 0.710 2.107 0.1541 -0.3523 -0.3234 25574TIP3 H133296 9.340 0.627 2.146 0.0144 -0.3181 -0.1588 25574TIP3 H233297 9.275 0.760 2.179 -1.0868 -0.7086 -0.7169 25575TIP3 OH233298 3.244 9.927 3.949 -0.2833 0.1976 -0.0410 25575TIP3 H133299 3.307 9.968 4.008 -0.0587 -0.9188 0.5375 25575TIP3 H233300 3.162 9.973 3.966 -0.4465 -0.6918 1.8822 25576TIP3 OH233301 3.403 5.349 10.642 -0.1611 0.4549 0.2676 25576TIP3 H133302 3.455 5.269 10.629 -0.5057 0.4123 -1.0381 25576TIP3 H233303 3.397 5.388 10.554 -2.4563 0.3708 0.3147 25577TIP3 OH233304 7.652 5.019 0.738 0.0652 0.1285 -0.2748 25577TIP3 H133305 7.724 4.995 0.681 -0.1862 0.2265 -0.6366 25577TIP3 H233306 7.687 5.009 0.827 0.0112 -1.4630 -0.4079 25578TIP3 OH233307 2.471 2.939 8.386 -0.0465 0.3495 -0.1255 25578TIP3 H133308 2.388 2.908 8.422 -0.2562 -0.6091 -1.3633 25578TIP3 H233309 2.477 2.897 8.300 1.4958 0.7885 -0.2611 25579TIP3 OH233310 6.866 2.191 12.734 0.1485 0.6993 -0.2965 25579TIP3 H133311 6.944 2.137 12.722 0.4950 1.3498 -1.0689 25579TIP3 H233312 6.819 2.149 12.806 -0.5503 -1.7765 -2.0350 25580TIP3 OH233313 1.990 10.705 4.194 -0.1464 -0.0741 0.0993 25580TIP3 H133314 1.937 10.772 4.151 -1.8810 1.3508 3.9262 25580TIP3 H233315 1.926 10.650 4.241 1.5217 -1.2863 1.0711 25581TIP3 OH233316 6.763 10.523 1.548 -0.4233 0.2237 0.1926 25581TIP3 H133317 6.692 10.534 1.485 0.7633 2.3452 -0.8620 25581TIP3 H233318 6.744 10.439 1.590 -2.3591 -0.3017 -1.5522 25582TIP3 OH233319 9.239 5.259 9.457 -0.0048 0.1667 -0.4333 25582TIP3 H133320 9.284 5.243 9.374 -0.5987 -1.1021 -0.5327 25582TIP3 H233321 9.306 5.296 9.515 0.6197 0.2634 -1.2151 25583TIP3 OH233322 11.238 5.588 3.133 -0.7010 -0.0246 -0.1005 25583TIP3 H133323 11.224 5.507 3.085 -1.4475 -0.9183 1.5458 25583TIP3 H233324 11.237 5.562 3.226 -1.9675 1.9742 0.5140 25584TIP3 OH233325 3.687 9.395 10.156 0.0308 -0.1384 -0.4757 25584TIP3 H133326 3.672 9.474 10.103 -0.8060 0.7569 1.0210 25584TIP3 H233327 3.634 9.327 10.113 -3.6863 1.4546 1.1516 25585TIP3 OH233328 7.465 11.212 2.106 0.1166 -0.3032 -0.0715 25585TIP3 H133329 7.539 11.195 2.047 1.0187 0.0115 0.9390 25585TIP3 H233330 7.411 11.133 2.099 0.1898 -0.2689 -1.3168 25586TIP3 OH233331 4.987 10.260 8.478 -0.1385 -0.4257 0.1814 25586TIP3 H133332 4.975 10.205 8.555 1.0231 -1.0512 -0.0570 25586TIP3 H233333 5.082 10.261 8.464 -0.2269 0.6911 -0.5136 25587TIP3 OH233334 5.207 3.633 12.844 -0.3612 0.5946 -0.3217 25587TIP3 H133335 5.250 3.640 12.930 0.4054 -0.0734 -0.6339 25587TIP3 H233336 5.201 3.723 12.813 -0.2182 0.7990 0.2292 25588TIP3 OH233337 9.218 6.325 8.860 -0.2040 0.6650 -0.0627 25588TIP3 H133338 9.196 6.278 8.780 1.7317 -0.7936 0.1936 25588TIP3 H233339 9.266 6.402 8.831 0.0137 0.4272 -0.3412 25589TIP3 OH233340 2.624 5.252 1.632 -0.6437 0.2610 -0.2016 25589TIP3 H133341 2.547 5.259 1.575 -0.3761 0.6754 -0.5136 25589TIP3 H233342 2.654 5.342 1.642 1.1248 -0.0691 -1.9093 25590TIP3 OH233343 9.214 0.571 2.688 -0.6195 -0.2226 0.0560 25590TIP3 H133344 9.210 0.585 2.782 -1.3623 0.3974 -0.0621 25590TIP3 H233345 9.199 0.477 2.677 -0.7629 -0.2575 0.5333 25591TIP3 OH233346 0.717 11.715 1.828 -0.1363 0.0295 0.8028 25591TIP3 H133347 0.811 11.701 1.842 -0.0732 1.3832 1.9980 25591TIP3 H233348 0.705 11.809 1.838 -1.4987 -0.0025 -0.2495 25592TIP3 OH233349 9.361 5.696 0.197 -0.7327 -0.1228 0.1642 25592TIP3 H133350 9.341 5.789 0.204 -3.9448 -0.7097 0.4855 25592TIP3 H233351 9.348 5.675 0.105 -1.0811 -0.4322 0.2788 25593TIP3 OH233352 6.836 1.255 2.727 -0.0385 -0.2859 0.8399 25593TIP3 H133353 6.773 1.325 2.707 0.1601 -0.3521 -0.0693 25593TIP3 H233354 6.848 1.210 2.643 1.2319 -0.2588 0.9966 25594TIP3 OH233355 11.505 10.001 3.731 -0.6515 -0.2182 -0.1805 25594TIP3 H133356 11.556 9.984 3.811 0.4078 -0.8759 -0.9666 25594TIP3 H233357 11.565 9.980 3.660 -1.9262 -0.6521 -1.1582 25595TIP3 OH233358 1.463 9.653 12.749 0.0031 0.2599 -0.0935 25595TIP3 H133359 1.376 9.634 12.786 0.4599 0.6346 1.2244 25595TIP3 H233360 1.451 9.736 12.703 -0.2392 0.5321 0.4495 25596TIP3 OH233361 4.531 6.045 8.704 -0.9490 0.4724 0.3892 25596TIP3 H133362 4.546 5.960 8.746 -0.5790 0.8635 1.0780 25596TIP3 H233363 4.584 6.042 8.624 -1.5634 -0.2405 0.0081 25597TIP3 OH233364 1.730 6.580 5.099 0.1814 -0.5356 -0.1447 25597TIP3 H133365 1.824 6.568 5.106 0.1835 -0.4377 -0.0120 25597TIP3 H233366 1.693 6.497 5.130 0.2075 -0.3448 0.4098 25598TIP3 OH233367 10.217 6.106 9.477 0.1510 0.4280 0.5471 25598TIP3 H133368 10.224 6.021 9.434 0.0867 -0.0950 1.5258 25598TIP3 H233369 10.130 6.138 9.454 -0.0506 -0.0433 0.6352 25599TIP3 OH233370 6.726 6.879 0.466 -0.0105 -0.1838 -0.4270 25599TIP3 H133371 6.725 6.810 0.399 0.4188 -0.5406 -0.0787 25599TIP3 H233372 6.819 6.896 0.481 -0.0967 -0.1680 0.1342 25600TIP3 OH233373 5.433 11.023 0.716 -0.0505 -0.6684 0.7078 25600TIP3 H133374 5.403 10.934 0.736 -0.3998 -0.5075 0.9282 25600TIP3 H233375 5.354 11.067 0.682 0.9604 -1.5818 -3.4395 25601TIP3 OH233376 1.824 5.753 10.333 -0.0338 0.1443 -0.0395 25601TIP3 H133377 1.762 5.715 10.271 0.1018 -0.1825 0.0286 25601TIP3 H233378 1.818 5.848 10.316 -0.4551 0.1071 -0.1226 25602TIP3 OH233379 5.053 3.889 11.535 -0.1258 -0.5409 -0.4839 25602TIP3 H133380 5.013 3.838 11.464 0.1358 -0.8324 -0.4236 25602TIP3 H233381 5.093 3.824 11.592 -0.3605 -0.3059 -0.0485 25603TIP3 OH233382 2.771 10.098 11.748 -0.7003 0.2263 -0.4097 25603TIP3 H133383 2.853 10.104 11.796 -1.1089 0.0087 0.3227 25603TIP3 H233384 2.774 10.171 11.687 1.7468 -1.8667 -3.1165 25604TIP3 OH233385 2.502 0.948 12.603 -0.0322 0.1846 0.0576 25604TIP3 H133386 2.595 0.932 12.617 -0.0267 0.2719 0.1254 25604TIP3 H233387 2.499 1.025 12.546 -0.0704 1.5685 1.8121 25605TIP3 OH233388 3.186 3.339 11.748 0.0778 -0.4359 0.2880 25605TIP3 H133389 3.224 3.427 11.746 -0.9579 0.0653 1.3737 25605TIP3 H233390 3.250 3.287 11.797 0.8370 -0.3727 -0.6176 25606TIP3 OH233391 3.316 8.390 9.318 -0.0892 0.4604 -0.3631 25606TIP3 H133392 3.364 8.434 9.248 -0.6977 -0.2821 -1.2715 25606TIP3 H233393 3.230 8.433 9.319 -0.8221 -0.8922 -1.5066 25607TIP3 OH233394 10.835 9.805 12.848 -0.4782 -0.0295 -0.2194 25607TIP3 H133395 10.811 9.805 12.756 0.6392 -0.4154 -0.5248 25607TIP3 H233396 10.853 9.897 12.868 2.4602 -0.2428 -1.3045 25608TIP3 OH233397 3.908 0.555 11.044 -0.0993 0.2554 0.8347 25608TIP3 H133398 3.852 0.530 10.970 -0.6276 2.0903 0.5701 25608TIP3 H233399 3.870 0.637 11.076 1.4770 0.6876 1.6986 25609TIP3 OH233400 9.249 8.199 11.768 0.0728 -0.4449 -0.0418 25609TIP3 H133401 9.178 8.138 11.788 -0.8550 0.9045 0.9531 25609TIP3 H233402 9.271 8.238 11.853 0.6412 0.6117 -0.6671 25610TIP3 OH233403 3.338 8.392 0.542 -0.2232 -0.2832 0.1053 25610TIP3 H133404 3.339 8.382 0.637 -1.2978 -1.6784 -0.0026 25610TIP3 H233405 3.414 8.342 0.511 -2.1647 -3.4366 0.0043 25611TIP3 OH233406 0.042 0.518 13.042 0.3659 -0.1597 0.1668 25611TIP3 H133407 0.046 0.461 13.118 0.7370 -1.6474 -0.9106 25611TIP3 H233408 0.083 0.599 13.071 1.0623 -0.9063 1.3801 25612TIP3 OH233409 3.949 6.301 5.000 -0.2985 0.0781 0.3513 25612TIP3 H133410 3.980 6.217 5.032 1.0589 0.6406 0.5751 25612TIP3 H233411 4.013 6.327 4.934 -0.3703 1.1876 0.6888 25613TIP3 OH233412 10.145 7.826 12.638 0.1983 -0.3421 0.1042 25613TIP3 H133413 10.123 7.874 12.558 0.5074 0.3406 0.4152 25613TIP3 H233414 10.167 7.895 12.701 2.3318 -0.9329 0.0840 25614TIP3 OH233415 11.066 7.928 10.497 0.0327 0.1603 0.5722 25614TIP3 H133416 11.086 7.843 10.536 0.0071 -1.0034 -1.7607 25614TIP3 H233417 10.992 7.910 10.438 -1.1542 2.2024 1.3459 25615TIP3 OH233418 6.050 10.450 10.559 0.3180 0.2603 -0.4567 25615TIP3 H133419 6.070 10.410 10.644 -2.4707 1.2433 0.8030 25615TIP3 H233420 6.049 10.544 10.576 0.2412 0.5076 -1.7259 25616TIP3 OH233421 8.910 10.245 0.222 -0.6626 0.4107 0.5988 25616TIP3 H133422 8.839 10.192 0.257 -0.3295 -0.5564 -0.1506 25616TIP3 H233423 8.989 10.211 0.264 -0.5419 0.9198 0.7935 25617TIP3 OH233424 4.002 2.579 9.901 0.5381 0.2497 -0.0903 25617TIP3 H133425 3.968 2.660 9.863 -0.2729 1.3214 2.6398 25617TIP3 H233426 3.924 2.529 9.925 0.8090 1.0327 2.8184 25618TIP3 OH233427 0.268 9.553 1.219 0.0023 -0.4287 -0.1242 25618TIP3 H133428 0.267 9.644 1.250 -1.2558 -0.2403 -0.6530 25618TIP3 H233429 0.183 9.542 1.176 1.1482 -1.0760 -2.3653 25619TIP3 OH233430 10.545 6.985 11.202 0.1212 0.0673 -0.5490 25619TIP3 H133431 10.455 6.960 11.226 0.1957 -0.2165 -0.5535 25619TIP3 H233432 10.592 6.901 11.198 0.5999 0.2822 0.3446 25620TIP3 OH233433 3.176 1.974 4.257 -0.3012 0.7171 0.0767 25620TIP3 H133434 3.096 1.957 4.307 -0.4689 0.0322 -0.4005 25620TIP3 H233435 3.188 1.895 4.204 0.7103 0.7945 0.1634 25621TIP3 OH233436 5.926 10.170 5.221 -0.0220 -0.1582 -0.7764 25621TIP3 H133437 5.880 10.253 5.212 -0.2158 -0.2529 -0.6816 25621TIP3 H233438 5.949 10.145 5.132 -1.3147 -0.7521 -0.9720 25622TIP3 OH233439 1.489 2.927 11.449 -0.3802 -0.0581 -0.6461 25622TIP3 H133440 1.440 3.002 11.482 -0.4198 -0.0736 -0.6700 25622TIP3 H233441 1.550 2.905 11.520 1.5488 1.6957 -1.6507 25623TIP3 OH233442 10.719 1.990 11.472 0.0544 -0.0138 0.1247 25623TIP3 H133443 10.680 2.047 11.406 -0.6897 -0.3821 0.2318 25623TIP3 H233444 10.773 2.048 11.526 -1.5191 0.7929 0.8839 25624TIP3 OH233445 5.588 4.200 10.235 0.4833 -0.1737 -0.3740 25624TIP3 H133446 5.505 4.160 10.259 1.8400 -3.1445 -0.1768 25624TIP3 H233447 5.629 4.222 10.319 0.0141 1.1270 -0.4655 25625TIP3 OH233448 2.941 9.673 11.434 0.1198 -0.1101 -0.3727 25625TIP3 H133449 2.875 9.736 11.463 1.9735 0.4903 3.0526 25625TIP3 H233450 2.966 9.627 11.513 1.4993 -2.6398 -2.1517 25626TIP3 OH233451 5.812 10.099 1.671 0.3504 0.2031 -0.8184 25626TIP3 H133452 5.821 10.193 1.684 -0.7487 0.2810 -0.5001 25626TIP3 H233453 5.785 10.065 1.756 -1.7308 -0.0277 -1.5179 25627TIP3 OH233454 5.489 10.798 1.403 0.0232 0.1869 -0.1147 25627TIP3 H133455 5.493 10.839 1.317 1.4239 -0.5000 -0.4045 25627TIP3 H233456 5.484 10.704 1.385 -0.5228 0.0768 0.5537 25628TIP3 OH233457 11.027 3.778 13.095 0.0570 -0.3373 -0.5504 25628TIP3 H133458 10.934 3.762 13.112 0.1921 -0.2172 0.3867 25628TIP3 H233459 11.036 3.874 13.099 0.3915 -0.3975 0.4011 25629TIP3 OH233460 11.092 7.296 13.087 0.8791 0.3951 0.1752 25629TIP3 H133461 11.103 7.371 13.146 1.5348 -0.3099 0.9830 25629TIP3 H233462 11.052 7.333 13.008 -1.5357 1.1032 1.6411 25630TIP3 OH233463 0.716 11.464 12.108 -0.4066 0.3494 0.2923 25630TIP3 H133464 0.711 11.551 12.148 -0.0402 0.6690 -0.3428 25630TIP3 H233465 0.625 11.436 12.100 -0.7391 1.8750 -2.0668 25631TIP3 OH233466 6.669 6.632 2.160 0.1194 -0.2520 0.2035 25631TIP3 H133467 6.630 6.552 2.126 -1.4320 0.9342 -0.9255 25631TIP3 H233468 6.679 6.689 2.084 -0.9538 1.4737 1.2730 25632TIP3 OH233469 6.538 4.807 3.757 0.1325 -0.0824 0.1082 25632TIP3 H133470 6.581 4.730 3.793 -3.2417 -0.5384 3.8807 25632TIP3 H233471 6.569 4.880 3.811 -0.2055 0.4005 -0.3391 25633TIP3 OH233472 9.544 9.829 8.991 -0.6952 0.2809 0.1089 25633TIP3 H133473 9.577 9.871 8.911 -0.2967 -3.3623 -1.8763 25633TIP3 H233474 9.468 9.779 8.962 0.3641 -2.3793 1.5436 25634TIP3 OH233475 0.124 8.125 3.331 -0.1573 0.1250 0.4761 25634TIP3 H133476 0.198 8.068 3.352 -0.8918 -0.6995 0.8878 25634TIP3 H233477 0.092 8.094 3.246 -1.7432 -1.3882 1.5526 25635TIP3 OH233478 0.032 6.759 10.209 0.1261 0.2771 -1.1149 25635TIP3 H133479 0.116 6.799 10.186 1.0430 -0.2702 1.0815 25635TIP3 H233480 0.018 6.782 10.301 -0.8323 -1.8258 -0.6652 25636TIP3 OH233481 8.132 7.607 3.746 0.5287 0.2839 -0.1624 25636TIP3 H133482 8.224 7.624 3.763 0.0648 1.5170 1.4085 25636TIP3 H233483 8.085 7.673 3.797 -1.2141 0.7430 -2.1953 25637TIP3 OH233484 10.943 6.183 12.667 -0.0132 -0.0136 -0.5082 25637TIP3 H133485 10.937 6.275 12.694 -0.0137 -0.0102 -0.5212 25637TIP3 H233486 10.938 6.134 12.749 0.1065 0.0017 -0.4913 25638TIP3 OH233487 2.411 2.282 4.166 0.4454 -0.1958 -0.8226 25638TIP3 H133488 2.486 2.247 4.215 -0.4251 -0.2928 0.5078 25638TIP3 H233489 2.368 2.340 4.228 -0.9176 -0.6104 -1.3465 25639TIP3 OH233490 0.315 7.168 3.468 0.6102 -0.3908 -0.2147 25639TIP3 H133491 0.254 7.122 3.411 -1.8134 -1.1269 2.7141 25639TIP3 H233492 0.302 7.261 3.447 -0.8042 -0.6033 -0.3770 25640TIP3 OH233493 6.672 10.160 2.607 0.1754 -0.0728 0.1920 25640TIP3 H133494 6.743 10.152 2.670 1.3233 -0.3747 -1.0964 25640TIP3 H233495 6.710 10.133 2.524 -1.4827 -0.3408 -0.5235 25641TIP3 OH233496 2.280 9.785 2.569 -0.6815 0.0304 0.2915 25641TIP3 H133497 2.291 9.715 2.633 0.4597 -0.4403 -0.3756 25641TIP3 H233498 2.322 9.751 2.489 -0.4686 1.3012 -0.1648 25642TIP3 OH233499 4.601 11.052 1.110 -0.6521 0.2148 0.2770 25642TIP3 H133500 4.637 11.040 1.197 -0.5212 1.4506 0.4140 25642TIP3 H233501 4.584 11.146 1.103 -0.9841 0.0960 -0.9023 25643TIP3 OH233502 4.416 8.248 12.239 0.3950 -0.7810 0.3187 25643TIP3 H133503 4.499 8.267 12.195 -0.8785 -1.8633 -2.8502 25643TIP3 H233504 4.419 8.154 12.257 -0.4356 -1.0134 -0.6460 25644TIP3 OH233505 1.392 8.836 0.506 0.5805 -0.5416 0.3157 25644TIP3 H133506 1.356 8.816 0.592 -0.0424 -2.7607 -0.3910 25644TIP3 H233507 1.341 8.911 0.476 -0.3746 -0.8094 1.1999 25645TIP3 OH233508 8.957 5.298 12.847 0.6321 -0.8732 -0.1379 25645TIP3 H133509 8.890 5.310 12.780 -0.0347 1.8895 0.9067 25645TIP3 H233510 8.961 5.203 12.860 -1.7698 -1.2367 -1.4885 25646TIP3 OH233511 0.531 2.444 11.359 0.5917 0.0274 0.8631 25646TIP3 H133512 0.501 2.439 11.268 0.4847 1.1842 0.8194 25646TIP3 H233513 0.451 2.447 11.411 0.6518 -0.1983 0.9714 25647TIP3 OH233514 2.525 5.256 4.355 0.3650 -0.1443 0.0215 25647TIP3 H133515 2.506 5.171 4.316 -1.3312 -0.6059 1.7125 25647TIP3 H233516 2.526 5.317 4.281 1.2291 -1.5444 -1.1647 25648TIP3 OH233517 4.890 7.972 1.413 -0.0115 0.1163 -0.0368 25648TIP3 H133518 4.898 7.896 1.357 -1.5464 2.9158 -4.6458 25648TIP3 H233519 4.964 8.028 1.390 -2.1555 2.5482 -1.7305 25649TIP3 OH233520 11.263 2.877 2.550 -0.4595 0.3404 -0.5273 25649TIP3 H133521 11.208 2.949 2.519 -0.7575 0.3617 0.0464 25649TIP3 H233522 11.283 2.827 2.470 -0.3601 0.9744 -0.9077 25650TIP3 OH233523 8.694 4.138 4.442 -0.0754 0.2025 -0.4772 25650TIP3 H133524 8.610 4.093 4.434 -1.1653 1.9603 0.4036 25650TIP3 H233525 8.754 4.088 4.387 -1.9247 -0.5373 -1.9037 25651TIP3 OH233526 2.395 11.014 10.816 0.1173 -0.1329 0.1493 25651TIP3 H133527 2.306 10.978 10.814 -0.0320 0.2015 0.6847 25651TIP3 H233528 2.403 11.062 10.733 -1.0125 1.7465 1.0740 25652TIP3 OH233529 3.703 8.030 11.679 0.1994 -0.1184 -0.1998 25652TIP3 H133530 3.685 8.055 11.770 -0.1515 -1.4013 0.1038 25652TIP3 H233531 3.631 8.069 11.629 -0.2889 -0.4209 0.2471 25653TIP3 OH233532 11.137 11.715 8.803 -0.6762 -0.6109 0.3890 25653TIP3 H133533 11.219 11.724 8.755 -0.1045 0.8167 1.5475 25653TIP3 H233534 11.092 11.642 8.761 -0.5340 0.9279 -2.7443 25654TIP3 OH233535 5.038 3.544 3.453 -0.7153 0.5790 0.5885 25654TIP3 H133536 5.051 3.579 3.365 1.4007 2.1787 1.4405 25654TIP3 H233537 4.944 3.553 3.468 -0.9963 1.0473 -1.1776 25655TIP3 OH233538 5.309 10.269 11.487 0.0066 -0.4018 -0.5998 25655TIP3 H133539 5.221 10.281 11.451 0.2485 1.4055 -0.7065 25655TIP3 H233540 5.305 10.311 11.574 0.8151 -0.0561 -0.7173 25656TIP3 OH233541 6.180 11.010 12.013 0.0918 0.0834 0.4590 25656TIP3 H133542 6.259 11.047 11.974 -0.6132 1.3925 0.2472 25656TIP3 H233543 6.212 10.939 12.069 1.2753 -0.5168 -0.9195 25657TIP3 OH233544 7.101 1.089 1.942 -0.2468 -0.6769 0.0548 25657TIP3 H133545 7.165 1.107 1.873 0.5264 -2.8694 0.1217 25657TIP3 H233546 7.016 1.103 1.901 0.2307 1.2106 -0.3547 25658TIP3 OH233547 4.994 11.405 8.999 -0.0711 -0.2239 0.1257 25658TIP3 H133548 4.993 11.391 9.093 -1.4695 1.2318 0.3819 25658TIP3 H233549 4.919 11.356 8.966 -2.0519 2.4110 0.3884 25659TIP3 OH233550 11.644 8.303 12.930 -0.0504 0.3245 -0.5507 25659TIP3 H133551 11.605 8.218 12.910 -0.8876 0.6548 -0.3801 25659TIP3 H233552 11.731 8.299 12.891 -0.2956 -0.3969 -1.0514 25660TIP3 OH233553 2.340 2.765 12.883 0.0686 0.6662 -0.3624 25660TIP3 H133554 2.346 2.708 12.960 -2.9881 -1.5160 -1.5468 25660TIP3 H233555 2.402 2.727 12.821 0.0672 0.3664 -0.1830 25661TIP3 OH233556 7.759 11.687 3.556 0.4034 -0.2180 0.5997 25661TIP3 H133557 7.791 11.775 3.534 1.1417 -0.0253 2.2518 25661TIP3 H233558 7.725 11.696 3.645 -1.9680 -1.0339 -0.1676 25662TIP3 OH233559 11.238 11.525 1.977 0.3178 0.0464 -0.4918 25662TIP3 H133560 11.243 11.431 1.994 -1.4463 -0.3123 -1.6403 25662TIP3 H233561 11.214 11.564 2.061 1.1007 -0.5132 -0.0007 25663TIP3 OH233562 5.547 5.935 9.723 0.0006 -0.1982 0.1498 25663TIP3 H133563 5.470 5.881 9.703 0.0077 -0.1953 0.1144 25663TIP3 H233564 5.580 5.900 9.805 0.1411 -0.3992 0.0100 25664TIP3 OH233565 7.995 7.225 10.631 0.0363 0.2192 0.5456 25664TIP3 H133566 8.032 7.286 10.568 0.9639 0.4988 1.3330 25664TIP3 H233567 7.902 7.244 10.632 -0.1542 -0.3702 -1.3562 25665TIP3 OH233568 2.213 0.448 4.617 -0.4118 0.2291 -0.1258 25665TIP3 H133569 2.251 0.504 4.684 -0.7022 -0.3024 0.4922 25665TIP3 H233570 2.279 0.380 4.602 -0.8460 -0.3480 0.5110 25666TIP3 OH233571 8.255 2.339 10.220 -0.2482 -0.3066 -0.0478 25666TIP3 H133572 8.261 2.434 10.222 0.3561 -0.3434 0.4895 25666TIP3 H233573 8.250 2.314 10.312 1.1240 -0.8609 -0.0882 25667TIP3 OH233574 1.285 9.275 2.555 0.0558 -0.1716 0.0359 25667TIP3 H133575 1.329 9.229 2.627 -0.3299 -1.1742 -0.3465 25667TIP3 H233576 1.353 9.330 2.517 1.2406 -2.2639 -1.0336 25668TIP3 OH233577 7.202 8.309 4.065 0.4395 -0.1940 -0.7087 25668TIP3 H133578 7.210 8.231 4.119 1.3582 -0.0435 -0.6021 25668TIP3 H233579 7.126 8.293 4.009 0.0490 -0.7480 -0.0289 25669TIP3 OH233580 10.941 8.984 9.391 0.1364 0.2832 0.1384 25669TIP3 H133581 10.890 8.918 9.439 -0.5204 0.2070 -0.6382 25669TIP3 H233582 10.957 8.944 9.306 -2.1092 1.8919 -1.1604 25670TIP3 OH233583 7.823 2.566 3.168 0.4968 -0.1744 0.1583 25670TIP3 H133584 7.800 2.475 3.147 -1.7015 0.2493 0.5251 25670TIP3 H233585 7.860 2.601 3.087 -0.1926 -0.9302 -0.4951 25671TIP3 OH233586 11.304 5.379 0.490 -0.1447 0.6373 1.1014 25671TIP3 H133587 11.305 5.475 0.491 0.6886 0.8137 -2.5485 25671TIP3 H233588 11.389 5.354 0.524 0.8663 1.3949 -0.7538 25672TIP3 OH233589 7.680 8.496 12.872 -0.7518 -0.0012 -0.2731 25672TIP3 H133590 7.742 8.511 12.801 -0.0795 2.1846 0.6973 25672TIP3 H233591 7.599 8.538 12.842 -0.4646 0.9303 0.2273 25673TIP3 OH233592 9.361 8.461 1.941 0.3203 -0.3715 0.1108 25673TIP3 H133593 9.385 8.408 1.865 0.6241 1.0830 -0.8511 25673TIP3 H233594 9.445 8.490 1.978 0.2039 -1.5793 1.4243 25674TIP3 OH233595 1.983 1.493 0.957 -0.3139 0.0930 0.3604 25674TIP3 H133596 1.928 1.438 0.900 -0.7180 1.5132 -0.6736 25674TIP3 H233597 1.922 1.533 1.018 -0.3282 0.9955 -0.2308 25675TIP3 OH233598 6.473 7.344 3.178 -0.3445 -0.4783 -0.0438 25675TIP3 H133599 6.490 7.289 3.254 -1.1268 0.2116 0.6482 25675TIP3 H233600 6.451 7.430 3.214 3.6274 1.2205 -1.1196 25676TIP3 OH233601 0.415 7.740 7.879 -0.1774 0.2534 -0.2633 25676TIP3 H133602 0.464 7.665 7.846 0.3375 0.2118 0.5607 25676TIP3 H233603 0.438 7.812 7.821 -0.0604 -0.0427 -0.5849 25677TIP3 OH233604 0.527 0.863 12.382 0.6419 0.6027 0.2249 25677TIP3 H133605 0.562 0.901 12.462 1.2661 -0.0554 0.2735 25677TIP3 H233606 0.590 0.795 12.358 0.1248 0.3560 -0.4669 25678TIP3 OH233607 1.033 3.487 10.535 0.5115 -0.0446 -0.1824 25678TIP3 H133608 0.938 3.489 10.537 0.5004 0.2084 -0.7083 25678TIP3 H233609 1.054 3.418 10.472 0.6050 2.7320 -3.4835 25679TIP3 OH233610 10.490 11.570 9.228 0.1304 0.1497 0.1898 25679TIP3 H133611 10.535 11.487 9.245 -0.2916 0.0963 1.1090 25679TIP3 H233612 10.550 11.618 9.170 -0.2772 -1.3678 -1.5650 25680TIP3 OH233613 5.179 11.058 10.572 -0.1086 0.5330 -0.8757 25680TIP3 H133614 5.089 11.056 10.538 0.4124 -2.5536 -2.4422 25680TIP3 H233615 5.182 10.989 10.637 1.4347 -0.3569 -1.8294 25681TIP3 OH233616 5.255 7.822 1.586 -0.6451 -0.0932 -0.2547 25681TIP3 H133617 5.281 7.739 1.547 -1.5822 -0.6685 0.3158 25681TIP3 H233618 5.333 7.878 1.578 -0.1407 -0.8839 -1.0019 25682TIP3 OH233619 3.756 0.066 0.377 -0.1930 0.1804 -0.6455 25682TIP3 H133620 3.678 0.122 0.378 0.9377 1.8451 -0.0843 25682TIP3 H233621 3.725 -0.019 0.347 -2.0596 1.0258 -1.2469 25683TIP3 OH233622 7.703 10.471 2.530 0.1087 0.2437 -0.0682 25683TIP3 H133623 7.783 10.457 2.581 -0.0625 0.1421 0.1800 25683TIP3 H233624 7.660 10.385 2.530 -0.7985 0.6602 1.1887 25684TIP3 OH233625 9.833 5.580 9.350 -0.5147 0.1641 0.2686 25684TIP3 H133626 9.838 5.664 9.395 2.8932 0.0817 0.2837 25684TIP3 H233627 9.919 5.567 9.311 -1.5171 -2.4473 -1.4465 25685TIP3 OH233628 6.404 8.869 1.056 -0.6332 0.3342 0.0117 25685TIP3 H133629 6.417 8.964 1.058 -3.0930 0.7158 0.3841 25685TIP3 H233630 6.338 8.851 1.123 -2.1394 -1.2688 -1.7588 25686TIP3 OH233631 5.597 8.104 13.063 0.1695 0.4342 0.2394 25686TIP3 H133632 5.613 8.170 12.995 0.7769 0.7600 0.6881 25686TIP3 H233633 5.521 8.055 13.032 -0.0503 1.1001 -0.2896 25687TIP3 OH233634 9.176 11.223 0.376 0.0580 0.4807 0.0831 25687TIP3 H133635 9.106 11.165 0.404 -0.6238 1.5593 0.6789 25687TIP3 H233636 9.234 11.229 0.452 1.4922 -1.3489 -0.7880 25688TIP3 OH233637 7.380 0.895 0.859 0.2304 -0.8773 0.2218 25688TIP3 H133638 7.457 0.849 0.892 0.3023 0.4507 2.0849 25688TIP3 H233639 7.331 0.919 0.938 -0.1529 1.6095 -0.6963 25689TIP3 OH233640 3.897 0.342 0.362 -0.0049 0.0099 0.2367 25689TIP3 H133641 3.986 0.310 0.347 0.2937 0.4329 1.0699 25689TIP3 H233642 3.847 0.263 0.385 0.0813 -0.2683 -0.4885 25690TIP3 OH233643 4.243 0.826 11.515 -0.2823 -0.2816 0.3138 25690TIP3 H133644 4.185 0.891 11.476 0.6412 -0.1889 -0.9734 25690TIP3 H233645 4.222 0.745 11.469 -1.7863 -1.0733 2.2626 25691TIP3 OH233646 5.931 0.431 13.105 0.2132 0.6886 -0.3620 25691TIP3 H133647 5.944 0.415 13.198 -1.1823 -0.3716 -0.3109 25691TIP3 H233648 5.855 0.489 13.101 0.6276 1.2105 -0.8266 25692TIP3 OH233649 11.433 5.863 8.870 -0.7870 0.1508 -0.7359 25692TIP3 H133650 11.440 5.803 8.796 -0.3134 0.6675 -1.1131 25692TIP3 H233651 11.340 5.862 8.893 -0.4385 -3.4143 1.5041 25693TIP3 OH233652 4.674 8.147 3.858 0.2651 -0.2016 -0.3981 25693TIP3 H133653 4.634 8.060 3.864 1.7618 -0.8707 0.6050 25693TIP3 H233654 4.600 8.208 3.859 -0.7855 -1.4364 -0.4637 25694TIP3 OH233655 3.993 1.563 12.886 0.7586 0.1003 0.0294 25694TIP3 H133656 3.940 1.483 12.885 0.1173 0.5160 0.1305 25694TIP3 H233657 4.068 1.543 12.830 1.6905 -1.2914 1.7005 25695TIP3 OH233658 2.489 5.242 1.185 0.2375 -0.3297 0.7387 25695TIP3 H133659 2.409 5.294 1.195 0.0298 -0.6412 0.7434 25695TIP3 H233660 2.551 5.300 1.141 -0.5120 -0.5703 -0.7067 25696TIP3 OH233661 10.645 0.963 12.899 0.1163 -0.9032 -0.0945 25696TIP3 H133662 10.554 0.933 12.901 0.2507 -1.3498 2.4108 25696TIP3 H233663 10.659 0.991 12.809 -2.2385 -1.6116 -0.7490 25697TIP3 OH233664 11.695 7.210 12.574 -0.3431 0.0719 0.6645 25697TIP3 H133665 11.648 7.287 12.604 -0.1434 1.2053 -1.6464 25697TIP3 H233666 11.642 7.176 12.501 0.4515 -0.9340 0.5228 25698TIP3 OH233667 11.316 3.833 0.870 -0.0425 -0.4448 -0.1616 25698TIP3 H133668 11.330 3.756 0.925 -1.2004 -0.4849 0.0861 25698TIP3 H233669 11.241 3.878 0.909 -0.4004 -0.0643 -1.2644 25699TIP3 OH233670 0.981 2.633 11.032 -0.4804 -0.3259 0.4904 25699TIP3 H133671 0.999 2.723 11.002 1.1173 -1.1385 -1.1734 25699TIP3 H233672 0.936 2.592 10.958 0.1146 -1.2962 0.6499 25700TIP3 OH233673 2.636 8.542 2.660 0.3346 0.3296 -0.3348 25700TIP3 H133674 2.605 8.613 2.717 -1.0924 1.6004 -2.5335 25700TIP3 H233675 2.673 8.587 2.584 1.1353 -1.3039 -0.9540 25701TIP3 OH233676 9.860 8.977 1.881 -0.3754 0.5840 -0.0867 25701TIP3 H133677 9.948 8.946 1.900 -0.6288 0.2309 0.5585 25701TIP3 H233678 9.842 8.944 1.793 -1.6752 -3.7465 1.4968 25702TIP3 OH233679 8.082 6.194 1.580 -0.9036 -0.5443 -0.2611 25702TIP3 H133680 8.125 6.260 1.526 2.4958 -1.7189 0.7351 25702TIP3 H233681 8.080 6.116 1.525 1.2634 -1.3479 0.6885 25703TIP3 OH233682 4.501 6.589 4.298 -0.1169 0.0162 -0.2229 25703TIP3 H133683 4.522 6.582 4.391 0.6028 -0.0047 -0.3809 25703TIP3 H233684 4.443 6.515 4.281 -0.8783 0.4556 0.3713 25704TIP3 OH233685 4.816 1.603 2.945 0.2499 -0.1252 0.0983 25704TIP3 H133686 4.733 1.620 2.902 -0.5480 0.5763 1.8173 25704TIP3 H233687 4.794 1.592 3.038 2.1474 0.8547 0.7369 25705TIP3 OH233688 11.016 4.853 10.926 -0.1263 0.0655 0.0512 25705TIP3 H133689 11.015 4.820 10.837 0.5652 0.7276 -0.2152 25705TIP3 H233690 11.107 4.876 10.943 -0.1999 -0.3048 1.0284 25706TIP3 OH233691 4.064 2.112 10.946 -0.2420 0.2696 -0.4749 25706TIP3 H133692 4.068 2.150 11.035 -1.0146 -0.9535 0.1070 25706TIP3 H233693 3.980 2.144 10.911 -0.8903 -0.8395 0.0125 25707TIP3 OH233694 7.775 10.448 3.675 0.4547 -0.2372 -0.4590 25707TIP3 H133695 7.784 10.375 3.614 -0.6938 -0.9151 0.1394 25707TIP3 H233696 7.702 10.423 3.732 0.1236 1.3164 -0.1373 25708TIP3 OH233697 3.766 7.503 0.920 0.1577 -0.5598 0.2322 25708TIP3 H133698 3.685 7.514 0.970 -1.2951 -1.9401 -1.6748 25708TIP3 H233699 3.771 7.581 0.866 -0.3238 -0.8140 -0.1874 25709TIP3 OH233700 2.618 5.984 11.684 0.1869 0.8812 0.3331 25709TIP3 H133701 2.579 5.943 11.761 0.3394 0.6083 0.2710 25709TIP3 H233702 2.551 5.977 11.616 0.1613 0.8507 0.3609 25710TIP3 OH233703 9.178 8.532 12.071 -0.0598 0.1374 -0.7594 25710TIP3 H133704 9.254 8.474 12.072 0.1269 0.3835 0.2170 25710TIP3 H233705 9.183 8.577 11.987 -0.4418 -1.5572 -1.7324 25711TIP3 OH233706 3.798 2.654 12.826 0.0500 0.0297 -0.2176 25711TIP3 H133707 3.888 2.668 12.855 0.5897 -0.8960 -1.3567 25711TIP3 H233708 3.783 2.720 12.759 0.5439 -0.9708 -1.3474 25712TIP3 OH233709 2.357 2.586 3.117 0.4332 0.0163 0.0326 25712TIP3 H133710 2.358 2.647 3.191 0.5157 1.6731 -1.2755 25712TIP3 H233711 2.264 2.570 3.100 0.3721 0.8059 -0.4123 25713TIP3 OH233712 3.031 1.328 11.130 0.3196 0.1852 0.1779 25713TIP3 H133713 2.999 1.417 11.148 -2.0807 -0.6867 0.6243 25713TIP3 H233714 3.024 1.320 11.035 0.8799 0.5631 0.0959 25714TIP3 OH233715 1.333 5.629 0.505 -0.2443 0.4693 -0.0579 25714TIP3 H133716 1.280 5.644 0.426 -0.1802 0.6929 -0.0612 25714TIP3 H233717 1.400 5.697 0.501 -1.0164 1.3151 0.8631 25715TIP3 OH233718 5.408 3.662 12.065 -0.2094 -0.2319 0.2967 25715TIP3 H133719 5.460 3.740 12.087 1.8835 -1.4206 -0.0981 25715TIP3 H233720 5.420 3.603 12.140 -1.1910 -0.4614 0.2841 25716TIP3 OH233721 1.968 5.580 1.506 0.0001 -0.2306 0.0093 25716TIP3 H133722 1.990 5.600 1.597 -1.2547 1.1725 0.0555 25716TIP3 H233723 2.047 5.601 1.457 0.4854 -0.4096 0.7081 25717TIP3 OH233724 10.834 1.059 0.362 -0.6235 0.3517 -0.2226 25717TIP3 H133725 10.890 1.040 0.437 -0.5745 -0.5873 -0.4883 25717TIP3 H233726 10.852 0.989 0.300 -1.4746 0.5071 -0.6577 25718TIP3 OH233727 6.639 1.210 12.385 0.0965 -0.3182 -0.0574 25718TIP3 H133728 6.719 1.158 12.385 -0.2597 -0.8846 -0.6120 25718TIP3 H233729 6.595 1.187 12.467 -0.8228 -2.1458 -0.9924 25719TIP3 OH233730 8.228 4.772 2.008 0.2363 -0.2827 0.3383 25719TIP3 H133731 8.237 4.680 2.031 0.1732 -0.8420 -1.7070 25719TIP3 H233732 8.281 4.783 1.929 -2.0566 0.6942 -1.1871 25720TIP3 OH233733 8.015 11.534 0.752 0.4965 -0.0871 -0.6414 25720TIP3 H133734 7.976 11.509 0.835 -0.0456 0.3987 -0.7440 25720TIP3 H233735 7.991 11.463 0.692 0.5776 -0.2557 -0.4760 25721TIP3 OH233736 9.746 11.241 8.975 0.1149 0.0415 -0.3413 25721TIP3 H133737 9.786 11.176 9.032 0.0170 0.2600 -0.0198 25721TIP3 H233738 9.805 11.316 8.978 1.0682 -0.5915 -1.9722 25722TIP3 OH233739 2.031 6.418 13.116 -0.1229 -0.3316 0.1899 25722TIP3 H133740 1.966 6.468 13.067 -1.5642 -2.1558 0.1273 25722TIP3 H233741 2.087 6.379 13.049 -0.0161 -0.1296 0.1616 25723TIP3 OH233742 3.215 6.356 0.451 -0.3934 0.1964 -0.6245 25723TIP3 H133743 3.279 6.291 0.479 -1.7536 -0.6381 0.7056 25723TIP3 H233744 3.261 6.410 0.386 1.2806 -1.0383 -0.5062 25724TIP3 OH233745 3.977 2.046 9.383 -0.5057 -0.3754 0.3308 25724TIP3 H133746 4.060 1.998 9.380 -0.7600 -0.8374 0.5502 25724TIP3 H233747 3.987 2.105 9.457 -0.8282 -1.2968 1.1275 25725TIP3 OH233748 3.464 6.901 3.708 0.6874 -0.0684 0.2330 25725TIP3 H133749 3.385 6.853 3.685 0.7861 -0.5225 0.8477 25725TIP3 H233750 3.433 6.982 3.749 0.5406 -0.1414 0.2636 25726TIP3 OH233751 6.361 5.368 0.241 0.3445 -0.0763 0.2470 25726TIP3 H133752 6.312 5.443 0.207 -1.3016 -0.8767 0.7568 25726TIP3 H233753 6.428 5.351 0.175 1.5781 2.5557 0.6766 25727TIP3 OH233754 0.179 3.063 10.696 -0.6662 -0.3236 -0.2267 25727TIP3 H133755 0.185 3.004 10.621 1.5518 -0.3713 -0.0674 25727TIP3 H233756 0.133 3.140 10.662 -1.5115 -1.1802 -1.0599 25728TIP3 OH233757 3.231 6.185 0.168 0.0524 -0.0064 0.2411 25728TIP3 H133758 3.160 6.246 0.148 1.7503 2.0336 0.1769 25728TIP3 H233759 3.277 6.174 0.085 0.4089 -0.5296 0.5015 25729TIP3 OH233760 6.562 2.640 12.074 -0.1514 0.2118 0.0629 25729TIP3 H133761 6.535 2.647 11.982 1.4292 0.7995 -0.3748 25729TIP3 H233762 6.547 2.727 12.111 -0.9235 -0.0611 0.4276 25730TIP3 OH233763 9.085 9.645 11.744 0.0110 0.4836 0.9917 25730TIP3 H133764 9.016 9.654 11.678 -0.1089 -2.5841 0.5486 25730TIP3 H233765 9.164 9.624 11.694 0.2831 -0.2560 1.6996 25731TIP3 OH233766 8.061 3.186 3.744 -0.4324 0.3090 0.5323 25731TIP3 H133767 8.108 3.129 3.805 -0.4572 1.5628 1.7634 25731TIP3 H233768 8.000 3.128 3.699 1.2773 -1.0944 -0.0743 25732TIP3 OH233769 3.818 11.011 10.350 -0.9580 -0.4086 0.2162 25732TIP3 H133770 3.785 11.087 10.399 -1.7485 -0.5165 -0.1364 25732TIP3 H233771 3.911 11.008 10.372 -0.9303 0.6088 0.3035 25733TIP3 OH233772 2.541 11.222 10.981 -0.3171 -0.0520 -0.0408 25733TIP3 H133773 2.507 11.210 10.893 -0.8187 1.2242 -0.0469 25733TIP3 H233774 2.480 11.175 11.037 -1.5666 1.3482 -0.1503 25734TIP3 OH233775 5.072 0.684 3.327 -0.3483 -0.7448 0.2116 25734TIP3 H133776 5.153 0.699 3.376 -1.1946 -0.5019 1.6018 25734TIP3 H233777 5.043 0.597 3.355 -0.2442 -1.1028 -0.7720 25735TIP3 OH233778 4.597 11.738 9.295 0.4337 -0.6854 0.7251 25735TIP3 H133779 4.505 11.752 9.269 0.2707 -0.8813 1.1819 25735TIP3 H233780 4.591 11.704 9.384 0.8032 -3.3536 -0.1723 25736TIP3 OH233781 0.538 8.908 10.042 0.1573 -0.0350 0.0012 25736TIP3 H133782 0.559 8.944 10.128 -0.6135 -1.9789 1.0842 25736TIP3 H233783 0.472 8.967 10.006 -1.5028 -0.5600 1.9497 25737TIP3 OH233784 3.543 6.220 9.140 -0.1619 0.2409 0.2036 25737TIP3 H133785 3.593 6.147 9.104 0.3504 1.2152 -1.1421 25737TIP3 H233786 3.455 6.184 9.153 -0.0307 -0.5184 -0.8464 25738TIP3 OH233787 6.771 4.930 9.855 -0.0391 -0.4036 0.2487 25738TIP3 H133788 6.783 5.017 9.816 4.4008 -1.0439 -0.3857 25738TIP3 H233789 6.781 4.945 9.949 -0.4652 -0.1191 0.2530 25739TIP3 OH233790 10.791 4.360 9.102 -0.5933 0.0299 -0.7386 25739TIP3 H133791 10.727 4.346 9.032 0.4282 -0.6871 -1.5564 25739TIP3 H233792 10.867 4.397 9.058 -0.3150 0.5886 0.1749 25740TIP3 OH233793 3.731 5.971 0.158 0.0109 -0.0169 -0.0242 25740TIP3 H133794 3.804 6.010 0.205 -0.5528 0.7568 0.2345 25740TIP3 H233795 3.710 6.035 0.090 0.1006 -0.6110 -0.6193 25741TIP3 OH233796 3.843 5.255 0.075 0.1433 0.3800 0.0750 25741TIP3 H133797 3.854 5.319 0.145 -0.7108 -0.2424 0.7980 25741TIP3 H233798 3.767 5.203 0.102 0.9536 -1.0868 -0.3834 25742TIP3 OH233799 6.917 5.374 9.057 0.7295 -0.5331 0.1626 25742TIP3 H133800 6.981 5.400 8.991 0.6179 1.5491 0.7977 25742TIP3 H233801 6.921 5.444 9.123 -2.0586 -0.3992 0.3097 25743TIP3 OH233802 5.127 3.953 9.605 0.5297 -0.2158 -0.6380 25743TIP3 H133803 5.174 3.952 9.522 -0.1987 0.1339 -1.0685 25743TIP3 H233804 5.185 3.909 9.667 1.3297 0.0489 -1.1936 25744TIP3 OH233805 4.923 4.761 1.999 -0.4969 0.3088 -0.1094 25744TIP3 H133806 5.008 4.805 1.991 -1.3774 2.4674 1.5945 25744TIP3 H233807 4.938 4.690 2.061 0.2056 0.2265 -0.3631 25745TIP3 OH233808 2.314 2.970 1.774 -0.0462 0.7851 0.2113 25745TIP3 H133809 2.262 2.972 1.694 -0.5590 -0.2341 0.5097 25745TIP3 H233810 2.381 2.903 1.758 -0.7927 -0.1827 1.0037 25746TIP3 OH233811 0.612 4.992 12.508 -0.0069 0.3600 -0.1576 25746TIP3 H133812 0.563 5.070 12.534 -2.6329 -1.5029 0.9302 25746TIP3 H233813 0.559 4.953 12.438 -0.0308 -1.6044 0.8753 25747TIP3 OH233814 8.551 6.070 10.180 -0.1304 -0.3782 -0.1602 25747TIP3 H133815 8.462 6.104 10.171 0.1276 0.4105 0.1852 25747TIP3 H233816 8.607 6.148 10.179 0.3949 -0.6716 1.8172 25748TIP3 OH233817 8.416 0.849 1.097 -0.5509 -0.2463 0.0273 25748TIP3 H133818 8.361 0.887 1.166 1.0735 1.0792 0.6509 25748TIP3 H233819 8.453 0.770 1.136 -1.1196 -0.5339 -0.0078 25749TIP3 OH233820 11.390 5.030 12.276 -0.0794 -0.0717 -0.3819 25749TIP3 H133821 11.439 4.998 12.200 -1.3335 -0.4903 -1.0465 25749TIP3 H233822 11.415 4.971 12.347 3.4150 2.0834 0.4182 25750TIP3 OH233823 10.187 8.215 2.131 0.0982 1.0972 -0.0247 25750TIP3 H133824 10.254 8.238 2.195 0.5266 -1.2685 0.4854 25750TIP3 H233825 10.231 8.223 2.046 0.2367 1.9817 0.1240 25751TIP3 OH233826 5.058 11.732 10.748 0.0337 0.0204 -0.3576 25751TIP3 H133827 5.024 11.649 10.714 1.1346 -0.2460 -0.8518 25751TIP3 H233828 5.152 11.716 10.762 -0.2123 0.3467 2.1362 25752TIP3 OH233829 11.562 4.461 11.699 -0.0684 0.2520 0.0112 25752TIP3 H133830 11.499 4.532 11.689 -1.6831 -1.1032 0.1868 25752TIP3 H233831 11.630 4.497 11.756 -0.9415 1.5739 0.2678 25753TIP3 OH233832 11.179 5.453 10.692 -0.1143 0.4459 0.2395 25753TIP3 H133833 11.117 5.526 10.688 -0.0296 0.5286 0.4237 25753TIP3 H233834 11.181 5.418 10.602 0.0774 0.8618 0.0825 25754TIP3 OH233835 8.465 3.534 1.441 -0.0770 -0.4229 -0.5762 25754TIP3 H133836 8.408 3.459 1.460 -0.8597 0.7159 2.0719 25754TIP3 H233837 8.526 3.537 1.514 0.7700 0.7749 -1.2983 25755TIP3 OH233838 3.291 10.774 9.872 -0.3910 -0.3831 0.0079 25755TIP3 H133839 3.228 10.777 9.800 0.8071 -1.2967 -1.1326 25755TIP3 H233840 3.323 10.864 9.879 -1.0966 -0.1229 -0.0581 25756TIP3 OH233841 9.455 4.516 1.121 0.1772 0.0184 -0.1079 25756TIP3 H133842 9.455 4.496 1.027 -2.6275 -2.0178 0.2036 25756TIP3 H233843 9.477 4.433 1.163 -1.6822 0.0525 1.0545 25757TIP3 OH233844 4.584 6.696 12.775 0.0673 -0.0845 0.0870 25757TIP3 H133845 4.516 6.630 12.783 -0.4429 0.5328 1.0879 25757TIP3 H233846 4.646 6.674 12.845 -0.4263 0.8407 0.8356 25758TIP3 OH233847 2.913 0.440 0.875 0.6893 0.8332 -0.5469 25758TIP3 H133848 2.989 0.382 0.888 -0.2378 -0.2477 0.2589 25758TIP3 H233849 2.842 0.381 0.848 -0.3350 1.5708 0.4625 25759TIP3 OH233850 9.188 0.852 4.339 -0.0428 -0.0251 -0.2291 25759TIP3 H133851 9.129 0.868 4.413 0.5585 -2.1935 0.8105 25759TIP3 H233852 9.149 0.779 4.293 0.3758 0.3491 -1.1986 25760TIP3 OH233853 1.183 7.742 8.569 0.5841 0.1257 0.3735 25760TIP3 H133854 1.227 7.721 8.486 1.3277 -0.2796 0.8657 25760TIP3 H233855 1.093 7.712 8.556 0.9559 -0.9136 0.0946 25761TIP3 OH233856 5.641 9.052 0.221 -0.2351 -0.1282 -0.1056 25761TIP3 H133857 5.566 9.111 0.224 -1.2234 -1.3100 -0.9558 25761TIP3 H233858 5.714 9.108 0.193 -0.9927 0.8386 -0.1972 25762TIP3 OH233859 5.507 8.497 11.599 -0.4132 -0.0299 -0.1025 25762TIP3 H133860 5.600 8.475 11.609 -0.2434 0.4064 -0.6791 25762TIP3 H233861 5.461 8.424 11.640 0.1398 -1.3113 -1.6479 25763TIP3 OH233862 2.558 5.150 13.186 0.1697 -0.1344 0.2786 25763TIP3 H133863 2.470 5.178 13.162 0.8666 1.3413 -0.7658 25763TIP3 H233864 2.614 5.222 13.158 1.7549 -1.1744 0.6279 25764TIP3 OH233865 7.164 2.489 12.544 -0.1815 -0.1455 0.4276 25764TIP3 H133866 7.161 2.466 12.451 -0.1031 -0.2171 0.4430 25764TIP3 H233867 7.078 2.528 12.561 0.3064 1.1764 -0.0182 25765TIP3 OH233868 9.799 7.646 2.923 0.1830 -0.1255 0.2430 25765TIP3 H133869 9.733 7.696 2.874 -1.3108 -1.5426 0.7545 25765TIP3 H233870 9.853 7.606 2.855 0.6451 1.1662 -0.1808 25766TIP3 OH233871 10.526 3.113 10.077 0.1345 0.1891 -0.6338 25766TIP3 H133872 10.462 3.072 10.135 1.1339 -0.3598 0.1304 25766TIP3 H233873 10.492 3.202 10.062 -0.6640 -0.0063 -0.0403 25767TIP3 OH233874 1.801 3.996 2.920 -0.2522 0.3431 -0.6178 25767TIP3 H133875 1.774 3.916 2.965 -2.1859 0.2053 -1.9306 25767TIP3 H233876 1.762 3.990 2.834 2.6785 0.9876 -2.1316 25768TIP3 OH233877 5.882 6.750 9.100 0.0141 -1.1731 -0.3003 25768TIP3 H133878 5.931 6.736 9.181 -1.4085 -0.7863 0.6618 25768TIP3 H233879 5.873 6.845 9.092 -0.0750 -1.2170 -0.7837 25769TIP3 OH233880 9.489 7.797 2.440 0.0398 -0.5980 -0.3601 25769TIP3 H133881 9.406 7.783 2.486 -0.1363 -1.2879 -0.8691 25769TIP3 H233882 9.523 7.709 2.425 0.2944 -0.3682 -1.1668 25770TIP3 OH233883 0.142 2.761 1.967 0.0589 0.1167 -0.1647 25770TIP3 H133884 0.155 2.700 2.040 -0.0499 1.1799 0.7744 25770TIP3 H233885 0.062 2.730 1.924 -1.6558 1.1976 2.0295 25771TIP3 OH233886 7.013 11.481 10.806 0.8154 0.1476 -0.5382 25771TIP3 H133887 7.054 11.564 10.830 -1.4868 1.1101 0.3735 25771TIP3 H233888 6.990 11.440 10.889 0.2301 -0.4744 -0.9902 25772TIP3 OH233889 1.335 0.644 3.268 1.2547 -0.1514 -0.5524 25772TIP3 H133890 1.355 0.738 3.264 2.7225 -0.4479 -0.8992 25772TIP3 H233891 1.317 0.620 3.177 2.9036 -0.5777 -0.8015 25773TIP3 OH233892 2.244 5.129 12.013 -0.5759 -0.1845 -0.5597 25773TIP3 H133893 2.184 5.198 12.039 -1.3637 -0.5800 -1.2566 25773TIP3 H233894 2.193 5.074 11.953 -0.0773 -1.5500 0.2129 25774TIP3 OH233895 5.693 1.191 0.951 -0.3470 0.3254 0.6788 25774TIP3 H133896 5.662 1.135 1.022 0.5766 1.5420 2.0975 25774TIP3 H233897 5.643 1.272 0.961 1.0966 1.1961 1.1280 25775TIP3 OH233898 0.460 6.117 1.150 0.1030 -0.1376 -0.3604 25775TIP3 H133899 0.405 6.108 1.228 -0.2427 2.0876 -0.2845 25775TIP3 H233900 0.415 6.065 1.083 0.9932 -3.0415 1.0969 25776TIP3 OH233901 0.069 3.697 12.677 0.0483 0.5032 0.2135 25776TIP3 H133902 0.099 3.606 12.688 -1.9744 -0.0696 1.5497 25776TIP3 H233903 0.125 3.747 12.737 0.9405 0.1124 -0.2661 25777TIP3 OH233904 3.780 1.527 2.910 0.0785 -0.1619 0.0291 25777TIP3 H133905 3.833 1.448 2.898 0.0738 -0.1759 0.1010 25777TIP3 H233906 3.727 1.509 2.988 -0.1713 -0.2230 -0.1538 25778TIP3 OH233907 7.888 9.615 2.139 0.3042 0.1283 -0.2005 25778TIP3 H133908 7.868 9.617 2.233 -0.1524 1.4062 -0.3054 25778TIP3 H233909 7.816 9.565 2.100 1.0371 -1.2998 0.2345 25779TIP3 OH233910 0.576 10.781 2.651 -0.2829 0.2828 -0.3900 25779TIP3 H133911 0.514 10.757 2.581 -0.7097 0.4715 -0.0805 25779TIP3 H233912 0.623 10.700 2.669 -1.1064 -0.1231 0.0290 25780TIP3 OH233913 10.654 8.713 7.679 0.8160 -0.1097 0.5021 25780TIP3 H133914 10.587 8.764 7.634 -1.4122 -1.3213 2.2213 25780TIP3 H233915 10.677 8.766 7.756 -0.1128 -0.7803 1.2740 25781TIP3 OH233916 0.743 10.013 1.529 0.8931 -0.7025 0.3775 25781TIP3 H133917 0.793 9.935 1.503 0.9985 -0.0844 -1.4849 25781TIP3 H233918 0.765 10.078 1.462 -0.2756 0.4814 1.0949 25782TIP3 OH233919 3.468 4.677 10.232 0.7865 0.2291 -0.8281 25782TIP3 H133920 3.504 4.647 10.315 -0.6216 -2.3635 -1.0660 25782TIP3 H233921 3.474 4.601 10.174 -2.4895 0.4449 -1.6647 25783TIP3 OH233922 8.842 1.443 1.841 -0.1104 -0.0918 0.0673 25783TIP3 H133923 8.804 1.397 1.766 -0.0528 1.0487 -0.6859 25783TIP3 H233924 8.920 1.392 1.863 0.1171 -0.2061 -0.9265 25784TIP3 OH233925 3.925 2.886 9.878 0.3108 -0.2783 0.7122 25784TIP3 H133926 3.943 2.831 9.801 0.1741 -1.0686 1.2370 25784TIP3 H233927 3.905 2.972 9.841 1.4771 -0.3191 -0.0781 25785TIP3 OH233928 5.698 5.871 10.523 -0.4108 -0.3548 0.4880 25785TIP3 H133929 5.631 5.863 10.591 -1.1994 1.7542 0.0529 25785TIP3 H233930 5.719 5.965 10.522 0.0241 -0.4253 -1.7296 25786TIP3 OH233931 6.825 6.298 9.149 -0.2360 -0.1535 0.0673 25786TIP3 H133932 6.814 6.288 9.054 -1.5302 -0.0606 0.1924 25786TIP3 H233933 6.853 6.388 9.161 -0.3527 -0.0784 -0.2101 25787TIP3 OH233934 4.087 9.471 3.245 0.0656 -0.3955 0.7425 25787TIP3 H133935 4.010 9.496 3.296 -0.3410 1.4302 -0.6452 25787TIP3 H233936 4.138 9.552 3.239 0.6574 -0.8500 -0.7381 25788TIP3 OH233937 7.054 10.592 13.096 -0.0596 0.2527 0.3686 25788TIP3 H133938 7.124 10.527 13.096 -0.0134 0.2927 -0.3899 25788TIP3 H233939 7.033 10.605 13.188 1.8484 1.2367 0.6987 25789TIP3 OH233940 6.140 6.481 0.766 -0.3761 -0.3258 -0.2629 25789TIP3 H133941 6.235 6.484 0.751 -0.1279 -1.8295 0.7536 25789TIP3 H233942 6.125 6.545 0.835 -0.4463 1.3938 -1.8001 25790TIP3 OH233943 0.113 10.473 11.968 -0.0524 -0.2688 0.2224 25790TIP3 H133944 0.166 10.498 11.893 0.2328 -0.6934 0.2738 25790TIP3 H233945 0.175 10.468 12.041 0.5630 -4.0220 -0.3642 25791TIP3 OH233946 5.810 8.463 4.060 0.2750 -0.1222 0.2790 25791TIP3 H133947 5.784 8.377 4.095 -1.1041 0.0023 -0.4138 25791TIP3 H233948 5.836 8.445 3.970 2.2027 -0.1598 0.8027 25792TIP3 OH233949 2.815 1.870 12.699 -0.3050 -0.5687 0.2245 25792TIP3 H133950 2.897 1.826 12.719 -0.4542 -0.1335 1.8904 25792TIP3 H233951 2.788 1.833 12.615 0.7947 -1.8557 0.4087 25793TIP3 OH233952 2.826 8.645 8.623 -0.1674 -0.0413 0.0570 25793TIP3 H133953 2.815 8.602 8.538 -2.6949 -0.4946 0.5358 25793TIP3 H233954 2.843 8.737 8.602 0.6551 -0.4024 -0.9264 25794TIP3 OH233955 3.943 8.619 11.658 -0.3044 -0.0625 -0.0057 25794TIP3 H133956 3.919 8.711 11.674 -1.0527 -0.0802 -0.9142 25794TIP3 H233957 3.876 8.588 11.597 -0.5885 -1.4761 0.9681 25795TIP3 OH233958 9.121 5.140 3.366 0.3121 0.4817 -0.1014 25795TIP3 H133959 9.193 5.180 3.317 0.5159 1.5808 1.0275 25795TIP3 H233960 9.075 5.086 3.302 2.6797 -1.0045 -0.6578 25796TIP3 OH233961 5.838 2.803 1.723 -0.2997 -0.2527 -0.2371 25796TIP3 H133962 5.882 2.843 1.648 -0.1860 -1.0522 -0.6102 25796TIP3 H233963 5.747 2.831 1.716 -0.0241 0.7689 0.0938 25797TIP3 OH233964 7.756 4.459 2.557 -0.2838 -0.5612 -0.7904 25797TIP3 H133965 7.770 4.536 2.502 -3.6693 -0.1291 -1.2625 25797TIP3 H233966 7.714 4.395 2.499 1.1174 -2.2653 -0.0298 25798TIP3 OH233967 10.472 10.643 12.049 -0.1327 0.3842 -0.1244 25798TIP3 H133968 10.502 10.656 11.959 0.4979 0.5116 0.0975 25798TIP3 H233969 10.514 10.713 12.099 -1.9552 1.4672 -0.0288 25799TIP3 OH233970 6.490 10.255 10.082 -0.2843 0.1568 -0.2768 25799TIP3 H133971 6.442 10.199 10.142 1.1099 -0.8680 -0.0500 25799TIP3 H233972 6.437 10.258 10.003 -1.4949 0.4259 0.5342 25800TIP3 OH233973 9.828 9.807 8.855 -0.1026 0.2990 -0.6120 25800TIP3 H133974 9.862 9.878 8.800 -2.0546 2.8340 1.2079 25800TIP3 H233975 9.793 9.851 8.932 -2.1224 -2.5920 0.3031 25801TIP3 OH233976 10.706 6.682 1.022 0.1009 -0.1265 0.2211 25801TIP3 H133977 10.618 6.688 0.985 -0.4943 -0.3215 1.5591 25801TIP3 H233978 10.763 6.676 0.945 -0.8866 1.7889 -0.7504 25802TIP3 OH233979 1.098 1.807 9.288 -0.2103 -0.3353 -0.5842 25802TIP3 H133980 1.090 1.776 9.378 2.0194 1.2613 0.2743 25802TIP3 H233981 1.036 1.880 9.282 -0.2958 -0.3836 -0.3001 25803TIP3 OH233982 2.860 8.998 12.562 0.1492 0.6578 -0.3120 25803TIP3 H133983 2.822 8.955 12.639 0.6836 0.8287 0.0512 25803TIP3 H233984 2.949 8.965 12.558 1.1138 2.8927 0.9228 25804TIP3 OH233985 8.462 11.067 4.513 0.5495 -0.2133 -0.0272 25804TIP3 H133986 8.397 11.033 4.451 1.7914 0.3393 -1.6959 25804TIP3 H233987 8.501 10.988 4.551 -0.2261 -0.5659 0.0608 25805TIP3 OH233988 0.395 9.792 9.076 0.0181 0.6203 0.2269 25805TIP3 H133989 0.400 9.703 9.042 -1.6737 0.9247 -0.9227 25805TIP3 H233990 0.354 9.782 9.162 0.3517 0.2417 0.3423 25806TIP3 OH233991 7.843 3.874 1.002 0.4601 0.4147 -0.0649 25806TIP3 H133992 7.851 3.897 1.095 -1.3218 0.1366 0.1900 25806TIP3 H233993 7.818 3.782 1.002 -0.0795 0.5581 -0.8095 25807TIP3 OH233994 5.034 9.291 2.052 0.3278 0.2746 -0.1471 25807TIP3 H133995 4.943 9.263 2.038 0.8233 -1.7300 0.3551 25807TIP3 H233996 5.045 9.364 1.990 -1.4431 0.2088 -0.6236 25808TIP3 OH233997 11.748 10.785 12.394 0.3163 0.1329 -0.4169 25808TIP3 H133998 11.819 10.726 12.417 -0.5902 -0.7862 0.0657 25808TIP3 H233999 11.760 10.860 12.452 0.1843 -0.5563 0.5124 25809TIP3 OH234000 0.376 5.694 11.442 -0.3278 -0.3835 0.5975 25809TIP3 H134001 0.463 5.726 11.465 -0.2911 1.3631 -1.5887 25809TIP3 H234002 0.385 5.598 11.442 0.8393 -0.3324 2.9163 25810TIP3 OH234003 7.965 11.295 4.324 -0.2724 0.1941 0.1738 25810TIP3 H134004 7.935 11.324 4.410 0.0849 0.3070 0.2601 25810TIP3 H234005 7.885 11.285 4.273 -0.5176 -0.2447 0.6342 25811TIP3 OH234006 3.995 11.697 1.345 -0.1861 -0.0638 0.4678 25811TIP3 H134007 4.063 11.630 1.344 0.0463 0.1266 -1.8908 25811TIP3 H234008 4.025 11.763 1.283 -1.4442 1.1743 1.1076 25812TIP3 OH234009 2.208 5.256 0.592 0.5556 0.1128 0.0972 25812TIP3 H134010 2.146 5.216 0.530 -0.7383 -0.2260 1.5601 25812TIP3 H234011 2.294 5.239 0.553 -0.2312 1.5452 -2.5627 25813TIP3 OH234012 6.471 0.142 8.642 0.2506 0.3950 -0.3112 25813TIP3 H134013 6.527 0.212 8.609 0.2614 0.9956 0.9046 25813TIP3 H234014 6.383 0.178 8.639 -0.2212 -0.7551 -2.7691 25814TIP3 OH234015 9.553 4.310 10.731 -0.1636 0.2203 0.3217 25814TIP3 H134016 9.600 4.381 10.688 -0.5917 0.4935 0.2945 25814TIP3 H234017 9.476 4.352 10.770 -0.2575 -0.1748 0.5758 25815TIP3 OH234018 7.585 4.738 3.734 0.0502 0.5525 -0.0742 25815TIP3 H134019 7.643 4.775 3.667 -0.0791 -0.1801 -0.5992 25815TIP3 H234020 7.521 4.807 3.752 1.5659 1.7369 1.1585 25816TIP3 OH234021 1.690 0.833 12.073 0.4336 0.0897 0.3394 25816TIP3 H134022 1.651 0.907 12.119 -1.0760 -0.6973 0.3654 25816TIP3 H234023 1.744 0.874 12.005 -2.1770 1.2899 -1.1817 25817TIP3 OH234024 0.437 0.861 8.852 -0.3119 -1.2367 -0.6704 25817TIP3 H134025 0.468 0.921 8.784 1.4375 -2.0957 -0.6799 25817TIP3 H234026 0.439 0.912 8.932 -0.3699 -0.8275 -0.9262 25818TIP3 OH234027 10.635 8.496 1.000 -0.2310 0.6790 -0.5445 25818TIP3 H134028 10.598 8.568 0.950 0.3864 -0.6038 -2.9905 25818TIP3 H234029 10.561 8.438 1.017 -0.6056 1.5344 0.8630 25819TIP3 OH234030 2.008 5.994 1.592 0.4399 -0.3686 -0.4009 25819TIP3 H134031 1.985 5.978 1.500 0.5019 2.5644 -1.0166 25819TIP3 H234032 1.940 6.052 1.624 0.2908 -1.5168 1.5581 25820TIP3 OH234033 6.792 8.518 11.683 -0.3034 -0.5993 0.4938 25820TIP3 H134034 6.713 8.556 11.646 0.4083 -0.1971 -0.6777 25820TIP3 H234035 6.766 8.486 11.769 -1.7856 -0.6898 0.0275 25821TIP3 OH234036 7.775 7.602 0.075 0.1977 0.3474 -0.2147 25821TIP3 H134037 7.750 7.677 0.129 0.5476 0.2829 0.0414 25821TIP3 H234038 7.738 7.526 0.120 0.9013 0.2433 0.2105 25822TIP3 OH234039 6.668 11.734 4.654 0.1966 0.1820 -0.0371 25822TIP3 H134040 6.736 11.718 4.720 1.1222 0.0139 -0.9948 25822TIP3 H234041 6.710 11.712 4.571 -0.9285 0.4293 -0.6931 25823TIP3 OH234042 5.477 9.807 3.955 0.2093 -0.1956 -0.0486 25823TIP3 H134043 5.391 9.797 3.915 -0.2820 0.7893 0.7163 25823TIP3 H234044 5.505 9.717 3.974 -1.4844 -0.4811 1.3714 25824TIP3 OH234045 6.622 1.329 3.873 -0.2417 -0.2000 0.2209 25824TIP3 H134046 6.668 1.286 3.946 1.2312 -0.4815 -0.8333 25824TIP3 H234047 6.555 1.266 3.848 1.0166 -1.3519 -0.4150 25825TIP3 OH234048 11.087 3.774 1.944 0.4541 0.4698 0.3233 25825TIP3 H134049 11.129 3.715 1.881 -0.2660 -1.0055 1.1509 25825TIP3 H234050 11.004 3.731 1.964 -0.7306 2.4985 -0.0514 25826TIP3 OH234051 7.562 10.402 11.607 0.5303 -0.4340 -0.6866 25826TIP3 H134052 7.538 10.311 11.591 -0.6975 -0.5529 1.4507 25826TIP3 H234053 7.478 10.446 11.622 1.2601 0.3586 1.3735 25827TIP3 OH234054 5.241 1.281 3.400 -0.3339 0.0273 0.1078 25827TIP3 H134055 5.204 1.251 3.483 0.7933 -0.4884 0.4436 25827TIP3 H234056 5.252 1.201 3.348 -1.2390 0.3665 -0.6442 25828TIP3 OH234057 9.367 6.775 2.574 0.4422 0.3447 0.2454 25828TIP3 H134058 9.443 6.834 2.577 -0.7296 1.9736 -0.5708 25828TIP3 H234059 9.373 6.733 2.488 1.0070 -0.3850 0.6297 25829TIP3 OH234060 3.574 9.619 2.213 0.3287 0.1810 0.4641 25829TIP3 H134061 3.567 9.596 2.120 -0.3975 1.4695 0.1674 25829TIP3 H234062 3.620 9.546 2.253 -0.3433 -0.9122 -0.7085 25830TIP3 OH234063 2.569 2.973 9.042 0.8779 -0.0409 0.0521 25830TIP3 H134064 2.568 3.030 8.966 -0.7056 -1.6640 -1.2281 25830TIP3 H234065 2.542 3.030 9.115 2.1100 1.4551 -0.5987 25831TIP3 OH234066 0.552 7.926 7.721 0.2925 0.3353 -0.0887 25831TIP3 H134067 0.629 7.887 7.762 0.7927 0.8513 -0.5275 25831TIP3 H234068 0.561 8.020 7.738 0.4324 0.5401 -1.2391 25832TIP3 OH234069 5.164 11.543 1.430 -0.4293 -0.0588 0.0486 25832TIP3 H134070 5.252 11.572 1.407 -0.0943 -2.3583 -1.8825 25832TIP3 H234071 5.108 11.576 1.360 -1.2284 1.5601 1.3644 25833TIP3 OH234072 4.476 3.947 0.997 -0.1429 -0.0548 -0.2043 25833TIP3 H134073 4.419 3.991 0.934 -1.6674 0.3309 1.3519 25833TIP3 H234074 4.530 4.017 1.034 -1.6015 0.3598 1.2716 25834TIP3 OH234075 6.110 3.422 3.484 0.2733 -0.1169 -0.1450 25834TIP3 H134076 6.082 3.335 3.511 0.0900 0.1888 0.6533 25834TIP3 H234077 6.032 3.476 3.490 0.4843 0.2032 -0.2295 25835TIP3 OH234078 4.096 7.556 2.216 -0.3029 0.2853 -0.3179 25835TIP3 H134079 4.145 7.573 2.296 0.8264 -1.7372 -0.5233 25835TIP3 H234080 4.155 7.584 2.146 -0.4214 0.0883 -0.4982 25836TIP3 OH234081 4.114 11.353 12.970 -0.3532 0.3248 -0.4617 25836TIP3 H134082 4.201 11.371 12.937 -0.4458 1.6121 -0.0706 25836TIP3 H234083 4.063 11.326 12.894 0.4326 -0.6416 -0.6512 25837TIP3 OH234084 1.211 7.928 9.895 0.3215 -0.0372 -0.4480 25837TIP3 H134085 1.131 7.946 9.846 -1.5216 -3.6537 0.8651 25837TIP3 H234086 1.262 7.871 9.838 -0.4197 -1.7510 0.5201 25838TIP3 OH234087 10.466 1.374 1.257 0.4065 -0.1450 -0.1477 25838TIP3 H134088 10.489 1.287 1.290 -1.3036 0.0394 1.7160 25838TIP3 H234089 10.406 1.357 1.185 -3.1381 -0.6591 2.6597 25839TIP3 OH234090 1.358 7.064 2.460 -0.2180 0.5619 -0.8986 25839TIP3 H134091 1.307 6.997 2.415 1.9824 -0.3495 -2.1656 25839TIP3 H234092 1.309 7.081 2.541 -2.3873 -0.3615 -1.9468 25840TIP3 OH234093 6.246 8.314 1.742 0.3473 -0.4826 0.0335 25840TIP3 H134094 6.281 8.374 1.808 0.1193 -1.0264 0.6568 25840TIP3 H234095 6.294 8.233 1.756 1.1330 -0.2704 -1.2402 25841TIP3 OH234096 3.857 11.323 9.352 0.4653 -0.2416 -0.0973 25841TIP3 H134097 3.864 11.229 9.331 -0.2556 -0.4837 0.6753 25841TIP3 H234098 3.809 11.325 9.434 -1.8506 0.9128 -1.3753 25842TIP3 OH234099 8.965 4.066 11.553 -0.3298 0.4127 -0.8148 25842TIP3 H134100 8.874 4.045 11.572 -0.7525 0.9345 -2.1271 25842TIP3 H234101 8.992 4.124 11.625 -0.7935 -0.3263 -0.0317 25843TIP3 OH234102 2.633 0.554 12.020 0.5028 -0.1433 -0.1865 25843TIP3 H134103 2.715 0.558 12.070 -0.6907 -2.0922 2.1078 25843TIP3 H234104 2.612 0.460 12.017 -3.4154 0.4246 2.5281 25844TIP3 OH234105 7.378 8.357 12.265 0.1739 0.5849 -0.1949 25844TIP3 H134106 7.290 8.394 12.274 0.0134 0.2359 -0.3263 25844TIP3 H234107 7.436 8.427 12.295 -0.2345 0.1983 1.5769 25845TIP3 OH234108 7.719 4.972 12.580 -0.0059 0.2684 0.0819 25845TIP3 H134109 7.684 4.943 12.495 1.5606 -1.7559 0.0556 25845TIP3 H234110 7.715 4.893 12.635 3.3269 0.2096 0.4024 25846TIP3 OH234111 7.408 8.371 1.817 -0.5449 -0.1688 -0.0330 25846TIP3 H134112 7.493 8.338 1.848 0.1051 0.7836 -0.7346 25846TIP3 H234113 7.390 8.447 1.872 1.1279 2.1801 -2.4951 25847TIP3 OH234114 6.373 5.165 2.891 -0.3618 0.4512 -0.7064 25847TIP3 H134115 6.281 5.183 2.911 -0.7436 -0.4957 -1.5214 25847TIP3 H234116 6.391 5.215 2.812 0.5354 2.4965 0.6985 25848TIP3 OH234117 2.803 9.835 1.307 0.1348 -0.1962 -0.3920 25848TIP3 H134118 2.805 9.898 1.378 2.5679 -0.4485 -0.1507 25848TIP3 H234119 2.712 9.835 1.277 -1.0729 -0.2832 2.8656 25849TIP3 OH234120 6.712 8.522 8.939 -0.1454 -0.4945 -0.2459 25849TIP3 H134121 6.655 8.459 8.894 -0.6066 -1.3232 1.4021 25849TIP3 H234122 6.801 8.489 8.923 -0.2087 -0.0848 -1.5255 25850TIP3 OH234123 5.468 5.362 1.924 0.4436 -0.7887 0.4964 25850TIP3 H134124 5.430 5.280 1.891 0.2294 -0.1374 -0.9140 25850TIP3 H234125 5.454 5.425 1.854 -0.5010 0.8034 2.0345 25851TIP3 OH234126 10.796 6.571 11.519 -0.6593 -0.7070 0.6540 25851TIP3 H134127 10.711 6.530 11.502 0.1562 -1.8582 -0.9641 25851TIP3 H234128 10.835 6.519 11.590 -0.8916 -0.8228 0.6966 25852TIP3 OH234129 8.505 1.737 11.252 -0.3408 -0.1986 0.2824 25852TIP3 H134130 8.523 1.674 11.322 -0.3615 -1.5018 -0.8387 25852TIP3 H234131 8.465 1.684 11.183 -0.2616 1.0415 -0.7393 25853TIP3 OH234132 0.905 0.179 8.618 0.3815 0.0083 0.7502 25853TIP3 H134133 0.907 0.129 8.537 2.1556 -1.0771 1.4015 25853TIP3 H234134 0.994 0.173 8.652 -0.6731 -1.0896 3.6542 25854TIP3 OH234135 1.602 10.183 8.342 -0.2235 0.1331 0.3648 25854TIP3 H134136 1.554 10.108 8.307 -1.0999 0.2717 1.2046 25854TIP3 H234137 1.651 10.149 8.416 -0.0418 0.2455 0.2975 25855TIP3 OH234138 5.224 3.063 2.152 0.1613 -0.1099 0.3146 25855TIP3 H134139 5.278 3.012 2.092 0.7844 -0.7142 1.3481 25855TIP3 H234140 5.143 3.079 2.104 1.1841 0.6815 -1.2119 25856TIP3 OH234141 5.775 10.393 4.285 -0.0623 -0.1081 -0.3371 25856TIP3 H134142 5.848 10.334 4.307 -0.1988 0.5852 2.3360 25856TIP3 H234143 5.719 10.392 4.363 -1.7210 1.1456 -1.4496 25857TIP3 OH234144 10.264 8.115 9.641 0.5535 -0.3266 -0.4023 25857TIP3 H134145 10.170 8.096 9.637 0.5238 -0.0219 -1.2925 25857TIP3 H234146 10.280 8.174 9.568 1.1274 1.0176 0.7639 25858TIP3 OH234147 5.418 1.733 11.615 0.2679 0.4491 -0.3122 25858TIP3 H134148 5.510 1.759 11.620 0.2116 0.6529 -0.2976 25858TIP3 H234149 5.387 1.740 11.705 -0.1490 1.8533 -0.5418 25859TIP3 OH234150 7.904 0.620 9.467 -0.1249 -0.2830 -0.2139 25859TIP3 H134151 7.927 0.547 9.525 -0.7504 -0.7756 -0.5744 25859TIP3 H234152 7.838 0.584 9.408 -0.4290 0.5742 -0.4135 25860TIP3 OH234153 3.080 10.748 9.661 -0.7340 -0.0572 0.8607 25860TIP3 H134154 3.001 10.730 9.610 -1.1727 1.0578 1.1085 25860TIP3 H234155 3.127 10.814 9.609 1.3103 -2.4056 -0.5209 25861TIP3 OH234156 9.503 2.218 11.927 0.0022 0.3040 0.5159 25861TIP3 H134157 9.567 2.239 11.994 -1.4010 0.9709 1.7108 25861TIP3 H234158 9.426 2.189 11.976 0.2901 -3.3948 -0.8988 25862TIP3 OH234159 5.365 8.214 5.138 0.0904 0.1434 -0.5439 25862TIP3 H134160 5.384 8.121 5.150 3.2087 0.6502 -0.6571 25862TIP3 H234161 5.372 8.251 5.226 2.0630 0.6773 -0.8710 25863TIP3 OH234162 0.806 0.672 9.172 0.0704 0.4231 0.3309 25863TIP3 H134163 0.712 0.668 9.158 0.5251 -0.5268 -3.6610 25863TIP3 H234164 0.830 0.762 9.150 0.3763 -0.1513 -1.9050 25864TIP3 OH234165 11.063 3.078 8.234 0.1479 -0.2860 0.7417 25864TIP3 H134166 11.005 3.155 8.226 0.5755 0.3138 2.7944 25864TIP3 H234167 11.003 3.005 8.248 -0.2115 -0.1693 -0.0869 25865TIP3 OH234168 6.718 1.810 0.090 0.1586 0.0450 -0.4119 25865TIP3 H134169 6.779 1.802 0.163 1.1375 -2.5363 -1.4081 25865TIP3 H234170 6.760 1.870 0.029 1.9374 -1.9226 -1.2155 25866TIP3 OH234171 4.907 4.774 11.190 0.0071 0.4085 0.1176 25866TIP3 H134172 4.967 4.845 11.210 1.0185 -0.2236 -0.5656 25866TIP3 H234173 4.821 4.816 11.182 0.4956 1.4551 0.2312 25867TIP3 OH234174 1.152 1.642 3.083 0.4838 -0.1926 0.0970 25867TIP3 H134175 1.058 1.657 3.094 0.8637 0.8693 2.6581 25867TIP3 H234176 1.186 1.726 3.053 0.8085 -0.0040 0.9492 25868TIP3 OH234177 9.752 1.783 10.150 0.3786 0.3948 -0.5065 25868TIP3 H134178 9.672 1.833 10.142 -0.5606 -0.7488 1.1035 25868TIP3 H234179 9.776 1.790 10.242 0.8798 -1.0745 -0.4880 25869TIP3 OH234180 5.486 10.605 10.790 0.8086 -0.4215 -0.0653 25869TIP3 H134181 5.408 10.635 10.745 0.9767 1.7786 0.9845 25869TIP3 H234182 5.548 10.582 10.720 0.0327 0.0313 -0.9101 25870TIP3 OH234183 11.495 2.667 11.841 -0.2486 -0.0443 -0.0703 25870TIP3 H134184 11.439 2.608 11.891 -0.3248 -0.2830 -0.4323 25870TIP3 H234185 11.475 2.648 11.749 -0.7854 1.0254 -0.1974 25871TIP3 OH234186 5.893 1.331 11.200 0.0886 -0.3400 -0.0354 25871TIP3 H134187 5.959 1.264 11.182 -0.0958 -0.3134 -0.8236 25871TIP3 H234188 5.941 1.414 11.193 -0.0872 -0.3022 -0.9525 25872TIP3 OH234189 4.206 2.876 9.743 0.0212 -0.4091 0.4982 25872TIP3 H134190 4.256 2.798 9.767 1.0698 0.2113 0.3988 25872TIP3 H234191 4.176 2.912 9.826 0.5563 -0.2649 0.6336 25873TIP3 OH234192 11.066 4.753 11.911 0.0868 0.0724 -0.2597 25873TIP3 H134193 11.138 4.748 11.974 0.2516 -0.0096 -0.4556 25873TIP3 H234194 11.027 4.665 11.912 0.2570 -0.0072 -0.4678 25874TIP3 OH234195 6.646 7.713 0.217 -0.1560 0.0161 0.0702 25874TIP3 H134196 6.718 7.748 0.165 0.2253 0.5300 0.9347 25874TIP3 H234197 6.634 7.624 0.184 0.6307 0.0444 -0.3185 25875TIP3 OH234198 9.077 6.986 9.211 1.0379 -0.3859 0.3899 25875TIP3 H134199 9.063 6.893 9.227 1.1458 -0.4583 0.0554 25875TIP3 H234200 9.135 7.014 9.282 0.9164 -0.5480 0.5539 25876TIP3 OH234201 10.855 11.210 8.508 -0.4225 0.0384 0.6021 25876TIP3 H134202 10.805 11.291 8.508 -1.7465 -0.7448 1.2602 25876TIP3 H234203 10.790 11.141 8.492 0.5648 -0.9431 0.6778 25877TIP3 OH234204 11.489 6.404 2.342 0.1761 0.0994 0.2232 25877TIP3 H134205 11.568 6.370 2.384 -0.7384 -1.6071 0.6432 25877TIP3 H234206 11.456 6.330 2.290 -0.1765 1.3355 -1.3978 25878TIP3 OH234207 6.968 7.406 10.877 -0.0584 -0.2604 -0.3218 25878TIP3 H134208 7.053 7.449 10.880 -0.0563 -0.1514 -1.5667 25878TIP3 H234209 6.967 7.358 10.794 -1.2941 -0.0814 -0.4360 25879TIP3 OH234210 0.102 1.541 8.928 -0.0777 -0.4750 0.5013 25879TIP3 H134211 0.059 1.560 8.845 0.8678 -0.8203 -0.0887 25879TIP3 H234212 0.106 1.445 8.932 3.1643 -0.5414 -0.8948 25880TIP3 OH234213 2.268 5.040 9.893 0.6825 0.3111 -0.9978 25880TIP3 H134214 2.227 5.032 9.979 2.4793 1.0351 0.0007 25880TIP3 H234215 2.205 5.004 9.832 -0.0623 -1.6232 0.7995 25881TIP3 OH234216 6.048 0.118 12.478 0.5165 0.0382 -0.3456 25881TIP3 H134217 6.058 0.170 12.398 1.4815 -1.7897 -1.4915 25881TIP3 H234218 5.989 0.047 12.452 1.5846 -1.1060 0.2708 25882TIP3 OH234219 2.825 1.024 2.026 -0.8912 -0.4982 0.0190 25882TIP3 H134220 2.815 0.953 1.962 -0.4053 -0.7181 0.1812 25882TIP3 H234221 2.769 1.094 1.993 -1.1356 -0.8456 -0.3083 25883TIP3 OH234222 9.978 1.342 10.240 -0.4891 0.2873 -0.2135 25883TIP3 H134223 9.914 1.374 10.176 -0.8393 0.4266 0.2036 25883TIP3 H234224 9.928 1.282 10.296 0.0193 -0.5216 -0.6082 25884TIP3 OH234225 4.604 2.413 2.455 0.1611 -0.8674 -0.4040 25884TIP3 H134226 4.696 2.401 2.433 0.7860 1.0664 0.9511 25884TIP3 H234227 4.559 2.406 2.371 1.8446 0.8145 -1.5188 25885TIP3 OH234228 1.499 10.093 2.996 0.1074 0.5211 0.0916 25885TIP3 H134229 1.407 10.087 2.970 0.0002 0.7285 0.4237 25885TIP3 H234230 1.499 10.154 3.069 0.4567 0.1843 0.3723 25886TIP3 OH234231 5.597 2.705 1.511 0.1460 -0.9561 0.4634 25886TIP3 H134232 5.632 2.755 1.437 -1.6352 -1.5078 -0.8375 25886TIP3 H234233 5.578 2.771 1.577 1.3754 -0.3932 0.2849 25887TIP3 OH234234 3.827 1.508 4.821 0.4621 0.6991 0.0040 25887TIP3 H134235 3.770 1.431 4.811 1.5796 -0.5575 2.3967 25887TIP3 H234236 3.778 1.579 4.779 -1.4370 -0.9287 -0.7344 25888TIP3 OH234237 4.485 2.309 4.462 0.6727 0.6237 -0.6139 25888TIP3 H134238 4.433 2.379 4.502 0.0656 -0.1628 0.0175 25888TIP3 H234239 4.420 2.254 4.418 0.9839 -0.2479 -0.0101 25889TIP3 OH234240 3.255 3.290 9.996 0.5734 0.3848 0.2336 25889TIP3 H134241 3.218 3.360 10.048 0.2716 2.4418 -2.5293 25889TIP3 H234242 3.180 3.249 9.954 0.7358 -1.7602 1.8576 25890TIP3 OH234243 10.827 8.521 10.653 0.4026 0.6398 -0.7489 25890TIP3 H134244 10.810 8.428 10.636 1.5355 0.1472 0.5796 25890TIP3 H234245 10.780 8.567 10.584 -1.6934 -0.8283 -0.3909 25891TIP3 OH234246 7.015 6.096 9.216 -0.5425 0.3900 0.2018 25891TIP3 H134247 6.974 6.179 9.194 -0.6440 -0.0806 -1.5046 25891TIP3 H234248 7.099 6.097 9.171 -0.3263 -0.2365 0.5647 25892TIP3 OH234249 1.455 8.101 0.032 -0.8446 -0.0276 -0.2055 25892TIP3 H134250 1.378 8.093 -0.023 -0.4674 0.0362 -0.7566 25892TIP3 H234251 1.472 8.012 0.064 -0.3671 -0.2997 -1.1731 25893TIP3 OH234252 8.696 9.311 0.667 -1.1308 0.4095 0.8910 25893TIP3 H134253 8.701 9.363 0.587 -0.5101 -0.2542 0.4883 25893TIP3 H234254 8.689 9.375 0.738 -2.6491 0.9935 0.2491 25894TIP3 OH234255 10.373 11.338 11.850 -0.4031 0.6187 0.2682 25894TIP3 H134256 10.363 11.429 11.820 2.6500 1.3995 1.3326 25894TIP3 H234257 10.297 11.324 11.906 -0.1994 3.0731 1.3006 25895TIP3 OH234258 2.341 4.541 1.220 0.1791 0.9962 -0.1605 25895TIP3 H134259 2.288 4.604 1.171 0.3765 -0.3177 -2.1836 25895TIP3 H234260 2.429 4.553 1.187 0.6205 1.1367 1.0314 25896TIP3 OH234261 8.788 2.760 9.627 0.1485 0.0163 0.3480 25896TIP3 H134262 8.835 2.841 9.647 0.4682 -0.1558 0.3020 25896TIP3 H234263 8.836 2.693 9.675 0.0559 -0.1858 0.1563 25897TIP3 OH234264 0.746 4.604 8.425 0.2616 0.3438 -0.5456 25897TIP3 H134265 0.793 4.687 8.426 0.0613 0.4529 0.0506 25897TIP3 H234266 0.659 4.625 8.459 1.1809 -0.6770 2.7109 25898TIP3 OH234267 11.083 11.298 2.074 0.1620 0.1615 -0.2464 25898TIP3 H134268 11.105 11.224 2.018 0.1804 0.4937 -0.6843 25898TIP3 H234269 10.998 11.328 2.043 -1.5215 -1.8188 2.1735 25899TIP3 OH234270 2.238 2.148 1.256 -0.6116 -0.2398 0.3006 25899TIP3 H134271 2.288 2.091 1.314 0.2355 -0.3422 -0.5084 25899TIP3 H234272 2.146 2.131 1.278 -0.3890 -2.1173 -0.1270 25900TIP3 OH234273 4.822 1.822 11.553 0.1295 -0.4456 0.0715 25900TIP3 H134274 4.898 1.879 11.550 -0.0914 -0.1664 -0.4144 25900TIP3 H234275 4.857 1.734 11.543 0.3111 -0.2417 -1.3231 25901TIP3 OH234276 10.825 3.522 2.135 -0.2448 0.5018 0.2201 25901TIP3 H134277 10.854 3.528 2.044 -0.2572 -0.4184 0.1508 25901TIP3 H234278 10.888 3.575 2.184 1.4684 -1.2779 0.0533 25902TIP3 OH234279 6.753 4.823 4.932 -0.4569 -0.6269 0.4602 25902TIP3 H134280 6.803 4.871 4.866 0.3580 -0.0649 1.4606 25902TIP3 H234281 6.729 4.741 4.889 -1.6604 0.5210 -1.2028 25903TIP3 OH234282 3.835 6.368 8.192 -0.1297 0.1633 -0.6025 25903TIP3 H134283 3.825 6.275 8.169 -0.4472 -0.4387 1.6943 25903TIP3 H234284 3.896 6.368 8.266 0.7111 1.9303 -1.2251 25904TIP3 OH234285 7.394 11.776 3.798 -0.5383 -0.0560 -0.4844 25904TIP3 H134286 7.351 11.854 3.764 -1.0579 -0.8833 -1.7700 25904TIP3 H234287 7.392 11.788 3.893 0.9415 2.3009 -0.6511 25905TIP3 OH234288 10.725 10.217 0.213 -0.3136 0.8322 0.1206 25905TIP3 H134289 10.756 10.214 0.122 -1.0744 1.0586 -0.1561 25905TIP3 H234290 10.700 10.308 0.226 1.9379 1.3409 1.3143 25906TIP3 OH234291 0.487 6.116 3.964 -0.1365 -0.0475 0.0742 25906TIP3 H134292 0.494 6.058 4.040 -0.5680 -0.4437 -0.1851 25906TIP3 H234293 0.568 6.102 3.915 -0.9797 -1.7702 -0.9156 25907TIP3 OH234294 7.079 5.685 2.437 -0.5203 -0.1020 -0.1188 25907TIP3 H134295 7.160 5.726 2.468 -0.7683 1.1526 -1.0542 25907TIP3 H234296 7.015 5.756 2.437 -1.4188 -0.8997 -0.1652 25908TIP3 OH234297 3.403 4.033 1.235 0.4999 0.2837 -0.2353 25908TIP3 H134298 3.331 4.095 1.243 -0.9207 -0.6598 -3.5221 25908TIP3 H234299 3.475 4.084 1.198 1.1354 0.9411 1.7896 25909TIP3 OH234300 0.436 1.923 9.311 0.3170 -0.9053 0.5244 25909TIP3 H134301 0.372 1.868 9.357 0.1183 -0.7534 0.4351 25909TIP3 H234302 0.515 1.918 9.364 0.1659 -0.9304 0.7496 25910TIP3 OH234303 7.265 9.237 0.478 0.0092 0.9599 0.4055 25910TIP3 H134304 7.336 9.294 0.508 -1.1134 3.0401 -0.6692 25910TIP3 H234305 7.195 9.249 0.543 -0.7402 1.9392 -0.5427 25911TIP3 OH234306 2.982 2.185 8.036 -0.4099 -0.1809 -0.3478 25911TIP3 H134307 2.888 2.169 8.044 -0.5691 0.1660 -1.3780 25911TIP3 H234308 2.992 2.279 8.048 0.0964 -0.4560 1.9705 25912TIP3 OH234309 11.662 10.999 10.677 0.8510 -0.3929 -0.0379 25912TIP3 H134310 11.700 11.060 10.614 0.1640 -0.1161 -0.1937 25912TIP3 H234311 11.679 10.913 10.640 0.7069 -0.2441 -0.4547 25913TIP3 OH234312 10.216 4.063 12.739 -0.9794 0.5367 -0.1406 25913TIP3 H134313 10.197 3.994 12.802 -1.7447 1.1238 0.2987 25913TIP3 H234314 10.204 4.022 12.653 -0.1986 -0.1931 0.0863 25914TIP3 OH234315 3.500 6.770 9.854 0.3168 0.6992 -0.0748 25914TIP3 H134316 3.551 6.777 9.935 1.0413 0.9581 -0.5451 25914TIP3 H234317 3.562 6.738 9.789 -0.1544 0.8981 -0.6327 25915TIP3 OH234318 4.967 5.378 1.924 -0.8566 -0.4631 0.6523 25915TIP3 H134319 4.954 5.396 2.017 1.2320 -1.6517 1.2491 25915TIP3 H234320 5.030 5.306 1.922 0.5340 0.6835 -1.7073 25916TIP3 OH234321 8.399 1.499 1.124 -0.1659 0.3643 0.0737 25916TIP3 H134322 8.323 1.460 1.081 -0.7819 2.3958 -0.8213 25916TIP3 H234323 8.390 1.474 1.216 -1.5425 -0.0341 -0.1379 25917TIP3 OH234324 8.102 8.222 0.762 -0.1816 0.2723 0.5884 25917TIP3 H134325 8.057 8.303 0.786 1.8132 1.7714 -0.4691 25917TIP3 H234326 8.122 8.232 0.669 -0.8926 -1.9923 0.1213 25918TIP3 OH234327 1.287 8.535 0.852 0.1013 -0.4093 0.0776 25918TIP3 H134328 1.348 8.464 0.871 -0.8573 -1.5170 -0.8158 25918TIP3 H234329 1.258 8.518 0.762 -0.3837 0.9444 -0.0368 25919TIP3 OH234330 10.886 2.596 0.855 0.0152 -0.1078 -0.0947 25919TIP3 H134331 10.850 2.526 0.909 -1.9569 1.1030 0.2895 25919TIP3 H234332 10.944 2.644 0.914 0.0348 -0.4095 0.1340 25920TIP3 OH234333 4.683 11.344 2.837 0.3918 0.1714 -0.2055 25920TIP3 H134334 4.752 11.356 2.772 0.8332 -3.5697 -0.6695 25920TIP3 H234335 4.730 11.315 2.916 -0.4545 0.1528 0.3017 25921TIP3 OH234336 2.030 7.571 0.271 -0.4814 -0.0445 -0.5275 25921TIP3 H134337 2.068 7.656 0.294 0.4187 -0.1713 -1.4804 25921TIP3 H234338 1.953 7.593 0.217 0.0923 0.1636 -1.2740 25922TIP3 OH234339 10.097 4.363 8.926 -0.0203 -0.3610 -0.2321 25922TIP3 H134340 10.155 4.391 8.855 -0.9969 0.6269 -0.6584 25922TIP3 H234341 10.155 4.352 9.001 1.0498 -1.5173 -1.1783 25923TIP3 OH234342 2.966 11.201 3.657 0.6681 -0.3045 -0.0243 25923TIP3 H134343 2.994 11.291 3.638 1.1000 -0.5079 -0.3859 25923TIP3 H234344 3.046 11.149 3.645 -0.0650 -1.0490 -2.1157 25924TIP3 OH234345 0.114 9.518 9.471 0.5242 0.1080 0.3080 25924TIP3 H134346 0.175 9.498 9.541 1.3370 0.3335 -0.3136 25924TIP3 H234347 0.056 9.442 9.466 0.6120 -0.0121 1.0506 25925TIP3 OH234348 7.250 9.732 1.094 0.3621 0.0171 0.2094 25925TIP3 H134349 7.181 9.665 1.088 -0.7274 0.9904 1.3164 25925TIP3 H234350 7.273 9.750 1.003 -0.0689 -1.0983 -0.1455 25926TIP3 OH234351 10.442 1.493 9.387 0.4772 0.7630 0.2220 25926TIP3 H134352 10.466 1.507 9.478 1.7335 0.7391 -0.0934 25926TIP3 H234353 10.514 1.531 9.336 0.8065 -1.0237 -0.7297 25927TIP3 OH234354 0.255 2.250 2.573 0.2792 -0.2226 -0.3657 25927TIP3 H134355 0.308 2.276 2.649 -0.2498 -1.0637 0.3034 25927TIP3 H234356 0.319 2.226 2.506 0.8576 -3.1782 1.0820 25928TIP3 OH234357 7.444 3.691 10.688 0.2505 -0.0421 0.2212 25928TIP3 H134358 7.349 3.679 10.680 0.2746 0.3791 -0.8879 25928TIP3 H234359 7.454 3.771 10.740 -0.1150 2.3048 -3.0363 25929TIP3 OH234360 7.106 5.416 10.860 -0.1549 0.0647 -0.5939 25929TIP3 H134361 7.155 5.335 10.850 0.5195 0.6722 -2.5408 25929TIP3 H234362 7.053 5.402 10.939 1.0555 -1.6656 -0.0208 25930TIP3 OH234363 0.729 1.694 11.282 -0.0319 -0.0264 -0.1491 25930TIP3 H134364 0.805 1.731 11.326 -0.0590 -0.8981 0.6630 25930TIP3 H234365 0.654 1.740 11.321 -0.0533 -0.7600 0.7322 25931TIP3 OH234366 1.080 0.564 1.176 0.0234 0.6358 -0.5484 25931TIP3 H134367 0.993 0.523 1.177 0.1073 0.4500 -0.6728 25931TIP3 H234368 1.134 0.509 1.233 0.1849 0.4615 -0.8659 25932TIP3 OH234369 8.354 11.167 11.655 -0.6969 -0.0001 0.3216 25932TIP3 H134370 8.334 11.246 11.604 0.7473 -0.4745 -1.0286 25932TIP3 H234371 8.269 11.139 11.689 -1.5237 1.0318 -0.8019 25933TIP3 OH234372 8.781 6.747 2.219 -0.1613 -0.0823 0.3236 25933TIP3 H134373 8.798 6.840 2.206 -1.9323 -0.0400 -3.0229 25933TIP3 H234374 8.735 6.742 2.303 1.8139 1.6954 1.6094 25934TIP3 OH234375 2.960 6.463 0.959 -0.1489 -0.4584 -0.0765 25934TIP3 H134376 3.040 6.515 0.956 -0.4958 0.1005 0.1721 25934TIP3 H234377 2.963 6.418 1.044 -0.4931 0.2102 0.2953 25935TIP3 OH234378 4.343 8.642 12.898 0.2327 -0.0835 0.1426 25935TIP3 H134379 4.254 8.607 12.896 0.4494 -0.7134 1.0915 25935TIP3 H234380 4.399 8.565 12.907 0.8319 0.3584 0.2213 25936TIP3 OH234381 8.779 8.270 8.191 0.6828 0.2043 0.2268 25936TIP3 H134382 8.833 8.192 8.184 -0.8887 -0.8880 -0.2832 25936TIP3 H234383 8.694 8.239 8.224 -0.9318 1.1455 -2.6435 25937TIP3 OH234384 4.628 6.939 1.199 0.0084 -0.9450 -0.0954 25937TIP3 H134385 4.651 6.847 1.183 0.9035 -0.5616 -1.1697 25937TIP3 H234386 4.706 6.976 1.241 -0.0645 -0.5042 -0.3460 25938TIP3 OH234387 0.364 2.356 2.098 0.4362 -0.2822 -0.0380 25938TIP3 H134388 0.431 2.332 2.035 -1.4422 -1.6610 -1.6505 25938TIP3 H234389 0.378 2.298 2.172 -0.4544 -2.4130 -1.4484 25939TIP3 OH234390 8.013 9.204 12.552 -0.1113 -0.3021 0.1594 25939TIP3 H134391 8.086 9.148 12.522 -0.4817 -1.3811 1.1961 25939TIP3 H234392 8.056 9.280 12.591 0.4155 -0.1057 -0.7660 25940TIP3 OH234393 10.685 11.199 4.608 0.3770 -0.6759 0.0635 25940TIP3 H134394 10.703 11.166 4.521 0.5638 0.5547 -0.3782 25940TIP3 H234395 10.601 11.158 4.632 0.5154 -1.3149 -0.5197 25941TIP3 OH234396 5.794 2.308 4.309 -0.3045 0.4094 -0.7400 25941TIP3 H134397 5.706 2.342 4.330 -0.0112 0.7872 -0.0789 25941TIP3 H234398 5.845 2.387 4.289 0.1538 0.2901 -0.0664 25942TIP3 OH234399 4.990 5.950 0.065 0.1290 -0.0328 -0.2514 25942TIP3 H134400 5.079 5.975 0.089 0.4307 1.1073 -2.3769 25942TIP3 H234401 4.966 6.009 -0.006 -0.9737 -2.6405 -2.2041 25943TIP3 OH234402 4.679 0.671 11.742 0.1335 -0.1884 -0.3695 25943TIP3 H134403 4.640 0.667 11.829 -2.4664 -0.6818 -1.4384 25943TIP3 H234404 4.712 0.582 11.726 1.1024 0.0419 0.2819 25944TIP3 OH234405 1.939 4.606 2.683 0.4055 0.1373 -0.1321 25944TIP3 H134406 1.926 4.699 2.703 1.2760 0.4881 -1.1130 25944TIP3 H234407 1.880 4.561 2.744 -0.1288 1.3254 0.2833 25945TIP3 OH234408 10.690 3.796 2.644 -0.3149 0.5099 0.1762 25945TIP3 H134409 10.708 3.856 2.716 0.8058 2.2146 -1.4059 25945TIP3 H234410 10.600 3.767 2.659 -0.4302 1.5541 1.7421 25946TIP3 OH234411 5.354 8.761 9.836 -0.2191 0.1929 0.3273 25946TIP3 H134412 5.442 8.771 9.873 0.0840 -1.4168 0.1289 25946TIP3 H234413 5.334 8.846 9.799 1.3791 0.5238 0.1220 25947TIP3 OH234414 0.671 4.735 10.050 0.3574 -0.5246 -0.3948 25947TIP3 H134415 0.724 4.670 10.004 1.1895 0.4172 -0.8037 25947TIP3 H234416 0.735 4.799 10.082 -0.4218 -0.0464 0.2320 25948TIP3 OH234417 0.122 10.500 1.756 0.8555 -0.0669 0.9392 25948TIP3 H134418 0.216 10.499 1.772 0.9157 1.4296 0.8248 25948TIP3 H234419 0.111 10.562 1.684 -0.2537 0.0646 1.2044 25949TIP3 OH234420 4.665 8.626 1.753 0.6095 -0.2200 0.1059 25949TIP3 H134421 4.739 8.639 1.693 1.6793 1.3311 1.6591 25949TIP3 H234422 4.596 8.588 1.698 1.2219 1.8903 -2.3202 25950TIP3 OH234423 8.185 9.168 9.328 0.0665 0.0168 0.2481 25950TIP3 H134424 8.259 9.111 9.349 0.1232 0.3856 1.0628 25950TIP3 H234425 8.216 9.257 9.349 -0.8223 0.1121 1.2384 25951TIP3 OH234426 1.612 6.709 1.842 0.2910 -0.0023 -0.2562 25951TIP3 H134427 1.594 6.786 1.788 -0.8519 0.4935 0.8015 25951TIP3 H234428 1.543 6.709 1.909 0.3693 -1.8459 -0.1257 25952TIP3 OH234429 2.607 4.026 3.752 -0.5621 0.0537 0.0653 25952TIP3 H134430 2.582 4.104 3.801 3.3103 0.5889 1.5045 25952TIP3 H234431 2.652 4.060 3.675 -1.7387 -0.8327 -1.0659 25953TIP3 OH234432 6.211 11.719 8.444 0.3023 -0.5281 -0.3366 25953TIP3 H134433 6.243 11.794 8.393 -1.1880 0.1092 -0.3951 25953TIP3 H234434 6.263 11.720 8.524 -0.2647 1.1391 0.0635 25954TIP3 OH234435 5.496 8.743 13.180 0.2121 0.2187 -0.0508 25954TIP3 H134436 5.586 8.769 13.196 -0.1623 1.5861 -0.0272 25954TIP3 H234437 5.500 8.688 13.102 1.0418 0.4692 -0.1887 25955TIP3 OH234438 6.346 4.102 0.744 0.0171 0.2597 0.1967 25955TIP3 H134439 6.319 4.184 0.704 -1.5863 0.6143 1.8776 25955TIP3 H234440 6.420 4.125 0.801 -0.1111 0.4519 0.2856 25956TIP3 OH234441 7.126 1.393 0.607 -0.3742 0.7686 -0.2187 25956TIP3 H134442 7.141 1.390 0.702 0.5898 0.6591 -0.3608 25956TIP3 H234443 7.144 1.304 0.577 0.1912 1.0071 -0.6114 25957TIP3 OH234444 6.610 4.280 1.989 0.9348 -0.2144 -0.1055 25957TIP3 H134445 6.550 4.324 1.929 -0.7414 -2.2277 -0.0433 25957TIP3 H234446 6.676 4.239 1.933 -0.6002 -2.0549 -0.6583 25958TIP3 OH234447 2.138 10.841 1.591 -0.3502 0.1001 -0.1868 25958TIP3 H134448 2.140 10.891 1.672 0.7393 0.7269 -0.5776 25958TIP3 H234449 2.065 10.779 1.602 0.8385 -1.0236 1.9723 25959TIP3 OH234450 6.690 1.164 10.642 -0.1962 -0.0957 -0.3916 25959TIP3 H134451 6.598 1.154 10.620 -1.1012 0.7416 2.5835 25959TIP3 H234452 6.710 1.255 10.620 -0.0422 -0.2800 -1.0454 25960TIP3 OH234453 11.790 3.704 13.132 0.0660 -0.1061 -0.0364 25960TIP3 H134454 11.750 3.635 13.080 -1.5643 0.7294 0.0514 25960TIP3 H234455 11.725 3.773 13.135 -0.0202 -0.1579 3.2293 25961TIP3 OH234456 1.396 8.354 8.395 0.6456 -0.5962 0.2625 25961TIP3 H134457 1.339 8.429 8.413 0.9732 -0.0122 -0.9714 25961TIP3 H234458 1.372 8.288 8.460 0.5095 0.6650 1.5160 25962TIP3 OH234459 2.829 11.088 4.426 0.1908 -0.3279 0.0336 25962TIP3 H134460 2.816 11.099 4.332 -1.3588 0.8883 0.3418 25962TIP3 H234461 2.885 11.161 4.451 0.1335 -0.3197 0.1398 25963TIP3 OH234462 10.684 2.486 12.832 -0.3566 -0.4280 0.6581 25963TIP3 H134463 10.603 2.436 12.820 0.3058 -1.1159 -1.6179 25963TIP3 H234464 10.668 2.569 12.788 -0.5336 0.3138 2.0883 25964TIP3 OH234465 5.149 11.235 12.406 0.4628 0.3139 -0.4637 25964TIP3 H134466 5.180 11.314 12.363 -0.0902 0.0537 -1.3550 25964TIP3 H234467 5.119 11.179 12.335 0.5348 -0.5648 0.1811 25965TIP3 OH234468 10.224 11.460 12.149 0.2827 -0.1475 -0.2295 25965TIP3 H134469 10.275 11.478 12.228 -0.8639 -0.8590 0.6991 25965TIP3 H234470 10.143 11.508 12.161 0.7713 1.1790 -1.8177 25966TIP3 OH234471 9.139 11.273 9.371 -0.3820 0.2068 0.2613 25966TIP3 H134472 9.232 11.258 9.351 -0.7556 -3.1972 0.5298 25966TIP3 H234473 9.102 11.308 9.290 0.8906 0.4530 -0.2430 25967TIP3 OH234474 1.053 5.976 3.033 -0.5460 -0.0024 -0.0006 25967TIP3 H134475 0.997 6.042 2.991 0.1553 1.2432 0.9264 25967TIP3 H234476 1.100 5.935 2.960 -0.5319 0.9912 -0.5761 25968TIP3 OH234477 4.005 6.623 11.253 -0.1753 -0.2609 0.3165 25968TIP3 H134478 3.946 6.694 11.280 1.2349 0.6542 1.1361 25968TIP3 H234479 4.088 6.667 11.232 0.3160 -1.5302 -0.5523 25969TIP3 OH234480 5.678 8.851 5.228 -0.1099 0.3387 -0.2945 25969TIP3 H134481 5.678 8.907 5.150 0.2133 1.4433 0.4640 25969TIP3 H234482 5.591 8.863 5.266 0.0062 0.4384 -0.0561 25970TIP3 OH234483 6.506 11.802 11.926 0.2350 0.2860 0.1426 25970TIP3 H134484 6.544 11.744 11.992 0.8198 0.2869 -0.1899 25970TIP3 H234485 6.542 11.771 11.843 -2.8728 -1.7427 -0.6190 25971TIP3 OH234486 5.519 3.531 11.831 0.1571 0.2234 0.6000 25971TIP3 H134487 5.484 3.538 11.920 0.9280 -0.3124 0.9566 25971TIP3 H234488 5.446 3.499 11.779 0.4582 -2.3060 1.6099 25972TIP3 OH234489 9.725 0.345 12.624 -0.4232 -0.2387 0.6974 25972TIP3 H134490 9.751 0.382 12.708 -0.4122 -1.7706 1.4072 25972TIP3 H234491 9.669 0.271 12.647 2.5156 -3.0212 -0.4588 25973TIP3 OH234492 1.210 7.569 10.944 0.2020 0.5274 0.4261 25973TIP3 H134493 1.132 7.617 10.970 1.5030 1.8577 2.1349 25973TIP3 H234494 1.261 7.630 10.892 0.9595 0.3463 0.9292 25974TIP3 OH234495 2.853 9.655 1.102 0.4687 0.4625 -0.4056 25974TIP3 H134496 2.856 9.730 1.163 0.4383 0.7495 -0.7560 25974TIP3 H234497 2.941 9.618 1.105 0.3708 0.2592 0.0840 25975TIP3 OH234498 11.289 2.677 12.405 -0.0446 -0.5028 -0.4688 25975TIP3 H134499 11.266 2.593 12.443 -1.3840 0.1290 0.1723 25975TIP3 H234500 11.263 2.742 12.471 3.7624 0.3431 0.4642 25976TIP3 OH234501 7.511 1.883 5.133 0.2333 -0.4427 0.1426 25976TIP3 H134502 7.518 1.796 5.172 -1.0672 -0.5711 0.1527 25976TIP3 H234503 7.448 1.872 5.062 0.8342 0.2850 -0.5249 25977TIP3 OH234504 10.140 6.654 7.978 0.0102 0.0120 -0.3658 25977TIP3 H134505 10.111 6.665 7.887 2.0409 1.1950 -0.9211 25977TIP3 H234506 10.232 6.678 7.977 -0.2811 1.5610 2.3291 25978TIP3 OH234507 2.050 8.761 3.411 -0.5854 -0.0790 0.1002 25978TIP3 H134508 2.085 8.771 3.499 0.3745 0.7579 -0.3482 25978TIP3 H234509 1.975 8.820 3.408 -0.8498 -0.3872 0.4548 25979TIP3 OH234510 6.109 9.631 4.385 0.3195 0.0011 -0.3017 25979TIP3 H134511 6.081 9.678 4.464 -1.4313 -0.8683 -0.3600 25979TIP3 H234512 6.112 9.699 4.317 0.3622 0.4923 0.1875 25980TIP3 OH234513 10.804 0.528 10.467 0.1112 -0.0990 0.2598 25980TIP3 H134514 10.869 0.458 10.466 -0.2674 -0.4602 0.5919 25980TIP3 H234515 10.839 0.592 10.529 -0.0374 -0.4809 0.7462 25981TIP3 OH234516 7.432 7.278 2.073 0.2881 -0.0605 0.5856 25981TIP3 H134517 7.490 7.203 2.076 -0.2570 -0.5053 0.2836 25981TIP3 H234518 7.350 7.244 2.036 -0.3386 0.4375 1.4794 25982TIP3 OH234519 8.666 2.918 11.287 0.4559 0.6388 0.0215 25982TIP3 H134520 8.662 2.867 11.207 1.4297 2.5486 -1.3093 25982TIP3 H234521 8.603 2.989 11.274 1.5561 1.7196 0.3640 25983TIP3 OH234522 0.408 3.752 4.051 -0.4564 -1.1589 0.2379 25983TIP3 H134523 0.436 3.664 4.077 1.5818 -0.7951 -0.4971 25983TIP3 H234524 0.390 3.745 3.957 -0.1961 -0.7766 0.1578 25984TIP3 OH234525 10.360 8.195 1.189 0.5715 -0.0562 -0.7218 25984TIP3 H134526 10.293 8.127 1.177 -0.9206 1.4049 -1.1114 25984TIP3 H234527 10.369 8.203 1.284 -1.7866 1.4914 -0.5502 25985TIP3 OH234528 9.991 5.909 12.386 0.3501 0.0613 -0.1647 25985TIP3 H134529 10.000 5.970 12.459 -1.9245 0.4606 -0.1466 25985TIP3 H234530 9.968 5.826 12.427 -1.3070 0.3735 -0.3679 25986TIP3 OH234531 4.952 4.154 9.658 -0.8034 -1.0031 -0.1803 25986TIP3 H134532 4.965 4.162 9.752 -0.3857 0.9336 -0.3767 25986TIP3 H234533 4.987 4.067 9.637 1.1589 -0.5922 1.1165 25987TIP3 OH234534 2.850 0.967 11.401 0.1029 -0.2377 0.1567 25987TIP3 H134535 2.790 0.927 11.339 0.5982 -0.6555 -0.0625 25987TIP3 H234536 2.873 1.051 11.361 1.5078 -1.1029 -0.9326 25988TIP3 OH234537 9.357 10.770 11.716 -0.3688 -0.0140 0.1769 25988TIP3 H134538 9.335 10.758 11.809 0.0698 -0.1078 0.2732 25988TIP3 H234539 9.295 10.834 11.685 -0.1391 0.4682 0.6912 25989TIP3 OH234540 2.606 0.095 3.114 0.0101 0.1268 -0.8358 25989TIP3 H134541 2.571 0.083 3.202 1.7426 0.1691 -0.1089 25989TIP3 H234542 2.531 0.080 3.056 -1.2874 0.6219 0.6477 25990TIP3 OH234543 1.225 1.967 0.457 0.0905 0.5156 0.0653 25990TIP3 H134544 1.308 1.989 0.415 -0.4751 0.8457 -0.9342 25990TIP3 H234545 1.204 1.880 0.423 -0.5833 0.9649 -0.7000 25991TIP3 OH234546 1.707 4.180 12.482 0.0176 0.2695 -0.2613 25991TIP3 H134547 1.779 4.207 12.539 0.6627 0.1235 -0.9821 25991TIP3 H234548 1.751 4.144 12.405 -0.8370 0.7517 -0.9838 25992TIP3 OH234549 5.354 1.244 2.914 -0.1007 -0.8674 0.1791 25992TIP3 H134550 5.390 1.307 2.976 1.0041 0.3132 -1.5728 25992TIP3 H234551 5.405 1.164 2.929 0.2930 -0.5364 0.6461 25993TIP3 OH234552 2.496 7.723 1.545 0.2393 0.1984 -0.1011 25993TIP3 H134553 2.453 7.650 1.591 0.7285 -1.7872 -2.5651 25993TIP3 H234554 2.433 7.749 1.478 1.2792 -0.1479 -1.2608 25994TIP3 OH234555 9.389 0.550 8.924 0.1683 0.0167 0.3390 25994TIP3 H134556 9.416 0.509 8.842 -1.0983 0.6273 -0.4160 25994TIP3 H234557 9.358 0.637 8.899 0.5561 0.5423 1.5934 25995TIP3 OH234558 7.653 1.315 10.746 -0.7338 -0.4196 0.4673 25995TIP3 H134559 7.589 1.329 10.816 -0.3657 0.9436 0.5576 25995TIP3 H234560 7.731 1.283 10.791 -0.4688 0.5393 0.7121 25996TIP3 OH234561 8.371 7.731 8.582 -0.1338 -0.8975 -0.4148 25996TIP3 H134562 8.340 7.776 8.503 3.0726 3.1206 0.3324 25996TIP3 H234563 8.300 7.744 8.646 -0.8952 -0.3099 -1.3487 25997TIP3 OH234564 8.783 6.595 2.005 -0.5037 -0.5515 0.4171 25997TIP3 H134565 8.753 6.508 2.033 -1.8019 -0.2136 0.1641 25997TIP3 H234566 8.756 6.653 2.076 -0.3585 -0.2429 0.2184 25998TIP3 OH234567 5.918 6.267 12.730 -0.3161 -0.3789 0.0100 25998TIP3 H134568 5.972 6.254 12.809 -0.4162 0.5212 0.2391 25998TIP3 H234569 5.980 6.293 12.663 -0.4905 1.0259 0.3691 25999TIP3 OH234570 3.771 9.079 4.277 0.2515 -0.6399 -0.3430 25999TIP3 H134571 3.820 9.067 4.358 1.4834 0.7712 -0.8272 25999TIP3 H234572 3.814 9.021 4.214 1.1068 0.3102 -0.6664 26000TIP3 OH234573 7.132 7.700 12.360 0.3508 0.4788 -0.3251 26000TIP3 H134574 7.169 7.760 12.425 -0.9338 -0.3068 1.1968 26000TIP3 H234575 7.179 7.720 12.279 1.3948 2.0922 0.6327 26001TIP3 OH234576 3.074 0.331 9.219 -0.6254 0.0568 -0.2466 26001TIP3 H134577 3.156 0.292 9.188 -0.5005 0.6947 -0.7501 26001TIP3 H234578 3.046 0.274 9.291 0.7523 0.3471 0.5661 26002TIP3 OH234579 11.401 11.125 1.148 -0.2232 0.0998 0.0095 26002TIP3 H134580 11.435 11.077 1.072 -0.8461 -0.2591 -0.0552 26002TIP3 H234581 11.358 11.202 1.111 0.5576 0.5829 0.0952 26003TIP3 OH234582 7.246 11.090 13.006 0.2194 -0.3116 -0.8420 26003TIP3 H134583 7.258 11.094 13.101 -3.5787 1.2002 -0.2284 26003TIP3 H234584 7.222 10.998 12.989 -0.8645 -0.2198 0.0362 26004TIP3 OH234585 2.530 5.784 5.247 -0.0242 0.1101 0.6339 26004TIP3 H134586 2.472 5.745 5.312 0.0496 1.4024 1.5255 26004TIP3 H234587 2.600 5.721 5.235 -1.5001 -1.4200 -0.3505 26005TIP3 OH234588 4.078 11.694 1.977 -0.1527 0.2551 -0.6181 26005TIP3 H134589 3.986 11.678 1.955 -0.4498 -1.1085 1.3418 26005TIP3 H234590 4.074 11.757 2.049 0.3085 -1.0088 0.5593 26006TIP3 OH234591 7.108 5.446 12.042 -0.0423 -0.1201 -0.1725 26006TIP3 H134592 7.029 5.407 12.005 0.1022 0.1061 -0.7267 26006TIP3 H234593 7.084 5.537 12.062 -0.2430 -0.3501 0.6902 26007TIP3 OH234594 11.670 6.567 3.685 0.0513 0.3984 -0.8167 26007TIP3 H134595 11.674 6.496 3.621 -0.8298 -0.3289 -0.0970 26007TIP3 H234596 11.724 6.536 3.758 -0.4066 0.4183 -0.4637 26008TIP3 OH234597 7.548 2.184 4.058 0.6731 0.0817 -0.9112 26008TIP3 H134598 7.625 2.189 4.002 -0.1159 0.6943 -1.9841 26008TIP3 H234599 7.497 2.112 4.023 0.8219 -0.4342 -0.0974 26009TIP3 OH234600 1.849 9.366 12.796 -0.6447 -0.8030 -0.1810 26009TIP3 H134601 1.854 9.451 12.751 -1.0336 0.1142 1.3956 26009TIP3 H234602 1.788 9.382 12.868 0.4357 -1.9828 1.0483 26010TIP3 OH234603 10.531 8.904 0.028 0.4613 0.5937 0.2801 26010TIP3 H134604 10.524 8.994 -0.003 0.8646 0.9081 1.0636 26010TIP3 H234605 10.625 8.891 0.040 0.4667 -0.1774 -0.5122 26011TIP3 OH234606 7.709 10.382 9.548 0.4222 1.1416 -0.2852 26011TIP3 H134607 7.693 10.327 9.625 -1.4293 0.5123 -1.0518 26011TIP3 H234608 7.783 10.340 9.503 -0.7625 -0.6189 -0.6979 26012TIP3 OH234609 1.567 3.612 1.093 -0.5821 -0.2747 0.2834 26012TIP3 H134610 1.546 3.701 1.119 0.8073 0.6513 -1.5503 26012TIP3 H234611 1.537 3.605 1.003 -2.6292 -2.4226 1.0213 26013TIP3 OH234612 2.630 8.142 3.524 0.3187 0.0410 0.0145 26013TIP3 H134613 2.666 8.054 3.517 -0.0570 -0.1655 0.6146 26013TIP3 H234614 2.693 8.198 3.478 -0.5140 -0.8173 -2.2951 26014TIP3 OH234615 2.956 4.051 11.905 -0.0796 -0.1111 -0.6195 26014TIP3 H134616 2.929 4.037 11.814 -1.7030 -0.6171 -0.0917 26014TIP3 H234617 3.005 4.133 11.902 -0.6067 0.1978 -1.8642 26015TIP3 OH234618 1.894 2.426 3.645 0.1090 -0.3691 -0.4370 26015TIP3 H134619 1.943 2.391 3.719 -0.7783 1.8834 1.3511 26015TIP3 H234620 1.955 2.487 3.603 -0.6058 1.5340 1.0802 26016TIP3 OH234621 3.597 8.176 3.473 -0.3906 0.7631 -0.7179 26016TIP3 H134622 3.676 8.213 3.435 2.1198 -2.4160 0.8710 26016TIP3 H234623 3.584 8.224 3.555 -0.2411 1.4375 -1.0868 26017TIP3 OH234624 11.363 5.236 10.522 -0.2101 0.6191 0.3245 26017TIP3 H134625 11.320 5.185 10.590 -0.2064 -1.1771 -0.9478 26017TIP3 H234626 11.447 5.261 10.560 -0.7500 0.8092 1.4259 26018TIP3 OH234627 3.554 8.642 1.524 0.2111 -0.0350 0.1612 26018TIP3 H134628 3.579 8.578 1.591 1.3014 0.5509 0.3426 26018TIP3 H234629 3.591 8.608 1.443 1.2789 0.6172 0.3542 26019TIP3 OH234630 1.933 0.722 13.000 -0.2626 0.0507 0.2904 26019TIP3 H134631 1.849 0.683 13.024 0.0079 0.0463 1.2785 26019TIP3 H234632 1.917 0.817 13.005 -0.8427 0.1125 -1.8385 26020TIP3 OH234633 3.209 6.429 10.245 -0.0294 0.6820 0.2589 26020TIP3 H134634 3.172 6.469 10.166 -2.3028 -0.1928 0.8232 26020TIP3 H234635 3.187 6.490 10.315 -1.9319 -0.6097 0.8439 26021TIP3 OH234636 7.578 9.205 1.512 -0.1869 -0.1603 0.0734 26021TIP3 H134637 7.648 9.221 1.449 -0.1441 1.5030 0.4960 26021TIP3 H234638 7.497 9.213 1.462 -0.1713 1.6263 0.2654 26022TIP3 OH234639 3.244 3.383 2.035 -0.0790 -0.6250 -0.2952 26022TIP3 H134640 3.310 3.364 1.968 -0.0286 1.5598 -0.9756 26022TIP3 H234641 3.270 3.331 2.111 2.0479 -0.3362 -0.7656 26023TIP3 OH234642 8.167 11.508 1.078 -0.5531 0.6301 0.3163 26023TIP3 H134643 8.255 11.531 1.109 -1.3110 2.3017 1.4084 26023TIP3 H234644 8.118 11.590 1.085 -2.1714 -0.2448 -0.3849 26024TIP3 OH234645 0.716 4.707 0.078 -0.5558 0.1128 -1.2781 26024TIP3 H134646 0.759 4.623 0.067 1.1947 0.6588 0.7078 26024TIP3 H234647 0.770 4.769 0.029 0.2807 0.6116 0.2225 26025TIP3 OH234648 10.848 2.370 0.375 0.2802 0.2378 0.1184 26025TIP3 H134649 10.759 2.405 0.380 0.2358 -0.0768 2.3698 26025TIP3 H234650 10.903 2.434 0.419 1.2317 0.4709 -1.3280 26026TIP3 OH234651 10.241 2.882 2.369 -0.0039 0.2028 -0.3232 26026TIP3 H134652 10.215 2.971 2.346 1.8693 1.1466 0.8948 26026TIP3 H234653 10.318 2.864 2.315 0.4357 -0.1307 0.3856 26027TIP3 OH234654 5.816 2.204 11.036 0.6397 -0.4436 0.1682 26027TIP3 H134655 5.838 2.218 11.128 0.1868 -2.5360 0.6466 26027TIP3 H234656 5.721 2.193 11.035 0.3596 1.5628 -0.8859 26028TIP3 OH234657 11.810 4.197 0.944 -0.3438 -0.1343 0.5721 26028TIP3 H134658 11.723 4.162 0.962 1.2080 -4.0596 1.5276 26028TIP3 H234659 11.862 4.172 1.021 1.7076 1.8641 -0.0619 26029TIP3 OH234660 6.688 6.695 2.449 0.4802 -0.1025 0.7148 26029TIP3 H134661 6.676 6.633 2.377 -2.7089 -1.7075 2.4061 26029TIP3 H234662 6.667 6.781 2.411 -0.6364 -0.8437 -0.4150 26030TIP3 OH234663 1.024 8.484 2.136 -0.2447 -0.0221 0.5048 26030TIP3 H134664 0.940 8.476 2.181 0.2564 -0.8934 1.3130 26030TIP3 H234665 1.067 8.559 2.179 -0.7401 0.6543 -0.1536 26031TIP3 OH234666 11.084 0.053 0.519 -0.3345 -0.0643 -0.1727 26031TIP3 H134667 11.119 0.068 0.431 -0.2388 -3.0685 -0.7661 26031TIP3 H234668 11.159 0.024 0.570 -0.7343 -0.1469 0.3688 26032TIP3 OH234669 8.617 4.484 2.484 -0.1126 0.4329 -0.3916 26032TIP3 H134670 8.606 4.411 2.545 -0.1699 0.5940 -0.2106 26032TIP3 H234671 8.608 4.444 2.397 0.6688 0.0805 -0.3222 26033TIP3 OH234672 10.595 1.655 3.360 -0.3914 0.1328 0.1624 26033TIP3 H134673 10.570 1.647 3.268 0.5387 0.6952 -0.1538 26033TIP3 H234674 10.553 1.736 3.389 -2.4248 -1.0940 0.8544 26034TIP3 OH234675 0.630 1.435 0.921 -0.2826 0.3377 0.0606 26034TIP3 H134676 0.574 1.512 0.916 -0.0066 0.5397 0.0122 26034TIP3 H234677 0.685 1.441 0.843 0.2825 0.5187 0.4672 26035TIP3 OH234678 8.829 2.687 10.815 0.2451 0.3771 -0.7477 26035TIP3 H134679 8.825 2.651 10.727 -0.2518 0.4079 -0.7425 26035TIP3 H234680 8.914 2.660 10.849 0.3491 0.1900 -1.1589 26036TIP3 OH234681 6.246 2.915 0.623 -0.2637 -0.1922 -0.3147 26036TIP3 H134682 6.297 2.951 0.697 0.8642 -1.2099 -0.5689 26036TIP3 H234683 6.179 2.981 0.606 0.2385 0.6406 0.8171 26037TIP3 OH234684 2.095 5.588 2.453 -0.6628 -0.0932 -0.3384 26037TIP3 H134685 2.105 5.493 2.460 2.1563 0.0916 -0.6505 26037TIP3 H234686 2.128 5.609 2.366 -1.8858 1.1526 -0.5357 26038TIP3 OH234687 3.383 5.827 2.062 -0.1120 -0.3933 -0.3383 26038TIP3 H134688 3.369 5.748 2.009 1.1505 -0.5473 -0.4803 26038TIP3 H234689 3.414 5.793 2.146 1.6395 -0.0393 -0.8031 26039TIP3 OH234690 7.060 9.006 0.378 -0.3962 -0.7818 0.0910 26039TIP3 H134691 7.149 8.973 0.370 -0.1601 -0.9904 2.7551 26039TIP3 H234692 7.021 8.956 0.450 -2.1555 0.3437 0.0077 26040TIP3 OH234693 3.780 1.941 8.910 0.4796 -0.2565 0.0928 26040TIP3 H134694 3.733 1.869 8.869 0.0679 0.3278 -0.4752 26040TIP3 H234695 3.848 1.965 8.846 -0.7545 1.2727 -0.7122 26041TIP3 OH234696 8.906 11.016 9.713 -0.0925 -0.1917 -0.3358 26041TIP3 H134697 8.856 11.001 9.633 -0.8474 -3.0911 0.5420 26041TIP3 H234698 8.996 11.031 9.683 -0.7366 1.0733 -1.7652 26042TIP3 OH234699 7.087 10.022 10.024 0.8558 -0.3045 -0.2114 26042TIP3 H134700 7.181 10.003 10.023 1.1530 1.0576 -1.7434 26042TIP3 H234701 7.072 10.062 10.110 2.2499 1.9094 -0.9128 26043TIP3 OH234702 0.314 11.476 10.171 0.3480 0.7228 -0.5196 26043TIP3 H134703 0.405 11.482 10.200 -0.0463 -1.8984 1.6717 26043TIP3 H234704 0.304 11.546 10.107 3.9699 0.9308 -1.0396 26044TIP3 OH234705 3.519 4.661 12.785 0.1128 -0.4274 0.4506 26044TIP3 H134706 3.489 4.736 12.734 1.2633 -0.8523 -0.8956 26044TIP3 H234707 3.478 4.585 12.743 -1.6883 -0.5491 2.2836 26045TIP3 OH234708 8.114 3.750 2.770 -0.1283 0.0678 -0.2140 26045TIP3 H134709 8.036 3.763 2.824 -0.5718 -0.8064 -0.6224 26045TIP3 H234710 8.119 3.829 2.716 -0.3082 0.4554 0.3276 26046TIP3 OH234711 6.489 7.481 12.273 0.4912 0.2712 -0.6120 26046TIP3 H134712 6.571 7.510 12.233 -0.2672 0.3601 -2.1887 26046TIP3 H234713 6.496 7.386 12.276 0.8447 0.3061 -0.2948 26047TIP3 OH234714 3.989 6.095 0.603 0.2361 0.2304 0.2061 26047TIP3 H134715 4.033 6.012 0.583 1.0194 0.7980 -0.5026 26047TIP3 H234716 4.005 6.110 0.696 1.6594 0.4800 -0.0584 26048TIP3 OH234717 2.842 4.990 0.385 0.6535 0.0709 -0.5393 26048TIP3 H134718 2.753 5.012 0.357 0.0026 0.0264 1.3467 26048TIP3 H234719 2.866 5.059 0.446 1.7067 -0.2245 -0.5935 26049TIP3 OH234720 10.037 8.032 2.780 -0.2094 -0.1523 -0.2949 26049TIP3 H134721 10.050 8.011 2.688 0.8708 1.6833 -0.6155 26049TIP3 H234722 9.960 8.089 2.781 -0.8048 -0.9385 0.0858 26050TIP3 OH234723 1.165 0.218 10.264 -0.4445 0.0562 0.1394 26050TIP3 H134724 1.251 0.246 10.233 -0.9825 -0.7893 -2.3678 26050TIP3 H234725 1.183 0.151 10.330 0.9088 -1.7854 -1.9594 26051TIP3 OH234726 8.748 1.570 3.468 0.0909 -0.1889 0.1165 26051TIP3 H134727 8.820 1.613 3.423 -1.1727 -0.5733 -2.4342 26051TIP3 H234728 8.676 1.633 3.465 -0.6886 -1.0728 -0.4619 26052TIP3 OH234729 6.438 9.832 12.246 0.3613 0.7545 -0.3617 26052TIP3 H134730 6.366 9.825 12.309 0.0158 -0.0378 -0.8297 26052TIP3 H234731 6.426 9.918 12.206 -0.3507 0.6241 -0.4481 26053TIP3 OH234732 3.005 11.720 9.821 -0.3584 -0.4738 0.1437 26053TIP3 H134733 3.082 11.703 9.875 -0.3156 -0.1611 0.1832 26053TIP3 H234734 3.041 11.748 9.737 -0.4206 -1.2358 -0.1497 26054TIP3 OH234735 2.738 6.413 11.498 0.1440 0.5745 0.6890 26054TIP3 H134736 2.736 6.448 11.588 1.3835 0.5467 0.7498 26054TIP3 H234737 2.744 6.318 11.510 -3.1256 0.2443 0.5234 26055TIP3 OH234738 3.631 6.897 8.784 -0.0154 0.5391 -0.3805 26055TIP3 H134739 3.546 6.911 8.744 0.4603 -0.4672 -1.8359 26055TIP3 H234740 3.633 6.804 8.806 0.9186 0.4067 -0.9500 26056TIP3 OH234741 7.125 5.621 9.542 0.3855 -0.3246 -0.1236 26056TIP3 H134742 7.091 5.551 9.486 -0.4613 0.1924 -0.2756 26056TIP3 H234743 7.199 5.657 9.492 0.5033 -0.7809 -0.2775 26057TIP3 OH234744 4.716 11.650 10.881 0.0138 0.7456 0.5927 26057TIP3 H134745 4.659 11.674 10.808 0.5415 -0.9845 -0.4354 26057TIP3 H234746 4.782 11.592 10.843 -0.4029 -1.2208 2.6357 26058TIP3 OH234747 2.941 8.760 4.355 0.2141 -0.4832 -0.1998 26058TIP3 H134748 2.976 8.707 4.426 3.0189 -0.4343 -1.4140 26058TIP3 H234749 2.999 8.836 4.351 -1.0463 0.4722 -1.3127 26059TIP3 OH234750 2.910 7.721 10.640 0.5888 0.8002 0.1068 26059TIP3 H134751 2.911 7.625 10.633 -1.0843 0.7776 -0.1900 26059TIP3 H234752 2.840 7.740 10.702 -0.3425 1.8731 -1.2037 26060TIP3 OH234753 6.360 7.485 1.511 0.3896 -0.3636 -0.3170 26060TIP3 H134754 6.399 7.458 1.428 1.6405 1.0589 -0.2474 26060TIP3 H234755 6.412 7.440 1.578 -0.0528 -0.8286 -0.2840 26061TIP3 OH234756 8.711 5.444 0.786 -0.0184 -0.3437 -0.6740 26061TIP3 H134757 8.622 5.476 0.798 -0.1346 -0.5641 -0.9691 26061TIP3 H234758 8.754 5.461 0.871 -1.3240 -3.4843 0.7609 26062TIP3 OH234759 2.593 2.784 10.125 -0.4680 0.0826 0.2951 26062TIP3 H134760 2.554 2.779 10.212 -2.5245 3.2587 -0.2993 26062TIP3 H234761 2.528 2.745 10.067 -0.6118 0.9761 -0.1602 26063TIP3 OH234762 0.225 8.899 11.911 -0.1409 -0.4904 0.6905 26063TIP3 H134763 0.207 8.983 11.952 -0.4804 0.3400 -1.0759 26063TIP3 H234764 0.317 8.903 11.885 -0.7919 0.5035 -1.7973 26064TIP3 OH234765 8.049 4.017 3.624 0.0534 0.2079 -0.2771 26064TIP3 H134766 8.063 3.956 3.696 -2.2530 -0.0417 0.0345 26064TIP3 H234767 8.043 3.962 3.546 -0.2874 0.2010 -0.2467 26065TIP3 OH234768 11.140 8.396 3.506 0.4124 0.6811 -0.0238 26065TIP3 H134769 11.170 8.464 3.568 0.3450 -0.1024 0.8896 26065TIP3 H234770 11.057 8.365 3.544 0.7003 -0.2660 -0.1508 26066TIP3 OH234771 9.493 3.850 11.735 0.4832 -0.2652 0.0362 26066TIP3 H134772 9.410 3.865 11.779 -0.2786 1.8000 -1.9190 26066TIP3 H234773 9.535 3.936 11.733 0.6961 -0.3411 -2.6837 26067TIP3 OH234774 8.395 11.726 0.884 0.0039 0.3024 0.1589 26067TIP3 H134775 8.337 11.654 0.862 0.7757 -1.6574 3.6516 26067TIP3 H234776 8.456 11.732 0.811 1.1267 -4.0603 0.4745 26068TIP3 OH234777 8.268 0.055 13.033 -0.3783 -0.3764 0.0239 26068TIP3 H134778 8.222 -0.016 12.987 -0.2776 -0.6801 0.3921 26068TIP3 H234779 8.233 0.053 13.122 0.6786 -0.9026 0.4344 26069TIP3 OH234780 8.717 0.544 3.164 -0.4159 -0.2315 -0.0694 26069TIP3 H134781 8.710 0.449 3.166 2.3465 -0.5195 -0.4639 26069TIP3 H234782 8.683 0.572 3.249 -1.4291 -1.5200 -0.0121 26070TIP3 OH234783 1.873 3.415 9.652 -0.1873 -0.0471 0.1608 26070TIP3 H134784 1.805 3.409 9.719 -1.6876 0.2274 -1.2884 26070TIP3 H234785 1.887 3.510 9.641 -0.2362 -0.0828 -0.2040 26071TIP3 OH234786 9.174 10.241 3.531 0.4568 -0.3819 -0.8145 26071TIP3 H134787 9.093 10.210 3.491 -0.7092 2.4027 -0.8679 26071TIP3 H234788 9.230 10.263 3.456 -0.3890 1.5261 -0.9627 26072TIP3 OH234789 11.475 6.320 11.216 -0.0909 0.0646 -0.4700 26072TIP3 H134790 11.491 6.372 11.294 1.0288 0.2518 -0.8085 26072TIP3 H234791 11.533 6.244 11.225 -0.8759 -0.5527 -0.5250 26073TIP3 OH234792 4.620 3.245 3.950 0.6409 0.7670 0.5654 26073TIP3 H134793 4.646 3.305 3.880 2.8738 -0.6675 0.0530 26073TIP3 H234794 4.675 3.270 4.024 -0.2085 0.9147 1.1623 26074TIP3 OH234795 10.688 9.030 3.785 -0.0003 -0.1870 -1.0094 26074TIP3 H134796 10.750 8.988 3.726 2.0507 1.1035 0.1154 26074TIP3 H234797 10.641 9.093 3.730 1.8266 0.9559 -1.3470 26075TIP3 OH234798 6.740 2.440 2.492 0.4514 -0.1788 -0.5544 26075TIP3 H134799 6.651 2.458 2.462 0.4707 -0.8779 -1.0544 26075TIP3 H234800 6.757 2.508 2.557 -0.3533 0.1156 -0.6338 26076TIP3 OH234801 7.644 10.373 2.181 -0.4309 -0.5979 0.1442 26076TIP3 H134802 7.557 10.366 2.221 -0.7295 -2.9488 -0.7590 26076TIP3 H234803 7.668 10.465 2.192 -1.8178 -0.4610 2.8651 26077TIP3 OH234804 10.802 1.567 1.937 -0.3482 -0.8150 -0.2747 26077TIP3 H134805 10.819 1.631 2.005 0.9784 -0.6716 -0.7193 26077TIP3 H234806 10.711 1.539 1.952 -0.0488 -0.8666 1.5880 26078TIP3 OH234807 0.888 9.233 2.714 -0.1013 -0.0315 -0.3221 26078TIP3 H134808 0.857 9.267 2.631 0.5749 0.4537 -0.3848 26078TIP3 H234809 0.821 9.259 2.777 -1.0222 -1.0983 -0.8286 26079TIP3 OH234810 4.158 6.439 3.683 -0.3747 0.7795 -0.0249 26079TIP3 H134811 4.116 6.491 3.752 -0.1208 0.2702 0.5304 26079TIP3 H234812 4.231 6.395 3.728 -0.6246 -0.0981 -0.4568 26080TIP3 OH234813 10.940 4.224 9.272 0.3837 0.2161 0.0970 26080TIP3 H134814 11.003 4.172 9.223 -0.9934 -1.9680 0.5243 26080TIP3 H234815 10.895 4.276 9.205 2.2175 1.4492 -0.2640 26081TIP3 OH234816 1.864 4.448 12.429 -0.1891 0.1467 0.7719 26081TIP3 H134817 1.795 4.463 12.494 0.5245 1.4171 1.2645 26081TIP3 H234818 1.942 4.489 12.466 1.1702 -2.1931 0.7535 26082TIP3 OH234819 2.691 0.631 2.740 -0.0319 -0.8031 -0.2693 26082TIP3 H134820 2.609 0.675 2.764 0.3975 -0.0577 -0.1280 26082TIP3 H234821 2.751 0.652 2.812 0.4697 -0.7997 -0.6853 26083TIP3 OH234822 9.434 9.538 3.791 0.2315 0.6316 -0.4940 26083TIP3 H134823 9.348 9.497 3.797 0.7895 -0.3861 3.5462 26083TIP3 H234824 9.418 9.631 3.803 -0.3676 0.6044 -1.0262 26084TIP3 OH234825 2.556 0.698 0.597 -0.1644 0.0850 -0.0177 26084TIP3 H134826 2.587 0.708 0.688 -0.1102 -1.0161 0.0986 26084TIP3 H234827 2.508 0.779 0.580 1.8469 1.4101 0.1532 26085TIP3 OH234828 7.055 2.096 4.184 -0.6067 -0.2460 -0.5431 26085TIP3 H134829 7.101 2.059 4.260 -0.6069 -0.3831 -0.6099 26085TIP3 H234830 6.962 2.087 4.206 -0.5994 0.1496 -0.3517 26086TIP3 OH234831 1.525 4.373 9.387 0.4031 -0.1892 0.8696 26086TIP3 H134832 1.479 4.456 9.372 -1.8863 -1.1822 1.8947 26086TIP3 H234833 1.617 4.393 9.370 -0.3849 1.8571 -1.6131 26087TIP3 OH234834 2.792 0.284 11.276 0.4258 0.3552 -0.1013 26087TIP3 H134835 2.703 0.248 11.272 1.6073 -2.7245 -2.1302 26087TIP3 H234836 2.821 0.264 11.365 -0.7312 1.0235 0.4560 26088TIP3 OH234837 7.648 9.208 10.424 -0.0879 -0.2546 -0.2302 26088TIP3 H134838 7.579 9.236 10.364 -1.3243 -0.8112 0.8578 26088TIP3 H234839 7.668 9.285 10.476 -2.5448 -0.9047 1.8765 26089TIP3 OH234840 11.228 11.642 13.008 0.0261 -0.3081 0.1943 26089TIP3 H134841 11.301 11.703 12.999 -0.2404 -0.1253 -0.9132 26089TIP3 H234842 11.176 11.676 13.081 1.4248 -0.8620 1.4980 26090TIP3 OH234843 10.392 5.968 10.943 -0.3302 -0.2947 -0.3946 26090TIP3 H134844 10.412 6.027 11.016 1.5207 -2.2417 0.7915 26090TIP3 H234845 10.357 6.026 10.875 1.0044 2.1272 0.8184 26091TIP3 OH234846 0.378 0.474 11.743 0.4085 0.3092 0.5353 26091TIP3 H134847 0.458 0.424 11.727 0.1216 0.0564 -0.1688 26091TIP3 H234848 0.395 0.524 11.823 1.0940 -0.0978 0.6441 26092TIP3 OH234849 10.020 0.120 8.961 -0.8592 0.0235 -0.4710 26092TIP3 H134850 9.981 0.062 9.027 -3.3390 2.1476 0.0526 26092TIP3 H234851 10.005 0.074 8.878 -0.7005 -1.1275 0.1096 26093TIP3 OH234852 0.436 7.045 0.811 0.3976 -0.0482 0.0442 26093TIP3 H134853 0.452 7.012 0.900 0.3975 1.7180 0.7377 26093TIP3 H234854 0.499 6.998 0.757 0.9678 -0.5601 1.1091 26094TIP3 OH234855 11.096 1.533 0.318 0.5912 -0.4287 0.2135 26094TIP3 H134856 11.051 1.600 0.266 1.0909 0.6913 1.1839 26094TIP3 H234857 11.026 1.492 0.369 0.3656 -0.1409 0.1413 26095TIP3 OH234858 2.088 9.101 9.809 0.1740 -0.2188 -0.5762 26095TIP3 H134859 2.162 9.107 9.748 -0.2241 -0.0052 -1.0433 26095TIP3 H234860 2.061 9.192 9.822 0.5661 -0.2202 0.3118 26096TIP3 OH234861 5.437 7.602 9.516 0.0252 0.1926 -0.5601 26096TIP3 H134862 5.345 7.578 9.521 0.2394 -0.5846 -0.3008 26096TIP3 H234863 5.464 7.614 9.607 0.6402 -1.4020 -0.4948 26097TIP3 OH234864 1.980 3.587 4.605 -0.2091 -0.1631 -0.3074 26097TIP3 H134865 1.920 3.513 4.595 1.4736 -1.8014 0.9486 26097TIP3 H234866 1.936 3.645 4.668 -0.8304 -0.9423 -0.0091 26098TIP3 OH234867 4.213 2.574 4.903 0.2452 0.4713 0.0967 26098TIP3 H134868 4.289 2.520 4.878 0.2292 -0.0388 1.0843 26098TIP3 H234869 4.217 2.649 4.844 1.9576 0.8341 0.6016 26099TIP3 OH234870 0.955 7.792 4.496 0.0831 0.2179 0.1518 26099TIP3 H134871 0.927 7.703 4.477 -0.4718 0.4468 -0.1381 26099TIP3 H234872 0.879 7.833 4.538 -0.8722 1.5082 -2.6136 26100TIP3 OH234873 8.858 6.368 7.823 0.4583 -0.0247 0.2192 26100TIP3 H134874 8.824 6.329 7.904 1.7109 1.5763 1.6124 26100TIP3 H234875 8.875 6.293 7.766 -1.4778 -1.1339 0.9985 26101TIP3 OH234876 0.156 11.137 3.412 -0.2951 -0.0740 0.0562 26101TIP3 H134877 0.220 11.107 3.348 2.4331 1.3514 1.9087 26101TIP3 H234878 0.104 11.202 3.365 2.5080 1.9369 -0.5291 26102TIP3 OH234879 11.497 7.919 9.091 -0.6344 0.9864 -0.0408 26102TIP3 H134880 11.517 7.956 9.005 -0.2290 -1.5799 -1.1221 26102TIP3 H234881 11.568 7.951 9.147 0.5988 0.5533 -1.3043 26103TIP3 OH234882 0.092 7.044 3.301 0.3876 -0.2320 0.2330 26103TIP3 H134883 0.135 6.958 3.298 -1.0851 -1.1033 1.9092 26103TIP3 H234884 0.005 7.028 3.263 -0.9342 -0.2301 3.0381 26104TIP3 OH234885 4.425 9.997 1.394 0.2154 0.6958 0.0970 26104TIP3 H134886 4.432 10.007 1.489 -0.5006 0.4695 0.1758 26104TIP3 H234887 4.502 9.945 1.370 -0.2858 -0.3516 0.7271 26105TIP3 OH234888 4.126 0.882 0.499 0.0810 -0.4151 -0.3377 26105TIP3 H134889 4.133 0.901 0.405 1.4271 0.2572 -0.1214 26105TIP3 H234890 4.040 0.841 0.508 -0.3606 0.1182 -1.7596 26106TIP3 OH234891 7.994 4.426 2.420 0.3433 -0.0191 0.5618 26106TIP3 H134892 7.927 4.367 2.387 1.5069 0.1007 -2.3743 26106TIP3 H234893 7.959 4.514 2.403 0.0916 0.1052 1.6570 26107TIP3 OH234894 1.631 6.707 10.128 -0.3242 -0.4058 -0.2446 26107TIP3 H134895 1.656 6.643 10.194 0.3259 1.3687 1.3194 26107TIP3 H234896 1.715 6.743 10.097 -0.6927 1.5081 0.8312 26108TIP3 OH234897 11.376 9.843 11.712 0.0709 -0.2875 0.1135 26108TIP3 H134898 11.303 9.885 11.667 0.6034 0.3502 -0.1545 26108TIP3 H234899 11.440 9.912 11.725 0.3887 -0.7116 0.8759 26109TIP3 OH234900 7.315 7.584 12.919 0.1491 0.0866 0.2416 26109TIP3 H134901 7.296 7.604 12.827 0.9812 2.7652 0.5459 26109TIP3 H234902 7.404 7.617 12.933 -0.2059 0.3517 2.1561 26110TIP3 OH234903 0.578 7.950 2.343 -0.4599 -0.5602 -0.6874 26110TIP3 H134904 0.512 7.944 2.412 -0.9669 -1.2985 -1.2073 26110TIP3 H234905 0.607 7.859 2.331 0.7386 -0.2255 -0.3909 26111TIP3 OH234906 4.962 2.521 10.236 0.0470 0.5348 1.0762 26111TIP3 H134907 4.930 2.526 10.326 -0.5314 -0.8308 0.9689 26111TIP3 H234908 4.981 2.429 10.222 -0.9211 0.5391 -0.5534 26112TIP3 OH234909 7.358 4.398 4.065 -0.3210 -0.4389 -0.2065 26112TIP3 H134910 7.321 4.402 3.976 -1.5496 3.6387 0.2505 26112TIP3 H234911 7.289 4.361 4.119 -1.2782 0.9507 -0.4101 26113TIP3 OH234912 0.303 11.812 1.387 0.5329 -0.2351 0.1103 26113TIP3 H134913 0.287 11.718 1.382 1.8128 -0.5782 1.5847 26113TIP3 H234914 0.395 11.819 1.411 0.9918 1.4629 -1.8574 26114TIP3 OH234915 3.093 7.793 13.005 0.0083 -0.1897 -0.4631 26114TIP3 H134916 3.130 7.709 12.978 0.9883 0.5513 -1.5183 26114TIP3 H234917 3.166 7.854 13.001 -0.0538 0.2549 2.7920 26115TIP3 OH234918 6.251 6.222 10.693 0.0865 0.1692 0.1420 26115TIP3 H134919 6.324 6.172 10.656 -0.2472 -0.1443 -0.0991 26115TIP3 H234920 6.285 6.311 10.701 0.5878 -0.0281 0.2919 26116TIP3 OH234921 6.621 4.804 12.635 -0.0296 -0.4739 0.1883 26116TIP3 H134922 6.654 4.808 12.545 -1.4217 -0.9755 -0.3899 26116TIP3 H234923 6.657 4.881 12.678 -0.0604 0.2686 -1.0747 26117TIP3 OH234924 7.200 7.889 1.974 0.4120 0.1896 -0.0608 26117TIP3 H134925 7.191 7.965 1.917 1.8220 0.9606 0.6975 26117TIP3 H234926 7.161 7.916 2.057 2.5645 0.8255 0.8154 26118TIP3 OH234927 9.532 0.334 12.305 0.0461 -0.1046 0.1956 26118TIP3 H134928 9.494 0.413 12.342 -1.1151 -0.3784 -0.3488 26118TIP3 H234929 9.624 0.336 12.332 -0.3757 0.5208 1.6794 26119TIP3 OH234930 10.869 5.439 11.714 0.5500 0.0715 0.6741 26119TIP3 H134931 10.840 5.378 11.782 -0.4807 0.2061 0.3659 26119TIP3 H234932 10.904 5.383 11.645 0.1788 -0.1439 0.6593 26120TIP3 OH234933 3.960 1.334 2.990 -0.2885 -0.4343 -0.4427 26120TIP3 H134934 3.962 1.239 2.979 2.4737 -0.5328 0.1639 26120TIP3 H234935 3.981 1.347 3.083 -2.6502 0.7887 0.0065 26121TIP3 OH234936 11.580 9.670 0.108 -0.0294 0.4062 -0.6420 26121TIP3 H134937 11.619 9.679 0.194 0.0472 0.7576 -0.7130 26121TIP3 H234938 11.485 9.671 0.125 -0.0897 -2.5206 -0.2364 26122TIP3 OH234939 2.330 10.251 10.144 0.0035 0.1893 0.0387 26122TIP3 H134940 2.382 10.309 10.199 0.9356 0.4056 -1.0212 26122TIP3 H234941 2.394 10.193 10.103 -0.8945 -1.5157 0.9496 26123TIP3 OH234942 1.676 7.307 1.956 0.0571 0.0881 -0.4748 26123TIP3 H134943 1.592 7.342 1.986 -0.1684 -0.3342 -0.5964 26123TIP3 H234944 1.721 7.280 2.036 -0.7108 -1.4110 -0.5211 26124TIP3 OH234945 3.937 3.066 12.427 -0.1702 -0.6668 0.0117 26124TIP3 H134946 3.909 3.157 12.426 -2.0268 -1.2114 -0.1994 26124TIP3 H234947 4.029 3.069 12.401 -0.4837 1.0527 -1.0330 26125TIP3 OH234948 5.176 3.060 4.102 0.3245 0.0290 0.1355 26125TIP3 H134949 5.160 3.038 4.193 1.5740 -2.7161 -0.1799 26125TIP3 H234950 5.148 2.982 4.054 2.0088 0.4020 -1.5698 26126TIP3 OH234951 8.122 8.682 8.975 -0.7191 0.1397 -0.5179 26126TIP3 H134952 8.031 8.679 9.005 -0.2234 -3.5322 1.1661 26126TIP3 H234953 8.171 8.712 9.051 -0.2585 -0.8185 -0.4289 26127TIP3 OH234954 7.517 6.906 2.734 0.3118 -0.4629 -0.0350 26127TIP3 H134955 7.428 6.872 2.730 0.0081 0.3305 -0.2268 26127TIP3 H234956 7.540 6.905 2.827 -0.1653 0.0028 0.0904 26128TIP3 OH234957 2.888 1.811 4.068 -0.2144 0.0422 0.2703 26128TIP3 H134958 2.949 1.804 3.994 0.7408 0.7009 0.9638 26128TIP3 H234959 2.840 1.892 4.052 -0.1587 0.0708 0.2452 26129TIP3 OH234960 6.447 4.573 0.835 0.2472 0.2011 0.6075 26129TIP3 H134961 6.490 4.651 0.802 -0.3510 -0.1420 -1.0671 26129TIP3 H234962 6.514 4.529 0.888 0.5528 1.8685 1.6961 26130TIP3 OH234963 0.505 2.760 9.941 0.3705 -0.7118 0.1196 26130TIP3 H134964 0.524 2.808 10.022 0.6883 -2.2974 1.0388 26130TIP3 H234965 0.533 2.818 9.871 1.3549 0.1600 1.1948 26131TIP3 OH234966 1.325 10.412 10.685 0.1688 0.1337 -0.7641 26131TIP3 H134967 1.410 10.387 10.721 -0.4068 0.3250 0.7939 26131TIP3 H234968 1.346 10.479 10.620 1.2769 -0.5540 -1.1511 26132TIP3 OH234969 6.597 7.002 12.825 -0.3371 -0.7094 0.2115 26132TIP3 H134970 6.679 7.048 12.844 -0.7388 0.7965 -1.4345 26132TIP3 H234971 6.625 6.921 12.782 0.3383 -1.4371 1.9464 26133TIP3 OH234972 1.431 10.122 12.491 0.0972 -0.2017 -0.4883 26133TIP3 H134973 1.342 10.151 12.470 -0.2234 -0.5069 0.3803 26133TIP3 H234974 1.468 10.095 12.408 -0.4867 0.3146 -0.9246 26134TIP3 OH234975 6.929 9.388 11.994 0.0990 0.1832 0.5650 26134TIP3 H134976 6.917 9.465 11.939 2.2457 -1.2853 -2.1685 26134TIP3 H234977 6.849 9.337 11.981 -0.3893 0.9039 0.6658 26135TIP3 OH234978 7.588 1.922 1.773 0.0001 -0.4333 -0.6762 26135TIP3 H134979 7.636 1.860 1.717 2.9920 -0.2505 1.4729 26135TIP3 H234980 7.619 1.904 1.861 -2.9701 0.7288 0.7414 26136TIP3 OH234981 2.291 4.085 9.428 -0.8674 0.0863 -0.3621 26136TIP3 H134982 2.363 4.137 9.394 -0.9989 0.5576 0.0811 26136TIP3 H234983 2.314 3.995 9.405 -0.2441 0.2547 -0.4148 26137TIP3 OH234984 3.663 9.829 10.323 -0.0040 0.7207 -0.3500 26137TIP3 H134985 3.607 9.850 10.398 -1.0851 -1.0567 -0.6264 26137TIP3 H234986 3.602 9.814 10.251 0.8986 0.1230 -1.0059 26138TIP3 OH234987 8.712 5.233 12.058 0.4491 -0.1354 0.3243 26138TIP3 H134988 8.620 5.219 12.080 0.8035 -2.0808 0.8035 26138TIP3 H234989 8.710 5.280 11.975 -0.9323 2.3003 1.6341 26139TIP3 OH234990 0.031 1.141 0.516 0.1968 -0.8160 -0.3849 26139TIP3 H134991 0.012 1.234 0.528 1.8966 -0.2157 -1.7785 26139TIP3 H234992 0.114 1.127 0.562 0.9346 -1.1442 -1.7440 26140TIP3 OH234993 6.436 6.070 9.934 0.6133 0.1911 -0.2196 26140TIP3 H134994 6.471 6.038 9.851 -0.9278 -1.6117 -0.2538 26140TIP3 H234995 6.341 6.072 9.921 0.2821 -0.7608 1.6452 26141TIP3 OH234996 0.556 9.457 9.277 -0.2235 -0.3778 -0.1677 26141TIP3 H134997 0.575 9.516 9.204 1.3377 -0.8773 -0.2022 26141TIP3 H234998 0.579 9.508 9.355 -2.4706 0.3796 0.0661 26142TIP3 OH234999 8.251 6.663 10.919 0.2399 -0.1868 0.0022 26142TIP3 H135000 8.223 6.678 10.829 -1.2598 -1.3052 0.2420 26142TIP3 H235001 8.287 6.574 10.918 0.7167 -0.0014 0.4023 26143TIP3 OH235002 7.359 8.099 12.076 0.4784 0.3127 0.3378 26143TIP3 H135003 7.274 8.058 12.086 0.0951 0.6156 -1.3955 26143TIP3 H235004 7.366 8.159 12.151 -0.9077 0.4167 0.4064 26144TIP3 OH235005 6.088 11.662 9.047 0.1989 -0.4156 -0.5100 26144TIP3 H135006 6.163 11.706 9.086 1.0753 -2.4332 0.2176 26144TIP3 H235007 6.030 11.642 9.121 0.6313 -1.9265 -0.5345 26145TIP3 OH235008 7.665 2.587 1.772 -0.1624 0.1384 -0.3883 26145TIP3 H135009 7.682 2.628 1.688 1.9334 -0.7542 -0.4627 26145TIP3 H235010 7.650 2.494 1.752 -1.8919 0.2797 0.0499 26146TIP3 OH235011 4.518 2.726 12.770 -0.6229 0.1664 0.2058 26146TIP3 H135012 4.559 2.792 12.713 0.2079 -0.5131 -0.0135 26146TIP3 H235013 4.592 2.677 12.806 -1.2183 -2.4387 -1.7716 26147TIP3 OH235014 0.431 0.612 9.882 0.4572 0.1444 -0.2269 26147TIP3 H135015 0.486 0.559 9.824 -0.1616 0.0278 -0.7127 26147TIP3 H235016 0.347 0.565 9.885 -0.3401 1.4621 -1.2410 26148TIP3 OH235017 4.889 8.781 10.457 -0.4013 -0.4529 0.2877 26148TIP3 H135018 4.855 8.776 10.546 -2.3145 0.7259 -0.3142 26148TIP3 H235019 4.823 8.831 10.409 0.6281 -0.9617 -1.7758 26149TIP3 OH235020 8.748 2.818 2.998 0.4000 -0.1356 -0.0847 26149TIP3 H135021 8.717 2.788 3.083 -1.0831 -1.3708 -1.0181 26149TIP3 H235022 8.813 2.753 2.971 0.1385 -0.2886 -0.3423 26150TIP3 OH235023 4.214 3.122 10.286 -0.2968 0.0144 0.0884 26150TIP3 H135024 4.150 3.177 10.242 1.4214 2.2975 0.2745 26150TIP3 H235025 4.211 3.149 10.378 2.1507 1.6012 -0.1898 26151TIP3 OH235026 7.804 11.593 4.227 -0.9027 0.4138 -0.1979 26151TIP3 H135027 7.827 11.685 4.210 1.1269 -0.0510 -0.2246 26151TIP3 H235028 7.745 11.597 4.302 0.5708 1.6640 0.9750 26152TIP3 OH235029 8.058 8.913 4.333 0.6332 0.5604 -0.6483 26152TIP3 H135030 8.057 9.006 4.307 -0.9384 0.8111 0.1507 26152TIP3 H235031 8.021 8.913 4.421 0.2954 -0.8666 -0.7697 26153TIP3 OH235032 9.806 3.197 12.535 0.2069 0.1843 -0.4066 26153TIP3 H135033 9.889 3.244 12.547 0.2598 -0.3475 1.6192 26153TIP3 H235034 9.823 3.138 12.461 1.6375 0.1088 -0.0564 26154TIP3 OH235035 6.796 3.222 10.830 -0.3730 -0.2868 0.8857 26154TIP3 H135036 6.878 3.268 10.845 0.4533 -0.8900 -1.4225 26154TIP3 H235037 6.762 3.204 10.918 2.2529 -0.5663 1.9228 26155TIP3 OH235038 7.922 3.282 3.276 -0.0026 -0.3480 -0.0056 26155TIP3 H135039 8.013 3.288 3.249 0.2404 1.3721 1.0447 26155TIP3 H235040 7.873 3.326 3.207 0.2389 0.8282 0.5451 26156TIP3 OH235041 0.204 9.706 2.145 0.1037 0.0841 -0.0989 26156TIP3 H135042 0.144 9.764 2.191 -2.0210 -2.9008 1.2377 26156TIP3 H235043 0.283 9.704 2.200 -0.4023 0.5031 0.6541 26157TIP3 OH235044 3.845 10.970 9.600 -0.6174 -0.0060 0.4562 26157TIP3 H135045 3.813 10.947 9.687 -1.8718 0.3612 0.1065 26157TIP3 H235046 3.801 10.910 9.541 -0.1313 0.0591 0.0188 26158TIP3 OH235047 6.007 7.173 9.325 -0.0580 0.1307 0.1718 26158TIP3 H135048 6.085 7.120 9.339 -0.2219 -0.1455 0.0480 26158TIP3 H235049 6.010 7.196 9.232 0.3462 0.8730 0.3616 26159TIP3 OH235050 2.673 7.838 1.334 0.6790 0.1372 -0.1677 26159TIP3 H135051 2.649 7.782 1.407 -0.3143 1.5575 0.6379 26159TIP3 H235052 2.642 7.925 1.359 1.2728 0.8636 -1.8141 26160TIP3 OH235053 5.727 2.787 4.342 0.1430 -0.1979 0.2234 26160TIP3 H135054 5.763 2.840 4.271 0.4255 -0.4836 0.1514 26160TIP3 H235055 5.669 2.847 4.390 -0.3553 -0.1013 -0.4732 26161TIP3 OH235056 10.542 4.623 2.669 -0.4860 -0.3041 -0.0153 26161TIP3 H135057 10.582 4.551 2.717 0.5607 -1.9268 -3.0299 26161TIP3 H235058 10.615 4.683 2.650 -0.5948 -0.3692 -0.6721 26162TIP3 OH235059 1.011 4.230 11.492 0.3928 0.4558 -0.3808 26162TIP3 H135060 0.941 4.254 11.553 0.4490 -3.0223 1.3064 26162TIP3 H235061 0.965 4.183 11.422 0.7993 0.2077 -0.4810 26163TIP3 OH235062 2.631 9.112 0.294 0.1975 -0.9281 -0.3426 26163TIP3 H135063 2.638 9.027 0.251 -1.4747 -1.4332 0.2912 26163TIP3 H235064 2.672 9.174 0.233 1.1907 -2.1318 -0.9329 26164TIP3 OH235065 1.880 7.508 2.269 -0.0867 0.8134 0.0279 26164TIP3 H135066 1.887 7.554 2.352 1.0172 -2.4250 1.8847 26164TIP3 H235067 1.954 7.540 2.217 1.6137 0.0601 1.8805 26165TIP3 OH235068 11.172 4.968 2.449 -0.0510 -0.0389 -0.2584 26165TIP3 H135069 11.161 5.014 2.532 1.5799 0.3976 -0.2497 26165TIP3 H235070 11.085 4.931 2.430 -0.3433 -0.6337 1.9154 26166TIP3 OH235071 3.538 3.971 10.046 -0.3695 -0.2590 -0.1579 26166TIP3 H135072 3.595 4.047 10.058 1.4371 -1.4030 -0.9601 26166TIP3 H235073 3.449 4.006 10.046 0.3025 1.5840 1.3325 26167TIP3 OH235074 9.916 10.720 11.710 0.3137 0.4728 -0.0597 26167TIP3 H135075 9.830 10.762 11.707 -0.3815 -0.8751 0.1001 26167TIP3 H235076 9.908 10.653 11.777 1.5109 0.3419 -0.0201 26168TIP3 OH235077 3.767 10.608 8.625 -1.0221 0.1147 -0.8008 26168TIP3 H135078 3.693 10.644 8.674 -0.0220 0.9463 0.1607 26168TIP3 H235079 3.815 10.556 8.690 1.3924 2.7560 -0.2818 26169TIP3 OH235080 5.824 1.287 1.740 0.1661 -0.1950 -0.3785 26169TIP3 H135081 5.778 1.294 1.823 -0.1320 0.4849 -0.5941 26169TIP3 H235082 5.765 1.326 1.676 -0.4075 -2.3052 -1.2500 26170TIP3 OH235083 8.140 10.422 3.135 0.0239 -0.0378 0.1570 26170TIP3 H135084 8.109 10.399 3.223 -0.3192 0.1212 0.0771 26170TIP3 H235085 8.103 10.508 3.118 2.9550 1.6169 1.2980 26171TIP3 OH235086 3.745 2.294 8.996 0.0039 0.4211 0.3339 26171TIP3 H135087 3.711 2.345 9.069 1.9775 -0.3610 1.8992 26171TIP3 H235088 3.819 2.245 9.033 -0.6695 -2.2268 -1.4962 26172TIP3 OH235089 7.585 7.246 1.734 -0.0122 -0.3164 0.6595 26172TIP3 H135090 7.517 7.241 1.666 0.3058 0.7077 0.2367 26172TIP3 H235091 7.537 7.248 1.816 -0.6146 1.6871 0.3280 26173TIP3 OH235092 0.225 0.158 2.757 -0.2297 0.0635 -0.2424 26173TIP3 H135093 0.196 0.080 2.804 -1.4638 1.0012 0.6317 26173TIP3 H235094 0.144 0.209 2.743 0.2217 0.2638 -2.5821 26174TIP3 OH235095 5.281 5.088 10.253 0.1445 -0.3836 -0.0294 26174TIP3 H135096 5.258 5.066 10.163 0.3151 1.4513 -0.5544 26174TIP3 H235097 5.202 5.071 10.304 -1.6537 3.1251 -1.3400 26175TIP3 OH235098 9.174 1.900 1.844 1.0768 -0.2162 -0.1530 26175TIP3 H135099 9.149 1.993 1.844 2.1954 0.1133 0.7176 26175TIP3 H235100 9.105 1.857 1.894 1.6841 0.5141 1.3681 26176TIP3 OH235101 3.211 1.473 10.827 0.0329 0.2240 0.0144 26176TIP3 H135102 3.219 1.472 10.923 -1.5411 2.4706 0.2480 26176TIP3 H235103 3.293 1.510 10.796 0.9573 -1.4081 0.3624 26177TIP3 OH235104 3.221 7.839 8.763 -0.2647 -0.2611 -0.3150 26177TIP3 H135105 3.289 7.788 8.719 -1.0468 -1.4420 -0.2264 26177TIP3 H235106 3.156 7.856 8.695 0.5346 1.6853 -0.6309 26178TIP3 OH235107 1.366 4.217 12.993 -1.0265 -0.1745 0.0037 26178TIP3 H135108 1.348 4.218 13.087 0.6072 4.6288 0.5435 26178TIP3 H235109 1.443 4.160 12.984 -0.6386 0.0171 1.7579 26179TIP3 OH235110 10.745 7.984 10.554 -0.2536 0.1699 0.7035 26179TIP3 H135111 10.770 7.985 10.646 -0.5938 -0.4917 0.8117 26179TIP3 H235112 10.665 8.036 10.550 1.4313 2.8899 0.2391 26180TIP3 OH235113 0.458 10.852 10.227 0.1748 -0.3679 0.1301 26180TIP3 H135114 0.539 10.892 10.258 0.3423 -0.1963 -0.5209 26180TIP3 H235115 0.453 10.875 10.134 -0.9488 0.1930 0.3063 26181TIP3 OH235116 8.712 1.220 11.400 0.2086 -0.3844 -0.2734 26181TIP3 H135117 8.800 1.198 11.429 0.4239 0.9403 0.1682 26181TIP3 H235118 8.708 1.316 11.407 -1.2551 -0.4190 -0.3091 26182TIP3 OH235119 7.565 8.490 10.966 -0.0720 -0.2589 -0.0104 26182TIP3 H135120 7.654 8.508 10.936 0.0922 -2.1579 -0.8166 26182TIP3 H235121 7.571 8.405 11.010 -1.4261 -0.2781 0.1798 26183TIP3 OH235122 7.361 6.486 10.341 0.9907 -0.1490 -0.3043 26183TIP3 H135123 7.336 6.398 10.312 0.4145 0.4342 -1.6909 26183TIP3 H235124 7.279 6.534 10.345 0.8811 -0.4078 3.3885 26184TIP3 OH235125 3.168 1.490 1.239 -0.8291 -0.3527 0.0307 26184TIP3 H135126 3.225 1.461 1.167 -0.3588 0.8060 -0.0846 26184TIP3 H235127 3.104 1.420 1.248 -0.0680 -1.1633 -0.5982 26185TIP3 OH235128 6.419 6.528 9.868 0.8424 1.0284 -0.4019 26185TIP3 H135129 6.350 6.507 9.806 -0.0080 -1.2543 1.1947 26185TIP3 H235130 6.386 6.603 9.917 0.5200 1.3906 -1.1652 26186TIP3 OH235131 6.587 5.528 0.033 -0.5291 -0.2424 0.2387 26186TIP3 H135132 6.493 5.543 0.026 -0.3914 -0.3479 -3.2479 26186TIP3 H235133 6.598 5.435 0.015 0.3014 -0.0396 -0.3612 26187TIP3 OH235134 2.582 1.193 1.661 -0.8692 -0.2828 0.3836 26187TIP3 H135135 2.586 1.209 1.567 0.4679 -0.5141 0.3738 26187TIP3 H235136 2.546 1.105 1.670 0.4047 -0.8814 -0.0160 26188TIP3 OH235137 6.467 5.906 0.530 -0.0678 -0.0059 -0.2554 26188TIP3 H135138 6.424 5.821 0.530 -0.0560 -0.0450 -1.8326 26188TIP3 H235139 6.414 5.960 0.472 -1.0305 1.6076 2.0141 26189TIP3 OH235140 4.598 6.838 11.498 -0.6352 0.1420 -0.2830 26189TIP3 H135141 4.589 6.790 11.416 -1.3391 -1.0315 0.4559 26189TIP3 H235142 4.509 6.865 11.520 -0.7729 -1.2126 1.0287 26190TIP3 OH235143 7.457 10.160 9.069 0.0685 -0.7540 -0.0066 26190TIP3 H135144 7.505 10.083 9.099 -2.1925 -2.2136 0.0796 26190TIP3 H235145 7.398 10.127 9.002 -1.0511 0.8818 0.1084 26191TIP3 OH235146 9.059 2.756 0.120 0.2014 0.3173 0.4919 26191TIP3 H135147 8.989 2.740 0.057 -0.8173 1.3597 1.3193 26191TIP3 H235148 9.130 2.698 0.092 -0.7763 -0.3530 -0.7001 26192TIP3 OH235149 4.525 7.180 1.071 0.2889 -0.3988 -0.0292 26192TIP3 H135150 4.561 7.116 1.132 0.2428 0.4787 0.9519 26192TIP3 H235151 4.445 7.140 1.038 0.6546 -1.1574 -0.0053 26193TIP3 OH235152 7.649 6.855 1.306 -0.1416 0.3069 0.3542 26193TIP3 H135153 7.597 6.776 1.318 0.8885 -0.1311 2.4096 26193TIP3 H235154 7.739 6.829 1.329 0.5790 1.6001 -0.8281 26194TIP3 OH235155 2.162 10.312 9.737 -0.0345 0.2071 0.7008 26194TIP3 H135156 2.156 10.349 9.649 -0.4648 -0.1993 0.5524 26194TIP3 H235157 2.088 10.251 9.742 -0.3491 0.6453 1.5450 26195TIP3 OH235158 7.563 10.905 12.284 0.2033 -0.1959 0.4716 26195TIP3 H135159 7.619 10.933 12.211 0.8654 -0.7802 0.7401 26195TIP3 H235160 7.544 10.985 12.332 -0.8676 0.3263 -0.7546 26196TIP3 OH235161 3.299 1.303 0.778 -0.4894 0.1175 0.5573 26196TIP3 H135162 3.262 1.215 0.777 -1.2243 0.3895 2.0031 26196TIP3 H235163 3.294 1.332 0.687 -1.2473 -0.9113 0.2523 26197TIP3 OH235164 5.486 5.919 0.458 0.4226 0.5303 -0.3165 26197TIP3 H135165 5.509 5.991 0.400 3.4699 0.1856 0.3020 26197TIP3 H235166 5.501 5.840 0.406 -1.8075 0.2291 -0.6193 26198TIP3 OH235167 5.986 9.726 9.447 -0.0116 0.0616 -0.4362 26198TIP3 H135168 6.035 9.732 9.529 1.8392 1.8190 -1.5607 26198TIP3 H235169 6.002 9.637 9.415 -1.7293 -1.0532 1.6006 26199TIP3 OH235170 6.557 7.848 12.886 -0.0352 -0.4385 0.6400 26199TIP3 H135171 6.483 7.896 12.925 1.0946 0.3836 1.8556 26199TIP3 H235172 6.630 7.909 12.891 0.5586 -0.9215 -1.3449 26200TIP3 OH235173 4.653 6.229 10.966 0.5568 0.0652 -0.5105 26200TIP3 H135174 4.559 6.216 10.976 0.8686 -0.9097 2.0502 26200TIP3 H235175 4.681 6.265 11.050 2.9394 -3.0251 0.2226 26201TIP3 OH235176 6.139 9.102 10.172 0.6672 0.0972 -0.2345 26201TIP3 H135177 6.178 9.066 10.093 1.3380 1.1468 -0.4069 26201TIP3 H235178 6.102 9.186 10.145 0.2798 0.1475 0.4169 26202TIP3 OH235179 2.206 5.334 3.305 -0.3092 -0.3357 -0.1543 26202TIP3 H135180 2.170 5.378 3.228 1.6570 -0.2732 -1.0912 26202TIP3 H235181 2.295 5.309 3.279 -0.3945 -2.4037 1.3032 26203TIP3 OH235182 2.227 6.033 1.148 0.1750 0.2914 0.0636 26203TIP3 H135183 2.166 6.034 1.074 -0.6672 0.7470 0.7522 26203TIP3 H235184 2.184 5.979 1.214 1.0326 -0.3173 0.1461 26204TIP3 OH235185 5.151 7.573 11.307 -0.2239 -0.1852 -0.0606 26204TIP3 H135186 5.207 7.650 11.302 0.0104 -0.4336 -1.8315 26204TIP3 H235187 5.163 7.540 11.396 2.7814 -0.4403 -0.4546 26205TIP3 OH235188 5.040 8.537 0.006 -0.4987 -0.0762 -0.2148 26205TIP3 H135189 5.106 8.480 -0.033 -0.0901 -0.4852 1.0271 26205TIP3 H235190 4.989 8.480 0.063 -0.0754 0.7744 1.0728 26206TIP3 OH235191 10.223 10.577 8.358 0.0887 -0.1235 0.1689 26206TIP3 H135192 10.286 10.583 8.286 -2.4048 -1.0763 -2.2937 26206TIP3 H235193 10.233 10.489 8.392 -0.9912 -0.8801 -1.3762 26207TIP3 OH235194 7.903 1.137 12.151 0.6970 -0.2890 -0.4780 26207TIP3 H135195 7.829 1.196 12.135 -0.2330 -1.3421 -0.1593 26207TIP3 H235196 7.930 1.109 12.064 -0.4434 -1.2875 -0.5311 26208TIP3 OH235197 9.862 0.897 10.465 0.1755 -0.3859 0.0790 26208TIP3 H135198 9.930 0.861 10.407 -0.2568 0.6958 -1.1545 26208TIP3 H235199 9.902 0.976 10.501 -0.9529 1.2972 -2.0733 26209TIP3 OH235200 8.474 7.200 0.127 0.1384 -0.2052 0.1435 26209TIP3 H135201 8.462 7.293 0.147 0.4677 -0.1355 0.0202 26209TIP3 H235202 8.565 7.193 0.100 0.1039 -0.5598 0.1163 26210TIP3 OH235203 2.492 5.939 2.358 0.2115 -0.1138 -0.2024 26210TIP3 H135204 2.421 5.894 2.313 1.1358 -1.7081 -0.1283 26210TIP3 H235205 2.548 5.973 2.288 -1.1906 2.2176 -0.2925 26211TIP3 OH235206 11.483 5.926 3.145 0.8334 -0.1696 0.0432 26211TIP3 H135207 11.572 5.894 3.131 0.8144 0.0586 -0.6211 26211TIP3 H235208 11.486 6.017 3.115 0.6351 0.1581 0.9783 26212TIP3 OH235209 6.442 7.064 4.799 0.9173 -0.1491 -0.0312 26212TIP3 H135210 6.525 7.017 4.803 2.3570 1.9013 -2.8554 26212TIP3 H235211 6.463 7.154 4.820 -0.1787 0.7402 -2.3306 26213TIP3 OH235212 8.554 6.934 3.610 0.1508 -0.1923 -0.9528 26213TIP3 H135213 8.620 6.996 3.641 1.6009 -1.4017 -1.4934 26213TIP3 H235214 8.499 6.918 3.687 2.4539 -1.5997 0.5568 26214TIP3 OH235215 5.495 9.139 1.401 0.3530 -0.5728 0.3671 26214TIP3 H135216 5.499 9.101 1.313 -0.7470 -0.2654 0.1648 26214TIP3 H235217 5.546 9.219 1.395 -1.5276 0.6278 -0.6512 26215TIP3 OH235218 5.783 8.142 1.449 0.2826 0.0930 0.8011 26215TIP3 H135219 5.688 8.158 1.450 0.3082 0.3484 0.1208 26215TIP3 H235220 5.815 8.187 1.527 -0.0728 0.6393 0.6465 26216TIP3 OH235221 7.188 0.422 11.903 -0.9948 -0.0723 -0.6659 26216TIP3 H135222 7.189 0.485 11.975 -0.5836 1.0202 -1.5935 26216TIP3 H235223 7.159 0.473 11.827 1.4240 -0.4398 -1.9280 26217TIP3 OH235224 6.475 8.573 10.153 -0.7234 0.3888 0.2823 26217TIP3 H135225 6.520 8.517 10.216 1.3313 0.4393 -1.0296 26217TIP3 H235226 6.525 8.655 10.154 -1.5544 0.9260 -0.3645 26218TIP3 OH235227 4.647 5.731 2.132 -0.0243 -0.0612 0.0777 26218TIP3 H135228 4.657 5.823 2.157 1.7061 -0.3110 0.4296 26218TIP3 H235229 4.565 5.704 2.173 -0.3089 1.1868 0.3829 26219TIP3 OH235230 7.855 0.843 0.815 0.4618 -0.1258 -0.1205 26219TIP3 H135231 7.837 0.769 0.756 0.5945 -2.2458 2.2870 26219TIP3 H235232 7.918 0.897 0.768 0.2065 -1.4349 -2.0899 26220TIP3 OH235233 9.153 6.215 9.857 -0.8313 0.6541 -0.1461 26220TIP3 H135234 9.152 6.199 9.762 -1.9274 1.5053 -0.3022 26220TIP3 H235235 9.112 6.137 9.895 0.0579 0.0886 -0.3166 26221TIP3 OH235236 10.379 7.876 1.330 0.0763 -0.3382 -0.0514 26221TIP3 H135237 10.310 7.810 1.340 -0.4700 0.0250 -1.2115 26221TIP3 H235238 10.382 7.920 1.415 -3.2714 1.6543 -0.7723 26222TIP3 OH235239 9.997 9.307 1.214 0.3223 -0.2633 -0.3290 26222TIP3 H135240 10.034 9.314 1.302 -0.5124 -1.4589 0.1424 26222TIP3 H235241 10.069 9.276 1.159 0.6696 -0.1359 0.0537 26223TIP3 OH235242 4.317 8.297 11.226 -0.5783 -0.8114 1.1726 26223TIP3 H135243 4.400 8.251 11.237 -1.0751 -1.5058 2.2426 26223TIP3 H235244 4.316 8.361 11.297 -0.4926 -0.0548 0.5054 26224TIP3 OH235245 9.530 5.767 9.405 0.1898 0.0080 -0.0107 26224TIP3 H135246 9.580 5.805 9.476 -1.1213 -1.4216 1.7762 26224TIP3 H235247 9.492 5.687 9.442 0.5510 -1.5656 -2.7151 26225TIP3 OH235248 11.469 0.933 10.548 -0.4516 0.3789 -0.3303 26225TIP3 H135249 11.396 0.896 10.599 0.1624 -0.0545 0.2512 26225TIP3 H235250 11.507 0.858 10.503 -0.2767 0.5826 -0.5232 26226TIP3 OH235251 9.136 0.586 12.283 0.3230 -0.1777 -0.2211 26226TIP3 H135252 9.206 0.578 12.348 0.9409 1.4946 -0.6572 26226TIP3 H235253 9.068 0.526 12.315 2.5657 -3.2287 -0.7205 26227TIP3 OH235254 9.423 3.951 13.112 -0.7291 -0.2942 -0.2283 26227TIP3 H135255 9.398 3.868 13.072 0.9527 -1.0210 0.1725 26227TIP3 H235256 9.518 3.953 13.106 -0.5917 0.6442 1.6723 26228TIP3 OH235257 0.886 8.448 9.027 -0.1320 -0.4719 0.3198 26228TIP3 H135258 0.971 8.490 9.019 -0.2617 -0.1182 0.6960 26228TIP3 H235259 0.904 8.354 9.020 1.0015 -0.8472 4.8255 26229TIP3 OH235260 9.835 3.590 3.517 0.2878 -0.2492 0.9566 26229TIP3 H135261 9.873 3.503 3.516 -0.1123 -0.4227 0.4698 26229TIP3 H235262 9.741 3.575 3.524 0.2763 0.1678 1.8311 26230TIP3 OH235263 0.930 6.846 13.145 0.0196 -0.4495 -0.7456 26230TIP3 H135264 0.842 6.840 13.183 -0.5329 -1.8504 -2.1263 26230TIP3 H235265 0.988 6.852 13.221 -1.2174 -0.1433 0.2221 26231TIP3 OH235266 4.220 5.411 2.479 -0.4238 -0.1251 0.7057 26231TIP3 H135267 4.187 5.327 2.446 -0.4627 -0.6808 2.0793 26231TIP3 H235268 4.311 5.393 2.504 -0.1076 0.5234 0.0657 26232TIP3 OH235269 10.804 7.661 1.461 0.3230 -0.0618 0.6489 26232TIP3 H135270 10.773 7.725 1.524 -0.1532 1.9172 -1.4401 26232TIP3 H235271 10.735 7.657 1.395 1.1256 -1.4436 -0.1603 26233TIP3 OH235272 9.014 2.687 11.535 0.2080 0.2285 -0.2641 26233TIP3 H135273 8.967 2.747 11.593 1.0023 1.7929 -1.1524 26233TIP3 H235274 9.052 2.622 11.594 -1.1944 0.2208 0.6765 26234TIP3 OH235275 5.111 2.876 12.540 -0.5709 0.3300 0.0276 26234TIP3 H135276 5.039 2.837 12.490 -1.1317 1.2603 0.0812 26234TIP3 H235277 5.129 2.959 12.495 0.8903 -0.1544 -0.3573 26235TIP3 OH235278 4.076 2.767 0.457 -0.3289 0.3538 0.6240 26235TIP3 H135279 4.000 2.826 0.462 -1.8556 -1.5422 1.0332 26235TIP3 H235280 4.115 2.771 0.544 1.7476 3.3401 -0.2908 26236TIP3 OH235281 6.101 2.701 9.574 -0.4586 0.3381 0.3249 26236TIP3 H135282 6.177 2.660 9.533 -1.2203 0.2995 -1.1128 26236TIP3 H235283 6.096 2.787 9.534 -1.1036 0.3831 0.4902 26237TIP3 OH235284 8.097 3.633 1.317 -0.1639 -0.3912 0.3026 26237TIP3 H135285 8.014 3.608 1.359 -0.5369 -0.6910 -0.5865 26237TIP3 H235286 8.149 3.672 1.387 -1.5851 1.0630 0.5823 26238TIP3 OH235287 11.131 8.589 8.343 -0.4600 0.3651 0.3158 26238TIP3 H135288 11.082 8.624 8.417 0.1932 0.8193 0.5399 26238TIP3 H235289 11.084 8.621 8.266 -0.1878 1.2792 0.5250 26239TIP3 OH235290 1.778 10.500 2.649 -0.3700 0.0810 -0.4907 26239TIP3 H135291 1.736 10.456 2.575 0.0759 0.6234 -1.0729 26239TIP3 H235292 1.775 10.593 2.627 -0.0422 0.2313 0.0758 26240TIP3 OH235293 4.436 2.235 0.511 0.2431 -0.2709 0.0630 26240TIP3 H135294 4.414 2.235 0.417 -3.6284 1.0646 0.8061 26240TIP3 H235295 4.446 2.143 0.533 -0.6107 -0.7292 -1.3177 26241TIP3 OH235296 11.012 3.801 11.097 -0.3375 -0.1304 -0.0624 26241TIP3 H135297 11.079 3.851 11.050 -1.3302 0.8761 -0.4707 26241TIP3 H235298 11.016 3.835 11.187 0.8259 -1.2867 0.3536 26242TIP3 OH235299 8.774 1.608 1.277 -0.7603 -0.7871 -0.2412 26242TIP3 H135300 8.787 1.684 1.220 -0.9812 -0.5181 0.0632 26242TIP3 H235301 8.702 1.633 1.335 -1.6827 -1.6962 -0.9449 26243TIP3 OH235302 4.392 9.229 12.550 -0.2751 0.0880 0.0580 26243TIP3 H135303 4.415 9.167 12.618 -1.1349 -1.2523 -0.8327 26243TIP3 H235304 4.455 9.212 12.479 0.0898 0.9069 0.1680 26244TIP3 OH235305 8.140 8.811 11.592 -0.5619 0.2308 0.7622 26244TIP3 H135306 8.149 8.724 11.630 -1.5857 -0.7088 -1.0702 26244TIP3 H235307 8.185 8.807 11.508 -2.7904 0.6490 -0.5266 26245TIP3 OH235308 5.394 0.774 10.979 0.7185 0.2578 -0.2274 26245TIP3 H135309 5.432 0.686 10.977 1.0732 0.3797 0.7331 26245TIP3 H235310 5.325 0.768 11.044 0.1793 0.4812 -0.7702 26246TIP3 OH235311 4.202 0.798 0.745 0.0773 -0.2129 -0.2713 26246TIP3 H135312 4.160 0.849 0.814 -1.1153 -2.1612 0.5188 26246TIP3 H235313 4.184 0.846 0.665 -0.2770 1.0212 0.5210 26247TIP3 OH235314 11.308 8.964 0.311 0.0706 0.1713 -0.1740 26247TIP3 H135315 11.246 9.021 0.357 -0.3002 0.1820 -0.6774 26247TIP3 H235316 11.306 8.882 0.361 0.9969 0.7541 0.8622 26248TIP3 OH235317 8.726 9.648 0.311 -0.3097 -0.1180 -0.0207 26248TIP3 H135318 8.764 9.638 0.224 1.0237 -1.9377 0.7016 26248TIP3 H235319 8.740 9.739 0.334 0.6844 0.0195 -1.0987 26249TIP3 OH235320 0.801 1.569 12.741 -0.2431 -0.0618 0.3048 26249TIP3 H135321 0.812 1.487 12.789 -1.1003 -0.1556 0.3471 26249TIP3 H235322 0.719 1.606 12.774 -0.1954 0.4959 -0.1765 26250TIP3 OH235323 0.337 8.015 10.577 -0.1501 -0.0966 -0.1355 26250TIP3 H135324 0.257 7.999 10.627 0.4040 -0.6958 0.5878 26250TIP3 H235325 0.359 7.930 10.539 0.4274 -0.0571 0.1038 26251TIP3 OH235326 5.460 1.122 11.628 0.2403 -0.3333 0.0243 26251TIP3 H135327 5.390 1.183 11.653 -2.4748 -2.7161 -1.2204 26251TIP3 H235328 5.480 1.075 11.709 1.0308 0.8997 0.5718 26252TIP3 OH235329 5.328 5.689 1.378 0.1821 -0.8172 -0.4810 26252TIP3 H135330 5.363 5.769 1.419 -1.2698 -0.2082 -0.3587 26252TIP3 H235331 5.241 5.680 1.415 0.2423 -2.3663 -0.6706 26253TIP3 OH235332 11.703 4.541 4.133 0.2801 -0.0602 -0.3022 26253TIP3 H135333 11.654 4.607 4.084 -1.5320 -1.5557 -0.6405 26253TIP3 H235334 11.698 4.462 4.078 1.2871 -0.8266 0.6539 26254TIP3 OH235335 6.357 3.132 9.948 0.1023 -0.6871 -0.3509 26254TIP3 H135336 6.351 3.037 9.945 0.9058 -0.7700 0.2332 26254TIP3 H235337 6.395 3.157 9.864 -0.9081 -0.8068 -0.8445 26255TIP3 OH235338 2.822 9.102 2.419 -0.9668 -0.7643 0.0531 26255TIP3 H135339 2.738 9.057 2.412 0.4221 -4.0350 2.0319 26255TIP3 H235340 2.873 9.048 2.479 2.1450 1.7705 -0.0554 26256TIP3 OH235341 7.360 5.998 11.582 -0.3214 0.5294 0.0124 26256TIP3 H135342 7.423 5.965 11.646 -1.9731 1.2042 2.1167 26256TIP3 H235343 7.380 6.091 11.573 -0.2514 0.4892 -0.2430 26257TIP3 OH235344 7.061 11.338 11.554 0.0837 0.3711 -0.2572 26257TIP3 H135345 7.041 11.270 11.618 -2.5866 -0.3283 -1.7094 26257TIP3 H235346 7.157 11.343 11.555 0.2169 -0.6289 2.6580 26258TIP3 OH235347 0.401 5.175 10.267 0.0251 -0.0123 -0.0889 26258TIP3 H135348 0.431 5.131 10.187 -0.4383 0.7491 -0.7045 26258TIP3 H235349 0.306 5.183 10.255 -0.5690 -2.6318 1.9303 26259TIP3 OH235350 6.421 11.770 9.862 -0.1703 0.2302 -0.2557 26259TIP3 H135351 6.431 11.754 9.956 -0.3679 0.2888 -0.2234 26259TIP3 H235352 6.385 11.859 9.857 -0.6919 0.0157 -0.3619 26260TIP3 OH235353 1.906 2.344 1.379 0.3562 -0.1158 0.0837 26260TIP3 H135354 1.987 2.396 1.381 0.8465 -0.8710 1.2260 26260TIP3 H235355 1.867 2.358 1.465 -1.6206 1.5327 -1.0080 26261TIP3 OH235356 9.315 9.154 11.977 0.4070 -0.1163 0.7184 26261TIP3 H135357 9.299 9.234 11.927 -1.0708 -0.1973 1.0026 26261TIP3 H235358 9.410 9.146 11.980 0.5687 1.2293 0.0658 26262TIP3 OH235359 5.800 9.485 9.574 -0.5967 -0.0692 -0.7107 26262TIP3 H135360 5.757 9.548 9.516 -0.8177 0.2305 -0.2363 26262TIP3 H235361 5.766 9.506 9.661 0.6220 0.2861 -0.2892 26263TIP3 OH235362 10.562 1.436 12.049 0.1389 -0.2078 -0.6255 26263TIP3 H135363 10.576 1.343 12.034 0.2038 -0.2914 -0.0869 26263TIP3 H235364 10.647 1.477 12.029 0.0788 -0.2494 -0.9652 26264TIP3 OH235365 10.367 6.798 12.121 -0.0747 0.4159 0.4178 26264TIP3 H135366 10.388 6.874 12.068 -2.2806 1.3313 0.7464 26264TIP3 H235367 10.438 6.792 12.185 0.6653 1.5462 -0.2686 26265TIP3 OH235368 5.431 11.026 1.533 0.7596 0.0822 0.0684 26265TIP3 H135369 5.338 11.025 1.509 0.1932 0.1081 2.1250 26265TIP3 H235370 5.463 10.939 1.507 0.6085 0.6360 -2.1375 26266TIP3 OH235371 5.394 2.281 11.621 0.5357 -0.3185 -0.6483 26266TIP3 H135372 5.423 2.339 11.692 0.0631 -2.5814 1.5068 26266TIP3 H235373 5.308 2.314 11.597 0.3759 0.0297 0.3542 26267TIP3 OH235374 6.714 9.709 2.964 0.0247 0.1838 0.3815 26267TIP3 H135375 6.800 9.750 2.952 -0.0201 0.7079 1.7545 26267TIP3 H235376 6.654 9.763 2.912 0.8361 -1.6629 -2.7645 26268TIP3 OH235377 10.533 3.654 7.814 0.3205 -0.2104 0.2468 26268TIP3 H135378 10.590 3.578 7.804 -0.4978 -1.0256 1.6148 26268TIP3 H235379 10.444 3.619 7.810 -0.0720 0.6576 0.9412 26269TIP3 OH235380 3.914 1.828 11.616 -0.0193 0.1642 -0.1539 26269TIP3 H135381 3.832 1.844 11.570 0.3602 0.0997 -0.8556 26269TIP3 H235382 3.900 1.745 11.661 0.3193 -0.8556 -1.8422 26270TIP3 OH235383 0.512 8.008 3.737 -0.0271 0.2879 -0.3130 26270TIP3 H135384 0.530 7.951 3.811 -0.8097 0.0182 -0.3278 26270TIP3 H235385 0.440 8.064 3.767 0.7959 1.3478 -0.2551 26271TIP3 OH235386 11.514 6.577 1.023 0.1383 -0.3403 0.4102 26271TIP3 H135387 11.600 6.552 1.054 0.7424 0.1957 -0.7576 26271TIP3 H235388 11.470 6.615 1.099 1.4865 0.7845 0.6570 26272TIP3 OH235389 8.452 10.778 12.184 0.4854 0.6565 0.2613 26272TIP3 H135390 8.363 10.748 12.202 0.5853 0.6679 0.7890 26272TIP3 H235391 8.444 10.871 12.165 0.7149 1.3703 3.2623 26273TIP3 OH235392 1.553 4.237 1.436 -0.3198 0.3665 -0.1603 26273TIP3 H135393 1.520 4.164 1.488 -0.9874 1.0075 0.3358 26273TIP3 H235394 1.521 4.221 1.347 1.7565 -1.3289 -0.6828 26274TIP3 OH235395 4.603 2.673 10.875 -0.4936 -0.0228 0.2379 26274TIP3 H135396 4.576 2.614 10.805 3.0236 -1.2271 -0.3016 26274TIP3 H235397 4.603 2.760 10.834 1.4081 -0.6888 -1.3626 26275TIP3 OH235398 8.134 0.264 1.170 -0.5457 -0.2161 0.4258 26275TIP3 H135399 8.172 0.244 1.255 0.7432 -2.0023 -0.5129 26275TIP3 H235400 8.191 0.332 1.133 0.5609 -1.4194 -0.1257 26276TIP3 OH235401 9.038 0.251 1.462 -0.0371 0.2818 0.5214 26276TIP3 H135402 8.994 0.321 1.511 1.5232 0.7334 1.3516 26276TIP3 H235403 9.130 0.258 1.488 0.2785 -1.6148 0.0319 26277TIP3 OH235404 4.299 8.490 12.174 0.3215 -0.3528 -0.4173 26277TIP3 H135405 4.359 8.548 12.128 0.1826 -0.5652 -0.8675 26277TIP3 H235406 4.350 8.413 12.195 0.9472 0.5125 1.5214 26278TIP3 OH235407 11.364 6.452 11.634 0.0640 -0.0400 0.8387 26278TIP3 H135408 11.397 6.362 11.637 1.7868 0.4087 -1.3692 26278TIP3 H235409 11.409 6.491 11.559 -1.1059 2.4978 1.3467 26279TIP3 OH235410 2.406 1.707 2.685 -0.8856 -0.8923 -0.3433 26279TIP3 H135411 2.422 1.704 2.780 0.1092 -0.4412 -0.4807 26279TIP3 H235412 2.315 1.678 2.675 -0.8338 -1.4762 0.6997 26280TIP3 OH235413 10.589 8.568 12.885 -0.2197 0.5336 -0.1986 26280TIP3 H135414 10.604 8.662 12.874 -1.4653 0.6333 -1.4352 26280TIP3 H235415 10.521 8.561 12.952 -1.4868 0.6715 -1.4092 26281TIP3 OH235416 6.419 6.261 9.586 0.0307 -0.0521 0.4185 26281TIP3 H135417 6.362 6.336 9.602 -0.1992 0.3835 -2.0588 26281TIP3 H235418 6.397 6.232 9.497 2.3110 -1.0857 0.1131 26282TIP3 OH235419 9.762 1.299 4.712 0.4335 0.0038 0.1714 26282TIP3 H135420 9.682 1.324 4.760 -0.8478 0.0534 -1.8663 26282TIP3 H235421 9.765 1.359 4.638 0.5608 -2.0189 -1.5695 26283TIP3 OH235422 1.371 5.683 4.537 0.0387 -0.3716 0.2967 26283TIP3 H135423 1.445 5.637 4.497 0.1337 -0.8604 1.0165 26283TIP3 H235424 1.390 5.683 4.630 -0.7959 -0.3784 0.4802 26284TIP3 OH235425 1.151 5.485 4.564 -0.2597 0.0616 -0.1004 26284TIP3 H135426 1.196 5.569 4.572 1.6891 -0.9988 0.5803 26284TIP3 H235427 1.166 5.442 4.648 -0.5932 -1.2700 -0.7012 26285TIP3 OH235428 5.688 8.370 13.187 0.0097 -0.7333 -0.0559 26285TIP3 H135429 5.629 8.396 13.116 0.3763 -0.5330 -0.2940 26285TIP3 H235430 5.761 8.432 13.180 0.8302 -1.7317 -0.5339 26286TIP3 OH235431 5.683 7.701 11.398 0.1713 -0.4777 -0.0213 26286TIP3 H135432 5.676 7.784 11.446 0.2579 -0.9214 0.7733 26286TIP3 H235433 5.771 7.669 11.418 -0.0269 -0.9843 0.0369 26287TIP3 OH235434 10.524 7.149 9.279 -0.2643 -0.2889 -0.6614 26287TIP3 H135435 10.472 7.159 9.199 -0.2760 0.1934 -0.5997 26287TIP3 H235436 10.462 7.160 9.350 -0.2616 -0.7668 -0.5851 26288TIP3 OH235437 9.095 1.157 10.612 -0.2584 0.0314 -0.2413 26288TIP3 H135438 9.013 1.185 10.571 -0.9386 -0.8243 0.4959 26288TIP3 H235439 9.076 1.070 10.647 0.6842 0.2087 0.7669 26289TIP3 OH235440 11.078 5.515 9.120 -0.2441 -0.0089 -0.4062 26289TIP3 H135441 11.141 5.496 9.190 -1.2543 -0.0532 0.5168 26289TIP3 H235442 11.076 5.611 9.115 0.5881 -0.0120 -1.1059 26290TIP3 OH235443 9.252 10.200 11.373 -0.2016 -0.6746 -0.0492 26290TIP3 H135444 9.157 10.211 11.384 -0.3298 -2.2282 0.7258 26290TIP3 H235445 9.288 10.210 11.461 0.1629 -1.5768 -0.0798 26291TIP3 OH235446 1.148 6.851 8.738 0.4784 0.1425 0.2007 26291TIP3 H135447 1.231 6.866 8.784 0.1233 -0.9597 1.2236 26291TIP3 H235448 1.170 6.790 8.668 0.9261 1.4769 -0.8837 26292TIP3 OH235449 8.065 2.812 9.691 0.4164 -0.3113 -0.4468 26292TIP3 H135450 8.157 2.832 9.709 0.3769 -1.4338 1.2446 26292TIP3 H235451 8.064 2.717 9.678 -0.7013 -0.5483 1.1377 26293TIP3 OH235452 11.021 10.067 12.689 -0.3595 0.2263 0.2360 26293TIP3 H135453 11.110 10.100 12.702 0.3800 -1.7131 0.4441 26293TIP3 H235454 11.033 9.988 12.637 -2.0574 0.3505 -0.3810 26294TIP3 OH235455 7.967 3.475 0.488 -0.4682 0.2521 -0.0053 26294TIP3 H135456 7.924 3.519 0.414 -1.0998 -0.8345 -0.3176 26294TIP3 H235457 7.915 3.395 0.501 0.0138 0.1181 1.2116 26295TIP3 OH235458 10.420 8.668 7.873 0.7669 -0.0876 -0.5599 26295TIP3 H135459 10.501 8.720 7.875 0.4826 0.5075 -2.4074 26295TIP3 H235460 10.450 8.578 7.879 1.3448 0.2063 1.6204 26296TIP3 OH235461 1.521 3.264 10.760 -0.0478 0.2700 0.6495 26296TIP3 H135462 1.466 3.229 10.830 0.1111 -0.8923 0.2149 26296TIP3 H235463 1.599 3.209 10.761 0.5201 1.0435 0.3737 26297TIP3 OH235464 6.967 6.813 4.478 -0.2033 0.5182 -0.2506 26297TIP3 H135465 6.947 6.729 4.520 0.7810 0.2873 -0.2292 26297TIP3 H235466 6.885 6.862 4.484 -1.2055 -0.9157 -1.4461 26298TIP3 OH235467 0.458 9.339 3.995 0.1883 0.3048 0.1634 26298TIP3 H135468 0.546 9.303 4.005 0.2727 0.5310 0.2411 26298TIP3 H235469 0.460 9.422 4.043 -1.3139 -1.6965 4.1138 26299TIP3 OH235470 5.362 8.061 8.674 0.2012 0.0187 -0.8717 26299TIP3 H135471 5.277 8.018 8.669 -0.8707 1.9856 -0.4677 26299TIP3 H235472 5.374 8.100 8.587 0.4362 0.1829 -0.7673 26300TIP3 OH235473 1.358 7.749 0.444 -0.1441 0.3735 0.1014 26300TIP3 H135474 1.324 7.702 0.519 1.1356 -0.3185 0.2772 26300TIP3 H235475 1.445 7.778 0.471 1.0453 -1.3350 -1.6336 26301TIP3 OH235476 3.591 9.092 12.304 -0.0865 -0.2384 0.1438 26301TIP3 H135477 3.613 9.019 12.246 -1.4221 -1.7988 1.4847 26301TIP3 H235478 3.608 9.059 12.392 1.3462 1.8654 0.7312 26302TIP3 OH235479 1.612 7.174 1.431 -0.2211 -0.3995 -0.4060 26302TIP3 H135480 1.688 7.116 1.433 1.4959 1.7076 0.7804 26302TIP3 H235481 1.538 7.119 1.454 1.4930 -1.9030 1.9521 26303TIP3 OH235482 2.958 5.773 9.028 -0.1255 -0.0049 0.0444 26303TIP3 H135483 2.903 5.774 8.949 -0.7981 1.3008 0.4954 26303TIP3 H235484 2.993 5.684 9.032 -2.1308 -0.8673 -0.3205 26304TIP3 OH235485 2.789 5.631 11.637 -0.6525 -0.0003 0.1644 26304TIP3 H135486 2.755 5.719 11.651 -0.1863 0.0860 0.7723 26304TIP3 H235487 2.747 5.578 11.705 -0.0858 -0.0204 0.5093 26305TIP3 OH235488 3.271 10.324 9.872 0.6738 0.3522 0.0154 26305TIP3 H135489 3.331 10.381 9.921 -0.4718 0.4424 1.3978 26305TIP3 H235490 3.265 10.245 9.926 0.2548 -0.0141 -0.5609 26306TIP3 OH235491 4.595 6.141 -0.009 0.1447 -0.1180 -0.3526 26306TIP3 H135492 4.626 6.220 0.036 0.0952 -0.3948 0.1789 26306TIP3 H235493 4.500 6.142 0.005 0.2865 -0.9579 0.8056 26307TIP3 OH235494 3.972 8.170 12.474 0.1681 -0.2544 -0.4580 26307TIP3 H135495 3.963 8.095 12.532 -1.1604 0.0180 -0.2842 26307TIP3 H235496 3.884 8.187 12.442 0.2916 1.7392 0.1421 26308TIP3 OH235497 7.724 1.862 10.905 0.7865 -0.5050 -0.0406 26308TIP3 H135498 7.682 1.853 10.991 0.6326 -1.0624 -0.1720 26308TIP3 H235499 7.806 1.813 10.914 -0.1608 -2.3131 -0.8329 26309TIP3 OH235500 4.638 7.489 9.773 0.5518 1.3531 0.5659 26309TIP3 H135501 4.581 7.458 9.703 1.4031 0.9141 0.0484 26309TIP3 H235502 4.670 7.573 9.743 1.1497 1.0297 0.2854 26310TIP3 OH235503 2.146 1.097 3.473 -0.0723 0.3295 -0.1587 26310TIP3 H135504 2.054 1.120 3.466 -0.1446 0.4643 1.0994 26310TIP3 H235505 2.189 1.177 3.504 0.3096 -0.0144 0.2200 26311TIP3 OH235506 6.463 4.691 4.503 -0.2140 0.0670 0.5098 26311TIP3 H135507 6.461 4.691 4.598 -1.9369 0.0209 0.5140 26311TIP3 H235508 6.476 4.783 4.479 2.2317 -0.1577 0.7416 26312TIP3 OH235509 4.381 4.970 4.060 0.0092 -0.2644 0.1888 26312TIP3 H135510 4.414 5.049 4.102 1.2165 -0.7176 0.1311 26312TIP3 H235511 4.362 4.997 3.971 -1.2987 0.3790 0.6336 26313TIP3 OH235512 5.827 7.154 3.549 0.0795 0.0452 -0.1869 26313TIP3 H135513 5.738 7.178 3.574 0.3734 1.7232 -0.6541 26313TIP3 H235514 5.883 7.213 3.600 0.9453 -1.0409 0.1608 26314TIP3 OH235515 5.845 7.986 9.460 0.1501 0.3085 0.0079 26314TIP3 H135516 5.770 7.926 9.458 -0.0119 0.4999 0.2760 26314TIP3 H235517 5.921 7.930 9.476 0.0079 0.1696 0.1891 26315TIP3 OH235518 1.020 1.475 0.416 -0.3707 -0.4060 -0.3550 26315TIP3 H135519 0.938 1.523 0.411 -0.4520 -0.6035 -1.1229 26315TIP3 H235520 1.059 1.485 0.329 0.7027 0.1853 0.1755 26316TIP3 OH235521 0.987 10.244 1.845 0.5578 0.0907 -0.2560 26316TIP3 H135522 1.007 10.242 1.939 1.2181 2.3662 -0.2872 26316TIP3 H235523 1.020 10.160 1.812 -0.9716 -1.4051 1.7299 26317TIP3 OH235524 3.508 11.091 1.974 -0.0236 -0.1901 0.5418 26317TIP3 H135525 3.473 11.080 2.062 0.5123 -0.1716 0.7584 26317TIP3 H235526 3.596 11.125 1.987 0.7910 -1.9692 0.0813 26318TIP3 OH235527 8.307 5.993 8.779 0.1626 0.2542 -0.0336 26318TIP3 H135528 8.305 5.941 8.859 3.6018 1.8777 1.2874 26318TIP3 H235529 8.230 6.049 8.785 1.2507 1.6308 3.1810 26319TIP3 OH235530 4.589 10.796 12.024 -0.4126 -0.1256 0.1647 26319TIP3 H135531 4.500 10.764 12.036 -0.5838 0.3462 0.1726 26319TIP3 H235532 4.578 10.885 11.989 0.0568 -0.3423 -0.5629 26320TIP3 OH235533 6.182 1.655 8.666 -0.2779 0.1479 0.1406 26320TIP3 H135534 6.176 1.603 8.586 -3.2245 -0.6758 0.7532 26320TIP3 H235535 6.124 1.729 8.651 2.5409 2.4571 -0.0460 26321TIP3 OH235536 2.490 7.110 8.603 0.0142 0.1930 -0.1381 26321TIP3 H135537 2.534 7.151 8.528 0.5564 -0.9402 -0.4582 26321TIP3 H235538 2.436 7.042 8.564 0.2692 -0.3770 0.4951 26322TIP3 OH235539 1.847 6.570 11.169 0.1109 -0.1869 -0.6271 26322TIP3 H135540 1.883 6.658 11.157 -0.8278 0.2051 -0.6562 26322TIP3 H235541 1.795 6.576 11.249 -1.0006 -0.3439 -1.3046 26323TIP3 OH235542 2.400 4.545 11.455 0.4153 0.0514 -0.0116 26323TIP3 H135543 2.397 4.527 11.549 2.4518 -0.2773 0.0447 26323TIP3 H235544 2.333 4.488 11.418 -0.7362 0.5158 1.2705 26324TIP3 OH235545 11.215 2.445 12.549 -0.0644 0.4709 -0.3131 26324TIP3 H135546 11.131 2.422 12.588 -0.8325 4.2197 0.7055 26324TIP3 H235547 11.279 2.427 12.618 -0.1143 -1.3623 -0.6991 26325TIP3 OH235548 11.256 0.202 12.467 -0.3175 -0.2134 0.8208 26325TIP3 H135549 11.292 0.198 12.556 -0.7712 0.4982 1.0406 26325TIP3 H235550 11.180 0.260 12.474 -0.6050 -0.4856 0.0512 26326TIP3 OH235551 2.225 4.892 2.032 0.0390 1.0795 0.0887 26326TIP3 H135552 2.167 4.936 2.095 -0.1369 0.0407 0.6807 26326TIP3 H235553 2.302 4.948 2.027 -0.5720 1.9305 0.1130 26327TIP3 OH235554 10.892 9.764 8.986 0.0555 0.1480 0.0482 26327TIP3 H135555 10.905 9.704 9.060 1.8329 1.7458 1.1244 26327TIP3 H235556 10.882 9.850 9.027 -2.5106 0.6526 -1.4580 26328TIP3 OH235557 9.990 7.933 4.037 0.0691 0.3141 -0.0245 26328TIP3 H135558 9.924 7.866 4.019 0.9894 -0.6198 -0.0172 26328TIP3 H235559 9.994 7.938 4.132 -0.5529 0.9568 -0.0241 26329TIP3 OH235560 6.057 0.266 8.683 0.2119 -0.0248 0.4482 26329TIP3 H135561 6.083 0.276 8.775 -0.7809 0.4550 0.6892 26329TIP3 H235562 6.060 0.171 8.668 0.5676 -0.0945 0.9244 26330TIP3 OH235563 11.791 11.072 0.959 0.3224 0.7590 -0.5997 26330TIP3 H135564 11.757 11.115 1.037 -1.0102 -0.0808 -0.6761 26330TIP3 H235565 11.853 11.135 0.921 -1.4932 2.6129 -0.6775 26331TIP3 OH235566 8.215 0.726 9.643 -0.3259 0.2489 0.7925 26331TIP3 H135567 8.289 0.760 9.693 -1.0617 -1.1574 3.0031 26331TIP3 H235568 8.231 0.631 9.639 -0.9333 0.1876 -0.5657 26332TIP3 OH235569 4.606 2.367 12.766 0.0391 0.1814 0.5092 26332TIP3 H135570 4.574 2.277 12.777 -0.0741 0.1651 0.0528 26332TIP3 H235571 4.571 2.414 12.842 0.1510 -0.1700 0.7836 26333TIP3 OH235572 4.999 8.006 10.926 0.1308 -0.0341 -0.2751 26333TIP3 H135573 5.076 7.989 10.981 0.9008 -0.0796 -1.3358 26333TIP3 H235574 4.944 7.929 10.938 -0.2710 0.4486 1.3027 26334TIP3 OH235575 9.374 7.058 8.626 -0.3520 -0.0588 0.3557 26334TIP3 H135576 9.292 7.074 8.578 -0.6511 0.5503 1.0664 26334TIP3 H235577 9.361 7.099 8.711 0.2671 -0.9409 0.8975 26335TIP3 OH235578 0.376 8.996 9.325 0.3295 0.3040 0.0944 26335TIP3 H135579 0.340 8.908 9.315 0.3705 0.0818 1.7272 26335TIP3 H235580 0.466 8.988 9.293 0.5565 -0.4281 0.8749 26336TIP3 OH235581 8.568 7.935 2.101 -0.1585 0.1174 0.3755 26336TIP3 H135582 8.618 7.917 2.021 -1.6687 -0.6142 -0.4569 26336TIP3 H235583 8.487 7.885 2.090 -0.8056 0.7551 1.9543 26337TIP3 OH235584 11.351 3.001 9.237 0.5240 1.2159 0.3392 26337TIP3 H135585 11.416 3.022 9.169 1.3611 -0.6576 0.4930 26337TIP3 H235586 11.398 3.017 9.319 0.2010 1.5073 0.4673 26338TIP3 OH235587 2.533 0.922 1.693 0.0140 -0.3475 0.1640 26338TIP3 H135588 2.549 0.854 1.628 0.9728 0.0657 -0.0415 26338TIP3 H235589 2.520 0.874 1.775 1.2534 -0.7715 0.1366 26339TIP3 OH235590 4.447 9.507 2.348 -0.1476 0.0868 0.6606 26339TIP3 H135591 4.525 9.493 2.295 -0.8779 0.8567 -0.6661 26339TIP3 H235592 4.469 9.469 2.433 1.9904 1.0827 0.6098 26340TIP3 OH235593 1.502 3.915 2.049 -0.6415 -0.0596 0.2529 26340TIP3 H135594 1.494 3.828 2.089 1.3216 -0.6527 -0.5478 26340TIP3 H235595 1.553 3.901 1.970 2.3566 2.1693 1.5823 26341TIP3 OH235596 0.966 11.243 9.330 -0.4174 0.4661 0.1384 26341TIP3 H135597 0.950 11.295 9.409 -1.2701 -0.7412 0.7748 26341TIP3 H235598 0.920 11.161 9.345 0.0920 -0.1031 -1.2785 26342TIP3 OH235599 1.335 8.240 9.682 0.2845 -0.0568 -0.2322 26342TIP3 H135600 1.381 8.291 9.749 0.7180 -0.5080 -0.1728 26342TIP3 H235601 1.245 8.273 9.683 0.5611 0.6915 -0.1991 26343TIP3 OH235602 4.834 5.290 1.085 -1.5622 -0.1917 -0.3429 26343TIP3 H135603 4.795 5.215 1.041 -1.0015 -0.7140 0.0275 26343TIP3 H235604 4.819 5.274 1.178 -2.5680 0.8072 -0.3177 26344TIP3 OH235605 7.855 6.050 1.315 0.0050 -0.1003 -0.8264 26344TIP3 H135606 7.797 6.126 1.317 -1.6750 -1.2117 -2.9080 26344TIP3 H235607 7.941 6.087 1.297 0.2880 1.6752 3.1724 26345TIP3 OH235608 2.377 2.403 8.838 0.5148 -0.2849 -0.0492 26345TIP3 H135609 2.318 2.328 8.838 0.2111 -0.0553 -0.7108 26345TIP3 H235610 2.420 2.401 8.753 -1.4870 1.7813 -1.2394 26346TIP3 OH235611 5.930 3.887 0.657 0.3414 0.2495 -0.1591 26346TIP3 H135612 5.857 3.937 0.620 0.5667 0.1203 -0.7796 26346TIP3 H235613 5.987 3.867 0.583 0.8595 0.0848 0.2698 26347TIP3 OH235614 4.151 6.268 12.233 0.8228 0.5836 -0.1436 26347TIP3 H135615 4.121 6.312 12.313 -1.1089 -0.1758 -0.4011 26347TIP3 H235616 4.132 6.176 12.249 0.1397 0.4544 -1.5824 26348TIP3 OH235617 9.700 3.934 12.413 -0.5832 -0.0625 0.4525 26348TIP3 H135618 9.652 3.921 12.495 -1.0999 1.9640 0.5119 26348TIP3 H235619 9.744 4.018 12.424 -1.0082 0.4554 -1.4968 26349TIP3 OH235620 6.897 0.270 2.671 0.4074 0.2606 -0.2248 26349TIP3 H135621 6.902 0.180 2.640 -1.1983 0.1444 -0.2536 26349TIP3 H235622 6.975 0.312 2.635 -0.8423 -0.0892 -3.7359 26350TIP3 OH235623 9.015 2.978 12.235 -0.6876 0.1087 0.0710 26350TIP3 H135624 9.055 2.913 12.293 1.0241 1.4406 0.4485 26350TIP3 H235625 9.008 2.933 12.150 2.0125 -0.1147 -0.1155 26351TIP3 OH235626 9.699 5.398 11.128 0.3194 0.1914 -0.2832 26351TIP3 H135627 9.743 5.345 11.195 0.4971 2.1312 1.2283 26351TIP3 H235628 9.720 5.354 11.046 0.7442 -1.8571 0.8382 26352TIP3 OH235629 6.743 4.130 0.351 -0.1704 0.0469 0.7059 26352TIP3 H135630 6.666 4.132 0.294 0.1396 0.0684 0.2810 26352TIP3 H235631 6.793 4.208 0.326 0.7086 -0.7375 -0.0453 26353TIP3 OH235632 4.521 7.347 0.491 -0.4155 0.2514 1.0716 26353TIP3 H135633 4.440 7.301 0.512 -0.8071 -0.0357 -0.8918 26353TIP3 H235634 4.500 7.400 0.414 0.6582 1.9762 1.9008 26354TIP3 OH235635 6.361 5.348 12.886 -1.1042 -0.1828 0.2468 26354TIP3 H135636 6.320 5.275 12.932 0.5044 -1.1118 0.2989 26354TIP3 H235637 6.413 5.307 12.817 -1.3077 1.0177 -0.6647 26355TIP3 OH235638 9.402 9.493 12.539 -0.0492 -0.2730 0.1188 26355TIP3 H135639 9.331 9.539 12.584 -0.7356 -1.0359 -0.1594 26355TIP3 H235640 9.446 9.561 12.487 -0.6515 0.1863 0.1989 26356TIP3 OH235641 9.133 1.367 0.721 -0.2845 0.6977 0.1962 26356TIP3 H135642 9.047 1.386 0.758 -1.3811 1.7178 -2.5739 26356TIP3 H235643 9.123 1.283 0.677 -0.0490 1.0617 -0.5784 26357TIP3 OH235644 7.214 9.601 3.605 -0.0637 0.0649 -0.4289 26357TIP3 H135645 7.255 9.561 3.682 0.2380 -1.4997 -1.3512 26357TIP3 H235646 7.269 9.573 3.532 -0.6501 1.0733 -1.2717 26358TIP3 OH235647 7.585 2.936 0.593 -0.7014 -0.0233 -0.0320 26358TIP3 H135648 7.618 2.919 0.505 -1.6595 -1.2847 -0.1795 26358TIP3 H235649 7.553 3.027 0.589 0.0737 0.2297 -0.7116 26359TIP3 OH235650 2.262 8.765 9.529 -0.1999 -0.1989 0.0956 26359TIP3 H135651 2.301 8.696 9.583 -0.2753 -1.7498 -1.7636 26359TIP3 H235652 2.170 8.764 9.553 0.0089 0.1707 0.9888 26360TIP3 OH235653 1.870 6.648 13.021 -0.0061 -0.5829 -0.0528 26360TIP3 H135654 1.832 6.691 13.097 -2.1659 -1.6264 -0.4509 26360TIP3 H235655 1.814 6.676 12.948 1.2676 -0.5771 -1.0565 26361TIP3 OH235656 6.652 11.199 12.766 -0.2625 -0.0513 -0.3223 26361TIP3 H135657 6.647 11.276 12.823 -0.8952 1.2656 -2.0594 26361TIP3 H235658 6.635 11.125 12.824 -2.5399 1.3391 0.9435 26362TIP3 OH235659 6.809 11.021 3.251 -0.0640 -0.0384 -0.0813 26362TIP3 H135660 6.785 10.928 3.248 1.6270 -0.5030 -0.3436 26362TIP3 H235661 6.745 11.063 3.193 0.5192 -1.3920 -1.8162 26363TIP3 OH235662 3.543 4.495 3.851 0.3111 0.2048 -0.4468 26363TIP3 H135663 3.491 4.441 3.911 -1.2765 1.9291 -0.1989 26363TIP3 H235664 3.486 4.568 3.829 2.8933 2.6291 0.4356 26364TIP3 OH235665 5.743 7.193 9.585 -0.2519 0.1199 0.6405 26364TIP3 H135666 5.695 7.119 9.623 1.0245 -0.9115 0.3120 26364TIP3 H235667 5.716 7.194 9.493 -0.2308 0.0250 0.6331 26365TIP3 OH235668 7.831 7.330 4.442 -0.6247 -0.6427 0.4398 26365TIP3 H135669 7.827 7.388 4.517 -0.8086 -0.3168 0.1792 26365TIP3 H235670 7.925 7.321 4.423 -0.6113 2.5893 -1.8210 26366TIP3 OH235671 1.030 8.561 11.011 0.3134 0.0196 0.2705 26366TIP3 H135672 1.035 8.651 10.978 1.4911 0.1896 0.8353 26366TIP3 H235673 1.110 8.551 11.064 1.1358 -1.9274 -1.2093 26367TIP3 OH235674 4.453 5.533 1.128 0.2055 -0.3225 -0.1382 26367TIP3 H135675 4.509 5.546 1.051 -0.7887 0.1394 -0.8013 26367TIP3 H235676 4.459 5.615 1.177 -1.9776 0.8099 -1.6227 26368TIP3 OH235677 4.746 2.436 1.367 -0.1663 -0.0324 0.3886 26368TIP3 H135678 4.788 2.502 1.311 0.0392 -0.3675 0.1448 26368TIP3 H235679 4.715 2.485 1.443 2.0177 -0.0154 1.3345 26369TIP3 OH235680 2.029 1.662 2.264 0.1188 0.2274 0.5376 26369TIP3 H135681 1.996 1.670 2.175 0.3138 -0.6657 0.3792 26369TIP3 H235682 1.960 1.615 2.311 -0.6844 2.0258 1.2705 26370TIP3 OH235683 6.409 6.198 3.107 -0.1414 0.1545 0.0725 26370TIP3 H135684 6.417 6.263 3.177 -3.7898 -0.5067 1.3123 26370TIP3 H235685 6.336 6.228 3.054 -0.2697 -1.6263 -0.8439 26371TIP3 OH235686 9.048 4.086 4.016 -0.7314 -0.6455 0.6094 26371TIP3 H135687 8.996 4.151 4.063 -0.1248 -0.1061 0.5398 26371TIP3 H235688 9.137 4.097 4.049 -0.2112 0.0273 -0.9293 26372TIP3 OH235689 11.034 9.162 9.226 0.7598 -0.1274 -0.2829 26372TIP3 H135690 11.025 9.118 9.310 1.5883 -3.2575 -1.6505 26372TIP3 H235691 11.100 9.110 9.179 0.9905 2.0048 -2.5416 26373TIP3 OH235692 6.573 6.414 12.360 -0.5558 -0.7216 -0.1365 26373TIP3 H135693 6.583 6.433 12.266 1.6578 3.4676 0.7075 26373TIP3 H235694 6.499 6.468 12.388 2.3764 2.9514 1.3590 26374TIP3 OH235695 11.268 4.965 0.160 -0.1851 -0.0705 -0.3238 26374TIP3 H135696 11.244 5.037 0.219 -1.2831 -0.0214 -0.8069 26374TIP3 H235697 11.263 5.004 0.073 1.3050 -0.1769 -0.4777 26375TIP3 OH235698 6.783 7.929 4.634 -0.1624 -0.6887 -0.4295 26375TIP3 H135699 6.809 7.860 4.696 -2.9482 0.4257 2.2068 26375TIP3 H235700 6.795 8.010 4.683 -3.3131 0.1854 -0.9049 26376TIP3 OH235701 8.224 9.468 9.379 -0.2496 -0.8620 -0.0511 26376TIP3 H135702 8.235 9.483 9.473 -0.6856 -1.0629 0.0348 26376TIP3 H235703 8.131 9.450 9.369 -0.0671 -1.6412 -0.4090 26377TIP3 OH235704 0.845 5.175 12.776 -0.0011 -0.0855 -0.7215 26377TIP3 H135705 0.757 5.213 12.779 -0.2756 -0.6514 -1.3797 26377TIP3 H235706 0.888 5.208 12.855 -1.2130 -0.7861 0.2616 26378TIP3 OH235707 8.444 5.428 0.890 0.8057 -0.0529 0.8303 26378TIP3 H135708 8.443 5.498 0.956 0.6524 -1.7396 2.7151 26378TIP3 H235709 8.388 5.461 0.819 0.0363 1.3629 2.0359 26379TIP3 OH235710 11.129 5.784 12.549 0.7599 -0.1115 -0.0629 26379TIP3 H135711 11.128 5.876 12.526 1.1946 0.0649 0.5978 26379TIP3 H235712 11.053 5.747 12.505 1.2813 0.3034 -1.3473 26380TIP3 OH235713 8.506 3.120 11.203 0.0172 -0.3064 0.5108 26380TIP3 H135714 8.543 3.136 11.116 -0.5008 1.6143 0.6091 26380TIP3 H235715 8.413 3.105 11.186 0.1569 -1.3940 0.6227 26381TIP3 OH235716 4.600 2.673 3.345 -0.4940 0.2580 0.3134 26381TIP3 H135717 4.630 2.715 3.264 1.0650 0.5298 0.9977 26381TIP3 H235718 4.633 2.584 3.339 0.1091 0.4314 0.8677 26382TIP3 OH235719 0.349 7.365 4.491 0.5796 -0.0974 0.3747 26382TIP3 H135720 0.304 7.419 4.426 -0.5368 -0.2995 0.9526 26382TIP3 H235721 0.302 7.282 4.489 0.9072 -0.3037 1.0248 26383TIP3 OH235722 8.076 11.653 11.464 -0.7389 -0.2417 0.9058 26383TIP3 H135723 8.036 11.718 11.521 -0.2883 -0.2255 1.2058 26383TIP3 H235724 8.035 11.668 11.379 1.7026 2.7273 0.0446 26384TIP3 OH235725 11.034 5.829 3.389 0.3405 0.5712 -0.5628 26384TIP3 H135726 11.051 5.743 3.351 -0.0692 -0.6045 1.7731 26384TIP3 H235727 11.084 5.890 3.333 1.4064 -1.2555 -1.6980 26385TIP3 OH235728 6.027 6.648 0.972 -0.0665 -0.3498 0.2802 26385TIP3 H135729 6.028 6.733 0.929 1.0272 -1.2729 -1.6571 26385TIP3 H235730 5.952 6.603 0.934 0.8037 -1.1167 -0.5635 26386TIP3 OH235731 4.244 1.098 1.117 0.3776 0.1426 -0.3516 26386TIP3 H135732 4.208 1.031 1.059 1.7412 0.7718 -2.0165 26386TIP3 H235733 4.258 1.052 1.200 -0.0152 -1.2704 -1.0251 26387TIP3 OH235734 7.263 8.855 0.295 -0.2568 -0.1182 -0.7983 26387TIP3 H135735 7.323 8.808 0.353 -1.6494 1.1083 1.8232 26387TIP3 H235736 7.306 8.939 0.280 -0.1981 -0.1864 -1.0134 26388TIP3 OH235737 10.344 3.158 12.517 0.2438 0.1361 0.0095 26388TIP3 H135738 10.327 3.081 12.571 -0.2921 1.0719 1.2077 26388TIP3 H235739 10.264 3.169 12.464 -0.1445 0.5238 0.6659 26389TIP3 OH235740 9.579 6.919 8.224 0.3843 0.0692 -0.5412 26389TIP3 H135741 9.540 6.982 8.283 0.6763 -0.6073 0.4055 26389TIP3 H235742 9.669 6.949 8.212 0.1856 0.4691 -1.0263 26390TIP3 OH235743 10.099 4.052 4.541 -0.9375 0.1348 -0.4972 26390TIP3 H135744 10.109 4.145 4.521 0.0566 0.0616 -0.4186 26390TIP3 H235745 10.150 4.008 4.473 0.4055 -0.2288 0.6862 26391TIP3 OH235746 10.059 8.911 9.180 0.3212 -0.3557 0.3385 26391TIP3 H135747 10.077 8.951 9.265 0.7660 -0.3102 0.2274 26391TIP3 H235748 10.131 8.849 9.166 0.8111 0.3590 -0.4443 26392TIP3 OH235749 3.213 3.464 1.622 0.6109 0.1970 -0.0440 26392TIP3 H135750 3.126 3.427 1.637 0.7389 -0.1641 -0.1886 26392TIP3 H235751 3.274 3.394 1.646 0.9019 0.8510 1.2250 26393TIP3 OH235752 11.005 1.969 11.633 0.0536 0.0383 0.4376 26393TIP3 H135753 11.087 1.951 11.678 0.2868 -0.6950 -0.2561 26393TIP3 H235754 10.949 1.894 11.655 -0.5164 0.6337 1.0782 26394TIP3 OH235755 9.703 9.279 0.906 0.3044 -0.1671 0.1195 26394TIP3 H135756 9.699 9.259 0.813 0.5303 -2.7504 0.5854 26394TIP3 H235757 9.795 9.300 0.922 0.0602 1.3860 -0.4026 26395TIP3 OH235758 2.449 9.681 11.131 0.4948 -0.2543 -0.0158 26395TIP3 H135759 2.524 9.684 11.191 0.1845 0.0832 0.3616 26395TIP3 H235760 2.393 9.613 11.166 1.7054 -2.1888 -1.6201 26396TIP3 OH235761 11.005 9.608 0.626 -0.1124 -0.4444 -0.2690 26396TIP3 H135762 10.924 9.561 0.646 0.0943 -0.0410 1.7710 26396TIP3 H235763 11.035 9.570 0.544 -1.0438 -2.4053 0.2306 26397TIP3 OH235764 1.649 11.028 3.944 0.5024 0.0912 1.0195 26397TIP3 H135765 1.652 11.051 3.852 -1.0929 -0.2183 0.8636 26397TIP3 H235766 1.560 11.051 3.972 0.4561 -1.2517 2.0754 26398TIP3 OH235767 7.578 0.183 10.474 0.4140 0.5433 0.3493 26398TIP3 H135768 7.498 0.228 10.446 0.0308 -0.6420 -0.5707 26398TIP3 H235769 7.572 0.180 10.569 -0.3309 1.0456 0.3256 26399TIP3 OH235770 2.057 1.191 10.878 -0.1087 0.8096 -0.1721 26399TIP3 H135771 2.040 1.280 10.848 0.0600 0.3468 -1.7198 26399TIP3 H235772 2.101 1.148 10.805 -2.1687 -1.2098 -0.3538 26400TIP3 OH235773 3.301 6.844 2.931 -0.6394 -0.2308 0.0362 26400TIP3 H135774 3.347 6.911 2.881 -0.2906 1.2129 2.1658 26400TIP3 H235775 3.275 6.779 2.866 2.0299 0.2307 -1.6506 26401TIP3 OH235776 11.616 8.647 1.712 0.2704 0.2222 0.2419 26401TIP3 H135777 11.676 8.718 1.733 2.3266 -0.7739 -1.7743 26401TIP3 H235778 11.646 8.573 1.764 0.4788 -0.1427 -0.3829 26402TIP3 OH235779 10.208 8.435 11.771 -0.2622 -0.1999 0.0576 26402TIP3 H135780 10.219 8.527 11.794 -0.4151 -0.0005 -0.6266 26402TIP3 H235781 10.156 8.437 11.690 -2.3484 -0.9660 1.2939 26403TIP3 OH235782 5.607 10.552 0.358 -0.1309 0.2920 0.1989 26403TIP3 H135783 5.585 10.459 0.353 -0.7313 0.3998 0.6393 26403TIP3 H235784 5.532 10.592 0.403 0.3152 0.9185 0.4067 26404TIP3 OH235785 8.541 10.660 12.572 0.8361 -0.3845 -0.5760 26404TIP3 H135786 8.619 10.606 12.560 0.4840 -0.8285 -0.8819 26404TIP3 H235787 8.516 10.685 12.484 0.1649 -0.9093 -0.5383 26405TIP3 OH235788 2.360 6.508 2.807 0.1639 -0.0536 -0.0827 26405TIP3 H135789 2.315 6.423 2.808 1.2569 -0.6994 2.4414 26405TIP3 H235790 2.441 6.492 2.759 0.4772 -0.5467 0.5858 26406TIP3 OH235791 5.679 2.570 0.151 -0.9087 -0.0436 0.1080 26406TIP3 H135792 5.740 2.622 0.100 -0.9350 -1.6873 -1.7027 26406TIP3 H235793 5.733 2.530 0.219 -0.0190 -1.0254 -1.1255 26407TIP3 OH235794 6.235 4.253 8.988 -0.1122 -0.2959 -0.2513 26407TIP3 H135795 6.262 4.161 8.977 0.1158 -0.7477 3.1883 26407TIP3 H235796 6.317 4.300 9.002 -0.2784 0.4159 -1.4889 26408TIP3 OH235797 7.179 7.682 4.990 0.4034 -0.2016 -0.1084 26408TIP3 H135798 7.229 7.618 5.040 0.7478 -1.1089 -1.5585 26408TIP3 H235799 7.241 7.752 4.971 0.0535 0.5510 1.3926 26409TIP3 OH235800 0.958 8.516 10.008 -0.2773 -0.3855 0.6900 26409TIP3 H135801 1.022 8.571 9.963 -0.4089 0.2478 1.2572 26409TIP3 H235802 0.873 8.558 9.990 -0.5308 -1.1353 0.0606 26410TIP3 OH235803 3.793 6.588 1.696 0.5309 -0.0192 0.1279 26410TIP3 H135804 3.704 6.573 1.663 1.0428 -2.5749 -0.3289 26410TIP3 H235805 3.831 6.652 1.636 -0.8675 0.8786 0.1573 26411TIP3 OH235806 4.944 2.440 8.466 -0.4664 0.0100 -0.1323 26411TIP3 H135807 5.029 2.482 8.478 -0.1340 -0.7502 0.2264 26411TIP3 H235808 4.912 2.425 8.555 -1.8723 2.0272 -0.2420 26412TIP3 OH235809 10.457 6.663 2.044 0.5076 -0.5094 0.0406 26412TIP3 H135810 10.398 6.607 1.994 -0.6207 0.1104 0.6534 26412TIP3 H235811 10.421 6.751 2.035 1.3000 -0.1292 0.4799 26413TIP3 OH235812 6.375 4.324 4.205 -0.1939 0.4336 -0.0141 26413TIP3 H135813 6.462 4.289 4.187 -0.2866 -1.9977 3.3684 26413TIP3 H235814 6.390 4.416 4.227 1.1823 0.5804 -1.3898 26414TIP3 OH235815 4.412 8.557 4.446 0.1499 -0.6944 -0.3902 26414TIP3 H135816 4.481 8.622 4.438 -0.7672 0.3953 0.2711 26414TIP3 H235817 4.436 8.489 4.382 2.1809 -0.7131 0.3112 26415TIP3 OH235818 7.066 7.243 10.679 0.2027 -0.5688 0.0512 26415TIP3 H135819 7.124 7.199 10.619 -2.2744 -1.6639 -1.7038 26415TIP3 H235820 7.004 7.176 10.708 -3.0679 1.2967 -1.9071 26416TIP3 OH235821 3.301 5.001 9.186 -0.3965 -0.0765 -0.0241 26416TIP3 H135822 3.250 4.960 9.256 1.3084 0.4791 1.6399 26416TIP3 H235823 3.386 5.021 9.227 -0.1494 2.4350 -1.5682 26417TIP3 OH235824 6.452 3.871 3.474 0.4750 0.1409 0.3020 26417TIP3 H135825 6.404 3.796 3.438 1.4846 -1.3884 1.9598 26417TIP3 H235826 6.384 3.934 3.498 -0.4219 -0.3700 -0.8278 26418TIP3 OH235827 10.490 4.626 8.604 0.1185 -0.5425 0.0377 26418TIP3 H135828 10.487 4.721 8.595 1.9330 -0.5570 -1.1271 26418TIP3 H235829 10.423 4.594 8.543 -1.6039 -0.0100 1.5755 26419TIP3 OH235830 5.452 10.447 11.925 -0.4495 -0.0009 0.0957 26419TIP3 H135831 5.412 10.487 11.848 1.0890 1.9134 0.2031 26419TIP3 H235832 5.416 10.496 11.999 0.3236 0.2068 0.3478 26420TIP3 OH235833 6.962 11.446 1.002 -0.2248 0.0724 -0.3534 26420TIP3 H135834 6.983 11.355 0.982 0.4755 0.3899 -1.0721 26420TIP3 H235835 6.940 11.485 0.918 2.7835 1.4257 -0.6397 26421TIP3 OH235836 0.041 4.027 11.593 -0.2507 0.2547 -0.7964 26421TIP3 H135837 -0.041 4.067 11.565 -0.4170 -0.2098 -0.9865 26421TIP3 H235838 0.057 4.063 11.681 -1.2122 -0.4545 -0.3176 26422TIP3 OH235839 6.845 8.307 10.348 -0.3469 0.6452 0.6877 26422TIP3 H135840 6.892 8.276 10.426 -0.8045 1.7269 1.4180 26422TIP3 H235841 6.913 8.319 10.282 -0.2697 -3.4061 -0.2429 26423TIP3 OH235842 11.030 7.272 4.438 -0.1928 0.4173 -0.2074 26423TIP3 H135843 11.122 7.263 4.413 -0.9060 -0.3127 -2.8935 26423TIP3 H235844 11.029 7.345 4.500 2.1551 0.5907 -0.2856 26424TIP3 OH235845 5.507 3.604 1.991 0.2380 0.4602 0.0397 26424TIP3 H135846 5.558 3.530 1.959 -0.5786 -0.3200 0.5008 26424TIP3 H235847 5.433 3.610 1.930 1.0402 1.8394 -0.8728 26425TIP3 OH235848 4.676 7.416 8.921 0.3806 -0.0088 -0.0294 26425TIP3 H135849 4.663 7.468 8.842 -0.9643 -0.7682 -0.3358 26425TIP3 H235850 4.651 7.474 8.993 0.0751 0.1635 -0.2760 26426TIP3 OH235851 4.546 7.455 10.444 -0.7525 -0.3889 -0.3436 26426TIP3 H135852 4.568 7.535 10.491 0.6132 -0.3108 -1.0779 26426TIP3 H235853 4.531 7.390 10.513 -3.8654 0.9027 0.3546 26427TIP3 OH235854 3.875 2.833 1.518 0.1550 0.1682 0.3814 26427TIP3 H135855 3.814 2.760 1.510 1.3776 -0.8512 0.0131 26427TIP3 H235856 3.936 2.821 1.445 -0.6395 2.5938 -0.7812 26428TIP3 OH235857 1.257 5.671 8.435 0.2526 0.2156 -0.3993 26428TIP3 H135858 1.209 5.684 8.353 -0.1362 -0.4060 -0.2808 26428TIP3 H235859 1.348 5.687 8.412 -0.0662 2.2160 -0.4476 26429TIP3 OH235860 4.033 8.976 2.733 -0.5823 -0.3118 0.2749 26429TIP3 H135861 4.083 9.057 2.741 -0.8085 0.0696 -1.6455 26429TIP3 H235862 3.942 9.002 2.749 -0.6638 -0.1551 -0.4120 26430TIP3 OH235863 2.197 3.981 1.557 0.0001 0.1653 0.4614 26430TIP3 H135864 2.166 4.071 1.559 -0.3064 0.1076 -0.6142 26430TIP3 H235865 2.224 3.967 1.466 -1.1407 -1.1953 0.2792 26431TIP3 OH235866 1.457 6.971 8.278 -0.6997 0.4746 -0.6490 26431TIP3 H135867 1.518 7.031 8.235 0.2983 -0.2756 -0.3267 26431TIP3 H235868 1.464 6.890 8.228 -1.7098 0.4829 -0.8208 26432TIP3 OH235869 6.223 2.158 9.700 -0.2351 0.3534 -0.0030 26432TIP3 H135870 6.293 2.134 9.639 1.7138 2.1352 1.4055 26432TIP3 H235871 6.176 2.229 9.656 0.0520 0.4467 -0.1604 26433TIP3 OH235872 3.934 10.173 12.305 -0.4619 0.4100 0.3962 26433TIP3 H135873 3.869 10.224 12.256 0.1249 -0.6414 -1.5615 26433TIP3 H235874 3.993 10.138 12.238 0.1285 -1.4720 1.8244 26434TIP3 OH235875 0.650 6.001 9.501 0.0620 0.2059 -0.5677 26434TIP3 H135876 0.651 5.923 9.557 2.0756 0.9040 0.4796 26434TIP3 H235877 0.559 6.012 9.477 -0.5283 -1.4767 0.7039 26435TIP3 OH235878 2.361 9.204 2.888 0.1201 0.2646 0.6499 26435TIP3 H135879 2.317 9.129 2.847 -0.8576 0.7224 0.8337 26435TIP3 H235880 2.300 9.233 2.956 -0.0709 1.9589 -0.1888 26436TIP3 OH235881 4.957 6.077 2.096 -0.4347 -0.2654 -0.3208 26436TIP3 H135882 4.906 6.140 2.146 -0.7286 -0.9398 0.2431 26436TIP3 H235883 4.948 5.995 2.144 0.1319 -0.6890 -0.9158 26437TIP3 OH235884 5.192 11.167 1.774 0.2922 -0.2181 0.2215 26437TIP3 H135885 5.222 11.077 1.790 -1.4113 -1.0047 -0.7518 26437TIP3 H235886 5.269 11.211 1.739 1.3015 -1.1406 1.1536 26438TIP3 OH235887 3.190 2.622 9.724 0.7460 -0.3282 -0.3550 26438TIP3 H135888 3.138 2.687 9.676 -0.1485 -0.4919 0.3593 26438TIP3 H235889 3.159 2.538 9.691 0.8380 -0.4203 -0.2045 26439TIP3 OH235890 6.783 2.923 10.364 -0.0758 -0.5117 -0.5648 26439TIP3 H135891 6.855 2.976 10.398 1.1192 -1.7916 -0.9905 26439TIP3 H235892 6.731 2.984 10.311 1.5263 0.1560 -1.4638 26440TIP3 OH235893 9.302 7.845 3.920 0.1279 0.5355 -0.6305 26440TIP3 H135894 9.313 7.755 3.949 0.4377 1.0731 1.0495 26440TIP3 H235895 9.388 7.885 3.933 -0.4114 1.4687 0.2088 26441TIP3 OH235896 7.623 5.401 2.124 -0.2552 0.4942 -0.0087 26441TIP3 H135897 7.697 5.418 2.066 -0.5897 -0.9934 -0.9276 26441TIP3 H235898 7.657 5.416 2.212 1.3402 -0.8028 -0.3676 26442TIP3 OH235899 0.221 7.945 1.339 -0.0178 0.4021 -0.0745 26442TIP3 H135900 0.249 8.027 1.380 -0.5089 -0.1947 1.5610 26442TIP3 H235901 0.132 7.931 1.371 0.2508 -1.0335 0.1413 26443TIP3 OH235902 6.463 4.505 12.462 -0.7388 -0.1077 0.4329 26443TIP3 H135903 6.455 4.424 12.512 -0.6227 0.9029 2.1587 26443TIP3 H235904 6.555 4.509 12.437 -0.9334 -0.9499 -0.5077 26444TIP3 OH235905 0.712 0.739 8.877 0.0020 0.2491 0.0141 26444TIP3 H135906 0.733 0.821 8.920 1.4169 0.3489 -0.7759 26444TIP3 H235907 0.617 0.736 8.874 -0.0732 1.9077 -0.0245 26445TIP3 OH235908 7.354 5.253 10.924 0.3599 0.3561 -0.0191 26445TIP3 H135909 7.303 5.231 11.002 -1.1406 -0.3266 -1.1303 26445TIP3 H235910 7.365 5.348 10.929 -0.0237 0.3651 0.8539 26446TIP3 OH235911 4.710 3.634 4.770 0.4661 -0.6034 0.0744 26446TIP3 H135912 4.623 3.595 4.779 0.1395 0.1345 0.1375 26446TIP3 H235913 4.768 3.574 4.817 -0.0585 -0.8987 0.3534 26447TIP3 OH235914 2.221 0.805 11.085 0.5327 -0.1263 0.3015 26447TIP3 H135915 2.213 0.780 11.177 -0.2124 1.6410 0.7539 26447TIP3 H235916 2.314 0.827 11.074 0.6397 -0.4233 0.6027 26448TIP3 OH235917 4.118 11.730 0.250 0.2816 -0.2106 -0.1767 26448TIP3 H135918 4.069 11.774 0.180 2.0145 0.4466 -1.0544 26448TIP3 H235919 4.170 11.664 0.204 -2.5389 -3.6654 1.1316 26449TIP3 OH235920 7.642 8.745 2.070 -0.0404 -0.1340 -0.6049 26449TIP3 H135921 7.561 8.718 2.028 -0.4970 0.1219 0.0936 26449TIP3 H235922 7.664 8.829 2.029 -0.1494 -0.1845 -0.7665 26450TIP3 OH235923 4.405 0.616 12.328 0.3348 0.3194 0.4875 26450TIP3 H135924 4.388 0.554 12.257 -0.3598 -0.1815 1.0710 26450TIP3 H235925 4.495 0.598 12.355 0.1349 -0.4649 0.6688 26451TIP3 OH235926 5.070 8.388 9.519 -0.2289 0.6475 0.2970 26451TIP3 H135927 5.116 8.333 9.455 -0.9394 -0.1624 0.4686 26451TIP3 H235928 5.133 8.457 9.541 2.0553 -1.9959 2.7053 26452TIP3 OH235929 2.476 2.308 0.706 0.2851 0.0603 -0.2621 26452TIP3 H135930 2.383 2.321 0.686 0.3546 -0.0945 -0.7060 26452TIP3 H235931 2.522 2.359 0.640 0.5478 -1.6839 -1.5170 26453TIP3 OH235932 3.767 1.818 12.013 -0.2569 -0.4157 -0.0661 26453TIP3 H135933 3.711 1.861 11.948 1.1555 0.3177 -0.8461 26453TIP3 H235934 3.761 1.724 11.992 -1.3885 -0.3765 0.0458 26454TIP3 OH235935 7.606 9.337 12.579 0.1267 0.3269 -0.0209 26454TIP3 H135936 7.670 9.360 12.512 0.3071 -0.4614 -0.1232 26454TIP3 H235937 7.627 9.247 12.603 -0.6162 0.2372 0.3198 26455TIP3 OH235938 5.233 2.891 11.176 0.1536 -0.5680 -0.5599 26455TIP3 H135939 5.223 2.986 11.165 2.4985 -0.3507 -1.1854 26455TIP3 H235940 5.177 2.853 11.109 -0.8431 0.3400 -0.2766 26456TIP3 OH235941 2.313 6.833 4.609 0.0461 0.7193 -0.4887 26456TIP3 H135942 2.226 6.803 4.636 0.1428 0.5325 -0.3838 26456TIP3 H235943 2.316 6.925 4.634 0.0426 0.6111 -0.0900 26457TIP3 OH235944 8.167 3.468 9.958 -0.2949 0.1869 0.1960 26457TIP3 H135945 8.099 3.511 9.906 0.9969 2.8503 0.5420 26457TIP3 H235946 8.192 3.534 10.024 3.6111 -0.0455 -0.8201 26458TIP3 OH235947 1.618 3.258 11.845 -0.1133 0.3066 0.0256 26458TIP3 H135948 1.654 3.288 11.929 -2.7008 0.4025 1.1957 26458TIP3 H235949 1.647 3.324 11.782 0.4894 1.1795 1.1662 26459TIP3 OH235950 5.520 0.543 9.132 0.1208 -0.1092 -0.2873 26459TIP3 H135951 5.540 0.542 9.226 0.5054 1.1340 -0.3445 26459TIP3 H235952 5.547 0.457 9.101 -0.1781 -0.6076 0.7703 26460TIP3 OH235953 8.215 2.023 11.074 -0.1187 -0.4476 0.1371 26460TIP3 H135954 8.151 2.056 11.136 -0.1224 -1.3831 0.6479 26460TIP3 H235955 8.293 2.006 11.127 0.0230 -0.8392 -0.1931 26461TIP3 OH235956 11.525 4.883 10.848 0.0017 -0.0518 -0.6069 26461TIP3 H135957 11.463 4.855 10.781 -1.0325 -0.5302 0.4947 26461TIP3 H235958 11.610 4.851 10.818 -0.2266 0.8242 -2.2656 26462TIP3 OH235959 10.141 11.643 0.542 0.4254 -0.5240 0.3635 26462TIP3 H135960 10.073 11.620 0.606 -0.9209 1.5605 -0.1996 26462TIP3 H235961 10.174 11.728 0.571 0.1210 0.2482 -1.4020 26463TIP3 OH235962 2.819 1.443 0.382 0.2056 0.5283 -0.2345 26463TIP3 H135963 2.756 1.514 0.368 0.0372 0.4487 0.0930 26463TIP3 H235964 2.855 1.425 0.296 1.0037 1.7090 -0.1732 26464TIP3 OH235965 5.452 2.334 9.978 0.1999 -0.1043 -0.4184 26464TIP3 H135966 5.476 2.306 9.889 -0.4586 1.8786 -1.2666 26464TIP3 H235967 5.526 2.387 10.007 0.3977 -0.7225 0.2268 26465TIP3 OH235968 7.004 5.825 9.767 -0.2665 0.2979 -0.2300 26465TIP3 H135969 6.943 5.884 9.723 -1.7418 0.3258 1.7380 26465TIP3 H235970 7.059 5.883 9.821 -0.2412 0.0522 0.0117 26466TIP3 OH235971 9.955 1.688 11.337 0.0055 -0.0398 -0.5169 26466TIP3 H135972 10.014 1.729 11.274 2.7313 0.3479 2.0666 26466TIP3 H235973 9.953 1.596 11.311 3.3060 -0.4521 0.2267 26467TIP3 OH235974 0.520 7.677 10.623 0.6319 -0.1037 0.3521 26467TIP3 H135975 0.435 7.687 10.666 0.4771 -2.0508 0.5684 26467TIP3 H235976 0.534 7.582 10.620 3.0788 0.1891 0.8712 26468TIP3 OH235977 10.116 11.693 3.732 0.0128 -0.0249 -0.1806 26468TIP3 H135978 10.108 11.788 3.726 1.0097 0.0683 -0.1951 26468TIP3 H235979 10.054 11.659 3.668 -0.5177 0.6098 -0.0102 26469TIP3 OH235980 6.574 9.232 10.908 0.7483 -0.0656 -0.7100 26469TIP3 H135981 6.617 9.318 10.913 0.7718 0.0676 -2.5097 26469TIP3 H235982 6.570 9.213 10.814 0.7488 -2.0528 -0.3418 26470TIP3 OH235983 10.069 11.400 2.545 -0.5831 -0.1032 0.2136 26470TIP3 H135984 10.066 11.358 2.459 -1.1440 0.6730 -0.1631 26470TIP3 H235985 10.117 11.481 2.530 1.7401 -1.2222 1.2249 26471TIP3 OH235986 5.047 2.075 3.803 -0.1568 -0.0161 0.1252 26471TIP3 H135987 5.115 2.045 3.864 1.3405 0.0683 -1.4281 26471TIP3 H235988 5.087 2.148 3.756 -1.4968 0.3353 -0.5230 26472TIP3 OH235989 6.842 2.422 11.374 0.1907 0.5783 0.4582 26472TIP3 H135990 6.870 2.450 11.287 0.1316 -0.3285 0.1400 26472TIP3 H235991 6.775 2.356 11.357 -0.5330 1.1048 1.2034 26473TIP3 OH235992 3.392 1.767 0.471 -0.1325 0.3777 0.0260 26473TIP3 H135993 3.358 1.848 0.432 -2.4170 -0.0741 0.8868 26473TIP3 H235994 3.389 1.783 0.565 2.3138 0.3292 0.1679 26474TIP3 OH235995 5.099 8.534 12.252 -0.2673 0.1524 -1.0017 26474TIP3 H135996 5.189 8.566 12.264 -0.8842 1.4214 0.5236 26474TIP3 H235997 5.051 8.611 12.221 -1.5349 0.4976 1.5769 26475TIP3 OH235998 5.972 11.447 11.153 0.5169 -0.1676 -0.9612 26475TIP3 H135999 5.973 11.378 11.220 2.7545 -0.1098 -0.8440 26475TIP3 H236000 5.881 11.452 11.125 0.0917 -2.4457 -0.2161 26476TIP3 OH236001 6.469 6.314 10.045 -0.6927 0.4407 0.3698 26476TIP3 H136002 6.443 6.390 9.993 -0.2050 -0.4667 -1.2619 26476TIP3 H236003 6.455 6.239 9.987 0.2535 -0.5743 1.4018 26477TIP3 OH236004 1.374 5.779 1.794 -0.0345 -0.3767 0.2482 26477TIP3 H136005 1.468 5.791 1.782 0.3088 -3.4822 -1.0744 26477TIP3 H236006 1.336 5.808 1.711 0.1116 -1.7931 -0.3439 26478TIP3 OH236007 1.969 1.696 0.730 -0.0427 0.0260 0.5563 26478TIP3 H136008 2.020 1.689 0.811 -1.3273 -0.6841 1.3499 26478TIP3 H236009 1.878 1.698 0.760 -0.5045 2.3118 -0.7345 26479TIP3 OH236010 10.548 6.430 3.596 -0.1408 -0.1904 0.4938 26479TIP3 H136011 10.471 6.387 3.558 0.0046 0.1605 -0.2138 26479TIP3 H236012 10.588 6.477 3.523 2.0189 -2.1439 0.3238 26480TIP3 OH236013 0.675 3.516 12.655 0.2881 -0.0892 0.3874 26480TIP3 H136014 0.680 3.421 12.648 0.5830 -0.2536 2.2861 26480TIP3 H236015 0.592 3.532 12.699 -0.5927 0.6846 -1.4222 26481TIP3 OH236016 5.045 0.020 11.015 0.5665 -0.1158 -0.1164 26481TIP3 H136017 5.039 -0.019 10.928 -1.1173 -0.3698 0.0855 26481TIP3 H236018 5.134 0.055 11.019 1.6972 -2.7108 -0.8098 26482TIP3 OH236019 2.756 3.601 10.238 0.0441 0.2109 -0.3317 26482TIP3 H136020 2.772 3.587 10.331 0.8661 0.3338 -0.4456 26482TIP3 H236021 2.802 3.682 10.218 0.4036 -0.1413 -0.9735 26483TIP3 OH236022 3.439 3.604 4.332 -0.0454 0.0452 -0.5632 26483TIP3 H136023 3.419 3.657 4.409 0.3870 -0.2804 -0.2238 26483TIP3 H236024 3.362 3.549 4.321 0.4151 -0.8262 0.4227 26484TIP3 OH236025 7.127 7.008 2.668 0.0848 -0.4265 -0.3308 26484TIP3 H136026 7.036 6.990 2.689 -0.2531 -0.0164 -1.3988 26484TIP3 H236027 7.127 7.098 2.636 1.1369 0.1776 1.2448 26485TIP3 OH236028 7.208 4.752 4.417 0.3192 0.5261 0.1252 26485TIP3 H136029 7.178 4.809 4.488 -0.8252 -0.8951 0.8389 26485TIP3 H236030 7.128 4.733 4.367 0.8128 0.1082 -0.5163 26486TIP3 OH236031 9.105 9.441 12.071 -0.1994 -0.5048 0.0860 26486TIP3 H136032 9.124 9.395 11.990 -0.2772 0.6801 -0.6227 26486TIP3 H236033 9.040 9.387 12.115 0.4521 -1.5749 -0.2446 26487TIP3 OH236034 3.738 6.649 2.262 0.1316 0.0392 0.0252 26487TIP3 H136035 3.689 6.611 2.189 -1.1688 0.3013 0.7215 26487TIP3 H236036 3.767 6.734 2.231 -1.4368 0.6575 0.1852 26488TIP3 OH236037 10.802 11.226 1.187 -0.0331 -0.7832 0.1408 26488TIP3 H136038 10.750 11.305 1.203 0.8069 -0.7354 3.4549 26488TIP3 H236039 10.745 11.169 1.137 -2.0797 0.5055 0.8851 26489TIP3 OH236040 3.724 1.423 11.243 0.0373 0.4152 0.3396 26489TIP3 H136041 3.690 1.474 11.169 -1.1045 1.6221 1.6580 26489TIP3 H236042 3.647 1.388 11.286 0.7684 -2.7336 -0.6186 26490TIP3 OH236043 0.483 10.049 11.980 0.2191 0.3754 0.0899 26490TIP3 H136044 0.531 9.988 11.924 2.2892 1.3616 0.7055 26490TIP3 H236045 0.429 10.099 11.919 -1.6254 -2.0208 -0.4258 26491TIP3 OH236046 5.111 7.450 0.377 0.1799 0.0892 0.5441 26491TIP3 H136047 5.169 7.483 0.445 -1.9179 1.3446 1.8076 26491TIP3 H236048 5.075 7.528 0.335 -0.2417 -0.6581 -0.5453 26492TIP3 OH236049 9.117 5.431 11.196 0.5466 0.1906 -0.3852 26492TIP3 H136050 9.032 5.425 11.240 0.8542 -0.7622 0.0910 26492TIP3 H236051 9.180 5.445 11.267 1.0133 -1.0782 -0.5326 26493TIP3 OH236052 10.422 1.859 9.342 0.3195 0.1285 0.0620 26493TIP3 H136053 10.338 1.828 9.307 0.8864 0.2194 -1.4720 26493TIP3 H236054 10.461 1.783 9.383 -0.2317 -0.0723 0.2273 26494TIP3 OH236055 3.000 4.723 4.515 0.0515 0.5972 -0.2299 26494TIP3 H136056 3.022 4.743 4.424 0.1884 -0.5623 -0.4631 26494TIP3 H236057 2.906 4.736 4.520 0.3016 2.6825 0.0142 26495TIP3 OH236058 1.636 4.396 2.572 -0.1178 -0.4267 -0.1013 26495TIP3 H136059 1.687 4.470 2.540 0.6542 -0.6456 0.5863 26495TIP3 H236060 1.549 4.408 2.534 -0.2396 1.2785 0.6292 26496TIP3 OH236061 4.538 1.120 1.950 0.3101 -0.2069 -0.0665 26496TIP3 H136062 4.593 1.085 2.021 -0.1594 -0.1062 0.3539 26496TIP3 H236063 4.584 1.096 1.870 1.7415 1.1608 0.2996 26497TIP3 OH236064 9.986 9.516 2.022 0.2960 0.6169 0.8195 26497TIP3 H136065 10.034 9.598 2.010 -0.1025 0.9692 1.5555 26497TIP3 H236066 9.986 9.502 2.117 -2.3419 1.4360 1.0076 26498TIP3 OH236067 1.372 9.594 8.490 0.2634 -0.8186 0.0388 26498TIP3 H136068 1.351 9.508 8.455 0.3643 -1.4921 1.5470 26498TIP3 H236069 1.447 9.580 8.548 2.3809 0.8491 -2.0706 26499TIP3 OH236070 7.329 1.344 0.321 0.2476 -0.6353 0.5634 26499TIP3 H136071 7.314 1.438 0.327 1.1556 -0.4287 -0.1197 26499TIP3 H236072 7.372 1.321 0.404 -0.7305 -0.6123 1.0841 26500TIP3 OH236073 0.377 4.813 4.524 -0.6728 0.5503 0.4262 26500TIP3 H136074 0.348 4.733 4.480 -0.2130 -0.2594 1.5356 26500TIP3 H236075 0.296 4.857 4.550 -0.9967 -1.2764 2.7783 26501TIP3 OH236076 1.247 1.670 12.826 0.1120 -0.1600 -0.5198 26501TIP3 H136077 1.232 1.762 12.845 -2.1873 -0.5171 -0.4084 26501TIP3 H236078 1.160 1.632 12.816 1.0037 -2.2524 -0.9613 26502TIP3 OH236079 10.993 4.045 11.823 0.1411 -0.6080 -0.7824 26502TIP3 H136080 11.085 4.054 11.797 0.6387 -0.8685 0.7309 26502TIP3 H236081 10.950 4.006 11.747 1.0505 0.5154 -1.9171 26503TIP3 OH236082 4.578 3.552 1.963 0.1497 0.0086 0.2858 26503TIP3 H136083 4.667 3.580 1.984 0.1283 0.9150 -0.7604 26503TIP3 H236084 4.524 3.628 1.982 -0.1214 0.1773 -1.0423 26504TIP3 OH236085 0.688 2.225 0.851 0.6107 -0.2148 0.0523 26504TIP3 H136086 0.628 2.162 0.892 -1.0420 1.1460 -0.1428 26504TIP3 H236087 0.691 2.298 0.912 0.7457 0.4406 -0.7287 26505TIP3 OH236088 1.076 5.055 11.966 -0.4097 0.1185 0.3789 26505TIP3 H136089 1.023 5.130 11.992 -0.0974 1.0852 -1.5967 26505TIP3 H236090 1.018 5.002 11.912 -0.0584 -0.0569 0.1696 26506TIP3 OH236091 1.477 5.947 9.514 0.2984 0.2348 0.1751 26506TIP3 H136092 1.548 5.975 9.572 -0.2102 2.5599 -0.2112 26506TIP3 H236093 1.400 5.939 9.571 0.4678 -0.5283 0.3035 26507TIP3 OH236094 1.945 4.236 2.907 0.0680 0.0726 0.0756 26507TIP3 H136095 1.894 4.155 2.898 0.1351 0.0862 -0.5054 26507TIP3 H236096 1.886 4.305 2.874 0.6567 0.0121 -1.1531 26508TIP3 OH236097 3.918 8.080 13.100 -0.1543 0.4056 -0.1772 26508TIP3 H136098 3.905 8.111 13.190 -0.6530 -0.2891 -0.0043 26508TIP3 H236099 3.854 8.128 13.048 -0.4989 0.1390 -0.0074 26509TIP3 OH236100 10.173 11.203 9.386 0.3552 -0.6257 0.5044 26509TIP3 H136101 10.080 11.183 9.382 -0.1631 0.9041 2.8746 26509TIP3 H236102 10.182 11.288 9.343 0.8875 -1.2856 -0.7369 26510TIP3 OH236103 0.776 4.261 2.042 0.2067 -0.2832 0.1586 26510TIP3 H136104 0.736 4.246 2.128 1.7662 -0.0584 0.9693 26510TIP3 H236105 0.870 4.254 2.059 0.5302 -0.7663 -1.6502 26511TIP3 OH236106 2.664 7.130 11.800 0.0572 -0.3002 -0.3960 26511TIP3 H136107 2.651 7.040 11.769 -0.2245 -0.8246 1.1958 26511TIP3 H236108 2.583 7.175 11.777 -0.0632 -0.6203 -0.6140 26512TIP3 OH236109 6.822 11.292 0.625 0.3533 0.0350 0.7008 26512TIP3 H136110 6.881 11.274 0.552 1.1752 0.0731 1.3309 26512TIP3 H236111 6.736 11.263 0.595 0.8380 -0.7576 0.0504 26513TIP3 OH236112 7.772 3.694 9.647 -0.3291 0.5338 -0.2328 26513TIP3 H136113 7.722 3.717 9.568 0.6527 -2.6755 -1.9900 26513TIP3 H236114 7.757 3.599 9.657 0.1833 0.6881 3.0835 26514TIP3 OH236115 8.235 7.078 10.446 -0.9067 -0.2371 -0.1306 26514TIP3 H136116 8.305 7.025 10.409 -1.2350 -0.5659 -0.2936 26514TIP3 H236117 8.221 7.042 10.534 -0.9198 -0.2188 -0.1254 26515TIP3 OH236118 1.303 4.672 12.178 0.0662 -0.0970 -1.0909 26515TIP3 H136119 1.338 4.623 12.252 -0.9868 -3.2860 -2.5217 26515TIP3 H236120 1.237 4.614 12.139 -0.6397 2.1177 -3.5416 26516TIP3 OH236121 8.870 9.088 9.832 0.5809 0.0290 -0.4217 26516TIP3 H136122 8.956 9.048 9.838 1.0475 0.8854 -1.2273 26516TIP3 H236123 8.816 9.021 9.788 0.7539 -0.5986 0.2987 26517TIP3 OH236124 0.662 6.234 10.488 0.3621 -0.1660 -0.5247 26517TIP3 H136125 0.717 6.165 10.451 0.4652 0.6327 -1.9218 26517TIP3 H236126 0.722 6.307 10.504 0.2956 -0.4539 1.1666 26518TIP3 OH236127 10.988 0.591 11.702 0.4220 0.1616 0.0834 26518TIP3 H136128 10.923 0.554 11.642 1.5830 0.1651 -1.2300 26518TIP3 H236129 11.071 0.577 11.658 1.5201 -1.1970 2.3672 26519TIP3 OH236130 6.827 8.634 9.461 -0.3425 0.1539 0.1281 26519TIP3 H136131 6.738 8.611 9.487 -0.7769 -0.0840 -1.4887 26519TIP3 H236132 6.884 8.585 9.521 -1.2736 0.5913 1.4111 26520TIP3 OH236133 2.294 3.198 2.951 0.3385 0.4056 0.0123 26520TIP3 H136134 2.220 3.140 2.931 1.4000 -0.7874 -0.6380 26520TIP3 H236135 2.255 3.285 2.961 -1.2934 -0.3836 0.8904 26521TIP3 OH236136 5.613 8.283 0.888 0.5036 0.1538 -0.5653 26521TIP3 H136137 5.594 8.209 0.831 -1.0576 -0.0443 0.1540 26521TIP3 H236138 5.555 8.353 0.856 0.2676 0.3173 0.1930 26522TIP3 OH236139 8.295 4.974 9.086 -0.1492 -0.1302 -0.4601 26522TIP3 H136140 8.289 4.928 9.002 0.2414 0.8758 -1.0591 26522TIP3 H236141 8.242 5.053 9.074 -1.6208 -0.8561 0.8831 26523TIP3 OH236142 2.923 8.571 9.583 0.3165 -0.4031 -0.1544 26523TIP3 H136143 2.831 8.546 9.577 0.4032 -0.9137 0.4703 26523TIP3 H236144 2.922 8.659 9.622 0.1387 -1.0317 1.2984 26524TIP3 OH236145 3.876 5.758 11.861 -0.5796 0.2799 -0.0401 26524TIP3 H136146 3.829 5.687 11.817 2.3281 -0.6087 -2.0115 26524TIP3 H236147 3.887 5.727 11.950 -2.5563 0.0014 0.1666 26525TIP3 OH236148 11.766 2.015 1.663 0.1352 0.2125 0.3662 26525TIP3 H136149 11.675 2.033 1.688 -0.3139 -0.7462 -0.5084 26525TIP3 H236150 11.762 1.998 1.569 1.1961 -0.0520 0.3537 26526TIP3 OH236151 2.859 3.959 12.434 -0.2540 0.8281 0.4559 26526TIP3 H136152 2.868 4.004 12.518 -1.4661 0.3671 0.8541 26526TIP3 H236153 2.807 4.019 12.380 -0.9816 0.3601 0.6339 26527TIP3 OH236154 3.833 6.397 4.400 -0.1621 -0.0468 0.2388 26527TIP3 H136155 3.798 6.482 4.424 -2.4740 -1.1232 0.9547 26527TIP3 H236156 3.879 6.367 4.479 -0.9351 -0.2307 0.6251 26528TIP3 OH236157 1.807 6.180 1.661 0.4079 -0.2299 -0.1689 26528TIP3 H136158 1.765 6.246 1.606 0.8843 0.4045 0.2137 26528TIP3 H236159 1.803 6.216 1.749 0.1495 -0.9866 0.1354 26529TIP3 OH236160 6.746 9.133 12.117 -0.1697 -0.1221 0.1748 26529TIP3 H136161 6.675 9.069 12.119 0.8468 -1.2846 0.2555 26529TIP3 H236162 6.704 9.216 12.094 -1.6669 -0.6130 1.0623 26530TIP3 OH236163 4.889 11.757 0.275 -0.1285 0.2001 -0.2299 26530TIP3 H136164 4.816 11.802 0.234 -1.1661 -0.9938 0.2293 26530TIP3 H236165 4.893 11.793 0.364 -1.1313 -0.7668 0.2261 26531TIP3 OH236166 7.058 3.398 1.802 0.1800 0.5346 0.1238 26531TIP3 H136167 7.119 3.409 1.875 2.2560 -0.4930 -1.3560 26531TIP3 H236168 6.998 3.329 1.832 2.5623 -1.7501 0.0178 26532TIP3 OH236169 3.205 11.162 2.367 -0.1854 -0.1263 -0.3987 26532TIP3 H136170 3.280 11.178 2.425 -0.8774 0.3510 0.3813 26532TIP3 H236171 3.129 11.185 2.419 -0.9548 -1.4996 -0.8567 26533TIP3 OH236172 5.812 1.248 4.414 0.3173 -0.0123 0.1129 26533TIP3 H136173 5.867 1.207 4.480 0.2354 -3.2332 -1.6005 26533TIP3 H236174 5.744 1.293 4.464 1.2630 -0.7778 2.2089 26534TIP3 OH236175 9.635 2.716 10.981 -0.1573 -0.2272 -0.3960 26534TIP3 H136176 9.699 2.692 11.049 0.4844 0.7546 -0.6343 26534TIP3 H236177 9.682 2.703 10.898 -0.3012 0.3753 -0.5798 26535TIP3 OH236178 10.977 3.288 2.355 0.0427 0.6860 0.5169 26535TIP3 H136179 11.000 3.378 2.380 -0.7538 1.4407 -1.2439 26535TIP3 H236180 11.034 3.269 2.280 0.1982 -0.2823 0.8759 26536TIP3 OH236181 9.949 3.326 11.027 -0.2728 -0.0096 -0.1843 26536TIP3 H136182 9.905 3.353 11.107 1.3398 0.7708 0.5035 26536TIP3 H236183 9.898 3.367 10.957 -1.8804 -0.9516 0.3882 26537TIP3 OH236184 4.538 8.031 0.823 0.2662 -0.6966 0.9734 26537TIP3 H136185 4.586 7.985 0.892 -1.8461 -1.7600 1.8320 26537TIP3 H236186 4.447 8.032 0.853 -0.2361 1.6399 -0.3447 26538TIP3 OH236187 3.978 9.651 1.483 0.0712 -0.3925 0.9127 26538TIP3 H136188 3.941 9.563 1.491 -2.3785 0.5167 0.4564 26538TIP3 H236189 3.928 9.703 1.545 1.2648 0.7622 0.9300 26539TIP3 OH236190 4.474 4.539 4.212 0.5357 0.1530 -0.2830 26539TIP3 H136191 4.485 4.444 4.224 1.4615 0.1078 -1.2677 26539TIP3 H236192 4.559 4.568 4.178 0.9046 1.6642 1.7266 26540TIP3 OH236193 5.569 0.677 0.537 0.0104 0.3051 0.3255 26540TIP3 H136194 5.638 0.640 0.482 -1.2692 0.0984 -1.1985 26540TIP3 H236195 5.537 0.753 0.487 -2.4936 -1.0169 -0.2161 26541TIP3 OH236196 9.143 3.724 12.130 -0.3313 0.0722 -0.3231 26541TIP3 H136197 9.216 3.663 12.115 0.0395 -0.0161 1.6348 26541TIP3 H236198 9.071 3.669 12.160 -0.4064 0.4588 0.2062 26542TIP3 OH236199 2.515 5.704 11.179 0.4683 -0.2414 0.2573 26542TIP3 H136200 2.437 5.654 11.203 0.4243 -0.7214 -0.8149 26542TIP3 H236201 2.585 5.665 11.232 0.1730 -0.4825 0.4768 26543TIP3 OH236202 5.688 6.295 0.672 -0.1446 -0.3263 0.0543 26543TIP3 H136203 5.610 6.343 0.644 0.5106 1.0765 0.5450 26543TIP3 H236204 5.703 6.231 0.602 1.1051 2.6407 -2.6394 26544TIP3 OH236205 8.513 7.943 1.681 0.9089 -0.4301 -0.2721 26544TIP3 H136206 8.488 7.929 1.590 0.2015 1.4237 -0.4224 26544TIP3 H236207 8.499 8.037 1.695 1.7675 -0.5268 1.5230 26545TIP3 OH236208 9.472 6.147 2.421 0.0704 -0.8321 -0.5526 26545TIP3 H136209 9.485 6.145 2.516 0.5105 0.1788 -0.5762 26545TIP3 H236210 9.450 6.057 2.398 -1.1952 -0.8763 0.6683 26546TIP3 OH236211 9.214 8.405 13.164 0.0694 -0.4045 0.0098 26546TIP3 H136212 9.291 8.460 13.150 1.7875 -2.8057 -0.8708 26546TIP3 H236213 9.239 8.347 13.236 -0.9408 -1.1989 -0.2532 26547TIP3 OH236214 1.340 6.098 1.189 0.5217 -0.1551 -0.0448 26547TIP3 H136215 1.350 6.193 1.185 -0.1256 -0.0164 1.1014 26547TIP3 H236216 1.270 6.084 1.253 -1.5346 -1.3099 -2.3650 26548TIP3 OH236217 6.402 0.664 1.241 0.3845 -0.8102 0.4815 26548TIP3 H136218 6.345 0.734 1.209 2.0374 0.5919 0.4182 26548TIP3 H236219 6.388 0.591 1.181 -0.8917 -0.3122 0.1455 26549TIP3 OH236220 1.828 9.907 0.154 -0.5222 -0.3380 0.7759 26549TIP3 H136221 1.856 9.971 0.220 1.0448 -2.4793 2.3339 26549TIP3 H236222 1.900 9.904 0.091 -0.5471 -0.6071 0.7576 26550TIP3 OH236223 5.856 3.955 1.903 -0.0680 -0.2447 -0.1382 26550TIP3 H136224 5.765 3.932 1.888 0.6713 -2.0158 -2.3352 26550TIP3 H236225 5.855 4.050 1.914 -2.2183 -0.2965 0.5046 26551TIP3 OH236226 6.047 11.169 9.724 -0.2091 -0.3434 -0.4457 26551TIP3 H136227 5.953 11.182 9.735 0.0850 0.9705 0.7212 26551TIP3 H236228 6.061 11.182 9.630 -0.9462 1.3869 -0.3633 26552TIP3 OH236229 1.864 10.850 0.819 -0.4325 -0.4598 0.0433 26552TIP3 H136230 1.893 10.775 0.872 -0.4769 -0.1546 0.5088 26552TIP3 H236231 1.914 10.843 0.738 0.3280 -0.4249 0.4940 26553TIP3 OH236232 11.190 9.491 11.036 0.0929 1.3152 -0.8491 26553TIP3 H136233 11.207 9.426 11.105 1.2214 2.5539 0.0990 26553TIP3 H236234 11.242 9.461 10.962 -1.4355 -0.2472 -1.3578 26554TIP3 OH236235 6.291 7.546 13.033 0.2601 -0.4376 0.4960 26554TIP3 H136236 6.200 7.518 13.037 -0.1607 1.0018 2.2725 26554TIP3 H236237 6.290 7.627 12.983 0.7649 -1.0223 -0.4908 26555TIP3 OH236238 6.803 3.050 11.578 -0.5483 -0.4449 0.1784 26555TIP3 H136239 6.731 2.993 11.550 -0.7024 -1.4761 2.4159 26555TIP3 H236240 6.767 3.099 11.652 0.2777 0.9425 -0.3239 26556TIP3 OH236241 1.539 10.874 1.715 0.1827 -0.4686 -0.4136 26556TIP3 H136242 1.629 10.843 1.719 1.0850 1.7908 -1.3722 26556TIP3 H236243 1.509 10.873 1.806 1.1594 -1.2972 -0.0863 26557TIP3 OH236244 5.242 1.543 3.318 -0.1356 0.0052 0.6398 26557TIP3 H136245 5.202 1.458 3.336 -1.4345 0.5097 0.2362 26557TIP3 H236246 5.256 1.581 3.405 -1.5790 0.2684 0.7871 26558TIP3 OH236247 1.886 8.756 3.028 0.4676 -0.0623 -0.1413 26558TIP3 H136248 1.981 8.756 3.037 0.4013 -1.1299 0.7915 26558TIP3 H236249 1.856 8.687 3.088 -0.9067 0.3856 -0.2733 26559TIP3 OH236250 3.302 0.360 -0.009 -0.1861 0.5804 -0.1756 26559TIP3 H136251 3.357 0.391 0.063 -1.0990 0.5695 0.5491 26559TIP3 H236252 3.249 0.437 -0.033 0.4967 0.7341 -1.2092 26560TIP3 OH236253 7.620 8.318 2.707 0.2856 0.5868 0.4731 26560TIP3 H136254 7.659 8.375 2.774 2.2177 0.0455 -0.1147 26560TIP3 H236255 7.581 8.247 2.757 0.4788 0.9024 1.0961 26561TIP3 OH236256 8.404 6.937 11.413 -0.3588 -0.2739 0.0325 26561TIP3 H136257 8.366 6.849 11.404 1.3476 -1.2521 1.6380 26561TIP3 H236258 8.409 6.951 11.507 -0.9656 1.7658 -0.1922 26562TIP3 OH236259 11.194 5.788 9.089 -0.1047 -0.5204 0.1598 26562TIP3 H136260 11.268 5.823 9.138 -0.3395 -1.5872 1.3559 26562TIP3 H236261 11.118 5.805 9.145 -0.5543 -0.7142 -0.3828 26563TIP3 OH236262 8.705 3.856 1.269 -0.2221 -0.5330 0.4517 26563TIP3 H136263 8.790 3.815 1.255 0.2169 0.3566 0.4297 26563TIP3 H236264 8.714 3.944 1.231 -0.7214 0.0251 1.5731 26564TIP3 OH236265 3.156 2.533 12.687 0.1044 0.1712 -0.3555 26564TIP3 H136266 3.132 2.539 12.779 1.6818 0.7042 0.0495 26564TIP3 H236267 3.133 2.618 12.650 2.2955 1.1414 0.3126 26565TIP3 OH236268 6.549 3.482 1.574 -0.2251 -0.2390 0.2485 26565TIP3 H136269 6.552 3.545 1.502 -0.9688 -1.1222 -0.5927 26565TIP3 H236270 6.606 3.519 1.641 -0.1312 0.9953 -0.4798 26566TIP3 OH236271 6.944 0.290 11.434 -0.1003 -0.3171 -0.0716 26566TIP3 H136272 7.036 0.273 11.410 0.1385 -0.7207 1.0515 26566TIP3 H236273 6.943 0.382 11.461 -0.6499 0.5483 -2.7772 26567TIP3 OH236274 5.314 3.104 0.918 -0.0117 -0.0172 0.1593 26567TIP3 H136275 5.334 3.014 0.943 1.5544 0.8516 2.3122 26567TIP3 H236276 5.223 3.117 0.946 -0.1573 -0.8127 0.0878 26568TIP3 OH236277 8.695 5.529 12.883 0.9078 -0.0283 -0.8413 26568TIP3 H136278 8.771 5.583 12.906 0.7544 0.1524 -0.7496 26568TIP3 H236279 8.683 5.472 12.959 -0.1397 1.1732 -0.0492 26569TIP3 OH236280 2.168 0.606 9.375 -0.4726 -0.1096 -0.5470 26569TIP3 H136281 2.091 0.549 9.368 1.6085 -3.1919 -0.2847 26569TIP3 H236282 2.208 0.604 9.289 -0.3095 0.9260 -0.5041 26570TIP3 OH236283 10.485 7.507 1.248 -0.3623 0.0105 0.5633 26570TIP3 H136284 10.580 7.512 1.241 -0.5263 0.8933 -3.2779 26570TIP3 H236285 10.462 7.422 1.210 -1.1617 1.0123 -1.3360 26571TIP3 OH236286 9.493 1.915 10.208 -0.6116 -0.2810 0.4731 26571TIP3 H136287 9.499 2.006 10.236 0.4240 -1.3588 4.3538 26571TIP3 H236288 9.461 1.868 10.285 1.8297 -3.5884 -0.2922 26572TIP3 OH236289 8.003 4.159 2.111 -0.0371 -0.4211 -0.2819 26572TIP3 H136290 8.070 4.208 2.159 -0.2914 -1.4872 1.2343 26572TIP3 H236291 7.975 4.091 2.172 -0.1219 -2.1000 -2.1041 26573TIP3 OH236292 9.327 0.257 2.912 0.0528 -0.8438 0.1983 26573TIP3 H136293 9.345 0.303 2.994 1.1714 -2.5000 0.9351 26573TIP3 H236294 9.379 0.304 2.847 0.2965 -0.3851 0.7190 26574TIP3 OH236295 0.870 1.335 10.631 0.1410 0.3358 -0.2650 26574TIP3 H136296 0.833 1.262 10.681 0.8253 -1.6787 -2.5132 26574TIP3 H236297 0.943 1.366 10.684 0.4105 -1.2307 0.3326 26575TIP3 OH236298 1.679 6.032 8.294 0.2166 0.5381 -0.8754 26575TIP3 H136299 1.603 6.013 8.349 0.8135 -0.3805 -0.3291 26575TIP3 H236300 1.659 5.992 8.210 -0.3054 1.1297 -1.0340 26576TIP3 OH236301 10.678 0.153 2.180 -0.2001 0.3299 1.0086 26576TIP3 H136302 10.599 0.204 2.163 -0.8433 -0.5539 1.2452 26576TIP3 H236303 10.652 0.090 2.248 0.4261 -0.6156 0.4047 26577TIP3 OH236304 10.893 9.097 2.653 0.3938 0.0196 -0.3923 26577TIP3 H136305 10.981 9.134 2.658 1.4531 -2.4333 0.1719 26577TIP3 H236306 10.855 9.113 2.739 0.5164 0.4863 -0.4206 26578TIP3 OH236307 9.640 9.800 8.457 -1.0095 0.4122 0.1287 26578TIP3 H136308 9.566 9.805 8.396 -1.4231 -0.7550 0.5233 26578TIP3 H236309 9.602 9.771 8.539 -0.0958 -0.3509 0.2983 26579TIP3 OH236310 4.920 5.899 12.854 -0.0273 -0.1386 -0.5849 26579TIP3 H136311 4.921 5.804 12.840 1.3719 -0.1293 -0.6692 26579TIP3 H236312 4.836 5.916 12.896 -0.6537 -1.3076 -1.2994 26580TIP3 OH236313 3.388 3.103 0.826 0.4314 -0.0749 -0.7565 26580TIP3 H136314 3.423 3.027 0.780 0.7988 0.2220 -0.9689 26580TIP3 H236315 3.460 3.134 0.880 -0.1049 -0.6409 0.3228 26581TIP3 OH236316 5.060 9.937 13.130 0.3854 -0.4427 -0.1051 26581TIP3 H136317 5.011 9.875 13.185 -1.1267 0.8266 0.0584 26581TIP3 H236318 5.078 9.888 13.050 0.6492 -1.6036 0.6323 26582TIP3 OH236319 6.562 9.050 9.047 0.3686 0.4407 -0.4534 26582TIP3 H136320 6.516 8.997 9.112 -1.2746 0.3465 -1.6403 26582TIP3 H236321 6.504 9.052 8.971 2.0600 0.8618 -1.8056 26583TIP3 OH236322 8.184 5.636 12.431 0.0562 0.0383 -0.1342 26583TIP3 H136323 8.126 5.560 12.435 1.0024 -0.6531 0.9070 26583TIP3 H236324 8.210 5.642 12.339 0.1532 -1.0493 -0.1885 26584TIP3 OH236325 7.491 8.179 3.495 0.3721 0.2155 -0.3941 26584TIP3 H136326 7.549 8.114 3.534 0.2589 0.3322 -0.0241 26584TIP3 H236327 7.407 8.166 3.540 0.5492 1.1080 0.2168 26585TIP3 OH236328 7.037 11.170 2.568 0.5296 0.7551 -0.3195 26585TIP3 H136329 6.985 11.129 2.499 -0.2900 1.5970 -0.2158 26585TIP3 H236330 7.123 11.183 2.527 0.2593 0.6053 -0.9557 26586TIP3 OH236331 2.255 3.990 12.617 -0.3462 0.9357 -0.0765 26586TIP3 H136332 2.194 3.944 12.560 0.8700 -1.6115 0.5231 26586TIP3 H236333 2.332 4.006 12.563 0.4216 -0.5941 0.4983 26587TIP3 OH236334 4.994 5.655 11.129 -0.2124 0.6082 0.1780 26587TIP3 H136335 5.026 5.684 11.214 -0.8046 0.8707 0.3157 26587TIP3 H236336 5.008 5.730 11.071 -1.1512 0.9573 0.3867 26588TIP3 OH236337 11.555 8.456 7.575 0.3747 0.1128 0.3733 26588TIP3 H136338 11.485 8.519 7.562 1.0448 0.7139 -0.4442 26588TIP3 H236339 11.619 8.502 7.629 1.6015 0.7576 -1.5257 26589TIP3 OH236340 0.878 11.512 8.420 0.1030 0.3021 0.6618 26589TIP3 H136341 0.825 11.540 8.494 -0.2597 -0.4681 0.7040 26589TIP3 H236342 0.847 11.566 8.347 -1.5834 -0.9134 0.4180 26590TIP3 OH236343 8.016 5.370 2.311 0.2715 -0.3947 -0.2004 26590TIP3 H136344 8.029 5.311 2.237 1.4907 -1.6526 0.9832 26590TIP3 H236345 7.932 5.343 2.348 -0.2741 0.1445 -0.9815 26591TIP3 OH236346 0.828 3.424 2.085 -0.4256 -0.2116 -0.3040 26591TIP3 H136347 0.789 3.412 1.998 -1.6708 2.5338 -0.2234 26591TIP3 H236348 0.913 3.381 2.079 -0.5398 -0.2320 -2.8453 26592TIP3 OH236349 9.394 1.488 11.671 0.5819 0.1869 0.2853 26592TIP3 H136350 9.420 1.465 11.760 0.5724 -0.4944 0.1190 26592TIP3 H236351 9.316 1.434 11.654 0.2085 0.7833 0.0938 26593TIP3 OH236352 8.955 11.294 4.201 0.7537 -0.3791 -0.1773 26593TIP3 H136353 8.915 11.218 4.243 -0.7494 0.0291 -0.8233 26593TIP3 H236354 8.929 11.288 4.109 -1.2169 1.9849 0.1147 26594TIP3 OH236355 1.724 8.182 9.227 0.2331 -0.5324 0.4215 26594TIP3 H136356 1.742 8.169 9.320 0.9405 -1.9249 0.1065 26594TIP3 H236357 1.757 8.103 9.184 1.1768 0.6661 -1.1722 26595TIP3 OH236358 8.483 1.451 2.057 -0.2153 -0.3435 0.2038 26595TIP3 H136359 8.509 1.368 2.017 2.6969 -0.6732 2.4170 26595TIP3 H236360 8.434 1.425 2.136 -0.7050 0.0941 0.0483 26596TIP3 OH236361 1.128 5.337 11.351 0.5325 0.6684 -0.4247 26596TIP3 H136362 1.106 5.382 11.269 -2.4746 0.9382 0.3824 26596TIP3 H236363 1.214 5.299 11.335 0.5932 1.7041 -3.2745 26597TIP3 OH236364 10.169 9.819 0.469 -0.2106 0.4467 0.0716 26597TIP3 H136365 10.189 9.807 0.376 -1.1603 0.4373 -0.1464 26597TIP3 H236366 10.239 9.773 0.515 1.0333 1.5809 -0.5977 26598TIP3 OH236367 4.756 2.946 9.561 0.0228 -0.9569 0.3071 26598TIP3 H136368 4.809 2.981 9.632 -0.4165 0.0982 0.1452 26598TIP3 H236369 4.680 2.906 9.604 0.2509 -1.2096 0.4743 26599TIP3 OH236370 0.311 8.999 3.136 0.0981 0.3273 0.2544 26599TIP3 H136371 0.375 8.950 3.189 -0.4719 -1.9257 -1.0272 26599TIP3 H236372 0.231 8.997 3.187 0.4221 1.1758 0.8249 26600TIP3 OH236373 1.759 6.697 9.328 -0.1440 -0.3728 -0.0909 26600TIP3 H136374 1.777 6.608 9.358 -0.4530 -1.0063 -1.7103 26600TIP3 H236375 1.750 6.748 9.409 -1.1096 -2.0405 0.9072 26601TIP3 OH236376 8.661 2.409 11.500 0.3383 0.2195 0.3358 26601TIP3 H136377 8.690 2.491 11.459 0.6220 0.1135 0.3228 26601TIP3 H236378 8.647 2.432 11.592 -1.2465 0.7029 0.0163 26602TIP3 OH236379 0.293 11.148 10.674 -0.4369 0.5591 -0.0868 26602TIP3 H136380 0.230 11.085 10.639 0.1303 0.3950 -0.8427 26602TIP3 H236381 0.314 11.115 10.762 -1.5494 0.7291 0.2511 26603TIP3 OH236382 4.911 10.512 8.782 -0.2121 -0.1507 0.1727 26603TIP3 H136383 4.970 10.440 8.804 -0.6979 -0.6112 -0.0131 26603TIP3 H236384 4.853 10.476 8.715 0.0466 0.6618 -0.5016 26604TIP3 OH236385 3.801 5.554 11.221 -0.2739 -0.1650 -0.0018 26604TIP3 H136386 3.819 5.639 11.180 0.4589 -1.4215 -2.4860 26604TIP3 H236387 3.884 5.508 11.217 -0.3291 -0.6037 2.5029 26605TIP3 OH236388 10.025 2.509 13.161 0.4309 0.1538 -0.5524 26605TIP3 H136389 10.053 2.438 13.218 -0.4794 0.8594 0.8096 26605TIP3 H236390 9.929 2.507 13.165 0.3721 0.8066 -1.3308 26606TIP3 OH236391 5.783 10.594 2.049 0.4554 -0.7524 -0.0561 26606TIP3 H136392 5.822 10.639 1.974 -0.8661 -0.9401 -0.8904 26606TIP3 H236393 5.750 10.664 2.105 -0.7666 -0.6108 -0.8979 26607TIP3 OH236394 5.222 4.760 9.638 0.0845 -0.1262 0.0493 26607TIP3 H136395 5.266 4.772 9.722 -1.8137 1.8816 0.8527 26607TIP3 H236396 5.160 4.688 9.653 -1.7572 1.5787 1.1323 26608TIP3 OH236397 3.918 9.122 10.720 -0.0382 -0.8167 0.0790 26608TIP3 H136398 3.971 9.087 10.648 1.2786 -0.3646 0.7948 26608TIP3 H236399 3.827 9.104 10.694 0.3505 0.0562 -2.0745 26609TIP3 OH236400 1.197 1.435 10.064 -0.4371 -0.6888 0.6384 26609TIP3 H136401 1.101 1.430 10.058 -0.5430 -0.7313 2.0457 26609TIP3 H236402 1.225 1.465 9.977 -1.9174 1.5948 0.8500 26610TIP3 OH236403 8.625 11.530 12.125 -0.0688 0.9017 0.8138 26610TIP3 H136404 8.666 11.612 12.153 -0.0669 0.7205 1.3428 26610TIP3 H236405 8.569 11.556 12.051 0.3138 1.2952 0.6584 26611TIP3 OH236406 1.437 2.302 9.153 0.6449 0.5736 0.5952 26611TIP3 H136407 1.382 2.276 9.079 -0.2688 -0.6336 1.6723 26611TIP3 H236408 1.525 2.275 9.127 0.4425 0.7538 -0.3159 26612TIP3 OH236409 3.073 5.613 11.978 -0.1316 0.2970 -0.5868 26612TIP3 H136410 3.087 5.678 12.047 2.1637 0.3180 -1.0004 26612TIP3 H236411 3.002 5.649 11.926 0.4727 2.0537 -0.2692 26613TIP3 OH236412 10.598 4.481 3.105 -0.4074 0.1751 -0.9538 26613TIP3 H136413 10.537 4.548 3.076 0.1580 0.4470 -1.5373 26613TIP3 H236414 10.652 4.462 3.028 -1.0618 -1.5276 -1.0513 26614TIP3 OH236415 2.189 7.310 1.600 1.0586 -0.2442 0.7514 26614TIP3 H136416 2.101 7.279 1.621 0.3512 -0.3149 -1.9845 26614TIP3 H236417 2.229 7.238 1.551 1.6918 0.7321 -0.2161 26615TIP3 OH236418 7.844 6.861 12.925 -0.1371 0.6007 -0.6601 26615TIP3 H136419 7.815 6.916 12.852 -1.3746 -0.3149 -0.8954 26615TIP3 H236420 7.896 6.792 12.884 1.3348 1.5143 -0.3763 26616TIP3 OH236421 10.665 6.595 3.427 -0.0756 0.6054 -0.0207 26616TIP3 H136422 10.743 6.578 3.374 1.2582 1.0245 1.7038 26616TIP3 H236423 10.622 6.669 3.384 1.1048 1.1021 -0.3698 26617TIP3 OH236424 1.727 4.505 10.931 -0.2208 -0.0696 0.5612 26617TIP3 H136425 1.752 4.596 10.943 0.2555 0.1656 -1.7552 26617TIP3 H236426 1.646 4.495 10.981 1.1123 0.8459 3.0481 26618TIP3 OH236427 5.588 6.133 9.941 0.1432 -0.7856 1.0659 26618TIP3 H136428 5.552 6.101 9.858 0.8002 0.4958 0.2430 26618TIP3 H236429 5.511 6.157 9.993 -0.2653 0.9042 -0.2474 26619TIP3 OH236430 7.983 5.955 12.282 0.2026 0.2916 0.1258 26619TIP3 H136431 8.045 5.996 12.223 1.5750 1.6729 2.3860 26619TIP3 H236432 8.023 5.962 12.368 -2.1386 -0.7223 1.4041 26620TIP3 OH236433 1.499 4.938 9.840 0.4997 -0.7465 0.1651 26620TIP3 H136434 1.542 4.914 9.758 0.6606 -0.1127 0.0657 26620TIP3 H236435 1.420 4.984 9.814 0.3540 -0.8827 0.3616 26621TIP3 OH236436 5.745 8.839 10.947 -0.1188 0.1415 -0.1447 26621TIP3 H136437 5.719 8.751 10.922 0.7305 0.4093 -2.1835 26621TIP3 H236438 5.785 8.829 11.034 -3.0625 -0.8793 1.2208 26622TIP3 OH236439 2.583 6.433 10.996 0.5155 0.0178 0.4973 26622TIP3 H136440 2.632 6.398 11.070 0.6302 -1.8361 -0.3884 26622TIP3 H236441 2.571 6.358 10.937 -0.2883 1.2325 -0.9803 26623TIP3 OH236442 1.167 9.460 1.289 -0.2187 -0.3950 0.4051 26623TIP3 H136443 1.153 9.388 1.227 -1.3961 -0.1299 0.3471 26623TIP3 H236444 1.260 9.455 1.309 -0.2691 -1.9652 0.4321 26624TIP3 OH236445 4.757 10.743 8.565 -0.3412 -0.2510 -0.2483 26624TIP3 H136446 4.733 10.693 8.643 -1.4286 0.0084 -0.4048 26624TIP3 H236447 4.848 10.719 8.549 -0.6351 -1.6824 0.0567 26625TIP3 OH236448 9.593 7.773 1.561 -0.0503 0.5712 0.1770 26625TIP3 H136449 9.500 7.795 1.552 -0.1553 0.3755 0.7368 26625TIP3 H236450 9.623 7.761 1.471 -0.6996 0.1152 0.0107 26626TIP3 OH236451 7.675 0.014 4.887 -0.2143 -0.1963 0.0317 26626TIP3 H136452 7.677 0.095 4.837 1.8612 -0.0540 0.2578 26626TIP3 H236453 7.658 -0.054 4.822 -0.5012 0.2681 -0.3843 26627TIP3 OH236454 0.626 8.597 10.538 -0.2571 0.5045 0.4472 26627TIP3 H136455 0.574 8.589 10.618 -0.2310 -0.4011 0.3817 26627TIP3 H236456 0.561 8.604 10.468 -0.3368 3.5734 0.6801 26628TIP3 OH236457 0.027 7.874 12.266 -0.0596 -0.0112 0.1326 26628TIP3 H136458 -0.019 7.836 12.341 -0.7085 -0.6726 -0.5841 26628TIP3 H236459 0.117 7.842 12.274 -0.3747 -0.9290 0.0644 26629TIP3 OH236460 8.627 5.489 8.944 -0.6320 0.3326 0.2914 26629TIP3 H136461 8.620 5.492 8.849 -0.2188 3.3200 0.2477 26629TIP3 H236462 8.683 5.413 8.961 -2.3320 -1.4716 -1.6498 26630TIP3 OH236463 6.515 4.293 2.242 0.7871 -0.2410 -0.5056 26630TIP3 H136464 6.527 4.307 2.148 -3.5385 1.5109 -1.0119 26630TIP3 H236465 6.573 4.358 2.284 1.4157 0.2005 -2.0013 26631TIP3 OH236466 10.576 4.426 0.212 -0.1510 0.2138 -0.7532 26631TIP3 H136467 10.488 4.394 0.235 0.9965 -2.1765 0.7597 26631TIP3 H236468 10.603 4.477 0.288 -0.1043 0.7382 -1.1144 26632TIP3 OH236469 4.953 2.338 3.235 0.3803 0.5273 -0.1452 26632TIP3 H136470 4.918 2.318 3.322 1.8183 -0.1059 0.3263 26632TIP3 H236471 4.896 2.291 3.174 -1.5051 2.1111 0.3131 26633TIP3 OH236472 0.248 8.369 10.417 -0.7237 -0.4028 -0.2091 26633TIP3 H136473 0.175 8.413 10.461 0.4463 0.5821 0.8311 26633TIP3 H236474 0.209 8.292 10.375 -2.1549 -0.5202 1.2687 26634TIP3 OH236475 5.367 11.656 3.803 0.4137 0.0183 0.0206 26634TIP3 H136476 5.286 11.605 3.803 -0.8522 1.8656 -1.6406 26634TIP3 H236477 5.415 11.624 3.727 -0.8166 1.7907 -1.5989 26635TIP3 OH236478 3.072 2.549 10.014 0.0194 0.1355 0.0645 26635TIP3 H136479 2.992 2.579 9.970 0.2504 1.2114 0.3563 26635TIP3 H236480 3.041 2.499 10.089 -0.3898 0.5443 0.1745 26636TIP3 OH236481 3.967 3.925 2.380 0.2244 -0.1002 0.0482 26636TIP3 H136482 4.019 3.877 2.315 -1.4775 -0.9361 -0.7489 26636TIP3 H236483 4.018 3.917 2.461 1.4430 -0.6965 -0.7447 26637TIP3 OH236484 10.650 5.596 7.831 0.0279 0.2983 -0.0309 26637TIP3 H136485 10.685 5.677 7.869 1.3013 -0.2657 0.0545 26637TIP3 H236486 10.711 5.528 7.859 -0.1606 -0.4525 -1.3712 26638TIP3 OH236487 2.332 9.829 0.361 0.0280 -0.0198 0.2169 26638TIP3 H136488 2.382 9.858 0.284 1.1993 -0.6484 0.7051 26638TIP3 H236489 2.355 9.737 0.370 -1.2372 -0.3237 0.4877 26639TIP3 OH236490 3.118 6.924 12.605 -0.3654 0.4148 0.5024 26639TIP3 H136491 3.192 6.973 12.572 -0.4282 0.0061 -0.2716 26639TIP3 H236492 3.056 6.990 12.636 1.1491 0.7402 3.0801 26640TIP3 OH236493 11.659 1.452 3.184 0.0703 0.2787 0.1627 26640TIP3 H136494 11.620 1.520 3.239 -1.5629 0.9042 -1.6460 26640TIP3 H236495 11.729 1.496 3.136 0.6672 0.0459 0.8134 26641TIP3 OH236496 0.141 7.579 1.615 0.6303 1.1446 -0.2521 26641TIP3 H136497 0.227 7.557 1.580 0.6834 0.4573 0.3018 26641TIP3 H236498 0.158 7.633 1.692 0.7461 -1.7264 1.8954 26642TIP3 OH236499 11.143 9.872 1.243 -0.1040 -0.2070 -0.0715 26642TIP3 H136500 11.228 9.828 1.240 0.3248 0.6658 -1.8515 26642TIP3 H236501 11.161 9.956 1.286 0.0951 0.2560 -1.0334 26643TIP3 OH236502 3.120 8.594 1.830 0.1343 0.1651 -0.1270 26643TIP3 H136503 3.053 8.654 1.796 -1.7465 -1.8163 -0.1600 26643TIP3 H236504 3.133 8.531 1.759 1.6949 0.2059 0.0952 26644TIP3 OH236505 9.358 8.048 1.756 -0.0409 -0.7194 0.6231 26644TIP3 H136506 9.312 7.993 1.820 -0.4846 -0.5340 0.4720 26644TIP3 H236507 9.357 7.996 1.675 1.4854 -1.4259 1.0262 26645TIP3 OH236508 0.096 5.727 9.347 0.3596 0.1233 0.1851 26645TIP3 H136509 0.136 5.754 9.264 -0.4123 1.1700 0.1324 26645TIP3 H236510 0.030 5.662 9.324 1.4014 -0.9672 0.1850 26646TIP3 OH236511 10.517 5.729 13.131 -0.4018 0.3347 -0.1395 26646TIP3 H136512 10.546 5.816 13.158 -1.8996 0.6927 0.4453 26646TIP3 H236513 10.421 5.732 13.141 -0.4566 -1.4942 0.2365 26647TIP3 OH236514 6.371 10.078 0.633 0.8418 -0.5628 0.0304 26647TIP3 H136515 6.417 10.100 0.714 -1.8479 -0.8838 1.7753 26647TIP3 H236516 6.440 10.054 0.572 2.9693 -1.3507 2.5534 26648TIP3 OH236517 3.297 10.079 8.850 -0.4556 0.1005 -0.4841 26648TIP3 H136518 3.242 10.059 8.926 -0.6806 0.3331 -0.5860 26648TIP3 H236519 3.240 10.066 8.774 -0.6560 1.2847 -0.5487 26649TIP3 OH236520 1.709 4.133 2.673 0.4864 -0.1015 0.2226 26649TIP3 H136521 1.698 4.205 2.611 0.9478 -0.8096 -0.6920 26649TIP3 H236522 1.630 4.137 2.728 -0.2281 0.1559 -0.7891 26650TIP3 OH236523 8.877 3.017 2.552 -0.2034 -0.3482 0.2209 26650TIP3 H136524 8.936 3.036 2.625 -2.1582 1.9630 1.3318 26650TIP3 H236525 8.799 2.980 2.593 -0.8273 -0.2377 -0.8333 26651TIP3 OH236526 9.129 4.686 3.625 0.1032 0.4854 -0.6959 26651TIP3 H136527 9.134 4.778 3.599 1.6721 0.5530 -0.2688 26651TIP3 H236528 9.142 4.688 3.720 -1.9661 -0.0321 -0.3733 26652TIP3 OH236529 10.267 9.647 2.843 0.3018 0.5569 -0.2906 26652TIP3 H136530 10.260 9.556 2.814 0.3430 1.2106 -2.5616 26652TIP3 H236531 10.361 9.666 2.838 0.0502 1.5241 -2.7673 26653TIP3 OH236532 1.210 6.798 3.664 0.2295 -0.6081 0.0990 26653TIP3 H136533 1.173 6.735 3.725 1.1273 -0.6785 0.5942 26653TIP3 H236534 1.134 6.841 3.624 -0.3720 -0.9235 0.8791 26654TIP3 OH236535 0.075 4.114 10.844 0.5203 -0.2673 -0.1586 26654TIP3 H136536 0.110 4.135 10.757 -1.6908 -0.0879 -1.0624 26654TIP3 H236537 0.124 4.170 10.903 2.9257 -1.2472 -1.0916 26655TIP3 OH236538 8.614 1.308 8.655 0.0657 0.1082 0.2356 26655TIP3 H136539 8.598 1.312 8.561 0.5712 3.2236 0.1787 26655TIP3 H236540 8.562 1.234 8.685 -0.7670 -0.4608 -2.3496 26656TIP3 OH236541 2.190 3.216 10.919 -0.0444 -0.0062 0.2468 26656TIP3 H136542 2.283 3.220 10.941 0.4192 0.1500 -1.5847 26656TIP3 H236543 2.176 3.127 10.887 -0.1463 0.4433 -0.9970 26657TIP3 OH236544 1.686 9.418 8.887 0.3053 -0.2219 -0.1161 26657TIP3 H136545 1.772 9.460 8.894 0.7781 -1.2039 0.1063 26657TIP3 H236546 1.639 9.447 8.965 1.2757 -1.4994 0.9994 26658TIP3 OH236547 6.048 5.440 8.565 -0.3625 0.2902 -0.5726 26658TIP3 H136548 6.029 5.523 8.608 1.0213 -0.0264 0.7261 26658TIP3 H236549 6.135 5.452 8.527 -0.9666 0.0781 -2.1094 26659TIP3 OH236550 9.944 6.565 2.678 -0.0407 0.6838 -0.6004 26659TIP3 H136551 10.003 6.639 2.665 -0.8505 1.2864 -0.9343 26659TIP3 H236552 9.886 6.592 2.749 1.7092 -0.9586 1.6123 26660TIP3 OH236553 9.579 5.886 1.845 0.4597 -0.0683 -0.4222 26660TIP3 H136554 9.549 5.975 1.828 0.1385 0.0883 0.9044 26660TIP3 H236555 9.509 5.847 1.897 0.6224 -1.0841 -0.9408 26661TIP3 OH236556 4.171 1.689 4.418 -0.0655 -0.4315 0.3147 26661TIP3 H136557 4.135 1.617 4.471 4.3002 -0.8580 3.1916 26661TIP3 H236558 4.161 1.767 4.473 1.4159 -0.1955 0.2787 26662TIP3 OH236559 1.977 3.550 0.739 -1.0701 0.1005 -0.6079 26662TIP3 H136560 2.014 3.534 0.652 -1.4024 0.2492 -0.7746 26662TIP3 H236561 1.932 3.469 0.761 0.0090 -0.3707 -0.0724 26663TIP3 OH236562 6.500 1.885 4.337 -0.1270 0.1300 0.1431 26663TIP3 H136563 6.430 1.861 4.398 -0.5663 -0.9054 -0.7221 26663TIP3 H236564 6.573 1.827 4.361 -0.2897 -0.2566 -0.2690 26664TIP3 OH236565 2.026 5.046 3.654 -0.0340 -0.2000 -0.4709 26664TIP3 H136566 1.999 5.133 3.623 -1.7925 0.1969 1.9400 26664TIP3 H236567 2.121 5.051 3.658 -0.0657 1.4157 -0.9175 26665TIP3 OH236568 5.467 1.884 11.366 -0.0781 0.4771 0.6827 26665TIP3 H136569 5.467 1.821 11.438 1.8270 -0.7718 -0.3193 26665TIP3 H236570 5.423 1.838 11.294 2.4625 -0.3165 -0.4620 26666TIP3 OH236571 10.003 9.368 12.720 0.5419 0.0555 0.0733 26666TIP3 H136572 9.939 9.298 12.726 -0.4239 0.9584 0.6222 26666TIP3 H236573 9.990 9.405 12.632 -1.0834 1.4901 0.8638 26667TIP3 OH236574 2.222 4.604 4.946 0.2565 0.4396 0.2917 26667TIP3 H136575 2.187 4.518 4.921 0.1847 1.1663 -2.3397 26667TIP3 H236576 2.310 4.584 4.980 0.4062 -0.6659 -0.6651 26668TIP3 OH236577 5.179 10.293 9.963 0.3393 -0.6322 0.0500 26668TIP3 H136578 5.100 10.245 9.939 -0.2505 0.6538 -0.6456 26668TIP3 H236579 5.212 10.327 9.880 0.4102 0.6563 0.5932 26669TIP3 OH236580 10.696 4.027 12.972 -0.1876 0.0130 -0.3832 26669TIP3 H136581 10.755 3.956 12.947 0.5560 -0.1063 1.5680 26669TIP3 H236582 10.729 4.058 13.056 -2.0229 0.9676 0.0468 26670TIP3 OH236583 6.939 11.454 3.952 0.5929 0.4186 0.0702 26670TIP3 H136584 6.854 11.437 3.995 0.0940 -0.2366 -1.1158 26670TIP3 H236585 6.919 11.519 3.885 1.0059 0.1748 -0.2905 26671TIP3 OH236586 3.246 2.548 8.635 0.2298 0.0272 -0.0248 26671TIP3 H136587 3.252 2.643 8.642 0.0918 0.0010 0.5131 26671TIP3 H236588 3.307 2.525 8.564 -1.4182 0.7110 -1.7271 26672TIP3 OH236589 10.589 2.439 0.782 0.4827 -0.7820 -0.1238 26672TIP3 H136590 10.671 2.388 0.777 0.7683 -0.2167 -1.5355 26672TIP3 H236591 10.539 2.395 0.850 0.3397 -3.5605 -1.8532 26673TIP3 OH236592 3.743 11.149 8.928 0.1830 -0.3693 -0.3434 26673TIP3 H136593 3.819 11.141 8.870 1.1359 0.7837 0.6834 26673TIP3 H236594 3.681 11.205 8.879 0.5111 -0.3111 -0.6948 26674TIP3 OH236595 5.654 8.226 12.810 0.3008 0.2103 -0.0639 26674TIP3 H136596 5.632 8.309 12.767 0.9301 0.2182 -0.3757 26674TIP3 H236597 5.579 8.169 12.790 -0.7185 1.0603 1.1813 26675TIP3 OH236598 11.780 8.453 12.191 -0.2860 0.6313 -0.1406 26675TIP3 H136599 11.866 8.436 12.155 -0.3393 -0.5415 0.2641 26675TIP3 H236600 11.758 8.375 12.241 -1.7388 0.7577 -0.5332 26676TIP3 OH236601 6.540 8.234 12.539 -0.2822 0.2676 -0.0520 26676TIP3 H136602 6.494 8.303 12.587 -1.1874 -0.0034 -0.5152 26676TIP3 H236603 6.496 8.153 12.563 0.4978 -0.1072 0.1508 26677TIP3 OH236604 1.265 3.160 1.950 -0.2712 -0.0617 -0.0208 26677TIP3 H136605 1.202 3.095 1.919 -0.4757 0.3192 -0.4082 26677TIP3 H236606 1.323 3.111 2.008 0.0508 -0.7597 -0.9166 26678TIP3 OH236607 0.158 6.206 3.050 0.5133 0.0214 -0.1773 26678TIP3 H136608 0.141 6.121 3.010 -1.0705 -1.0088 2.4416 26678TIP3 H236609 0.110 6.269 2.996 -0.8444 -1.1838 -0.4083 26679TIP3 OH236610 10.151 6.121 9.972 -0.5542 -0.0655 -0.0496 26679TIP3 H136611 10.073 6.145 9.922 0.1820 3.7994 0.3216 26679TIP3 H236612 10.220 6.111 9.906 -0.8670 -1.4252 -0.2068 26680TIP3 OH236613 3.991 6.134 2.552 -0.0345 0.1323 0.1412 26680TIP3 H136614 4.044 6.171 2.482 -0.8901 0.4480 -0.3415 26680TIP3 H236615 3.900 6.151 2.527 -0.3568 0.6688 1.5357 26681TIP3 OH236616 10.880 5.617 10.431 -0.6101 -0.0863 -0.3544 26681TIP3 H136617 10.844 5.546 10.485 -0.6859 -0.2581 -0.6289 26681TIP3 H236618 10.830 5.612 10.349 -0.0398 -0.2498 -0.6937 26682TIP3 OH236619 4.389 5.318 1.260 0.3736 -0.0923 -0.4609 26682TIP3 H136620 4.434 5.335 1.342 0.5350 -1.4923 -0.2394 26682TIP3 H236621 4.421 5.386 1.200 0.2128 0.9688 0.6304 26683TIP3 OH236622 6.554 5.526 1.708 0.6594 0.3188 0.1416 26683TIP3 H136623 6.521 5.592 1.769 2.3738 0.7518 0.6761 26683TIP3 H236624 6.484 5.515 1.644 0.8598 3.8431 -0.8891 26684TIP3 OH236625 11.569 4.192 12.188 -0.6339 0.4123 0.2359 26684TIP3 H136626 11.568 4.244 12.268 -0.2794 1.6676 -0.5401 26684TIP3 H236627 11.660 4.167 12.177 -0.6230 0.5359 0.0445 26685TIP3 OH236628 7.928 0.537 1.983 -0.9253 0.0450 0.8326 26685TIP3 H136629 7.938 0.632 1.979 -0.9602 0.0044 -2.0814 26685TIP3 H236630 7.840 0.523 2.017 -1.9519 1.1989 -1.1441 26686TIP3 OH236631 8.042 6.132 10.127 -0.3813 -0.4266 0.5139 26686TIP3 H136632 8.033 6.044 10.163 -0.7923 -0.4340 0.3969 26686TIP3 H236633 8.022 6.190 10.201 -1.5048 -0.4429 0.2357 26687TIP3 OH236634 1.616 10.946 11.301 -0.2271 0.0635 -0.0323 26687TIP3 H136635 1.660 10.874 11.255 0.0452 -0.2577 0.7195 26687TIP3 H236636 1.660 10.951 11.386 -0.0235 1.3268 -0.1814 26688TIP3 OH236637 5.234 5.174 11.278 -0.2450 -0.0719 0.1759 26688TIP3 H136638 5.288 5.095 11.272 0.6077 0.4693 0.5557 26688TIP3 H236639 5.222 5.202 11.188 0.4152 0.0007 0.1034 26689TIP3 OH236640 0.527 3.063 9.567 0.2595 0.2417 -0.6643 26689TIP3 H136641 0.535 3.131 9.634 -2.0509 -1.6289 1.7106 26689TIP3 H236642 0.434 3.059 9.547 0.1926 -2.6795 -0.1521 26690TIP3 OH236643 11.423 5.731 12.419 -0.5488 0.0168 0.1875 26690TIP3 H136644 11.357 5.790 12.457 -0.6230 -0.0739 0.1996 26690TIP3 H236645 11.426 5.657 12.479 -0.4336 0.0215 0.1877 26691TIP3 OH236646 9.572 0.260 1.382 -0.3417 -0.1920 0.2249 26691TIP3 H136647 9.664 0.273 1.408 0.2038 -0.7197 -1.2998 26691TIP3 H236648 9.578 0.210 1.301 -1.9961 -0.1427 0.0497 26692TIP3 OH236649 8.950 0.259 2.098 -0.3131 -0.7668 0.2707 26692TIP3 H136650 8.966 0.180 2.150 0.2318 -1.5211 -0.9766 26692TIP3 H236651 8.856 0.275 2.108 -0.7203 -2.3968 -0.5119 26693TIP3 OH236652 9.992 9.566 12.946 0.1085 0.5443 -0.1640 26693TIP3 H136653 10.035 9.506 12.885 -0.6764 -1.7058 1.3796 26693TIP3 H236654 9.907 9.585 12.906 0.9224 1.8786 -1.3510 26694TIP3 OH236655 5.772 8.999 9.386 0.2702 0.0787 -0.0512 26694TIP3 H136656 5.739 8.915 9.417 -1.6001 0.7591 -0.0950 26694TIP3 H236657 5.749 9.062 9.454 0.7154 0.7301 -0.4797 26695TIP3 OH236658 8.312 0.680 13.009 -0.4107 -0.6411 0.1732 26695TIP3 H136659 8.373 0.739 13.054 -0.3749 -0.2137 -0.4323 26695TIP3 H236660 8.266 0.735 12.947 -0.0763 -1.3269 -0.7044 26696TIP3 OH236661 7.904 10.566 0.775 -0.1261 0.0602 -0.5506 26696TIP3 H136662 7.955 10.486 0.764 0.8302 0.8464 -2.2350 26696TIP3 H236663 7.943 10.610 0.850 0.0499 -0.5227 -0.2953 26697TIP3 OH236664 3.699 11.016 9.876 -0.5949 -0.2304 -0.2389 26697TIP3 H136665 3.643 11.022 9.953 0.1829 -0.7494 0.3717 26697TIP3 H236666 3.782 11.055 9.902 0.9663 -3.6242 0.4383 26698TIP3 OH236667 0.191 7.354 10.552 -0.3879 -0.1386 0.3075 26698TIP3 H136668 0.221 7.415 10.485 -1.3990 1.1374 0.9692 26698TIP3 H236669 0.231 7.270 10.529 1.2046 0.8134 -0.5040 26699TIP3 OH236670 1.031 0.181 10.751 0.0827 -0.1538 0.7107 26699TIP3 H136671 1.125 0.165 10.748 -0.0518 -1.0745 0.9562 26699TIP3 H236672 0.996 0.135 10.675 -0.1448 0.4343 0.4503 26700TIP3 OH236673 7.287 4.384 10.127 -0.0555 -0.4294 0.7540 26700TIP3 H136674 7.366 4.340 10.095 0.9111 1.9615 -0.3550 26700TIP3 H236675 7.217 4.348 10.073 0.5145 -1.2895 0.5520 26701TIP3 OH236676 6.350 1.904 2.463 -0.0241 0.0701 0.6358 26701TIP3 H136677 6.259 1.897 2.493 -0.0434 0.2771 0.6268 26701TIP3 H236678 6.372 1.996 2.477 -0.4804 0.5125 -1.2418 26702TIP3 OH236679 0.920 3.344 11.917 -0.1332 -0.2096 -0.1067 26702TIP3 H136680 0.861 3.269 11.916 -0.4312 0.0067 -1.4645 26702TIP3 H236681 0.979 3.328 11.843 -0.2776 0.9319 -0.4926 26703TIP3 OH236682 3.341 11.809 12.366 -0.1300 0.0292 0.2778 26703TIP3 H136683 3.359 11.725 12.324 -1.1304 0.0048 -0.1375 26703TIP3 H236684 3.409 11.868 12.334 -0.0263 -0.3680 -0.2362 26704TIP3 OH236685 3.199 1.744 8.315 0.1031 0.2348 -0.1581 26704TIP3 H136686 3.281 1.776 8.277 0.3260 0.5977 0.6113 26704TIP3 H236687 3.142 1.731 8.240 1.1893 -1.0173 -0.8177 26705TIP3 OH236688 7.578 6.346 1.624 0.1837 -0.0003 0.0274 26705TIP3 H136689 7.550 6.328 1.534 0.5564 -0.2628 -0.0396 26705TIP3 H236690 7.537 6.429 1.646 -0.1628 -0.0890 -0.2775 26706TIP3 OH236691 2.510 5.850 10.766 -0.0453 0.3250 -0.4839 26706TIP3 H136692 2.489 5.916 10.700 0.0615 0.2949 -0.5492 26706TIP3 H236693 2.440 5.785 10.758 -0.6165 0.8477 0.1559 26707TIP3 OH236694 0.469 11.139 9.643 0.2497 0.4696 0.0746 26707TIP3 H136695 0.428 11.059 9.610 -2.6258 1.1882 1.6320 26707TIP3 H236696 0.562 11.127 9.624 -0.5013 -1.5295 -3.1996 26708TIP3 OH236697 2.238 3.435 8.876 0.1682 -0.3244 -0.2758 26708TIP3 H136698 2.196 3.353 8.850 -0.4036 -0.4981 1.1073 26708TIP3 H236699 2.166 3.498 8.882 0.0641 -0.5753 1.9135 26709TIP3 OH236700 6.426 7.911 3.544 -0.1656 -0.0379 -0.0439 26709TIP3 H136701 6.421 7.889 3.451 -1.5213 -0.7051 0.1678 26709TIP3 H236702 6.385 7.997 3.551 1.2328 0.6866 -0.2362 26710TIP3 OH236703 11.005 9.078 8.101 0.3521 -0.1105 0.5424 26710TIP3 H136704 11.091 9.063 8.062 -0.0425 -4.2832 0.7428 26710TIP3 H236705 10.944 9.031 8.044 -1.3930 0.5227 1.7956 26711TIP3 OH236706 2.595 10.996 8.747 -0.2351 0.7245 -0.1501 26711TIP3 H136707 2.637 10.942 8.813 1.8948 1.8226 -0.5016 26711TIP3 H236708 2.626 10.960 8.664 -0.6070 1.0968 -0.4558 26712TIP3 OH236709 4.082 7.497 4.585 -0.0740 0.5275 -0.5855 26712TIP3 H136710 4.011 7.459 4.637 -2.1357 1.0870 -2.7782 26712TIP3 H236711 4.160 7.450 4.612 -1.2872 -0.2344 1.8487 26713TIP3 OH236712 5.863 7.270 1.885 -0.5099 0.2888 -0.1051 26713TIP3 H136713 5.770 7.257 1.901 -0.5007 -0.6261 -0.7406 26713TIP3 H236714 5.903 7.272 1.972 -1.0709 0.2731 0.1519 26714TIP3 OH236715 8.356 10.338 11.305 -0.5109 0.0285 0.6597 26714TIP3 H136716 8.290 10.387 11.355 -1.2105 -0.6361 0.4169 26714TIP3 H236717 8.387 10.272 11.367 -0.4944 -0.0190 0.6003 26715TIP3 OH236718 1.605 9.742 11.711 -0.6110 -0.0212 0.8888 26715TIP3 H136719 1.650 9.784 11.784 -3.4576 0.5534 2.4800 26715TIP3 H236720 1.598 9.810 11.644 0.2389 0.0763 0.8900 26716TIP3 OH236721 5.970 3.697 3.062 -0.3142 -0.2325 -0.7627 26716TIP3 H136722 6.064 3.707 3.045 -0.0904 0.7006 0.8286 26716TIP3 H236723 5.959 3.725 3.153 -2.3077 0.7569 -1.2505 26717TIP3 OH236724 10.150 6.187 3.464 0.3582 0.0684 -0.5861 26717TIP3 H136725 10.074 6.156 3.415 -0.6715 -2.1318 2.1956 26717TIP3 H236726 10.122 6.270 3.501 -0.0188 0.1537 -1.0450 26718TIP3 OH236727 7.349 8.239 2.464 0.1855 -0.1459 0.6333 26718TIP3 H136728 7.289 8.248 2.537 1.2124 -1.0850 1.6257 26718TIP3 H236729 7.404 8.316 2.468 0.1108 -0.0969 0.7160 26719TIP3 OH236730 6.517 2.317 2.147 -0.1607 -0.1731 0.8010 26719TIP3 H136731 6.424 2.340 2.143 -0.1382 -0.0396 1.0133 26719TIP3 H236732 6.563 2.401 2.137 -0.0498 -0.3000 0.1725 26720TIP3 OH236733 6.678 4.912 10.567 0.3755 0.4862 0.6028 26720TIP3 H136734 6.640 4.886 10.483 0.1293 -0.2389 0.9354 26720TIP3 H236735 6.603 4.925 10.625 0.4904 1.8283 0.4941 26721TIP3 OH236736 2.882 0.703 1.010 -0.0949 0.3718 -0.0893 26721TIP3 H136737 2.907 0.623 0.964 -1.2703 -0.0878 0.0501 26721TIP3 H236738 2.925 0.697 1.095 -0.1821 -0.1184 -0.0783 26722TIP3 OH236739 2.855 1.057 3.993 -0.0189 -0.1190 -0.4447 26722TIP3 H136740 2.898 1.093 3.915 1.7945 -1.0381 0.0706 26722TIP3 H236741 2.924 1.007 4.037 -2.0801 -3.1655 -0.4527 26723TIP3 OH236742 2.615 9.530 10.960 0.1918 -0.1593 -0.4697 26723TIP3 H136743 2.546 9.580 11.004 0.6918 0.1964 -0.0822 26723TIP3 H236744 2.668 9.596 10.915 -0.9421 -0.5918 -2.5739 26724TIP3 OH236745 5.127 7.545 10.437 -0.1280 -0.0747 -0.2711 26724TIP3 H136746 5.058 7.483 10.416 1.3395 -2.3276 1.0928 26724TIP3 H236747 5.191 7.537 10.366 0.1970 -0.3300 0.0479 26725TIP3 OH236748 2.090 0.362 2.990 0.3430 -0.8165 0.2197 26725TIP3 H136749 2.025 0.295 2.971 0.5431 -0.8742 -0.2758 26725TIP3 H236750 2.043 0.428 3.041 -0.2623 -0.5661 -0.6496 26726TIP3 OH236751 6.808 5.283 10.574 -0.3688 1.3763 0.2387 26726TIP3 H136752 6.863 5.318 10.503 1.6402 -1.0686 0.4099 26726TIP3 H236753 6.743 5.229 10.528 0.5464 0.2913 0.1644 26727TIP3 OH236754 10.144 3.119 12.312 -0.0242 0.1823 -0.5003 26727TIP3 H136755 10.189 3.059 12.252 1.4176 -0.4151 1.0962 26727TIP3 H236756 10.051 3.111 12.288 -0.1942 -4.0149 0.6264 26728TIP3 OH236757 7.244 4.217 2.549 -0.2543 -0.0269 -0.1200 26728TIP3 H136758 7.181 4.278 2.588 -0.7076 0.3779 -1.4128 26728TIP3 H236759 7.199 4.132 2.552 0.0988 -0.1927 1.0571 26729TIP3 OH236760 1.020 1.795 8.244 -0.0370 -0.3180 -0.1383 26729TIP3 H136761 1.080 1.743 8.191 -2.8084 -2.0406 -1.8454 26729TIP3 H236762 0.976 1.732 8.301 -0.6853 0.7805 0.6297 26730TIP3 OH236763 4.686 10.072 3.314 0.6940 -0.9061 0.1601 26730TIP3 H136764 4.710 10.151 3.266 0.6367 -0.9157 0.1152 26730TIP3 H236765 4.768 10.040 3.351 0.5006 0.0002 1.4318 26731TIP3 OH236766 11.404 5.756 1.542 -0.0483 0.9583 0.3874 26731TIP3 H136767 11.367 5.731 1.627 1.5430 2.2304 1.5285 26731TIP3 H236768 11.372 5.690 1.481 -0.0053 -0.8960 2.2617 26732TIP3 OH236769 2.252 9.251 0.851 0.3662 -0.0469 0.4034 26732TIP3 H136770 2.214 9.319 0.907 0.2779 0.1997 0.0435 26732TIP3 H236771 2.268 9.294 0.767 3.1946 0.4269 1.0593 26733TIP3 OH236772 0.405 5.414 0.813 -0.5548 0.2874 -0.2224 26733TIP3 H136773 0.487 5.419 0.765 -0.3792 1.0480 0.1323 26733TIP3 H236774 0.380 5.506 0.826 -1.0670 0.0754 0.3308 26734TIP3 OH236775 11.534 4.370 3.385 -0.4927 0.3507 -0.0218 26734TIP3 H136776 11.610 4.314 3.366 -0.8228 -0.5242 1.0909 26734TIP3 H236777 11.474 4.313 3.433 -0.6052 1.8010 1.6561 26735TIP3 OH236778 4.206 2.830 11.808 -0.6921 0.2329 -0.6969 26735TIP3 H136779 4.140 2.782 11.757 -0.3702 0.0010 -0.9032 26735TIP3 H236780 4.190 2.803 11.898 0.1105 -1.0456 -0.9147 26736TIP3 OH236781 6.473 7.162 10.237 0.2612 -0.1953 0.0134 26736TIP3 H136782 6.379 7.179 10.225 0.5033 1.7021 0.5020 26736TIP3 H236783 6.477 7.103 10.312 -0.5825 -0.9311 -0.5092 26737TIP3 OH236784 1.887 8.964 3.452 0.3753 -0.2906 0.0759 26737TIP3 H136785 1.872 9.014 3.532 0.0572 -0.6195 0.2252 26737TIP3 H236786 1.872 9.026 3.382 1.2685 0.1684 0.2778 26738TIP3 OH236787 1.511 6.682 0.492 0.3671 -0.5420 0.0334 26738TIP3 H136788 1.432 6.676 0.547 -0.8038 0.7117 -1.4317 26738TIP3 H236789 1.521 6.594 0.455 -2.1682 -0.0211 -2.1274 26739TIP3 OH236790 10.052 1.467 12.737 0.2325 0.2509 0.2509 26739TIP3 H136791 10.087 1.523 12.668 -0.8543 1.7822 0.9061 26739TIP3 H236792 9.958 1.468 12.724 -0.0450 0.9601 2.0285 26740TIP3 OH236793 10.319 3.734 2.280 -0.1222 -0.1506 0.4043 26740TIP3 H136794 10.367 3.658 2.250 -0.0368 -1.1181 2.8022 26740TIP3 H236795 10.260 3.755 2.207 2.0764 -0.4542 -1.5943 26741TIP3 OH236796 3.419 8.804 10.848 0.0170 0.1549 0.2939 26741TIP3 H136797 3.334 8.842 10.870 0.1248 0.8505 -0.4469 26741TIP3 H236798 3.417 8.794 10.753 1.0480 0.8819 0.1822 26742TIP3 OH236799 3.783 7.875 12.798 0.5584 -0.5944 0.2724 26742TIP3 H136800 3.718 7.905 12.735 -0.1136 -0.6458 0.9288 26742TIP3 H236801 3.847 7.947 12.802 0.1541 -0.2259 0.1621 26743TIP3 OH236802 11.277 4.148 9.308 0.3252 -0.1878 0.2777 26743TIP3 H136803 11.251 4.215 9.372 1.6892 0.0040 0.6613 26743TIP3 H236804 11.295 4.197 9.228 -0.5341 -0.3266 -0.0041 26744TIP3 OH236805 0.655 4.148 3.518 -0.2919 -0.3012 0.4411 26744TIP3 H136806 0.640 4.187 3.432 0.4504 -1.5660 -0.2967 26744TIP3 H236807 0.580 4.091 3.532 -0.7196 0.3584 0.9334 26745TIP3 OH236808 6.987 11.171 11.771 0.5535 -0.2067 0.3575 26745TIP3 H136809 7.072 11.139 11.802 0.4384 -1.2284 -0.3622 26745TIP3 H236810 6.935 11.181 11.851 -0.3917 -4.6831 0.5861 26746TIP3 OH236811 7.286 5.190 0.449 -0.4927 0.1011 0.1278 26746TIP3 H136812 7.376 5.209 0.424 0.4947 -1.3769 2.2672 26746TIP3 H236813 7.273 5.237 0.532 -1.2472 -0.7290 0.4999 26747TIP3 OH236814 0.512 2.460 12.962 0.5309 -0.1853 0.2110 26747TIP3 H136815 0.497 2.538 12.908 1.6360 0.2426 0.4997 26747TIP3 H236816 0.541 2.393 12.901 0.5595 -0.0708 0.0983 26748TIP3 OH236817 9.338 9.267 11.548 0.1319 0.1906 0.3165 26748TIP3 H136818 9.300 9.188 11.509 1.9927 -0.9266 0.6448 26748TIP3 H236819 9.422 9.277 11.503 0.9535 0.6320 1.8964 26749TIP3 OH236820 6.387 7.364 3.945 -0.3087 -0.6531 0.8645 26749TIP3 H136821 6.366 7.458 3.940 -1.0671 -0.8064 1.0562 26749TIP3 H236822 6.302 7.321 3.950 0.0481 -1.3315 1.1603 26750TIP3 OH236823 5.288 2.576 1.312 -0.1407 -0.0583 -0.1980 26750TIP3 H136824 5.276 2.639 1.382 -0.2443 -0.9802 0.6362 26750TIP3 H236825 5.365 2.525 1.338 0.0651 -0.1522 -0.9540 26751TIP3 OH236826 3.159 5.971 1.424 -0.2475 0.0561 0.1176 26751TIP3 H136827 3.121 5.923 1.351 -0.0471 1.0315 -0.6572 26751TIP3 H236828 3.254 5.961 1.413 -0.2360 -0.9111 1.0286 26752TIP3 OH236829 9.549 0.565 3.715 0.1029 -0.1997 0.2100 26752TIP3 H136830 9.579 0.488 3.666 -2.8071 -1.0169 -0.5238 26752TIP3 H236831 9.484 0.530 3.777 0.3095 1.4212 1.4119 26753TIP3 OH236832 4.865 1.867 3.030 0.2606 0.5437 -0.4670 26753TIP3 H136833 4.867 1.789 2.975 -2.6249 -0.1600 0.2628 26753TIP3 H236834 4.877 1.833 3.119 -0.9902 0.8914 -0.1488 26754TIP3 OH236835 0.533 5.295 3.629 -0.6640 0.3928 -0.0196 26754TIP3 H136836 0.582 5.337 3.700 -0.7653 0.3724 0.0629 26754TIP3 H236837 0.466 5.359 3.605 -1.6292 -0.2094 0.9639 26755TIP3 OH236838 9.324 1.417 1.059 -0.7897 -0.6179 -0.3158 26755TIP3 H136839 9.385 1.393 1.129 -0.7299 0.9511 0.2077 26755TIP3 H236840 9.305 1.334 1.014 0.6289 -1.3522 0.3822 26756TIP3 OH236841 8.528 1.071 8.941 -0.8496 -0.2038 0.6094 26756TIP3 H136842 8.608 1.035 8.903 0.0446 0.7814 1.4948 26756TIP3 H236843 8.485 1.117 8.869 0.0358 0.3364 0.4158 26757TIP3 OH236844 8.780 9.960 4.830 -0.0039 0.5312 0.2521 26757TIP3 H136845 8.686 9.960 4.811 0.1285 2.9889 -0.6958 26757TIP3 H236846 8.816 9.892 4.772 -1.0915 0.0596 0.1107 26758TIP3 OH236847 9.790 7.083 2.140 0.0603 1.0167 -0.0037 26758TIP3 H136848 9.726 7.035 2.192 0.3843 0.4807 -0.0913 26758TIP3 H236849 9.865 7.025 2.134 0.1213 1.1641 -0.8741 26759TIP3 OH236850 5.433 5.462 12.008 0.0589 -0.0329 0.3700 26759TIP3 H136851 5.405 5.516 11.933 -1.9964 -0.3390 0.8543 26759TIP3 H236852 5.467 5.382 11.968 1.2935 0.7721 -0.2842 26760TIP3 OH236853 8.206 8.042 3.164 0.7013 0.5423 0.0463 26760TIP3 H136854 8.271 8.006 3.225 1.8087 0.4248 -1.1536 26760TIP3 H236855 8.244 8.125 3.134 -1.3418 2.2662 1.9589 26761TIP3 OH236856 9.269 0.173 3.224 -0.2296 -0.1226 -0.4475 26761TIP3 H136857 9.254 0.106 3.157 -1.2721 0.7876 -1.1700 26761TIP3 H236858 9.197 0.161 3.286 -0.4747 0.3915 -0.6330 26762TIP3 OH236859 0.313 3.371 0.577 -0.2580 -0.0098 0.3322 26762TIP3 H136860 0.317 3.344 0.486 -0.8005 0.1012 0.2723 26762TIP3 H236861 0.399 3.408 0.595 0.3251 -1.2925 0.2672 26763TIP3 OH236862 4.158 6.063 9.844 0.1038 -0.1151 0.4719 26763TIP3 H136863 4.233 6.007 9.823 -1.1138 -2.1672 1.2750 26763TIP3 H236864 4.170 6.084 9.937 -0.6224 -1.0384 0.7957 26764TIP3 OH236865 1.496 7.115 4.247 -0.8446 -0.1026 0.3949 26764TIP3 H136866 1.477 7.185 4.310 0.5511 0.7338 -0.0498 26764TIP3 H236867 1.586 7.133 4.219 -1.4171 -0.4430 -1.8356 26765TIP3 OH236868 11.733 5.920 0.093 -0.1838 0.2400 -0.3241 26765TIP3 H136869 11.802 5.958 0.038 0.0855 -0.4079 -0.4341 26765TIP3 H236870 11.681 5.866 0.034 -0.4927 0.3286 -0.1397 26766TIP3 OH236871 5.492 9.484 0.899 0.7428 -0.1245 -0.4856 26766TIP3 H136872 5.400 9.472 0.878 1.1013 0.1962 -2.5070 26766TIP3 H236873 5.532 9.398 0.886 0.5955 -0.5478 1.5037 26767TIP3 OH236874 0.888 10.203 0.898 0.0110 -0.0062 -0.2597 26767TIP3 H136875 0.842 10.255 0.963 -0.4707 -0.4935 -0.2069 26767TIP3 H236876 0.943 10.144 0.949 0.4507 0.3506 -0.3170 26768TIP3 OH236877 7.621 3.754 2.706 0.1053 -0.2452 0.4240 26768TIP3 H136878 7.549 3.729 2.649 1.8553 0.7947 -2.4675 26768TIP3 H236879 7.673 3.674 2.716 -0.0524 -0.3611 0.3242 26769TIP3 OH236880 4.735 9.698 1.704 -0.2051 0.1593 0.3125 26769TIP3 H136881 4.708 9.619 1.657 -2.5152 1.2893 -0.4557 26769TIP3 H236882 4.734 9.673 1.796 -1.5889 -0.5718 0.1340 26770TIP3 OH236883 9.563 5.224 11.824 0.2157 -0.3828 -0.0597 26770TIP3 H136884 9.627 5.271 11.771 -0.9242 0.5161 -0.6872 26770TIP3 H236885 9.603 5.139 11.840 2.0646 0.5491 0.5575 26771TIP3 OH236886 9.031 6.573 3.068 0.7271 -0.0911 0.1983 26771TIP3 H136887 9.049 6.664 3.042 -0.0331 -0.6062 -2.4063 26771TIP3 H236888 9.091 6.557 3.141 2.2986 1.9033 -0.5501 26772TIP3 OH236889 10.598 5.562 11.706 1.0917 0.0162 0.5583 26772TIP3 H136890 10.693 5.571 11.701 1.0176 0.2722 -3.3394 26772TIP3 H236891 10.580 5.474 11.673 -0.0543 0.9974 -1.6362 26773TIP3 OH236892 1.998 3.056 0.750 0.2780 -0.7367 0.1113 26773TIP3 H136893 1.914 3.036 0.709 0.3118 -0.8677 0.1062 26773TIP3 H236894 2.036 3.125 0.695 -0.7956 0.8959 1.3315 26774TIP3 OH236895 0.960 9.080 0.223 -0.0699 0.1303 0.0954 26774TIP3 H136896 1.024 9.128 0.170 -0.3625 -0.2661 -0.6252 26774TIP3 H236897 0.887 9.141 0.233 0.1533 0.3540 0.3926 26775TIP3 OH236898 6.819 5.961 3.412 0.0171 0.4537 0.3843 26775TIP3 H136899 6.779 5.875 3.427 -1.9142 0.9961 -1.2565 26775TIP3 H236900 6.910 5.950 3.442 -0.2688 -2.0262 0.5978 26776TIP3 OH236901 1.874 4.895 1.781 -0.1464 0.0535 -0.5561 26776TIP3 H136902 1.813 4.967 1.796 -0.3725 -0.2602 0.0515 26776TIP3 H236903 1.958 4.938 1.766 -0.2425 0.4383 -0.0176 26777TIP3 OH236904 5.415 4.240 12.661 -0.1893 -0.2457 -0.8843 26777TIP3 H136905 5.459 4.317 12.697 1.1930 -0.6144 -1.6916 26777TIP3 H236906 5.455 4.166 12.707 -0.0624 -0.5798 -1.5083 26778TIP3 OH236907 5.168 3.424 2.052 -0.4632 -0.2758 0.1579 26778TIP3 H136908 5.089 3.370 2.061 -0.8294 0.5404 2.5691 26778TIP3 H236909 5.220 3.404 2.130 -0.3017 2.3154 0.8163 26779TIP3 OH236910 2.584 9.544 9.919 -0.6332 -0.4135 0.6498 26779TIP3 H136911 2.627 9.607 9.977 -0.4048 0.2236 -0.1935 26779TIP3 H236912 2.615 9.459 9.950 0.8399 0.0019 0.4072 26780TIP3 OH236913 4.601 9.703 12.031 0.2316 0.0868 0.1466 26780TIP3 H136914 4.678 9.751 12.063 0.2959 0.5410 -0.6639 26780TIP3 H236915 4.564 9.760 11.964 0.0869 -0.8323 -0.5678 26781TIP3 OH236916 4.577 7.526 2.525 -0.1818 0.1607 0.3990 26781TIP3 H136917 4.550 7.440 2.494 0.7515 0.1786 -0.4913 26781TIP3 H236918 4.527 7.588 2.472 0.6030 0.1806 -0.3244 26782TIP3 OH236919 1.244 10.817 8.480 0.5702 -0.2891 -0.1385 26782TIP3 H136920 1.332 10.779 8.480 -0.2343 -2.3185 0.5157 26782TIP3 H236921 1.207 10.791 8.396 0.2692 -0.2677 -0.0144 26783TIP3 OH236922 5.759 3.060 8.888 -0.2149 0.5246 0.1948 26783TIP3 H136923 5.780 3.006 8.964 -1.1149 -0.7337 -0.4071 26783TIP3 H236924 5.710 3.134 8.924 -1.4037 -0.5105 0.7764 26784TIP3 OH236925 7.710 4.182 12.051 -0.1794 -0.6644 0.5560 26784TIP3 H136926 7.648 4.231 12.105 0.5493 -0.5833 1.3360 26784TIP3 H236927 7.655 4.124 11.998 -0.9813 0.1677 0.4528 26785TIP3 OH236928 11.576 1.273 0.595 -0.1958 0.4184 -0.0358 26785TIP3 H136929 11.545 1.209 0.531 -1.0244 1.4917 -0.7524 26785TIP3 H236930 11.497 1.300 0.642 0.3668 -0.1880 1.3186 26786TIP3 OH236931 2.424 1.661 0.288 0.4059 -0.2337 -0.2147 26786TIP3 H136932 2.512 1.678 0.322 0.4683 1.4951 -1.1236 26786TIP3 H236933 2.436 1.591 0.224 1.2443 0.4111 -0.7842 26787TIP3 OH236934 6.012 8.412 11.352 -0.9081 0.7621 -0.1320 26787TIP3 H136935 5.967 8.352 11.292 -1.1864 1.6511 -0.8430 26787TIP3 H236936 6.103 8.382 11.352 -0.7379 1.1738 -1.6076 26788TIP3 OH236937 10.611 4.106 2.892 -0.2749 0.0584 0.0614 26788TIP3 H136938 10.560 4.092 2.971 -1.0010 0.1374 -0.3873 26788TIP3 H236939 10.669 4.030 2.886 -2.6156 -1.7469 -1.1617 26789TIP3 OH236940 7.389 7.784 3.429 -0.0241 0.5932 -0.7121 26789TIP3 H136941 7.390 7.703 3.379 0.0553 1.6402 -2.4985 26789TIP3 H236942 7.323 7.839 3.386 -1.5184 0.8022 1.6684 26790TIP3 OH236943 1.904 6.752 3.216 -0.4130 -0.0760 0.4597 26790TIP3 H136944 1.872 6.666 3.189 0.5992 -0.4946 0.5451 26790TIP3 H236945 1.831 6.812 3.198 -0.9655 -0.8776 -0.0227 26791TIP3 OH236946 9.250 4.326 12.885 -0.1317 -0.2085 0.0955 26791TIP3 H136947 9.282 4.247 12.930 1.5232 0.9024 0.9362 26791TIP3 H236948 9.325 4.385 12.882 -1.2840 1.2859 -0.6856 26792TIP3 OH236949 8.861 11.103 4.667 -0.1289 -0.3979 0.0906 26792TIP3 H136950 8.802 11.156 4.720 -0.5768 -0.7273 -0.0683 26792TIP3 H236951 8.833 11.118 4.577 0.9234 0.5177 -0.1065 26793TIP3 OH236952 3.291 8.400 10.477 -0.1075 0.1150 -0.2412 26793TIP3 H136953 3.204 8.416 10.514 0.0126 0.1560 0.0274 26793TIP3 H236954 3.328 8.332 10.533 -0.7633 -1.4078 -1.6074 26794TIP3 OH236955 10.351 1.417 1.020 0.3633 -0.0033 -0.5752 26794TIP3 H136956 10.353 1.377 0.933 0.0352 -0.1815 -0.4987 26794TIP3 H236957 10.263 1.452 1.029 -0.8516 -3.1359 1.1067 26795TIP3 OH236958 1.209 8.971 1.737 -0.4731 -0.2325 -0.1974 26795TIP3 H136959 1.300 8.970 1.708 -0.5575 0.7134 -0.5507 26795TIP3 H236960 1.169 8.896 1.693 0.3451 -1.2443 0.7356 26796TIP3 OH236961 6.573 8.671 12.980 -0.5697 -0.4706 0.7778 26796TIP3 H136962 6.642 8.724 12.939 0.4895 -1.0556 1.7379 26796TIP3 H236963 6.507 8.662 12.912 0.1547 0.3711 -0.0791 26797TIP3 OH236964 1.265 11.173 3.274 -0.0232 -0.0783 -0.2480 26797TIP3 H136965 1.245 11.093 3.323 -0.9514 -1.3473 -2.5031 26797TIP3 H236966 1.179 11.212 3.256 0.1753 -0.2098 -1.6503 26798TIP3 OH236967 8.598 10.393 11.203 -0.7522 -0.1391 -0.3333 26798TIP3 H136968 8.590 10.358 11.114 0.7040 -0.9927 -0.1560 26798TIP3 H236969 8.512 10.379 11.242 -1.1374 -0.6005 -1.3055 26799TIP3 OH236970 2.610 11.628 0.694 0.1354 0.6364 -0.4367 26799TIP3 H136971 2.622 11.615 0.600 0.9082 3.9778 -0.9304 26799TIP3 H236972 2.691 11.595 0.733 -0.5041 -1.5027 -0.7475 26800TIP3 OH236973 7.505 1.305 10.009 -0.2722 -0.2387 -0.5673 26800TIP3 H136974 7.588 1.315 9.963 1.5279 -0.9474 2.2635 26800TIP3 H236975 7.439 1.329 9.945 2.1016 0.5168 -2.9109 26801TIP3 OH236976 11.356 4.270 1.028 0.1443 -0.0792 0.0269 26801TIP3 H136977 11.337 4.198 1.089 -0.0449 1.6322 2.0856 26801TIP3 H236978 11.411 4.330 1.078 0.8998 0.9016 -1.8858 26802TIP3 OH236979 7.636 10.674 9.470 0.1201 -0.5084 -0.3969 26802TIP3 H136980 7.726 10.670 9.501 -0.5591 -0.3125 1.7588 26802TIP3 H236981 7.585 10.635 9.541 -1.5219 -0.3203 -1.4345 26803TIP3 OH236982 11.806 2.688 11.288 -0.2207 -0.2754 0.2528 26803TIP3 H136983 11.731 2.628 11.278 -0.3149 -0.3392 1.2672 26803TIP3 H236984 11.784 2.762 11.233 -1.2069 -0.1434 0.7980 26804TIP3 OH236985 11.587 3.393 3.568 -0.3584 -0.5359 -0.1004 26804TIP3 H136986 11.620 3.483 3.559 -3.0034 0.7437 1.4656 26804TIP3 H236987 11.608 3.369 3.658 -1.8483 -0.4213 0.3094 26805TIP3 OH236988 3.916 7.183 1.536 -0.1313 0.6546 -0.3355 26805TIP3 H136989 3.990 7.202 1.593 -0.1491 0.0436 -0.1017 26805TIP3 H236990 3.919 7.088 1.524 -0.3514 0.7278 -1.0428 26806TIP3 OH236991 1.236 4.138 4.795 -0.2169 0.0172 -0.1155 26806TIP3 H136992 1.174 4.077 4.755 -0.7808 0.5604 -0.0752 26806TIP3 H236993 1.199 4.225 4.780 0.6923 0.3725 -0.3606 26807TIP3 OH236994 3.443 9.632 9.469 -0.1635 -0.0158 -0.0976 26807TIP3 H136995 3.431 9.674 9.384 0.9832 1.3967 0.3916 26807TIP3 H236996 3.529 9.589 9.462 0.3600 0.8773 0.6161 26808TIP3 OH236997 6.031 7.512 13.029 -0.0555 -0.4017 -0.0381 26808TIP3 H136998 6.005 7.423 13.003 -1.8086 -0.5301 1.9538 26808TIP3 H236999 6.007 7.566 12.954 -0.7599 -1.3497 -0.5234 26809TIP3 OH237000 1.782 4.922 2.427 0.1601 0.2572 0.3124 26809TIP3 H137001 1.744 4.834 2.435 -0.2485 0.2667 -1.2751 26809TIP3 H237002 1.726 4.977 2.482 0.2757 -0.4229 1.1279 26810TIP3 OH237003 6.605 9.047 2.391 0.1967 -0.3214 -0.3913 26810TIP3 H137004 6.625 9.073 2.481 1.6777 -2.4281 -0.0437 26810TIP3 H237005 6.614 9.128 2.341 -1.7651 1.1479 1.4503 26811TIP3 OH237006 6.378 11.683 2.600 0.1365 0.4764 -0.2570 26811TIP3 H137007 6.395 11.747 2.669 0.0260 -0.6075 0.8073 26811TIP3 H237008 6.407 11.726 2.520 -0.8146 2.2301 0.2825 26812TIP3 OH237009 3.803 10.673 1.719 0.3318 0.7440 0.6352 26812TIP3 H137010 3.821 10.649 1.810 -0.0238 1.0651 0.7910 26812TIP3 H237011 3.717 10.637 1.700 0.0904 1.3034 0.6553 26813TIP3 OH237012 1.687 3.768 3.021 -0.4307 0.0221 0.0054 26813TIP3 H137013 1.631 3.729 2.954 -0.7317 0.3926 0.0375 26813TIP3 H237014 1.628 3.791 3.093 -0.4265 1.4023 -0.3948 26814TIP3 OH237015 11.683 4.039 10.606 -0.3346 0.3942 -0.0955 26814TIP3 H137016 11.608 4.091 10.638 0.0396 0.9906 -0.1794 26814TIP3 H237017 11.759 4.082 10.644 -0.0882 -0.9480 1.0199 26815TIP3 OH237018 2.661 7.361 2.826 0.0990 0.0270 0.4533 26815TIP3 H137019 2.646 7.327 2.914 0.9791 0.5628 0.8291 26815TIP3 H237020 2.656 7.456 2.835 -2.2019 0.0606 -0.5542 26816TIP3 OH237021 5.237 9.702 11.386 -0.0928 -0.3950 -0.1160 26816TIP3 H137022 5.215 9.702 11.479 0.7523 3.1165 0.2496 26816TIP3 H237023 5.154 9.686 11.341 -0.6141 -1.5614 1.2071 26817TIP3 OH237024 9.538 4.361 11.332 -0.7319 -0.0706 -0.4611 26817TIP3 H137025 9.555 4.318 11.248 -2.3180 1.3606 -1.5798 26817TIP3 H237026 9.464 4.313 11.369 0.8655 -1.6368 0.9019 26818TIP3 OH237027 3.022 6.221 11.483 0.0427 -0.1520 0.3407 26818TIP3 H137028 3.022 6.253 11.574 0.5255 -2.1719 1.1181 26818TIP3 H237029 2.930 6.199 11.466 0.1403 -0.9901 0.8353 26819TIP3 OH237030 3.006 2.761 4.882 -0.8809 -0.0586 -0.6916 26819TIP3 H137031 3.078 2.815 4.847 0.5132 -2.1184 -1.2434 26819TIP3 H237032 2.943 2.824 4.916 1.7766 1.9044 1.0745 26820TIP3 OH237033 2.358 11.765 3.931 0.3474 -0.4927 0.1328 26820TIP3 H137034 2.298 11.709 3.980 1.1554 -0.6858 0.9467 26820TIP3 H237035 2.424 11.704 3.896 0.4564 -0.2065 -0.1637 26821TIP3 OH237036 2.228 2.920 10.844 0.2878 0.0206 -0.0252 26821TIP3 H137037 2.303 2.885 10.892 0.0195 1.5300 1.5918 26821TIP3 H237038 2.180 2.842 10.815 1.0420 -0.9754 1.2683 26822TIP3 OH237039 0.942 2.537 8.795 -0.1574 -0.1169 0.2364 26822TIP3 H137040 1.005 2.527 8.724 0.9160 0.7161 1.0440 26822TIP3 H237041 0.863 2.492 8.764 0.0757 0.7648 -1.7183 26823TIP3 OH237042 5.161 8.498 0.613 -0.8268 -0.3256 0.3538 26823TIP3 H137043 5.240 8.443 0.618 0.7294 1.7192 -0.3449 26823TIP3 H237044 5.121 8.490 0.699 1.0873 -0.1475 1.3270 26824TIP3 OH237045 3.029 5.615 0.677 0.2864 0.0731 -0.4452 26824TIP3 H137046 3.004 5.708 0.673 0.6019 0.3638 2.1863 26824TIP3 H237047 2.949 5.567 0.657 -0.8246 0.9795 1.5010 26825TIP3 OH237048 3.040 4.739 12.003 0.1362 -0.1322 0.0555 26825TIP3 H137049 3.021 4.728 12.096 1.3902 1.5521 0.5750 26825TIP3 H237050 3.136 4.736 11.998 0.1107 0.3930 -1.0751 26826TIP3 OH237051 1.370 7.023 1.469 -0.1904 -0.5828 0.1463 26826TIP3 H137052 1.318 6.973 1.531 -0.7132 -2.1814 -1.5003 26826TIP3 H237053 1.348 6.986 1.383 1.5752 0.5533 -0.8667 26827TIP3 OH237054 9.320 3.983 9.377 -0.2101 -0.3255 -0.7248 26827TIP3 H137055 9.269 4.059 9.349 -1.0439 -0.9219 -0.8738 26827TIP3 H237056 9.264 3.940 9.442 0.6578 -0.3043 0.0582 26828TIP3 OH237057 3.311 10.747 10.144 -0.7002 0.8267 -0.1650 26828TIP3 H137058 3.321 10.731 10.050 0.8797 -1.7343 0.3309 26828TIP3 H237059 3.242 10.813 10.150 -1.8366 0.0644 -3.0541 26829TIP3 OH237060 0.492 4.678 11.227 0.1134 0.3508 -0.5455 26829TIP3 H137061 0.408 4.641 11.200 -0.3766 0.5794 0.6045 26829TIP3 H237062 0.468 4.758 11.274 1.0544 1.1708 -1.4165 26830TIP3 OH237063 4.991 11.552 4.510 0.0456 -0.0662 -1.2336 26830TIP3 H137064 4.985 11.474 4.566 0.5027 -0.2688 -1.4592 26830TIP3 H237065 5.063 11.602 4.547 -0.2192 0.2297 -1.1189 26831TIP3 OH237066 4.979 1.258 9.237 0.6728 -0.3589 -0.3714 26831TIP3 H137067 4.893 1.299 9.230 -0.2872 -1.6189 2.4394 26831TIP3 H237068 5.034 1.325 9.278 -0.1524 -0.8270 1.6345 26832TIP3 OH237069 8.628 7.788 12.890 -0.1412 -0.0644 -0.5147 26832TIP3 H137070 8.691 7.799 12.819 1.5320 1.3464 1.1100 26832TIP3 H237071 8.546 7.823 12.855 1.0996 2.4207 -1.1749 26833TIP3 OH237072 9.574 4.999 7.323 0.0153 0.5776 0.3398 26833TIP3 H137073 9.527 5.080 7.340 0.4071 0.9585 -0.3402 26833TIP3 H237074 9.530 4.933 7.377 -0.3019 1.2425 0.8989 26834TIP3 OH237075 6.997 8.248 3.853 0.2543 -0.3263 0.4332 26834TIP3 H137076 7.052 8.182 3.810 -0.2516 -1.6101 1.7000 26834TIP3 H237077 6.909 8.211 3.852 -0.7702 1.8901 -1.9415 26835TIP3 OH237078 2.403 8.852 4.151 0.4668 0.0240 0.3480 26835TIP3 H137079 2.413 8.761 4.181 3.2296 0.6276 1.5947 26835TIP3 H237080 2.437 8.852 4.062 1.0281 -0.1074 0.5527 26836TIP3 OH237081 0.266 8.664 3.110 -0.3833 -0.0486 0.0638 26836TIP3 H137082 0.354 8.675 3.077 -0.7225 -0.1654 -0.9062 26836TIP3 H237083 0.247 8.745 3.158 0.5476 -0.3738 1.0231 26837TIP3 OH237084 0.993 8.600 11.600 0.0552 0.1154 0.1924 26837TIP3 H137085 0.963 8.678 11.647 0.7687 0.0958 0.6953 26837TIP3 H237086 1.013 8.631 11.512 2.1297 0.9350 0.8812 26838TIP3 OH237087 1.502 2.802 10.347 -0.2252 0.1809 -0.0920 26838TIP3 H137088 1.419 2.817 10.393 -0.0460 -1.1039 0.6824 26838TIP3 H237089 1.497 2.711 10.317 0.1784 0.6208 -1.6071 26839TIP3 OH237090 7.502 8.059 11.552 0.2559 0.1674 0.3844 26839TIP3 H137091 7.590 8.051 11.589 0.6865 -2.2985 -0.9656 26839TIP3 H237092 7.457 7.979 11.578 -0.4692 -0.1589 -1.6532 26840TIP3 OH237093 9.965 8.791 10.947 -0.4182 -0.5443 -0.0153 26840TIP3 H137094 9.950 8.744 11.029 -0.0365 -2.2692 -0.8806 26840TIP3 H237095 9.920 8.875 10.958 -1.1276 -1.1060 1.6038 26841TIP3 OH237096 10.723 5.008 3.097 -0.0129 0.2326 0.4323 26841TIP3 H137097 10.796 5.059 3.062 0.0399 1.3058 1.9826 26841TIP3 H237098 10.763 4.953 3.165 -0.7159 1.3048 1.7494 26842TIP3 OH237099 5.993 1.908 13.053 -0.3590 0.1066 -0.0701 26842TIP3 H137100 6.071 1.963 13.049 0.5806 -1.1313 0.4773 26842TIP3 H237101 5.947 1.936 13.132 -0.6392 1.0271 -0.5437 26843TIP3 OH237102 8.650 1.412 11.031 -0.3436 0.3858 0.0724 26843TIP3 H137103 8.580 1.478 11.027 -1.3095 -0.5812 0.6149 26843TIP3 H237104 8.607 1.334 11.066 0.3450 -1.1177 -2.2370 26844TIP3 OH237105 2.989 10.851 2.366 0.5437 -0.0400 0.0944 26844TIP3 H137106 3.036 10.889 2.441 -1.1519 -1.4715 2.0216 26844TIP3 H237107 2.942 10.777 2.404 -2.4086 0.6649 -1.9163 26845TIP3 OH237108 9.125 3.099 11.698 -0.2596 0.1411 -0.1826 26845TIP3 H137109 9.050 3.095 11.758 1.4233 3.0400 2.3689 26845TIP3 H237110 9.110 3.178 11.646 -0.0295 -0.5416 -1.3406 26846TIP3 OH237111 3.847 2.892 8.965 0.0038 0.1125 0.2817 26846TIP3 H137112 3.835 2.987 8.968 1.2140 0.3651 -1.1781 26846TIP3 H237113 3.941 2.881 8.955 0.1231 -1.3516 2.4747 26847TIP3 OH237114 3.877 0.559 2.790 -0.2565 0.0365 0.6296 26847TIP3 H137115 3.918 0.571 2.704 -0.0802 -1.9117 0.3850 26847TIP3 H237116 3.926 0.617 2.848 0.7916 0.0920 -0.2674 26848TIP3 OH237117 1.212 1.927 3.150 0.2932 0.5147 -0.5552 26848TIP3 H137118 1.144 1.940 3.217 1.2035 1.3994 0.2306 26848TIP3 H237119 1.295 1.936 3.198 0.9708 0.8835 -1.7573 26849TIP3 OH237120 11.170 4.633 11.099 -0.3132 0.0310 0.4611 26849TIP3 H137121 11.222 4.710 11.078 -0.5624 0.8346 2.6336 26849TIP3 H237122 11.232 4.572 11.140 -0.6362 0.1590 1.1620 26850TIP3 OH237123 10.419 6.314 11.884 0.2720 -0.3221 -0.1087 26850TIP3 H137124 10.455 6.316 11.972 -1.7910 1.1127 0.7769 26850TIP3 H237125 10.377 6.228 11.876 -0.0737 -0.2151 0.5476 26851TIP3 OH237126 3.299 7.020 10.909 0.6613 -0.4924 -0.6234 26851TIP3 H137127 3.287 7.060 10.823 -0.3937 -1.2338 -0.8471 26851TIP3 H237128 3.313 6.927 10.890 0.3863 -0.6688 0.0013 26852TIP3 OH237129 11.379 1.545 1.294 0.8575 -0.2825 -0.3196 26852TIP3 H137130 11.319 1.530 1.367 2.2026 0.1250 0.9151 26852TIP3 H237131 11.344 1.492 1.223 -1.2610 0.3786 0.1750 26853TIP3 OH237132 1.412 8.632 1.125 0.2915 -0.0600 -0.1251 26853TIP3 H137133 1.357 8.604 1.052 0.1473 0.7121 -0.3173 26853TIP3 H237134 1.354 8.628 1.201 0.4067 -0.7422 -0.0646 26854TIP3 OH237135 11.659 2.393 2.018 1.1625 -0.3908 0.1445 26854TIP3 H137136 11.625 2.331 1.953 0.6079 -0.1531 0.2037 26854TIP3 H237137 11.704 2.338 2.083 0.9015 -0.7084 0.0569 26855TIP3 OH237138 7.646 4.309 11.481 -0.9150 0.2850 0.5687 26855TIP3 H137139 7.613 4.289 11.393 0.8641 1.3438 -0.3876 26855TIP3 H237140 7.620 4.400 11.496 1.2427 1.0605 -0.1065 26856TIP3 OH237141 10.724 2.360 3.718 0.5750 -0.4627 -0.1605 26856TIP3 H137142 10.698 2.451 3.736 -2.0998 -1.1279 -0.2344 26856TIP3 H237143 10.779 2.336 3.792 -0.1073 0.6869 0.7555 26857TIP3 OH237144 1.615 2.930 2.355 0.1134 0.6842 -0.1327 26857TIP3 H137145 1.596 3.018 2.324 1.0397 1.3684 1.1716 26857TIP3 H237146 1.533 2.900 2.395 -0.4708 0.5780 -1.3609 26858TIP3 OH237147 11.535 7.094 2.177 0.0941 0.2223 0.1676 26858TIP3 H137148 11.587 7.168 2.207 0.6922 -0.5757 1.1724 26858TIP3 H237149 11.451 7.132 2.151 1.0600 1.4892 -1.2167 26859TIP3 OH237150 9.622 10.623 9.548 0.6336 -0.2452 0.4902 26859TIP3 H137151 9.689 10.580 9.601 1.1584 -0.8254 -0.6258 26859TIP3 H237152 9.671 10.673 9.483 0.0133 1.1360 1.0332 26860TIP3 OH237153 3.233 4.244 1.309 0.0468 0.0319 -0.3783 26860TIP3 H137154 3.173 4.313 1.335 -0.4548 -0.8917 1.0367 26860TIP3 H237155 3.320 4.281 1.326 -0.2351 -0.4372 2.6478 26861TIP3 OH237156 11.038 9.152 2.323 0.8387 -0.3026 -0.7004 26861TIP3 H137157 10.962 9.136 2.379 1.6314 0.6091 0.6831 26861TIP3 H237158 11.001 9.172 2.237 -0.4432 -0.5510 -0.2243 26862TIP3 OH237159 0.421 11.200 8.177 -0.8999 -0.4564 0.3179 26862TIP3 H137160 0.368 11.131 8.138 0.0239 -0.3199 -1.2420 26862TIP3 H237161 0.373 11.224 8.256 -2.2343 -1.5414 -0.1112 26863TIP3 OH237162 3.294 9.940 1.473 0.0951 -0.0944 0.0641 26863TIP3 H137163 3.376 9.891 1.484 -0.1409 -0.5070 0.0249 26863TIP3 H237164 3.317 10.030 1.494 0.7619 -0.0488 -0.7742 26864TIP3 OH237165 5.090 8.845 4.542 0.3583 0.7826 0.0595 26864TIP3 H137166 5.010 8.898 4.537 -1.1646 -1.4053 -0.1023 26864TIP3 H237167 5.158 8.901 4.506 -1.5139 1.9874 -1.8462 26865TIP3 OH237168 1.455 6.837 3.039 0.0689 0.0059 -0.0078 26865TIP3 H137169 1.513 6.878 2.975 0.0547 -1.8333 -1.3030 26865TIP3 H237170 1.502 6.842 3.122 1.1296 0.4350 -0.6134 26866TIP3 OH237171 3.139 4.178 0.009 -0.0050 0.9629 0.1701 26866TIP3 H137172 3.154 4.104 0.068 -3.5090 -2.4105 -2.6302 26866TIP3 H237173 3.227 4.210 -0.011 1.7863 -2.4415 1.6558 26867TIP3 OH237174 9.101 7.197 2.762 -0.6384 -0.1708 -0.4645 26867TIP3 H137175 9.153 7.250 2.822 0.4463 1.4063 -2.6668 26867TIP3 H237176 9.010 7.213 2.787 -0.1950 -0.5300 1.4800 26868TIP3 OH237177 2.053 6.101 2.902 0.0665 -0.5313 -0.2169 26868TIP3 H137178 1.992 6.174 2.910 -1.7561 -1.9816 -0.1018 26868TIP3 H237179 2.058 6.064 2.990 1.4449 -0.2204 -0.1439 26869TIP3 OH237180 6.705 6.934 4.466 0.1268 -0.2371 -0.3686 26869TIP3 H137181 6.697 7.026 4.439 2.4193 -0.0002 -0.4805 26869TIP3 H237182 6.684 6.935 4.559 1.4242 0.7019 -0.0471 26870TIP3 OH237183 10.883 0.451 2.396 -0.4636 -0.5471 -0.6753 26870TIP3 H137184 10.924 0.377 2.352 0.7429 -0.2873 -0.0324 26870TIP3 H237185 10.928 0.456 2.481 -0.7509 0.7090 -0.5813 26871TIP3 OH237186 9.681 6.426 0.659 0.2095 -0.3203 -0.1770 26871TIP3 H137187 9.748 6.495 0.653 -0.1869 0.1196 0.3485 26871TIP3 H237188 9.601 6.472 0.684 -0.3361 -0.8189 -0.9560 26872TIP3 OH237189 2.139 0.985 8.491 0.1549 0.0415 0.4126 26872TIP3 H137190 2.152 1.002 8.584 -0.9058 -0.4447 0.6708 26872TIP3 H237191 2.184 1.057 8.446 0.6019 0.3220 1.3022 26873TIP3 OH237192 0.183 0.516 12.707 0.5797 0.7812 0.2035 26873TIP3 H137193 0.251 0.470 12.756 -0.4062 -1.2271 -0.1859 26873TIP3 H237194 0.198 0.608 12.726 2.9469 0.3723 0.6916 26874TIP3 OH237195 1.394 0.359 0.467 -0.2238 0.5889 -0.1574 26874TIP3 H137196 1.447 0.383 0.543 -2.0772 0.7128 1.1401 26874TIP3 H237197 1.390 0.439 0.415 1.1102 0.4828 -0.4635 26875TIP3 OH237198 1.651 4.656 13.201 0.4172 -0.3030 0.0004 26875TIP3 H137199 1.578 4.601 13.172 1.0278 -1.2280 0.1953 26875TIP3 H237200 1.637 4.739 13.156 -0.8078 -0.4294 0.1030 26876TIP3 OH237201 7.954 6.729 9.897 0.2193 -0.0681 -0.0091 26876TIP3 H137202 7.954 6.815 9.855 -1.0495 0.3867 0.8791 26876TIP3 H237203 8.033 6.687 9.864 0.2928 1.0174 -1.3109 26877TIP3 OH237204 5.459 2.043 0.345 0.6254 0.3017 -0.2627 26877TIP3 H137205 5.389 2.057 0.280 0.4273 0.1670 -0.0794 26877TIP3 H237206 5.540 2.059 0.296 0.4263 1.9319 -0.1176 26878TIP3 OH237207 1.154 10.069 12.129 0.1731 0.7001 -0.2840 26878TIP3 H137208 1.186 10.132 12.065 -0.7446 0.0105 -1.4772 26878TIP3 H237209 1.093 10.014 12.079 -1.2841 0.7046 1.3905 26879TIP3 OH237210 7.876 0.067 12.546 0.2859 0.2428 0.2891 26879TIP3 H137211 7.960 0.034 12.577 0.1989 0.4452 0.7517 26879TIP3 H237212 7.898 0.122 12.471 0.3797 -1.3258 -0.8764 26880TIP3 OH237213 7.563 4.412 3.260 0.6005 -0.2421 0.0046 26880TIP3 H137214 7.618 4.405 3.182 0.7822 1.0901 -0.0138 26880TIP3 H237215 7.496 4.345 3.248 -0.1091 0.7395 -1.8929 26881TIP3 OH237216 11.136 3.743 2.525 -0.3368 0.1501 0.1715 26881TIP3 H137217 11.105 3.830 2.551 -4.3519 -1.2233 0.7257 26881TIP3 H237218 11.139 3.747 2.429 2.1135 1.5412 0.2187 26882TIP3 OH237219 1.280 7.747 2.502 0.1864 0.0225 -0.9685 26882TIP3 H137220 1.228 7.677 2.462 -0.5103 1.2810 -2.3415 26882TIP3 H237221 1.216 7.812 2.530 0.9096 0.7553 -0.9914 26883TIP3 OH237222 8.331 10.731 0.530 -0.2801 -0.1424 -0.5154 26883TIP3 H137223 8.297 10.740 0.441 -1.6526 -0.9329 -0.1136 26883TIP3 H237224 8.404 10.670 0.522 -0.4981 -0.3353 -1.0856 26884TIP3 OH237225 6.219 2.207 0.723 0.4579 0.6529 -0.5973 26884TIP3 H137226 6.250 2.169 0.805 -0.6040 0.8992 -0.0620 26884TIP3 H237227 6.145 2.263 0.749 0.5550 1.2896 -1.6365 26885TIP3 OH237228 8.313 9.109 12.157 -0.3782 -0.3971 -0.2642 26885TIP3 H137229 8.366 9.110 12.077 1.8570 -0.2390 1.1418 26885TIP3 H237230 8.302 9.016 12.177 -1.3811 -0.4522 -0.9911 26886TIP3 OH237231 0.048 8.589 12.926 -0.0457 -0.2595 -0.0611 26886TIP3 H137232 -0.022 8.555 12.871 0.1299 -0.7848 0.0338 26886TIP3 H237233 0.038 8.684 12.922 -0.8411 -0.3359 0.0597 26887TIP3 OH237234 5.220 3.111 12.874 -0.0946 0.5950 0.0511 26887TIP3 H137235 5.194 3.113 12.966 0.6665 0.7556 0.2755 26887TIP3 H237236 5.314 3.130 12.875 -0.0446 0.4610 -0.7496 26888TIP3 OH237237 3.807 4.721 10.071 1.3437 -0.4865 -0.4819 26888TIP3 H137238 3.743 4.736 10.001 1.0173 -0.5141 -0.1907 26888TIP3 H237239 3.872 4.791 10.059 0.3632 0.5788 0.2423 26889TIP3 OH237240 5.676 9.467 3.678 -0.0150 -0.2580 0.0425 26889TIP3 H137241 5.748 9.408 3.656 0.2319 0.3629 -0.8615 26889TIP3 H237242 5.597 9.417 3.657 0.1832 -0.4113 -0.3497 26890TIP3 OH237243 6.755 1.488 8.196 -0.4339 0.4718 0.0885 26890TIP3 H137244 6.760 1.452 8.108 -0.2646 -2.9218 1.3466 26890TIP3 H237245 6.773 1.582 8.185 -3.1661 0.7608 -3.7608 26891TIP3 OH237246 10.274 8.377 12.987 0.4601 -0.5444 -0.0961 26891TIP3 H137247 10.272 8.443 13.056 4.9929 0.4671 -0.6198 26891TIP3 H237248 10.268 8.294 13.033 -0.2614 0.1514 1.1167 26892TIP3 OH237249 0.332 0.164 0.492 -0.1674 -0.2903 0.0122 26892TIP3 H137250 0.365 0.235 0.546 2.4331 -0.9347 -0.5998 26892TIP3 H237251 0.336 0.086 0.548 -2.4739 -0.1590 0.4970 26893TIP3 OH237252 3.947 6.286 11.158 -0.0181 -0.3051 -0.3859 26893TIP3 H137253 4.005 6.337 11.215 1.5453 1.9311 -3.6965 26893TIP3 H237254 3.875 6.260 11.215 0.7226 2.8726 2.3193 26894TIP3 OH237255 11.695 7.731 12.747 -0.1249 0.0694 0.0453 26894TIP3 H137256 11.601 7.746 12.740 -0.1693 -0.6733 -1.3648 26894TIP3 H237257 11.712 7.725 12.841 -1.1102 2.3162 0.4301 26895TIP3 OH237258 0.850 2.607 10.378 0.1498 -0.1641 -0.0642 26895TIP3 H137259 0.797 2.648 10.446 1.2018 -0.3221 0.8754 26895TIP3 H237260 0.869 2.519 10.410 -0.4574 -0.7282 -1.1843 26896TIP3 OH237261 1.327 2.794 3.609 -0.1682 0.0927 -0.3108 26896TIP3 H137262 1.324 2.700 3.624 -0.7227 0.3296 1.3597 26896TIP3 H237263 1.240 2.816 3.578 -0.6318 0.2802 1.0612 26897TIP3 OH237264 1.884 8.258 2.951 -0.0082 0.1397 -0.0221 26897TIP3 H137265 1.817 8.248 2.884 -0.6590 0.7350 0.5197 26897TIP3 H237266 1.847 8.321 3.013 2.1490 2.6297 -1.0845 26898TIP3 OH237267 2.825 2.310 0.104 -0.3478 0.0053 0.4842 26898TIP3 H137268 2.783 2.224 0.109 -2.3324 0.7456 -1.5211 26898TIP3 H237269 2.758 2.371 0.135 -0.6506 1.1791 -2.2344 26899TIP3 OH237270 6.937 4.519 11.701 0.2663 0.3972 0.0784 26899TIP3 H137271 6.942 4.426 11.723 1.5315 0.4137 -0.0922 26899TIP3 H237272 7.021 4.555 11.728 -1.0979 2.0444 2.4908 26900TIP3 OH237273 7.252 0.194 3.710 0.0057 -0.6016 0.3181 26900TIP3 H137274 7.287 0.279 3.734 -0.2660 -0.4212 0.0766 26900TIP3 H237275 7.238 0.199 3.616 0.7644 -1.1934 0.1593 26901TIP3 OH237276 1.179 11.199 0.642 -0.3366 0.3628 0.4238 26901TIP3 H137277 1.273 11.188 0.658 -0.4721 -1.0759 0.3568 26901TIP3 H237278 1.151 11.264 0.706 0.6799 0.7225 0.5199 26902TIP3 OH237279 4.836 3.175 12.932 -0.0159 0.1957 -0.1557 26902TIP3 H137280 4.905 3.170 12.998 0.0015 -3.7954 -0.2054 26902TIP3 H237281 4.875 3.137 12.853 -1.6330 -0.2362 -0.8049 26903TIP3 OH237282 8.639 3.818 0.603 -0.3732 -0.7594 0.2198 26903TIP3 H137283 8.690 3.770 0.537 0.5713 -0.8151 0.9588 26903TIP3 H237284 8.548 3.805 0.577 -0.0534 2.1361 -3.1285 26904TIP3 OH237285 3.543 4.587 1.762 -0.1163 0.4905 0.0557 26904TIP3 H137286 3.528 4.682 1.763 0.6487 0.6194 0.0723 26904TIP3 H237287 3.635 4.577 1.787 -0.4538 -0.3234 1.0144 26905TIP3 OH237288 9.765 6.152 9.300 -0.4317 -0.0580 0.1170 26905TIP3 H137289 9.763 6.201 9.218 -1.6284 3.2100 1.9239 26905TIP3 H237290 9.857 6.152 9.326 -0.4997 2.1400 0.4996 26906TIP3 OH237291 8.965 9.593 3.035 -0.1296 0.1035 0.2556 26906TIP3 H137292 8.901 9.623 3.100 -1.4243 -0.4377 -0.7467 26906TIP3 H237293 9.042 9.570 3.088 -1.4621 -1.2160 1.7230 26907TIP3 OH237294 7.724 5.014 3.252 -0.3551 -0.0621 -0.0149 26907TIP3 H137295 7.759 5.085 3.199 -1.0801 0.1527 -0.2132 26907TIP3 H237296 7.716 4.940 3.192 -0.4642 -0.0386 -0.0303 26908TIP3 OH237297 7.579 6.694 11.703 -0.6217 -0.0096 -0.5797 26908TIP3 H137298 7.541 6.760 11.760 -0.0299 -0.5989 0.5158 26908TIP3 H237299 7.576 6.733 11.616 -0.4698 1.3829 0.0199 26909TIP3 OH237300 6.937 2.116 9.830 0.0649 0.3758 -0.1782 26909TIP3 H137301 7.005 2.174 9.796 -0.5196 1.0136 -0.2905 26909TIP3 H237302 6.931 2.139 9.923 0.6550 -0.3538 0.0545 26910TIP3 OH237303 2.740 8.171 10.281 0.2658 -1.3275 0.1960 26910TIP3 H137304 2.830 8.161 10.313 -0.2910 0.9779 2.9122 26910TIP3 H237305 2.741 8.254 10.232 -0.1785 -1.8160 -0.6520 26911TIP3 OH237306 6.000 5.176 4.286 0.0484 0.5661 0.1953 26911TIP3 H137307 6.075 5.217 4.244 -0.1983 1.1587 0.3245 26911TIP3 H237308 6.024 5.083 4.294 -0.5161 0.0761 -2.6894 26912TIP3 OH237309 1.895 6.244 0.255 0.1450 -0.1502 -0.1578 26912TIP3 H137310 1.988 6.223 0.268 -0.2056 -2.3042 -0.7648 26912TIP3 H237311 1.893 6.295 0.174 0.6022 -2.4598 -1.7121 26913TIP3 OH237312 6.978 2.958 3.297 -0.2818 0.1263 0.4484 26913TIP3 H137313 6.957 2.991 3.210 -1.8010 1.6677 1.3248 26913TIP3 H237314 6.930 3.015 3.357 -0.1250 -1.5204 2.2717 26914TIP3 OH237315 3.565 9.335 2.450 -0.1610 0.4565 -0.1361 26914TIP3 H137316 3.489 9.371 2.405 0.0024 0.2108 -0.6140 26914TIP3 H237317 3.622 9.303 2.380 -0.5809 -1.2917 0.2700 26915TIP3 OH237318 7.291 10.695 0.027 0.2107 -0.1125 0.2470 26915TIP3 H137319 7.311 10.729 -0.060 -2.2844 1.6054 0.2551 26915TIP3 H237320 7.338 10.755 0.086 -0.5117 0.5882 0.1307 26916TIP3 OH237321 7.240 0.849 11.500 -0.0677 0.0535 0.2060 26916TIP3 H137322 7.229 0.873 11.408 -0.3075 1.0632 0.4824 26916TIP3 H237323 7.167 0.893 11.544 0.9702 0.9363 1.0969 26917TIP3 OH237324 9.272 8.149 0.123 0.0884 0.1764 0.2657 26917TIP3 H137325 9.191 8.099 0.130 0.6568 -1.1463 -1.7030 26917TIP3 H237326 9.297 8.141 0.031 2.3575 0.7067 0.7768 26918TIP3 OH237327 11.025 10.427 0.050 0.7222 -0.2301 0.0789 26918TIP3 H137328 11.107 10.430 0.000 1.0270 -0.2013 0.5725 26918TIP3 H237329 11.053 10.415 0.141 0.1595 -0.7665 0.1913 26919TIP3 OH237330 1.398 11.502 10.479 0.1687 0.5192 0.3711 26919TIP3 H137331 1.451 11.502 10.399 -1.5450 0.9085 -0.8297 26919TIP3 H237332 1.434 11.573 10.532 0.2089 1.4643 -0.8709 26920TIP3 OH237333 0.761 0.833 9.769 -0.1833 0.1362 -0.1787 26920TIP3 H137334 0.846 0.835 9.726 -0.7384 -0.3653 -1.3427 26920TIP3 H237335 0.763 0.756 9.825 0.6942 1.0197 1.0679 26921TIP3 OH237336 8.013 10.286 11.419 -0.3588 -0.4611 -0.4093 26921TIP3 H137337 7.935 10.237 11.445 -0.5945 0.8688 1.5348 26921TIP3 H237338 8.025 10.264 11.326 -2.2461 -1.7298 -0.3994 26922TIP3 OH237339 8.376 9.451 11.647 -0.6014 -0.0786 -0.3017 26922TIP3 H137340 8.289 9.462 11.684 -0.9286 -0.1699 -1.0425 26922TIP3 H237341 8.388 9.356 11.643 -0.1910 -0.0687 0.4246 26923TIP3 OH237342 0.577 11.163 3.047 0.4378 0.3665 0.1452 26923TIP3 H137343 0.539 11.248 3.027 2.3632 0.9118 -1.4724 26923TIP3 H237344 0.556 11.109 2.971 0.3183 -0.2179 0.5894 26924TIP3 OH237345 11.217 5.705 8.754 -0.0024 -0.4248 -0.0209 26924TIP3 H137346 11.160 5.748 8.691 -0.6065 0.5626 1.1493 26924TIP3 H237347 11.295 5.682 8.705 0.0789 1.4683 -0.8453 26925TIP3 OH237348 7.927 5.230 0.162 -0.0238 0.0627 -0.3993 26925TIP3 H137349 7.971 5.164 0.216 -1.1402 -1.6685 -1.5142 26925TIP3 H237350 7.857 5.264 0.218 2.0107 2.1860 1.0627 26926TIP3 OH237351 0.303 9.537 9.113 -0.5720 -0.2605 -0.1020 26926TIP3 H137352 0.357 9.509 9.187 -1.3230 -0.8544 0.2332 26926TIP3 H237353 0.340 9.490 9.038 2.1005 2.5426 -0.7595 26927TIP3 OH237354 8.340 1.013 10.527 -0.0095 0.3396 -0.3364 26927TIP3 H137355 8.273 1.074 10.558 0.6678 1.2722 -0.6805 26927TIP3 H237356 8.409 1.017 10.593 0.5670 0.8515 -0.9586 26928TIP3 OH237357 3.076 8.162 12.846 -1.1281 -0.7615 -0.6677 26928TIP3 H137358 2.999 8.121 12.806 -0.9983 -2.1392 0.4269 26928TIP3 H237359 3.064 8.149 12.940 0.5144 -1.1206 -0.4874 26929TIP3 OH237360 8.319 6.701 0.313 -0.0896 0.2961 0.8142 26929TIP3 H137361 8.230 6.671 0.293 0.3748 -0.3893 -0.3955 26929TIP3 H237362 8.311 6.795 0.324 -0.9994 0.2167 0.9233 26930TIP3 OH237363 7.274 10.851 2.367 -0.5130 0.3116 -0.2632 26930TIP3 H137364 7.285 10.768 2.413 -0.0476 0.8933 0.7058 26930TIP3 H237365 7.346 10.854 2.305 0.4928 0.7344 0.8790 26931TIP3 OH237366 9.607 3.986 4.255 -0.4535 -0.0826 0.5627 26931TIP3 H137367 9.585 4.066 4.206 -0.7355 -1.1307 -1.0978 26931TIP3 H237368 9.525 3.959 4.296 -0.3898 0.3820 1.0131 26932TIP3 OH237369 11.591 7.651 9.823 -0.3095 -0.0813 -0.5160 26932TIP3 H137370 11.557 7.680 9.739 -1.2178 -0.8419 -0.4249 26932TIP3 H237371 11.664 7.593 9.801 -0.1753 0.1832 -0.7649 26933TIP3 OH237372 2.426 3.215 2.722 -1.1380 0.7138 0.2816 26933TIP3 H137373 2.468 3.296 2.693 2.1019 -0.3905 1.4481 26933TIP3 H237374 2.378 3.239 2.801 -2.1365 1.8713 -0.6354 26934TIP3 OH237375 4.084 8.537 11.416 -0.0599 0.9149 -0.3334 26934TIP3 H137376 4.086 8.627 11.383 -1.7441 0.3616 -2.0886 26934TIP3 H237377 4.054 8.546 11.507 0.1590 2.1275 -0.3619 26935TIP3 OH237378 0.809 10.083 11.269 0.1456 0.2855 -0.3708 26935TIP3 H137379 0.881 10.088 11.331 1.9716 0.4562 -2.3783 26935TIP3 H237380 0.835 10.142 11.198 -1.8152 0.0567 -1.3395 26936TIP3 OH237381 7.074 4.894 3.232 -0.5079 -0.0169 -0.0803 26936TIP3 H137382 7.089 4.858 3.319 0.8088 -1.1429 -0.7328 26936TIP3 H237383 7.158 4.932 3.206 -0.4835 -0.8520 -1.3521 26937TIP3 OH237384 0.117 5.299 3.911 -0.2665 0.1559 -0.2102 26937TIP3 H137385 0.122 5.332 4.001 0.4760 0.0143 -0.1856 26937TIP3 H237386 0.033 5.253 3.906 -0.5989 0.7171 0.2166 26938TIP3 OH237387 5.379 0.747 9.635 0.0335 -0.2970 -0.4566 26938TIP3 H137388 5.425 0.684 9.691 -1.1606 -2.3305 -1.6443 26938TIP3 H237389 5.292 0.755 9.674 0.4292 1.3248 0.1614 26939TIP3 OH237390 3.040 10.727 12.805 0.0249 0.3944 0.6757 26939TIP3 H137391 3.116 10.779 12.779 0.2765 0.2791 1.1709 26939TIP3 H237392 3.028 10.747 12.898 -0.2037 -0.0260 0.7389 26940TIP3 OH237393 5.098 3.412 11.820 -0.1092 0.7560 -0.8784 26940TIP3 H137394 5.073 3.491 11.870 -0.7571 -0.2805 0.5078 26940TIP3 H237395 5.064 3.428 11.732 -2.9413 0.8278 0.1052 26941TIP3 OH237396 10.488 7.608 7.980 0.2375 0.0639 -0.0129 26941TIP3 H137397 10.517 7.530 7.933 0.0900 -0.5223 0.8338 26941TIP3 H237398 10.563 7.666 7.980 0.5329 -0.3154 -0.1792 26942TIP3 OH237399 9.087 7.298 10.883 -0.3436 -0.1046 0.0561 26942TIP3 H137400 9.088 7.381 10.932 -1.0458 1.1128 -1.8612 26942TIP3 H237401 9.164 7.302 10.827 -1.4836 0.2854 -1.5679 26943TIP3 OH237402 5.562 5.058 10.744 -0.5280 -0.1045 -0.6068 26943TIP3 H137403 5.588 4.966 10.749 -3.2778 -1.0240 -1.2678 26943TIP3 H237404 5.504 5.062 10.667 0.3497 2.4305 -1.2144 26944TIP3 OH237405 0.932 4.766 4.729 -0.6183 0.2687 0.9095 26944TIP3 H137406 1.020 4.737 4.755 0.1529 -0.2854 -1.9464 26944TIP3 H237407 0.948 4.831 4.660 -2.4581 1.3725 1.4551 26945TIP3 OH237408 2.086 10.651 1.922 -0.4999 0.5697 0.4684 26945TIP3 H137409 2.038 10.733 1.930 -2.0312 -0.4323 2.2842 26945TIP3 H237410 2.028 10.585 1.959 0.9987 -1.2359 -0.2325 26946TIP3 OH237411 7.837 3.669 11.344 0.5021 0.2122 0.1111 26946TIP3 H137412 7.863 3.615 11.418 2.8860 0.1018 -0.7392 26946TIP3 H237413 7.813 3.753 11.384 0.8139 -0.1423 1.0856 26947TIP3 OH237414 0.462 9.625 2.217 0.7212 -0.3778 0.3284 26947TIP3 H137415 0.474 9.549 2.274 0.7746 0.9926 2.2278 26947TIP3 H237416 0.548 9.639 2.176 1.5155 0.2641 2.1065 26948TIP3 OH237417 4.805 11.518 10.099 -0.3533 -0.0912 0.0436 26948TIP3 H137418 4.769 11.501 10.186 -1.3255 -0.4994 -0.4232 26948TIP3 H237419 4.733 11.558 10.050 0.3173 0.5564 -0.4545 26949TIP3 OH237420 3.268 0.300 1.838 -0.0765 -0.1325 -0.1596 26949TIP3 H137421 3.306 0.317 1.752 -0.5983 1.5123 -0.0990 26949TIP3 H237422 3.306 0.216 1.865 -1.3283 -1.6521 -2.7531 26950TIP3 OH237423 5.430 4.872 2.298 0.1793 0.0771 0.3052 26950TIP3 H137424 5.352 4.926 2.310 1.0529 1.0703 1.7315 26950TIP3 H237425 5.470 4.906 2.218 -0.5813 -0.1576 -0.1988 26951TIP3 OH237426 1.495 5.074 12.753 -0.9883 -1.0049 0.1527 26951TIP3 H137427 1.414 5.093 12.801 -0.8631 -0.5721 0.1944 26951TIP3 H237428 1.474 5.094 12.662 -1.2322 -1.8455 0.0069 26952TIP3 OH237429 4.955 10.481 2.855 0.6115 -0.7436 0.0126 26952TIP3 H137430 5.046 10.475 2.886 1.0873 -1.7076 -1.4399 26952TIP3 H237431 4.962 10.531 2.773 -0.3230 0.0691 0.4175 26953TIP3 OH237432 6.751 3.923 4.195 -0.0679 0.4239 0.1557 26953TIP3 H137433 6.778 3.895 4.283 -0.3561 -1.5803 -0.3509 26953TIP3 H237434 6.714 3.845 4.155 -0.2700 1.3871 -1.6450 26954TIP3 OH237435 3.838 0.945 1.386 -0.2297 -0.0138 0.1426 26954TIP3 H137436 3.849 0.981 1.474 -0.7163 0.2967 0.0805 26954TIP3 H237437 3.756 0.983 1.355 -0.9074 -1.3898 0.1798 26955TIP3 OH237438 8.805 8.980 8.425 -0.5427 0.3169 0.0504 26955TIP3 H137439 8.827 8.894 8.389 0.8230 0.8479 -0.4884 26955TIP3 H237440 8.759 9.024 8.354 1.9147 1.2681 -1.0643 26956TIP3 OH237441 8.123 4.879 9.540 0.4590 -0.0982 0.0613 26956TIP3 H137442 8.059 4.887 9.612 0.0904 -2.4492 0.0691 26956TIP3 H237443 8.082 4.926 9.467 -0.4544 -0.0397 0.5893 26957TIP3 OH237444 10.486 2.689 2.361 0.1799 -0.2686 0.5779 26957TIP3 H137445 10.440 2.607 2.379 -0.1324 0.0691 1.3222 26957TIP3 H237446 10.518 2.679 2.271 0.5950 -1.4148 0.8436 26958TIP3 OH237447 0.645 8.528 1.501 -0.1577 0.4109 0.6059 26958TIP3 H137448 0.657 8.461 1.433 0.1140 2.1903 -1.1932 26958TIP3 H237449 0.611 8.604 1.454 -1.9830 1.0831 2.8404 26959TIP3 OH237450 1.294 3.853 12.136 -0.6624 -0.5487 0.3071 26959TIP3 H137451 1.268 3.917 12.202 2.6680 0.5319 0.7977 26959TIP3 H237452 1.352 3.901 12.077 0.7424 -2.7138 -0.2112 26960TIP3 OH237453 1.539 3.193 0.752 -0.2902 -0.4410 -0.4503 26960TIP3 H137454 1.593 3.272 0.757 0.3117 -0.6345 -2.6303 26960TIP3 H237455 1.590 3.126 0.797 0.3068 -0.1252 -0.6386 26961TIP3 OH237456 10.596 9.022 10.606 -0.1656 0.1370 -0.0291 26961TIP3 H137457 10.645 9.101 10.629 1.2772 -1.2060 1.7858 26961TIP3 H237458 10.657 8.969 10.555 -0.2976 -0.8077 0.7700 26962TIP3 OH237459 6.251 5.553 12.664 -0.3703 -0.2315 -0.0123 26962TIP3 H137460 6.282 5.614 12.731 -0.0093 1.2713 -1.4729 26962TIP3 H237461 6.323 5.548 12.601 -1.6397 0.4472 -1.5947 26963TIP3 OH237462 10.600 7.400 9.648 -0.5901 -0.3500 0.1830 26963TIP3 H137463 10.665 7.402 9.577 -1.5893 -0.2021 -0.7481 26963TIP3 H237464 10.590 7.307 9.669 0.4497 -0.3275 0.8469 26964TIP3 OH237465 9.503 11.686 3.238 -0.4134 -0.3603 0.7286 26964TIP3 H137466 9.555 11.729 3.305 0.5032 -0.2743 -0.0224 26964TIP3 H237467 9.505 11.746 3.163 1.5221 -1.9495 -0.6165 26965TIP3 OH237468 11.752 0.643 12.822 0.3874 0.5183 0.5379 26965TIP3 H137469 11.814 0.687 12.763 2.3993 -2.7116 -0.0060 26965TIP3 H237470 11.808 0.594 12.883 -1.6391 -1.2462 1.0916 26966TIP3 OH237471 5.300 11.271 8.523 0.3014 0.5292 -0.2475 26966TIP3 H137472 5.365 11.245 8.458 1.5803 0.8287 0.8877 26966TIP3 H237473 5.217 11.272 8.474 0.8804 -1.3040 -1.3738 26967TIP3 OH237474 0.634 1.642 8.333 -0.4939 0.3792 -0.8963 26967TIP3 H137475 0.586 1.722 8.354 0.4479 0.2961 1.9549 26967TIP3 H237476 0.714 1.646 8.386 1.7593 -0.4706 -3.8808 26968TIP3 OH237477 3.278 11.498 12.371 -0.2785 0.2277 -0.2609 26968TIP3 H137478 3.222 11.453 12.307 -0.5574 0.6992 -0.3458 26968TIP3 H237479 3.364 11.502 12.328 0.4923 -2.6068 0.7892 26969TIP3 OH237480 4.444 1.933 10.367 0.5070 -0.2993 -0.3109 26969TIP3 H137481 4.405 1.998 10.427 1.3843 1.6908 -1.7681 26969TIP3 H237482 4.511 1.889 10.419 0.2335 0.3243 0.5984 26970TIP3 OH237483 9.669 10.369 1.202 0.1687 -0.1047 -0.1789 26970TIP3 H137484 9.586 10.344 1.242 0.3488 1.0466 0.9647 26970TIP3 H237485 9.660 10.463 1.185 1.2866 0.0568 0.0652 26971TIP3 OH237486 11.340 8.712 9.834 0.6867 -0.4877 0.6011 26971TIP3 H137487 11.258 8.686 9.877 0.6500 -0.8936 0.2885 26971TIP3 H237488 11.402 8.725 9.906 0.5492 -0.8920 0.7959 26972TIP3 OH237489 3.043 2.631 2.932 -0.5607 0.6014 0.4508 26972TIP3 H137490 3.077 2.714 2.897 0.2836 -1.5502 -4.6932 26972TIP3 H237491 2.949 2.635 2.916 -0.6089 0.7737 0.7682 26973TIP3 OH237492 2.008 5.514 12.305 0.3390 0.4404 0.1403 26973TIP3 H137493 1.972 5.591 12.350 0.4853 -0.2212 1.4427 26973TIP3 H237494 2.021 5.543 12.215 1.0575 2.1667 0.7501 26974TIP3 OH237495 6.352 4.610 2.326 0.3637 -0.2134 0.1293 26974TIP3 H137496 6.395 4.616 2.241 0.9415 -1.9686 0.2619 26974TIP3 H237497 6.422 4.627 2.389 0.3314 -0.6697 0.2894 26975TIP3 OH237498 3.206 9.877 11.260 0.0335 0.0586 0.7783 26975TIP3 H137499 3.205 9.851 11.352 -0.6351 0.0809 0.7811 26975TIP3 H237500 3.248 9.804 11.215 -1.0171 -0.6459 0.9055 26976TIP3 OH237501 7.780 1.380 2.765 -0.2554 -0.4506 0.2706 26976TIP3 H137502 7.859 1.427 2.792 -0.7535 1.8195 -1.8446 26976TIP3 H237503 7.734 1.441 2.708 -3.9884 -1.3699 1.9882 26977TIP3 OH237504 1.661 1.233 12.899 0.2224 -0.3682 -0.3700 26977TIP3 H137505 1.728 1.293 12.868 -1.3939 0.3087 -2.8162 26977TIP3 H237506 1.599 1.289 12.947 1.2109 -0.9609 1.7225 26978TIP3 OH237507 4.939 7.424 11.218 0.1596 -0.4221 -0.1116 26978TIP3 H137508 4.970 7.341 11.253 -1.9493 0.0238 3.3158 26978TIP3 H237509 5.012 7.484 11.232 0.4932 -0.9872 0.6825 26979TIP3 OH237510 8.986 5.418 11.703 -0.0765 -0.0148 -0.2801 26979TIP3 H137511 9.027 5.362 11.769 2.0062 0.8140 -0.8026 26979TIP3 H237512 9.013 5.381 11.619 2.2421 2.2417 -0.6579 26980TIP3 OH237513 11.453 11.550 1.576 0.0924 0.1209 -0.1595 26980TIP3 H137514 11.376 11.529 1.629 1.2598 0.2240 1.6769 26980TIP3 H237515 11.501 11.614 1.628 0.4538 1.5855 -2.1810 26981TIP3 OH237516 4.077 8.129 4.851 -0.5228 -0.0443 -0.3773 26981TIP3 H137517 4.085 8.211 4.802 -1.7397 -0.3900 -1.2041 26981TIP3 H237518 4.052 8.156 4.939 -2.0403 0.4434 -0.9376 26982TIP3 OH237519 4.365 9.707 12.427 -0.4610 0.0644 -0.1846 26982TIP3 H137520 4.353 9.692 12.333 -0.4223 0.5070 -0.2618 26982TIP3 H237521 4.428 9.779 12.432 -0.4700 0.0493 0.1815 26983TIP3 OH237522 10.308 1.534 3.965 -1.0188 0.2227 -0.4664 26983TIP3 H137523 10.347 1.612 4.005 0.3724 -0.8104 0.2666 26983TIP3 H237524 10.284 1.479 4.039 -1.9681 -0.0677 -0.9796 26984TIP3 OH237525 4.261 9.231 0.334 -0.4251 0.2280 0.2941 26984TIP3 H137526 4.308 9.168 0.279 -0.2359 1.6926 -1.3218 26984TIP3 H237527 4.183 9.185 0.363 -0.4332 -0.6663 -1.0630 26985TIP3 OH237528 2.753 7.919 12.110 -0.5850 -0.2676 0.0442 26985TIP3 H137529 2.733 7.913 12.017 -1.4049 0.0290 0.1954 26985TIP3 H237530 2.814 7.847 12.126 -2.0107 -1.6014 -0.3129 26986TIP3 OH237531 7.095 6.364 12.855 0.0703 0.0896 -0.7037 26986TIP3 H137532 7.031 6.384 12.923 0.6657 0.0118 -0.1174 26986TIP3 H237533 7.177 6.348 12.902 0.8851 1.5950 -1.5288 26987TIP3 OH237534 3.024 8.499 3.673 -0.8822 -0.2483 0.0263 26987TIP3 H137535 3.012 8.582 3.626 -1.6987 -1.2733 -1.6618 26987TIP3 H237536 3.016 8.523 3.765 3.4084 2.3051 0.0022 26988TIP3 OH237537 9.967 11.117 2.729 -0.0062 -0.0402 0.2704 26988TIP3 H137538 9.875 11.098 2.750 -0.2160 0.2833 -0.3241 26988TIP3 H237539 9.968 11.128 2.633 0.0576 3.0037 0.5247 26989TIP3 OH237540 4.116 5.311 0.944 0.3310 0.0403 -0.2748 26989TIP3 H137541 4.036 5.324 0.893 -0.7752 -0.0488 1.3421 26989TIP3 H237542 4.123 5.391 0.997 0.4378 -0.5890 0.6921 26990TIP3 OH237543 9.091 11.434 1.612 -0.5260 0.5991 -0.0438 26990TIP3 H137544 9.085 11.364 1.547 -1.4898 0.3204 0.3225 26990TIP3 H237545 9.062 11.393 1.693 2.8854 0.2831 1.1496 26991TIP3 OH237546 5.841 0.685 1.027 0.3666 0.4327 0.0376 26991TIP3 H137547 5.805 0.649 1.108 0.2353 0.5888 0.0503 26991TIP3 H237548 5.778 0.660 0.959 -1.3121 3.0888 0.4657 26992TIP3 OH237549 4.202 1.589 4.933 -0.4102 -0.2416 0.7079 26992TIP3 H137550 4.145 1.664 4.923 -1.1289 -0.8210 0.3503 26992TIP3 H237551 4.287 1.626 4.955 -0.9043 0.6336 1.1720 26993TIP3 OH237552 6.372 1.699 1.133 0.1421 -0.2639 -0.0364 26993TIP3 H137553 6.285 1.706 1.094 -0.4581 0.7288 1.3884 26993TIP3 H237554 6.428 1.749 1.073 -0.7965 1.4345 0.4312 26994TIP3 OH237555 11.684 7.981 9.300 0.1763 0.4167 0.3246 26994TIP3 H137556 11.659 7.939 9.382 0.8362 0.3563 0.5061 26994TIP3 H237557 11.777 8.003 9.313 -0.1060 1.7881 0.1908 26995TIP3 OH237558 7.339 6.471 12.509 0.0612 0.4659 0.2012 26995TIP3 H137559 7.379 6.400 12.460 1.8634 1.0614 0.7342 26995TIP3 H237560 7.277 6.429 12.568 0.4579 -0.5584 -0.1024 26996TIP3 OH237561 0.127 10.322 2.792 0.1320 -0.3926 0.1790 26996TIP3 H137562 0.211 10.367 2.797 -1.0716 2.4719 -2.1533 26996TIP3 H237563 0.124 10.286 2.703 -1.5057 0.5646 -0.1969 26997TIP3 OH237564 9.819 5.968 0.947 0.1253 -0.2992 0.0998 26997TIP3 H137565 9.744 5.923 0.907 -0.4209 0.9460 -0.3310 26997TIP3 H237566 9.891 5.955 0.884 -1.1442 3.0719 -2.3516 26998TIP3 OH237567 7.322 2.901 10.040 0.1786 -0.3747 -0.1554 26998TIP3 H137568 7.373 2.964 10.091 -0.9592 -0.0330 0.5749 26998TIP3 H237569 7.318 2.823 10.095 -0.0019 -0.4386 -0.2572 26999TIP3 OH237570 5.220 9.845 12.565 -0.3441 -0.6682 0.0038 26999TIP3 H137571 5.293 9.805 12.518 -1.8628 -1.8289 -1.4873 26999TIP3 H237572 5.235 9.939 12.559 1.5030 -0.8889 0.5893 27000TIP3 OH237573 3.105 3.540 9.849 0.5400 0.0271 -0.2508 27000TIP3 H137574 3.064 3.616 9.890 -0.3772 0.9818 -2.7285 27000TIP3 H237575 3.042 3.512 9.783 1.3433 -2.2509 -0.1225 27001TIP3 OH237576 5.071 8.707 3.883 0.1045 0.1962 -0.2055 27001TIP3 H137577 5.050 8.789 3.928 -0.1136 0.3756 -0.6178 27001TIP3 H237578 5.105 8.735 3.798 -1.8105 -0.1302 -1.1498 27002TIP3 OH237579 1.550 3.054 0.333 -0.7173 -0.4176 -0.1992 27002TIP3 H137580 1.511 3.127 0.285 0.6805 0.5570 0.0798 27002TIP3 H237581 1.644 3.071 0.330 -0.4583 -1.4584 1.0963 27003TIP3 OH237582 5.942 11.580 1.786 -0.4179 -0.7738 0.1493 27003TIP3 H137583 5.859 11.564 1.829 -1.0971 -0.2657 -0.9243 27003TIP3 H237584 5.953 11.675 1.788 0.1766 -0.8407 0.3450 27004TIP3 OH237585 11.278 5.675 0.890 -0.1456 -0.0629 -0.7894 27004TIP3 H137586 11.252 5.596 0.936 0.5331 1.2973 2.1715 27004TIP3 H237587 11.200 5.700 0.839 -0.7198 -2.0154 -0.9306 27005TIP3 OH237588 1.514 8.883 9.132 0.3669 0.1377 0.0207 27005TIP3 H137589 1.530 8.977 9.137 2.4742 -0.2172 1.4224 27005TIP3 H237590 1.602 8.844 9.128 -0.4471 -1.7707 -0.7720 27006TIP3 OH237591 3.775 5.856 3.855 0.2018 -0.5353 0.3386 27006TIP3 H137592 3.803 5.909 3.930 -2.4141 2.4751 -0.5660 27006TIP3 H237593 3.838 5.877 3.786 0.5704 -0.4951 0.6836 27007TIP3 OH237594 7.237 5.757 4.025 0.4301 0.6226 -0.2942 27007TIP3 H137595 7.149 5.793 4.032 0.8837 1.4655 2.2785 27007TIP3 H237596 7.225 5.669 3.990 -1.2801 1.2001 -1.2583 27008TIP3 OH237597 4.958 8.959 3.536 -0.0170 0.7537 -0.1564 27008TIP3 H137598 4.888 8.998 3.484 -1.5458 0.5683 1.6594 27008TIP3 H237599 4.918 8.942 3.622 0.9632 -3.4253 -0.3204 27009TIP3 OH237600 10.886 8.683 1.836 0.2731 -0.0204 -0.4632 27009TIP3 H137601 10.861 8.600 1.797 1.4579 -0.7173 0.2212 27009TIP3 H237602 10.976 8.698 1.807 0.8168 -0.0443 1.1317 27010TIP3 OH237603 9.541 9.751 4.237 0.1271 -0.1646 0.0412 27010TIP3 H137604 9.491 9.709 4.307 -0.4760 2.1015 1.0964 27010TIP3 H237605 9.632 9.746 4.267 -0.2415 1.8975 1.7292 27011TIP3 OH237606 0.868 0.386 2.839 0.5621 0.4611 0.2681 27011TIP3 H137607 0.813 0.316 2.805 0.5908 0.2242 0.6983 27011TIP3 H237608 0.812 0.433 2.902 0.1589 1.5628 -0.8699 27012TIP3 OH237609 1.077 6.192 13.155 -0.2102 -0.5543 0.2460 27012TIP3 H137610 1.172 6.204 13.146 -0.0871 -1.6062 0.0834 27012TIP3 H237611 1.040 6.235 13.078 0.2035 -0.9727 -0.1942 27013TIP3 OH237612 0.123 8.502 9.137 0.1393 -0.4499 -0.4755 27013TIP3 H137613 0.031 8.507 9.110 -0.0693 -1.3449 0.0557 27013TIP3 H237614 0.123 8.448 9.215 1.0067 0.3990 0.1330 27014TIP3 OH237615 2.146 2.950 4.164 -0.9994 -0.3106 -0.3495 27014TIP3 H137616 2.090 3.027 4.170 -1.1356 -0.4213 -0.1865 27014TIP3 H237617 2.205 2.969 4.092 -1.4391 -0.3180 -0.7156 27015TIP3 OH237618 2.773 10.029 13.065 0.2072 -0.0294 -0.0676 27015TIP3 H137619 2.823 10.107 13.041 1.3490 -0.6459 0.2366 27015TIP3 H237620 2.790 9.968 12.993 -1.3390 0.2636 -0.7185 27016TIP3 OH237621 0.260 1.814 9.518 0.4514 0.7708 0.0073 27016TIP3 H137622 0.284 1.726 9.544 -3.1112 -0.0134 1.2768 27016TIP3 H237623 0.238 1.858 9.600 -0.0486 2.0847 -0.7943 27017TIP3 OH237624 8.061 0.237 11.243 0.2531 0.3347 -0.2078 27017TIP3 H137625 8.056 0.309 11.180 -2.0076 -2.0908 -3.1667 27017TIP3 H237626 8.094 0.163 11.191 1.2224 -1.1420 2.3322 27018TIP3 OH237627 8.323 1.616 9.886 0.4843 -0.3238 -0.3386 27018TIP3 H137628 8.343 1.563 9.963 1.2905 1.0858 0.4633 27018TIP3 H237629 8.338 1.706 9.914 0.4831 0.2503 -2.0542 27019TIP3 OH237630 5.101 0.196 1.181 0.0119 -0.2478 0.0393 27019TIP3 H137631 5.129 0.282 1.150 -0.6091 -0.5068 -1.3609 27019TIP3 H237632 5.161 0.135 1.139 0.1223 -0.5331 0.6056 27020TIP3 OH237633 5.663 4.197 9.421 0.1830 -0.0092 0.4001 27020TIP3 H137634 5.740 4.179 9.473 0.9049 0.6035 -0.4272 27020TIP3 H237635 5.594 4.142 9.459 0.9722 -0.4189 1.2551 27021TIP3 OH237636 9.274 3.532 1.899 -0.3532 -0.2788 -0.4801 27021TIP3 H137637 9.287 3.627 1.909 0.3251 -0.4964 1.0803 27021TIP3 H237638 9.179 3.520 1.912 -0.3922 0.1514 -0.3275 27022TIP3 OH237639 4.718 3.036 10.794 -0.5262 -0.3221 0.1481 27022TIP3 H137640 4.800 2.993 10.816 -0.5079 -0.9083 -1.0129 27022TIP3 H237641 4.680 3.060 10.879 0.9909 0.2855 0.6999 27023TIP3 OH237642 1.815 5.068 2.744 0.5215 -0.7336 1.1883 27023TIP3 H137643 1.826 5.123 2.667 2.0872 0.5426 2.2505 27023TIP3 H237644 1.745 5.109 2.794 1.1369 -0.1558 1.5871 27024TIP3 OH237645 8.703 2.432 4.813 0.1435 0.7398 -0.1102 27024TIP3 H137646 8.688 2.346 4.852 0.3128 0.5422 -0.4742 27024TIP3 H237647 8.790 2.457 4.845 0.1538 0.7119 -0.1155 27025TIP3 OH237648 9.132 4.191 12.699 -0.2841 0.3915 -0.4169 27025TIP3 H137649 9.042 4.219 12.712 -0.0883 -0.1485 3.2064 27025TIP3 H237650 9.183 4.244 12.761 1.9102 0.4758 -2.1361 27026TIP3 OH237651 6.321 0.537 10.540 -0.0058 0.2956 -0.1729 27026TIP3 H137652 6.242 0.495 10.506 -0.6067 1.3994 -0.1897 27026TIP3 H237653 6.298 0.630 10.546 1.4129 0.6944 -0.5254 27027TIP3 OH237654 3.048 0.291 1.369 -0.2982 -0.0306 0.3176 27027TIP3 H137655 3.060 0.264 1.460 -0.3209 -0.5042 0.1821 27027TIP3 H237656 3.130 0.334 1.346 -0.0056 -0.5747 0.3331 27028TIP3 OH237657 1.193 8.012 2.992 0.0585 -0.3817 0.4152 27028TIP3 H137658 1.284 7.986 2.977 0.3100 0.3048 0.6842 27028TIP3 H237659 1.196 8.066 3.071 -0.3166 0.9895 -0.4689 27029TIP3 OH237660 8.702 2.302 12.538 0.9236 -0.2713 -0.4937 27029TIP3 H137661 8.735 2.342 12.619 -1.0893 -0.5638 0.5268 27029TIP3 H237662 8.641 2.234 12.568 -0.6808 0.3137 -2.2545 27030TIP3 OH237663 6.639 6.150 12.391 -0.2228 0.0850 0.5740 27030TIP3 H137664 6.580 6.222 12.412 -2.1241 -0.2000 -3.0203 27030TIP3 H237665 6.692 6.183 12.318 0.2188 -1.5167 0.1214 27031TIP3 OH237666 10.536 1.628 1.313 -0.0050 0.1135 -0.0203 27031TIP3 H137667 10.503 1.668 1.232 -1.4330 1.1993 1.0560 27031TIP3 H237668 10.514 1.535 1.304 0.7814 0.0276 -1.3051 27032TIP3 OH237669 11.196 4.058 2.859 0.6065 0.4978 -0.4792 27032TIP3 H137670 11.165 4.148 2.866 1.9690 1.1687 -2.2613 27032TIP3 H237671 11.288 4.067 2.833 0.7256 -1.4098 -0.8274 27033TIP3 OH237672 11.517 1.759 8.476 -0.0776 0.5171 0.3343 27033TIP3 H137673 11.425 1.753 8.501 0.0886 0.9543 1.0845 27033TIP3 H237674 11.563 1.707 8.542 0.1460 -0.4274 -0.5323 27034TIP3 OH237675 3.224 0.888 10.753 -0.1445 -0.0182 0.1183 27034TIP3 H137676 3.199 0.862 10.664 -0.3787 0.6510 -0.0140 27034TIP3 H237677 3.319 0.902 10.749 0.0093 -0.9791 0.2264 27035TIP3 OH237678 10.101 5.400 8.140 -0.4018 -0.0715 0.0342 27035TIP3 H137679 10.120 5.307 8.127 2.6662 0.6850 -2.0072 27035TIP3 H237680 10.131 5.418 8.230 -0.5072 -0.9225 0.2448 27036TIP3 OH237681 5.674 11.657 1.546 -0.1886 -0.1455 -0.4530 27036TIP3 H137682 5.619 11.731 1.517 1.6800 1.7670 0.6061 27036TIP3 H237683 5.678 11.667 1.641 1.4377 -0.6007 -0.4473 27037TIP3 OH237684 7.168 8.807 10.420 -0.1161 -0.0024 -0.2815 27037TIP3 H137685 7.210 8.836 10.501 0.6080 0.2790 -0.7488 27037TIP3 H237686 7.083 8.773 10.448 0.0393 0.2856 0.5712 27038TIP3 OH237687 9.802 2.898 1.918 -0.0831 0.8891 -1.0541 27038TIP3 H137688 9.827 2.873 1.829 0.3428 1.1579 -1.0129 27038TIP3 H237689 9.729 2.959 1.906 -2.1953 -1.4413 -1.1234 27039TIP3 OH237690 8.889 6.760 2.818 -0.2026 0.2143 -0.2018 27039TIP3 H137691 8.950 6.813 2.766 -0.1495 0.2757 -0.0758 27039TIP3 H237692 8.925 6.672 2.814 -1.1006 -0.1306 -1.6887 27040TIP3 OH237693 5.378 9.579 3.729 -0.4953 0.0702 -0.4859 27040TIP3 H137694 5.446 9.592 3.663 -0.4410 0.0944 -0.4252 27040TIP3 H237695 5.315 9.520 3.687 -1.4014 1.5333 -1.2452 27041TIP3 OH237696 5.660 0.941 11.133 -0.1769 -0.0026 -0.4489 27041TIP3 H137697 5.630 0.994 11.207 -1.0334 0.8349 -1.3716 27041TIP3 H237698 5.714 1.000 11.081 -1.5577 0.1871 -1.7628 27042TIP3 OH237699 8.413 8.278 0.050 -0.0575 -0.5143 -0.5567 27042TIP3 H137700 8.507 8.292 0.058 -0.2621 0.2766 0.8407 27042TIP3 H237701 8.405 8.192 0.011 1.2616 -1.2995 0.7767 27043TIP3 OH237702 8.698 4.946 8.091 -0.3625 -0.3583 0.8303 27043TIP3 H137703 8.756 5.001 8.039 -0.5025 -0.6912 0.3203 27043TIP3 H237704 8.754 4.874 8.121 -0.6493 -1.0577 -0.2382 27044TIP3 OH237705 8.132 10.050 11.528 0.0541 0.0424 0.4653 27044TIP3 H137706 8.086 10.129 11.502 0.5653 0.1661 -0.0859 27044TIP3 H237707 8.064 9.993 11.564 -0.3836 0.5557 0.4604 27045TIP3 OH237708 10.651 7.317 2.843 -0.4765 0.3252 0.5476 27045TIP3 H137709 10.560 7.295 2.825 -0.2627 0.0322 -0.2112 27045TIP3 H237710 10.697 7.233 2.836 -0.0563 0.5719 0.3501 27046TIP3 OH237711 6.973 5.482 0.687 -0.2287 -0.1563 0.0832 27046TIP3 H137712 6.951 5.410 0.627 -0.1001 -0.6003 0.5601 27046TIP3 H237713 6.954 5.447 0.774 0.7180 0.0641 0.3843 27047TIP3 OH237714 9.417 9.895 3.773 0.3433 0.1590 -0.5456 27047TIP3 H137715 9.386 9.913 3.684 -0.3202 -0.1604 -0.3850 27047TIP3 H237716 9.384 9.968 3.825 0.8359 0.4102 -0.5774 27048TIP3 OH237717 4.857 11.371 9.614 -0.5634 -0.0202 0.0406 27048TIP3 H137718 4.790 11.364 9.546 -1.7832 -2.4711 1.3280 27048TIP3 H237719 4.907 11.290 9.607 -0.1515 0.0705 1.4709 27049TIP3 OH237720 10.010 7.851 0.461 0.3412 -0.7608 -0.1749 27049TIP3 H137721 9.940 7.916 0.468 0.6619 -0.1806 -1.7830 27049TIP3 H237722 10.045 7.843 0.549 -0.6832 0.1506 0.3390 27050TIP3 OH237723 10.977 10.862 9.092 0.0629 0.2201 0.1103 27050TIP3 H137724 11.043 10.878 9.025 1.8759 1.1765 2.0044 27050TIP3 H237725 10.976 10.766 9.103 0.4312 0.1327 -0.5641 27051TIP3 OH237726 6.766 11.075 4.410 -0.6682 -0.1503 0.1520 27051TIP3 H137727 6.811 11.145 4.364 -1.3099 -0.7823 -1.5195 27051TIP3 H237728 6.836 11.016 4.438 -0.2362 0.4596 0.3854 27052TIP3 OH237729 2.570 6.590 11.712 0.3063 0.0537 0.5410 27052TIP3 H137730 2.475 6.579 11.725 -0.1559 3.9135 1.6015 27052TIP3 H237731 2.606 6.504 11.732 -3.0066 -1.9156 -1.0384 27053TIP3 OH237732 0.236 8.526 12.568 0.0815 -0.6253 -0.2780 27053TIP3 H137733 0.317 8.569 12.541 -0.5273 0.2541 -0.7540 27053TIP3 H237734 0.167 8.579 12.529 -0.7753 -0.5518 1.2730 27054TIP3 OH237735 10.050 11.153 8.171 -0.0887 -0.3372 0.3646 27054TIP3 H137736 10.113 11.083 8.149 2.5759 1.8073 0.6437 27054TIP3 H237737 10.075 11.226 8.116 -0.7743 1.4022 2.2398 27055TIP3 OH237738 7.961 6.133 10.630 -0.4271 0.0750 -0.3889 27055TIP3 H137739 7.958 6.200 10.698 1.0161 0.0902 -0.3102 27055TIP3 H237740 7.963 6.182 10.548 -0.5419 0.0913 -0.3832 27056TIP3 OH237741 5.519 11.265 0.325 -0.0162 -0.3242 -0.8948 27056TIP3 H137742 5.544 11.195 0.384 -2.7383 -0.3372 0.4033 27056TIP3 H237743 5.477 11.221 0.251 -1.5703 -0.1570 -0.1601 27057TIP3 OH237744 0.843 11.707 0.412 0.4771 0.2284 0.0579 27057TIP3 H137745 0.784 11.731 0.483 0.2115 1.9193 -0.6909 27057TIP3 H237746 0.802 11.631 0.372 0.8732 -1.0597 1.9537 27058TIP3 OH237747 2.854 9.636 0.747 0.1367 0.2543 0.1339 27058TIP3 H137748 2.844 9.552 0.792 -1.6516 -0.8262 -2.0612 27058TIP3 H237749 2.933 9.675 0.785 0.3369 -1.8535 2.0684 27059TIP3 OH237750 4.132 10.991 9.911 0.2132 0.5011 0.2664 27059TIP3 H137751 4.076 10.922 9.877 -0.9647 0.8711 1.4075 27059TIP3 H237752 4.203 10.945 9.956 0.4199 0.0395 -0.5263 27060TIP3 OH237753 5.715 5.853 12.918 -0.1229 0.2235 0.5645 27060TIP3 H137754 5.757 5.791 12.858 -1.6181 0.2194 -0.5292 27060TIP3 H237755 5.788 5.889 12.970 1.2070 0.1327 -1.1441 27061TIP3 OH237756 10.501 4.216 4.079 -0.0937 -0.2742 0.3216 27061TIP3 H137757 10.436 4.215 4.149 0.7562 0.7705 1.1572 27061TIP3 H237758 10.500 4.306 4.047 0.7707 -0.3167 0.1709 27062TIP3 OH237759 6.314 5.151 0.903 0.1123 -0.1528 0.4597 27062TIP3 H137760 6.359 5.089 0.846 0.0438 1.7898 -1.8753 27062TIP3 H237761 6.343 5.237 0.872 -3.2788 1.1364 0.4733 27063TIP3 OH237762 4.945 4.091 12.343 0.3064 0.6287 -0.0403 27063TIP3 H137763 4.973 4.005 12.313 1.6252 1.4822 -1.3844 27063TIP3 H237764 4.910 4.076 12.431 0.8600 -1.2100 -0.1032 27064TIP3 OH237765 3.927 8.276 9.344 0.0620 0.1225 -0.1535 27064TIP3 H137766 3.844 8.258 9.388 -0.5193 -0.3622 -1.3926 27064TIP3 H237767 3.917 8.237 9.257 1.6794 -0.1447 -0.2579 27065TIP3 OH237768 5.978 7.118 9.862 -0.1836 -0.6571 -0.3702 27065TIP3 H137769 6.048 7.086 9.918 0.5152 1.2262 -0.0743 27065TIP3 H237770 5.991 7.073 9.778 1.8626 0.1540 -0.5407 27066TIP3 OH237771 5.155 11.681 0.351 0.4446 -0.0468 0.0859 27066TIP3 H137772 5.180 11.733 0.427 0.4372 1.1464 -0.7119 27066TIP3 H237773 5.061 11.697 0.341 0.1131 -1.3810 0.6793 27067TIP3 OH237774 5.304 4.644 8.677 -0.0907 -0.2363 0.3622 27067TIP3 H137775 5.300 4.575 8.610 -0.2346 -0.1405 0.2716 27067TIP3 H237776 5.390 4.684 8.665 0.3830 -1.0125 1.0237 27068TIP3 OH237777 2.752 9.635 9.593 -0.1816 -0.4415 0.2804 27068TIP3 H137778 2.744 9.629 9.689 -0.3659 -1.0665 0.2345 27068TIP3 H237779 2.846 9.643 9.578 -0.0951 -0.9946 0.4907 27069TIP3 OH237780 5.770 8.800 0.296 0.2157 -0.3628 0.1508 27069TIP3 H137781 5.760 8.869 0.231 1.0861 -0.7550 -0.4173 27069TIP3 H237782 5.838 8.833 0.355 -1.3178 0.4608 1.5185 27070TIP3 OH237783 4.488 3.859 4.502 -0.4479 0.2068 -0.4361 27070TIP3 H137784 4.457 3.837 4.414 0.8716 0.4684 -0.9954 27070TIP3 H237785 4.550 3.789 4.523 0.0644 0.7319 -0.1742 27071TIP3 OH237786 8.719 2.650 9.380 -0.2064 -0.1674 -0.1397 27071TIP3 H137787 8.746 2.719 9.441 -1.4214 -0.0568 0.2869 27071TIP3 H237788 8.673 2.586 9.434 1.3644 -1.6234 -0.4315 27072TIP3 OH237789 8.713 0.639 4.544 -0.2633 0.1069 0.6885 27072TIP3 H137790 8.708 0.574 4.614 -2.2337 0.6460 1.1037 27072TIP3 H237791 8.675 0.718 4.583 -1.2197 0.4708 -0.9295 27073TIP3 OH237792 0.379 11.344 11.947 0.4206 0.3925 0.5622 27073TIP3 H137793 0.375 11.249 11.962 0.9625 0.3524 0.4482 27073TIP3 H237794 0.365 11.383 12.034 -3.0059 0.2907 0.2085 27074TIP3 OH237795 2.771 6.871 8.842 0.3487 -0.1752 0.6599 27074TIP3 H137796 2.828 6.811 8.793 0.0626 0.7839 -0.9377 27074TIP3 H237797 2.701 6.816 8.877 1.6183 -1.1887 1.6936 27075TIP3 OH237798 5.173 2.598 4.306 -0.1561 0.6182 0.2985 27075TIP3 H137799 5.254 2.607 4.257 -0.9528 2.8752 -0.7119 27075TIP3 H237800 5.171 2.674 4.364 -1.7930 0.8766 -0.0605 27076TIP3 OH237801 0.580 6.270 10.743 -0.3319 0.4606 0.2632 27076TIP3 H137802 0.495 6.233 10.765 0.7516 -2.3846 0.1786 27076TIP3 H237803 0.595 6.243 10.652 -0.1033 2.5884 -0.3809 27077TIP3 OH237804 2.171 7.192 2.603 -0.2303 0.4761 0.1367 27077TIP3 H137805 2.264 7.216 2.604 -0.7264 2.5455 -0.0510 27077TIP3 H237806 2.171 7.097 2.613 1.9010 0.4504 0.2914 27078TIP3 OH237807 6.467 10.907 9.195 0.0878 0.3755 0.1876 27078TIP3 H137808 6.452 10.959 9.116 0.6785 -0.6436 -0.6066 27078TIP3 H237809 6.467 10.816 9.165 -0.8784 -0.1022 1.5509 27079TIP3 OH237810 10.072 3.931 11.392 0.3468 -0.0725 0.6567 27079TIP3 H137811 10.081 3.987 11.469 1.4696 0.7034 -0.0094 27079TIP3 H237812 10.018 3.982 11.331 -1.8033 -1.2772 1.4214 27080TIP3 OH237813 0.798 5.824 0.485 0.3947 -0.2869 0.1290 27080TIP3 H137814 0.844 5.752 0.442 1.1840 0.4210 -0.2321 27080TIP3 H237815 0.723 5.841 0.427 0.4180 -0.5600 0.0145 27081TIP3 OH237816 2.698 7.121 8.773 -0.0419 0.2433 -0.7477 27081TIP3 H137817 2.715 7.039 8.821 0.8814 0.0862 -1.3003 27081TIP3 H237818 2.613 7.107 8.732 0.1483 -0.4915 -0.9193 27082TIP3 OH237819 10.906 10.062 12.970 -0.5499 -0.2918 0.1316 27082TIP3 H137820 10.898 10.145 13.017 -0.5459 0.7413 -1.5692 27082TIP3 H237821 10.951 10.085 12.889 1.6159 -2.4204 0.6224 27083TIP3 OH237822 9.289 6.655 8.327 0.4011 -0.0049 -0.7279 27083TIP3 H137823 9.297 6.747 8.351 -0.7661 -0.5445 2.1322 27083TIP3 H237824 9.227 6.653 8.255 0.4459 1.4373 -0.8207 27084TIP3 OH237825 3.766 11.647 1.493 -0.1004 -0.2306 -0.1869 27084TIP3 H137826 3.817 11.663 1.414 0.0759 -0.4386 -0.1188 27084TIP3 H237827 3.730 11.732 1.517 0.5762 0.0035 0.0129 27085TIP3 OH237828 1.382 10.853 2.361 0.4322 0.0585 0.1837 27085TIP3 H137829 1.425 10.938 2.353 0.4156 -0.0887 -1.9046 27085TIP3 H237830 1.394 10.811 2.276 -0.1913 -1.7473 0.9303 27086TIP3 OH237831 4.720 0.711 11.128 0.1950 0.3496 0.3512 27086TIP3 H137832 4.735 0.625 11.089 -0.7226 -0.7896 2.3314 27086TIP3 H237833 4.806 0.740 11.158 0.4337 -0.1125 0.1071 27087TIP3 OH237834 1.741 1.818 1.198 0.1666 -0.3501 0.4891 27087TIP3 H137835 1.757 1.805 1.291 2.0001 -1.7151 0.0160 27087TIP3 H237836 1.678 1.891 1.196 0.3488 -0.0359 2.7544 27088TIP3 OH237837 9.980 0.688 1.062 0.0642 0.5562 -0.0250 27088TIP3 H137838 9.978 0.692 0.967 -0.6027 2.4114 0.0275 27088TIP3 H237839 9.950 0.599 1.083 0.6220 -0.0111 -1.5290 27089TIP3 OH237840 2.102 11.539 11.143 -0.1419 0.0804 0.3698 27089TIP3 H137841 2.026 11.588 11.111 -0.7107 -1.2192 -0.3512 27089TIP3 H237842 2.118 11.575 11.230 -0.9444 1.0858 0.1288 27090TIP3 OH237843 9.433 10.161 12.389 0.1011 0.3082 -0.1713 27090TIP3 H137844 9.395 10.191 12.472 0.1494 -0.2640 0.0599 27090TIP3 H237845 9.527 10.156 12.406 0.2441 1.2947 -0.6110 27091TIP3 OH237846 6.510 8.943 11.207 -0.7431 0.1040 0.0830 27091TIP3 H137847 6.469 9.019 11.166 -0.3500 1.2871 1.8085 27091TIP3 H237848 6.467 8.935 11.292 1.4973 0.4366 1.2959 27092TIP3 OH237849 5.073 0.367 10.859 -0.1404 0.2940 0.2971 27092TIP3 H137850 4.998 0.407 10.904 -0.7421 -0.9130 0.4311 27092TIP3 H237851 5.045 0.360 10.768 0.4346 1.2409 0.0327 27093TIP3 OH237852 2.454 5.785 9.818 -0.4836 0.2223 0.3666 27093TIP3 H137853 2.528 5.845 9.808 0.4266 -0.8923 0.1787 27093TIP3 H237854 2.439 5.751 9.730 -1.2906 0.4947 0.3875 27094TIP3 OH237855 11.225 2.040 1.822 -0.2425 -0.5264 -0.3011 27094TIP3 H137856 11.242 2.017 1.731 -1.4128 -1.3564 -0.3410 27094TIP3 H237857 11.214 2.135 1.822 -0.4038 -0.5434 -1.0569 27095TIP3 OH237858 7.774 8.310 3.919 0.3976 -0.1774 0.0546 27095TIP3 H137859 7.723 8.390 3.904 3.1660 1.3165 -2.5297 27095TIP3 H237860 7.840 8.336 3.983 1.4121 -0.2989 -0.9216 27096TIP3 OH237861 8.868 10.627 4.013 0.1798 -0.2656 -0.1293 27096TIP3 H137862 8.856 10.642 4.107 -1.2751 -2.0135 0.0206 27096TIP3 H237863 8.891 10.713 3.978 -1.6375 0.9711 1.4851 27097TIP3 OH237864 9.987 6.330 1.306 0.2844 0.2368 0.2637 27097TIP3 H137865 9.951 6.326 1.218 -0.5957 0.7914 0.5935 27097TIP3 H237866 10.047 6.255 1.310 -0.7733 -0.6756 -0.3143 27098TIP3 OH237867 8.655 6.403 9.098 0.2096 -0.0661 0.4269 27098TIP3 H137868 8.714 6.369 9.031 0.4413 1.0897 0.0134 27098TIP3 H237869 8.602 6.328 9.125 1.3495 -0.9458 0.2605 27099TIP3 OH237870 2.869 9.035 9.126 0.5203 0.1970 0.7619 27099TIP3 H137871 2.851 9.106 9.064 -1.4894 -0.9699 -0.0950 27099TIP3 H237872 2.895 8.961 9.071 -1.0597 -0.7949 1.2713 27100TIP3 OH237873 4.002 3.099 11.922 0.2027 0.2174 0.0697 27100TIP3 H137874 4.009 3.062 12.010 -1.5284 -1.4048 -0.3958 27100TIP3 H237875 4.091 3.095 11.887 0.9624 1.1094 1.7847 27101TIP3 OH237876 11.174 9.626 8.149 -0.1316 -0.0490 0.1850 27101TIP3 H137877 11.126 9.544 8.156 1.0737 -1.1417 -2.8269 27101TIP3 H237878 11.106 9.694 8.146 -1.2399 -1.1087 0.6232 27102TIP3 OH237879 1.467 10.066 9.134 -0.5823 -0.3564 0.2723 27102TIP3 H137880 1.382 10.035 9.163 -0.7462 -0.0188 0.1491 27102TIP3 H237881 1.507 10.105 9.211 -1.1644 0.8696 -0.0225 27103TIP3 OH237882 0.980 6.611 11.709 -0.2748 -0.3242 0.8185 27103TIP3 H137883 0.919 6.538 11.720 -0.6448 -0.7599 -2.8146 27103TIP3 H237884 1.051 6.593 11.770 -1.0940 -2.8624 1.1355 27104TIP3 OH237885 9.697 0.152 9.110 -0.8184 -0.3642 -0.2600 27104TIP3 H137886 9.657 0.069 9.084 -0.3714 -0.3885 -0.8705 27104TIP3 H237887 9.732 0.189 9.029 -0.2368 0.0012 0.1504 27105TIP3 OH237888 7.156 0.572 9.760 0.1986 0.0863 -0.8610 27105TIP3 H137889 7.111 0.513 9.821 0.4144 -2.2624 -2.8322 27105TIP3 H237890 7.245 0.536 9.753 -0.0833 -0.2833 -3.2257 27106TIP3 OH237891 7.145 5.052 11.664 -0.8141 -0.3330 -0.0986 27106TIP3 H137892 7.052 5.035 11.679 -1.3950 1.6854 -0.9830 27106TIP3 H237893 7.159 5.141 11.696 1.0388 -0.8636 0.7353 27107TIP3 OH237894 10.074 7.964 9.131 0.8375 0.2012 -0.2327 27107TIP3 H137895 10.072 8.035 9.196 0.4413 -0.0020 -0.0217 27107TIP3 H237896 9.983 7.954 9.104 0.9856 0.2024 -0.7348 27108TIP3 OH237897 6.818 4.584 11.244 -0.3622 0.1945 -0.0328 27108TIP3 H137898 6.832 4.614 11.334 -0.5919 0.1462 0.0176 27108TIP3 H237899 6.894 4.617 11.197 0.5191 -1.0174 0.4771 27109TIP3 OH237900 11.698 5.873 12.316 -0.3026 0.1956 0.0322 27109TIP3 H137901 11.666 5.788 12.285 0.5178 0.5233 -1.9097 27109TIP3 H237902 11.646 5.892 12.394 -2.3133 -0.9033 -0.9561 27110TIP3 OH237903 7.233 7.046 4.141 0.0543 -0.3877 0.4619 27110TIP3 H137904 7.229 6.950 4.140 0.1054 -0.4133 -1.5777 27110TIP3 H237905 7.142 7.074 4.139 -0.1364 -0.2717 4.0833 27111TIP3 OH237906 0.432 5.863 3.027 -0.7275 -0.0339 -0.1931 27111TIP3 H137907 0.440 5.800 2.955 -2.1308 0.4859 -0.8259 27111TIP3 H237908 0.376 5.933 2.992 1.3274 1.9597 0.2233 27112TIP3 OH237909 8.148 2.258 10.749 -0.1691 0.1934 -0.0517 27112TIP3 H137910 8.173 2.345 10.777 -0.1161 -0.4433 2.0215 27112TIP3 H237911 8.053 2.256 10.756 -0.1752 0.0796 -0.1447 27113TIP3 OH237912 5.880 1.183 1.197 -0.7800 -0.2447 -0.1263 27113TIP3 H137913 5.869 1.250 1.130 -0.9557 -0.1664 -0.0186 27113TIP3 H237914 5.881 1.100 1.148 -1.6163 -0.2410 -0.1649 27114TIP3 OH237915 5.486 0.533 12.795 -0.2817 -0.1596 0.4006 27114TIP3 H137916 5.428 0.598 12.834 -0.6353 0.5923 -1.3226 27114TIP3 H237917 5.464 0.452 12.841 -1.2961 0.5093 1.1464 27115TIP3 OH237918 11.333 2.115 9.825 0.2727 0.1637 0.0765 27115TIP3 H137919 11.389 2.038 9.838 -0.0606 -0.0024 0.5731 27115TIP3 H237920 11.284 2.122 9.907 -0.6189 0.1536 -0.4479 27116TIP3 OH237921 2.350 5.979 13.090 -0.0717 -0.2950 -0.3206 27116TIP3 H137922 2.381 5.892 13.066 -0.9907 -1.2602 1.7499 27116TIP3 H237923 2.426 6.022 13.129 0.6896 0.2974 -2.3532 27117TIP3 OH237924 10.128 5.120 8.103 0.2200 -0.1810 -0.8897 27117TIP3 H137925 10.056 5.068 8.066 0.4250 -1.1751 0.0641 27117TIP3 H237926 10.187 5.055 8.140 -0.0501 0.7675 1.3158 27118TIP3 OH237927 2.413 6.935 9.832 -0.3688 0.2889 -0.0933 27118TIP3 H137928 2.440 6.844 9.845 -1.2814 0.0354 0.0383 27118TIP3 H237929 2.442 6.979 9.912 0.0634 0.1223 -0.1508 27119TIP3 OH237930 0.468 8.522 10.328 0.3078 -0.6514 -0.2401 27119TIP3 H137931 0.387 8.473 10.339 -0.9368 1.6390 1.6245 27119TIP3 H237932 0.455 8.571 10.247 -0.5179 0.2077 0.3825 27120TIP3 OH237933 11.213 6.208 3.971 0.2151 0.5407 0.0393 27120TIP3 H137934 11.205 6.275 4.039 -1.9853 1.2929 -0.8777 27120TIP3 H237935 11.179 6.128 4.012 1.3532 0.3329 0.6205 27121TIP3 OH237936 8.364 1.367 5.176 0.0270 -0.8033 0.6396 27121TIP3 H137937 8.375 1.286 5.225 -1.2764 -1.1314 0.4286 27121TIP3 H237938 8.284 1.406 5.212 -0.7331 -0.8571 -0.9307 27122TIP3 OH237939 6.070 7.741 4.588 -0.0947 0.3756 -0.2040 27122TIP3 H137940 6.109 7.811 4.641 0.2757 0.5407 -0.6858 27122TIP3 H237941 6.038 7.677 4.652 -1.7715 1.6492 0.3164 27123TIP3 OH237942 4.573 3.574 10.421 -0.1487 0.4632 -0.2485 27123TIP3 H137943 4.483 3.607 10.426 0.5897 2.5010 0.8598 27123TIP3 H237944 4.608 3.616 10.342 0.2728 0.9370 0.1848 27124TIP3 OH237945 5.867 11.240 0.194 -0.4356 -0.2743 0.2990 27124TIP3 H137946 5.851 11.189 0.274 0.5522 -0.4278 0.4124 27124TIP3 H237947 5.940 11.298 0.217 -0.4600 0.0218 -0.3507 27125TIP3 OH237948 4.125 1.725 2.172 0.1736 0.7506 0.2492 27125TIP3 H137949 4.127 1.635 2.140 0.8089 1.5359 -2.1480 27125TIP3 H237950 4.065 1.771 2.112 -0.2865 1.9122 1.5281 27126TIP3 OH237951 3.558 5.289 10.274 0.6924 0.2139 0.5107 27126TIP3 H137952 3.532 5.379 10.254 0.9181 -0.0193 -0.9084 27126TIP3 H237953 3.623 5.268 10.208 0.6068 -1.0145 0.8070 27127TIP3 OH237954 1.263 11.203 0.010 0.1594 0.3756 -0.1824 27127TIP3 H137955 1.260 11.160 0.096 2.7586 1.5753 0.5908 27127TIP3 H237956 1.295 11.136 -0.050 2.2936 0.6067 0.6314 27128TIP3 OH237957 4.670 3.316 5.085 -0.0526 -0.4447 0.2428 27128TIP3 H137958 4.578 3.332 5.063 0.2996 0.9267 -0.2960 27128TIP3 H237959 4.668 3.233 5.133 -1.7297 0.2322 1.4561 27129TIP3 OH237960 8.696 6.593 0.426 -0.1270 -0.4129 -0.2210 27129TIP3 H137961 8.699 6.541 0.506 3.1212 -1.2864 -0.7810 27129TIP3 H237962 8.649 6.539 0.363 0.4792 -1.3123 0.0857 27130TIP3 OH237963 10.052 7.877 7.221 -0.2105 0.7347 -0.2937 27130TIP3 H137964 9.977 7.819 7.208 -0.0980 0.7445 -0.9987 27130TIP3 H237965 10.128 7.818 7.224 -0.3396 0.6113 1.5652 27131TIP3 OH237966 0.035 9.189 13.098 0.0142 0.0417 -0.2517 27131TIP3 H137967 0.124 9.218 13.117 0.3461 -1.2083 0.1635 27131TIP3 H237968 -0.020 9.263 13.123 0.9145 0.7272 -0.2720 27132TIP3 OH237969 6.013 11.716 10.085 0.1490 0.2668 0.5398 27132TIP3 H137970 6.078 11.651 10.057 0.9982 1.5614 -0.6440 27132TIP3 H237971 6.002 11.700 10.178 1.8943 -0.2545 0.6921 27133TIP3 OH237972 3.186 0.612 12.203 0.8545 -0.3471 0.1947 27133TIP3 H137973 3.153 0.702 12.212 0.4638 -0.6106 1.8616 27133TIP3 H237974 3.262 0.620 12.146 0.4431 0.9413 -0.2187 27134TIP3 OH237975 1.470 3.252 10.125 -0.5377 0.0954 -0.5883 27134TIP3 H137976 1.378 3.276 10.110 -0.9431 -0.5171 0.7648 27134TIP3 H237977 1.519 3.331 10.103 -1.7490 2.0610 2.9193 27135TIP3 OH237978 10.944 5.549 8.636 -0.1742 0.1629 -0.4710 27135TIP3 H137979 10.911 5.638 8.629 1.9642 1.2559 1.7870 27135TIP3 H237980 11.030 5.552 8.595 -0.5394 -1.2297 -1.4313 27136TIP3 OH237981 2.289 0.409 2.811 0.2161 0.0837 0.3589 27136TIP3 H137982 2.244 0.406 2.727 0.0602 -0.7410 0.4610 27136TIP3 H237983 2.221 0.388 2.875 0.4186 0.3227 0.6597 27137TIP3 OH237984 6.545 8.943 12.171 -0.3682 -0.2395 -0.3029 27137TIP3 H137985 6.502 8.861 12.145 -0.0488 -0.2126 -0.9128 27137TIP3 H237986 6.481 8.986 12.228 -1.6938 0.4057 -2.2154 27138TIP3 OH237987 2.981 4.848 11.377 -0.2541 -0.1239 -0.0702 27138TIP3 H137988 2.887 4.846 11.359 -0.4154 0.1162 0.6695 27138TIP3 H237989 3.017 4.770 11.335 -0.8826 -0.5295 0.1380 27139TIP3 OH237990 0.498 10.113 2.728 0.2052 0.3648 -0.5869 27139TIP3 H137991 0.493 10.181 2.796 -0.6220 2.0148 -2.2138 27139TIP3 H237992 0.476 10.032 2.774 0.2104 1.3335 1.2160 27140TIP3 OH237993 6.342 6.616 8.744 0.4546 -0.2507 0.2672 27140TIP3 H137994 6.268 6.676 8.742 0.4153 -0.2723 -2.0721 27140TIP3 H237995 6.419 6.672 8.755 0.4235 0.3209 -1.9358 27141TIP3 OH237996 2.920 10.129 3.062 -0.1616 0.2500 -0.0129 27141TIP3 H137997 2.853 10.061 3.059 -0.6617 0.7520 -0.9898 27141TIP3 H237998 2.952 10.129 3.152 -0.2753 -1.1447 0.0456 27142TIP3 OH237999 10.974 4.174 0.723 -0.1270 -0.4689 0.6284 27142TIP3 H138000 11.018 4.145 0.643 1.1227 -0.5848 1.3326 27142TIP3 H238001 10.890 4.126 0.723 0.5429 -1.6902 0.1893 27143TIP3 OH238002 9.097 9.465 12.895 0.6665 0.2419 -0.0909 27143TIP3 H138003 9.031 9.409 12.852 1.3480 0.3281 -1.2953 27143TIP3 H238004 9.078 9.457 12.988 -0.4206 -0.5249 -0.3546 27144TIP3 OH238005 4.603 5.849 1.658 0.4465 0.9508 0.5960 27144TIP3 H138006 4.637 5.801 1.734 -1.1047 0.1869 0.8678 27144TIP3 H238007 4.536 5.906 1.695 -0.7146 0.1673 -0.2353 27145TIP3 OH238008 2.055 9.987 11.816 -0.2595 0.7509 -0.2604 27145TIP3 H138009 2.057 9.970 11.722 -0.9046 0.4665 -0.2314 27145TIP3 H238010 2.131 9.941 11.851 -0.6449 -0.0795 -0.5015 27146TIP3 OH238011 1.076 7.552 1.903 -0.1472 -0.0926 -0.1146 27146TIP3 H138012 1.108 7.641 1.892 0.8109 -0.6290 -1.9732 27146TIP3 H238013 1.155 7.498 1.908 -0.4420 -0.5917 5.2328 27147TIP3 OH238014 2.297 7.478 0.260 0.1309 0.1387 -0.2848 27147TIP3 H138015 2.203 7.476 0.246 0.3390 -0.4841 -1.7783 27147TIP3 H238016 2.333 7.507 0.176 1.3824 -1.6722 -0.4243 27148TIP3 OH238017 8.469 5.374 9.396 0.3474 0.2925 0.0602 27148TIP3 H138018 8.408 5.440 9.362 0.4320 0.7614 0.7930 27148TIP3 H238019 8.512 5.417 9.470 1.4771 -0.0841 -0.3622 27149TIP3 OH238020 6.060 10.686 12.207 0.4673 0.3807 0.4039 27149TIP3 H138021 6.002 10.646 12.272 2.1334 -0.3689 1.4823 27149TIP3 H238022 6.068 10.621 12.137 -0.5842 0.8113 -0.1404 27150TIP3 OH238023 8.566 11.573 0.415 -0.6744 0.3674 -0.0991 27150TIP3 H138024 8.480 11.556 0.451 -0.2245 -0.2877 0.6865 27150TIP3 H238025 8.549 11.622 0.334 -1.6901 2.1759 1.1315 27151TIP3 OH238026 4.994 6.513 1.319 0.2163 -0.1223 -0.2262 27151TIP3 H138027 5.007 6.502 1.413 -1.0603 -0.0643 -0.0180 27151TIP3 H238028 5.034 6.436 1.280 0.2174 -0.4548 0.4191 27152TIP3 OH238029 4.930 0.523 10.442 0.7860 0.1632 -0.4065 27152TIP3 H138030 4.842 0.562 10.441 -0.1892 -1.7990 0.7136 27152TIP3 H238031 4.987 0.593 10.472 -1.1107 0.4135 3.1854 27153TIP3 OH238032 11.039 2.166 0.584 0.3160 -0.4087 -0.4840 27153TIP3 H138033 10.983 2.090 0.601 0.4039 -0.3486 0.0885 27153TIP3 H238034 10.990 2.240 0.621 1.0215 -0.4308 0.5395 27154TIP3 OH238035 7.140 3.252 2.089 0.2328 -0.9033 -0.2602 27154TIP3 H138036 7.207 3.209 2.035 -0.4214 -0.3647 -1.5631 27154TIP3 H238037 7.058 3.215 2.057 -0.2599 0.3987 -0.5496 27155TIP3 OH238038 1.247 9.107 2.274 0.2835 0.6049 0.3992 27155TIP3 H138039 1.256 9.074 2.363 0.3959 0.7258 0.4330 27155TIP3 H238040 1.282 9.037 2.219 2.3052 1.3966 0.5734 27156TIP3 OH238041 11.506 10.899 13.101 -0.2572 -0.4558 0.3192 27156TIP3 H138042 11.485 10.858 13.185 1.9641 -1.1128 0.6031 27156TIP3 H238043 11.434 10.961 13.087 -2.4816 -2.7119 1.0269 27157TIP3 OH238044 11.262 7.733 0.156 0.4850 -0.1331 0.0852 27157TIP3 H138045 11.342 7.764 0.200 0.2131 -0.7963 1.0844 27157TIP3 H238046 11.192 7.750 0.219 -0.0565 -0.2478 -0.4768 27158TIP3 OH238047 5.713 5.327 12.716 -0.0686 -0.2907 -0.1011 27158TIP3 H138048 5.772 5.252 12.726 1.3250 0.7832 0.1496 27158TIP3 H238049 5.737 5.364 12.631 3.0898 2.9096 1.9118 27159TIP3 OH238050 2.562 4.771 11.548 -0.1842 -0.1995 0.2405 27159TIP3 H138051 2.524 4.716 11.478 0.8675 -0.9357 0.2312 27159TIP3 H238052 2.521 4.739 11.628 -0.2920 -0.3462 0.1281 27160TIP3 OH238053 0.082 9.766 9.847 -0.2715 0.6436 0.2755 27160TIP3 H138054 0.026 9.689 9.855 -0.6834 1.0019 0.8702 27160TIP3 H238055 0.102 9.771 9.753 -0.8533 0.2543 0.1246 27161TIP3 OH238056 1.480 0.099 0.672 0.6474 -0.5937 -0.6610 27161TIP3 H138057 1.416 0.161 0.636 -0.4803 -1.0998 0.4087 27161TIP3 H238058 1.428 0.041 0.728 2.2589 -0.0954 1.4526 27162TIP3 OH238059 3.016 3.097 10.014 -0.3167 0.4409 -0.2020 27162TIP3 H138060 2.932 3.138 10.035 -0.1402 0.9986 -0.5610 27162TIP3 H238061 3.042 3.053 10.096 -1.1002 -0.0043 -0.1835 27163TIP3 OH238062 7.424 9.543 2.757 -0.8216 0.3880 0.0703 27163TIP3 H138063 7.350 9.484 2.741 0.2270 -1.9885 2.9107 27163TIP3 H238064 7.500 9.497 2.721 -0.3381 1.4548 -0.3106 27164TIP3 OH238065 10.889 5.967 9.429 0.3104 0.4269 -0.0577 27164TIP3 H138066 10.907 5.931 9.516 1.0377 0.5411 -0.1550 27164TIP3 H238067 10.837 6.046 9.447 0.3326 0.3714 0.2634 27165TIP3 OH238068 9.593 10.751 10.144 0.4208 0.4102 0.8740 27165TIP3 H138069 9.595 10.665 10.102 2.7298 -0.2991 2.2093 27165TIP3 H238070 9.593 10.813 10.071 1.2322 -0.7557 -0.1720 27166TIP3 OH238071 11.110 3.067 13.056 0.1349 0.8475 -0.3035 27166TIP3 H138072 11.091 2.976 13.035 -0.2127 0.8287 0.0703 27166TIP3 H238073 11.186 3.063 13.115 0.0788 0.7949 -0.2346 27167TIP3 OH238074 6.120 6.185 12.921 -0.1090 0.2990 0.0034 27167TIP3 H138075 6.192 6.236 12.958 -0.7071 0.6832 0.6634 27167TIP3 H238076 6.162 6.109 12.881 0.7371 0.9660 -0.4127 27168TIP3 OH238077 1.710 5.563 1.624 0.1983 -0.1776 0.1070 27168TIP3 H138078 1.799 5.561 1.589 0.7992 1.1705 1.4420 27168TIP3 H238079 1.721 5.554 1.718 -0.8869 1.8074 0.4972 27169TIP3 OH238080 3.167 7.010 11.532 0.0295 0.3136 -0.1749 27169TIP3 H138081 3.178 7.032 11.439 -1.1406 0.2763 -0.3386 27169TIP3 H238082 3.245 7.045 11.574 1.1832 -0.7483 -1.3441 27170TIP3 OH238083 1.080 6.066 1.350 0.4732 -0.3019 0.4534 27170TIP3 H138084 1.075 6.146 1.298 0.0641 -1.6488 -1.6790 27170TIP3 H238085 0.991 6.032 1.351 0.2454 0.1643 2.9485 27171TIP3 OH238086 3.666 3.139 11.664 0.0044 0.0656 0.2444 27171TIP3 H138087 3.697 3.220 11.623 1.3590 -0.6107 -0.1054 27171TIP3 H238088 3.637 3.166 11.751 -0.3653 1.0653 -0.1684 27172TIP3 OH238089 3.563 5.863 11.295 0.0570 -0.0793 0.3678 27172TIP3 H138090 3.488 5.922 11.294 -0.1126 -0.2878 0.4807 27172TIP3 H238091 3.524 5.775 11.290 0.3177 -0.1678 -0.1054 27173TIP3 OH238092 4.524 9.974 12.149 -0.0509 -0.1622 0.3279 27173TIP3 H138093 4.430 9.959 12.133 -0.0066 0.0708 -0.1712 27173TIP3 H238094 4.565 9.889 12.133 0.2928 0.5113 -3.1615 27174TIP3 OH238095 11.322 8.863 11.818 -0.2292 0.4074 -0.3108 27174TIP3 H138096 11.369 8.787 11.852 0.3629 0.3954 -1.1285 27174TIP3 H238097 11.273 8.897 11.893 2.9782 1.9268 1.3101 27175TIP3 OH238098 1.809 7.560 8.911 -0.6649 0.1040 -0.1845 27175TIP3 H138099 1.869 7.532 8.981 -0.5716 0.3654 -0.1601 27175TIP3 H238100 1.745 7.616 8.954 -0.6310 0.2331 -0.3019 27176TIP3 OH238101 8.745 8.183 3.599 0.2519 -0.1775 -0.0503 27176TIP3 H138102 8.774 8.101 3.640 -0.6261 -0.5348 -0.1318 27176TIP3 H238103 8.650 8.181 3.606 0.0855 -0.1072 -1.8323 27177TIP3 OH238104 7.578 7.043 2.050 -0.5379 0.0200 0.2180 27177TIP3 H138105 7.535 6.981 2.110 -1.3115 0.5335 0.2005 27177TIP3 H238106 7.585 6.995 1.968 -0.8544 -0.1565 0.2912 27178TIP3 OH238107 1.365 0.856 9.563 -0.4683 0.0292 -0.0171 27178TIP3 H138108 1.327 0.780 9.607 0.3614 -0.9530 -0.9161 27178TIP3 H238109 1.385 0.918 9.634 -2.2579 -0.0689 0.6053 27179TIP3 OH238110 3.931 3.195 0.666 -0.4644 -0.3190 0.1654 27179TIP3 H138111 3.995 3.144 0.617 0.7434 1.5852 -0.3534 27179TIP3 H238112 3.982 3.243 0.731 -1.7240 -0.7562 1.5522 27180TIP3 OH238113 10.267 5.078 3.972 -0.4752 -0.4838 -0.3726 27180TIP3 H138114 10.197 5.088 4.036 -0.9713 -1.8847 -0.6463 27180TIP3 H238115 10.320 5.006 4.006 1.2888 1.0339 0.2000 27181TIP3 OH238116 7.891 3.882 12.871 0.6139 -0.5028 0.1728 27181TIP3 H138117 7.982 3.853 12.870 0.8248 0.1408 -0.3908 27181TIP3 H238118 7.841 3.808 12.839 1.2680 0.1226 -2.5440 27182TIP3 OH238119 8.941 2.118 12.601 -0.1340 0.0403 -0.3740 27182TIP3 H138120 8.864 2.167 12.628 0.4955 1.8582 -1.7037 27182TIP3 H238121 9.015 2.168 12.635 0.5655 -2.4869 2.2431 27183TIP3 OH238122 9.129 6.530 13.156 0.3785 0.1704 -0.1372 27183TIP3 H138123 9.095 6.580 13.230 -0.6693 1.6326 -1.5555 27183TIP3 H238124 9.051 6.504 13.107 1.0173 -1.3905 -0.3972 27184TIP3 OH238125 2.751 7.217 10.920 -0.0892 0.4589 0.2053 27184TIP3 H138126 2.805 7.296 10.928 -0.1275 0.6046 -0.8395 27184TIP3 H238127 2.671 7.247 10.876 -1.2985 0.3607 2.2263 27185TIP3 OH238128 3.652 1.952 4.442 0.7796 0.4214 -0.4979 27185TIP3 H138129 3.558 1.968 4.448 0.6809 -0.4992 0.6515 27185TIP3 H238130 3.687 1.979 4.527 1.1552 -1.7301 0.0787 27186TIP3 OH238131 11.636 6.020 11.205 -0.6257 0.2760 -0.2985 27186TIP3 H138132 11.657 6.008 11.112 -0.6031 -1.3943 -0.1030 27186TIP3 H238133 11.712 5.988 11.252 -0.7525 0.8423 0.3216 27187TIP3 OH238134 2.526 0.428 10.276 -0.4632 0.1805 0.6312 27187TIP3 H138135 2.524 0.402 10.184 -1.2834 -0.4987 0.8227 27187TIP3 H238136 2.615 0.457 10.291 -0.4431 0.7608 -0.5035 27188TIP3 OH238137 6.359 0.224 12.227 -0.6964 0.1196 0.7536 27188TIP3 H138138 6.412 0.295 12.263 -1.7973 0.9625 0.7928 27188TIP3 H238139 6.394 0.144 12.266 -1.0087 0.8814 2.6903 27189TIP3 OH238140 6.342 1.156 1.346 -0.1850 -0.4638 -0.2609 27189TIP3 H138141 6.351 1.251 1.336 -0.0731 -0.5230 -0.7477 27189TIP3 H238142 6.248 1.141 1.355 -0.1981 -0.3060 -0.1286 27190TIP3 OH238143 9.646 10.570 11.145 0.2095 0.1969 -0.1800 27190TIP3 H138144 9.612 10.499 11.200 1.1212 0.9493 1.4387 27190TIP3 H238145 9.570 10.604 11.099 -0.1234 -2.4904 -1.8761 27191TIP3 OH238146 5.168 5.361 4.047 0.6005 -0.5209 0.3906 27191TIP3 H138147 5.124 5.426 4.103 -0.1728 -1.0317 0.4017 27191TIP3 H238148 5.157 5.395 3.959 -1.3084 -1.4287 0.2208 27192TIP3 OH238149 3.432 7.876 2.470 0.0526 0.5137 -0.2314 27192TIP3 H138150 3.347 7.920 2.462 0.2856 0.7275 -1.7568 27192TIP3 H238151 3.431 7.809 2.403 0.9405 0.2509 0.0083 27193TIP3 OH238152 9.010 8.544 8.770 0.7105 0.3940 0.3480 27193TIP3 H138153 8.944 8.494 8.818 1.2428 -1.8961 -1.1674 27193TIP3 H238154 9.090 8.535 8.822 0.7350 -0.1312 0.2245 27194TIP3 OH238155 10.648 7.488 0.262 0.0526 0.4299 -0.0843 27194TIP3 H138156 10.699 7.490 0.181 -0.1739 -1.6955 -0.3208 27194TIP3 H238157 10.576 7.427 0.244 -0.0374 -0.0363 1.6893 27195TIP3 OH238158 8.133 9.587 11.393 -0.0074 0.3328 0.0847 27195TIP3 H138159 8.183 9.669 11.385 -0.1964 0.5019 0.5508 27195TIP3 H238160 8.043 9.612 11.371 0.0034 0.1666 -0.1465 27196TIP3 OH238161 4.466 2.570 2.972 0.0453 -0.1643 -0.1165 27196TIP3 H138162 4.442 2.599 3.060 -0.0492 0.3182 -0.2953 27196TIP3 H238163 4.486 2.477 2.982 3.8943 0.6053 1.2004 27197TIP3 OH238164 7.690 11.447 11.036 0.7555 0.5528 -0.1990 27197TIP3 H138165 7.601 11.433 11.003 0.0900 -0.5072 1.8474 27197TIP3 H238166 7.677 11.481 11.125 2.4048 0.9058 -0.0737 27198TIP3 OH238167 8.985 3.837 2.689 0.3953 -0.4905 0.3010 27198TIP3 H138168 8.997 3.847 2.595 -1.2357 1.5074 0.2267 27198TIP3 H238169 8.904 3.787 2.698 -0.0390 0.2457 0.6047 27199TIP3 OH238170 10.091 9.157 3.060 0.2287 -0.5964 0.3277 27199TIP3 H138171 10.150 9.231 3.047 1.1665 -1.1414 1.3285 27199TIP3 H238172 10.128 9.087 3.007 -1.2007 -0.1147 -1.4027 27200TIP3 OH238173 8.912 7.449 0.027 0.3354 0.1704 -0.2067 27200TIP3 H138174 8.818 7.459 0.043 0.0144 -1.8841 -0.5860 27200TIP3 H238175 8.919 7.437 -0.067 1.2097 2.1283 -0.4425 27201TIP3 OH238176 9.037 6.166 4.158 0.0938 -0.1077 1.1265 27201TIP3 H138177 9.119 6.214 4.172 0.7767 -1.3257 1.3908 27201TIP3 H238178 9.059 6.098 4.094 -1.1032 0.4923 0.0071 27202TIP3 OH238179 8.823 9.875 8.398 -0.0949 -0.2979 0.2171 27202TIP3 H138180 8.895 9.821 8.428 1.8081 0.5181 -2.4619 27202TIP3 H238181 8.793 9.834 8.317 -2.1593 -0.1563 0.8302 27203TIP3 OH238182 2.100 7.544 8.654 0.2003 0.0380 -0.0085 27203TIP3 H138183 2.126 7.626 8.613 -0.7242 0.1172 -0.4548 27203TIP3 H238184 2.040 7.570 8.724 0.7913 -0.1837 0.5940 27204TIP3 OH238185 4.599 9.485 1.593 0.1444 -0.6013 -0.0856 27204TIP3 H138186 4.600 9.417 1.526 0.8691 -0.9901 0.3085 27204TIP3 H238187 4.516 9.472 1.639 0.5435 -1.6044 0.3673 27205TIP3 OH238188 4.315 8.309 2.285 -0.2529 0.1764 -0.1905 27205TIP3 H138189 4.276 8.221 2.284 -0.0347 0.0834 -0.5548 27205TIP3 H238190 4.384 8.305 2.219 0.7907 0.1473 0.8772 27206TIP3 OH238191 4.250 9.238 8.568 1.3692 -0.2369 0.1906 27206TIP3 H138192 4.213 9.253 8.481 -0.5333 -0.1339 0.9492 27206TIP3 H238193 4.318 9.304 8.577 0.6135 0.7057 -0.6907 27207TIP3 OH238194 0.754 7.671 11.812 -0.0724 0.1882 0.0416 27207TIP3 H138195 0.695 7.672 11.736 -1.6733 0.4459 1.2283 27207TIP3 H238196 0.842 7.675 11.775 -0.8356 1.9521 -1.7583 27208TIP3 OH238197 0.966 5.131 1.907 0.2143 0.2284 0.5193 27208TIP3 H138198 1.019 5.211 1.907 0.3623 0.1348 1.1042 27208TIP3 H238199 0.876 5.162 1.899 0.3899 0.3379 -1.7707 27209TIP3 OH238200 4.273 8.158 0.305 -0.0736 -0.7215 0.0718 27209TIP3 H138201 4.273 8.116 0.220 1.1026 -1.5644 0.4653 27209TIP3 H238202 4.364 8.184 0.319 -0.8186 2.7997 -0.5253 27210TIP3 OH238203 4.232 9.261 10.042 0.1883 -0.0745 -0.0447 27210TIP3 H138204 4.218 9.336 9.986 -0.1517 1.4485 1.9559 27210TIP3 H238205 4.151 9.209 10.034 1.0781 -1.2336 -2.7230 27211TIP3 OH238206 2.653 2.054 2.119 -0.7674 -0.2025 0.0086 27211TIP3 H138207 2.602 2.085 2.044 1.5382 1.9936 -0.7940 27211TIP3 H238208 2.602 2.079 2.195 -0.3313 3.3425 -0.7093 27212TIP3 OH238209 4.481 10.451 10.198 0.0400 -0.6267 -0.4927 27212TIP3 H138210 4.515 10.395 10.268 1.3883 0.2105 -0.4470 27212TIP3 H238211 4.548 10.449 10.131 -0.0313 0.6680 -0.6304 27213TIP3 OH238212 11.016 8.908 0.615 0.1021 0.3800 0.1409 27213TIP3 H138213 11.056 8.980 0.566 1.0052 0.1357 0.5065 27213TIP3 H238214 10.945 8.877 0.558 -0.0896 1.3381 -0.1613 27214TIP3 OH238215 8.919 4.984 1.363 0.3623 -0.1202 -0.2471 27214TIP3 H138216 8.895 4.929 1.436 -1.5470 0.7337 -0.1808 27214TIP3 H238217 8.921 4.925 1.287 -2.7910 -0.2038 -0.3954 27215TIP3 OH238218 8.901 1.166 3.229 -0.1414 0.1072 -0.6096 27215TIP3 H138219 8.806 1.167 3.218 -0.6316 1.3072 2.6729 27215TIP3 H238220 8.921 1.246 3.277 2.0863 -1.5359 1.4852 27216TIP3 OH238221 5.679 3.814 0.871 -0.1686 -0.2543 0.1963 27216TIP3 H138222 5.603 3.851 0.915 -1.5185 -0.3568 -1.8733 27216TIP3 H238223 5.696 3.874 0.798 -0.3931 -1.9307 -1.3206 27217TIP3 OH238224 10.454 1.623 12.959 0.0603 -0.2614 -0.1521 27217TIP3 H138225 10.537 1.653 12.997 0.1547 -1.0567 0.3112 27217TIP3 H238226 10.435 1.686 12.890 0.8142 0.2018 0.0455 27218TIP3 OH238227 4.696 1.736 0.448 0.2365 -0.4082 -0.2581 27218TIP3 H138228 4.755 1.663 0.430 -1.2850 -2.1516 1.3622 27218TIP3 H238229 4.754 1.810 0.467 1.8471 -1.5472 -0.5909 27219TIP3 OH238230 10.769 8.843 10.036 -0.1500 -0.1850 0.0262 27219TIP3 H138231 10.730 8.756 10.040 -1.2044 0.2924 0.7582 27219TIP3 H238232 10.831 8.845 10.108 -0.2632 -0.2628 0.1249 27220TIP3 OH238233 4.861 1.360 8.832 0.5783 -0.1566 0.3961 27220TIP3 H138234 4.900 1.342 8.747 -0.8738 -0.1850 -0.2949 27220TIP3 H238235 4.781 1.408 8.812 0.8990 1.0721 1.8256 27221TIP3 OH238236 5.014 9.097 10.297 -0.4790 -0.1208 1.3657 27221TIP3 H138237 4.981 9.120 10.384 0.5060 -0.9831 1.9917 27221TIP3 H238238 4.967 9.018 10.272 -0.4528 -0.1158 1.2985 27222TIP3 OH238239 4.565 9.474 3.136 -0.0877 -0.3068 0.0318 27222TIP3 H138240 4.509 9.487 3.213 0.6183 0.4077 0.4411 27222TIP3 H238241 4.618 9.553 3.132 -0.5499 -0.0461 -1.5749 27223TIP3 OH238242 9.302 8.013 3.531 0.1092 0.0072 0.1145 27223TIP3 H138243 9.339 8.025 3.619 1.8030 0.9110 -0.6702 27223TIP3 H238244 9.208 8.026 3.542 0.0515 -1.6631 2.0947 27224TIP3 OH238245 9.482 9.133 12.905 -0.3157 0.4007 0.1192 27224TIP3 H138246 9.456 9.209 12.852 0.2473 0.1871 -0.4813 27224TIP3 H238247 9.402 9.107 12.951 -0.6365 1.0445 -0.0673 27225TIP3 OH238248 4.069 3.081 3.361 0.1492 0.5965 0.5076 27225TIP3 H138249 4.161 3.072 3.335 0.4140 1.0276 1.2498 27225TIP3 H238250 4.072 3.140 3.436 -0.8032 1.1017 0.1553 27226TIP3 OH238251 10.634 9.188 13.180 -0.9398 0.1003 -0.1702 27226TIP3 H138252 10.654 9.281 13.193 -0.1580 -0.1810 0.7542 27226TIP3 H238253 10.653 9.172 13.087 0.9289 0.4130 0.1182 27227TIP3 OH238254 9.865 9.960 2.523 -0.0549 0.0373 0.1128 27227TIP3 H138255 9.834 10.050 2.535 1.0001 0.4945 -0.4845 27227TIP3 H238256 9.905 9.960 2.436 -0.4414 -1.1331 -0.0774 27228TIP3 OH238257 0.730 0.728 12.276 0.0102 -0.0471 0.2577 27228TIP3 H138258 0.725 0.738 12.181 -0.8166 -2.5294 -0.0399 27228TIP3 H238259 0.820 0.754 12.299 0.6560 -0.7157 -1.4091 27229TIP3 OH238260 3.465 1.847 12.535 -0.1501 -0.7532 -0.3877 27229TIP3 H138261 3.393 1.868 12.594 0.6705 0.7668 0.1373 27229TIP3 H238262 3.477 1.927 12.483 2.0732 -0.4260 0.5308 27230TIP3 OH238263 8.358 4.549 1.418 -0.1129 -0.0912 0.0666 27230TIP3 H138264 8.351 4.644 1.415 0.9955 0.0829 1.9459 27230TIP3 H238265 8.450 4.532 1.437 -0.2413 -1.5601 -0.4812 27231TIP3 OH238266 1.636 2.169 13.155 0.2707 0.9320 -0.2514 27231TIP3 H138267 1.612 2.089 13.108 0.1259 1.4303 -1.0467 27231TIP3 H238268 1.583 2.238 13.115 0.7093 1.5038 0.1279 27232TIP3 OH238269 11.597 3.693 3.850 -0.7656 -0.4327 -0.7808 27232TIP3 H138270 11.535 3.759 3.881 -0.3234 -0.4540 0.1731 27232TIP3 H238271 11.632 3.730 3.769 1.4938 1.8525 1.0813 27233TIP3 OH238272 3.109 8.860 12.421 -0.6581 0.8472 -0.0295 27233TIP3 H138273 3.121 8.942 12.374 -1.0666 0.6096 -0.5642 27233TIP3 H238274 3.051 8.809 12.365 0.2327 -0.1215 -0.0768 27234TIP3 OH238275 0.968 7.502 12.256 0.5750 -0.3125 0.2843 27234TIP3 H138276 1.011 7.583 12.283 0.8060 0.5722 -2.4475 27234TIP3 H238277 0.877 7.527 12.239 0.5298 -0.7227 -0.1029 27235TIP3 OH238278 6.260 11.307 3.151 -0.1415 0.1528 0.1793 27235TIP3 H138279 6.274 11.217 3.119 -1.0142 0.2796 -0.5987 27235TIP3 H238280 6.239 11.357 3.072 -0.0245 0.9717 0.6631 27236TIP3 OH238281 10.404 0.446 3.422 0.4657 -0.0772 -0.5040 27236TIP3 H138282 10.320 0.492 3.412 -0.4224 -1.6301 -0.5100 27236TIP3 H238283 10.417 0.443 3.517 2.1198 2.8505 -0.5326 27237TIP3 OH238284 5.074 4.701 10.847 0.1649 -0.0441 0.0140 27237TIP3 H138285 5.148 4.653 10.884 1.0394 0.5918 -0.8675 27237TIP3 H238286 5.051 4.765 10.913 -0.5625 -1.1811 0.9078 27238TIP3 OH238287 6.641 8.654 1.131 -0.4172 -0.2523 -0.3793 27238TIP3 H138288 6.705 8.724 1.118 0.0656 -0.5702 0.2745 27238TIP3 H238289 6.556 8.698 1.116 -0.1572 0.6276 0.5985 27239TIP3 OH238290 3.023 11.126 2.902 -0.4088 -0.1445 0.1821 27239TIP3 H138291 2.952 11.189 2.892 0.1321 0.5685 0.6139 27239TIP3 H238292 2.983 11.050 2.945 -1.5741 -1.0752 -2.3966 27240TIP3 OH238293 10.361 1.772 11.384 0.0074 -0.2291 -0.0809 27240TIP3 H138294 10.415 1.718 11.327 0.0243 1.3025 -1.5818 27240TIP3 H238295 10.415 1.784 11.462 1.2018 -0.0042 -0.9104 27241TIP3 OH238296 8.280 4.018 4.157 0.6927 0.3684 0.2604 27241TIP3 H138297 8.367 3.979 4.156 0.3470 -0.5080 1.6713 27241TIP3 H238298 8.282 4.080 4.230 0.0709 0.1816 0.4414 27242TIP3 OH238299 4.815 11.414 11.699 -0.2674 -0.2568 0.4426 27242TIP3 H138300 4.832 11.415 11.604 -0.1113 -0.0468 0.4706 27242TIP3 H238301 4.720 11.423 11.706 -0.4488 -1.7203 0.2723 27243TIP3 OH238302 6.096 3.816 1.193 -0.2008 -0.2583 0.3310 27243TIP3 H138303 6.092 3.849 1.103 -1.5265 0.8699 0.7648 27243TIP3 H238304 6.005 3.806 1.219 0.1692 -0.8261 1.4647 27244TIP3 OH238305 5.075 5.622 11.911 0.0843 -0.4124 -0.2515 27244TIP3 H138306 5.110 5.688 11.851 2.1100 -1.7766 -0.6676 27244TIP3 H238307 5.109 5.648 11.997 1.6120 -1.2856 -0.5375 27245TIP3 OH238308 6.650 6.262 13.049 0.1434 0.2388 -0.8071 27245TIP3 H138309 6.701 6.335 13.013 -0.7600 1.5320 0.4262 27245TIP3 H238310 6.697 6.236 13.128 -0.2892 0.4388 -0.4784 27246TIP3 OH238311 1.481 7.893 11.745 -0.4390 0.0393 -0.0728 27246TIP3 H138312 1.442 7.981 11.745 -0.9241 -0.1538 0.9444 27246TIP3 H238313 1.552 7.898 11.682 -2.5569 0.2187 -2.6042 27247TIP3 OH238314 10.372 5.240 8.283 -0.5693 -0.7098 -0.4551 27247TIP3 H138315 10.333 5.175 8.342 0.3453 -1.0463 -0.2026 27247TIP3 H238316 10.323 5.320 8.299 -0.7621 -0.9702 0.2866 27248TIP3 OH238317 4.441 10.430 1.097 -0.2996 0.0843 -0.3731 27248TIP3 H138318 4.496 10.493 1.050 -0.9949 0.6646 -0.4357 27248TIP3 H238319 4.364 10.481 1.123 -0.2448 -0.4134 0.7878 27249TIP3 OH238320 10.918 9.661 11.594 0.1387 -0.3884 0.0373 27249TIP3 H138321 10.920 9.737 11.537 0.6689 -1.0898 -0.9022 27249TIP3 H238322 10.825 9.645 11.611 -0.0096 -0.0303 -0.4354 27250TIP3 OH238323 5.455 8.042 0.790 -0.6132 -0.1605 -0.1854 27250TIP3 H138324 5.480 7.997 0.871 2.8699 1.1705 -0.3802 27250TIP3 H238325 5.502 7.995 0.721 0.1413 1.4651 -0.8305 27251TIP3 OH238326 6.300 10.248 9.127 0.3846 0.1721 -0.4060 27251TIP3 H138327 6.328 10.161 9.100 -2.2848 -0.6957 -0.6727 27251TIP3 H238328 6.301 10.299 9.045 -0.5703 -0.3881 -0.7893 27252TIP3 OH238329 10.626 6.156 10.376 0.0686 -0.2081 -0.1473 27252TIP3 H138330 10.708 6.205 10.382 -0.0583 0.0150 -0.2618 27252TIP3 H238331 10.636 6.102 10.298 0.0319 -0.0426 -0.2679 27253TIP3 OH238332 11.130 0.342 11.501 -0.2520 0.3682 -0.7645 27253TIP3 H138333 11.129 0.319 11.594 -3.2720 -0.4168 -0.8877 27253TIP3 H238334 11.132 0.258 11.455 -1.6886 0.6125 -1.3326 27254TIP3 OH238335 2.264 8.353 8.773 0.2628 0.2057 0.0532 27254TIP3 H138336 2.191 8.329 8.715 -0.0483 0.6855 0.2428 27254TIP3 H238337 2.341 8.354 8.715 0.1161 -0.2676 -0.1542 27255TIP3 OH238338 11.564 2.103 1.335 -0.7625 -0.3707 -0.3465 27255TIP3 H138339 11.594 2.027 1.284 0.5985 -0.1244 0.0551 27255TIP3 H238340 11.501 2.066 1.397 0.4359 -1.3176 0.3503 27256TIP3 OH238341 2.380 3.730 1.569 -0.4703 0.2788 -0.0158 27256TIP3 H138342 2.428 3.783 1.504 -0.2519 -1.6419 -1.5218 27256TIP3 H238343 2.289 3.731 1.538 -0.4937 -0.0746 0.0381 27257TIP3 OH238344 4.451 5.210 2.728 -0.1018 -0.9251 0.0500 27257TIP3 H138345 4.528 5.162 2.760 -1.3664 -3.2078 -0.1235 27257TIP3 H238346 4.410 5.244 2.807 1.8303 1.6715 0.0550 27258TIP3 OH238347 10.209 5.832 11.082 0.2521 0.0426 -0.1915 27258TIP3 H138348 10.191 5.876 11.166 0.4681 -0.0347 -0.1052 27258TIP3 H238349 10.278 5.885 11.042 0.1687 0.0631 -0.3068 27259TIP3 OH238350 11.019 9.052 7.709 0.4276 0.0287 0.2767 27259TIP3 H138351 10.971 9.026 7.788 -0.3065 0.4654 -0.0072 27259TIP3 H238352 10.981 8.999 7.639 1.1066 -0.3904 0.2156 27260TIP3 OH238353 0.556 3.081 9.944 -0.3989 -0.0051 0.0280 27260TIP3 H138354 0.597 3.012 9.996 -0.9306 0.1666 0.6894 27260TIP3 H238355 0.463 3.060 9.945 -0.3980 -0.0816 -0.9931 27261TIP3 OH238356 9.511 2.185 2.339 -0.4460 -0.1319 0.2583 27261TIP3 H138357 9.524 2.090 2.348 0.1021 -0.4466 -2.9150 27261TIP3 H238358 9.480 2.197 2.250 2.2431 2.9196 -0.4295 27262TIP3 OH238359 8.982 2.294 9.235 -0.2818 -0.3185 0.0670 27262TIP3 H138360 8.935 2.355 9.178 2.8319 1.4739 -0.8182 27262TIP3 H238361 8.976 2.210 9.190 -1.1422 0.2276 -0.8768 27263TIP3 OH238362 6.092 10.439 10.837 0.0538 0.4245 0.2176 27263TIP3 H138363 6.048 10.358 10.865 0.5032 0.0516 -0.1317 27263TIP3 H238364 6.022 10.504 10.834 -0.5988 -0.2929 -0.8732 27264TIP3 OH238365 5.890 11.309 3.911 -0.5950 -0.2625 0.6593 27264TIP3 H138366 5.971 11.320 3.862 0.2169 0.2810 2.0719 27264TIP3 H238367 5.823 11.295 3.844 0.7833 -1.6241 -0.4822 27265TIP3 OH238368 11.167 0.579 3.952 0.6212 0.0018 0.3217 27265TIP3 H138369 11.258 0.578 3.984 0.1833 0.5808 1.6739 27265TIP3 H238370 11.114 0.579 4.032 -0.5771 -0.3151 -0.4532 27266TIP3 OH238371 9.213 9.994 2.095 0.3965 0.1179 0.3305 27266TIP3 H138372 9.237 9.973 2.004 -2.3096 -3.6804 0.2293 27266TIP3 H238373 9.297 10.001 2.141 1.8019 -0.5328 -1.9751 27267TIP3 OH238374 9.043 4.992 0.878 -0.4825 -0.3065 -0.0219 27267TIP3 H138375 9.067 4.985 0.970 -1.9271 0.3905 0.4388 27267TIP3 H238376 9.113 5.045 0.839 -0.4869 0.4512 0.9481 27268TIP3 OH238377 3.118 0.786 3.559 -0.1785 0.2838 0.0108 27268TIP3 H138378 3.026 0.765 3.572 -0.9414 1.5612 -2.6341 27268TIP3 H238379 3.143 0.737 3.480 1.4055 0.0194 0.6343 27269TIP3 OH238380 2.187 1.057 12.498 0.2152 0.0001 0.2084 27269TIP3 H138381 2.167 0.967 12.472 2.4228 -0.5745 0.2852 27269TIP3 H238382 2.246 1.089 12.429 0.7313 0.8203 1.0043 27270TIP3 OH238383 7.371 1.639 0.284 0.0084 0.2656 -0.0693 27270TIP3 H138384 7.385 1.679 0.371 0.6800 1.4392 -0.6843 27270TIP3 H238385 7.321 1.705 0.236 1.1537 0.4141 -1.1205 27271TIP3 OH238386 9.956 1.377 1.668 0.3050 -0.5868 -0.6539 27271TIP3 H138387 10.051 1.381 1.663 0.2924 -1.7055 -3.0121 27271TIP3 H238388 9.928 1.469 1.669 1.3800 -0.2106 1.6108 27272TIP3 OH238389 8.932 3.005 2.997 -0.4439 -0.1034 -0.3737 27272TIP3 H138390 8.952 2.999 3.090 0.8878 0.4247 -0.6037 27272TIP3 H238391 8.865 2.938 2.982 0.2649 -1.0822 0.7096 27273TIP3 OH238392 6.581 10.565 2.842 0.3429 0.3872 0.0139 27273TIP3 H138393 6.632 10.607 2.911 0.8870 0.0769 -0.1965 27273TIP3 H238394 6.596 10.618 2.764 0.5309 0.1625 -0.1036 27274TIP3 OH238395 3.743 9.249 0.406 0.0759 -0.0251 0.2416 27274TIP3 H138396 3.690 9.309 0.459 -1.3203 0.8277 -1.9717 27274TIP3 H238397 3.698 9.164 0.414 -1.1433 0.4809 -0.8510 27275TIP3 OH238398 6.109 9.910 12.690 0.1287 0.2520 0.7859 27275TIP3 H138399 6.185 9.948 12.647 -0.7678 -0.1526 -1.2561 27275TIP3 H238400 6.035 9.965 12.664 -0.8165 -1.4115 -0.2473 27276TIP3 OH238401 1.622 8.757 2.925 0.1601 -0.3790 0.2673 27276TIP3 H138402 1.595 8.736 3.014 -0.5636 2.5081 0.8193 27276TIP3 H238403 1.716 8.776 2.933 -0.0639 0.6474 0.6064 27277TIP3 OH238404 2.619 5.926 4.837 0.1306 -0.2595 0.3565 27277TIP3 H138405 2.538 5.919 4.787 0.1055 2.8294 -0.2014 27277TIP3 H238406 2.600 5.990 4.905 1.9492 0.1642 0.5246 27278TIP3 OH238407 11.269 3.177 0.250 0.3966 -0.2032 -0.2354 27278TIP3 H138408 11.217 3.194 0.329 1.1049 0.5854 0.0833 27278TIP3 H238409 11.223 3.225 0.181 -0.3269 -1.0439 -0.3436 27279TIP3 OH238410 11.719 11.673 8.368 -0.3758 -0.0787 0.4205 27279TIP3 H138411 11.728 11.673 8.273 0.4756 -0.5435 0.4971 27279TIP3 H238412 11.625 11.661 8.383 -0.2216 -2.6390 -0.3480 27280TIP3 OH238413 9.760 6.726 11.331 -0.2785 -0.0248 -0.4643 27280TIP3 H138414 9.810 6.648 11.307 -1.0938 -0.5438 -0.5198 27280TIP3 H238415 9.810 6.765 11.403 -0.6106 -1.4324 0.6050 27281TIP3 OH238416 6.150 5.405 10.940 0.6545 -0.1607 -0.2553 27281TIP3 H138417 6.234 5.436 10.907 0.5311 -0.0863 -0.5048 27281TIP3 H238418 6.102 5.485 10.961 -0.0139 -0.1198 -1.7563 27282TIP3 OH238419 7.178 7.177 3.049 0.1331 0.0619 -0.6371 27282TIP3 H138420 7.187 7.084 3.027 0.5778 -0.3060 0.9103 27282TIP3 H238421 7.149 7.219 2.969 -0.3164 -1.4616 -1.3016 27283TIP3 OH238422 0.116 0.397 8.564 -0.5459 -0.5642 -0.3145 27283TIP3 H138423 0.095 0.337 8.492 -0.5604 -1.5410 0.4788 27283TIP3 H238424 0.063 0.474 8.547 -0.5463 -0.7861 -1.3533 27284TIP3 OH238425 6.328 8.775 11.682 -0.8188 0.2094 0.3855 27284TIP3 H138426 6.398 8.835 11.709 0.6762 -1.6566 0.9454 27284TIP3 H238427 6.277 8.824 11.618 0.8801 1.7520 0.1409 27285TIP3 OH238428 0.261 7.265 8.657 -0.6205 -0.1464 -0.0177 27285TIP3 H138429 0.311 7.347 8.659 -1.1424 0.2141 -1.1851 27285TIP3 H238430 0.170 7.293 8.649 -1.2573 -0.7436 3.3394 27286TIP3 OH238431 2.245 2.776 1.472 0.0218 1.1353 0.0393 27286TIP3 H138432 2.271 2.733 1.553 1.8388 0.1864 -0.9820 27286TIP3 H238433 2.327 2.798 1.429 -0.8818 0.9913 -1.8663 27287TIP3 OH238434 7.157 2.140 9.235 -0.6756 0.0196 0.5878 27287TIP3 H138435 7.210 2.104 9.165 -0.0660 0.0971 1.0051 27287TIP3 H238436 7.074 2.164 9.193 0.6592 2.7178 -0.7349 27288TIP3 OH238437 1.464 7.483 12.581 -0.9821 -0.3220 1.1869 27288TIP3 H138438 1.427 7.553 12.529 1.1135 -1.2694 -1.8697 27288TIP3 H238439 1.537 7.523 12.628 1.3600 -0.5605 -1.9224 27289TIP3 OH238440 9.404 6.434 0.872 -0.4160 -0.4372 0.7917 27289TIP3 H138441 9.368 6.517 0.840 -0.3818 -0.5492 0.4619 27289TIP3 H238442 9.345 6.407 0.942 -0.7680 -0.4396 0.4916 27290TIP3 OH238443 2.993 8.686 3.099 -0.3830 0.2459 -0.5422 27290TIP3 H138444 3.020 8.767 3.056 -1.7478 0.7834 -0.4529 27290TIP3 H238445 2.959 8.631 3.028 1.4281 -0.6765 -0.7478 27291TIP3 OH238446 5.832 9.223 3.418 -1.0077 -0.5550 -0.4697 27291TIP3 H138447 5.884 9.209 3.339 -0.3049 -0.6918 0.0062 27291TIP3 H238448 5.841 9.317 3.436 -0.9414 -0.5768 -0.3928 27292TIP3 OH238449 1.710 0.747 2.080 0.1565 -0.0602 -0.1994 27292TIP3 H138450 1.742 0.797 2.155 -1.5717 1.8105 -0.5924 27292TIP3 H238451 1.783 0.747 2.018 0.8369 0.3433 0.5848 27293TIP3 OH238452 11.395 4.926 9.311 0.2046 0.2247 0.2403 27293TIP3 H138453 11.382 4.832 9.298 -0.0501 0.5009 -1.8551 27293TIP3 H238454 11.433 4.934 9.399 -1.4227 -1.6801 1.1932 27294TIP3 OH238455 8.462 9.992 4.358 -0.1760 0.7579 -0.1429 27294TIP3 H138456 8.433 10.039 4.435 -2.3270 1.1657 -1.1145 27294TIP3 H238457 8.413 10.031 4.286 0.7386 -0.5027 -1.5220 27295TIP3 OH238458 0.845 1.635 9.766 0.0225 -0.0329 0.0252 27295TIP3 H138459 0.766 1.677 9.732 1.3995 1.8660 -1.0981 27295TIP3 H238460 0.870 1.689 9.841 -0.4502 -1.4300 1.2201 27296TIP3 OH238461 2.728 6.935 0.037 -0.0019 -0.7668 -0.2667 27296TIP3 H138462 2.729 7.031 0.035 1.6042 -0.7665 -1.1354 27296TIP3 H238463 2.820 6.910 0.035 -0.4042 -2.3449 -0.2782 27297TIP3 OH238464 4.255 4.634 4.043 0.0709 -0.2729 0.2387 27297TIP3 H138465 4.314 4.675 4.106 0.3955 -1.9899 1.1114 27297TIP3 H238466 4.167 4.655 4.076 0.1820 1.0473 -0.2445 27298TIP3 OH238467 7.231 5.197 12.751 -0.7095 0.3078 -0.1907 27298TIP3 H138468 7.194 5.285 12.745 -0.2565 0.4561 -1.0364 27298TIP3 H238469 7.255 5.187 12.843 -0.8107 1.0528 -0.0770 27299TIP3 OH238470 5.130 9.923 11.061 -0.1922 0.2706 0.2442 27299TIP3 H138471 5.103 9.939 11.152 -0.3868 0.8787 0.0854 27299TIP3 H238472 5.057 9.875 11.023 0.5341 -1.3408 0.8137 27300TIP3 OH238473 9.007 0.411 11.281 -0.0073 -0.6617 -0.0402 27300TIP3 H138474 9.032 0.382 11.369 -1.6003 0.6434 0.8901 27300TIP3 H238475 9.085 0.397 11.229 0.7224 -2.2804 1.3761 27301TIP3 OH238476 3.942 7.639 11.588 -0.2255 0.6791 -0.0536 27301TIP3 H138477 3.853 7.611 11.610 0.0256 0.5461 0.8476 27301TIP3 H238478 3.998 7.570 11.623 0.2845 1.2370 0.2460 27302TIP3 OH238479 7.999 4.234 12.254 0.2283 -0.9613 -0.4648 27302TIP3 H138480 8.081 4.222 12.301 0.4370 -2.8458 -1.2421 27302TIP3 H238481 8.023 4.230 12.161 -0.2693 2.0768 -0.8347 27303TIP3 OH238482 1.949 3.182 1.648 -0.1560 -0.3291 -0.1468 27303TIP3 H138483 1.903 3.105 1.681 -2.3755 -0.3362 -2.8599 27303TIP3 H238484 2.019 3.146 1.593 -0.3039 -0.4104 -0.2846 27304TIP3 OH238485 0.161 10.161 9.870 0.1680 -0.1536 -0.1987 27304TIP3 H138486 0.125 10.074 9.887 -2.4008 0.3682 -2.3991 27304TIP3 H238487 0.122 10.216 9.938 -0.0825 -0.2925 -0.2273 27305TIP3 OH238488 3.167 2.221 2.513 -0.1494 0.2527 -0.4168 27305TIP3 H138489 3.234 2.289 2.517 0.9603 -0.7922 -0.3372 27305TIP3 H238490 3.135 2.223 2.423 1.8250 -0.8609 -1.2243 27306TIP3 OH238491 10.110 1.609 2.176 0.0087 -0.2562 0.3587 27306TIP3 H138492 10.179 1.650 2.123 -0.6723 -0.5197 -0.7705 27306TIP3 H238493 10.119 1.515 2.160 -1.6735 -0.2085 -1.2247 27307TIP3 OH238494 7.613 9.156 1.780 -0.2066 0.0130 -0.0871 27307TIP3 H138495 7.650 9.244 1.783 -1.4775 0.5872 -0.5254 27307TIP3 H238496 7.584 9.146 1.689 1.2527 -1.4460 -0.4424 27308TIP3 OH238497 10.950 10.211 3.293 -0.0906 0.1603 -0.4555 27308TIP3 H138498 10.877 10.183 3.348 0.8039 -1.2117 0.0987 27308TIP3 H238499 10.910 10.265 3.225 -1.4788 0.2525 0.4021 27309TIP3 OH238500 11.803 9.581 12.471 0.1625 -0.2488 -0.2246 27309TIP3 H138501 11.775 9.546 12.555 1.8115 -0.4878 0.2723 27309TIP3 H238502 11.737 9.645 12.447 -0.5779 -0.5343 1.0138 27310TIP3 OH238503 0.092 8.470 0.373 -0.0197 -0.2503 0.1513 27310TIP3 H138504 0.112 8.487 0.465 1.4652 -0.6993 -0.0641 27310TIP3 H238505 0.025 8.402 0.375 -1.0759 0.7769 0.9050 27311TIP3 OH238506 10.504 10.383 9.820 -1.1900 -0.4204 0.2026 27311TIP3 H138507 10.580 10.330 9.845 -0.6546 0.1527 -0.1653 27311TIP3 H238508 10.534 10.433 9.744 -1.3451 1.1070 1.0998 27312TIP3 OH238509 0.776 3.532 8.884 0.1610 -0.1419 0.5614 27312TIP3 H138510 0.748 3.441 8.875 -0.0930 0.0929 -1.4045 27312TIP3 H238511 0.867 3.532 8.854 -0.7803 0.7319 -2.6368 27313TIP3 OH238512 8.249 7.108 1.779 -0.1485 -0.0620 0.1222 27313TIP3 H138513 8.300 7.033 1.808 -0.2226 -0.3824 -0.5385 27313TIP3 H238514 8.160 7.089 1.809 0.1191 0.5489 1.3688 27314TIP3 OH238515 11.260 8.635 9.321 -0.7506 -0.3525 -0.1065 27314TIP3 H138516 11.353 8.658 9.322 -1.1016 1.1552 0.1488 27314TIP3 H238517 11.234 8.637 9.414 -0.8578 -1.6217 -0.0895 27315TIP3 OH238518 5.948 10.461 0.020 0.2701 0.1926 -0.5652 27315TIP3 H138519 5.946 10.490 -0.071 -1.4687 -1.6375 -1.1870 27315TIP3 H238520 5.870 10.499 0.059 1.0366 1.0128 0.2168 27316TIP3 OH238521 3.910 8.730 9.920 -0.2159 0.5287 -0.0725 27316TIP3 H138522 3.902 8.654 9.978 1.4481 0.7522 0.5153 27316TIP3 H238523 3.865 8.801 9.966 0.4984 0.5306 0.6483 27317TIP3 OH238524 7.027 11.138 12.219 -0.0710 0.7247 0.0219 27317TIP3 H138525 7.123 11.133 12.226 -0.1774 0.9874 2.4560 27317TIP3 H238526 7.003 11.066 12.161 1.3931 -1.2926 1.7873 27318TIP3 OH238527 10.740 3.135 1.548 -0.5104 -0.3563 -0.5032 27318TIP3 H138528 10.670 3.126 1.484 -0.2332 -0.9776 -0.7279 27318TIP3 H238529 10.808 3.186 1.503 -0.6504 -0.0845 -0.4144 27319TIP3 OH238530 1.543 5.386 10.210 0.3751 0.3343 0.3489 27319TIP3 H138531 1.482 5.336 10.156 1.1995 0.2995 -0.5633 27319TIP3 H238532 1.556 5.331 10.288 1.3927 -1.0037 -0.7039 27320TIP3 OH238533 1.976 3.895 12.561 0.2908 -0.5758 -0.1082 27320TIP3 H138534 1.919 3.823 12.588 1.0151 -0.5869 1.4806 27320TIP3 H238535 1.918 3.972 12.559 -0.4472 -1.1284 -1.6422 27321TIP3 OH238536 5.609 5.853 5.036 -0.8309 -0.3283 -0.0841 27321TIP3 H138537 5.594 5.917 4.967 3.1046 0.1882 -0.7018 27321TIP3 H238538 5.645 5.905 5.109 -0.9518 -1.3802 0.7455 27322TIP3 OH238539 7.365 2.340 3.592 -0.0485 0.3043 0.0143 27322TIP3 H138540 7.335 2.390 3.668 0.3208 -1.7275 1.6151 27322TIP3 H238541 7.428 2.278 3.629 -1.9997 -2.7497 -1.3926 27323TIP3 OH238542 5.071 9.567 0.380 0.1043 -0.1113 -0.5918 27323TIP3 H138543 5.161 9.598 0.382 -0.4655 1.8225 -2.1980 27323TIP3 H238544 5.019 9.644 0.357 -1.8705 -1.3740 -0.5891 27324TIP3 OH238545 2.780 4.100 1.742 0.7711 -0.2133 0.1717 27324TIP3 H138546 2.860 4.115 1.692 1.1884 -0.9343 0.6034 27324TIP3 H238547 2.800 4.137 1.829 0.4792 -0.0122 0.1525 27325TIP3 OH238548 10.603 3.449 11.387 0.0988 0.0259 0.1491 27325TIP3 H138549 10.529 3.509 11.403 0.0654 0.1426 -0.4293 27325TIP3 H238550 10.564 3.362 11.391 -0.4965 0.1332 -2.1713 27326TIP3 OH238551 9.940 10.341 8.369 -0.3213 0.2815 -0.0222 27326TIP3 H138552 9.944 10.400 8.293 -1.6860 -0.3522 -0.6208 27326TIP3 H238553 9.847 10.321 8.379 -0.5776 2.3462 3.4361 27327TIP3 OH238554 3.924 5.550 0.776 0.1786 0.0973 -0.1110 27327TIP3 H138555 3.915 5.455 0.762 1.2880 -0.5013 2.6467 27327TIP3 H238556 3.838 5.586 0.755 -0.8285 -1.7905 0.5780 27328TIP3 OH238557 1.232 10.292 1.270 0.2018 0.5897 -0.6466 27328TIP3 H138558 1.322 10.284 1.238 -0.0683 -2.1199 -1.0055 27328TIP3 H238559 1.214 10.386 1.270 2.4066 1.0847 -2.2861 27329TIP3 OH238560 10.955 3.260 0.842 0.2656 0.0487 0.0403 27329TIP3 H138561 10.960 3.355 0.851 0.5685 0.1938 -1.4025 27329TIP3 H238562 10.893 3.246 0.770 0.6359 -0.8075 -0.1213 27330TIP3 OH238563 1.528 0.933 12.352 -0.0961 0.1327 -0.1258 27330TIP3 H138564 1.481 0.851 12.367 0.8879 -1.0329 -2.7815 27330TIP3 H238565 1.614 0.919 12.391 -0.2865 0.3464 0.3801 27331TIP3 OH238566 8.685 4.455 9.895 0.1860 -0.2138 0.0723 27331TIP3 H138567 8.721 4.416 9.816 2.6105 2.4100 -0.2828 27331TIP3 H238568 8.664 4.545 9.870 -0.7426 0.1461 1.9533 27332TIP3 OH238569 10.334 5.267 2.415 -0.1864 0.3241 0.4240 27332TIP3 H138570 10.325 5.346 2.469 -0.3045 -0.8398 2.1842 27332TIP3 H238571 10.419 5.231 2.439 0.4159 0.5283 -1.2720 27333TIP3 OH238572 11.759 9.259 9.427 0.6670 -0.7262 -0.0931 27333TIP3 H138573 11.756 9.257 9.523 0.4089 2.2335 0.0404 27333TIP3 H238574 11.667 9.269 9.401 0.8940 0.4471 -0.5144 27334TIP3 OH238575 10.827 1.798 4.600 0.2318 -0.3231 -0.2003 27334TIP3 H138576 10.856 1.707 4.593 -1.5674 -1.1304 1.7991 27334TIP3 H238577 10.882 1.835 4.668 0.4292 -0.1419 -0.4580 27335TIP3 OH238578 2.983 8.574 3.920 0.1000 0.4664 0.1823 27335TIP3 H138579 3.024 8.564 4.006 -0.1096 -0.0023 0.2340 27335TIP3 H238580 2.927 8.651 3.928 0.9422 1.0873 0.1225 27336TIP3 OH238581 11.181 0.514 12.656 0.3162 -0.1793 0.1759 27336TIP3 H138582 11.136 0.496 12.573 0.6523 0.9029 -0.2554 27336TIP3 H238583 11.119 0.486 12.723 -0.3276 -0.2444 -0.4347 27337TIP3 OH238584 10.778 11.019 12.795 0.1394 -0.6456 0.2876 27337TIP3 H138585 10.859 10.998 12.748 -0.4071 -1.7864 -0.1565 27337TIP3 H238586 10.804 11.016 12.887 0.4524 -1.7362 0.1808 27338TIP3 OH238587 3.154 0.403 4.397 -0.2725 -0.0179 0.2033 27338TIP3 H138588 3.080 0.405 4.335 0.1639 0.0942 -0.3168 27338TIP3 H238589 3.153 0.489 4.438 0.5545 0.5673 -0.9784 27339TIP3 OH238590 0.864 0.960 0.038 -0.1762 0.1650 -0.2371 27339TIP3 H138591 0.807 1.006 -0.024 0.7072 -0.5199 -1.5970 27339TIP3 H238592 0.938 1.020 0.050 0.6276 -0.5556 -1.4482 27340TIP3 OH238593 1.141 6.210 11.550 -0.0284 0.6594 -0.1006 27340TIP3 H138594 1.189 6.130 11.527 1.8671 1.4685 0.7739 27340TIP3 H238595 1.086 6.185 11.624 1.3149 0.3494 0.8399 27341TIP3 OH238596 3.104 10.923 10.160 0.4002 0.3527 -0.8750 27341TIP3 H138597 3.070 10.837 10.183 0.4445 0.0319 -1.9340 27341TIP3 H238598 3.028 10.973 10.132 0.3645 0.6905 -0.1961 27342TIP3 OH238599 9.914 1.378 0.956 -0.0877 -0.3881 -0.6733 27342TIP3 H138600 9.823 1.352 0.943 0.1076 -0.8208 -1.2046 27342TIP3 H238601 9.952 1.379 0.868 -0.1555 1.9866 -0.7414 27343TIP3 OH238602 4.238 3.617 0.196 -0.1334 -0.5709 -0.2899 27343TIP3 H138603 4.250 3.656 0.282 1.5752 0.5615 -0.9974 27343TIP3 H238604 4.300 3.545 0.192 0.3799 -0.1105 -0.8514 27344TIP3 OH238605 9.170 10.566 8.928 -0.5323 0.3637 -0.0856 27344TIP3 H138606 9.135 10.641 8.976 1.1113 0.3936 1.1521 27344TIP3 H238607 9.168 10.593 8.836 0.1826 2.0342 0.3497 27345TIP3 OH238608 5.521 8.094 8.924 -0.6111 -0.1808 0.3217 27345TIP3 H138609 5.539 8.006 8.956 -0.4279 -1.2824 -2.4985 27345TIP3 H238610 5.449 8.083 8.861 1.3103 1.1158 -2.2898 27346TIP3 OH238611 5.642 6.792 1.116 -0.1361 0.4746 -0.4254 27346TIP3 H138612 5.689 6.816 1.036 1.2655 0.2740 0.3095 27346TIP3 H238613 5.566 6.742 1.085 0.9022 -0.4340 -1.5880 27347TIP3 OH238614 3.715 2.847 13.142 0.5994 0.4040 -0.3099 27347TIP3 H138615 3.662 2.907 13.194 -0.4593 0.2477 -1.1607 27347TIP3 H238616 3.652 2.807 13.081 1.6775 0.1237 -1.2651 27348TIP3 OH238617 1.802 11.544 1.395 0.8241 -0.1326 0.0789 27348TIP3 H138618 1.733 11.522 1.458 1.7541 -0.1967 1.1106 27348TIP3 H238619 1.882 11.509 1.434 2.0795 3.2153 0.8609 27349TIP3 OH238620 0.037 11.728 3.325 -0.5346 -0.0129 0.1760 27349TIP3 H138621 0.074 11.789 3.261 1.3656 -1.8398 -0.5696 27349TIP3 H238622 -0.020 11.783 3.379 -1.2731 1.8327 -2.2827 27350TIP3 OH238623 10.560 1.428 1.606 0.0002 -0.0571 -0.4489 27350TIP3 H138624 10.606 1.367 1.548 -0.6673 1.0325 -2.1710 27350TIP3 H238625 10.610 1.509 1.601 -1.3311 0.7363 -1.3024 27351TIP3 OH238626 11.120 6.251 4.424 -0.3308 0.2536 0.1235 27351TIP3 H138627 11.187 6.311 4.456 -0.5869 1.3277 -1.2729 27351TIP3 H238628 11.158 6.164 4.438 2.6347 0.8112 -3.0497 27352TIP3 OH238629 7.210 7.702 9.869 0.2400 0.0926 0.2003 27352TIP3 H138630 7.241 7.656 9.791 1.5310 0.3516 0.5503 27352TIP3 H238631 7.203 7.793 9.842 0.4978 0.1523 0.3397 27353TIP3 OH238632 9.901 7.480 0.674 -0.2060 0.3366 0.2546 27353TIP3 H138633 9.838 7.410 0.656 -0.7569 0.5117 1.4237 27353TIP3 H238634 9.898 7.535 0.596 1.9950 -2.1519 -1.8074 27354TIP3 OH238635 7.300 6.529 8.789 0.1098 -0.1131 0.5138 27354TIP3 H138636 7.241 6.505 8.861 1.8753 0.9954 2.4634 27354TIP3 H238637 7.257 6.604 8.747 -1.8791 -1.9426 -0.9457 27355TIP3 OH238638 0.742 2.944 2.450 0.2838 -0.5273 -0.3230 27355TIP3 H138639 0.693 2.927 2.531 -0.9358 1.2064 -0.6221 27355TIP3 H238640 0.828 2.905 2.465 -0.9525 -3.1617 0.4924 27356TIP3 OH238641 1.714 1.145 11.126 -0.1409 0.3822 0.0283 27356TIP3 H138642 1.719 1.065 11.075 -0.0205 0.5063 -0.1534 27356TIP3 H238643 1.797 1.149 11.173 -0.3065 0.1972 0.3400 27357TIP3 OH238644 11.005 9.859 11.402 -0.1704 -0.2456 0.1200 27357TIP3 H138645 11.079 9.804 11.378 1.2183 0.4378 2.4454 27357TIP3 H238646 10.984 9.908 11.323 1.2519 -1.1569 -0.8604 27358TIP3 OH238647 3.484 10.886 10.315 0.5609 0.0061 0.1260 27358TIP3 H138648 3.434 10.826 10.259 1.2769 0.5192 -1.0868 27358TIP3 H238649 3.433 10.967 10.314 -0.0351 -0.3279 1.1969 27359TIP3 OH238650 6.586 0.636 11.571 0.3168 0.0940 0.4169 27359TIP3 H138651 6.543 0.639 11.656 0.7143 -0.4943 0.6450 27359TIP3 H238652 6.644 0.712 11.572 -2.2334 2.1870 -0.7556 27360TIP3 OH238653 8.187 4.284 2.256 0.0187 -0.1352 0.8125 27360TIP3 H138654 8.280 4.307 2.265 0.0375 -0.2177 0.8304 27360TIP3 H238655 8.145 4.327 2.331 0.2369 -1.1739 1.5502 27361TIP3 OH238656 10.472 6.406 0.534 0.0565 -0.0989 -0.2668 27361TIP3 H138657 10.397 6.377 0.482 0.1054 -2.3371 0.7684 27361TIP3 H238658 10.438 6.413 0.624 1.0877 -1.4103 0.2654 27362TIP3 OH238659 6.179 7.459 2.372 -0.6152 0.0203 0.2919 27362TIP3 H138660 6.104 7.407 2.401 -1.7913 2.2340 1.5160 27362TIP3 H238661 6.246 7.444 2.440 -1.1541 0.4888 0.9456 27363TIP3 OH238662 2.686 4.681 12.945 0.1826 -0.1786 0.6502 27363TIP3 H138663 2.770 4.657 12.984 2.0941 1.6776 -1.9640 27363TIP3 H238664 2.676 4.774 12.964 -0.2404 0.0900 -0.7419 27364TIP3 OH238665 8.302 5.651 10.572 0.1874 0.0525 0.1868 27364TIP3 H138666 8.392 5.660 10.540 0.0419 0.5221 -0.1127 27364TIP3 H238667 8.311 5.639 10.667 0.6341 -1.6284 -0.0534 27365TIP3 OH238668 11.662 9.994 2.016 0.3754 -0.3996 -0.3447 27365TIP3 H138669 11.733 10.052 2.047 1.9259 -2.2198 -0.3289 27365TIP3 H238670 11.704 9.909 2.003 -2.0182 -1.8274 0.5919 27366TIP3 OH238671 2.840 4.911 9.325 0.4288 0.2861 0.1603 27366TIP3 H138672 2.858 4.912 9.419 0.6267 -0.3547 0.1280 27366TIP3 H238673 2.893 4.839 9.290 -1.3605 -0.9902 -0.0758 27367TIP3 OH238674 1.246 5.853 3.573 0.4445 0.1731 1.1301 27367TIP3 H138675 1.177 5.792 3.599 1.8935 -2.2523 -0.2734 27367TIP3 H238676 1.260 5.834 3.480 2.2864 1.2918 1.1413 27368TIP3 OH238677 9.853 7.076 7.440 -0.1817 0.4121 -0.5717 27368TIP3 H138678 9.925 7.136 7.457 -0.3083 0.7800 -1.2888 27368TIP3 H238679 9.780 7.111 7.491 -0.1616 0.6752 -0.7213 27369TIP3 OH238680 8.709 1.978 8.903 0.2296 -0.3617 -0.4351 27369TIP3 H138681 8.618 2.005 8.919 0.3153 0.1946 -0.8493 27369TIP3 H238682 8.715 1.891 8.942 0.3342 0.7558 2.3243 27370TIP3 OH238683 6.358 5.418 3.552 0.5875 -0.4460 -0.4499 27370TIP3 H138684 6.275 5.466 3.562 0.9507 -0.0361 0.8515 27370TIP3 H238685 6.332 5.331 3.522 -0.3162 -0.2910 -0.1461 27371TIP3 OH238686 2.971 2.955 11.555 -0.2302 0.2703 0.0661 27371TIP3 H138687 2.881 2.968 11.526 -0.3747 -0.5244 0.1334 27371TIP3 H238688 3.024 3.005 11.493 -0.5734 -0.9331 -1.2702 27372TIP3 OH238689 11.589 8.955 11.746 0.3106 -0.5883 -0.2530 27372TIP3 H138690 11.629 8.967 11.832 1.6392 1.2954 -1.0669 27372TIP3 H238691 11.502 8.920 11.765 0.5680 -0.2469 1.8369 27373TIP3 OH238692 8.142 4.740 9.144 -0.1128 0.1995 0.4195 27373TIP3 H138693 8.192 4.706 9.070 -0.3990 -2.3902 1.3040 27373TIP3 H238694 8.184 4.824 9.165 0.7267 0.4217 -1.8797 27374TIP3 OH238695 4.645 4.561 1.352 0.8120 -0.1591 -0.1887 27374TIP3 H138696 4.691 4.573 1.435 -0.3332 -1.2952 0.6482 27374TIP3 H238697 4.589 4.639 1.344 0.0201 -0.6139 0.7388 27375TIP3 OH238698 11.824 9.767 8.685 -0.4770 -0.1313 -0.6804 27375TIP3 H138699 11.829 9.825 8.609 1.5446 -0.6657 -1.0132 27375TIP3 H238700 11.750 9.800 8.735 -0.4545 1.6596 -1.7220 27376TIP3 OH238701 7.198 1.788 11.402 -0.1052 -0.0984 -0.3657 27376TIP3 H138702 7.160 1.715 11.452 -2.0141 0.3179 -1.1271 27376TIP3 H238703 7.139 1.799 11.327 0.0734 2.2911 -0.2193 27377TIP3 OH238704 1.977 0.619 4.833 -0.0133 0.6573 -0.2717 27377TIP3 H138705 2.064 0.654 4.817 -0.1899 0.7467 -1.1053 27377TIP3 H238706 1.977 0.593 4.925 1.2469 -0.3958 -0.5564 27378TIP3 OH238707 7.923 2.708 0.490 -0.1313 -0.3812 0.0277 27378TIP3 H138708 8.011 2.705 0.452 0.2401 0.5938 0.7780 27378TIP3 H238709 7.886 2.621 0.472 -0.0853 0.0777 -2.7732 27379TIP3 OH238710 2.054 6.478 9.801 -0.0398 0.0995 0.1827 27379TIP3 H138711 2.059 6.573 9.814 0.4017 0.0178 0.6275 27379TIP3 H238712 2.142 6.446 9.823 -0.0169 -0.3447 -0.5261 27380TIP3 OH238713 9.333 8.407 0.498 -0.2003 0.2194 -0.2286 27380TIP3 H138714 9.417 8.406 0.545 -0.8925 1.5609 1.1373 27380TIP3 H238715 9.299 8.318 0.509 0.3164 0.1030 0.6102 27381TIP3 OH238716 6.097 1.912 0.846 -0.4464 0.3650 0.0501 27381TIP3 H138717 6.188 1.942 0.845 0.1344 -1.1890 1.3906 27381TIP3 H238718 6.067 1.930 0.935 -0.8066 -0.8785 0.1945 27382TIP3 OH238719 5.803 5.560 3.644 -0.2518 0.3902 0.2216 27382TIP3 H138720 5.724 5.615 3.643 -0.6402 -0.1652 -1.0994 27382TIP3 H238721 5.796 5.510 3.725 -1.0281 0.6811 0.3442 27383TIP3 OH238722 4.680 11.472 10.346 -0.2822 0.0481 -0.2978 27383TIP3 H138723 4.630 11.553 10.354 -1.7383 -0.9434 1.3836 27383TIP3 H238724 4.618 11.403 10.370 1.4850 -1.3844 0.3854 27384TIP3 OH238725 0.648 0.901 9.291 -0.2435 -0.1113 -0.7215 27384TIP3 H138726 0.584 0.853 9.238 -0.9320 -1.1240 0.9159 27384TIP3 H238727 0.604 0.983 9.313 -1.5074 -1.1777 1.1734 27385TIP3 OH238728 0.059 10.499 11.018 -0.0460 0.7244 -0.2920 27385TIP3 H138729 0.054 10.410 10.984 0.1169 -0.0179 1.5057 27385TIP3 H238730 -0.015 10.544 10.979 -0.9968 -0.6159 -0.0917 27386TIP3 OH238731 2.942 0.455 12.396 0.5896 0.3658 0.1734 27386TIP3 H138732 3.021 0.403 12.414 -0.4508 -0.6466 2.0680 27386TIP3 H238733 2.945 0.525 12.461 1.1862 1.8525 -1.3904 27387TIP3 OH238734 5.526 0.005 3.444 -0.2623 -0.2701 0.4949 27387TIP3 H138735 5.580 0.049 3.378 -1.7600 3.0272 1.2701 27387TIP3 H238736 5.589 -0.039 3.501 1.3024 0.1646 -0.8206 27388TIP3 OH238737 5.382 1.885 3.223 -0.4837 -0.3179 0.4988 27388TIP3 H138738 5.364 1.791 3.213 -0.7793 -0.2492 0.3716 27388TIP3 H238739 5.332 1.926 3.153 -0.0510 -0.0940 0.3175 27389TIP3 OH238740 1.002 7.511 0.031 0.2322 -0.9003 -0.1943 27389TIP3 H138741 1.029 7.465 -0.049 -2.5639 -2.7237 -0.2593 27389TIP3 H238742 0.976 7.441 0.091 0.6598 0.4956 1.7115 27390TIP3 OH238743 9.699 10.544 2.522 0.3486 -0.7557 0.2794 27390TIP3 H138744 9.694 10.537 2.617 -0.4123 -0.1835 0.2950 27390TIP3 H238745 9.776 10.599 2.506 0.5789 -0.9986 0.5572 27391TIP3 OH238746 0.864 11.745 1.026 -0.2676 -0.0286 0.8846 27391TIP3 H138747 0.770 11.748 1.006 -0.0754 1.4052 0.0711 27391TIP3 H238748 0.869 11.743 1.121 -1.1284 -0.6485 0.9244 27392TIP3 OH238749 9.793 9.692 0.378 0.0710 0.2999 -0.1778 27392TIP3 H138750 9.834 9.620 0.425 0.2959 0.2466 -0.4504 27392TIP3 H238751 9.856 9.764 0.386 -0.0144 0.3740 -0.1673 27393TIP3 OH238752 9.850 1.584 0.194 0.1244 -0.1059 -0.0021 27393TIP3 H138753 9.901 1.643 0.250 0.0820 -0.1434 0.0764 27393TIP3 H238754 9.842 1.503 0.246 -0.9904 0.2849 0.4624 27394TIP3 OH238755 7.275 1.551 3.094 0.2657 0.3120 0.4507 27394TIP3 H138756 7.212 1.482 3.114 -1.0292 1.4252 0.3497 27394TIP3 H238757 7.316 1.523 3.012 -0.2109 -0.3537 0.4326 27395TIP3 OH238758 6.412 2.402 11.333 -0.8007 -0.1498 0.6067 27395TIP3 H138759 6.361 2.469 11.287 -1.1851 -0.0247 1.1993 27395TIP3 H238760 6.439 2.341 11.265 1.1819 1.5784 -0.2832 27396TIP3 OH238761 8.915 1.503 12.158 -0.5489 0.1663 0.1811 27396TIP3 H138762 8.887 1.491 12.067 -0.8235 -0.3508 0.3250 27396TIP3 H238763 8.873 1.584 12.186 -1.1143 -0.0854 0.0857 27397TIP3 OH238764 5.991 4.798 0.589 -0.2687 -0.3732 0.2214 27397TIP3 H138765 5.966 4.887 0.565 -0.5577 -0.7419 -0.9510 27397TIP3 H238766 5.922 4.743 0.551 0.7830 -1.2087 -0.5696 27398TIP3 OH238767 7.207 11.553 11.014 0.0599 -0.0423 0.4379 27398TIP3 H138768 7.154 11.528 11.090 -2.3969 0.2505 -1.0655 27398TIP3 H238769 7.190 11.647 11.003 1.8526 0.3436 0.5287 27399TIP3 OH238770 7.176 6.541 11.130 -0.3118 0.2991 -0.5050 27399TIP3 H138771 7.095 6.530 11.181 -0.1950 0.5830 -0.2539 27399TIP3 H238772 7.245 6.545 11.196 -0.3734 3.0630 -0.4729 27400TIP3 OH238773 5.825 5.711 2.060 -0.3218 0.2786 0.3019 27400TIP3 H138774 5.909 5.749 2.032 0.1022 -1.1006 -0.3684 27400TIP3 H238775 5.789 5.776 2.121 1.2038 0.9319 0.5607 27401TIP3 OH238776 7.104 8.788 0.028 -0.4653 -0.1240 -0.4843 27401TIP3 H138777 7.093 8.875 0.066 -0.2569 -0.1155 -0.4401 27401TIP3 H238778 7.193 8.762 0.053 0.2240 0.4804 -2.1869 27402TIP3 OH238779 1.473 11.293 3.604 0.3630 0.0656 0.0484 27402TIP3 H138780 1.478 11.209 3.558 0.5420 -1.4453 2.6565 27402TIP3 H238781 1.562 11.328 3.599 0.4964 -0.3098 -0.2958 27403TIP3 OH238782 8.854 0.623 0.330 0.5473 -0.6026 -0.1473 27403TIP3 H138783 8.828 0.605 0.239 1.5646 -0.3635 -0.5006 27403TIP3 H238784 8.937 0.669 0.322 1.0282 -1.2461 0.9341 27404TIP3 OH238785 6.042 10.727 2.319 -0.9406 -0.2579 0.0353 27404TIP3 H138786 6.099 10.772 2.381 -0.4051 -1.5160 0.4748 27404TIP3 H238787 6.101 10.699 2.248 -1.0204 -1.4084 0.4041 27405TIP3 OH238788 4.526 7.894 9.266 0.8846 -0.7497 -0.2110 27405TIP3 H138789 4.520 7.972 9.321 -1.6253 -1.2332 0.3185 27405TIP3 H238790 4.604 7.908 9.212 1.6269 1.1751 1.2630 27406TIP3 OH238791 4.273 8.071 3.716 0.0151 0.4892 -0.2127 27406TIP3 H138792 4.330 8.061 3.640 1.0641 1.7298 0.3652 27406TIP3 H238793 4.211 7.999 3.709 1.0303 -0.3176 -1.4098 27407TIP3 OH238794 6.992 2.761 2.813 -0.3333 0.2271 0.0257 27407TIP3 H138795 6.903 2.797 2.811 -0.3101 0.2999 -1.6069 27407TIP3 H238796 6.988 2.686 2.753 0.9412 0.8762 -0.9033 27408TIP3 OH238797 1.145 4.786 10.979 -0.2138 -0.4034 0.3270 27408TIP3 H138798 1.154 4.691 10.973 -1.3195 -0.4355 -1.4669 27408TIP3 H238799 1.060 4.799 11.021 -1.7267 -0.3127 -2.5026 27409TIP3 OH238800 9.325 3.371 1.219 -0.4118 -0.6114 0.5161 27409TIP3 H138801 9.313 3.466 1.230 2.5162 -0.0660 -0.1213 27409TIP3 H238802 9.296 3.333 1.302 -0.6927 0.9443 1.1704 27410TIP3 OH238803 1.412 2.375 2.972 0.4278 0.1146 -0.1901 27410TIP3 H138804 1.362 2.383 3.053 0.2070 -0.0963 -0.3030 27410TIP3 H238805 1.453 2.289 2.978 -0.2267 -0.2346 -0.6551 27411TIP3 OH238806 2.265 11.530 10.904 0.7287 0.3238 0.2739 27411TIP3 H138807 2.220 11.534 10.988 0.4077 1.6842 0.0646 27411TIP3 H238808 2.355 11.506 10.925 0.4039 -0.3503 0.9002 27412TIP3 OH238809 11.768 3.183 8.819 -0.1130 -0.4207 -0.4423 27412TIP3 H138810 11.738 3.273 8.834 1.3486 0.4626 -2.3033 27412TIP3 H238811 11.822 3.189 8.740 0.0890 -2.9471 -0.5809 27413TIP3 OH238812 6.755 1.541 4.738 -0.2912 0.3158 -0.1423 27413TIP3 H138813 6.833 1.486 4.742 -1.0968 -0.8948 -0.7191 27413TIP3 H238814 6.722 1.543 4.828 0.1976 0.5424 0.0348 27414TIP3 OH238815 8.948 10.491 0.731 0.5588 0.2079 -0.1364 27414TIP3 H138816 8.897 10.571 0.726 0.1784 0.0940 1.5243 27414TIP3 H238817 9.034 10.516 0.696 -0.4438 0.4697 -2.6915 27415TIP3 OH238818 1.084 7.339 4.091 0.7356 0.5509 0.1785 27415TIP3 H138819 1.044 7.423 4.070 1.7362 1.3884 1.4392 27415TIP3 H238820 1.033 7.306 4.165 1.0890 0.6534 0.4747 27416TIP3 OH238821 0.281 0.893 10.394 0.0953 -0.3997 0.3483 27416TIP3 H138822 0.331 0.930 10.467 -0.1501 -1.5301 1.1093 27416TIP3 H238823 0.202 0.857 10.435 -1.9738 2.3249 -0.9453 27417TIP3 OH238824 4.614 9.658 10.245 0.2438 0.1562 -0.5434 27417TIP3 H138825 4.552 9.585 10.244 -1.7621 1.7796 -1.8457 27417TIP3 H238826 4.676 9.637 10.175 -0.7578 0.0358 -1.4106 27418TIP3 OH238827 11.139 5.247 11.464 0.3147 0.1557 0.0484 27418TIP3 H138828 11.075 5.220 11.398 0.8771 -2.1119 0.3701 27418TIP3 H238829 11.211 5.284 11.412 -0.0523 0.1322 -0.4913 27419TIP3 OH238830 7.996 1.329 3.126 -0.4967 0.2773 -0.3700 27419TIP3 H138831 8.069 1.358 3.071 -0.8355 0.9951 -0.4604 27419TIP3 H238832 8.029 1.336 3.216 0.5884 -2.3789 -0.4870 27420TIP3 OH238833 3.613 11.499 3.638 0.0119 -0.1057 0.4619 27420TIP3 H138834 3.653 11.516 3.724 -0.6823 -0.0996 0.7905 27420TIP3 H238835 3.519 11.495 3.656 -0.1509 0.0541 -0.3270 27421TIP3 OH238836 1.932 5.304 1.752 0.0674 -0.0082 -0.3881 27421TIP3 H138837 1.855 5.255 1.724 0.9930 -1.6809 -0.1104 27421TIP3 H238838 1.917 5.322 1.845 -0.2712 0.2318 -0.4890 27422TIP3 OH238839 4.874 5.745 0.619 -0.3563 0.6273 0.0543 27422TIP3 H138840 4.824 5.719 0.542 0.2315 0.5622 -0.3074 27422TIP3 H238841 4.866 5.840 0.622 0.0154 0.6732 -0.3625 27423TIP3 OH238842 4.087 7.958 9.873 0.2016 0.1329 -0.6384 27423TIP3 H138843 4.023 7.963 9.802 -0.6170 0.8448 0.1446 27423TIP3 H238844 4.169 7.988 9.833 -0.2401 0.5002 -1.2813 27424TIP3 OH238845 3.823 4.883 11.477 -0.4664 0.2390 -0.8873 27424TIP3 H138846 3.869 4.831 11.543 0.5280 0.5142 -1.3506 27424TIP3 H238847 3.888 4.946 11.446 -1.2522 0.8487 -1.3327 27425TIP3 OH238848 9.425 8.558 0.917 0.4790 -0.0632 0.7711 27425TIP3 H138849 9.339 8.517 0.911 1.5429 -2.2046 -1.5302 27425TIP3 H238850 9.407 8.647 0.946 -2.3890 -0.7618 1.4327 27426TIP3 OH238851 9.621 7.493 1.352 0.4245 -0.1246 -0.5750 27426TIP3 H138852 9.714 7.489 1.376 0.3753 0.4505 -0.2863 27426TIP3 H238853 9.621 7.522 1.261 0.5061 0.5858 -0.3523 27427TIP3 OH238854 4.857 5.022 11.809 0.0027 -0.2400 -0.3627 27427TIP3 H138855 4.772 5.045 11.846 0.2551 -1.5504 1.1362 27427TIP3 H238856 4.914 5.096 11.831 -0.9151 1.1318 -2.2702 27428TIP3 OH238857 5.383 7.955 0.132 0.3629 0.5416 -0.3251 27428TIP3 H138858 5.373 7.882 0.071 -1.6591 0.5728 -0.0995 27428TIP3 H238859 5.295 7.993 0.138 0.2022 -0.1130 3.4189 27429TIP3 OH238860 2.096 4.104 11.253 0.3545 0.9543 0.6954 27429TIP3 H138861 2.055 4.073 11.172 0.2547 -1.5570 1.6194 27429TIP3 H238862 2.032 4.084 11.322 0.8971 2.0232 1.5519 27430TIP3 OH238863 6.971 1.453 1.197 0.0905 0.0217 0.0361 27430TIP3 H138864 6.914 1.503 1.256 -2.2106 -1.7850 -0.4985 27430TIP3 H238865 7.058 1.459 1.236 -0.2176 3.5507 0.4964 27431TIP3 OH238866 10.087 7.766 0.196 0.2374 -0.0738 0.7743 27431TIP3 H138867 10.050 7.849 0.164 -1.3291 -1.0384 -0.0204 27431TIP3 H238868 10.087 7.776 0.292 -1.3229 0.3029 0.7640 27432TIP3 OH238869 7.809 4.919 0.539 -0.0278 0.5603 0.1246 27432TIP3 H138870 7.846 4.836 0.510 0.4796 -0.1465 2.5440 27432TIP3 H238871 7.864 4.986 0.497 0.3922 -0.3309 -0.7946 27433TIP3 OH238872 8.465 5.121 8.046 -0.1919 0.1236 -0.1272 27433TIP3 H138873 8.374 5.118 8.078 -0.4247 -1.1199 -0.8250 27433TIP3 H238874 8.504 5.039 8.077 -0.0847 -0.5773 -1.9476 27434TIP3 OH238875 11.284 11.338 8.534 -0.2328 -0.4071 0.8580 27434TIP3 H138876 11.253 11.249 8.520 -0.5963 -0.0837 -0.5345 27434TIP3 H238877 11.234 11.391 8.472 0.7805 0.6075 0.8755 27435TIP3 OH238878 10.799 6.076 0.912 -0.2897 -0.6531 0.6600 27435TIP3 H138879 10.773 6.148 0.969 0.9979 -0.0021 0.4653 27435TIP3 H238880 10.778 6.105 0.824 1.1793 -0.0524 0.4874 27436TIP3 OH238881 1.268 11.024 9.516 -0.2213 -0.6357 0.7008 27436TIP3 H138882 1.314 11.108 9.525 0.9999 -1.4494 3.0848 27436TIP3 H238883 1.329 10.960 9.553 -2.0134 -2.2468 1.0009 27437TIP3 OH238884 9.469 2.414 4.685 0.2505 -0.3613 -0.0957 27437TIP3 H138885 9.450 2.330 4.643 0.9855 -0.3927 -0.3713 27437TIP3 H238886 9.510 2.466 4.616 0.8510 -0.1793 0.3980 27438TIP3 OH238887 11.677 6.654 0.236 -0.0062 0.2724 -0.5233 27438TIP3 H138888 11.608 6.588 0.237 0.8705 -0.6921 -1.2044 27438TIP3 H238889 11.635 6.733 0.202 -1.6538 0.7976 2.4673 27439TIP3 OH238890 4.334 4.099 1.488 -0.8178 0.3756 -0.0206 27439TIP3 H138891 4.385 4.133 1.414 -0.7925 1.0462 0.2884 27439TIP3 H238892 4.399 4.085 1.557 -0.1799 -3.9598 -1.2540 27440TIP3 OH238893 4.807 1.592 11.732 -0.8204 0.6560 -0.3273 27440TIP3 H138894 4.845 1.597 11.644 -0.4628 -1.3236 -0.3252 27440TIP3 H238895 4.869 1.640 11.787 -0.3539 0.7780 -0.9453 27441TIP3 OH238896 1.420 7.798 1.754 0.0199 0.1597 0.2314 27441TIP3 H138897 1.512 7.780 1.775 0.0979 -0.1894 -0.3703 27441TIP3 H238898 1.423 7.877 1.699 -0.0690 0.3492 0.5010 27442TIP3 OH238899 11.144 3.401 1.685 -0.4182 -0.0684 0.0164 27442TIP3 H138900 11.088 3.386 1.608 -2.0641 -0.3739 1.2357 27442TIP3 H238901 11.222 3.348 1.668 0.4884 1.8669 -2.6231 27443TIP3 OH238902 5.442 9.211 0.213 -0.2338 -0.1794 0.3227 27443TIP3 H138903 5.439 9.228 0.119 0.4045 0.3824 0.3931 27443TIP3 H238904 5.351 9.200 0.239 -0.4158 -0.2979 -0.3503 27444TIP3 OH238905 9.678 11.269 9.904 0.3915 -0.2126 -0.0225 27444TIP3 H138906 9.696 11.276 9.998 0.4673 0.6382 -0.0924 27444TIP3 H238907 9.737 11.333 9.863 0.3816 -0.5949 -0.6540 27445TIP3 OH238908 9.415 7.110 0.001 0.0277 -0.8452 0.0587 27445TIP3 H138909 9.401 7.131 0.093 -2.4328 -0.1608 -0.4078 27445TIP3 H238910 9.427 7.015 -0.000 -0.9908 -0.9973 0.9935 27446TIP3 OH238911 8.807 4.836 1.556 0.2823 0.2654 0.1429 27446TIP3 H138912 8.793 4.866 1.645 -0.2314 2.4649 -0.6297 27446TIP3 H238913 8.720 4.809 1.526 -0.0355 1.9031 -0.4834 27447TIP3 OH238914 10.502 5.764 10.106 -0.1767 -0.0482 0.6228 27447TIP3 H138915 10.555 5.844 10.104 0.3669 -0.4141 -0.0294 27447TIP3 H238916 10.412 5.795 10.105 0.0100 0.5557 -1.1376 27448TIP3 OH238917 6.872 2.390 10.810 0.5706 -0.0473 -0.1675 27448TIP3 H138918 6.951 2.402 10.862 1.1734 0.5599 -1.1912 27448TIP3 H238919 6.903 2.388 10.719 -0.5218 -0.3957 -0.5476 27449TIP3 OH238920 5.126 6.267 8.969 0.1719 -0.1907 -0.4083 27449TIP3 H138921 5.195 6.293 8.909 0.5967 1.7768 0.8455 27449TIP3 H238922 5.046 6.268 8.916 0.8798 -1.0988 -1.5293 27450TIP3 OH238923 8.967 2.792 0.375 0.4481 -0.0947 -0.4252 27450TIP3 H138924 8.949 2.878 0.412 1.2913 -0.6550 1.4301 27450TIP3 H238925 8.991 2.809 0.284 -0.8962 1.4487 -0.5219 27451TIP3 OH238926 3.221 11.364 9.685 -0.0576 -0.1416 0.3126 27451TIP3 H138927 3.312 11.339 9.698 -0.4639 -1.2225 1.1963 27451TIP3 H238928 3.183 11.367 9.773 -1.2334 -1.1246 -0.1358 27452TIP3 OH238929 11.043 3.426 1.978 0.1955 -0.0499 0.1020 27452TIP3 H138930 11.132 3.391 1.980 0.5373 0.7865 0.0643 27452TIP3 H238931 11.045 3.493 1.910 0.0504 1.2660 1.3428 27453TIP3 OH238932 8.405 1.132 9.676 0.2405 -0.2842 -0.1573 27453TIP3 H138933 8.347 1.195 9.718 -0.2917 -0.8386 -0.0534 27453TIP3 H238934 8.484 1.182 9.656 0.8375 -0.1794 2.2185 27454TIP3 OH238935 9.640 1.296 0.926 -0.8530 -0.0072 -0.2864 27454TIP3 H138936 9.589 1.303 0.845 -0.1399 -0.2309 -0.7561 27454TIP3 H238937 9.627 1.205 0.954 -0.7792 -0.0413 -0.3622 27455TIP3 OH238938 6.391 0.457 9.366 0.5471 -0.8527 0.6298 27455TIP3 H138939 6.305 0.417 9.373 0.5095 -0.8162 0.3815 27455TIP3 H238940 6.431 0.444 9.452 -0.2403 0.3551 1.2046 27456TIP3 OH238941 8.539 0.173 12.194 -0.7970 -0.5786 -0.5417 27456TIP3 H138942 8.598 0.102 12.171 -0.5812 0.0217 -1.9413 27456TIP3 H238943 8.534 0.170 12.289 1.2508 -0.8464 -0.3965 27457TIP3 OH238944 1.021 7.995 9.712 0.0908 0.2345 0.2727 27457TIP3 H138945 1.049 8.085 9.701 -1.1570 0.5741 -0.3408 27457TIP3 H238946 0.937 8.002 9.758 0.3373 -0.6634 0.9041 27458TIP3 OH238947 8.880 5.194 0.223 0.6410 -0.0012 -0.0427 27458TIP3 H138948 8.886 5.283 0.259 -0.7956 -0.2742 0.9305 27458TIP3 H238949 8.910 5.137 0.294 2.7947 -0.2797 -1.0822 27459TIP3 OH238950 0.847 8.719 10.606 -0.1289 0.4238 -0.2404 27459TIP3 H138951 0.758 8.691 10.585 -0.6448 1.8871 -0.0778 27459TIP3 H238952 0.903 8.648 10.572 -1.3930 -1.2127 0.9365 27460TIP3 OH238953 3.026 2.762 3.731 -0.4784 -0.4834 -1.2461 27460TIP3 H138954 3.046 2.670 3.716 1.5085 -0.1592 -0.8350 27460TIP3 H238955 3.071 2.808 3.659 0.1720 0.2908 -0.3653 27461TIP3 OH238956 6.376 8.527 2.924 -0.2437 -0.3921 -0.1948 27461TIP3 H138957 6.296 8.578 2.938 1.1089 1.8232 0.0339 27461TIP3 H238958 6.435 8.556 2.994 1.0762 -1.2937 -0.8897 27462TIP3 OH238959 11.720 4.147 1.722 0.2775 -0.5220 -0.2338 27462TIP3 H138960 11.656 4.154 1.793 1.1180 0.1327 0.4761 27462TIP3 H238961 11.800 4.118 1.764 -0.1049 -3.7151 -1.4608 27463TIP3 OH238962 2.888 2.022 2.308 -0.1373 0.2894 -0.0401 27463TIP3 H138963 2.931 2.107 2.314 2.5692 -0.5731 -3.8904 27463TIP3 H238964 2.831 2.029 2.231 0.6526 -1.5259 -0.8355 27464TIP3 OH238965 11.172 7.922 9.478 0.2196 0.3830 -0.5510 27464TIP3 H138966 11.232 7.987 9.443 0.0607 0.3970 -0.8044 27464TIP3 H238967 11.148 7.868 9.402 -0.2726 0.5282 -0.5025 27465TIP3 OH238968 8.592 11.591 10.205 0.4447 0.3534 -0.3124 27465TIP3 H138969 8.501 11.610 10.183 0.1377 -0.3488 0.2793 27465TIP3 H238970 8.610 11.507 10.162 -0.0557 -0.8640 1.6912 27466TIP3 OH238971 6.912 3.232 3.481 0.4605 0.4926 -0.1130 27466TIP3 H138972 6.836 3.233 3.423 1.1636 0.7283 -1.0498 27466TIP3 H238973 6.943 3.322 3.482 0.9623 0.3263 -0.0735 27467TIP3 OH238974 5.589 8.878 12.232 -0.6550 -0.5478 -0.4497 27467TIP3 H138975 5.674 8.922 12.231 -0.9355 0.0593 0.8268 27467TIP3 H238976 5.553 8.893 12.145 -0.2274 0.7502 -0.4230 27468TIP3 OH238977 8.133 4.889 2.578 -0.7713 0.6534 -0.4726 27468TIP3 H138978 8.084 4.856 2.502 0.5777 2.9150 -2.4702 27468TIP3 H238979 8.066 4.922 2.637 -1.8345 -0.3512 -1.0651 27469TIP3 OH238980 1.982 0.855 2.489 -0.4065 0.3727 0.6962 27469TIP3 H138981 1.898 0.841 2.533 -0.1246 0.2050 1.1824 27469TIP3 H238982 1.997 0.773 2.441 -1.4656 1.1130 -1.0075 27470TIP3 OH238983 8.366 6.586 3.395 -0.2018 0.2144 0.0850 27470TIP3 H138984 8.360 6.631 3.311 1.9178 1.1787 0.3833 27470TIP3 H238985 8.279 6.549 3.409 -1.1926 1.7814 -1.5579 27471TIP3 OH238986 0.993 10.417 11.273 -0.2615 -0.1880 0.0631 27471TIP3 H138987 0.899 10.430 11.261 -0.0978 1.8628 0.5993 27471TIP3 H238988 1.032 10.453 11.193 0.1229 -0.2319 0.2311 27472TIP3 OH238989 0.894 4.836 3.194 0.2893 -0.0739 0.3086 27472TIP3 H138990 0.901 4.926 3.162 1.5982 -0.8626 -1.8250 27472TIP3 H238991 0.834 4.793 3.133 -1.5551 -0.3499 2.1939 27473TIP3 OH238992 8.699 3.047 11.523 -0.4135 0.0743 -0.7289 27473TIP3 H138993 8.715 2.996 11.444 0.1892 -1.0519 0.1049 27473TIP3 H238994 8.640 2.993 11.576 -0.9335 0.8823 -0.4643 27474TIP3 OH238995 3.194 5.977 9.897 -0.6078 0.0930 -0.1770 27474TIP3 H138996 3.120 5.999 9.840 0.0401 2.2920 -0.2423 27474TIP3 H238997 3.267 5.961 9.838 -0.3729 0.5899 -0.0220 27475TIP3 OH238998 7.447 11.196 1.052 0.2692 0.0118 -0.1350 27475TIP3 H138999 7.525 11.155 1.014 0.0954 -0.5285 0.0725 27475TIP3 H239000 7.388 11.122 1.069 -0.6121 0.4783 -1.0210 27476TIP3 OH239001 0.287 0.515 2.703 0.0376 0.3455 -0.3211 27476TIP3 H139002 0.202 0.528 2.661 0.9577 1.4127 -1.9619 27476TIP3 H239003 0.346 0.494 2.631 0.9801 -1.5888 0.9219 27477TIP3 OH239004 1.188 2.164 2.988 0.6025 -0.4449 0.2453 27477TIP3 H139005 1.126 2.215 3.039 0.3375 0.0513 -0.5653 27477TIP3 H239006 1.200 2.083 3.039 -2.4658 -1.5962 -0.6388 27478TIP3 OH239007 7.911 3.010 9.784 0.2043 -0.2400 0.0756 27478TIP3 H139008 7.843 3.015 9.717 1.7437 -0.1973 -1.5521 27478TIP3 H239009 7.962 2.932 9.761 1.7362 0.6835 0.1955 27479TIP3 OH239010 2.524 0.079 0.788 0.5935 0.1404 -0.2200 27479TIP3 H139011 2.556 -0.000 0.744 0.0027 -0.7514 0.9199 27479TIP3 H239012 2.485 0.048 0.870 -0.9382 1.4606 -0.3966 27480TIP3 OH239013 0.654 7.315 9.646 -0.0763 -0.2346 0.0186 27480TIP3 H139014 0.724 7.327 9.710 0.8892 -0.1507 -1.0229 27480TIP3 H239015 0.653 7.396 9.595 -1.6610 0.2086 0.6819 27481TIP3 OH239016 5.994 0.741 9.380 -0.0880 -0.0383 -0.1193 27481TIP3 H139017 5.997 0.701 9.467 -0.5490 -1.5005 -0.7464 27481TIP3 H239018 5.909 0.785 9.377 0.1184 0.3953 0.3261 27482TIP3 OH239019 10.027 8.215 12.770 -0.1092 0.8028 -0.1095 27482TIP3 H139020 9.948 8.261 12.798 -0.0948 1.1567 -0.6265 27482TIP3 H239021 9.998 8.127 12.749 -0.0464 0.4085 1.3785 27483TIP3 OH239022 2.062 4.281 1.848 -0.1541 -0.4883 0.4004 27483TIP3 H139023 1.991 4.343 1.834 0.3615 0.3690 1.4570 27483TIP3 H239024 2.093 4.259 1.760 -1.0362 -0.0662 -0.0221 27484TIP3 OH239025 0.684 2.886 10.092 -0.5203 -0.2837 0.5552 27484TIP3 H139026 0.756 2.823 10.092 1.7132 2.0704 -0.5069 27484TIP3 H239027 0.696 2.935 10.173 -0.6365 0.4027 0.1606 27485TIP3 OH239028 8.470 10.986 1.999 -0.0177 -0.2877 0.4997 27485TIP3 H139029 8.513 10.952 1.921 1.4260 -1.4625 1.7363 27485TIP3 H239030 8.383 11.012 1.970 0.7696 0.1063 -1.6540 27486TIP3 OH239031 0.303 3.717 10.276 -0.0539 0.0055 -0.5381 27486TIP3 H139032 0.364 3.790 10.290 0.4658 -0.6620 0.8441 27486TIP3 H239033 0.325 3.684 10.189 1.3486 -0.0093 -0.1997 27487TIP3 OH239034 2.138 5.952 12.450 0.1178 -0.3824 -0.0653 27487TIP3 H139035 2.076 5.885 12.477 -1.4321 1.6607 1.7997 27487TIP3 H239036 2.105 5.983 12.365 -0.3553 -0.5442 0.0596 27488TIP3 OH239037 4.883 10.858 0.291 0.2135 0.3900 0.0180 27488TIP3 H139038 4.789 10.853 0.274 0.2349 0.0277 0.0011 27488TIP3 H239039 4.923 10.877 0.206 0.3403 -1.6088 -0.4202 27489TIP3 OH239040 9.398 1.832 11.737 -0.2708 -0.0606 0.1407 27489TIP3 H139041 9.315 1.875 11.759 0.0032 1.1314 -1.0168 27489TIP3 H239042 9.389 1.744 11.772 -1.7037 0.3006 0.7626 27490TIP3 OH239043 9.514 8.488 11.636 0.0194 -0.1981 -0.7154 27490TIP3 H139044 9.423 8.461 11.646 0.2177 -1.1181 -1.2669 27490TIP3 H239045 9.523 8.565 11.692 -0.8731 -0.6066 0.0115 27491TIP3 OH239046 2.490 5.931 2.919 -0.3204 0.2900 -0.3457 27491TIP3 H139047 2.492 5.854 2.861 0.4038 1.0225 -1.3237 27491TIP3 H239048 2.397 5.955 2.922 -0.8629 -1.6794 1.4766 27492TIP3 OH239049 8.044 6.107 1.818 0.0381 0.2569 -0.0307 27492TIP3 H139050 8.035 6.128 1.725 0.8014 0.4215 -0.0746 27492TIP3 H239051 8.072 6.188 1.859 1.0792 -0.1609 0.1151 27493TIP3 OH239052 4.774 4.793 2.546 -0.3259 0.4591 0.4404 27493TIP3 H139053 4.795 4.869 2.492 -0.7700 0.2204 -0.0810 27493TIP3 H239054 4.831 4.724 2.513 -0.9020 0.1972 -0.0133 27494TIP3 OH239055 0.393 8.388 3.869 -0.2455 0.2127 -0.2674 27494TIP3 H139056 0.411 8.468 3.919 0.6731 -0.0229 -0.2140 27494TIP3 H239057 0.329 8.341 3.922 -1.2388 1.1730 -0.5754 27495TIP3 OH239058 5.710 3.127 12.047 -0.2390 -0.2735 0.2531 27495TIP3 H139059 5.636 3.184 12.029 0.3247 0.9526 1.5986 27495TIP3 H239060 5.709 3.114 12.142 2.5055 1.6312 0.6667 27496TIP3 OH239061 5.861 5.263 10.331 -0.0645 0.0220 -0.3727 27496TIP3 H139062 5.783 5.241 10.281 0.6933 -1.8962 -0.7793 27496TIP3 H239063 5.830 5.268 10.422 -0.6790 -0.6858 -0.5345 27497TIP3 OH239064 6.772 5.027 4.641 -0.3119 -0.4842 -0.1528 27497TIP3 H139065 6.743 5.080 4.716 -2.0182 -1.6072 0.0415 27497TIP3 H239066 6.848 4.979 4.674 -0.0210 0.2766 0.3165 27498TIP3 OH239067 3.079 7.377 4.088 0.0097 -0.3459 -0.6168 27498TIP3 H139068 3.160 7.424 4.108 1.4334 -2.1405 -1.8061 27498TIP3 H239069 3.035 7.432 4.024 -0.6360 1.5006 1.2952 27499TIP3 OH239070 0.443 10.597 9.026 -0.1287 0.2684 -0.0428 27499TIP3 H139071 0.497 10.520 9.043 -2.1031 -1.1849 0.0453 27499TIP3 H239072 0.355 10.561 9.013 -0.7835 2.3417 -1.9086 27500TIP3 OH239073 2.267 6.642 11.767 -0.4071 0.2186 -0.2109 27500TIP3 H139074 2.225 6.559 11.790 0.6682 0.1490 1.7871 27500TIP3 H239075 2.223 6.670 11.687 -2.9510 -0.7258 0.7527 27501TIP3 OH239076 8.235 0.870 10.321 -0.1738 0.3816 0.9400 27501TIP3 H139077 8.152 0.917 10.321 0.2933 1.3161 -1.1246 27501TIP3 H239078 8.282 0.903 10.398 -1.7242 -0.2811 2.2199 27502TIP3 OH239079 9.359 3.104 3.887 0.5219 0.3865 0.1351 27502TIP3 H139080 9.442 3.086 3.843 -0.6793 -1.4512 -1.5285 27502TIP3 H239081 9.311 3.160 3.826 -0.3906 -0.5571 -0.0319 27503TIP3 OH239082 0.787 2.899 11.153 0.7333 0.1429 0.0036 27503TIP3 H139083 0.877 2.920 11.130 0.8490 -0.0246 0.2971 27503TIP3 H239084 0.747 2.984 11.172 1.1171 0.1428 0.8913 27504TIP3 OH239085 6.940 7.739 10.024 0.8418 -0.6159 -0.5386 27504TIP3 H139086 6.961 7.647 10.036 1.3730 -0.4354 -0.0414 27504TIP3 H239087 7.023 7.785 10.036 0.6000 -0.0771 -0.8629 27505TIP3 OH239088 8.102 4.980 11.737 0.6815 -0.3603 0.2997 27505TIP3 H139089 8.051 5.036 11.678 0.7825 0.4725 0.9706 27505TIP3 H239090 8.039 4.949 11.802 1.0134 0.7409 1.1815 27506TIP3 OH239091 0.927 7.280 0.182 0.0950 0.1800 -0.3086 27506TIP3 H139092 0.905 7.212 0.246 5.1524 -1.7931 -0.1761 27506TIP3 H239093 0.892 7.247 0.100 -1.5886 -0.1233 0.4865 27507TIP3 OH239094 2.041 8.275 12.545 -0.2735 -0.7428 0.4624 27507TIP3 H139095 2.130 8.293 12.514 -0.3445 -1.0606 0.0750 27507TIP3 H239096 2.021 8.188 12.512 -0.1511 -1.3216 1.8511 27508TIP3 OH239097 6.993 8.112 11.938 -0.4208 -0.3326 -0.7908 27508TIP3 H139098 6.905 8.106 11.973 -0.5085 0.7287 -0.7926 27508TIP3 H239099 7.035 8.181 11.991 0.2837 -0.5683 -1.0302 27509TIP3 OH239100 1.808 11.266 0.418 -0.5790 -0.0516 0.7967 27509TIP3 H139101 1.793 11.281 0.512 -1.5347 -1.1018 0.8378 27509TIP3 H239102 1.837 11.351 0.385 -1.2385 0.6142 1.8460 27510TIP3 OH239103 6.348 4.819 0.698 -0.1323 -0.0014 -0.1037 27510TIP3 H139104 6.402 4.805 0.776 -1.4438 -1.9208 0.5516 27510TIP3 H239105 6.265 4.851 0.732 -0.0674 1.1040 -0.9344 27511TIP3 OH239106 11.083 11.438 8.390 0.0767 -0.3249 -0.4030 27511TIP3 H139107 11.011 11.493 8.360 0.3187 1.1751 1.5501 27511TIP3 H239108 11.065 11.352 8.352 -2.0359 0.3315 -1.0145 27512TIP3 OH239109 8.269 8.642 0.782 -0.3253 0.0649 0.1518 27512TIP3 H139110 8.294 8.551 0.768 0.4364 0.2610 0.1870 27512TIP3 H239111 8.328 8.692 0.726 -0.8321 0.5323 0.0277 27513TIP3 OH239112 4.745 4.525 4.103 -0.1566 0.3399 -0.1433 27513TIP3 H139113 4.805 4.542 4.175 0.2698 1.0773 -0.6489 27513TIP3 H239114 4.737 4.610 4.058 -0.4681 -0.0791 -0.9075 27514TIP3 OH239115 9.659 2.118 12.689 0.3256 0.4954 0.6130 27514TIP3 H139116 9.700 2.034 12.710 0.0491 0.5824 1.5353 27514TIP3 H239117 9.729 2.171 12.651 0.2468 -0.5268 -1.0820 27515TIP3 OH239118 7.117 0.369 0.636 0.3345 0.0368 -0.1981 27515TIP3 H139119 7.063 0.439 0.673 2.3191 2.5828 -1.7461 27515TIP3 H239120 7.175 0.342 0.708 -1.7322 -1.5231 0.9740 27516TIP3 OH239121 6.740 10.578 8.274 0.3943 -0.5897 0.2336 27516TIP3 H139122 6.655 10.622 8.275 0.7409 0.1343 2.1005 27516TIP3 H239123 6.721 10.489 8.304 0.0056 -1.1717 -1.5658 27517TIP3 OH239124 1.362 8.973 10.963 0.1536 0.2891 0.1758 27517TIP3 H139125 1.395 8.998 10.876 1.2101 1.5175 0.8826 27517TIP3 H239126 1.352 8.878 10.958 0.1350 0.3380 -1.3039 27518TIP3 OH239127 2.299 5.714 10.892 -0.1284 -0.1238 -0.2087 27518TIP3 H139128 2.342 5.749 10.970 -0.8202 0.8559 -0.2356 27518TIP3 H239129 2.309 5.620 10.899 2.2343 0.0769 -0.3630 27519TIP3 OH239130 4.236 9.535 5.071 -0.3414 -0.2579 -0.1230 27519TIP3 H139131 4.157 9.513 5.021 0.3251 -2.4189 -0.3142 27519TIP3 H239132 4.229 9.484 5.151 -0.1163 1.1559 0.8280 27520TIP3 OH239133 10.804 10.221 0.942 0.2102 0.5337 -0.1593 27520TIP3 H139134 10.781 10.312 0.924 -0.2891 0.2202 -1.2049 27520TIP3 H239135 10.734 10.190 0.999 -0.1261 0.5476 -0.5583 27521TIP3 OH239136 5.526 8.388 9.353 -1.1097 -0.1642 0.5234 27521TIP3 H139137 5.595 8.394 9.419 0.8465 0.6578 -1.4493 27521TIP3 H239138 5.563 8.333 9.284 -2.7423 -0.3451 -0.2695 27522TIP3 OH239139 3.729 1.599 1.370 0.4104 0.0020 0.7226 27522TIP3 H139140 3.734 1.532 1.301 0.4074 -0.2104 0.9250 27522TIP3 H239141 3.820 1.611 1.397 0.5268 0.7714 0.0387 27523TIP3 OH239142 7.128 4.773 10.789 -0.3332 -0.1352 -0.3255 27523TIP3 H139143 7.141 4.778 10.695 -1.1856 1.1380 -0.3977 27523TIP3 H239144 7.142 4.681 10.810 -0.7261 -0.5532 -1.7789 27524TIP3 OH239145 5.793 9.494 3.366 -0.6552 -0.4648 0.2672 27524TIP3 H139146 5.845 9.508 3.286 2.3665 -0.1590 2.1281 27524TIP3 H239147 5.766 9.582 3.393 1.7501 -0.0672 1.6183 27525TIP3 OH239148 9.357 2.838 0.150 -0.7204 -0.0757 0.2167 27525TIP3 H139149 9.396 2.896 0.085 -0.6317 0.0204 0.3545 27525TIP3 H239150 9.273 2.879 0.170 -1.0217 -0.4350 -0.2904 27526TIP3 OH239151 9.627 4.664 3.454 0.0152 -0.0119 0.1612 27526TIP3 H139152 9.667 4.697 3.374 0.7942 0.8536 0.8731 27526TIP3 H239153 9.535 4.686 3.446 0.4819 2.3335 0.5559 27527TIP3 OH239154 9.373 1.181 3.780 0.2612 -0.3836 -0.0876 27527TIP3 H139155 9.404 1.263 3.817 -0.9357 -0.7517 1.8467 27527TIP3 H239156 9.293 1.161 3.828 1.0229 -3.1497 0.2202 27528TIP3 OH239157 10.223 7.122 3.285 0.2841 0.2003 -0.3693 27528TIP3 H139158 10.147 7.139 3.340 1.1901 1.6314 0.4842 27528TIP3 H239159 10.256 7.037 3.315 -1.3870 -0.8145 -1.2752 27529TIP3 OH239160 9.550 4.129 0.775 0.4283 0.3384 -0.1594 27529TIP3 H139161 9.521 4.112 0.685 1.5798 1.6683 -0.8209 27529TIP3 H239162 9.552 4.043 0.816 0.4923 -0.3844 -1.6077 27530TIP3 OH239163 9.990 9.339 0.913 -0.1493 -0.2087 0.0055 27530TIP3 H139164 10.039 9.357 0.834 1.2511 -0.4906 0.7802 27530TIP3 H239165 10.056 9.316 0.978 -1.3304 -0.9090 1.0090 27531TIP3 OH239166 6.758 11.691 1.849 0.8443 0.3107 -0.0661 27531TIP3 H139167 6.813 11.628 1.896 2.2824 0.6780 -1.1733 27531TIP3 H239168 6.759 11.770 1.903 -0.6214 -0.4402 1.1203 27532TIP3 OH239169 2.803 9.695 11.804 0.1441 -0.0939 0.3799 27532TIP3 H139170 2.757 9.632 11.748 -0.0935 -0.6197 1.1494 27532TIP3 H239171 2.855 9.641 11.864 1.2920 0.4818 -0.0612 27533TIP3 OH239172 3.588 7.707 1.113 -0.1729 0.1296 -0.0475 27533TIP3 H139173 3.651 7.658 1.166 -0.5925 0.8401 1.1432 27533TIP3 H239174 3.516 7.646 1.099 -0.3670 0.1547 0.8073 27534TIP3 OH239175 3.213 7.269 8.900 0.3824 0.7795 -0.5380 27534TIP3 H139176 3.278 7.278 8.831 -1.7173 2.3144 -2.4600 27534TIP3 H239177 3.198 7.358 8.931 -0.1399 0.3363 0.5584 27535TIP3 OH239178 2.531 9.425 0.904 -0.2272 0.1124 0.2700 27535TIP3 H139179 2.486 9.506 0.879 -0.3714 -0.2515 -0.6756 27535TIP3 H239180 2.578 9.448 0.984 3.2702 2.4526 -2.1457 27536TIP3 OH239181 9.913 0.998 4.127 0.5582 -0.3352 -0.8461 27536TIP3 H139182 9.925 1.001 4.222 -0.6513 -0.0341 -0.6807 27536TIP3 H239183 9.976 1.062 4.093 0.6840 -0.1102 -0.2068 27537TIP3 OH239184 9.769 9.226 11.474 0.1893 -0.3945 0.0361 27537TIP3 H139185 9.863 9.228 11.488 -0.1653 -1.7368 3.3215 27537TIP3 H239186 9.734 9.175 11.547 -3.2891 1.8548 0.1792 27538TIP3 OH239187 1.772 4.260 1.105 -0.2045 0.1931 -0.3489 27538TIP3 H139188 1.747 4.304 1.024 0.1445 -0.1956 -0.6762 27538TIP3 H239189 1.799 4.331 1.163 -1.5449 0.5731 -0.1632 27539TIP3 OH239190 3.392 3.982 0.254 -0.0195 0.1624 -0.1838 27539TIP3 H139191 3.397 3.992 0.159 -1.4705 0.4393 -0.2532 27539TIP3 H239192 3.478 3.950 0.280 0.5654 0.6080 -1.5263 27540TIP3 OH239193 7.488 9.973 1.175 -0.0956 -0.0749 -0.2843 27540TIP3 H139194 7.523 9.942 1.258 1.4070 -0.2967 -0.9662 27540TIP3 H239195 7.393 9.976 1.188 -0.0655 -2.0455 0.7967 27541TIP3 OH239196 6.599 5.980 9.490 0.4483 -0.1605 0.2366 27541TIP3 H139197 6.531 6.028 9.443 0.4887 -1.5732 -1.3748 27541TIP3 H239198 6.680 6.024 9.467 0.2387 0.7200 1.1038 27542TIP3 OH239199 5.100 7.979 3.457 -1.1034 -0.5846 0.4428 27542TIP3 H139200 5.009 7.993 3.431 -0.8540 -1.1422 -0.8645 27542TIP3 H239201 5.110 8.024 3.540 -1.8828 1.7774 -0.6562 27543TIP3 OH239202 0.815 0.575 0.884 0.2904 0.7732 0.2661 27543TIP3 H139203 0.817 0.493 0.835 0.6131 1.0320 -0.1717 27543TIP3 H239204 0.732 0.617 0.857 1.0226 1.4612 -1.0073 27544TIP3 OH239205 1.105 2.847 11.391 0.5416 -0.3843 -0.3300 27544TIP3 H139206 1.143 2.878 11.474 -0.0988 -2.5101 0.8309 27544TIP3 H239207 1.046 2.918 11.365 -0.0329 -0.0615 1.6267 27545TIP3 OH239208 5.941 9.398 4.240 -0.2119 0.1042 0.1161 27545TIP3 H139209 5.967 9.419 4.330 0.3562 -0.6977 0.1528 27545TIP3 H239210 5.854 9.359 4.249 0.0751 -0.4889 0.3862 27546TIP3 OH239211 6.289 4.114 0.356 0.5926 -0.2222 -0.3889 27546TIP3 H139212 6.216 4.156 0.310 0.8536 1.9043 0.9813 27546TIP3 H239213 6.270 4.129 0.449 2.2722 -0.4894 0.0246 27547TIP3 OH239214 2.025 1.988 2.120 -0.0422 0.0993 -0.6432 27547TIP3 H139215 2.060 2.050 2.184 -0.0902 1.1894 -1.6542 27547TIP3 H239216 1.998 1.913 2.173 -0.6750 1.2275 0.6947 27548TIP3 OH239217 7.096 5.429 12.663 -0.3404 -0.1294 0.1839 27548TIP3 H139218 7.034 5.428 12.735 -0.1458 0.8238 0.3778 27548TIP3 H239219 7.042 5.431 12.584 -0.5544 -1.5668 0.2804 27549TIP3 OH239220 7.888 4.071 10.442 -0.0105 0.0350 0.2328 27549TIP3 H139221 7.813 4.118 10.404 1.2741 1.5571 -0.5497 27549TIP3 H239222 7.849 3.999 10.490 -2.0298 1.1865 0.4421 27550TIP3 OH239223 8.871 4.351 1.223 -0.3077 0.2729 -0.1598 27550TIP3 H139224 8.850 4.296 1.147 -0.2568 -0.2029 0.1638 27550TIP3 H239225 8.864 4.441 1.191 1.5833 0.0793 -1.2439 27551TIP3 OH239226 7.156 1.985 0.262 0.3583 0.2902 0.6966 27551TIP3 H139227 7.094 1.919 0.292 -1.4641 1.0108 -1.2201 27551TIP3 H239228 7.211 1.939 0.199 0.9738 -0.0369 1.4514 27552TIP3 OH239229 4.849 4.033 12.593 0.0246 0.0302 0.2578 27552TIP3 H139230 4.879 4.094 12.660 -0.0374 1.1089 -0.6845 27552TIP3 H239231 4.763 4.004 12.625 -0.9873 2.1759 -0.3483 27553TIP3 OH239232 8.835 1.325 2.719 0.3907 -0.6685 0.0552 27553TIP3 H139233 8.791 1.298 2.800 -1.0803 0.9356 -0.1623 27553TIP3 H239234 8.915 1.273 2.718 -0.8552 -2.7747 1.1348 27554TIP3 OH239235 2.718 9.161 11.893 0.3960 -0.2209 0.0022 27554TIP3 H139236 2.730 9.169 11.798 0.0679 -1.2200 -0.1357 27554TIP3 H239237 2.641 9.215 11.912 -1.0459 -1.9371 -0.6968 27555TIP3 OH239238 7.817 1.186 0.744 -0.6297 0.5048 -0.0773 27555TIP3 H139239 7.844 1.240 0.669 0.9105 -0.2577 -0.1103 27555TIP3 H239240 7.779 1.108 0.705 2.6344 -1.1640 -0.2325 27556TIP3 OH239241 2.982 7.150 8.960 -0.2056 -0.1747 -0.0611 27556TIP3 H139242 3.062 7.197 8.938 0.6336 -1.3383 0.4203 27556TIP3 H239243 2.912 7.200 8.917 0.6402 1.4793 0.4082 27557TIP3 OH239244 5.761 11.436 4.890 -0.4429 -0.2676 0.3242 27557TIP3 H139245 5.852 11.445 4.917 -0.4956 -0.8525 0.7303 27557TIP3 H239246 5.762 11.452 4.795 0.2560 -1.3725 0.1314 27558TIP3 OH239247 2.414 9.000 3.576 -0.0839 -0.4653 -0.4172 27558TIP3 H139248 2.448 9.088 3.561 0.5175 -0.7451 -0.7172 27558TIP3 H239249 2.491 8.944 3.579 -0.5468 -1.2800 -2.2392 27559TIP3 OH239250 7.830 10.922 12.872 0.4700 -0.0664 0.5071 27559TIP3 H139251 7.784 10.862 12.814 -1.1825 1.5232 0.1014 27559TIP3 H239252 7.823 11.007 12.830 0.2590 0.9294 2.4461 27560TIP3 OH239253 0.753 3.718 2.675 -0.2369 -0.4737 0.3692 27560TIP3 H139254 0.837 3.762 2.659 -1.7154 2.3500 -0.3489 27560TIP3 H239255 0.760 3.685 2.764 1.2409 0.8036 0.7807 27561TIP3 OH239256 7.620 1.862 4.101 -0.2751 -1.1163 0.0988 27561TIP3 H139257 7.663 1.862 4.016 1.2060 -2.3609 0.8040 27561TIP3 H239258 7.662 1.935 4.149 -0.7368 -0.7464 -0.0574 27562TIP3 OH239259 1.677 -0.016 11.830 -0.2747 -0.0071 0.3363 27562TIP3 H139260 1.708 0.053 11.889 0.1579 1.1022 -1.1244 27562TIP3 H239261 1.748 -0.026 11.766 -1.0629 -0.5940 -0.4735 27563TIP3 OH239262 0.479 8.852 3.273 -0.5789 -0.4408 -0.0620 27563TIP3 H139263 0.478 8.757 3.278 1.8685 -0.5438 -0.4092 27563TIP3 H239264 0.514 8.881 3.357 0.8592 -0.0100 -0.7733 27564TIP3 OH239265 8.539 3.018 12.996 -0.5166 0.2365 -0.1894 27564TIP3 H139266 8.536 2.960 13.073 -0.7919 -0.0600 -0.4208 27564TIP3 H239267 8.567 2.961 12.925 0.7816 0.7404 -0.1078 27565TIP3 OH239268 1.401 5.740 1.208 0.5109 0.2629 0.4341 27565TIP3 H139269 1.325 5.768 1.258 0.4808 0.8525 0.0745 27565TIP3 H239270 1.365 5.705 1.126 0.6343 0.9463 0.0760 27566TIP3 OH239271 8.861 2.288 0.961 -0.1267 -0.7221 0.1929 27566TIP3 H139272 8.826 2.234 0.890 0.5971 1.0737 -1.6415 27566TIP3 H239273 8.952 2.304 0.936 -0.2838 1.2191 0.6890 27567TIP3 OH239274 3.842 11.799 9.094 -0.0500 0.1823 -0.1955 27567TIP3 H139275 3.889 11.748 9.161 0.0031 1.3899 0.7306 27567TIP3 H239276 3.807 11.733 9.034 1.8554 -0.8146 -0.2734 27568TIP3 OH239277 3.806 0.271 11.888 0.1438 0.2125 0.5404 27568TIP3 H139278 3.875 0.205 11.899 -0.2453 -0.5220 -1.0645 27568TIP3 H239279 3.840 0.330 11.821 -0.1284 0.7719 0.8938 27569TIP3 OH239280 7.388 9.551 10.384 0.4885 0.5610 0.1320 27569TIP3 H139281 7.445 9.613 10.428 -1.9959 2.1385 1.3582 27569TIP3 H239282 7.342 9.506 10.455 0.7691 -1.2748 -0.7865 27570TIP3 OH239283 2.686 2.497 10.092 -0.0277 0.4731 -0.7257 27570TIP3 H139284 2.644 2.472 10.009 1.0604 0.7538 -1.3792 27570TIP3 H239285 2.746 2.567 10.068 -0.0035 0.8456 0.3868 27571TIP3 OH239286 5.646 3.167 4.387 -0.7799 0.0359 0.6380 27571TIP3 H139287 5.605 3.106 4.449 0.1450 -2.4400 -0.9946 27571TIP3 H239288 5.726 3.195 4.430 -0.2178 -1.5358 0.6979 27572TIP3 OH239289 4.617 10.610 11.413 0.6418 0.0666 -0.1484 27572TIP3 H139290 4.618 10.626 11.507 1.3585 -1.2009 0.0828 27572TIP3 H239291 4.604 10.696 11.374 -0.0051 0.5572 1.1164 27573TIP3 OH239292 3.092 1.001 2.150 -0.1609 -0.8384 0.1814 27573TIP3 H139293 3.028 1.011 2.221 -0.6941 3.1975 -0.6102 27573TIP3 H239294 3.038 0.984 2.073 -0.0404 -0.2598 -0.0323 27574TIP3 OH239295 2.553 6.488 0.885 0.0323 -0.1056 -0.1067 27574TIP3 H139296 2.495 6.448 0.950 0.9826 0.6440 1.2723 27574TIP3 H239297 2.506 6.565 0.855 0.8753 1.4263 2.2169 27575TIP3 OH239298 10.703 7.348 9.222 0.0192 -0.0779 0.2646 27575TIP3 H139299 10.625 7.299 9.247 -2.8308 3.4547 -0.7516 27575TIP3 H239300 10.717 7.409 9.295 -1.0977 2.3189 -1.3749 27576TIP3 OH239301 11.110 8.219 3.852 0.0742 0.1996 -0.1661 27576TIP3 H139302 11.130 8.276 3.925 -1.0448 -0.1921 0.4753 27576TIP3 H239303 11.099 8.278 3.777 -1.5313 0.8974 0.5781 27577TIP3 OH239304 0.981 3.845 0.212 -0.1662 -0.2178 0.1147 27577TIP3 H139305 1.064 3.798 0.211 0.4547 0.8597 0.2949 27577TIP3 H239306 0.924 3.794 0.155 0.7000 -0.8083 -0.2367 27578TIP3 OH239307 8.459 1.334 9.499 -0.4622 -0.3581 -0.7344 27578TIP3 H139308 8.376 1.372 9.528 -0.3846 0.2835 -1.3356 27578TIP3 H239309 8.502 1.405 9.450 1.1551 -0.1362 0.9019 27579TIP3 OH239310 11.089 10.544 10.616 -0.3810 0.1845 0.1175 27579TIP3 H139311 11.135 10.615 10.572 0.2261 -0.1492 0.1969 27579TIP3 H239312 11.156 10.478 10.632 -1.0078 -0.5726 -0.2948 27580TIP3 OH239313 6.821 6.601 10.842 -0.3313 -0.0807 0.0333 27580TIP3 H139314 6.916 6.611 10.837 -0.0109 -2.1979 0.7470 27580TIP3 H239315 6.807 6.550 10.923 -2.0931 0.4157 0.0707 27581TIP3 OH239316 7.530 4.902 1.008 -0.0904 -0.2142 0.0506 27581TIP3 H139317 7.439 4.905 1.037 0.2352 0.8145 1.0455 27581TIP3 H239318 7.553 4.994 0.992 1.0456 -0.3504 0.7625 27582TIP3 OH239319 1.084 8.812 10.387 -0.4552 0.1246 0.1629 27582TIP3 H139320 1.095 8.740 10.326 -0.4920 -1.6342 2.1154 27582TIP3 H239321 0.990 8.815 10.405 -0.6403 1.5342 -0.8358 27583TIP3 OH239322 10.380 8.584 1.920 -0.2287 0.0377 -0.1828 27583TIP3 H139323 10.330 8.502 1.921 0.6670 -0.5491 -1.1428 27583TIP3 H239324 10.458 8.564 1.971 0.8704 -0.3287 -1.9175 27584TIP3 OH239325 8.320 11.555 1.478 -0.4569 0.1981 -0.8012 27584TIP3 H139326 8.238 11.567 1.526 0.0165 -0.7382 0.2989 27584TIP3 H239327 8.370 11.494 1.531 1.8116 2.2542 -0.3804 27585TIP3 OH239328 2.260 6.609 2.157 -0.3081 0.8613 -0.1125 27585TIP3 H139329 2.307 6.541 2.206 -0.8980 0.1478 -0.5220 27585TIP3 H239330 2.329 6.665 2.121 0.1704 0.6740 0.5002 27586TIP3 OH239331 4.491 9.901 11.860 0.5914 -0.1503 -0.4492 27586TIP3 H139332 4.414 9.924 11.807 -1.0708 1.8741 2.5259 27586TIP3 H239333 4.531 9.985 11.882 1.5717 -0.9331 0.9503 27587TIP3 OH239334 1.201 8.216 13.149 0.4875 0.2546 -0.0024 27587TIP3 H139335 1.158 8.151 13.204 0.0115 -0.2992 -0.9879 27587TIP3 H239336 1.226 8.287 13.209 -0.1490 -0.2516 0.8806 27588TIP3 OH239337 7.978 2.315 2.428 -0.1155 -0.4791 -0.0863 27588TIP3 H139338 8.016 2.235 2.464 -1.0747 0.0578 2.3222 27588TIP3 H239339 7.896 2.287 2.387 -0.3245 -0.7707 0.5207 27589TIP3 OH239340 1.628 8.386 3.136 -0.5438 0.5979 -0.4870 27589TIP3 H139341 1.683 8.307 3.136 -0.0917 0.9042 -0.7160 27589TIP3 H239342 1.557 8.366 3.197 0.5855 0.6934 0.9294 27590TIP3 OH239343 10.417 0.295 10.539 -0.1546 -0.1592 0.0055 27590TIP3 H139344 10.401 0.214 10.492 -0.5946 -0.3360 0.4419 27590TIP3 H239345 10.495 0.278 10.592 0.4651 0.1102 -0.7980 27591TIP3 OH239346 10.550 0.148 2.514 -0.0756 0.2292 -0.0182 27591TIP3 H139347 10.508 0.102 2.587 -0.7875 0.0376 -0.5365 27591TIP3 H239348 10.630 0.098 2.498 0.6952 0.9675 1.3890 27592TIP3 OH239349 9.067 10.366 12.802 0.4732 -0.7663 -0.3224 27592TIP3 H139350 8.990 10.405 12.845 0.4505 -0.5486 -0.5549 27592TIP3 H239351 9.142 10.403 12.849 0.4342 -1.0219 -0.0577 27593TIP3 OH239352 1.517 9.606 10.951 -0.0609 0.2553 0.2538 27593TIP3 H139353 1.505 9.567 10.865 -0.7409 -0.8158 0.8209 27593TIP3 H239354 1.436 9.654 10.967 -0.3048 -0.2998 0.6835 27594TIP3 OH239355 10.205 1.967 2.070 0.4112 -0.5406 -0.1002 27594TIP3 H139356 10.261 1.971 2.149 -1.1000 -0.6777 1.0166 27594TIP3 H239357 10.183 2.058 2.053 -2.6427 -0.6739 2.2258 27595TIP3 OH239358 11.244 0.647 0.991 0.0068 -0.0249 -0.2085 27595TIP3 H139359 11.222 0.557 1.018 -0.9263 -0.1250 -1.2597 27595TIP3 H239360 11.330 0.663 1.031 -0.5630 -0.7566 1.4183 27596TIP3 OH239361 10.117 11.738 0.078 -0.3603 0.5046 0.1456 27596TIP3 H139362 10.207 11.751 0.048 -0.9827 1.0967 -1.5957 27596TIP3 H239363 10.116 11.772 0.167 0.7674 2.0273 -0.3855 27597TIP3 OH239364 0.400 4.379 8.298 -0.3030 -0.3298 0.5448 27597TIP3 H139365 0.492 4.363 8.316 -0.1089 -0.0191 -0.1434 27597TIP3 H239366 0.398 4.411 8.208 -0.9655 0.8228 0.9481 27598TIP3 OH239367 2.687 8.577 9.319 -0.7242 0.5208 0.2730 27598TIP3 H139368 2.603 8.542 9.288 -2.3404 2.0532 2.6363 27598TIP3 H239369 2.695 8.544 9.408 0.7037 1.2495 0.4381 27599TIP3 OH239370 10.159 2.827 12.577 -0.3889 -0.4002 -0.0624 27599TIP3 H139371 10.133 2.891 12.643 -1.3336 -1.5910 0.7580 27599TIP3 H239372 10.078 2.804 12.532 -0.1725 -1.5137 0.0995 27600TIP3 OH239373 3.669 3.452 0.429 0.0083 -0.3544 -0.2390 27600TIP3 H139374 3.735 3.383 0.429 0.7300 0.3085 -0.9440 27600TIP3 H239375 3.637 3.456 0.519 2.8276 1.0644 0.8130 27601TIP3 OH239376 0.583 10.441 3.534 -0.1777 -0.1070 -0.1143 27601TIP3 H139377 0.490 10.418 3.545 0.2746 -1.1637 1.8769 27601TIP3 H239378 0.608 10.478 3.618 1.5543 -1.0378 -0.1858 27602TIP3 OH239379 4.288 5.747 0.337 0.4057 -0.2380 -0.3491 27602TIP3 H139380 4.239 5.766 0.257 -0.6858 2.1001 0.7893 27602TIP3 H239381 4.227 5.699 0.392 0.7806 -0.8291 -0.4286 27603TIP3 OH239382 2.008 1.025 1.414 0.2741 0.1027 -0.4800 27603TIP3 H139383 1.923 1.020 1.371 0.9203 -0.7781 -1.7090 27603TIP3 H239384 2.020 1.118 1.433 -1.2018 0.1730 0.2504 27604TIP3 OH239385 1.798 7.641 13.024 0.5820 -0.1217 -0.0383 27604TIP3 H139386 1.810 7.637 13.118 -0.9177 1.4325 0.2718 27604TIP3 H239387 1.838 7.561 12.991 1.1702 -0.6760 1.8985 27605TIP3 OH239388 4.521 0.942 10.120 -0.3969 0.8290 -0.2238 27605TIP3 H139389 4.613 0.919 10.127 -0.6937 -0.9593 -1.4838 27605TIP3 H239390 4.490 0.947 10.210 0.6787 0.3845 0.1806 27606TIP3 OH239391 1.049 7.209 2.483 0.1045 0.6264 -0.1803 27606TIP3 H139392 1.071 7.264 2.408 -0.0044 0.2369 -0.4989 27606TIP3 H239393 1.004 7.134 2.446 1.2074 -0.2149 0.1348 27607TIP3 OH239394 1.638 4.376 2.227 -0.4488 -0.2197 0.0956 27607TIP3 H139395 1.570 4.425 2.181 -0.7400 -0.0085 0.7357 27607TIP3 H239396 1.609 4.374 2.319 -0.5655 -1.7734 0.0645 27608TIP3 OH239397 9.491 11.353 3.426 0.6182 -0.9253 0.5675 27608TIP3 H139398 9.528 11.399 3.501 0.8687 0.4483 -0.3607 27608TIP3 H239399 9.406 11.321 3.457 0.4036 0.2354 1.2356 27609TIP3 OH239400 1.160 0.314 1.815 -1.5063 -0.1114 0.9872 27609TIP3 H139401 1.175 0.387 1.876 2.8692 1.2389 -1.2640 27609TIP3 H239402 1.115 0.354 1.741 0.3104 0.2766 0.0351 27610TIP3 OH239403 7.999 0.689 0.320 -0.0964 0.5257 0.6779 27610TIP3 H139404 8.003 0.601 0.357 -0.0018 -0.5998 -1.7967 27610TIP3 H239405 8.025 0.747 0.391 2.7232 -1.6777 1.6163 27611TIP3 OH239406 9.054 9.995 11.626 -0.4749 0.3993 -0.7260 27611TIP3 H139407 9.040 9.950 11.710 -0.3483 2.6419 0.5779 27611TIP3 H239408 9.143 9.968 11.600 0.7182 1.9179 1.4348 27612TIP3 OH239409 8.468 0.155 0.185 -0.3421 -0.4589 -0.1624 27612TIP3 H139410 8.485 0.191 0.273 1.3357 -2.7510 0.5585 27612TIP3 H239411 8.409 0.218 0.144 1.4557 2.4469 1.3731 27613TIP3 OH239412 9.644 3.249 3.932 -0.8717 -0.3677 -0.1558 27613TIP3 H139413 9.644 3.153 3.930 -0.7528 -0.4077 1.1292 27613TIP3 H239414 9.559 3.272 3.969 0.1180 -0.0765 2.0643 27614TIP3 OH239415 8.056 10.083 10.311 -0.1457 -0.2527 0.1175 27614TIP3 H139416 7.975 10.112 10.270 0.2530 0.5073 -0.1428 27614TIP3 H239417 8.121 10.148 10.285 0.2922 -0.1881 1.3098 27615TIP3 OH239418 2.205 7.487 4.888 0.0586 -0.3646 -0.2709 27615TIP3 H139419 2.114 7.483 4.857 -0.5335 0.0490 1.2944 27615TIP3 H239420 2.198 7.527 4.975 1.7603 -0.2641 -0.1560 27616TIP3 OH239421 10.364 11.572 1.325 0.4012 0.5379 -0.4152 27616TIP3 H139422 10.396 11.608 1.408 2.1335 0.2188 -0.8868 27616TIP3 H239423 10.356 11.648 1.267 1.7705 0.4975 -0.7062 27617TIP3 OH239424 2.180 3.086 1.985 0.1069 -0.4626 -0.0189 27617TIP3 H139425 2.219 3.058 1.902 0.7241 -1.2132 0.5170 27617TIP3 H239426 2.237 3.049 2.053 -0.9245 -0.6700 0.7601 27618TIP3 OH239427 10.617 6.642 0.634 0.2281 0.6537 0.3966 27618TIP3 H139428 10.689 6.615 0.691 -0.0579 -1.0113 0.0160 27618TIP3 H239429 10.569 6.561 0.616 0.3005 1.1269 -2.2227 27619TIP3 OH239430 5.270 10.767 4.566 0.1956 -0.2186 -0.3350 27619TIP3 H139431 5.285 10.674 4.548 1.5605 -0.1841 0.4940 27619TIP3 H239432 5.197 10.768 4.628 -1.3700 -0.5692 -2.0452 27620TIP3 OH239433 3.670 7.590 4.348 0.5441 0.1839 0.1283 27620TIP3 H139434 3.619 7.658 4.392 1.2388 1.4197 -0.9029 27620TIP3 H239435 3.606 7.521 4.329 -0.5220 1.2230 -0.1970 27621TIP3 OH239436 6.338 9.470 1.175 -1.0401 -0.5436 -0.1148 27621TIP3 H139437 6.296 9.540 1.223 -2.4618 0.4307 -2.5659 27621TIP3 H239438 6.265 9.423 1.133 0.0308 -2.0546 -0.3688 27622TIP3 OH239439 3.781 5.640 1.354 0.3816 -0.4797 0.0936 27622TIP3 H139440 3.829 5.563 1.324 2.8335 1.3076 -0.8982 27622TIP3 H239441 3.703 5.644 1.298 0.4760 -1.9242 -0.1664 27623TIP3 OH239442 7.995 4.541 4.830 -0.1012 -0.1542 0.4112 27623TIP3 H139443 8.023 4.594 4.905 -0.2733 1.4427 -0.6139 27623TIP3 H239444 8.012 4.596 4.754 2.4700 -2.6834 -1.0392 27624TIP3 OH239445 4.529 8.761 9.594 -0.1481 -0.1447 -0.5396 27624TIP3 H139446 4.595 8.706 9.551 0.8919 1.6014 -1.3074 27624TIP3 H239447 4.565 8.775 9.682 -1.4462 -2.3200 0.4279 27625TIP3 OH239448 0.463 9.391 10.962 -0.1105 0.8922 0.3699 27625TIP3 H139449 0.480 9.485 10.967 -1.4702 1.1186 1.3763 27625TIP3 H239450 0.500 9.356 11.044 -0.4772 0.7073 0.4580 27626TIP3 OH239451 7.742 11.350 10.585 0.3441 -0.6852 0.2038 27626TIP3 H139452 7.757 11.335 10.492 2.0542 0.7023 0.1982 27626TIP3 H239453 7.660 11.399 10.589 -0.0113 -1.2103 -0.5081 27627TIP3 OH239454 2.854 9.092 0.473 0.9567 -0.3247 -0.8352 27627TIP3 H139455 2.769 9.049 0.472 0.2383 0.9662 0.5784 27627TIP3 H239456 2.904 9.048 0.404 -0.6504 -1.4906 -1.3159 27628TIP3 OH239457 7.875 0.992 1.283 -0.0859 -0.2959 0.1871 27628TIP3 H139458 7.793 0.959 1.247 -0.1840 1.5549 -1.4447 27628TIP3 H239459 7.885 1.079 1.244 2.1592 -0.0766 1.1164 27629TIP3 OH239460 9.716 0.606 8.953 -0.6337 0.0637 0.1645 27629TIP3 H139461 9.665 0.677 8.915 -0.3492 -0.1231 -0.5839 27629TIP3 H239462 9.777 0.581 8.884 -0.9157 -1.0913 0.3103 27630TIP3 OH239463 10.139 10.186 2.556 0.9766 -0.6980 0.0404 27630TIP3 H139464 10.171 10.139 2.633 1.1254 -1.0940 -0.2609 27630TIP3 H239465 10.161 10.130 2.482 -1.9835 -1.9260 -0.0839 27631TIP3 OH239466 8.170 3.770 4.141 -0.7807 -0.8950 -0.1690 27631TIP3 H139467 8.191 3.862 4.155 1.8730 -1.0751 -2.2312 27631TIP3 H239468 8.167 3.732 4.228 -2.7284 1.2171 0.7936 27632TIP3 OH239469 6.471 7.975 10.640 0.7361 0.0612 0.4992 27632TIP3 H139470 6.440 7.888 10.612 0.5895 0.4103 -0.4655 27632TIP3 H239471 6.551 7.989 10.589 -1.7708 2.5532 -3.2945 27633TIP3 OH239472 6.705 5.382 1.441 -0.4367 0.1155 0.0823 27633TIP3 H139473 6.673 5.411 1.356 -1.7444 -2.3990 -0.3928 27633TIP3 H239474 6.774 5.444 1.464 -1.4020 2.0301 -1.8526 27634TIP3 OH239475 11.207 10.556 9.724 0.3897 -0.0791 -0.3052 27634TIP3 H139476 11.125 10.509 9.732 0.5793 -0.2583 0.6374 27634TIP3 H239477 11.262 10.521 9.794 0.6984 1.2049 0.1133 27635TIP3 OH239478 2.077 0.274 0.521 0.0663 -0.0371 0.0254 27635TIP3 H139479 2.156 0.294 0.572 0.7018 1.6677 -1.5081 27635TIP3 H239480 2.005 0.308 0.574 0.3135 -1.4880 1.3769 27636TIP3 OH239481 -0.033 1.614 10.441 -0.3133 -0.3668 -0.3181 27636TIP3 H139482 0.006 1.534 10.406 2.0757 0.0764 1.1321 27636TIP3 H239483 0.034 1.681 10.429 -1.3171 0.8781 0.7014 27637TIP3 OH239484 3.157 3.981 1.967 0.3053 -0.7547 -0.1033 27637TIP3 H139485 3.108 3.952 1.890 -0.0559 0.6258 -0.4247 27637TIP3 H239486 3.181 3.900 2.012 2.1025 -1.7469 -2.6085 27638TIP3 OH239487 9.976 10.137 3.308 -0.4725 0.3232 -0.3947 27638TIP3 H139488 10.017 10.070 3.254 -0.5508 -1.2496 1.3954 27638TIP3 H239489 10.027 10.137 3.390 -1.4544 1.3373 0.2496 27639TIP3 OH239490 8.258 10.231 12.903 0.1355 -0.7058 0.0640 27639TIP3 H139491 8.259 10.162 12.837 -2.3306 1.1354 -2.1451 27639TIP3 H239492 8.345 10.270 12.898 0.1323 -0.8285 -1.9594 27640TIP3 OH239493 5.065 6.572 1.871 -0.1696 0.1933 -0.3068 27640TIP3 H139494 5.047 6.531 1.955 -1.0513 -0.1827 -0.6711 27640TIP3 H239495 5.132 6.516 1.830 -1.3667 -0.9122 -0.8055 27641TIP3 OH239496 7.646 10.887 10.841 -0.9148 0.2663 -0.3856 27641TIP3 H139497 7.690 10.961 10.882 -0.7990 -0.5140 1.0021 27641TIP3 H239498 7.675 10.811 10.893 -3.4974 -0.3479 0.3117 27642TIP3 OH239499 8.457 1.282 11.754 0.3135 0.2229 0.1414 27642TIP3 H139500 8.449 1.240 11.669 -0.1041 1.1476 -0.2936 27642TIP3 H239501 8.551 1.283 11.772 0.4984 0.9509 -0.7971 27643TIP3 OH239502 8.411 8.676 3.442 0.0146 0.3461 -0.1103 27643TIP3 H139503 8.438 8.729 3.517 2.3953 1.5502 -1.6778 27643TIP3 H239504 8.493 8.660 3.394 -1.1661 -1.8578 -1.5308 27644TIP3 OH239505 3.384 6.218 3.040 -0.3589 0.2445 0.3205 27644TIP3 H139506 3.342 6.167 2.971 0.8627 1.2195 -1.2167 27644TIP3 H239507 3.466 6.172 3.057 -0.3576 0.3708 0.6613 27645TIP3 OH239508 9.165 1.525 9.941 0.5650 -0.1131 -0.3041 27645TIP3 H139509 9.084 1.478 9.962 0.3601 -0.5644 -1.9912 27645TIP3 H239510 9.155 1.610 9.985 -0.4845 -0.4395 0.1296 27646TIP3 OH239511 4.724 5.601 4.846 0.0678 -0.2165 -0.3617 27646TIP3 H139512 4.651 5.645 4.801 0.0900 -0.3526 -0.5310 27646TIP3 H239513 4.681 5.540 4.906 0.0411 -0.9346 -1.0912 27647TIP3 OH239514 2.091 1.406 11.367 0.1538 -0.0250 -0.1529 27647TIP3 H139515 2.034 1.372 11.436 -0.4287 -0.2620 -0.7376 27647TIP3 H239516 2.154 1.336 11.351 -0.0693 -0.2047 -0.2570 27648TIP3 OH239517 0.024 3.489 2.219 0.1838 -0.1770 0.2003 27648TIP3 H139518 0.080 3.566 2.202 -0.8062 0.0619 -2.4869 27648TIP3 H239519 0.085 3.422 2.249 1.6301 0.6758 -0.6679 27649TIP3 OH239520 10.765 1.709 8.993 -0.0095 -0.0216 0.0418 27649TIP3 H139521 10.793 1.788 8.947 -0.9399 0.5642 0.4607 27649TIP3 H239522 10.835 1.693 9.057 -0.3730 1.1469 0.7556 27650TIP3 OH239523 9.786 6.575 12.129 -0.1376 -0.1105 -0.3652 27650TIP3 H139524 9.746 6.559 12.044 -0.8791 1.3347 -0.3175 27650TIP3 H239525 9.869 6.618 12.110 0.1023 -0.5643 -0.3695 27651TIP3 OH239526 3.122 5.650 11.028 -0.2983 0.0368 -0.3231 27651TIP3 H139527 3.177 5.578 10.998 -1.8655 -0.9998 -0.8339 27651TIP3 H239528 3.126 5.714 10.957 0.9798 0.4168 0.0660 27652TIP3 OH239529 9.258 4.222 11.876 -0.0004 -0.2789 0.2867 27652TIP3 H139530 9.286 4.310 11.851 0.5493 -0.5053 0.0977 27652TIP3 H239531 9.172 4.235 11.915 -0.0185 0.3193 0.0625 27653TIP3 OH239532 0.373 9.283 3.749 0.2150 0.4512 0.1536 27653TIP3 H139533 0.278 9.278 3.762 0.1028 0.2941 -0.6757 27653TIP3 H239534 0.409 9.292 3.837 -0.4506 -1.4807 0.6692 27654TIP3 OH239535 10.786 2.566 10.364 -0.2313 -0.0744 0.1908 27654TIP3 H139536 10.809 2.495 10.305 -0.4588 0.1681 -0.1934 27654TIP3 H239537 10.772 2.524 10.449 0.8017 -0.3259 0.2392 27655TIP3 OH239538 11.176 6.943 12.049 -0.1408 0.3489 0.1987 27655TIP3 H139539 11.152 6.892 12.127 -0.4773 1.2536 0.7136 27655TIP3 H239540 11.102 6.932 11.990 0.1309 -0.3738 -0.0152 27656TIP3 OH239541 0.978 9.611 9.060 0.3866 -0.2400 -0.1992 27656TIP3 H139542 1.018 9.537 9.016 -2.2959 -2.4716 0.8427 27656TIP3 H239543 0.946 9.576 9.143 0.2866 2.4691 1.0258 27657TIP3 OH239544 4.890 2.368 12.821 0.2765 0.2295 -0.1782 27657TIP3 H139545 4.805 2.371 12.778 0.2736 -0.1592 -0.2108 27657TIP3 H239546 4.870 2.356 12.914 0.2961 -0.0517 -0.2087 27658TIP3 OH239547 7.116 11.582 4.498 0.0756 0.2925 0.1387 27658TIP3 H139548 7.132 11.500 4.544 0.9942 0.6365 0.4513 27658TIP3 H239549 7.150 11.568 4.410 1.2689 0.6986 0.5194 27659TIP3 OH239550 1.496 11.525 1.372 0.7798 -0.5954 0.2750 27659TIP3 H139551 1.508 11.516 1.467 0.3805 0.4848 0.4363 27659TIP3 H239552 1.503 11.619 1.356 -1.1840 -0.5388 -0.4901 27660TIP3 OH239553 7.144 6.660 9.547 0.2011 0.3194 -0.5758 27660TIP3 H139554 7.049 6.667 9.549 -0.0033 -1.7627 0.8361 27660TIP3 H239555 7.161 6.566 9.547 2.1999 0.4814 2.9594 27661TIP3 OH239556 1.348 2.979 1.295 -0.0602 -0.3195 0.6855 27661TIP3 H139557 1.406 3.001 1.222 -0.0112 1.0572 1.1078 27661TIP3 H239558 1.343 2.883 1.294 -0.3130 -0.3286 -1.3095 27662TIP3 OH239559 0.402 3.516 0.146 -0.1411 0.2794 0.0904 27662TIP3 H139560 0.318 3.561 0.158 0.4236 1.3115 0.2430 27662TIP3 H239561 0.466 3.586 0.138 0.4715 -0.4503 -1.9444 27663TIP3 OH239562 10.535 6.782 3.277 -0.1941 -0.0500 -0.0917 27663TIP3 H139563 10.481 6.771 3.199 -0.1863 0.0982 -0.1174 27663TIP3 H239564 10.557 6.875 3.279 0.4763 -0.1965 -0.3570 27664TIP3 OH239565 8.220 2.042 1.490 -0.2415 0.3513 -0.0497 27664TIP3 H139566 8.214 2.037 1.395 0.0164 -1.8245 -0.0130 27664TIP3 H239567 8.276 2.118 1.507 1.7189 -0.6098 -1.7586 27665TIP3 OH239568 5.615 5.191 3.727 0.1804 -0.5507 -0.4434 27665TIP3 H139569 5.531 5.231 3.704 0.6727 -0.6362 -2.6012 27665TIP3 H239570 5.628 5.122 3.662 2.0554 -0.3299 -0.3781 27666TIP3 OH239571 6.168 2.552 12.559 -0.8191 -0.2318 0.2759 27666TIP3 H139572 6.225 2.602 12.499 -0.0212 -1.5247 -0.0831 27666TIP3 H239573 6.202 2.463 12.555 -2.2236 -0.8163 0.8945 27667TIP3 OH239574 3.234 4.715 3.646 -0.3601 -0.2759 -0.3166 27667TIP3 H139575 3.196 4.792 3.687 -0.5293 -0.6289 0.2054 27667TIP3 H239576 3.300 4.749 3.586 -1.3986 0.3301 -1.1284 27668TIP3 OH239577 3.927 7.420 1.143 -0.0449 -0.0810 -0.2311 27668TIP3 H139578 3.926 7.513 1.163 -0.8332 0.0900 -0.9794 27668TIP3 H239579 3.879 7.413 1.060 0.0657 -1.1375 -0.2194 27669TIP3 OH239580 7.506 3.012 0.281 -0.1377 0.2568 -0.4413 27669TIP3 H139581 7.550 3.044 0.202 -0.0891 -0.2663 -0.6268 27669TIP3 H239582 7.569 2.952 0.321 -0.5007 -0.1367 -0.4572 27670TIP3 OH239583 11.257 3.233 12.626 -0.5520 -0.7358 0.4283 27670TIP3 H139584 11.187 3.181 12.587 0.5816 -1.4641 -0.7120 27670TIP3 H239585 11.332 3.174 12.630 0.2576 0.2770 0.8201 27671TIP3 OH239586 2.099 4.532 2.000 -0.2136 0.0451 0.3266 27671TIP3 H139587 2.135 4.482 1.926 -0.1939 0.7966 -0.1770 27671TIP3 H239588 2.107 4.623 1.973 0.7081 0.3833 1.6846 27672TIP3 OH239589 4.296 1.302 3.102 -0.2830 -0.0686 0.7568 27672TIP3 H139590 4.224 1.311 3.165 -2.1579 -0.9278 -1.1398 27672TIP3 H239591 4.298 1.208 3.081 0.3391 0.1795 -0.3987 27673TIP3 OH239592 9.510 5.199 8.789 0.3186 -0.1775 0.3163 27673TIP3 H139593 9.592 5.211 8.741 -0.1441 0.0108 -0.4432 27673TIP3 H239594 9.524 5.118 8.839 0.3590 -1.1374 -1.1630 27674TIP3 OH239595 9.825 10.424 1.531 -0.1267 -0.2048 -0.1643 27674TIP3 H139596 9.912 10.386 1.523 -0.6645 -1.5681 0.0695 27674TIP3 H239597 9.836 10.516 1.507 1.4932 -0.1869 0.5423 27675TIP3 OH239598 11.313 0.729 7.755 -0.5424 -0.2337 -0.3372 27675TIP3 H139599 11.354 0.730 7.842 0.0163 -0.8536 -0.5893 27675TIP3 H239600 11.256 0.653 7.756 -1.8885 0.7477 0.0876 27676TIP3 OH239601 6.333 2.611 8.867 -0.6222 0.2258 0.4092 27676TIP3 H139602 6.264 2.594 8.931 -0.7176 -0.7238 0.0704 27676TIP3 H239603 6.372 2.694 8.895 -1.7885 0.6908 0.7002 27677TIP3 OH239604 3.179 0.499 0.473 0.4521 0.4297 -0.1099 27677TIP3 H139605 3.102 0.473 0.525 1.9425 -1.0444 1.5057 27677TIP3 H239606 3.176 0.442 0.397 -0.5388 1.0372 -0.5495 27678TIP3 OH239607 3.917 11.077 9.256 -0.0819 0.2114 0.2728 27678TIP3 H139608 3.877 11.069 9.169 0.7302 0.8804 -0.1909 27678TIP3 H239609 3.930 10.987 9.285 1.9293 -0.1423 -1.4332 27679TIP3 OH239610 3.678 8.666 8.846 -0.1565 0.3916 -0.5090 27679TIP3 H139611 3.730 8.683 8.768 -0.6811 0.1552 -0.9167 27679TIP3 H239612 3.742 8.638 8.912 0.1349 -0.8634 -1.2861 27680TIP3 OH239613 3.739 9.497 9.463 0.1893 -0.3753 -0.4218 27680TIP3 H139614 3.811 9.468 9.407 -1.8998 -2.2891 -2.3647 27680TIP3 H239615 3.764 9.585 9.491 3.3502 -1.0344 -0.7440 27681TIP3 OH239616 6.765 8.696 1.505 0.2218 -0.3182 -0.5776 27681TIP3 H139617 6.782 8.611 1.465 -1.2703 -0.5245 -0.8179 27681TIP3 H239618 6.754 8.677 1.598 -2.0933 -0.7457 -0.8718 27682TIP3 OH239619 4.274 10.513 8.978 0.0022 -0.3230 -0.3688 27682TIP3 H139620 4.211 10.528 8.908 -2.4528 -0.7411 1.6357 27682TIP3 H239621 4.314 10.429 8.956 -1.5273 -0.9915 -0.7336 27683TIP3 OH239622 10.171 7.187 3.616 -0.4435 -0.2788 0.4774 27683TIP3 H139623 10.141 7.272 3.585 -1.3891 -0.8124 -0.1453 27683TIP3 H239624 10.108 7.162 3.684 0.5053 0.0210 1.5048 27684TIP3 OH239625 10.091 7.480 3.538 -1.0070 0.1855 -0.4548 27684TIP3 H139626 10.068 7.528 3.618 -1.2803 0.4465 -0.6908 27684TIP3 H239627 10.094 7.547 3.470 0.1772 0.1144 -0.4845 27685TIP3 OH239628 5.809 10.620 1.037 0.2847 -0.0712 0.0815 27685TIP3 H139629 5.804 10.668 1.119 0.5341 0.8958 -0.4589 27685TIP3 H239630 5.743 10.551 1.045 0.3808 -0.0501 1.1280 27686TIP3 OH239631 3.791 2.074 12.620 -0.3246 0.1999 0.3895 27686TIP3 H139632 3.775 2.125 12.540 -0.9449 0.9281 0.9528 27686TIP3 H239633 3.706 2.034 12.640 0.3986 -1.9998 -0.6428 27687TIP3 OH239634 9.526 7.644 12.710 0.6388 0.0796 0.2866 27687TIP3 H139635 9.566 7.589 12.642 -1.0414 1.9408 -2.3814 27687TIP3 H239636 9.598 7.698 12.742 1.6404 -1.4078 0.6901 27688TIP3 OH239637 4.714 6.867 11.927 -0.6565 0.4328 -0.6709 27688TIP3 H139638 4.636 6.886 11.979 0.0176 0.9038 0.2124 27688TIP3 H239639 4.746 6.953 11.899 1.0287 0.5007 1.2511 27689TIP3 OH239640 11.605 11.430 0.309 -0.8180 0.3877 0.2591 27689TIP3 H139641 11.589 11.517 0.272 1.1640 1.6797 2.2390 27689TIP3 H239642 11.610 11.373 0.233 -0.5050 2.2825 -1.2245 27690TIP3 OH239643 0.281 6.867 12.760 0.2586 0.8674 1.1171 27690TIP3 H139644 0.217 6.803 12.790 0.4096 0.7795 1.2511 27690TIP3 H239645 0.234 6.921 12.697 0.0998 0.6967 1.0913 27691TIP3 OH239646 11.622 6.156 12.197 0.0599 0.0477 -0.1054 27691TIP3 H139647 11.618 6.166 12.102 -1.1335 -0.2144 -0.0976 27691TIP3 H239648 11.613 6.062 12.211 0.6088 0.0449 0.2630 27692TIP3 OH239649 7.621 10.778 1.490 -0.2925 -0.1958 -0.3258 27692TIP3 H139650 7.611 10.824 1.407 -0.3998 -0.2421 -0.3393 27692TIP3 H239651 7.552 10.711 1.489 0.3580 -0.8667 -0.6465 27693TIP3 OH239652 8.449 11.321 2.108 0.7161 -0.6824 -0.2122 27693TIP3 H139653 8.479 11.402 2.149 -1.2737 0.2234 -0.4601 27693TIP3 H239654 8.404 11.274 2.178 1.5927 -1.4537 -0.1500 27694TIP3 OH239655 2.442 10.169 11.628 0.2394 0.0109 -0.5330 27694TIP3 H139656 2.535 10.168 11.604 0.3834 -1.1880 -0.0017 27694TIP3 H239657 2.441 10.189 11.721 0.1984 -2.8595 0.1724 27695TIP3 OH239658 7.028 5.831 2.987 -0.4186 0.2596 -0.0570 27695TIP3 H139659 7.079 5.797 3.061 0.3228 0.8094 -0.3029 27695TIP3 H239660 6.948 5.779 2.988 0.7769 -1.6992 -0.5715 27696TIP3 OH239661 0.519 4.501 10.627 -0.0453 0.2658 0.4892 27696TIP3 H139662 0.491 4.455 10.547 -0.6349 0.5674 0.5164 27696TIP3 H239663 0.447 4.562 10.645 -0.4115 -0.5496 1.8643 27697TIP3 OH239664 9.481 9.839 2.104 0.1655 0.1953 0.1478 27697TIP3 H139665 9.543 9.902 2.067 -0.1451 0.9016 0.8047 27697TIP3 H239666 9.430 9.810 2.029 0.8492 0.1114 -0.2949 27698TIP3 OH239667 2.293 11.162 4.831 -0.3422 -0.2246 0.1352 27698TIP3 H139668 2.198 11.164 4.831 -0.3420 -0.1776 -0.0290 27698TIP3 H239669 2.316 11.069 4.837 -0.4018 -0.2809 -0.4654 27699TIP3 OH239670 4.127 1.416 3.869 -0.7991 -0.9137 0.5406 27699TIP3 H139671 4.216 1.407 3.905 -0.2923 0.1868 -0.3773 27699TIP3 H239672 4.110 1.510 3.870 -1.8769 -1.1018 0.5017 27700TIP3 OH239673 6.469 2.845 2.439 -0.0286 0.3986 -0.1045 27700TIP3 H139674 6.405 2.872 2.373 0.7279 -0.9893 -1.4650 27700TIP3 H239675 6.551 2.885 2.411 0.0896 0.6599 0.5975 27701TIP3 OH239676 3.108 5.111 1.895 0.2029 -0.5785 -0.5028 27701TIP3 H139677 3.150 5.196 1.884 -0.5784 0.3065 2.3564 27701TIP3 H239678 3.018 5.124 1.867 -0.3307 0.0750 1.3413 27702TIP3 OH239679 11.523 10.729 1.673 -0.5119 -0.6244 0.0445 27702TIP3 H139680 11.495 10.752 1.584 -0.3671 0.5546 0.2820 27702TIP3 H239681 11.610 10.767 1.681 -1.4928 1.5754 1.5144 27703TIP3 OH239682 2.171 11.385 12.221 0.2315 -0.1734 0.7067 27703TIP3 H139683 2.084 11.379 12.183 -0.3206 -0.5102 1.9519 27703TIP3 H239684 2.230 11.398 12.147 -0.9529 0.8077 -0.0866 27704TIP3 OH239685 0.378 4.551 3.282 0.4168 0.7150 0.3116 27704TIP3 H139686 0.356 4.488 3.215 2.3054 0.3282 -0.0094 27704TIP3 H239687 0.375 4.636 3.238 2.2891 0.4088 -0.5087 27705TIP3 OH239688 9.077 11.548 10.455 -0.0365 -0.1937 -0.3952 27705TIP3 H139689 9.057 11.464 10.496 0.5518 -1.5808 -2.7735 27705TIP3 H239690 9.051 11.537 10.364 -0.9556 2.6117 -0.5676 27706TIP3 OH239691 8.443 7.538 3.968 -0.3452 -0.3155 -0.1812 27706TIP3 H139692 8.464 7.463 4.023 -0.7336 -0.1962 0.1286 27706TIP3 H239693 8.438 7.612 4.028 1.4661 0.2481 -0.6457 27707TIP3 OH239694 1.459 2.941 0.002 -0.1015 0.2039 0.3793 27707TIP3 H139695 1.366 2.959 0.015 -0.5657 -1.3262 -0.5417 27707TIP3 H239696 1.480 2.877 0.071 -0.0537 -0.3480 -0.1341 27708TIP3 OH239697 10.516 2.695 0.954 -0.7958 -0.1790 0.0839 27708TIP3 H139698 10.424 2.716 0.938 -0.6455 -0.8223 -1.9082 27708TIP3 H239699 10.515 2.605 0.987 -0.8979 -0.0568 0.4167 27709TIP3 OH239700 3.505 4.429 0.370 0.3001 0.4532 -0.0133 27709TIP3 H139701 3.410 4.418 0.372 0.3637 -0.0043 0.6056 27709TIP3 H239702 3.526 4.439 0.277 -0.5193 2.0799 -0.0655 27710TIP3 OH239703 8.381 5.948 1.327 0.0515 -0.6422 0.0898 27710TIP3 H139704 8.393 5.895 1.406 -2.1628 -2.5653 -0.7485 27710TIP3 H239705 8.420 5.895 1.257 -2.3234 -1.3252 -0.7926 27711TIP3 OH239706 11.371 9.922 10.710 0.6476 -0.1484 -0.5742 27711TIP3 H139707 11.411 9.862 10.773 2.2013 -0.3480 -1.6917 27711TIP3 H239708 11.436 9.991 10.698 -0.7303 1.3112 -0.0048 27712TIP3 OH239709 10.910 2.598 9.672 -0.1373 -0.4117 0.1355 27712TIP3 H139710 10.990 2.632 9.712 -0.2410 -0.8899 0.7545 27712TIP3 H239711 10.841 2.657 9.702 0.2592 1.4569 -2.2727 27713TIP3 OH239712 8.812 2.258 1.522 0.3506 0.0689 0.5702 27713TIP3 H139713 8.770 2.242 1.606 -0.8921 1.4740 0.2573 27713TIP3 H239714 8.777 2.190 1.464 -2.2247 1.6267 0.1158 27714TIP3 OH239715 8.140 11.092 9.400 -0.3144 -0.2966 -0.4073 27714TIP3 H139716 8.087 11.168 9.376 0.5333 0.9826 1.5539 27714TIP3 H239717 8.218 11.099 9.344 0.5509 1.3062 0.9089 27715TIP3 OH239718 0.557 6.848 12.793 0.2314 0.2618 -0.0453 27715TIP3 H139719 0.467 6.861 12.823 0.4835 -1.1131 1.4732 27715TIP3 H239720 0.549 6.806 12.708 -0.5272 2.3879 -1.0897 27716TIP3 OH239721 2.638 2.252 4.324 0.0322 0.2529 0.2252 27716TIP3 H139722 2.655 2.158 4.317 -1.0883 0.1654 -2.4364 27716TIP3 H239723 2.724 2.291 4.338 1.4190 -0.8442 -3.7997 27717TIP3 OH239724 -0.021 10.667 11.492 -0.1289 0.1812 -0.0121 27717TIP3 H139725 0.075 10.675 11.485 -0.1041 1.2647 1.0681 27717TIP3 H239726 -0.053 10.756 11.476 -1.0566 -0.3662 -1.3841 27718TIP3 OH239727 1.982 3.738 11.923 -0.0943 0.6930 0.7015 27718TIP3 H139728 2.074 3.727 11.896 -0.5162 -0.4630 -0.3899 27718TIP3 H239729 1.940 3.780 11.847 -0.6823 0.2230 0.7611 27719TIP3 OH239730 3.566 8.254 1.246 0.5397 -0.1099 -0.2884 27719TIP3 H139731 3.502 8.229 1.312 1.3155 -2.6672 -0.4062 27719TIP3 H239732 3.521 8.244 1.162 -0.3638 2.8869 -0.2594 27720TIP3 OH239733 10.385 11.780 0.096 -0.1226 0.0806 0.2867 27720TIP3 H139734 10.392 11.699 0.147 0.9302 -1.0433 -1.5490 27720TIP3 H239735 10.433 11.844 0.148 1.9683 -1.3240 0.2170 27721TIP3 OH239736 4.938 9.342 10.097 0.3142 -0.5296 0.0602 27721TIP3 H139737 4.958 9.249 10.102 -0.8461 -0.7441 0.8841 27721TIP3 H239738 4.994 9.383 10.163 -0.5920 -0.9002 1.0791 27722TIP3 OH239739 1.386 3.972 10.050 0.0442 0.5943 0.0557 27722TIP3 H139740 1.325 3.978 9.976 -1.2799 0.0569 1.0509 27722TIP3 H239741 1.424 4.059 10.057 0.3111 0.6109 -1.3397 27723TIP3 OH239742 7.507 6.706 0.240 -0.1490 -0.2330 0.7397 27723TIP3 H139743 7.503 6.801 0.233 -0.2349 -0.3297 -0.7526 27723TIP3 H239744 7.416 6.677 0.233 0.0961 -0.6155 -2.9774 27724TIP3 OH239745 6.006 4.230 2.994 -0.3206 -0.0569 -0.0150 27724TIP3 H139746 5.929 4.204 3.044 0.0621 0.5687 0.9408 27724TIP3 H239747 6.076 4.234 3.059 0.1501 1.0029 -0.5715 27725TIP3 OH239748 8.335 3.172 2.594 -0.4308 0.8371 0.3527 27725TIP3 H139749 8.247 3.184 2.561 0.3172 2.1407 -1.2982 27725TIP3 H239750 8.338 3.226 2.674 -1.6505 -0.7477 1.5240 27726TIP3 OH239751 0.191 4.566 8.968 -0.3734 -0.5189 0.4047 27726TIP3 H139752 0.197 4.558 8.873 0.3990 -2.0267 0.5495 27726TIP3 H239753 0.252 4.637 8.990 -2.5512 1.7512 -0.4084 27727TIP3 OH239754 10.155 1.991 0.757 -0.3774 0.1200 0.9384 27727TIP3 H139755 10.207 2.042 0.696 1.1026 -0.1571 1.9073 27727TIP3 H239756 10.102 1.933 0.702 1.0173 -0.2324 -0.0938 27728TIP3 OH239757 10.144 2.101 3.336 0.1930 0.3608 -0.2915 27728TIP3 H139758 10.057 2.138 3.317 -0.1417 -0.7177 -0.9606 27728TIP3 H239759 10.204 2.156 3.285 -0.1134 0.9561 -0.0294 27729TIP3 OH239760 1.074 5.264 3.129 -0.4943 -0.6949 0.0734 27729TIP3 H139761 1.126 5.344 3.121 -0.6894 -0.5035 0.6938 27729TIP3 H239762 1.138 5.195 3.146 -0.2531 -0.8013 -1.1264 27730TIP3 OH239763 6.766 2.556 4.998 0.7755 0.5741 0.5707 27730TIP3 H139764 6.860 2.560 4.982 0.7319 0.0031 0.1480 27730TIP3 H239765 6.734 2.644 4.980 1.0653 0.4986 -0.3469 27731TIP3 OH239766 0.443 11.408 9.360 -0.0546 0.2239 -0.1039 27731TIP3 H139767 0.356 11.431 9.393 0.5040 -0.7487 2.3216 27731TIP3 H239768 0.427 11.341 9.294 -1.2055 1.3118 -0.9741 27732TIP3 OH239769 1.465 3.188 0.103 -0.0967 0.5893 -0.1840 27732TIP3 H139770 1.377 3.153 0.097 -0.0050 0.5401 -1.5944 27732TIP3 H239771 1.519 3.129 0.050 0.5367 1.3451 -0.4104 27733TIP3 OH239772 8.224 6.305 3.455 0.1193 -0.1287 -0.2536 27733TIP3 H139773 8.212 6.368 3.526 1.6670 -1.9922 1.7932 27733TIP3 H239774 8.193 6.351 3.377 0.9125 3.0658 1.1303 27734TIP3 OH239775 6.099 9.692 4.029 0.8110 -0.5111 0.1721 27734TIP3 H139776 6.113 9.597 4.035 2.2928 -0.3940 -0.9214 27734TIP3 H239777 6.005 9.701 4.017 0.4784 -1.7678 1.4480 27735TIP3 OH239778 6.549 1.826 11.027 -0.7130 0.3490 0.2605 27735TIP3 H139779 6.484 1.793 10.964 -0.2017 1.1178 -0.7025 27735TIP3 H239780 6.633 1.810 10.984 -0.3889 1.5217 0.4192 27736TIP3 OH239781 3.218 1.126 9.188 0.2152 0.0574 -0.4294 27736TIP3 H139782 3.259 1.166 9.112 -1.2349 0.8926 -0.8084 27736TIP3 H239783 3.265 1.044 9.201 2.7963 1.4878 -0.0851 27737TIP3 OH239784 2.990 4.931 10.247 -0.5930 0.3745 0.2098 27737TIP3 H139785 2.897 4.938 10.223 -0.2383 0.1864 -1.3036 27737TIP3 H239786 3.026 4.868 10.185 0.8937 1.6896 -0.3298 27738TIP3 OH239787 5.017 9.490 0.058 -0.3855 0.2981 0.1068 27738TIP3 H139788 5.005 9.456 0.147 -0.3236 -1.9721 -0.6912 27738TIP3 H239789 5.046 9.414 0.007 1.6209 1.9852 -1.4438 27739TIP3 OH239790 2.597 4.866 5.335 -0.5044 0.1340 0.3807 27739TIP3 H139791 2.638 4.919 5.266 -0.8554 -0.1121 -0.0211 27739TIP3 H239792 2.659 4.870 5.408 0.0315 0.1355 -0.0631 27740TIP3 OH239793 3.148 9.777 9.309 -0.4395 -0.0340 -0.1163 27740TIP3 H139794 3.186 9.849 9.359 -0.5885 1.2966 -1.8000 27740TIP3 H239795 3.104 9.820 9.235 -0.6125 -1.8490 -1.1334 27741TIP3 OH239796 9.934 11.006 8.408 -0.4573 -0.1974 -0.0869 27741TIP3 H139797 9.993 11.074 8.440 -1.8467 1.0388 -0.0298 27741TIP3 H239798 9.967 10.925 8.446 1.2446 0.4328 -0.1566 27742TIP3 OH239799 9.485 0.483 2.828 -0.0133 0.4201 -0.1118 27742TIP3 H139800 9.456 0.544 2.760 0.1592 0.2742 -0.3167 27742TIP3 H239801 9.463 0.527 2.911 -1.0109 0.2241 -0.2602 27743TIP3 OH239802 1.988 5.566 10.801 0.5159 0.0046 -0.0739 27743TIP3 H139803 1.990 5.514 10.721 1.8937 -0.3443 0.1619 27743TIP3 H239804 1.959 5.652 10.773 -1.3713 -0.7377 -0.5424 27744TIP3 OH239805 6.654 -0.000 11.688 0.6658 -0.3104 0.2855 27744TIP3 H139806 6.636 0.094 11.693 0.2572 -0.3746 0.1169 27744TIP3 H239807 6.716 -0.017 11.758 1.8742 0.3451 -0.5961 27745TIP3 OH239808 0.556 8.096 12.390 -0.8372 -0.0269 0.5265 27745TIP3 H139809 0.556 8.002 12.378 0.9974 0.2227 -2.5491 27745TIP3 H239810 0.509 8.130 12.314 -0.0535 1.5904 0.7253 27746TIP3 OH239811 4.882 2.299 2.434 0.0945 -0.1960 0.6977 27746TIP3 H139812 4.938 2.294 2.512 -0.7410 -1.5659 1.2385 27746TIP3 H239813 4.925 2.244 2.370 0.3965 0.3539 0.4159 27747TIP3 OH239814 6.965 4.198 3.820 0.9037 0.3637 0.2212 27747TIP3 H139815 6.889 4.140 3.818 0.2949 1.1381 -0.8786 27747TIP3 H239816 6.989 4.209 3.728 1.2250 1.5390 0.4180 27748TIP3 OH239817 0.473 2.437 12.368 0.1734 -0.3528 -0.2457 27748TIP3 H139818 0.534 2.434 12.443 -0.7238 0.5912 0.5534 27748TIP3 H239819 0.497 2.361 12.315 0.6262 -1.2379 1.1642 27749TIP3 OH239820 0.283 8.955 1.116 0.5357 -0.2577 0.5196 27749TIP3 H139821 0.350 8.942 1.050 0.9127 0.6862 0.6956 27749TIP3 H239822 0.284 9.050 1.133 -0.4549 -0.3069 0.9240 27750TIP3 OH239823 10.182 9.038 4.475 0.2284 -0.1411 -0.0737 27750TIP3 H139824 10.111 9.020 4.536 -0.3124 0.5849 -0.4764 27750TIP3 H239825 10.167 9.128 4.446 -0.4811 -0.9482 -2.4886 27751TIP3 OH239826 3.350 11.483 2.439 -0.8095 0.1098 0.4778 27751TIP3 H139827 3.389 11.413 2.386 0.3591 1.4317 -0.5025 27751TIP3 H239828 3.341 11.445 2.527 0.3801 -1.0716 0.1177 27752TIP3 OH239829 11.635 9.630 1.385 0.2080 0.6133 -0.8771 27752TIP3 H139830 11.712 9.574 1.373 -0.9792 -1.8981 1.9497 27752TIP3 H239831 11.613 9.660 1.297 3.5004 0.2444 -1.9714 27753TIP3 OH239832 3.329 11.330 12.709 -0.4496 -0.1462 -0.4513 27753TIP3 H139833 3.421 11.339 12.732 -0.0919 -0.5038 -1.6632 27753TIP3 H239834 3.308 11.411 12.662 -0.2844 -0.7736 -1.6275 27754TIP3 OH239835 5.717 7.911 2.048 -0.3856 -0.1282 -0.8241 27754TIP3 H139836 5.628 7.934 2.073 -0.6838 0.4916 -2.3854 27754TIP3 H239837 5.717 7.910 1.952 1.0097 -1.2164 -0.8640 27755TIP3 OH239838 5.490 10.517 2.816 0.8486 0.0424 -0.0802 27755TIP3 H139839 5.433 10.489 2.888 -0.0045 -1.3122 -1.2257 27755TIP3 H239840 5.473 10.611 2.807 -2.0607 -0.4741 -1.0418 27756TIP3 OH239841 1.802 6.726 8.802 0.4968 0.0137 0.6356 27756TIP3 H139842 1.792 6.773 8.885 0.2199 -1.0651 1.2254 27756TIP3 H239843 1.742 6.652 8.808 1.4306 -0.8235 0.0270 27757TIP3 OH239844 10.315 3.821 1.924 0.8538 -0.3765 0.1648 27757TIP3 H139845 10.236 3.806 1.977 -1.7163 1.7936 -2.6773 27757TIP3 H239846 10.351 3.904 1.957 1.0952 -0.6183 0.5132 27758TIP3 OH239847 4.350 11.488 11.963 -0.0643 0.4945 0.1141 27758TIP3 H139848 4.400 11.521 12.038 2.4665 -0.7486 -0.8973 27758TIP3 H239849 4.338 11.395 11.982 1.1649 0.0226 -1.2506 27759TIP3 OH239850 8.856 10.016 12.550 0.2860 0.1303 0.0738 27759TIP3 H139851 8.834 10.094 12.600 1.5793 0.2463 0.5143 27759TIP3 H239852 8.791 9.951 12.576 -0.0299 0.6860 0.6822 27760TIP3 OH239853 3.984 0.971 11.410 -0.3393 -0.5652 0.5425 27760TIP3 H139854 3.909 0.930 11.454 -1.1386 -0.8874 -1.0416 27760TIP3 H239855 3.998 1.052 11.459 -1.6193 -0.5841 0.9940 27761TIP3 OH239856 10.588 11.307 3.197 -0.2250 -0.5637 -0.2223 27761TIP3 H139857 10.616 11.293 3.288 -1.5872 1.5568 0.6212 27761TIP3 H239858 10.494 11.290 3.199 -0.6899 1.6492 -0.6425 27762TIP3 OH239859 0.948 7.732 8.938 0.5450 0.5860 0.4034 27762TIP3 H139860 0.869 7.678 8.940 0.2107 0.9629 -1.2175 27762TIP3 H239861 1.015 7.678 8.979 -0.4642 0.1149 1.4645 27763TIP3 OH239862 7.435 10.595 1.473 -0.1321 0.4823 0.3532 27763TIP3 H139863 7.430 10.551 1.558 1.6611 0.3100 0.4001 27763TIP3 H239864 7.373 10.546 1.418 -0.2393 -0.3334 1.1573 27764TIP3 OH239865 8.626 9.614 3.665 0.0686 0.4126 0.3462 27764TIP3 H139866 8.543 9.630 3.619 -0.6420 -0.3837 1.3224 27764TIP3 H239867 8.684 9.579 3.597 -0.5508 0.4929 -0.2395 27765TIP3 OH239868 0.349 3.704 10.645 0.0876 -0.6374 0.1396 27765TIP3 H139869 0.259 3.673 10.633 -0.3776 -1.2047 3.9515 27765TIP3 H239870 0.380 3.659 10.724 3.0634 1.0020 0.0489 27766TIP3 OH239871 2.966 2.904 0.214 0.5220 -0.0086 -0.1979 27766TIP3 H139872 2.901 2.925 0.146 1.3525 -0.5430 -1.1884 27766TIP3 H239873 2.923 2.837 0.268 -0.3401 0.7794 0.1280 27767TIP3 OH239874 2.878 7.873 2.493 0.1228 -1.0656 0.1665 27767TIP3 H139875 2.846 7.916 2.414 2.0700 0.9234 0.3858 27767TIP3 H239876 2.955 7.923 2.519 0.8370 -2.9987 2.1061 27768TIP3 OH239877 1.768 1.539 0.539 -0.0260 -0.4476 0.2961 27768TIP3 H139878 1.716 1.607 0.581 0.7191 -0.1019 0.6949 27768TIP3 H239879 1.794 1.577 0.455 -0.0255 -0.4350 0.3019 27769TIP3 OH239880 2.741 6.963 2.013 -0.0242 -0.7545 -0.6935 27769TIP3 H139881 2.713 6.962 1.922 -0.1463 1.5555 -0.7215 27769TIP3 H239882 2.763 6.871 2.032 2.5063 -0.9466 -3.7734 27770TIP3 OH239883 4.795 2.733 0.228 0.0278 -0.4566 -0.3943 27770TIP3 H139884 4.851 2.694 0.296 -0.3901 0.3983 0.4653 27770TIP3 H239885 4.711 2.688 0.238 -0.7327 1.1919 1.1908 27771TIP3 OH239886 4.889 1.337 4.339 -0.3469 0.0720 -0.0108 27771TIP3 H139887 4.957 1.336 4.271 -0.8103 1.0296 -0.5152 27771TIP3 H239888 4.917 1.405 4.400 -0.1344 -0.5151 0.5557 27772TIP3 OH239889 7.959 7.412 12.821 -0.5434 0.6370 -0.0339 27772TIP3 H139890 7.865 7.394 12.816 -0.6975 0.9004 1.3237 27772TIP3 H239891 7.999 7.350 12.761 -1.5146 -0.2052 0.1679 27773TIP3 OH239892 4.019 4.581 12.365 -0.0898 0.0316 -0.5874 27773TIP3 H139893 3.977 4.666 12.376 0.2495 -0.1171 3.4471 27773TIP3 H239894 3.947 4.522 12.342 -0.7529 1.0064 -1.0763 27774TIP3 OH239895 9.090 8.069 12.030 0.2636 0.4085 0.3013 27774TIP3 H139896 9.063 8.160 12.048 0.5088 0.5405 0.0087 27774TIP3 H239897 9.173 8.060 12.075 0.0671 0.2140 0.6297 27775TIP3 OH239898 4.603 8.856 1.885 0.0819 0.4212 0.2725 27775TIP3 H139899 4.544 8.895 1.820 -0.3977 -1.7693 -0.6817 27775TIP3 H239900 4.620 8.768 1.852 1.8272 0.0994 1.8844 27776TIP3 OH239901 5.356 3.863 10.956 0.2366 -0.0294 -0.2195 27776TIP3 H139902 5.332 3.771 10.958 -0.9911 0.2750 1.6270 27776TIP3 H239903 5.427 3.868 10.891 1.2054 -2.4603 0.5316 27777TIP3 OH239904 4.305 9.590 9.225 0.3479 -0.3433 0.7279 27777TIP3 H139905 4.385 9.541 9.244 -0.3576 -1.4321 0.9815 27777TIP3 H239906 4.276 9.557 9.140 -0.6484 -1.1042 1.3333 27778TIP3 OH239907 7.699 0.870 9.209 -0.8908 0.8832 0.2526 27778TIP3 H139908 7.784 0.909 9.232 -0.8805 1.6398 -0.9453 27778TIP3 H239909 7.635 0.924 9.255 -0.7230 -2.2069 4.7313 27779TIP3 OH239910 10.250 2.464 1.358 -0.4583 0.2536 0.5005 27779TIP3 H139911 10.163 2.497 1.382 -1.3372 -1.6750 0.1920 27779TIP3 H239912 10.235 2.414 1.278 0.7077 -1.0774 1.0672 27780TIP3 OH239913 5.294 7.128 3.186 -0.2520 -0.1683 0.5308 27780TIP3 H139914 5.305 7.055 3.247 -1.2953 -0.7973 -0.0109 27780TIP3 H239915 5.270 7.202 3.241 -0.7274 -0.6216 0.9429 27781TIP3 OH239916 0.313 9.009 9.955 0.3455 -0.1600 -0.3766 27781TIP3 H139917 0.286 9.079 9.895 -1.0559 -1.1108 -0.8988 27781TIP3 H239918 0.232 8.965 9.980 0.9925 -0.3768 1.5268 27782TIP3 OH239919 7.954 9.373 9.460 -0.0421 -0.2691 0.4762 27782TIP3 H139920 7.900 9.362 9.539 0.6818 -0.8433 0.9132 27782TIP3 H239921 7.975 9.283 9.433 1.8450 -0.0886 1.1576 27783TIP3 OH239922 8.951 10.639 11.371 -0.2627 0.1452 0.7262 27783TIP3 H139923 8.861 10.670 11.365 0.8721 3.7251 -1.9094 27783TIP3 H239924 8.987 10.687 11.446 0.0955 0.9191 0.0747 27784TIP3 OH239925 5.700 10.900 9.710 0.5273 0.3513 0.7589 27784TIP3 H139926 5.634 10.836 9.738 0.0961 0.9775 1.1905 27784TIP3 H239927 5.650 10.968 9.665 0.8262 0.9936 1.3746 27785TIP3 OH239928 4.702 9.703 3.179 -0.0250 0.2274 0.2891 27785TIP3 H139929 4.797 9.696 3.175 -0.0185 0.5947 -0.4635 27785TIP3 H239930 4.680 9.689 3.271 0.7805 0.4665 0.5225 27786TIP3 OH239931 4.911 11.058 3.926 0.7672 0.4322 -0.6248 27786TIP3 H139932 4.862 11.118 3.983 -0.5726 -0.3005 -0.9536 27786TIP3 H239933 5.002 11.072 3.948 0.4631 2.3518 -0.4568 27787TIP3 OH239934 3.771 10.215 3.030 0.4246 0.2789 -0.2811 27787TIP3 H139935 3.766 10.191 2.937 -1.6772 1.6470 -0.5906 27787TIP3 H239936 3.809 10.302 3.030 1.9868 -0.3581 0.3367 27788TIP3 OH239937 4.076 4.477 0.270 0.2681 0.2068 0.4295 27788TIP3 H139938 4.033 4.562 0.271 1.7954 1.1723 -2.7699 27788TIP3 H239939 4.012 4.418 0.230 0.0724 0.4118 0.4366 27789TIP3 OH239940 4.544 0.837 8.428 -0.2548 -0.0219 -0.1466 27789TIP3 H139941 4.602 0.778 8.476 -0.3503 -0.6093 -0.7272 27789TIP3 H239942 4.496 0.779 8.368 -0.3239 0.6498 -0.7582 27790TIP3 OH239943 7.953 5.107 10.600 -0.1195 0.0130 0.6577 27790TIP3 H139944 7.972 5.090 10.508 -0.6788 -0.7643 0.6750 27790TIP3 H239945 7.940 5.202 10.604 1.4183 0.2707 0.2372 27791TIP3 OH239946 11.766 3.213 0.998 0.4172 -0.4962 0.0977 27791TIP3 H139947 11.813 3.147 0.946 0.4425 -0.7644 0.4588 27791TIP3 H239948 11.808 3.296 0.974 -0.7587 -0.3643 -1.6880 27792TIP3 OH239949 6.517 11.509 8.906 0.4337 0.2452 -0.1160 27792TIP3 H139950 6.490 11.589 8.863 -3.4461 -0.6576 0.2666 27792TIP3 H239951 6.553 11.454 8.836 -1.6263 0.4637 -1.4153 27793TIP3 OH239952 6.385 3.388 8.861 -0.1304 0.4748 -0.0291 27793TIP3 H139953 6.391 3.440 8.781 0.9198 0.8450 0.2765 27793TIP3 H239954 6.443 3.313 8.846 -2.5669 -1.3497 -0.9653 27794TIP3 OH239955 2.107 10.832 9.303 0.0373 0.0729 0.5832 27794TIP3 H139956 2.131 10.925 9.305 -1.1142 0.4532 -1.1581 27794TIP3 H239957 2.190 10.786 9.301 0.6328 1.0630 1.3058 27795TIP3 OH239958 8.441 2.820 2.859 0.0272 -0.0741 0.3792 27795TIP3 H139959 8.354 2.815 2.899 -0.3616 2.7758 0.1075 27795TIP3 H239960 8.424 2.831 2.765 0.6433 0.8344 0.3596 27796TIP3 OH239961 8.445 3.569 12.651 0.1121 -0.2758 0.4551 27796TIP3 H139962 8.426 3.538 12.563 -0.2157 -1.6789 0.9978 27796TIP3 H239963 8.481 3.657 12.638 0.4676 -0.6197 -1.0951 27797TIP3 OH239964 0.629 4.749 2.668 0.4321 -0.5903 -0.2853 27797TIP3 H139965 0.555 4.721 2.723 0.2694 -1.0890 -0.7537 27797TIP3 H239966 0.706 4.733 2.722 0.3898 -2.5059 -0.7522 27798TIP3 OH239967 5.706 0.916 1.096 0.2812 0.2372 -0.4528 27798TIP3 H139968 5.790 0.886 1.062 1.0174 0.6684 0.9072 27798TIP3 H239969 5.656 0.835 1.112 0.8099 -0.0775 -0.3720 27799TIP3 OH239970 2.558 5.432 11.754 -0.1420 -0.1707 0.4723 27799TIP3 H139971 2.560 5.520 11.790 -0.4926 0.8305 -1.7738 27799TIP3 H239972 2.465 5.408 11.752 -0.6392 1.3644 -3.0378 27800TIP3 OH239973 8.700 10.476 8.687 -0.3149 -0.2493 -0.1868 27800TIP3 H139974 8.789 10.441 8.690 -0.4870 -0.7345 -0.6189 27800TIP3 H239975 8.678 10.493 8.779 0.8897 1.6274 -0.2049 27801TIP3 OH239976 9.293 10.194 0.069 -0.0542 0.1402 0.4658 27801TIP3 H139977 9.377 10.239 0.061 0.7512 -1.4256 -0.3600 27801TIP3 H239978 9.316 10.101 0.075 -1.6112 -0.2049 2.7118 27802TIP3 OH239979 0.689 4.731 1.390 -0.1147 0.2110 -0.2657 27802TIP3 H139980 0.594 4.725 1.401 -0.2730 0.1844 -1.4913 27802TIP3 H239981 0.720 4.641 1.395 -0.1446 0.2230 0.1710 27803TIP3 OH239982 9.954 10.314 10.195 -0.0391 -0.2282 0.1809 27803TIP3 H139983 9.952 10.379 10.125 0.6917 0.6108 0.9274 27803TIP3 H239984 9.870 10.323 10.239 -0.8997 -1.3879 -1.1063 27804TIP3 OH239985 3.615 4.648 10.507 -0.8715 -0.1456 0.2908 27804TIP3 H139986 3.675 4.620 10.576 -1.6904 -1.0715 0.6472 27804TIP3 H239987 3.541 4.686 10.554 -1.2475 -0.4076 -0.0860 27805TIP3 OH239988 10.846 4.981 12.054 0.6229 0.8056 0.2522 27805TIP3 H139989 10.926 5.012 12.011 0.2250 1.1791 -0.2129 27805TIP3 H239990 10.877 4.912 12.113 1.4910 1.9516 1.1758 27806TIP3 OH239991 6.817 10.493 10.028 0.2018 -0.0034 -0.3172 27806TIP3 H139992 6.796 10.578 9.990 0.8098 -0.1253 -0.9446 27806TIP3 H239993 6.815 10.508 10.123 -3.2722 -0.1460 -0.2412 27807TIP3 OH239994 4.643 3.261 2.866 -0.1187 -0.2538 -0.6556 27807TIP3 H139995 4.690 3.184 2.835 0.2565 -0.6131 0.7704 27807TIP3 H239996 4.663 3.328 2.801 2.5198 -0.3471 -0.0474 27808TIP3 OH239997 10.158 0.090 13.017 0.0592 -0.7611 -1.0600 27808TIP3 H139998 10.182 0.008 12.974 1.4401 -1.0262 0.1340 27808TIP3 H239999 10.127 0.064 13.104 -1.9709 -0.1889 -1.5747 27809TIP3 OH240000 2.695 1.995 10.815 0.1709 0.0535 -0.1522 27809TIP3 H140001 2.754 2.010 10.889 -2.4121 1.9615 1.6834 27809TIP3 H240002 2.675 2.082 10.781 -2.8067 -0.3084 0.3938 27810TIP3 OH240003 0.969 9.618 10.894 0.3785 0.2536 0.0177 27810TIP3 H140004 0.884 9.663 10.894 1.0398 1.5885 1.0970 27810TIP3 H240005 0.956 9.542 10.951 -0.4166 -0.2629 -0.8267 27811TIP3 OH240006 1.116 4.023 10.104 -0.2399 0.1666 0.2772 27811TIP3 H140007 1.076 3.957 10.160 0.6242 1.0062 1.9636 27811TIP3 H240008 1.210 4.005 10.108 0.0216 1.5308 0.8802 27812TIP3 OH240009 5.508 2.555 2.825 0.9235 -0.2276 0.0879 27812TIP3 H140010 5.449 2.530 2.896 -0.3218 1.1557 -0.3959 27812TIP3 H240011 5.463 2.527 2.746 1.5865 -0.3967 -0.2345 27813TIP3 OH240012 3.819 7.700 9.615 0.0210 0.2090 -0.6117 27813TIP3 H140013 3.801 7.780 9.664 -0.6924 -0.3384 0.0465 27813TIP3 H240014 3.914 7.697 9.609 0.1354 0.2992 0.7514 27814TIP3 OH240015 7.242 3.191 11.613 0.1925 -0.3154 -0.2548 27814TIP3 H140016 7.286 3.237 11.542 -0.3516 0.2471 -0.2429 27814TIP3 H240017 7.298 3.204 11.689 1.0706 -1.4121 -0.7050 27815TIP3 OH240018 10.848 4.775 3.207 -0.2664 -0.6174 0.3293 27815TIP3 H140019 10.810 4.697 3.249 0.7587 -0.5954 1.3422 27815TIP3 H240020 10.942 4.758 3.205 0.1252 1.0921 1.6869 27816TIP3 OH240021 1.171 6.564 4.855 -0.3627 0.0603 0.0655 27816TIP3 H140022 1.194 6.485 4.904 -0.1503 -0.3129 -0.6139 27816TIP3 H240023 1.116 6.532 4.783 -0.8087 0.6175 0.1559 27817TIP3 OH240024 8.168 3.163 3.008 0.4432 -0.3150 -0.0448 27817TIP3 H140025 8.143 3.250 3.040 2.3673 -0.2716 1.4878 27817TIP3 H240026 8.163 3.171 2.913 2.4323 2.1139 -0.0443 27818TIP3 OH240027 0.191 2.102 1.489 1.0975 0.1539 0.3237 27818TIP3 H140028 0.208 2.008 1.485 -2.8172 -0.7611 1.3970 27818TIP3 H240029 0.222 2.129 1.576 0.6435 -0.5534 0.7121 27819TIP3 OH240030 4.180 0.249 1.670 -0.0287 -0.3234 -0.7313 27819TIP3 H140031 4.114 0.315 1.689 1.9829 1.5627 0.0830 27819TIP3 H240032 4.232 0.242 1.750 2.5407 0.4606 -2.1964 27820TIP3 OH240033 11.509 10.975 0.928 -0.1724 -0.1042 0.2062 27820TIP3 H140034 11.575 11.005 0.865 -1.7724 0.7540 -1.1641 27820TIP3 H240035 11.524 10.881 0.935 0.4398 -0.1245 -1.0206 27821TIP3 OH240036 5.913 0.683 10.278 0.6118 -0.1266 0.2147 27821TIP3 H140037 5.937 0.748 10.344 0.7977 -1.3846 1.4386 27821TIP3 H240038 5.824 0.657 10.301 0.1466 0.4141 -0.8897 27822TIP3 OH240039 2.102 2.870 11.349 -0.1907 0.3772 -0.3661 27822TIP3 H140040 2.191 2.869 11.316 -0.2734 2.8359 -0.7916 27822TIP3 H240041 2.047 2.857 11.272 -0.2422 -0.8626 -0.1424 27823TIP3 OH240042 9.856 11.020 10.110 0.1156 -0.2557 -0.4326 27823TIP3 H140043 9.951 11.024 10.102 0.3761 -2.0774 1.0722 27823TIP3 H240044 9.830 10.948 10.052 -0.6331 1.4796 -2.3697 27824TIP3 OH240045 11.358 1.517 0.152 -0.2746 0.0089 -0.6933 27824TIP3 H140046 11.410 1.527 0.232 0.0799 -0.1854 -0.8938 27824TIP3 H240047 11.268 1.506 0.183 -0.3975 1.6746 -0.3993 27825TIP3 OH240048 11.555 3.353 1.789 0.5947 0.1630 0.5241 27825TIP3 H140049 11.541 3.439 1.750 1.1166 0.5585 1.1733 27825TIP3 H240050 11.497 3.353 1.866 -0.9595 -0.8764 -0.5994 27826TIP3 OH240051 11.423 0.319 12.742 0.5815 0.0859 0.1441 27826TIP3 H140052 11.433 0.382 12.670 0.8717 0.6172 0.6464 27826TIP3 H240053 11.498 0.335 12.798 1.4818 -1.7096 -0.4686 27827TIP3 OH240054 7.329 9.555 12.529 -0.3681 -0.1728 -0.3035 27827TIP3 H140055 7.337 9.614 12.605 -0.8895 0.7371 -0.9371 27827TIP3 H240056 7.419 9.537 12.503 -0.1790 -0.6090 0.6102 27828TIP3 OH240057 0.504 0.930 11.264 -0.2935 -0.2770 0.3343 27828TIP3 H140058 0.470 0.891 11.184 -3.3564 0.8526 0.9410 27828TIP3 H240059 0.536 0.856 11.315 -0.4636 -1.2761 -0.9512 27829TIP3 OH240060 1.426 8.912 2.192 0.0911 -0.4009 0.0273 27829TIP3 H140061 1.497 8.974 2.174 -0.2345 0.3131 1.0993 27829TIP3 H240062 1.422 8.856 2.114 0.3613 0.9524 -0.9930 27830TIP3 OH240063 8.471 1.146 9.190 -0.5733 -0.0325 -0.2584 27830TIP3 H140064 8.481 1.066 9.243 1.9183 -0.8992 -1.8981 27830TIP3 H240065 8.489 1.118 9.101 -0.1313 2.2848 -0.9626 27831TIP3 OH240066 10.151 2.337 12.744 -0.7899 -0.3357 -0.3403 27831TIP3 H140067 10.108 2.261 12.783 -1.1378 0.4019 0.7912 27831TIP3 H240068 10.121 2.411 12.798 -0.5321 0.6140 -1.4560 27832TIP3 OH240069 6.703 4.574 3.929 0.2859 -0.0197 0.1140 27832TIP3 H140070 6.642 4.533 3.866 1.4426 0.4390 -1.3677 27832TIP3 H240071 6.763 4.503 3.953 -1.2106 -0.6772 2.1703 27833TIP3 OH240072 5.125 6.643 10.148 -0.0256 -0.0106 0.2686 27833TIP3 H140073 5.202 6.611 10.195 1.6457 0.8662 -1.7374 27833TIP3 H240074 5.160 6.704 10.082 -2.3856 0.0002 -1.0839 27834TIP3 OH240075 5.319 2.878 5.119 0.2483 -0.2751 0.1869 27834TIP3 H140076 5.386 2.817 5.090 -0.9934 -2.2257 1.2019 27834TIP3 H240077 5.252 2.823 5.161 -1.0492 1.7591 0.9694 27835TIP3 OH240078 3.332 9.563 0.371 -0.0525 0.2500 -0.0044 27835TIP3 H140079 3.325 9.651 0.333 1.3004 0.8611 1.0916 27835TIP3 H240080 3.299 9.573 0.460 3.3381 0.5619 1.3657 27836TIP3 OH240081 5.179 6.746 2.795 0.5979 1.0031 -0.0441 27836TIP3 H140082 5.116 6.709 2.733 0.5793 -0.8505 1.0155 27836TIP3 H240083 5.143 6.832 2.818 0.0582 1.2619 -1.7574 27837TIP3 OH240084 0.671 8.042 1.885 -0.3352 0.0672 0.6422 27837TIP3 H140085 0.662 7.978 1.815 0.7813 -1.2143 1.5938 27837TIP3 H240086 0.754 8.086 1.866 -0.7891 0.7918 0.3336 27838TIP3 OH240087 11.515 1.237 4.215 -0.6648 0.2724 0.5371 27838TIP3 H140088 11.443 1.216 4.273 -2.0068 -1.6299 -1.6448 27838TIP3 H240089 11.594 1.212 4.263 -1.7200 -1.3794 1.4787 27839TIP3 OH240090 3.166 1.392 2.704 -0.2941 -0.0684 -0.2644 27839TIP3 H140091 3.189 1.451 2.776 0.0708 0.1706 -0.5729 27839TIP3 H240092 3.206 1.308 2.728 0.9704 0.3499 -0.8084 27840TIP3 OH240093 2.493 0.427 2.127 0.5198 0.0118 0.2538 27840TIP3 H140094 2.446 0.505 2.094 1.6321 0.5552 -0.0955 27840TIP3 H240095 2.455 0.411 2.213 0.9150 1.5204 0.7334 27841TIP3 OH240096 11.649 6.798 10.033 -0.1740 0.2593 -0.6683 27841TIP3 H140097 11.719 6.810 10.097 -0.3464 0.1805 -0.4630 27841TIP3 H240098 11.685 6.830 9.951 0.0503 0.3582 -0.5309 27842TIP3 OH240099 7.998 6.980 11.512 0.4125 -0.1209 0.4903 27842TIP3 H140100 7.994 6.890 11.544 -1.3102 0.2127 1.3366 27842TIP3 H240101 7.967 6.974 11.422 -0.1158 -0.3382 0.6788 27843TIP3 OH240102 9.795 10.106 12.024 0.2217 -0.1719 0.0656 27843TIP3 H140103 9.828 10.065 12.104 -2.0271 -2.3395 0.0108 27843TIP3 H240104 9.774 10.032 11.966 -4.6406 0.8356 0.1533 27844TIP3 OH240105 4.670 8.805 9.160 -0.3258 0.0464 0.2670 27844TIP3 H140106 4.709 8.773 9.079 -0.8732 -0.2348 0.1143 27844TIP3 H240107 4.577 8.812 9.141 -0.2756 1.4361 0.3849 27845TIP3 OH240108 5.639 9.820 12.191 0.1102 0.2934 0.2175 27845TIP3 H140109 5.719 9.768 12.192 0.2934 0.5565 -0.4283 27845TIP3 H240110 5.665 9.904 12.155 -0.4592 0.3826 0.0042 27846TIP3 OH240111 3.169 10.412 11.339 -0.0837 0.0997 0.0247 27846TIP3 H140112 3.212 10.371 11.264 1.3109 1.2354 0.1652 27846TIP3 H240113 3.165 10.505 11.317 -2.6554 0.0475 -0.0364 27847TIP3 OH240114 10.094 10.182 12.399 -0.3185 0.5021 -0.3494 27847TIP3 H140115 10.031 10.122 12.438 0.2199 0.1387 -0.0252 27847TIP3 H240116 10.176 10.133 12.396 0.0793 1.1434 -0.2771 27848TIP3 OH240117 7.345 4.777 0.075 0.0873 -0.6213 0.1930 27848TIP3 H140118 7.377 4.783 -0.015 0.4514 -0.7537 0.3142 27848TIP3 H240119 7.373 4.859 0.116 -2.1408 0.5779 -0.4588 27849TIP3 OH240120 9.877 7.825 2.134 -0.0913 -0.3577 0.1827 27849TIP3 H140121 9.852 7.733 2.124 0.4371 -0.4867 0.0394 27849TIP3 H240122 9.867 7.842 2.228 0.9987 -0.9166 0.4222 27850TIP3 OH240123 8.160 0.579 3.976 -0.4694 0.0369 -0.8896 27850TIP3 H140124 8.096 0.568 3.905 -1.0252 0.5577 -0.4722 27850TIP3 H240125 8.110 0.618 4.048 0.1019 -0.4280 -0.2238 27851TIP3 OH240126 7.571 11.208 2.728 0.0290 -0.3485 0.5118 27851TIP3 H140127 7.540 11.118 2.721 1.2261 -0.8331 1.2867 27851TIP3 H240128 7.494 11.257 2.756 -0.5526 -1.1748 0.3948 27852TIP3 OH240129 4.568 0.037 9.769 0.3541 -0.0685 -0.7614 27852TIP3 H140130 4.587 0.119 9.723 0.1730 0.2063 -0.3487 27852TIP3 H240131 4.620 0.042 9.849 -1.9227 1.0261 0.7547 27853TIP3 OH240132 0.706 7.462 1.357 0.0176 -0.1562 -0.5156 27853TIP3 H140133 0.616 7.444 1.381 0.0967 1.0233 0.7864 27853TIP3 H240134 0.701 7.530 1.290 -0.0513 -0.2133 -0.5686 27854TIP3 OH240135 7.232 4.457 3.823 -0.1213 0.1935 -0.0039 27854TIP3 H140136 7.194 4.371 3.803 -0.6053 0.2163 0.7618 27854TIP3 H240137 7.281 4.481 3.745 -0.2934 -0.6148 -0.3661 27855TIP3 OH240138 9.578 1.386 12.974 0.4372 0.5657 0.0772 27855TIP3 H140139 9.633 1.439 13.032 0.7406 -0.0467 0.3531 27855TIP3 H240140 9.636 1.316 12.943 -0.1190 0.0512 0.1843 27856TIP3 OH240141 4.652 4.503 3.081 -0.6686 -0.2534 -0.1459 27856TIP3 H140142 4.625 4.498 3.173 -0.0799 -1.2276 -0.0150 27856TIP3 H240143 4.652 4.412 3.051 2.1045 -0.2975 -0.2330 27857TIP3 OH240144 8.781 8.923 2.216 0.2571 0.1657 0.0578 27857TIP3 H140145 8.791 8.944 2.124 -1.0018 0.4786 -0.0240 27857TIP3 H240146 8.842 8.851 2.232 0.1730 -0.1731 -1.1145 27858TIP3 OH240147 5.986 7.381 11.337 -0.4539 -0.2014 0.2561 27858TIP3 H140148 5.942 7.313 11.388 0.0322 -0.2557 0.6120 27858TIP3 H240149 5.979 7.350 11.246 -0.8686 -0.3637 0.3406 27859TIP3 OH240150 2.064 0.426 11.913 -0.5626 -0.1197 0.2742 27859TIP3 H140151 2.143 0.480 11.912 -0.0644 -0.8347 -0.5033 27859TIP3 H240152 1.998 0.480 11.956 -0.2893 1.3946 -1.1298 27860TIP3 OH240153 7.925 9.916 4.226 -0.5633 -0.4574 0.4272 27860TIP3 H140154 7.853 9.896 4.167 -0.3481 -2.1693 0.6750 27860TIP3 H240155 7.888 9.908 4.313 -0.0757 -1.4340 0.5565 27861TIP3 OH240156 1.171 3.345 11.668 0.5945 -0.2043 -0.3711 27861TIP3 H140157 1.245 3.405 11.672 0.4167 -0.0140 0.3036 27861TIP3 H240158 1.101 3.394 11.625 0.3132 0.2381 0.5626 27862TIP3 OH240159 4.674 2.538 8.379 -0.3316 -0.2123 0.3870 27862TIP3 H140160 4.660 2.591 8.458 0.6361 0.3025 0.2313 27862TIP3 H240161 4.711 2.600 8.316 2.3545 -1.3676 0.7065 27863TIP3 OH240162 7.371 4.071 12.236 -0.3150 -0.2577 0.2813 27863TIP3 H140163 7.409 4.141 12.183 -0.3433 0.7320 1.5280 27863TIP3 H240164 7.282 4.060 12.202 -0.6141 0.9301 0.6295 27864TIP3 OH240165 0.990 8.200 2.092 -0.1995 -1.0645 -0.7241 27864TIP3 H140166 1.019 8.289 2.113 0.3953 -1.4614 0.2210 27864TIP3 H240167 0.916 8.184 2.151 -0.7129 -0.9720 -1.3370 27865TIP3 OH240168 1.072 7.988 11.897 0.1113 -0.0381 0.4420 27865TIP3 H140169 1.139 7.944 11.844 0.8890 0.4482 1.0101 27865TIP3 H240170 1.004 8.011 11.834 0.8566 0.2105 -0.2977 27866TIP3 OH240171 5.007 5.091 4.656 -0.5515 0.4960 -0.3517 27866TIP3 H140172 4.924 5.095 4.703 -0.6847 1.2449 -0.6451 27866TIP3 H240173 5.034 5.182 4.646 1.1400 0.2302 1.1854 27867TIP3 OH240174 1.293 7.112 3.370 -0.9842 -0.2009 0.4629 27867TIP3 H140175 1.251 7.095 3.454 -1.2424 -0.7759 0.2244 27867TIP3 H240176 1.225 7.152 3.316 -0.2067 2.3380 1.2263 27868TIP3 OH240177 10.518 8.570 2.347 0.5859 0.0658 0.1016 27868TIP3 H140178 10.580 8.558 2.419 0.7879 -0.8130 -0.2048 27868TIP3 H240179 10.445 8.618 2.386 0.9446 0.0995 0.7460 27869TIP3 OH240180 0.186 4.179 0.600 0.5196 -0.5946 0.2914 27869TIP3 H140181 0.095 4.187 0.628 0.2570 -0.7009 -0.5353 27869TIP3 H240182 0.182 4.137 0.514 1.1735 1.5626 -0.8698 27870TIP3 OH240183 4.750 2.988 11.289 -0.1233 -0.3206 -0.0235 27870TIP3 H140184 4.749 2.935 11.368 -0.7264 1.2793 1.1014 27870TIP3 H240185 4.731 3.077 11.319 -2.1728 0.0904 -2.1458 27871TIP3 OH240186 0.355 10.109 0.607 1.5648 -0.3018 -0.5178 27871TIP3 H140187 0.386 10.189 0.650 -0.6532 0.4242 -0.1002 27871TIP3 H240188 0.339 10.048 0.679 -3.2392 1.2901 0.1617 27872TIP3 OH240189 6.213 5.591 11.400 0.3433 -0.6701 0.1246 27872TIP3 H140190 6.218 5.635 11.315 -0.8827 1.0709 0.8872 27872TIP3 H240191 6.135 5.536 11.394 -0.9859 1.0549 0.7589 27873TIP3 OH240192 2.287 9.675 10.376 -0.6559 0.0300 0.0526 27873TIP3 H140193 2.339 9.732 10.433 0.5922 0.4628 -1.4393 27873TIP3 H240194 2.328 9.589 10.385 -2.3608 -0.6732 2.0796 27874TIP3 OH240195 7.800 8.667 2.667 0.9595 -0.0295 0.3648 27874TIP3 H140196 7.828 8.739 2.610 2.8442 -2.0362 -1.4297 27874TIP3 H240197 7.737 8.618 2.614 1.7628 -1.2060 0.4552 27875TIP3 OH240198 2.023 9.898 12.449 0.0238 -0.4742 0.3327 27875TIP3 H140199 2.080 9.886 12.524 1.2165 0.7466 -0.3336 27875TIP3 H240200 2.052 9.981 12.410 -1.6224 -0.2718 -0.5482 27876TIP3 OH240201 6.541 4.735 8.925 -0.7254 -0.1565 0.2511 27876TIP3 H140202 6.533 4.808 8.987 -0.6521 -0.6459 0.8476 27876TIP3 H240203 6.455 4.731 8.882 0.0652 1.9552 -1.7236 27877TIP3 OH240204 1.926 6.846 3.907 -0.2343 -0.4113 -0.5433 27877TIP3 H140205 1.872 6.914 3.867 0.8372 1.3489 0.8156 27877TIP3 H240206 1.885 6.764 3.881 -2.2257 0.7720 -1.3793 27878TIP3 OH240207 1.061 8.731 3.907 -0.0427 0.1510 -0.1656 27878TIP3 H140208 0.995 8.774 3.961 0.4809 0.6806 0.0689 27878TIP3 H240209 1.052 8.638 3.928 -2.3031 -0.0977 -1.9048 27879TIP3 OH240210 2.881 10.331 11.117 0.1914 0.4993 0.3304 27879TIP3 H140211 2.886 10.273 11.193 -2.6367 0.0856 0.3185 27879TIP3 H240212 2.931 10.286 11.049 0.3568 -0.5599 1.1272 27880TIP3 OH240213 7.672 5.305 0.797 -0.1840 -0.5765 -0.6544 27880TIP3 H140214 7.649 5.344 0.712 -0.4240 0.0256 -0.3234 27880TIP3 H240215 7.670 5.211 0.782 1.7140 -0.4707 -1.8194 27881TIP3 OH240216 6.480 6.694 1.905 0.1641 -0.2601 -0.5871 27881TIP3 H140217 6.457 6.621 1.962 1.7367 0.9003 1.6976 27881TIP3 H240218 6.413 6.760 1.922 -0.3428 -0.5532 -1.4214 27882TIP3 OH240219 4.178 4.887 12.544 -0.3945 -0.3328 0.2594 27882TIP3 H140220 4.249 4.876 12.482 -1.8209 0.8087 -1.7041 27882TIP3 H240221 4.098 4.882 12.491 -1.6825 1.1603 1.9041 27883TIP3 OH240222 9.849 2.554 11.105 -0.0535 -0.5072 -0.5044 27883TIP3 H140223 9.922 2.565 11.166 -1.0991 2.9886 0.3082 27883TIP3 H240224 9.779 2.516 11.158 -0.5161 1.2597 0.2317 27884TIP3 OH240225 1.011 11.463 8.886 -0.3406 -0.0563 0.1242 27884TIP3 H140226 1.025 11.437 8.977 0.1702 -1.4440 -0.3369 27884TIP3 H240227 0.916 11.460 8.874 -0.3220 -1.2205 0.2268 27885TIP3 OH240228 3.632 6.140 3.466 0.5708 0.2883 0.8353 27885TIP3 H140229 3.663 6.050 3.468 2.3532 0.8223 -0.5272 27885TIP3 H240230 3.542 6.135 3.433 1.8517 -0.7800 -2.9677 27886TIP3 OH240231 7.447 7.336 4.446 0.2043 -0.0677 0.4859 27886TIP3 H140232 7.536 7.370 4.440 0.3554 -0.6799 -1.7431 27886TIP3 H240233 7.446 7.286 4.527 1.8043 0.2091 0.7116 27887TIP3 OH240234 7.282 1.253 3.733 0.1395 0.4541 0.4446 27887TIP3 H140235 7.373 1.226 3.740 0.3786 1.3035 0.8364 27887TIP3 H240236 7.246 1.201 3.661 0.7084 -0.4666 0.8095 27888TIP3 OH240237 6.701 4.833 1.110 -0.5634 -0.1315 -0.1835 27888TIP3 H140238 6.648 4.911 1.095 -0.7370 -0.0740 0.6919 27888TIP3 H240239 6.787 4.866 1.135 0.1073 -0.2186 -2.1925 27889TIP3 OH240240 9.561 5.345 0.182 0.0787 0.6266 0.6572 27889TIP3 H140241 9.504 5.288 0.130 -1.3852 3.5795 -1.2967 27889TIP3 H240242 9.504 5.379 0.251 0.8558 0.0058 1.6313 27890TIP3 OH240243 8.435 3.089 11.870 -0.3520 0.4963 -0.1421 27890TIP3 H140244 8.351 3.044 11.883 0.0468 -0.2897 -0.2401 27890TIP3 H240245 8.431 3.123 11.781 0.1788 -1.1839 -0.8391 27891TIP3 OH240246 5.682 10.598 0.096 0.2321 -0.6578 0.4647 27891TIP3 H140247 5.664 10.595 0.190 2.1274 0.4743 0.9106 27891TIP3 H240248 5.604 10.639 0.059 0.8814 2.3028 2.0545 27892TIP3 OH240249 6.779 3.213 11.141 -0.3498 -0.7631 0.2438 27892TIP3 H140250 6.781 3.305 11.114 -0.3162 -0.8133 0.0779 27892TIP3 H240251 6.700 3.206 11.195 0.1516 -0.4126 1.0505 27893TIP3 OH240252 4.909 4.405 12.813 0.2747 0.4534 0.3971 27893TIP3 H140253 4.903 4.416 12.718 0.1817 0.4094 0.3984 27893TIP3 H240254 4.937 4.314 12.825 -3.9234 -1.0505 0.5205 27894TIP3 OH240255 4.922 8.026 13.059 -0.0256 0.4768 0.2751 27894TIP3 H140256 4.880 8.049 12.976 -0.8993 2.9534 1.2932 27894TIP3 H240257 4.882 8.085 13.123 0.1622 -1.7378 2.6208 27895TIP3 OH240258 9.831 5.399 0.532 0.3696 -0.0705 -0.3212 27895TIP3 H140259 9.835 5.366 0.622 -2.2792 0.8023 0.2137 27895TIP3 H240260 9.831 5.494 0.542 0.7087 0.0467 -1.3208 27896TIP3 OH240261 7.815 8.016 3.450 0.2436 0.1655 -0.0904 27896TIP3 H140262 7.813 8.067 3.530 1.2747 -1.0886 0.7861 27896TIP3 H240263 7.760 7.940 3.467 0.7215 -0.2735 -0.4364 27897TIP3 OH240264 2.747 3.509 12.702 0.4556 0.1524 -0.1648 27897TIP3 H140265 2.792 3.438 12.658 -0.4991 0.3794 -1.5922 27897TIP3 H240266 2.816 3.570 12.728 1.0326 0.3314 -1.9982 27898TIP3 OH240267 4.617 8.928 2.449 -0.2476 0.3294 -0.2539 27898TIP3 H140268 4.636 8.893 2.362 0.8103 2.3041 -0.8922 27898TIP3 H240269 4.695 8.908 2.501 -0.8536 -0.7967 0.2677 27899TIP3 OH240270 4.597 10.433 3.309 0.0815 -0.3370 0.3743 27899TIP3 H140271 4.658 10.489 3.357 0.6963 -0.8979 0.2552 27899TIP3 H240272 4.598 10.468 3.220 -0.8716 0.5492 0.6936 27900TIP3 OH240273 9.316 6.118 2.791 -0.0367 0.1029 0.2107 27900TIP3 H140274 9.263 6.156 2.721 -2.2608 1.2696 2.3591 27900TIP3 H240275 9.404 6.153 2.777 -0.4307 0.3727 -1.8938 27901TIP3 OH240276 9.992 6.560 7.765 0.1629 -0.4122 0.1621 27901TIP3 H140277 9.946 6.637 7.731 0.4314 -0.4501 -0.2880 27901TIP3 H240278 9.955 6.487 7.716 0.9489 -0.4044 -0.4526 27902TIP3 OH240279 3.843 1.414 10.329 -0.2076 -0.1375 -0.4054 27902TIP3 H140280 3.895 1.367 10.263 0.1169 -0.9366 0.3995 27902TIP3 H240281 3.877 1.383 10.413 -1.5511 -0.1925 0.1471 27903TIP3 OH240282 7.911 6.872 1.062 -0.1674 0.0919 -0.4120 27903TIP3 H140283 7.916 6.776 1.069 0.3230 -0.0030 -1.7982 27903TIP3 H240284 7.820 6.890 1.040 -0.6763 0.1010 1.4593 27904TIP3 OH240285 3.665 1.705 0.528 0.4379 0.5011 0.3119 27904TIP3 H140286 3.591 1.754 0.491 0.3924 -0.3712 -0.7971 27904TIP3 H240287 3.658 1.618 0.489 0.4749 -0.4322 2.3040 27905TIP3 OH240288 7.326 2.910 2.115 -0.3163 0.1384 0.0544 27905TIP3 H140289 7.280 2.898 2.031 -2.0654 -0.0009 0.9900 27905TIP3 H240290 7.402 2.964 2.092 -1.2536 0.8876 -1.4788 27906TIP3 OH240291 0.448 8.192 12.143 0.0764 0.6943 -0.2365 27906TIP3 H140292 0.416 8.279 12.170 0.9012 1.0800 -0.4754 27906TIP3 H240293 0.484 8.206 12.055 2.2881 0.6372 0.5890 27907TIP3 OH240294 3.251 1.747 11.331 0.1954 0.3552 0.3543 27907TIP3 H140295 3.225 1.777 11.418 -0.5880 -1.2659 0.7217 27907TIP3 H240296 3.347 1.745 11.334 0.1715 0.3035 1.1919 27908TIP3 OH240297 4.646 1.927 9.779 -0.4466 0.4628 -0.5144 27908TIP3 H140298 4.568 1.881 9.808 0.0742 0.3732 0.7791 27908TIP3 H240299 4.704 1.928 9.855 1.4281 -0.7502 -1.8281 27909TIP3 OH240300 7.712 0.675 2.523 0.3414 0.2675 0.1526 27909TIP3 H140301 7.634 0.708 2.477 0.7982 -0.5310 -1.2607 27909TIP3 H240302 7.683 0.593 2.563 0.4208 0.0099 -0.3081 27910TIP3 OH240303 1.208 10.580 1.527 -0.6318 0.0567 0.4723 27910TIP3 H140304 1.293 10.575 1.484 -1.0908 0.7481 -0.5690 27910TIP3 H240305 1.187 10.490 1.550 -1.5323 -0.8338 -3.2091 27911TIP3 OH240306 11.750 10.082 10.364 -0.5511 -0.2959 -0.5372 27911TIP3 H140307 11.702 10.164 10.352 -1.2862 -0.0683 2.9968 27911TIP3 H240308 11.839 10.103 10.338 -0.7328 1.6729 0.2211 27912TIP3 OH240309 3.168 5.237 4.081 -0.1862 -0.1049 -0.2549 27912TIP3 H140310 3.237 5.267 4.022 0.1388 2.7793 1.3747 27912TIP3 H240311 3.101 5.305 4.074 -2.1990 -2.0218 -0.6056 27913TIP3 OH240312 3.313 1.173 8.931 -0.2952 0.3831 0.1428 27913TIP3 H140313 3.250 1.110 8.897 -0.8237 1.0079 -0.0622 27913TIP3 H240314 3.397 1.127 8.929 -0.6828 -0.3342 0.0760 27914TIP3 OH240315 3.757 7.326 1.339 -0.1320 0.1820 0.7544 27914TIP3 H140316 3.827 7.338 1.276 -0.5321 -2.1937 -0.2347 27914TIP3 H240317 3.802 7.318 1.424 0.4768 2.2876 0.6751 27915TIP3 OH240318 5.835 5.502 1.546 -0.0091 -0.1554 0.4710 27915TIP3 H140319 5.775 5.428 1.542 0.1362 -0.2309 -1.5520 27915TIP3 H240320 5.883 5.489 1.627 0.5114 -2.7241 -0.1415 27916TIP3 OH240321 8.143 6.388 2.583 -0.2168 0.4242 -0.1603 27916TIP3 H140322 8.106 6.331 2.516 -0.3910 -1.3494 1.3664 27916TIP3 H240323 8.234 6.403 2.555 -0.2492 -0.4052 -0.7378 27917TIP3 OH240324 2.579 11.349 11.399 0.1257 0.1277 -0.1637 27917TIP3 H140325 2.567 11.306 11.483 -1.0795 -0.9531 -0.8671 27917TIP3 H240326 2.636 11.289 11.349 -0.4874 -0.0276 -0.6839 27918TIP3 OH240327 6.457 9.167 4.181 -0.0527 -0.1566 -0.1170 27918TIP3 H140328 6.419 9.254 4.196 1.6152 0.3598 1.6404 27918TIP3 H240329 6.456 9.156 4.086 0.3085 2.1103 -0.4436 27919TIP3 OH240330 9.669 3.768 2.417 0.6703 0.3572 0.5629 27919TIP3 H140331 9.591 3.795 2.369 0.2201 0.5385 1.3699 27919TIP3 H240332 9.703 3.849 2.456 2.5344 0.6766 -1.5181 27920TIP3 OH240333 11.042 3.376 9.779 -0.1082 0.0143 0.1230 27920TIP3 H140334 11.063 3.283 9.780 2.6050 0.5418 0.1475 27920TIP3 H240335 11.058 3.403 9.688 -0.5377 0.5367 0.1967 27921TIP3 OH240336 3.105 1.734 9.931 -0.3825 0.4704 -0.0802 27921TIP3 H140337 3.164 1.790 9.880 -1.6611 0.6963 -1.3905 27921TIP3 H240338 3.054 1.795 9.984 0.6063 0.2677 1.1351 27922TIP3 OH240339 11.059 7.539 1.391 -0.1056 -0.6424 0.3007 27922TIP3 H140340 10.979 7.563 1.438 0.6399 1.3241 0.6482 27922TIP3 H240341 11.130 7.564 1.450 0.7939 -1.4030 -0.4291 27923TIP3 OH240342 9.164 4.021 3.552 -0.2848 -0.3875 -0.2461 27923TIP3 H140343 9.147 4.110 3.519 0.8658 -0.0220 0.1011 27923TIP3 H240344 9.103 4.011 3.625 -1.3403 -0.3878 -1.1025 27924TIP3 OH240345 11.032 9.620 0.895 0.2496 -0.3012 0.2696 27924TIP3 H140346 10.956 9.562 0.907 -0.7895 1.2554 1.8824 27924TIP3 H240347 11.034 9.637 0.801 -0.7808 -1.1690 0.0618 27925TIP3 OH240348 5.299 3.987 12.050 0.1900 -0.0466 0.1364 27925TIP3 H140349 5.220 4.024 12.010 -0.6699 -1.4410 0.4644 27925TIP3 H240350 5.347 3.949 11.976 0.6685 0.9549 -0.0879 27926TIP3 OH240351 6.533 10.480 10.490 -0.0572 0.4796 0.1037 27926TIP3 H140352 6.483 10.521 10.561 -0.8525 0.8085 -0.6249 27926TIP3 H240353 6.475 10.411 10.457 -0.1125 0.9593 -0.8525 27927TIP3 OH240354 10.135 4.324 10.893 0.1504 -0.2682 0.1020 27927TIP3 H140355 10.052 4.284 10.921 0.5350 -0.5957 0.8109 27927TIP3 H240356 10.175 4.257 10.837 -0.0749 -0.0962 -0.2688 27928TIP3 OH240357 2.023 1.944 10.510 -0.0385 0.2333 -0.0340 27928TIP3 H140358 1.950 1.923 10.568 -0.3085 1.9749 0.3029 27928TIP3 H240359 1.982 1.960 10.425 -0.1342 1.6112 0.2477 27929TIP3 OH240360 11.012 5.427 1.531 0.0860 -0.0863 -0.1864 27929TIP3 H140361 11.043 5.517 1.528 0.8069 -0.3306 -0.2500 27929TIP3 H240362 11.036 5.391 1.445 3.1996 -1.4297 1.1333 27930TIP3 OH240363 6.354 0.468 1.066 1.0980 0.3893 0.5930 27930TIP3 H140364 6.407 0.403 1.112 2.0675 0.7975 0.0675 27930TIP3 H240365 6.350 0.436 0.975 1.3618 0.9233 0.3880 27931TIP3 OH240366 0.702 6.868 11.410 0.1093 -0.1847 0.1519 27931TIP3 H140367 0.618 6.894 11.372 0.5067 0.1145 -0.5374 27931TIP3 H240368 0.758 6.945 11.400 0.1436 0.0171 1.6399 27932TIP3 OH240369 7.358 5.848 10.330 -0.1206 -0.1218 -0.3785 27932TIP3 H140370 7.393 5.865 10.243 2.8759 -1.3633 0.4547 27932TIP3 H240371 7.370 5.754 10.343 2.4921 0.4287 2.4239 27933TIP3 OH240372 4.116 6.653 1.262 0.0138 -0.0618 -0.1083 27933TIP3 H140373 4.066 6.715 1.317 -1.1208 0.6744 -1.8831 27933TIP3 H240374 4.194 6.702 1.236 -0.4295 0.3119 -0.7563 27934TIP3 OH240375 1.081 5.922 9.415 0.4159 -0.1488 -0.0974 27934TIP3 H140376 1.134 5.991 9.455 -0.5117 0.2688 0.4180 27934TIP3 H240377 1.111 5.920 9.324 1.3570 0.0418 0.1987 27935TIP3 OH240378 5.277 6.585 9.221 -0.3131 -0.5106 -0.4803 27935TIP3 H140379 5.276 6.489 9.215 -0.5564 -0.5654 0.4197 27935TIP3 H240380 5.371 6.607 9.223 -0.2493 -0.8452 0.9469 27936TIP3 OH240381 3.299 4.739 1.281 -0.1268 0.0113 -0.0116 27936TIP3 H140382 3.241 4.711 1.352 -0.7948 0.2867 -0.4354 27936TIP3 H240383 3.240 4.771 1.213 0.5681 1.9768 0.2410 27937TIP3 OH240384 1.430 9.353 10.507 0.0082 0.2624 -0.0267 27937TIP3 H140385 1.357 9.299 10.537 0.4064 -0.6256 -0.6349 27937TIP3 H240386 1.411 9.371 10.415 1.0272 -0.8151 -0.4785 27938TIP3 OH240387 0.783 10.583 10.831 -0.5348 -0.0082 0.1638 27938TIP3 H140388 0.805 10.602 10.922 0.8060 0.3369 -0.2128 27938TIP3 H240389 0.761 10.668 10.793 -3.3354 -0.3859 0.6691 27939TIP3 OH240390 5.787 4.395 2.172 -0.1371 0.3555 0.1758 27939TIP3 H140391 5.749 4.482 2.179 -2.0253 -0.5134 1.2934 27939TIP3 H240392 5.856 4.394 2.238 -1.0523 0.5603 1.1634 27940TIP3 OH240393 0.056 9.592 2.425 0.5455 -0.0469 0.1604 27940TIP3 H140394 0.020 9.621 2.341 1.2536 0.4714 0.0316 27940TIP3 H240395 -0.018 9.549 2.468 0.2275 -0.5207 -0.8137 27941TIP3 OH240396 0.200 8.995 0.815 0.6218 0.3114 -0.3058 27941TIP3 H140397 0.118 8.948 0.796 1.2608 -1.5123 1.1350 27941TIP3 H240398 0.194 9.075 0.762 -1.3897 -0.4804 -1.4192 27942TIP3 OH240399 0.012 11.088 11.997 -0.4880 0.3022 -0.3949 27942TIP3 H140400 -0.046 11.046 11.934 -1.2878 0.4841 0.2074 27942TIP3 H240401 0.085 11.026 12.007 -0.7823 -0.1237 -0.8374 27943TIP3 OH240402 4.232 1.218 0.847 0.1314 -0.8487 0.0462 27943TIP3 H140403 4.183 1.185 0.772 0.1782 -1.5663 0.3213 27943TIP3 H240404 4.198 1.169 0.922 0.5213 -0.5873 0.4011 27944TIP3 OH240405 8.237 6.456 1.729 -0.2333 -0.3572 -0.3981 27944TIP3 H140406 8.262 6.381 1.782 -2.0507 -0.6284 0.1438 27944TIP3 H240407 8.295 6.527 1.758 -0.8920 -0.6137 1.6861 27945TIP3 OH240408 0.284 5.126 13.017 -0.4539 -0.6523 0.1354 27945TIP3 H140409 0.213 5.140 13.078 -0.1680 0.8916 0.1457 27945TIP3 H240410 0.353 5.083 13.069 -0.4180 0.1567 0.7744 27946TIP3 OH240411 9.755 5.194 11.481 -0.4020 0.1384 -0.2952 27946TIP3 H140412 9.801 5.194 11.397 -1.5178 -0.8439 -0.9294 27946TIP3 H240413 9.813 5.242 11.539 1.7162 -1.5162 -0.9079 27947TIP3 OH240414 2.962 2.696 0.390 -0.4031 -0.1160 -0.3827 27947TIP3 H140415 3.033 2.637 0.365 1.4073 2.3161 -1.3959 27947TIP3 H240416 2.991 2.734 0.472 -1.4171 -0.3921 0.1182 27948TIP3 OH240417 1.160 11.351 0.858 0.1345 -0.5578 0.0703 27948TIP3 H140418 1.124 11.269 0.892 1.6633 -1.6100 -0.7534 27948TIP3 H240419 1.242 11.363 0.906 -0.7886 1.3559 1.3049 27949TIP3 OH240420 3.466 8.726 1.226 -0.0920 0.0994 0.2890 27949TIP3 H140421 3.550 8.681 1.230 -0.0896 -0.0628 -1.0112 27949TIP3 H240422 3.404 8.658 1.198 -0.1895 0.7622 -1.1700 27950TIP3 OH240423 9.214 8.150 2.370 0.4885 -0.1558 0.1554 27950TIP3 H140424 9.124 8.179 2.382 0.0177 -1.6196 0.3774 27950TIP3 H240425 9.245 8.198 2.293 -0.1405 1.0858 0.6516 27951TIP3 OH240426 9.292 0.797 3.864 0.7134 0.0232 -0.1091 27951TIP3 H140427 9.347 0.809 3.787 -1.2477 -0.6649 -1.6975 27951TIP3 H240428 9.278 0.702 3.869 0.2394 0.1223 0.6848 27952TIP3 OH240429 7.858 10.203 4.260 -0.6073 -0.4789 0.0901 27952TIP3 H140430 7.833 10.200 4.168 -0.3125 0.5472 -0.0367 27952TIP3 H240431 7.905 10.121 4.275 -2.9787 -1.9500 0.0546 27953TIP3 OH240432 1.836 0.483 3.778 0.2016 -0.4879 0.0310 27953TIP3 H140433 1.776 0.469 3.851 -2.2614 0.1842 -1.7322 27953TIP3 H240434 1.798 0.433 3.706 2.5690 -1.1617 -0.8446 27954TIP3 OH240435 1.407 7.080 11.153 0.3176 -0.0253 -0.1227 27954TIP3 H140436 1.346 7.150 11.127 -1.0895 -0.4503 1.7660 27954TIP3 H240437 1.457 7.118 11.225 2.2819 0.2596 -1.5567 27955TIP3 OH240438 5.982 10.576 4.203 -0.2532 -0.6836 -0.3722 27955TIP3 H140439 5.888 10.560 4.210 -0.5673 1.0264 -0.4586 27955TIP3 H240440 6.010 10.596 4.292 -0.6107 1.9380 -0.7747 27956TIP3 OH240441 7.065 4.305 12.798 -0.4305 -0.0848 0.0992 27956TIP3 H140442 7.065 4.382 12.742 1.5124 0.8395 1.2552 27956TIP3 H240443 7.081 4.340 12.886 1.7415 -1.8602 0.4898 27957TIP3 OH240444 3.941 8.766 10.331 0.1873 -0.6943 0.4357 27957TIP3 H140445 3.973 8.803 10.414 -1.0776 0.1040 0.5966 27957TIP3 H240446 3.880 8.832 10.298 0.1237 -1.3442 -0.7702 27958TIP3 OH240447 6.184 11.269 12.837 0.4309 0.3403 -0.5058 27958TIP3 H140448 6.099 11.288 12.879 0.8123 1.2403 -0.0999 27958TIP3 H240449 6.248 11.306 12.897 1.1501 -0.7655 -0.5778 27959TIP3 OH240450 6.981 6.303 10.141 -0.4653 0.7050 -0.0793 27959TIP3 H140451 6.886 6.313 10.142 -0.6228 -0.3050 -1.6557 27959TIP3 H240452 6.996 6.209 10.151 0.3014 0.6947 -1.1164 27960TIP3 OH240453 10.130 10.887 12.812 -0.0472 0.0887 0.3135 27960TIP3 H140454 10.176 10.803 12.801 0.7797 0.2841 1.9591 27960TIP3 H240455 10.199 10.949 12.834 -0.5051 1.4816 -1.8885 27961TIP3 OH240456 10.098 4.020 2.449 0.2769 0.4083 1.1158 27961TIP3 H140457 10.122 4.055 2.363 -1.3712 -3.5674 -1.2207 27961TIP3 H240458 10.003 4.026 2.452 0.2221 -0.5907 2.1134 27962TIP3 OH240459 0.751 6.482 7.732 0.2989 -0.2623 -0.2948 27962TIP3 H140460 0.767 6.394 7.699 0.0803 0.2870 -1.9742 27962TIP3 H240461 0.711 6.528 7.658 1.0561 1.4467 0.3044 27963TIP3 OH240462 5.680 5.780 2.579 0.3256 0.1144 0.3645 27963TIP3 H140463 5.758 5.792 2.633 1.3820 0.5988 -1.2034 27963TIP3 H240464 5.711 5.732 2.502 -0.6158 1.4825 -0.9303 27964TIP3 OH240465 1.114 9.137 9.527 0.1124 0.2274 0.0224 27964TIP3 H140466 1.172 9.087 9.585 -2.9996 -2.0245 1.4971 27964TIP3 H240467 1.059 9.070 9.486 -2.6551 2.2471 0.1723 27965TIP3 OH240468 2.106 10.954 3.141 0.2500 0.1341 -0.3580 27965TIP3 H140469 2.109 10.942 3.046 2.7002 -0.1650 -0.3074 27965TIP3 H240470 2.105 11.049 3.154 -2.0635 0.2161 -0.6248 27966TIP3 OH240471 0.362 0.696 11.180 0.2423 -0.2059 -0.1100 27966TIP3 H140472 0.308 0.617 11.178 -0.1524 0.0796 -1.0268 27966TIP3 H240473 0.315 0.759 11.125 1.3629 0.1403 -0.6972 27967TIP3 OH240474 5.159 3.962 3.440 0.7114 0.1727 -0.0107 27967TIP3 H140475 5.214 3.908 3.384 -0.1456 0.3792 -1.0872 27967TIP3 H240476 5.204 3.963 3.524 1.2687 -1.3713 -0.2562 27968TIP3 OH240477 1.376 2.870 3.192 -0.2516 0.1646 -0.5263 27968TIP3 H140478 1.412 2.944 3.242 -1.1615 0.1076 0.2327 27968TIP3 H240479 1.348 2.909 3.109 -1.9288 0.9602 0.3648 27969TIP3 OH240480 4.850 7.243 8.789 -0.0192 0.2020 0.4696 27969TIP3 H140481 4.865 7.172 8.853 -0.3778 -1.0160 -0.7550 27969TIP3 H240482 4.791 7.303 8.834 -2.5594 -2.0310 0.3861 27970TIP3 OH240483 7.864 3.724 2.120 -0.2001 0.2596 -0.5755 27970TIP3 H140484 7.812 3.736 2.200 0.0223 0.4524 -0.4588 27970TIP3 H240485 7.798 3.715 2.051 -0.3945 -0.1290 -0.3409 27971TIP3 OH240486 10.784 2.957 12.194 0.1768 0.1776 -0.1414 27971TIP3 H140487 10.811 2.938 12.104 -0.4703 0.7232 -0.4651 27971TIP3 H240488 10.730 2.882 12.219 -1.4175 0.9866 -0.9983 27972TIP3 OH240489 0.028 1.663 11.369 0.0187 -0.0559 -0.5343 27972TIP3 H140490 -0.053 1.713 11.365 -0.4886 -0.7226 0.8578 27972TIP3 H240491 0.029 1.612 11.288 -1.2362 -0.4495 -0.3122 27973TIP3 OH240492 3.070 10.698 12.253 -0.6885 -0.4659 0.2130 27973TIP3 H140493 3.041 10.650 12.331 0.2303 -2.2616 -0.5112 27973TIP3 H240494 3.026 10.655 12.180 1.7299 -1.6129 -0.6525 27974TIP3 OH240495 5.480 4.785 0.116 -0.3911 -0.1520 0.6825 27974TIP3 H140496 5.544 4.810 0.182 0.0851 -0.3502 0.3070 27974TIP3 H240497 5.528 4.787 0.033 -0.6622 -1.0411 0.4813 27975TIP3 OH240498 8.629 1.186 0.335 -0.1841 0.7215 0.0669 27975TIP3 H140499 8.547 1.139 0.323 0.5313 -0.4276 -0.4384 27975TIP3 H240500 8.629 1.211 0.428 -0.9211 0.3878 0.1615 27976TIP3 OH240501 3.997 8.970 10.951 -0.4047 -0.0158 -0.0157 27976TIP3 H140502 4.078 9.007 10.987 -1.7906 2.1203 1.1581 27976TIP3 H240503 3.989 9.010 10.864 -0.1898 -0.2250 -0.1307 27977TIP3 OH240504 1.365 10.009 1.743 -0.2766 -0.0336 -0.2175 27977TIP3 H140505 1.458 9.991 1.727 -0.0715 1.0449 -0.2637 27977TIP3 H240506 1.352 9.982 1.834 0.2777 0.5271 0.0365 27978TIP3 OH240507 9.772 9.654 2.998 0.1327 0.0510 -0.7601 27978TIP3 H140508 9.818 9.708 2.934 0.2759 -0.5540 -1.1824 27978TIP3 H240509 9.804 9.565 2.981 -0.4827 -0.2391 -0.4245 27979TIP3 OH240510 4.390 6.812 10.460 -0.2719 0.1629 -0.1224 27979TIP3 H140511 4.402 6.802 10.554 0.2153 0.2190 -0.1743 27979TIP3 H240512 4.465 6.766 10.421 -0.2905 0.4245 -0.4716 27980TIP3 OH240513 10.501 6.306 12.169 0.3861 0.1896 -0.1716 27980TIP3 H140514 10.594 6.289 12.179 0.2566 -0.0851 0.5987 27980TIP3 H240515 10.495 6.401 12.160 0.7647 0.1782 -0.5876 27981TIP3 OH240516 9.945 5.299 10.102 -0.2314 -0.3242 -0.1719 27981TIP3 H140517 10.025 5.253 10.077 -0.0456 -0.6062 0.9114 27981TIP3 H240518 9.926 5.356 10.027 0.0977 -1.4050 -1.1112 27982TIP3 OH240519 8.515 0.105 11.185 -0.0426 1.0143 0.0395 27982TIP3 H140520 8.607 0.131 11.184 0.8824 -1.8972 0.0723 27982TIP3 H240521 8.494 0.085 11.094 -0.4684 1.1652 0.1026 27983TIP3 OH240522 6.749 7.346 10.656 -0.2480 -0.1837 -0.5354 27983TIP3 H140523 6.816 7.414 10.651 0.2519 -0.7535 -3.2833 27983TIP3 H240524 6.789 7.277 10.708 0.4245 0.3730 -0.2937 27984TIP3 OH240525 0.898 4.264 1.277 0.2343 0.3283 -0.1717 27984TIP3 H140526 0.825 4.223 1.231 0.4445 -0.1753 -0.0668 27984TIP3 H240527 0.887 4.357 1.260 0.3774 0.1536 -1.3484 27985TIP3 OH240528 11.424 3.728 2.590 -0.0632 -0.4589 -0.2120 27985TIP3 H140529 11.464 3.801 2.638 0.2580 1.0629 -2.6056 27985TIP3 H240530 11.337 3.760 2.566 0.5240 -0.3117 -2.3170 27986TIP3 OH240531 2.341 4.479 13.188 -0.4164 -0.3064 -0.3857 27986TIP3 H140532 2.358 4.385 13.179 1.2998 -0.0280 -0.4673 27986TIP3 H240533 2.356 4.515 13.100 -1.1376 0.0469 -0.3737 27987TIP3 OH240534 -0.001 6.815 2.538 -0.4525 -0.6415 0.3740 27987TIP3 H140535 0.014 6.874 2.464 -0.6399 0.0998 0.9164 27987TIP3 H240536 0.012 6.728 2.502 -0.4309 -0.2839 -0.5070 27988TIP3 OH240537 5.219 7.105 3.897 0.2871 -0.0311 0.4160 27988TIP3 H140538 5.303 7.137 3.929 -0.6748 0.1077 3.0711 27988TIP3 H240539 5.225 7.010 3.905 -0.6232 0.0509 3.2040 27989TIP3 OH240540 5.684 5.677 0.937 -0.6540 0.1376 -0.4097 27989TIP3 H140541 5.622 5.726 0.884 0.2846 0.5103 -1.1784 27989TIP3 H240542 5.704 5.735 1.011 1.7386 1.7214 -2.1657 27990TIP3 OH240543 4.040 9.741 10.622 -0.7318 0.0320 0.6351 27990TIP3 H140544 4.028 9.691 10.703 0.6736 -0.3879 0.6075 27990TIP3 H240545 4.025 9.678 10.552 1.7370 -0.6357 0.5941 27991TIP3 OH240546 9.913 4.579 3.281 0.2190 -0.0397 0.0105 27991TIP3 H140547 9.930 4.559 3.189 2.3619 -1.1175 0.5808 27991TIP3 H240548 9.993 4.621 3.312 -0.7944 1.1019 1.1884 27992TIP3 OH240549 6.967 9.246 8.829 -0.3787 0.1603 -0.1557 27992TIP3 H140550 6.879 9.218 8.855 -0.2532 -1.4140 -1.2994 27992TIP3 H240551 6.960 9.341 8.818 -1.5962 0.2238 0.9963 27993TIP3 OH240552 7.187 7.216 1.956 -0.4661 -0.2346 0.5727 27993TIP3 H140553 7.102 7.247 1.988 0.7068 1.1998 2.5687 27993TIP3 H240554 7.202 7.266 1.876 -0.1816 1.8825 1.8722 27994TIP3 OH240555 11.479 3.716 11.819 -0.4541 0.3325 -0.4573 27994TIP3 H140556 11.442 3.745 11.902 -0.5484 -0.6282 -0.1514 27994TIP3 H240557 11.415 3.653 11.785 1.1625 -1.9221 0.4290 27995TIP3 OH240558 3.643 2.438 9.242 -0.0135 -0.1085 -0.1603 27995TIP3 H140559 3.724 2.488 9.249 0.8244 -0.9204 -2.9361 27995TIP3 H240560 3.575 2.505 9.229 0.6894 0.4573 -1.0239 27996TIP3 OH240561 6.932 3.878 12.034 0.0632 -0.4754 -0.1191 27996TIP3 H140562 6.937 3.877 11.938 -1.5455 -1.6076 -0.2205 27996TIP3 H240563 6.858 3.821 12.055 0.5809 -0.4949 1.8240 27997TIP3 OH240564 8.647 2.526 0.962 0.2122 -0.5203 -0.7430 27997TIP3 H140565 8.612 2.458 0.905 -1.2405 0.1437 -0.6682 27997TIP3 H240566 8.637 2.607 0.912 0.9956 -0.2159 -0.4269 27998TIP3 OH240567 9.013 11.487 1.953 0.0391 0.4365 0.1439 27998TIP3 H140568 8.974 11.508 2.038 0.4979 0.2123 0.4131 27998TIP3 H240569 8.977 11.402 1.930 0.7173 0.0103 0.6158 27999TIP3 OH240570 11.270 5.040 12.696 0.8051 0.3779 -0.2249 27999TIP3 H140571 11.205 4.979 12.731 0.7971 0.2147 -0.5153 27999TIP3 H240572 11.306 5.083 12.773 0.8802 -0.0644 -0.0078 28000TIP3 OH240573 1.671 1.471 2.087 0.0799 0.1137 0.2154 28000TIP3 H140574 1.745 1.445 2.032 -0.2653 1.6929 -1.0621 28000TIP3 H240575 1.610 1.513 2.026 -0.6479 1.2749 1.6984 28001TIP3 OH240576 8.484 3.237 0.872 0.1303 -0.1098 0.2517 28001TIP3 H140577 8.425 3.258 0.944 -0.8469 0.7834 -0.7741 28001TIP3 H240578 8.488 3.141 0.871 0.3210 -0.1397 1.5867 28002TIP3 OH240579 2.556 6.528 11.323 -0.2342 0.0216 -0.2544 28002TIP3 H140580 2.621 6.508 11.390 -0.7759 0.8082 0.5196 28002TIP3 H240581 2.594 6.601 11.274 -0.1244 -0.1299 -0.3964 28003TIP3 OH240582 6.029 10.804 11.912 0.6796 0.1054 -0.4847 28003TIP3 H140583 6.027 10.816 11.817 -0.3749 1.5687 -0.3096 28003TIP3 H240584 6.064 10.886 11.946 -0.3130 0.1695 0.4421 28004TIP3 OH240585 9.521 6.252 10.966 -0.1079 -0.4309 -0.2757 28004TIP3 H140586 9.502 6.219 11.054 -0.1377 -0.1923 -0.1906 28004TIP3 H240587 9.462 6.204 10.908 0.3400 -1.0338 -0.2433 28005TIP3 OH240588 6.006 8.820 0.916 -0.2504 0.0057 -0.4076 28005TIP3 H140589 5.965 8.734 0.930 -1.6575 0.7785 0.4767 28005TIP3 H240590 6.090 8.814 0.962 0.0647 -1.1789 -1.1034 28006TIP3 OH240591 1.052 8.254 9.687 0.0591 0.2344 -0.4182 28006TIP3 H140592 1.057 8.349 9.674 -0.4599 0.3483 0.1770 28006TIP3 H240593 0.963 8.231 9.661 0.3322 -0.1721 -1.0227 28007TIP3 OH240594 11.140 5.418 9.822 0.2819 0.0868 -0.0543 28007TIP3 H140595 11.156 5.508 9.795 0.3889 -0.5425 -2.2259 28007TIP3 H240596 11.174 5.364 9.750 -1.8714 -1.6191 0.1096 28008TIP3 OH240597 11.242 0.969 3.270 0.3986 0.2517 0.0844 28008TIP3 H140598 11.286 1.050 3.295 2.0646 -0.4459 -0.4347 28008TIP3 H240599 11.312 0.913 3.237 -0.9061 -0.9262 -0.7966 28009TIP3 OH240600 3.429 2.113 7.973 0.2705 -0.7026 0.8524 28009TIP3 H140601 3.351 2.061 7.996 -1.4565 1.1534 -0.4927 28009TIP3 H240602 3.461 2.073 7.892 -1.0498 0.2505 -0.1750 28010TIP3 OH240603 6.476 11.510 12.043 -0.2952 -0.6066 -0.0931 28010TIP3 H140604 6.418 11.440 12.012 -0.2582 -0.1883 -1.1186 28010TIP3 H240605 6.538 11.465 12.100 -1.0392 -1.2134 0.2630 28011TIP3 OH240606 4.808 0.775 13.159 -0.5204 -0.5420 -0.5769 28011TIP3 H140607 4.817 0.824 13.078 0.7907 -0.3092 -0.3131 28011TIP3 H240608 4.745 0.825 13.211 1.4164 1.3972 0.0399 28012TIP3 OH240609 0.838 10.886 4.859 0.1131 -0.9489 -0.1066 28012TIP3 H140610 0.899 10.880 4.785 1.0383 1.3854 0.3974 28012TIP3 H240611 0.890 10.861 4.935 0.3934 0.7167 0.2789 28013TIP3 OH240612 0.875 0.385 9.215 0.2167 0.7015 -0.1721 28013TIP3 H140613 0.953 0.361 9.265 -0.2736 -0.7553 -0.0577 28013TIP3 H240614 0.880 0.480 9.207 1.3678 0.7565 0.8747 28014TIP3 OH240615 4.684 1.231 4.783 0.1819 0.5095 0.8320 28014TIP3 H140616 4.771 1.253 4.752 0.2953 -0.9675 0.0015 28014TIP3 H240617 4.699 1.181 4.863 0.0769 0.5373 0.8691 28015TIP3 OH240618 5.088 4.134 12.734 -0.0649 0.2310 -0.3415 28015TIP3 H140619 5.138 4.204 12.777 0.0166 1.8255 -2.8388 28015TIP3 H240620 5.125 4.130 12.645 -0.0407 -3.0676 -0.3039 28016TIP3 OH240621 5.151 7.638 10.031 0.1901 -0.6119 0.2501 28016TIP3 H140622 5.225 7.676 10.079 0.1441 -0.5032 0.2356 28016TIP3 H240623 5.174 7.546 10.022 0.7905 -0.3900 -0.6244 28017TIP3 OH240624 6.909 8.885 2.613 0.2403 -0.0450 -0.0816 28017TIP3 H140625 6.925 8.936 2.534 1.3137 0.6697 0.5733 28017TIP3 H240626 6.955 8.802 2.599 0.6429 0.1835 -0.0935 28018TIP3 OH240627 6.056 11.666 3.383 0.3372 -0.0102 -0.2362 28018TIP3 H140628 6.098 11.640 3.465 -0.2668 -0.3926 -0.0390 28018TIP3 H240629 6.003 11.590 3.358 0.3655 0.1716 -0.8823 28019TIP3 OH240630 1.813 8.772 11.324 -0.2268 0.7235 -0.2141 28019TIP3 H140631 1.900 8.783 11.285 -0.1181 0.8886 0.0719 28019TIP3 H240632 1.752 8.786 11.252 0.0033 -0.1343 -0.5868 28020TIP3 OH240633 0.904 10.317 10.891 0.2338 0.1555 -0.1935 28020TIP3 H140634 0.924 10.393 10.837 -1.0945 0.3113 -0.4865 28020TIP3 H240635 0.901 10.350 10.980 0.1411 0.3410 -0.2670 28021TIP3 OH240636 7.982 0.472 3.102 0.3534 -0.0099 0.7451 28021TIP3 H140637 8.000 0.392 3.052 -1.4825 -0.7083 1.1173 28021TIP3 H240638 8.063 0.522 3.097 0.8461 -0.8824 -1.3797 28022TIP3 OH240639 9.246 10.762 11.181 0.7157 -0.0298 -0.0715 28022TIP3 H140640 9.169 10.749 11.237 1.3073 0.6997 0.9678 28022TIP3 H240641 9.218 10.825 11.116 1.3152 3.0543 2.4020 28023TIP3 OH240642 9.141 2.559 1.230 -0.4341 -0.3550 -0.0064 28023TIP3 H140643 9.214 2.531 1.285 0.7399 -1.5844 -2.0672 28023TIP3 H240644 9.063 2.528 1.277 0.3062 0.8424 2.1541 28024TIP3 OH240645 8.787 0.568 2.676 0.4124 -0.5879 -0.1481 28024TIP3 H140646 8.710 0.518 2.704 0.4674 0.3275 1.7856 28024TIP3 H240647 8.799 0.543 2.584 -0.7304 -2.5865 0.1822 28025TIP3 OH240648 10.379 8.844 1.285 0.4310 -0.0431 -0.0646 28025TIP3 H140649 10.357 8.827 1.377 1.9566 1.4897 0.6555 28025TIP3 H240650 10.341 8.771 1.237 -1.4058 -0.3069 1.6432 28026TIP3 OH240651 7.524 10.894 1.242 -0.0638 0.0522 -0.1899 28026TIP3 H140652 7.520 10.817 1.186 0.8955 -0.0565 -0.1267 28026TIP3 H240653 7.574 10.958 1.192 1.7244 -0.4029 0.8993 28027TIP3 OH240654 10.903 11.574 8.245 -0.5541 0.6775 -0.1671 28027TIP3 H140655 10.901 11.655 8.193 0.3398 0.4719 -0.5524 28027TIP3 H240656 10.825 11.578 8.299 -0.4105 1.9157 -0.0251 28028TIP3 OH240657 0.539 0.452 11.057 -0.3509 -0.2264 -0.6358 28028TIP3 H140658 0.486 0.528 11.031 0.3642 0.5758 0.1892 28028TIP3 H240659 0.502 0.425 11.141 0.3146 0.1171 -0.2281 28029TIP3 OH240660 4.811 1.340 11.008 -0.2622 0.4287 0.1002 28029TIP3 H140661 4.721 1.374 11.008 0.1675 1.6328 -0.3952 28029TIP3 H240662 4.804 1.254 11.050 -2.1910 -0.9995 -2.7782 28030TIP3 OH240663 1.625 9.090 12.957 0.1751 -0.2238 0.4016 28030TIP3 H140664 1.592 9.151 13.023 0.6525 0.2328 0.2279 28030TIP3 H240665 1.573 9.011 12.970 0.9801 -0.5341 2.0377 28031TIP3 OH240666 10.442 7.049 0.889 0.4487 0.3555 -0.1485 28031TIP3 H140667 10.374 6.996 0.848 0.0192 0.3024 0.6244 28031TIP3 H240668 10.420 7.139 0.866 -1.9312 0.7105 2.9097 28032TIP3 OH240669 11.054 0.366 8.572 0.6030 -0.5123 0.7502 28032TIP3 H140670 11.010 0.413 8.502 0.7491 -0.8811 0.4053 28032TIP3 H240671 10.986 0.349 8.638 0.9200 1.7872 1.7495 28033TIP3 OH240672 9.655 11.136 8.737 -0.1033 0.0292 -0.4892 28033TIP3 H140673 9.622 11.051 8.765 0.2336 -0.2912 -1.0405 28033TIP3 H240674 9.687 11.177 8.818 -0.2633 -0.3662 -0.2213 28034TIP3 OH240675 11.787 3.259 10.616 0.0301 0.8823 -0.3665 28034TIP3 H140676 11.728 3.262 10.541 1.6140 1.0797 -1.6646 28034TIP3 H240677 11.734 3.288 10.690 -1.1117 2.5368 -1.7548 28035TIP3 OH240678 5.804 8.743 2.259 -0.3123 0.1645 -0.3852 28035TIP3 H140679 5.761 8.662 2.287 0.7777 -0.2269 0.2062 28035TIP3 H240680 5.812 8.795 2.339 2.2087 -0.6762 0.0128 28036TIP3 OH240681 8.176 2.754 4.698 0.3861 0.2599 0.2345 28036TIP3 H140682 8.207 2.845 4.704 0.2571 0.4948 -1.9475 28036TIP3 H240683 8.081 2.761 4.692 0.1401 -0.2215 2.5299 28037TIP3 OH240684 3.524 10.869 9.740 0.2297 -0.4789 -0.0493 28037TIP3 H140685 3.573 10.938 9.785 -2.8247 0.8062 1.6525 28037TIP3 H240686 3.502 10.807 9.810 -2.1471 0.0253 -0.2787 28038TIP3 OH240687 7.699 7.140 9.793 -0.2477 0.8674 0.5225 28038TIP3 H140688 7.655 7.055 9.796 -0.9226 1.2385 1.5837 28038TIP3 H240689 7.758 7.133 9.717 -2.1631 0.3880 -1.0104 28039TIP3 OH240690 6.992 7.258 12.368 -0.3697 -0.1620 0.3321 28039TIP3 H140691 6.976 7.300 12.283 -0.2509 -1.0089 -0.1232 28039TIP3 H240692 7.026 7.328 12.423 -0.3242 0.3756 -0.3592 28040TIP3 OH240693 8.815 6.471 10.549 -0.4112 0.0634 0.4036 28040TIP3 H140694 8.800 6.502 10.460 0.4986 0.4997 0.3969 28040TIP3 H240695 8.728 6.472 10.589 -0.8755 -0.4241 -0.5590 28041TIP3 OH240696 7.633 4.934 12.900 -0.3553 -0.1394 -0.0315 28041TIP3 H140697 7.650 5.028 12.888 -0.3351 -0.3094 -1.5448 28041TIP3 H240698 7.717 4.892 12.885 -0.1042 -0.3537 1.7659 28042TIP3 OH240699 11.733 4.926 12.205 0.1026 0.0878 0.2271 28042TIP3 H140700 11.801 4.882 12.154 0.4992 -0.1052 0.9062 28042TIP3 H240701 11.745 4.894 12.294 0.2461 1.3836 0.7012 28043TIP3 OH240702 8.344 0.473 0.434 -0.4134 0.5075 -0.2156 28043TIP3 H140703 8.423 0.421 0.422 -0.9167 -0.1557 -0.7733 28043TIP3 H240704 8.280 0.433 0.375 -1.2257 0.8960 0.3742 28044TIP3 OH240705 1.529 10.403 0.844 -0.4833 0.3840 0.6034 28044TIP3 H140706 1.580 10.346 0.785 0.8529 -0.0200 2.0779 28044TIP3 H240707 1.534 10.489 0.803 -0.4781 -0.0868 -0.4212 28045TIP3 OH240708 6.935 8.248 3.223 -0.4619 -0.9988 -0.1632 28045TIP3 H140709 6.912 8.326 3.173 -1.3605 -1.2423 -0.1441 28045TIP3 H240710 6.874 8.249 3.297 1.2560 -0.2838 1.3228 28046TIP3 OH240711 6.744 5.953 9.729 -0.3571 -1.1295 0.2194 28046TIP3 H140712 6.714 5.926 9.642 -1.2358 -1.3343 0.5771 28046TIP3 H240713 6.735 6.048 9.729 1.5408 -0.9035 -0.5959 28047TIP3 OH240714 10.817 1.475 11.075 0.2583 -0.8603 0.1116 28047TIP3 H140715 10.856 1.560 11.094 0.8987 -0.8508 -1.0967 28047TIP3 H240716 10.796 1.479 10.981 1.2251 -2.3614 -0.2041 28048TIP3 OH240717 10.092 3.497 11.286 -0.2147 0.0045 -0.3813 28048TIP3 H140718 10.001 3.527 11.284 0.2387 1.4665 -1.7346 28048TIP3 H240719 10.108 3.477 11.378 -1.7989 0.0517 -0.0563 28049TIP3 OH240720 9.137 5.780 1.853 0.2610 0.6165 0.1761 28049TIP3 H140721 9.065 5.720 1.873 1.1904 -1.2500 -1.7178 28049TIP3 H240722 9.094 5.858 1.818 -0.9075 0.3159 0.8731 28050TIP3 OH240723 0.185 7.206 0.931 0.1204 -0.1449 -0.3560 28050TIP3 H140724 0.178 7.113 0.950 -1.2844 0.1626 0.8142 28050TIP3 H240725 0.279 7.224 0.933 0.2936 -0.9094 2.6555 28051TIP3 OH240726 7.026 6.028 10.156 0.2671 -0.5964 0.4040 28051TIP3 H140727 7.103 6.019 10.099 1.3408 -0.6885 1.8102 28051TIP3 H240728 6.995 5.939 10.169 -0.1126 -0.5547 -0.2120 28052TIP3 OH240729 3.798 11.751 2.813 0.0788 -0.4194 0.5293 28052TIP3 H140730 3.883 11.717 2.786 0.3746 1.0084 -0.4872 28052TIP3 H240731 3.795 11.839 2.776 -0.6178 0.7066 3.0115 28053TIP3 OH240732 2.063 8.829 10.785 -0.1674 0.1089 0.5122 28053TIP3 H140733 2.104 8.911 10.757 -0.6735 -0.2104 -1.3124 28053TIP3 H240734 2.136 8.769 10.800 0.1610 -0.1775 -1.8025 28054TIP3 OH240735 0.937 8.214 0.230 -0.1486 0.2109 -0.0687 28054TIP3 H140736 0.850 8.189 0.198 0.2181 0.1862 -1.0837 28054TIP3 H240737 0.955 8.297 0.186 -0.0748 0.7449 0.9292 28055TIP3 OH240738 6.157 9.870 12.953 0.3530 0.2156 0.2837 28055TIP3 H140739 6.120 9.886 12.867 -1.8020 0.0815 1.1132 28055TIP3 H240740 6.192 9.781 12.948 -0.9269 -0.2938 -0.1262 28056TIP3 OH240741 8.023 7.387 13.141 -0.2360 0.0671 0.5327 28056TIP3 H140742 7.982 7.333 13.209 -0.9752 -0.8053 -0.5513 28056TIP3 H240743 7.969 7.371 13.063 0.2881 1.4224 -0.1358 28057TIP3 OH240744 1.280 8.634 2.205 -0.2188 0.1437 0.1635 28057TIP3 H140745 1.245 8.700 2.145 1.1329 0.0851 -0.7297 28057TIP3 H240746 1.352 8.679 2.250 -1.0730 0.1194 1.6190 28058TIP3 OH240747 11.749 8.211 10.021 -0.1627 -0.1377 -0.0535 28058TIP3 H140748 11.706 8.259 10.092 1.1483 0.7009 0.1905 28058TIP3 H240749 11.837 8.248 10.016 0.9369 -2.5043 0.1533 28059TIP3 OH240750 0.472 3.268 1.283 0.4940 0.0705 -0.1188 28059TIP3 H140751 0.496 3.343 1.228 2.2223 -0.6197 -0.3748 28059TIP3 H240752 0.450 3.199 1.220 1.9274 -0.5491 0.0144 28060TIP3 OH240753 10.240 11.654 2.795 0.6627 -0.0233 0.5220 28060TIP3 H140754 10.194 11.629 2.715 0.6284 -1.3775 0.9432 28060TIP3 H240755 10.178 11.708 2.843 -0.2174 -1.1647 0.7097 28061TIP3 OH240756 3.306 4.491 9.699 0.0571 -0.4191 -0.4198 28061TIP3 H140757 3.387 4.462 9.657 2.0094 2.5246 0.9648 28061TIP3 H240758 3.325 4.488 9.793 -0.7351 1.9985 -0.1165 28062TIP3 OH240759 3.645 1.280 2.829 -0.3045 0.3802 -1.3350 28062TIP3 H140760 3.682 1.229 2.901 -0.3638 -1.7968 -2.7534 28062TIP3 H240761 3.554 1.296 2.855 -1.3451 -3.2445 -2.2048 28063TIP3 OH240762 7.269 4.605 12.047 -0.4572 0.1368 0.1956 28063TIP3 H140763 7.272 4.659 12.126 0.0328 -1.5611 1.4008 28063TIP3 H240764 7.319 4.655 11.982 0.3768 0.9367 1.3992 28064TIP3 OH240765 4.092 7.184 1.737 -0.1068 -0.0942 0.3646 28064TIP3 H140766 4.041 7.113 1.777 -2.4274 1.3550 0.1028 28064TIP3 H240767 4.141 7.222 1.810 -0.5399 -0.5459 0.8989 28065TIP3 OH240768 3.566 11.300 9.132 0.2691 -0.0460 0.8023 28065TIP3 H140769 3.576 11.261 9.219 -0.5570 -0.5586 0.6851 28065TIP3 H240770 3.616 11.242 9.074 1.2699 0.6009 1.0014 28066TIP3 OH240771 3.059 2.618 11.013 -0.3963 0.0215 0.4508 28066TIP3 H140772 2.991 2.592 11.075 -1.1068 0.4164 -0.1549 28066TIP3 H240773 3.043 2.564 10.936 0.3978 -0.3643 0.5349 28067TIP3 OH240774 2.352 5.429 10.717 -0.4465 -0.8620 -0.3196 28067TIP3 H140775 2.272 5.409 10.669 -1.0129 -1.6148 0.8943 28067TIP3 H240776 2.419 5.439 10.649 -1.6028 0.0881 -1.3735 28068TIP3 OH240777 6.369 2.532 2.745 -0.4209 0.2624 -0.1572 28068TIP3 H140778 6.456 2.542 2.784 -1.0725 -0.1282 1.4950 28068TIP3 H240779 6.351 2.438 2.750 -1.0032 0.3574 -0.3609 28069TIP3 OH240780 1.138 6.586 10.032 0.2738 0.2227 -0.5438 28069TIP3 H140781 1.141 6.672 9.991 -0.7321 -0.0446 -1.2436 28069TIP3 H240782 1.214 6.583 10.090 1.1145 1.0404 -1.5756 28070TIP3 OH240783 0.191 7.210 1.815 0.3373 0.5338 -0.2091 28070TIP3 H140784 0.210 7.293 1.859 -0.0880 0.8473 -0.6120 28070TIP3 H240785 0.103 7.221 1.780 -0.1340 -0.4720 0.6247 28071TIP3 OH240786 4.153 6.993 2.315 -0.2305 -0.1621 -0.8829 28071TIP3 H140787 4.193 7.074 2.349 -0.7873 -0.4152 0.4370 28071TIP3 H240788 4.188 6.985 2.226 1.6149 0.3445 -0.2654 28072TIP3 OH240789 2.760 1.082 10.328 -0.3219 0.3340 0.1763 28072TIP3 H140790 2.751 1.164 10.376 1.1508 0.3774 0.4298 28072TIP3 H240791 2.672 1.062 10.297 -0.8710 1.5087 0.9259 28073TIP3 OH240792 0.140 9.166 9.277 0.1458 -0.3377 0.3498 28073TIP3 H140793 0.094 9.083 9.275 0.6225 -0.6102 0.4388 28073TIP3 H240794 0.078 9.228 9.317 0.1446 -0.8754 1.2036 28074TIP3 OH240795 6.632 1.475 4.224 0.2266 -0.3716 0.3525 28074TIP3 H140796 6.682 1.398 4.250 -2.0302 -1.5331 1.5821 28074TIP3 H240797 6.564 1.441 4.166 -0.3787 0.7887 0.3452 28075TIP3 OH240798 0.616 8.039 10.088 -0.0956 -0.0388 0.4500 28075TIP3 H140799 0.606 8.092 10.009 0.4707 -0.8232 -0.1613 28075TIP3 H240800 0.575 8.091 10.157 1.4787 1.7462 0.1275 28076TIP3 OH240801 6.561 9.481 9.201 0.1225 0.1055 0.2342 28076TIP3 H140802 6.617 9.420 9.249 0.3185 0.8307 0.9639 28076TIP3 H240803 6.574 9.459 9.109 0.8888 -0.3553 0.4440 28077TIP3 OH240804 10.423 8.712 8.186 -0.6467 -0.2626 -0.0637 28077TIP3 H140805 10.424 8.622 8.219 -0.3560 -0.1848 0.1422 28077TIP3 H240806 10.335 8.722 8.148 -1.6200 0.1929 2.1739 28078TIP3 OH240807 0.516 9.109 11.462 0.7024 -0.1900 0.2465 28078TIP3 H140808 0.563 9.027 11.478 -0.0740 -0.5309 0.8679 28078TIP3 H240809 0.544 9.137 11.375 0.4900 -1.4623 -0.2525 28079TIP3 OH240810 6.060 3.085 4.216 -0.5401 0.2535 0.4018 28079TIP3 H140811 6.081 3.063 4.307 0.1704 -1.9303 -0.2305 28079TIP3 H240812 5.968 3.062 4.207 -0.7263 0.8785 0.6740 28080TIP3 OH240813 5.753 4.009 11.841 0.0098 -0.0292 0.2685 28080TIP3 H140814 5.686 4.031 11.776 0.5561 -2.6741 -1.3654 28080TIP3 H240815 5.803 4.089 11.852 -0.7563 0.8170 -1.8484 28081TIP3 OH240816 4.558 3.095 1.595 -0.4675 0.0488 0.3721 28081TIP3 H140817 4.539 3.168 1.536 -0.1864 0.4964 0.8243 28081TIP3 H240818 4.540 3.130 1.683 1.1808 0.1071 0.7284 28082TIP3 OH240819 8.994 9.394 3.500 -0.1479 0.6747 0.0471 28082TIP3 H140820 8.902 9.418 3.490 -0.2006 0.4145 -0.1201 28082TIP3 H240821 9.014 9.344 3.420 -0.2746 -0.5312 0.7519 28083TIP3 OH240822 5.495 5.829 0.775 0.6455 0.3269 -0.6957 28083TIP3 H140823 5.482 5.873 0.692 -1.0844 -0.1083 -0.7122 28083TIP3 H240824 5.452 5.744 0.764 0.8621 0.0460 0.4441 28084TIP3 OH240825 9.999 5.658 11.240 -0.2551 -0.4130 -0.0972 28084TIP3 H140826 10.085 5.695 11.260 -0.0844 -0.1161 -1.2725 28084TIP3 H240827 9.988 5.672 11.146 -2.4384 1.3623 0.3183 28085TIP3 OH240828 7.168 1.548 1.911 -0.1448 0.2859 -0.0066 28085TIP3 H140829 7.098 1.581 1.854 -0.8736 -2.1696 -0.6509 28085TIP3 H240830 7.134 1.562 2.000 -0.7437 0.5892 -0.2742 28086TIP3 OH240831 4.625 2.078 4.121 -0.3178 -0.0775 -0.2165 28086TIP3 H140832 4.598 2.162 4.082 0.0673 0.4180 0.5676 28086TIP3 H240833 4.720 2.083 4.125 -0.1281 -1.3197 -1.8335 28087TIP3 OH240834 9.688 6.933 1.259 -0.0020 0.6640 0.0286 28087TIP3 H140835 9.732 6.959 1.340 -0.3593 0.0077 0.4498 28087TIP3 H240836 9.615 6.877 1.289 -0.6701 1.1327 -0.6928 28088TIP3 OH240837 7.800 10.362 1.956 0.0429 -0.3037 0.7161 28088TIP3 H140838 7.833 10.452 1.965 -2.4609 0.5673 2.4544 28088TIP3 H240839 7.791 10.331 2.046 -0.5126 -1.7511 0.1877 28089TIP3 OH240840 1.428 6.002 11.020 -0.1351 0.3132 0.7364 28089TIP3 H140841 1.344 5.974 10.984 -0.2210 1.3108 0.1368 28089TIP3 H240842 1.449 5.936 11.086 -2.1077 0.8214 1.9591 28090TIP3 OH240843 5.000 6.960 3.571 -0.0447 0.1921 0.4082 28090TIP3 H140844 4.957 6.874 3.573 -0.9789 0.6386 0.0066 28090TIP3 H240845 4.939 7.019 3.615 0.4529 0.7127 0.4100 28091TIP3 OH240846 11.728 0.452 4.029 -0.1914 -0.0890 -0.5746 28091TIP3 H140847 11.678 0.371 4.022 -0.5394 0.1885 -1.4600 28091TIP3 H240848 11.732 0.470 4.123 1.7413 -2.2436 -0.1546 28092TIP3 OH240849 11.607 5.740 9.064 -0.4159 0.2385 -0.5819 28092TIP3 H140850 11.688 5.791 9.055 1.0144 -1.6113 0.7826 28092TIP3 H240851 11.563 5.749 8.980 1.2367 1.2923 -1.3899 28093TIP3 OH240852 2.774 4.098 9.006 -0.7263 -0.2896 -0.1128 28093TIP3 H140853 2.859 4.055 9.001 -1.1376 -1.2146 0.7193 28093TIP3 H240854 2.712 4.032 8.977 -1.4159 -0.4523 1.6242 28094TIP3 OH240855 8.944 8.050 8.178 0.6266 0.4538 -0.1724 28094TIP3 H140856 8.940 7.955 8.167 0.4564 0.6472 -2.0120 28094TIP3 H240857 9.037 8.071 8.171 0.5689 0.5237 -0.7405 28095TIP3 OH240858 5.407 5.013 13.135 -0.5272 -0.1634 -0.0263 28095TIP3 H140859 5.410 4.921 13.160 0.0133 -0.4479 -1.0768 28095TIP3 H240860 5.325 5.045 13.171 0.4500 -0.3584 2.5965 28096TIP3 OH240861 1.036 0.694 10.462 -0.1859 0.0926 -0.1618 28096TIP3 H140862 1.052 0.788 10.450 0.0310 0.3453 1.8525 28096TIP3 H240863 0.996 0.687 10.549 0.0111 -1.7160 -0.1841 28097TIP3 OH240864 4.895 3.126 2.142 -0.0497 0.2047 -0.1708 28097TIP3 H140865 4.844 3.048 2.117 -1.5744 0.7028 1.2028 28097TIP3 H240866 4.930 3.159 2.060 -3.4780 0.8489 -1.5325 28098TIP3 OH240867 8.539 4.172 11.215 -0.2969 0.4137 0.7261 28098TIP3 H140868 8.572 4.243 11.160 -3.3216 0.6008 -1.0941 28098TIP3 H240869 8.600 4.100 11.201 0.1566 1.1138 -1.3188 28099TIP3 OH240870 6.955 8.823 5.202 0.5621 0.5701 -0.1741 28099TIP3 H140871 6.957 8.728 5.202 -0.9940 0.5249 0.2129 28099TIP3 H240872 6.863 8.846 5.211 0.6718 2.1228 -2.1699 28100TIP3 OH240873 5.649 0.314 9.017 0.2732 0.3133 0.6082 28100TIP3 H140874 5.717 0.367 8.975 0.1661 -0.1936 -0.2300 28100TIP3 H240875 5.604 0.272 8.944 -1.1102 0.8312 1.1276 28101TIP3 OH240876 6.924 8.316 9.806 -0.0262 -0.3850 -0.4542 28101TIP3 H140877 6.996 8.368 9.772 0.1905 -1.0963 -1.1048 28101TIP3 H240878 6.927 8.234 9.756 -1.6083 -0.2173 -0.8730 28102TIP3 OH240879 11.542 7.704 11.394 0.2617 -0.3666 0.2608 28102TIP3 H140880 11.506 7.740 11.313 -1.9201 -0.2819 1.1964 28102TIP3 H240881 11.576 7.781 11.441 1.0008 -0.3442 -0.2864 28103TIP3 OH240882 11.647 10.457 4.730 0.4537 0.3600 0.4813 28103TIP3 H140883 11.722 10.482 4.677 0.3873 -1.1485 -0.3834 28103TIP3 H240884 11.664 10.366 4.755 -1.7307 -0.5494 -0.9832 28104TIP3 OH240885 4.638 7.964 4.203 -0.5248 -0.2915 -0.1237 28104TIP3 H140886 4.559 7.964 4.257 -0.0944 -0.2620 0.5174 28104TIP3 H240887 4.634 7.881 4.156 -1.4226 0.1319 -0.8341 28105TIP3 OH240888 9.408 10.889 10.384 -0.0773 0.1523 -0.2522 28105TIP3 H140889 9.357 10.845 10.315 0.4695 0.1699 -0.6696 28105TIP3 H240890 9.453 10.818 10.430 -0.9354 0.0766 0.5097 28106TIP3 OH240891 10.082 5.307 3.356 -0.1595 0.3498 0.2208 28106TIP3 H140892 10.064 5.243 3.424 -0.4065 -0.3037 -0.4452 28106TIP3 H240893 10.012 5.294 3.291 -1.4989 2.7630 1.0696 28107TIP3 OH240894 5.662 9.784 10.237 0.1429 -0.2946 0.0927 28107TIP3 H140895 5.656 9.879 10.233 -2.2190 -0.4028 -0.8862 28107TIP3 H240896 5.662 9.756 10.145 1.5089 -1.2431 0.3444 28108TIP3 OH240897 3.856 6.950 8.599 0.1976 -0.5905 -0.4319 28108TIP3 H140898 3.919 7.015 8.569 -0.8748 0.9249 0.4318 28108TIP3 H240899 3.780 6.964 8.542 -0.0763 -1.0297 -0.1749 28109TIP3 OH240900 10.699 0.237 12.233 -0.0132 0.2275 -0.2547 28109TIP3 H140901 10.749 0.319 12.236 2.4216 -1.1803 1.0536 28109TIP3 H240902 10.739 0.186 12.164 1.1888 -1.3570 1.5137 28110TIP3 OH240903 7.645 1.601 11.369 -0.1928 0.4529 0.6898 28110TIP3 H140904 7.595 1.666 11.419 -1.6891 0.9804 -1.3645 28110TIP3 H240905 7.732 1.640 11.360 -0.3150 0.9767 1.6667 28111TIP3 OH240906 1.695 10.835 9.754 -0.1942 -0.2879 0.4902 28111TIP3 H140907 1.724 10.766 9.813 -0.3346 0.1746 1.1210 28111TIP3 H240908 1.750 10.827 9.677 0.7040 -0.2636 1.1152 28112TIP3 OH240909 3.986 1.861 1.973 -0.0514 -0.4421 -0.2486 28112TIP3 H140910 3.913 1.922 1.983 0.9448 0.5553 1.6674 28112TIP3 H240911 3.957 1.798 1.908 -2.4480 0.1492 0.1572 28113TIP3 OH240912 11.389 9.556 9.086 -0.7213 -0.3209 0.4225 28113TIP3 H140913 11.466 9.504 9.062 -1.5989 -0.3049 -2.8820 28113TIP3 H240914 11.385 9.549 9.182 3.7016 0.2320 0.8753 28114TIP3 OH240915 0.547 3.537 0.590 -0.0918 0.1518 0.1281 28114TIP3 H140916 0.500 3.575 0.664 -1.5225 -0.2030 -0.5495 28114TIP3 H240917 0.628 3.588 0.584 0.2222 -0.0347 2.1113 28115TIP3 OH240918 9.636 2.374 2.612 -0.3798 -0.4803 0.3119 28115TIP3 H140919 9.617 2.341 2.525 -0.5440 1.3612 -0.4118 28115TIP3 H240920 9.729 2.355 2.626 0.0273 0.4880 -0.9064 28116TIP3 OH240921 6.286 11.755 2.067 -0.0801 0.2457 -0.1242 28116TIP3 H140922 6.336 11.811 2.007 0.1041 0.0227 -0.1800 28116TIP3 H240923 6.271 11.675 2.017 2.2687 -0.9838 0.9854 28117TIP3 OH240924 9.515 9.397 2.492 0.5491 0.6922 0.0433 28117TIP3 H140925 9.477 9.448 2.420 0.8158 0.5732 -0.1839 28117TIP3 H240926 9.440 9.354 2.532 0.6453 -1.4696 -1.9009 28118TIP3 OH240927 2.123 1.274 1.785 0.1038 -0.0209 0.2720 28118TIP3 H140928 2.156 1.263 1.874 -1.6339 -2.4035 0.7252 28118TIP3 H240929 2.177 1.214 1.733 0.7949 1.0085 -0.2187 28119TIP3 OH240930 0.282 9.897 13.068 -0.6447 0.2398 -0.1134 28119TIP3 H140931 0.301 9.991 13.070 0.0425 0.1304 -1.0033 28119TIP3 H240932 0.255 9.877 13.157 0.7957 0.9576 0.5177 28120TIP3 OH240933 8.003 8.920 3.158 -0.2067 0.1431 -0.6073 28120TIP3 H140934 7.967 8.866 3.087 0.4584 0.3287 -1.0955 28120TIP3 H240935 8.060 8.860 3.207 -0.0197 0.2235 -0.7266 28121TIP3 OH240936 11.434 0.182 0.427 0.0057 -0.1022 -0.1856 28121TIP3 H140937 11.423 0.268 0.467 -0.8728 1.3116 -3.1455 28121TIP3 H240938 11.527 0.163 0.435 0.0005 0.4675 1.6420 28122TIP3 OH240939 4.864 10.150 3.583 0.0442 0.0523 -0.2780 28122TIP3 H140940 4.878 10.058 3.561 0.5880 0.3642 -1.2838 28122TIP3 H240941 4.913 10.163 3.665 2.2691 0.1022 -1.5469 28123TIP3 OH240942 6.958 8.926 11.215 -0.4103 0.8000 0.0711 28123TIP3 H140943 6.977 8.847 11.267 -0.8116 0.2908 -0.5362 28123TIP3 H240944 7.036 8.938 11.160 -0.3439 0.8299 0.1715 28124TIP3 OH240945 2.101 4.369 8.631 -0.5557 -0.0253 0.2793 28124TIP3 H140946 2.043 4.293 8.624 -1.1686 0.3733 0.9162 28124TIP3 H240947 2.164 4.357 8.560 0.7002 -2.2581 1.6442 28125TIP3 OH240948 4.186 7.849 3.120 0.2093 -0.0665 0.7987 28125TIP3 H140949 4.140 7.816 3.197 1.0037 1.5655 2.0213 28125TIP3 H240950 4.123 7.838 3.049 -0.5404 -1.6244 1.6396 28126TIP3 OH240951 5.598 0.575 9.745 0.6670 -0.0179 0.2370 28126TIP3 H140952 5.688 0.546 9.759 0.4721 -2.1208 -2.1571 28126TIP3 H240953 5.558 0.571 9.832 2.8872 1.1483 1.3835 28127TIP3 OH240954 6.927 8.683 3.497 1.1427 -0.2240 -0.6584 28127TIP3 H140955 6.967 8.598 3.514 0.2351 -0.3667 0.9969 28127TIP3 H240956 6.992 8.746 3.528 0.8513 -0.4029 0.3574 28128TIP3 OH240957 11.067 9.896 13.160 -0.2612 0.3241 0.6728 28128TIP3 H140958 10.982 9.928 13.129 -0.3502 -1.8040 -1.4914 28128TIP3 H240959 11.045 9.830 13.226 -0.4059 -1.1158 -0.7576 28129TIP3 OH240960 4.747 5.583 0.142 0.3689 0.4424 0.9032 28129TIP3 H140961 4.786 5.624 0.064 0.7713 -0.2432 0.7310 28129TIP3 H240962 4.653 5.584 0.125 0.5139 -0.8751 -0.2212 28130TIP3 OH240963 1.625 10.899 2.667 0.4708 -0.4069 1.0229 28130TIP3 H140964 1.619 10.834 2.737 0.4734 -0.9863 0.5043 28130TIP3 H240965 1.654 10.979 2.710 -0.0482 -0.6056 1.7669 28131TIP3 OH240966 9.705 0.753 13.146 0.1051 -0.2442 -0.5596 28131TIP3 H140967 9.756 0.757 13.065 -0.6697 -0.7593 -1.0812 28131TIP3 H240968 9.655 0.672 13.139 -0.8382 0.2887 -0.0904 28132TIP3 OH240969 2.858 8.848 9.664 0.3602 -0.0537 0.3522 28132TIP3 H140970 2.768 8.862 9.636 0.4451 -0.8541 -0.3853 28132TIP3 H240971 2.902 8.931 9.646 -0.4831 0.7690 1.8841 28133TIP3 OH240972 3.127 9.495 1.697 -0.5992 0.1715 0.4778 28133TIP3 H140973 3.086 9.474 1.613 -0.6329 2.1196 -0.0559 28133TIP3 H240974 3.203 9.548 1.673 -0.0648 -0.0342 1.6514 28134TIP3 OH240975 11.165 3.887 10.871 0.2393 -0.1695 -0.0089 28134TIP3 H140976 11.216 3.883 10.790 -1.5589 -1.6186 -1.1579 28134TIP3 H240977 11.076 3.908 10.842 -0.8256 -2.3912 1.3420 28135TIP3 OH240978 0.592 5.588 1.083 0.3908 0.4160 0.2536 28135TIP3 H140979 0.563 5.652 1.148 -2.3170 0.0969 -0.5150 28135TIP3 H240980 0.589 5.636 1.000 -0.3005 -0.3115 -0.1490 28136TIP3 OH240981 5.760 6.864 0.860 -0.3671 -0.4856 -0.0760 28136TIP3 H140982 5.721 6.827 0.781 1.5281 -1.9893 -0.3942 28136TIP3 H240983 5.845 6.897 0.830 0.3079 -0.9423 1.2711 28137TIP3 OH240984 2.622 0.783 1.167 -0.6708 -0.5468 0.5339 28137TIP3 H140985 2.694 0.756 1.223 -0.5696 -1.9213 -0.2174 28137TIP3 H240986 2.546 0.735 1.201 -0.5296 -1.7007 -0.7115 28138TIP3 OH240987 3.089 3.891 0.245 -0.0696 -0.2158 0.1601 28138TIP3 H140988 3.047 3.969 0.281 -1.1912 -0.8415 0.2632 28138TIP3 H240989 3.178 3.893 0.281 0.7925 2.3234 -1.8392 28139TIP3 OH240990 6.406 6.410 10.286 -0.2104 -0.1520 0.5409 28139TIP3 H140991 6.411 6.499 10.252 0.7709 -0.0530 0.9276 28139TIP3 H240992 6.439 6.355 10.216 0.5437 -0.0700 0.8206 28140TIP3 OH240993 4.260 10.298 11.953 0.0828 -0.3024 -0.2861 28140TIP3 H140994 4.227 10.210 11.972 1.5030 -0.6386 0.7823 28140TIP3 H240995 4.247 10.346 12.034 -4.8120 1.9802 -1.9942 28141TIP3 OH240996 6.112 5.629 1.309 0.0498 0.6735 -0.4549 28141TIP3 H140997 6.125 5.647 1.216 1.9013 0.2452 -0.3136 28141TIP3 H240998 6.165 5.552 1.326 -1.5909 -0.2889 0.6347 28142TIP3 OH240999 1.191 5.256 2.807 -0.5377 -0.4921 -0.6472 28142TIP3 H141000 1.113 5.275 2.755 -0.1734 1.8070 -0.4343 28142TIP3 H241001 1.243 5.335 2.802 1.3961 -1.6664 -0.0386 28143TIP3 OH241002 10.511 1.555 12.560 -0.1622 -0.4985 0.1754 28143TIP3 H141003 10.441 1.618 12.545 -0.6462 -1.1544 -0.3818 28143TIP3 H241004 10.472 1.488 12.616 -0.3481 -1.4724 -1.0933 28144TIP3 OH241005 10.507 1.195 11.023 -0.0177 -0.2270 -0.1232 28144TIP3 H141006 10.477 1.286 11.017 -1.9247 -0.6851 1.3727 28144TIP3 H241007 10.569 1.195 11.095 -1.2566 -0.3625 0.9753 28145TIP3 OH241008 8.791 2.587 0.294 0.0282 -0.5537 -0.0109 28145TIP3 H141009 8.804 2.506 0.344 -0.1573 -0.6580 -0.1280 28145TIP3 H241010 8.848 2.651 0.336 1.5184 -1.1905 -0.9755 28146TIP3 OH241011 0.048 2.976 0.828 -0.0859 0.2104 -0.1045 28146TIP3 H141012 0.141 2.960 0.848 0.2014 0.6226 -1.0412 28146TIP3 H241013 0.009 2.889 0.825 0.1950 0.0505 0.6359 28147TIP3 OH241014 6.279 2.357 5.087 -0.4801 0.2214 -0.4851 28147TIP3 H141015 6.335 2.428 5.054 -2.7029 1.2426 -2.3728 28147TIP3 H241016 6.303 2.349 5.179 2.3806 0.9069 -1.0781 28148TIP3 OH241017 3.789 10.279 11.244 0.2297 0.8237 0.6297 28148TIP3 H141018 3.693 10.284 11.248 0.2463 0.4233 2.5223 28148TIP3 H241019 3.818 10.364 11.277 0.5304 0.8592 0.2747 28149TIP3 OH241020 10.419 2.001 0.942 0.2373 0.7064 0.0805 28149TIP3 H141021 10.358 2.007 0.868 -1.2788 -2.2315 0.9493 28149TIP3 H241022 10.473 1.925 0.922 1.0138 0.9374 1.1963 28150TIP3 OH241023 0.544 1.608 1.150 0.3659 -0.1559 0.3476 28150TIP3 H141024 0.585 1.691 1.124 -1.3311 0.7276 0.3245 28150TIP3 H241025 0.567 1.597 1.242 1.6052 -0.3013 0.0353 28151TIP3 OH241026 3.595 1.012 3.936 0.1340 -0.3703 -0.0129 28151TIP3 H141027 3.631 0.943 3.880 0.6003 -0.5885 0.5396 28151TIP3 H241028 3.647 1.090 3.916 -0.8079 -0.0025 -1.0954 28152TIP3 OH241029 5.501 8.692 0.741 -0.8035 0.0932 -0.1893 28152TIP3 H141030 5.489 8.606 0.781 -0.5065 -0.0853 -0.4787 28152TIP3 H241031 5.535 8.673 0.653 -1.1631 0.4916 -0.4155 28153TIP3 OH241032 5.035 2.024 12.149 0.5674 0.1666 -0.1939 28153TIP3 H141033 5.093 2.006 12.075 0.0169 -0.3502 -0.5155 28153TIP3 H241034 4.956 2.060 12.108 1.1359 2.1094 0.3349 28154TIP3 OH241035 4.609 6.215 3.457 0.0632 0.4410 0.2056 28154TIP3 H141036 4.560 6.255 3.384 1.1145 1.1029 -0.1555 28154TIP3 H241037 4.701 6.225 3.432 0.3862 -1.2357 0.6422 28155TIP3 OH241038 8.777 8.602 4.697 0.4659 0.4972 -0.0720 28155TIP3 H141039 8.686 8.613 4.670 0.6196 0.4491 -0.6191 28155TIP3 H241040 8.800 8.513 4.669 0.2186 -0.0584 1.4314 28156TIP3 OH241041 10.552 11.069 9.613 -0.4557 -0.0833 0.5086 28156TIP3 H141042 10.535 11.088 9.521 -0.6928 -1.4187 0.2484 28156TIP3 H241043 10.640 11.032 9.614 -0.3128 0.2641 0.8691 28157TIP3 OH241044 5.656 7.857 12.822 -0.4575 -0.3847 -0.2987 28157TIP3 H141045 5.627 7.767 12.805 -0.9648 -0.5947 1.4459 28157TIP3 H241046 5.579 7.899 12.861 -0.1046 0.7156 -0.7512 28158TIP3 OH241047 7.528 0.168 0.101 0.1393 -0.3345 0.1855 28158TIP3 H141048 7.558 0.256 0.123 1.5633 -0.5928 -0.5691 28158TIP3 H241049 7.518 0.124 0.186 -2.2415 1.0149 0.6726 28159TIP3 OH241050 4.671 5.308 1.536 -0.0262 0.0438 0.3105 28159TIP3 H141051 4.629 5.375 1.481 0.4326 -0.2974 -0.4771 28159TIP3 H241052 4.711 5.357 1.608 -0.0735 0.5730 -0.0165 28160TIP3 OH241053 8.069 2.079 9.538 -0.2153 0.4025 0.1924 28160TIP3 H141054 8.035 1.989 9.533 0.3319 0.1791 0.4949 28160TIP3 H241055 8.157 2.070 9.574 0.1938 0.9809 -0.6450 28161TIP3 OH241056 7.289 1.082 1.449 -0.0603 0.3996 -0.0791 28161TIP3 H141057 7.353 1.128 1.394 0.5693 -1.0601 -0.6122 28161TIP3 H241058 7.208 1.087 1.399 0.5396 -1.0417 -1.2690 28162TIP3 OH241059 5.642 10.296 8.986 -0.5227 0.1871 0.3230 28162TIP3 H141060 5.621 10.374 9.037 -1.2958 -2.3253 4.2309 28162TIP3 H241061 5.737 10.299 8.977 -0.5282 1.5046 0.4358 28163TIP3 OH241062 11.713 7.601 3.496 -0.3592 -0.4553 -0.3024 28163TIP3 H141063 11.700 7.537 3.566 1.5681 -1.0638 -0.4545 28163TIP3 H241064 11.676 7.559 3.418 -0.0325 -0.9627 -0.1916 28164TIP3 OH241065 4.062 10.837 0.235 0.1481 -0.1914 -0.4028 28164TIP3 H141066 4.104 10.862 0.317 1.1517 2.0374 -1.5079 28164TIP3 H241067 4.004 10.910 0.215 0.3679 -0.4129 -1.9512 28165TIP3 OH241068 1.662 8.316 0.613 0.1526 -0.1763 -0.2031 28165TIP3 H141069 1.572 8.329 0.584 0.2276 -0.2681 -0.4785 28165TIP3 H241070 1.691 8.236 0.569 -0.0458 -0.8550 0.8713 28166TIP3 OH241071 3.625 4.070 11.148 0.3350 -0.0485 -0.4669 28166TIP3 H141072 3.606 4.087 11.056 1.1935 -2.0248 -1.0763 28166TIP3 H241073 3.624 4.156 11.190 0.6954 0.9917 -2.4834 28167TIP3 OH241074 8.326 1.344 3.675 0.5134 -0.4950 0.2221 28167TIP3 H141075 8.234 1.328 3.653 0.5350 -0.9187 0.4403 28167TIP3 H241076 8.326 1.358 3.769 0.7193 -0.8675 0.2808 28168TIP3 OH241077 4.272 8.318 4.735 -0.6455 0.7521 -0.4700 28168TIP3 H141078 4.344 8.261 4.710 1.1880 2.9604 -0.5617 28168TIP3 H241079 4.274 8.318 4.831 1.1185 2.6076 -0.4351 28169TIP3 OH241080 0.917 6.467 1.703 0.1346 -0.3405 -0.2534 28169TIP3 H141081 0.887 6.543 1.753 -0.6938 -0.7847 -0.0545 28169TIP3 H241082 0.943 6.403 1.769 -0.0603 -0.5749 -0.4018 28170TIP3 OH241083 3.278 3.225 12.404 0.5043 -0.1110 0.4802 28170TIP3 H141084 3.350 3.198 12.347 2.2833 -0.8894 2.9408 28170TIP3 H241085 3.208 3.161 12.386 0.5425 0.3843 -1.6117 28171TIP3 OH241086 1.309 6.813 11.819 0.2348 -0.4520 -0.4721 28171TIP3 H141087 1.271 6.794 11.733 1.2424 -3.6121 -0.3477 28171TIP3 H241088 1.380 6.875 11.801 0.0794 -0.6298 -1.8360 28172TIP3 OH241089 4.547 11.232 0.098 -0.2525 -0.0235 0.3370 28172TIP3 H141090 4.484 11.170 0.062 0.1126 -0.3065 0.1802 28172TIP3 H241091 4.603 11.257 0.024 0.0656 -0.0767 0.5547 28173TIP3 OH241092 7.656 1.016 0.949 0.0030 -0.5579 0.0611 28173TIP3 H141093 7.717 0.998 0.878 -1.1038 -1.4939 -0.6743 28173TIP3 H241094 7.630 0.930 0.981 -1.3663 -0.2031 -0.0309 28174TIP3 OH241095 1.266 7.866 8.811 0.3943 -0.9646 0.4656 28174TIP3 H141096 1.226 7.808 8.747 -0.2862 0.2916 -0.2924 28174TIP3 H241097 1.332 7.914 8.761 1.2411 -1.3653 1.1755 28175TIP3 OH241098 2.595 3.608 9.639 0.6404 0.3284 0.5622 28175TIP3 H141099 2.591 3.512 9.642 0.4489 0.3383 0.6386 28175TIP3 H241100 2.538 3.632 9.567 2.2482 0.2916 -0.7873 28176TIP3 OH241101 9.996 3.059 8.546 0.0457 0.2097 -0.0548 28176TIP3 H141102 10.031 3.084 8.631 0.4654 -1.0084 0.1521 28176TIP3 H241103 9.986 2.964 8.551 1.1103 -0.0326 -1.7322 28177TIP3 OH241104 2.375 11.627 0.318 -0.0501 -0.1070 0.2308 28177TIP3 H141105 2.455 11.620 0.370 0.0170 -0.0848 0.1320 28177TIP3 H241106 2.309 11.660 0.379 0.2224 0.6781 0.1165 28178TIP3 OH241107 0.228 5.587 10.271 0.2382 -0.5339 0.1278 28178TIP3 H141108 0.269 5.561 10.353 1.9461 1.4539 -0.0163 28178TIP3 H241109 0.153 5.639 10.297 -0.3944 -1.5595 0.4005 28179TIP3 OH241110 11.154 11.007 9.496 -0.3258 0.2504 0.4074 28179TIP3 H141111 11.247 11.026 9.484 -0.1873 0.4274 1.6292 28179TIP3 H241112 11.112 11.038 9.416 0.3249 2.7335 0.9461 28180TIP3 OH241113 3.562 8.089 3.922 0.7673 -0.7167 0.1490 28180TIP3 H141114 3.507 8.083 3.843 1.5553 -2.6202 -0.3265 28180TIP3 H241115 3.651 8.099 3.888 1.1232 -1.6417 0.7646 28181TIP3 OH241116 9.666 4.342 9.972 0.6731 -0.2728 -0.1263 28181TIP3 H141117 9.705 4.292 9.900 -0.9272 -1.5588 -0.1493 28181TIP3 H241118 9.671 4.284 10.047 0.9220 0.4705 0.4480 28182TIP3 OH241119 3.113 7.092 3.499 -0.0525 0.3029 0.1510 28182TIP3 H141120 3.070 7.027 3.553 0.2505 -0.2563 -0.2737 28182TIP3 H241121 3.137 7.162 3.560 -0.5078 0.0864 0.5821 28183TIP3 OH241122 2.214 6.688 12.982 0.6613 0.8227 -0.2427 28183TIP3 H141123 2.122 6.681 13.009 0.2516 0.5628 -1.6265 28183TIP3 H241124 2.263 6.696 13.064 -0.4528 -0.6485 0.6266 28184TIP3 OH241125 5.626 7.584 10.254 0.2200 0.7955 -0.3221 28184TIP3 H141126 5.638 7.590 10.348 0.9364 -0.3421 -0.3174 28184TIP3 H241127 5.643 7.492 10.233 1.7894 1.3562 -1.7751 28185TIP3 OH241128 3.120 1.703 9.220 0.2444 0.4371 -0.4262 28185TIP3 H141129 3.041 1.664 9.259 0.8557 0.1227 0.5392 28185TIP3 H241130 3.145 1.642 9.151 0.2339 -0.0058 -0.0431 28186TIP3 OH241131 7.469 4.502 1.973 0.2708 -0.3003 0.3422 28186TIP3 H141132 7.553 4.514 2.015 0.1134 0.0738 0.5604 28186TIP3 H241133 7.469 4.412 1.941 0.9708 -0.1292 -0.1509 28187TIP3 OH241134 2.484 6.067 3.661 -0.0921 -0.3816 0.1857 28187TIP3 H141135 2.508 6.094 3.572 0.6760 1.1075 0.8024 28187TIP3 H241136 2.398 6.026 3.651 0.0866 -0.4640 -1.2735 28188TIP3 OH241137 0.803 10.025 3.610 0.5106 -0.1395 -0.6260 28188TIP3 H141138 0.819 10.007 3.518 1.3359 -1.3045 -0.2810 28188TIP3 H241139 0.883 10.068 3.641 0.3340 0.0266 -0.3919 28189TIP3 OH241140 3.658 0.373 3.442 0.1131 -0.0766 0.0538 28189TIP3 H141141 3.748 0.344 3.430 0.1876 -0.4248 1.2940 28189TIP3 H241142 3.622 0.314 3.508 -0.7754 0.5632 0.1673 28190TIP3 OH241143 0.332 2.313 0.492 0.2335 -0.6098 -0.0780 28190TIP3 H141144 0.310 2.304 0.399 0.2343 -0.3042 -0.1087 28190TIP3 H241145 0.384 2.236 0.512 -0.0668 -0.8573 -0.2452 28191TIP3 OH241146 2.933 10.223 12.967 0.2104 -0.1608 0.3371 28191TIP3 H141147 2.978 10.140 12.959 0.8489 0.1366 0.8195 28191TIP3 H241148 2.984 10.284 12.914 -0.0806 -0.0019 0.2340 28192TIP3 OH241149 0.085 10.987 4.150 0.4736 0.4019 -0.0315 28192TIP3 H141150 0.063 10.907 4.198 1.2403 -0.0792 -0.4824 28192TIP3 H241151 0.154 10.962 4.090 -0.8694 0.8507 -1.8511 28193TIP3 OH241152 6.509 2.475 13.159 0.2633 0.4517 0.5188 28193TIP3 H141153 6.492 2.381 13.161 0.0484 0.3955 -1.6445 28193TIP3 H241154 6.590 2.484 13.109 -0.7811 1.4740 -1.1026 28194TIP3 OH241155 9.678 1.436 9.848 0.1410 -0.0600 0.1159 28194TIP3 H141156 9.602 1.474 9.803 -0.2436 0.1488 0.9330 28194TIP3 H241157 9.734 1.404 9.777 0.2974 1.6885 -0.5826 28195TIP3 OH241158 0.609 2.879 1.873 -0.3302 0.0154 -0.4946 28195TIP3 H141159 0.541 2.942 1.850 -0.3468 0.2875 0.2655 28195TIP3 H241160 0.622 2.828 1.794 -2.5400 -1.0816 -0.2434 28196TIP3 OH241161 5.445 11.695 10.276 -0.0590 0.3764 -0.6776 28196TIP3 H141162 5.456 11.701 10.181 -0.1761 -0.7140 -0.7811 28196TIP3 H241163 5.350 11.700 10.290 0.0371 2.3605 -0.4350 28197TIP3 OH241164 1.673 8.060 11.610 -0.2449 -0.2144 0.1838 28197TIP3 H141165 1.691 8.003 11.535 0.9662 0.3524 0.0186 28197TIP3 H241166 1.758 8.071 11.652 -0.8194 -0.0851 1.3334 28198TIP3 OH241167 11.366 5.278 0.152 0.7421 0.0103 -0.1433 28198TIP3 H141168 11.444 5.223 0.155 2.2122 1.9429 -0.2679 28198TIP3 H241169 11.392 5.359 0.198 -2.0018 -0.1649 2.0145 28199TIP3 OH241170 10.489 5.414 8.498 0.1017 0.2655 -0.2481 28199TIP3 H141171 10.523 5.436 8.585 -1.7828 -1.3530 0.9869 28199TIP3 H241172 10.550 5.349 8.464 0.9728 1.0670 -0.2519 28200TIP3 OH241173 0.625 10.688 4.803 0.0061 0.2643 0.0772 28200TIP3 H141174 0.681 10.762 4.829 -0.0245 0.2128 0.2898 28200TIP3 H241175 0.676 10.610 4.824 -0.9156 0.1640 2.1007 28201TIP3 OH241176 3.124 3.488 2.495 -0.4497 -0.1648 0.3989 28201TIP3 H141177 3.081 3.451 2.418 1.5966 -0.7207 -0.5658 28201TIP3 H241178 3.183 3.419 2.525 2.0122 1.5024 -0.2545 28202TIP3 OH241179 9.617 9.779 3.911 -0.0491 0.3241 -0.0815 28202TIP3 H141180 9.577 9.799 3.995 0.2094 0.4567 0.0097 28202TIP3 H241181 9.559 9.820 3.847 -0.5533 -0.2466 -0.0075 28203TIP3 OH241182 9.491 4.776 2.478 -0.3292 0.1479 -0.8205 28203TIP3 H141183 9.515 4.801 2.388 0.5451 1.7508 -0.1864 28203TIP3 H241184 9.564 4.808 2.532 -0.4958 -1.4059 0.4116 28204TIP3 OH241185 2.155 10.016 9.109 0.2792 -0.0237 1.0142 28204TIP3 H141186 2.204 9.947 9.154 -0.9886 -1.6365 0.0260 28204TIP3 H241187 2.213 10.043 9.037 1.0509 0.4401 1.7900 28205TIP3 OH241188 5.547 5.302 10.381 -0.4277 -0.5089 0.5136 28205TIP3 H141189 5.577 5.345 10.462 -0.3037 -0.6187 0.5268 28205TIP3 H241190 5.455 5.326 10.374 0.2517 2.1568 -0.9742 28206TIP3 OH241191 9.302 2.114 12.845 0.9388 -0.0091 0.1047 28206TIP3 H141192 9.283 2.132 12.753 -2.7461 -0.5321 0.5906 28206TIP3 H241193 9.277 2.194 12.891 -0.6080 -0.8910 0.8868 28207TIP3 OH241194 0.142 5.594 11.201 0.0840 -0.2449 -0.1799 28207TIP3 H141195 0.088 5.515 11.195 0.7680 -0.6309 -1.8564 28207TIP3 H241196 0.231 5.562 11.186 0.8748 0.3400 2.7363 28208TIP3 OH241197 6.709 4.582 3.219 0.2469 0.2772 0.0054 28208TIP3 H141198 6.761 4.636 3.278 -0.7424 0.2871 0.9068 28208TIP3 H241199 6.632 4.635 3.199 -0.0839 -0.2624 -0.1842 28209TIP3 OH241200 8.376 4.060 10.516 -0.0786 0.4324 -0.3927 28209TIP3 H141201 8.388 4.093 10.605 1.0963 0.2404 -0.4757 28209TIP3 H241202 8.452 4.091 10.467 -0.7172 0.5551 -1.3472 28210TIP3 OH241203 11.042 7.130 10.666 -0.1847 0.0584 -0.5284 28210TIP3 H141204 11.095 7.198 10.709 0.3218 -0.2203 -0.6991 28210TIP3 H241205 11.069 7.048 10.708 0.1029 -0.1823 -1.1677 28211TIP3 OH241206 9.476 1.639 4.120 -0.0679 -0.2345 -0.8457 28211TIP3 H141207 9.494 1.732 4.110 1.3571 -0.4580 -0.5094 28211TIP3 H241208 9.517 1.615 4.203 -0.2726 -1.1922 -1.0116 28212TIP3 OH241209 7.147 8.109 4.250 0.1554 -0.3833 0.2281 28212TIP3 H141210 7.072 8.077 4.300 0.4473 -0.2289 0.7842 28212TIP3 H241211 7.201 8.032 4.235 0.9959 -0.1543 1.8068 28213TIP3 OH241212 9.776 7.399 7.489 0.4201 0.5664 0.5042 28213TIP3 H141213 9.692 7.444 7.496 0.6035 1.0538 -0.2775 28213TIP3 H241214 9.757 7.308 7.512 -0.7018 0.2689 -1.3407 28214TIP3 OH241215 8.909 10.835 3.739 0.4401 0.0595 0.4073 28214TIP3 H141216 8.947 10.849 3.826 -0.6147 0.4721 0.8186 28214TIP3 H241217 8.835 10.896 3.735 0.3834 -0.0608 -0.7295 28215TIP3 OH241218 4.489 10.182 1.803 -0.3151 0.5590 0.0939 28215TIP3 H141219 4.457 10.269 1.779 0.7927 0.4336 -2.1597 28215TIP3 H241220 4.585 10.192 1.805 -0.0807 -0.9023 -1.6891 28216TIP3 OH241221 11.185 2.839 2.948 0.3851 -0.5108 0.1216 28216TIP3 H141222 11.163 2.768 2.887 1.0049 0.8741 -1.8362 28216TIP3 H241223 11.110 2.844 3.007 0.1516 -2.5082 0.0507 28217TIP3 OH241224 6.382 8.163 1.040 0.2755 -0.1459 -0.5443 28217TIP3 H141225 6.330 8.197 0.968 -1.5601 -2.0083 -0.1676 28217TIP3 H241226 6.361 8.221 1.114 0.9046 0.7588 -1.0453 28218TIP3 OH241227 4.984 3.511 10.366 0.2436 0.1664 0.9500 28218TIP3 H141228 4.975 3.498 10.460 -0.8948 1.1291 1.0090 28218TIP3 H241229 5.058 3.570 10.356 0.6724 -0.3282 1.2020 28219TIP3 OH241230 9.762 6.033 2.467 -0.3571 -0.0327 0.0766 28219TIP3 H141231 9.801 5.954 2.430 -0.5390 -0.4693 0.7878 28219TIP3 H241232 9.698 6.001 2.530 3.0822 0.4527 4.3467 28220TIP3 OH241233 10.192 9.307 10.157 -0.6894 0.4251 -0.0320 28220TIP3 H141234 10.193 9.235 10.222 0.4114 0.3976 -0.0551 28220TIP3 H241235 10.143 9.271 10.083 0.2211 -0.4788 -0.2187 28221TIP3 OH241236 3.969 8.222 2.638 0.2084 -0.0903 -0.4529 28221TIP3 H141237 4.020 8.299 2.614 -0.0152 0.4798 0.8190 28221TIP3 H241238 3.986 8.159 2.568 0.8782 0.8868 -1.1981 28222TIP3 OH241239 3.097 2.546 1.579 0.2181 -0.0911 -0.5668 28222TIP3 H141240 3.048 2.628 1.581 0.0616 -0.1819 -0.7264 28222TIP3 H241241 3.030 2.478 1.578 0.3461 -0.2063 -1.1981 28223TIP3 OH241242 5.555 4.636 12.558 0.1311 -0.3752 0.1928 28223TIP3 H141243 5.522 4.548 12.575 -0.7934 -0.1481 -0.3937 28223TIP3 H241244 5.636 4.642 12.609 -1.0259 -0.7264 2.1494 28224TIP3 OH241245 8.703 1.726 10.674 -0.3262 0.8278 -0.0074 28224TIP3 H141246 8.652 1.657 10.715 -0.6881 0.5796 -0.8585 28224TIP3 H241247 8.640 1.778 10.625 0.0791 1.1841 -0.1644 28225TIP3 OH241248 8.150 1.213 10.245 -1.1600 -0.2836 -0.1242 28225TIP3 H141249 8.164 1.290 10.300 -3.0785 -0.0102 0.0513 28225TIP3 H241250 8.236 1.192 10.209 -0.6993 2.3055 -0.6644 28226TIP3 OH241251 6.993 10.481 0.193 0.6488 -0.3247 0.0327 28226TIP3 H141252 7.053 10.411 0.220 0.3462 -1.1546 -1.3299 28226TIP3 H241253 6.913 10.435 0.168 -0.8959 0.8155 2.4951 28227TIP3 OH241254 8.272 10.635 11.942 0.5324 -0.2515 0.0444 28227TIP3 H141255 8.236 10.631 12.030 -0.5457 -1.7379 -0.4112 28227TIP3 H241256 8.197 10.657 11.886 1.0625 0.0377 -0.5740 28228TIP3 OH241257 0.548 5.517 11.755 0.4358 0.0175 -0.4567 28228TIP3 H141258 0.565 5.553 11.842 -0.8163 1.4329 -0.7653 28228TIP3 H241259 0.625 5.463 11.736 2.2965 2.2997 0.1635 28229TIP3 OH241260 0.747 7.600 9.551 0.0742 0.2244 0.5317 28229TIP3 H141261 0.761 7.658 9.627 -0.5567 2.8044 -1.1688 28229TIP3 H241262 0.704 7.656 9.487 -0.0352 -2.0522 -1.5065 28230TIP3 OH241263 5.850 0.907 4.250 -0.1341 0.7553 0.8106 28230TIP3 H141264 5.869 0.863 4.332 1.4295 -2.6183 -1.1593 28230TIP3 H241265 5.930 0.957 4.231 0.6631 -0.7491 0.0597 28231TIP3 OH241266 6.156 6.314 10.341 -0.6422 0.5088 0.5888 28231TIP3 H141267 6.245 6.337 10.315 -1.6674 2.6907 -1.3005 28231TIP3 H241268 6.119 6.271 10.264 -1.5834 0.6677 0.9464 28232TIP3 OH241269 7.641 10.588 0.913 -0.5025 -0.0879 0.2146 28232TIP3 H141270 7.713 10.612 0.854 -1.1586 2.9127 0.4772 28232TIP3 H241271 7.683 10.569 0.996 0.1871 -1.3202 -0.3959 28233TIP3 OH241272 10.916 6.598 12.270 -0.3716 0.5711 0.3501 28233TIP3 H141273 10.985 6.534 12.255 -1.2491 0.0270 -1.7489 28233TIP3 H241274 10.856 6.555 12.331 0.1008 0.2300 0.5798 28234TIP3 OH241275 8.470 2.259 12.896 0.0084 -0.0933 0.3445 28234TIP3 H141276 8.389 2.311 12.901 -0.5640 -0.9494 0.1940 28234TIP3 H241277 8.488 2.235 12.987 -0.7355 -1.1300 0.2317 28235TIP3 OH241278 4.459 9.437 4.078 -0.1142 -0.3712 -0.6429 28235TIP3 H141279 4.484 9.361 4.025 2.2939 0.6462 -1.0998 28235TIP3 H241280 4.531 9.499 4.067 -0.3055 0.5999 2.4679 28236TIP3 OH241281 3.773 10.540 4.942 -0.3054 0.1258 -0.0436 28236TIP3 H141282 3.708 10.588 4.993 0.0914 -1.2485 1.8936 28236TIP3 H241283 3.847 10.600 4.934 -0.4833 0.4725 0.8192 28237TIP3 OH241284 4.685 10.427 1.853 -0.8119 0.2326 0.3166 28237TIP3 H141285 4.668 10.509 1.899 -0.9615 0.0058 0.6704 28237TIP3 H241286 4.616 10.421 1.787 0.4196 1.4283 -1.1443 28238TIP3 OH241287 8.765 9.030 4.685 -0.3980 0.4074 -0.0719 28238TIP3 H141288 8.845 8.981 4.663 0.2199 1.2625 0.1899 28238TIP3 H241289 8.797 9.103 4.738 -1.5553 -0.1218 1.4047 28239TIP3 OH241290 6.304 9.265 12.837 -0.1442 0.0094 0.1760 28239TIP3 H141291 6.320 9.174 12.863 -0.7515 -0.6243 -1.4975 28239TIP3 H241292 6.295 9.313 12.919 4.0124 -0.6502 1.2420 28240TIP3 OH241293 4.749 7.427 9.327 0.6164 0.4494 0.4739 28240TIP3 H141294 4.723 7.494 9.391 -1.8253 0.7643 -0.7634 28240TIP3 H241295 4.732 7.467 9.242 0.3043 -1.2925 -0.3186 28241TIP3 OH241296 0.616 1.007 3.817 0.4492 0.4025 -1.0862 28241TIP3 H141297 0.661 1.066 3.755 0.3389 2.2885 0.5301 28241TIP3 H241298 0.675 1.003 3.892 -0.5535 0.1787 -0.3059 28242TIP3 OH241299 7.701 6.022 3.165 0.3502 -0.2014 -0.0333 28242TIP3 H141300 7.780 6.000 3.214 0.5579 0.4864 -0.0563 28242TIP3 H241301 7.644 6.066 3.229 -0.2234 -1.1256 0.1139 28243TIP3 OH241302 0.335 10.279 3.533 0.4600 0.0791 -0.2340 28243TIP3 H141303 0.285 10.273 3.615 -3.0146 1.3146 -2.0430 28243TIP3 H241304 0.347 10.188 3.505 -0.5354 -0.2763 0.4410 28244TIP3 OH241305 7.070 9.953 4.046 -0.1109 -0.4186 -0.0928 28244TIP3 H141306 7.137 9.918 3.987 0.4185 -0.0727 0.2884 28244TIP3 H241307 7.120 9.989 4.120 -0.6456 0.8341 -0.3098 28245TIP3 OH241308 6.824 0.863 1.535 -0.2867 -0.3398 -0.2997 28245TIP3 H141309 6.734 0.889 1.552 -0.5894 -1.0026 -0.8237 28245TIP3 H241310 6.876 0.942 1.552 -0.9426 0.0097 0.1347 28246TIP3 OH241311 7.233 5.783 1.842 -0.3674 0.7506 -0.4896 28246TIP3 H141312 7.219 5.830 1.924 -0.7284 -0.9518 0.4787 28246TIP3 H241313 7.329 5.781 1.833 -0.2054 -0.6981 0.9637 28247TIP3 OH241314 4.235 11.619 9.880 -0.1266 -0.9790 0.1749 28247TIP3 H141315 4.323 11.582 9.878 -0.6394 -2.2312 -1.3225 28247TIP3 H241316 4.180 11.553 9.837 -1.4993 0.5701 -0.5533 28248TIP3 OH241317 11.226 7.672 4.433 0.6515 -0.0661 0.0369 28248TIP3 H141318 11.185 7.758 4.434 1.4251 0.3252 -0.7540 28248TIP3 H241319 11.300 7.680 4.494 0.3526 -0.3648 0.4416 28249TIP3 OH241320 9.446 5.254 12.803 0.3138 0.4647 0.3421 28249TIP3 H141321 9.470 5.165 12.778 0.8239 0.6352 0.2207 28249TIP3 H241322 9.364 5.271 12.756 1.8083 1.1939 -2.1969 28250TIP3 OH241323 5.973 3.825 3.346 0.2035 -1.1051 0.2155 28250TIP3 H141324 5.945 3.905 3.391 0.9996 -1.4320 1.3537 28250TIP3 H241325 6.031 3.855 3.276 0.4873 -0.6692 0.6277 28251TIP3 OH241326 6.711 1.203 4.368 -0.2616 0.0281 0.3862 28251TIP3 H141327 6.675 1.243 4.447 -1.1184 2.5133 -1.1392 28251TIP3 H241328 6.647 1.137 4.344 -0.1205 -0.5796 1.5961 28252TIP3 OH241329 0.801 0.132 10.537 0.3149 -0.0305 -0.2609 28252TIP3 H141330 0.839 0.218 10.524 -0.4758 0.3833 0.0871 28252TIP3 H241331 0.874 0.071 10.526 1.4405 0.8046 1.8810 28253TIP3 OH241332 3.480 8.292 10.852 -0.3994 -0.8478 0.5877 28253TIP3 H141333 3.401 8.345 10.844 0.0295 -0.3433 -0.4582 28253TIP3 H241334 3.552 8.352 10.832 0.0001 -2.1621 -2.3288 28254TIP3 OH241335 9.345 5.908 8.655 0.3170 -0.1349 0.2655 28254TIP3 H141336 9.264 5.869 8.686 -0.1499 -0.1926 -0.9832 28254TIP3 H241337 9.363 5.864 8.572 -0.6753 2.7979 -1.6722 28255TIP3 OH241338 7.935 10.694 10.328 -0.2850 0.0496 -0.4767 28255TIP3 H141339 7.871 10.712 10.259 -0.6324 0.5122 -0.0427 28255TIP3 H241340 8.008 10.652 10.283 -0.6768 -0.0178 -1.0615 28256TIP3 OH241341 7.820 8.817 4.201 0.8167 -0.3306 0.5096 28256TIP3 H141342 7.899 8.862 4.232 -0.2231 3.5750 -1.8127 28256TIP3 H241343 7.829 8.815 4.106 -3.0252 3.2067 -0.2020 28257TIP3 OH241344 9.529 9.449 1.036 -0.2397 0.1846 -0.6135 28257TIP3 H141345 9.602 9.406 0.991 0.2274 0.0448 0.2660 28257TIP3 H241346 9.456 9.440 0.975 0.2475 -0.4648 -1.1250 28258TIP3 OH241347 11.256 8.984 1.046 0.4750 -0.1071 0.3683 28258TIP3 H141348 11.236 8.891 1.040 -0.6382 0.0748 0.9085 28258TIP3 H241349 11.176 9.027 1.016 1.0419 0.6750 -0.0492 28259TIP3 OH241350 0.475 5.932 9.098 0.6221 0.4309 0.0128 28259TIP3 H141351 0.454 6.020 9.068 0.4162 0.4693 0.2723 28259TIP3 H241352 0.488 5.882 9.017 -1.1806 0.2156 -0.1849 28260TIP3 OH241353 5.052 3.761 10.017 -0.2965 -0.1860 -0.2361 28260TIP3 H141354 5.128 3.819 10.025 -1.3612 1.2994 -0.5184 28260TIP3 H241355 5.029 3.738 10.107 -1.2406 1.7344 0.0596 28261TIP3 OH241356 6.872 7.479 1.889 0.3113 0.3167 -0.5232 28261TIP3 H141357 6.917 7.556 1.854 1.6703 -0.2516 -0.1168 28261TIP3 H241358 6.789 7.476 1.842 1.0456 0.9581 -1.9277 28262TIP3 OH241359 4.671 1.849 3.541 -0.8948 -0.8126 -0.0319 28262TIP3 H141360 4.609 1.919 3.564 0.3652 0.0920 0.7723 28262TIP3 H241361 4.620 1.789 3.488 -2.9137 -0.9241 1.8666 28263TIP3 OH241362 4.763 8.934 10.246 0.2596 0.1942 0.2040 28263TIP3 H141363 4.710 9.013 10.246 -0.2969 -0.1729 -0.5645 28263TIP3 H241364 4.728 8.880 10.175 0.8224 -0.6169 0.5165 28264TIP3 OH241365 3.098 10.879 2.120 -0.0587 0.6288 -0.0126 28264TIP3 H141366 3.143 10.794 2.118 1.9513 1.6508 -0.0208 28264TIP3 H241367 3.080 10.894 2.213 0.9966 0.8844 0.1621 28265TIP3 OH241368 2.151 4.339 10.635 -0.4931 -0.2179 0.0868 28265TIP3 H141369 2.146 4.258 10.686 2.2692 -0.2301 0.4747 28265TIP3 H241370 2.146 4.409 10.700 -1.2389 -0.0802 -0.0987 28266TIP3 OH241371 7.478 1.137 3.439 -0.1704 0.2706 0.0408 28266TIP3 H141372 7.383 1.137 3.456 0.0052 -0.0283 1.1177 28266TIP3 H241373 7.515 1.189 3.511 0.3614 1.8258 -1.2739 28267TIP3 OH241374 5.832 3.125 10.905 0.0350 0.4387 0.5475 28267TIP3 H141375 5.887 3.139 10.982 -1.6941 2.0398 1.5926 28267TIP3 H241376 5.763 3.066 10.935 1.2059 -1.7678 -0.8245 28268TIP3 OH241377 7.031 11.320 8.754 -0.6207 0.5361 0.4113 28268TIP3 H141378 7.091 11.278 8.693 -0.8692 -2.1100 1.8335 28268TIP3 H241379 6.959 11.352 8.699 -0.0183 -0.2213 -0.8647 28269TIP3 OH241380 10.471 8.139 3.823 -0.0923 0.1031 -0.4264 28269TIP3 H141381 10.447 8.215 3.875 -0.2984 -0.3624 0.1723 28269TIP3 H241382 10.388 8.096 3.802 -0.1385 0.9841 -2.2735 28270TIP3 OH241383 9.351 5.687 1.045 0.0974 -0.0026 0.7652 28270TIP3 H141384 9.392 5.693 1.131 -0.0598 -0.9740 0.9259 28270TIP3 H241385 9.364 5.595 1.019 0.0814 0.2594 -0.2126 28271TIP3 OH241386 2.334 0.856 2.512 -0.5599 -0.6621 0.1679 28271TIP3 H141387 2.285 0.885 2.590 -0.6843 -0.0774 -0.1257 28271TIP3 H241388 2.405 0.919 2.503 -1.4866 0.2563 -1.1280 28272TIP3 OH241389 7.607 1.176 5.118 -0.2777 0.9408 0.3397 28272TIP3 H141390 7.550 1.137 5.052 0.3078 0.0661 0.3405 28272TIP3 H241391 7.683 1.118 5.123 0.7568 2.2083 0.1471 28273TIP3 OH241392 10.287 0.853 12.049 -0.5150 -0.7070 -0.0633 28273TIP3 H141393 10.254 0.940 12.029 -2.1188 -1.1268 0.6199 28273TIP3 H241394 10.341 0.864 12.127 -0.1320 -0.2247 -0.3949 28274TIP3 OH241395 0.390 5.495 4.294 -0.1687 -0.5289 0.5220 28274TIP3 H141396 0.479 5.488 4.327 -0.2199 -1.7600 0.4619 28274TIP3 H241397 0.338 5.522 4.370 0.4969 2.1720 0.1157 28275TIP3 OH241398 1.533 8.790 13.012 -0.4826 -0.1605 -0.0879 28275TIP3 H141399 1.621 8.756 13.003 -1.0967 -1.4911 -1.5070 28275TIP3 H241400 1.476 8.716 12.992 -1.9146 0.8160 0.1946 28276TIP3 OH241401 5.963 9.310 12.170 -0.6251 0.1043 0.1644 28276TIP3 H141402 6.017 9.354 12.235 0.8438 -1.2321 -0.0747 28276TIP3 H241403 5.896 9.264 12.221 -0.0601 -0.1725 0.6606 28277TIP3 OH241404 6.936 0.497 2.387 -0.5172 -0.4430 0.0063 28277TIP3 H141405 6.941 0.573 2.445 0.9723 -0.1053 -0.5156 28277TIP3 H241406 6.978 0.526 2.306 0.3604 -1.9107 -0.0991 28278TIP3 OH241407 6.653 9.166 3.469 -0.3441 -0.2896 -0.4789 28278TIP3 H141408 6.736 9.119 3.461 0.6108 0.3111 3.6180 28278TIP3 H241409 6.672 9.255 3.438 0.3488 -0.3305 -0.1746 28279TIP3 OH241410 7.600 3.068 2.957 0.4189 -0.3011 0.2483 28279TIP3 H141411 7.550 3.143 2.988 3.0946 2.3164 -1.2632 28279TIP3 H241412 7.691 3.096 2.962 1.6486 -3.7882 0.3076 28280TIP3 OH241413 11.474 9.584 2.706 -0.2775 0.2492 -0.3368 28280TIP3 H141414 11.568 9.603 2.699 -0.2426 1.4295 2.1293 28280TIP3 H241415 11.461 9.507 2.651 2.2688 -0.3181 -0.2834 28281TIP3 OH241416 8.580 4.540 3.241 -0.1001 -0.4697 0.7115 28281TIP3 H141417 8.674 4.523 3.242 -0.0387 -0.3582 -0.6169 28281TIP3 H241418 8.564 4.594 3.317 0.7264 -1.3935 1.5787 28282TIP3 OH241419 4.706 4.932 9.360 0.0523 0.2846 0.3187 28282TIP3 H141420 4.772 4.990 9.396 0.3271 0.5499 -0.5789 28282TIP3 H241421 4.702 4.955 9.267 -0.3188 -0.6645 0.0848 28283TIP3 OH241422 7.566 10.248 3.629 0.4979 0.5422 -0.5264 28283TIP3 H141423 7.550 10.202 3.547 -0.4364 0.2423 -0.1918 28283TIP3 H241424 7.549 10.183 3.697 0.3761 1.0334 -0.0802 28284TIP3 OH241425 0.522 3.859 0.062 0.0045 -0.1106 0.1719 28284TIP3 H141426 0.483 3.896 0.142 -0.0768 1.3189 -0.4871 28284TIP3 H241427 0.601 3.911 0.048 -0.5943 0.4400 -1.2969 28285TIP3 OH241428 5.997 7.044 3.072 -0.1081 -0.5311 -0.2559 28285TIP3 H141429 5.948 7.098 3.134 0.9190 0.5083 -0.3198 28285TIP3 H241430 6.089 7.059 3.095 0.2682 -0.5055 -1.7211 28286TIP3 OH241431 0.174 2.910 10.445 0.1874 0.2063 -0.0740 28286TIP3 H141432 0.119 2.965 10.390 1.2078 -0.4844 -1.8591 28286TIP3 H241433 0.206 2.842 10.387 -0.7076 -2.1026 1.9634 28287TIP3 OH241434 5.805 5.087 12.738 0.2027 -0.1260 -0.4670 28287TIP3 H141435 5.810 5.077 12.643 0.8264 -1.9495 -0.2799 28287TIP3 H241436 5.738 5.024 12.765 2.0174 -1.7319 0.5218 28288TIP3 OH241437 5.547 9.274 11.837 -0.3067 -0.5683 0.5621 28288TIP3 H141438 5.637 9.307 11.840 0.0479 -1.3792 -0.5887 28288TIP3 H241439 5.552 9.187 11.875 -0.5373 -0.7547 0.1684 28289TIP3 OH241440 4.209 11.126 9.291 0.3626 -0.3946 -0.1838 28289TIP3 H141441 4.156 11.194 9.249 0.5778 -0.5847 -0.7691 28289TIP3 H241442 4.150 11.083 9.352 0.1090 0.0359 -0.1224 28290TIP3 OH241443 0.509 3.679 3.620 -0.1115 0.4668 0.2404 28290TIP3 H141444 0.488 3.689 3.528 -3.0425 0.5996 0.8080 28290TIP3 H241445 0.592 3.631 3.622 -1.2609 -1.8834 -2.4678 28291TIP3 OH241446 0.111 11.181 12.985 -0.5960 -0.0881 0.0433 28291TIP3 H141447 0.028 11.137 13.000 -0.8261 -0.0750 -1.1110 28291TIP3 H241448 0.175 11.110 12.978 -0.5590 -0.1131 0.6292 28292TIP3 OH241449 11.163 9.778 10.625 -0.3230 0.1247 -0.6155 28292TIP3 H141450 11.132 9.751 10.711 0.0864 0.7515 -0.2635 28292TIP3 H241451 11.246 9.822 10.642 -0.3997 0.5500 -1.2964 28293TIP3 OH241452 11.172 2.838 11.626 -0.1577 -0.5106 -0.2055 28293TIP3 H141453 11.224 2.759 11.613 -1.6877 -1.4576 -0.7751 28293TIP3 H241454 11.237 2.906 11.646 1.2392 -1.7501 -0.3462 28294TIP3 OH241455 7.704 5.609 0.378 0.2012 -0.6121 0.2123 28294TIP3 H141456 7.656 5.628 0.297 -0.3887 -1.5765 0.3199 28294TIP3 H241457 7.747 5.692 0.400 -0.7661 0.0556 -0.3229 28295TIP3 OH241458 7.544 0.928 8.884 0.4921 0.2260 -0.0170 28295TIP3 H141459 7.514 0.837 8.890 0.0739 0.3817 0.3272 28295TIP3 H241460 7.615 0.933 8.948 -1.8961 1.0624 2.8000 28296TIP3 OH241461 1.130 1.045 0.642 0.6870 0.1460 0.3526 28296TIP3 H141462 1.203 1.044 0.704 0.7682 0.7831 0.2809 28296TIP3 H241463 1.112 0.953 0.623 2.1434 -0.0166 -0.3980 28297TIP3 OH241464 1.219 2.530 0.851 0.2716 -0.2059 -0.5412 28297TIP3 H141465 1.242 2.461 0.789 -1.2507 -0.2223 -1.1176 28297TIP3 H241466 1.282 2.519 0.923 0.1659 -2.0965 -0.6839 28298TIP3 OH241467 0.340 5.647 4.822 -0.2705 0.3264 0.4989 28298TIP3 H141468 0.377 5.561 4.803 -0.1963 0.4210 0.2216 28298TIP3 H241469 0.267 5.629 4.882 1.3363 0.2881 2.5299 28299TIP3 OH241470 3.737 7.564 0.371 -0.5382 -0.5003 0.3009 28299TIP3 H141471 3.776 7.512 0.301 -2.3424 -0.7766 -0.5297 28299TIP3 H241472 3.733 7.653 0.335 2.5879 0.3931 1.7333 28300TIP3 OH241473 7.367 2.741 3.942 0.0162 -0.4577 0.6335 28300TIP3 H141474 7.296 2.706 3.996 1.0356 -0.6963 1.8805 28300TIP3 H241475 7.357 2.836 3.949 -1.1513 -0.4569 -0.5754 28301TIP3 OH241476 5.401 3.665 2.989 0.3815 -0.3582 -0.2081 28301TIP3 H141477 5.449 3.726 3.045 -1.9121 1.2770 0.1277 28301TIP3 H241478 5.430 3.686 2.901 0.1256 0.8119 -0.0369 28302TIP3 OH241479 8.726 0.872 10.815 0.0398 0.1115 -0.1185 28302TIP3 H141480 8.679 0.871 10.732 -2.3788 -2.4042 1.1158 28302TIP3 H241481 8.658 0.863 10.881 2.0184 0.2905 2.0580 28303TIP3 OH241482 0.534 9.148 12.620 -0.2166 0.3724 -0.5901 28303TIP3 H141483 0.455 9.125 12.668 0.2542 1.2618 0.6595 28303TIP3 H241484 0.534 9.090 12.543 -0.8030 -1.3518 0.6568 28304TIP3 OH241485 10.228 7.016 7.973 -0.3952 0.1944 -0.6814 28304TIP3 H141486 10.246 7.017 7.879 2.0484 -0.9422 -0.2954 28304TIP3 H241487 10.281 7.087 8.009 0.8518 -1.0752 0.1114 28305TIP3 OH241488 4.328 9.424 3.396 -0.3485 0.2849 -0.0009 28305TIP3 H141489 4.295 9.401 3.483 -1.2547 -0.0387 -0.4173 28305TIP3 H241490 4.253 9.410 3.338 0.7583 -1.3402 -1.1213 28306TIP3 OH241491 9.128 6.458 11.833 -0.4693 0.2721 -0.1032 28306TIP3 H141492 9.110 6.505 11.752 0.0047 1.0465 0.2327 28306TIP3 H241493 9.066 6.385 11.833 -0.8466 0.5871 -0.8896 28307TIP3 OH241494 8.925 11.361 3.648 0.2705 -0.6875 0.3443 28307TIP3 H141495 8.874 11.281 3.657 0.9196 -1.3460 -1.4637 28307TIP3 H241496 8.957 11.359 3.558 0.5952 1.4399 0.3741 28308TIP3 OH241497 3.988 3.667 0.089 -0.5960 -0.2427 -0.1686 28308TIP3 H141498 3.947 3.581 0.095 -0.4715 -0.4126 -1.4569 28308TIP3 H241499 4.079 3.653 0.116 -0.7819 -0.3358 0.4248 28309TIP3 OH241500 2.108 9.715 3.291 0.4260 0.1446 -0.0837 28309TIP3 H141501 2.022 9.689 3.325 0.4363 -0.3559 -0.4385 28309TIP3 H241502 2.159 9.634 3.291 0.7040 0.3211 -0.4619 28310TIP3 OH241503 3.907 9.776 3.181 0.3999 0.3751 -0.1477 28310TIP3 H141504 3.823 9.734 3.162 1.2635 -1.2966 -0.5321 28310TIP3 H241505 3.899 9.864 3.146 -0.9767 0.0385 -0.7404 28311TIP3 OH241506 1.775 4.287 9.606 -0.2288 -0.0179 -0.0388 28311TIP3 H141507 1.707 4.336 9.652 0.7182 0.0328 1.3498 28311TIP3 H241508 1.754 4.195 9.621 1.7915 -0.0771 3.3123 28312TIP3 OH241509 1.744 6.513 10.282 0.2369 -0.1309 0.1085 28312TIP3 H141510 1.815 6.464 10.323 0.2239 -0.9859 -0.8531 28312TIP3 H241511 1.717 6.459 10.207 -1.2350 0.3073 0.2855 28313TIP3 OH241512 10.497 6.446 1.450 0.0241 0.3312 0.0594 28313TIP3 H141513 10.452 6.501 1.514 1.0727 0.5675 0.6204 28313TIP3 H241514 10.575 6.496 1.426 -0.4671 0.3559 -1.6137 28314TIP3 OH241515 11.102 0.463 12.057 0.4172 -0.7073 0.1104 28314TIP3 H141516 11.058 0.531 12.007 -1.7509 -1.3878 0.9581 28314TIP3 H241517 11.186 0.501 12.081 -0.6143 1.6017 0.3599 28315TIP3 OH241518 8.267 1.325 2.802 0.7328 -0.7421 -0.1521 28315TIP3 H141519 8.215 1.325 2.722 -0.7246 -0.5759 0.7626 28315TIP3 H241520 8.303 1.413 2.807 1.0845 -0.8446 -0.7696 28316TIP3 OH241521 8.797 5.330 13.144 0.0745 0.0442 0.4738 28316TIP3 H141522 8.731 5.360 13.206 0.4029 0.9331 0.4014 28316TIP3 H241523 8.758 5.253 13.102 -1.6833 1.5928 -0.8776 28317TIP3 OH241524 10.740 3.797 1.168 -0.5692 -0.1688 -0.3757 28317TIP3 H141525 10.770 3.848 1.243 -0.4952 0.8887 -1.0925 28317TIP3 H241526 10.696 3.721 1.206 -0.7467 0.4655 0.7351 28318TIP3 OH241527 11.629 6.060 11.907 1.0343 -0.0014 -0.1490 28318TIP3 H141528 11.565 6.013 11.961 -0.6436 0.7674 -1.3810 28318TIP3 H241529 11.670 5.992 11.853 0.5547 -0.3832 -0.0368 28319TIP3 OH241530 5.060 3.144 1.081 0.1328 0.4537 -0.0747 28319TIP3 H141531 4.996 3.091 1.129 1.0103 -0.0990 0.5254 28319TIP3 H241532 5.016 3.228 1.067 -1.4115 -0.4812 -1.2861 28320TIP3 OH241533 6.792 4.811 12.945 -0.2644 0.4474 -0.6224 28320TIP3 H141534 6.782 4.720 12.919 0.9238 -0.1155 0.7282 28320TIP3 H241535 6.811 4.858 12.864 -1.6233 -0.3637 -1.4388 28321TIP3 OH241536 4.565 11.301 3.388 -0.1243 -0.2173 -0.0960 28321TIP3 H141537 4.527 11.336 3.468 -1.9760 2.4807 -1.9853 28321TIP3 H241538 4.505 11.233 3.360 -0.5644 0.2048 -0.1899 28322TIP3 OH241539 8.109 4.414 1.826 -0.5146 0.6470 -0.3644 28322TIP3 H141540 8.139 4.382 1.741 -0.2987 0.8436 -0.3626 28322TIP3 H241541 8.189 4.421 1.878 -0.7830 -0.8933 0.3387 28323TIP3 OH241542 11.764 11.316 3.320 0.6168 0.4069 -0.1706 28323TIP3 H141543 11.720 11.367 3.388 1.0035 0.3642 0.1109 28323TIP3 H241544 11.811 11.381 3.268 0.1503 0.4640 -0.5343 28324TIP3 OH241545 2.566 0.289 3.818 -0.0896 -0.6462 -0.0407 28324TIP3 H141546 2.617 0.325 3.746 0.0342 0.2694 0.4809 28324TIP3 H241547 2.475 0.303 3.793 -0.0573 -0.9543 -0.3256 28325TIP3 OH241548 3.103 1.339 4.645 0.4080 0.1679 0.3214 28325TIP3 H141549 3.142 1.392 4.715 0.8309 0.1634 0.0950 28325TIP3 H241550 3.119 1.389 4.565 0.2589 -0.0034 0.1832 28326TIP3 OH241551 8.039 6.807 2.976 0.0613 -0.4038 0.0888 28326TIP3 H141552 7.948 6.811 2.945 -0.2252 -0.4812 0.9081 28326TIP3 H241553 8.091 6.797 2.896 -0.7773 -2.1939 -0.2689 28327TIP3 OH241554 2.190 1.137 0.070 -0.5894 -0.1976 -0.3369 28327TIP3 H141555 2.129 1.159 -0.001 -2.3511 -2.4904 0.3501 28327TIP3 H241556 2.148 1.169 0.149 -1.0055 -1.8349 0.1511 28328TIP3 OH241557 5.049 4.521 9.715 0.6778 -0.0315 -0.6111 28328TIP3 H141558 5.010 4.595 9.761 0.1317 0.4515 -1.8087 28328TIP3 H241559 4.987 4.500 9.646 1.2860 -0.9899 -0.8869 28329TIP3 OH241560 2.716 2.252 10.756 -0.0485 0.4764 -0.9577 28329TIP3 H141561 2.793 2.303 10.729 -1.2302 0.7703 -4.3449 28329TIP3 H241562 2.665 2.312 10.810 0.4092 1.6056 -1.7353 28330TIP3 OH241563 8.174 9.021 3.539 -0.5401 -0.0581 -0.1098 28330TIP3 H141564 8.096 8.995 3.489 -0.7036 2.2379 -1.1861 28330TIP3 H241565 8.140 9.043 3.626 -1.2830 1.5391 -0.7475 28331TIP3 OH241566 4.965 9.737 4.303 -0.4190 0.4767 -0.0436 28331TIP3 H141567 4.930 9.787 4.229 -1.3842 -2.7238 -1.9238 28331TIP3 H241568 5.050 9.706 4.273 0.2443 1.0319 1.1634 28332TIP3 OH241569 10.311 5.990 0.699 0.0969 -0.3456 0.0325 28332TIP3 H141570 10.342 6.036 0.621 1.7315 -0.7260 0.4219 28332TIP3 H241571 10.338 5.899 0.686 0.1869 -0.4575 0.9279 28333TIP3 OH241572 10.961 11.333 0.367 -0.1281 0.3152 -0.1188 28333TIP3 H141573 10.949 11.415 0.415 0.2599 1.1673 -1.4283 28333TIP3 H241574 11.043 11.344 0.320 -0.0448 -0.8520 -0.2840 28334TIP3 OH241575 3.595 10.971 0.518 -0.6103 -0.0143 -0.2487 28334TIP3 H141576 3.672 10.917 0.530 1.0839 2.2866 0.0108 28334TIP3 H241577 3.602 11.005 0.429 0.6871 2.9026 0.8197 28335TIP3 OH241578 5.642 4.980 2.492 0.0803 0.3573 -0.0214 28335TIP3 H141579 5.574 4.957 2.429 -0.7079 -1.6548 1.4448 28335TIP3 H241580 5.724 4.974 2.443 -0.6421 1.0043 -1.3633 28336TIP3 OH241581 5.302 5.743 5.279 0.5138 0.3052 -0.1425 28336TIP3 H141582 5.285 5.819 5.223 1.0140 0.1298 -0.5417 28336TIP3 H241583 5.239 5.677 5.249 0.1852 0.5046 0.0990 28337TIP3 OH241584 3.874 10.411 0.685 -0.2261 -0.3585 -0.5025 28337TIP3 H141585 3.884 10.316 0.683 0.0653 -0.3547 0.2491 28337TIP3 H241586 3.899 10.440 0.597 -0.1944 -0.9625 -0.6970 28338TIP3 OH241587 0.698 5.355 1.250 -0.0709 -0.1438 1.1148 28338TIP3 H141588 0.790 5.329 1.239 -0.3054 -0.2373 -1.1673 28338TIP3 H241589 0.692 5.439 1.204 -1.0073 0.1548 1.7657 28339TIP3 OH241590 4.512 8.382 10.037 -0.1217 0.1999 -0.1717 28339TIP3 H141591 4.531 8.460 10.088 -0.1521 0.5154 -0.6303 28339TIP3 H241592 4.504 8.312 10.101 -3.2509 1.1081 0.6144 28340TIP3 OH241593 5.825 9.848 1.576 -0.6153 0.3656 0.3068 28340TIP3 H141594 5.811 9.845 1.481 0.9108 0.8108 0.0513 28340TIP3 H241595 5.812 9.940 1.600 -3.4071 -0.1081 0.9725 28341TIP3 OH241596 1.497 4.897 2.258 0.2399 -0.1775 0.3168 28341TIP3 H141597 1.504 4.943 2.175 1.5326 -0.3041 0.3365 28341TIP3 H241598 1.417 4.846 2.251 -1.4594 2.2871 0.4233 28342TIP3 OH241599 2.620 7.997 10.471 -0.1731 -0.0580 -0.0747 28342TIP3 H141600 2.683 8.028 10.406 0.9002 -0.4066 0.7725 28342TIP3 H241601 2.606 7.905 10.448 -0.2133 -0.0367 -0.1364 28343TIP3 OH241602 5.694 0.939 2.747 -0.8010 -0.1861 0.3512 28343TIP3 H141603 5.715 0.857 2.791 2.0202 0.9242 1.2889 28343TIP3 H241604 5.742 0.935 2.664 -0.0548 0.7251 0.7041 28344TIP3 OH241605 10.427 3.655 11.459 0.5781 0.3835 0.0669 28344TIP3 H141606 10.379 3.687 11.535 2.8204 1.6521 1.0156 28344TIP3 H241607 10.368 3.672 11.385 -1.5100 -0.5776 1.4035 28345TIP3 OH241608 8.536 0.591 9.892 0.2454 -0.2201 -0.3799 28345TIP3 H141609 8.444 0.571 9.911 -0.3097 -1.2019 -3.4980 28345TIP3 H241610 8.547 0.566 9.801 4.0820 -1.6956 0.3091 28346TIP3 OH241611 6.679 6.944 1.393 0.0177 -0.4461 -0.8044 28346TIP3 H141612 6.603 6.984 1.351 0.9381 2.3621 -0.0359 28346TIP3 H241613 6.751 6.960 1.332 0.4242 -0.9310 -0.4561 28347TIP3 OH241614 10.280 2.227 12.042 0.7421 0.1758 -0.2140 28347TIP3 H141615 10.305 2.316 12.070 -0.7100 0.4634 0.2604 28347TIP3 H241616 10.195 2.212 12.085 0.9773 -1.4527 -0.2861 28348TIP3 OH241617 2.995 6.831 10.972 -0.3883 -0.0469 -0.1540 28348TIP3 H141618 3.073 6.837 10.918 -1.3173 0.9969 -1.4442 28348TIP3 H241619 3.005 6.749 11.020 1.2904 -0.1272 -0.5759 28349TIP3 OH241620 2.618 0.631 3.776 0.2120 0.4498 -0.3692 28349TIP3 H141621 2.647 0.721 3.791 -0.9690 0.7143 0.4212 28349TIP3 H241622 2.555 0.614 3.846 -0.2964 -0.6669 -1.0769 28350TIP3 OH241623 7.347 10.164 2.690 -0.0922 0.0204 0.3648 28350TIP3 H141624 7.394 10.116 2.622 1.5539 0.7299 0.9560 28350TIP3 H241625 7.254 10.149 2.670 0.3502 -2.3155 -0.2032 28351TIP3 OH241626 6.400 10.902 1.276 0.0051 -0.0443 -0.0925 28351TIP3 H141627 6.402 10.846 1.198 -1.3389 1.0043 -0.9395 28351TIP3 H241628 6.485 10.889 1.317 0.2730 -1.5786 -1.0577 28352TIP3 OH241629 2.399 10.480 10.985 0.0771 -0.6081 0.7808 28352TIP3 H141630 2.422 10.569 10.957 -0.2277 -0.3801 1.2504 28352TIP3 H241631 2.481 10.431 10.977 0.2162 -0.3228 0.3878 28353TIP3 OH241632 7.122 1.240 10.131 0.1173 -0.3696 0.1825 28353TIP3 H141633 7.139 1.294 10.053 -0.4811 -0.0075 0.2978 28353TIP3 H241634 7.101 1.154 10.096 -0.4183 -0.1401 -0.0728 28354TIP3 OH241635 5.239 3.214 2.579 -0.5719 -0.6679 0.1517 28354TIP3 H141636 5.302 3.277 2.614 0.6529 -1.6771 -0.1560 28354TIP3 H241637 5.155 3.239 2.617 0.0030 0.7438 0.5346 28355TIP3 OH241638 2.540 8.823 3.118 0.3093 -0.0439 0.6645 28355TIP3 H141639 2.537 8.883 3.193 -0.3189 -1.2068 1.6106 28355TIP3 H241640 2.630 8.827 3.087 0.4955 0.6996 1.2846 28356TIP3 OH241641 11.354 3.141 1.399 0.0643 0.2180 -0.3127 28356TIP3 H141642 11.386 3.071 1.455 0.5903 1.0918 0.5030 28356TIP3 H241643 11.413 3.140 1.323 0.3430 0.0689 -0.0924 28357TIP3 OH241644 7.200 10.629 11.986 -0.1577 0.0178 0.4765 28357TIP3 H141645 7.227 10.716 12.015 -3.3205 1.3371 -0.0648 28357TIP3 H241646 7.184 10.580 12.066 -3.4957 1.8243 1.1204 28358TIP3 OH241647 1.972 3.883 3.788 0.0668 -0.4310 1.3627 28358TIP3 H141648 1.886 3.901 3.826 0.1641 1.0765 0.9439 28358TIP3 H241649 2.018 3.832 3.855 -0.9400 -0.7435 1.8309 28359TIP3 OH241650 1.615 2.212 12.655 0.0727 0.5299 0.0789 28359TIP3 H141651 1.646 2.226 12.745 3.0540 -2.4342 -0.2864 28359TIP3 H241652 1.693 2.227 12.601 -1.0809 0.0160 -1.8081 28360TIP3 OH241653 10.873 10.291 10.083 0.5122 -0.0252 -0.3312 28360TIP3 H141654 10.841 10.251 10.164 -0.8674 2.1403 0.2797 28360TIP3 H241655 10.920 10.369 10.112 -0.1217 0.8533 -1.6102 28361TIP3 OH241656 1.422 7.031 0.269 0.3819 0.4964 0.1291 28361TIP3 H141657 1.434 7.029 0.174 0.3376 0.2436 0.1280 28361TIP3 H241658 1.355 7.099 0.283 -0.5489 -0.3367 -0.1341 28362TIP3 OH241659 8.063 6.079 8.745 0.2168 -0.0510 -0.1671 28362TIP3 H141660 7.977 6.096 8.783 1.4584 0.1840 2.7612 28362TIP3 H241661 8.049 6.003 8.687 -1.7971 -0.5050 0.8431 28363TIP3 OH241662 4.823 1.757 10.196 -0.5370 0.6024 -0.4954 28363TIP3 H141663 4.842 1.673 10.238 -2.8640 0.0248 -0.4352 28363TIP3 H241664 4.907 1.801 10.192 0.5840 -1.2980 0.4291 28364TIP3 OH241665 0.768 7.633 13.162 0.8198 0.0403 0.5499 28364TIP3 H141666 0.726 7.587 13.088 2.1177 -0.5222 0.1237 28364TIP3 H241667 0.852 7.588 13.173 1.1912 0.9391 1.5621 28365TIP3 OH241668 2.364 2.569 11.112 -0.5523 -0.3188 -0.0226 28365TIP3 H141669 2.421 2.498 11.082 0.5475 -0.3147 1.8837 28365TIP3 H241670 2.289 2.567 11.052 0.7018 -1.3573 -1.6257 28366TIP3 OH241671 0.108 7.090 2.425 -0.1416 0.4413 0.0851 28366TIP3 H141672 0.203 7.105 2.423 0.0627 -0.4019 1.8335 28366TIP3 H241673 0.090 7.046 2.342 0.8314 1.3480 -0.6543 28367TIP3 OH241674 5.483 8.902 2.734 0.5965 -0.0747 -0.2391 28367TIP3 H141675 5.478 8.838 2.806 0.1283 -1.1974 -1.2367 28367TIP3 H241676 5.475 8.849 2.655 5.3109 0.5578 -1.4063 28368TIP3 OH241677 1.370 11.420 1.816 -0.4841 -0.5940 0.1173 28368TIP3 H141678 1.329 11.354 1.760 -0.9612 -1.3005 1.2583 28368TIP3 H241679 1.312 11.426 1.892 0.2436 0.1987 0.6255 28369TIP3 OH241680 1.546 9.888 2.108 -0.1871 0.6798 -0.8940 28369TIP3 H141681 1.630 9.857 2.076 -0.5995 -0.4443 -0.9325 28369TIP3 H241682 1.565 9.972 2.149 1.1039 0.0205 -0.0794 28370TIP3 OH241683 11.328 11.226 0.766 0.1563 0.1993 -0.4175 28370TIP3 H141684 11.411 11.213 0.811 0.2205 1.3475 -0.1942 28370TIP3 H241685 11.336 11.175 0.685 1.4142 1.0184 -0.8219 28371TIP3 OH241686 2.646 3.917 11.733 -0.4549 0.0923 -0.0501 28371TIP3 H141687 2.730 3.959 11.714 -0.8724 1.6652 1.3313 28371TIP3 H241688 2.581 3.972 11.691 -0.9165 -0.0054 0.5199 28372TIP3 OH241689 6.742 7.573 12.197 -0.4587 0.1455 -0.9344 28372TIP3 H141690 6.760 7.539 12.284 0.3892 0.8697 -0.8188 28372TIP3 H241691 6.804 7.645 12.185 -0.0095 -0.4580 -2.4502 28373TIP3 OH241692 4.684 8.100 2.640 0.3554 -0.7125 0.0071 28373TIP3 H141693 4.623 8.174 2.644 -0.9950 -1.6135 -2.0876 28373TIP3 H241694 4.768 8.140 2.616 0.3941 0.4196 1.8039 28374TIP3 OH241695 9.859 3.054 12.281 -0.2123 -0.1099 -0.1533 28374TIP3 H141696 9.870 2.962 12.255 1.1470 0.0161 -0.0780 28374TIP3 H241697 9.815 3.094 12.206 -1.2242 -0.9025 -0.0089 28375TIP3 OH241698 2.132 10.913 10.788 0.2945 0.0731 -0.2356 28375TIP3 H141699 2.101 10.952 10.869 0.8860 -0.7443 0.4037 28375TIP3 H241700 2.077 10.951 10.720 -1.6693 -0.8342 0.7760 28376TIP3 OH241701 3.828 7.891 9.843 -0.6606 -0.3732 0.3775 28376TIP3 H141702 3.899 7.898 9.907 0.7755 -2.0548 -0.9393 28376TIP3 H241703 3.749 7.915 9.892 0.6558 0.5859 2.1489 28377TIP3 OH241704 1.645 10.064 3.654 -0.0407 -0.4408 -0.4701 28377TIP3 H141705 1.640 10.051 3.560 1.1023 -2.9654 -0.2740 28377TIP3 H241706 1.554 10.060 3.684 -0.3308 -0.6629 -1.3573 28378TIP3 OH241707 3.305 2.729 3.313 0.0286 -0.2706 -0.5009 28378TIP3 H141708 3.278 2.677 3.238 0.3470 -0.0296 -0.7888 28378TIP3 H241709 3.243 2.803 3.314 -0.2164 -0.4781 -0.2922 28379TIP3 OH241710 5.359 0.086 11.806 -0.0611 -0.2247 -0.6423 28379TIP3 H141711 5.422 0.100 11.876 0.8951 0.0648 -1.5381 28379TIP3 H241712 5.326 -0.003 11.820 1.1589 -0.6917 -0.6219 28380TIP3 OH241713 0.452 5.230 12.499 -0.2780 -0.4145 -0.5180 28380TIP3 H141714 0.475 5.247 12.408 0.3854 1.7241 -0.0036 28380TIP3 H241715 0.359 5.252 12.505 0.1119 1.2928 -0.3035 28381TIP3 OH241716 1.647 8.775 3.459 -0.3216 -0.1833 -0.1503 28381TIP3 H141717 1.683 8.695 3.421 0.0956 -0.2767 0.4408 28381TIP3 H241718 1.720 8.837 3.456 0.4683 -0.8656 2.5990 28382TIP3 OH241719 3.826 0.664 4.428 -0.3653 0.0697 0.4995 28382TIP3 H141720 3.825 0.735 4.492 -0.2334 -0.2571 0.8736 28382TIP3 H241721 3.832 0.707 4.343 -0.1031 0.4981 0.7331 28383TIP3 OH241722 10.865 3.967 9.343 -0.0250 0.0616 -0.7995 28383TIP3 H141723 10.887 4.060 9.329 -0.1444 0.0151 -1.3167 28383TIP3 H241724 10.858 3.931 9.255 0.5780 -0.5744 -0.5947 28384TIP3 OH241725 9.902 2.995 0.679 0.0847 -0.1556 -0.3535 28384TIP3 H141726 9.903 2.899 0.670 0.4687 -0.5186 2.5577 28384TIP3 H241727 9.809 3.018 0.679 -0.0187 -0.5545 -0.8159 28385TIP3 OH241728 5.130 7.730 1.840 0.4077 0.5017 0.9233 28385TIP3 H141729 5.156 7.781 1.763 0.1250 1.6026 1.5438 28385TIP3 H241730 5.149 7.639 1.815 1.2559 0.9256 -0.0632 28386TIP3 OH241731 4.336 4.153 4.278 0.0242 -0.5280 -0.4311 28386TIP3 H141732 4.244 4.177 4.270 -0.0082 -0.5008 -0.0027 28386TIP3 H241733 4.340 4.065 4.241 -0.0113 -0.1994 -1.2323 28387TIP3 OH241734 10.258 10.270 3.945 0.0739 0.5396 -0.3256 28387TIP3 H141735 10.340 10.309 3.915 0.3797 0.2275 0.0974 28387TIP3 H241736 10.285 10.195 3.999 -0.4923 0.2791 -0.3981 28388TIP3 OH241737 0.078 8.951 11.155 -0.4123 -0.0532 0.1747 28388TIP3 H141738 0.064 8.942 11.061 4.9213 1.7307 -1.1537 28388TIP3 H241739 0.133 8.877 11.179 0.3727 0.8330 1.2411 28389TIP3 OH241740 9.542 0.973 11.297 0.0609 -0.5355 -0.0834 28389TIP3 H141741 9.497 0.899 11.338 0.5015 -1.6957 -1.6103 28389TIP3 H241742 9.615 0.993 11.356 -0.7262 -0.5449 0.9205 28390TIP3 OH241743 6.394 0.049 1.625 0.2118 0.3315 -0.2065 28390TIP3 H141744 6.350 0.033 1.541 0.4239 0.2553 -0.3055 28390TIP3 H241745 6.455 0.121 1.606 -0.3678 0.9050 0.1034 28391TIP3 OH241746 6.900 2.176 9.165 0.1159 0.4487 -0.6228 28391TIP3 H141747 6.843 2.214 9.098 -1.1947 -1.3262 -0.5979 28391TIP3 H241748 6.845 2.169 9.243 0.3893 -1.0992 -0.5270 28392TIP3 OH241749 1.419 11.104 1.558 0.3976 0.4886 0.2396 28392TIP3 H141750 1.433 11.049 1.635 -2.3635 -3.7118 -1.8704 28392TIP3 H241751 1.481 11.071 1.494 1.3321 2.6203 -0.0192 28393TIP3 OH241752 4.388 11.682 12.455 0.5597 -0.3628 0.0725 28393TIP3 H141753 4.410 11.633 12.534 -1.5744 -0.4491 0.6683 28393TIP3 H241754 4.297 11.660 12.438 0.9686 -0.4116 -2.4881 28394TIP3 OH241755 10.706 0.525 1.254 -0.2223 -0.3180 -0.0700 28394TIP3 H141756 10.756 0.467 1.311 0.2507 0.3307 0.1911 28394TIP3 H241757 10.619 0.486 1.250 0.4802 -1.8698 -1.1106 28395TIP3 OH241758 0.264 2.283 2.923 0.4309 -0.0386 0.6772 28395TIP3 H141759 0.343 2.230 2.930 -0.7228 -1.5603 3.4596 28395TIP3 H241760 0.248 2.315 3.012 -1.0613 1.8460 -0.1911 28396TIP3 OH241761 2.405 9.344 3.892 -0.2261 -0.2654 -0.4231 28396TIP3 H141762 2.468 9.410 3.861 -0.0830 0.6700 1.7072 28396TIP3 H241763 2.436 9.320 3.979 -2.6382 -0.0052 0.5870 28397TIP3 OH241764 0.692 6.845 0.091 -0.3595 -0.2082 0.8796 28397TIP3 H141765 0.623 6.911 0.094 -2.4979 -2.1828 -0.6522 28397TIP3 H241766 0.691 6.804 0.177 -0.9550 -0.0692 0.9416 28398TIP3 OH241767 8.412 0.162 2.530 0.6741 0.1967 0.2695 28398TIP3 H141768 8.389 0.226 2.597 0.2127 -0.7658 1.0533 28398TIP3 H241769 8.486 0.202 2.484 -1.3090 2.5506 -1.1209 28399TIP3 OH241770 1.300 10.896 4.887 -0.3711 -0.4262 -0.7780 28399TIP3 H141771 1.280 10.803 4.894 -1.0749 -0.2764 -0.6423 28399TIP3 H241772 1.391 10.900 4.857 -0.3241 -1.1517 -0.7412 28400TIP3 OH241773 11.592 1.575 2.759 0.3893 -0.1827 -0.7280 28400TIP3 H141774 11.641 1.631 2.699 -0.0292 0.0519 -0.8601 28400TIP3 H241775 11.525 1.632 2.796 0.5622 -0.3602 -0.1273 28401TIP3 OH241776 2.597 7.203 1.565 -0.0461 0.2505 -0.0029 28401TIP3 H141777 2.593 7.111 1.592 -0.6311 -0.4953 -2.3427 28401TIP3 H241778 2.540 7.249 1.627 -0.1363 -1.0427 0.9158 28402TIP3 OH241779 2.690 8.157 9.200 0.0587 0.0537 1.2770 28402TIP3 H141780 2.701 8.171 9.294 -0.4265 1.6264 1.1199 28402TIP3 H241781 2.779 8.145 9.167 0.3004 0.3271 1.8113 28403TIP3 OH241782 6.596 6.476 4.170 -0.0930 -0.4258 -0.0439 28403TIP3 H141783 6.518 6.423 4.182 -0.5700 0.3558 0.4116 28403TIP3 H241784 6.630 6.489 4.258 0.1983 -0.2473 -0.1816 28404TIP3 OH241785 1.599 6.519 8.816 -0.2209 0.1461 -1.1768 28404TIP3 H141786 1.551 6.532 8.898 0.2666 0.0570 -0.8719 28404TIP3 H241787 1.619 6.425 8.816 0.7194 0.3414 -0.8661 28405TIP3 OH241788 9.429 7.596 4.004 0.2512 0.6658 0.1278 28405TIP3 H141789 9.511 7.547 4.002 -1.0170 -1.7187 1.9529 28405TIP3 H241790 9.450 7.676 4.052 1.6173 0.3867 0.0311 28406TIP3 OH241791 8.494 4.581 11.315 -0.7366 -0.1743 -0.0861 28406TIP3 H141792 8.405 4.547 11.328 -1.2271 1.0827 -0.0125 28406TIP3 H241793 8.538 4.513 11.264 -0.9395 -2.0050 2.0230 28407TIP3 OH241794 0.985 8.742 4.846 -0.0747 -0.1543 0.1169 28407TIP3 H141795 1.035 8.743 4.764 2.4391 -2.2149 1.4911 28407TIP3 H241796 1.028 8.809 4.900 -1.8870 1.3847 -0.2403 28408TIP3 OH241797 10.532 8.245 9.830 -0.2431 1.1502 0.0846 28408TIP3 H141798 10.580 8.302 9.891 1.1853 0.7842 -0.6446 28408TIP3 H241799 10.520 8.163 9.877 1.3695 0.6680 -0.2786 28409TIP3 OH241800 9.225 2.308 9.369 0.3485 -0.0340 0.0578 28409TIP3 H141801 9.290 2.257 9.319 0.7400 0.6557 -0.1411 28409TIP3 H241802 9.142 2.291 9.325 0.2006 -1.6955 0.8796 28410TIP3 OH241803 4.211 11.311 12.406 0.2345 -0.1191 -0.7586 28410TIP3 H141804 4.144 11.244 12.394 0.8255 -0.9251 0.2195 28410TIP3 H241805 4.274 11.295 12.337 0.7710 -1.1010 -0.0640 28411TIP3 OH241806 0.337 4.662 3.850 0.5414 -0.2726 0.3969 28411TIP3 H141807 0.324 4.592 3.914 -1.4363 0.4084 0.8021 28411TIP3 H241808 0.292 4.632 3.771 0.9020 -0.0614 0.1055 28412TIP3 OH241809 2.540 10.819 4.749 -0.1493 -0.0542 0.0009 28412TIP3 H141810 2.593 10.881 4.799 0.6292 -0.0119 -0.8513 28412TIP3 H241811 2.450 10.838 4.776 0.1348 0.9561 0.2877 28413TIP3 OH241812 2.103 9.683 2.171 0.0600 0.0629 0.1919 28413TIP3 H141813 2.165 9.659 2.240 -1.0029 -0.0713 1.1396 28413TIP3 H241814 2.085 9.776 2.186 1.2751 0.5473 -1.1200 28414TIP3 OH241815 10.357 1.889 9.708 0.1117 -0.1151 -0.2766 28414TIP3 H141816 10.334 1.809 9.755 0.0870 -0.9894 -1.6842 28414TIP3 H241817 10.276 1.939 9.704 -0.0914 -0.4278 -0.1204 28415TIP3 OH241818 5.822 6.280 12.013 -0.0896 -0.2328 0.3087 28415TIP3 H141819 5.803 6.353 11.953 -1.2947 -1.2413 -0.5947 28415TIP3 H241820 5.791 6.311 12.098 -2.3275 -0.3055 -0.4046 28416TIP3 OH241821 10.124 11.250 8.414 0.2349 0.2040 -0.2328 28416TIP3 H141822 10.086 11.251 8.326 0.5537 0.5959 -0.3705 28416TIP3 H241823 10.154 11.339 8.428 -0.1289 0.2308 0.4213 28417TIP3 OH241824 10.252 0.992 1.514 -0.0521 -0.0029 0.2502 28417TIP3 H141825 10.158 0.984 1.500 0.1717 0.2616 -1.7587 28417TIP3 H241826 10.261 1.031 1.601 -1.7532 -0.6187 0.7401 28418TIP3 OH241827 1.947 9.168 0.310 0.1373 -0.2025 0.6697 28418TIP3 H141828 2.037 9.168 0.277 -0.6571 -1.4724 -1.7630 28418TIP3 H241829 1.892 9.168 0.231 -2.0028 -0.2014 2.0658 28419TIP3 OH241830 0.165 1.184 4.055 0.5899 -0.1045 0.1352 28419TIP3 H141831 0.168 1.248 4.126 1.8135 -0.3998 0.3935 28419TIP3 H241832 0.141 1.102 4.098 0.1452 -0.0424 0.0032 28420TIP3 OH241833 4.828 6.265 11.774 -0.2575 -0.0644 -0.0668 28420TIP3 H141834 4.770 6.315 11.831 -0.8069 0.6135 -1.1865 28420TIP3 H241835 4.844 6.183 11.821 -0.0360 0.8004 1.4129 28421TIP3 OH241836 2.260 4.376 10.396 -0.0329 -0.1570 0.0564 28421TIP3 H141837 2.191 4.378 10.462 -0.1108 0.5283 -0.0326 28421TIP3 H241838 2.313 4.299 10.417 0.5293 0.5984 1.5075 28422TIP3 OH241839 7.367 0.204 13.056 -0.5219 0.3680 -0.0246 28422TIP3 H141840 7.429 0.173 13.122 -1.4513 -1.3889 0.0734 28422TIP3 H241841 7.301 0.252 13.105 -0.1308 0.8240 0.0628 28423TIP3 OH241842 1.115 6.495 3.524 -0.2450 0.1809 -0.0550 28423TIP3 H141843 1.036 6.455 3.561 1.1327 -0.1295 2.8221 28423TIP3 H241844 1.183 6.481 3.590 2.4947 -0.3027 -2.7165 28424TIP3 OH241845 3.234 11.024 4.297 0.1413 -0.1977 -0.6312 28424TIP3 H141846 3.287 11.017 4.376 0.0732 -0.2221 -0.5883 28424TIP3 H241847 3.263 11.106 4.256 -0.4776 0.2796 -0.1082 28425TIP3 OH241848 8.580 1.670 2.586 0.5931 0.4851 -0.3977 28425TIP3 H141849 8.656 1.720 2.557 0.7102 1.3781 1.3262 28425TIP3 H241850 8.581 1.591 2.532 2.1657 0.9302 -1.0715 28426TIP3 OH241851 3.058 3.186 1.907 0.6313 0.3972 -0.9642 28426TIP3 H141852 3.077 3.208 1.816 2.1964 0.6392 -0.6056 28426TIP3 H241853 3.135 3.137 1.936 0.2304 0.4828 0.2953 28427TIP3 OH241854 4.362 8.441 3.352 0.4683 -0.2369 -0.0147 28427TIP3 H141855 4.386 8.431 3.260 1.7047 -2.3394 0.4758 28427TIP3 H241856 4.443 8.468 3.396 0.6713 -2.0651 0.8397 28428TIP3 OH241857 7.298 3.695 3.735 -0.1603 0.6780 -0.0635 28428TIP3 H141858 7.350 3.623 3.701 -1.1291 -0.7032 1.2628 28428TIP3 H241859 7.362 3.756 3.772 0.5940 -0.5802 0.7740 28429TIP3 OH241860 2.096 0.047 0.316 0.5975 0.1088 -0.0383 28429TIP3 H141861 2.032 0.004 0.373 0.0333 0.9689 -0.0013 28429TIP3 H241862 2.078 0.141 0.327 1.7485 0.3518 -0.1719 28430TIP3 OH241863 10.257 4.563 10.984 0.3637 -0.0952 0.1698 28430TIP3 H141864 10.214 4.483 10.954 2.4539 -1.0192 -0.5438 28430TIP3 H241865 10.279 4.610 10.904 0.7425 0.3138 0.5072 28431TIP3 OH241866 4.117 10.116 2.005 0.3363 0.5686 0.3383 28431TIP3 H141867 4.059 10.120 1.928 0.2992 1.5558 0.4007 28431TIP3 H241868 4.156 10.029 2.001 -1.3048 -0.1956 0.4079 28432TIP3 OH241869 2.165 3.420 12.630 -0.0184 0.3479 0.3733 28432TIP3 H141870 2.203 3.481 12.567 -1.3654 0.8272 -0.0148 28432TIP3 H241871 2.175 3.334 12.590 2.3933 0.1909 1.1675 28433TIP3 OH241872 6.937 7.587 2.491 -0.1456 -0.3753 -0.0186 28433TIP3 H141873 6.995 7.562 2.563 -0.4433 -1.4568 -0.1367 28433TIP3 H241874 6.876 7.650 2.531 0.4729 -0.0011 0.3503 28434TIP3 OH241875 4.984 10.838 10.544 0.1451 -0.1285 -0.1501 28434TIP3 H141876 4.907 10.782 10.533 0.1579 0.0250 -1.1205 28434TIP3 H241877 4.978 10.869 10.634 -1.9604 1.3660 -0.7053 28435TIP3 OH241878 10.724 7.810 0.024 0.2257 0.6091 0.2541 28435TIP3 H141879 10.818 7.794 0.022 0.0010 -1.0849 -2.4459 28435TIP3 H241880 10.712 7.894 -0.022 0.3775 0.2373 -0.4827 28436TIP3 OH241881 2.991 0.771 11.159 -0.7145 -0.0818 0.4762 28436TIP3 H141882 2.929 0.706 11.191 -1.1775 0.7284 1.2841 28436TIP3 H241883 2.987 0.764 11.064 0.4332 -2.3115 0.5158 28437TIP3 OH241884 0.396 2.768 0.413 0.6598 0.1759 0.2522 28437TIP3 H141885 0.317 2.791 0.460 0.6858 0.7881 0.0024 28437TIP3 H241886 0.428 2.689 0.457 -1.0394 -1.1397 -0.7319 28438TIP3 OH241887 7.563 2.154 1.267 0.0297 0.7780 -0.6866 28438TIP3 H141888 7.565 2.114 1.180 -0.0819 -0.5677 -0.1022 28438TIP3 H241889 7.526 2.241 1.253 0.8896 0.9390 -2.1047 28439TIP3 OH241890 0.089 10.225 12.691 -0.0635 0.5158 -0.1695 28439TIP3 H141891 0.171 10.192 12.726 -0.2296 0.9192 0.6236 28439TIP3 H241892 0.108 10.315 12.664 -0.3144 0.7120 0.2960 28440TIP3 OH241893 4.410 2.067 0.824 -0.3897 -0.0366 -0.0725 28440TIP3 H141894 4.442 2.078 0.913 0.7831 1.8270 -0.6634 28440TIP3 H241895 4.315 2.081 0.831 -0.5190 -1.2681 1.0426 28441TIP3 OH241896 2.076 3.062 3.535 0.5204 0.3713 -0.5521 28441TIP3 H141897 2.099 3.040 3.445 -0.3965 -1.4592 -0.3954 28441TIP3 H241898 2.102 2.985 3.585 0.5600 1.1627 0.6852 28442TIP3 OH241899 11.492 5.668 8.665 -0.2226 0.1552 0.1642 28442TIP3 H141900 11.566 5.610 8.683 -0.8821 -0.9316 -0.5343 28442TIP3 H241901 11.511 5.704 8.578 -2.7104 -3.9159 -2.4233 28443TIP3 OH241902 6.152 10.688 12.595 -0.1580 -0.2644 0.2235 28443TIP3 H141903 6.114 10.719 12.513 0.9603 0.1889 -0.1417 28443TIP3 H241904 6.091 10.717 12.662 -1.5922 -1.4851 -0.5077 28444TIP3 OH241905 2.913 5.347 4.146 0.3982 0.1101 -0.2685 28444TIP3 H141906 2.855 5.422 4.162 -2.6962 -1.9742 -0.8748 28444TIP3 H241907 2.976 5.351 4.218 -1.4848 1.6255 1.4313 28445TIP3 OH241908 6.568 10.635 11.877 0.4554 0.3926 -0.3836 28445TIP3 H141909 6.641 10.639 11.939 -0.3120 0.8294 0.5220 28445TIP3 H241910 6.603 10.588 11.802 1.6022 0.4034 0.1210 28446TIP3 OH241911 6.196 8.657 3.096 0.2811 0.1259 -0.1426 28446TIP3 H141912 6.140 8.734 3.100 1.2643 0.8802 -0.6091 28446TIP3 H241913 6.269 8.676 3.156 1.2562 0.1818 -1.3102 28447TIP3 OH241914 10.681 5.633 2.981 0.1237 0.1945 -0.0278 28447TIP3 H141915 10.727 5.662 3.060 -0.3005 -1.0929 0.7415 28447TIP3 H241916 10.669 5.539 2.994 -1.6651 0.2778 -0.7447 28448TIP3 OH241917 0.631 9.198 9.478 0.6596 0.0273 -0.1156 28448TIP3 H141918 0.539 9.187 9.453 0.5963 -1.7791 0.7216 28448TIP3 H241919 0.628 9.237 9.565 0.6240 -0.8973 0.3140 28449TIP3 OH241920 4.209 1.361 2.426 -0.6801 -0.3653 0.1258 28449TIP3 H141921 4.166 1.347 2.342 -0.8292 -0.0404 0.1456 28449TIP3 H241922 4.191 1.282 2.476 -0.1225 -0.7977 -0.3468 28450TIP3 OH241923 1.693 7.153 10.603 -0.2717 -0.2671 0.2066 28450TIP3 H141924 1.659 7.184 10.687 1.1200 1.1778 0.2824 28450TIP3 H241925 1.782 7.123 10.622 -0.1024 -0.3673 -0.6668 28451TIP3 OH241926 7.460 5.201 2.411 -1.0011 -0.1688 0.2771 28451TIP3 H141927 7.385 5.141 2.410 -0.1518 -1.2548 -0.4119 28451TIP3 H241928 7.509 5.177 2.489 -0.5024 -0.5935 -0.1573 28452TIP3 OH241929 7.765 11.312 3.591 0.0820 0.5533 0.1534 28452TIP3 H141930 7.824 11.237 3.581 -0.2942 0.0140 1.6543 28452TIP3 H241931 7.688 11.275 3.636 -1.1003 1.3819 -1.1111 28453TIP3 OH241932 9.941 2.447 0.680 0.5610 0.2434 0.5703 28453TIP3 H141933 10.022 2.491 0.656 -0.3660 1.2157 -1.0227 28453TIP3 H241934 9.942 2.365 0.629 0.2538 0.5762 0.0188 28454TIP3 OH241935 10.272 4.267 9.390 -0.0455 -0.2322 0.0398 28454TIP3 H141936 10.238 4.354 9.368 0.3512 0.0012 0.3372 28454TIP3 H241937 10.214 4.235 9.459 -1.2713 -0.9503 -1.2585 28455TIP3 OH241938 1.045 8.785 10.796 -0.1759 -0.0103 0.4441 28455TIP3 H141939 1.046 8.876 10.767 -0.5591 -0.3767 -0.7788 28455TIP3 H241940 0.987 8.740 10.734 1.9212 -1.5614 -0.5205 28456TIP3 OH241941 4.704 4.640 3.467 0.4788 -0.5807 0.0784 28456TIP3 H141942 4.654 4.583 3.408 -0.0020 0.8552 -0.9879 28456TIP3 H241943 4.638 4.681 3.523 0.8804 -1.5011 1.2635 28457TIP3 OH241944 8.588 4.687 10.113 0.8378 -0.3335 0.0413 28457TIP3 H141945 8.570 4.697 10.020 0.7189 -0.4125 0.0555 28457TIP3 H241946 8.679 4.714 10.123 0.3326 1.4214 0.1959 28458TIP3 OH241947 6.227 11.517 12.315 0.4086 0.6637 -0.3039 28458TIP3 H141948 6.264 11.559 12.393 -1.8305 1.7328 0.2484 28458TIP3 H241949 6.216 11.426 12.340 1.4233 0.5985 -0.0404 28459TIP3 OH241950 1.624 10.481 2.891 -0.2360 -0.1785 0.1293 28459TIP3 H141951 1.693 10.498 2.827 0.4747 -2.4832 0.1785 28459TIP3 H241952 1.545 10.519 2.852 0.8394 1.6660 -0.3671 28460TIP3 OH241953 7.324 9.666 2.058 0.3259 0.2138 0.1770 28460TIP3 H141954 7.327 9.745 2.004 1.2820 0.1156 0.0674 28460TIP3 H241955 7.407 9.621 2.040 -0.5462 -1.2600 -0.4142 28461TIP3 OH241956 9.695 2.945 1.548 0.3718 -0.5842 0.1601 28461TIP3 H141957 9.767 2.909 1.599 1.7194 0.1047 -1.1557 28461TIP3 H241958 9.707 3.040 1.553 0.5880 -0.4966 -1.4408 28462TIP3 OH241959 8.278 7.464 12.481 -0.3618 -0.1664 0.3959 28462TIP3 H141960 8.363 7.478 12.441 -1.0549 1.0164 -0.7311 28462TIP3 H241961 8.295 7.404 12.554 1.4434 0.2134 0.3192 28463TIP3 OH241962 6.881 1.108 8.449 0.4311 0.2972 -0.2523 28463TIP3 H141963 6.938 1.178 8.417 0.0605 -0.1834 -2.0578 28463TIP3 H241964 6.827 1.084 8.374 -2.2149 0.7288 1.3811 28464TIP3 OH241965 6.410 11.457 3.416 -0.3560 -0.2457 -0.6223 28464TIP3 H141966 6.388 11.500 3.334 -0.5664 -2.0816 -1.5806 28464TIP3 H241967 6.375 11.515 3.484 -0.5651 1.0877 -1.8246 28465TIP3 OH241968 9.603 3.601 11.947 -0.2053 -0.3527 -0.5118 28465TIP3 H141969 9.570 3.674 11.999 -0.5679 -0.4483 -0.6033 28465TIP3 H241970 9.529 3.575 11.892 0.0378 -0.5402 -0.7550 28466TIP3 OH241971 4.367 11.723 9.029 0.8504 0.5930 0.2967 28466TIP3 H141972 4.285 11.704 9.074 0.7654 0.0777 -0.0641 28466TIP3 H241973 4.413 11.640 9.027 1.6131 0.9812 0.9338 28467TIP3 OH241974 4.301 7.841 4.174 0.4621 0.1067 0.0417 28467TIP3 H141975 4.338 7.902 4.110 -0.2052 0.4439 -0.0367 28467TIP3 H241976 4.336 7.756 4.149 0.5637 0.3028 -0.5030 28468TIP3 OH241977 10.532 6.940 11.695 -0.0217 0.5362 0.3244 28468TIP3 H141978 10.512 6.846 11.703 0.6547 -0.1852 -3.9598 28468TIP3 H241979 10.451 6.979 11.663 0.3429 0.9717 -0.0735 28469TIP3 OH241980 7.518 0.170 11.404 -0.1955 -0.3047 -0.0858 28469TIP3 H141981 7.610 0.168 11.431 0.2262 -0.2063 -1.4832 28469TIP3 H241982 7.486 0.081 11.421 0.1909 -0.3867 0.2317 28470TIP3 OH241983 8.331 2.277 1.641 0.5082 0.3010 0.6089 28470TIP3 H141984 8.335 2.226 1.723 0.2917 -0.1416 0.3479 28470TIP3 H241985 8.258 2.337 1.655 1.2556 1.0939 1.2260 28471TIP3 OH241986 7.032 3.000 9.008 -0.5503 -0.0439 0.0880 28471TIP3 H141987 7.071 3.050 9.078 -1.3175 -0.3827 0.7750 28471TIP3 H241988 7.006 2.917 9.049 -0.1134 -0.6493 -0.8174 28472TIP3 OH241989 1.672 1.450 10.858 -0.6941 -0.3047 0.2800 28472TIP3 H141990 1.695 1.543 10.855 -0.3484 -0.3558 0.9484 28472TIP3 H241991 1.738 1.407 10.804 -1.0365 -0.1330 -0.2804 28473TIP3 OH241992 10.850 10.979 10.022 -0.1754 -0.5601 0.0774 28473TIP3 H141993 10.852 10.944 9.933 1.0130 0.8460 -0.4789 28473TIP3 H241994 10.848 11.074 10.010 -0.7794 -0.3665 1.5577 28474TIP3 OH241995 4.285 3.713 13.085 0.1590 0.0260 -0.2442 28474TIP3 H141996 4.294 3.684 13.176 0.8419 -0.6541 -0.5071 28474TIP3 H241997 4.353 3.780 13.074 2.6841 -2.4738 -1.2098 28475TIP3 OH241998 6.288 10.654 9.617 -0.4059 0.4628 0.2951 28475TIP3 H141999 6.195 10.632 9.611 -0.3722 0.2876 0.4160 28475TIP3 H242000 6.327 10.616 9.538 -0.2564 -0.3738 0.7666 28476TIP3 OH242001 8.161 5.400 3.821 0.2554 -0.6500 0.3964 28476TIP3 H142002 8.104 5.477 3.818 0.5106 -0.4532 0.5174 28476TIP3 H242003 8.174 5.383 3.914 -1.4227 -2.0624 0.4179 28477TIP3 OH242004 6.276 6.892 2.031 0.2822 0.1284 -0.1628 28477TIP3 H142005 6.217 6.951 2.079 -0.6388 -1.5018 0.8049 28477TIP3 H242006 6.329 6.851 2.100 -0.7270 -1.9011 -0.5364 28478TIP3 OH242007 9.554 7.446 3.431 -0.2124 -0.1524 -0.2396 28478TIP3 H142008 9.495 7.521 3.441 -1.3806 -0.9185 -1.1015 28478TIP3 H242009 9.625 7.478 3.375 -1.6764 -0.1740 -2.2053 28479TIP3 OH242010 10.080 11.733 9.944 -0.1284 -0.6788 0.4024 28479TIP3 H142011 10.133 11.693 9.876 -1.3308 -0.6038 -0.6151 28479TIP3 H242012 10.017 11.665 9.969 -0.7651 -0.1605 0.2369 28480TIP3 OH242013 7.698 9.819 4.120 0.3830 0.2547 0.6291 28480TIP3 H142014 7.611 9.834 4.156 0.8509 -1.3674 2.6805 28480TIP3 H242015 7.689 9.740 4.067 0.0501 1.7260 -1.6238 28481TIP3 OH242016 9.526 0.049 2.681 -0.1152 -0.3175 0.4070 28481TIP3 H142017 9.545 0.054 2.775 0.4343 -2.8968 0.5056 28481TIP3 H242018 9.431 0.035 2.676 -0.2274 0.3410 0.5145 28482TIP3 OH242019 11.674 10.055 1.697 -0.6398 -0.5135 0.1366 28482TIP3 H142020 11.681 10.145 1.730 -0.2220 -1.0923 1.7653 28482TIP3 H242021 11.689 10.001 1.775 1.4269 -2.0139 -1.2018 28483TIP3 OH242022 8.049 11.282 9.055 0.1867 -0.1563 0.3524 28483TIP3 H142023 7.995 11.205 9.037 -1.0953 0.8498 -0.3038 28483TIP3 H242024 8.037 11.297 9.149 -0.2280 -0.2810 0.3252 28484TIP3 OH242025 7.792 5.980 11.877 -0.1787 0.3141 -0.1000 28484TIP3 H142026 7.818 6.048 11.939 -2.0454 -0.1748 1.3257 28484TIP3 H242027 7.747 6.026 11.807 -0.2273 0.6837 0.1738 28485TIP3 OH242028 8.414 10.509 1.255 -0.4688 -0.0878 0.0749 28485TIP3 H142029 8.477 10.581 1.247 1.0936 -1.3148 1.0188 28485TIP3 H242030 8.378 10.518 1.343 -1.1576 0.2153 -0.2277 28486TIP3 OH242031 3.573 10.552 9.531 0.0337 0.2397 -0.2219 28486TIP3 H142032 3.495 10.496 9.527 -0.3472 0.7723 -0.4001 28486TIP3 H242033 3.587 10.568 9.624 1.0302 -1.3578 -0.0671 28487TIP3 OH242034 0.442 0.160 12.310 -0.3446 0.6666 -0.4683 28487TIP3 H142035 0.369 0.106 12.279 0.3941 -0.7659 0.2110 28487TIP3 H242036 0.462 0.217 12.236 -0.1131 -1.0966 -1.8481 28488TIP3 OH242037 10.297 8.171 1.461 -0.3283 -0.0146 0.0141 28488TIP3 H142038 10.321 8.260 1.484 -0.2189 0.4498 -1.7119 28488TIP3 H242039 10.346 8.116 1.522 -3.5212 1.0637 3.9328 28489TIP3 OH242040 1.819 11.656 9.839 0.0314 -0.1439 0.4496 28489TIP3 H142041 1.821 11.601 9.917 -0.5208 -0.4194 0.2702 28489TIP3 H242042 1.909 11.654 9.806 -0.3851 -2.5384 -0.6826 28490TIP3 OH242043 9.709 3.776 1.858 -0.0228 0.0314 -0.0550 28490TIP3 H142044 9.764 3.705 1.891 1.5803 2.7177 3.9108 28490TIP3 H242045 9.659 3.804 1.935 -1.4083 2.4761 -1.7110 28491TIP3 OH242046 2.749 0.634 0.309 0.2240 0.2503 0.3453 28491TIP3 H142047 2.769 0.724 0.333 0.9782 -0.2544 1.6595 28491TIP3 H242048 2.787 0.623 0.222 0.2689 1.1438 0.2480 28492TIP3 OH242049 6.557 0.915 2.407 0.2682 0.1798 -0.0500 28492TIP3 H142050 6.649 0.930 2.385 0.1647 0.0731 -0.5648 28492TIP3 H242051 6.509 0.975 2.348 -0.0369 -0.4871 -0.4891 28493TIP3 OH242052 0.149 5.577 2.289 0.7731 -0.4310 0.0141 28493TIP3 H142053 0.244 5.575 2.287 0.7799 -0.5023 0.3669 28493TIP3 H242054 0.124 5.619 2.207 1.0999 -0.6991 -0.2245 28494TIP3 OH242055 3.488 10.764 12.024 -0.0685 0.0642 0.0953 28494TIP3 H142056 3.443 10.711 12.090 0.8338 -1.8054 -0.7243 28494TIP3 H242057 3.436 10.754 11.945 -0.4771 1.3131 0.1870 28495TIP3 OH242058 8.767 6.208 0.589 -0.1469 0.0173 0.1168 28495TIP3 H142059 8.820 6.162 0.655 0.1053 -0.0162 -0.1079 28495TIP3 H242060 8.730 6.138 0.535 1.9436 0.1168 -1.5524 28496TIP3 OH242061 10.325 6.217 1.813 0.3565 0.6393 0.0716 28496TIP3 H142062 10.371 6.154 1.759 0.5376 -1.4460 2.4749 28496TIP3 H242063 10.237 6.181 1.822 0.0702 1.4028 0.4095 28497TIP3 OH242064 7.838 10.696 1.615 0.5119 -0.0199 -0.3018 28497TIP3 H142065 7.856 10.775 1.666 -0.2333 0.1214 -0.2567 28497TIP3 H242066 7.762 10.718 1.561 0.0270 -0.8390 0.0248 28498TIP3 OH242067 6.336 9.392 3.152 -0.4376 -0.0749 0.2009 28498TIP3 H142068 6.314 9.304 3.181 -0.0680 -1.3531 -2.9822 28498TIP3 H242069 6.422 9.410 3.191 0.3310 -1.9192 -0.5652 28499TIP3 OH242070 2.139 10.186 1.595 -0.4627 0.1619 -0.3476 28499TIP3 H142071 2.102 10.116 1.648 0.4951 1.7955 2.6989 28499TIP3 H242072 2.230 10.160 1.580 -0.7432 -0.3184 -1.3159 28500TIP3 OH242073 3.880 0.888 2.995 0.5102 -0.1902 -0.5175 28500TIP3 H142074 3.904 0.912 3.085 -0.2375 2.1438 -0.8597 28500TIP3 H242075 3.950 0.830 2.966 -0.3578 -2.9181 2.2824 28501TIP3 OH242076 2.776 10.142 12.648 -0.4232 -0.0596 0.1522 28501TIP3 H142077 2.869 10.164 12.636 -0.2795 0.4715 1.8676 28501TIP3 H242078 2.732 10.227 12.650 -0.8421 -0.2739 0.0570 28502TIP3 OH242079 8.574 3.631 12.121 -0.0456 0.0100 0.0682 28502TIP3 H142080 8.517 3.707 12.111 0.3755 0.1400 -1.4989 28502TIP3 H242081 8.518 3.556 12.099 -0.0339 -0.0035 0.0834 28503TIP3 OH242082 2.533 3.595 11.685 -0.4002 0.4680 0.1614 28503TIP3 H142083 2.577 3.678 11.670 -1.3447 1.3767 1.9788 28503TIP3 H242084 2.590 3.548 11.746 1.0963 -1.1437 -2.3035 28504TIP3 OH242085 0.086 10.955 1.269 0.6189 0.5462 0.0136 28504TIP3 H142086 0.008 10.924 1.222 0.0858 -1.1311 1.8676 28504TIP3 H242087 0.053 10.988 1.352 1.7900 0.8494 0.3841 28505TIP3 OH242088 7.176 6.012 12.838 -0.2230 -0.2484 -0.3340 28505TIP3 H142089 7.232 6.089 12.834 -3.4062 2.2134 -3.0345 28505TIP3 H242090 7.088 6.046 12.854 -1.7715 -3.2680 -1.4988 28506TIP3 OH242091 1.631 0.618 9.407 0.1076 0.1157 -0.8394 28506TIP3 H142092 1.663 0.660 9.487 -1.8060 0.0260 0.0362 28506TIP3 H242093 1.602 0.691 9.352 1.7969 0.2038 -1.6744 28507TIP3 OH242094 9.804 10.638 2.076 -0.2424 0.5578 -0.0614 28507TIP3 H142095 9.809 10.570 2.008 2.4459 0.8288 -0.2261 28507TIP3 H242096 9.790 10.719 2.028 1.1327 0.6803 -0.2811 28508TIP3 OH242097 2.771 7.959 11.787 -0.3331 0.0238 0.3007 28508TIP3 H142098 2.796 8.030 11.727 -1.3777 1.0123 1.0005 28508TIP3 H242099 2.676 7.964 11.793 -0.4208 -1.3566 0.5003 28509TIP3 OH242100 2.279 1.362 4.224 -0.0013 -0.1610 0.1047 28509TIP3 H142101 2.261 1.456 4.225 1.7369 0.2117 1.3192 28509TIP3 H242102 2.222 1.326 4.292 2.3014 0.7379 2.7082 28510TIP3 OH242103 5.107 9.930 9.538 0.2156 -0.3700 -0.5504 28510TIP3 H142104 5.151 9.866 9.482 0.4971 1.5572 -2.7291 28510TIP3 H242105 5.082 10.000 9.477 -0.7923 1.2087 1.5692 28511TIP3 OH242106 2.997 6.339 10.936 -0.1825 -0.3949 0.1344 28511TIP3 H142107 3.001 6.434 10.923 -1.7969 -0.0614 1.7816 28511TIP3 H242108 2.960 6.305 10.854 -0.1911 0.4538 -0.2266 28512TIP3 OH242109 7.727 1.930 12.332 -0.3322 -0.0638 0.2089 28512TIP3 H142110 7.712 2.021 12.359 -0.3372 0.4588 -1.4443 28512TIP3 H242111 7.796 1.899 12.391 1.3701 1.8013 -0.6796 28513TIP3 OH242112 10.101 10.537 2.653 -0.3752 -0.4446 0.2931 28513TIP3 H142113 10.029 10.479 2.628 -1.0787 0.1274 0.9389 28513TIP3 H242114 10.100 10.537 2.749 -0.9618 1.2837 0.3305 28514TIP3 OH242115 7.847 9.899 0.360 0.0404 1.2180 -0.1895 28514TIP3 H142116 7.866 9.985 0.322 0.4824 1.2455 0.0915 28514TIP3 H242117 7.877 9.837 0.294 0.0869 1.2703 -0.2172 28515TIP3 OH242118 0.580 10.310 12.061 -0.0519 -0.2795 -0.0250 28515TIP3 H142119 0.507 10.367 12.085 -1.5188 -1.9338 -0.3946 28515TIP3 H242120 0.541 10.223 12.052 1.9610 -1.2070 -0.3077 28516TIP3 OH242121 7.300 2.575 3.457 -0.3807 -0.0331 0.1312 28516TIP3 H142122 7.373 2.546 3.401 -0.5247 -0.6736 0.2753 28516TIP3 H242123 7.227 2.518 3.433 0.1418 -1.8458 2.5004 28517TIP3 OH242124 7.539 8.976 12.875 0.2114 0.3613 0.4471 28517TIP3 H142125 7.468 8.928 12.916 0.2069 0.6394 0.7742 28517TIP3 H242126 7.619 8.934 12.909 0.2031 -0.0186 -0.0040 28518TIP3 OH242127 0.302 2.490 3.884 0.0242 -0.1446 -0.0628 28518TIP3 H142128 0.333 2.537 3.961 0.9199 -0.0667 -0.4658 28518TIP3 H242129 0.227 2.440 3.915 1.4773 -1.5746 1.3020 28519TIP3 OH242130 11.216 2.143 12.870 0.3053 0.5386 0.1301 28519TIP3 H142131 11.202 2.094 12.789 -0.0217 1.8316 -0.6306 28519TIP3 H242132 11.178 2.088 12.939 -1.9789 0.6667 -0.9498 28520TIP3 OH242133 3.384 10.866 11.321 -0.2588 -0.1166 -0.0631 28520TIP3 H142134 3.407 10.854 11.413 -2.0374 0.2536 0.4712 28520TIP3 H242135 3.409 10.957 11.302 -0.4333 0.0004 0.2508 28521TIP3 OH242136 2.261 8.405 11.154 0.0914 0.2451 0.1513 28521TIP3 H142137 2.300 8.378 11.070 -2.3104 -2.3352 -0.2992 28521TIP3 H242138 2.235 8.496 11.140 1.3384 0.4251 -1.2565 28522TIP3 OH242139 10.063 10.306 3.037 -0.1829 0.1103 0.2400 28522TIP3 H142140 10.105 10.315 3.122 -0.7731 2.1521 0.3870 28522TIP3 H242141 10.107 10.371 2.982 -0.7265 -0.2241 -0.6092 28523TIP3 OH242142 5.454 3.440 1.362 -0.2904 -0.2125 0.1344 28523TIP3 H142143 5.405 3.381 1.420 -1.1426 2.2096 2.0424 28523TIP3 H242144 5.413 3.525 1.373 1.6138 1.0381 -1.6127 28524TIP3 OH242145 8.221 10.701 12.500 0.1409 -0.0055 0.2198 28524TIP3 H142146 8.153 10.638 12.476 0.1940 -0.3264 0.8956 28524TIP3 H242147 8.179 10.758 12.565 -0.2174 1.2775 -1.0611 28525TIP3 OH242148 0.366 1.874 9.834 0.0690 -0.2448 -0.2155 28525TIP3 H142149 0.330 1.903 9.919 0.9389 1.2475 -0.3149 28525TIP3 H242150 0.289 1.848 9.783 -0.9395 2.5710 -0.3165 28526TIP3 OH242151 6.016 8.590 10.390 0.1960 1.2868 -0.5725 28526TIP3 H142152 6.068 8.664 10.359 -0.9134 2.1831 -0.3562 28526TIP3 H242153 6.041 8.517 10.333 1.5273 1.7372 -0.5946 28527TIP3 OH242154 7.132 8.793 2.847 0.1582 -0.4377 -0.3553 28527TIP3 H142155 7.047 8.762 2.879 -0.0351 -0.2075 -0.6475 28527TIP3 H242156 7.121 8.887 2.835 0.8014 -0.1985 0.7235 28528TIP3 OH242157 1.016 8.255 4.235 0.4567 0.2851 0.0587 28528TIP3 H142158 1.110 8.242 4.242 0.0974 -2.0796 1.7793 28528TIP3 H242159 1.000 8.343 4.267 1.7802 -0.5844 3.4705 28529TIP3 OH242160 5.117 0.527 10.253 0.0625 -0.5083 0.1277 28529TIP3 H142161 5.200 0.518 10.299 0.7912 -1.9381 -1.3484 28529TIP3 H242162 5.050 0.507 10.319 0.8690 0.5765 1.3115 28530TIP3 OH242163 10.198 0.741 1.333 -0.2270 0.1333 0.4113 28530TIP3 H142164 10.133 0.709 1.271 -0.2980 0.4210 0.3382 28530TIP3 H242165 10.158 0.817 1.374 0.7805 1.4867 -1.0044 28531TIP3 OH242166 11.326 2.037 2.445 -0.1566 0.0369 -0.0447 28531TIP3 H142167 11.239 2.064 2.474 0.1610 1.6148 -0.4751 28531TIP3 H242168 11.349 1.966 2.504 -1.1169 0.6074 1.0699 28532TIP3 OH242169 4.847 6.479 4.747 -0.2781 0.5010 0.1507 28532TIP3 H142170 4.794 6.402 4.730 -1.7147 1.3743 0.4439 28532TIP3 H242171 4.905 6.453 4.818 -1.7238 0.0862 1.2318 28533TIP3 OH242172 7.358 1.899 1.229 -0.3206 -0.9494 0.3320 28533TIP3 H142173 7.406 1.980 1.215 0.4270 -1.1216 1.7034 28533TIP3 H242174 7.346 1.862 1.142 1.1232 -0.3793 -0.1293 28534TIP3 OH242175 7.252 0.073 1.545 -0.1686 -0.6870 -0.2145 28534TIP3 H142176 7.284 0.118 1.466 1.6559 0.0676 0.8720 28534TIP3 H242177 7.157 0.086 1.543 -0.3613 -1.7451 -2.8745 28535TIP3 OH242178 8.227 8.466 3.947 0.1079 0.4945 0.0398 28535TIP3 H142179 8.307 8.438 3.992 0.7335 0.7499 -0.8927 28535TIP3 H242180 8.218 8.558 3.970 0.5243 0.6702 -0.4876 28536TIP3 OH242181 1.510 1.269 3.161 0.5651 0.2307 0.3188 28536TIP3 H142182 1.583 1.329 3.155 0.8005 -0.1201 -0.4997 28536TIP3 H242183 1.531 1.199 3.098 0.2523 -0.6468 1.1594 28537TIP3 OH242184 5.344 9.857 1.789 -0.4735 0.3118 -0.4048 28537TIP3 H142185 5.398 9.780 1.802 0.3428 0.2718 -3.4701 28537TIP3 H242186 5.318 9.883 1.878 0.5842 -2.4575 0.8190 28538TIP3 OH242187 9.141 3.100 12.607 0.2006 -0.3861 0.2009 28538TIP3 H142188 9.046 3.087 12.610 -0.2221 2.2197 0.5967 28538TIP3 H242189 9.165 3.082 12.516 -0.5071 -1.7139 0.2382 28539TIP3 OH242190 0.188 9.805 8.178 -0.1025 -0.1669 -0.3644 28539TIP3 H142191 0.204 9.757 8.097 1.1732 1.7416 -1.3218 28539TIP3 H242192 0.273 9.842 8.201 -0.4902 -0.4759 1.7564 28540TIP3 OH242193 1.644 10.580 2.294 0.1602 -0.3304 -0.3052 28540TIP3 H142194 1.649 10.498 2.344 0.9832 -0.0166 0.1561 28540TIP3 H242195 1.675 10.646 2.355 2.8389 -0.1574 -1.7096 28541TIP3 OH242196 3.275 11.505 4.114 -0.3408 -0.1345 0.3957 28541TIP3 H142197 3.367 11.487 4.136 0.0307 -0.5752 -1.3927 28541TIP3 H242198 3.228 11.488 4.196 1.3100 1.6310 1.8216 28542TIP3 OH242199 3.830 2.603 1.788 0.2822 0.1807 0.2081 28542TIP3 H142200 3.872 2.677 1.832 -0.7392 -0.0523 1.6301 28542TIP3 H242201 3.793 2.641 1.708 1.5610 0.7525 -0.1486 28543TIP3 OH242202 11.230 4.770 1.576 0.0257 -0.1514 -0.1122 28543TIP3 H142203 11.308 4.778 1.520 1.0220 -0.0976 1.2191 28543TIP3 H242204 11.253 4.701 1.639 -0.7775 0.2663 0.6605 28544TIP3 OH242205 10.385 8.978 9.709 0.1631 -0.0679 -0.1722 28544TIP3 H142206 10.315 9.038 9.737 0.8913 1.0800 -0.7564 28544TIP3 H242207 10.432 8.957 9.790 0.3627 0.7645 -0.0636 28545TIP3 OH242208 11.654 10.267 4.053 -0.2692 -0.0453 0.5193 28545TIP3 H142209 11.743 10.302 4.052 0.1339 -0.9822 -1.1906 28545TIP3 H242210 11.663 10.179 4.089 -0.2454 -0.6263 -0.8182 28546TIP3 OH242211 4.070 8.466 0.858 0.0031 0.0501 0.1153 28546TIP3 H142212 4.156 8.426 0.856 -0.1154 -0.4377 2.0595 28546TIP3 H242213 4.085 8.554 0.892 -0.1565 0.3074 -0.4755 28547TIP3 OH242214 7.005 6.405 5.052 0.0964 -0.0995 -0.0025 28547TIP3 H142215 6.941 6.467 5.020 0.3687 0.4050 0.4177 28547TIP3 H242216 7.085 6.457 5.065 0.1875 -0.4311 0.8160 28548TIP3 OH242217 8.889 6.218 10.531 0.4170 0.0500 -0.2690 28548TIP3 H142218 8.950 6.223 10.605 -1.5842 -0.0351 1.5038 28548TIP3 H242219 8.867 6.310 10.512 0.5617 0.0527 -0.4205 28549TIP3 OH242220 6.729 9.036 4.529 0.3523 0.6216 0.2133 28549TIP3 H142221 6.716 9.121 4.486 0.7941 0.3504 -0.4723 28549TIP3 H242222 6.818 9.041 4.564 -0.4432 1.3404 2.2810 28550TIP3 OH242223 5.163 3.233 3.797 0.0581 -0.2977 -0.1287 28550TIP3 H142224 5.191 3.276 3.878 0.9648 0.0544 -0.6191 28550TIP3 H242225 5.244 3.213 3.750 -0.4046 -1.5182 -0.4490 28551TIP3 OH242226 3.026 11.600 11.699 0.0129 -0.1259 0.4134 28551TIP3 H142227 3.092 11.534 11.716 0.8086 -0.0514 -2.0015 28551TIP3 H242228 2.960 11.556 11.646 0.8258 1.0571 -1.7008 28552TIP3 OH242229 7.654 2.801 11.642 -0.9543 0.0640 -0.2058 28552TIP3 H142230 7.594 2.758 11.581 0.8696 -0.8105 -1.4574 28552TIP3 H242231 7.714 2.731 11.670 0.3735 1.1927 -0.1167 28553TIP3 OH242232 5.439 5.716 9.210 0.2817 -0.6607 -0.0733 28553TIP3 H142233 5.488 5.714 9.127 0.1538 0.9550 -0.2198 28553TIP3 H242234 5.501 5.683 9.275 0.8417 -0.6617 -0.5943 28554TIP3 OH242235 3.080 1.908 3.625 0.1387 -0.0719 -0.0013 28554TIP3 H142236 3.011 1.845 3.646 0.7779 -0.8423 -0.1800 28554TIP3 H242237 3.113 1.936 3.710 -0.2023 0.0935 0.0807 28555TIP3 OH242238 3.765 7.209 8.779 -0.1774 0.0405 0.3235 28555TIP3 H142239 3.714 7.186 8.701 -0.9815 -0.6751 1.0512 28555TIP3 H242240 3.836 7.264 8.745 1.2443 -2.6401 -1.3577 28556TIP3 OH242241 2.571 10.792 1.669 0.2507 0.1629 0.0569 28556TIP3 H142242 2.513 10.717 1.679 -0.0465 0.3105 -0.4714 28556TIP3 H242243 2.529 10.861 1.720 -1.1341 0.8491 -1.8672 28557TIP3 OH242244 1.830 9.157 9.556 -0.1176 -0.3907 -0.2751 28557TIP3 H142245 1.910 9.173 9.506 0.5162 -0.2466 0.7626 28557TIP3 H242246 1.766 9.217 9.518 1.0896 1.6964 0.8263 28558TIP3 OH242247 6.546 2.000 9.942 0.2864 0.1665 -0.0911 28558TIP3 H142248 6.566 1.993 9.849 1.5642 2.9263 -0.1462 28558TIP3 H242249 6.631 1.991 9.985 0.4262 2.8940 0.4146 28559TIP3 OH242250 11.674 0.467 11.127 -0.2075 -0.0670 0.0996 28559TIP3 H142251 11.688 0.376 11.153 1.2212 0.1231 0.0801 28559TIP3 H242252 11.644 0.511 11.207 0.0154 -0.3608 0.3462 28560TIP3 OH242253 5.807 7.100 1.289 0.2083 -0.1608 -0.1585 28560TIP3 H142254 5.765 7.110 1.375 0.5947 -1.7195 0.2442 28560TIP3 H242255 5.831 7.189 1.264 1.0024 0.2477 1.8333 28561TIP3 OH242256 6.687 0.116 9.251 0.4856 0.6672 0.1848 28561TIP3 H142257 6.779 0.143 9.255 -0.1658 3.2966 -0.6292 28561TIP3 H242258 6.652 0.137 9.338 0.2186 1.5230 -0.1212 28562TIP3 OH242259 0.082 11.457 1.192 -0.5866 0.0778 -0.3867 28562TIP3 H142260 0.026 11.381 1.207 -1.6267 1.2779 2.7938 28562TIP3 H242261 0.024 11.532 1.203 1.3049 1.3697 2.0837 28563TIP3 OH242262 1.942 2.707 3.423 -0.0162 -0.0151 -0.1326 28563TIP3 H142263 2.006 2.765 3.382 -0.5570 2.7415 2.5234 28563TIP3 H242264 1.861 2.723 3.376 0.3579 -0.4275 -0.9256 28564TIP3 OH242265 6.136 7.919 11.006 -0.0586 0.3172 0.1610 28564TIP3 H142266 6.203 7.917 10.938 -1.1578 -0.3448 -0.9222 28564TIP3 H242267 6.158 7.996 11.059 -0.2038 1.9207 -1.9933 28565TIP3 OH242268 9.579 4.933 1.444 -0.1423 -0.0264 -0.4229 28565TIP3 H142269 9.599 5.009 1.497 -0.6053 -1.2469 1.5873 28565TIP3 H242270 9.645 4.868 1.470 -0.3861 -0.6677 -1.3482 28566TIP3 OH242271 0.350 2.850 11.255 0.1322 -0.3307 0.3049 28566TIP3 H142272 0.312 2.796 11.186 1.9944 -0.0348 -1.0309 28566TIP3 H242273 0.362 2.936 11.214 3.2351 -0.6989 0.1855 28567TIP3 OH242274 9.408 6.141 11.183 -0.3964 -0.6047 -0.7459 28567TIP3 H142275 9.467 6.141 11.259 -1.0991 1.0761 -0.1553 28567TIP3 H242276 9.330 6.094 11.213 -0.9138 0.5707 -0.1933 28568TIP3 OH242277 11.376 8.691 0.406 0.1687 -0.4581 0.1744 28568TIP3 H142278 11.441 8.712 0.339 -0.9181 1.3553 -0.3873 28568TIP3 H242279 11.418 8.714 0.488 0.5936 -0.2095 -0.1088 28569TIP3 OH242280 3.997 6.976 0.143 0.0783 -0.2851 -0.1774 28569TIP3 H142281 4.044 7.049 0.183 -2.7184 0.7192 1.4915 28569TIP3 H242282 4.011 6.903 0.204 -0.7607 0.1125 0.5124 28570TIP3 OH242283 10.755 7.990 12.818 -0.0341 0.9037 -0.1764 28570TIP3 H142284 10.768 8.037 12.736 2.9322 0.5150 -0.0470 28570TIP3 H242285 10.773 7.898 12.796 0.9585 0.8165 0.8993 28571TIP3 OH242286 8.861 5.679 11.643 -0.5058 0.2517 -0.4346 28571TIP3 H142287 8.878 5.716 11.730 0.7291 0.2395 -0.6550 28571TIP3 H242288 8.915 5.600 11.639 1.1690 1.3927 -1.9865 28572TIP3 OH242289 1.500 9.518 1.037 0.0288 0.5310 -0.0701 28572TIP3 H142290 1.412 9.509 1.001 0.1000 -2.9270 0.3249 28572TIP3 H242291 1.544 9.578 0.976 -1.5145 -0.6387 -2.4921 28573TIP3 OH242292 4.358 1.967 11.163 0.3466 -0.2549 0.0780 28573TIP3 H142293 4.314 1.884 11.145 0.7608 -0.1701 -1.4342 28573TIP3 H242294 4.290 2.021 11.205 -0.3145 -0.8951 -0.1540 28574TIP3 OH242295 2.442 7.990 1.172 0.0077 -0.3596 -0.3472 28574TIP3 H142296 2.438 8.051 1.246 -0.3789 1.0062 -1.4537 28574TIP3 H242297 2.356 7.996 1.131 1.1835 1.5190 -2.8479 28575TIP3 OH242298 3.071 8.854 12.807 0.3488 -0.2557 0.4203 28575TIP3 H142299 3.027 8.830 12.888 -1.8434 -0.7730 -0.8378 28575TIP3 H242300 3.035 8.795 12.741 -1.6127 3.1539 -1.8616 28576TIP3 OH242301 11.248 8.676 4.003 -0.6060 -0.0694 0.0063 28576TIP3 H142302 11.195 8.695 4.080 1.2930 -0.0094 1.3568 28576TIP3 H242303 11.260 8.582 4.005 2.9275 0.2704 2.3082 28577TIP3 OH242304 10.398 7.509 2.627 -0.4885 -0.5259 -0.5595 28577TIP3 H142305 10.410 7.531 2.720 0.9100 0.3024 -0.9142 28577TIP3 H242306 10.308 7.475 2.622 -0.8389 0.1053 0.9663 28578TIP3 OH242307 4.241 5.798 11.266 -0.5916 0.0207 0.9796 28578TIP3 H142308 4.221 5.762 11.179 -2.1403 0.8641 0.9425 28578TIP3 H242309 4.231 5.893 11.255 0.3455 0.2349 1.8122 28579TIP3 OH242310 9.778 0.360 0.036 -0.9533 0.0597 -0.4211 28579TIP3 H142311 9.817 0.285 0.082 -0.6568 0.8433 0.6439 28579TIP3 H242312 9.853 0.412 0.008 -1.1319 -0.3590 -1.7796 28580TIP3 OH242313 5.809 1.564 12.700 0.2252 -1.2126 -0.3769 28580TIP3 H142314 5.846 1.642 12.743 -0.0644 -1.7714 0.9199 28580TIP3 H242315 5.748 1.599 12.636 -1.1291 -0.3554 1.2985 28581TIP3 OH242316 7.482 6.098 2.798 -0.1714 0.1504 0.1665 28581TIP3 H142317 7.529 6.032 2.848 1.4334 1.3822 0.3597 28581TIP3 H242318 7.462 6.167 2.861 0.8876 1.2076 -0.5897 28582TIP3 OH242319 3.495 5.067 12.416 -0.6726 0.3117 -0.2611 28582TIP3 H142320 3.481 5.159 12.395 -1.4041 0.6942 1.7052 28582TIP3 H242321 3.429 5.020 12.365 -0.0053 0.8015 -1.6206 28583TIP3 OH242322 0.016 5.574 1.240 0.3261 0.2970 0.1885 28583TIP3 H142323 0.043 5.635 1.172 -2.8054 0.9379 -0.6583 28583TIP3 H242324 0.024 5.487 1.199 -1.6435 0.6823 -1.1660 28584TIP3 OH242325 9.430 11.766 0.984 0.0054 0.1055 -0.1462 28584TIP3 H142326 9.410 11.804 0.899 -1.7140 1.4618 0.7993 28584TIP3 H242327 9.472 11.837 1.033 -1.4313 0.2416 0.9784 28585TIP3 OH242328 10.879 10.089 11.425 -0.3875 -0.4371 -0.2349 28585TIP3 H142329 10.948 10.137 11.469 -1.0557 -0.1747 0.5626 28585TIP3 H242330 10.884 10.001 11.462 -3.0595 0.5764 3.0249 28586TIP3 OH242331 11.656 3.431 3.871 0.0003 0.7665 -0.4696 28586TIP3 H142332 11.720 3.409 3.939 1.2307 0.4975 -1.6783 28586TIP3 H242333 11.667 3.525 3.857 0.9069 0.5483 -1.3952 28587TIP3 OH242334 7.057 3.030 11.501 -0.4454 -0.2078 0.0928 28587TIP3 H142335 7.118 3.075 11.560 1.1562 -1.2730 -0.6931 28587TIP3 H242336 6.971 3.061 11.529 0.4059 1.0889 1.4693 28588TIP3 OH242337 10.250 9.531 8.146 -0.1970 0.1109 0.5202 28588TIP3 H142338 10.315 9.556 8.212 0.3314 1.1812 -0.3714 28588TIP3 H242339 10.302 9.497 8.073 -0.6333 0.8261 -0.1359 28589TIP3 OH242340 6.134 5.781 10.238 0.1414 0.4332 -0.2076 28589TIP3 H142341 6.096 5.835 10.307 -1.1343 0.3413 -0.8095 28589TIP3 H242342 6.110 5.691 10.260 1.2029 0.2274 0.1357 28590TIP3 OH242343 9.290 9.947 3.547 -0.3755 0.1244 -0.2004 28590TIP3 H142344 9.278 9.931 3.453 -0.6737 0.9821 -0.3154 28590TIP3 H242345 9.254 10.034 3.561 1.3537 0.7835 0.3707 28591TIP3 OH242346 2.501 2.795 2.948 0.4241 -0.4238 0.3860 28591TIP3 H142347 2.450 2.724 2.987 1.8542 -0.5724 2.1074 28591TIP3 H242348 2.502 2.863 3.016 2.3442 -0.3689 0.3572 28592TIP3 OH242349 6.581 5.792 1.147 0.3997 0.2217 0.2324 28592TIP3 H142350 6.493 5.828 1.146 -0.0374 -0.7703 0.9528 28592TIP3 H242351 6.614 5.803 1.058 0.0073 1.6703 0.2471 28593TIP3 OH242352 6.580 4.492 3.686 0.0253 -0.2366 -0.2438 28593TIP3 H142353 6.505 4.491 3.628 -0.8802 -2.7494 0.8270 28593TIP3 H242354 6.655 4.478 3.629 -0.6533 -0.7955 -1.0260 28594TIP3 OH242355 9.786 3.327 1.879 -0.0476 0.4487 -0.1957 28594TIP3 H142356 9.751 3.297 1.963 -0.2550 0.7616 -0.1705 28594TIP3 H242357 9.709 3.349 1.827 0.1239 2.3101 0.2850 28595TIP3 OH242358 3.744 10.267 9.659 -0.2835 0.0587 0.2258 28595TIP3 H142359 3.693 10.318 9.595 0.5003 2.0993 1.1517 28595TIP3 H242360 3.796 10.207 9.605 0.7742 2.0942 -1.1840 28596TIP3 OH242361 9.779 0.061 0.550 -0.0569 0.2653 -0.5766 28596TIP3 H142362 9.799 -0.000 0.480 0.1297 0.8329 -1.0241 28596TIP3 H242363 9.695 0.031 0.585 0.6654 -1.0365 0.0992 28597TIP3 OH242364 8.558 10.715 1.367 0.6748 0.0042 -0.1619 28597TIP3 H142365 8.636 10.766 1.345 0.4322 0.7740 0.6853 28597TIP3 H242366 8.503 10.776 1.417 -0.4586 -0.5405 -0.7113 28598TIP3 OH242367 9.920 3.029 4.001 0.0886 -0.0800 -0.0456 28598TIP3 H142368 9.842 3.042 3.946 -0.3505 -0.4242 0.4810 28598TIP3 H242369 9.986 3.085 3.962 -0.0239 -0.7688 -1.3063 28599TIP3 OH242370 8.554 10.171 8.376 -0.0435 0.0364 -0.6121 28599TIP3 H142371 8.636 10.189 8.332 -0.0507 0.1710 -0.5700 28599TIP3 H242372 8.534 10.251 8.425 0.2868 -0.3304 0.1430 28600TIP3 OH242373 5.491 3.956 8.780 -0.1531 0.3243 0.5642 28600TIP3 H142374 5.518 3.972 8.690 3.2698 -0.8839 1.2201 28600TIP3 H242375 5.491 3.861 8.788 1.1715 0.4257 2.2135 28601TIP3 OH242376 1.266 0.465 2.356 0.3108 -0.1287 0.4728 28601TIP3 H142377 1.220 0.494 2.435 0.4159 0.2819 0.3892 28601TIP3 H242378 1.355 0.446 2.386 -0.0290 -1.3722 0.7219 28602TIP3 OH242379 2.127 11.660 11.582 -0.4198 0.7501 -0.4745 28602TIP3 H142380 2.159 11.747 11.559 -0.5006 0.5089 -1.5298 28602TIP3 H242381 2.182 11.600 11.532 0.9867 0.0619 1.7335 28603TIP3 OH242382 1.470 5.337 2.294 0.3593 0.8560 -0.6969 28603TIP3 H142383 1.478 5.373 2.382 1.2783 -0.7910 -0.0603 28603TIP3 H242384 1.407 5.265 2.304 -0.5730 1.5040 -1.6901 28604TIP3 OH242385 0.127 6.058 9.649 -0.0079 0.6281 -0.1451 28604TIP3 H142386 0.041 6.074 9.609 -1.1421 -0.6524 1.6374 28604TIP3 H242387 0.183 6.036 9.575 -1.7762 -0.6764 -1.1915 28605TIP3 OH242388 8.279 10.591 0.243 0.2923 -0.7132 0.7080 28605TIP3 H142389 8.221 10.622 0.174 0.5264 2.1928 1.6820 28605TIP3 H242390 8.367 10.615 0.213 0.6176 -1.5237 0.9943 28606TIP3 OH242391 7.133 5.728 0.641 -0.1896 -0.3893 0.8417 28606TIP3 H142392 7.167 5.683 0.564 -1.0683 -0.4311 0.4583 28606TIP3 H242393 7.077 5.662 0.683 -2.0056 0.4745 -0.0696 28607TIP3 OH242394 11.356 1.692 2.889 0.0577 0.4466 -0.1259 28607TIP3 H142395 11.294 1.638 2.938 1.2391 0.1156 1.0259 28607TIP3 H242396 11.351 1.778 2.931 -0.0115 0.5715 -0.3873 28608TIP3 OH242397 2.894 6.579 9.412 0.1001 0.8320 0.4064 28608TIP3 H142398 2.832 6.650 9.427 -0.2165 1.1993 -2.1812 28608TIP3 H242399 2.971 6.622 9.376 0.5197 0.0211 0.3125 28609TIP3 OH242400 4.642 2.676 11.536 0.0791 -0.3859 0.1549 28609TIP3 H142401 4.679 2.597 11.498 0.7090 -0.6615 1.2883 28609TIP3 H242402 4.717 2.733 11.551 -0.5370 1.1487 -2.1635 28610TIP3 OH242403 9.524 11.162 10.690 -0.3384 0.7493 -0.1901 28610TIP3 H142404 9.583 11.236 10.703 0.6449 -0.0977 0.2227 28610TIP3 H242405 9.575 11.085 10.713 -1.3759 -0.0680 -0.5230 28611TIP3 OH242406 7.302 9.824 11.046 0.8250 0.8950 0.2442 28611TIP3 H142407 7.211 9.811 11.071 0.5983 0.8121 -0.6067 28611TIP3 H242408 7.350 9.823 11.129 0.1210 0.4011 0.6541 28612TIP3 OH242409 7.284 4.637 9.589 -0.2293 -0.5506 0.1338 28612TIP3 H142410 7.365 4.682 9.566 0.9284 -1.4588 2.1870 28612TIP3 H242411 7.223 4.708 9.612 0.1993 0.1091 -0.7378 28613TIP3 OH242412 11.559 10.522 2.888 -0.1012 -0.3454 0.9025 28613TIP3 H142413 11.465 10.539 2.881 -0.1057 -0.9533 -1.4889 28613TIP3 H242414 11.567 10.428 2.877 0.8858 -0.0664 -1.4493 28614TIP3 OH242415 4.586 0.108 3.575 0.0989 -0.1243 0.0931 28614TIP3 H142416 4.644 0.181 3.557 0.6397 0.1879 2.7180 28614TIP3 H242417 4.509 0.147 3.617 -0.3692 -0.8769 -0.0359 28615TIP3 OH242418 3.500 7.330 3.061 0.0934 -0.6408 -0.0385 28615TIP3 H142419 3.484 7.274 3.137 -0.6560 0.6104 0.7597 28615TIP3 H242420 3.451 7.288 2.990 0.1538 -1.3945 0.3528 28616TIP3 OH242421 10.147 6.404 1.683 0.5077 -0.6535 0.5195 28616TIP3 H142422 10.215 6.456 1.639 0.5733 -2.1279 -1.2599 28616TIP3 H242423 10.196 6.341 1.736 0.4313 0.5738 2.1437 28617TIP3 OH242424 6.623 10.790 12.322 0.0211 0.2105 0.4345 28617TIP3 H142425 6.536 10.768 12.355 -0.8340 2.3338 -0.2238 28617TIP3 H242426 6.613 10.877 12.284 2.2331 0.1255 -0.5119 28618TIP3 OH242427 0.127 6.834 3.925 -0.2392 -0.1492 -0.0784 28618TIP3 H142428 0.146 6.875 3.840 0.3619 -0.6393 -0.1864 28618TIP3 H242429 0.061 6.767 3.904 0.6890 -0.9954 -0.3509 28619TIP3 OH242430 9.955 7.463 13.111 0.3609 -0.3981 -0.5058 28619TIP3 H142431 10.008 7.464 13.031 0.3720 0.3921 -0.4927 28619TIP3 H242432 9.895 7.389 13.099 0.0792 -0.0287 -1.4339 28620TIP3 OH242433 6.337 7.242 9.834 0.0865 -0.6215 -0.1507 28620TIP3 H142434 6.277 7.202 9.897 1.3949 0.2452 1.7438 28620TIP3 H242435 6.411 7.181 9.829 -0.2497 -0.9645 -1.3383 28621TIP3 OH242436 0.479 6.268 1.750 0.1125 -0.4365 -0.1740 28621TIP3 H142437 0.555 6.240 1.699 0.7338 -0.1460 0.5724 28621TIP3 H242438 0.439 6.336 1.696 0.7424 -0.1553 -0.3012 28622TIP3 OH242439 8.481 9.838 8.360 -0.3327 0.9239 -0.0514 28622TIP3 H142440 8.392 9.809 8.383 -0.0255 0.0131 -0.0101 28622TIP3 H242441 8.539 9.782 8.411 0.3508 -0.5365 -2.3180 28623TIP3 OH242442 5.018 2.011 11.561 0.5078 -0.0458 0.0303 28623TIP3 H142443 5.103 2.019 11.516 1.6449 1.1417 2.2184 28623TIP3 H242444 4.963 2.078 11.521 0.7429 -0.5148 -1.1020 28624TIP3 OH242445 7.902 6.479 9.582 -0.0096 -0.4528 0.3798 28624TIP3 H142446 7.941 6.420 9.647 -0.7842 0.0364 1.3116 28624TIP3 H242447 7.822 6.434 9.554 -0.4016 -0.0326 0.8085 28625TIP3 OH242448 9.242 1.788 3.984 0.2940 0.2997 -0.7756 28625TIP3 H142449 9.296 1.854 3.941 -0.9021 -0.1804 -3.1620 28625TIP3 H242450 9.275 1.705 3.951 -0.5278 -0.1026 -0.6176 28626TIP3 OH242451 5.184 10.127 0.108 -0.2970 -0.1830 0.8748 28626TIP3 H142452 5.264 10.145 0.059 -1.0952 0.9804 -0.0658 28626TIP3 H242453 5.149 10.047 0.068 -0.9528 0.7635 -0.5394 28627TIP3 OH242454 3.944 4.970 11.839 0.1523 0.1806 0.3632 28627TIP3 H142455 3.956 4.945 11.930 1.4841 0.2994 0.2494 28627TIP3 H242456 3.852 4.952 11.820 -0.1612 0.2361 1.7439 28628TIP3 OH242457 6.650 10.156 12.676 0.0426 0.1633 -0.1229 28628TIP3 H142458 6.713 10.210 12.724 0.6612 -0.2180 -0.4944 28628TIP3 H242459 6.646 10.195 12.589 1.1589 -0.8752 -0.6740 28629TIP3 OH242460 0.030 5.235 12.194 0.7870 -0.0987 0.4669 28629TIP3 H142461 0.054 5.281 12.114 2.9739 -1.9210 -0.0047 28629TIP3 H242462 0.025 5.143 12.169 0.3199 -0.5874 2.1871 28630TIP3 OH242463 3.638 9.015 11.556 0.4942 0.2505 -0.5136 28630TIP3 H142464 3.610 9.087 11.499 -0.6144 0.2268 -0.0200 28630TIP3 H242465 3.717 9.048 11.598 0.0225 1.1801 -0.3144 28631TIP3 OH242466 0.288 7.834 3.049 0.5637 0.3482 0.2690 28631TIP3 H142467 0.340 7.762 3.084 0.1097 -1.1781 -1.9651 28631TIP3 H242468 0.197 7.805 3.059 0.4177 -0.2235 -2.1221 28632TIP3 OH242469 8.852 3.452 10.104 0.1424 -0.4340 -0.1044 28632TIP3 H142470 8.813 3.539 10.112 -1.0530 -1.1384 3.9907 28632TIP3 H242471 8.779 3.391 10.117 1.4363 -1.9502 0.4087 28633TIP3 OH242472 4.895 2.260 8.042 0.1752 0.0473 -0.2345 28633TIP3 H142473 4.876 2.338 8.094 -3.0682 -1.8878 1.8072 28633TIP3 H242474 4.936 2.199 8.104 -1.5967 -1.4729 -0.4803 28634TIP3 OH242475 10.391 6.044 11.457 -0.1984 0.2873 -0.6746 28634TIP3 H142476 10.483 6.067 11.470 -0.8287 1.8998 1.5352 28634TIP3 H242477 10.373 5.979 11.525 -0.1888 -1.7304 -2.5191 28635TIP3 OH242478 11.616 3.624 2.285 0.6672 0.1258 0.0949 28635TIP3 H142479 11.547 3.558 2.287 0.6469 0.1382 2.3263 28635TIP3 H242480 11.697 3.575 2.283 0.6245 0.0589 0.0229 28636TIP3 OH242481 10.838 9.420 3.320 0.3790 0.1027 -0.3114 28636TIP3 H142482 10.813 9.448 3.408 2.0547 0.4810 0.0773 28636TIP3 H242483 10.828 9.325 3.321 -1.6360 0.2805 -0.4100 28637TIP3 OH242484 8.788 8.064 12.068 -0.1613 0.9173 -0.0860 28637TIP3 H142485 8.820 7.977 12.091 -2.2681 -0.5663 -2.2815 28637TIP3 H242486 8.864 8.107 12.029 0.0502 -1.4346 -2.5610 28638TIP3 OH242487 4.551 5.843 0.990 0.3584 -0.2879 -0.3996 28638TIP3 H142488 4.620 5.892 0.945 0.8412 0.0302 0.6722 28638TIP3 H242489 4.578 5.752 0.983 1.9474 -0.0501 1.6743 28639TIP3 OH242490 5.618 11.244 0.743 -0.5517 -0.8705 -0.2051 28639TIP3 H142491 5.588 11.276 0.658 2.8356 -3.4605 -2.6554 28639TIP3 H242492 5.566 11.166 0.759 -3.1953 1.1039 1.7583 28640TIP3 OH242493 11.594 1.747 0.897 0.2357 0.2686 -0.0489 28640TIP3 H142494 11.524 1.719 0.838 0.2132 2.9270 -1.4447 28640TIP3 H242495 11.667 1.767 0.839 0.6480 1.7469 0.9399 28641TIP3 OH242496 8.941 3.958 1.032 0.1976 0.1236 -0.2828 28641TIP3 H142497 8.927 4.053 1.038 1.0961 0.2898 -0.6663 28641TIP3 H242498 8.876 3.928 0.969 -1.9290 0.0415 1.8134 28642TIP3 OH242499 3.896 6.039 12.125 0.9369 -0.1095 0.0442 28642TIP3 H142500 3.875 6.129 12.100 0.2105 -0.5878 -1.1451 28642TIP3 H242501 3.969 6.014 12.069 -0.3119 -0.9868 -1.2543 28643TIP3 OH242502 6.908 11.316 11.009 0.2664 -0.4829 0.1123 28643TIP3 H142503 6.957 11.337 11.088 -0.8156 -1.5458 1.1045 28643TIP3 H242504 6.839 11.256 11.038 -0.4202 -0.5730 -1.5642 28644TIP3 OH242505 8.590 3.105 3.891 -0.2425 -0.2312 -0.2693 28644TIP3 H142506 8.624 3.185 3.930 1.4669 -0.8174 -0.4621 28644TIP3 H242507 8.516 3.133 3.836 0.5947 1.2567 -0.6698 28645TIP3 OH242508 3.642 10.491 0.769 0.3316 0.5966 0.1431 28645TIP3 H142509 3.612 10.508 0.679 -1.1385 -0.0282 0.4958 28645TIP3 H242510 3.730 10.456 0.758 0.6899 1.7764 -0.9743 28646TIP3 OH242511 1.802 5.820 10.881 -0.0542 -0.0123 -0.2891 28646TIP3 H142512 1.724 5.783 10.840 0.1853 0.6592 -1.3942 28646TIP3 H242513 1.797 5.792 10.972 -1.6750 0.1583 -0.2983 28647TIP3 OH242514 10.333 0.857 10.415 0.2158 -0.0043 -0.1192 28647TIP3 H142515 10.416 0.875 10.369 -0.9889 -0.0068 -2.4415 28647TIP3 H242516 10.335 0.915 10.491 2.8407 -0.8433 0.5697 28648TIP3 OH242517 6.612 6.878 11.931 0.0962 0.6922 -0.4538 28648TIP3 H142518 6.667 6.956 11.919 -0.0380 0.6280 -1.6622 28648TIP3 H242519 6.550 6.882 11.858 -0.7382 0.1281 0.2101 28649TIP3 OH242520 7.763 7.816 2.758 -0.4564 0.5960 -0.1060 28649TIP3 H142521 7.813 7.878 2.811 -0.2605 -0.5535 1.1082 28649TIP3 H242522 7.724 7.870 2.690 1.1894 1.7681 -0.1934 28650TIP3 OH242523 4.498 11.606 11.598 1.5512 0.1280 -0.3457 28650TIP3 H142524 4.475 11.517 11.624 0.8255 0.8901 1.8418 28650TIP3 H242525 4.439 11.626 11.526 0.5207 -0.5808 0.2763 28651TIP3 OH242526 10.557 5.395 1.445 0.0791 0.6225 -0.0027 28651TIP3 H142527 10.600 5.385 1.530 2.6031 1.3644 -1.1011 28651TIP3 H242528 10.537 5.306 1.417 1.0874 0.2217 0.5044 28652TIP3 OH242529 1.447 6.627 12.421 -0.6059 -0.5302 0.1749 28652TIP3 H142530 1.496 6.706 12.400 -1.7689 0.4367 0.9837 28652TIP3 H242531 1.356 6.651 12.407 -0.9473 -1.9126 -0.1068 28653TIP3 OH242532 10.180 3.357 2.098 -0.4141 0.2707 0.3001 28653TIP3 H142533 10.227 3.423 2.148 -0.1143 -0.6219 1.2222 28653TIP3 H242534 10.113 3.407 2.051 0.6047 1.3814 -0.0207 28654TIP3 OH242535 1.983 8.049 4.946 0.4237 -0.0014 -0.1025 28654TIP3 H142536 1.911 8.010 4.897 -0.5306 0.6009 0.7600 28654TIP3 H242537 1.993 7.992 5.023 1.4464 -0.5583 -0.6350 28655TIP3 OH242538 7.534 4.237 11.220 0.4327 -0.3713 0.1472 28655TIP3 H142539 7.607 4.204 11.168 0.6577 -0.9088 0.7824 28655TIP3 H242540 7.459 4.182 11.195 0.2970 0.0348 -0.3428 28656TIP3 OH242541 0.937 8.565 1.478 -0.1289 -0.0369 -0.1656 28656TIP3 H142542 0.848 8.528 1.475 -0.0989 -0.1385 0.1381 28656TIP3 H242543 0.991 8.503 1.429 -0.2984 0.2420 -0.7151 28657TIP3 OH242544 0.513 1.852 8.979 -0.2614 0.3287 0.2415 28657TIP3 H142545 0.579 1.839 8.910 1.1726 1.2320 1.3921 28657TIP3 H242546 0.561 1.842 9.061 -1.4184 1.6461 1.1286 28658TIP3 OH242547 10.034 11.258 3.798 -0.1720 0.0464 -0.1077 28658TIP3 H142548 10.023 11.297 3.712 -1.6261 0.0697 0.0639 28658TIP3 H242549 10.077 11.326 3.850 -0.3415 0.4633 -0.5102 28659TIP3 OH242550 0.156 2.033 2.802 -0.7563 -0.0498 0.2763 28659TIP3 H142551 0.204 2.115 2.797 -0.1365 -0.3694 0.7841 28659TIP3 H242552 0.122 2.019 2.714 1.0385 -0.3601 -0.4169 28660TIP3 OH242553 9.314 10.095 3.913 0.0300 -0.2707 0.1763 28660TIP3 H142554 9.382 10.079 3.980 0.2886 -1.6404 -0.3858 28660TIP3 H242555 9.232 10.090 3.962 0.2796 0.9312 0.7773 28661TIP3 OH242556 8.304 0.331 9.248 -0.0516 0.1049 0.3716 28661TIP3 H142557 8.266 0.403 9.297 1.4443 1.3895 -0.2435 28661TIP3 H242558 8.317 0.366 9.160 -0.0045 -1.1777 -0.1583 28662TIP3 OH242559 10.398 9.522 13.095 -0.0138 0.1407 0.8373 28662TIP3 H142560 10.478 9.510 13.043 -0.4523 -0.2996 0.2452 28662TIP3 H242561 10.368 9.610 13.074 0.1868 0.2175 0.8736 28663TIP3 OH242562 8.931 0.820 1.006 0.3630 0.4507 0.2793 28663TIP3 H142563 8.917 0.816 1.101 -1.1226 1.2274 0.1307 28663TIP3 H242564 8.876 0.749 0.971 -0.2203 1.0685 -0.0824 28664TIP3 OH242565 7.683 0.753 12.100 -0.7922 -0.4813 0.1101 28664TIP3 H142566 7.750 0.795 12.154 -0.7524 -0.0766 -0.2415 28664TIP3 H242567 7.716 0.761 12.010 -2.1042 1.3386 -0.2695 28665TIP3 OH242568 0.039 4.214 8.788 0.2749 0.4472 -0.0053 28665TIP3 H142569 0.010 4.132 8.747 2.2235 -0.1131 -0.3610 28665TIP3 H242570 -0.026 4.231 8.856 0.0203 -1.6108 0.3365 28666TIP3 OH242571 2.663 10.116 12.077 0.3388 -0.4757 -0.0591 28666TIP3 H142572 2.691 10.025 12.086 0.0197 -0.5232 0.4587 28666TIP3 H242573 2.646 10.146 12.166 0.1648 0.0054 -0.2473 28667TIP3 OH242574 4.129 6.484 9.034 0.2648 -0.3435 0.4494 28667TIP3 H142575 4.081 6.476 8.951 -1.1710 0.4097 1.1581 28667TIP3 H242576 4.148 6.394 9.059 -0.7880 -0.6796 0.1164 28668TIP3 OH242577 2.961 0.999 1.336 0.1424 -0.6041 -0.1374 28668TIP3 H142578 2.930 0.937 1.402 -2.1691 -0.0106 -0.5890 28668TIP3 H242579 2.967 0.948 1.256 0.1364 -0.6682 -0.0967 28669TIP3 OH242580 8.238 4.860 11.447 0.1225 -0.0062 -0.6454 28669TIP3 H142581 8.184 4.798 11.496 1.3092 0.0298 0.7840 28669TIP3 H242582 8.191 4.943 11.453 -1.0621 -0.5731 -1.8626 28670TIP3 OH242583 4.042 4.954 13.201 0.1202 0.7511 -0.5852 28670TIP3 H142584 4.083 5.040 13.186 1.4141 0.2677 -0.0219 28670TIP3 H242585 4.061 4.904 13.122 1.4874 0.2189 0.0581 28671TIP3 OH242586 11.470 2.200 10.909 0.2534 0.0550 -0.6231 28671TIP3 H142587 11.460 2.149 10.990 0.7067 -0.7557 -1.0610 28671TIP3 H242588 11.419 2.280 10.924 -0.2968 -0.4320 0.1641 28672TIP3 OH242589 10.369 3.661 12.871 0.0770 -0.1102 0.2725 28672TIP3 H142590 10.453 3.640 12.829 0.7451 0.1276 1.4539 28672TIP3 H242591 10.306 3.603 12.829 1.1922 -1.7386 0.7702 28673TIP3 OH242592 0.930 1.069 11.719 -0.2966 0.1528 0.0011 28673TIP3 H142593 0.942 1.035 11.807 -0.3351 -0.2077 -0.1303 28673TIP3 H242594 0.889 0.996 11.671 -1.6532 0.8421 0.0757 28674TIP3 OH242595 3.235 11.795 9.593 -0.4439 -0.0234 -0.0066 28674TIP3 H142596 3.238 11.825 9.684 -0.3023 1.2024 -0.3978 28674TIP3 H242597 3.311 11.737 9.584 1.6895 2.5762 -0.2247 28675TIP3 OH242598 0.502 4.921 12.276 -0.1757 -0.0425 -0.2042 28675TIP3 H142599 0.498 4.825 12.277 -1.4840 -0.0375 2.0941 28675TIP3 H242600 0.496 4.944 12.183 1.1589 -2.1872 -0.8987 28676TIP3 OH242601 8.807 9.829 9.375 0.0790 0.0611 0.0840 28676TIP3 H142602 8.871 9.851 9.442 1.0307 0.3357 -0.8923 28676TIP3 H242603 8.743 9.900 9.379 0.2523 0.1944 0.5309 28677TIP3 OH242604 0.491 11.185 1.134 0.0998 0.7686 0.2613 28677TIP3 H142605 0.481 11.121 1.205 0.0563 0.5901 0.0957 28677TIP3 H242606 0.574 11.162 1.093 -0.5275 0.0005 -0.6120 28678TIP3 OH242607 4.935 8.403 11.492 0.9663 -0.1457 0.7314 28678TIP3 H142608 4.884 8.438 11.565 -0.3672 0.8231 -0.5809 28678TIP3 H242609 4.990 8.476 11.463 -0.3309 0.3288 -0.7296 28679TIP3 OH242610 10.981 0.108 10.081 -0.5098 -0.0411 -0.2288 28679TIP3 H142611 10.956 0.069 9.997 -1.0140 -0.4902 0.1261 28679TIP3 H242612 10.958 0.042 10.146 1.8971 -0.6351 0.1131 28680TIP3 OH242613 5.401 4.398 9.450 0.6813 -0.2201 0.6559 28680TIP3 H142614 5.312 4.368 9.472 1.2525 -2.7096 -0.0737 28680TIP3 H242615 5.458 4.343 9.503 1.8469 -0.9043 -1.2158 28681TIP3 OH242616 4.107 11.622 3.582 -0.1988 -0.7226 -0.4231 28681TIP3 H142617 4.015 11.602 3.566 -0.5206 1.8213 -2.5173 28681TIP3 H242618 4.113 11.717 3.571 2.6666 -0.7741 -0.1526 28682TIP3 OH242619 3.006 10.646 10.217 -0.0175 -0.2005 -0.9132 28682TIP3 H142620 2.956 10.622 10.295 -0.0948 -0.9307 -1.1778 28682TIP3 H242621 3.027 10.562 10.175 2.3650 -0.0327 -0.2466 28683TIP3 OH242622 6.191 5.269 8.318 -0.3419 -0.5151 0.1179 28683TIP3 H142623 6.190 5.355 8.361 2.8727 -1.4342 2.4213 28683TIP3 H242624 6.235 5.285 8.235 -0.3877 0.1847 0.2189 28684TIP3 OH242625 0.648 9.035 2.804 -0.2277 -1.1057 0.2175 28684TIP3 H142626 0.644 9.072 2.716 0.3843 -2.4306 -0.3936 28684TIP3 H242627 0.559 9.002 2.820 0.0675 -2.3671 -0.6087 28685TIP3 OH242628 0.030 0.108 11.646 0.3125 0.3476 0.0512 28685TIP3 H142629 0.002 0.125 11.736 -1.0939 1.1720 -0.5038 28685TIP3 H242630 -0.030 0.041 11.614 -1.1277 2.0979 -1.1468 28686TIP3 OH242631 4.085 9.731 8.944 0.0927 0.0022 0.2092 28686TIP3 H142632 4.132 9.660 8.902 -1.5448 -0.7479 -0.4610 28686TIP3 H242633 4.077 9.798 8.876 -2.1055 -1.0008 -0.6360 28687TIP3 OH242634 10.322 9.081 11.191 -0.3051 0.4954 0.2955 28687TIP3 H142635 10.416 9.100 11.189 0.2278 -1.4200 2.6888 28687TIP3 H242636 10.305 9.033 11.111 1.8007 -2.9561 1.7037 28688TIP3 OH242637 0.835 1.667 0.458 -0.0973 -0.0852 0.0865 28688TIP3 H142638 0.839 1.755 0.420 -1.9079 -0.5803 -1.4452 28688TIP3 H242639 0.796 1.613 0.389 -0.4621 -1.7841 1.5349 28689TIP3 OH242640 2.023 11.322 1.469 -0.4294 -0.1519 -0.2935 28689TIP3 H142641 2.056 11.316 1.379 -1.7750 -1.8837 -0.7299 28689TIP3 H242642 2.096 11.290 1.523 -0.3098 -1.0306 -0.9538 28690TIP3 OH242643 0.459 0.253 1.180 0.2810 0.1750 -0.3597 28690TIP3 H142644 0.396 0.242 1.251 -3.1424 -0.2965 -3.2095 28690TIP3 H242645 0.423 0.323 1.126 3.1737 1.0773 -1.3289 28691TIP3 OH242646 4.594 7.357 1.441 -0.3006 -0.4284 -0.1987 28691TIP3 H142647 4.650 7.284 1.465 0.1435 0.7667 2.9096 28691TIP3 H242648 4.511 7.339 1.485 -0.6138 0.3167 -0.4659 28692TIP3 OH242649 3.306 5.901 3.097 -0.1075 -0.2001 -0.8210 28692TIP3 H142650 3.212 5.903 3.115 0.0366 -0.4279 -0.0027 28692TIP3 H242651 3.347 5.896 3.183 0.7643 2.4515 -0.9985 28693TIP3 OH242652 11.645 5.607 9.301 -0.0326 0.2410 -0.3361 28693TIP3 H142653 11.630 5.648 9.215 -0.6827 0.0314 -0.3251 28693TIP3 H242654 11.578 5.644 9.357 -0.5195 -0.7052 -0.2767 28694TIP3 OH242655 6.637 0.263 10.431 0.0066 -0.2834 -0.2797 28694TIP3 H142656 6.609 0.319 10.359 -1.0298 -0.7442 -0.2559 28694TIP3 H242657 6.732 0.274 10.435 0.0245 0.0581 -1.4386 28695TIP3 OH242658 9.413 5.701 10.810 -0.3126 0.4006 -0.2842 28695TIP3 H142659 9.357 5.701 10.888 -1.9208 -0.3420 -1.3838 28695TIP3 H242660 9.394 5.784 10.767 -0.3878 0.2505 -0.5401 28696TIP3 OH242661 10.079 7.852 10.853 -0.2073 -0.2153 -0.1516 28696TIP3 H142662 10.120 7.936 10.832 -0.4126 0.6211 2.3718 28696TIP3 H242663 10.153 7.793 10.866 0.0434 0.1372 0.0768 28697TIP3 OH242664 7.221 2.037 12.864 0.2890 0.0421 0.2498 28697TIP3 H142665 7.245 2.129 12.870 0.4550 0.1058 -1.0477 28697TIP3 H242666 7.153 2.035 12.797 -0.0027 -0.7329 0.5572 28698TIP3 OH242667 3.193 7.836 0.747 -0.0288 0.2978 0.1545 28698TIP3 H142668 3.246 7.858 0.823 -0.2895 -0.4746 0.5816 28698TIP3 H242669 3.234 7.882 0.674 0.2538 1.0126 0.7519 28699TIP3 OH242670 5.577 2.409 4.828 0.4163 0.3284 0.3804 28699TIP3 H142671 5.520 2.390 4.903 -0.2909 0.1565 -0.1943 28699TIP3 H242672 5.665 2.399 4.863 0.0936 -0.1253 1.0988 28700TIP3 OH242673 11.186 6.311 12.497 0.3964 -0.0331 0.0828 28700TIP3 H142674 11.157 6.226 12.528 -1.5208 0.0091 -1.3623 28700TIP3 H242675 11.117 6.371 12.523 0.5756 0.6419 -0.9174 28701TIP3 OH242676 3.989 7.803 0.238 0.0941 0.2002 -0.5525 28701TIP3 H142677 4.074 7.810 0.281 -0.8989 1.0181 1.3912 28701TIP3 H242678 3.968 7.710 0.240 0.2313 0.1834 0.4300 28702TIP3 OH242679 10.442 1.812 1.529 0.8380 0.0667 0.4783 28702TIP3 H142680 10.493 1.759 1.468 -1.5924 -0.9082 -0.8462 28702TIP3 H242681 10.423 1.892 1.480 0.0556 -0.1248 0.4583 28703TIP3 OH242682 4.835 2.141 10.014 0.2437 -0.1585 0.5720 28703TIP3 H142683 4.898 2.109 9.950 0.1060 -1.1133 0.8991 28703TIP3 H242684 4.813 2.230 9.985 1.2476 -0.0576 0.0987 28704TIP3 OH242685 0.978 0.370 12.474 0.5780 -0.6952 0.4002 28704TIP3 H142686 0.938 0.432 12.536 0.1633 0.4221 -0.9426 28704TIP3 H242687 1.071 0.373 12.495 0.5171 0.1058 0.6062 28705TIP3 OH242688 6.210 5.809 4.969 0.6121 -0.3545 0.1518 28705TIP3 H142689 6.227 5.730 4.917 -1.4430 -1.4998 1.0810 28705TIP3 H242690 6.115 5.820 4.965 0.2460 -0.8003 3.9466 28706TIP3 OH242691 7.100 3.897 4.358 0.1307 -0.5619 -1.0969 28706TIP3 H142692 7.130 3.917 4.270 0.1696 0.0172 -0.9546 28706TIP3 H242693 7.181 3.881 4.408 0.0660 -2.2502 -1.4727 28707TIP3 OH242694 2.820 3.160 9.292 -1.0779 0.2815 -0.1952 28707TIP3 H142695 2.763 3.085 9.312 -0.4097 0.3300 2.1154 28707TIP3 H242696 2.900 3.121 9.258 -0.8496 -0.0531 0.7078 28708TIP3 OH242697 7.768 5.419 13.158 0.4147 -0.4005 -0.4069 28708TIP3 H142698 7.765 5.514 13.170 0.1271 -0.2592 -1.5091 28708TIP3 H242699 7.835 5.389 13.218 2.2099 0.7859 -1.7341 28709TIP3 OH242700 1.431 4.078 8.751 0.5656 0.5995 0.1107 28709TIP3 H142701 1.354 4.103 8.700 1.1084 1.0322 -0.5195 28709TIP3 H242702 1.438 4.147 8.818 0.1575 0.3201 0.4444 28710TIP3 OH242703 11.782 2.018 10.439 0.2417 -0.0188 0.0477 28710TIP3 H142704 11.874 2.013 10.414 -0.0188 -0.8515 -0.8173 28710TIP3 H242705 11.735 2.035 10.357 -0.4727 -0.8165 0.2696 28711TIP3 OH242706 6.610 3.156 1.707 0.0644 0.0706 0.6038 28711TIP3 H142707 6.652 3.230 1.750 1.8511 -0.6860 0.2523 28711TIP3 H242708 6.654 3.150 1.622 0.1050 -1.4966 0.7008 28712TIP3 OH242709 3.580 2.794 3.715 -0.0211 1.1078 -0.1595 28712TIP3 H142710 3.557 2.710 3.756 1.3423 0.5068 -0.5895 28712TIP3 H242711 3.509 2.809 3.652 -0.0502 0.0198 -0.4236 28713TIP3 OH242712 4.644 2.547 11.257 0.2624 0.0241 0.2756 28713TIP3 H142713 4.555 2.551 11.221 0.2421 -1.7685 0.0173 28713TIP3 H242714 4.690 2.620 11.215 -0.9362 0.6509 -0.0002 28714TIP3 OH242715 1.903 0.602 8.919 -0.8365 0.4092 0.2572 28714TIP3 H142716 1.859 0.549 8.852 -0.8305 -1.1937 1.4857 28714TIP3 H242717 1.994 0.605 8.891 -0.7594 -0.5842 0.3940 28715TIP3 OH242718 1.203 0.090 1.056 -0.1675 0.3675 -0.2035 28715TIP3 H142719 1.127 0.108 1.001 1.0216 1.7318 -1.4943 28715TIP3 H242720 1.193 -0.001 1.083 -1.2993 -0.0553 -1.9128 28716TIP3 OH242721 8.994 0.819 12.506 0.6358 -0.7159 0.7649 28716TIP3 H142722 9.050 0.788 12.436 1.5294 0.5572 0.8902 28716TIP3 H242723 8.946 0.742 12.534 0.6225 -1.3547 -0.8999 28717TIP3 OH242724 7.929 7.998 2.905 0.1726 -0.1128 -0.2971 28717TIP3 H142725 7.917 8.006 3.000 -1.3993 2.9029 -0.6204 28717TIP3 H242726 8.014 7.955 2.895 1.0728 0.8029 2.4945 28718TIP3 OH242727 7.283 0.120 10.637 0.3031 0.0500 0.0884 28718TIP3 H142728 7.250 0.060 10.570 0.1282 1.6830 -1.3780 28718TIP3 H242729 7.250 0.206 10.609 3.9482 1.4846 -0.2791 28719TIP3 OH242730 11.022 6.512 0.934 0.2428 -0.2657 -0.2995 28719TIP3 H142731 11.067 6.431 0.908 -0.4321 -0.7728 0.0796 28719TIP3 H242732 11.092 6.569 0.965 1.1339 0.4552 -3.3295 28720TIP3 OH242733 8.636 11.014 12.964 -0.0232 0.0196 -0.4661 28720TIP3 H142734 8.562 10.988 12.910 0.5400 0.9226 -1.7403 28720TIP3 H242735 8.697 10.940 12.961 0.4898 0.4690 -2.0238 28721TIP3 OH242736 7.055 6.387 2.457 -0.1067 -0.4237 -0.1243 28721TIP3 H142737 7.078 6.475 2.488 0.9549 -1.2709 1.6562 28721TIP3 H242738 7.132 6.358 2.409 -0.1599 -0.6430 -0.0786 28722TIP3 OH242739 0.711 0.729 9.503 -0.6078 -0.1729 0.0311 28722TIP3 H142740 0.713 0.790 9.577 -2.6827 0.1871 -0.1452 28722TIP3 H242741 0.666 0.776 9.434 -0.1856 -1.1059 -0.9119 28723TIP3 OH242742 0.707 9.774 9.697 -0.2538 -0.2090 -0.2538 28723TIP3 H142743 0.745 9.861 9.711 -0.2602 -0.1825 -0.4055 28723TIP3 H242744 0.655 9.758 9.776 0.6326 -0.5354 0.2844 28724TIP3 OH242745 10.283 7.279 4.262 -0.1812 0.1893 0.6544 28724TIP3 H142746 10.208 7.338 4.274 0.1180 1.0388 -1.2592 28724TIP3 H242747 10.259 7.200 4.310 -2.0964 0.6147 0.4737 28725TIP3 OH242748 1.980 4.151 1.301 0.3684 -0.1894 0.1370 28725TIP3 H142749 1.910 4.216 1.293 1.0091 0.4660 -0.2159 28725TIP3 H242750 2.056 4.192 1.259 1.0684 -0.7461 0.8407 28726TIP3 OH242751 3.437 0.576 0.460 0.1224 -0.0193 0.4977 28726TIP3 H142752 3.454 0.669 0.473 1.5126 -0.1690 -0.1031 28726TIP3 H242753 3.346 0.564 0.488 -0.5933 1.8074 -0.8907 28727TIP3 OH242754 8.215 3.485 0.118 0.0378 -0.8775 -0.3365 28727TIP3 H142755 8.296 3.472 0.168 -0.6070 1.3766 1.4257 28727TIP3 H242756 8.146 3.450 0.174 -0.5282 0.1603 -0.3641 28728TIP3 OH242757 5.328 10.681 12.588 -0.0939 -0.0734 -0.6112 28728TIP3 H142758 5.282 10.655 12.667 1.2867 -0.4948 0.0861 28728TIP3 H242759 5.268 10.741 12.543 -1.0849 -0.2068 0.5082 28729TIP3 OH242760 11.281 0.160 10.669 0.0162 0.5959 0.2405 28729TIP3 H142761 11.368 0.146 10.632 0.2701 -0.6790 1.2309 28729TIP3 H242762 11.223 0.107 10.615 0.2093 -0.3122 0.8933 28730TIP3 OH242763 8.579 2.449 11.178 0.0169 -0.4161 0.0317 28730TIP3 H142764 8.513 2.518 11.164 0.2509 -0.1852 0.0644 28730TIP3 H242765 8.654 2.495 11.215 0.2951 -0.6397 -0.2560 28731TIP3 OH242766 4.372 6.145 0.617 -0.4886 -0.9742 -0.0270 28731TIP3 H142767 4.314 6.209 0.659 0.1141 -0.0654 -0.5356 28731TIP3 H242768 4.383 6.076 0.681 -1.0333 -0.4833 0.6062 28732TIP3 OH242769 4.464 9.213 5.278 -0.5094 -0.3026 -0.2198 28732TIP3 H142770 4.488 9.285 5.337 2.6024 -0.7456 -0.7638 28732TIP3 H242771 4.501 9.238 5.193 0.3273 -2.2992 -0.5076 28733TIP3 OH242772 8.216 3.053 3.946 -0.4135 -0.3857 0.2358 28733TIP3 H142773 8.202 2.971 3.898 1.7163 -0.4434 -0.3825 28733TIP3 H242774 8.298 3.039 3.993 0.6636 1.8188 -0.8689 28734TIP3 OH242775 6.267 2.000 10.048 -0.0448 0.0177 0.7060 28734TIP3 H142776 6.350 2.005 10.000 0.3764 2.1721 1.5207 28734TIP3 H242777 6.237 2.091 10.053 -1.5762 -0.5166 1.9232 28735TIP3 OH242778 6.018 11.415 2.969 -0.0390 -0.6274 0.6657 28735TIP3 H142779 5.954 11.410 3.040 0.6867 2.1053 1.6385 28735TIP3 H242780 5.973 11.463 2.900 0.1446 -0.9093 0.3460 28736TIP3 OH242781 11.261 9.518 0.674 0.0359 1.0080 -0.0822 28736TIP3 H142782 11.218 9.451 0.728 -0.4839 0.3089 -1.3160 28736TIP3 H242783 11.189 9.567 0.635 0.2797 -0.3341 -2.3690 28737TIP3 OH242784 11.299 0.437 4.384 -0.4371 0.5523 0.1469 28737TIP3 H142785 11.331 0.492 4.455 2.3584 -1.0468 0.2986 28737TIP3 H242786 11.241 0.374 4.427 1.7259 -0.8056 1.2608 28738TIP3 OH242787 6.632 1.289 1.124 -0.4074 -0.3271 0.7312 28738TIP3 H142788 6.630 1.363 1.185 -0.4288 -2.0473 2.9206 28738TIP3 H242789 6.710 1.304 1.071 0.2082 0.6958 1.8888 28739TIP3 OH242790 8.332 6.028 1.679 0.0838 0.2442 -0.1172 28739TIP3 H142791 8.240 6.008 1.661 -0.0416 1.1894 -0.5780 28739TIP3 H242792 8.337 6.035 1.774 -0.8119 2.3737 -0.1669 28740TIP3 OH242793 0.199 11.153 2.013 -0.0199 -0.0595 0.3698 28740TIP3 H142794 0.142 11.120 1.944 2.1354 -0.7647 -1.2098 28740TIP3 H242795 0.201 11.084 2.079 1.8551 -1.7876 -1.3551 28741TIP3 OH242796 1.846 6.290 4.238 0.6244 0.6657 -0.0451 28741TIP3 H142797 1.774 6.256 4.291 -0.3206 2.8592 0.1850 28741TIP3 H242798 1.863 6.221 4.174 -0.1836 -0.8152 1.2758 28742TIP3 OH242799 11.456 7.040 11.936 0.0087 0.2769 -0.4329 28742TIP3 H142800 11.407 7.091 11.871 1.1338 2.0075 -0.0053 28742TIP3 H242801 11.538 7.088 11.947 0.6176 -0.9921 0.9215 28743TIP3 OH242802 1.036 3.097 10.165 0.9441 0.2000 0.2816 28743TIP3 H142803 1.003 3.008 10.178 2.4252 -0.6569 -1.4249 28743TIP3 H242804 0.969 3.140 10.112 1.3145 -0.6929 -0.9461 28744TIP3 OH242805 9.173 2.852 2.553 0.1558 0.3834 0.2528 28744TIP3 H142806 9.122 2.914 2.605 -0.5528 0.7043 -0.7879 28744TIP3 H242807 9.155 2.877 2.462 -3.4144 -3.7607 -0.4637 28745TIP3 OH242808 0.056 1.453 1.228 -0.2077 0.4502 0.1259 28745TIP3 H142809 0.096 1.440 1.142 0.0597 -1.2920 0.4930 28745TIP3 H242810 -0.034 1.481 1.208 0.2238 1.3223 -0.6974 28746TIP3 OH242811 4.139 2.319 9.978 0.0381 0.3228 0.4364 28746TIP3 H142812 4.128 2.401 9.931 0.9445 -0.9931 -2.3403 28746TIP3 H242813 4.050 2.288 9.994 -0.3005 1.4372 0.7677 28747TIP3 OH242814 7.560 7.070 8.809 -0.2743 0.1144 0.5702 28747TIP3 H142815 7.545 7.114 8.726 -3.4365 -0.1353 0.8909 28747TIP3 H242816 7.522 6.983 8.797 2.0975 -1.1381 1.3140 28748TIP3 OH242817 3.547 5.643 11.556 -1.0846 -0.3511 0.5061 28748TIP3 H142818 3.495 5.638 11.636 -2.2001 -0.6188 -0.2083 28748TIP3 H242819 3.483 5.635 11.485 -0.6083 3.2345 -0.5445 28749TIP3 OH242820 9.704 7.408 9.290 0.1095 0.0500 0.7228 28749TIP3 H142821 9.697 7.467 9.366 2.5128 2.0616 -0.4950 28749TIP3 H242822 9.639 7.442 9.228 -0.9528 -0.8121 1.3164 28750TIP3 OH242823 1.997 0.298 9.887 -0.5957 0.1829 0.0267 28750TIP3 H142824 1.977 0.300 9.793 0.2953 -0.6144 -0.2020 28750TIP3 H242825 2.064 0.365 9.899 -1.2989 0.8517 0.2508 28751TIP3 OH242826 1.030 6.576 4.274 0.4804 -0.2682 0.3863 28751TIP3 H142827 1.047 6.484 4.258 0.9425 0.0690 -1.3369 28751TIP3 H242828 0.950 6.594 4.225 0.4330 0.2498 0.6483 28752TIP3 OH242829 8.956 10.735 2.624 0.0246 -0.4862 0.6410 28752TIP3 H142830 8.900 10.717 2.699 -1.1846 -0.1251 -0.1479 28752TIP3 H242831 8.901 10.786 2.564 0.8133 -1.1121 -0.6718 28753TIP3 OH242832 6.253 8.196 4.612 0.2631 0.4786 -0.0185 28753TIP3 H142833 6.332 8.145 4.631 0.7633 1.4970 0.7369 28753TIP3 H242834 6.257 8.270 4.672 -0.1135 1.7582 -1.4793 28754TIP3 OH242835 1.488 2.047 4.160 -0.1233 -0.1369 0.1049 28754TIP3 H142836 1.547 2.065 4.233 0.3331 -1.4921 0.0956 28754TIP3 H242837 1.433 2.125 4.154 1.5609 1.1134 0.2021 28755TIP3 OH242838 0.351 9.991 12.271 -0.3082 0.2931 -0.5015 28755TIP3 H142839 0.327 9.899 12.279 -5.0883 1.1617 -1.5578 28755TIP3 H242840 0.395 9.997 12.186 1.3398 -1.1177 0.1969 28756TIP3 OH242841 10.722 5.260 11.872 -1.1589 -0.2307 -0.0235 28756TIP3 H142842 10.633 5.255 11.905 -1.4281 -2.5910 -0.8967 28756TIP3 H242843 10.760 5.174 11.891 1.0686 0.8115 0.6307 28757TIP3 OH242844 10.665 3.565 10.920 -0.7120 0.4145 0.3066 28757TIP3 H142845 10.681 3.492 10.980 -0.5959 -0.1342 -0.3875 28757TIP3 H242846 10.587 3.608 10.955 0.8933 1.8163 2.4835 28758TIP3 OH242847 9.869 6.051 9.898 -0.3896 -0.2017 -0.2721 28758TIP3 H142848 9.870 6.000 9.817 -3.6470 -0.5337 -0.2323 28758TIP3 H242849 9.901 5.990 9.964 -0.2292 -0.7848 -0.8724 28759TIP3 OH242850 7.004 4.711 9.495 -0.4241 0.0038 -0.2243 28759TIP3 H142851 7.009 4.616 9.480 0.2600 -0.0026 0.0145 28759TIP3 H242852 6.942 4.720 9.567 2.0711 -0.5514 2.1344 28760TIP3 OH242853 7.486 2.431 11.461 0.0363 -0.1730 -0.2219 28760TIP3 H142854 7.546 2.424 11.536 -0.1217 -1.1234 -0.1662 28760TIP3 H242855 7.502 2.351 11.411 0.0012 0.3705 -1.1081 28761TIP3 OH242856 10.035 9.136 0.476 0.2597 0.1779 -0.4266 28761TIP3 H142857 10.091 9.068 0.438 0.1727 -0.3997 0.4515 28761TIP3 H242858 10.034 9.117 0.569 -0.7046 0.7045 -0.3173 28762TIP3 OH242859 9.709 11.480 12.841 0.6199 -0.0997 0.1337 28762TIP3 H142860 9.687 11.388 12.829 -0.1025 0.2610 -1.5706 28762TIP3 H242861 9.792 11.491 12.796 -0.1271 0.4129 -1.1794 28763TIP3 OH242862 4.881 6.443 11.545 -0.4428 0.1437 0.2965 28763TIP3 H142863 4.837 6.509 11.597 -0.3586 0.1894 0.3093 28763TIP3 H242864 4.872 6.362 11.596 0.0698 0.2862 0.6231 28764TIP3 OH242865 2.391 5.739 1.145 0.5068 -0.0317 0.1493 28764TIP3 H142866 2.455 5.692 1.092 0.1844 1.5939 -1.7904 28764TIP3 H242867 2.363 5.812 1.091 0.8579 2.3710 2.9356 28765TIP3 OH242868 10.065 10.801 8.078 0.1633 0.6460 0.2295 28765TIP3 H142869 9.977 10.839 8.079 0.6390 1.8189 -0.2128 28765TIP3 H242870 10.123 10.877 8.076 1.1945 -0.1109 0.6361 28766TIP3 OH242871 1.089 4.793 10.662 -0.4743 0.5860 0.3912 28766TIP3 H142872 1.064 4.729 10.729 -0.7935 1.0636 0.7401 28766TIP3 H242873 1.016 4.855 10.661 -0.9919 -0.0045 -1.1711 28767TIP3 OH242874 3.212 8.448 2.396 -0.1080 0.2802 -0.2303 28767TIP3 H142875 3.272 8.397 2.450 0.6863 0.7051 -0.7079 28767TIP3 H242876 3.129 8.444 2.444 0.2028 -0.5815 0.2664 28768TIP3 OH242877 8.979 4.842 10.796 0.6948 0.0588 -0.3207 28768TIP3 H142878 8.993 4.935 10.812 -0.3407 0.1819 -0.0472 28768TIP3 H242879 8.932 4.838 10.713 0.1425 -0.1770 -0.0020 28769TIP3 OH242880 7.087 0.218 1.147 0.1404 -0.8673 -0.0378 28769TIP3 H142881 7.163 0.219 1.206 0.5744 0.5537 -0.5826 28769TIP3 H242882 7.087 0.304 1.107 -0.9600 -1.3410 -1.1077 28770TIP3 OH242883 2.103 7.158 11.277 0.6268 0.6108 0.0582 28770TIP3 H142884 2.170 7.227 11.286 -0.0216 1.0274 2.5050 28770TIP3 H242885 2.040 7.177 11.347 -1.4011 -0.5183 -1.3693 28771TIP3 OH242886 11.679 3.789 1.496 -0.0888 0.6091 0.5443 28771TIP3 H142887 11.762 3.835 1.500 0.5932 -0.5118 -0.0463 28771TIP3 H242888 11.703 3.696 1.498 -1.2408 0.2500 -0.6299 28772TIP3 OH242889 4.872 2.836 2.925 -0.0728 -0.2557 -0.0786 28772TIP3 H142890 4.906 2.924 2.942 -0.4594 -0.2226 0.5503 28772TIP3 H242891 4.814 2.847 2.849 0.2984 -0.0741 -0.3386 28773TIP3 OH242892 5.793 6.899 2.612 -0.4558 -0.3160 0.9859 28773TIP3 H142893 5.809 6.848 2.691 1.4661 -1.8596 -0.3157 28773TIP3 H242894 5.760 6.835 2.549 0.2534 0.4042 -0.1441 28774TIP3 OH242895 11.287 0.544 2.583 0.5234 -0.5330 -0.3544 28774TIP3 H142896 11.252 0.523 2.669 1.0081 -2.2352 -0.5350 28774TIP3 H242897 11.350 0.614 2.599 -0.3870 0.1243 0.4524 28775TIP3 OH242898 11.454 4.493 0.049 0.4203 -0.4620 0.4964 28775TIP3 H142899 11.384 4.517 -0.012 0.7468 -0.0340 0.2804 28775TIP3 H242900 11.409 4.484 0.134 0.0608 -0.4559 0.3107 28776TIP3 OH242901 7.268 6.310 0.415 0.3697 -0.6966 -0.2005 28776TIP3 H142902 7.340 6.259 0.378 1.5170 0.4456 0.3925 28776TIP3 H242903 7.306 6.351 0.493 -0.3414 1.5371 -0.9779 28777TIP3 OH242904 1.937 7.263 12.273 -0.1598 -0.1723 0.0910 28777TIP3 H142905 1.879 7.187 12.268 -0.9049 0.4057 -0.3849 28777TIP3 H242906 1.951 7.288 12.181 1.0979 -0.4719 0.1731 28778TIP3 OH242907 10.398 9.742 0.657 0.0400 0.2562 -0.2648 28778TIP3 H142908 10.349 9.755 0.738 0.4008 -1.7112 0.3306 28778TIP3 H242909 10.477 9.796 0.667 1.7632 -2.4359 2.2973 28779TIP3 OH242910 0.224 1.520 12.577 0.1048 -0.2537 0.2574 28779TIP3 H142911 0.205 1.507 12.484 -1.4882 -1.2101 0.6716 28779TIP3 H242912 0.138 1.521 12.619 0.6874 1.7879 1.5634 28780TIP3 OH242913 7.724 4.980 2.330 -0.0269 0.0827 0.0623 28780TIP3 H142914 7.685 4.894 2.343 1.0103 -0.4953 -0.5295 28780TIP3 H242915 7.676 5.017 2.256 0.8609 -0.8449 -1.0207 28781TIP3 OH242916 4.939 7.293 12.125 0.0578 0.0612 -0.3558 28781TIP3 H142917 4.972 7.363 12.068 0.2418 1.0833 0.9619 28781TIP3 H242918 5.007 7.226 12.121 -0.6247 -0.5913 -2.5010 28782TIP3 OH242919 6.808 0.972 3.772 -0.3316 0.0107 -0.1367 28782TIP3 H142920 6.880 1.034 3.789 0.1654 -0.9165 1.3247 28782TIP3 H242921 6.851 0.887 3.766 -1.0858 -0.3026 -1.4499 28783TIP3 OH242922 1.748 9.435 11.004 -0.3955 0.1693 0.0099 28783TIP3 H142923 1.683 9.366 10.987 -1.2195 0.9636 -0.1420 28783TIP3 H242924 1.696 9.510 11.033 0.3864 1.0490 -0.7987 28784TIP3 OH242925 2.076 10.197 13.172 -0.4655 -0.3158 -0.3566 28784TIP3 H142926 2.085 10.273 13.115 0.5317 -0.4408 -0.3780 28784TIP3 H242927 1.995 10.154 13.143 -1.0554 0.7348 -0.3258 28785TIP3 OH242928 10.874 -0.009 11.022 -0.1505 -0.2345 0.4969 28785TIP3 H142929 10.786 0.026 11.037 0.3043 1.1539 -0.0321 28785TIP3 H242930 10.901 0.026 10.938 0.2465 -2.0705 -0.1897 28786TIP3 OH242931 0.472 8.567 11.969 0.2042 0.4410 0.0281 28786TIP3 H142932 0.556 8.521 11.978 0.3170 0.7501 0.5674 28786TIP3 H242933 0.486 8.629 11.898 0.2276 0.0344 -0.3239 28787TIP3 OH242934 6.297 0.529 10.011 -0.1535 -0.0407 -0.6585 28787TIP3 H142935 6.227 0.593 10.021 -0.8571 -0.8336 -0.3357 28787TIP3 H242936 6.252 0.449 9.980 0.2779 -1.1465 1.3837 28788TIP3 OH242937 10.898 5.825 9.661 0.1963 0.0798 0.7165 28788TIP3 H142938 10.927 5.748 9.709 -1.1868 -0.5668 0.5843 28788TIP3 H242939 10.805 5.832 9.682 -0.4774 -0.2016 -1.7504 28789TIP3 OH242940 4.316 0.936 4.524 0.5526 0.3198 -0.1935 28789TIP3 H142941 4.282 0.902 4.607 -2.5200 -0.0986 -1.5149 28789TIP3 H242942 4.411 0.934 4.535 0.2922 -1.1011 2.7486 28790TIP3 OH242943 2.166 11.320 10.754 -0.6290 0.5070 -0.1152 28790TIP3 H142944 2.188 11.401 10.799 0.1835 0.1647 0.1352 28790TIP3 H242945 2.073 11.306 10.772 0.1388 -0.9508 3.6907 28791TIP3 OH242946 10.858 0.712 1.735 0.6109 -0.1428 -0.1084 28791TIP3 H142947 10.773 0.670 1.748 0.3326 0.9848 2.1659 28791TIP3 H242948 10.918 0.662 1.791 1.2084 -0.1838 -0.7667 28792TIP3 OH242949 3.844 9.947 9.762 0.3222 0.3866 -0.4528 28792TIP3 H142950 3.911 9.879 9.762 -0.8992 -0.8444 0.1737 28792TIP3 H242951 3.824 9.962 9.854 -3.2637 -2.3900 -0.5793 28793TIP3 OH242952 7.856 4.384 1.610 -0.2556 -0.2164 0.2217 28793TIP3 H142953 7.882 4.298 1.644 -0.9662 -0.2469 0.6915 28793TIP3 H242954 7.791 4.416 1.672 -0.8256 0.1700 -0.5620 28794TIP3 OH242955 0.301 2.017 12.019 -0.1587 -0.2721 0.0811 28794TIP3 H142956 0.252 2.089 12.058 -0.2082 -0.0431 -0.4025 28794TIP3 H242957 0.244 1.941 12.030 -0.5063 -0.0599 -0.2310 28795TIP3 OH242958 5.949 0.866 1.765 0.2848 -0.1521 -0.4784 28795TIP3 H142959 5.856 0.861 1.741 -0.1005 -0.4673 0.9713 28795TIP3 H242960 5.988 0.923 1.699 -1.0332 0.3489 -0.8511 28796TIP3 OH242961 4.647 10.797 9.958 -0.3850 0.5641 0.0414 28796TIP3 H142962 4.601 10.829 9.880 -1.6170 -1.0053 0.0668 28796TIP3 H242963 4.599 10.835 10.032 -0.8103 0.0184 0.0514 28797TIP3 OH242964 0.152 6.048 0.991 0.0207 -0.0246 -0.2691 28797TIP3 H142965 0.154 6.138 0.958 1.9615 0.7306 1.6694 28797TIP3 H242966 0.228 6.006 0.950 1.3627 0.3931 1.6346 28798TIP3 OH242967 5.659 1.594 11.467 0.5166 0.2957 -0.7314 28798TIP3 H142968 5.681 1.614 11.376 0.8165 1.9852 -0.3100 28798TIP3 H242969 5.667 1.677 11.513 3.4550 -1.0284 1.4986 28799TIP3 OH242970 1.454 4.993 1.716 0.5503 0.0919 -0.1438 28799TIP3 H142971 1.398 4.918 1.739 -0.3205 1.1141 1.2551 28799TIP3 H242972 1.402 5.043 1.654 0.1997 0.6491 0.5832 28800TIP3 OH242973 9.688 4.950 12.870 0.5589 -0.1850 0.2764 28800TIP3 H142974 9.738 5.020 12.913 -1.0812 1.0364 0.2618 28800TIP3 H242975 9.747 4.874 12.873 2.0937 0.9722 0.9673 28801TIP3 OH242976 0.397 10.477 9.956 0.5627 -0.1555 -0.3529 28801TIP3 H142977 0.389 10.384 9.978 0.6944 -0.0490 0.1610 28801TIP3 H242978 0.335 10.520 10.014 -0.6906 -0.0658 -1.7047 28802TIP3 OH242979 2.131 6.727 12.254 -0.3918 0.6428 0.4414 28802TIP3 H142980 2.062 6.696 12.313 -1.4139 -0.0766 -1.0531 28802TIP3 H242981 2.205 6.746 12.311 -0.4465 -2.4737 1.7598 28803TIP3 OH242982 1.689 5.007 10.278 0.0014 -0.7737 0.6503 28803TIP3 H142983 1.676 4.924 10.325 1.3803 -1.3975 0.0058 28803TIP3 H242984 1.765 5.046 10.321 0.1559 -0.4766 0.1118 28804TIP3 OH242985 4.252 10.971 12.435 0.3750 0.2226 0.2432 28804TIP3 H142986 4.250 11.013 12.522 -2.1591 1.0953 -0.1636 28804TIP3 H242987 4.208 10.887 12.448 3.2931 -1.3777 0.5235 28805TIP3 OH242988 8.437 11.266 8.254 -0.4886 0.1332 -0.1223 28805TIP3 H142989 8.525 11.234 8.271 0.1390 2.4436 1.4974 28805TIP3 H242990 8.440 11.299 8.164 0.1239 -0.2654 -0.2523 28806TIP3 OH242991 3.855 8.424 0.671 0.0856 -0.2130 -0.3281 28806TIP3 H142992 3.877 8.336 0.640 -0.2688 -0.3778 -0.1240 28806TIP3 H242993 3.929 8.450 0.725 0.7649 0.1266 -1.3940 28807TIP3 OH242994 1.875 1.494 9.028 -0.6272 0.5984 -0.2561 28807TIP3 H142995 1.949 1.490 9.088 0.7771 0.7389 -1.9032 28807TIP3 H242996 1.800 1.464 9.079 0.6882 -0.1900 1.2635 28808TIP3 OH242997 8.434 11.566 12.331 0.4140 -0.4010 -0.0818 28808TIP3 H142998 8.369 11.496 12.325 -1.5989 1.3323 0.2833 28808TIP3 H242999 8.485 11.559 12.250 -1.4434 -0.6900 -1.2874 28809TIP3 OH243000 10.377 4.187 2.448 0.9838 -0.4233 -1.1465 28809TIP3 H143001 10.465 4.218 2.469 1.2134 -1.4382 -0.5215 28809TIP3 H243002 10.391 4.098 2.415 0.1075 -1.0569 0.1182 28810TIP3 OH243003 5.816 2.485 8.997 -0.2900 0.2067 0.2181 28810TIP3 H143004 5.868 2.420 9.044 -0.6308 1.0325 1.8015 28810TIP3 H243005 5.878 2.528 8.939 0.1007 -0.9829 -0.2912 28811TIP3 OH243006 11.001 11.025 8.712 0.0736 -0.3325 -0.6211 28811TIP3 H143007 11.050 11.068 8.641 0.3603 -2.1375 -1.5942 28811TIP3 H243008 10.921 10.993 8.670 -0.5404 -0.0123 0.2729 28812TIP3 OH243009 0.645 0.991 1.884 -0.1930 0.0485 -0.1287 28812TIP3 H143010 0.613 1.074 1.848 -1.6146 0.3204 1.6575 28812TIP3 H243011 0.625 0.996 1.978 -2.4915 -3.2848 -0.3073 28813TIP3 OH243012 7.879 10.674 2.787 0.2815 0.3558 0.4766 28813TIP3 H143013 7.966 10.700 2.756 0.6334 0.6308 1.6477 28813TIP3 H243014 7.872 10.582 2.761 0.4200 0.6690 -0.6970 28814TIP3 OH243015 3.311 1.847 0.742 0.3325 0.2400 -0.2379 28814TIP3 H143016 3.282 1.773 0.689 1.4342 0.8334 -1.7854 28814TIP3 H243017 3.231 1.883 0.780 -0.4630 -0.5332 -1.1271 28815TIP3 OH243018 10.398 7.676 8.488 -0.1616 -0.5594 -0.5876 28815TIP3 H143019 10.373 7.668 8.396 1.0610 0.9063 -1.0964 28815TIP3 H243020 10.492 7.658 8.489 0.3422 1.8082 -0.0535 28816TIP3 OH243021 0.458 4.211 3.264 -0.3361 0.3046 -0.0893 28816TIP3 H143022 0.400 4.248 3.331 -3.0195 -1.1642 -1.4275 28816TIP3 H243023 0.420 4.125 3.244 2.8210 -1.1279 -0.5363 28817TIP3 OH243024 6.443 0.836 3.062 0.0299 -0.2433 0.1148 28817TIP3 H143025 6.537 0.815 3.064 -0.4718 -2.7661 0.7675 28817TIP3 H243026 6.416 0.816 2.972 -0.1137 -0.8035 0.2766 28818TIP3 OH243027 8.133 3.004 1.270 -0.2839 -0.3621 -0.1138 28818TIP3 H143028 8.152 2.954 1.350 -0.2896 1.1514 0.8752 28818TIP3 H243029 8.201 2.978 1.208 -0.6530 -2.0389 0.1400 28819TIP3 OH243030 1.089 4.672 10.303 -0.6491 -0.1466 0.3925 28819TIP3 H143031 1.024 4.741 10.318 -1.0302 -0.4608 0.1994 28819TIP3 H243032 1.079 4.649 10.210 -0.6895 -0.6236 0.5113 28820TIP3 OH243033 11.375 9.574 9.831 -0.2063 0.6238 0.0222 28820TIP3 H143034 11.370 9.596 9.924 0.6378 0.3659 0.1422 28820TIP3 H243035 11.306 9.626 9.790 -0.9210 0.3505 0.8611 28821TIP3 OH243036 10.824 9.329 8.009 -0.6013 -0.1200 0.1341 28821TIP3 H143037 10.767 9.262 7.972 -0.0427 -0.8227 0.5201 28821TIP3 H243038 10.890 9.344 7.941 0.5548 -1.5724 0.8796 28822TIP3 OH243039 4.562 2.402 3.704 -0.0507 -0.4819 0.0411 28822TIP3 H143040 4.655 2.389 3.721 0.0672 2.1029 2.0105 28822TIP3 H243041 4.519 2.338 3.760 0.5386 -0.6290 0.3379 28823TIP3 OH243042 5.462 10.274 1.518 -0.7036 0.2966 -0.2569 28823TIP3 H143043 5.466 10.202 1.455 -0.5476 1.5416 -1.7283 28823TIP3 H243044 5.457 10.231 1.604 -0.9309 -1.4461 -1.1054 28824TIP3 OH243045 3.084 4.925 5.369 -0.1563 0.3372 0.0170 28824TIP3 H143046 3.179 4.931 5.361 -0.0466 -2.3515 -1.7141 28824TIP3 H243047 3.052 4.924 5.278 -1.5805 -1.4832 0.4801 28825TIP3 OH243048 7.530 5.431 8.850 0.3078 0.0471 -0.2881 28825TIP3 H143049 7.561 5.495 8.914 0.8961 0.0763 -0.5905 28825TIP3 H243050 7.460 5.477 8.803 -1.0042 -0.3928 1.1294 28826TIP3 OH243051 5.001 9.628 3.368 -0.4343 -0.1378 0.3251 28826TIP3 H143052 5.002 9.652 3.275 0.7200 -1.6665 -0.0826 28826TIP3 H243053 5.076 9.570 3.379 -1.0856 -0.7145 2.0259 28827TIP3 OH243054 4.795 7.800 3.156 -0.3754 -0.6488 0.8290 28827TIP3 H143055 4.721 7.836 3.205 -1.2762 1.7385 -2.0143 28827TIP3 H243056 4.764 7.793 3.066 2.4116 -1.0303 -0.2060 28828TIP3 OH243057 0.394 0.975 0.260 -0.4756 0.1039 -0.0380 28828TIP3 H143058 0.313 0.924 0.259 -1.3935 1.4699 0.7855 28828TIP3 H243059 0.461 0.915 0.228 -1.3105 -1.9175 1.7220 28829TIP3 OH243060 5.106 0.286 4.726 0.1695 -0.9355 0.0817 28829TIP3 H143061 5.069 0.263 4.811 0.7619 -0.8309 0.3724 28829TIP3 H243062 5.192 0.243 4.725 1.7182 1.8925 1.0099 28830TIP3 OH243063 0.480 0.027 10.230 -0.6383 0.5265 -0.2328 28830TIP3 H143064 0.437 -0.008 10.152 -2.2996 2.1132 -0.1052 28830TIP3 H243065 0.415 0.016 10.300 -0.1773 1.4416 0.3623 28831TIP3 OH243066 8.642 3.125 0.227 0.0838 -0.1895 0.9334 28831TIP3 H143067 8.720 3.142 0.175 0.1386 -0.1524 1.0265 28831TIP3 H243068 8.580 3.085 0.166 -0.0661 0.3895 0.7012 28832TIP3 OH243069 1.102 8.117 8.297 -0.2630 -0.2607 0.9395 28832TIP3 H143070 1.158 8.054 8.252 -0.9506 0.8853 -1.7554 28832TIP3 H243071 1.107 8.093 8.390 1.6566 -2.4933 0.3433 28833TIP3 OH243072 2.091 2.627 9.093 -0.2188 0.3298 0.4831 28833TIP3 H143073 1.998 2.627 9.070 -0.1905 1.6023 0.2807 28833TIP3 H243074 2.131 2.686 9.029 0.9123 -1.0007 -0.0891 28834TIP3 OH243075 5.830 10.713 3.509 -0.1333 -0.2118 0.1611 28834TIP3 H143076 5.850 10.663 3.431 3.3419 -1.8267 1.8789 28834TIP3 H243077 5.874 10.797 3.497 1.3431 -0.8706 0.7551 28835TIP3 OH243078 1.653 10.625 8.780 -0.3138 -0.3544 -0.6525 28835TIP3 H143079 1.569 10.666 8.800 -0.8156 -1.2234 -0.9052 28835TIP3 H243080 1.658 10.626 8.684 0.6324 0.9711 -0.6162 28836TIP3 OH243081 0.983 8.378 2.701 -0.6722 -0.0112 -0.0963 28836TIP3 H143082 0.974 8.389 2.606 1.2871 -0.0878 -0.3348 28836TIP3 H243083 0.963 8.286 2.717 1.5004 -0.6873 -0.8652 28837TIP3 OH243084 4.321 2.245 9.373 -0.0763 0.0247 -0.0407 28837TIP3 H143085 4.373 2.282 9.445 -1.2284 0.5999 0.5225 28837TIP3 H243086 4.349 2.294 9.296 -1.2946 1.8963 0.6270 28838TIP3 OH243087 11.176 0.613 4.729 -0.2130 0.6439 -0.6740 28838TIP3 H143088 11.216 0.530 4.756 -2.1264 0.4743 2.1584 28838TIP3 H243089 11.242 0.679 4.749 0.7193 -0.0440 -1.3998 28839TIP3 OH243090 0.627 8.005 4.007 0.2074 0.1763 -0.3212 28839TIP3 H143091 0.654 8.008 4.099 2.1505 2.8719 -0.8766 28839TIP3 H243092 0.692 7.951 3.964 -0.8947 -1.3724 -0.1312 28840TIP3 OH243093 9.959 3.879 0.031 -0.3152 0.0189 -0.1851 28840TIP3 H143094 9.993 3.790 0.037 0.7423 0.3505 -0.7781 28840TIP3 H243095 10.003 3.916 -0.046 1.9513 2.1295 1.9101 28841TIP3 OH243096 3.119 6.538 9.081 0.0185 0.3118 0.1485 28841TIP3 H143097 3.078 6.625 9.084 -1.3845 -0.3362 1.5206 28841TIP3 H243098 3.097 6.505 8.994 -0.2492 0.9587 -0.0413 28842TIP3 OH243099 9.104 4.531 10.301 0.2570 0.7331 0.4558 28842TIP3 H143100 9.076 4.482 10.378 -0.4479 -0.1736 -0.3378 28842TIP3 H243101 9.055 4.613 10.305 -0.4276 0.3280 0.5319 28843TIP3 OH243102 6.010 9.870 0.104 -0.0916 -0.5252 0.7244 28843TIP3 H143103 6.049 9.919 0.176 -0.1153 1.9520 -0.8517 28843TIP3 H243104 6.080 9.811 0.075 1.7028 1.9675 -0.3355 28844TIP3 OH243105 11.519 0.554 1.548 -0.7244 -0.3233 -0.9247 28844TIP3 H143106 11.445 0.518 1.500 -2.2282 0.1479 0.9138 28844TIP3 H243107 11.497 0.646 1.562 0.7502 0.1160 -1.2960 28845TIP3 OH243108 1.089 9.713 11.968 0.9484 0.5912 0.1586 28845TIP3 H143109 1.003 9.751 11.981 -0.6943 -3.0111 1.2882 28845TIP3 H243110 1.091 9.689 11.875 1.1475 1.5007 -0.0776 28846TIP3 OH243111 3.085 6.597 11.096 -0.2816 -0.4452 -0.4383 28846TIP3 H143112 3.063 6.539 11.169 -0.4962 -1.6223 -1.4032 28846TIP3 H243113 3.180 6.588 11.085 -0.4639 -1.5967 -1.3432 28847TIP3 OH243114 7.686 9.769 11.739 0.0336 0.3216 0.3276 28847TIP3 H143115 7.678 9.818 11.820 -0.3826 2.2928 -0.8442 28847TIP3 H243116 7.598 9.736 11.721 0.3317 -1.0138 1.1626 28848TIP3 OH243117 10.889 4.365 3.966 0.1463 0.4212 0.1289 28848TIP3 H143118 10.874 4.408 4.050 0.7365 1.5251 -0.3088 28848TIP3 H243119 10.976 4.326 3.975 -0.1941 -0.3092 0.3584 28849TIP3 OH243120 4.081 9.730 12.059 0.5853 -0.0277 0.3535 28849TIP3 H143121 4.076 9.699 11.969 -0.8442 0.7138 0.1315 28849TIP3 H243122 4.038 9.662 12.110 -2.0959 1.2073 -0.0687 28850TIP3 OH243123 4.041 2.192 3.296 -0.3324 -0.8365 0.2943 28850TIP3 H143124 3.948 2.205 3.315 -0.3584 -1.8426 0.9177 28850TIP3 H243125 4.043 2.173 3.202 -0.9061 -1.9750 0.4918 28851TIP3 OH243126 11.137 8.712 11.197 0.0434 0.3223 -0.0387 28851TIP3 H143127 11.221 8.755 11.177 0.5462 -0.2777 0.7096 28851TIP3 H243128 11.136 8.705 11.292 0.3782 -2.0090 -0.1422 28852TIP3 OH243129 9.293 2.403 1.644 -0.0973 0.2894 0.4469 28852TIP3 H143130 9.253 2.329 1.688 -1.3045 0.6097 -0.0651 28852TIP3 H243131 9.384 2.376 1.628 -0.0300 -0.3736 1.8157 28853TIP3 OH243132 7.484 0.588 2.096 0.2499 0.4969 0.0433 28853TIP3 H143133 7.564 0.571 2.146 0.6731 -0.3705 -0.9008 28853TIP3 H243134 7.485 0.523 2.026 -0.6062 1.3372 -0.7774 28854TIP3 OH243135 8.448 9.641 13.061 -0.0683 -0.1087 0.2044 28854TIP3 H143136 8.436 9.702 12.988 1.0041 -0.8801 -0.6724 28854TIP3 H243137 8.442 9.555 13.020 -0.7375 -0.5826 1.2739 28855TIP3 OH243138 1.949 5.896 9.296 0.1793 0.7258 -0.2951 28855TIP3 H143139 1.864 5.853 9.302 0.5113 -0.3410 -2.3508 28855TIP3 H243140 2.011 5.825 9.282 1.0982 1.6451 -1.1183 28856TIP3 OH243141 10.779 6.819 10.409 0.0211 0.0832 0.1346 28856TIP3 H143142 10.828 6.901 10.415 3.3567 -1.6335 -0.9366 28856TIP3 H243143 10.774 6.801 10.315 -1.9831 -0.2804 0.2684 28857TIP3 OH243144 9.222 1.955 8.863 -0.1327 -0.3141 0.3344 28857TIP3 H143145 9.160 1.896 8.905 -1.8138 1.2539 0.1938 28857TIP3 H243146 9.179 1.981 8.781 0.4565 1.2049 0.4596 28858TIP3 OH243147 8.341 5.569 10.833 0.4506 0.3537 0.2013 28858TIP3 H143148 8.259 5.587 10.879 1.5785 2.4034 1.5680 28858TIP3 H243149 8.333 5.477 10.806 -1.1260 -0.4203 2.8413 28859TIP3 OH243150 8.551 1.447 11.378 0.5906 0.3252 -0.3788 28859TIP3 H143151 8.485 1.483 11.437 0.5868 -2.9526 1.8399 28859TIP3 H243152 8.502 1.421 11.300 -0.4443 -0.3411 0.4647 28860TIP3 OH243153 3.441 4.526 3.096 0.1370 0.2279 -0.3123 28860TIP3 H143154 3.513 4.581 3.066 0.5853 -1.3991 -2.4430 28860TIP3 H243155 3.452 4.444 3.050 -2.0799 -0.7156 0.6734 28861TIP3 OH243156 5.277 6.421 2.685 -0.4823 -0.3202 0.3102 28861TIP3 H143157 5.363 6.456 2.663 -1.3824 2.7498 1.2150 28861TIP3 H243158 5.291 6.371 2.766 0.7209 -1.5115 -0.5911 28862TIP3 OH243159 8.367 8.931 4.190 0.0508 0.2877 -0.0138 28862TIP3 H143160 8.307 8.857 4.184 0.0016 0.2629 0.6510 28862TIP3 H243161 8.382 8.958 4.100 -1.0341 0.3538 -0.1834 28863TIP3 OH243162 5.187 0.817 2.118 0.3582 0.2112 -0.3348 28863TIP3 H143163 5.201 0.908 2.141 2.1213 0.4674 -2.1621 28863TIP3 H243164 5.114 0.818 2.057 -0.9185 0.1161 1.1258 28864TIP3 OH243165 8.026 11.255 2.771 -0.5278 0.4749 -0.2854 28864TIP3 H143166 7.958 11.218 2.826 0.7982 -1.9653 -0.1252 28864TIP3 H243167 8.043 11.342 2.807 0.2812 -0.9749 3.2491 28865TIP3 OH243168 3.493 6.341 3.821 0.5586 -0.0457 -0.4280 28865TIP3 H143169 3.561 6.339 3.753 1.9071 0.1956 0.8599 28865TIP3 H243170 3.421 6.290 3.784 2.0724 -1.7172 -1.2235 28866TIP3 OH243171 0.472 10.160 11.291 -0.5149 0.2945 0.0156 28866TIP3 H143172 0.492 10.236 11.346 -1.1752 1.7119 -1.6173 28866TIP3 H243173 0.553 10.109 11.291 -0.6407 -0.0439 2.6753 28867TIP3 OH243174 6.583 8.634 3.094 -0.0252 0.1978 0.3980 28867TIP3 H143175 6.630 8.656 3.174 1.3640 -0.0629 -0.3113 28867TIP3 H243176 6.597 8.708 3.035 -0.9993 0.3723 0.3635 28868TIP3 OH243177 3.334 8.900 2.801 -0.0567 -0.7443 0.2476 28868TIP3 H143178 3.268 8.831 2.794 0.6294 -1.2729 -1.2402 28868TIP3 H243179 3.383 8.896 2.719 2.5006 -1.0417 1.6730 28869TIP3 OH243180 10.726 6.992 0.442 -0.0577 -0.4918 -0.3748 28869TIP3 H143181 10.630 6.988 0.442 -0.2286 1.0421 -2.7779 28869TIP3 H243182 10.752 6.944 0.363 1.0464 0.0963 -0.3943 28870TIP3 OH243183 11.380 5.116 2.218 0.1355 -0.4362 -0.2069 28870TIP3 H143184 11.369 5.106 2.123 -0.1204 2.0593 -0.5219 28870TIP3 H243185 11.293 5.097 2.254 -0.9121 2.3803 -0.9560 28871TIP3 OH243186 4.092 1.703 3.580 0.1309 -1.0762 -0.3972 28871TIP3 H143187 4.089 1.799 3.577 -1.9221 -1.0699 0.2735 28871TIP3 H243188 4.184 1.683 3.593 1.1336 0.6466 -3.6359 28872TIP3 OH243189 1.842 11.645 3.089 0.0714 -0.1540 -0.5017 28872TIP3 H143190 1.755 11.684 3.095 -0.3857 -0.6661 -2.7138 28872TIP3 H243191 1.825 11.555 3.058 1.3290 -0.6634 0.2276 28873TIP3 OH243192 2.969 5.039 11.939 0.1954 -0.2713 0.0281 28873TIP3 H143193 2.882 5.003 11.922 0.4708 -1.7313 1.4602 28873TIP3 H243194 3.026 4.993 11.877 -0.2033 1.7547 -1.9475 28874TIP3 OH243195 1.376 2.699 10.605 0.0561 -0.1058 -0.1847 28874TIP3 H143196 1.445 2.637 10.629 0.0439 0.0101 0.1535 28874TIP3 H243197 1.388 2.773 10.665 -0.8758 -0.4415 0.4402 28875TIP3 OH243198 2.349 4.502 11.743 0.3363 1.1469 0.2191 28875TIP3 H143199 2.388 4.415 11.740 0.2276 1.1234 -1.5863 28875TIP3 H243200 2.255 4.486 11.734 0.3221 1.4538 -0.1828 28876TIP3 OH243201 1.386 1.065 10.325 0.0594 -0.2990 0.4079 28876TIP3 H143202 1.384 1.046 10.419 -1.0300 2.8319 1.1437 28876TIP3 H243203 1.447 1.139 10.317 -1.8884 1.2771 -0.8874 28877TIP3 OH243204 8.876 2.791 11.740 0.3584 0.1165 -0.0124 28877TIP3 H143205 8.927 2.863 11.778 -0.1824 0.0784 0.7906 28877TIP3 H243206 8.795 2.832 11.711 0.9343 0.2420 -1.6035 28878TIP3 OH243207 4.847 8.390 9.656 0.7081 0.2462 -0.2351 28878TIP3 H143208 4.802 8.307 9.638 1.3016 -0.6238 1.9731 28878TIP3 H243209 4.917 8.393 9.592 -0.5292 0.0728 -1.6609 28879TIP3 OH243210 5.027 9.269 1.706 0.5794 0.7924 0.6912 28879TIP3 H143211 5.042 9.363 1.716 0.0914 0.7358 2.2793 28879TIP3 H243212 5.111 9.233 1.681 0.5559 1.7599 -0.8940 28880TIP3 OH243213 2.658 9.215 12.522 -0.1299 -0.0697 0.2887 28880TIP3 H143214 2.598 9.144 12.498 -0.2677 0.1977 -0.1730 28880TIP3 H243215 2.745 9.174 12.521 -0.3613 -0.6412 1.7022 28881TIP3 OH243216 7.753 6.084 10.817 -0.0687 -0.3718 -0.6778 28881TIP3 H143217 7.806 6.031 10.877 -0.7987 0.0948 0.4254 28881TIP3 H243218 7.784 6.061 10.730 0.7207 -1.4184 -0.1404 28882TIP3 OH243219 3.593 10.571 9.809 0.3482 -0.5262 0.3865 28882TIP3 H143220 3.515 10.542 9.855 -0.3324 0.0914 -0.3363 28882TIP3 H243221 3.660 10.577 9.876 0.2306 -2.6083 0.7637 28883TIP3 OH243222 4.839 8.442 11.898 -0.2992 0.5142 -0.2357 28883TIP3 H143223 4.755 8.397 11.894 0.1066 -0.1924 -1.2376 28883TIP3 H243224 4.822 8.523 11.946 -0.9477 -0.9563 2.1478 28884TIP3 OH243225 10.704 9.138 8.566 0.4464 0.0685 -0.0795 28884TIP3 H143226 10.762 9.101 8.499 -1.3290 -2.1668 -0.4895 28884TIP3 H243227 10.676 9.222 8.530 0.1065 -0.7626 -1.8481 28885TIP3 OH243228 2.796 9.356 2.344 0.3258 0.3622 -0.1673 28885TIP3 H143229 2.821 9.278 2.394 -0.8295 -0.8880 -1.4357 28885TIP3 H243230 2.714 9.385 2.384 0.1808 0.2522 -0.3795 28886TIP3 OH243231 0.146 4.805 12.962 -0.3912 0.1592 -0.2102 28886TIP3 H143232 0.197 4.731 12.930 -3.4257 -2.0705 -0.2646 28886TIP3 H243233 0.101 4.839 12.885 -1.8333 -0.3256 0.3939 28887TIP3 OH243234 8.660 2.142 1.703 -0.0318 0.0748 -0.2583 28887TIP3 H143235 8.616 2.090 1.635 0.8338 1.1527 -1.6945 28887TIP3 H243236 8.627 2.106 1.786 -0.8018 -1.5608 -1.2240 28888TIP3 OH243237 7.827 9.300 3.087 0.4468 -0.3143 -0.3939 28888TIP3 H143238 7.739 9.338 3.084 0.3071 -0.3701 1.7697 28888TIP3 H243239 7.860 9.320 3.174 1.0016 -3.6734 0.3247 28889TIP3 OH243240 5.286 5.090 9.923 0.1699 0.2572 0.1520 28889TIP3 H143241 5.191 5.094 9.916 0.1563 1.2163 0.6262 28889TIP3 H243242 5.309 5.000 9.902 -0.9065 -0.1789 0.7922 28890TIP3 OH243243 11.152 9.445 11.763 0.1461 -0.3940 -0.1885 28890TIP3 H143244 11.244 9.451 11.790 -0.4655 1.0612 1.7698 28890TIP3 H243245 11.155 9.405 11.676 2.4467 -2.9253 0.9261 28891TIP3 OH243246 4.950 3.506 3.131 -0.4561 0.4245 0.5361 28891TIP3 H143247 4.909 3.420 3.134 -1.8723 1.0908 1.7726 28891TIP3 H243248 4.881 3.564 3.100 0.3067 1.2052 0.2759 28892TIP3 OH243249 8.028 7.660 2.842 0.3665 -0.1454 -0.6845 28892TIP3 H143250 8.069 7.736 2.884 0.1091 0.1147 -0.8939 28892TIP3 H243251 8.070 7.584 2.881 0.4896 0.1059 -0.3303 28893TIP3 OH243252 7.231 10.299 10.858 -0.1477 0.0592 0.2052 28893TIP3 H143253 7.250 10.238 10.786 -0.1786 0.2006 0.0764 28893TIP3 H243254 7.194 10.244 10.927 1.2621 -0.3364 0.6902 28894TIP3 OH243255 10.468 3.624 2.542 0.0442 -0.3695 0.6476 28894TIP3 H143256 10.455 3.532 2.520 0.0634 -0.3277 0.4599 28894TIP3 H243257 10.500 3.664 2.461 -0.3037 -0.1244 0.6294 28895TIP3 OH243258 8.178 6.738 3.191 -0.2098 -0.1706 -0.1056 28895TIP3 H143259 8.120 6.751 3.117 -1.0596 1.2411 0.7618 28895TIP3 H243260 8.266 6.757 3.156 -0.2679 -1.9252 -1.3187 28896TIP3 OH243261 1.045 6.810 1.992 -0.5622 -0.6677 -0.1223 28896TIP3 H143262 1.104 6.757 1.937 1.2747 -0.4704 1.5487 28896TIP3 H243263 1.065 6.900 1.969 -0.4948 -0.6090 0.1592 28897TIP3 OH243264 8.949 3.612 12.285 -0.6111 0.2949 0.1723 28897TIP3 H143265 8.856 3.599 12.302 -1.1249 0.0003 -2.4196 28897TIP3 H243266 8.994 3.565 12.355 -2.4228 -3.2582 -0.8467 28898TIP3 OH243267 11.619 8.173 1.306 -0.5050 0.1865 -0.2946 28898TIP3 H143268 11.627 8.246 1.367 0.0063 0.5736 -0.8216 28898TIP3 H243269 11.542 8.193 1.254 -0.8424 -0.0592 0.1025 28899TIP3 OH243270 7.059 9.433 9.177 0.8418 0.0504 0.5488 28899TIP3 H143271 6.996 9.464 9.112 1.3886 1.1009 0.4984 28899TIP3 H243272 7.022 9.351 9.209 -0.4458 0.5367 0.3638 28900TIP3 OH243273 2.168 3.495 3.242 -0.3034 0.4822 -0.5173 28900TIP3 H143274 2.153 3.446 3.322 -0.0163 3.1300 1.2585 28900TIP3 H243275 2.089 3.480 3.189 -1.6162 0.6541 1.3188 28901TIP3 OH243276 11.330 0.038 0.913 0.4408 0.1576 -0.2408 28901TIP3 H143277 11.316 0.012 0.822 0.9769 0.3912 -0.3941 28901TIP3 H243278 11.425 0.050 0.920 0.3518 0.6166 0.2171 28902TIP3 OH243279 8.244 6.831 9.589 -0.1408 -0.3238 -0.2081 28902TIP3 H143280 8.216 6.803 9.676 -1.5774 0.5438 -0.3596 28902TIP3 H243281 8.338 6.844 9.597 -0.6133 2.6073 2.0533 28903TIP3 OH243282 3.206 3.439 4.411 0.6874 0.0636 0.3106 28903TIP3 H143283 3.136 3.503 4.395 0.5874 -0.2506 -0.6016 28903TIP3 H243284 3.160 3.357 4.429 0.8055 0.3870 2.2263 28904TIP3 OH243285 0.783 0.934 1.231 0.1073 -0.4045 -0.2800 28904TIP3 H143286 0.764 1.026 1.250 -0.8239 -0.6402 -0.0349 28904TIP3 H243287 0.842 0.937 1.156 0.0561 0.3919 -0.2950 28905TIP3 OH243288 4.096 8.340 10.054 -0.6992 0.1567 -0.3384 28905TIP3 H143289 4.040 8.411 10.085 -0.1838 -0.1121 1.2683 28905TIP3 H243290 4.161 8.383 9.999 0.6910 1.2419 2.0003 28906TIP3 OH243291 5.084 7.914 4.857 0.5700 0.0645 -0.2745 28906TIP3 H143292 5.050 7.890 4.770 -0.6282 -0.7636 0.3787 28906TIP3 H243293 5.043 7.998 4.876 0.6215 0.1177 -0.3955 28907TIP3 OH243294 9.327 11.362 9.012 0.5012 0.3656 -0.3111 28907TIP3 H143295 9.312 11.456 9.009 1.0723 0.5033 0.8012 28907TIP3 H243296 9.248 11.326 9.052 0.9541 0.5511 0.7694 28908TIP3 OH243297 7.266 3.245 9.723 0.5483 -0.6295 0.2580 28908TIP3 H143298 7.209 3.247 9.646 -1.2723 -0.9785 1.5470 28908TIP3 H243299 7.292 3.336 9.735 1.4025 -0.6505 -1.1098 28909TIP3 OH243300 10.268 3.004 1.794 0.4088 0.0946 -0.2416 28909TIP3 H143301 10.197 3.068 1.797 -0.9162 -1.3453 0.5122 28909TIP3 H243302 10.347 3.057 1.787 -0.6018 1.8327 0.6907 28910TIP3 OH243303 0.787 11.650 4.456 0.0966 -0.3178 -0.7890 28910TIP3 H143304 0.879 11.658 4.435 0.4029 -3.5665 -1.2143 28910TIP3 H243305 0.756 11.740 4.467 3.6610 0.8603 1.1215 28911TIP3 OH243306 11.046 10.489 11.577 0.6601 0.0446 0.0015 28911TIP3 H143307 11.093 10.517 11.656 -2.5245 -2.2801 3.0256 28911TIP3 H243308 10.983 10.559 11.561 1.0819 0.3609 -0.2946 28912TIP3 OH243309 1.444 10.825 12.700 -0.6163 -0.6875 -0.0583 28912TIP3 H143310 1.398 10.870 12.629 -1.4794 -0.4373 0.6443 28912TIP3 H243311 1.458 10.892 12.766 -2.6831 -1.5527 1.3743 28913TIP3 OH243312 6.406 1.433 0.671 0.1787 -0.4470 -1.0758 28913TIP3 H143313 6.353 1.355 0.689 0.3695 -0.3880 -0.2141 28913TIP3 H243314 6.495 1.406 0.693 0.1918 0.1284 -0.3907 28914TIP3 OH243315 6.153 4.442 10.104 0.1078 -0.6567 -0.0927 28914TIP3 H143316 6.094 4.448 10.029 -2.0901 0.1201 1.5791 28914TIP3 H243317 6.228 4.497 10.081 -0.0604 -1.1961 -2.0596 28915TIP3 OH243318 6.820 0.632 3.226 0.5334 -0.5690 0.5068 28915TIP3 H143319 6.873 0.700 3.266 -0.6249 -0.1096 1.2948 28915TIP3 H243320 6.757 0.607 3.293 1.0248 -2.5579 0.3030 28916TIP3 OH243321 11.580 0.247 10.858 -0.4827 -0.1461 0.1081 28916TIP3 H143322 11.622 0.204 10.932 -0.0459 1.3436 0.7582 28916TIP3 H243323 11.629 0.329 10.846 0.1953 -0.8394 -2.5513 28917TIP3 OH243324 2.464 6.900 9.556 -0.0109 -0.2236 -0.5576 28917TIP3 H143325 2.456 6.920 9.649 2.5158 -0.3601 -0.2369 28917TIP3 H243326 2.444 6.983 9.512 0.5821 0.3664 0.2388 28918TIP3 OH243327 4.049 4.188 4.191 -0.1154 -0.1367 -0.1513 28918TIP3 H143328 4.040 4.255 4.123 -0.4170 -0.0016 0.0182 28918TIP3 H243329 3.996 4.114 4.159 -0.6442 0.1061 0.1592 28919TIP3 OH243330 9.379 5.572 12.775 -0.1323 0.4916 -0.0885 28919TIP3 H143331 9.305 5.606 12.724 0.3599 -0.4924 -1.4906 28919TIP3 H243332 9.420 5.507 12.719 0.3609 -0.7477 1.6210 28920TIP3 OH243333 11.603 3.662 12.717 -0.1235 -0.0077 -0.3677 28920TIP3 H143334 11.570 3.621 12.636 -0.4297 0.0797 -0.2887 28920TIP3 H243335 11.698 3.660 12.708 -0.0904 -1.5416 0.0164 28921TIP3 OH243336 7.558 11.722 1.118 0.2671 -0.1034 -0.2539 28921TIP3 H143337 7.548 11.627 1.111 0.6872 -0.2223 0.5531 28921TIP3 H243338 7.475 11.752 1.154 0.2446 -0.2063 -0.2180 28922TIP3 OH243339 9.240 0.085 10.844 0.2000 -0.1641 -0.2787 28922TIP3 H143340 9.185 0.016 10.809 2.2956 -1.3779 -1.3927 28922TIP3 H243341 9.225 0.159 10.784 1.3751 -1.2039 -1.9497 28923TIP3 OH243342 9.374 0.308 9.080 0.2924 0.0966 -0.5095 28923TIP3 H143343 9.437 0.319 9.151 0.2380 -0.6943 -0.3291 28923TIP3 H243344 9.372 0.393 9.037 0.1497 0.6700 0.5805 28924TIP3 OH243345 1.452 1.510 1.619 -0.4884 -0.2029 0.0255 28924TIP3 H143346 1.441 1.595 1.576 2.4030 0.4548 0.3733 28924TIP3 H243347 1.519 1.465 1.567 -1.9529 -2.3483 -0.1533 28925TIP3 OH243348 10.862 8.353 9.010 -0.7982 0.3506 0.2624 28925TIP3 H143349 10.852 8.274 9.064 -1.9904 0.0788 -0.3086 28925TIP3 H243350 10.894 8.320 8.926 1.1969 0.7878 0.7959 28926TIP3 OH243351 3.581 2.886 10.930 0.0486 0.5227 -0.2184 28926TIP3 H143352 3.603 2.848 10.845 1.0314 -0.6581 0.5164 28926TIP3 H243353 3.610 2.977 10.924 0.7798 0.2537 -0.9171 28927TIP3 OH243354 5.330 5.907 5.501 0.1256 0.6404 0.2231 28927TIP3 H143355 5.425 5.905 5.516 0.4237 0.3483 -1.5021 28927TIP3 H243356 5.315 5.842 5.432 -1.3799 0.5000 0.6494 28928TIP3 OH243357 4.747 8.345 4.935 -0.1695 0.2600 0.0730 28928TIP3 H143358 4.736 8.346 5.030 -0.1841 0.9062 0.0681 28928TIP3 H243359 4.831 8.387 4.919 -1.2379 2.3845 -0.3108 28929TIP3 OH243360 11.353 1.154 10.257 -0.2354 -0.3110 -0.4131 28929TIP3 H143361 11.340 1.151 10.352 -0.4520 0.6763 -0.4063 28929TIP3 H243362 11.441 1.189 10.245 0.0369 -1.0169 -0.5824 28930TIP3 OH243363 1.421 8.481 11.790 -0.7399 0.0966 -0.2644 28930TIP3 H143364 1.471 8.524 11.720 -0.0279 -0.0379 0.1593 28930TIP3 H243365 1.357 8.547 11.817 2.2421 2.1209 2.4554 28931TIP3 OH243366 0.037 5.485 8.468 0.4422 -0.0682 0.1090 28931TIP3 H143367 -0.010 5.431 8.404 -0.5829 1.0130 -0.0829 28931TIP3 H243368 0.099 5.536 8.416 0.1282 0.2662 0.0565 28932TIP3 OH243369 2.509 7.219 2.653 -0.4129 0.3217 0.0956 28932TIP3 H143370 2.583 7.264 2.694 0.2244 -0.3971 -0.2272 28932TIP3 H243371 2.475 7.161 2.721 0.9128 -1.1874 -0.4630 28933TIP3 OH243372 11.092 10.913 11.371 0.1508 -0.1349 -0.3345 28933TIP3 H143373 11.102 10.958 11.287 -0.3178 -1.0347 -0.8881 28933TIP3 H243374 11.043 10.975 11.425 -0.0890 0.2083 -0.9304 28934TIP3 OH243375 7.543 0.800 10.049 -0.7311 -0.4958 0.6954 28934TIP3 H143376 7.528 0.844 10.132 0.5710 -0.6207 1.0162 28934TIP3 H243377 7.458 0.803 10.005 -1.7781 -1.5644 2.5440 28935TIP3 OH243378 0.089 3.637 1.312 -0.1777 -0.4877 -0.7067 28935TIP3 H143379 0.149 3.565 1.294 -0.5370 -0.8907 -0.3012 28935TIP3 H243380 0.144 3.705 1.350 0.2752 -0.2962 -1.6625 28936TIP3 OH243381 6.012 10.174 10.868 0.1453 0.3011 -0.5047 28936TIP3 H143382 6.020 10.080 10.856 -2.0198 0.0295 -0.2359 28936TIP3 H243383 5.938 10.200 10.814 0.0765 1.6786 0.1836 28937TIP3 OH243384 11.317 6.149 9.180 0.0273 0.2095 -0.3583 28937TIP3 H143385 11.303 6.213 9.250 0.1457 -0.8984 0.7108 28937TIP3 H243386 11.343 6.069 9.225 -0.9284 -0.8446 -1.6085 28938TIP3 OH243387 5.947 1.115 3.699 -0.2710 -0.2131 -0.8155 28938TIP3 H143388 5.876 1.134 3.761 0.7278 1.1375 -0.0214 28938TIP3 H243389 5.972 1.025 3.719 1.4113 0.7754 2.3572 28939TIP3 OH243390 4.763 7.931 12.602 0.0311 0.2667 -0.0429 28939TIP3 H143391 4.835 7.880 12.566 -1.1429 -0.9860 -0.7404 28939TIP3 H243392 4.706 7.948 12.527 -0.8745 0.3878 0.6517 28940TIP3 OH243393 6.170 2.261 10.113 -0.0202 -0.4374 -0.6030 28940TIP3 H143394 6.076 2.273 10.126 0.3737 2.1962 0.3898 28940TIP3 H243395 6.208 2.278 10.199 1.5574 2.1124 -1.6831 28941TIP3 OH243396 2.634 6.725 9.435 -0.3362 0.0217 0.7859 28941TIP3 H143397 2.606 6.770 9.355 -0.5170 1.0366 1.3913 28941TIP3 H243398 2.592 6.774 9.505 0.6681 -0.1904 1.5624 28942TIP3 OH243399 11.168 7.711 9.683 0.1233 0.5065 -0.4323 28942TIP3 H143400 11.174 7.786 9.624 1.1030 0.4079 -0.4688 28942TIP3 H243401 11.258 7.694 9.711 -0.0087 -0.9867 -0.8264 28943TIP3 OH243402 7.372 9.218 11.384 -0.0248 -0.1543 0.2181 28943TIP3 H143403 7.308 9.161 11.427 0.4961 -0.7128 0.2598 28943TIP3 H243404 7.372 9.190 11.293 1.2999 -1.2371 0.5224 28944TIP3 OH243405 2.421 0.739 12.080 -0.3868 0.2041 0.2376 28944TIP3 H143406 2.497 0.685 12.057 0.4818 2.0020 -1.4051 28944TIP3 H243407 2.456 0.808 12.135 -0.8772 0.8394 -0.2297 28945TIP3 OH243408 7.339 6.389 0.725 -0.0361 0.1092 0.3413 28945TIP3 H143409 7.364 6.328 0.795 2.3684 -0.0639 -0.5805 28945TIP3 H243410 7.361 6.475 0.760 -1.1859 0.2733 0.7141 28946TIP3 OH243411 8.963 8.074 0.449 0.4259 0.1440 -0.2797 28946TIP3 H143412 8.901 8.003 0.432 -1.3595 1.1575 1.4914 28946TIP3 H243413 8.907 8.148 0.473 2.3021 1.5741 -0.1432 28947TIP3 OH243414 6.331 7.094 12.100 -0.5196 -0.2590 -0.0337 28947TIP3 H143415 6.401 7.084 12.035 -2.1459 0.9444 -2.0548 28947TIP3 H243416 6.377 7.120 12.180 1.4873 -1.2736 -0.7833 28948TIP3 OH243417 1.571 8.296 0.251 0.2245 -0.5837 0.0206 28948TIP3 H143418 1.495 8.349 0.277 -0.3425 -1.6295 0.5425 28948TIP3 H243419 1.536 8.235 0.186 0.4209 -1.5953 0.8363 28949TIP3 OH243420 1.931 5.010 0.995 -0.3078 0.1203 -0.6965 28949TIP3 H143421 1.895 5.000 0.906 -0.8147 -1.9360 -0.3066 28949TIP3 H243422 1.889 4.940 1.046 -0.6317 1.7187 1.3865 28950TIP3 OH243423 4.087 2.431 0.872 -1.0095 0.2406 0.3337 28950TIP3 H143424 4.106 2.358 0.812 -0.5795 1.5756 -1.2300 28950TIP3 H243425 4.001 2.463 0.845 -1.4730 -0.0433 1.4151 28951TIP3 OH243426 6.087 3.343 10.778 0.2341 -0.3164 0.5200 28951TIP3 H143427 6.047 3.330 10.864 -2.1929 1.6459 -0.1735 28951TIP3 H243428 6.027 3.301 10.717 1.0091 -0.2040 -0.3381 28952TIP3 OH243429 1.368 2.950 2.121 0.3818 -0.8126 -0.0114 28952TIP3 H143430 1.345 2.871 2.072 1.3960 -0.5239 -1.0103 28952TIP3 H243431 1.354 2.926 2.212 0.1804 -1.9794 -0.3244 28953TIP3 OH243432 9.802 11.706 2.259 -0.4577 -0.7651 0.0480 28953TIP3 H143433 9.883 11.744 2.225 -1.1399 -1.2554 -2.3007 28953TIP3 H243434 9.765 11.774 2.315 0.1672 0.6116 -1.1481 28954TIP3 OH243435 2.776 8.458 12.958 -0.1247 -0.4561 -0.3277 28954TIP3 H143436 2.744 8.370 12.981 0.0974 -0.6021 -0.5745 28954TIP3 H243437 2.870 8.446 12.944 -0.2510 -0.3687 -1.2933 28955TIP3 OH243438 10.426 6.377 2.025 0.0982 -0.8588 0.5475 28955TIP3 H143439 10.398 6.330 1.947 0.5408 -0.1103 -0.0689 28955TIP3 H243440 10.347 6.423 2.055 0.4665 0.7116 -0.8040 28956TIP3 OH243441 4.051 5.320 11.383 0.0972 -0.3057 -0.1997 28956TIP3 H143442 3.999 5.239 11.383 2.1905 -1.7474 -0.4306 28956TIP3 H243443 4.072 5.335 11.475 -1.6282 0.9698 0.0392 28957TIP3 OH243444 2.759 1.767 4.496 -0.4097 1.0332 0.5280 28957TIP3 H143445 2.775 1.805 4.582 0.4294 1.8279 0.0390 28957TIP3 H243446 2.664 1.769 4.486 -0.6664 -0.6177 2.1086 28958TIP3 OH243447 4.116 7.237 4.742 -0.2001 0.0785 -0.0908 28958TIP3 H143448 4.206 7.267 4.740 1.0350 -2.8968 2.4632 28958TIP3 H243449 4.068 7.307 4.788 1.0239 1.1682 -0.4196 28959TIP3 OH243450 7.533 10.016 12.617 -0.4716 0.3907 -0.0067 28959TIP3 H143451 7.481 9.947 12.659 -2.8330 2.5753 0.9053 28959TIP3 H243452 7.470 10.069 12.570 1.0314 2.6482 0.3402 28960TIP3 OH243453 5.581 10.099 4.224 0.6397 0.2390 0.1744 28960TIP3 H143454 5.642 10.074 4.155 0.5867 -0.2540 0.3042 28960TIP3 H243455 5.555 10.016 4.265 -2.7485 0.0296 -2.0402 28961TIP3 OH243456 3.397 7.046 9.906 -0.1498 0.2559 0.0439 28961TIP3 H143457 3.483 7.084 9.922 0.0446 -0.2887 0.3050 28961TIP3 H243458 3.416 6.958 9.873 -0.6099 -0.0601 0.6062 28962TIP3 OH243459 5.471 8.991 9.003 0.0932 0.3685 0.5611 28962TIP3 H143460 5.453 9.082 8.977 -0.3983 0.0751 -0.1675 28962TIP3 H243461 5.526 8.957 8.932 0.6421 0.2219 1.0508 28963TIP3 OH243462 11.454 6.167 10.071 -0.2953 0.3593 0.0655 28963TIP3 H143463 11.532 6.182 10.124 2.0204 0.3267 -3.0670 28963TIP3 H243464 11.436 6.252 10.031 0.0597 -0.3216 -1.6015 28964TIP3 OH243465 0.117 10.840 0.960 -0.5311 0.4006 -0.0573 28964TIP3 H143466 0.211 10.858 0.958 -0.5806 1.0828 1.9103 28964TIP3 H243467 0.076 10.926 0.964 -1.2201 0.0803 -0.0897 28965TIP3 OH243468 7.663 9.402 4.279 0.4714 0.3920 -0.2638 28965TIP3 H143469 7.613 9.387 4.359 0.7521 0.9763 0.0277 28965TIP3 H243470 7.733 9.337 4.282 0.2625 0.1683 -0.2211 28966TIP3 OH243471 3.726 8.022 0.458 0.5805 0.1208 -0.5549 28966TIP3 H143472 3.792 7.954 0.445 -0.3502 -0.2696 -5.2405 28966TIP3 H243473 3.644 7.980 0.433 -0.8317 1.7349 1.1035 28967TIP3 OH243474 8.381 5.159 2.239 0.2094 -0.1770 -0.1462 28967TIP3 H143475 8.388 5.238 2.292 -0.3486 -0.2855 0.1032 28967TIP3 H243476 8.294 5.124 2.260 0.0423 -0.3093 -1.0122 28968TIP3 OH243477 9.336 11.691 9.437 0.0710 -0.1982 0.0999 28968TIP3 H143478 9.252 11.680 9.391 0.2903 -0.8858 -0.1521 28968TIP3 H243479 9.389 11.617 9.407 1.4538 1.2543 -1.2363 28969TIP3 OH243480 2.864 7.204 4.107 -0.3464 0.0306 -0.2540 28969TIP3 H143481 2.939 7.262 4.119 -0.3664 -0.1565 0.8997 28969TIP3 H243482 2.788 7.262 4.119 -0.3693 -0.1052 0.2794 28970TIP3 OH243483 6.366 8.875 10.410 0.0829 0.1512 0.4917 28970TIP3 H143484 6.315 8.940 10.458 -0.3286 0.1532 0.0554 28970TIP3 H243485 6.363 8.797 10.466 -0.3584 0.1656 0.4850 28971TIP3 OH243486 4.261 0.655 4.306 -0.3035 -0.1423 -0.1189 28971TIP3 H143487 4.278 0.679 4.397 0.4380 -1.1926 0.0475 28971TIP3 H243488 4.179 0.606 4.309 -1.1715 1.2698 -0.2803 28972TIP3 OH243489 2.319 10.933 4.404 0.5392 1.5589 -0.0383 28972TIP3 H143490 2.271 10.901 4.480 -0.1281 -0.3346 -1.1702 28972TIP3 H243491 2.410 10.937 4.433 0.4726 -0.3122 0.5557 28973TIP3 OH243492 5.476 10.750 9.285 0.0280 -0.0675 -0.5004 28973TIP3 H143493 5.442 10.716 9.367 0.9262 0.2070 -0.0099 28973TIP3 H243494 5.566 10.774 9.303 -0.5801 2.8348 -0.7339 28974TIP3 OH243495 11.635 9.791 12.420 -0.5743 -0.3364 -0.6424 28974TIP3 H143496 11.590 9.835 12.349 0.7923 -1.1031 -2.0369 28974TIP3 H243497 11.565 9.757 12.476 -1.6592 0.8552 -1.2173 28975TIP3 OH243498 1.371 3.827 1.065 0.7338 -0.3088 -0.0349 28975TIP3 H143499 1.320 3.795 1.139 0.6369 1.3303 0.6445 28975TIP3 H243500 1.333 3.912 1.044 3.5347 1.3058 0.9227 28976TIP3 OH243501 7.952 9.599 4.095 0.2888 0.3147 -0.3880 28976TIP3 H143502 7.957 9.695 4.092 1.8601 0.2546 -0.2261 28976TIP3 H243503 8.043 9.570 4.094 -0.0651 -1.1105 1.6309 28977TIP3 OH243504 5.089 5.693 1.537 0.1840 -0.2761 -0.2566 28977TIP3 H143505 5.004 5.736 1.524 0.6756 0.0686 -3.1153 28977TIP3 H243506 5.071 5.621 1.597 -1.9216 0.3827 -0.0103 28978TIP3 OH243507 9.930 5.275 11.003 0.2779 -0.1704 0.1395 28978TIP3 H143508 9.970 5.334 10.940 -1.1728 1.3026 0.5265 28978TIP3 H243509 9.881 5.212 10.949 1.0795 -0.4650 -0.2495 28979TIP3 OH243510 7.828 5.645 10.373 -0.1038 0.1922 -0.0774 28979TIP3 H143511 7.918 5.674 10.383 -0.0640 -0.6424 3.0509 28979TIP3 H243512 7.783 5.679 10.450 -1.5058 -2.6758 0.5135 28980TIP3 OH243513 4.405 4.857 12.386 -0.1498 -0.5548 0.1677 28980TIP3 H143514 4.352 4.782 12.357 -0.5692 -0.0708 -0.3392 28980TIP3 H243515 4.411 4.913 12.309 1.3563 -0.7223 0.1229 28981TIP3 OH243516 2.308 6.614 3.271 -0.0536 0.3659 0.5850 28981TIP3 H143517 2.321 6.566 3.352 2.3746 0.8352 0.5295 28981TIP3 H243518 2.215 6.601 3.250 -0.1846 -1.6930 2.1732 28982TIP3 OH243519 5.148 11.287 3.709 0.2912 0.0607 -0.1249 28982TIP3 H143520 5.163 11.358 3.772 -1.1785 0.1514 0.1699 28982TIP3 H243521 5.126 11.332 3.627 -2.3314 0.0326 0.4816 28983TIP3 OH243522 3.503 7.253 0.069 0.7039 0.4297 -0.6326 28983TIP3 H143523 3.423 7.229 0.116 0.2656 -1.8795 -2.3632 28983TIP3 H243524 3.574 7.216 0.121 0.4609 0.5029 -0.2500 28984TIP3 OH243525 9.933 0.957 4.399 -0.6037 -0.1447 0.4843 28984TIP3 H143526 9.927 0.866 4.426 1.0974 -0.1995 0.8159 28984TIP3 H243527 9.965 1.003 4.477 0.5500 0.3658 -0.2559 28985TIP3 OH243528 8.130 9.987 9.275 0.0193 0.2864 0.4518 28985TIP3 H143529 8.216 9.982 9.317 -0.2705 1.2177 1.1754 28985TIP3 H243530 8.079 9.918 9.318 1.0093 -1.8324 -1.5381 28986TIP3 OH243531 8.105 5.333 9.980 0.7751 -0.0789 0.1078 28986TIP3 H143532 8.085 5.413 9.930 0.8534 -0.4314 -0.4983 28986TIP3 H243533 8.098 5.360 10.072 -0.9346 0.2090 -0.0689 28987TIP3 OH243534 2.096 7.781 2.842 0.3467 -0.3087 0.5132 28987TIP3 H143535 2.053 7.854 2.886 -1.5274 -0.3741 -1.0949 28987TIP3 H243536 2.188 7.789 2.868 -0.0827 1.6759 1.6352 28988TIP3 OH243537 7.595 7.360 4.768 -0.4054 0.1832 0.1179 28988TIP3 H143538 7.525 7.301 4.741 -0.7055 0.9458 -0.8259 28988TIP3 H243539 7.665 7.302 4.800 0.0271 -0.8141 -2.4167 28989TIP3 OH243540 8.560 7.162 1.360 -0.1855 0.3142 -0.3347 28989TIP3 H143541 8.576 7.080 1.314 1.0057 0.5344 -0.3626 28989TIP3 H243542 8.644 7.182 1.402 -0.9728 0.5845 1.1841 28990TIP3 OH243543 0.656 4.298 2.698 0.4100 -0.6608 0.0109 28990TIP3 H143544 0.612 4.242 2.635 -0.5888 0.8282 -0.6734 28990TIP3 H243545 0.585 4.349 2.738 1.3323 0.5554 0.1456 28991TIP3 OH243546 4.705 5.418 11.025 0.2613 -0.1070 -0.0508 28991TIP3 H143547 4.706 5.423 11.121 -2.2750 -0.6146 0.0853 28991TIP3 H243548 4.707 5.509 10.996 -1.3946 0.1833 0.6305 28992TIP3 OH243549 8.416 7.161 2.480 -0.2100 -0.0546 -0.3752 28992TIP3 H143550 8.336 7.158 2.428 0.1826 2.1204 -1.1591 28992TIP3 H243551 8.390 7.204 2.561 0.6593 3.3037 -1.7419 28993TIP3 OH243552 3.988 4.982 11.152 0.0888 -0.0542 0.1451 28993TIP3 H143553 3.916 5.042 11.175 1.0668 0.6195 1.5982 28993TIP3 H243554 4.054 5.039 11.112 0.6719 -0.3109 0.7410 28994TIP3 OH243555 4.194 6.646 11.864 -0.0763 -0.6045 -1.0064 28994TIP3 H143556 4.260 6.693 11.916 -0.3385 -0.6682 -0.6149 28994TIP3 H243557 4.203 6.554 11.891 -0.4210 -0.5931 -0.8415 28995TIP3 OH243558 4.019 3.756 10.469 0.1069 -0.0738 -0.1905 28995TIP3 H143559 4.056 3.746 10.557 0.8157 1.3409 -0.3110 28995TIP3 H243560 4.042 3.674 10.425 0.0767 -0.6443 0.8128 28996TIP3 OH243561 1.145 0.628 9.229 0.5358 -0.3297 0.1168 28996TIP3 H143562 1.216 0.691 9.244 1.0177 -0.3756 -1.7634 28996TIP3 H243563 1.075 0.657 9.288 0.8936 1.7385 -0.3883 28997TIP3 OH243564 1.451 0.026 4.774 -0.1547 0.0023 -0.1680 28997TIP3 H143565 1.366 0.069 4.785 -0.3752 -0.5636 0.4199 28997TIP3 H243566 1.514 0.091 4.806 -0.1799 1.1201 -2.2385 28998TIP3 OH243567 2.061 2.957 0.172 -0.5965 0.2455 -0.4336 28998TIP3 H143568 2.021 2.976 0.257 0.3736 -1.1048 0.3926 28998TIP3 H243569 2.011 2.883 0.138 -0.8926 0.6936 -0.9767 28999TIP3 OH243570 1.874 9.515 11.972 0.4312 -0.5872 -0.0827 28999TIP3 H143571 1.877 9.553 12.060 -1.2750 0.3742 -0.3888 28999TIP3 H243572 1.783 9.525 11.945 1.1554 0.3097 -2.4649 29000TIP3 OH243573 10.454 6.473 12.966 0.1025 -0.5618 -1.0374 29000TIP3 H143574 10.501 6.539 12.915 1.3874 -2.1978 -2.0869 29000TIP3 H243575 10.366 6.509 12.976 1.1395 1.9838 -0.1966 29001TIP3 OH243576 5.411 9.991 8.953 -0.1073 0.0269 0.3828 29001TIP3 H143577 5.353 10.066 8.969 -0.8519 -0.4891 0.1645 29001TIP3 H243578 5.475 10.024 8.890 0.3890 0.8655 1.2936 29002TIP3 OH243579 11.442 7.778 12.819 0.2740 -0.1746 0.3358 29002TIP3 H143580 11.375 7.842 12.797 -0.6042 -1.2265 -0.1396 29002TIP3 H243581 11.423 7.752 12.909 -1.4603 -2.1919 -0.5341 29003TIP3 OH243582 0.248 9.430 12.639 -0.2823 -0.3972 -0.9380 29003TIP3 H143583 0.197 9.398 12.565 -0.1425 -1.2717 -0.6605 29003TIP3 H243584 0.304 9.357 12.663 -3.0447 -1.6353 2.5262 29004TIP3 OH243585 4.332 1.812 9.885 -0.8991 -0.0742 0.2814 29004TIP3 H143586 4.329 1.803 9.980 -2.6260 1.5893 0.4669 29004TIP3 H243587 4.298 1.901 9.869 3.2286 1.4099 -1.6806 29005TIP3 OH243588 10.766 4.265 2.043 -0.4026 0.6367 -0.2872 29005TIP3 H143589 10.767 4.172 2.018 0.2268 -0.0885 2.1153 29005TIP3 H243590 10.704 4.269 2.116 0.3931 1.8758 0.3651 29006TIP3 OH243591 10.029 8.100 1.389 -0.0275 -0.0973 -0.1810 29006TIP3 H143592 10.120 8.119 1.366 -0.3884 1.3521 -0.5480 29006TIP3 H243593 10.013 8.012 1.353 1.1927 -0.3429 -0.1737 29007TIP3 OH243594 3.952 6.053 9.529 -0.0056 0.0476 -0.0652 29007TIP3 H143595 3.966 6.133 9.477 -0.6769 0.1907 -0.0342 29007TIP3 H243596 3.924 6.085 9.614 -0.8870 -0.2369 -0.2466 29008TIP3 OH243597 6.500 6.172 3.414 -0.5208 0.2990 0.1648 29008TIP3 H143598 6.586 6.137 3.390 -0.8271 -0.8616 0.6916 29008TIP3 H243599 6.515 6.265 3.430 0.6908 0.0594 0.5061 29009TIP3 OH243600 10.795 7.208 8.627 0.6898 -0.0158 -0.4058 29009TIP3 H143601 10.845 7.261 8.689 0.2279 0.0205 -0.0572 29009TIP3 H243602 10.710 7.252 8.622 -0.6666 -2.0832 1.8881 29010TIP3 OH243603 9.929 2.836 4.189 0.7793 -0.6506 -0.4841 29010TIP3 H143604 9.906 2.895 4.118 0.1405 -1.2244 -0.7652 29010TIP3 H243605 10.024 2.843 4.196 0.7791 -0.1235 -0.9754 29011TIP3 OH243606 4.927 3.030 4.565 -0.3723 0.0781 0.1272 29011TIP3 H143607 4.994 3.096 4.581 -0.3552 0.3620 -1.0166 29011TIP3 H243608 4.969 2.947 4.589 0.2389 0.3015 -0.1605 29012TIP3 OH243609 4.066 5.886 11.712 0.6167 -0.2518 -0.0154 29012TIP3 H143610 3.986 5.856 11.755 1.4862 -0.0551 1.8478 29012TIP3 H243611 4.036 5.924 11.630 -1.0270 -1.5806 -0.0799 29013TIP3 OH243612 6.323 8.056 2.806 -0.2775 0.1632 -0.1685 29013TIP3 H143613 6.340 8.015 2.721 -2.3941 0.1134 -0.6271 29013TIP3 H243614 6.316 8.149 2.786 0.2561 0.2736 0.1444 29014TIP3 OH243615 2.774 7.234 9.432 0.6413 -0.4657 -0.0204 29014TIP3 H143616 2.827 7.262 9.508 -0.2612 1.0910 0.0671 29014TIP3 H243617 2.687 7.219 9.468 0.7354 -2.0460 -0.3568 29015TIP3 OH243618 1.490 2.644 0.460 -0.2704 0.4058 0.8473 29015TIP3 H143619 1.397 2.631 0.480 -0.2778 0.6730 1.0043 29015TIP3 H243620 1.522 2.557 0.438 -0.6872 0.4028 0.2332 29016TIP3 OH243621 5.404 8.048 2.043 -0.3559 0.5041 -0.3894 29016TIP3 H143622 5.339 7.980 2.027 0.4579 -0.2460 -0.5943 29016TIP3 H243623 5.429 8.037 2.135 -0.1463 0.4454 -0.4510 29017TIP3 OH243624 5.379 10.706 1.025 0.3499 0.0056 -0.4724 29017TIP3 H143625 5.443 10.750 1.081 -0.8776 0.9925 0.2048 29017TIP3 H243626 5.304 10.765 1.023 -0.3235 -0.8469 -1.7250 29018TIP3 OH243627 0.601 1.547 11.080 0.3654 0.1077 -0.2801 29018TIP3 H143628 0.642 1.565 11.165 0.5339 1.8315 -0.7083 29018TIP3 H243629 0.510 1.575 11.090 -0.1227 -1.4196 -0.1169 29019TIP3 OH243630 0.059 5.313 11.942 -0.6980 0.1278 -0.5051 29019TIP3 H143631 0.123 5.352 11.882 -2.5864 0.3848 -2.4444 29019TIP3 H243632 -0.023 5.357 11.922 -1.6718 -0.6561 1.4649 29020TIP3 OH243633 1.362 4.609 9.375 0.5226 0.5445 0.4922 29020TIP3 H143634 1.338 4.632 9.464 -1.8641 0.5159 -0.0970 29020TIP3 H243635 1.280 4.607 9.327 1.6310 -0.4629 -1.4939 29021TIP3 OH243636 11.647 10.303 11.924 -0.0557 0.1074 -0.4064 29021TIP3 H143637 11.722 10.353 11.957 0.4958 -0.1543 -1.2160 29021TIP3 H243638 11.646 10.322 11.830 -1.8367 1.1701 -0.2115 29022TIP3 OH243639 11.694 10.625 10.838 -0.1896 -0.3048 0.1359 29022TIP3 H143640 11.695 10.711 10.880 1.7231 -0.9281 1.5258 29022TIP3 H243641 11.639 10.637 10.761 -2.8850 1.2266 2.1182 29023TIP3 OH243642 5.941 10.045 4.204 0.6305 0.0934 -0.5838 29023TIP3 H143643 5.865 10.062 4.149 0.5405 0.8951 -0.2166 29023TIP3 H243644 5.913 10.067 4.292 1.7518 1.9458 -0.6315 29024TIP3 OH243645 6.975 9.443 10.322 -0.0559 0.0021 0.3811 29024TIP3 H143646 6.901 9.394 10.357 0.4325 -1.2499 -0.2767 29024TIP3 H243647 6.944 9.533 10.318 -0.3436 0.1406 3.3866 29025TIP3 OH243648 5.218 10.590 2.505 0.0715 -0.2328 -0.0757 29025TIP3 H143649 5.289 10.626 2.452 -1.4611 0.5349 -1.6851 29025TIP3 H243650 5.235 10.496 2.507 0.0055 -0.3360 -2.2473 29026TIP3 OH243651 10.309 1.471 10.542 0.2164 0.2756 -0.1493 29026TIP3 H143652 10.356 1.391 10.519 -0.0473 -0.0753 0.4961 29026TIP3 H243653 10.375 1.540 10.539 0.5180 -0.0240 -0.3863 29027TIP3 OH243654 1.280 1.561 13.182 0.1611 -0.4051 -0.3366 29027TIP3 H143655 1.357 1.619 13.187 -1.5126 1.9358 0.4265 29027TIP3 H243656 1.228 1.597 13.111 -0.6770 -1.3457 -0.2088 29028TIP3 OH243657 10.874 9.905 1.431 0.5052 0.7646 0.2439 29028TIP3 H143658 10.932 9.907 1.507 0.0198 -1.6918 0.7510 29028TIP3 H243659 10.916 9.843 1.371 -1.1377 -0.4240 0.2669 29029TIP3 OH243660 7.882 5.755 1.170 -0.2103 0.4535 -0.0846 29029TIP3 H143661 7.844 5.836 1.137 -0.1781 -0.3274 -2.1849 29029TIP3 H243662 7.966 5.748 1.125 -0.2726 -0.8190 -0.0447 29030TIP3 OH243663 8.302 11.585 0.417 -0.0553 -0.6959 0.3124 29030TIP3 H143664 8.224 11.542 0.382 -0.5344 0.3173 0.0702 29030TIP3 H243665 8.284 11.679 0.406 0.8761 -0.4265 0.9545 29031TIP3 OH243666 9.641 5.028 9.581 0.0392 0.2861 0.4411 29031TIP3 H143667 9.682 5.109 9.611 -1.2345 1.5304 -1.0176 29031TIP3 H243668 9.695 4.958 9.619 1.3307 1.7944 1.5085 29032TIP3 OH243669 3.795 10.967 12.925 -0.2466 1.0061 0.3896 29032TIP3 H143670 3.854 10.904 12.883 0.0133 1.1218 0.5816 29032TIP3 H243671 3.848 11.009 12.992 -0.1466 2.1116 -0.3610 29033TIP3 OH243672 7.418 4.916 11.564 -0.3851 0.1075 0.3538 29033TIP3 H143673 7.423 4.842 11.625 0.0259 -1.1707 -1.1775 29033TIP3 H243674 7.325 4.936 11.559 -0.4133 0.3752 1.5333 29034TIP3 OH243675 3.936 0.925 3.739 0.0869 0.0365 -0.1170 29034TIP3 H143676 3.975 0.985 3.804 0.2148 -0.5098 0.3223 29034TIP3 H243677 3.937 0.840 3.783 2.5025 -0.8804 -1.7483 29035TIP3 OH243678 4.178 1.953 3.547 0.0546 -0.3456 0.3459 29035TIP3 H143679 4.190 2.047 3.566 0.7631 -0.0755 -1.2787 29035TIP3 H243680 4.249 1.910 3.595 0.2027 0.0279 0.4656 29036TIP3 OH243681 7.912 8.484 12.387 -0.2091 -0.1192 -0.1959 29036TIP3 H143682 8.003 8.504 12.408 -0.1171 0.1992 -0.8583 29036TIP3 H243683 7.910 8.390 12.370 0.4229 0.1567 -2.1162 29037TIP3 OH243684 3.167 1.760 10.875 -0.4001 0.3345 0.2831 29037TIP3 H143685 3.098 1.762 10.808 -0.1530 1.2328 0.0360 29037TIP3 H243686 3.147 1.684 10.928 0.2135 -1.2800 -1.6711 29038TIP3 OH243687 9.357 7.728 0.196 0.1432 0.6386 -0.2944 29038TIP3 H143688 9.293 7.744 0.265 0.8037 1.9024 0.0439 29038TIP3 H243689 9.377 7.634 0.203 -0.0034 0.6910 1.0483 29039TIP3 OH243690 9.853 5.600 3.309 0.3446 -0.1260 -0.3845 29039TIP3 H143691 9.936 5.619 3.352 1.2107 -2.4676 -0.8576 29039TIP3 H243692 9.877 5.542 3.236 -1.7617 -1.6984 0.0653 29040TIP3 OH243693 6.462 7.138 10.775 0.1194 -0.4912 -0.0733 29040TIP3 H143694 6.480 7.070 10.839 0.0573 -0.0076 0.4609 29040TIP3 H243695 6.495 7.218 10.815 2.1244 -0.5061 -1.5683 29041TIP3 OH243696 11.249 10.320 2.282 0.2208 0.4092 0.8945 29041TIP3 H143697 11.340 10.344 2.266 -0.0567 0.6363 -0.4397 29041TIP3 H243698 11.249 10.224 2.282 0.0801 0.3248 -1.8279 29042TIP3 OH243699 6.906 4.544 2.009 0.0920 0.0460 -0.2064 29042TIP3 H143700 6.998 4.529 2.031 -0.4638 -2.8626 0.6872 29042TIP3 H243701 6.861 4.467 2.044 -2.5110 0.7413 -1.7558 29043TIP3 OH243702 5.074 1.245 11.560 0.4756 -0.0491 0.2518 29043TIP3 H143703 5.121 1.232 11.477 0.7339 1.1590 0.1782 29043TIP3 H243704 5.142 1.252 11.626 0.2472 -1.7143 0.7123 29044TIP3 OH243705 0.985 11.425 9.536 -0.3446 -0.0442 0.3957 29044TIP3 H143706 0.921 11.490 9.508 -0.5961 -1.0394 -1.5243 29044TIP3 H243707 1.019 11.459 9.618 -1.2733 1.9374 0.0280 29045TIP3 OH243708 7.996 11.041 10.345 0.2151 0.1200 0.0664 29045TIP3 H143709 7.935 11.053 10.273 0.7584 0.5683 -0.3313 29045TIP3 H243710 7.941 11.027 10.422 -0.3739 -0.0307 -0.3791 29046TIP3 OH243711 11.019 1.020 3.460 0.3522 -0.0751 0.3162 29046TIP3 H143712 11.069 1.063 3.530 0.8459 2.9502 -1.7372 29046TIP3 H243713 11.086 0.991 3.398 -0.2169 0.4266 -0.5446 29047TIP3 OH243714 11.554 4.400 1.201 -0.4580 -0.1242 0.1792 29047TIP3 H143715 11.501 4.479 1.218 0.8436 1.5719 -2.8055 29047TIP3 H243716 11.642 4.434 1.188 0.3000 -2.2315 -0.4104 29048TIP3 OH243717 2.352 7.265 12.756 0.2281 -0.2538 0.0389 29048TIP3 H143718 2.436 7.242 12.795 0.7886 -0.1331 -1.0728 29048TIP3 H243719 2.354 7.360 12.748 0.9840 -0.4168 -2.1464 29049TIP3 OH243720 6.011 0.939 11.758 0.2448 0.9593 0.2783 29049TIP3 H143721 6.054 0.859 11.787 0.7758 1.2279 0.2478 29049TIP3 H243722 6.083 1.000 11.741 -0.2108 2.2866 2.7041 29050TIP3 OH243723 0.295 4.501 8.713 0.1545 0.1899 0.3791 29050TIP3 H143724 0.267 4.420 8.669 1.5760 0.0738 -0.3565 29050TIP3 H243725 0.371 4.530 8.664 -0.7834 2.4421 0.1477 29051TIP3 OH243726 6.087 1.308 8.694 0.6253 -0.0829 0.5969 29051TIP3 H143727 6.093 1.227 8.644 1.0955 -0.2562 0.9303 29051TIP3 H243728 6.108 1.377 8.631 -2.0506 0.0179 -0.3049 29052TIP3 OH243729 2.074 4.562 12.597 0.8366 -0.2932 -0.3884 29052TIP3 H143730 2.082 4.638 12.656 -1.1507 1.0575 -1.7184 29052TIP3 H243731 2.121 4.588 12.518 0.2012 -0.4608 -0.8275 29053TIP3 OH243732 2.077 11.201 0.368 -0.7724 0.3758 -0.6496 29053TIP3 H143733 2.084 11.114 0.329 -0.5510 -0.4043 1.0759 29053TIP3 H243734 1.982 11.216 0.375 -0.8850 -1.1441 2.0027 29054TIP3 OH243735 2.789 4.473 12.351 -0.3495 0.6836 -0.4087 29054TIP3 H143736 2.762 4.514 12.269 -0.6234 1.8500 0.2489 29054TIP3 H243737 2.733 4.513 12.417 -0.9873 -1.1165 0.2082 29055TIP3 OH243738 5.773 3.832 3.696 0.2491 0.1660 0.1207 29055TIP3 H143739 5.756 3.923 3.719 -1.9368 -0.2376 0.2818 29055TIP3 H243740 5.700 3.783 3.734 2.1153 -1.8910 1.3311 29056TIP3 OH243741 11.269 7.794 2.944 0.6645 -0.2897 -0.4701 29056TIP3 H143742 11.349 7.837 2.913 2.6170 -1.1342 2.8318 29056TIP3 H243743 11.244 7.844 3.022 -3.5918 1.4137 -2.5996 29057TIP3 OH243744 6.026 10.409 0.680 -0.0295 0.5071 -0.4308 29057TIP3 H143745 6.045 10.363 0.598 1.1996 -0.9132 0.5948 29057TIP3 H243746 5.956 10.358 0.720 0.4885 0.2351 0.1409 29058TIP3 OH243747 2.280 1.348 0.340 0.5341 -0.3433 0.6058 29058TIP3 H143748 2.210 1.283 0.344 0.0306 -0.0604 -1.8489 29058TIP3 H243749 2.245 1.425 0.384 -0.7529 -0.2135 -0.5808 29059TIP3 OH243750 8.125 10.080 4.486 0.7389 -0.1841 -0.1469 29059TIP3 H143751 8.199 10.098 4.544 -0.1595 -0.8278 1.2591 29059TIP3 H243752 8.050 10.072 4.545 -0.4361 0.3072 -1.5212 29060TIP3 OH243753 6.896 10.697 12.461 -0.4334 0.1133 0.3797 29060TIP3 H143754 6.869 10.758 12.530 1.6030 2.8761 -1.0539 29060TIP3 H243755 6.816 10.677 12.414 -1.0568 2.9757 0.0168 29061TIP3 OH243756 5.321 6.689 0.009 0.2818 -0.6302 0.5965 29061TIP3 H143757 5.400 6.663 -0.037 -0.3030 -1.6635 0.1414 29061TIP3 H243758 5.340 6.671 0.102 0.7714 -0.3396 0.5569 29062TIP3 OH243759 1.183 10.773 8.830 -0.2785 -0.0675 0.4696 29062TIP3 H143760 1.258 10.789 8.773 -0.0075 -2.5866 0.0125 29062TIP3 H243761 1.221 10.739 8.911 -0.8717 -0.6564 0.5117 29063TIP3 OH243762 5.995 5.839 2.306 0.0959 0.0911 0.1526 29063TIP3 H143763 6.021 5.901 2.375 1.6629 0.8931 -1.0962 29063TIP3 H243764 5.905 5.864 2.284 0.2388 1.0342 0.5953 29064TIP3 OH243765 9.951 7.094 9.615 -0.1302 0.2251 -0.1221 29064TIP3 H143766 9.922 7.046 9.693 1.6256 -0.4250 0.1766 29064TIP3 H243767 9.876 7.092 9.557 -2.1324 2.2117 2.1731 29065TIP3 OH243768 2.174 10.944 12.793 0.0439 0.4264 0.3673 29065TIP3 H143769 2.243 10.996 12.834 -0.3909 0.8147 0.6130 29065TIP3 H243770 2.220 10.871 12.753 0.7933 1.5854 -0.9577 29066TIP3 OH243771 9.621 1.254 2.656 -0.2013 -0.3361 -0.2875 29066TIP3 H143772 9.639 1.277 2.564 -1.2262 2.3701 0.0948 29066TIP3 H243773 9.526 1.257 2.663 -0.1855 -1.4408 0.6857 29067TIP3 OH243774 10.597 5.539 0.757 0.6106 -0.4301 0.7118 29067TIP3 H143775 10.592 5.529 0.662 -0.1720 1.2329 0.5319 29067TIP3 H243776 10.673 5.596 0.771 -0.6945 1.3875 0.8242 29068TIP3 OH243777 6.367 9.585 11.114 -0.1757 -0.3600 0.4574 29068TIP3 H143778 6.394 9.669 11.078 0.2358 -0.9760 -0.7311 29068TIP3 H243779 6.344 9.532 11.037 -0.6037 -1.2745 1.1928 29069TIP3 OH243780 7.807 2.444 0.653 -0.5126 -0.7620 -0.5941 29069TIP3 H143781 7.739 2.457 0.719 2.3169 -0.4705 2.5803 29069TIP3 H243782 7.797 2.352 0.627 -1.4144 -1.0652 0.6950 29070TIP3 OH243783 3.341 0.974 9.548 0.3793 -0.0465 0.4295 29070TIP3 H143784 3.395 0.899 9.525 0.4254 -0.8633 2.8882 29070TIP3 H243785 3.403 1.043 9.571 0.3310 0.4198 -0.7622 29071TIP3 OH243786 11.773 10.588 1.485 -0.7539 0.5498 -0.3051 29071TIP3 H143787 11.763 10.497 1.514 0.0424 0.5012 -0.1679 29071TIP3 H243788 11.734 10.590 1.398 0.8028 -0.3523 -1.0623 29072TIP3 OH243789 6.024 10.846 1.405 -0.3900 0.1713 0.5678 29072TIP3 H143790 6.071 10.918 1.363 -1.4588 -0.3613 -1.6690 29072TIP3 H243791 5.937 10.881 1.423 0.1436 0.5112 2.8350 29073TIP3 OH243792 8.375 5.972 1.938 -0.2977 -0.1916 -0.0108 29073TIP3 H143793 8.361 5.878 1.947 -0.0365 -0.1711 0.6465 29073TIP3 H243794 8.318 6.011 2.004 0.9360 0.0162 0.9598 29074TIP3 OH243795 8.231 7.056 11.237 0.1934 -0.9840 0.0009 29074TIP3 H143796 8.292 7.000 11.287 -0.9753 -3.2650 -0.9815 29074TIP3 H243797 8.205 7.002 11.163 -1.6109 0.6422 -0.6182 29075TIP3 OH243798 8.786 2.842 8.497 -0.0840 0.4873 0.5421 29075TIP3 H143799 8.841 2.902 8.547 2.3578 -1.4867 0.4308 29075TIP3 H243800 8.845 2.770 8.472 -2.0175 -0.3094 -2.2190 29076TIP3 OH243801 11.406 7.864 8.540 0.4063 -1.0031 -0.2981 29076TIP3 H143802 11.335 7.879 8.603 -0.6737 -0.7571 -1.5188 29076TIP3 H243803 11.366 7.811 8.471 1.2301 -0.3168 -1.3378 29077TIP3 OH243804 0.466 1.530 4.684 -0.4169 0.2337 -0.5800 29077TIP3 H143805 0.438 1.607 4.633 0.3176 0.7421 -0.2296 29077TIP3 H243806 0.514 1.476 4.621 0.8069 1.0383 -0.3493 29078TIP3 OH243807 10.999 5.142 1.185 0.1457 0.2914 -0.1088 29078TIP3 H143808 10.956 5.104 1.261 -0.2730 -0.2385 -0.6139 29078TIP3 H243809 11.059 5.074 1.154 -1.0722 -0.2261 -1.3984 29079TIP3 OH243810 11.094 7.497 4.227 0.6334 0.1503 0.5351 29079TIP3 H143811 11.138 7.542 4.299 -0.0399 0.9083 0.4841 29079TIP3 H243812 11.061 7.416 4.266 0.2400 0.5734 1.0989 29080TIP3 OH243813 6.703 3.156 10.125 -0.0998 -0.2708 0.1290 29080TIP3 H143814 6.735 3.173 10.037 -0.9467 0.7684 -0.0050 29080TIP3 H243815 6.778 3.175 10.182 -0.2278 1.4576 -0.2173 29081TIP3 OH243816 9.900 0.787 2.059 -0.5302 0.0368 -0.7818 29081TIP3 H143817 9.864 0.818 2.143 0.2582 0.0853 -0.4494 29081TIP3 H243818 9.904 0.866 2.005 -1.1741 -0.0188 -0.9272 29082TIP3 OH243819 -0.012 2.937 3.965 0.1349 0.2887 0.5583 29082TIP3 H143820 0.081 2.927 3.942 0.5590 0.5911 1.9742 29082TIP3 H243821 -0.021 2.885 4.045 -0.9917 0.0613 0.2884 29083TIP3 OH243822 9.619 6.649 8.344 -0.4031 0.3585 -0.7170 29083TIP3 H143823 9.714 6.660 8.336 -0.0972 -0.9073 0.6747 29083TIP3 H243824 9.586 6.736 8.366 0.2975 1.0088 -2.1302 29084TIP3 OH243825 9.682 10.098 0.412 -0.1666 0.0679 -0.1136 29084TIP3 H143826 9.685 10.150 0.493 1.0577 1.6552 -1.1021 29084TIP3 H243827 9.659 10.161 0.344 -1.3129 -1.2651 -1.0109 29085TIP3 OH243828 0.018 2.352 12.707 -0.1342 0.3125 -0.1707 29085TIP3 H143829 0.074 2.425 12.682 1.4158 -0.2845 1.3367 29085TIP3 H243830 0.072 2.299 12.767 -1.3004 -1.8776 -0.9159 29086TIP3 OH243831 1.173 8.455 11.215 0.2809 0.3019 -0.0568 29086TIP3 H143832 1.149 8.372 11.256 -0.9298 1.1098 0.9332 29086TIP3 H243833 1.263 8.471 11.244 -0.0259 0.1034 1.0307 29087TIP3 OH243834 10.089 10.292 11.417 -0.4452 0.3509 0.1421 29087TIP3 H143835 10.117 10.211 11.459 -2.5198 -0.7287 -0.4397 29087TIP3 H243836 10.148 10.303 11.342 -0.2042 -0.6622 0.1756 29088TIP3 OH243837 11.043 0.179 13.074 0.0041 -0.3056 -0.3039 29088TIP3 H143838 11.064 0.223 12.992 1.0230 0.5036 0.3667 29088TIP3 H243839 10.970 0.120 13.052 1.7542 -1.8810 -2.3325 29089TIP3 OH243840 11.207 10.538 1.912 0.1796 -0.3951 0.1794 29089TIP3 H143841 11.138 10.493 1.961 -0.3748 -0.0019 -0.2241 29089TIP3 H243842 11.247 10.597 1.975 -0.9864 0.6205 0.0126 29090TIP3 OH243843 7.990 1.823 4.082 0.2579 0.1562 0.6270 29090TIP3 H143844 7.932 1.785 4.016 -0.7850 -1.6227 2.4650 29090TIP3 H243845 7.944 1.901 4.112 1.1233 1.4670 -1.2236 29091TIP3 OH243846 0.894 8.757 9.673 0.3554 0.1419 -0.2636 29091TIP3 H143847 0.853 8.833 9.631 -0.2468 -0.3617 -0.6080 29091TIP3 H243848 0.964 8.794 9.726 -0.1409 0.9712 -0.1645 29092TIP3 OH243849 4.881 0.573 4.253 0.5488 -0.8685 -0.0844 29092TIP3 H143850 4.846 0.618 4.176 -0.7050 0.3532 1.1473 29092TIP3 H243851 4.807 0.524 4.288 1.0844 -1.3452 0.4082 29093TIP3 OH243852 4.292 1.089 12.836 0.4485 -0.0125 0.5199 29093TIP3 H143853 4.378 1.071 12.874 0.5961 -0.4629 -0.0235 29093TIP3 H243854 4.240 1.122 12.910 1.3937 1.3148 0.6399 29094TIP3 OH243855 2.205 6.042 9.531 -0.5468 0.3737 0.2168 29094TIP3 H143856 2.266 6.115 9.521 -1.3188 1.3839 2.2033 29094TIP3 H243857 2.259 5.967 9.554 0.0620 0.9953 0.8619 29095TIP3 OH243858 11.108 5.179 8.914 0.1460 0.2877 -0.1829 29095TIP3 H143859 11.087 5.090 8.885 -1.2216 1.0000 -1.5631 29095TIP3 H243860 11.193 5.171 8.957 -1.4218 -2.2908 2.8755 29096TIP3 OH243861 6.800 11.355 2.897 -0.0876 0.0580 -0.7661 29096TIP3 H143862 6.830 11.403 2.974 -3.2355 -0.7705 1.1746 29096TIP3 H243863 6.771 11.423 2.837 0.9057 0.6845 -0.5636 29097TIP3 OH243864 7.777 9.273 1.313 0.2747 -0.2038 -0.1227 29097TIP3 H143865 7.804 9.203 1.254 2.4487 1.1570 -0.8682 29097TIP3 H243866 7.838 9.268 1.387 -1.1258 -0.6134 1.0437 29098TIP3 OH243867 8.372 4.080 2.819 0.1630 0.1477 -0.2083 29098TIP3 H143868 8.325 4.160 2.843 -0.9772 -0.1957 -1.1651 29098TIP3 H243869 8.431 4.064 2.892 -0.7960 0.9411 0.7755 29099TIP3 OH243870 5.350 0.393 2.167 0.3383 0.1278 -0.3341 29099TIP3 H143871 5.422 0.361 2.113 -0.8383 -1.4507 -1.0393 29099TIP3 H243872 5.276 0.335 2.147 -1.7588 2.8145 -1.1196 29100TIP3 OH243873 1.117 0.406 3.513 0.4689 -0.0808 -0.3620 29100TIP3 H143874 1.167 0.484 3.537 1.5799 -1.5969 2.9440 29100TIP3 H243875 1.029 0.422 3.546 0.4697 0.1037 -0.4511 29101TIP3 OH243876 8.211 2.742 8.331 0.0343 -0.1496 0.6828 29101TIP3 H143877 8.244 2.657 8.361 1.4400 0.1150 -0.0661 29101TIP3 H243878 8.188 2.728 8.239 -0.7362 0.0229 0.8396 29102TIP3 OH243879 7.785 0.029 11.055 0.4221 0.0952 -0.0027 29102TIP3 H143880 7.857 0.060 10.999 1.2305 -0.7136 0.5517 29102TIP3 H243881 7.747 0.109 11.092 2.5690 0.5054 1.5391 29103TIP3 OH243882 8.659 0.365 11.706 -0.9410 -0.5119 0.0951 29103TIP3 H143883 8.674 0.285 11.755 -0.6420 -1.1833 -1.0432 29103TIP3 H243884 8.645 0.335 11.616 0.3404 0.7820 -0.5764 29104TIP3 OH243885 11.083 8.752 0.213 -1.0820 0.0328 0.4772 29104TIP3 H143886 11.177 8.737 0.204 -1.4636 -2.2701 -0.3728 29104TIP3 H243887 11.064 8.821 0.150 0.0361 0.7184 0.8425 29105TIP3 OH243888 8.888 7.908 1.990 -0.1978 -0.0574 0.4015 29105TIP3 H143889 8.956 7.845 2.013 1.3451 2.3351 3.0911 29105TIP3 H243890 8.846 7.871 1.912 1.1140 -3.8810 1.3210 29106TIP3 OH243891 4.906 2.157 9.368 0.1355 0.5258 -0.0729 29106TIP3 H143892 4.824 2.130 9.328 -0.3837 2.7323 -0.5904 29106TIP3 H243893 4.972 2.138 9.301 -0.0509 -0.4397 0.0039 29107TIP3 OH243894 6.301 5.575 2.872 -0.1013 0.0923 0.4502 29107TIP3 H143895 6.344 5.660 2.865 -1.5196 0.9240 1.2637 29107TIP3 H243896 6.367 5.518 2.911 1.3985 0.3695 -1.5299 29108TIP3 OH243897 7.232 10.364 3.372 0.4446 -0.2364 0.1215 29108TIP3 H143898 7.159 10.407 3.328 0.1214 -1.5463 -0.6805 29108TIP3 H243899 7.262 10.298 3.309 1.9982 -0.0541 0.6348 29109TIP3 OH243900 3.249 9.809 3.681 0.7338 0.2573 -0.0673 29109TIP3 H143901 3.222 9.882 3.737 -0.3574 0.7269 -1.1374 29109TIP3 H243902 3.193 9.736 3.707 0.8176 0.2256 0.0238 29110TIP3 OH243903 5.241 7.945 2.895 0.2916 0.0328 0.1823 29110TIP3 H143904 5.158 7.923 2.851 0.3558 -1.0801 0.5681 29110TIP3 H243905 5.301 7.965 2.823 0.4303 -1.8897 -0.2948 29111TIP3 OH243906 10.578 9.138 3.511 -0.0770 -0.2320 -0.2685 29111TIP3 H143907 10.542 9.138 3.423 -0.8456 -1.5835 0.0211 29111TIP3 H243908 10.511 9.098 3.565 0.1840 1.0141 1.0429 29112TIP3 OH243909 8.988 6.202 2.297 0.2029 -0.0844 0.0480 29112TIP3 H143910 9.031 6.133 2.347 0.2351 -0.4494 -0.4780 29112TIP3 H243911 8.963 6.160 2.215 -2.6173 -0.3341 0.9410 29113TIP3 OH243912 8.575 6.414 11.440 -0.4780 0.1538 -0.8082 29113TIP3 H143913 8.507 6.396 11.504 -0.5830 0.4637 -0.8346 29113TIP3 H243914 8.598 6.506 11.453 0.3212 -0.0862 -0.4276 29114TIP3 OH243915 5.944 6.510 3.922 0.1864 0.2565 0.1959 29114TIP3 H143916 5.857 6.496 3.959 0.8216 1.9673 2.5347 29114TIP3 H243917 5.931 6.576 3.854 -0.5218 -0.5663 -0.4925 29115TIP3 OH243918 6.658 9.316 0.673 -0.0519 -0.5104 0.4954 29115TIP3 H143919 6.563 9.313 0.686 -0.0929 1.8965 1.3574 29115TIP3 H243920 6.685 9.396 0.719 2.6479 -2.0352 1.7567 29116TIP3 OH243921 6.837 3.750 3.961 0.2038 0.4598 0.5653 29116TIP3 H143922 6.902 3.681 3.947 -0.4614 -0.2636 1.0426 29116TIP3 H243923 6.777 3.715 4.026 0.0310 1.6098 1.0546 29117TIP3 OH243924 6.557 7.518 3.611 -0.6402 0.3225 0.4761 29117TIP3 H143925 6.598 7.502 3.526 -1.5746 -1.3294 0.2898 29117TIP3 H243926 6.465 7.533 3.592 -0.8437 0.0365 1.1707 29118TIP3 OH243927 3.943 11.360 4.803 0.2032 0.2318 -0.3944 29118TIP3 H143928 3.902 11.443 4.828 1.2060 0.3585 0.9875 29118TIP3 H243929 3.894 11.294 4.853 0.3036 0.1416 -0.4165 29119TIP3 OH243930 6.338 8.249 10.356 -0.2128 0.3258 0.1596 29119TIP3 H143931 6.299 8.164 10.374 -0.3792 0.4945 0.6072 29119TIP3 H243932 6.386 8.237 10.274 -0.3763 -0.1508 0.1339 29120TIP3 OH243933 9.494 3.384 9.771 -0.5628 -0.4309 -0.4556 29120TIP3 H143934 9.419 3.439 9.794 0.3872 1.6201 -1.9240 29120TIP3 H243935 9.465 3.294 9.788 -2.0498 0.4806 2.4738 29121TIP3 OH243936 11.342 5.119 3.773 0.4412 0.0572 -0.1477 29121TIP3 H143937 11.393 5.039 3.785 -0.6578 -0.5081 0.9154 29121TIP3 H243938 11.327 5.152 3.862 -0.8854 0.3140 -0.4516 29122TIP3 OH243939 1.664 3.297 0.466 0.2344 1.0013 -0.4595 29122TIP3 H143940 1.665 3.360 0.394 1.0044 1.2595 -0.2381 29122TIP3 H243941 1.579 3.310 0.508 -0.8339 -0.1563 -2.1635 29123TIP3 OH243942 8.871 1.984 12.376 -0.1393 -0.1849 -0.4790 29123TIP3 H143943 8.783 1.951 12.391 1.0100 -2.8551 1.1178 29123TIP3 H243944 8.892 2.036 12.454 0.4571 -1.4213 0.2056 29124TIP3 OH243945 6.469 5.617 11.082 0.6621 -0.4326 -0.3441 29124TIP3 H143946 6.557 5.594 11.112 1.3252 0.7485 -1.2846 29124TIP3 H243947 6.477 5.707 11.051 -1.3516 0.4658 1.4707 29125TIP3 OH243948 10.274 4.232 3.619 -0.1994 0.1715 -0.0515 29125TIP3 H143949 10.279 4.310 3.564 0.2978 0.3311 0.2163 29125TIP3 H243950 10.279 4.265 3.708 -1.8387 -0.0098 0.1407 29126TIP3 OH243951 4.335 0.460 9.198 1.0841 0.3612 -0.7915 29126TIP3 H143952 4.352 0.366 9.186 -0.9456 -0.4374 1.4701 29126TIP3 H243953 4.398 0.504 9.141 -0.8874 -2.3661 -5.7481 29127TIP3 OH243954 4.154 9.759 2.227 -0.0614 0.4552 -0.0205 29127TIP3 H143955 4.172 9.716 2.310 0.5165 -1.1447 -0.9259 29127TIP3 H243956 4.144 9.687 2.164 -0.5336 1.6141 -1.3345 29128TIP3 OH243957 1.277 4.087 8.373 -0.0830 -0.8380 0.0603 29128TIP3 H143958 1.241 4.153 8.314 -0.7096 -0.5395 0.7574 29128TIP3 H243959 1.257 4.120 8.461 3.1201 0.0992 0.5777 29129TIP3 OH243960 1.963 7.200 8.930 0.2840 -0.0998 -0.3075 29129TIP3 H143961 2.026 7.129 8.922 1.5917 1.0820 -0.8018 29129TIP3 H243962 1.972 7.250 8.849 -0.2848 0.8900 0.2146 29130TIP3 OH243963 4.082 7.886 3.598 0.4487 -0.2108 -0.1548 29130TIP3 H143964 4.098 7.827 3.525 -0.5298 1.1737 -1.5505 29130TIP3 H243965 4.008 7.940 3.570 1.7873 2.2162 0.6994 29131TIP3 OH243966 9.078 2.442 10.207 -0.3041 0.4433 -0.5829 29131TIP3 H143967 9.013 2.373 10.221 -0.4924 0.7139 -0.1030 29131TIP3 H243968 9.162 2.397 10.213 -0.3293 0.6214 2.2140 29132TIP3 OH243969 9.645 8.880 13.156 0.2825 0.0893 0.0962 29132TIP3 H143970 9.615 8.834 13.078 -1.0941 -0.6673 1.0230 29132TIP3 H243971 9.639 8.973 13.134 -1.9113 -0.0546 -0.0917 29133TIP3 OH243972 4.488 8.847 3.242 0.5532 -0.1394 0.1713 29133TIP3 H143973 4.425 8.796 3.191 1.5135 0.6009 -1.8460 29133TIP3 H243974 4.561 8.863 3.182 1.5233 1.2209 1.6254 29134TIP3 OH243975 7.836 10.881 0.444 -0.0546 0.5742 -0.0543 29134TIP3 H143976 7.806 10.791 0.431 -1.0337 0.7204 1.0198 29134TIP3 H243977 7.931 10.876 0.437 -0.1886 -0.1670 -2.1356 29135TIP3 OH243978 9.020 2.654 9.461 0.4110 -0.5727 0.1294 29135TIP3 H143979 8.972 2.726 9.422 0.7405 0.2429 1.1665 29135TIP3 H243980 9.048 2.688 9.546 2.1144 -1.2965 -0.1060 29136TIP3 OH243981 2.743 0.193 3.526 -0.4292 -0.4314 -0.1712 29136TIP3 H143982 2.815 0.165 3.469 0.2303 -0.3421 0.6101 29136TIP3 H243983 2.734 0.287 3.509 0.6944 -0.1179 0.8764 29137TIP3 OH243984 6.459 5.573 2.430 0.2195 -0.0921 -0.2597 29137TIP3 H143985 6.495 5.616 2.507 -1.5702 0.2464 0.4411 29137TIP3 H243986 6.428 5.646 2.375 0.0598 -0.3855 -0.5591 29138TIP3 OH243987 0.196 2.836 11.835 -0.0934 0.1027 -0.5957 29138TIP3 H143988 0.242 2.758 11.804 -1.3047 -1.6275 1.6336 29138TIP3 H243989 0.103 2.816 11.823 -0.4667 0.7436 0.9369 29139TIP3 OH243990 7.752 6.760 10.089 -0.1242 0.2823 0.2125 29139TIP3 H143991 7.682 6.720 10.037 -0.8333 -0.8817 1.9680 29139TIP3 H243992 7.827 6.763 10.031 -1.4086 0.8531 -1.4942 29140TIP3 OH243993 1.581 0.823 9.235 0.6659 -0.0914 0.0834 29140TIP3 H143994 1.623 0.815 9.149 1.5586 1.8375 0.2897 29140TIP3 H243995 1.499 0.869 9.217 -0.1751 -1.5367 0.0336 29141TIP3 OH243996 2.978 0.527 1.791 0.5083 0.4682 0.4724 29141TIP3 H143997 3.035 0.485 1.855 0.5313 -1.7330 -0.8929 29141TIP3 H243998 2.890 0.495 1.813 0.2737 1.1043 0.4774 29142TIP3 OH243999 5.308 3.599 10.922 0.0280 -0.5679 -0.4374 29142TIP3 H144000 5.332 3.599 10.829 -0.2881 -2.4530 -0.5644 29142TIP3 H244001 5.370 3.539 10.962 1.8360 2.1287 1.1273 29143TIP3 OH244002 0.404 3.608 12.706 -0.7581 -0.4850 0.0649 29143TIP3 H144003 0.377 3.672 12.772 -1.1652 0.5826 -1.0805 29143TIP3 H244004 0.428 3.662 12.631 -1.2893 -1.6930 -1.0026 29144TIP3 OH244005 9.806 10.394 3.020 0.7584 0.5456 0.2569 29144TIP3 H144006 9.748 10.343 2.963 1.2767 0.7435 -0.4658 29144TIP3 H244007 9.892 10.354 3.007 0.6883 -0.1727 1.8311 29145TIP3 OH244008 4.294 6.832 9.475 -0.1525 0.5634 -0.4328 29145TIP3 H144009 4.381 6.868 9.459 0.3250 0.2902 1.3761 29145TIP3 H244010 4.239 6.871 9.407 1.2216 1.3028 -1.1584 29146TIP3 OH244011 9.114 7.811 2.793 0.3342 -0.1323 -0.4656 29146TIP3 H144012 9.028 7.769 2.802 -0.5891 1.3567 -1.7496 29146TIP3 H244013 9.129 7.813 2.698 0.6868 1.6899 -0.4067 29147TIP3 OH244014 4.329 5.957 1.198 0.2334 -0.2867 0.6434 29147TIP3 H144015 4.406 5.993 1.154 -0.3159 -1.1175 -1.0530 29147TIP3 H244016 4.345 5.975 1.291 1.5364 1.2979 0.1553 29148TIP3 OH244017 6.520 8.467 0.413 -0.0229 -0.0882 -0.3121 29148TIP3 H144018 6.583 8.504 0.475 2.9273 -1.6802 -2.0959 29148TIP3 H244019 6.572 8.448 0.335 -2.4520 -2.7893 -1.4676 29149TIP3 OH244020 3.355 5.232 9.956 0.0459 -0.5552 0.0320 29149TIP3 H144021 3.415 5.164 9.987 0.4814 0.1788 0.8701 29149TIP3 H244022 3.301 5.253 10.032 -0.4742 -0.3653 -0.3810 29150TIP3 OH244023 5.820 3.392 10.121 0.3657 -0.1664 -0.1931 29150TIP3 H144024 5.913 3.400 10.144 0.1253 0.9628 0.4901 29150TIP3 H244025 5.791 3.312 10.165 0.6302 0.3746 1.0092 29151TIP3 OH244026 3.609 6.714 11.061 0.5719 0.0176 0.2200 29151TIP3 H144027 3.695 6.757 11.057 0.8785 -0.6144 -0.1171 29151TIP3 H244028 3.547 6.786 11.073 1.0848 0.5458 -0.2284 29152TIP3 OH244029 6.859 8.366 0.843 -0.4024 0.0270 -0.8871 29152TIP3 H144030 6.860 8.460 0.864 0.4087 0.0460 -0.9792 29152TIP3 H244031 6.775 8.352 0.800 -0.5756 0.6952 -0.7784 29153TIP3 OH244032 2.216 0.748 2.272 -0.0510 0.2258 0.2659 29153TIP3 H144033 2.233 0.798 2.352 -1.0166 -0.9077 1.2280 29153TIP3 H244034 2.184 0.813 2.210 0.4201 1.0828 0.8943 29154TIP3 OH244035 2.916 7.179 2.018 0.1221 0.4083 -0.3804 29154TIP3 H144036 2.856 7.104 2.018 0.2499 0.3062 -0.2831 29154TIP3 H244037 2.939 7.192 2.110 0.4101 0.3175 -0.4381 29155TIP3 OH244038 1.018 10.347 10.488 -0.1452 -0.1606 0.7095 29155TIP3 H144039 1.056 10.259 10.485 0.2414 0.0375 -0.7948 29155TIP3 H244040 1.084 10.403 10.446 -0.6497 0.7586 1.1155 29156TIP3 OH244041 11.456 11.764 13.116 -0.2107 -0.5879 0.0636 29156TIP3 H144042 11.460 11.839 13.056 -0.7061 -0.3821 0.2825 29156TIP3 H244043 11.532 11.776 13.173 0.4417 -0.9536 -0.7119 29157TIP3 OH244044 10.702 6.488 2.830 0.6251 0.1457 -0.5504 29157TIP3 H144045 10.680 6.456 2.917 -1.8777 0.6088 -0.9197 29157TIP3 H244046 10.796 6.474 2.821 0.5780 -1.8082 1.4200 29158TIP3 OH244047 6.193 8.390 1.169 -0.4235 0.2744 -0.2322 29158TIP3 H144048 6.105 8.386 1.133 -0.0337 -1.8721 -1.1163 29158TIP3 H244049 6.242 8.444 1.107 -0.7691 0.2327 -0.5422 29159TIP3 OH244050 6.051 0.745 7.869 0.0297 -0.4882 0.0971 29159TIP3 H144051 5.972 0.777 7.913 0.2003 0.8170 -0.5180 29159TIP3 H244052 6.064 0.804 7.796 1.5640 -0.7072 0.1580 29160TIP3 OH244053 9.339 2.809 1.225 0.5516 -0.1837 0.2329 29160TIP3 H144054 9.410 2.863 1.189 1.6706 -0.7513 1.5076 29160TIP3 H244055 9.348 2.725 1.180 0.2282 -0.0439 -0.1048 29161TIP3 OH244056 3.367 3.217 4.497 0.7349 -0.4308 0.1385 29161TIP3 H144057 3.422 3.293 4.475 0.0251 -0.0004 -0.2011 29161TIP3 H244058 3.370 3.162 4.419 0.0844 -0.0299 -0.1868 29162TIP3 OH244059 8.373 9.190 13.135 -0.2881 0.3728 -0.2585 29162TIP3 H144060 8.302 9.239 13.093 -0.7815 0.0225 0.1580 29162TIP3 H244061 8.420 9.255 13.187 0.3706 0.8320 -1.3718 29163TIP3 OH244062 0.226 5.742 12.158 -0.3968 0.0547 -0.5665 29163TIP3 H144063 0.181 5.670 12.202 0.5464 -0.5892 -0.6361 29163TIP3 H244064 0.174 5.760 12.080 -1.5235 0.5310 0.2579 29164TIP3 OH244065 1.978 5.383 0.058 -0.5119 0.0108 -0.0915 29164TIP3 H144066 2.001 5.324 0.130 1.8944 1.2016 0.2116 29164TIP3 H244067 2.043 5.365 -0.010 -0.0039 1.9240 -0.1741 29165TIP3 OH244068 1.531 0.880 0.550 -0.2343 -0.5890 0.1605 29165TIP3 H144069 1.555 0.903 0.640 2.4437 -2.4172 0.0586 29165TIP3 H244070 1.466 0.811 0.560 -0.5863 -0.1929 0.6681 29166TIP3 OH244071 1.377 3.329 13.024 0.0793 -0.1638 0.0588 29166TIP3 H144072 1.301 3.274 13.005 0.8488 -1.6517 1.0849 29166TIP3 H244073 1.358 3.365 13.111 0.6604 -0.7851 0.4518 29167TIP3 OH244074 8.618 0.035 12.740 -0.1367 0.4132 -0.4412 29167TIP3 H144075 8.586 -0.051 12.766 -2.7182 0.8409 -1.8525 29167TIP3 H244076 8.584 0.094 12.807 1.8748 0.3989 0.6899 29168TIP3 OH244077 6.130 9.617 10.807 -0.0880 0.3063 -0.0164 29168TIP3 H144078 6.037 9.614 10.830 -0.5406 1.2247 -1.5734 29168TIP3 H244079 6.168 9.542 10.853 -1.4857 0.2021 1.0562 29169TIP3 OH244080 0.557 5.281 0.605 -0.2546 -0.3497 0.6193 29169TIP3 H144081 0.479 5.233 0.633 0.1997 -1.4500 0.0689 29169TIP3 H244082 0.629 5.218 0.616 0.5784 0.6663 1.2050 29170TIP3 OH244083 11.319 10.896 3.886 -0.3262 -0.1667 0.2291 29170TIP3 H144084 11.408 10.929 3.877 -0.3267 -0.1076 0.4424 29170TIP3 H244085 11.328 10.813 3.933 -0.0910 -1.6406 -2.2199 29171TIP3 OH244086 5.746 0.666 4.718 0.0177 0.2434 -0.1946 29171TIP3 H144087 5.656 0.633 4.724 -0.6084 1.8181 -0.5297 29171TIP3 H244088 5.762 0.708 4.802 0.1734 0.6220 -0.4133 29172TIP3 OH244089 10.479 8.376 3.669 -0.2254 0.2445 0.5808 29172TIP3 H144090 10.478 8.285 3.641 -0.4173 0.2184 0.6684 29172TIP3 H244091 10.430 8.376 3.752 -0.2019 0.4212 0.5947 29173TIP3 OH244092 10.265 8.765 9.513 -0.0929 0.3482 0.6227 29173TIP3 H144093 10.241 8.806 9.597 -0.0284 2.1515 -0.1923 29173TIP3 H244094 10.182 8.761 9.464 0.1198 0.6511 0.2317 29174TIP3 OH244095 10.501 0.934 9.506 0.0030 0.5051 -0.7251 29174TIP3 H144096 10.491 0.990 9.583 -1.4082 2.7855 -2.4506 29174TIP3 H244097 10.596 0.921 9.499 0.1269 -2.1363 2.8459 29175TIP3 OH244098 11.543 -0.015 7.843 0.8149 -0.2982 0.1097 29175TIP3 H144099 11.572 0.071 7.873 -0.4917 0.1019 0.2883 29175TIP3 H244100 11.473 -0.039 7.904 -0.4532 -0.4089 -1.3413 29176TIP3 OH244101 3.291 0.713 8.451 0.1358 -0.2066 0.1732 29176TIP3 H144102 3.220 0.704 8.388 -1.0143 1.3312 1.1669 29176TIP3 H244103 3.284 0.636 8.508 1.0178 -1.4669 -1.3590 29177TIP3 OH244104 4.101 9.151 10.300 0.0209 -0.1066 -0.7175 29177TIP3 H144105 4.023 9.134 10.247 -1.3546 1.9481 0.5492 29177TIP3 H244106 4.134 9.235 10.268 0.9379 -0.2914 -0.2970 29178TIP3 OH244107 3.502 5.241 0.346 -0.4420 -0.7319 0.1226 29178TIP3 H144108 3.531 5.195 0.426 0.9153 -2.1419 -1.0914 29178TIP3 H244109 3.525 5.180 0.275 0.7486 1.5149 -1.5388 29179TIP3 OH244110 5.519 6.816 4.495 -1.4434 0.3794 0.0185 29179TIP3 H144111 5.603 6.797 4.538 -1.2633 0.9728 -0.0527 29179TIP3 H244112 5.543 6.843 4.407 -1.8191 -0.8834 -0.4901 29180TIP3 OH244113 8.693 7.033 13.033 -0.4141 0.1579 0.2079 29180TIP3 H144114 8.643 7.105 12.995 0.0428 0.5539 0.3604 29180TIP3 H244115 8.626 6.968 13.057 -1.1219 1.6385 2.5505 29181TIP3 OH244116 5.972 5.609 11.998 -0.5321 -0.4615 -0.1509 29181TIP3 H144117 6.055 5.649 11.971 -0.2068 0.7932 2.4927 29181TIP3 H244118 5.996 5.548 12.067 -1.8398 0.1729 0.8965 29182TIP3 OH244119 -0.003 2.361 11.257 0.0750 0.5347 0.2577 29182TIP3 H144120 0.043 2.409 11.189 0.3709 -0.8606 -0.5595 29182TIP3 H244121 0.009 2.414 11.336 1.0464 1.3823 -0.4351 29183TIP3 OH244122 1.198 10.283 9.201 0.4755 0.8034 -0.3102 29183TIP3 H144123 1.230 10.193 9.205 -0.2344 0.5484 -0.1324 29183TIP3 H244124 1.274 10.334 9.173 0.9012 0.1588 -0.3693 29184TIP3 OH244125 2.884 9.599 3.984 0.2288 -0.0132 -0.8332 29184TIP3 H144126 2.887 9.537 4.057 -0.4003 0.7561 -0.1289 29184TIP3 H244127 2.919 9.550 3.910 1.4519 -0.6375 0.1095 29185TIP3 OH244128 2.686 8.296 0.485 0.5569 -0.1648 -0.0649 29185TIP3 H144129 2.738 8.370 0.454 1.0250 -0.5170 -0.1436 29185TIP3 H244130 2.692 8.301 0.580 -0.6064 0.7247 -0.0213 29186TIP3 OH244131 7.468 5.911 12.597 0.3757 0.0205 0.3439 29186TIP3 H144132 7.520 5.943 12.523 0.0819 1.8024 0.8608 29186TIP3 H244133 7.432 5.990 12.636 0.1895 -0.9195 2.1554 29187TIP3 OH244134 9.645 1.712 0.070 0.0616 -0.0230 -0.7221 29187TIP3 H144135 9.689 1.691 0.152 -0.2533 0.9727 -0.2839 29187TIP3 H244136 9.650 1.631 0.019 0.8884 -0.4361 -0.0120 29188TIP3 OH244137 1.214 4.919 12.568 -0.1512 0.4091 -0.2974 29188TIP3 H144138 1.302 4.925 12.605 0.3154 -0.9058 -1.1031 29188TIP3 H244139 1.156 4.924 12.643 0.7857 -3.4137 0.9023 29189TIP3 OH244140 7.971 9.938 12.572 0.0255 -0.1839 -0.7436 29189TIP3 H144141 7.950 9.938 12.665 -1.0605 0.5171 -0.9634 29189TIP3 H244142 7.907 9.999 12.533 -0.9948 -2.1021 -2.2531 29190TIP3 OH244143 2.353 3.328 1.452 -0.0193 -0.7881 0.1443 29190TIP3 H144144 2.365 3.384 1.529 -2.9616 -0.6363 0.5825 29190TIP3 H244145 2.407 3.250 1.472 0.2533 -0.2281 1.7847 29191TIP3 OH244146 3.613 4.590 11.782 0.1523 -0.0234 -0.8226 29191TIP3 H144147 3.569 4.509 11.758 0.9509 0.3656 -4.0284 29191TIP3 H244148 3.556 4.659 11.750 0.2002 0.6868 0.5485 29192TIP3 OH244149 7.827 3.962 11.827 -0.5070 -0.1714 -0.0792 29192TIP3 H144150 7.822 4.057 11.818 -1.9115 -0.2930 -0.7385 29192TIP3 H244151 7.741 3.936 11.860 0.0910 -1.1576 0.7850 29193TIP3 OH244152 0.958 5.087 2.245 0.0269 0.2957 -0.2900 29193TIP3 H144153 0.960 5.172 2.289 -0.8472 0.5799 -0.7728 29193TIP3 H244154 1.050 5.065 2.230 0.2823 0.8559 0.3941 29194TIP3 OH244155 0.249 3.537 3.510 0.0818 -0.2929 -0.3073 29194TIP3 H144156 0.244 3.616 3.564 -0.4375 -0.9312 0.5982 29194TIP3 H244157 0.233 3.568 3.421 -0.3185 0.5903 0.0660 29195TIP3 OH244158 11.593 11.586 3.696 -0.0009 0.1536 0.4092 29195TIP3 H144159 11.573 11.604 3.788 -0.9325 -0.8952 0.4239 29195TIP3 H244160 11.681 11.623 3.683 0.4922 -0.4139 1.9363 29196TIP3 OH244161 1.617 1.623 11.827 -0.3898 -0.7111 -0.2222 29196TIP3 H144162 1.706 1.587 11.828 0.5834 1.5089 -1.3995 29196TIP3 H244163 1.592 1.629 11.919 2.4525 2.6112 0.5168 29197TIP3 OH244164 4.274 2.640 12.662 0.0267 0.4694 0.1767 29197TIP3 H144165 4.300 2.632 12.570 -0.7714 2.6639 -0.2867 29197TIP3 H244166 4.355 2.662 12.708 0.2008 0.6272 -0.1985 29198TIP3 OH244167 2.021 10.661 10.852 0.0351 0.1062 -0.0812 29198TIP3 H144168 1.996 10.606 10.778 -0.9181 1.5334 -0.8690 29198TIP3 H244169 2.045 10.745 10.812 -0.4920 0.9012 1.2170 29199TIP3 OH244170 7.685 7.457 0.303 -0.4756 -0.1605 0.4712 29199TIP3 H144171 7.617 7.399 0.270 0.5130 -0.7099 -0.6420 29199TIP3 H244172 7.724 7.409 0.376 -0.2676 -0.5006 0.1364 29200TIP3 OH244173 11.581 11.110 3.276 0.4013 0.4334 -0.0348 29200TIP3 H144174 11.651 11.085 3.215 0.5736 -1.2501 0.7999 29200TIP3 H244175 11.618 11.183 3.325 1.0112 0.5267 -0.6101 29201TIP3 OH244176 1.921 9.061 11.889 -0.3179 0.0836 0.2417 29201TIP3 H144177 1.916 9.119 11.965 0.5791 1.4785 -0.6920 29201TIP3 H244178 2.014 9.063 11.864 -0.4971 -0.7877 -0.5456 29202TIP3 OH244179 1.534 2.510 8.839 -0.7902 -0.3666 -0.7253 29202TIP3 H144180 1.624 2.492 8.811 -0.3386 0.0592 0.4286 29202TIP3 H244181 1.486 2.430 8.815 0.1938 -1.1912 -0.0594 29203TIP3 OH244182 0.306 0.591 1.443 -0.3475 0.3991 0.1752 29203TIP3 H144183 0.225 0.602 1.492 -0.5652 -0.8491 0.1276 29203TIP3 H244184 0.295 0.507 1.397 0.4531 0.8264 -0.8337 29204TIP3 OH244185 2.792 8.250 8.749 -0.1885 0.3639 0.3903 29204TIP3 H144186 2.700 8.224 8.747 -0.1556 0.2678 0.1656 29204TIP3 H244187 2.790 8.346 8.739 -0.2960 0.4297 1.0045 29205TIP3 OH244188 0.737 4.802 2.977 0.0586 0.5065 0.1471 29205TIP3 H144189 0.700 4.890 2.968 -0.8489 0.1123 -0.0831 29205TIP3 H244190 0.781 4.787 2.893 -0.0548 0.6139 0.0675 29206TIP3 OH244191 11.457 5.994 0.777 -0.5251 0.0939 0.5923 29206TIP3 H144192 11.377 5.991 0.828 -0.4710 0.2883 0.6900 29206TIP3 H244193 11.526 6.011 0.841 -0.3784 -0.2746 0.5372 29207TIP3 OH244194 10.320 7.109 1.608 -0.0370 -0.5970 0.3610 29207TIP3 H144195 10.354 7.113 1.518 0.3686 -1.2643 0.4757 29207TIP3 H244196 10.374 7.172 1.656 -1.5466 1.2626 -0.2373 29208TIP3 OH244197 7.428 0.636 12.043 -0.5016 -0.0432 0.3772 29208TIP3 H144198 7.416 0.620 11.949 1.6789 -0.5232 0.1136 29208TIP3 H244199 7.506 0.691 12.048 -1.9415 1.9950 1.8417 29209TIP3 OH244200 1.347 11.051 12.535 -0.3178 -0.1761 0.1371 29209TIP3 H144201 1.350 11.087 12.623 0.6594 1.1867 -0.4203 29209TIP3 H244202 1.295 11.113 12.484 1.0320 0.2776 -0.7440 29210TIP3 OH244203 2.631 7.723 4.733 -0.1305 0.2805 0.3678 29210TIP3 H144204 2.643 7.793 4.797 -1.6518 0.9151 0.0054 29210TIP3 H244205 2.555 7.674 4.767 -2.7479 2.2156 -2.2177 29211TIP3 OH244206 9.810 3.107 11.008 -0.1446 -0.3849 -0.1771 29211TIP3 H144207 9.795 3.087 10.916 -3.6488 1.4601 -0.1993 29211TIP3 H244208 9.880 3.171 11.009 -0.3349 -0.1286 -1.6292 29212TIP3 OH244209 0.703 11.030 1.858 0.0511 -0.2689 -0.2037 29212TIP3 H144210 0.666 11.038 1.946 -1.1809 -1.2800 -0.6031 29212TIP3 H244211 0.786 10.984 1.870 0.1018 -0.0023 0.4733 29213TIP3 OH244212 2.603 10.870 11.436 0.0657 -0.2422 0.0490 29213TIP3 H144213 2.604 10.807 11.507 -0.2519 0.0341 0.2991 29213TIP3 H244214 2.526 10.847 11.384 0.1629 -0.2944 -0.0750 29214TIP3 OH244215 6.507 7.422 2.252 0.0215 -0.6757 -0.2334 29214TIP3 H144216 6.498 7.474 2.331 -0.3162 2.5534 -2.1941 29214TIP3 H244217 6.434 7.360 2.256 0.7173 -1.4469 2.4420 29215TIP3 OH244218 4.041 2.941 10.397 0.0665 0.6203 -0.1903 29215TIP3 H144219 4.116 2.990 10.363 0.0960 0.1782 -0.7681 29215TIP3 H244220 3.983 2.932 10.322 -1.1581 2.0355 0.5357 29216TIP3 OH244221 10.665 3.567 10.364 -0.1648 -0.2230 0.4103 29216TIP3 H144222 10.704 3.631 10.304 -1.3464 0.4122 0.2944 29216TIP3 H244223 10.662 3.612 10.448 -2.4934 0.5509 -0.0120 29217TIP3 OH244224 0.329 4.191 4.579 0.9899 -0.6605 0.4589 29217TIP3 H144225 0.337 4.140 4.660 -2.7671 0.4432 1.7534 29217TIP3 H244226 0.346 4.281 4.606 -1.5152 -0.0984 0.4745 29218TIP3 OH244227 0.549 3.011 0.483 0.1511 -0.6054 -0.0175 29218TIP3 H144228 0.498 3.089 0.464 0.7698 -0.0636 0.4951 29218TIP3 H244229 0.484 2.941 0.490 -0.5442 0.0934 0.7707 29219TIP3 OH244230 0.751 1.322 11.895 0.1568 -0.4038 -0.3037 29219TIP3 H144231 0.761 1.244 11.840 -0.8546 -0.6677 -0.1297 29219TIP3 H244232 0.700 1.382 11.842 4.1431 1.8404 -2.0986 29220TIP3 OH244233 7.543 9.625 9.870 0.5559 -0.4846 0.2272 29220TIP3 H144234 7.460 9.664 9.842 2.3170 2.2292 -1.7626 29220TIP3 H244235 7.580 9.688 9.932 1.2784 -1.4593 0.8064 29221TIP3 OH244236 3.098 9.173 12.465 0.8228 0.0582 0.8685 29221TIP3 H144237 3.131 9.256 12.499 -2.5253 0.9735 2.3214 29221TIP3 H244238 3.025 9.151 12.523 -0.1768 -2.4468 -1.1646 29222TIP3 OH244239 11.222 1.252 11.914 -0.5010 -0.0993 0.1770 29222TIP3 H144240 11.196 1.281 11.827 -0.3884 -1.7395 -0.4388 29222TIP3 H244241 11.299 1.306 11.936 -0.0435 -0.2139 -1.0849 29223TIP3 OH244242 3.504 3.370 12.983 0.3565 0.1881 -0.8337 29223TIP3 H144243 3.583 3.318 12.993 -0.2331 -0.3918 1.6070 29223TIP3 H244244 3.433 3.311 13.012 -0.8974 0.9183 -2.2562 29224TIP3 OH244245 9.741 8.911 2.120 0.5654 0.1655 -0.2719 29224TIP3 H144246 9.726 9.002 2.146 0.5163 0.0915 -0.0359 29224TIP3 H244247 9.768 8.916 2.028 -1.0256 0.3076 -0.7664 29225TIP3 OH244248 10.000 8.114 10.349 0.1928 0.4415 -0.4814 29225TIP3 H144249 9.948 8.105 10.429 2.1320 -3.3571 0.6376 29225TIP3 H244250 9.938 8.100 10.278 -0.9915 0.2531 0.5549 29226TIP3 OH244251 9.766 11.733 10.350 0.3003 0.5933 0.1983 29226TIP3 H144252 9.823 11.723 10.274 0.0540 0.1672 0.0717 29226TIP3 H244253 9.705 11.802 10.325 1.2702 1.6514 0.6426 29227TIP3 OH244254 11.572 3.030 1.199 -0.5389 -0.2542 -0.4994 29227TIP3 H144255 11.608 3.085 1.130 -1.5571 0.1916 -0.6960 29227TIP3 H244256 11.648 2.991 1.242 0.2855 2.0455 0.2806 29228TIP3 OH244257 0.851 2.777 12.343 0.4458 0.5126 0.0103 29228TIP3 H144258 0.937 2.746 12.371 0.4190 0.4155 -0.0145 29228TIP3 H244259 0.864 2.869 12.320 0.7954 0.1929 -1.1174 29229TIP3 OH244260 1.194 10.726 8.224 0.7957 -0.3840 0.3535 29229TIP3 H144261 1.235 10.658 8.170 0.4846 -1.4295 1.3810 29229TIP3 H244262 1.111 10.688 8.251 0.2497 0.7361 0.3109 29230TIP3 OH244263 8.276 10.474 1.733 -0.2732 0.5404 0.1165 29230TIP3 H144264 8.280 10.398 1.792 -3.6175 -1.6320 -2.0809 29230TIP3 H244265 8.301 10.440 1.648 -1.2165 2.0473 -0.8166 29231TIP3 OH244266 5.924 8.861 8.477 -0.0543 0.3570 0.1154 29231TIP3 H144267 5.934 8.771 8.508 1.1185 0.5191 0.2532 29231TIP3 H244268 5.861 8.901 8.538 3.0744 1.0417 3.2353 29232TIP3 OH244269 9.731 2.351 11.660 -0.1697 -0.0396 0.3099 29232TIP3 H144270 9.698 2.439 11.678 -0.9430 -0.5103 1.2039 29232TIP3 H244271 9.655 2.301 11.632 0.3215 -0.3655 -0.5104 29233TIP3 OH244272 2.018 7.649 11.143 0.1762 0.1532 -0.2396 29233TIP3 H144273 2.083 7.656 11.213 0.8886 0.9548 -0.9574 29233TIP3 H244274 2.062 7.601 11.073 -0.2167 0.1650 -0.5026 29234TIP3 OH244275 0.016 9.152 0.432 0.7175 -0.8314 -0.0432 29234TIP3 H144276 0.109 9.139 0.414 1.3014 -0.4854 2.3635 29234TIP3 H244277 0.014 9.220 0.500 -1.1230 -2.3309 1.5336 29235TIP3 OH244278 6.153 4.304 3.240 0.0643 0.2742 -0.3006 29235TIP3 H144279 6.190 4.391 3.251 1.0323 -0.2329 0.7339 29235TIP3 H244280 6.093 4.293 3.314 0.7508 -0.3013 0.1957 29236TIP3 OH244281 0.176 3.945 0.837 0.4004 0.5336 0.1471 29236TIP3 H144282 0.132 3.930 0.754 -0.0066 0.3088 0.3965 29236TIP3 H244283 0.173 4.039 0.851 2.2530 0.8273 -1.0492 29237TIP3 OH244284 9.994 3.173 11.362 0.7073 -0.3201 -0.2374 29237TIP3 H144285 9.915 3.219 11.390 0.4568 -0.1211 -1.2071 29237TIP3 H244286 10.036 3.145 11.443 -0.8894 -1.3372 0.2981 29238TIP3 OH244287 6.301 6.017 11.825 -0.6162 0.0868 0.6149 29238TIP3 H144288 6.308 5.949 11.891 -1.7491 0.6424 1.3497 29238TIP3 H244289 6.241 5.982 11.760 -0.9107 0.2336 0.8055 29239TIP3 OH244290 0.426 2.055 0.548 0.1892 -0.1840 -0.4818 29239TIP3 H144291 0.417 2.099 0.632 -1.2813 -0.1344 -0.6414 29239TIP3 H244292 0.446 1.964 0.571 2.0343 0.2488 -0.1423 29240TIP3 OH244293 8.505 9.734 8.996 0.2751 0.0813 0.4645 29240TIP3 H144294 8.465 9.816 8.967 -0.4890 -0.2721 0.4913 29240TIP3 H244295 8.441 9.696 9.057 0.0008 -1.1584 -0.5469 29241TIP3 OH244296 0.342 4.790 11.761 -0.2617 0.2763 -0.0007 29241TIP3 H144297 0.303 4.722 11.706 -1.5999 1.2402 -0.2971 29241TIP3 H244298 0.367 4.745 11.841 1.0267 -1.0129 -1.0640 29242TIP3 OH244299 9.924 0.367 9.661 -0.2501 -0.7788 0.1618 29242TIP3 H144300 9.948 0.308 9.733 -0.8115 -0.5094 0.5798 29242TIP3 H244301 9.871 0.435 9.703 0.3457 0.0051 -0.3159 29243TIP3 OH244302 3.216 7.413 13.084 -0.6969 -0.0024 0.1542 29243TIP3 H144303 3.228 7.454 13.170 -0.8151 0.4608 -0.0511 29243TIP3 H244304 3.127 7.378 13.087 -1.6329 2.1219 -0.6394 29244TIP3 OH244305 4.922 11.564 10.469 -0.0195 0.0083 -0.0661 29244TIP3 H144306 4.893 11.507 10.540 1.1709 -1.0588 -0.3994 29244TIP3 H244307 4.894 11.518 10.389 1.0338 -0.1658 -0.3411 29245TIP3 OH244308 7.742 9.119 1.038 0.2877 0.7090 0.5319 29245TIP3 H144309 7.651 9.119 1.068 0.7599 -0.4463 2.1370 29245TIP3 H244310 7.750 9.196 0.982 -2.1200 -0.1538 -1.1425 29246TIP3 OH244311 0.457 10.246 0.241 -0.1855 -0.4027 -0.1217 29246TIP3 H144312 0.515 10.213 0.171 0.9215 -0.3403 0.7362 29246TIP3 H244313 0.517 10.289 0.302 -1.2023 -0.0126 0.6125 29247TIP3 OH244314 0.285 9.219 10.865 -0.6959 0.0748 0.2645 29247TIP3 H144315 0.341 9.290 10.898 0.4860 0.3110 -2.0443 29247TIP3 H244316 0.196 9.251 10.877 -0.1931 2.0641 -0.8088 29248TIP3 OH244317 0.943 4.719 12.639 0.2327 -0.8029 -0.0424 29248TIP3 H144318 0.850 4.740 12.648 0.5856 -0.2481 4.5972 29248TIP3 H244319 0.986 4.803 12.625 0.3063 -0.2859 2.7209 29249TIP3 OH244320 5.072 0.733 10.558 0.8739 0.1746 -0.5299 29249TIP3 H144321 5.100 0.820 10.528 0.9782 0.6900 0.9609 29249TIP3 H244322 5.148 0.699 10.607 1.2367 -1.2425 -2.0110 29250TIP3 OH244323 6.961 1.729 4.651 0.6905 -0.1535 0.4822 29250TIP3 H144324 6.923 1.807 4.690 -0.8506 -0.6351 0.0307 29250TIP3 H244325 6.914 1.656 4.692 0.0210 -0.7258 -1.2023 29251TIP3 OH244326 5.026 11.108 13.112 -0.1116 0.0554 -0.2013 29251TIP3 H144327 4.997 11.181 13.166 4.2304 1.1766 1.0355 29251TIP3 H244328 5.050 11.040 13.174 1.5518 -0.0080 -0.8368 29252TIP3 OH244329 4.776 8.533 4.150 0.2855 -0.6305 -0.0712 29252TIP3 H144330 4.792 8.575 4.234 -1.3594 1.0013 -0.5318 29252TIP3 H244331 4.766 8.440 4.171 0.8295 -0.3835 1.3858 29253TIP3 OH244332 11.313 3.751 8.962 0.0859 -0.2809 0.3569 29253TIP3 H144333 11.256 3.737 9.038 -1.1631 0.2316 -0.4560 29253TIP3 H244334 11.323 3.846 8.956 1.1858 -0.3688 0.5820 29254TIP3 OH244335 1.032 3.535 10.021 0.2932 0.0728 -0.2160 29254TIP3 H144336 1.104 3.587 9.985 -0.9832 -0.4632 -4.0077 29254TIP3 H244337 1.065 3.504 10.106 4.1635 0.6128 -1.3102 29255TIP3 OH244338 1.385 5.904 12.671 -0.1401 0.5964 0.8185 29255TIP3 H144339 1.332 5.878 12.596 0.1402 1.0239 0.4729 29255TIP3 H244340 1.335 5.975 12.712 -0.8854 -0.4137 1.7393 29256TIP3 OH244341 7.639 9.328 0.602 0.1926 0.1723 -0.1442 29256TIP3 H144342 7.566 9.374 0.644 0.0450 1.8009 -2.0252 29256TIP3 H244343 7.620 9.336 0.508 1.5385 -1.5349 -0.6012 29257TIP3 OH244344 3.531 10.534 2.938 0.1415 0.3616 1.1056 29257TIP3 H144345 3.608 10.528 2.881 -0.5061 -0.3603 0.2802 29257TIP3 H244346 3.491 10.447 2.933 -1.2528 0.9928 0.7508 29258TIP3 OH244347 7.279 4.240 9.161 0.2861 -0.2488 -0.0118 29258TIP3 H144348 7.325 4.321 9.140 -0.3389 0.2101 0.3524 29258TIP3 H244349 7.189 4.267 9.177 0.1488 -0.9705 0.4723 29259TIP3 OH244350 2.667 4.881 11.863 0.1114 -0.6930 -0.2930 29259TIP3 H144351 2.590 4.828 11.842 0.9872 -3.3251 2.4191 29259TIP3 H244352 2.734 4.853 11.802 -0.2642 -0.5203 -0.7868 29260TIP3 OH244353 4.528 9.692 4.424 0.1266 -0.1529 -0.2620 29260TIP3 H144354 4.554 9.752 4.494 -1.5929 0.3915 -0.0445 29260TIP3 H244355 4.540 9.605 4.461 -2.1023 0.1333 1.2823 29261TIP3 OH244356 9.195 5.048 1.624 0.1515 0.2465 0.0817 29261TIP3 H144357 9.177 5.091 1.540 2.6628 2.9762 0.7601 29261TIP3 H244358 9.278 5.003 1.609 1.0375 1.4264 1.2490 29262TIP3 OH244359 11.572 4.967 11.563 0.3199 -0.5684 0.4437 29262TIP3 H144360 11.501 4.942 11.504 -0.7184 2.0891 0.4166 29262TIP3 H244361 11.567 5.063 11.568 1.6018 -0.5218 3.3121 29263TIP3 OH244362 0.695 11.137 3.299 -0.1702 0.2579 -0.2975 29263TIP3 H144363 0.648 11.127 3.216 -0.9107 0.9814 0.0194 29263TIP3 H244364 0.763 11.202 3.280 -0.1145 0.1666 -0.4191 29264TIP3 OH244365 7.582 7.685 13.071 -0.4511 -0.0141 -0.1682 29264TIP3 H144366 7.651 7.662 13.132 -1.6966 -0.1292 1.2592 29264TIP3 H244367 7.539 7.761 13.111 0.2393 1.5377 -2.1491 29265TIP3 OH244368 5.236 6.476 9.516 -0.1374 0.2880 0.6308 29265TIP3 H144369 5.327 6.456 9.492 -0.6191 -1.1388 -0.1446 29265TIP3 H244370 5.221 6.564 9.483 0.8339 0.3729 0.3760 29266TIP3 OH244371 10.948 7.428 12.335 -0.3012 0.0493 0.0332 29266TIP3 H144372 10.982 7.361 12.277 -1.1264 -1.0065 0.7245 29266TIP3 H244373 10.919 7.499 12.277 -1.2164 -1.0220 -0.8531 29267TIP3 OH244374 6.951 0.071 9.488 -0.0655 0.1226 0.0618 29267TIP3 H144375 7.029 0.120 9.462 -0.4779 0.9469 0.3570 29267TIP3 H244376 6.911 0.124 9.557 -1.3207 0.1300 -0.6399 29268TIP3 OH244377 10.003 0.832 9.441 0.4144 0.5515 -0.1693 29268TIP3 H144378 10.092 0.810 9.413 -0.6261 -0.9287 -2.7994 29268TIP3 H244379 9.949 0.764 9.401 -2.2166 3.1246 -1.3486 29269TIP3 OH244380 5.205 3.542 3.670 0.1747 0.1592 -0.7678 29269TIP3 H144381 5.147 3.547 3.594 -1.1269 1.4840 0.2619 29269TIP3 H244382 5.176 3.464 3.718 -1.0347 1.0032 -0.0791 29270TIP3 OH244383 11.448 7.080 7.506 -0.2272 0.4536 0.0962 29270TIP3 H144384 11.451 6.987 7.485 -1.3933 -0.1039 2.1722 29270TIP3 H244385 11.540 7.103 7.523 0.0156 -0.4238 0.0321 29271TIP3 OH244386 5.779 0.050 0.076 -0.0605 0.1965 -0.7100 29271TIP3 H144387 5.813 0.083 -0.007 1.4202 0.8409 0.1231 29271TIP3 H244388 5.687 0.077 0.076 0.3762 1.7992 -1.3403 29272TIP3 OH244389 5.921 1.133 11.960 -0.9222 -0.3552 0.1511 29272TIP3 H144390 5.871 1.081 12.022 -0.6308 -2.1369 -1.0280 29272TIP3 H244391 5.926 1.079 11.881 -0.4304 1.3945 -1.1013 29273TIP3 OH244392 7.268 8.233 8.479 -0.3399 0.5157 -0.1246 29273TIP3 H144393 7.328 8.160 8.465 0.6616 1.3393 -0.2599 29273TIP3 H244394 7.196 8.218 8.418 1.5582 1.4611 -2.7893 29274TIP3 OH244395 11.299 10.790 10.886 0.3024 0.0731 0.2780 29274TIP3 H144396 11.356 10.845 10.938 -0.1899 0.0351 0.8690 29274TIP3 H244397 11.225 10.770 10.944 -1.1913 1.5751 -1.0035 29275TIP3 OH244398 9.427 0.442 10.383 0.0268 0.4665 0.5569 29275TIP3 H144399 9.504 0.474 10.431 0.1988 -1.0391 1.3574 29275TIP3 H244400 9.461 0.417 10.297 0.0483 1.5779 0.2296 29276TIP3 OH244401 2.571 4.591 1.108 -0.8036 0.4259 -0.0216 29276TIP3 H144402 2.581 4.613 1.016 -1.5606 -2.0328 -0.7631 29276TIP3 H244403 2.655 4.613 1.148 0.7463 -1.5182 -2.0123 29277TIP3 OH244404 7.427 5.415 12.370 0.1145 0.0533 0.1015 29277TIP3 H144405 7.360 5.475 12.403 -0.1874 -0.2319 0.0136 29277TIP3 H244406 7.409 5.332 12.415 -0.1858 -0.2867 -0.6345 29278TIP3 OH244407 3.066 1.326 3.092 -0.1477 0.6103 -0.6732 29278TIP3 H144408 3.049 1.389 3.161 -0.2384 0.0771 -0.1991 29278TIP3 H244409 3.147 1.281 3.119 -0.9425 -0.5774 -0.1792 29279TIP3 OH244410 3.597 4.948 11.313 0.1168 -0.0572 -0.3619 29279TIP3 H144411 3.683 4.979 11.341 -0.0445 -0.2825 0.4193 29279TIP3 H244412 3.537 4.979 11.381 -0.2440 -0.8966 -0.2821 29280TIP3 OH244413 6.533 11.229 11.504 -0.1539 -0.1433 -0.3210 29280TIP3 H144414 6.502 11.252 11.592 -1.4821 0.1371 -0.8265 29280TIP3 H244415 6.591 11.155 11.518 1.2785 1.1415 0.9860 29281TIP3 OH244416 3.735 7.151 12.670 -0.1848 -0.3683 0.4940 29281TIP3 H144417 3.665 7.128 12.608 -0.1773 0.3516 0.2121 29281TIP3 H244418 3.698 7.130 12.756 0.2221 -2.4706 0.2138 29282TIP3 OH244419 4.462 0.767 9.919 -0.2692 -0.5473 0.1095 29282TIP3 H144420 4.506 0.818 9.987 0.4994 -0.2738 -0.5760 29282TIP3 H244421 4.372 0.759 9.949 -0.4830 1.4595 0.1185 29283TIP3 OH244422 3.176 10.299 1.247 -0.6978 0.5359 -0.5855 29283TIP3 H144423 3.261 10.337 1.226 -1.0490 1.6194 -0.1301 29283TIP3 H244424 3.157 10.241 1.174 0.0280 0.9751 -1.1403 29284TIP3 OH244425 10.364 4.811 1.952 0.4568 0.1417 0.3090 29284TIP3 H144426 10.388 4.777 1.866 -2.2030 0.4224 -0.6414 29284TIP3 H244427 10.411 4.894 1.959 0.6299 0.1713 -0.9257 29285TIP3 OH244428 0.240 9.329 11.458 -0.0885 0.1560 0.0943 29285TIP3 H144429 0.251 9.301 11.367 -1.0307 0.4176 -0.1155 29285TIP3 H244430 0.148 9.355 11.463 -0.2991 -0.7829 1.3808 29286TIP3 OH244431 11.509 1.666 3.985 0.2772 -0.1513 -0.0209 29286TIP3 H144432 11.470 1.750 3.959 1.0677 0.3109 0.2348 29286TIP3 H244433 11.541 1.629 3.902 -1.3099 -0.8726 -0.3332 29287TIP3 OH244434 9.582 0.647 3.107 0.3717 0.3040 0.3579 29287TIP3 H144435 9.497 0.680 3.137 -0.1040 0.6773 -1.2847 29287TIP3 H244436 9.622 0.721 3.062 1.1556 -0.1407 0.3062 29288TIP3 OH244437 4.932 2.764 12.132 -0.2009 -0.8317 -0.2514 29288TIP3 H144438 4.888 2.689 12.091 0.8873 -1.7510 0.2058 29288TIP3 H244439 5.009 2.779 12.078 0.1998 -0.7917 0.3307 29289TIP3 OH244440 11.160 10.030 8.709 0.4012 0.4928 -0.7955 29289TIP3 H144441 11.141 9.998 8.621 1.1515 2.7667 -1.8573 29289TIP3 H244442 11.104 10.107 8.719 -0.0282 0.0027 0.9367 29290TIP3 OH244443 10.148 8.690 -0.011 -0.3176 0.3167 0.4050 29290TIP3 H144444 10.214 8.637 0.034 0.8155 1.1334 -0.2401 29290TIP3 H244445 10.166 8.779 0.017 -0.9311 0.5938 -0.0618 29291TIP3 OH244446 5.412 0.671 5.142 0.4456 0.1744 -0.4478 29291TIP3 H144447 5.492 0.700 5.184 0.7029 1.1602 -1.5632 29291TIP3 H244448 5.397 0.734 5.072 -0.6120 -0.7187 -1.0725 29292TIP3 OH244449 2.419 3.412 4.612 -0.5134 -0.0640 -0.6012 29292TIP3 H144450 2.342 3.376 4.656 -1.2406 0.4064 -1.4568 29292TIP3 H244451 2.488 3.406 4.677 -0.8660 -1.9759 -0.3330 29293TIP3 OH244452 6.667 0.584 8.662 0.0180 -0.0105 -0.1096 29293TIP3 H144453 6.652 0.538 8.745 1.8499 -0.8326 -0.1864 29293TIP3 H244454 6.602 0.654 8.662 0.2096 0.2573 2.2217 29294TIP3 OH244455 11.820 5.022 1.488 -0.2336 0.1077 0.5331 29294TIP3 H144456 11.724 5.013 1.491 -0.3058 -1.6818 -2.6917 29294TIP3 H244457 11.839 5.040 1.396 2.6319 -2.1100 0.5567 29295TIP3 OH244458 9.409 4.710 9.432 0.6155 -0.7863 0.5426 29295TIP3 H144459 9.447 4.689 9.517 0.7187 2.3205 1.3819 29295TIP3 H244460 9.477 4.758 9.386 0.6866 -2.7069 -1.5432 29296TIP3 OH244461 6.473 6.855 10.916 -0.3293 -0.3521 0.4927 29296TIP3 H144462 6.408 6.790 10.888 -0.7776 -0.3707 1.5384 29296TIP3 H244463 6.469 6.854 11.012 0.2097 0.6638 0.5404 29297TIP3 OH244464 1.932 5.240 10.132 0.2938 0.0421 0.4620 29297TIP3 H144465 1.876 5.186 10.076 -0.6666 1.1195 0.3560 29297TIP3 H244466 2.013 5.190 10.139 -0.1120 -0.8251 -0.6608 29298TIP3 OH244467 3.391 5.052 11.457 -0.0410 -0.3312 -0.2490 29298TIP3 H144468 3.313 5.100 11.429 -0.5963 -0.9584 0.1583 29298TIP3 H244469 3.357 4.988 11.521 0.7493 -0.8699 -0.3555 29299TIP3 OH244470 1.465 7.772 9.826 -0.7432 1.0999 -0.0220 29299TIP3 H144471 1.438 7.683 9.847 2.4027 0.4958 2.0936 29299TIP3 H244472 1.518 7.764 9.747 0.0776 0.9554 0.5325 29300TIP3 OH244473 2.064 4.391 0.706 -0.4229 0.4636 0.7267 29300TIP3 H144474 2.100 4.410 0.620 -2.1751 0.6402 0.0044 29300TIP3 H244475 2.138 4.404 0.766 1.5526 -2.1110 -0.9407 29301TIP3 OH244476 10.064 5.570 9.211 -0.4498 0.2010 0.2763 29301TIP3 H144477 10.089 5.503 9.148 -0.6308 -0.5624 0.9975 29301TIP3 H244478 10.144 5.588 9.261 0.6552 3.2207 -2.2285 29302TIP3 OH244479 9.087 1.631 2.997 -0.1573 0.3745 -0.2044 29302TIP3 H144480 9.080 1.652 2.904 -0.5542 0.8853 -0.0642 29302TIP3 H244481 9.128 1.708 3.036 0.1105 0.1161 0.0252 29303TIP3 OH244482 3.669 7.830 10.141 0.5851 0.8788 -0.0854 29303TIP3 H144483 3.585 7.804 10.180 0.9027 -0.6946 -0.3857 29303TIP3 H244484 3.647 7.860 10.053 0.3510 0.3441 -0.2088 29304TIP3 OH244485 6.467 5.000 2.665 0.0489 0.3817 0.1112 29304TIP3 H144486 6.424 4.915 2.671 0.6724 -0.5164 -4.3692 29304TIP3 H244487 6.403 5.062 2.701 -1.0932 -1.7477 2.0020 29305TIP3 OH244488 6.343 5.549 1.568 0.5383 -0.0392 0.3337 29305TIP3 H144489 6.331 5.633 1.523 -0.0806 0.9211 2.1577 29305TIP3 H244490 6.325 5.483 1.501 -1.7427 1.3056 -0.5138 29306TIP3 OH244491 10.809 1.988 11.155 0.0382 0.0291 0.3061 29306TIP3 H144492 10.721 2.012 11.183 -0.0136 -1.2472 1.2959 29306TIP3 H244493 10.796 1.933 11.078 0.0850 1.5448 -0.8276 29307TIP3 OH244494 3.795 2.418 1.358 0.1476 0.2692 -0.0459 29307TIP3 H144495 3.736 2.397 1.286 0.6544 0.8176 -0.6442 29307TIP3 H244496 3.838 2.335 1.379 -1.3292 -0.3010 0.8920 29308TIP3 OH244497 11.714 6.981 11.273 0.6880 -0.6253 -0.1374 29308TIP3 H144498 11.785 6.932 11.314 -0.4384 -1.6929 0.5901 29308TIP3 H244499 11.691 7.048 11.338 0.9788 -0.3118 -0.3525 29309TIP3 OH244500 6.421 9.197 0.971 0.8531 -0.2783 0.3950 29309TIP3 H144501 6.419 9.191 0.875 1.7571 -0.1411 0.3593 29309TIP3 H244502 6.328 9.201 0.996 0.6086 1.0099 -0.5577 29310TIP3 OH244503 8.519 5.587 11.108 0.4347 -0.1775 0.0967 29310TIP3 H144504 8.476 5.670 11.089 0.4850 -0.6078 -2.1227 29310TIP3 H244505 8.447 5.524 11.115 0.4426 -0.0919 1.0343 29311TIP3 OH244506 4.608 5.244 4.645 -0.0342 -0.0843 -0.2794 29311TIP3 H144507 4.687 5.250 4.592 0.4096 0.9837 0.4673 29311TIP3 H244508 4.623 5.304 4.717 -2.9040 2.9044 -1.9040 29312TIP3 OH244509 11.352 1.156 12.424 0.0561 0.0142 -0.2065 29312TIP3 H144510 11.296 1.148 12.347 1.8162 2.1462 -1.8609 29312TIP3 H244511 11.437 1.120 12.396 1.0367 1.8103 0.2991 29313TIP3 OH244512 6.046 5.831 0.439 -0.2678 -0.3520 0.2263 29313TIP3 H144513 5.957 5.866 0.447 -0.2520 -0.2469 -0.0570 29313TIP3 H244514 6.037 5.756 0.380 -0.0890 -0.0476 -0.1911 29314TIP3 OH244515 3.987 2.002 3.997 -0.2005 0.1393 0.3386 29314TIP3 H144516 3.940 2.059 4.058 -0.3851 -0.5089 0.8111 29314TIP3 H244517 3.919 1.962 3.944 0.0374 1.9685 -1.4748 29315TIP3 OH244518 7.789 2.997 1.431 0.1364 0.7717 -0.0468 29315TIP3 H144519 7.719 3.035 1.378 1.6831 3.1550 -0.5295 29315TIP3 H244520 7.746 2.969 1.512 -1.7466 -0.1052 -1.2926 29316TIP3 OH244521 10.738 7.559 1.078 -0.5379 0.0199 0.2502 29316TIP3 H144522 10.701 7.561 0.990 -0.3335 1.1097 0.1689 29316TIP3 H244523 10.739 7.651 1.106 0.6380 -0.1469 0.8558 29317TIP3 OH244524 6.261 3.378 12.780 -0.0571 0.2482 0.3387 29317TIP3 H144525 6.277 3.473 12.777 -0.1559 0.3519 2.2901 29317TIP3 H244526 6.348 3.339 12.784 0.0671 0.1166 -2.0499 29318TIP3 OH244527 3.874 7.229 2.535 0.0220 0.1000 -0.8159 29318TIP3 H144528 3.935 7.268 2.472 0.5497 -0.2906 -0.5539 29318TIP3 H244529 3.801 7.290 2.539 1.8785 2.3995 1.3952 29319TIP3 OH244530 0.518 7.248 8.813 0.0029 -0.3254 0.0511 29319TIP3 H144531 0.504 7.187 8.886 0.5859 -0.8458 -0.2530 29319TIP3 H244532 0.436 7.246 8.764 -0.0922 -0.6360 0.2179 29320TIP3 OH244533 6.095 7.422 1.030 -0.2916 0.1727 0.3400 29320TIP3 H144534 6.138 7.472 0.961 -0.5988 1.1989 0.8690 29320TIP3 H244535 6.112 7.472 1.110 1.6943 -1.9885 1.3639 29321TIP3 OH244536 4.124 3.368 0.440 0.0697 -0.2754 -0.0889 29321TIP3 H144537 4.153 3.282 0.409 0.4330 -0.1085 -0.2201 29321TIP3 H244538 4.071 3.403 0.368 0.2869 -0.2041 -0.2132 29322TIP3 OH244539 3.247 3.134 3.541 0.4942 0.1499 0.2399 29322TIP3 H144540 3.306 3.175 3.605 0.8254 -0.9480 0.6679 29322TIP3 H244541 3.159 3.152 3.574 0.6515 0.0337 0.7393 29323TIP3 OH244542 2.595 8.143 3.795 -0.7345 0.0922 -0.0345 29323TIP3 H144543 2.629 8.230 3.818 0.4273 -0.4684 0.4335 29323TIP3 H244544 2.610 8.136 3.701 -0.2776 0.1719 0.0282 29324TIP3 OH244545 5.376 10.825 12.968 -0.1204 0.1594 0.0220 29324TIP3 H144546 5.428 10.870 13.035 -0.1803 1.8889 -1.0231 29324TIP3 H244547 5.415 10.738 12.961 1.0207 0.5612 1.0326 29325TIP3 OH244548 4.890 3.496 2.399 0.1487 -0.5964 -0.3860 29325TIP3 H144549 4.984 3.499 2.380 -0.0872 -1.2387 -1.7335 29325TIP3 H244550 4.869 3.402 2.402 -0.0281 -0.5475 2.2350 29326TIP3 OH244551 11.030 2.534 0.542 0.2064 0.0246 1.0613 29326TIP3 H144552 11.122 2.550 0.520 -0.1184 0.8345 0.2454 29326TIP3 H244553 11.031 2.519 0.636 1.2213 -0.3242 1.0133 29327TIP3 OH244554 1.091 0.346 9.386 0.5405 -0.2989 0.2104 29327TIP3 H144555 1.133 0.431 9.374 -2.1861 0.7728 -4.7216 29327TIP3 H244556 1.022 0.363 9.450 0.8026 0.8813 0.2100 29328TIP3 OH244557 5.815 0.436 10.496 -0.0302 -0.9311 -0.0654 29328TIP3 H144558 5.878 0.365 10.490 0.1610 -0.6639 -1.6824 29328TIP3 H244559 5.845 0.489 10.569 0.1485 -2.1884 0.7964 29329TIP3 OH244560 9.660 6.656 2.447 0.1108 -0.2553 0.0871 29329TIP3 H144561 9.582 6.664 2.393 0.6634 -0.4959 -0.7586 29329TIP3 H244562 9.667 6.740 2.492 0.1393 0.2743 -0.8857 29330TIP3 OH244563 6.683 7.907 12.397 -0.1542 0.7306 0.2298 29330TIP3 H144564 6.730 7.861 12.327 -0.1467 0.7356 0.2320 29330TIP3 H244565 6.612 7.952 12.352 -1.6395 -1.2198 0.4803 29331TIP3 OH244566 0.593 2.770 11.878 -0.7589 0.3243 -0.4659 29331TIP3 H144567 0.521 2.759 11.940 -1.1041 -0.9473 -1.0349 29331TIP3 H244568 0.561 2.834 11.815 -0.8136 0.8486 0.0977 29332TIP3 OH244569 9.612 6.728 0.607 -0.1395 0.5723 -0.3371 29332TIP3 H144570 9.606 6.737 0.702 -2.2343 -0.7825 -0.2902 29332TIP3 H244571 9.522 6.730 0.577 0.4331 -0.0430 -2.2112 29333TIP3 OH244572 5.553 3.642 11.269 0.0344 0.3110 0.4312 29333TIP3 H144573 5.463 3.673 11.271 -0.7727 -1.7184 -1.0769 29333TIP3 H244574 5.605 3.717 11.299 -2.1295 1.4628 1.5143 29334TIP3 OH244575 9.242 1.817 3.628 0.4013 0.4933 0.2669 29334TIP3 H144576 9.309 1.753 3.605 0.4795 0.9764 -0.9166 29334TIP3 H244577 9.206 1.845 3.544 -2.0977 -0.5793 0.8913 29335TIP3 OH244578 10.098 2.047 1.325 0.3672 -0.0236 0.1861 29335TIP3 H144579 10.049 1.999 1.257 -1.0410 -0.1806 1.2647 29335TIP3 H244580 10.128 1.979 1.385 2.1736 0.0478 -0.5754 29336TIP3 OH244581 3.941 9.473 2.110 -0.3974 0.2004 0.4565 29336TIP3 H144582 3.952 9.379 2.128 -1.5843 0.0390 0.4303 29336TIP3 H244583 3.885 9.476 2.032 1.1030 0.9321 -0.6398 29337TIP3 OH244584 1.957 3.528 10.195 0.4400 -0.0833 -0.0092 29337TIP3 H144585 1.867 3.540 10.226 0.7033 -0.5842 0.9694 29337TIP3 H244586 1.982 3.440 10.223 1.5063 0.3340 0.4266 29338TIP3 OH244587 9.972 3.563 1.243 -0.4249 -0.5887 -0.2312 29338TIP3 H144588 10.025 3.548 1.321 0.8384 -0.5494 -1.0573 29338TIP3 H244589 9.897 3.613 1.274 0.4971 0.1774 0.8232 29339TIP3 OH244590 5.588 11.361 10.236 -0.2422 -0.5468 -0.1674 29339TIP3 H144591 5.535 11.341 10.159 1.6351 0.4623 -1.8193 29339TIP3 H244592 5.556 11.447 10.265 -0.0777 -0.3105 -0.6630 29340TIP3 OH244593 6.199 4.643 4.285 0.4582 -0.2396 0.0495 29340TIP3 H144594 6.237 4.706 4.346 1.5093 -4.2373 4.0518 29340TIP3 H244595 6.109 4.674 4.271 0.6850 1.7564 2.3653 29341TIP3 OH244596 5.234 3.383 8.621 -0.3303 0.1759 -0.0161 29341TIP3 H144597 5.223 3.377 8.716 1.4569 1.0383 0.2862 29341TIP3 H244598 5.268 3.297 8.595 0.5178 0.3807 0.3653 29342TIP3 OH244599 6.032 5.485 9.967 0.3409 1.1522 -0.1004 29342TIP3 H144600 5.969 5.539 10.014 0.2910 1.5622 -0.6266 29342TIP3 H244601 6.008 5.494 9.875 1.5812 1.8637 -0.3702 29343TIP3 OH244602 5.426 0.272 11.604 0.0356 -0.1205 0.5713 29343TIP3 H144603 5.442 0.352 11.655 2.4227 -1.1646 1.5994 29343TIP3 H244604 5.409 0.205 11.669 -0.0765 -0.8311 -0.1799 29344TIP3 OH244605 9.545 2.975 10.131 -0.5205 0.6726 0.1180 29344TIP3 H144606 9.474 2.958 10.193 0.2032 -1.8960 0.3641 29344TIP3 H244607 9.625 2.962 10.182 0.1340 1.6864 -0.6058 29345TIP3 OH244608 11.077 7.990 3.442 -0.4183 -0.2791 -0.2380 29345TIP3 H144609 11.056 7.908 3.398 -0.0895 0.2307 -1.3750 29345TIP3 H244610 11.087 7.965 3.534 0.1408 -1.5948 -0.6227 29346TIP3 OH244611 8.521 1.386 0.106 -0.4138 0.1126 0.0843 29346TIP3 H144612 8.433 1.350 0.091 -0.0819 -0.7551 0.1696 29346TIP3 H244613 8.525 1.400 0.201 -0.6738 0.7430 0.0090 29347TIP3 OH244614 5.003 7.397 11.779 0.0321 0.1226 0.3101 29347TIP3 H144615 5.094 7.407 11.807 -0.9545 1.1005 3.5924 29347TIP3 H244616 4.994 7.304 11.761 1.3460 -0.2380 1.3359 29348TIP3 OH244617 0.918 3.718 10.342 -0.1822 0.0951 0.0591 29348TIP3 H144618 0.852 3.729 10.411 -1.7277 -0.3621 -1.2729 29348TIP3 H244619 0.894 3.636 10.299 -0.7814 1.5245 -2.5540 29349TIP3 OH244620 4.887 7.101 3.969 0.1697 0.5939 -0.7575 29349TIP3 H144621 4.891 7.116 4.063 1.2674 -2.4613 -0.2039 29349TIP3 H244622 4.978 7.112 3.940 0.5777 -2.0494 -0.7131 29350TIP3 OH244623 8.890 9.651 8.675 0.3736 0.3603 0.6429 29350TIP3 H144624 8.926 9.562 8.671 -1.9410 -0.6068 -1.2217 29350TIP3 H244625 8.937 9.699 8.607 0.6401 0.1538 0.6804 29351TIP3 OH244626 5.124 1.787 5.079 -0.2351 -0.5230 0.0924 29351TIP3 H144627 5.198 1.774 5.137 0.3164 -1.3191 -0.7619 29351TIP3 H244628 5.132 1.878 5.050 -0.7947 0.0354 1.6026 29352TIP3 OH244629 10.479 1.849 10.730 0.0648 0.2440 0.4376 29352TIP3 H144630 10.403 1.791 10.735 0.5138 -0.3229 0.9101 29352TIP3 H244631 10.450 1.922 10.676 -0.3555 -0.6538 -0.5730 29353TIP3 OH244632 3.762 7.959 3.551 -0.0435 0.0918 0.5379 29353TIP3 H144633 3.714 8.033 3.515 -0.4879 -0.4350 0.0156 29353TIP3 H244634 3.695 7.903 3.590 0.0114 -1.0634 -0.9270 29354TIP3 OH244635 1.815 11.483 11.091 -0.7834 -0.0665 0.5158 29354TIP3 H144636 1.797 11.545 11.162 2.5228 2.0015 -0.2218 29354TIP3 H244637 1.764 11.405 11.114 -1.1199 1.0501 4.3083 29355TIP3 OH244638 4.639 9.432 0.350 -0.7587 0.6997 -0.4695 29355TIP3 H144639 4.634 9.458 0.258 0.6675 1.1179 -0.4562 29355TIP3 H244640 4.644 9.337 0.348 -0.2424 0.7299 -0.8667 29356TIP3 OH244641 9.590 0.161 10.278 -0.0618 0.3081 0.7635 29356TIP3 H144642 9.513 0.127 10.232 1.2664 -0.1208 -1.2808 29356TIP3 H244643 9.645 0.197 10.209 1.0763 1.6705 2.3009 29357TIP3 OH244644 1.125 3.398 2.169 0.1616 -0.2720 -0.0440 29357TIP3 H144645 1.196 3.359 2.117 -0.5802 -1.6581 -0.0542 29357TIP3 H244646 1.083 3.323 2.212 0.6599 0.7972 2.4617 29358TIP3 OH244647 11.320 11.145 12.698 0.0169 -0.5013 -0.3546 29358TIP3 H144648 11.302 11.239 12.691 0.6637 -0.3727 -0.2999 29358TIP3 H244649 11.364 11.123 12.616 -0.6380 -0.8798 -0.6159 29359TIP3 OH244650 6.565 7.418 0.172 0.0109 -0.0659 -0.4136 29359TIP3 H144651 6.660 7.415 0.166 0.0724 0.1763 0.3588 29359TIP3 H244652 6.540 7.337 0.216 0.0239 0.7205 1.1120 29360TIP3 OH244653 7.287 4.711 10.148 0.7403 -0.3244 -0.4558 29360TIP3 H144654 7.241 4.658 10.082 -1.9661 0.3924 0.7437 29360TIP3 H244655 7.323 4.785 10.098 0.6826 -0.9332 -1.4422 29361TIP3 OH244656 9.204 5.474 9.261 0.4211 0.3631 0.1040 29361TIP3 H144657 9.143 5.492 9.332 1.2776 -0.2838 1.0304 29361TIP3 H244658 9.289 5.464 9.304 0.6398 -2.0414 -0.7489 29362TIP3 OH244659 9.333 11.593 2.521 0.0671 0.1104 -0.2540 29362TIP3 H144660 9.241 11.565 2.525 0.2655 -1.0636 -2.4043 29362TIP3 H244661 9.329 11.684 2.491 -0.3925 -0.6079 -2.5295 29363TIP3 OH244662 2.841 2.635 1.401 0.4133 -0.6643 0.4819 29363TIP3 H144663 2.784 2.562 1.425 2.3442 -1.2916 3.7321 29363TIP3 H244664 2.860 2.622 1.308 -2.1323 -2.1827 0.0828 29364TIP3 OH244665 7.191 0.577 10.373 0.0917 0.1236 0.3660 29364TIP3 H144666 7.218 0.650 10.317 -0.3774 -0.4272 -0.5958 29364TIP3 H244667 7.096 0.588 10.382 0.2279 0.5354 1.5545 29365TIP3 OH244668 9.044 5.254 9.115 -0.0589 -0.3438 0.0526 29365TIP3 H144669 9.107 5.307 9.164 -0.0891 -0.6103 0.3843 29365TIP3 H244670 9.044 5.169 9.160 -1.0253 -0.1875 0.3670 29366TIP3 OH244671 5.255 4.780 4.386 0.2415 0.6143 0.7069 29366TIP3 H144672 5.278 4.862 4.343 -3.0564 0.6974 -1.2499 29366TIP3 H244673 5.192 4.805 4.454 -0.5769 -0.2003 0.2792 29367TIP3 OH244674 8.185 11.790 11.155 0.1057 -0.3908 -0.5558 29367TIP3 H144675 8.263 11.774 11.102 0.7535 -0.2901 0.3477 29367TIP3 H244676 8.218 11.802 11.244 -0.6407 2.4139 -0.5544 29368TIP3 OH244677 8.891 11.734 0.257 0.2796 0.2313 0.2505 29368TIP3 H144678 8.803 11.712 0.227 0.1026 1.7643 -0.4243 29368TIP3 H244679 8.938 11.651 0.255 -0.4545 -0.1943 -1.8353 29369TIP3 OH244680 0.689 7.783 12.704 0.0432 -0.1781 -0.5242 29369TIP3 H144681 0.656 7.872 12.688 -0.0894 -0.3276 -1.0927 29369TIP3 H244682 0.764 7.796 12.762 -1.1535 0.1509 1.0389 29370TIP3 OH244683 9.179 4.684 11.685 -0.1624 0.3231 0.2242 29370TIP3 H144684 9.200 4.733 11.605 0.6427 1.1631 0.9382 29370TIP3 H244685 9.126 4.744 11.737 1.5628 0.7963 1.4926 29371TIP3 OH244686 4.237 10.979 2.904 -0.0810 -0.1993 -0.1445 29371TIP3 H144687 4.306 10.987 2.839 1.1993 -0.4151 1.1473 29371TIP3 H244688 4.253 11.051 2.965 -2.5990 1.3978 -1.2219 29372TIP3 OH244689 9.395 4.375 1.922 0.7260 0.3675 0.1909 29372TIP3 H144690 9.356 4.455 1.888 2.5372 1.1376 -0.1841 29372TIP3 H244691 9.473 4.362 1.869 0.9779 -1.1350 0.8775 29373TIP3 OH244692 4.165 7.312 1.351 0.4358 -0.4172 -1.0833 29373TIP3 H144693 4.125 7.226 1.338 -0.7129 -0.7971 3.2809 29373TIP3 H244694 4.227 7.299 1.423 -0.0882 2.4178 0.0079 29374TIP3 OH244695 10.478 1.719 10.403 -0.1854 0.0740 -0.5934 29374TIP3 H144696 10.531 1.772 10.344 0.1481 0.7152 0.2561 29374TIP3 H244697 10.526 1.720 10.486 0.3913 -2.4356 -0.7968 29375TIP3 OH244698 1.966 4.112 10.161 0.1819 -0.1298 -0.4540 29375TIP3 H144699 1.917 4.041 10.202 0.8308 -0.7696 -0.7623 29375TIP3 H244700 1.914 4.191 10.179 -1.1397 -0.8281 -1.0870 29376TIP3 OH244701 7.991 5.339 0.586 -0.1172 0.1809 -0.2471 29376TIP3 H144702 7.975 5.300 0.672 -0.9267 -0.8110 -0.8148 29376TIP3 H244703 8.085 5.331 0.573 -0.1217 -0.5682 0.1362 29377TIP3 OH244704 4.285 7.127 10.935 -0.5852 -0.1013 -0.0591 29377TIP3 H144705 4.240 7.099 11.014 -3.7874 -1.4246 -2.1339 29377TIP3 H244706 4.272 7.222 10.933 0.5660 0.1283 1.5009 29378TIP3 OH244707 0.095 9.654 12.978 -0.3462 0.0338 -0.5424 29378TIP3 H144708 0.126 9.705 13.053 0.7752 -3.2472 1.4390 29378TIP3 H244709 0.051 9.718 12.922 2.2469 3.4048 0.8829 29379TIP3 OH244710 2.394 7.017 9.000 0.4253 0.1709 -0.7760 29379TIP3 H144711 2.360 6.954 8.936 -2.7027 1.6013 -0.7104 29379TIP3 H244712 2.394 7.101 8.954 0.5622 0.8078 0.3513 29380TIP3 OH244713 1.470 2.251 1.976 0.3269 0.1627 0.3194 29380TIP3 H144714 1.462 2.335 2.022 -0.9218 0.3977 -0.2733 29380TIP3 H244715 1.491 2.275 1.886 1.0830 -0.2210 0.3882 29381TIP3 OH244716 9.571 2.955 4.434 0.0353 -0.2406 0.3983 29381TIP3 H144717 9.528 2.870 4.435 0.9651 -0.8789 -3.0484 29381TIP3 H244718 9.663 2.935 4.453 0.1109 0.1074 0.4079 29382TIP3 OH244719 8.503 4.230 3.559 1.0089 0.1710 0.1895 29382TIP3 H144720 8.498 4.325 3.572 -0.4600 0.1150 0.2950 29382TIP3 H244721 8.446 4.194 3.628 1.0333 -0.7354 -0.2558 29383TIP3 OH244722 7.584 2.449 0.846 -0.0362 0.4983 0.0863 29383TIP3 H144723 7.629 2.470 0.928 0.8241 -2.9500 0.6838 29383TIP3 H244724 7.495 2.425 0.872 -0.8741 2.7341 -0.5119 29384TIP3 OH244725 2.264 0.981 8.805 0.2301 0.2643 0.2281 29384TIP3 H144726 2.196 0.991 8.872 0.2809 0.2844 0.2771 29384TIP3 H244727 2.319 1.059 8.816 -1.2493 1.6350 -1.5496 29385TIP3 OH244728 4.647 4.734 2.110 0.2005 -0.4859 -0.1022 29385TIP3 H144729 4.696 4.657 2.139 0.9259 0.3782 1.0667 29385TIP3 H244730 4.652 4.731 2.014 0.6392 -1.6176 -0.0525 29386TIP3 OH244731 10.401 7.569 10.505 0.5111 -0.5764 -0.0904 29386TIP3 H144732 10.465 7.634 10.474 0.3092 -0.2859 0.1001 29386TIP3 H244733 10.333 7.569 10.438 -0.6224 1.0573 0.9889 29387TIP3 OH244734 2.446 7.461 1.205 0.2722 0.3249 -0.4561 29387TIP3 H144735 2.483 7.472 1.293 0.7063 -1.6154 -0.3502 29387TIP3 H244736 2.516 7.420 1.155 -0.0795 1.1371 -1.6591 29388TIP3 OH244737 1.162 4.376 10.698 -0.0126 0.6499 0.0355 29388TIP3 H144738 1.218 4.385 10.621 0.5537 -0.7617 0.2455 29388TIP3 H244739 1.112 4.296 10.681 -1.3784 1.4242 0.2392 29389TIP3 OH244740 8.010 11.495 2.936 0.3968 0.0033 -0.0066 29389TIP3 H144741 8.015 11.576 2.987 -1.7019 0.0526 0.1856 29389TIP3 H244742 8.012 11.426 3.002 -1.1705 0.0340 0.1074 29390TIP3 OH244743 10.428 5.002 11.676 -0.8176 -0.0385 0.8250 29390TIP3 H144744 10.442 5.005 11.771 0.3234 -0.9846 0.7070 29390TIP3 H244745 10.515 5.018 11.639 -1.0271 -0.8778 -0.0425 29391TIP3 OH244746 9.140 8.136 3.949 -0.1195 0.4762 0.4497 29391TIP3 H144747 9.061 8.095 3.984 0.1103 0.8492 1.4439 29391TIP3 H244748 9.210 8.108 4.008 0.2524 1.2614 0.3931 29392TIP3 OH244749 6.446 1.472 9.833 0.6856 -0.3749 -0.0051 29392TIP3 H144750 6.427 1.563 9.853 1.7919 -0.0276 -0.4364 29392TIP3 H244751 6.361 1.429 9.831 -0.5723 1.6346 -4.8177 29393TIP3 OH244752 0.721 0.546 3.042 -0.3598 0.0197 0.1370 29393TIP3 H144753 0.680 0.624 3.004 0.1262 -0.3688 -1.2447 29393TIP3 H244754 0.808 0.575 3.069 -0.2756 0.0247 -0.1355 29394TIP3 OH244755 4.534 4.778 3.980 -0.7152 0.4729 0.2657 29394TIP3 H144756 4.472 4.845 4.009 -0.3571 0.5334 0.8996 29394TIP3 H244757 4.619 4.819 3.989 -0.3688 -0.5477 2.0570 29395TIP3 OH244758 2.355 -0.016 2.630 0.2102 -0.0439 0.2072 29395TIP3 H144759 2.265 0.016 2.621 0.0371 -1.0390 -3.5189 29395TIP3 H244760 2.406 0.041 2.573 1.0926 -2.0325 -1.1286 29396TIP3 OH244761 0.361 1.450 9.903 -0.4374 0.2305 0.2517 29396TIP3 H144762 0.410 1.368 9.908 -0.9282 -0.0303 1.1043 29396TIP3 H244763 0.402 1.498 9.832 0.0515 -0.6305 -0.0707 29397TIP3 OH244764 0.999 11.753 10.579 -0.3149 0.2027 0.3962 29397TIP3 H144765 1.079 11.755 10.525 -1.5331 0.7930 -1.4888 29397TIP3 H244766 1.002 11.668 10.623 0.4129 -0.6295 -1.1702 29398TIP3 OH244767 4.754 0.791 11.998 -0.0756 -0.1753 0.4540 29398TIP3 H144768 4.760 0.882 11.971 -1.0884 0.0266 0.8506 29398TIP3 H244769 4.662 0.780 12.025 0.7028 -0.4655 3.3662 29399TIP3 OH244770 3.600 9.661 12.394 -0.3310 0.0145 0.5235 29399TIP3 H144771 3.648 9.743 12.382 0.9261 -0.6778 0.7321 29399TIP3 H244772 3.517 9.688 12.434 -0.9131 1.4227 -1.4357 29400TIP3 OH244773 8.436 6.063 12.030 -0.1222 0.3765 0.0601 29400TIP3 H144774 8.488 6.123 12.083 1.1757 -0.1017 -0.6368 29400TIP3 H244775 8.461 6.083 11.940 0.2352 -1.1096 -0.1936 29401TIP3 OH244776 10.438 9.465 7.968 -0.3234 0.5128 -0.6809 29401TIP3 H144777 10.414 9.470 7.875 0.4603 1.1522 -0.8612 29401TIP3 H244778 10.527 9.501 7.972 -0.4228 0.6830 0.3526 29402TIP3 OH244779 6.258 3.187 12.006 0.7287 -0.3824 0.0684 29402TIP3 H144780 6.234 3.162 11.917 0.7835 0.2192 -0.1196 29402TIP3 H244781 6.177 3.182 12.055 0.9483 -2.1143 0.3319 29403TIP3 OH244782 6.972 5.847 4.044 0.0518 0.4241 -0.1796 29403TIP3 H144783 6.913 5.772 4.034 2.4333 -1.5222 -0.6221 29403TIP3 H244784 6.950 5.883 4.130 -0.8977 -1.0384 0.2399 29404TIP3 OH244785 7.088 5.245 0.295 -0.1036 0.5166 -0.4431 29404TIP3 H144786 7.156 5.238 0.362 0.9452 1.8727 -1.3037 29404TIP3 H244787 7.127 5.206 0.217 -0.8936 -0.0495 -0.5620 29405TIP3 OH244788 10.117 7.438 9.987 0.3454 0.0309 0.5585 29405TIP3 H144789 10.211 7.454 9.994 0.2568 0.5615 0.5780 29405TIP3 H244790 10.104 7.407 9.897 0.3815 1.1587 0.1434 29406TIP3 OH244791 7.908 4.477 9.345 -0.2185 -0.2759 -0.1411 29406TIP3 H144792 7.996 4.515 9.354 -0.0483 -0.8692 0.8253 29406TIP3 H244793 7.900 4.459 9.251 0.3755 0.5047 -0.3584 29407TIP3 OH244794 8.148 8.337 1.843 -0.1417 -1.1110 -0.2812 29407TIP3 H144795 8.200 8.347 1.763 0.3556 0.5875 0.2121 29407TIP3 H244796 8.181 8.404 1.902 -2.4676 -0.3718 0.2918 29408TIP3 OH244797 3.412 9.540 1.159 0.2239 -0.0087 -0.6393 29408TIP3 H144798 3.336 9.556 1.104 0.6499 3.8297 -0.4069 29408TIP3 H244799 3.475 9.609 1.133 2.5033 -1.3090 1.0729 29409TIP3 OH244800 5.689 7.240 9.315 -0.0157 0.3617 -0.2057 29409TIP3 H144801 5.705 7.211 9.226 1.9846 0.2366 0.1477 29409TIP3 H244802 5.630 7.315 9.306 2.7756 2.5339 -1.9449 29410TIP3 OH244803 0.799 3.947 12.580 0.9878 -0.3284 0.2264 29410TIP3 H144804 0.882 3.975 12.620 0.6998 0.5645 0.2266 29410TIP3 H244805 0.746 3.917 12.653 1.2206 -0.6645 0.2585 29411TIP3 OH244806 7.530 9.944 4.361 0.1870 -0.1639 0.2946 29411TIP3 H144807 7.470 9.950 4.436 -1.7583 0.0520 -1.1969 29411TIP3 H244808 7.529 9.851 4.338 -1.4809 0.1764 -1.1581 29412TIP3 OH244809 11.603 4.227 7.965 0.1526 -0.1109 -0.2077 29412TIP3 H144810 11.605 4.230 7.869 3.7106 -0.3955 -0.2568 29412TIP3 H244811 11.593 4.318 7.992 1.0783 0.2058 -0.8891 29413TIP3 OH244812 1.021 2.642 12.104 -0.3101 -0.0828 -0.4053 29413TIP3 H144813 0.941 2.593 12.123 -0.7252 0.5089 -0.5965 29413TIP3 H244814 1.047 2.679 12.188 -1.0760 0.9457 -0.5925 29414TIP3 OH244815 9.519 9.467 13.035 0.2297 0.4927 -0.0228 29414TIP3 H144816 9.549 9.555 13.012 0.9941 0.2883 0.1879 29414TIP3 H244817 9.525 9.417 12.954 -0.4992 0.7012 -0.2194 29415TIP3 OH244818 2.034 1.400 2.490 0.0056 0.3513 -0.3065 29415TIP3 H144819 1.964 1.457 2.456 0.6226 0.3620 -1.6253 29415TIP3 H244820 2.039 1.329 2.426 0.2844 -0.3756 0.5176 29416TIP3 OH244821 3.664 6.955 9.457 -0.2261 -0.0445 -0.2324 29416TIP3 H144822 3.570 6.938 9.453 -0.2155 0.0784 -1.0735 29416TIP3 H244823 3.691 6.967 9.366 0.4341 0.8286 0.0564 29417TIP3 OH244824 3.942 3.050 2.338 -0.6943 -0.4347 0.2875 29417TIP3 H144825 3.946 3.120 2.273 0.2791 -0.7567 -0.0163 29417TIP3 H244826 3.854 3.056 2.374 -1.0035 0.2174 -0.5396 29418TIP3 OH244827 3.569 1.702 10.228 0.4418 0.0543 0.0356 29418TIP3 H144828 3.626 1.667 10.159 -0.5610 -0.4430 -0.5573 29418TIP3 H244829 3.613 1.678 10.309 0.9780 -0.4985 -0.4054 29419TIP3 OH244830 6.581 4.122 1.039 -0.2881 -0.1125 0.1024 29419TIP3 H144831 6.503 4.158 1.081 -0.5332 -0.6144 0.0829 29419TIP3 H244832 6.635 4.090 1.112 -0.2936 -0.1441 0.0927 29420TIP3 OH244833 7.676 3.724 0.531 -0.5950 -0.1318 -0.0208 29420TIP3 H144834 7.642 3.796 0.477 -0.2169 -0.0607 -0.1688 29420TIP3 H244835 7.667 3.647 0.475 1.4086 0.1930 -0.9081 29421TIP3 OH244836 8.209 9.979 2.523 -0.2257 -0.1127 0.3034 29421TIP3 H144837 8.245 10.044 2.583 -1.4496 1.5310 -0.6625 29421TIP3 H244838 8.261 9.901 2.539 2.7938 1.6700 0.0247 29422TIP3 OH244839 11.191 2.684 2.339 0.7924 0.1582 0.4767 29422TIP3 H144840 11.276 2.651 2.370 1.0431 -0.9455 -1.2228 29422TIP3 H244841 11.209 2.715 2.250 -0.5979 -0.2069 0.0468 29423TIP3 OH244842 5.231 7.217 1.023 -0.2575 0.7666 -0.3495 29423TIP3 H144843 5.162 7.277 1.052 -2.3204 -0.4725 -2.3873 29423TIP3 H244844 5.238 7.152 1.093 -0.7582 1.2179 0.1280 29424TIP3 OH244845 3.941 1.661 9.918 -0.4904 -0.0650 0.2797 29424TIP3 H144846 3.997 1.608 9.861 0.4164 0.8176 0.3322 29424TIP3 H244847 4.002 1.711 9.972 -1.3166 1.8261 -0.4878 29425TIP3 OH244848 7.518 6.663 8.042 0.2482 -0.2033 0.4480 29425TIP3 H144849 7.456 6.599 8.077 -0.0805 0.0412 0.3159 29425TIP3 H244850 7.515 6.736 8.104 1.8287 -0.9707 1.4995 29426TIP3 OH244851 7.399 7.074 0.782 -0.0493 -0.4553 0.3687 29426TIP3 H144852 7.315 7.059 0.825 -1.1951 0.6228 -1.3623 29426TIP3 H244853 7.424 7.162 0.808 -0.2589 -0.1732 -0.3749 29427TIP3 OH244854 2.690 8.678 4.248 -0.4141 0.3197 -0.4217 29427TIP3 H144855 2.643 8.619 4.306 -0.3448 -0.0132 -0.7032 29427TIP3 H244856 2.770 8.700 4.296 -1.2681 1.6418 0.4697 29428TIP3 OH244857 9.118 4.719 12.927 -0.1836 -0.1465 0.9218 29428TIP3 H144858 9.067 4.652 12.882 -0.4717 1.3894 -1.2141 29428TIP3 H244859 9.202 4.677 12.945 -0.8024 -1.4689 0.8464 29429TIP3 OH244860 3.286 10.256 10.193 -0.3175 0.8522 -0.4213 29429TIP3 H144861 3.376 10.225 10.181 -1.1184 -1.1350 -1.7687 29429TIP3 H244862 3.296 10.348 10.217 2.0727 0.6772 -0.4845 29430TIP3 OH244863 0.201 6.295 1.206 -0.3224 0.5358 0.4357 29430TIP3 H144864 0.180 6.341 1.287 -1.8698 -1.1742 1.0734 29430TIP3 H244865 0.231 6.208 1.234 1.3422 0.6678 -0.7606 29431TIP3 OH244866 2.840 1.906 3.350 0.3199 0.5631 -0.0563 29431TIP3 H144867 2.751 1.875 3.331 0.8342 -0.7996 -0.3604 29431TIP3 H244868 2.867 1.948 3.268 1.2915 -2.3530 -1.3755 29432TIP3 OH244869 6.446 10.948 9.696 0.1935 -0.0218 0.6505 29432TIP3 H144870 6.476 11.038 9.709 0.0262 0.2150 -0.4764 29432TIP3 H244871 6.526 10.898 9.678 0.2558 -0.0422 0.9829 29433TIP3 OH244872 9.892 0.200 1.076 -0.3167 0.6967 0.1218 29433TIP3 H144873 9.879 0.127 1.137 -0.0299 1.0251 0.5885 29433TIP3 H244874 9.987 0.203 1.063 -0.4019 0.4521 -0.5658 29434TIP3 OH244875 8.482 4.841 11.216 0.5760 0.3585 -0.2171 29434TIP3 H144876 8.388 4.856 11.210 0.5340 0.0014 -0.4631 29434TIP3 H244877 8.490 4.749 11.243 0.8097 0.9436 1.9341 29435TIP3 OH244878 0.246 9.725 9.325 -0.7795 0.2138 -0.1254 29435TIP3 H144879 0.312 9.746 9.392 -0.3393 -1.4731 0.0187 29435TIP3 H244880 0.205 9.645 9.357 0.1950 -1.2603 -2.3722 29436TIP3 OH244881 11.254 1.401 12.272 0.7843 0.1140 -0.1886 29436TIP3 H144882 11.275 1.447 12.354 -2.8593 -0.0995 1.0094 29436TIP3 H244883 11.179 1.448 12.237 0.2347 -1.7919 -1.7037 29437TIP3 OH244884 4.892 1.361 2.039 -0.0512 0.4508 0.7396 29437TIP3 H144885 4.957 1.346 2.107 -1.4692 -1.0836 1.8295 29437TIP3 H244886 4.812 1.384 2.086 -0.6099 1.1698 -0.5079 29438TIP3 OH244887 11.150 6.644 9.004 0.4322 -0.0043 0.0929 29438TIP3 H144888 11.137 6.586 9.079 0.7514 1.5604 1.4023 29438TIP3 H244889 11.134 6.732 9.038 -1.7456 0.6217 -2.2127 29439TIP3 OH244890 1.885 4.845 8.450 0.0255 -0.9876 -1.0706 29439TIP3 H144891 1.840 4.923 8.415 0.7313 -0.4580 -0.8270 29439TIP3 H244892 1.977 4.858 8.426 0.4884 -0.7591 0.6801 29440TIP3 OH244893 9.119 1.892 0.441 -0.7221 0.1534 0.6112 29440TIP3 H144894 9.171 1.969 0.418 -2.0191 0.6184 -1.0005 29440TIP3 H244895 9.178 1.837 0.492 0.8377 1.3485 0.1702 29441TIP3 OH244896 11.727 7.098 10.826 -0.5034 0.3083 -0.5523 29441TIP3 H144897 11.707 7.108 10.919 -2.1448 -1.2226 -0.6982 29441TIP3 H244898 11.821 7.082 10.823 -0.0279 2.4920 0.6281 29442TIP3 OH244899 2.501 5.494 0.710 0.0151 -0.0212 -0.2189 29442TIP3 H144900 2.439 5.454 0.771 -0.5052 0.0112 -0.7219 29442TIP3 H244901 2.540 5.566 0.760 0.1471 -0.4557 0.3204 29443TIP3 OH244902 11.411 6.355 4.730 -0.3239 0.0776 0.3542 29443TIP3 H144903 11.410 6.264 4.757 -0.1278 -0.0406 -0.0288 29443TIP3 H244904 11.356 6.358 4.652 1.9023 -0.2827 -1.3472 29444TIP3 OH244905 0.873 2.567 9.789 -0.2935 -0.4170 0.6635 29444TIP3 H144906 0.820 2.501 9.834 -1.5166 1.2307 1.8112 29444TIP3 H244907 0.814 2.642 9.780 0.9145 0.4056 -0.9258 29445TIP3 OH244908 4.812 1.927 1.773 -0.1208 -0.5662 0.7846 29445TIP3 H144909 4.886 1.870 1.794 1.3096 1.2326 0.8524 29445TIP3 H244910 4.850 1.998 1.720 -1.9036 0.1274 0.3536 29446TIP3 OH244911 2.958 7.224 10.234 -0.2071 0.4183 -0.0696 29446TIP3 H144912 2.911 7.141 10.245 -1.4602 1.0013 -0.6822 29446TIP3 H244913 3.049 7.203 10.251 -0.7756 -0.6105 2.0445 29447TIP3 OH244914 7.500 6.837 2.237 -0.0947 -0.0033 0.7488 29447TIP3 H144915 7.540 6.751 2.226 -0.9767 -0.3990 0.4642 29447TIP3 H244916 7.406 6.818 2.241 -0.4155 1.0789 -0.8707 29448TIP3 OH244917 9.572 3.329 0.708 0.1163 0.1672 -0.6448 29448TIP3 H144918 9.563 3.239 0.677 1.9819 -0.8251 1.3664 29448TIP3 H244919 9.649 3.362 0.662 0.8721 -0.1483 0.3489 29449TIP3 OH244920 8.205 9.643 8.190 0.2976 -0.9185 -0.3143 29449TIP3 H144921 8.166 9.613 8.108 0.2438 0.1620 -0.7020 29449TIP3 H244922 8.187 9.573 8.252 -0.7137 -1.2217 -0.9279 29450TIP3 OH244923 7.618 0.420 0.692 -1.0438 0.1932 0.1397 29450TIP3 H144924 7.690 0.483 0.700 -1.3285 0.3754 1.7558 29450TIP3 H244925 7.660 0.334 0.697 -0.8024 0.2755 -0.4583 29451TIP3 OH244926 10.915 7.633 10.911 -0.1550 -0.2005 0.0664 29451TIP3 H144927 10.979 7.630 10.982 0.3250 0.6160 -0.3121 29451TIP3 H244928 10.957 7.587 10.839 -1.9927 -4.2081 1.2554 29452TIP3 OH244929 4.911 9.747 10.998 -0.0910 -0.1839 0.1874 29452TIP3 H144930 4.917 9.771 10.905 -0.4127 0.8136 0.4182 29452TIP3 H244931 4.856 9.814 11.037 2.4041 1.1432 1.6834 29453TIP3 OH244932 8.518 5.752 2.612 0.6126 -0.6099 0.0290 29453TIP3 H144933 8.433 5.725 2.577 -0.5227 0.7174 1.6110 29453TIP3 H244934 8.533 5.694 2.686 1.6239 -1.5416 -0.8905 29454TIP3 OH244935 10.383 0.237 13.002 -0.2362 0.1320 0.0899 29454TIP3 H144936 10.298 0.193 13.011 -1.0598 1.6712 0.1342 29454TIP3 H244937 10.436 0.176 12.952 -1.1497 -1.1566 0.6369 29455TIP3 OH244938 1.988 8.390 11.896 -0.3881 -0.7465 0.5479 29455TIP3 H144939 2.018 8.438 11.973 0.8912 -0.8719 0.1609 29455TIP3 H244940 1.949 8.457 11.840 -0.1895 -0.4393 0.7717 29456TIP3 OH244941 11.370 6.696 8.597 0.2355 0.3723 0.1458 29456TIP3 H144942 11.462 6.722 8.606 0.4787 -0.5898 0.5426 29456TIP3 H244943 11.370 6.639 8.520 0.0502 0.0486 0.3838 29457TIP3 OH244944 8.114 8.476 1.131 -0.7072 -0.1540 0.0632 29457TIP3 H144945 8.142 8.445 1.217 0.9799 -0.0919 -0.4285 29457TIP3 H244946 8.109 8.396 1.078 -0.6371 -0.0695 -0.0714 29458TIP3 OH244947 11.671 9.418 10.805 0.2183 -0.4240 0.5194 29458TIP3 H144948 11.731 9.491 10.824 0.9169 -0.9504 0.3814 29458TIP3 H244949 11.716 9.369 10.736 0.1276 -1.4304 1.1677 29459TIP3 OH244950 0.468 9.241 3.495 -0.1697 0.4653 0.2654 29459TIP3 H144951 0.441 9.246 3.587 1.0706 -0.3185 0.7067 29459TIP3 H244952 0.495 9.150 3.484 0.2619 0.7058 -0.7235 29460TIP3 OH244953 11.152 5.463 12.654 -0.0613 -0.4987 0.1541 29460TIP3 H144954 11.240 5.499 12.647 -0.4612 0.4670 -0.0047 29460TIP3 H244955 11.149 5.422 12.740 -0.5423 2.5072 1.6807 29461TIP3 OH244956 5.606 0.883 3.801 0.0490 -0.0995 -0.4613 29461TIP3 H144957 5.611 0.966 3.755 -0.6223 -0.1607 -0.6554 29461TIP3 H244958 5.693 0.871 3.840 1.4140 -1.0949 -3.5259 29462TIP3 OH244959 7.594 11.715 12.959 -0.0936 0.2832 -0.1860 29462TIP3 H144960 7.635 11.629 12.948 -0.7396 -0.1650 0.7638 29462TIP3 H244961 7.509 11.706 12.917 -0.2651 0.3680 0.1374 29463TIP3 OH244962 9.081 6.547 10.635 0.3619 0.4087 0.1115 29463TIP3 H144963 9.140 6.519 10.565 0.3592 1.5647 -0.3762 29463TIP3 H244964 8.994 6.523 10.604 0.4046 0.4786 -0.0656 29464TIP3 OH244965 9.913 11.607 3.604 0.1653 0.3938 0.2946 29464TIP3 H144966 9.951 11.525 3.570 0.6028 1.3262 -1.5893 29464TIP3 H244967 9.830 11.580 3.642 0.4378 -0.9914 -0.0044 29465TIP3 OH244968 9.380 5.112 0.242 0.6826 0.2625 0.2082 29465TIP3 H144969 9.374 5.184 0.305 1.2540 1.1373 -0.7050 29465TIP3 H244970 9.461 5.067 0.266 -0.3683 -0.9667 1.6531 29466TIP3 OH244971 11.583 11.554 3.994 0.5583 0.7753 -0.0667 29466TIP3 H144972 11.594 11.471 4.041 -0.2950 -1.2617 -3.1854 29466TIP3 H244973 11.672 11.586 3.982 1.2235 -1.3447 -1.4118 29467TIP3 OH244974 10.929 11.478 4.848 -0.3002 -0.2972 0.1656 29467TIP3 H144975 11.008 11.497 4.899 -0.0589 0.2477 -0.4032 29467TIP3 H244976 10.959 11.422 4.777 -0.2296 0.7416 -0.6419 29468TIP3 OH244977 1.618 4.485 12.810 -0.7869 -0.3592 -0.1178 29468TIP3 H144978 1.694 4.542 12.825 -0.9785 -0.0387 -0.3442 29468TIP3 H244979 1.635 4.408 12.863 0.7202 -1.2398 -1.7844 29469TIP3 OH244980 10.834 6.194 4.346 -0.6178 0.1922 -0.2933 29469TIP3 H144981 10.921 6.158 4.330 -0.0579 0.6132 1.5565 29469TIP3 H244982 10.850 6.274 4.396 -2.0422 0.7132 -0.6224 29470TIP3 OH244983 8.678 7.167 2.875 -0.0148 0.2786 -0.3110 29470TIP3 H144984 8.717 7.201 2.795 0.1055 0.5086 -0.1586 29470TIP3 H244985 8.653 7.246 2.924 -2.4197 0.1967 -1.2239 29471TIP3 OH244986 5.148 2.114 12.760 0.7284 0.0319 0.0603 29471TIP3 H144987 5.165 2.208 12.749 -0.5912 0.2159 -0.6552 29471TIP3 H244988 5.217 2.084 12.819 1.0853 1.4881 0.4385 29472TIP3 OH244989 1.786 10.598 0.479 0.3582 -0.6458 0.5275 29472TIP3 H144990 1.764 10.551 0.399 -1.8881 0.5740 0.3284 29472TIP3 H244991 1.742 10.549 0.548 -1.4737 0.6564 0.3910 29473TIP3 OH244992 7.875 1.893 0.654 -0.2111 0.3381 0.3895 29473TIP3 H144993 7.814 1.924 0.587 0.9297 -1.2310 -1.5154 29473TIP3 H244994 7.873 1.798 0.646 1.0677 0.1777 1.5643 29474TIP3 OH244995 5.588 2.314 3.444 -0.4552 0.1967 0.0491 29474TIP3 H144996 5.586 2.237 3.499 -0.3292 -0.1410 -0.4103 29474TIP3 H244997 5.572 2.281 3.355 -1.9007 0.8781 0.0261 29475TIP3 OH244998 4.735 10.423 2.620 0.8438 0.0124 -0.5507 29475TIP3 H144999 4.788 10.345 2.605 0.6725 -0.0147 -1.0424 29475TIP3 H245000 4.796 10.496 2.605 1.3543 -0.0103 1.1974 29476TIP3 OH245001 0.797 7.615 9.840 0.6567 -0.3224 -0.2595 29476TIP3 H145002 0.866 7.659 9.891 -1.0333 3.8896 -1.1738 29476TIP3 H245003 0.830 7.526 9.827 3.6440 -0.0129 3.4188 29477TIP3 OH245004 6.590 10.492 12.297 -0.0873 -0.2840 -0.4120 29477TIP3 H145005 6.624 10.428 12.233 1.9973 0.9062 -0.5837 29477TIP3 H245006 6.604 10.577 12.255 -1.8997 0.3813 0.2376 29478TIP3 OH245007 10.196 3.073 12.902 -0.0644 -0.2653 -0.0851 29478TIP3 H145008 10.265 3.080 12.836 -0.5175 0.0997 -0.5355 29478TIP3 H245009 10.117 3.050 12.851 -0.6500 1.0725 0.1836 29479TIP3 OH245010 7.698 0.485 10.880 -0.3367 -0.0174 -0.2862 29479TIP3 H145011 7.719 0.529 10.797 0.4901 -0.2143 -0.1818 29479TIP3 H245012 7.782 0.474 10.924 -0.5891 -1.2303 -0.0708 29480TIP3 OH245013 9.745 4.472 0.648 -0.1472 0.4988 0.0801 29480TIP3 H145014 9.804 4.396 0.649 0.2215 0.7839 0.2499 29480TIP3 H245015 9.774 4.525 0.722 -0.6213 0.6417 0.1641 29481TIP3 OH245016 5.719 9.107 9.713 -0.2391 -0.2938 -0.4169 29481TIP3 H145017 5.766 9.026 9.732 -1.7491 -1.3303 -0.8979 29481TIP3 H245018 5.669 9.125 9.793 0.4523 0.4247 -0.1450 29482TIP3 OH245019 2.925 5.074 12.711 -0.4593 0.4456 -0.0612 29482TIP3 H145020 2.835 5.046 12.694 -0.9827 2.0045 -0.0173 29482TIP3 H245021 2.946 5.133 12.639 -0.0645 1.3384 0.7563 29483TIP3 OH245022 8.530 11.344 4.611 0.0179 -0.2664 -0.0559 29483TIP3 H145023 8.601 11.366 4.672 2.4082 -1.6088 -2.1463 29483TIP3 H245024 8.485 11.271 4.652 -0.2223 0.5989 1.3091 29484TIP3 OH245025 4.943 7.958 1.023 -0.4495 -0.4386 -0.2845 29484TIP3 H145026 5.036 7.938 1.036 -0.6296 -2.1444 -1.3933 29484TIP3 H245027 4.936 8.051 1.045 1.4046 -0.3980 0.3486 29485TIP3 OH245028 1.232 3.876 1.524 -0.1398 0.0973 0.2304 29485TIP3 H145029 1.250 3.966 1.552 1.5065 -0.2577 0.4104 29485TIP3 H245030 1.306 3.825 1.558 -0.3898 -1.1098 -0.9554 29486TIP3 OH245031 2.713 0.131 9.987 -0.4624 0.0030 -0.1646 29486TIP3 H145032 2.670 0.205 10.029 -0.0480 0.3741 -0.3880 29486TIP3 H245033 2.642 0.073 9.960 -0.7567 0.0031 0.5988 29487TIP3 OH245034 2.129 6.677 11.299 0.0193 0.7331 -0.2192 29487TIP3 H145035 2.082 6.687 11.217 0.0958 2.1565 -0.1131 29487TIP3 H245036 2.205 6.735 11.291 0.9264 -0.3443 0.2266 29488TIP3 OH245037 10.518 2.113 9.417 -0.3853 -0.2884 -0.1323 29488TIP3 H145038 10.599 2.094 9.368 0.1374 -0.5488 0.8051 29488TIP3 H245039 10.455 2.050 9.383 -0.5121 0.5817 -1.6053 29489TIP3 OH245040 9.007 1.915 2.231 0.2872 -0.5753 -0.6093 29489TIP3 H145041 8.990 1.936 2.323 -0.6085 -2.6090 -0.2635 29489TIP3 H245042 9.101 1.895 2.228 0.6509 0.9739 -0.4858 29490TIP3 OH245043 10.279 0.298 9.321 -0.1209 0.3714 0.2969 29490TIP3 H145044 10.186 0.301 9.344 0.0375 -0.9790 1.2352 29490TIP3 H245045 10.295 0.206 9.299 0.7814 0.7827 -0.8384 29491TIP3 OH245046 11.231 3.638 1.746 -0.2297 -0.0594 0.1768 29491TIP3 H145047 11.186 3.555 1.724 -0.8475 0.4341 -0.4793 29491TIP3 H245048 11.324 3.617 1.740 -0.3766 -0.4377 -1.0969 29492TIP3 OH245049 6.590 0.268 10.730 0.2979 0.4288 -0.3960 29492TIP3 H145050 6.600 0.285 10.637 1.3453 0.1205 -0.3570 29492TIP3 H245051 6.552 0.180 10.735 0.7208 0.2372 -0.5308 29493TIP3 OH245052 0.420 7.752 9.793 0.6556 -0.5319 0.0460 29493TIP3 H145053 0.512 7.779 9.793 1.0124 -1.6653 0.9651 29493TIP3 H245054 0.404 7.719 9.881 -1.2852 1.6514 0.6250 29494TIP3 OH245055 10.059 3.971 4.172 -0.1999 -0.3860 0.2712 29494TIP3 H145056 10.045 4.066 4.179 3.3474 0.2123 0.8675 29494TIP3 H245057 9.997 3.934 4.235 -0.5268 1.6698 1.2590 29495TIP3 OH245058 9.703 0.989 11.542 -0.8252 0.2083 -0.4065 29495TIP3 H145059 9.661 0.935 11.609 -0.5857 1.1033 0.4986 29495TIP3 H245060 9.771 1.037 11.590 0.3631 -0.2275 -1.5798 29496TIP3 OH245061 2.724 2.605 10.421 0.3512 -0.1058 0.0513 29496TIP3 H145062 2.658 2.667 10.391 0.5613 -0.1021 -0.4163 29496TIP3 H245063 2.675 2.525 10.440 0.2157 -0.1142 -0.3246 29497TIP3 OH245064 4.744 0.084 0.548 0.1301 -0.2121 -0.7892 29497TIP3 H145065 4.652 0.103 0.568 -0.1270 0.0464 -2.0972 29497TIP3 H245066 4.782 0.170 0.528 1.5772 0.1905 2.9685 29498TIP3 OH245067 8.612 10.465 8.964 0.6818 -0.7164 0.2163 29498TIP3 H145068 8.616 10.373 8.938 1.0930 0.1111 -3.0981 29498TIP3 H245069 8.680 10.474 9.031 2.1822 -2.3757 -0.9939 29499TIP3 OH245070 0.474 8.617 2.908 -0.6832 0.2052 0.7442 29499TIP3 H145071 0.383 8.638 2.885 -0.2378 0.9814 -0.3958 29499TIP3 H245072 0.478 8.521 2.907 -1.5681 0.1526 1.1716 29500TIP3 OH245073 6.635 3.190 11.781 -0.0996 -0.4342 -0.3588 29500TIP3 H145074 6.630 3.196 11.877 -3.6669 0.8616 -0.4840 29500TIP3 H245075 6.667 3.276 11.753 -3.0007 0.7328 -0.3735 29501TIP3 OH245076 -0.009 2.531 10.772 0.8799 -0.4751 0.1078 29501TIP3 H145077 -0.024 2.623 10.754 0.9300 -0.4828 0.0248 29501TIP3 H245078 0.061 2.530 10.838 -0.3834 -0.3992 1.5050 29502TIP3 OH245079 11.738 8.490 4.829 -0.2028 0.3487 0.0041 29502TIP3 H145080 11.658 8.537 4.854 -0.2772 0.2988 -0.1405 29502TIP3 H245081 11.795 8.557 4.792 -1.1960 -0.0284 -2.3754 29503TIP3 OH245082 10.166 10.603 8.943 0.5628 0.1298 0.1750 29503TIP3 H145083 10.109 10.624 8.869 1.1695 -0.0622 -0.3550 29503TIP3 H245084 10.141 10.514 8.968 0.1415 0.3111 0.4087 29504TIP3 OH245085 8.809 7.294 1.423 -0.2462 0.0833 -0.0682 29504TIP3 H145086 8.818 7.318 1.331 1.4446 -0.3353 -0.0500 29504TIP3 H245087 8.880 7.232 1.439 1.1695 2.0501 2.0970 29505TIP3 OH245088 2.825 8.204 3.330 0.3468 -0.0493 -0.2601 29505TIP3 H145089 2.849 8.140 3.263 1.3705 0.5421 -0.4823 29505TIP3 H245090 2.738 8.234 3.303 0.8855 0.4521 -1.5767 29506TIP3 OH245091 10.257 4.956 1.069 -0.0108 -0.1099 -0.0864 29506TIP3 H145092 10.275 5.039 1.025 -0.0728 -2.2538 -4.8025 29506TIP3 H245093 10.342 4.911 1.072 -0.2764 -0.5752 0.7314 29507TIP3 OH245094 8.015 6.625 8.779 0.2989 0.4742 0.0606 29507TIP3 H145095 8.041 6.714 8.802 -0.1932 0.2859 1.4118 29507TIP3 H245096 8.081 6.569 8.820 0.0916 0.1770 -0.0112 29508TIP3 OH245097 6.477 2.021 12.792 -0.0828 0.1881 0.8073 29508TIP3 H145098 6.561 1.975 12.798 -0.0506 0.3131 1.3294 29508TIP3 H245099 6.481 2.086 12.861 -0.2623 0.7704 0.2766 29509TIP3 OH245100 6.312 3.009 12.580 -0.3773 0.0017 -0.0613 29509TIP3 H145101 6.363 3.005 12.661 0.3936 -0.3273 -0.5463 29509TIP3 H245102 6.227 2.973 12.604 -0.0440 -0.4323 0.5266 29510TIP3 OH245103 2.270 3.714 12.743 0.2020 -0.1823 -0.0904 29510TIP3 H145104 2.322 3.733 12.665 -1.5488 0.2521 -1.1940 29510TIP3 H245105 2.180 3.708 12.712 -0.4706 -0.6436 1.8028 29511TIP3 OH245106 7.968 9.808 2.981 1.1943 -0.2994 0.0130 29511TIP3 H145107 8.026 9.733 2.966 0.7718 -0.8931 1.2211 29511TIP3 H245108 8.020 9.868 3.033 0.4937 -1.2261 1.8791 29512TIP3 OH245109 1.283 10.774 10.262 -0.2242 0.9343 -0.3044 29512TIP3 H145110 1.370 10.787 10.225 -0.1029 1.6116 0.1988 29512TIP3 H245111 1.250 10.862 10.279 0.2344 0.6804 2.3601 29513TIP3 OH245112 4.792 10.028 4.514 0.6960 0.6278 0.2012 29513TIP3 H145113 4.698 10.012 4.510 0.6682 0.9804 -1.3173 29513TIP3 H245114 4.817 10.004 4.603 -0.2515 -2.5927 -0.2822 29514TIP3 OH245115 3.474 4.916 0.388 0.6345 0.0942 0.4020 29514TIP3 H145116 3.543 4.963 0.434 -1.9311 2.2006 2.4208 29514TIP3 H245117 3.447 4.846 0.448 -1.7607 1.9713 1.6944 29515TIP3 OH245118 4.912 3.616 0.473 -0.6507 -0.1817 0.0684 29515TIP3 H145119 4.844 3.552 0.451 -1.3970 0.5925 0.0630 29515TIP3 H245120 4.873 3.701 0.450 -0.3896 0.4353 1.7474 29516TIP3 OH245121 4.011 0.035 11.501 -0.5962 -1.0226 -0.5662 29516TIP3 H145122 3.972 0.122 11.488 2.5182 0.4734 -0.7666 29516TIP3 H245123 3.938 -0.019 11.532 -2.3711 2.0325 1.1625 29517TIP3 OH245124 10.767 5.100 12.543 0.2231 -0.2817 -0.1445 29517TIP3 H145125 10.790 5.177 12.492 -0.2506 -1.5161 -2.3547 29517TIP3 H245126 10.678 5.078 12.515 -0.0441 -1.0639 1.2057 29518TIP3 OH245127 2.099 2.448 11.431 -0.5310 0.2101 -0.1762 29518TIP3 H145128 2.058 2.531 11.456 0.5279 1.4138 -2.1657 29518TIP3 H245129 2.178 2.443 11.485 -0.4742 0.6286 -0.2167 29519TIP3 OH245130 11.166 8.431 10.653 0.0999 0.6496 0.1404 29519TIP3 H145131 11.079 8.452 10.687 0.0108 1.5191 -0.5822 29519TIP3 H245132 11.150 8.364 10.586 -0.0725 1.1062 -0.2825 29520TIP3 OH245133 8.554 10.949 2.267 0.1428 -0.1702 -0.0385 29520TIP3 H145134 8.540 11.017 2.333 0.7474 0.0847 -0.1714 29520TIP3 H245135 8.521 10.987 2.186 -1.0780 -0.6738 0.1913 29521TIP3 OH245136 4.528 3.652 3.588 0.0267 -0.3292 0.0808 29521TIP3 H145137 4.461 3.708 3.627 0.5768 -1.4174 2.8956 29521TIP3 H245138 4.509 3.651 3.495 -1.7772 2.0924 0.3404 29522TIP3 OH245139 2.647 10.704 2.441 0.0979 0.0338 0.0806 29522TIP3 H145140 2.678 10.779 2.493 -1.7073 0.3787 0.7172 29522TIP3 H245141 2.653 10.734 2.350 1.7137 0.0264 0.1472 29523TIP3 OH245142 4.087 10.489 9.338 0.4896 -0.2666 -0.2111 29523TIP3 H145143 4.044 10.492 9.252 0.1277 -0.1441 -0.0251 29523TIP3 H245144 4.097 10.395 9.356 1.0785 -0.2894 -0.6417 29524TIP3 OH245145 11.577 9.215 1.474 0.0977 -0.2491 -0.1827 29524TIP3 H145146 11.611 9.163 1.401 2.7214 -0.3577 0.9897 29524TIP3 H245147 11.572 9.154 1.547 -0.8788 0.2283 0.1615 29525TIP3 OH245148 3.602 3.927 1.033 -0.4140 -0.3879 -0.6522 29525TIP3 H145149 3.508 3.934 1.050 -0.5338 -2.9302 0.1641 29525TIP3 H245150 3.644 3.964 1.111 -0.7919 -0.6444 -0.3219 29526TIP3 OH245151 2.985 2.986 1.478 0.7849 0.6628 0.2065 29526TIP3 H145152 2.964 2.967 1.387 1.5530 0.7624 0.0030 29526TIP3 H245153 2.900 2.999 1.520 0.4300 0.6858 -0.5076 29527TIP3 OH245154 4.625 5.290 3.175 -0.4382 0.2997 0.0235 29527TIP3 H145155 4.591 5.204 3.150 -0.7483 0.6681 -0.8670 29527TIP3 H245156 4.719 5.278 3.181 -0.4439 -0.0097 -0.4823 29528TIP3 OH245157 2.739 2.871 1.887 0.5573 -0.7347 0.0971 29528TIP3 H145158 2.798 2.800 1.860 0.8049 -0.2347 -0.7301 29528TIP3 H245159 2.754 2.940 1.822 -0.6801 -0.4579 0.0841 29529TIP3 OH245160 7.062 2.880 11.868 0.0881 -0.6330 0.8834 29529TIP3 H145161 7.052 2.911 11.778 -0.4295 -0.8460 0.8630 29529TIP3 H245162 6.987 2.916 11.914 -0.2626 -1.4441 0.9706 29530TIP3 OH245163 9.029 6.342 11.063 0.9404 -0.0247 0.0849 29530TIP3 H145164 8.964 6.339 10.993 0.1177 -0.0566 0.8322 29530TIP3 H245165 9.052 6.434 11.071 2.5618 -0.2285 -1.5693 29531TIP3 OH245166 11.340 7.849 2.359 -0.4192 0.1998 -0.2867 29531TIP3 H145167 11.323 7.941 2.377 -3.1479 -0.0918 -0.8439 29531TIP3 H245168 11.316 7.837 2.267 0.2067 -1.0003 -0.3147 29532TIP3 OH245169 8.673 4.108 0.262 0.1697 -0.4127 0.4573 29532TIP3 H145170 8.763 4.078 0.269 0.3129 0.0831 0.8134 29532TIP3 H245171 8.626 4.057 0.328 0.8238 1.6160 2.6344 29533TIP3 OH245172 3.736 4.361 11.945 -0.2177 -0.4423 -0.2872 29533TIP3 H145173 3.755 4.284 11.998 0.0713 0.2930 0.6947 29533TIP3 H245174 3.670 4.331 11.882 -1.0320 -1.1759 0.8725 29534TIP3 OH245175 11.280 2.027 1.128 0.2962 0.3823 0.6476 29534TIP3 H145176 11.277 2.098 1.064 -0.2397 -0.7403 -0.6458 29534TIP3 H245177 11.237 2.062 1.206 -0.2733 1.3563 -0.0818 29535TIP3 OH245178 9.228 10.365 9.274 0.1273 0.2188 -0.1108 29535TIP3 H145179 9.285 10.405 9.340 2.1881 -0.4028 -1.3834 29535TIP3 H245180 9.267 10.391 9.190 -1.1876 -0.6732 -1.0509 29536TIP3 OH245181 2.107 4.131 10.831 -0.0676 0.0495 0.2947 29536TIP3 H145182 2.180 4.078 10.800 -0.2109 -0.3998 0.7171 29536TIP3 H245183 2.067 4.079 10.900 -2.9838 -1.3810 -2.2210 29537TIP3 OH245184 2.483 3.269 0.053 0.5322 0.3163 -0.0406 29537TIP3 H145185 2.448 3.346 0.098 1.6695 0.3430 0.8521 29537TIP3 H245186 2.417 3.201 0.067 -0.2348 0.9758 -0.3854 29538TIP3 OH245187 8.169 3.187 0.033 -0.1537 -0.8409 0.4885 29538TIP3 H145188 8.119 3.265 0.058 -0.4139 -1.1970 1.0835 29538TIP3 H245189 8.244 3.186 0.092 0.2152 -0.6715 0.0308 29539TIP3 OH245190 0.862 9.232 12.880 0.3561 0.7897 0.3842 29539TIP3 H145191 0.927 9.181 12.832 -0.9281 -0.0671 -0.5015 29539TIP3 H245192 0.778 9.201 12.847 -0.5714 0.5731 2.7976 29540TIP3 OH245193 1.573 0.702 3.911 0.1299 -0.5324 0.4172 29540TIP3 H145194 1.638 0.647 3.956 0.9014 -0.5092 -0.6369 29540TIP3 H245195 1.507 0.640 3.880 1.1021 -0.9259 -0.9502 29541TIP3 OH245196 4.485 0.153 4.158 -0.5206 -0.4419 -0.2356 29541TIP3 H145197 4.446 0.091 4.220 0.1496 1.6361 2.5216 29541TIP3 H245198 4.420 0.222 4.149 0.2292 0.2980 -0.1321 29542TIP3 OH245199 3.230 7.987 3.271 0.1491 -0.2680 0.0005 29542TIP3 H145200 3.165 7.918 3.285 -0.2081 0.0969 0.1738 29542TIP3 H245201 3.182 8.068 3.289 0.8050 -0.0290 0.6832 29543TIP3 OH245202 4.752 8.159 2.184 0.4971 -0.1810 0.7931 29543TIP3 H145203 4.686 8.170 2.252 0.4948 1.4406 0.5678 29543TIP3 H245204 4.772 8.248 2.154 1.3310 -0.7662 -0.5349 29544TIP3 OH245205 11.115 4.893 8.861 0.0022 0.0638 0.2719 29544TIP3 H145206 11.065 4.934 8.791 0.5722 0.5023 0.1177 29544TIP3 H245207 11.049 4.847 8.913 -0.4427 -0.1692 -0.4757 29545TIP3 OH245208 5.121 10.120 12.558 -0.1060 0.0692 0.7069 29545TIP3 H145209 5.128 10.214 12.574 -0.5252 0.1534 0.4014 29545TIP3 H245210 5.030 10.106 12.531 0.2530 -0.2477 -0.3917 29546TIP3 OH245211 9.855 3.923 4.336 -0.9445 0.0301 0.3963 29546TIP3 H145212 9.769 3.946 4.302 -0.8189 -0.4495 -0.2715 29546TIP3 H245213 9.837 3.864 4.409 -1.1758 -0.3174 0.0607 29547TIP3 OH245214 2.143 3.248 12.062 0.1051 0.4606 0.1896 29547TIP3 H145215 2.171 3.339 12.069 -0.9067 0.8094 -0.0344 29547TIP3 H245216 2.056 3.247 12.102 1.1036 -0.9444 2.4986 29548TIP3 OH245217 4.561 2.373 9.501 0.1312 -0.1725 -0.0239 29548TIP3 H145218 4.591 2.320 9.575 0.5836 0.1696 0.0458 29548TIP3 H245219 4.553 2.461 9.538 1.6134 0.2701 -0.6763 29549TIP3 OH245220 8.587 10.014 9.362 -0.2207 0.5073 -0.6479 29549TIP3 H145221 8.510 9.982 9.410 -0.6037 0.7614 -1.0842 29549TIP3 H245222 8.618 10.089 9.413 0.9065 -0.7466 0.5921 29550TIP3 OH245223 7.561 2.862 8.613 -0.1901 -0.4039 -0.5164 29550TIP3 H145224 7.644 2.861 8.567 -0.3911 0.5350 -0.9278 29550TIP3 H245225 7.529 2.952 8.603 -1.9044 -1.0634 -1.5628 29551TIP3 OH245226 11.753 4.740 9.555 -0.1432 -0.1803 -0.4314 29551TIP3 H145227 11.764 4.700 9.641 -0.7304 -1.1262 -0.7886 29551TIP3 H245228 11.672 4.789 9.562 1.0530 1.8268 0.3117 29552TIP3 OH245229 1.436 0.771 1.945 -0.1700 -0.3650 0.0402 29552TIP3 H145230 1.530 0.771 1.963 -0.4755 -0.3656 1.8257 29552TIP3 H245231 1.416 0.860 1.917 0.5105 -0.6245 -1.3447 29553TIP3 OH245232 5.424 11.774 0.918 0.5040 -0.1712 0.2591 29553TIP3 H145233 5.497 11.834 0.930 1.2782 -0.6343 -1.7499 29553TIP3 H245234 5.464 11.688 0.909 -0.3844 -0.6029 0.2491 29554TIP3 OH245235 3.805 5.649 3.351 -0.3128 -0.3591 -0.1838 29554TIP3 H145236 3.810 5.573 3.409 2.2402 0.2098 0.4487 29554TIP3 H245237 3.819 5.613 3.264 -0.0348 -0.7348 0.0111 29555TIP3 OH245238 1.146 11.187 4.120 -0.1137 0.1293 -0.2783 29555TIP3 H145239 1.062 11.142 4.127 -1.5557 2.5643 -0.8708 29555TIP3 H245240 1.161 11.224 4.207 -2.1521 3.6836 -1.2616 29556TIP3 OH245241 3.091 1.822 2.305 -0.5116 -0.5707 0.5612 29556TIP3 H145242 3.077 1.757 2.374 -0.8076 -0.2976 0.7600 29556TIP3 H245243 3.044 1.899 2.335 1.3899 0.3928 1.2614 29557TIP3 OH245244 9.426 6.558 9.957 -0.2351 -0.3500 -0.3362 29557TIP3 H145245 9.468 6.539 10.040 -1.1420 -0.9883 -0.0081 29557TIP3 H245246 9.495 6.597 9.903 0.1390 0.9400 1.0100 29558TIP3 OH245247 7.260 5.631 4.333 0.1072 0.2220 -0.5441 29558TIP3 H145248 7.173 5.594 4.318 -0.1992 0.7358 -0.0491 29558TIP3 H245249 7.264 5.645 4.428 0.5786 0.5725 -0.6161 29559TIP3 OH245250 9.307 6.283 3.165 0.1959 -0.8834 -0.0622 29559TIP3 H145251 9.257 6.310 3.088 2.2114 0.0816 -1.0964 29559TIP3 H245252 9.316 6.363 3.217 0.3537 -1.1299 0.2957 29560TIP3 OH245253 7.479 10.166 11.742 -0.0908 -0.4515 -0.1161 29560TIP3 H145254 7.416 10.122 11.685 -0.0994 -1.4366 0.6366 29560TIP3 H245255 7.565 10.141 11.708 -0.0983 -0.1230 -0.3793 29561TIP3 OH245256 11.317 2.947 1.051 0.1155 -0.0427 -0.3851 29561TIP3 H145257 11.389 3.006 1.032 0.6691 0.1813 2.0394 29561TIP3 H245258 11.242 3.004 1.067 0.3086 -0.0512 0.5983 29562TIP3 OH245259 11.385 7.162 3.836 -0.4018 0.5703 -0.4012 29562TIP3 H145260 11.322 7.225 3.871 0.4324 0.6796 0.9641 29562TIP3 H245261 11.410 7.109 3.911 -0.3117 -0.7395 -1.3246 29563TIP3 OH245262 9.115 10.752 10.231 -1.0292 -0.5539 0.1114 29563TIP3 H145263 9.027 10.721 10.255 -0.5446 -1.2062 1.0714 29563TIP3 H245264 9.100 10.807 10.154 -2.4689 0.4528 1.0394 29564TIP3 OH245265 10.868 6.479 9.849 -0.6967 0.1854 -0.3090 29564TIP3 H145266 10.948 6.528 9.831 0.5064 -0.4340 2.7583 29564TIP3 H245267 10.876 6.399 9.796 2.4055 -1.3831 2.1686 29565TIP3 OH245268 0.273 8.740 11.232 0.6538 -0.4068 0.1758 29565TIP3 H145269 0.357 8.773 11.265 1.3391 -0.8651 -1.0361 29565TIP3 H245270 0.297 8.685 11.158 -0.8769 2.5448 -2.7759 29566TIP3 OH245271 3.443 4.772 3.435 -0.1445 0.3791 -0.2586 29566TIP3 H145272 3.414 4.843 3.377 -1.1786 0.7090 0.6222 29566TIP3 H245273 3.538 4.783 3.440 -0.2260 1.3667 -0.5818 29567TIP3 OH245274 4.620 2.069 10.740 0.5808 0.0118 0.6641 29567TIP3 H145275 4.662 2.131 10.801 1.8029 -0.4249 0.2962 29567TIP3 H245276 4.528 2.068 10.766 1.0428 -0.0370 2.4023 29568TIP3 OH245277 10.887 4.947 8.138 0.7092 -0.1260 -0.2673 29568TIP3 H145278 10.953 4.894 8.092 0.2155 -0.6199 -0.4278 29568TIP3 H245279 10.867 5.018 8.077 1.5403 0.3916 0.0411 29569TIP3 OH245280 0.153 9.909 1.751 0.0899 -0.5171 0.0650 29569TIP3 H145281 0.152 9.958 1.668 -2.7153 -0.7930 -0.1458 29569TIP3 H245282 0.198 9.827 1.729 -0.0338 -0.3157 -1.0168 29570TIP3 OH245283 5.291 4.166 11.043 -0.3276 0.1720 -0.6660 29570TIP3 H145284 5.352 4.126 10.981 -2.1165 -1.7537 -1.3254 29570TIP3 H245285 5.256 4.243 10.998 0.2115 0.1888 -1.0565 29571TIP3 OH245286 3.290 1.484 4.202 -0.0641 -0.0781 0.0845 29571TIP3 H145287 3.296 1.459 4.110 -0.0492 0.3189 -0.0209 29571TIP3 H245288 3.352 1.556 4.212 1.5135 -1.4653 0.8767 29572TIP3 OH245289 0.209 7.006 9.843 -0.1731 -0.2310 -0.3214 29572TIP3 H145290 0.285 7.061 9.859 -0.0216 0.0264 -1.7957 29572TIP3 H245291 0.202 6.952 9.921 2.1259 -0.9700 -0.5559 29573TIP3 OH245292 10.872 5.682 2.753 0.3382 -0.5486 -0.1345 29573TIP3 H145293 10.917 5.760 2.782 -0.5722 0.6353 -1.7186 29573TIP3 H245294 10.804 5.667 2.819 -0.7063 1.1709 -0.7407 29574TIP3 OH245295 0.331 8.341 9.078 0.7022 -0.2993 -0.4808 29574TIP3 H145296 0.270 8.412 9.099 0.7850 -0.4969 0.4836 29574TIP3 H245297 0.411 8.386 9.051 0.3824 -0.0375 -1.0108 29575TIP3 OH245298 9.003 1.687 3.658 -0.2196 0.0931 -0.0255 29575TIP3 H145299 9.084 1.739 3.657 -0.6345 0.7602 0.0560 29575TIP3 H245300 8.993 1.661 3.749 1.0346 -1.8517 -0.3732 29576TIP3 OH245301 9.506 4.720 0.568 -0.3125 -0.4253 -0.2229 29576TIP3 H145302 9.514 4.670 0.487 0.1976 0.2553 -0.6004 29576TIP3 H245303 9.491 4.810 0.540 2.6242 0.3413 0.3321 29577TIP3 OH245304 0.191 4.508 9.361 -0.3989 -0.0052 -0.0599 29577TIP3 H145305 0.284 4.488 9.377 -0.2366 0.2089 -0.6832 29577TIP3 H245306 0.191 4.599 9.330 -0.8090 -0.0247 -0.1232 29578TIP3 OH245307 3.378 6.488 4.554 0.7306 0.1207 -0.3279 29578TIP3 H145308 3.429 6.543 4.613 0.2508 -0.4986 0.7044 29578TIP3 H245309 3.444 6.438 4.505 1.1848 -1.2569 1.5454 29579TIP3 OH245310 3.961 5.387 1.883 0.0643 0.0975 0.2253 29579TIP3 H145311 3.902 5.440 1.830 -0.7034 -0.3362 0.6353 29579TIP3 H245312 4.015 5.339 1.820 -0.2115 0.2846 -0.1516 29580TIP3 OH245313 7.271 3.349 0.815 -0.1653 -0.0609 -0.1580 29580TIP3 H145314 7.342 3.312 0.867 1.1119 2.0653 -0.2808 29580TIP3 H245315 7.312 3.374 0.732 -0.9735 1.4158 -0.1470 29581TIP3 OH245316 10.035 11.831 11.627 -0.0889 -0.4556 0.0908 29581TIP3 H145317 10.050 11.822 11.722 1.0315 -0.6869 -0.0843 29581TIP3 H245318 9.983 11.755 11.604 -1.7817 0.4429 0.7741 29582TIP3 OH245319 8.038 6.929 4.621 -0.4854 0.3952 -0.4641 29582TIP3 H145320 8.070 6.851 4.575 -0.4059 -0.2405 0.6479 29582TIP3 H245321 8.065 7.002 4.565 0.9034 -0.2718 -0.7027 29583TIP3 OH245322 3.798 1.910 3.776 -0.6653 -0.5327 -0.0260 29583TIP3 H145323 3.812 1.830 3.726 1.3814 -0.5347 0.4707 29583TIP3 H245324 3.745 1.966 3.718 1.4397 -0.6064 -2.1566 29584TIP3 OH245325 0.329 2.910 2.968 -0.2895 0.6928 0.4243 29584TIP3 H145326 0.321 2.939 2.877 -2.3268 -2.5726 -0.6195 29584TIP3 H245327 0.243 2.874 2.990 0.9584 -1.2790 2.6252 29585TIP3 OH245328 9.556 10.227 4.427 -0.4795 -0.1376 0.7003 29585TIP3 H145329 9.494 10.300 4.433 -1.2571 -0.7863 0.7027 29585TIP3 H245330 9.501 10.151 4.407 0.4909 -0.4436 -0.9602 29586TIP3 OH245331 11.745 6.446 11.627 -0.3746 0.3744 0.3116 29586TIP3 H145332 11.798 6.508 11.577 -0.8310 -1.4453 -2.7594 29586TIP3 H245333 11.655 6.468 11.604 -0.5304 -1.7548 -1.5573 29587TIP3 OH245334 11.511 8.526 12.167 -0.0538 0.8515 -0.1506 29587TIP3 H145335 11.591 8.486 12.203 0.6401 1.0263 -1.4569 29587TIP3 H245336 11.534 8.618 12.154 -0.6655 1.0311 0.0181 29588TIP3 OH245337 2.200 11.541 4.047 -0.4595 -0.3623 -0.4210 29588TIP3 H145338 2.256 11.496 4.112 -1.0752 1.3890 1.4308 29588TIP3 H245339 2.111 11.517 4.072 -0.7245 0.6801 -0.3162 29589TIP3 OH245340 7.650 9.047 4.086 -0.3230 -0.3858 -0.3583 29589TIP3 H145341 7.705 9.053 4.164 -1.9632 -0.0175 0.8227 29589TIP3 H245342 7.609 9.132 4.078 -1.7291 -1.0416 -0.4225 29590TIP3 OH245343 9.970 8.193 4.230 0.3513 -0.1090 0.2774 29590TIP3 H145344 9.929 8.120 4.274 0.7112 -1.1957 -1.1082 29590TIP3 H245345 10.059 8.196 4.266 -0.0824 0.5329 1.3224 29591TIP3 OH245346 2.888 1.643 1.878 0.0200 0.1544 0.3848 29591TIP3 H145347 2.858 1.553 1.881 0.7264 -0.1550 -0.8807 29591TIP3 H245348 2.960 1.647 1.941 0.3263 -0.3189 0.0736 29592TIP3 OH245349 4.831 8.040 3.396 0.0840 0.5416 -0.3953 29592TIP3 H145350 4.776 7.984 3.450 -1.4195 0.4256 -1.9871 29592TIP3 H245351 4.839 8.121 3.446 0.0267 -0.1090 0.6935 29593TIP3 OH245352 4.061 11.418 3.808 0.0266 -0.0387 0.3126 29593TIP3 H145353 3.988 11.364 3.776 -0.6993 0.9688 0.2324 29593TIP3 H245354 4.083 11.475 3.734 2.8790 -2.2373 -0.7486 29594TIP3 OH245355 6.730 7.258 1.297 0.7674 0.3569 0.1272 29594TIP3 H145356 6.806 7.312 1.315 1.2612 -0.6781 1.2439 29594TIP3 H245357 6.691 7.241 1.382 -0.5391 0.5853 -0.3938 29595TIP3 OH245358 7.710 2.610 11.928 0.1378 0.3011 0.4428 29595TIP3 H145359 7.765 2.658 11.866 -0.2950 1.0362 0.6273 29595TIP3 H245360 7.772 2.556 11.977 0.4817 -0.3974 -0.6982 29596TIP3 OH245361 3.409 4.224 2.084 0.1810 -0.3746 -0.3324 29596TIP3 H145362 3.405 4.137 2.124 0.3276 -0.4174 -0.4104 29596TIP3 H245363 3.401 4.208 1.990 2.4273 -0.5050 -0.5474 29597TIP3 OH245364 4.366 5.852 10.709 0.3538 -0.8194 0.2497 29597TIP3 H145365 4.286 5.904 10.701 1.5975 1.0631 -0.4345 29597TIP3 H245366 4.398 5.841 10.620 2.4958 1.1882 0.6833 29598TIP3 OH245367 4.687 6.549 1.476 0.3093 -0.1969 -0.4747 29598TIP3 H145368 4.756 6.509 1.530 1.3475 0.6625 -1.1151 29598TIP3 H245369 4.719 6.538 1.386 -0.6619 -0.2508 -0.8216 29599TIP3 OH245370 9.191 7.275 1.627 -0.2498 -0.6181 -0.2351 29599TIP3 H145371 9.277 7.316 1.619 -0.0976 -0.7518 0.6319 29599TIP3 H245372 9.134 7.331 1.575 0.0462 0.4530 0.5358 29600TIP3 OH245373 7.638 2.962 1.658 0.0168 0.2678 -0.4608 29600TIP3 H145374 7.675 2.961 1.747 -1.9301 -1.1750 0.4115 29600TIP3 H245375 7.597 3.048 1.650 -2.4340 -0.6047 1.3111 29601TIP3 OH245376 11.647 7.231 11.846 -0.1870 0.1330 -0.4193 29601TIP3 H145377 11.691 7.314 11.831 -0.7063 0.5869 0.4979 29601TIP3 H245378 11.555 7.248 11.824 -0.6033 0.2758 1.2728 29602TIP3 OH245379 7.463 0.042 3.254 -0.2322 0.0655 0.1030 29602TIP3 H145380 7.435 0.045 3.345 -0.1028 -2.2291 0.2932 29602TIP3 H245381 7.389 0.077 3.205 -0.0906 1.8532 1.0733 29603TIP3 OH245382 9.434 5.649 12.209 0.1233 -0.3855 0.2049 29603TIP3 H145383 9.475 5.720 12.161 1.2338 -0.5189 0.9157 29603TIP3 H245384 9.343 5.677 12.221 0.7674 1.3649 1.3134 29604TIP3 OH245385 7.190 2.257 1.667 0.0621 0.2840 0.0646 29604TIP3 H145386 7.118 2.246 1.730 0.0579 1.1549 0.2304 29604TIP3 H245387 7.257 2.196 1.697 0.6388 1.6912 1.7972 29605TIP3 OH245388 5.149 3.511 11.332 -0.2534 0.3887 0.3178 29605TIP3 H145389 5.212 3.580 11.316 -1.1561 1.2582 0.4261 29605TIP3 H245390 5.186 3.434 11.288 0.2566 1.2031 -0.7181 29606TIP3 OH245391 0.630 0.846 12.959 -0.1177 0.0236 0.1643 29606TIP3 H145392 0.566 0.853 12.888 -0.5718 1.5880 0.7144 29606TIP3 H245393 0.578 0.836 13.038 0.3335 0.4438 0.5210 29607TIP3 OH245394 1.993 4.675 12.194 -0.0888 0.6802 -0.3003 29607TIP3 H145395 1.941 4.670 12.274 -2.2851 1.3965 -1.6149 29607TIP3 H245396 2.079 4.640 12.220 -1.4612 -1.5354 1.7341 29608TIP3 OH245397 6.813 4.401 0.250 0.6120 -0.6444 1.2288 29608TIP3 H145398 6.720 4.379 0.243 0.3641 -0.4106 3.2978 29608TIP3 H245399 6.836 4.437 0.164 -1.9338 1.9734 1.5041 29609TIP3 OH245400 11.618 3.904 13.037 -0.0415 -0.4336 0.2949 29609TIP3 H145401 11.562 3.899 12.959 0.4202 -1.9734 0.0372 29609TIP3 H245402 11.593 3.986 13.079 -0.5441 0.2639 -1.2965 29610TIP3 OH245403 4.481 9.322 11.006 0.4577 -0.1273 0.1617 29610TIP3 H145404 4.554 9.368 10.965 -0.6057 2.6952 1.1965 29610TIP3 H245405 4.515 9.293 11.091 1.2104 -1.6435 -0.6043 29611TIP3 OH245406 6.203 8.550 12.381 -0.3519 0.5030 -0.2212 29611TIP3 H145407 6.155 8.595 12.311 0.5462 1.4033 -0.2792 29611TIP3 H245408 6.295 8.570 12.364 -0.0219 -0.3235 0.4976 29612TIP3 OH245409 1.260 10.350 4.304 -0.2417 0.1230 -0.3623 29612TIP3 H145410 1.200 10.361 4.378 0.7063 -2.8558 0.9806 29612TIP3 H245411 1.337 10.307 4.341 1.3810 0.8389 -2.6604 29613TIP3 OH245412 10.925 11.464 12.363 -1.2310 -0.4642 -1.0132 29613TIP3 H145413 10.920 11.494 12.454 -0.3645 -0.3779 -0.9912 29613TIP3 H245414 10.860 11.394 12.358 0.2730 -2.0461 0.2988 29614TIP3 OH245415 6.952 5.024 4.123 0.0027 0.1645 0.0891 29614TIP3 H145416 6.975 5.052 4.212 -1.0270 0.1580 0.3653 29614TIP3 H245417 6.930 4.931 4.133 1.6412 -0.3236 -0.5064 29615TIP3 OH245418 5.764 2.693 11.560 0.3090 -0.4627 -0.4513 29615TIP3 H145419 5.680 2.730 11.586 -0.2498 -2.8633 1.5447 29615TIP3 H245420 5.814 2.688 11.642 1.1585 -1.9870 -1.0212 29616TIP3 OH245421 8.470 11.672 11.906 -0.6279 0.2012 -0.7598 29616TIP3 H145422 8.443 11.663 11.814 -3.2733 0.7933 -0.1067 29616TIP3 H245423 8.403 11.726 11.946 1.3569 1.3760 1.2005 29617TIP3 OH245424 2.378 7.023 13.069 0.1058 0.5943 -0.5554 29617TIP3 H145425 2.293 7.037 13.026 0.9114 2.3421 -1.7059 29617TIP3 H245426 2.361 6.957 13.136 -1.6144 -0.9799 -2.4211 29618TIP3 OH245427 6.519 7.441 12.680 -0.7300 -0.4241 0.0467 29618TIP3 H145428 6.517 7.495 12.602 3.0061 -0.0873 0.0293 29618TIP3 H245429 6.545 7.501 12.750 -1.9975 -1.1378 1.1719 29619TIP3 OH245430 11.668 8.607 0.849 0.4099 -0.2654 -0.0971 29619TIP3 H145431 11.737 8.582 0.911 0.5213 0.5588 0.1283 29619TIP3 H245432 11.714 8.662 0.785 0.5765 -2.1306 -1.6710 29620TIP3 OH245433 7.054 4.942 2.853 -0.6364 0.3522 0.0144 29620TIP3 H145434 7.001 4.980 2.923 -1.3727 -1.0596 0.2570 29620TIP3 H245435 7.117 4.886 2.899 0.1457 0.9124 -0.3555 29621TIP3 OH245436 6.260 11.381 2.119 -0.1189 0.2116 -0.3831 29621TIP3 H145437 6.345 11.355 2.085 0.0004 0.5564 -0.3429 29621TIP3 H245438 6.202 11.308 2.094 0.2341 -0.1383 -0.1919 29622TIP3 OH245439 6.346 10.282 10.358 0.1591 -0.3375 0.0020 29622TIP3 H145440 6.292 10.246 10.287 1.1534 -1.4319 -0.2271 29622TIP3 H245441 6.321 10.232 10.435 0.0648 -0.0826 0.1395 29623TIP3 OH245442 7.070 8.227 0.031 0.2298 0.1100 -0.3079 29623TIP3 H145443 7.102 8.233 0.121 -0.9053 -0.4746 0.1602 29623TIP3 H245444 7.144 8.193 -0.018 0.8205 0.2870 0.4341 29624TIP3 OH245445 1.195 7.986 0.393 -0.6512 -0.1855 0.3188 29624TIP3 H145446 1.154 8.010 0.476 -0.5557 0.5755 0.1511 29624TIP3 H245447 1.249 7.910 0.414 0.4891 0.8502 1.2847 29625TIP3 OH245448 4.486 2.392 1.792 0.5170 0.3304 0.3677 29625TIP3 H145449 4.524 2.304 1.790 -0.6110 -0.3244 3.1008 29625TIP3 H245450 4.392 2.378 1.780 0.1463 0.9511 2.2879 29626TIP3 OH245451 3.331 8.681 11.773 -0.4273 0.3805 -0.9643 29626TIP3 H145452 3.351 8.624 11.848 1.1278 0.6340 -1.1698 29626TIP3 H245453 3.300 8.762 11.813 -0.4731 0.2028 -0.6303 29627TIP3 OH245454 3.770 3.338 5.082 0.2681 0.0551 -0.3641 29627TIP3 H145455 3.740 3.247 5.080 -1.0891 0.3788 1.7753 29627TIP3 H245456 3.861 3.332 5.111 0.0197 -0.6034 0.3246 29628TIP3 OH245457 7.839 2.365 11.381 -0.1203 -0.1510 -0.1852 29628TIP3 H145458 7.928 2.341 11.406 -0.5744 0.6238 2.3976 29628TIP3 H245459 7.806 2.416 11.455 -1.4250 2.8715 -2.6201 29629TIP3 OH245460 5.672 11.213 12.574 -0.1826 -0.3740 -0.1594 29629TIP3 H145461 5.652 11.295 12.620 2.4572 0.0415 0.3758 29629TIP3 H245462 5.613 11.213 12.499 -0.4448 1.8857 -0.0179 29630TIP3 OH245463 8.536 0.651 2.319 0.6096 -0.0091 0.3506 29630TIP3 H145464 8.539 0.670 2.225 0.4483 0.1428 0.3753 29630TIP3 H245465 8.483 0.572 2.326 2.2968 -1.2097 0.1380 29631TIP3 OH245466 7.646 9.968 11.982 0.5174 1.0215 -0.1181 29631TIP3 H145467 7.722 10.026 11.983 -1.8640 4.4551 1.3867 29631TIP3 H245468 7.578 10.017 11.936 -1.6129 -0.6431 1.0238 29632TIP3 OH245469 6.753 11.596 0.387 -1.0827 -0.1153 -0.1283 29632TIP3 H145470 6.797 11.612 0.471 1.9342 -0.8173 -1.4390 29632TIP3 H245471 6.675 11.651 0.390 -0.6107 0.5699 2.7534 29633TIP3 OH245472 4.965 7.658 4.091 -0.1556 -0.4877 -0.0551 29633TIP3 H145473 5.034 7.595 4.112 1.5870 0.2365 -3.0000 29633TIP3 H245474 4.980 7.731 4.151 1.4616 -0.5202 -0.3606 29634TIP3 OH245475 11.286 6.485 2.829 -0.1037 -0.0324 -0.1077 29634TIP3 H145476 11.307 6.530 2.747 0.3356 2.0255 1.0664 29634TIP3 H245477 11.367 6.441 2.853 0.3605 0.9198 0.1383 29635TIP3 OH245478 1.191 6.550 0.106 -0.1194 0.4852 -0.0729 29635TIP3 H145479 1.149 6.499 0.176 0.2210 0.1894 -0.0796 29635TIP3 H245480 1.250 6.610 0.152 0.2716 0.1373 -0.1083 29636TIP3 OH245481 0.986 8.995 8.556 0.1288 -0.1319 -0.1150 29636TIP3 H145482 0.929 8.991 8.480 0.6367 -1.0225 -0.4617 29636TIP3 H245483 1.036 9.076 8.545 -1.0777 0.6742 0.2171 29637TIP3 OH245484 3.242 10.276 2.744 -0.5739 0.5820 0.1333 29637TIP3 H145485 3.231 10.317 2.829 -1.1520 0.8389 -0.0627 29637TIP3 H245486 3.178 10.319 2.688 0.6477 1.3158 -0.7515 29638TIP3 OH245487 9.146 3.764 11.040 -0.8851 0.2891 0.2222 29638TIP3 H145488 9.089 3.830 11.080 -0.6401 0.0716 0.9455 29638TIP3 H245489 9.204 3.814 10.982 -1.1723 0.6189 0.2152 29639TIP3 OH245490 1.581 6.930 9.273 0.5183 -0.1729 -0.3988 29639TIP3 H145491 1.645 6.951 9.205 1.8224 -0.5509 0.6570 29639TIP3 H245492 1.622 6.858 9.323 -1.0216 -0.8688 -0.0726 29640TIP3 OH245493 8.527 1.866 1.293 -0.5734 -0.3766 0.1185 29640TIP3 H145494 8.561 1.797 1.236 -0.3444 -2.1301 2.2517 29640TIP3 H245495 8.467 1.820 1.352 0.2609 1.0825 2.1817 29641TIP3 OH245496 11.629 0.363 1.031 -0.3258 0.3640 0.1539 29641TIP3 H145497 11.634 0.361 0.935 1.6357 0.8923 0.2020 29641TIP3 H245498 11.703 0.416 1.058 0.8341 -1.9900 2.0543 29642TIP3 OH245499 7.665 6.716 10.651 -0.1881 -0.4271 -0.0808 29642TIP3 H145500 7.692 6.625 10.661 1.8919 -0.0874 -1.8198 29642TIP3 H245501 7.599 6.713 10.581 1.0556 -0.4959 -1.3080 29643TIP3 OH245502 3.596 1.681 13.060 0.8227 0.6593 -0.3242 29643TIP3 H145503 3.600 1.771 13.029 2.8677 1.3966 1.7292 29643TIP3 H245504 3.685 1.662 13.090 0.1928 -1.6727 0.3008 29644TIP3 OH245505 9.582 10.881 8.861 -0.2149 -0.1330 0.4342 29644TIP3 H145506 9.571 10.934 8.940 -0.9614 0.7510 -0.2340 29644TIP3 H245507 9.535 10.800 8.879 -2.7196 1.1221 -0.0613 29645TIP3 OH245508 7.518 6.693 4.147 0.3941 -0.0292 0.6008 29645TIP3 H145509 7.500 6.610 4.103 0.5969 -0.2145 0.8613 29645TIP3 H245510 7.434 6.739 4.148 0.0395 -0.6698 1.3602 29646TIP3 OH245511 8.286 6.477 10.177 -0.2268 0.3315 0.3895 29646TIP3 H145512 8.334 6.491 10.258 0.3619 -2.5063 0.6405 29646TIP3 H245513 8.353 6.460 10.111 -0.7593 -1.1682 0.1862 29647TIP3 OH245514 9.013 10.702 3.257 -0.0028 -0.1299 -0.3499 29647TIP3 H145515 8.937 10.643 3.265 0.3367 -0.4691 0.5571 29647TIP3 H245516 9.088 10.645 3.270 0.5087 -0.0306 -2.4956 29648TIP3 OH245517 0.509 6.671 0.568 -0.1451 0.0162 0.0528 29648TIP3 H145518 0.558 6.589 0.578 0.3491 0.4290 1.3111 29648TIP3 H245519 0.419 6.647 0.587 0.1332 -0.0900 1.3345 29649TIP3 OH245520 4.830 4.931 10.134 -0.4947 0.6112 -0.3122 29649TIP3 H145521 4.753 4.986 10.150 -1.4062 -1.0990 1.5099 29649TIP3 H245522 4.853 4.896 10.219 2.2718 0.9374 -0.8377 29650TIP3 OH245523 6.950 6.911 1.252 -0.0968 0.7334 0.1948 29650TIP3 H145524 7.020 6.873 1.198 -1.2574 -0.1402 -0.7702 29650TIP3 H245525 6.976 6.894 1.342 1.2095 0.9615 -0.1255 29651TIP3 OH245526 5.824 9.832 0.659 -0.7539 0.0481 0.4361 29651TIP3 H145527 5.799 9.744 0.687 0.0627 0.1975 1.7160 29651TIP3 H245528 5.769 9.850 0.582 -2.9503 -0.4884 1.8057 29652TIP3 OH245529 1.817 2.455 3.084 -0.4078 0.1811 0.4987 29652TIP3 H145530 1.771 2.412 3.157 -2.0332 0.5442 -0.2702 29652TIP3 H245531 1.749 2.501 3.037 0.3223 -1.2869 -2.1840 29653TIP3 OH245532 4.799 3.841 0.350 0.2701 -0.2722 0.4575 29653TIP3 H145533 4.809 3.914 0.288 -0.3722 -0.4290 0.1548 29653TIP3 H245534 4.763 3.882 0.429 0.4420 -0.1757 0.4863 29654TIP3 OH245535 0.985 0.156 9.954 -0.4338 -0.2358 0.0256 29654TIP3 H145536 0.930 0.078 9.945 0.6535 -1.0572 0.2212 29654TIP3 H245537 1.028 0.165 9.869 -0.2438 -0.0945 0.1362 29655TIP3 OH245538 8.410 7.469 0.203 0.3490 -0.5158 -0.7042 29655TIP3 H145539 8.463 7.527 0.148 -0.5825 -0.7647 -1.9043 29655TIP3 H245540 8.401 7.517 0.285 0.5050 0.5694 -1.2939 29656TIP3 OH245541 8.301 3.013 2.305 0.0877 0.2512 -0.5001 29656TIP3 H145542 8.397 3.017 2.298 0.3731 -2.2833 0.8368 29656TIP3 H245543 8.274 2.955 2.234 -0.4042 0.3996 -0.4397 29657TIP3 OH245544 0.783 4.751 10.489 0.1098 -0.2977 -0.2483 29657TIP3 H145545 0.709 4.691 10.499 -1.2109 1.4546 1.3316 29657TIP3 H245546 0.846 4.723 10.556 -0.7698 0.4103 0.9007 29658TIP3 OH245547 10.185 9.405 0.726 -0.5354 -0.7154 -0.0228 29658TIP3 H145548 10.228 9.484 0.692 -0.2159 -0.6745 0.4679 29658TIP3 H245549 10.242 9.334 0.700 -0.8635 -0.7995 -0.5319 29659TIP3 OH245550 2.620 6.833 11.109 -0.1529 0.6963 -0.3111 29659TIP3 H145551 2.705 6.829 11.153 -0.6782 1.1468 0.7902 29659TIP3 H245552 2.637 6.800 11.021 1.1686 0.8112 -0.1233 29660TIP3 OH245553 4.990 2.951 4.314 0.0546 0.2422 -0.1613 29660TIP3 H145554 4.949 2.993 4.239 0.7942 2.3501 0.5604 29660TIP3 H245555 4.959 3.000 4.390 1.7216 0.1474 0.6389 29661TIP3 OH245556 5.798 7.622 3.784 -0.0038 -0.1426 -0.1665 29661TIP3 H145557 5.719 7.675 3.772 0.2406 0.2204 -0.2100 29661TIP3 H245558 5.848 7.670 3.851 -0.3012 -0.9232 0.6443 29662TIP3 OH245559 1.843 10.459 3.539 -0.6600 0.1454 -0.3226 29662TIP3 H145560 1.907 10.501 3.597 -1.2929 0.0531 0.4617 29662TIP3 H245561 1.826 10.525 3.471 0.5161 0.0353 -0.7421 29663TIP3 OH245562 2.523 3.111 9.272 -0.1243 -0.0813 -0.1779 29663TIP3 H145563 2.457 3.091 9.338 0.6824 -0.3520 0.5694 29663TIP3 H245564 2.542 3.204 9.285 0.3356 -0.2315 0.2659 29664TIP3 OH245565 10.769 2.780 10.051 -0.0813 -0.9436 -0.4642 29664TIP3 H145566 10.781 2.851 9.988 1.1955 -1.6690 -1.0878 29664TIP3 H245567 10.743 2.704 9.997 -0.0221 -1.3038 0.0057 29665TIP3 OH245568 11.279 10.131 8.400 0.3804 0.3138 0.4353 29665TIP3 H145569 11.346 10.072 8.436 -1.4848 -0.7473 2.4056 29665TIP3 H245570 11.197 10.083 8.410 -0.8804 2.1309 -0.5998 29666TIP3 OH245571 2.131 3.749 3.328 0.5995 -0.2707 -0.1391 29666TIP3 H145572 2.145 3.654 3.327 2.4569 -0.0397 0.3430 29666TIP3 H245573 2.168 3.779 3.244 -0.9018 -0.0602 -0.7533 29667TIP3 OH245574 10.947 2.085 0.912 0.5043 0.1542 0.1230 29667TIP3 H145575 10.940 2.002 0.865 -1.0305 -0.4039 1.2693 29667TIP3 H245576 11.011 2.068 0.981 -1.5860 -0.8892 1.8875 29668TIP3 OH245577 10.366 6.410 9.646 -0.1016 0.3930 -0.3803 29668TIP3 H145578 10.382 6.495 9.604 1.1275 0.0304 -0.6863 29668TIP3 H245579 10.410 6.347 9.590 -1.3890 -0.5249 -0.3941 29669TIP3 OH245580 3.487 2.563 10.381 0.2941 0.5819 -0.8024 29669TIP3 H145581 3.453 2.545 10.468 -1.9461 1.6769 -1.3853 29669TIP3 H245582 3.439 2.504 10.323 1.6769 -0.0580 -1.3509 29670TIP3 OH245583 2.606 2.238 12.285 0.9791 -0.2443 -0.1177 29670TIP3 H145584 2.544 2.229 12.213 1.0346 -0.7847 -0.0968 29670TIP3 H245585 2.619 2.149 12.318 2.1169 -0.2037 -0.4232 29671TIP3 OH245586 7.201 10.048 9.099 0.5870 -0.0920 -0.1046 29671TIP3 H145587 7.260 10.049 9.175 -0.2886 -0.3219 0.5852 29671TIP3 H245588 7.141 9.976 9.116 -1.2742 1.4747 0.2666 29672TIP3 OH245589 9.839 5.389 2.764 -0.3789 -0.2726 -0.3828 29672TIP3 H145590 9.756 5.383 2.716 -0.3575 1.3043 -0.6818 29672TIP3 H245591 9.829 5.330 2.838 -1.7309 -0.2026 -0.4913 29673TIP3 OH245592 7.878 3.390 10.725 -0.5436 -0.1622 1.1981 29673TIP3 H145593 7.793 3.430 10.744 -1.5547 -0.9414 -1.2538 29673TIP3 H245594 7.873 3.302 10.763 -0.2991 0.2393 2.1829 29674TIP3 OH245595 8.849 1.861 4.133 -0.3210 0.0798 -0.9241 29674TIP3 H145596 8.821 1.780 4.176 0.1184 -0.4035 -1.5365 29674TIP3 H245597 8.808 1.930 4.185 0.9703 -0.4280 0.8995 29675TIP3 OH245598 4.743 1.506 0.189 0.2707 0.2542 0.0759 29675TIP3 H145599 4.792 1.480 0.111 -0.3255 -1.5819 0.2514 29675TIP3 H245600 4.809 1.508 0.259 0.4365 -0.3620 -0.0537 29676TIP3 OH245601 1.004 6.025 9.701 -0.0450 -0.0566 0.3912 29676TIP3 H145602 0.994 5.931 9.714 1.6938 -0.5375 -1.2639 29676TIP3 H245603 0.925 6.052 9.656 -1.0180 -0.5004 1.7762 29677TIP3 OH245604 0.047 10.669 0.056 0.4096 -0.9538 -0.4138 29677TIP3 H145605 0.021 10.759 0.036 -1.6129 -1.4121 -0.0284 29677TIP3 H245606 0.084 10.636 -0.026 3.2940 0.8478 0.0032 29678TIP3 OH245607 4.165 6.771 9.117 0.0217 -0.1304 0.4142 29678TIP3 H145608 4.183 6.677 9.111 -0.0780 -0.0868 -0.7770 29678TIP3 H245609 4.244 6.813 9.080 0.0331 0.2484 0.8616 29679TIP3 OH245610 3.679 8.587 9.641 -0.4023 0.0391 0.0539 29679TIP3 H145611 3.661 8.681 9.635 0.7041 0.3202 0.8545 29679TIP3 H245612 3.774 8.580 9.632 -0.2853 -0.8372 1.5469 29680TIP3 OH245613 6.683 9.355 9.895 -0.3639 0.0320 -0.6257 29680TIP3 H145614 6.669 9.264 9.920 -2.1021 0.3227 -0.3619 29680TIP3 H245615 6.685 9.403 9.978 -1.8807 0.4940 -0.8215 29681TIP3 OH245616 9.056 5.548 10.570 0.1238 0.0980 0.0234 29681TIP3 H145617 9.149 5.569 10.576 0.4330 -0.4430 -2.1259 29681TIP3 H245618 9.015 5.628 10.538 0.1856 -0.2787 -1.0306 29682TIP3 OH245619 10.521 5.278 9.504 0.0782 -0.6853 0.4003 29682TIP3 H145620 10.560 5.327 9.576 -0.6017 1.0383 -0.3483 29682TIP3 H245621 10.502 5.192 9.541 0.1301 0.0199 2.1414 29683TIP3 OH245622 0.357 8.008 4.016 0.6321 -0.1619 -0.1536 29683TIP3 H145623 0.452 8.009 4.003 0.8050 0.8000 0.9321 29683TIP3 H245624 0.345 7.956 4.096 0.1852 -0.7497 -0.5953 29684TIP3 OH245625 11.026 3.540 3.016 0.5434 0.2602 -0.0814 29684TIP3 H145626 11.040 3.600 2.942 0.9647 -2.0855 -2.0329 29684TIP3 H245627 11.085 3.572 3.084 0.3524 2.3507 -0.8089 29685TIP3 OH245628 6.517 5.381 9.847 -0.0625 0.3530 -0.2065 29685TIP3 H145629 6.478 5.416 9.927 -2.1561 -0.0087 -0.9946 29685TIP3 H245630 6.504 5.450 9.782 -0.0717 -0.0655 -0.6571 29686TIP3 OH245631 7.665 2.536 12.264 -0.8536 0.2498 -0.0370 29686TIP3 H145632 7.703 2.585 12.337 0.4671 -2.6993 1.4062 29686TIP3 H245633 7.589 2.491 12.302 -0.2202 -1.2325 -0.4548 29687TIP3 OH245634 5.033 6.446 4.539 -0.3413 -0.0906 -0.0816 29687TIP3 H145635 4.971 6.447 4.612 -2.8937 -2.1673 -2.0440 29687TIP3 H245636 5.040 6.537 4.512 -3.1427 0.1848 -0.1906 29688TIP3 OH245637 0.479 11.815 2.899 0.6617 0.3742 -0.3340 29688TIP3 H145638 0.540 11.791 2.829 1.0948 2.7384 -0.8234 29688TIP3 H245639 0.403 11.758 2.884 -0.0065 1.9025 -3.8768 29689TIP3 OH245640 3.943 2.799 1.930 -0.0590 -0.7097 0.1955 29689TIP3 H145641 4.031 2.815 1.896 0.3649 -2.1276 0.5305 29689TIP3 H245642 3.953 2.803 2.026 -0.6092 0.2767 0.2179 29690TIP3 OH245643 2.238 5.951 10.309 -0.0991 0.3965 0.3103 29690TIP3 H145644 2.301 5.940 10.239 -2.3463 1.0253 -1.9457 29690TIP3 H245645 2.244 5.870 10.360 1.9595 0.1587 -0.2183 29691TIP3 OH245646 0.555 1.595 10.584 -0.3697 -0.0018 0.5033 29691TIP3 H145647 0.521 1.679 10.613 -2.3184 -0.9238 1.0270 29691TIP3 H245648 0.517 1.583 10.497 0.9185 0.1856 -0.1187 29692TIP3 OH245649 9.035 2.531 0.973 -0.0064 0.0790 0.2813 29692TIP3 H145650 8.945 2.503 0.985 -0.2175 0.8130 0.4736 29692TIP3 H245651 9.068 2.546 1.062 -0.2260 1.4025 0.1611 29693TIP3 OH245652 4.149 5.775 1.678 -0.5257 -0.0750 -0.1411 29693TIP3 H145653 4.102 5.781 1.595 -0.6103 -1.0731 -0.1762 29693TIP3 H245654 4.241 5.767 1.652 -0.3840 1.0898 -0.0874 29694TIP3 OH245655 0.800 9.894 2.911 0.0089 0.0642 -0.3397 29694TIP3 H145656 0.822 9.984 2.936 0.5343 -0.0418 -0.4048 29694TIP3 H245657 0.870 9.869 2.850 0.5014 -0.7901 0.5669 29695TIP3 OH245658 4.516 1.158 10.991 -0.2816 0.5485 0.7580 29695TIP3 H145659 4.515 1.244 11.033 1.8085 -0.1206 2.3302 29695TIP3 H245660 4.506 1.096 11.063 -0.2531 -0.5477 -0.1644 29696TIP3 OH245661 10.611 6.237 12.469 0.0858 -0.5021 0.1826 29696TIP3 H145662 10.660 6.319 12.463 -0.2126 -0.3395 -0.0456 29696TIP3 H245663 10.605 6.219 12.562 -0.1959 -0.0564 0.2505 29697TIP3 OH245664 8.426 6.195 2.283 0.2096 -0.1581 -0.8253 29697TIP3 H145665 8.508 6.145 2.276 0.8064 0.6007 0.3343 29697TIP3 H245666 8.362 6.144 2.233 1.2705 -1.0273 -1.3361 29698TIP3 OH245667 5.375 11.220 11.277 -0.1725 0.5235 -1.0405 29698TIP3 H145668 5.289 11.260 11.277 -0.8842 -0.8825 0.4807 29698TIP3 H245669 5.394 11.202 11.185 -2.3243 -0.8154 -1.2763 29699TIP3 OH245670 7.297 5.768 12.275 -0.2765 -0.3610 -0.8509 29699TIP3 H145671 7.327 5.740 12.361 -1.1144 1.0618 -0.0499 29699TIP3 H245672 7.202 5.757 12.278 -0.3326 -0.0807 -1.4960 29700TIP3 OH245673 6.507 10.499 3.265 -0.0054 -0.0552 -0.7445 29700TIP3 H145674 6.594 10.523 3.233 0.4232 -1.8818 -1.0535 29700TIP3 H245675 6.474 10.436 3.201 -0.6706 -0.9612 0.4480 29701TIP3 OH245676 7.776 7.161 12.469 0.4162 0.0327 -0.2246 29701TIP3 H145677 7.721 7.237 12.449 0.9990 0.1395 -1.5375 29701TIP3 H245678 7.761 7.101 12.395 -2.3818 -2.5508 2.1649 29702TIP3 OH245679 3.854 7.486 10.262 -0.4048 0.5834 0.3733 29702TIP3 H145680 3.900 7.551 10.208 -0.9184 0.3802 -0.3137 29702TIP3 H245681 3.767 7.478 10.223 -1.1602 1.1841 1.8340 29703TIP3 OH245682 10.771 0.225 0.650 -0.3401 -1.0179 0.6844 29703TIP3 H145683 10.850 0.280 0.645 0.0629 -1.5532 0.9862 29703TIP3 H245684 10.699 0.287 0.661 -0.1296 -0.4427 -0.9695 29704TIP3 OH245685 10.445 8.930 9.221 0.1523 0.0090 -0.5355 29704TIP3 H145686 10.537 8.910 9.237 -0.1339 -0.7414 0.2769 29704TIP3 H245687 10.415 8.972 9.301 -0.2654 0.0710 -0.7204 29705TIP3 OH245688 5.369 6.818 11.515 0.1723 -0.1425 0.1018 29705TIP3 H145689 5.293 6.832 11.458 -0.4505 0.5995 1.0820 29705TIP3 H245690 5.443 6.851 11.464 -0.2353 -0.3617 -0.6508 29706TIP3 OH245691 10.848 1.581 3.034 -0.1829 -0.1585 -0.3359 29706TIP3 H145692 10.897 1.582 2.952 -0.5695 -1.9954 -0.6370 29706TIP3 H245693 10.895 1.641 3.091 0.7847 0.2465 -1.5197 29707TIP3 OH245694 0.369 4.081 3.868 0.0022 0.3710 -0.3338 29707TIP3 H145695 0.382 4.151 3.933 1.5071 1.0879 -1.3571 29707TIP3 H245696 0.278 4.089 3.842 -0.3953 0.6233 1.0463 29708TIP3 OH245697 8.615 10.780 4.476 0.1256 0.4873 1.1503 29708TIP3 H145698 8.554 10.730 4.530 0.9030 -1.3601 0.3874 29708TIP3 H245699 8.672 10.714 4.436 1.7914 2.0501 0.8012 29709TIP3 OH245700 11.714 2.588 8.698 0.1209 0.1585 0.5905 29709TIP3 H145701 11.680 2.530 8.630 0.4150 1.8231 -1.0604 29709TIP3 H245702 11.808 2.595 8.679 0.9529 -1.8701 3.1815 29710TIP3 OH245703 11.380 0.836 12.291 0.4295 0.2130 0.7180 29710TIP3 H145704 11.454 0.892 12.312 0.2936 -0.0436 1.9333 29710TIP3 H245705 11.337 0.819 12.375 0.4385 -1.6652 0.3972 29711TIP3 OH245706 1.672 8.546 9.647 -0.4477 -0.3667 -0.1244 29711TIP3 H145707 1.751 8.545 9.701 -0.9027 0.1453 0.5607 29711TIP3 H245708 1.648 8.638 9.641 0.1617 -0.2794 -2.0586 29712TIP3 OH245709 4.608 -0.009 8.690 0.0012 0.3693 -0.2259 29712TIP3 H145710 4.680 0.043 8.725 0.2317 0.2300 -0.4937 29712TIP3 H245711 4.529 0.038 8.719 0.1316 -0.4458 1.5818 29713TIP3 OH245712 0.422 0.030 3.959 -0.1484 -0.2643 -0.4285 29713TIP3 H145713 0.434 -0.061 3.985 1.2906 0.8660 3.7335 29713TIP3 H245714 0.359 0.065 4.023 1.2544 2.1822 -0.2292 29714TIP3 OH245715 4.619 1.258 4.231 -0.3917 -0.5977 -0.0501 29714TIP3 H145716 4.583 1.219 4.311 -0.3983 0.0944 0.2915 29714TIP3 H245717 4.699 1.303 4.260 -0.1032 -0.7903 -0.5295 29715TIP3 OH245718 5.782 8.972 1.166 0.7692 0.0784 0.5135 29715TIP3 H145719 5.819 8.902 1.112 -0.6782 -0.5406 0.2686 29715TIP3 H245720 5.693 8.984 1.132 -0.5707 -0.9876 3.2757 29716TIP3 OH245721 10.291 6.301 11.497 0.0180 -0.4492 -0.0772 29716TIP3 H145722 10.201 6.333 11.495 0.4266 0.8897 1.1290 29716TIP3 H245723 10.283 6.206 11.501 -1.3630 -0.3054 1.1064 29717TIP3 OH245724 5.893 5.532 4.224 -0.3509 -0.4470 -0.1688 29717TIP3 H145725 5.806 5.499 4.246 -0.4024 1.1757 2.5784 29717TIP3 H245726 5.883 5.627 4.224 1.4116 -0.2175 0.3270 29718TIP3 OH245727 2.864 1.740 10.929 -0.1167 -0.9687 0.1395 29718TIP3 H145728 2.931 1.788 10.880 -1.8421 1.8563 0.3505 29718TIP3 H245729 2.806 1.705 10.861 -0.4262 -0.2731 0.0356 29719TIP3 OH245730 2.152 1.066 11.557 -0.7270 0.1886 0.1549 29719TIP3 H145731 2.145 0.971 11.563 1.2836 -0.0647 -0.8262 29719TIP3 H245732 2.197 1.081 11.474 1.7794 1.8529 1.7189 29720TIP3 OH245733 0.601 5.216 11.400 0.1702 0.1494 0.7523 29720TIP3 H145734 0.582 5.174 11.315 -1.3704 1.1919 0.5385 29720TIP3 H245735 0.552 5.163 11.463 -3.9958 2.8530 0.1972 29721TIP3 OH245736 11.610 4.713 0.279 -0.2723 0.5715 -0.0012 29721TIP3 H145737 11.685 4.662 0.248 0.6301 -0.2629 3.1609 29721TIP3 H245738 11.560 4.651 0.333 -1.9445 1.7644 -0.0987 29722TIP3 OH245739 10.898 8.763 11.071 0.3999 -0.5249 0.3379 29722TIP3 H145740 10.909 8.745 10.978 -1.9824 0.1691 -0.1460 29722TIP3 H245741 10.983 8.742 11.110 1.8274 0.2846 -2.1353 29723TIP3 OH245742 6.148 0.993 0.861 0.3599 -0.5520 0.1133 29723TIP3 H145743 6.129 0.959 0.948 -0.2437 1.8764 1.0265 29723TIP3 H245744 6.066 1.035 0.833 0.2847 -1.9443 -2.0053 29724TIP3 OH245745 6.804 0.955 0.502 0.0158 0.1094 -0.3185 29724TIP3 H145746 6.817 0.904 0.423 0.7929 2.0215 -1.5140 29724TIP3 H245747 6.717 0.932 0.532 -0.2116 -0.8152 -1.6169 29725TIP3 OH245748 9.037 7.772 3.323 0.5190 0.8289 -0.0438 29725TIP3 H145749 8.978 7.827 3.374 -0.6517 -0.4200 -0.0010 29725TIP3 H245750 9.083 7.833 3.265 0.3815 2.0159 1.0635 29726TIP3 OH245751 6.695 6.888 10.289 0.3683 0.4572 -0.3183 29726TIP3 H145752 6.722 6.831 10.361 2.1613 -0.2420 -1.4552 29726TIP3 H245753 6.700 6.976 10.325 1.1219 0.1132 0.4658 29727TIP3 OH245754 6.222 6.339 2.957 -0.5065 0.9387 -0.4172 29727TIP3 H145755 6.127 6.349 2.958 -0.7803 -0.7416 -2.3017 29727TIP3 H245756 6.242 6.311 2.868 1.5976 -0.1025 0.3085 29728TIP3 OH245757 3.348 8.636 4.205 0.3513 -0.2751 0.5361 29728TIP3 H145758 3.440 8.616 4.226 0.9369 -0.1736 -1.6649 29728TIP3 H245759 3.344 8.732 4.206 0.7962 -0.2040 -1.1847 29729TIP3 OH245760 9.864 4.626 3.642 -0.6494 0.9048 -0.0524 29729TIP3 H145761 9.807 4.626 3.565 1.3971 -0.4339 -1.6940 29729TIP3 H245762 9.838 4.549 3.692 1.1482 -1.1734 -2.0758 29730TIP3 OH245763 9.317 7.231 0.234 0.4536 0.1389 0.0679 29730TIP3 H145764 9.222 7.235 0.223 0.4895 0.2651 -0.1957 29730TIP3 H245765 9.349 7.314 0.199 0.5557 0.6420 1.3017 29731TIP3 OH245766 3.725 4.125 8.893 -0.1030 0.2807 -0.5355 29731TIP3 H145767 3.686 4.040 8.910 -1.6127 0.6597 -1.7935 29731TIP3 H245768 3.816 4.117 8.920 -0.6479 -1.1727 0.9943 29732TIP3 OH245769 3.221 4.657 9.500 -0.0857 -0.6762 0.4728 29732TIP3 H145770 3.271 4.619 9.428 -0.6119 -1.4868 0.5247 29732TIP3 H245771 3.210 4.586 9.562 -0.1718 -0.1446 1.0718 29733TIP3 OH245772 1.830 3.611 0.478 -0.1336 0.0592 0.4149 29733TIP3 H145773 1.921 3.605 0.450 -0.3034 0.1289 -0.1823 29733TIP3 H245774 1.834 3.625 0.572 0.4716 0.0898 0.3883 29734TIP3 OH245775 6.874 3.456 1.016 0.4313 -0.2899 0.0734 29734TIP3 H145776 6.936 3.405 0.963 -1.0262 -2.7486 0.5689 29734TIP3 H245777 6.789 3.417 0.998 -0.6211 1.2607 1.4095 29735TIP3 OH245778 11.508 8.149 11.669 -0.2165 -0.0178 -0.3887 29735TIP3 H145779 11.549 8.202 11.601 -0.1348 0.2394 -0.1412 29735TIP3 H245780 11.422 8.190 11.683 -0.8029 -0.8969 -1.3100 29736TIP3 OH245781 4.339 7.979 12.316 0.1923 -0.4629 -0.3400 29736TIP3 H145782 4.286 7.950 12.390 -1.2371 0.2126 -1.0493 29736TIP3 H245783 4.318 7.916 12.246 -1.2819 0.9334 -1.2338 29737TIP3 OH245784 4.476 5.586 0.123 0.3857 -0.8411 0.0557 29737TIP3 H145785 4.427 5.610 0.202 0.4665 -1.1747 0.2074 29737TIP3 H245786 4.439 5.502 0.097 0.0825 -0.5449 -0.4915 29738TIP3 OH245787 6.860 4.331 9.524 0.3114 -0.2995 -0.5181 29738TIP3 H145788 6.790 4.396 9.527 0.3401 -0.1841 3.7380 29738TIP3 H245789 6.941 4.382 9.529 0.5821 -0.5805 -1.6658 29739TIP3 OH245790 3.139 2.828 12.853 0.3901 -0.3981 0.1564 29739TIP3 H145791 3.223 2.784 12.854 0.0064 -1.1664 1.9870 29739TIP3 H245792 3.160 2.919 12.831 1.2028 -1.2949 -3.5805 29740TIP3 OH245793 1.657 1.403 1.483 0.7696 0.2294 -0.2460 29740TIP3 H145794 1.745 1.440 1.486 0.9981 -0.3024 -0.1844 29740TIP3 H245795 1.653 1.361 1.397 -0.0064 1.6369 -0.9285 29741TIP3 OH245796 6.233 8.974 12.985 0.0653 0.1091 -0.1923 29741TIP3 H145797 6.160 8.954 12.927 -0.7041 1.3149 0.3172 29741TIP3 H245798 6.198 8.961 13.073 0.6859 0.0220 0.0487 29742TIP3 OH245799 0.119 2.098 3.135 -0.3871 -0.2431 -0.0332 29742TIP3 H145800 0.210 2.098 3.167 -0.0216 0.2932 -1.0288 29742TIP3 H245801 0.077 2.170 3.182 -0.6946 -1.3104 1.4237 29743TIP3 OH245802 8.075 3.501 2.682 -0.5409 0.0029 -0.8493 29743TIP3 H145803 8.092 3.587 2.720 -1.7296 -0.8653 1.9053 29743TIP3 H245804 8.161 3.468 2.657 0.3791 0.6272 1.2983 29744TIP3 OH245805 11.546 5.783 10.557 0.1850 1.3186 0.0510 29744TIP3 H145806 11.636 5.797 10.585 0.2660 3.0321 -0.9254 29744TIP3 H245807 11.543 5.691 10.530 1.1640 0.7674 1.6444 29745TIP3 OH245808 0.642 8.148 0.156 -0.0514 -0.3253 0.2385 29745TIP3 H145809 0.635 8.080 0.090 1.1482 0.5298 -0.8120 29745TIP3 H245810 0.580 8.216 0.127 1.3626 0.6016 -0.7532 29746TIP3 OH245811 11.356 4.581 9.559 0.0330 0.4105 0.2247 29746TIP3 H145812 11.283 4.589 9.620 -0.3023 -0.2477 -0.0780 29746TIP3 H245813 11.430 4.555 9.613 0.7300 3.5483 0.9638 29747TIP3 OH245814 6.166 5.914 11.306 -0.7048 0.0151 0.0389 29747TIP3 H145815 6.137 5.872 11.387 -1.8921 1.2263 0.2832 29747TIP3 H245816 6.253 5.947 11.325 -0.3610 -1.0245 0.3160 29748TIP3 OH245817 2.166 3.905 2.117 -0.4861 -0.2821 -0.1106 29748TIP3 H145818 2.259 3.882 2.120 -0.3723 -0.0334 -1.1675 29748TIP3 H245819 2.129 3.847 2.049 -1.2251 -0.7657 0.6847 29749TIP3 OH245820 2.654 11.088 2.969 -0.0162 -0.5322 0.2693 29749TIP3 H145821 2.684 11.165 2.921 -2.2487 0.0664 -0.3207 29749TIP3 H245822 2.562 11.107 2.988 -0.0887 -2.2077 1.8901 29750TIP3 OH245823 1.867 4.168 11.794 -0.3798 -0.2394 -0.2746 29750TIP3 H145824 1.798 4.233 11.777 0.1948 0.3054 -0.5443 29750TIP3 H245825 1.829 4.110 11.860 -0.0815 1.7394 1.7700 29751TIP3 OH245826 3.142 0.362 4.976 -0.1994 0.1040 -0.1071 29751TIP3 H145827 3.145 0.410 5.059 -0.8556 -0.5012 0.2738 29751TIP3 H245828 3.209 0.295 4.984 -0.8382 -0.5032 0.2920 29752TIP3 OH245829 2.158 8.995 1.563 -0.1875 -0.0884 -0.0481 29752TIP3 H145830 2.167 9.065 1.499 1.8501 -0.0793 0.1735 29752TIP3 H245831 2.107 8.927 1.519 -3.3076 1.9498 0.1505 29753TIP3 OH245832 0.858 3.222 1.707 0.3255 -0.6806 -0.3650 29753TIP3 H145833 0.775 3.266 1.729 1.6996 1.5949 0.6094 29753TIP3 H245834 0.879 3.253 1.619 1.9528 1.8613 0.8165 29754TIP3 OH245835 5.229 9.684 0.036 -0.0549 0.9337 0.6520 29754TIP3 H145836 5.189 9.688 -0.051 1.8691 -0.0633 -0.3525 29754TIP3 H245837 5.172 9.625 0.085 -0.5767 0.6129 -0.3045 29755TIP3 OH245838 7.351 4.412 12.841 0.7413 0.0087 0.5444 29755TIP3 H145839 7.320 4.503 12.833 0.0368 -0.1535 1.2542 29755TIP3 H245840 7.322 4.385 12.929 1.5439 -0.6783 0.6053 29756TIP3 OH245841 3.064 9.495 9.466 0.0205 0.4458 0.0303 29756TIP3 H145842 3.118 9.500 9.544 1.7946 0.0342 -1.0997 29756TIP3 H245843 3.097 9.566 9.410 -0.2439 -0.1342 -0.8890 29757TIP3 OH245844 2.941 0.468 11.859 -0.0200 0.3242 -0.6295 29757TIP3 H145845 2.951 0.442 11.767 2.5754 -1.6417 0.0769 29757TIP3 H245846 2.993 0.548 11.866 0.6154 -0.0735 -0.6961 29758TIP3 OH245847 1.159 1.210 12.574 0.0136 0.1022 -0.1977 29758TIP3 H145848 1.218 1.229 12.500 0.1710 0.0107 -0.0977 29758TIP3 H245849 1.077 1.253 12.551 -0.1900 -0.5742 -0.8006 29759TIP3 OH245850 7.118 4.307 0.124 0.1143 -0.5183 0.0860 29759TIP3 H145851 7.042 4.282 0.072 0.0018 0.2498 -0.1389 29759TIP3 H245852 7.151 4.225 0.161 -1.2740 -0.7767 0.7986 29760TIP3 OH245853 6.340 9.326 3.770 0.1051 -0.0136 0.1821 29760TIP3 H145854 6.249 9.308 3.749 0.4839 0.4209 -2.0318 29760TIP3 H245855 6.372 9.245 3.810 -1.0153 -0.4555 0.2088 29761TIP3 OH245856 9.568 8.158 0.128 -0.3575 1.1517 0.3596 29761TIP3 H145857 9.596 8.217 0.198 -0.8280 2.1360 -0.2608 29761TIP3 H245858 9.485 8.123 0.158 0.6178 -0.3913 1.4002 29762TIP3 OH245859 9.314 10.878 9.887 -0.4950 0.2968 -0.1238 29762TIP3 H145860 9.360 10.863 9.804 0.8498 -2.8549 1.0547 29762TIP3 H245861 9.364 10.946 9.931 1.2403 -0.8363 -0.2442 29763TIP3 OH245862 0.365 4.071 11.958 0.5233 0.3028 0.7152 29763TIP3 H145863 0.458 4.078 11.977 0.8592 -0.4691 -0.5203 29763TIP3 H245864 0.329 4.017 12.029 1.2716 -0.4879 0.5071 29764TIP3 OH245865 4.051 10.191 2.321 -0.0822 0.3358 0.1881 29764TIP3 H145866 4.089 10.189 2.233 0.7192 -0.2237 0.5352 29764TIP3 H245867 4.103 10.256 2.367 -0.3322 0.4373 0.3231 29765TIP3 OH245868 2.285 1.212 8.426 0.2295 -0.1545 -0.1240 29765TIP3 H145869 2.339 1.283 8.391 -1.7065 1.3269 -0.2385 29765TIP3 H245870 2.279 1.230 8.520 3.2572 -2.6694 0.7164 29766TIP3 OH245871 1.458 7.280 8.652 -0.2228 0.2517 0.4723 29766TIP3 H145872 1.535 7.303 8.703 -1.0502 0.1586 1.8246 29766TIP3 H245873 1.396 7.351 8.667 -0.7065 -0.0703 0.0790 29767TIP3 OH245874 4.665 0.361 3.593 0.1268 0.4840 -0.1598 29767TIP3 H145875 4.630 0.423 3.657 -2.1662 0.1675 -0.9981 29767TIP3 H245876 4.746 0.402 3.561 -0.2760 2.0684 0.7546 29768TIP3 OH245877 1.922 1.402 8.750 0.3268 0.5268 0.4098 29768TIP3 H145878 1.894 1.441 8.833 -0.7556 0.0615 0.2781 29768TIP3 H245879 1.853 1.426 8.688 0.5690 -0.0653 -0.0950 29769TIP3 OH245880 4.186 5.465 2.119 -0.1195 0.1497 -0.7571 29769TIP3 H145881 4.106 5.432 2.157 -0.6103 1.8792 -0.1963 29769TIP3 H245882 4.162 5.490 2.030 -0.1982 0.6148 -0.6078 29770TIP3 OH245883 0.320 10.995 9.990 -0.0113 0.3813 -0.1913 29770TIP3 H145884 0.237 10.997 10.037 0.5138 1.4246 0.7544 29770TIP3 H245885 0.345 11.087 9.982 1.1520 0.0782 -0.2684 29771TIP3 OH245886 2.272 8.336 12.067 -0.3829 -0.2318 0.0122 29771TIP3 H145887 2.347 8.330 12.125 0.0387 -0.1777 -0.5157 29771TIP3 H245888 2.213 8.398 12.109 -0.4018 -0.7213 0.7245 29772TIP3 OH245889 0.553 6.542 3.775 -0.3788 0.5664 -0.5062 29772TIP3 H145890 0.616 6.588 3.830 0.0167 0.3929 -0.8135 29772TIP3 H245891 0.503 6.488 3.836 -0.0903 0.5461 -0.2876 29773TIP3 OH245892 1.552 6.567 11.092 -0.3026 -0.6457 0.5366 29773TIP3 H145893 1.634 6.545 11.050 -0.0898 1.0796 -0.0517 29773TIP3 H245894 1.575 6.635 11.156 -0.9763 -1.5712 1.7992 29774TIP3 OH245895 1.643 4.789 10.426 -0.2844 -0.7817 -0.5511 29774TIP3 H145896 1.701 4.724 10.386 -0.5865 -0.7644 -1.0256 29774TIP3 H245897 1.582 4.737 10.480 -0.5553 -0.9014 -0.9660 29775TIP3 OH245898 2.281 8.013 10.596 -0.1571 -0.1754 0.6412 29775TIP3 H145899 2.200 8.062 10.582 0.2628 0.3127 -0.1392 29775TIP3 H245900 2.267 7.967 10.679 -1.1345 0.0920 0.6368 29776TIP3 OH245901 1.228 6.160 9.569 -0.3244 0.3774 0.2787 29776TIP3 H145902 1.300 6.153 9.632 -0.4831 -1.0240 0.3274 29776TIP3 H245903 1.151 6.133 9.618 -1.1298 2.8574 0.5357 29777TIP3 OH245904 9.188 6.983 11.615 -0.2588 -0.1920 0.2799 29777TIP3 H145905 9.167 7.004 11.524 -1.2765 0.2513 0.6127 29777TIP3 H245906 9.211 7.067 11.655 1.2896 -0.5254 0.1751 29778TIP3 OH245907 1.082 11.012 12.794 -0.0752 -0.0749 0.1369 29778TIP3 H145908 1.073 10.964 12.712 0.8660 -1.3986 0.7640 29778TIP3 H245909 1.089 11.104 12.768 3.5512 -0.6782 -1.5851 29779TIP3 OH245910 6.030 10.428 2.496 0.3215 0.0870 0.7062 29779TIP3 H145911 6.024 10.523 2.502 1.1741 0.1308 0.9407 29779TIP3 H245912 6.111 10.412 2.449 -0.3288 -0.5133 -0.2329 29780TIP3 OH245913 7.183 2.990 8.445 0.5231 -0.0559 -0.3727 29780TIP3 H145914 7.112 3.037 8.401 0.3392 1.3349 1.2644 29780TIP3 H245915 7.219 3.055 8.506 0.7037 -1.8529 1.5436 29781TIP3 OH245916 1.352 6.571 10.896 -0.3120 -0.5077 0.2463 29781TIP3 H145917 1.324 6.662 10.892 -1.6647 -0.8962 0.2564 29781TIP3 H245918 1.439 6.574 10.935 -0.7602 0.7099 1.2089 29782TIP3 OH245919 2.300 3.070 1.327 -0.3983 -0.5869 0.1093 29782TIP3 H145920 2.229 3.050 1.265 0.3745 0.4507 -1.1709 29782TIP3 H245921 2.351 2.990 1.331 -1.0003 -0.9755 0.1537 29783TIP3 OH245922 5.069 1.809 8.552 -0.1870 0.0484 0.3463 29783TIP3 H145923 5.120 1.855 8.486 -1.4281 -0.7600 -1.2478 29783TIP3 H245924 5.100 1.845 8.636 2.3822 0.1353 -0.5622 29784TIP3 OH245925 7.414 5.504 4.140 -0.0340 0.2467 0.5176 29784TIP3 H145926 7.357 5.533 4.212 -0.0012 0.6887 0.3684 29784TIP3 H245927 7.454 5.584 4.108 1.4673 -0.1683 1.2759 29785TIP3 OH245928 9.777 10.659 10.326 0.2947 0.2218 -0.7666 29785TIP3 H145929 9.868 10.679 10.307 0.4215 -1.4366 -2.2382 29785TIP3 H245930 9.728 10.704 10.257 -0.0179 1.0473 -0.0252 29786TIP3 OH245931 6.137 5.724 3.041 -0.4135 -0.2235 0.0628 29786TIP3 H145932 6.078 5.668 3.090 -1.4736 -0.0782 -0.9902 29786TIP3 H245933 6.200 5.664 3.002 -1.6785 -0.7646 -1.2506 29787TIP3 OH245934 8.987 2.008 10.256 -0.4365 0.3780 0.3291 29787TIP3 H145935 8.964 1.916 10.269 1.2034 0.1913 2.3995 29787TIP3 H245936 8.982 2.020 10.161 2.1175 -2.7198 -0.4085 29788TIP3 OH245937 5.035 0.957 2.390 -0.3074 -0.6961 0.0548 29788TIP3 H145938 5.036 0.946 2.295 -2.2276 0.5333 -0.1691 29788TIP3 H245939 5.082 1.039 2.405 1.6163 -1.7986 0.3929 29789TIP3 OH245940 10.370 8.566 9.345 -0.0731 -0.6154 0.4438 29789TIP3 H145941 10.311 8.497 9.374 -1.4403 0.6710 0.8531 29789TIP3 H245942 10.347 8.641 9.400 1.3193 0.1945 -0.0356 29790TIP3 OH245943 6.555 0.366 11.504 0.4371 -0.8718 0.0931 29790TIP3 H145944 6.569 0.318 11.586 0.2290 -0.1861 0.5330 29790TIP3 H245945 6.576 0.457 11.525 -1.2313 -0.3964 -0.1534 29791TIP3 OH245946 6.151 2.225 9.026 -0.2317 0.2345 0.1987 29791TIP3 H145947 6.235 2.269 9.013 0.0306 -0.4148 -0.3468 29791TIP3 H245948 6.089 2.279 8.977 -0.0442 0.4186 0.1595 29792TIP3 OH245949 10.274 4.196 9.664 -0.2296 -0.5096 -0.2553 29792TIP3 H145950 10.292 4.234 9.750 1.3034 0.4167 -0.9326 29792TIP3 H245951 10.358 4.202 9.618 -0.5349 -2.6880 -1.1994 29793TIP3 OH245952 9.142 7.815 11.236 -0.3454 0.3431 0.0709 29793TIP3 H145953 9.050 7.829 11.213 -0.3862 -0.0720 -0.0256 29793TIP3 H245954 9.139 7.786 11.327 -0.1623 2.3118 0.7476 29794TIP3 OH245955 10.851 1.997 4.127 -0.2152 0.1776 0.0867 29794TIP3 H145956 10.924 2.058 4.133 1.1010 -1.2791 -0.4969 29794TIP3 H245957 10.829 1.994 4.034 0.0685 -0.5867 0.0329 29795TIP3 OH245958 2.040 5.840 10.106 -0.5745 0.8085 0.2726 29795TIP3 H145959 2.077 5.752 10.114 0.7833 1.3814 0.6603 29795TIP3 H245960 2.074 5.887 10.183 -1.3596 1.6407 0.1273 29796TIP3 OH245961 0.042 10.856 2.436 -0.3831 -0.4016 0.3242 29796TIP3 H145962 -0.053 10.844 2.428 -0.2487 -1.8776 0.5690 29796TIP3 H245963 0.054 10.896 2.522 -0.8204 0.6292 -0.0750 29797TIP3 OH245964 6.105 0.469 1.214 0.1990 -0.4705 -0.0044 29797TIP3 H145965 6.176 0.419 1.254 1.4203 1.2105 0.0115 29797TIP3 H245966 6.145 0.514 1.140 -1.1664 -0.5124 -0.8115 29798TIP3 OH245967 8.505 7.700 0.690 0.3519 0.6801 -0.0095 29798TIP3 H145968 8.562 7.775 0.709 1.0112 0.1787 0.0031 29798TIP3 H245969 8.475 7.671 0.776 0.4648 0.6477 0.0199 29799TIP3 OH245970 3.944 5.440 1.259 -0.4853 0.2935 -0.3225 29799TIP3 H145971 3.932 5.428 1.165 0.1470 -2.3536 -0.1437 29799TIP3 H245972 4.039 5.448 1.271 -0.6061 1.3945 0.0561 29800TIP3 OH245973 10.637 0.058 11.182 0.3201 -0.5538 -0.4331 29800TIP3 H145974 10.544 0.034 11.179 -0.2787 1.1861 1.5783 29800TIP3 H245975 10.645 0.111 11.261 3.3188 -1.7008 0.1527 29801TIP3 OH245976 9.124 8.828 0.706 0.5643 -0.6437 -0.2230 29801TIP3 H145977 9.218 8.817 0.690 0.8062 1.5859 -0.7659 29801TIP3 H245978 9.097 8.893 0.641 -1.5006 -1.6636 -0.4481 29802TIP3 OH245979 7.263 9.832 9.309 -0.5821 -0.0783 0.1029 29802TIP3 H145980 7.172 9.830 9.339 -0.4706 -1.3387 0.4185 29802TIP3 H245981 7.309 9.887 9.372 -1.2702 1.3114 -0.5545 29803TIP3 OH245982 10.576 8.108 2.019 0.5274 0.2293 -0.0981 29803TIP3 H145983 10.537 8.043 2.078 1.2621 -0.4253 -0.3173 29803TIP3 H245984 10.559 8.192 2.062 1.1895 -0.2376 1.1351 29804TIP3 OH245985 10.685 9.778 11.445 -0.1448 -0.3723 -0.5124 29804TIP3 H145986 10.610 9.737 11.487 -0.3174 0.2043 -0.2318 29804TIP3 H245987 10.680 9.753 11.353 -0.2548 -0.9461 -0.3482 29805TIP3 OH245988 2.940 5.903 0.954 -0.1841 -0.1555 -0.4106 29805TIP3 H145989 2.906 5.831 0.901 0.9812 1.5559 -3.8007 29805TIP3 H245990 3.021 5.868 0.993 -0.1915 -0.9846 -1.1141 29806TIP3 OH245991 1.693 1.503 12.940 -0.3417 -0.3611 -0.4772 29806TIP3 H145992 1.643 1.578 12.908 -1.0241 -1.5582 -2.4295 29806TIP3 H245993 1.777 1.540 12.968 -0.8452 1.1837 -0.9320 29807TIP3 OH245994 5.465 3.406 2.615 0.1240 0.6620 -0.3144 29807TIP3 H145995 5.504 3.460 2.684 1.0589 -1.5857 1.0663 29807TIP3 H245996 5.538 3.383 2.558 -0.2601 0.8686 -0.8981 29808TIP3 OH245997 0.731 4.370 10.777 0.1777 0.0224 -0.3451 29808TIP3 H145998 0.655 4.367 10.718 -0.7607 1.9958 0.6553 29808TIP3 H245999 0.803 4.399 10.721 0.3255 -2.1262 -1.3645 29809TIP3 OH246000 9.135 5.635 11.963 -0.2132 -0.2535 0.4527 29809TIP3 H146001 9.131 5.712 11.905 -1.6668 -0.9932 -0.4894 29809TIP3 H246002 9.129 5.672 12.052 0.7550 0.8120 0.0974 29810TIP3 OH246003 3.316 5.607 4.339 0.5943 -0.6041 1.5918 29810TIP3 H146004 3.229 5.611 4.299 1.0092 -5.1454 -0.4086 29810TIP3 H246005 3.372 5.656 4.279 0.0827 -1.4393 0.4010 29811TIP3 OH246006 2.890 8.130 10.677 -0.1456 0.2185 -0.3364 29811TIP3 H146007 2.981 8.104 10.662 0.1491 -0.8059 2.7187 29811TIP3 H246008 2.841 8.048 10.681 -1.2255 0.7450 -1.6557 29812TIP3 OH246009 7.518 10.171 9.521 -0.1659 -0.4225 0.0526 29812TIP3 H146010 7.613 10.185 9.526 -0.3263 0.5970 0.3381 29812TIP3 H246011 7.480 10.253 9.552 -1.1421 -1.3583 1.4111 29813TIP3 OH246012 11.634 10.727 10.027 -0.5607 -0.3691 -0.5146 29813TIP3 H146013 11.612 10.817 10.003 -1.8798 -0.6107 -0.3028 29813TIP3 H246014 11.689 10.736 10.105 2.3074 0.3428 -2.4720 29814TIP3 OH246015 5.478 4.465 3.557 0.6546 0.1504 -0.1661 29814TIP3 H146016 5.440 4.405 3.492 0.8376 0.0692 -0.1992 29814TIP3 H246017 5.447 4.552 3.531 -1.2662 -0.0974 1.0122 29815TIP3 OH246018 8.303 4.660 0.974 0.1085 0.3768 -0.0166 29815TIP3 H146019 8.342 4.722 1.036 -1.3763 0.6400 0.7081 29815TIP3 H246020 8.226 4.626 1.020 0.4471 -1.4342 -0.7124 29816TIP3 OH246021 10.407 10.185 0.040 0.1316 0.1837 -0.4351 29816TIP3 H146022 10.358 10.110 0.008 -1.0079 -0.1126 1.7807 29816TIP3 H246023 10.480 10.195 -0.021 -1.8276 -0.2925 -2.9944 29817TIP3 OH246024 7.978 3.474 4.617 -0.4872 -0.4617 0.1397 29817TIP3 H146025 7.946 3.483 4.706 1.5281 -0.4303 0.9078 29817TIP3 H246026 8.054 3.532 4.613 -0.4606 -0.5679 -1.5509 29818TIP3 OH246027 7.450 9.328 10.242 0.2324 -0.4093 -0.6105 29818TIP3 H146028 7.450 9.402 10.302 0.1594 -0.0806 -1.0094 29818TIP3 H246029 7.370 9.340 10.190 1.3168 0.4763 -2.1784 29819TIP3 OH246030 7.544 4.100 0.640 0.0001 -0.3513 -0.4547 29819TIP3 H146031 7.516 4.190 0.630 0.1112 -0.4262 -1.5955 29819TIP3 H246032 7.494 4.067 0.714 -0.2798 0.5479 -0.2338 29820TIP3 OH246033 6.386 3.635 9.542 -0.5407 0.2371 -0.2344 29820TIP3 H146034 6.348 3.548 9.550 -1.0922 0.5228 0.4117 29820TIP3 H246035 6.457 3.636 9.607 0.4413 -0.2160 -1.2754 29821TIP3 OH246036 9.770 9.710 1.938 -0.9067 0.1460 -0.9102 29821TIP3 H146037 9.755 9.680 2.027 -0.3308 -0.8179 -1.1206 29821TIP3 H246038 9.863 9.733 1.935 -1.0356 0.6539 -1.1293 29822TIP3 OH246039 0.620 0.891 11.820 -0.2048 0.0773 0.1217 29822TIP3 H146040 0.652 0.880 11.910 1.0847 1.9502 -0.0600 29822TIP3 H246041 0.526 0.873 11.826 0.0333 -0.9233 1.6058 29823TIP3 OH246042 4.576 5.044 10.176 -0.4070 -0.1777 -0.4274 29823TIP3 H146043 4.512 5.075 10.240 -0.4852 1.2879 -1.1815 29823TIP3 H246044 4.532 4.972 10.132 -1.3706 0.4908 -0.5990 29824TIP3 OH246045 7.148 1.557 8.757 0.1290 -0.0375 -0.8679 29824TIP3 H146046 7.220 1.503 8.791 1.6258 1.3291 -1.7484 29824TIP3 H246047 7.160 1.556 8.662 -0.3318 1.1211 -0.9484 29825TIP3 OH246048 5.125 2.401 2.199 0.0248 -0.2371 -0.5349 29825TIP3 H146049 5.217 2.425 2.188 0.1840 -0.1788 0.7340 29825TIP3 H246050 5.102 2.357 2.117 1.1363 -0.1210 -0.9313 29826TIP3 OH246051 5.272 7.359 11.857 0.4834 -0.0071 -0.1835 29826TIP3 H146052 5.241 7.269 11.870 0.8474 0.0314 1.1232 29826TIP3 H246053 5.323 7.356 11.777 1.1601 -1.1621 0.2714 29827TIP3 OH246054 9.116 5.684 2.467 -0.0244 -0.1949 -0.4170 29827TIP3 H146055 9.150 5.596 2.483 -0.9697 -0.1850 1.9220 29827TIP3 H246056 9.029 5.670 2.429 0.3441 -0.2266 -1.2873 29828TIP3 OH246057 3.963 8.072 12.760 0.1721 0.0314 -0.6744 29828TIP3 H146058 4.017 7.994 12.753 -1.4416 -1.1366 -0.7348 29828TIP3 H246059 3.991 8.114 12.842 0.8648 -0.7569 -0.4953 29829TIP3 OH246060 9.994 6.244 9.395 -0.6460 -0.1335 0.2581 29829TIP3 H146061 10.003 6.322 9.451 -0.7671 -0.1043 0.2356 29829TIP3 H246062 10.027 6.273 9.310 -0.6932 -0.1075 0.2488 29830TIP3 OH246063 7.001 3.499 9.185 0.3801 -1.0511 0.5669 29830TIP3 H146064 6.971 3.569 9.243 -0.8266 -0.8410 -0.2541 29830TIP3 H246065 6.921 3.452 9.163 0.2466 0.5338 -3.0734 29831TIP3 OH246066 1.114 8.873 11.077 0.3917 0.2599 0.6723 29831TIP3 H146067 1.052 8.900 11.009 -0.3193 -0.3141 1.0737 29831TIP3 H246068 1.185 8.936 11.071 0.4709 0.0704 -0.7673 29832TIP3 OH246069 1.463 5.010 4.025 0.1716 0.3254 -0.2683 29832TIP3 H146070 1.449 4.948 3.954 -0.4476 1.4957 -1.1968 29832TIP3 H246071 1.378 5.054 4.036 0.8930 1.7827 -0.3896 29833TIP3 OH246072 9.155 7.640 11.764 -0.3321 -0.2973 -0.0450 29833TIP3 H146073 9.222 7.572 11.756 -1.5617 -1.4752 -0.6036 29833TIP3 H246074 9.116 7.625 11.850 -0.3113 0.0110 0.0217 29834TIP3 OH246075 10.776 8.238 9.685 0.2928 -0.4817 -0.0703 29834TIP3 H146076 10.827 8.176 9.632 -0.9178 -0.4676 -1.3092 29834TIP3 H246077 10.705 8.184 9.721 1.2046 -0.5347 1.7533 29835TIP3 OH246078 2.093 3.019 12.854 0.1788 0.2222 0.0846 29835TIP3 H146079 2.132 3.080 12.917 2.8643 -2.0429 0.8301 29835TIP3 H246080 2.140 3.037 12.772 2.4947 -2.0032 0.7972 29836TIP3 OH246081 7.798 5.284 2.475 0.2782 -0.5807 0.4075 29836TIP3 H146082 7.791 5.195 2.441 -2.3151 -0.4582 0.4761 29836TIP3 H246083 7.734 5.289 2.545 0.9215 1.1320 0.9426 29837TIP3 OH246084 10.665 8.616 12.017 -0.8220 0.2044 -0.1685 29837TIP3 H146085 10.597 8.577 11.961 -0.3198 -0.5989 -0.2379 29837TIP3 H246086 10.688 8.698 11.974 -0.2701 -0.5119 -1.2994 29838TIP3 OH246087 4.618 0.574 10.156 -0.8881 -0.0684 -0.7453 29838TIP3 H146088 4.613 0.493 10.207 -3.2124 0.3560 -0.1662 29838TIP3 H246089 4.710 0.581 10.130 -0.0323 -1.3464 1.6745 29839TIP3 OH246090 10.395 5.208 0.625 0.0831 0.1961 0.0643 29839TIP3 H146091 10.331 5.267 0.586 -1.1330 -1.0539 0.0763 29839TIP3 H246092 10.384 5.125 0.578 1.1689 -0.2588 0.5732 29840TIP3 OH246093 1.983 8.049 0.883 0.4441 0.0302 -0.3110 29840TIP3 H146094 1.891 8.028 0.867 0.4728 -0.9879 0.7707 29840TIP3 H246095 2.012 8.092 0.802 -0.1699 -2.3486 -1.8841 29841TIP3 OH246096 1.830 6.051 8.708 -0.3506 -0.1439 -0.0455 29841TIP3 H146097 1.878 6.033 8.626 0.4136 -0.2551 0.4122 29841TIP3 H246098 1.817 6.146 8.707 0.4282 -0.0236 0.1015 29842TIP3 OH246099 3.291 2.179 2.098 0.2908 0.1764 0.1193 29842TIP3 H146100 3.343 2.173 2.178 -0.4302 -1.1382 0.5318 29842TIP3 H246101 3.353 2.209 2.031 1.2810 -0.1660 0.8544 29843TIP3 OH246102 9.472 2.099 0.972 -0.3893 0.2516 -0.4980 29843TIP3 H146103 9.497 2.035 1.038 0.4182 0.0035 -1.0242 29843TIP3 H246104 9.491 2.184 1.012 -0.9403 0.1456 -0.0064 29844TIP3 OH246105 10.516 6.597 8.693 0.0077 -0.1660 0.2487 29844TIP3 H146106 10.458 6.673 8.687 -2.2221 -1.8044 -0.0432 29844TIP3 H246107 10.542 6.594 8.785 -1.7892 -0.3433 0.7824 29845TIP3 OH246108 9.034 1.406 1.156 0.0142 -0.1670 0.3154 29845TIP3 H146109 8.982 1.486 1.160 -2.1080 -1.4748 0.4410 29845TIP3 H246110 9.124 1.436 1.143 -0.5339 2.2556 1.6409 29846TIP3 OH246111 11.607 11.304 12.805 0.6265 0.2120 -0.0833 29846TIP3 H146112 11.622 11.376 12.866 -1.0975 -0.2017 0.8789 29846TIP3 H246113 11.646 11.227 12.848 0.0197 0.0541 0.1951 29847TIP3 OH246114 2.115 4.555 0.128 0.4798 0.0864 -0.1407 29847TIP3 H146115 2.088 4.478 0.078 1.1276 -0.5601 0.4765 29847TIP3 H246116 2.209 4.561 0.114 0.6437 -0.0055 0.8474 29848TIP3 OH246117 7.725 5.135 8.190 -1.0443 0.4665 0.4492 29848TIP3 H146118 7.692 5.054 8.151 -0.6371 -0.4460 1.9257 29848TIP3 H246119 7.652 5.166 8.243 -0.5229 -0.0434 1.4907 29849TIP3 OH246120 9.760 5.093 2.174 -0.0363 0.9005 0.4515 29849TIP3 H146121 9.685 5.144 2.143 -0.4991 -1.7466 -3.5006 29849TIP3 H246122 9.837 5.143 2.147 -0.4700 0.5128 -1.6228 29850TIP3 OH246123 8.287 9.340 12.358 -0.5689 -0.2323 0.4511 29850TIP3 H146124 8.350 9.305 12.421 -0.0555 0.5102 0.3606 29850TIP3 H246125 8.277 9.269 12.294 2.1130 0.4831 -0.9322 29851TIP3 OH246126 4.228 7.167 3.429 0.1399 -0.4700 0.3579 29851TIP3 H146127 4.240 7.140 3.337 -0.1085 -0.2441 0.2575 29851TIP3 H246128 4.151 7.224 3.427 -0.6817 -1.5349 0.9182 29852TIP3 OH246129 10.475 5.624 11.188 -0.8478 -0.2177 -0.2431 29852TIP3 H146130 10.557 5.670 11.168 -0.3539 -1.2449 -0.6385 29852TIP3 H246131 10.410 5.665 11.131 -0.2561 -0.5118 -1.1431 29853TIP3 OH246132 4.037 0.996 11.733 0.0382 0.1592 0.8728 29853TIP3 H146133 3.971 1.051 11.689 -1.7195 -0.7811 2.2558 29853TIP3 H246134 4.083 1.057 11.791 2.2021 1.3681 -1.8295 29854TIP3 OH246135 9.916 5.064 10.561 -0.1143 -0.2364 0.7404 29854TIP3 H146136 10.001 5.059 10.517 -0.4876 -0.5650 0.0561 29854TIP3 H246137 9.879 4.976 10.554 -1.9775 0.6300 -1.9406 29855TIP3 OH246138 11.778 10.407 3.181 -0.0379 0.3921 0.9132 29855TIP3 H146139 11.781 10.501 3.198 0.1752 0.0066 3.3378 29855TIP3 H246140 11.687 10.389 3.157 -0.2821 1.0862 1.3071 29856TIP3 OH246141 4.901 5.830 3.628 -0.0947 -0.3883 -0.5584 29856TIP3 H146142 4.965 5.894 3.596 0.9014 -0.7657 0.6130 29856TIP3 H246143 4.817 5.865 3.599 0.5299 0.7835 -1.0543 29857TIP3 OH246144 11.756 8.875 0.412 0.3050 -0.0825 0.1631 29857TIP3 H146145 11.679 8.869 0.356 0.0294 -0.6806 0.5797 29857TIP3 H246146 11.761 8.967 0.437 0.1859 0.1035 -0.5028 29858TIP3 OH246147 1.722 9.372 1.251 0.0140 0.2346 0.6344 29858TIP3 H146148 1.769 9.424 1.187 -0.4054 0.0377 0.1552 29858TIP3 H246149 1.712 9.286 1.209 -2.6977 0.8705 -0.2587 29859TIP3 OH246150 6.036 11.354 10.709 0.1376 0.0686 -0.2574 29859TIP3 H146151 6.111 11.296 10.719 0.5932 -0.0810 -3.5956 29859TIP3 H246152 6.058 11.430 10.764 2.8644 0.0809 -1.1792 29860TIP3 OH246153 7.936 4.728 0.422 -0.4764 0.1542 0.0856 29860TIP3 H146154 7.874 4.655 0.423 -0.6653 0.2645 2.6223 29860TIP3 H246155 8.021 4.687 0.404 -1.0119 -0.1649 -2.0247 29861TIP3 OH246156 4.848 1.582 12.115 0.6013 0.2845 0.3816 29861TIP3 H146157 4.924 1.587 12.172 -1.0950 -0.3978 2.8509 29861TIP3 H246158 4.806 1.667 12.122 0.8556 0.5047 -0.6041 29862TIP3 OH246159 7.944 11.720 0.491 0.5017 -0.5934 -0.1489 29862TIP3 H146160 7.903 11.637 0.467 -1.8541 0.0307 1.4698 29862TIP3 H246161 7.899 11.748 0.570 1.0998 2.3237 -0.7208 29863TIP3 OH246162 10.975 8.393 2.302 -0.0864 0.3709 -0.0615 29863TIP3 H146163 10.964 8.478 2.345 -0.8015 -0.1424 0.7979 29863TIP3 H246164 11.003 8.334 2.372 -0.4217 -0.2878 -0.4744 29864TIP3 OH246165 10.899 11.684 9.921 -0.4744 0.0616 -0.0689 29864TIP3 H146166 10.956 11.644 9.856 -0.6684 -1.3294 0.5796 29864TIP3 H246167 10.825 11.624 9.928 -1.8164 1.6005 -0.5570 29865TIP3 OH246168 7.774 11.341 4.544 -0.7276 -0.2862 0.5352 29865TIP3 H146169 7.735 11.323 4.630 -0.6265 -0.4691 0.5441 29865TIP3 H246170 7.701 11.375 4.492 -0.8034 -0.2287 0.6768 29866TIP3 OH246171 5.730 0.678 2.860 0.2359 -0.3333 -0.5647 29866TIP3 H146172 5.650 0.626 2.851 -0.1138 0.2810 -1.1225 29866TIP3 H246173 5.789 0.623 2.911 0.8270 -2.3626 -3.2266 29867TIP3 OH246174 0.343 2.325 3.658 0.0318 0.1216 0.1564 29867TIP3 H146175 0.340 2.374 3.740 -2.6123 1.4125 -0.5858 29867TIP3 H246176 0.271 2.262 3.666 0.8500 -0.9307 -0.5113 29868TIP3 OH246177 11.600 5.158 9.901 0.1316 -0.1419 -0.9532 29868TIP3 H146178 11.560 5.071 9.904 -0.8117 0.2857 1.3077 29868TIP3 H246179 11.526 5.217 9.886 0.5760 0.3648 -1.1680 29869TIP3 OH246180 10.262 11.652 9.070 -0.1876 0.9016 0.1247 29869TIP3 H146181 10.186 11.702 9.099 -0.6104 0.3509 -0.0191 29869TIP3 H246182 10.328 11.667 9.138 0.1512 2.6840 -0.5362 29870TIP3 OH246183 10.829 10.275 13.142 0.6821 0.2091 -0.4191 29870TIP3 H146184 10.753 10.334 13.141 1.5664 1.4392 0.7591 29870TIP3 H246185 10.904 10.333 13.152 1.7850 -0.9966 -1.3433 29871TIP3 OH246186 0.309 9.104 4.443 0.2279 -0.2796 -0.1398 29871TIP3 H146187 0.222 9.066 4.452 -0.2534 0.6324 -0.7746 29871TIP3 H246188 0.364 9.055 4.505 -0.3265 -2.0635 -1.0039 29872TIP3 OH246189 5.319 3.954 9.374 -0.1054 0.0731 -0.0408 29872TIP3 H146190 5.389 3.968 9.438 0.5074 1.1818 -0.9245 29872TIP3 H246191 5.316 3.859 9.361 -1.0983 -0.3340 2.5487 29873TIP3 OH246192 5.838 1.892 2.478 -0.2961 0.2659 0.2238 29873TIP3 H146193 5.915 1.932 2.437 0.7562 -0.4533 1.4106 29873TIP3 H246194 5.782 1.867 2.404 1.5239 -0.9749 -0.8068 29874TIP3 OH246195 10.294 2.132 0.548 -0.5973 -0.5282 -0.1300 29874TIP3 H146196 10.383 2.155 0.574 -1.0520 -0.5152 1.5133 29874TIP3 H246197 10.248 2.216 0.541 -0.7018 -0.5861 -0.1488 29875TIP3 OH246198 6.410 5.538 12.442 0.5428 -0.3848 0.4978 29875TIP3 H146199 6.425 5.595 12.366 1.3560 -0.4949 0.5681 29875TIP3 H246200 6.371 5.459 12.405 0.7146 -0.3420 0.2228 29876TIP3 OH246201 3.174 10.093 0.479 0.2517 0.0580 0.2704 29876TIP3 H146202 3.205 10.149 0.408 1.5635 2.2984 2.4325 29876TIP3 H246203 3.252 10.077 0.533 -0.8250 -0.9332 1.6246 29877TIP3 OH246204 0.480 11.335 3.270 -0.3008 0.1703 0.4960 29877TIP3 H146205 0.411 11.276 3.242 -0.1810 1.4435 -3.0058 29877TIP3 H246206 0.537 11.282 3.326 -1.8453 -2.0858 0.0402 29878TIP3 OH246207 0.478 6.473 1.390 0.2415 -0.0319 1.0261 29878TIP3 H146208 0.405 6.528 1.365 -1.3318 -2.2916 0.3616 29878TIP3 H246209 0.458 6.444 1.479 0.2847 -0.7419 0.8073 29879TIP3 OH246210 9.338 0.057 3.549 -0.2867 -0.2411 -0.3546 29879TIP3 H146211 9.275 0.091 3.485 0.5057 -0.7425 -1.4292 29879TIP3 H246212 9.400 0.129 3.562 -0.9234 0.1723 0.5362 29880TIP3 OH246213 4.257 7.917 4.861 0.4610 0.0067 0.3773 29880TIP3 H146214 4.227 7.903 4.951 -0.0283 -0.9300 0.0783 29880TIP3 H246215 4.222 8.002 4.837 0.6929 0.3163 1.1119 29881TIP3 OH246216 2.241 0.972 11.963 -0.1503 0.1903 -0.4964 29881TIP3 H146217 2.248 0.932 12.049 0.4049 1.6562 0.1696 29881TIP3 H246218 2.149 0.966 11.940 0.0712 -2.4709 -0.9553 29882TIP3 OH246219 0.976 4.030 1.447 0.3354 -0.5236 0.0845 29882TIP3 H146220 0.931 4.082 1.380 -1.4552 -1.0562 0.8006 29882TIP3 H246221 1.009 4.094 1.509 -2.6372 -0.1309 1.4416 29883TIP3 OH246222 1.644 5.827 12.794 0.0073 -0.4986 -0.1626 29883TIP3 H146223 1.654 5.735 12.769 0.1574 -0.2003 -1.2338 29883TIP3 H246224 1.556 5.850 12.766 0.0394 -0.2634 -0.0740 29884TIP3 OH246225 3.886 3.446 10.422 -0.2574 -0.3185 0.0727 29884TIP3 H146226 3.974 3.469 10.392 -0.9101 1.7200 -0.4570 29884TIP3 H246227 3.833 3.445 10.342 -1.0580 0.2966 0.5707 29885TIP3 OH246228 1.119 8.595 3.590 -0.0203 -0.8963 0.0065 29885TIP3 H146229 1.035 8.607 3.633 0.1592 1.7992 -0.2333 29885TIP3 H246230 1.180 8.577 3.661 -0.2960 0.2077 0.5427 29886TIP3 OH246231 5.431 10.220 0.292 0.0420 0.7199 -0.0189 29886TIP3 H146232 5.519 10.204 0.327 -0.5345 0.5093 1.3898 29886TIP3 H246233 5.433 10.183 0.204 1.3696 0.7185 -0.0042 29887TIP3 OH246234 8.570 9.857 0.073 0.0400 -0.1008 0.0720 29887TIP3 H146235 8.508 9.806 0.021 -0.2073 -0.5338 0.7739 29887TIP3 H246236 8.540 9.948 0.063 -0.8761 -0.3310 0.6048 29888TIP3 OH246237 0.495 10.772 9.563 -0.5514 0.2524 0.0196 29888TIP3 H146238 0.469 10.773 9.655 0.4804 1.9925 0.3513 29888TIP3 H246239 0.421 10.813 9.517 -0.1073 1.5834 0.4305 29889TIP3 OH246240 6.472 5.056 3.302 -0.2462 -0.0888 -0.3349 29889TIP3 H146241 6.531 5.061 3.378 -0.1917 -0.2890 -0.3618 29889TIP3 H246242 6.527 5.079 3.227 -0.1591 -0.4378 -0.3798 29890TIP3 OH246243 3.251 3.290 12.047 -0.1800 -0.8026 -0.4034 29890TIP3 H146244 3.261 3.195 12.049 0.0196 -0.7785 -0.2831 29890TIP3 H246245 3.321 3.323 12.102 -0.0715 -0.5714 -0.6780 29891TIP3 OH246246 10.656 1.223 2.113 0.1457 -0.1719 0.0085 29891TIP3 H146247 10.560 1.227 2.114 0.1721 2.9211 -0.0363 29891TIP3 H246248 10.682 1.298 2.060 2.6212 -0.6729 0.4142 29892TIP3 OH246249 7.845 0.309 1.189 -0.7986 0.2225 0.3095 29892TIP3 H146250 7.930 0.286 1.226 -0.5149 1.2321 0.2951 29892TIP3 H246251 7.862 0.327 1.097 -0.8699 1.2339 0.4807 29893TIP3 OH246252 7.955 5.341 9.374 -0.1931 0.3979 -0.0189 29893TIP3 H146253 7.879 5.347 9.432 -0.3936 1.7877 -0.3906 29893TIP3 H246254 8.020 5.292 9.424 -0.9722 0.0749 0.7016 29894TIP3 OH246255 1.849 9.839 11.930 -0.4197 -1.3666 0.6812 29894TIP3 H146256 1.878 9.751 11.908 1.0116 -1.0288 1.0686 29894TIP3 H246257 1.910 9.896 11.884 -1.3785 -0.5652 0.3695 29895TIP3 OH246258 4.995 2.274 0.501 -0.1186 0.0248 0.1446 29895TIP3 H146259 4.965 2.264 0.591 0.2270 -0.5023 0.2037 29895TIP3 H246260 4.938 2.342 0.465 -0.9700 -0.5126 0.4420 29896TIP3 OH246261 0.032 1.344 9.521 -0.6110 -0.2401 -0.3995 29896TIP3 H146262 0.054 1.391 9.602 1.3899 0.1473 -1.1214 29896TIP3 H246263 -0.064 1.338 9.523 -0.6740 0.4879 1.5832 29897TIP3 OH246264 6.182 10.913 4.996 0.9626 -0.1080 -0.1212 29897TIP3 H146265 6.274 10.914 5.022 0.4155 -0.9809 2.0130 29897TIP3 H246266 6.135 10.945 5.073 -0.7358 -2.3795 -0.1311 29898TIP3 OH246267 2.930 7.211 2.294 -0.1180 -0.8254 -0.0277 29898TIP3 H146268 3.013 7.233 2.337 0.5754 -2.1023 -0.6645 29898TIP3 H246269 2.865 7.266 2.338 1.2047 0.9839 -0.2240 29899TIP3 OH246270 10.907 7.235 1.398 0.2935 -0.3082 0.2909 29899TIP3 H146271 10.926 7.272 1.312 -3.0319 -0.0589 -0.4475 29899TIP3 H246272 10.901 7.312 1.456 -1.0706 -0.1421 -0.0541 29900TIP3 OH246273 4.242 10.970 12.723 0.0630 0.2380 -0.4604 29900TIP3 H146274 4.148 10.989 12.720 -0.2583 -1.1508 0.0047 29900TIP3 H246275 4.273 11.016 12.801 -0.2347 0.6278 -0.5643 29901TIP3 OH246276 11.345 9.884 9.159 0.2459 0.2411 -0.4993 29901TIP3 H146277 11.356 9.867 9.066 -0.7833 0.3377 -0.6574 29901TIP3 H246278 11.428 9.858 9.199 0.2204 -1.1044 -1.2671 29902TIP3 OH246279 2.350 9.578 2.757 0.1885 -0.5420 -0.2784 29902TIP3 H146280 2.321 9.554 2.845 0.7827 0.1952 0.1288 29902TIP3 H246281 2.412 9.509 2.732 -0.2611 -0.9538 -0.2850 29903TIP3 OH246282 6.606 0.670 2.180 -0.0105 -0.1437 -0.8020 29903TIP3 H146283 6.580 0.601 2.240 -1.3621 0.7448 -0.3180 29903TIP3 H246284 6.701 0.663 2.175 0.0275 -0.9573 0.5645 29904TIP3 OH246285 10.235 7.034 11.726 -0.0722 0.2230 -0.3967 29904TIP3 H146286 10.244 7.099 11.795 -0.3150 1.7441 -1.7477 29904TIP3 H246287 10.217 7.085 11.647 -1.0847 -1.5377 -1.3600 29905TIP3 OH246288 6.491 3.676 3.751 0.2162 -0.3051 -0.1555 29905TIP3 H146289 6.427 3.741 3.720 0.3319 -0.3233 -0.4319 29905TIP3 H246290 6.451 3.592 3.729 0.4846 -0.3122 -0.6319 29906TIP3 OH246291 8.442 1.899 2.622 -0.6250 0.0832 0.4079 29906TIP3 H146292 8.471 1.810 2.643 -0.4260 -0.1847 -0.9087 29906TIP3 H246293 8.490 1.955 2.682 2.6562 -0.3429 -1.6021 29907TIP3 OH246294 1.710 2.373 3.450 -0.8116 0.6876 -0.6306 29907TIP3 H146295 1.634 2.431 3.458 -0.5789 0.7225 2.5751 29907TIP3 H246296 1.762 2.391 3.527 0.1963 -2.4923 -0.4324 29908TIP3 OH246297 6.823 4.444 2.813 -0.6252 -0.0005 0.3515 29908TIP3 H146298 6.841 4.524 2.861 0.9439 -1.2358 1.9642 29908TIP3 H246299 6.733 4.454 2.781 -0.3604 2.4949 0.1980 29909TIP3 OH246300 10.887 3.837 3.134 -0.3001 -0.0436 0.4253 29909TIP3 H146301 10.800 3.798 3.150 -0.7519 0.7326 -0.0886 29909TIP3 H246302 10.926 3.843 3.221 -1.8420 2.0703 1.0412 29910TIP3 OH246303 4.004 4.349 3.120 0.3597 0.0353 0.6486 29910TIP3 H146304 3.933 4.373 3.061 0.9862 1.4841 0.4599 29910TIP3 H246305 4.080 4.398 3.089 1.1825 -0.6535 1.4977 29911TIP3 OH246306 4.255 10.017 10.936 0.5379 0.0157 0.0921 29911TIP3 H146307 4.222 9.994 11.023 2.5304 -0.7437 0.6996 29911TIP3 H246308 4.183 9.998 10.877 -0.8251 0.4294 1.5478 29912TIP3 OH246309 5.255 11.434 8.894 0.8745 -0.0817 -0.2998 29912TIP3 H146310 5.260 11.525 8.864 -0.0686 0.2388 0.4580 29912TIP3 H246311 5.164 11.423 8.923 0.5639 -1.7171 -1.7326 29913TIP3 OH246312 10.411 11.111 3.636 0.2270 -0.0685 0.6386 29913TIP3 H146313 10.435 11.058 3.560 1.5075 -0.1501 1.0764 29913TIP3 H246314 10.321 11.087 3.655 -0.1222 -0.0447 -0.8511 29914TIP3 OH246315 5.263 1.638 2.282 0.6995 0.0703 -0.0024 29914TIP3 H146316 5.338 1.675 2.329 0.4507 -0.1698 0.6062 29914TIP3 H246317 5.231 1.569 2.340 0.1383 0.0274 -0.3549 29915TIP3 OH246318 6.462 7.539 2.498 0.2475 -0.4879 -0.2063 29915TIP3 H146319 6.390 7.558 2.559 0.3546 -0.5541 -0.0566 29915TIP3 H246320 6.503 7.623 2.481 0.7598 -0.5809 0.5028 29916TIP3 OH246321 10.339 5.688 0.793 0.3093 0.5812 0.3653 29916TIP3 H146322 10.328 5.728 0.880 0.6184 1.4462 0.0139 29916TIP3 H246323 10.428 5.652 0.795 0.1118 0.1001 0.6031 29917TIP3 OH246324 9.535 1.016 2.949 0.1877 0.2251 -0.5947 29917TIP3 H146325 9.569 0.926 2.943 -2.1345 -0.7581 -0.1264 29917TIP3 H246326 9.440 1.006 2.945 -0.1354 2.7375 -1.0069 29918TIP3 OH246327 3.852 2.249 11.688 0.3201 -0.6178 -0.2576 29918TIP3 H146328 3.866 2.169 11.738 -1.5150 -0.8660 -0.0526 29918TIP3 H246329 3.889 2.319 11.743 0.8087 -1.1846 0.1426 29919TIP3 OH246330 0.989 10.361 11.720 -0.3302 0.0795 0.0269 29919TIP3 H146331 1.035 10.393 11.643 0.6464 0.5240 0.7709 29919TIP3 H246332 0.969 10.440 11.770 -0.4868 -0.2433 0.4777 29920TIP3 OH246333 9.165 0.905 1.829 0.0824 -0.1325 -0.5472 29920TIP3 H146334 9.176 0.939 1.741 0.3110 0.5731 -0.2571 29920TIP3 H246335 9.254 0.891 1.861 0.0616 1.1885 0.1542 29921TIP3 OH246336 1.348 0.860 3.007 0.1522 0.3621 -0.5802 29921TIP3 H146337 1.362 0.926 3.074 1.7292 1.3367 -1.7999 29921TIP3 H246338 1.259 0.876 2.975 -0.1421 0.7050 0.3933 29922TIP3 OH246339 9.360 6.984 12.498 0.4150 -0.4463 -0.0196 29922TIP3 H146340 9.328 7.051 12.560 1.4622 -0.1014 0.1680 29922TIP3 H246341 9.280 6.951 12.456 -0.1942 0.3383 0.4751 29923TIP3 OH246342 0.968 4.733 12.981 -0.2378 -0.2960 0.1329 29923TIP3 H146343 0.952 4.815 13.029 -1.3624 -0.8297 0.6970 29923TIP3 H246344 0.924 4.746 12.897 -0.0864 -0.1790 0.0707 29924TIP3 OH246345 1.766 5.089 8.432 -0.2977 0.3496 -0.9026 29924TIP3 H146346 1.712 5.041 8.495 -0.6284 -1.5881 -2.5849 29924TIP3 H246347 1.780 5.175 8.474 -0.7331 -0.7296 1.6505 29925TIP3 OH246348 0.632 0.302 10.779 -0.6439 0.0487 -0.3020 29925TIP3 H146349 0.582 0.359 10.836 0.4353 1.2770 -0.5352 29925TIP3 H246350 0.581 0.297 10.698 -1.9214 -1.2908 0.5349 29926TIP3 OH246351 7.796 6.753 8.978 -0.6109 -0.2018 -0.4663 29926TIP3 H146352 7.796 6.848 8.966 -0.1286 0.0856 1.5483 29926TIP3 H246353 7.821 6.739 9.069 -0.9288 -2.2680 -0.6287 29927TIP3 OH246354 9.657 1.375 12.444 0.4062 -0.2867 -0.0975 29927TIP3 H146355 9.690 1.417 12.365 -0.1317 -0.8020 -0.6109 29927TIP3 H246356 9.679 1.283 12.434 1.3366 -0.1886 0.8929 29928TIP3 OH246357 4.259 0.723 4.015 -0.2012 -0.1495 -0.6832 29928TIP3 H146358 4.281 0.680 4.098 -1.4815 0.6749 0.1183 29928TIP3 H246359 4.256 0.651 3.952 -0.9973 -1.0827 0.3645 29929TIP3 OH246360 1.675 2.197 9.176 0.1294 0.5664 -0.4400 29929TIP3 H146361 1.730 2.260 9.222 0.7596 -0.1835 -0.1497 29929TIP3 H246362 1.735 2.154 9.115 -0.3638 0.4534 -0.8487 29930TIP3 OH246363 4.935 9.879 1.715 -0.1772 -0.2745 0.1745 29930TIP3 H146364 4.880 9.802 1.732 -0.9592 0.0369 -0.8288 29930TIP3 H246365 4.992 9.851 1.644 0.1324 -0.2084 0.3990 29931TIP3 OH246366 0.811 10.255 12.362 -0.5842 0.4289 0.1810 29931TIP3 H146367 0.762 10.333 12.337 2.5685 1.9859 -1.8748 29931TIP3 H246368 0.801 10.195 12.288 -0.6351 0.1097 0.4416 29932TIP3 OH246369 9.957 2.458 12.349 0.3369 0.1046 0.0580 29932TIP3 H146370 9.923 2.533 12.300 0.8311 -0.3253 -0.9801 29932TIP3 H246371 10.035 2.491 12.393 -0.2311 0.5516 0.7438 29933TIP3 OH246372 3.015 5.899 12.440 0.7286 0.0640 0.0703 29933TIP3 H146373 3.040 5.823 12.492 0.6293 -0.3431 -0.4604 29933TIP3 H246374 3.061 5.972 12.481 1.8021 -0.4667 -0.1272 29934TIP3 OH246375 6.792 7.810 0.418 0.2342 0.3033 -0.0216 29934TIP3 H146376 6.740 7.756 0.359 -0.3215 1.2453 -0.4122 29934TIP3 H246377 6.770 7.778 0.506 0.1050 -0.2639 -0.2582 29935TIP3 OH246378 3.097 11.542 2.345 0.7134 -0.3561 -0.3973 29935TIP3 H146379 3.192 11.543 2.339 0.7769 -1.3673 0.2188 29935TIP3 H246380 3.076 11.604 2.415 0.8156 0.9256 -1.4693 29936TIP3 OH246381 4.657 1.335 11.447 0.5555 0.6326 0.7105 29936TIP3 H146382 4.650 1.242 11.468 1.6662 0.6286 1.1242 29936TIP3 H246383 4.645 1.380 11.530 -0.0977 0.8690 0.4906 29937TIP3 OH246384 6.986 7.951 10.742 -0.0904 0.0255 0.2942 29937TIP3 H146385 6.996 7.986 10.830 2.3895 0.6675 -0.1840 29937TIP3 H246386 7.056 7.887 10.733 -0.2644 -0.0004 -1.2353 29938TIP3 OH246387 8.347 3.331 11.667 -0.4809 0.2225 -0.2359 29938TIP3 H146388 8.365 3.243 11.633 -1.1163 0.5548 -1.5111 29938TIP3 H246389 8.394 3.389 11.607 1.6948 0.7182 1.7963 29939TIP3 OH246390 9.601 10.109 2.089 -0.2652 -0.3428 -0.0318 29939TIP3 H146391 9.598 10.205 2.085 1.0523 -0.2311 1.2129 29939TIP3 H246392 9.639 10.083 2.005 0.7502 0.3116 0.2140 29940TIP3 OH246393 4.675 4.190 9.673 0.1014 -0.2571 0.1090 29940TIP3 H146394 4.672 4.213 9.766 2.6830 -0.3390 0.2780 29940TIP3 H246395 4.767 4.193 9.650 -0.3746 -1.1503 -2.2568 29941TIP3 OH246396 2.530 7.008 4.014 -0.3433 0.1378 0.3868 29941TIP3 H146397 2.544 7.070 4.086 1.3172 -1.6091 1.6910 29941TIP3 H246398 2.598 7.029 3.951 -0.2500 0.1136 0.4790 29942TIP3 OH246399 1.316 11.713 2.838 0.2739 0.6316 0.3818 29942TIP3 H146400 1.350 11.802 2.839 1.5481 0.2190 -1.0077 29942TIP3 H246401 1.358 11.673 2.762 -2.3990 -0.3534 -0.6650 29943TIP3 OH246402 9.492 5.314 11.525 0.7391 -0.2130 0.7114 29943TIP3 H146403 9.495 5.354 11.613 -1.2268 0.6005 0.4560 29943TIP3 H246404 9.581 5.280 11.512 1.4952 0.9149 2.4253 29944TIP3 OH246405 3.987 9.503 12.206 -0.0397 0.2642 0.1499 29944TIP3 H146406 3.897 9.470 12.198 0.3661 -0.5806 -1.4791 29944TIP3 H246407 4.040 9.424 12.214 0.6153 0.7301 0.4305 29945TIP3 OH246408 4.807 8.261 1.391 -0.5163 0.4599 0.3508 29945TIP3 H146409 4.776 8.258 1.301 1.9875 -0.3237 -0.5430 29945TIP3 H246410 4.786 8.175 1.427 -0.2629 0.2837 0.0757 29946TIP3 OH246411 2.809 6.129 11.825 0.1888 -1.1778 0.0738 29946TIP3 H146412 2.732 6.085 11.789 -0.5744 0.7085 -0.7514 29946TIP3 H246413 2.882 6.070 11.806 -0.5441 -1.4259 -2.3648 29947TIP3 OH246414 10.843 7.477 1.948 -0.6062 0.0435 -0.7681 29947TIP3 H146415 10.905 7.532 1.900 -1.6220 0.2694 -1.8622 29947TIP3 H246416 10.764 7.531 1.955 -0.6643 -0.1917 0.7271 29948TIP3 OH246417 10.115 0.700 0.291 0.2118 -0.5238 -0.2546 29948TIP3 H146418 10.194 0.674 0.243 -0.2700 -0.7377 -0.9568 29948TIP3 H246419 10.050 0.634 0.268 -0.7223 0.6533 -1.1933 29949TIP3 OH246420 8.529 2.530 0.351 0.2486 0.4549 0.0913 29949TIP3 H146421 8.599 2.563 0.294 1.4871 -1.3614 0.4591 29949TIP3 H246422 8.574 2.507 0.432 -1.1895 1.3310 1.1803 29950TIP3 OH246423 5.560 7.327 12.864 0.1362 -0.2805 0.6051 29950TIP3 H146424 5.546 7.236 12.836 0.6826 0.1075 -1.0275 29950TIP3 H246425 5.501 7.338 12.939 -0.9133 -1.5735 0.0124 29951TIP3 OH246426 6.740 5.835 1.764 -0.0330 0.1457 0.0809 29951TIP3 H146427 6.830 5.838 1.731 -0.8995 -0.8995 -2.7066 29951TIP3 H246428 6.742 5.884 1.846 2.7756 1.3428 -0.6015 29952TIP3 OH246429 10.499 2.184 3.050 0.4726 0.0567 -1.0346 29952TIP3 H146430 10.420 2.228 3.082 0.7688 -0.8543 1.1491 29952TIP3 H246431 10.499 2.100 3.095 2.5122 -0.1056 -1.2438 29953TIP3 OH246432 3.841 10.925 1.637 -0.0295 0.2120 -0.1985 29953TIP3 H146433 3.815 10.842 1.678 1.8531 -0.1551 0.3799 29953TIP3 H246434 3.935 10.914 1.619 0.2517 2.2028 -0.1631 29954TIP3 OH246435 2.756 4.070 13.114 0.1591 -0.2446 -0.2751 29954TIP3 H146436 2.751 4.054 13.208 1.6740 1.7910 0.2207 29954TIP3 H246437 2.708 3.997 13.075 -0.2068 -1.3418 2.0401 29955TIP3 OH246438 10.621 0.211 11.585 -0.6767 0.1175 0.1436 29955TIP3 H146439 10.695 0.151 11.599 -0.4892 0.8156 2.6611 29955TIP3 H246440 10.545 0.164 11.618 -1.5890 -0.8160 -2.9353 29956TIP3 OH246441 10.529 6.430 2.531 0.8858 0.1847 0.4701 29956TIP3 H146442 10.472 6.482 2.474 2.0046 1.6240 0.6034 29956TIP3 H246443 10.605 6.408 2.476 0.9835 -0.2746 0.7792 29957TIP3 OH246444 5.337 3.983 9.042 0.8065 -0.5082 0.2191 29957TIP3 H146445 5.390 3.977 8.962 -0.5103 -1.7298 -0.6214 29957TIP3 H246446 5.319 3.892 9.066 -0.2514 -0.1404 0.9135 29958TIP3 OH246447 8.788 11.374 1.442 -0.4143 -0.2584 0.2548 29958TIP3 H146448 8.780 11.469 1.433 -2.1278 -0.3256 0.6272 29958TIP3 H246449 8.882 11.358 1.445 -0.0449 1.2324 -1.5894 29959TIP3 OH246450 9.312 7.231 2.989 0.1008 -0.6222 0.1278 29959TIP3 H146451 9.344 7.143 2.969 0.0031 -0.8501 0.9580 29959TIP3 H246452 9.363 7.260 3.064 -0.2395 -0.1809 0.1983 29960TIP3 OH246453 9.664 2.974 3.119 -0.0369 0.4224 0.1805 29960TIP3 H146454 9.722 2.909 3.079 -0.9661 -0.8007 0.7552 29960TIP3 H246455 9.662 3.046 3.056 0.2820 -0.5023 -0.9263 29961TIP3 OH246456 3.062 10.182 9.722 0.0847 0.3147 -0.1524 29961TIP3 H146457 3.138 10.218 9.768 1.7019 -0.9689 -1.7064 29961TIP3 H246458 3.033 10.253 9.665 -0.5733 1.1530 1.1545 29962TIP3 OH246459 6.363 3.851 4.404 0.2492 0.0169 0.3754 29962TIP3 H146460 6.351 3.946 4.400 1.5194 0.1739 -1.6377 29962TIP3 H246461 6.344 3.821 4.315 -0.0459 -1.6313 0.9507 29963TIP3 OH246462 1.772 11.632 8.920 -0.5512 0.0509 0.6949 29963TIP3 H146463 1.773 11.551 8.869 -1.1946 0.7400 -0.4464 29963TIP3 H246464 1.697 11.621 8.979 -1.6024 0.4040 -0.5112 29964TIP3 OH246465 11.206 11.042 3.653 0.1448 -0.8326 0.5179 29964TIP3 H146466 11.268 10.974 3.682 -0.1540 -0.7596 1.3575 29964TIP3 H246467 11.228 11.118 3.707 -1.0673 -0.9894 1.2657 29965TIP3 OH246468 7.443 9.454 9.622 0.5729 0.0709 0.7027 29965TIP3 H146469 7.442 9.548 9.644 0.9661 0.2921 -0.1750 29965TIP3 H246470 7.410 9.450 9.533 -0.5185 -0.7577 1.1186 29966TIP3 OH246471 0.668 4.370 11.455 0.0416 0.6538 -0.2965 29966TIP3 H146472 0.578 4.403 11.459 -1.1592 -2.0756 -2.1269 29966TIP3 H246473 0.692 4.357 11.547 -2.2287 -0.4055 0.2305 29967TIP3 OH246474 5.909 8.069 0.475 -0.3950 0.2439 -0.5557 29967TIP3 H146475 5.955 8.131 0.419 0.0950 0.0815 -0.3369 29967TIP3 H246476 5.819 8.069 0.442 -0.4602 1.2565 -0.4071 29968TIP3 OH246477 10.100 10.981 10.453 0.1798 -0.7521 0.1370 29968TIP3 H146478 10.162 11.029 10.508 -1.2201 -0.3371 1.4201 29968TIP3 H246479 10.022 11.036 10.449 -0.1265 -1.2310 -1.4888 29969TIP3 OH246480 7.299 6.289 8.653 0.2972 0.2743 -0.3159 29969TIP3 H146481 7.318 6.379 8.679 -2.2966 0.9722 -0.4848 29969TIP3 H246482 7.327 6.284 8.561 0.7335 0.8036 -0.2170 29970TIP3 OH246483 3.311 0.267 12.910 0.5182 0.1855 -0.1144 29970TIP3 H146484 3.283 0.181 12.939 -0.8604 0.8809 0.7306 29970TIP3 H246485 3.367 0.299 12.982 3.5933 -1.1602 -1.7496 29971TIP3 OH246486 1.227 7.417 9.672 -0.1851 0.2484 0.0818 29971TIP3 H146487 1.207 7.328 9.640 0.3270 0.4618 -0.8853 29971TIP3 H246488 1.170 7.474 9.621 0.7562 0.6123 -0.5963 29972TIP3 OH246489 10.718 10.198 0.623 -1.1388 -0.6055 0.3527 29972TIP3 H146490 10.726 10.293 0.623 2.6657 -0.7678 1.8074 29972TIP3 H246491 10.772 10.169 0.549 -0.4408 -1.6674 1.2513 29973TIP3 OH246492 1.253 10.169 2.884 0.1282 0.0689 -0.2137 29973TIP3 H146493 1.197 10.092 2.887 0.6884 -0.3332 2.4260 29973TIP3 H246494 1.209 10.233 2.939 0.9424 0.6804 -0.2532 29974TIP3 OH246495 8.966 11.053 3.244 0.0242 0.4210 0.1183 29974TIP3 H146496 9.040 11.007 3.283 0.0805 0.3461 -0.0767 29974TIP3 H246497 8.910 10.983 3.209 0.5715 0.5314 -1.0161 29975TIP3 OH246498 7.177 5.715 3.199 -0.1549 0.3720 -0.2143 29975TIP3 H146499 7.136 5.630 3.183 -0.6175 0.8710 -1.9458 29975TIP3 H246500 7.264 5.708 3.160 -1.0077 1.3497 -2.5348 29976TIP3 OH246501 11.222 5.701 12.804 0.3523 -0.3386 -0.4484 29976TIP3 H146502 11.183 5.703 12.717 0.5489 -4.4984 -0.8230 29976TIP3 H246503 11.316 5.706 12.789 0.3818 -0.9468 -0.4731 29977TIP3 OH246504 5.226 4.146 12.502 0.3064 -0.6033 0.4383 29977TIP3 H146505 5.297 4.181 12.555 0.0282 -1.2015 1.2209 29977TIP3 H246506 5.226 4.201 12.423 1.4552 -0.4169 0.5404 29978TIP3 OH246507 1.610 4.895 12.261 0.3936 0.2458 0.1176 29978TIP3 H146508 1.592 4.805 12.234 0.9367 -0.0041 0.5538 29978TIP3 H246509 1.706 4.899 12.266 0.3717 0.8627 0.0609 29979TIP3 OH246510 5.704 5.269 9.911 0.3450 -0.5117 -0.4841 29979TIP3 H146511 5.664 5.331 9.850 2.4211 -0.7646 -2.2581 29979TIP3 H246512 5.658 5.283 9.993 -0.9108 1.6392 -1.4506 29980TIP3 OH246513 2.950 10.176 1.409 -0.2019 -0.2305 -0.2964 29980TIP3 H146514 3.003 10.148 1.334 -0.3538 1.7664 -1.2188 29980TIP3 H246515 3.003 10.243 1.452 -1.2991 0.6634 -0.2929 29981TIP3 OH246516 5.524 8.192 1.803 0.3736 -0.2604 -0.4778 29981TIP3 H146517 5.495 8.154 1.886 0.4098 -0.0512 -0.3676 29981TIP3 H246518 5.619 8.179 1.802 0.5256 0.6890 0.0140 29982TIP3 OH246519 4.857 0.643 0.511 -0.1541 0.1912 -0.6995 29982TIP3 H146520 4.825 0.558 0.539 0.4479 -0.1881 -1.1324 29982TIP3 H246521 4.886 0.686 0.592 0.4758 -0.4244 -0.5875 29983TIP3 OH246522 3.804 7.249 11.164 -0.3579 -0.4689 0.9060 29983TIP3 H146523 3.791 7.298 11.245 0.1508 1.1350 0.0486 29983TIP3 H246524 3.887 7.280 11.130 -2.2920 1.9222 -2.2137 29984TIP3 OH246525 3.192 10.480 8.259 0.0002 -0.2125 -0.6169 29984TIP3 H146526 3.123 10.446 8.201 -0.4494 -0.2025 -0.0882 29984TIP3 H246527 3.241 10.541 8.204 0.4450 -1.2487 -1.4085 29985TIP3 OH246528 6.342 0.918 3.575 -0.3302 0.5108 0.3874 29985TIP3 H146529 6.314 0.945 3.488 1.2689 -1.6851 -0.9091 29985TIP3 H246530 6.263 0.879 3.614 -0.4403 -0.8926 -1.1523 29986TIP3 OH246531 1.844 9.368 2.468 0.0882 0.0328 0.3762 29986TIP3 H146532 1.909 9.312 2.512 -0.4943 0.7853 2.3106 29986TIP3 H246533 1.870 9.367 2.376 1.7409 -1.1625 0.7993 29987TIP3 OH246534 4.243 4.116 9.680 0.3674 0.2086 -0.4748 29987TIP3 H146535 4.313 4.147 9.622 -0.0982 -0.7702 -1.5857 29987TIP3 H246536 4.171 4.177 9.665 0.9051 1.1493 0.5851 29988TIP3 OH246537 8.138 3.569 12.335 -0.2123 0.1051 0.5413 29988TIP3 H146538 8.093 3.601 12.414 -0.0470 0.6737 0.4129 29988TIP3 H246539 8.092 3.488 12.312 0.0569 -0.3426 1.5103 29989TIP3 OH246540 11.142 11.346 2.401 -0.2176 -0.3014 -0.1850 29989TIP3 H146541 11.086 11.269 2.388 -1.2523 0.2862 0.6927 29989TIP3 H246542 11.152 11.383 2.313 -0.8554 -0.6658 -0.4198 29990TIP3 OH246543 1.071 7.352 2.230 0.1898 0.7827 -0.1667 29990TIP3 H146544 0.996 7.300 2.204 0.3754 -0.6846 1.9167 29990TIP3 H246545 1.143 7.319 2.176 0.1195 -0.5748 0.5309 29991TIP3 OH246546 2.419 8.738 1.557 -0.2321 0.0128 -0.0968 29991TIP3 H146547 2.355 8.669 1.574 -0.8833 0.6202 -0.0090 29991TIP3 H246548 2.488 8.696 1.507 0.3385 -1.1580 1.5871 29992TIP3 OH246549 2.008 9.741 12.791 0.3483 -0.3223 -0.0991 29992TIP3 H146550 2.012 9.678 12.719 -1.2621 -0.0419 -0.4918 29992TIP3 H246551 1.919 9.776 12.786 0.2824 -0.0943 1.8754 29993TIP3 OH246552 10.115 10.333 0.728 -0.7263 0.0120 -0.0638 29993TIP3 H146553 10.113 10.237 0.733 0.4233 0.0191 1.1329 29993TIP3 H246554 10.173 10.352 0.655 -0.4141 -0.2114 0.1261 29994TIP3 OH246555 2.519 8.161 11.700 -0.2231 -0.4022 -0.2587 29994TIP3 H146556 2.590 8.210 11.742 -1.1161 0.8426 -0.1333 29994TIP3 H246557 2.497 8.092 11.762 0.9443 -0.8792 -0.3515 29995TIP3 OH246558 2.201 2.338 2.093 0.0150 0.0177 0.0568 29995TIP3 H146559 2.154 2.325 2.011 0.4092 -0.8368 -0.0406 29995TIP3 H246560 2.208 2.433 2.102 -1.2652 0.1502 -0.1753 29996TIP3 OH246561 9.361 11.257 0.965 0.9294 0.4457 -0.1229 29996TIP3 H146562 9.411 11.200 1.023 0.3050 -0.9590 -0.9193 29996TIP3 H246563 9.340 11.334 1.019 0.9661 -0.4976 1.2797 29997TIP3 OH246564 2.906 6.760 3.023 -0.8001 -0.4014 0.3065 29997TIP3 H146565 2.839 6.813 3.066 0.1430 0.2166 1.0634 29997TIP3 H246566 2.966 6.735 3.093 -0.0130 -0.5982 -0.4133 29998TIP3 OH246567 9.840 6.077 11.423 0.3828 0.2299 -0.0162 29998TIP3 H146568 9.877 6.025 11.494 1.5212 -0.0660 -0.7892 29998TIP3 H246569 9.832 6.016 11.350 -2.3529 0.1107 0.3015 29999TIP3 OH246570 4.916 9.002 11.987 -0.8231 -0.0023 -0.2353 29999TIP3 H146571 4.981 9.014 12.056 -1.1749 -1.1296 0.3244 29999TIP3 H246572 4.966 9.010 11.905 -0.0961 -0.2239 0.1771 30000TIP3 OH246573 4.666 2.904 0.439 0.0405 -0.2364 1.2321 30000TIP3 H146574 4.720 2.886 0.362 -0.3117 1.2403 0.6141 30000TIP3 H246575 4.714 2.864 0.512 1.0493 -0.5021 0.4376 30001TIP3 OH246576 2.075 10.148 2.476 -0.3174 0.1295 -0.0818 30001TIP3 H146577 2.045 10.214 2.414 -0.5374 0.5857 0.4927 30001TIP3 H246578 2.162 10.179 2.504 0.3329 -0.7316 -1.0913 30002TIP3 OH246579 11.714 8.353 1.571 -0.5416 -0.2840 -0.7918 30002TIP3 H146580 11.665 8.296 1.631 0.3716 0.2928 0.5429 30002TIP3 H246581 11.749 8.422 1.627 3.9575 -1.9860 -1.1052 30003TIP3 OH246582 7.470 0.315 3.425 0.4979 -0.0667 0.6941 30003TIP3 H146583 7.384 0.347 3.453 0.0586 -1.6813 1.2958 30003TIP3 H246584 7.510 0.280 3.505 0.5014 -1.9402 -0.0872 30004TIP3 OH246585 1.321 6.659 0.689 -0.2648 0.5300 -0.1636 30004TIP3 H146586 1.347 6.569 0.706 -1.4055 0.2620 0.2120 30004TIP3 H246587 1.257 6.680 0.757 -0.9593 1.1889 -0.9880 30005TIP3 OH246588 2.446 10.764 11.661 0.8481 0.0387 0.1724 30005TIP3 H146589 2.369 10.737 11.712 1.9286 0.2508 2.0154 30005TIP3 H246590 2.466 10.852 11.693 1.4809 0.2455 -0.7582 30006TIP3 OH246591 6.858 9.594 1.055 0.1208 0.2155 0.1509 30006TIP3 H146592 6.825 9.547 1.131 1.3228 -0.0259 0.5334 30006TIP3 H246593 6.875 9.683 1.087 0.6417 0.1101 0.1799 30007TIP3 OH246594 11.130 3.350 12.021 0.1992 0.0057 0.0042 30007TIP3 H146595 11.188 3.364 11.946 -2.4504 -0.2963 -2.2430 30007TIP3 H246596 11.103 3.258 12.013 -2.0222 0.6345 -0.1290 30008TIP3 OH246597 11.728 2.091 9.800 0.0611 0.2759 -0.1000 30008TIP3 H146598 11.778 2.155 9.849 2.3014 -0.6635 -1.0367 30008TIP3 H246599 11.704 2.136 9.719 0.6040 0.3005 -0.2484 30009TIP3 OH246600 7.762 10.604 11.511 -0.3013 -0.4943 0.1416 30009TIP3 H146601 7.719 10.666 11.452 -0.9006 -0.3972 0.6651 30009TIP3 H246602 7.691 10.548 11.542 0.1257 -0.9985 0.2143 30010TIP3 OH246603 11.488 9.252 3.657 -0.1419 -0.8717 0.1147 30010TIP3 H146604 11.424 9.253 3.729 0.0127 -0.4253 0.2468 30010TIP3 H246605 11.561 9.305 3.689 0.0573 -0.9213 -0.2559 30011TIP3 OH246606 8.034 6.605 10.137 -0.1877 0.2144 0.0683 30011TIP3 H146607 8.123 6.571 10.143 -0.4189 -0.6619 -1.0179 30011TIP3 H246608 8.024 6.629 10.045 -0.7583 1.2236 0.3835 30012TIP3 OH246609 0.558 2.474 4.373 0.8197 -0.8254 0.3629 30012TIP3 H146610 0.519 2.562 4.371 1.3562 -0.5989 -0.2535 30012TIP3 H246611 0.609 2.472 4.454 2.1654 0.0313 -0.4300 30013TIP3 OH246612 8.289 4.603 12.506 0.0944 0.3211 -0.0468 30013TIP3 H146613 8.360 4.588 12.443 -0.5145 -0.5360 -0.5415 30013TIP3 H246614 8.223 4.538 12.484 -0.5400 0.6322 0.8818 30014TIP3 OH246615 11.748 11.272 1.447 0.0590 0.1543 0.0344 30014TIP3 H146616 11.657 11.296 1.461 0.0332 1.5326 -1.9638 30014TIP3 H246617 11.749 11.228 1.362 1.3851 1.1606 -0.5126 30015TIP3 OH246618 7.963 1.565 12.896 -0.0244 -0.3568 -0.4428 30015TIP3 H146619 8.040 1.531 12.851 0.1756 1.7390 -1.8539 30015TIP3 H246620 7.976 1.660 12.897 -2.0102 -0.0347 0.3990 30016TIP3 OH246621 8.582 2.177 11.103 0.7339 -0.0826 -0.0689 30016TIP3 H146622 8.586 2.166 11.008 0.0377 0.1938 -0.1349 30016TIP3 H246623 8.595 2.271 11.117 1.9442 -0.2726 0.1904 30017TIP3 OH246624 1.312 8.790 0.766 -0.0692 0.0765 0.5295 30017TIP3 H146625 1.353 8.847 0.830 3.0626 -2.0787 0.6775 30017TIP3 H246626 1.336 8.701 0.793 -0.0617 -1.0247 -2.5990 30018TIP3 OH246627 3.794 6.948 11.723 -0.4646 -0.1429 0.6526 30018TIP3 H146628 3.736 6.918 11.792 -2.9441 2.4242 -0.0946 30018TIP3 H246629 3.765 6.901 11.645 -0.0192 -0.4773 0.6844 30019TIP3 OH246630 7.054 11.660 0.784 -0.6375 0.6207 -0.3975 30019TIP3 H146631 7.110 11.614 0.846 -1.9477 -1.5437 -0.6971 30019TIP3 H246632 7.114 11.705 0.725 0.7688 -0.9276 -0.2138 30020TIP3 OH246633 2.444 0.602 0.048 0.2754 0.2170 0.1324 30020TIP3 H146634 2.510 0.608 -0.020 -0.4335 0.1247 -0.5778 30020TIP3 H246635 2.405 0.689 0.053 0.2773 0.2062 0.3703 30021TIP3 OH246636 8.774 7.607 0.633 -0.1148 -0.2432 0.4287 30021TIP3 H146637 8.755 7.538 0.696 -0.7596 1.0037 1.6565 30021TIP3 H246638 8.692 7.656 0.626 0.3893 0.5436 -0.2391 30022TIP3 OH246639 10.742 10.304 1.352 -0.6319 -0.2810 -0.0359 30022TIP3 H146640 10.806 10.346 1.409 -0.0702 -0.8290 -0.2538 30022TIP3 H246641 10.661 10.305 1.403 -0.2788 -0.2269 0.5345 30023TIP3 OH246642 1.291 7.959 12.925 -0.0579 1.0804 -0.0628 30023TIP3 H146643 1.221 7.943 12.987 -0.1984 1.6988 -0.0574 30023TIP3 H246644 1.253 8.019 12.861 -0.6379 -1.1960 -2.0056 30024TIP3 OH246645 4.931 9.741 11.806 0.2420 0.3294 -0.6983 30024TIP3 H146646 4.850 9.778 11.771 0.8349 3.5526 0.9805 30024TIP3 H246647 4.903 9.674 11.868 -1.1647 1.5756 0.0518 30025TIP3 OH246648 7.505 4.506 10.829 0.5331 0.3815 -0.0517 30025TIP3 H146649 7.521 4.591 10.870 0.9482 -0.2814 1.2089 30025TIP3 H246650 7.452 4.527 10.752 -1.1813 1.5931 1.3543 30026TIP3 OH246651 0.918 0.048 8.371 -0.2345 0.4266 -0.0486 30026TIP3 H146652 0.869 -0.026 8.334 -1.6530 1.7186 -0.8710 30026TIP3 H246653 1.006 0.039 8.334 -0.4314 -0.7422 -0.2791 30027TIP3 OH246654 6.245 4.810 1.999 -0.5286 -0.5024 -0.1150 30027TIP3 H146655 6.248 4.770 1.912 -0.7695 -0.8921 0.0500 30027TIP3 H246656 6.226 4.902 1.983 1.2855 -0.1582 -0.5853 30028TIP3 OH246657 4.427 10.618 8.634 0.4933 -0.1164 -0.0695 30028TIP3 H146658 4.461 10.531 8.612 -0.8582 -0.8878 0.7567 30028TIP3 H246659 4.461 10.675 8.565 0.8399 -1.4270 -1.0259 30029TIP3 OH246660 8.620 4.271 4.839 -0.1649 -0.0696 -0.1143 30029TIP3 H146661 8.535 4.314 4.846 0.4215 0.8713 2.1006 30029TIP3 H246662 8.605 4.183 4.873 -0.6095 -0.5319 -1.4383 30030TIP3 OH246663 7.923 7.219 3.155 -0.0667 0.3116 1.1180 30030TIP3 H146664 7.988 7.211 3.085 -0.1771 -0.0886 1.0585 30030TIP3 H246665 7.945 7.148 3.216 -0.9631 -0.3698 0.6703 30031TIP3 OH246666 3.553 8.742 0.666 -0.2704 0.5083 -0.2122 30031TIP3 H146667 3.590 8.657 0.691 0.0104 0.5572 -0.4594 30031TIP3 H246668 3.510 8.773 0.745 0.6234 0.6706 0.2180 30032TIP3 OH246669 0.782 0.731 2.827 0.0379 0.0316 -0.0015 30032TIP3 H146670 0.710 0.694 2.776 0.0666 -2.1397 1.3869 30032TIP3 H246671 0.860 0.711 2.777 -0.2395 2.3064 -1.4659 30033TIP3 OH246672 11.456 0.566 8.669 -0.5162 -0.0561 -0.5098 30033TIP3 H146673 11.548 0.593 8.673 -0.3908 -0.4408 -0.7640 30033TIP3 H246674 11.430 0.558 8.760 -0.4601 0.6001 -0.4307 30034TIP3 OH246675 7.964 5.641 0.533 -0.6591 -0.0301 0.0809 30034TIP3 H146676 7.896 5.585 0.570 -0.2459 0.7171 2.1273 30034TIP3 H246677 8.033 5.581 0.505 -1.5703 -0.7088 -0.7603 30035TIP3 OH246678 0.586 2.222 12.278 -0.3713 -0.0345 -0.3052 30035TIP3 H146679 0.650 2.165 12.237 0.3227 -0.5388 1.3800 30035TIP3 H246680 0.617 2.232 12.368 -0.9945 2.2306 -0.2773 30036TIP3 OH246681 4.210 10.504 12.103 0.5096 0.7149 -0.2818 30036TIP3 H146682 4.262 10.584 12.095 -0.2664 1.1422 -1.3188 30036TIP3 H246683 4.165 10.514 12.187 0.0044 1.6456 -0.6424 30037TIP3 OH246684 9.015 2.022 1.251 -0.1231 0.0718 0.3693 30037TIP3 H146685 8.962 2.042 1.328 0.4056 -0.7374 0.9533 30037TIP3 H246686 9.077 2.094 1.245 0.9259 -0.6786 1.6996 30038TIP3 OH246687 3.109 10.377 1.517 -0.1736 -0.6318 0.5386 30038TIP3 H146688 3.141 10.426 1.593 -0.1221 1.4779 -0.7470 30038TIP3 H246689 3.189 10.347 1.473 0.6818 5.2252 -3.0526 30039TIP3 OH246690 4.701 0.396 9.453 -0.5757 0.3833 -0.0465 30039TIP3 H146691 4.754 0.473 9.473 0.0063 -0.1230 0.4064 30039TIP3 H246692 4.610 0.424 9.468 -0.3795 1.0124 -0.0166 30040TIP3 OH246693 11.007 3.737 11.391 -0.0518 -0.1610 0.0763 30040TIP3 H146694 11.093 3.700 11.408 -0.5154 -1.6123 -0.5999 30040TIP3 H246695 10.980 3.699 11.307 -1.9337 -0.8965 0.9438 30041TIP3 OH246696 5.674 1.978 3.096 0.5414 0.0630 -0.7682 30041TIP3 H146697 5.588 2.011 3.121 0.5563 0.4377 -1.2060 30041TIP3 H246698 5.735 2.025 3.151 0.4112 -0.8432 0.1743 30042TIP3 OH246699 5.644 9.043 3.116 0.6577 -0.1728 -0.6817 30042TIP3 H146700 5.623 9.109 3.182 -0.2460 -1.4530 0.3571 30042TIP3 H246701 5.641 9.091 3.033 1.8464 1.4754 0.1766 30043TIP3 OH246702 0.328 8.614 7.881 0.0594 0.4203 0.0331 30043TIP3 H146703 0.269 8.689 7.883 -0.6265 -0.1197 0.7163 30043TIP3 H246704 0.271 8.539 7.898 0.7911 -0.2211 -0.2928 30044TIP3 OH246705 11.634 8.533 12.559 0.1583 0.3463 -0.1176 30044TIP3 H146706 11.634 8.542 12.654 0.1735 1.7320 -0.2309 30044TIP3 H246707 11.572 8.462 12.542 0.1354 0.1039 0.9250 30045TIP3 OH246708 10.401 6.475 10.535 -0.5468 -0.4309 0.4335 30045TIP3 H146709 10.404 6.433 10.621 0.7433 1.5776 1.4355 30045TIP3 H246710 10.321 6.528 10.538 0.4909 1.1349 1.1731 30046TIP3 OH246711 1.065 2.297 12.278 -0.4541 0.1309 0.0761 30046TIP3 H146712 1.107 2.289 12.192 -1.1179 2.6990 -0.6008 30046TIP3 H246713 1.000 2.227 12.279 -0.1643 -0.2014 -1.3649 30047TIP3 OH246714 5.092 6.525 0.715 -0.6181 -0.2113 -0.0493 30047TIP3 H146715 5.019 6.465 0.703 -2.2225 1.7746 -0.8429 30047TIP3 H246716 5.140 6.491 0.791 -1.6700 -2.2184 -0.2332 30048TIP3 OH246717 3.886 3.338 12.349 0.5922 0.1337 -0.4675 30048TIP3 H146718 3.951 3.398 12.314 1.7586 -0.0597 1.2423 30048TIP3 H246719 3.836 3.391 12.412 1.5676 -0.5972 0.9816 30049TIP3 OH246720 6.239 2.267 2.086 0.2353 0.0642 0.0670 30049TIP3 H146721 6.144 2.277 2.094 -0.0925 -0.4395 -2.3064 30049TIP3 H246722 6.253 2.172 2.089 0.6476 0.1331 0.3216 30050TIP3 OH246723 7.079 9.466 12.636 0.2847 0.2299 0.2815 30050TIP3 H146724 7.090 9.489 12.729 0.1019 -2.8138 1.1831 30050TIP3 H246725 7.167 9.448 12.605 0.5381 2.6901 -0.6826 30051TIP3 OH246726 7.069 2.479 11.528 0.1564 0.1562 -0.2487 30051TIP3 H146727 7.030 2.498 11.613 -0.0773 0.0343 -0.3284 30051TIP3 H246728 6.997 2.447 11.475 0.0057 1.5653 -0.9332 30052TIP3 OH246729 2.289 2.807 2.792 -0.6203 -0.0086 -0.1679 30052TIP3 H146730 2.381 2.835 2.790 -1.1345 1.8261 0.1207 30052TIP3 H246731 2.284 2.737 2.727 0.5966 1.0970 -1.5196 30053TIP3 OH246732 5.576 4.318 11.245 0.4145 0.5046 -0.0473 30053TIP3 H146733 5.671 4.315 11.259 0.1712 -0.2333 1.7792 30053TIP3 H246734 5.556 4.236 11.199 0.8262 1.4406 -2.0019 30054TIP3 OH246735 5.642 9.885 11.229 -0.0516 0.1132 -0.3010 30054TIP3 H146736 5.598 9.862 11.311 -0.5292 0.8100 -0.3511 30054TIP3 H246737 5.723 9.835 11.230 -1.4703 -2.3655 -0.8826 30055TIP3 OH246738 3.921 3.188 3.658 -0.3990 0.0329 0.3727 30055TIP3 H146739 3.864 3.113 3.644 -1.1024 0.6743 -0.3046 30055TIP3 H246740 4.010 3.154 3.644 -0.7355 -0.5769 -0.3272 30056TIP3 OH246741 9.991 9.297 3.463 -0.8214 0.4701 1.0077 30056TIP3 H146742 10.036 9.244 3.528 0.9587 -0.1608 -0.6232 30056TIP3 H246743 9.963 9.375 3.510 0.3924 0.0459 2.5030 30057TIP3 OH246744 8.463 10.852 10.441 0.4809 0.0691 -0.0232 30057TIP3 H146745 8.417 10.936 10.430 -0.9265 -0.3888 1.7855 30057TIP3 H246746 8.409 10.788 10.395 -1.0861 -0.5499 2.5036 30058TIP3 OH246747 8.001 5.636 3.723 0.8963 -0.1843 0.3115 30058TIP3 H146748 7.938 5.612 3.790 1.8629 2.4570 2.3745 30058TIP3 H246749 8.055 5.703 3.764 2.6480 0.3796 -2.5972 30059TIP3 OH246750 10.573 5.052 0.236 -0.7353 0.1697 -0.3259 30059TIP3 H146751 10.549 5.023 0.148 -0.4664 -0.1118 -0.3097 30059TIP3 H246752 10.596 4.971 0.282 -0.0809 0.3961 -0.2443 30060TIP3 OH246753 9.864 2.238 3.344 0.5694 0.0302 0.0376 30060TIP3 H146754 9.807 2.164 3.323 0.2344 0.1631 0.4743 30060TIP3 H246755 9.819 2.314 3.308 1.4900 -0.0955 -1.4913 30061TIP3 OH246756 11.032 3.059 12.735 0.4057 0.9216 0.0090 30061TIP3 H146757 10.969 3.077 12.665 -1.8880 -0.2060 1.6521 30061TIP3 H246758 10.980 3.061 12.816 2.4160 -0.3853 1.4445 30062TIP3 OH246759 6.353 9.888 9.450 0.4064 -0.2316 0.6309 30062TIP3 H146760 6.341 9.808 9.399 0.8530 -0.5770 1.0656 30062TIP3 H246761 6.275 9.894 9.504 -0.8051 0.9244 -1.1175 30063TIP3 OH246762 10.602 3.431 10.101 -0.7519 0.1251 -0.2830 30063TIP3 H146763 10.693 3.413 10.078 -0.1073 0.8082 1.5357 30063TIP3 H246764 10.607 3.478 10.185 -2.7950 -0.1778 0.0729 30064TIP3 OH246765 7.196 4.130 2.890 0.5452 0.0724 -0.1290 30064TIP3 H146766 7.183 4.225 2.896 -0.9060 -0.2033 3.5317 30064TIP3 H246767 7.291 4.120 2.882 1.1644 1.9017 3.0926 30065TIP3 OH246768 10.512 4.453 11.991 -0.9687 -0.1958 0.3491 30065TIP3 H146769 10.447 4.433 12.059 -0.5146 -1.0378 0.5498 30065TIP3 H246770 10.579 4.503 12.037 -1.2390 0.2544 0.2533 30066TIP3 OH246771 0.036 4.456 7.947 0.6617 -0.4583 -0.2632 30066TIP3 H146772 0.057 4.493 7.861 2.6054 0.0155 0.3855 30066TIP3 H246773 0.006 4.530 7.999 -1.6892 -0.9342 -0.8218 30067TIP3 OH246774 3.503 7.528 3.596 -0.7035 -0.2853 0.7126 30067TIP3 H146775 3.533 7.579 3.521 -0.9145 -1.6639 -0.3552 30067TIP3 H246776 3.563 7.553 3.667 1.9465 -1.6025 -0.8735 30068TIP3 OH246777 0.147 3.217 1.536 0.6186 0.4824 0.1553 30068TIP3 H146778 0.086 3.159 1.582 0.8284 0.4994 0.4572 30068TIP3 H246779 0.164 3.172 1.453 0.4435 0.3218 0.2043 30069TIP3 OH246780 11.691 4.208 9.288 -0.5095 0.0779 0.3989 30069TIP3 H146781 11.644 4.272 9.341 -0.9260 0.3692 -0.3076 30069TIP3 H246782 11.749 4.260 9.233 -1.1949 -0.0972 -0.5196 30070TIP3 OH246783 5.008 3.070 3.025 -0.4374 0.8469 0.3061 30070TIP3 H146784 5.085 3.065 2.969 -0.9325 -0.4347 -0.3166 30070TIP3 H246785 5.043 3.076 3.114 0.3678 0.9382 -0.0104 30071TIP3 OH246786 5.753 10.255 10.971 -0.0028 -0.2334 0.0068 30071TIP3 H146787 5.782 10.285 10.885 -1.8131 -0.2319 -0.6475 30071TIP3 H246788 5.658 10.267 10.969 -0.2711 -1.9009 1.3582 30072TIP3 OH246789 10.784 9.003 9.060 -0.2930 0.4903 0.2468 30072TIP3 H146790 10.748 8.985 9.147 -1.3778 1.9306 0.1284 30072TIP3 H246791 10.719 8.967 8.999 0.3066 -0.2278 0.0162 30073TIP3 OH246792 4.101 10.729 9.484 0.3943 -0.2418 0.2523 30073TIP3 H146793 4.105 10.646 9.437 2.5724 -0.5547 0.8787 30073TIP3 H246794 4.024 10.722 9.541 -1.0590 -0.6781 -1.6666 30074TIP3 OH246795 8.829 5.094 10.287 0.0921 -0.3340 0.5066 30074TIP3 H146796 8.896 5.156 10.316 0.1655 0.9813 -2.1505 30074TIP3 H246797 8.746 5.138 10.305 0.1547 0.9277 -1.9358 30075TIP3 OH246798 0.949 6.157 8.881 -0.1812 -0.5924 0.2487 30075TIP3 H146799 0.882 6.133 8.945 -0.3696 -1.3744 -0.2131 30075TIP3 H246800 1.017 6.201 8.932 0.3130 -2.3887 1.2442 30076TIP3 OH246801 6.610 3.538 11.318 -0.5411 0.2682 0.0243 30076TIP3 H146802 6.639 3.541 11.227 2.1038 -1.6421 0.6889 30076TIP3 H246803 6.664 3.604 11.363 0.1785 -0.7158 0.6440 30077TIP3 OH246804 3.813 8.264 9.077 -0.1649 0.1917 -0.1813 30077TIP3 H146805 3.731 8.279 9.030 -0.3348 1.1558 0.3940 30077TIP3 H246806 3.880 8.261 9.009 -0.4420 1.2942 -0.5223 30078TIP3 OH246807 2.662 6.240 9.610 -0.9613 0.5273 -0.3102 30078TIP3 H146808 2.747 6.271 9.580 -0.7459 1.1397 0.8599 30078TIP3 H246809 2.633 6.307 9.672 -1.2880 -0.7629 0.9804 30079TIP3 OH246810 6.005 9.896 2.510 0.5942 0.3452 -0.6182 30079TIP3 H146811 5.977 9.987 2.523 -1.5616 -0.6074 2.5985 30079TIP3 H246812 5.954 9.866 2.436 0.5604 1.4437 -1.0657 30080TIP3 OH246813 2.065 5.817 10.504 -0.1343 0.0144 0.3881 30080TIP3 H146814 2.049 5.853 10.591 2.5488 1.3100 0.4389 30080TIP3 H246815 1.978 5.800 10.468 -1.4577 3.0357 1.8341 30081TIP3 OH246816 11.145 11.078 9.203 0.1017 -0.3157 0.0895 30081TIP3 H146817 11.202 11.046 9.133 0.3005 1.0555 -0.4037 30081TIP3 H246818 11.058 11.046 9.178 0.5151 -1.8991 0.5302 30082TIP3 OH246819 4.919 2.319 1.100 -0.5949 0.1778 0.2381 30082TIP3 H146820 4.946 2.233 1.133 1.2078 0.5559 -0.1682 30082TIP3 H246821 4.962 2.382 1.159 -0.2574 0.8126 -0.6565 30083TIP3 OH246822 2.500 1.047 4.868 0.3115 0.0331 0.1939 30083TIP3 H146823 2.414 1.046 4.910 0.1223 0.0215 -0.1875 30083TIP3 H246824 2.495 0.978 4.802 0.3246 0.5885 -0.3950 30084TIP3 OH246825 5.166 2.776 1.858 0.1868 -0.3513 0.8778 30084TIP3 H146826 5.092 2.830 1.882 0.6007 -0.3869 2.3575 30084TIP3 H246827 5.228 2.787 1.931 1.3704 -0.7758 -0.0385 30085TIP3 OH246828 1.546 2.742 9.202 0.7404 0.3363 0.0556 30085TIP3 H146829 1.460 2.700 9.208 0.1637 1.4530 -0.2128 30085TIP3 H246830 1.570 2.760 9.293 -0.3563 2.0426 0.0613 30086TIP3 OH246831 6.782 7.834 3.958 -0.1520 0.0939 0.5629 30086TIP3 H146832 6.761 7.755 3.908 0.1127 2.2759 -3.3467 30086TIP3 H246833 6.772 7.807 4.050 -0.8762 -4.1845 -0.5463 30087TIP3 OH246834 1.787 6.472 0.438 -0.2239 -0.8980 -0.7145 30087TIP3 H146835 1.725 6.514 0.378 -2.0946 -2.8935 -0.3123 30087TIP3 H246836 1.831 6.407 0.384 -1.4778 -2.2801 -0.1576 30088TIP3 OH246837 1.717 5.535 4.307 0.1250 0.3634 -0.4214 30088TIP3 H146838 1.703 5.518 4.400 0.1503 -0.9614 -0.6450 30088TIP3 H246839 1.664 5.469 4.262 1.2053 0.0807 -1.3336 30089TIP3 OH246840 2.891 4.788 3.902 -0.5404 -0.5803 -0.0911 30089TIP3 H146841 2.983 4.807 3.919 -0.3831 -1.8946 0.6588 30089TIP3 H246842 2.844 4.865 3.936 0.2647 0.0873 -0.4616 30090TIP3 OH246843 1.964 1.151 2.127 -0.3779 0.0867 0.0120 30090TIP3 H146844 1.981 1.146 2.221 -1.7629 -0.7970 0.2429 30090TIP3 H246845 1.868 1.154 2.120 -0.2832 2.5352 -1.2916 30091TIP3 OH246846 1.014 10.730 4.992 -0.1922 -0.1587 -0.7062 30091TIP3 H146847 0.996 10.705 4.901 0.3347 -0.4876 -0.7204 30091TIP3 H246848 1.024 10.647 5.038 -0.9212 -0.0010 -0.2430 30092TIP3 OH246849 4.866 3.403 9.654 0.6458 0.2707 -0.2196 30092TIP3 H146850 4.803 3.411 9.582 0.1855 0.8993 0.2411 30092TIP3 H246851 4.929 3.337 9.624 0.4939 0.5677 -1.2177 30093TIP3 OH246852 6.527 0.339 2.623 -0.0392 -0.0984 -0.2600 30093TIP3 H146853 6.528 0.273 2.553 -0.4751 -0.1484 -0.2209 30093TIP3 H246854 6.586 0.408 2.591 -1.1941 0.4754 -1.2592 30094TIP3 OH246855 1.847 8.666 10.808 -0.1154 -0.4666 -0.0342 30094TIP3 H146856 1.930 8.711 10.792 0.1624 -1.5945 -2.1804 30094TIP3 H246857 1.857 8.627 10.895 0.6980 1.2454 0.6904 30095TIP3 OH246858 2.316 2.832 2.341 -0.0943 0.1165 -0.3927 30095TIP3 H146859 2.391 2.815 2.397 -0.8592 0.6104 0.8272 30095TIP3 H246860 2.335 2.916 2.300 0.0544 0.2052 -0.1418 30096TIP3 OH246861 3.339 10.741 1.205 0.0462 -0.2688 0.2468 30096TIP3 H146862 3.434 10.731 1.210 0.3324 1.7909 -0.1293 30096TIP3 H246863 3.305 10.693 1.281 1.2154 -2.4887 -0.5681 30097TIP3 OH246864 5.492 0.110 10.746 -0.0668 -0.3567 -0.2328 30097TIP3 H146865 5.439 0.159 10.809 -0.4482 -0.8697 -0.1540 30097TIP3 H246866 5.573 0.160 10.739 -1.0772 1.2239 -1.4117 30098TIP3 OH246867 0.389 0.435 0.631 0.0422 -0.0707 -0.0956 30098TIP3 H146868 0.438 0.460 0.709 -0.2067 1.9196 -0.5143 30098TIP3 H246869 0.379 0.517 0.582 -2.0669 -0.7614 -0.9287 30099TIP3 OH246870 3.203 4.921 2.422 -0.0211 -0.0613 0.3243 30099TIP3 H146871 3.254 4.854 2.468 0.6114 0.0078 -0.2767 30099TIP3 H246872 3.140 4.871 2.370 -1.0079 -0.1349 1.5417 30100TIP3 OH246873 0.041 9.125 3.448 -0.3460 0.4949 -0.9422 30100TIP3 H146874 0.096 9.053 3.479 -0.0445 -0.0800 -2.6817 30100TIP3 H246875 -0.046 9.085 3.439 -0.6786 0.9433 0.1472 30101TIP3 OH246876 9.405 11.023 11.060 0.8396 -0.2152 0.9412 30101TIP3 H146877 9.465 11.090 11.026 0.6617 0.6717 2.2733 30101TIP3 H246878 9.426 11.019 11.154 2.2650 -3.5143 0.5923 30102TIP3 OH246879 6.707 6.725 12.776 0.0319 -0.2843 -0.3182 30102TIP3 H146880 6.708 6.747 12.683 -0.5275 1.7340 0.1154 30102TIP3 H246881 6.778 6.777 12.814 0.5404 -1.4241 0.3391 30103TIP3 OH246882 4.921 2.703 1.544 -0.1194 -0.0927 0.2517 30103TIP3 H146883 4.828 2.720 1.555 0.2520 1.4492 1.3940 30103TIP3 H246884 4.943 2.639 1.611 -0.2251 0.0420 0.4141 30104TIP3 OH246885 9.401 6.202 2.143 0.2531 0.1579 0.1539 30104TIP3 H146886 9.451 6.145 2.201 0.2706 -0.2479 -0.2561 30104TIP3 H246887 9.403 6.287 2.186 2.8898 0.6451 -0.7287 30105TIP3 OH246888 11.247 6.388 8.643 0.4416 -0.2847 0.6668 30105TIP3 H146889 11.188 6.427 8.708 2.4588 -1.3125 3.3329 30105TIP3 H246890 11.238 6.294 8.658 0.0967 -0.6257 -1.4540 30106TIP3 OH246891 6.494 0.902 10.119 0.1806 -0.1859 0.4120 30106TIP3 H146892 6.467 0.870 10.032 -1.7398 -0.7721 1.1706 30106TIP3 H246893 6.575 0.949 10.103 0.2415 -0.8789 -1.6022 30107TIP3 OH246894 4.092 9.875 12.747 -0.0708 -0.1262 -0.4460 30107TIP3 H146895 4.027 9.899 12.681 1.0454 0.3514 -1.4173 30107TIP3 H246896 4.172 9.920 12.719 0.3101 0.5438 1.5374 30108TIP3 OH246897 8.389 6.101 0.732 -0.0195 0.7770 0.6357 30108TIP3 H146898 8.455 6.041 0.766 -0.8532 -1.9872 -2.1433 30108TIP3 H246899 8.311 6.082 0.784 -0.4751 -1.2348 -0.6639 30109TIP3 OH246900 5.064 0.316 1.478 -0.1845 -0.4535 0.6037 30109TIP3 H146901 5.079 0.410 1.488 1.7387 -0.4146 -1.5918 30109TIP3 H246902 4.995 0.311 1.411 -0.2270 -0.5883 0.6594 30110TIP3 OH246903 8.575 0.241 3.707 0.1372 0.2359 0.3719 30110TIP3 H146904 8.534 0.281 3.783 0.3134 -0.6659 0.9608 30110TIP3 H246905 8.668 0.236 3.729 0.3803 1.0123 -0.3887 30111TIP3 OH246906 11.354 0.948 11.214 0.1577 -0.8356 -0.1281 30111TIP3 H146907 11.404 0.866 11.213 1.9635 0.2216 0.1904 30111TIP3 H246908 11.334 0.962 11.307 0.5910 -0.4864 -0.0859 30112TIP3 OH246909 11.475 3.410 2.984 0.4282 -0.5037 -0.7626 30112TIP3 H146910 11.419 3.472 2.938 -0.2352 -0.2834 0.2966 30112TIP3 H246911 11.532 3.465 3.039 -0.1043 -0.8084 0.1146 30113TIP3 OH246912 2.026 1.467 10.029 -0.2673 -0.2166 0.4106 30113TIP3 H146913 1.966 1.501 10.096 1.1046 0.5017 1.3386 30113TIP3 H246914 1.990 1.497 9.946 -0.6631 1.0424 1.0175 30114TIP3 OH246915 10.497 5.814 0.530 -0.5441 -0.1108 -0.1137 30114TIP3 H146916 10.536 5.862 0.457 0.4005 0.2498 0.6061 30114TIP3 H246917 10.553 5.834 0.604 0.7232 -3.4077 -0.0411 30115TIP3 OH246918 4.983 7.507 4.748 0.4522 -0.7178 -0.8599 30115TIP3 H146919 5.014 7.416 4.748 -0.8312 -1.1662 -0.8946 30115TIP3 H246920 4.915 7.509 4.680 0.4051 0.2546 -0.7949 30116TIP3 OH246921 10.075 2.626 12.892 -0.6443 0.0876 0.2318 30116TIP3 H146922 9.989 2.639 12.852 0.2367 -1.0725 -2.2625 30116TIP3 H246923 10.057 2.578 12.972 -2.3528 0.2729 -0.0009 30117TIP3 OH246924 11.384 10.158 11.574 -0.2108 -0.0002 -0.0516 30117TIP3 H146925 11.301 10.126 11.609 -1.1062 2.0504 -0.1512 30117TIP3 H246926 11.448 10.140 11.643 -0.9780 -0.4307 0.5600 30118TIP3 OH246927 3.103 9.141 12.200 -0.2042 0.0582 -0.2372 30118TIP3 H146928 3.197 9.145 12.182 -0.1044 -0.7395 0.0813 30118TIP3 H246929 3.095 9.174 12.289 -0.4733 2.0838 -0.9687 30119TIP3 OH246930 6.928 6.018 8.287 0.4052 -0.1798 0.0869 30119TIP3 H146931 6.888 6.093 8.242 -0.3468 0.1563 1.2777 30119TIP3 H246932 7.017 6.015 8.253 0.2818 0.9246 -0.3826 30120TIP3 OH246933 10.491 9.548 3.639 0.6908 -0.6483 0.4828 30120TIP3 H146934 10.494 9.457 3.612 -0.0258 0.0207 -2.0699 30120TIP3 H246935 10.406 9.557 3.683 -1.1351 -0.4073 -2.8134 30121TIP3 OH246936 10.676 10.293 9.163 0.2053 -0.3271 -0.0240 30121TIP3 H146937 10.746 10.236 9.196 0.4647 -0.2016 -0.3456 30121TIP3 H246938 10.632 10.242 9.096 -1.2096 -1.1060 1.4299 30122TIP3 OH246939 9.132 7.327 11.487 -0.3814 -0.7018 -0.5558 30122TIP3 H146940 9.199 7.301 11.424 0.5698 -0.8972 0.4928 30122TIP3 H246941 9.177 7.325 11.572 -0.9371 1.9135 -0.1060 30123TIP3 OH246942 6.419 0.568 12.884 0.1165 -0.5470 -0.5358 30123TIP3 H146943 6.381 0.606 12.964 -0.6238 -2.4340 0.0700 30123TIP3 H246944 6.437 0.477 12.908 3.1599 -0.2919 -1.4531 30124TIP3 OH246945 10.147 6.394 2.589 -0.4887 -0.3798 -0.4183 30124TIP3 H146946 10.159 6.411 2.495 1.4347 0.4494 -0.0613 30124TIP3 H246947 10.076 6.452 2.615 0.7390 1.4209 -0.8647 30125TIP3 OH246948 1.825 7.422 7.929 0.2679 -0.0095 0.7486 30125TIP3 H146949 1.836 7.506 7.975 1.2242 -0.6520 1.7468 30125TIP3 H246950 1.858 7.357 7.991 1.0641 -0.9658 -0.6394 30126TIP3 OH246951 2.309 2.907 3.670 -0.4482 0.7342 0.2251 30126TIP3 H146952 2.249 2.960 3.723 -1.7966 -0.2760 -0.2132 30126TIP3 H246953 2.313 2.823 3.715 0.1392 0.5895 -0.0922 30127TIP3 OH246954 9.070 4.493 9.506 0.0142 0.6441 -0.5694 30127TIP3 H146955 9.134 4.449 9.563 -0.1204 1.4375 0.2074 30127TIP3 H246956 9.093 4.586 9.512 -0.3162 0.7865 -1.4333 30128TIP3 OH246957 5.561 10.170 10.489 -0.7321 -0.1087 0.1297 30128TIP3 H146958 5.597 10.210 10.409 -2.6656 -1.8137 -1.7310 30128TIP3 H246959 5.483 10.222 10.508 -0.9179 -0.4244 0.2198 30129TIP3 OH246960 0.247 4.241 8.638 0.0968 -0.9047 0.4090 30129TIP3 H146961 0.177 4.227 8.703 -0.4055 1.6571 0.5314 30129TIP3 H246962 0.200 4.252 8.555 0.3587 0.4486 0.4257 30130TIP3 OH246963 8.531 1.040 1.606 -0.0566 -0.3387 0.4991 30130TIP3 H146964 8.586 1.008 1.535 1.5233 1.7949 0.6366 30130TIP3 H246965 8.457 1.082 1.563 0.5547 0.3702 0.1226 30131TIP3 OH246966 8.454 11.128 11.172 -0.5543 0.1372 -0.2084 30131TIP3 H146967 8.400 11.068 11.222 -1.1182 0.4451 -0.4335 30131TIP3 H246968 8.432 11.110 11.080 0.0495 -0.0352 -0.3266 30132TIP3 OH246969 11.685 2.090 4.048 0.3254 0.9379 -0.5560 30132TIP3 H146970 11.624 2.134 4.107 0.4088 1.1935 -0.6603 30132TIP3 H246971 11.633 2.020 4.008 0.4180 0.3974 0.2465 30133TIP3 OH246972 4.691 10.727 3.153 0.3913 -0.2961 -0.3314 30133TIP3 H146973 4.663 10.751 3.241 1.1883 -1.6075 0.3076 30133TIP3 H246974 4.616 10.683 3.115 0.8278 -1.9423 0.6210 30134TIP3 OH246975 2.000 1.219 9.832 -0.5263 0.4956 0.0337 30134TIP3 H146976 1.984 1.312 9.848 0.5973 0.9845 -1.4881 30134TIP3 H246977 1.913 1.182 9.816 -0.8740 1.5450 -0.5656 30135TIP3 OH246978 10.018 4.799 0.599 -0.4585 0.1427 -0.3038 30135TIP3 H146979 9.933 4.840 0.616 -0.1328 0.4195 0.6861 30135TIP3 H246980 10.054 4.848 0.525 -0.5508 0.9368 0.1706 30136TIP3 OH246981 2.256 10.218 2.229 -0.0044 -0.7929 -0.3040 30136TIP3 H146982 2.260 10.245 2.321 -1.2319 -1.9815 0.1418 30136TIP3 H246983 2.282 10.126 2.230 2.1572 -0.2791 -1.5018 30137TIP3 OH246984 10.582 11.195 10.136 -0.7650 -0.1759 -0.0926 30137TIP3 H146985 10.607 11.130 10.202 -0.8194 -0.3406 -0.2340 30137TIP3 H246986 10.653 11.260 10.139 -2.3252 1.5993 2.4587 30138TIP3 OH246987 11.219 4.045 8.863 0.0862 0.1065 -0.5664 30138TIP3 H146988 11.264 4.128 8.845 1.6524 -0.4013 0.7471 30138TIP3 H246989 11.145 4.045 8.803 1.0262 1.6601 -1.8278 30139TIP3 OH246990 3.094 11.272 9.994 0.1818 -0.4955 -0.5442 30139TIP3 H146991 3.044 11.210 10.046 0.7655 0.3379 1.1056 30139TIP3 H246992 3.109 11.346 10.053 -1.5853 1.8550 -2.7932 30140TIP3 OH246993 3.145 0.286 2.684 0.2686 0.0363 -0.0910 30140TIP3 H146994 3.116 0.235 2.759 0.0635 -0.3250 -0.4147 30140TIP3 H246995 3.240 0.295 2.697 0.2466 -0.0914 0.1691 30141TIP3 OH246996 1.330 4.107 10.408 -0.0777 -0.1719 0.2320 30141TIP3 H146997 1.265 4.159 10.361 -1.7736 -3.2425 -1.1021 30141TIP3 H246998 1.286 4.083 10.490 1.0142 1.1042 1.2295 30142TIP3 OH246999 5.412 2.214 12.025 -0.0539 0.4627 -0.0537 30142TIP3 H147000 5.496 2.194 11.984 -0.3994 1.5038 -1.3440 30142TIP3 H247001 5.383 2.131 12.062 1.1760 -0.0848 -0.2500 30143TIP3 OH247002 0.168 4.765 0.574 -0.2277 -0.2981 -0.5391 30143TIP3 H147003 0.141 4.789 0.485 0.5922 0.1985 -0.6712 30143TIP3 H247004 0.263 4.753 0.567 -0.3547 -1.7076 -0.0392 30144TIP3 OH247005 6.734 4.093 1.290 -0.3091 0.3502 -0.1617 30144TIP3 H147006 6.722 4.036 1.366 0.3688 -0.0272 -0.3286 30144TIP3 H247007 6.811 4.058 1.245 0.7060 1.9630 0.2460 30145TIP3 OH247008 0.627 8.044 1.276 -0.3430 -0.4378 -0.7172 30145TIP3 H147009 0.659 8.078 1.192 -0.7764 1.8887 -0.0112 30145TIP3 H247010 0.552 7.990 1.252 0.7292 -1.4222 -1.9558 30146TIP3 OH247011 4.668 11.308 1.162 0.7192 -0.0473 0.2508 30146TIP3 H147012 4.591 11.322 1.217 -0.7934 0.4640 -1.8686 30146TIP3 H247013 4.702 11.396 1.145 0.1356 -0.0305 -0.9659 30147TIP3 OH247014 5.704 9.638 9.359 0.1731 0.2437 0.1596 30147TIP3 H147015 5.705 9.646 9.264 0.3949 0.8142 0.2070 30147TIP3 H247016 5.632 9.577 9.377 -0.0274 0.3242 -0.3567 30148TIP3 OH247017 7.588 3.207 10.703 -1.4746 -0.6731 0.5931 30148TIP3 H147018 7.623 3.249 10.624 -0.6440 -0.5678 1.0103 30148TIP3 H247019 7.534 3.136 10.669 0.1182 -1.6264 -0.0952 30149TIP3 OH247020 7.863 6.811 1.888 0.1372 -0.0148 -0.4535 30149TIP3 H147021 7.861 6.723 1.925 0.2753 -0.2635 -1.0264 30149TIP3 H247022 7.946 6.815 1.840 0.8696 0.9553 0.8315 30150TIP3 OH247023 5.479 3.111 12.914 0.4783 -0.2461 -0.1566 30150TIP3 H147024 5.544 3.076 12.975 -0.0391 2.4157 2.0877 30150TIP3 H247025 5.523 3.186 12.874 -0.3133 -0.0311 -0.6419 30151TIP3 OH247026 6.330 8.242 0.418 -0.7041 0.6065 0.7054 30151TIP3 H147027 6.299 8.316 0.366 -1.2052 -0.4886 -0.6297 30151TIP3 H247028 6.398 8.202 0.364 0.9837 1.2039 2.2882 30152TIP3 OH247029 0.593 9.999 0.856 0.3798 -0.1930 -0.0673 30152TIP3 H147030 0.570 10.085 0.822 0.9456 0.5245 1.2707 30152TIP3 H247031 0.596 10.011 0.951 -0.0622 -1.8306 0.1818 30153TIP3 OH247032 5.133 5.093 11.514 0.0568 0.4310 0.0617 30153TIP3 H147033 5.063 5.028 11.506 -0.4199 0.8664 0.6115 30153TIP3 H247034 5.170 5.098 11.426 -0.5799 0.1678 -0.2316 30154TIP3 OH247035 1.290 6.283 1.931 -0.7933 0.5673 -0.1568 30154TIP3 H147036 1.276 6.197 1.971 -0.7584 0.7109 0.1663 30154TIP3 H247037 1.209 6.301 1.884 -0.4215 -0.0976 -1.0848 30155TIP3 OH247038 11.351 0.993 12.893 0.9878 -1.0083 -0.5501 30155TIP3 H147039 11.419 0.927 12.880 0.2574 -1.7361 -0.7224 30155TIP3 H247040 11.393 1.075 12.868 2.2104 -1.2576 0.5530 30156TIP3 OH247041 1.022 7.534 9.535 0.0386 0.5106 0.0560 30156TIP3 H147042 1.046 7.624 9.557 -0.9142 0.8756 -0.3528 30156TIP3 H247043 0.928 7.530 9.550 0.3883 -1.1275 2.4097 30157TIP3 OH247044 9.654 1.155 3.249 -0.6849 0.0425 -0.1216 30157TIP3 H147045 9.710 1.209 3.193 0.1782 -0.3916 0.3003 30157TIP3 H247046 9.669 1.189 3.337 -1.9476 0.6470 -0.1206 30158TIP3 OH247047 0.515 11.341 2.191 0.3750 -0.1471 0.4686 30158TIP3 H147048 0.421 11.351 2.210 0.6076 0.7637 1.2109 30158TIP3 H247049 0.534 11.414 2.131 0.9679 0.7230 1.6887 30159TIP3 OH247050 8.302 2.460 12.563 -0.0188 0.4350 -0.0761 30159TIP3 H147051 8.249 2.538 12.547 -2.5973 -1.0226 0.7415 30159TIP3 H247052 8.268 2.395 12.500 1.7411 -0.1814 -0.4290 30160TIP3 OH247053 10.239 4.573 11.505 0.4221 -0.4406 -0.8813 30160TIP3 H147054 10.227 4.661 11.541 -0.4162 -0.9092 0.0320 30160TIP3 H247055 10.153 4.532 11.513 1.4822 -2.4194 1.6828 30161TIP3 OH247056 9.332 2.308 10.277 -0.1862 -0.1856 0.4449 30161TIP3 H147057 9.280 2.303 10.357 0.4186 0.3189 0.8827 30161TIP3 H247058 9.392 2.233 10.283 -0.5921 -0.5415 0.1285 30162TIP3 OH247059 10.706 0.694 9.754 -0.3105 0.2051 -0.1794 30162TIP3 H147060 10.696 0.699 9.659 -0.3390 2.0571 -0.1051 30162TIP3 H247061 10.620 0.667 9.785 0.0790 -1.8690 -0.7287 30163TIP3 OH247062 7.851 0.855 8.397 -0.2165 0.4550 -0.0069 30163TIP3 H147063 7.898 0.778 8.430 0.6975 0.4560 -1.2468 30163TIP3 H247064 7.763 0.847 8.434 0.4381 -0.1039 1.5220 30164TIP3 OH247065 3.360 6.600 8.304 0.2628 0.4720 0.3903 30164TIP3 H147066 3.445 6.557 8.293 -0.0139 0.0157 -0.0349 30164TIP3 H247067 3.378 6.675 8.360 0.5278 -0.9982 2.3652 30165TIP3 OH247068 8.051 3.441 0.912 -0.3556 -0.1517 -0.2733 30165TIP3 H147069 8.097 3.465 0.992 -1.0098 0.9001 -0.2032 30165TIP3 H247070 7.966 3.408 0.943 -0.5025 0.0004 -0.5141 30166TIP3 OH247071 2.515 0.208 10.571 0.4630 -0.6379 -0.3835 30166TIP3 H147072 2.541 0.190 10.481 0.3286 -3.0546 -0.0242 30166TIP3 H247073 2.588 0.175 10.624 -0.9239 -2.5351 0.4517 30167TIP3 OH247074 2.611 1.131 2.262 -0.3069 0.4114 0.4249 30167TIP3 H147075 2.681 1.185 2.299 0.1607 -0.5376 0.9805 30167TIP3 H247076 2.541 1.192 2.242 1.3613 1.6941 -1.9761 30168TIP3 OH247077 0.319 0.865 3.304 0.2745 0.4098 0.4962 30168TIP3 H147078 0.370 0.867 3.385 0.9471 0.6294 0.0755 30168TIP3 H247079 0.326 0.775 3.273 0.7004 0.5245 0.2567 30169TIP3 OH247080 2.416 4.585 12.932 -0.0738 0.3354 0.0729 30169TIP3 H147081 2.389 4.668 12.894 -0.2371 0.9488 1.4681 30169TIP3 H247082 2.509 4.594 12.949 0.1220 -0.1529 -0.6991 30170TIP3 OH247083 10.498 1.596 9.625 -0.0502 -0.4482 -0.3297 30170TIP3 H147084 10.422 1.603 9.683 -0.3311 -0.4657 -0.6917 30170TIP3 H247085 10.568 1.564 9.681 -0.0487 0.5033 0.2261 30171TIP3 OH247086 6.428 10.927 11.971 0.5831 -0.0379 -0.2506 30171TIP3 H147087 6.465 10.933 11.884 1.1392 -0.8243 -0.0797 30171TIP3 H247088 6.408 10.834 11.983 1.1999 -0.0650 0.7283 30172TIP3 OH247089 6.212 10.600 2.140 0.3224 -0.2360 -0.6177 30172TIP3 H147090 6.145 10.548 2.097 0.7730 -1.7832 0.4948 30172TIP3 H247091 6.247 10.544 2.209 1.3452 1.2724 0.1598 30173TIP3 OH247092 7.094 0.591 4.265 0.5931 0.4426 -0.2498 30173TIP3 H147093 7.014 0.585 4.317 1.3671 -0.5383 0.8732 30173TIP3 H247094 7.140 0.667 4.300 2.2309 -1.5465 2.2303 30174TIP3 OH247095 0.920 6.251 8.137 -0.2863 0.4704 -0.7019 30174TIP3 H147096 0.966 6.300 8.070 1.4392 1.1546 0.9104 30174TIP3 H247097 0.939 6.159 8.117 -1.9758 0.4693 -2.6192 30175TIP3 OH247098 9.489 8.373 1.106 -0.2009 0.1391 -0.0418 30175TIP3 H147099 9.468 8.434 1.035 -1.6950 -0.9900 -0.6421 30175TIP3 H247100 9.439 8.405 1.181 -0.5186 0.0099 -0.1931 30176TIP3 OH247101 0.233 7.735 9.604 -0.5548 0.1395 0.1888 30176TIP3 H147102 0.285 7.746 9.683 2.4090 -1.1150 -1.4221 30176TIP3 H247103 0.266 7.802 9.544 -0.0315 -1.2804 -1.1992 30177TIP3 OH247104 7.163 2.263 9.741 0.6838 0.5187 -0.4485 30177TIP3 H147105 7.181 2.355 9.759 2.7809 0.0577 0.0693 30177TIP3 H247106 7.185 2.251 9.649 1.4321 0.3189 -0.2477 30178TIP3 OH247107 4.328 11.214 10.897 -0.1016 0.0792 0.4224 30178TIP3 H147108 4.264 11.278 10.866 1.1652 2.2728 1.9808 30178TIP3 H247109 4.291 11.182 10.980 -0.1999 -0.3235 0.2225 30179TIP3 OH247110 9.514 1.571 1.498 -0.6662 -0.3626 -0.0992 30179TIP3 H147111 9.519 1.479 1.472 0.6644 -0.6038 0.9304 30179TIP3 H247112 9.458 1.572 1.575 -1.5067 -0.1533 -0.6957 30180TIP3 OH247113 9.914 6.246 2.438 -0.4868 0.1628 0.2268 30180TIP3 H147114 9.975 6.265 2.509 1.2678 -0.1065 -1.1509 30180TIP3 H247115 9.875 6.162 2.461 0.2754 -0.0610 0.7259 30181TIP3 OH247116 2.653 11.142 13.016 0.5472 -0.2916 -0.6867 30181TIP3 H147117 2.711 11.133 12.941 -0.2656 0.8892 -1.4884 30181TIP3 H247118 2.633 11.236 13.021 -1.5571 -0.6855 -0.6700 30182TIP3 OH247119 1.736 11.086 11.810 -0.4066 -0.3469 0.5998 30182TIP3 H147120 1.763 11.022 11.745 -0.9696 0.1281 -0.1117 30182TIP3 H247121 1.709 11.033 11.886 0.3677 -0.8905 0.5042 30183TIP3 OH247122 9.126 6.334 2.937 0.3235 0.0562 -0.6117 30183TIP3 H147123 9.110 6.427 2.950 -1.3341 -0.2382 -0.3014 30183TIP3 H247124 9.137 6.325 2.842 0.0060 0.4972 -0.6921 30184TIP3 OH247125 11.075 0.248 3.708 0.1153 -0.1776 -0.9354 30184TIP3 H147126 10.992 0.281 3.742 1.0479 0.4898 0.8379 30184TIP3 H247127 11.055 0.218 3.620 -1.8605 0.5468 -0.7777 30185TIP3 OH247128 9.919 7.522 1.426 -0.4670 0.0110 0.2291 30185TIP3 H147129 10.007 7.519 1.390 -0.4849 -1.3865 0.2664 30185TIP3 H247130 9.879 7.599 1.385 0.3460 -0.0848 -0.7780 30186TIP3 OH247131 9.611 4.248 1.794 -0.3211 0.2334 -0.4081 30186TIP3 H147132 9.599 4.157 1.770 1.0378 0.2032 -1.0897 30186TIP3 H247133 9.689 4.248 1.850 0.4999 1.1138 -1.5118 30187TIP3 OH247134 10.237 8.574 2.235 0.1506 -0.1496 -0.0606 30187TIP3 H147135 10.247 8.491 2.282 -1.1032 -1.0982 -1.3537 30187TIP3 H247136 10.168 8.556 2.171 -0.2034 1.9372 -0.3191 30188TIP3 OH247137 11.620 10.458 11.471 -0.3683 0.7044 -0.2999 30188TIP3 H147138 11.695 10.517 11.467 1.8719 -1.7929 1.4698 30188TIP3 H247139 11.546 10.515 11.490 1.2528 3.1396 -0.7701 30189TIP3 OH247140 10.749 0.201 1.911 -0.3238 0.1098 0.2338 30189TIP3 H147141 10.720 0.177 1.999 -2.1493 1.0509 -0.0649 30189TIP3 H247142 10.784 0.120 1.874 -1.2051 -0.7364 1.1863 30190TIP3 OH247143 3.752 11.144 8.564 0.4840 0.5412 -0.9746 30190TIP3 H147144 3.822 11.136 8.627 1.3223 -1.7349 -2.0899 30190TIP3 H247145 3.759 11.066 8.509 -0.9378 1.7982 -3.1259 30191TIP3 OH247146 10.664 4.394 1.817 0.1820 0.2965 -0.3286 30191TIP3 H147147 10.704 4.479 1.801 0.0133 0.3900 -0.2602 30191TIP3 H247148 10.722 4.351 1.879 0.3892 0.2701 -0.5395 30192TIP3 OH247149 10.636 11.458 1.264 -0.3278 0.0347 -0.2034 30192TIP3 H147150 10.568 11.525 1.255 -0.9003 -0.7176 -1.7687 30192TIP3 H247151 10.671 11.472 1.352 -2.5501 0.3969 0.6866 30193TIP3 OH247152 4.130 3.340 0.813 -0.1794 -0.0791 0.2717 30193TIP3 H147153 4.210 3.319 0.861 -0.5558 -0.6074 0.6692 30193TIP3 H247154 4.091 3.413 0.862 1.2046 1.7528 -1.1929 30194TIP3 OH247155 0.104 5.657 7.982 0.5112 -0.8833 -0.5252 30194TIP3 H147156 0.155 5.576 7.988 -0.5504 -1.4843 0.7637 30194TIP3 H247157 0.170 5.726 7.973 1.6088 -1.6071 1.3950 30195TIP3 OH247158 2.176 3.947 12.346 0.1413 -0.6693 0.2702 30195TIP3 H147159 2.082 3.931 12.338 0.2995 -1.0612 -1.0893 30195TIP3 H247160 2.190 4.031 12.303 0.4074 -0.5862 0.5134 30196TIP3 OH247161 8.179 11.395 4.160 0.0131 0.6076 0.0595 30196TIP3 H147162 8.142 11.350 4.236 1.0959 -0.4478 0.0106 30196TIP3 H247163 8.195 11.325 4.097 0.5841 1.2439 -0.5197 30197TIP3 OH247164 5.582 3.310 12.484 -0.3269 0.0937 -0.1164 30197TIP3 H147165 5.618 3.223 12.500 -1.4099 -0.3840 -0.1728 30197TIP3 H247166 5.658 3.367 12.477 0.5385 -1.2260 -2.5155 30198TIP3 OH247167 7.289 0.532 2.841 0.5662 0.2164 -0.0157 30198TIP3 H147168 7.370 0.513 2.888 1.0776 1.0168 -0.5485 30198TIP3 H247169 7.275 0.625 2.855 0.6531 0.4340 -1.3335 30199TIP3 OH247170 2.598 7.603 3.706 -0.1910 0.0540 0.3608 30199TIP3 H147171 2.525 7.654 3.739 1.7727 1.2423 3.3255 30199TIP3 H247172 2.675 7.642 3.748 2.2755 -0.7436 -2.9847 30200TIP3 OH247173 0.263 10.807 3.157 1.0233 -0.2846 0.3756 30200TIP3 H147174 0.261 10.744 3.229 2.6135 0.1440 0.8356 30200TIP3 H247175 0.280 10.753 3.079 -1.2924 -0.8208 0.1687 30201TIP3 OH247176 8.113 9.917 4.968 -0.4351 0.0835 0.3355 30201TIP3 H147177 8.105 9.985 4.902 -0.3083 0.0932 0.3308 30201TIP3 H247178 8.147 9.962 5.045 1.2557 -0.2597 -0.1565 30202TIP3 OH247179 4.067 8.313 0.275 -0.0557 0.1907 0.2582 30202TIP3 H147180 4.108 8.307 0.189 -2.1891 0.8371 -0.8738 30202TIP3 H247181 4.134 8.280 0.335 1.3740 -0.6335 -1.6545 30203TIP3 OH247182 5.983 3.548 1.320 -0.1813 -0.4236 0.1586 30203TIP3 H147183 6.016 3.634 1.294 0.2711 -0.1415 1.5610 30203TIP3 H247184 5.888 3.560 1.325 -0.1302 -0.0457 0.2207 30204TIP3 OH247185 1.408 8.429 12.625 -0.7151 0.1246 0.6102 30204TIP3 H147186 1.349 8.473 12.563 0.1229 1.3006 0.6142 30204TIP3 H247187 1.402 8.337 12.602 0.0253 0.5737 -1.6394 30205TIP3 OH247188 3.125 0.925 1.071 0.0037 0.0674 -0.8937 30205TIP3 H147189 3.212 0.913 1.033 -0.7282 -1.0340 -2.2778 30205TIP3 H247190 3.121 0.861 1.142 0.6344 0.7414 -0.2336 30206TIP3 OH247191 0.414 4.941 11.312 0.9050 -0.1317 0.5220 30206TIP3 H147192 0.319 4.936 11.310 0.9311 -0.8645 0.6992 30206TIP3 H247193 0.435 4.971 11.401 0.8821 -1.6446 1.0703 30207TIP3 OH247194 11.483 0.707 11.482 0.1242 0.3215 -0.2834 30207TIP3 H147195 11.558 0.736 11.535 -0.1979 -1.3350 1.2060 30207TIP3 H247196 11.406 0.739 11.529 -0.1424 -0.1425 -0.3920 30208TIP3 OH247197 11.731 5.482 8.694 0.3469 0.2956 -0.0816 30208TIP3 H147198 11.658 5.421 8.704 0.7144 0.1394 2.3183 30208TIP3 H247199 11.762 5.469 8.605 -0.0723 -2.4958 0.0967 30209TIP3 OH247200 7.285 6.420 4.209 0.1325 0.1449 0.7844 30209TIP3 H147201 7.349 6.483 4.240 -1.2060 0.9702 2.0225 30209TIP3 H247202 7.213 6.426 4.272 -0.2540 -2.2706 0.6496 30210TIP3 OH247203 1.047 3.951 3.793 0.0450 -0.0162 -0.5486 30210TIP3 H147204 1.023 4.010 3.864 0.8655 -1.0975 0.6782 30210TIP3 H247205 0.966 3.940 3.743 -0.6030 0.6125 0.3317 30211TIP3 OH247206 8.700 6.294 10.124 -0.5850 -1.2691 -0.0869 30211TIP3 H147207 8.614 6.333 10.106 -0.5279 -0.5241 1.1598 30211TIP3 H247208 8.753 6.317 10.048 -0.9964 -0.2288 -0.0764 30212TIP3 OH247209 8.883 7.643 11.381 0.5705 0.3865 0.4488 30212TIP3 H147210 8.948 7.679 11.440 0.5814 0.7508 0.2168 30212TIP3 H247211 8.929 7.572 11.335 0.1944 -0.7946 1.8020 30213TIP3 OH247212 5.262 4.825 3.139 -0.0573 -0.7540 0.1200 30213TIP3 H147213 5.314 4.856 3.065 1.4393 -2.2532 0.4835 30213TIP3 H247214 5.305 4.862 3.216 1.3273 -3.0009 0.5076 30214TIP3 OH247215 2.508 5.716 1.693 0.8250 -0.5480 -0.2694 30214TIP3 H147216 2.434 5.772 1.667 -1.2102 -2.9718 -0.1221 30214TIP3 H247217 2.532 5.670 1.612 2.6781 0.6906 -0.4655 30215TIP3 OH247218 8.763 10.538 1.504 0.0226 0.0599 0.5356 30215TIP3 H147219 8.717 10.579 1.430 0.5446 0.6587 0.5301 30215TIP3 H247220 8.762 10.445 1.484 -0.4327 0.1495 0.1083 30216TIP3 OH247221 11.487 7.378 3.356 0.3975 -0.3332 -0.1629 30216TIP3 H147222 11.445 7.295 3.336 0.1183 0.0175 -1.0826 30216TIP3 H247223 11.423 7.444 3.328 1.0629 0.1975 -0.4439 30217TIP3 OH247224 11.764 3.016 12.762 -0.0476 -0.1858 -0.8403 30217TIP3 H147225 11.779 2.968 12.681 3.2035 -0.3288 -0.2783 30217TIP3 H247226 11.754 2.949 12.829 -0.7980 -0.0602 -0.8179 30218TIP3 OH247227 10.713 2.790 0.754 -0.2173 -0.0018 0.8122 30218TIP3 H147228 10.644 2.772 0.817 1.1622 0.3712 2.5051 30218TIP3 H247229 10.786 2.734 0.780 0.4243 0.2233 -0.3964 30219TIP3 OH247230 8.020 9.555 13.136 -0.0393 0.1987 -0.5151 30219TIP3 H147231 7.941 9.531 13.088 -0.6297 1.9537 -0.4683 30219TIP3 H247232 8.086 9.569 13.067 -0.2056 0.2856 -0.6580 30220TIP3 OH247233 7.025 0.815 12.186 -0.2108 -0.6121 -0.4354 30220TIP3 H147234 7.073 0.848 12.262 -0.0810 -1.5721 -0.0920 30220TIP3 H247235 6.958 0.758 12.222 -3.0518 2.2490 -0.7554 30221TIP3 OH247236 3.905 6.691 9.464 0.0095 0.0277 0.2208 30221TIP3 H147237 3.927 6.776 9.503 -1.6885 1.2266 -1.2513 30221TIP3 H247238 3.832 6.658 9.517 -0.9205 0.6727 -0.6150 30222TIP3 OH247239 10.654 7.483 10.598 0.1998 -0.1941 0.2235 30222TIP3 H147240 10.688 7.472 10.509 2.0713 -0.2080 0.8992 30222TIP3 H247241 10.559 7.480 10.588 0.3599 0.3773 -1.8423 30223TIP3 OH247242 10.945 8.528 0.218 0.1956 -0.1370 -0.1421 30223TIP3 H147243 11.009 8.458 0.211 -1.4107 -1.6120 -0.7667 30223TIP3 H247244 10.997 8.608 0.230 2.0537 -1.4690 1.1143 30224TIP3 OH247245 0.602 11.045 0.013 0.2770 0.6699 0.0773 30224TIP3 H147246 0.664 11.032 0.085 -0.1027 -0.7909 0.1746 30224TIP3 H247247 0.529 11.093 0.053 -0.6707 -1.5341 1.1319 30225TIP3 OH247248 6.306 0.167 8.337 -0.1692 -0.1048 -0.2578 30225TIP3 H147249 6.339 0.208 8.417 1.4516 0.4723 -1.1889 30225TIP3 H247250 6.342 0.219 8.266 -1.0967 -0.9607 -1.4040 30226TIP3 OH247251 8.371 11.569 3.414 -1.0633 -0.2058 0.0762 30226TIP3 H147252 8.356 11.600 3.324 1.0140 1.0594 0.1087 30226TIP3 H247253 8.326 11.633 3.469 0.6631 1.1039 0.0260 30227TIP3 OH247254 6.777 9.374 9.566 0.3342 -0.1247 0.2457 30227TIP3 H147255 6.775 9.405 9.475 1.5323 -2.1579 -0.5335 30227TIP3 H247256 6.870 9.377 9.590 0.2008 -0.9587 0.9043 30228TIP3 OH247257 1.417 11.763 2.094 0.5407 -0.2239 0.2538 30228TIP3 H147258 1.368 11.843 2.076 1.1076 -0.3621 -2.2271 30228TIP3 H247259 1.481 11.789 2.161 1.2210 1.6416 -1.0308 30229TIP3 OH247260 11.728 1.174 0.805 0.0114 -0.1374 -0.1179 30229TIP3 H147261 11.652 1.181 0.863 -0.4247 -0.5569 -0.6368 30229TIP3 H247262 11.696 1.202 0.720 0.6477 0.4481 -0.1693 30230TIP3 OH247263 8.570 5.581 3.447 -0.3383 0.1564 -0.2232 30230TIP3 H147264 8.491 5.605 3.495 -0.9834 -1.0897 -0.6213 30230TIP3 H247265 8.599 5.663 3.408 0.3945 1.2924 2.4807 30231TIP3 OH247266 2.561 9.411 9.650 0.1729 -0.4809 0.4538 30231TIP3 H147267 2.502 9.336 9.651 0.4913 -0.7276 1.2913 30231TIP3 H247268 2.546 9.455 9.734 0.5434 -0.0379 0.2958 30232TIP3 OH247269 0.813 1.651 9.429 -0.2191 0.2554 -0.2919 30232TIP3 H147270 0.871 1.705 9.482 -0.1687 0.5961 -0.6897 30232TIP3 H247271 0.870 1.584 9.391 -0.4951 -0.8827 1.2328 30233TIP3 OH247272 0.878 3.851 1.696 -0.1644 -0.0460 -0.3223 30233TIP3 H147273 0.831 3.924 1.737 -0.5960 -0.7382 0.4585 30233TIP3 H247274 0.891 3.788 1.768 1.1571 -0.2655 -0.7293 30234TIP3 OH247275 0.844 1.277 8.423 -0.3489 -0.3680 -0.3242 30234TIP3 H147276 0.884 1.345 8.369 -0.3427 1.6835 2.0694 30234TIP3 H247277 0.898 1.200 8.408 1.6046 1.0081 -0.8149 30235TIP3 OH247278 1.302 11.696 3.850 -0.0391 -0.3142 0.1586 30235TIP3 H147279 1.217 11.654 3.836 -0.7665 1.7389 -2.4539 30235TIP3 H247280 1.356 11.665 3.777 0.8469 -0.0781 0.6939 30236TIP3 OH247281 8.995 0.831 12.210 -0.2759 -0.1391 -0.4540 30236TIP3 H147282 9.061 0.766 12.185 -1.4008 -1.6636 0.3556 30236TIP3 H247283 9.046 0.909 12.231 1.0154 -0.1903 -3.0022 30237TIP3 OH247284 4.266 7.891 0.679 -0.6316 0.2342 0.2513 30237TIP3 H147285 4.322 7.868 0.605 0.4251 0.3467 0.9929 30237TIP3 H247286 4.312 7.858 0.756 -1.8096 -0.0761 0.8632 30238TIP3 OH247287 2.306 7.211 8.797 0.2921 -0.2584 -0.8012 30238TIP3 H147288 2.367 7.191 8.726 1.7615 0.6514 0.1603 30238TIP3 H247289 2.222 7.224 8.754 0.3617 -3.1744 -2.0032 30239TIP3 OH247290 6.796 9.599 9.340 0.1082 0.4479 -0.5193 30239TIP3 H147291 6.810 9.561 9.253 -1.9539 -1.3370 -0.1562 30239TIP3 H247292 6.701 9.608 9.348 0.2456 0.5910 1.5378 30240TIP3 OH247293 4.113 4.001 3.362 -0.1441 -0.4038 -0.6156 30240TIP3 H147294 4.059 3.997 3.283 -0.3663 0.8870 -0.5634 30240TIP3 H247295 4.100 3.916 3.405 -1.5874 -0.3973 -0.9695 30241TIP3 OH247296 1.932 9.351 2.183 0.6173 0.1699 -0.3095 30241TIP3 H147297 1.969 9.390 2.104 -1.0248 1.1125 -0.6654 30241TIP3 H247298 1.932 9.257 2.166 1.9812 0.2172 -0.6481 30242TIP3 OH247299 2.373 1.212 11.921 0.3025 -0.0795 0.3631 30242TIP3 H147300 2.372 1.222 11.826 -1.7520 -0.2645 0.3210 30242TIP3 H247301 2.347 1.120 11.935 0.1975 0.0564 1.0961 30243TIP3 OH247302 3.505 0.556 1.116 0.5737 -0.3490 -0.0046 30243TIP3 H147303 3.484 0.503 1.039 -1.0893 0.1853 0.0548 30243TIP3 H247304 3.584 0.515 1.152 0.9939 -1.0169 -1.5995 30244TIP3 OH247305 2.365 8.613 13.133 -0.2010 0.1583 0.2830 30244TIP3 H147306 2.461 8.617 13.130 -0.1603 -0.7395 -2.0498 30244TIP3 H247307 2.345 8.539 13.190 0.6065 -0.8586 -0.6954 30245TIP3 OH247308 6.323 4.829 12.093 0.2426 -0.0537 -0.0206 30245TIP3 H147309 6.289 4.764 12.032 1.1099 1.1996 -1.9153 30245TIP3 H247310 6.319 4.785 12.178 -0.4181 -2.0932 -1.0262 30246TIP3 OH247311 0.527 6.363 12.859 0.8270 -0.2541 0.4464 30246TIP3 H147312 0.547 6.319 12.776 -1.5409 0.0608 -0.3996 30246TIP3 H247313 0.539 6.456 12.840 -1.7094 -0.0015 -0.2875 30247TIP3 OH247314 9.672 1.801 8.892 0.0779 0.2722 0.0164 30247TIP3 H147315 9.722 1.838 8.819 -0.7797 2.5106 0.4844 30247TIP3 H247316 9.692 1.707 8.889 0.6911 0.3979 -2.5870 30248TIP3 OH247317 6.382 6.376 11.912 0.0668 0.2371 0.5698 30248TIP3 H147318 6.309 6.322 11.944 0.4979 -0.6799 0.0438 30248TIP3 H247319 6.417 6.327 11.838 1.9713 0.0575 1.5174 30249TIP3 OH247320 1.381 5.190 11.333 -0.5899 -0.2355 -0.1756 30249TIP3 H147321 1.448 5.132 11.369 -0.7804 -0.1018 0.3977 30249TIP3 H247322 1.345 5.142 11.259 1.2161 0.3198 -1.4920 30250TIP3 OH247323 2.964 4.108 12.958 -0.2655 0.0694 0.0515 30250TIP3 H147324 2.886 4.089 13.011 0.4997 -2.6158 0.3871 30250TIP3 H247325 3.030 4.135 13.022 -0.0994 -0.5855 0.1681 30251TIP3 OH247326 5.569 11.152 11.684 -0.8152 0.0887 -0.4193 30251TIP3 H147327 5.477 11.166 11.664 -0.8930 0.2034 0.0104 30251TIP3 H247328 5.572 11.141 11.779 -0.1722 1.7983 -0.2140 30252TIP3 OH247329 6.707 10.985 2.408 -0.4561 0.3043 0.1775 30252TIP3 H147330 6.789 11.032 2.394 -1.3660 2.0418 0.4438 30252TIP3 H247331 6.730 10.916 2.471 1.2574 -0.7179 -1.4571 30253TIP3 OH247332 4.367 0.290 3.625 0.7545 0.3159 -0.3373 30253TIP3 H147333 4.298 0.345 3.589 -0.1783 0.6815 1.8338 30253TIP3 H247334 4.431 0.351 3.662 1.4126 -0.0411 -0.8639 30254TIP3 OH247335 6.423 6.503 2.481 -0.2392 0.1337 0.4893 30254TIP3 H147336 6.456 6.593 2.488 1.9827 -0.4705 -1.1874 30254TIP3 H247337 6.369 6.491 2.560 0.9292 2.3067 1.7074 30255TIP3 OH247338 3.640 3.115 9.598 -0.0642 0.5709 0.3650 30255TIP3 H147339 3.595 3.198 9.585 0.0548 0.7483 1.0701 30255TIP3 H247340 3.723 3.125 9.551 0.4245 1.2581 1.3398 30256TIP3 OH247341 7.716 2.652 2.173 -0.8334 -0.0513 -0.4085 30256TIP3 H147342 7.728 2.739 2.135 -1.6729 -0.2702 -1.2149 30256TIP3 H247343 7.635 2.660 2.224 -1.3018 -0.5346 -1.0593 30257TIP3 OH247344 1.929 4.027 10.555 -0.4732 -0.2012 -0.4044 30257TIP3 H147345 1.881 4.038 10.472 -0.5320 -0.1397 -0.3626 30257TIP3 H247346 2.017 4.001 10.528 -0.3498 0.3030 -0.5099 30258TIP3 OH247347 5.201 9.062 4.339 0.4638 -0.2608 -0.2473 30258TIP3 H147348 5.158 9.141 4.371 1.1974 0.6285 -1.4043 30258TIP3 H247349 5.284 9.058 4.387 2.1541 1.7684 -2.7727 30259TIP3 OH247350 10.372 10.600 9.968 0.3565 0.8437 0.2610 30259TIP3 H147351 10.448 10.653 9.991 0.2587 0.7958 0.6970 30259TIP3 H247352 10.407 10.533 9.909 0.5610 1.1180 0.0663 30260TIP3 OH247353 11.031 5.037 4.223 -0.6263 0.0451 0.4267 30260TIP3 H147354 11.059 4.998 4.140 -0.4475 -0.3421 0.6643 30260TIP3 H247355 11.029 5.131 4.207 0.2629 0.0336 0.2469 30261TIP3 OH247356 3.722 1.657 10.488 0.2231 0.4259 0.0251 30261TIP3 H147357 3.778 1.605 10.430 -0.3733 0.1352 -0.3066 30261TIP3 H247358 3.782 1.707 10.542 0.8095 -0.4286 0.1808 30262TIP3 OH247359 3.275 7.573 0.761 0.2188 -0.3929 0.5094 30262TIP3 H147360 3.244 7.661 0.740 -0.8320 -0.9280 -0.2982 30262TIP3 H247361 3.303 7.578 0.852 1.2332 1.0493 0.1452 30263TIP3 OH247362 6.959 10.392 8.445 -0.1745 0.0401 0.1463 30263TIP3 H147363 7.001 10.325 8.499 0.1461 0.0367 -0.1020 30263TIP3 H247364 7.022 10.465 8.445 -0.2694 0.1202 -0.0481 30264TIP3 OH247365 4.882 9.922 10.760 0.2594 0.3565 -0.5956 30264TIP3 H147366 4.953 9.941 10.699 0.1264 -0.0630 -0.8924 30264TIP3 H247367 4.891 9.987 10.829 0.1809 1.0800 -1.2600 30265TIP3 OH247368 10.815 3.372 12.600 -0.2096 -0.3407 0.4567 30265TIP3 H147369 10.777 3.308 12.539 2.4160 -1.9464 0.2967 30265TIP3 H247370 10.761 3.367 12.678 -1.4730 -0.9945 -0.4301 30266TIP3 OH247371 5.316 1.789 9.970 0.3170 0.4691 0.5957 30266TIP3 H147372 5.316 1.722 9.902 -3.4730 -1.8114 2.4829 30266TIP3 H247373 5.261 1.860 9.935 -1.4200 -0.5904 1.0398 30267TIP3 OH247374 8.903 3.024 9.681 -0.4759 -0.1082 -0.1505 30267TIP3 H147375 8.980 3.078 9.663 -0.6328 0.0831 -0.2567 30267TIP3 H247376 8.914 2.997 9.772 1.2213 -2.5572 -0.9674 30268TIP3 OH247377 3.297 3.182 13.036 -0.8895 0.6894 0.2453 30268TIP3 H147378 3.216 3.156 12.992 -0.8972 -0.5437 0.9324 30268TIP3 H247379 3.357 3.108 13.021 -0.8070 0.3560 2.0247 30269TIP3 OH247380 10.478 4.105 9.427 -0.5044 -0.4139 -0.3937 30269TIP3 H147381 10.430 4.181 9.393 1.4033 0.5935 -0.9759 30269TIP3 H247382 10.562 4.140 9.455 -0.9653 -1.6762 2.9848 30270TIP3 OH247383 10.090 2.006 10.454 -0.9377 -0.3036 0.1720 30270TIP3 H147384 10.072 2.096 10.481 1.7530 0.2333 0.5023 30270TIP3 H247385 10.129 2.014 10.367 -1.7822 -1.2763 -0.3153 30271TIP3 OH247386 5.625 2.228 12.693 -0.0778 -0.1712 -0.0522 30271TIP3 H147387 5.570 2.228 12.771 -1.1119 0.7720 -0.7482 30271TIP3 H247388 5.605 2.145 12.650 0.5893 -0.7500 0.7281 30272TIP3 OH247389 11.597 9.639 11.982 -0.0080 -0.0609 -0.6999 30272TIP3 H147390 11.599 9.625 12.076 -0.1896 -0.3780 -0.7420 30272TIP3 H247391 11.539 9.571 11.948 2.1373 -1.7222 -1.3346 30273TIP3 OH247392 11.767 3.245 2.813 0.1183 -0.0455 -0.1186 30273TIP3 H147393 11.816 3.303 2.754 0.1443 0.9895 0.8694 30273TIP3 H247394 11.756 3.297 2.893 -3.2314 0.0878 -0.5283 30274TIP3 OH247395 7.713 1.809 1.553 -0.9328 -0.1131 -1.0473 30274TIP3 H147396 7.719 1.867 1.477 -1.4588 0.1342 -0.9046 30274TIP3 H247397 7.801 1.775 1.564 -1.0559 -0.9922 -2.4276 30275TIP3 OH247398 11.076 3.532 3.412 -0.0793 -0.2273 0.2752 30275TIP3 H147399 11.046 3.623 3.411 -0.7864 -0.3768 2.3785 30275TIP3 H247400 11.008 3.485 3.460 0.7734 -1.6851 0.1170 30276TIP3 OH247401 7.522 2.932 2.415 0.2705 -0.2578 -0.4629 30276TIP3 H147402 7.518 2.841 2.386 -0.3156 -0.6207 0.7065 30276TIP3 H247403 7.444 2.943 2.470 0.8346 0.6707 0.1732 30277TIP3 OH247404 10.080 5.174 8.834 0.2270 -0.6650 -0.0800 30277TIP3 H147405 10.069 5.212 8.921 -0.0835 -1.0849 0.0696 30277TIP3 H247406 9.994 5.139 8.812 -0.1728 0.9734 -1.3168 30278TIP3 OH247407 8.506 3.770 7.972 0.7214 0.6894 -0.0346 30278TIP3 H147408 8.479 3.844 7.918 -1.8043 0.6907 1.0873 30278TIP3 H247409 8.589 3.741 7.933 -0.8457 0.7343 -3.8455 30279TIP3 OH247410 2.674 7.124 1.232 0.0455 0.5094 -0.0669 30279TIP3 H147411 2.668 7.217 1.212 -1.1433 0.3409 -0.5724 30279TIP3 H247412 2.712 7.120 1.319 -1.1851 1.5288 0.5376 30280TIP3 OH247413 7.140 1.217 11.532 0.6395 0.3509 -0.5268 30280TIP3 H147414 7.165 1.282 11.597 1.5758 0.3143 -0.8439 30280TIP3 H247415 7.218 1.163 11.519 0.0749 -0.4472 -0.7417 30281TIP3 OH247416 5.901 8.528 13.090 -0.1199 0.0936 0.0783 30281TIP3 H147417 5.873 8.471 13.019 1.5279 -0.7136 0.0371 30281TIP3 H247418 5.994 8.511 13.099 -0.0723 1.0229 1.6857 30282TIP3 OH247419 3.417 9.330 9.268 -0.3259 -0.2031 -0.6922 30282TIP3 H147420 3.349 9.265 9.254 -0.1997 -0.1716 -1.5227 30282TIP3 H247421 3.375 9.414 9.247 0.0711 -0.2247 -1.6471 30283TIP3 OH247422 5.506 0.884 3.453 -0.6505 0.3523 -0.6456 30283TIP3 H147423 5.543 0.964 3.491 1.4389 0.1447 -2.0971 30283TIP3 H247424 5.579 0.843 3.406 -2.2662 -1.1532 -1.9880 30284TIP3 OH247425 5.108 9.353 1.340 0.0582 -0.4659 0.3152 30284TIP3 H147426 5.114 9.449 1.343 -0.8362 -0.2651 -2.1739 30284TIP3 H247427 5.129 9.330 1.250 0.4418 -2.6581 0.9090 30285TIP3 OH247428 3.498 4.020 3.298 0.1162 -0.2432 -0.5062 30285TIP3 H147429 3.559 4.094 3.292 0.4712 -0.6329 -1.9327 30285TIP3 H247430 3.443 4.041 3.374 1.3276 0.6283 0.1693 30286TIP3 OH247431 3.587 8.800 3.949 0.1419 0.1047 0.2020 30286TIP3 H147432 3.619 8.851 3.875 -1.1008 1.0650 0.2935 30286TIP3 H247433 3.492 8.798 3.938 0.0833 -1.3161 0.7776 30287TIP3 OH247434 9.943 2.434 1.041 -0.2027 0.1361 -0.3945 30287TIP3 H147435 9.997 2.372 0.992 0.4718 0.4716 -0.0860 30287TIP3 H247436 9.892 2.379 1.101 -1.1623 -0.2979 -1.5512 30288TIP3 OH247437 0.281 0.035 -0.001 -0.3381 -0.0867 -0.2570 30288TIP3 H147438 0.286 -0.061 0.001 0.3092 -0.1801 -2.6846 30288TIP3 H247439 0.336 0.064 0.072 0.2613 -1.5569 -0.0947 30289TIP3 OH247440 11.310 7.612 3.605 0.4451 -0.0084 -0.4362 30289TIP3 H147441 11.245 7.559 3.559 -0.5897 -0.0327 0.9928 30289TIP3 H247442 11.390 7.559 3.603 0.2272 -0.3240 -1.5299 30290TIP3 OH247443 0.966 7.373 9.306 -0.0149 -0.3764 -0.2712 30290TIP3 H147444 1.002 7.386 9.394 0.2135 -0.3768 -0.3626 30290TIP3 H247445 1.043 7.371 9.249 -0.2415 1.2961 -0.6881 30291TIP3 OH247446 2.445 10.117 0.480 -0.1172 0.3867 -0.0889 30291TIP3 H147447 2.410 10.037 0.442 0.5187 0.0453 0.0503 30291TIP3 H247448 2.532 10.127 0.442 1.1272 -0.7058 2.2640 30292TIP3 OH247449 6.652 4.531 10.976 -0.1921 -0.2189 0.2505 30292TIP3 H147450 6.692 4.531 11.064 -0.4818 1.3596 0.3936 30292TIP3 H247451 6.591 4.457 10.978 1.0989 -1.3281 0.7559 30293TIP3 OH247452 0.755 2.675 8.931 -0.3072 0.3113 -0.7148 30293TIP3 H147453 0.844 2.643 8.919 0.5014 1.2816 1.9574 30293TIP3 H247454 0.700 2.614 8.882 1.6648 -1.2900 -1.0343 30294TIP3 OH247455 10.940 3.161 12.253 0.4131 0.0190 0.8928 30294TIP3 H147456 10.861 3.108 12.240 0.2766 0.4015 0.0720 30294TIP3 H247457 10.932 3.231 12.187 1.3737 0.1339 0.8923 30295TIP3 OH247458 2.106 4.105 11.651 0.0998 0.3173 0.6861 30295TIP3 H147459 2.057 4.070 11.578 -0.8927 -0.9443 1.9063 30295TIP3 H247460 2.045 4.164 11.695 1.0397 1.9381 -0.0732 30296TIP3 OH247461 10.677 0.719 8.969 0.0656 -0.6670 -0.0893 30296TIP3 H147462 10.666 0.743 8.877 2.0778 0.7109 -0.0201 30296TIP3 H247463 10.689 0.624 8.969 -0.0354 -0.6837 -1.2193 30297TIP3 OH247464 8.338 5.176 2.959 0.1719 0.1760 0.5345 30297TIP3 H147465 8.322 5.216 2.873 -0.1586 1.5083 1.1908 30297TIP3 H247466 8.430 5.153 2.958 -0.2486 -1.6752 -0.9018 30298TIP3 OH247467 11.790 10.727 9.506 -0.4379 -0.4032 -0.4684 30298TIP3 H147468 11.722 10.702 9.568 -1.0315 1.4627 -0.2942 30298TIP3 H247469 11.811 10.647 9.459 -2.0895 -1.2203 0.1166 30299TIP3 OH247470 5.457 5.323 1.626 0.1690 0.1857 0.0091 30299TIP3 H147471 5.437 5.229 1.632 -0.9870 0.3781 -0.5159 30299TIP3 H247472 5.553 5.327 1.630 0.1712 -0.8383 2.0742 30300TIP3 OH247473 11.823 1.350 12.128 -0.5596 0.0968 0.3675 30300TIP3 H147474 11.846 1.281 12.066 -1.4126 -0.9683 1.1840 30300TIP3 H247475 11.728 1.342 12.138 -0.6050 1.0709 0.8705 30301TIP3 OH247476 0.543 9.747 4.670 0.1324 -0.5107 0.2008 30301TIP3 H147477 0.524 9.667 4.621 0.2934 -0.5985 0.2820 30301TIP3 H247478 0.465 9.801 4.658 0.9957 0.3528 -1.8894 30302TIP3 OH247479 3.801 3.057 1.615 -0.2487 0.3305 0.2943 30302TIP3 H147480 3.827 2.970 1.584 1.0299 0.5885 0.5972 30302TIP3 H247481 3.762 3.099 1.538 -0.4426 -0.3408 0.0194 30303TIP3 OH247482 6.730 4.176 11.981 0.3550 0.0268 -0.1143 30303TIP3 H147483 6.696 4.187 12.070 0.7604 -0.6436 0.1308 30303TIP3 H247484 6.658 4.136 11.933 0.5788 -0.8261 0.2480 30304TIP3 OH247485 1.516 8.286 9.478 0.0842 -0.0027 0.1633 30304TIP3 H147486 1.460 8.286 9.556 -1.3702 -2.2947 -0.7696 30304TIP3 H247487 1.580 8.356 9.494 -2.4622 2.1512 1.6923 30305TIP3 OH247488 10.328 1.729 9.946 -0.7628 0.0866 -0.1083 30305TIP3 H147489 10.269 1.669 9.900 -0.4242 -1.1742 1.0228 30305TIP3 H247490 10.357 1.679 10.023 0.4182 1.3109 0.2734 30306TIP3 OH247491 0.286 8.891 2.116 0.7862 0.2471 0.5086 30306TIP3 H147492 0.300 8.966 2.173 2.1623 -1.1686 2.1568 30306TIP3 H247493 0.357 8.897 2.051 1.1720 0.1336 0.9160 30307TIP3 OH247494 2.353 8.881 12.717 -0.5772 -0.3225 0.1966 30307TIP3 H147495 2.262 8.864 12.741 -0.5137 0.3558 0.9939 30307TIP3 H247496 2.404 8.821 12.772 -0.4612 0.7878 1.3533 30308TIP3 OH247497 6.445 1.120 0.250 0.2393 0.0076 -0.3222 30308TIP3 H147498 6.481 1.167 0.175 0.3981 -0.6719 -0.6713 30308TIP3 H247499 6.399 1.045 0.212 1.0919 -0.8516 0.3053 30309TIP3 OH247500 9.093 1.921 12.952 -0.0398 0.0531 0.0070 30309TIP3 H147501 9.156 1.966 12.896 0.9285 0.1236 1.1177 30309TIP3 H247502 9.026 1.889 12.891 0.2007 1.3780 -1.0208 30310TIP3 OH247503 4.323 10.286 3.044 0.1709 0.5112 0.0123 30310TIP3 H147504 4.383 10.214 3.027 0.9424 0.8617 1.1122 30310TIP3 H247505 4.236 10.249 3.031 0.6039 0.1760 -2.2961 30311TIP3 OH247506 5.991 1.175 12.788 -0.6823 0.0325 0.0645 30311TIP3 H147507 5.900 1.188 12.763 -0.4353 -2.2965 -2.5851 30311TIP3 H247508 5.990 1.097 12.843 -0.1431 -2.2357 -2.8410 30312TIP3 OH247509 9.546 2.265 2.846 -0.0421 0.2672 0.0292 30312TIP3 H147510 9.473 2.316 2.882 -2.6950 -2.4234 -1.1148 30312TIP3 H247511 9.579 2.318 2.773 -1.5156 1.1487 -0.0410 30313TIP3 OH247512 10.385 1.078 1.766 -0.3189 -0.0178 -0.0164 30313TIP3 H147513 10.384 0.989 1.800 1.0628 -0.8717 -2.0567 30313TIP3 H247514 10.477 1.103 1.766 -0.7368 1.7507 1.2492 30314TIP3 OH247515 5.040 4.999 12.815 -0.3274 1.0170 -0.0718 30314TIP3 H147516 5.007 4.913 12.842 0.2450 -0.1167 -2.6754 30314TIP3 H247517 5.033 5.053 12.894 0.4768 -1.7305 2.0443 30315TIP3 OH247518 2.423 8.078 12.990 -0.1030 -0.0833 -0.2712 30315TIP3 H147519 2.474 8.063 13.070 0.5470 -1.6674 -0.9366 30315TIP3 H247520 2.349 8.132 13.018 1.5924 1.7735 0.8332 30316TIP3 OH247521 4.817 4.500 8.568 0.5068 0.7786 0.0701 30316TIP3 H147522 4.863 4.581 8.588 1.1200 0.2583 0.8149 30316TIP3 H247523 4.883 4.432 8.578 -0.2350 0.0947 0.4278 30317TIP3 OH247524 4.833 7.254 10.650 0.0566 0.3759 -0.7417 30317TIP3 H147525 4.784 7.173 10.667 0.5753 0.2162 0.0595 30317TIP3 H247526 4.808 7.312 10.722 0.5263 0.5306 -0.7053 30318TIP3 OH247527 7.750 6.680 0.379 -0.6394 0.0458 0.0045 30318TIP3 H147528 7.779 6.595 0.346 -0.1657 0.1433 0.1584 30318TIP3 H247529 7.664 6.693 0.340 -0.1321 0.1255 -1.1210 30319TIP3 OH247530 3.280 10.759 0.861 -0.5494 0.0558 0.2117 30319TIP3 H147531 3.274 10.841 0.910 0.9548 -0.6001 1.5717 30319TIP3 H247532 3.341 10.778 0.790 -1.9713 0.7237 -0.8880 30320TIP3 OH247533 11.279 1.414 9.822 0.2301 -0.1834 -0.2490 30320TIP3 H147534 11.238 1.403 9.908 -2.2827 -2.9492 -1.6097 30320TIP3 H247535 11.217 1.467 9.773 0.3258 -0.8413 -1.1033 30321TIP3 OH247536 2.682 6.349 12.977 0.1356 0.2125 0.0661 30321TIP3 H147537 2.687 6.377 12.886 0.6386 1.3477 0.4220 30321TIP3 H247538 2.699 6.429 13.028 -0.2019 -0.3858 1.1525 30322TIP3 OH247539 4.560 0.923 11.139 0.2948 0.7091 0.3645 30322TIP3 H147540 4.476 0.880 11.155 0.2335 0.3007 -0.9808 30322TIP3 H247541 4.623 0.851 11.131 0.3130 0.8592 -1.1864 30323TIP3 OH247542 11.487 7.175 2.822 -0.1251 0.6415 0.0339 30323TIP3 H147543 11.513 7.254 2.869 -0.3904 0.7837 -0.0567 30323TIP3 H247544 11.569 7.139 2.789 0.1237 0.2725 1.0100 30324TIP3 OH247545 6.271 0.886 3.280 0.0203 -0.8017 0.1400 30324TIP3 H147546 6.334 0.862 3.211 1.3635 3.3537 -0.3648 30324TIP3 H247547 6.192 0.912 3.232 1.6688 4.2581 -0.4194 30325TIP3 OH247548 7.047 4.425 8.791 -0.3934 0.1561 0.1050 30325TIP3 H147549 7.105 4.436 8.867 0.7466 0.4723 -0.7832 30325TIP3 H247550 7.107 4.412 8.718 -1.4654 0.3335 -0.8172 30326TIP3 OH247551 6.839 8.082 12.550 0.2670 0.4792 -0.0328 30326TIP3 H147552 6.773 8.152 12.551 -1.9687 -1.4437 2.6603 30326TIP3 H247553 6.793 8.007 12.514 1.0461 -0.8279 1.5779 30327TIP3 OH247554 8.019 3.024 3.477 -0.0556 -0.4280 -0.0400 30327TIP3 H147555 8.112 3.023 3.497 0.1155 -0.3265 -0.8080 30327TIP3 H247556 7.979 2.971 3.546 0.4590 0.2558 0.7917 30328TIP3 OH247557 7.421 11.351 9.442 -0.2077 0.7575 -0.6752 30328TIP3 H147558 7.364 11.428 9.439 0.1036 0.9731 -1.1669 30328TIP3 H247559 7.393 11.304 9.520 -1.0718 0.8521 -0.9117 30329TIP3 OH247560 6.756 9.234 3.742 0.6566 0.4367 -0.5968 30329TIP3 H147561 6.712 9.195 3.667 -1.3405 0.1278 0.6322 30329TIP3 H247562 6.789 9.318 3.711 0.9783 -0.2267 -2.1079 30330TIP3 OH247563 10.898 10.792 9.791 0.3247 -0.1428 0.4153 30330TIP3 H147564 10.899 10.726 9.721 3.1790 0.5753 -0.3484 30330TIP3 H247565 10.873 10.873 9.747 -1.6774 -0.3688 1.0535 30331TIP3 OH247566 4.953 0.279 9.584 0.0288 0.1795 0.1450 30331TIP3 H147567 4.944 0.349 9.649 0.8006 -0.8196 1.3599 30331TIP3 H247568 4.881 0.295 9.523 -0.8868 0.9984 1.3757 30332TIP3 OH247569 5.251 1.215 11.792 0.3277 0.4414 -0.0213 30332TIP3 H147570 5.217 1.127 11.805 2.8153 -0.7453 -0.8823 30332TIP3 H247571 5.231 1.261 11.874 -1.3773 -0.7479 0.2864 30333TIP3 OH247572 4.471 6.397 2.445 0.5951 0.2537 0.1320 30333TIP3 H147573 4.483 6.475 2.391 1.1514 0.9932 1.2937 30333TIP3 H247574 4.540 6.337 2.416 0.2386 0.2235 -0.6820 30334TIP3 OH247575 11.302 0.246 13.174 -0.0368 0.1621 0.5713 30334TIP3 H147576 11.331 0.337 13.159 -0.8022 0.5450 1.3091 30334TIP3 H247577 11.219 0.239 13.128 0.6504 -0.5921 -0.5979 30335TIP3 OH247578 3.464 1.362 9.753 -0.2880 0.1498 -0.2185 30335TIP3 H147579 3.532 1.407 9.703 -0.1827 -0.4057 -0.5816 30335TIP3 H247580 3.509 1.333 9.833 0.1229 -0.9234 -0.8195 30336TIP3 OH247581 4.685 5.478 4.391 0.4016 0.1795 0.3460 30336TIP3 H147582 4.618 5.510 4.452 -0.4924 -1.1195 0.0930 30336TIP3 H247583 4.734 5.414 4.441 1.3508 0.9792 0.4639 30337TIP3 OH247584 5.892 2.234 9.385 0.3751 0.3073 0.0595 30337TIP3 H147585 5.815 2.210 9.437 -0.5259 0.8635 -0.9743 30337TIP3 H247586 5.903 2.161 9.325 -1.1296 1.4534 -1.7170 30338TIP3 OH247587 0.145 10.067 8.233 -0.5119 0.2536 0.2499 30338TIP3 H147588 0.234 10.038 8.215 0.3219 2.6201 0.1207 30338TIP3 H247589 0.092 10.022 8.167 0.8492 0.1171 -0.8100 30339TIP3 OH247590 4.348 9.077 11.776 0.0765 -0.4687 0.3015 30339TIP3 H147591 4.423 9.136 11.771 0.7167 -1.3292 -0.7055 30339TIP3 H247592 4.384 8.995 11.809 -0.5393 -0.7212 0.3682 30340TIP3 OH247593 3.220 3.270 11.198 0.2768 0.5593 0.2505 30340TIP3 H147594 3.232 3.235 11.110 1.4317 1.3476 0.0741 30340TIP3 H247595 3.287 3.227 11.251 0.1029 0.6779 0.5735 30341TIP3 OH247596 9.612 4.164 2.867 -0.4349 -0.5128 -0.3505 30341TIP3 H147597 9.590 4.227 2.799 -0.5558 0.3610 0.4791 30341TIP3 H247598 9.705 4.177 2.883 -0.0048 -1.8986 -1.5176 30342TIP3 OH247599 11.597 10.145 7.719 0.0010 0.3424 -0.4797 30342TIP3 H147600 11.674 10.133 7.663 0.3479 1.8765 -0.3664 30342TIP3 H247601 11.558 10.057 7.725 -0.3062 0.1656 -3.4535 30343TIP3 OH247602 0.791 7.879 3.700 -0.3337 0.8052 -0.4936 30343TIP3 H147603 0.837 7.957 3.667 -0.3281 0.4044 -1.4523 30343TIP3 H247604 0.721 7.864 3.637 -0.7076 0.3737 0.0155 30344TIP3 OH247605 5.637 9.328 2.101 -0.2051 -0.9020 0.0485 30344TIP3 H147606 5.714 9.288 2.062 -0.1454 -0.5523 -0.1842 30344TIP3 H247607 5.578 9.345 2.028 0.2623 0.5593 -0.0179 30345TIP3 OH247608 7.085 6.971 9.880 -0.4523 -0.0132 -0.3690 30345TIP3 H147609 7.087 6.877 9.860 1.9038 0.0323 -0.6025 30345TIP3 H247610 7.150 6.983 9.948 -0.2923 1.5516 -0.7558 30346TIP3 OH247611 7.786 11.238 12.304 -0.0239 0.6058 0.1638 30346TIP3 H147612 7.813 11.249 12.213 -0.1291 1.6432 0.2473 30346TIP3 H247613 7.788 11.326 12.340 -0.5113 0.2729 1.0232 30347TIP3 OH247614 9.156 1.894 3.364 -0.3190 0.0608 0.4147 30347TIP3 H147615 9.108 1.976 3.370 1.0325 1.0405 -1.3322 30347TIP3 H247616 9.161 1.875 3.270 2.3271 -0.1771 0.5274 30348TIP3 OH247617 3.105 7.792 0.123 0.3318 -0.3755 -0.0945 30348TIP3 H147618 3.158 7.794 0.044 1.2561 0.5741 0.5247 30348TIP3 H247619 3.015 7.792 0.092 0.6781 0.5663 -1.1399 30349TIP3 OH247620 7.291 1.156 2.997 -0.1952 0.3193 0.6752 30349TIP3 H147621 7.356 1.146 2.928 -1.3786 0.5997 -0.5195 30349TIP3 H247622 7.233 1.081 2.987 -0.8636 0.8085 0.8168 30350TIP3 OH247623 11.051 0.400 2.066 -0.4702 -0.1744 -0.1293 30350TIP3 H147624 11.027 0.357 2.149 0.0777 -1.1518 -0.4608 30350TIP3 H247625 11.018 0.490 2.075 -1.2294 -0.5273 0.7768 30351TIP3 OH247626 11.695 3.447 8.118 0.1230 -0.7384 -0.0679 30351TIP3 H147627 11.761 3.391 8.157 -0.1083 -3.0927 -2.7447 30351TIP3 H247628 11.742 3.526 8.092 0.5302 0.3603 3.3931 30352TIP3 OH247629 2.542 11.508 9.236 0.1388 -0.0589 -0.2579 30352TIP3 H147630 2.617 11.520 9.178 -0.6626 1.9026 -0.9862 30352TIP3 H247631 2.569 11.549 9.318 0.0777 0.1104 -0.3225 30353TIP3 OH247632 4.644 3.681 9.559 0.4128 0.3854 0.7321 30353TIP3 H147633 4.574 3.685 9.494 1.5206 -0.8602 -0.6011 30353TIP3 H247634 4.650 3.771 9.592 -0.0222 1.1257 -1.0799 30354TIP3 OH247635 8.603 6.815 1.322 -0.4785 -0.6702 -0.0477 30354TIP3 H147636 8.586 6.824 1.415 0.8889 -2.4297 0.4287 30354TIP3 H247637 8.683 6.866 1.308 -0.6495 -0.4567 -0.2585 30355TIP3 OH247638 4.361 5.756 9.620 -0.4220 -0.1000 -0.4575 30355TIP3 H147639 4.399 5.684 9.570 -0.2555 0.5732 -1.3197 30355TIP3 H247640 4.286 5.785 9.567 -0.1476 0.7236 -0.4085 30356TIP3 OH247641 5.352 2.280 5.329 -0.5248 0.0541 -0.1316 30356TIP3 H147642 5.372 2.222 5.403 1.1630 -1.2212 -1.5174 30356TIP3 H247643 5.288 2.231 5.277 -0.1477 0.0356 -0.5814 30357TIP3 OH247644 2.527 7.572 12.258 -0.0078 -0.1715 -0.5469 30357TIP3 H147645 2.525 7.497 12.318 1.0652 0.3594 0.1861 30357TIP3 H247646 2.470 7.637 12.299 1.2463 0.4469 0.2966 30358TIP3 OH247647 0.280 5.750 1.233 0.1713 0.1519 -0.1226 30358TIP3 H147648 0.241 5.837 1.221 2.2725 1.0619 -1.0039 30358TIP3 H247649 0.262 5.705 1.150 1.5508 0.8611 -0.8546 30359TIP3 OH247650 8.094 1.181 12.361 -0.4503 0.1480 0.5235 30359TIP3 H147651 8.020 1.164 12.301 0.4198 -2.9372 0.1537 30359TIP3 H247652 8.158 1.114 12.339 0.5418 -0.2034 3.9471 30360TIP3 OH247653 3.122 7.757 9.530 0.5543 -0.5182 -0.4717 30360TIP3 H147654 3.070 7.678 9.547 -0.2470 -0.1329 -1.1142 30360TIP3 H247655 3.070 7.808 9.469 0.9148 0.6815 0.1947 30361TIP3 OH247656 4.119 8.467 9.009 -0.1579 -0.0463 0.3783 30361TIP3 H147657 4.118 8.561 9.030 -1.6879 -0.0441 0.4043 30361TIP3 H247658 4.151 8.425 9.089 -2.5442 0.2386 1.5717 30362TIP3 OH247659 4.608 4.249 2.363 0.1589 -0.0775 -0.3772 30362TIP3 H147660 4.558 4.247 2.281 1.0509 -0.5314 -0.9417 30362TIP3 H247661 4.664 4.170 2.358 0.5181 0.1133 0.4759 30363TIP3 OH247662 6.845 11.656 13.084 0.7659 0.1385 0.0711 30363TIP3 H147663 6.939 11.658 13.063 1.2281 -1.1463 1.8253 30363TIP3 H247664 6.840 11.609 13.167 -1.5771 -1.3128 -0.7875 30364TIP3 OH247665 3.366 3.722 3.255 -0.4294 0.1691 0.5257 30364TIP3 H147666 3.349 3.641 3.207 -1.2878 0.7994 -0.2726 30364TIP3 H247667 3.292 3.778 3.233 0.4136 1.3607 0.6623 30365TIP3 OH247668 5.271 11.800 1.786 -0.1710 -0.9404 0.6303 30365TIP3 H147669 5.247 11.708 1.788 -1.5344 -0.6361 -0.2778 30365TIP3 H247670 5.279 11.820 1.693 1.5069 -0.4624 0.8437 30366TIP3 OH247671 2.443 10.455 12.156 -0.2836 0.1293 0.1547 30366TIP3 H147672 2.505 10.390 12.187 -0.9751 -0.5535 0.1497 30366TIP3 H247673 2.361 10.433 12.202 -1.2672 -0.7243 -1.8835 30367TIP3 OH247674 11.386 2.789 0.116 0.4369 -0.5386 0.1100 30367TIP3 H147675 11.392 2.876 0.078 -0.2623 -0.0864 0.9799 30367TIP3 H247676 11.373 2.805 0.210 0.6130 -1.5815 0.3235 30368TIP3 OH247677 10.404 6.634 11.878 0.5626 -0.0694 -0.1604 30368TIP3 H147678 10.374 6.668 11.963 1.2068 1.5458 -0.5326 30368TIP3 H247679 10.494 6.606 11.894 -0.2776 -2.7705 0.4013 30369TIP3 OH247680 6.264 3.303 11.170 -0.1846 0.4642 -0.5290 30369TIP3 H147681 6.356 3.312 11.148 -0.3002 -1.4793 -2.1708 30369TIP3 H247682 6.244 3.379 11.225 2.0065 1.7064 -1.3431 30370TIP3 OH247683 7.150 5.519 1.348 -0.0913 0.1817 -0.0752 30370TIP3 H147684 7.194 5.592 1.303 0.1774 -0.3717 -0.7307 30370TIP3 H247685 7.111 5.559 1.426 -1.7523 1.4644 -1.4750 30371TIP3 OH247686 10.387 7.868 12.302 0.9621 0.2835 -0.6206 30371TIP3 H147687 10.307 7.919 12.312 1.1805 0.7489 -1.2073 30371TIP3 H247688 10.391 7.845 12.210 2.1011 1.3000 -0.8600 30372TIP3 OH247689 2.159 5.523 0.658 0.1092 -0.3041 0.1133 30372TIP3 H147690 2.227 5.548 0.720 -0.0274 0.8537 -0.1887 30372TIP3 H247691 2.148 5.429 0.671 1.9055 -0.5550 0.0201 30373TIP3 OH247692 1.506 8.736 11.131 0.2335 0.5406 0.0754 30373TIP3 H147693 1.466 8.693 11.207 -1.3867 1.9134 0.0559 30373TIP3 H247694 1.459 8.701 11.056 -0.6809 1.7796 0.0167 30374TIP3 OH247695 5.990 6.693 11.855 0.0814 0.3859 -0.1332 30374TIP3 H147696 6.011 6.730 11.941 0.2517 0.0950 -0.0506 30374TIP3 H247697 5.895 6.682 11.856 0.1034 0.2152 0.0840 30375TIP3 OH247698 7.850 1.740 10.308 -0.2582 -0.1821 -0.3089 30375TIP3 H147699 7.861 1.714 10.399 -1.0252 -2.8352 -0.8746 30375TIP3 H247700 7.780 1.682 10.275 0.6638 0.0061 -2.8038 30376TIP3 OH247701 6.353 8.421 0.613 -0.2930 -0.0226 -0.2102 30376TIP3 H147702 6.332 8.335 0.577 -0.3452 -0.1962 0.2364 30376TIP3 H247703 6.403 8.464 0.544 4.3309 -2.2446 1.3881 30377TIP3 OH247704 3.843 3.567 10.128 0.3773 -0.2631 0.4333 30377TIP3 H147705 3.763 3.604 10.092 -1.4409 -3.6225 0.6342 30377TIP3 H247706 3.914 3.611 10.080 -1.7197 -0.2682 -2.9745 30378TIP3 OH247707 6.544 8.357 1.688 0.1145 0.9037 -0.0560 30378TIP3 H147708 6.549 8.273 1.733 3.5066 -0.3003 -2.1905 30378TIP3 H247709 6.498 8.338 1.606 1.2821 0.8988 -0.7522 30379TIP3 OH247710 1.210 11.225 4.371 0.7086 1.0297 0.0014 30379TIP3 H147711 1.171 11.254 4.454 -0.6984 1.0239 -0.6301 30379TIP3 H247712 1.299 11.199 4.395 -0.2359 -0.8137 1.9157 30380TIP3 OH247713 5.936 4.100 12.212 -1.0934 0.4222 0.1785 30380TIP3 H147714 5.939 4.048 12.132 -0.3054 -0.7881 0.9608 30380TIP3 H247715 5.881 4.175 12.190 -3.3526 -1.3562 -0.6534 30381TIP3 OH247716 0.044 11.425 12.244 -0.5547 0.1543 -0.3618 30381TIP3 H147717 0.042 11.462 12.333 0.2811 -2.3795 0.8008 30381TIP3 H247718 0.052 11.502 12.187 3.3065 1.8107 1.9628 30382TIP3 OH247719 3.031 5.336 2.759 0.1238 0.3266 0.2108 30382TIP3 H147720 3.065 5.322 2.671 -2.2435 -0.3054 -0.7006 30382TIP3 H247721 3.069 5.420 2.787 1.8896 -0.0657 -0.8754 30383TIP3 OH247722 2.690 7.566 0.471 -0.0700 -0.2373 0.2651 30383TIP3 H147723 2.715 7.517 0.550 -0.0970 -0.1416 0.3326 30383TIP3 H247724 2.594 7.568 0.473 -0.0550 0.3378 0.5787 30384TIP3 OH247725 3.648 9.985 11.155 -0.0567 -0.2412 -0.8895 30384TIP3 H147726 3.693 10.013 11.234 -1.9044 0.9461 -0.1893 30384TIP3 H247727 3.662 9.890 11.152 0.6545 -0.2047 0.4535 30385TIP3 OH247728 7.436 8.852 4.111 0.7328 -0.4362 0.3137 30385TIP3 H147729 7.515 8.896 4.080 0.1668 1.5984 1.5758 30385TIP3 H247730 7.369 8.874 4.046 0.9714 -1.4236 -0.2861 30386TIP3 OH247731 1.551 7.309 12.407 0.1242 -0.0718 0.1358 30386TIP3 H147732 1.587 7.369 12.343 -2.8585 -0.5004 -2.1563 30386TIP3 H247733 1.501 7.364 12.466 1.9919 0.1959 1.5743 30387TIP3 OH247734 0.117 11.733 10.963 0.4043 -0.2007 0.3786 30387TIP3 H147735 0.192 11.724 11.022 -0.0442 1.8801 1.3616 30387TIP3 H247736 0.152 11.717 10.876 1.5923 -1.0195 0.9898 30388TIP3 OH247737 2.238 3.813 10.236 0.2629 0.2640 -0.4779 30388TIP3 H147738 2.331 3.839 10.235 1.0492 -2.2944 0.3479 30388TIP3 H247739 2.233 3.742 10.300 -2.5612 1.2040 0.4932 30389TIP3 OH247740 4.120 8.088 0.531 0.0731 0.5553 -0.4117 30389TIP3 H147741 4.176 8.123 0.461 -0.3037 0.5227 -0.7375 30389TIP3 H247742 4.178 8.031 0.582 0.4225 0.7993 -0.5298 30390TIP3 OH247743 3.817 11.730 11.012 -0.1336 0.5638 0.3305 30390TIP3 H147744 3.870 11.652 10.998 -1.2018 -0.4355 1.5270 30390TIP3 H247745 3.764 11.738 10.933 0.4504 0.4552 -0.0732 30391TIP3 OH247746 9.739 9.747 9.644 -0.5052 -0.2870 0.3266 30391TIP3 H147747 9.679 9.673 9.654 -1.7856 0.5918 -0.5840 30391TIP3 H247748 9.747 9.784 9.733 0.5160 -1.7492 0.8772 30392TIP3 OH247749 4.553 0.388 11.131 0.1174 0.0369 0.4321 30392TIP3 H147750 4.457 0.387 11.127 0.0793 0.7879 0.8768 30392TIP3 H247751 4.581 0.325 11.065 -0.5921 2.9796 -2.9442 30393TIP3 OH247752 6.565 4.189 10.483 -0.3480 0.3950 -0.0477 30393TIP3 H147753 6.583 4.236 10.564 -1.1399 1.1019 -0.2602 30393TIP3 H247754 6.651 4.180 10.441 -0.0286 0.6455 0.5386 30394TIP3 OH247755 7.302 2.182 11.471 0.1832 -0.0985 -0.5328 30394TIP3 H147756 7.354 2.118 11.422 -0.5500 -1.2224 0.1050 30394TIP3 H247757 7.300 2.259 11.415 1.4685 -0.4670 -1.1292 30395TIP3 OH247758 10.911 1.345 10.672 -0.0252 0.0134 -0.0580 30395TIP3 H147759 10.979 1.282 10.697 1.3121 1.5907 0.4993 30395TIP3 H247760 10.922 1.418 10.734 -1.6737 0.6971 -0.5169 30396TIP3 OH247761 7.490 6.626 9.091 0.4727 0.1252 -0.5430 30396TIP3 H147762 7.423 6.660 9.152 0.7818 -0.3270 0.0582 30396TIP3 H247763 7.572 6.663 9.124 0.6995 -0.4908 -0.4039 30397TIP3 OH247764 11.234 0.822 8.167 0.2739 0.0274 1.3892 30397TIP3 H147765 11.225 0.917 8.177 -1.1849 0.2090 -0.9366 30397TIP3 H247766 11.155 0.786 8.208 -0.5984 0.0586 -0.2087 30398TIP3 OH247767 6.158 2.570 0.752 0.1710 0.1416 0.7167 30398TIP3 H147768 6.096 2.499 0.767 1.9813 -1.6829 -0.0515 30398TIP3 H247769 6.130 2.608 0.668 0.4853 -1.1354 0.0131 30399TIP3 OH247770 3.137 7.950 4.834 0.0106 0.0016 0.0360 30399TIP3 H147771 3.180 8.007 4.771 -0.1190 0.5518 0.4435 30399TIP3 H247772 3.207 7.919 4.890 -0.0958 0.7973 0.6213 30400TIP3 OH247773 2.365 10.051 12.872 0.1417 0.5712 0.4996 30400TIP3 H147774 2.377 10.011 12.786 0.5416 1.8650 -0.0782 30400TIP3 H247775 2.429 10.006 12.928 -0.6132 -0.7732 0.3158 30401TIP3 OH247776 4.679 0.665 12.843 -0.0355 -0.0969 0.1413 30401TIP3 H147777 4.586 0.658 12.823 0.2600 0.1565 -1.4688 30401TIP3 H247778 4.699 0.758 12.833 0.4986 -0.2327 -0.1061 30402TIP3 OH247779 4.232 8.414 11.653 0.3376 -0.4827 -0.3915 30402TIP3 H147780 4.193 8.386 11.736 0.9327 -0.9695 -0.2727 30402TIP3 H247781 4.175 8.376 11.585 0.6175 -1.2156 -0.2224 30403TIP3 OH247782 7.604 4.535 3.925 0.3825 -0.2002 0.3102 30403TIP3 H147783 7.518 4.544 3.967 0.2387 -0.3730 0.0565 30403TIP3 H247784 7.593 4.576 3.839 0.1580 -1.3809 -0.2503 30404TIP3 OH247785 4.276 7.715 0.334 0.4471 -0.1859 0.2031 30404TIP3 H147786 4.340 7.769 0.380 0.0602 -2.0148 3.1199 30404TIP3 H247787 4.303 7.719 0.242 3.6804 0.5519 1.0579 30405TIP3 OH247788 9.516 6.964 9.194 0.1395 -0.6355 0.8777 30405TIP3 H147789 9.599 6.917 9.191 0.3939 -0.3296 2.3108 30405TIP3 H247790 9.500 6.979 9.288 -0.5051 1.0759 0.5418 30406TIP3 OH247791 10.701 1.672 1.635 0.2716 -0.0632 -0.3421 30406TIP3 H147792 10.796 1.666 1.650 0.1452 0.6637 0.8905 30406TIP3 H247793 10.676 1.757 1.671 -1.0421 -0.7572 0.4722 30407TIP3 OH247794 0.120 6.406 2.004 -0.1543 -0.3137 0.1641 30407TIP3 H147795 0.131 6.329 1.948 0.7630 -0.1829 0.1465 30407TIP3 H247796 0.164 6.383 2.086 -0.7927 -0.2015 0.5447 30408TIP3 OH247797 3.297 5.017 11.717 0.1710 -0.2733 -0.1384 30408TIP3 H147798 3.275 5.034 11.809 1.6708 0.1573 0.1818 30408TIP3 H247799 3.217 5.037 11.669 -0.4004 0.3019 0.9965 30409TIP3 OH247800 2.664 11.668 12.709 -0.5936 -0.4868 0.5525 30409TIP3 H147801 2.596 11.725 12.744 0.4046 0.4878 0.9853 30409TIP3 H247802 2.717 11.643 12.786 0.1171 -0.4076 0.1039 30410TIP3 OH247803 4.121 4.000 10.710 0.1460 0.2030 -0.0062 30410TIP3 H147804 4.146 4.005 10.802 0.6381 0.5899 -0.1555 30410TIP3 H247805 4.088 3.911 10.699 -1.1217 0.5401 0.8328 30411TIP3 OH247806 1.750 1.012 1.026 0.3155 0.0802 -0.2078 30411TIP3 H147807 1.687 0.992 0.957 -1.1916 1.5783 0.6458 30411TIP3 H247808 1.770 1.104 1.015 0.3202 0.2657 1.1074 30412TIP3 OH247809 5.131 7.232 10.535 0.0322 0.1420 0.2459 30412TIP3 H147810 5.085 7.301 10.487 0.1282 -0.0226 -0.0804 30412TIP3 H247811 5.063 7.192 10.589 0.0085 0.5978 0.5597 30413TIP3 OH247812 9.459 6.547 13.054 -0.0393 0.1739 0.0003 30413TIP3 H147813 9.481 6.461 13.019 -1.5870 -0.7685 1.1652 30413TIP3 H247814 9.383 6.574 13.003 -0.1467 0.3818 0.2660 30414TIP3 OH247815 9.161 1.953 12.395 -0.0272 -0.0271 -0.5914 30414TIP3 H147816 9.097 2.023 12.389 0.4970 0.4904 -0.2449 30414TIP3 H247817 9.114 1.880 12.435 0.0260 0.9026 1.2797 30415TIP3 OH247818 0.920 6.351 2.517 -0.6161 -0.4856 -0.2610 30415TIP3 H147819 1.009 6.376 2.542 -0.7083 1.6714 -1.7665 30415TIP3 H247820 0.863 6.401 2.575 -0.8158 0.3857 -1.1799 30416TIP3 OH247821 8.413 10.769 11.488 0.2513 -0.1102 -0.7643 30416TIP3 H147822 8.325 10.738 11.464 0.5944 0.6934 -3.4053 30416TIP3 H247823 8.410 10.863 11.474 0.5850 0.5204 2.5925 30417TIP3 OH247824 4.524 2.304 8.305 -0.0858 0.4582 -0.1315 30417TIP3 H147825 4.570 2.247 8.367 1.6698 -0.2090 -1.9398 30417TIP3 H247826 4.571 2.387 8.310 0.0582 0.4031 -0.5599 30418TIP3 OH247827 0.378 5.559 1.422 0.6281 0.8464 -0.1526 30418TIP3 H147828 0.316 5.607 1.367 -2.2043 -1.2762 0.9368 30418TIP3 H247829 0.408 5.623 1.487 -3.0621 1.3205 1.3107 30419TIP3 OH247830 0.292 3.225 0.357 -0.0815 -0.1981 0.2919 30419TIP3 H147831 0.274 3.149 0.413 0.6653 -0.4261 0.2351 30419TIP3 H247832 0.287 3.190 0.268 -2.2804 0.3787 0.1345 30420TIP3 OH247833 11.571 5.536 1.356 0.1039 0.4710 0.9334 30420TIP3 H147834 11.606 5.615 1.314 0.0030 -0.2906 -0.6649 30420TIP3 H247835 11.639 5.509 1.417 0.5665 1.2544 0.7820 30421TIP3 OH247836 11.378 6.632 9.427 0.0533 0.0338 -0.1918 30421TIP3 H147837 11.444 6.676 9.373 -0.1610 0.5648 -0.0310 30421TIP3 H247838 11.323 6.703 9.459 -0.2776 -0.3559 0.1074 30422TIP3 OH247839 2.266 1.152 8.140 0.7005 0.3817 -0.3633 30422TIP3 H147840 2.233 1.216 8.077 -0.0171 0.8967 0.5023 30422TIP3 H247841 2.248 1.192 8.226 1.8929 -0.1731 0.1666 30423TIP3 OH247842 10.361 9.759 0.175 0.5876 -0.1602 0.4561 30423TIP3 H147843 10.421 9.792 0.243 -1.1550 -2.2571 3.2439 30423TIP3 H247844 10.370 9.664 0.180 -1.0089 -0.4261 -0.9469 30424TIP3 OH247845 4.274 6.699 12.620 0.0344 -0.5752 -0.2275 30424TIP3 H147846 4.360 6.736 12.602 -0.1970 0.7337 1.0972 30424TIP3 H247847 4.291 6.626 12.679 0.2337 0.1373 0.6342 30425TIP3 OH247848 5.237 11.603 10.035 0.0171 -0.3190 0.0832 30425TIP3 H147849 5.206 11.519 10.069 -0.7206 -0.3913 -0.7445 30425TIP3 H247850 5.319 11.583 9.990 -0.8777 -0.8746 -1.3700 30426TIP3 OH247851 6.283 4.259 12.463 0.0722 0.1919 0.0270 30426TIP3 H147852 6.299 4.229 12.373 0.1240 0.5498 -0.0820 30426TIP3 H247853 6.195 4.296 12.460 -0.7477 -1.5838 0.5740 30427TIP3 OH247854 11.190 5.446 2.498 0.1407 -0.2398 0.1708 30427TIP3 H147855 11.138 5.466 2.421 0.1323 2.2173 0.7168 30427TIP3 H247856 11.232 5.530 2.521 0.1271 -0.8643 2.8117 30428TIP3 OH247857 11.398 9.579 3.780 0.1386 -0.5910 -0.1222 30428TIP3 H147858 11.472 9.521 3.797 1.5578 0.7057 -1.5232 30428TIP3 H247859 11.414 9.613 3.692 -2.0470 -0.1123 -0.3965 30429TIP3 OH247860 10.477 3.191 1.458 -0.0905 -0.4259 -0.2179 30429TIP3 H147861 10.496 3.193 1.364 -1.9517 -0.6219 -0.6518 30429TIP3 H247862 10.462 3.098 1.477 0.4137 -0.4020 0.3135 30430TIP3 OH247863 1.955 3.178 4.570 -0.9131 -0.5411 -0.1384 30430TIP3 H147864 1.865 3.145 4.569 -0.7373 -1.1755 -2.6846 30430TIP3 H247865 2.005 3.113 4.521 0.6981 0.4492 0.1093 30431TIP3 OH247866 7.102 5.167 9.348 0.6939 -0.7256 0.2371 30431TIP3 H147867 7.029 5.118 9.311 1.2141 -0.1135 -1.7189 30431TIP3 H247868 7.109 5.135 9.439 -2.2111 -0.5117 0.6223 30432TIP3 OH247869 10.718 1.866 10.909 0.4999 -0.1498 0.4681 30432TIP3 H147870 10.797 1.815 10.894 0.7473 -0.7194 3.1967 30432TIP3 H247871 10.648 1.813 10.872 1.1792 -0.4957 -0.3608 30433TIP3 OH247872 7.596 8.749 4.362 0.0285 -0.2687 0.1602 30433TIP3 H147873 7.596 8.676 4.300 -1.0852 -1.3607 1.3697 30433TIP3 H247874 7.672 8.802 4.336 2.2857 -3.0232 0.5190 30434TIP3 OH247875 3.291 1.085 1.323 0.0006 -0.1505 -0.7321 30434TIP3 H147876 3.335 1.008 1.289 0.7926 0.3205 -0.8120 30434TIP3 H247877 3.215 1.097 1.265 0.8213 0.1140 -1.7831 30435TIP3 OH247878 8.446 9.677 0.318 -0.2231 -0.2385 -0.0171 30435TIP3 H147879 8.532 9.673 0.359 -1.0232 -1.8245 1.5997 30435TIP3 H247880 8.458 9.738 0.245 2.1677 -0.1531 0.3605 30436TIP3 OH247881 6.271 1.865 3.345 -0.0423 0.3884 -0.2115 30436TIP3 H147882 6.354 1.820 3.330 -0.3031 -0.3793 0.5656 30436TIP3 H247883 6.267 1.931 3.276 1.1202 0.3089 -0.3770 30437TIP3 OH247884 0.230 3.878 10.016 0.0382 -0.0400 -0.1125 30437TIP3 H147885 0.162 3.853 10.079 0.0534 3.7349 1.7162 30437TIP3 H247886 0.183 3.927 9.949 0.5860 -0.1037 -0.5493 30438TIP3 OH247887 4.019 10.066 10.401 -0.1704 -0.4872 0.4862 30438TIP3 H147888 4.068 10.104 10.473 0.5084 -2.4285 1.1167 30438TIP3 H247889 3.949 10.016 10.443 -1.3581 0.4546 -0.3218 30439TIP3 OH247890 4.546 10.079 13.190 -0.4545 -0.0821 -0.2342 30439TIP3 H147891 4.551 10.075 13.094 -2.4695 0.3437 -0.3978 30439TIP3 H247892 4.463 10.037 13.212 -0.2437 0.2421 1.3039 30440TIP3 OH247893 8.597 2.907 11.712 -0.2286 0.8046 0.1567 30440TIP3 H147894 8.534 2.853 11.665 -0.3672 -0.3738 1.5984 30440TIP3 H247895 8.543 2.964 11.767 -0.1258 3.2909 -2.1262 30441TIP3 OH247896 5.349 3.069 0.087 0.1735 -0.8288 0.0438 30441TIP3 H147897 5.263 3.111 0.091 0.9959 1.0404 -0.8986 30441TIP3 H247898 5.359 3.028 0.173 -1.0935 0.1025 0.6655 30442TIP3 OH247899 10.499 9.719 11.831 -0.1636 -0.0906 -0.2705 30442TIP3 H147900 10.593 9.724 11.815 0.1333 0.5575 1.4950 30442TIP3 H247901 10.471 9.810 11.836 -0.5618 -0.2650 0.9123 30443TIP3 OH247902 10.946 3.892 12.027 0.2304 -0.2533 -0.1743 30443TIP3 H147903 10.968 3.957 11.960 0.7793 0.5929 0.7893 30443TIP3 H247904 10.974 3.809 11.989 0.8078 0.2455 -0.8806 30444TIP3 OH247905 9.387 2.168 9.754 0.6394 0.9683 -0.0959 30444TIP3 H147906 9.416 2.110 9.825 -1.3842 0.5634 0.4542 30444TIP3 H247907 9.317 2.120 9.710 0.1294 2.2656 -0.7682 30445TIP3 OH247908 1.033 11.783 2.969 -0.2612 -0.0213 -0.4189 30445TIP3 H147909 1.027 11.726 2.892 -0.0393 -0.6695 0.0394 30445TIP3 H247910 1.111 11.836 2.954 0.9085 -1.4858 0.2408 30446TIP3 OH247911 2.334 6.135 2.059 0.6042 -0.0218 0.1720 30446TIP3 H147912 2.420 6.158 2.026 1.1131 -0.2213 1.3033 30446TIP3 H247913 2.281 6.119 1.981 1.5950 0.0863 -0.5320 30447TIP3 OH247914 1.839 5.258 1.156 -0.1555 0.4219 -0.4903 30447TIP3 H147915 1.876 5.339 1.190 -1.4840 1.1360 -0.6768 30447TIP3 H247916 1.878 5.248 1.069 0.9299 0.1903 -0.0022 30448TIP3 OH247917 9.843 2.709 0.625 -0.1209 0.3898 0.4125 30448TIP3 H147918 9.856 2.740 0.536 -3.5799 0.3563 -0.2359 30448TIP3 H247919 9.854 2.614 0.619 1.3617 0.5388 0.4401 30449TIP3 OH247920 4.446 1.309 1.095 0.2593 -0.3019 -0.1557 30449TIP3 H147921 4.367 1.256 1.103 0.0748 0.1170 1.0316 30449TIP3 H247922 4.435 1.358 1.014 -2.1289 2.0202 1.4412 30450TIP3 OH247923 1.163 3.632 1.155 0.0212 0.0285 -0.1986 30450TIP3 H147924 1.190 3.548 1.117 0.6084 -0.1643 0.6206 30450TIP3 H247925 1.093 3.610 1.215 -1.9769 0.5125 -2.2049 30451TIP3 OH247926 11.601 11.811 11.509 0.5731 0.0476 0.3004 30451TIP3 H147927 11.516 11.820 11.552 1.0508 0.1043 1.2530 30451TIP3 H247928 11.601 11.723 11.471 -0.0794 0.2153 -0.1058 30452TIP3 OH247929 10.364 9.435 10.578 0.1039 -0.2071 -0.1903 30452TIP3 H147930 10.310 9.501 10.621 -1.2551 0.0639 -2.2283 30452TIP3 H247931 10.306 9.360 10.566 0.2628 -0.0662 -2.0460 30453TIP3 OH247932 4.981 8.447 4.895 -0.3617 -0.3803 -0.2478 30453TIP3 H147933 5.068 8.463 4.932 -1.4387 1.8129 1.5335 30453TIP3 H247934 4.944 8.534 4.882 -3.0060 -1.2452 0.8356 30454TIP3 OH247935 0.649 10.196 3.277 0.1015 0.4293 -0.2977 30454TIP3 H147936 0.718 10.135 3.304 0.1243 0.3838 -0.4551 30454TIP3 H247937 0.655 10.197 3.181 -0.9391 -0.5407 -0.3946 30455TIP3 OH247938 8.924 5.458 11.409 -0.2410 -0.7095 0.7228 30455TIP3 H147939 8.922 5.548 11.375 1.2900 -0.1809 1.9044 30455TIP3 H247940 8.844 5.418 11.375 -1.1691 1.2171 0.4682 30456TIP3 OH247941 10.748 10.737 10.403 -0.2252 -0.0828 -0.0761 30456TIP3 H147942 10.750 10.687 10.485 2.0090 0.7257 0.4216 30456TIP3 H247943 10.703 10.679 10.342 -0.2007 -1.5449 1.2139 30457TIP3 OH247944 7.211 10.769 11.623 0.3041 0.0960 0.4375 30457TIP3 H147945 7.235 10.713 11.549 -0.4221 -0.8216 0.8680 30457TIP3 H247946 7.245 10.723 11.700 2.3805 1.7855 0.6089 30458TIP3 OH247947 6.193 2.127 2.814 0.1927 -0.7391 -0.2208 30458TIP3 H147948 6.129 2.071 2.859 -0.2510 -0.0513 0.0135 30458TIP3 H247949 6.169 2.216 2.839 2.4354 -0.5261 1.4954 30459TIP3 OH247950 1.483 10.281 13.142 1.6152 0.2725 0.3591 30459TIP3 H147951 1.442 10.367 13.150 1.2226 -0.0627 2.3457 30459TIP3 H247952 1.421 10.220 13.182 2.6410 -0.7049 0.5336 30460TIP3 OH247953 4.110 10.992 9.535 -0.3917 0.5533 0.3607 30460TIP3 H147954 4.023 11.007 9.573 0.5449 1.5652 2.2971 30460TIP3 H247955 4.109 10.900 9.507 -2.1823 0.6493 0.0273 30461TIP3 OH247956 6.681 10.997 1.861 0.5883 0.1772 0.1940 30461TIP3 H147957 6.742 10.977 1.932 0.6876 0.4789 0.1943 30461TIP3 H247958 6.684 10.921 1.804 -0.5107 -0.6794 1.2252 30462TIP3 OH247959 11.641 7.644 2.869 -0.1511 0.6072 0.3684 30462TIP3 H147960 11.580 7.572 2.850 -1.2544 1.5421 0.2421 30462TIP3 H247961 11.641 7.696 2.789 -0.6387 1.6322 1.0147 30463TIP3 OH247962 7.004 3.281 8.910 -0.5598 -0.1032 0.2468 30463TIP3 H147963 6.943 3.291 8.837 2.8575 -1.2869 -3.0900 30463TIP3 H247964 6.985 3.195 8.947 -1.1476 -0.2665 -0.4224 30464TIP3 OH247965 0.537 9.496 8.555 -0.6424 -0.8458 -0.6673 30464TIP3 H147966 0.472 9.427 8.571 -0.8028 -0.4925 0.3143 30464TIP3 H247967 0.519 9.526 8.466 -1.2876 -1.3253 -0.7082 30465TIP3 OH247968 10.516 10.198 12.356 -0.5557 -0.1669 -0.2859 30465TIP3 H147969 10.548 10.237 12.437 -0.2971 -1.4611 0.2603 30465TIP3 H247970 10.512 10.271 12.294 2.7047 0.2726 -0.1866 30466TIP3 OH247971 5.727 11.238 2.027 0.1485 -0.0652 -0.6268 30466TIP3 H147972 5.760 11.262 2.114 -0.7044 -1.6252 0.1632 30466TIP3 H247973 5.696 11.320 1.990 -2.0678 0.2776 1.6946 30467TIP3 OH247974 1.763 4.405 2.804 -0.0323 0.0900 -0.0143 30467TIP3 H147975 1.699 4.362 2.861 -0.5788 0.7284 -0.1418 30467TIP3 H247976 1.727 4.395 2.716 0.3683 -0.1104 -0.1588 30468TIP3 OH247977 11.301 3.110 11.042 0.3748 -0.4508 -0.3539 30468TIP3 H147978 11.269 3.108 10.952 -0.9452 -0.4858 0.0970 30468TIP3 H247979 11.243 3.171 11.087 1.3039 -0.0764 0.3836 30469TIP3 OH247980 7.394 8.830 1.169 0.2394 -0.5005 0.5241 30469TIP3 H147981 7.428 8.879 1.093 0.7235 0.2784 1.2203 30469TIP3 H247982 7.406 8.890 1.242 0.2794 -1.4567 1.3094 30470TIP3 OH247983 6.273 0.252 10.400 0.0973 0.3046 0.3818 30470TIP3 H147984 6.355 0.296 10.376 -0.7632 1.2015 -1.0537 30470TIP3 H247985 6.205 0.304 10.358 -0.9412 -2.9572 -2.4153 30471TIP3 OH247986 10.194 5.274 8.573 -0.1449 0.2289 0.4684 30471TIP3 H147987 10.167 5.257 8.663 -2.0572 1.0064 0.0823 30471TIP3 H247988 10.217 5.188 8.538 -1.6987 -0.4449 1.0138 30472TIP3 OH247989 11.439 2.331 2.286 0.2000 0.0563 -0.6237 30472TIP3 H147990 11.504 2.371 2.344 -2.1959 1.6714 1.1388 30472TIP3 H247991 11.415 2.400 2.226 0.7204 -0.8150 -1.8719 30473TIP3 OH247992 1.906 5.533 11.652 0.3425 0.0709 -0.3354 30473TIP3 H147993 1.948 5.496 11.730 -1.2353 -1.9111 -0.3606 30473TIP3 H247994 1.842 5.467 11.625 -1.8389 2.3396 -1.1072 30474TIP3 OH247995 4.667 10.343 3.847 0.0197 0.2991 0.3908 30474TIP3 H147996 4.645 10.335 3.754 -2.0889 0.5276 0.8107 30474TIP3 H247997 4.603 10.405 3.882 1.1148 0.6558 1.9079 30475TIP3 OH247998 8.909 5.838 12.541 0.2456 -0.1592 -0.2347 30475TIP3 H147999 8.869 5.902 12.482 -0.2579 0.5554 0.8627 30475TIP3 H248000 8.839 5.813 12.601 0.3957 -1.8478 -0.7061 30476TIP3 OH248001 0.726 5.648 2.763 0.2195 -0.6371 0.8309 30476TIP3 H148002 0.816 5.650 2.796 0.3526 -0.9530 0.4885 30476TIP3 H248003 0.734 5.620 2.672 -0.4329 -3.6562 1.5789 30477TIP3 OH248004 6.473 4.031 3.928 -0.2833 -0.2350 -0.0718 30477TIP3 H148005 6.553 4.004 3.884 0.0900 -0.3218 0.6541 30477TIP3 H248006 6.442 4.107 3.877 0.4483 0.0238 -0.1374 30478TIP3 OH248007 5.536 8.652 9.247 0.8312 0.9914 0.0136 30478TIP3 H148008 5.531 8.558 9.260 -0.1862 0.9570 -0.5768 30478TIP3 H248009 5.588 8.663 9.167 -0.0540 0.8808 -0.5830 30479TIP3 OH248010 9.017 10.484 0.371 0.2862 0.3825 -0.1045 30479TIP3 H148011 9.018 10.399 0.416 0.8154 -0.4572 -1.6137 30479TIP3 H248012 9.079 10.473 0.298 0.3900 2.0884 -0.3111 30480TIP3 OH248013 1.164 10.157 12.801 0.0089 -0.1254 -0.1244 30480TIP3 H148014 1.259 10.162 12.790 0.1084 -0.1045 0.6940 30480TIP3 H248015 1.146 10.064 12.813 -0.0397 -0.0994 0.0076 30481TIP3 OH248016 3.623 10.471 2.365 0.2532 0.1966 0.6907 30481TIP3 H148017 3.550 10.443 2.420 -0.5231 0.7452 -0.0493 30481TIP3 H248018 3.701 10.446 2.416 -0.3939 -1.8410 0.7786 30482TIP3 OH248019 6.651 0.575 9.617 -0.0456 0.0981 -0.3370 30482TIP3 H148020 6.618 0.595 9.704 1.3968 0.8150 0.0868 30482TIP3 H248021 6.628 0.651 9.564 2.3042 1.4293 0.3895 30483TIP3 OH248022 3.224 4.677 10.355 -0.0402 0.4560 0.2740 30483TIP3 H148023 3.185 4.599 10.315 0.4039 0.7740 -0.7946 30483TIP3 H248024 3.303 4.694 10.304 0.4549 0.9698 1.1899 30484TIP3 OH248025 0.333 4.535 10.038 -0.1612 -0.3946 -0.3458 30484TIP3 H148026 0.341 4.588 9.960 -0.2509 0.3934 0.1743 30484TIP3 H248027 0.352 4.446 10.009 0.8866 0.0492 -1.0367 30485TIP3 OH248028 11.454 3.565 12.099 0.2526 0.0836 0.0006 30485TIP3 H148029 11.424 3.559 12.190 -2.0775 0.2582 -0.6706 30485TIP3 H248030 11.376 3.594 12.051 0.9233 -1.6060 -2.2817 30486TIP3 OH248031 6.798 3.496 9.957 -0.3264 -0.2145 -0.1216 30486TIP3 H148032 6.793 3.572 10.015 2.9751 1.6343 -1.9134 30486TIP3 H248033 6.879 3.510 9.907 -1.4103 -3.1603 -3.0613 30487TIP3 OH248034 7.258 6.529 11.625 -0.0722 0.1569 -0.7531 30487TIP3 H148035 7.274 6.593 11.695 -0.4413 -0.9859 0.4257 30487TIP3 H248036 7.170 6.550 11.594 -0.4881 -0.1993 0.1328 30488TIP3 OH248037 10.853 11.763 8.866 0.8250 -0.3860 -0.9042 30488TIP3 H148038 10.818 11.741 8.780 0.7429 -0.1316 -0.9367 30488TIP3 H248039 10.948 11.757 8.856 0.8040 -0.7343 -0.9091 30489TIP3 OH248040 5.244 4.641 2.164 0.4024 -0.3618 0.0171 30489TIP3 H148041 5.209 4.593 2.239 0.1077 0.2860 0.3047 30489TIP3 H248042 5.336 4.657 2.186 0.2927 -0.0883 0.2938 30490TIP3 OH248043 7.787 3.387 9.392 0.4327 0.5823 0.1867 30490TIP3 H148044 7.806 3.399 9.485 -3.3223 0.1835 1.1756 30490TIP3 H248045 7.797 3.293 9.377 -0.7827 0.3493 0.7298 30491TIP3 OH248046 10.200 5.713 13.140 0.5615 -0.4298 -0.2537 30491TIP3 H148047 10.215 5.667 13.223 -1.6869 -0.2885 0.2988 30491TIP3 H248048 10.106 5.732 13.140 0.8041 1.0317 -2.1047 30492TIP3 OH248049 3.495 3.952 2.923 -0.1589 -0.3729 -0.0145 30492TIP3 H148050 3.422 3.990 2.970 0.4692 0.7666 0.0895 30492TIP3 H248051 3.479 3.975 2.831 -1.1386 -2.1846 -0.3456 30493TIP3 OH248052 6.886 7.414 3.527 0.1751 0.3316 -0.3272 30493TIP3 H148053 6.946 7.489 3.529 -0.5060 0.9773 -2.1587 30493TIP3 H248054 6.883 7.388 3.435 -0.6426 -1.1123 0.0734 30494TIP3 OH248055 9.089 9.294 4.631 0.5168 0.3436 0.2722 30494TIP3 H148056 9.122 9.368 4.578 -0.2086 -1.7811 -3.5238 30494TIP3 H248057 9.155 9.226 4.619 1.0619 0.1475 3.5242 30495TIP3 OH248058 9.354 9.397 8.872 -0.8533 -0.1979 0.1666 30495TIP3 H148059 9.312 9.426 8.792 -2.4105 -0.0391 0.9906 30495TIP3 H248060 9.323 9.307 8.884 -0.9459 -0.0956 0.7641 30496TIP3 OH248061 0.364 8.679 1.620 0.3155 -0.0990 0.4327 30496TIP3 H148062 0.365 8.676 1.524 -1.5916 0.5104 0.3678 30496TIP3 H248063 0.456 8.669 1.644 0.6389 -2.4938 -1.3786 30497TIP3 OH248064 5.960 11.053 1.742 -0.2668 0.0061 -0.2666 30497TIP3 H148065 5.882 11.107 1.734 0.2885 0.7604 -0.7304 30497TIP3 H248066 6.013 11.076 1.666 1.0137 0.5173 0.7404 30498TIP3 OH248067 2.040 3.393 11.825 0.0527 0.0314 0.0932 30498TIP3 H148068 2.033 3.365 11.916 -1.2072 -1.1487 -0.3260 30498TIP3 H248069 1.994 3.476 11.822 0.6919 0.4168 0.6550 30499TIP3 OH248070 0.576 1.127 10.915 -0.0301 0.2226 -0.9207 30499TIP3 H148071 0.628 1.207 10.923 1.0648 -0.4401 -1.2602 30499TIP3 H248072 0.492 1.149 10.957 0.9668 0.9016 0.8208 30500TIP3 OH248073 1.188 10.520 9.975 0.0392 -0.2939 0.0372 30500TIP3 H148074 1.207 10.482 10.061 1.1621 -1.2233 -0.6062 30500TIP3 H248075 1.101 10.485 9.953 0.0590 -0.6314 0.4762 30501TIP3 OH248076 2.713 8.293 0.739 0.2368 0.2127 0.5231 30501TIP3 H148077 2.705 8.209 0.785 1.8622 -1.5730 -2.1842 30501TIP3 H248078 2.776 8.343 0.792 -2.8425 1.0850 3.7548 30502TIP3 OH248079 2.571 8.856 3.918 0.0311 -0.4426 -0.1427 30502TIP3 H148080 2.573 8.951 3.931 0.6370 -0.4101 -0.4622 30502TIP3 H248081 2.645 8.838 3.861 -0.3183 -1.0644 -0.4074 30503TIP3 OH248082 2.121 6.048 0.897 -0.3020 -0.5156 0.2118 30503TIP3 H148083 2.088 6.061 0.808 1.1913 0.5998 -0.2036 30503TIP3 H248084 2.196 5.990 0.886 -0.4957 -0.8917 0.8327 30504TIP3 OH248085 8.168 5.938 0.073 -0.1280 -0.2769 0.2861 30504TIP3 H148086 8.157 5.895 -0.012 -0.8103 -1.7549 1.0907 30504TIP3 H248087 8.263 5.933 0.089 -0.2433 -2.1767 0.6679 30505TIP3 OH248088 3.427 9.046 9.273 -0.1080 -0.7847 0.3184 30505TIP3 H148089 3.409 8.955 9.295 0.9634 -0.6772 1.8054 30505TIP3 H248090 3.423 9.093 9.357 1.4149 0.1510 -0.0782 30506TIP3 OH248091 7.026 7.734 0.106 0.4468 0.1321 0.1643 30506TIP3 H148092 7.056 7.702 0.021 -0.1104 -1.3062 0.4654 30506TIP3 H248093 7.012 7.654 0.157 2.2896 0.9906 2.1621 30507TIP3 OH248094 8.388 10.441 9.901 0.2491 -0.0521 -0.1590 30507TIP3 H148095 8.416 10.493 9.826 0.1346 -0.1131 -0.2451 30507TIP3 H248096 8.295 10.462 9.911 -0.4058 -1.9326 -1.6197 30508TIP3 OH248097 10.379 9.155 3.832 0.3763 0.1959 0.3461 30508TIP3 H148098 10.433 9.231 3.854 0.7419 0.0880 -0.1615 30508TIP3 H248099 10.376 9.104 3.913 2.1503 -0.4696 0.0472 30509TIP3 OH248100 7.847 5.743 13.131 -0.5815 0.1301 -0.8655 30509TIP3 H148101 7.818 5.824 13.174 -0.1882 0.2102 -0.7444 30509TIP3 H248102 7.933 5.765 13.094 0.8403 -0.9777 1.5140 30510TIP3 OH248103 3.539 0.070 2.890 -0.1917 0.5571 -0.4487 30510TIP3 H148104 3.595 0.013 2.836 -0.0033 -0.7315 1.0292 30510TIP3 H248105 3.596 0.098 2.962 -1.5884 -1.5849 1.6366 30511TIP3 OH248106 1.449 10.996 12.994 -0.2144 0.7939 0.2273 30511TIP3 H148107 1.410 10.964 13.076 -2.1461 3.3047 0.4202 30511TIP3 H248108 1.526 11.045 13.021 2.3698 -2.8233 -0.0197 30512TIP3 OH248109 7.837 6.514 3.835 0.3692 0.6679 0.0896 30512TIP3 H148110 7.796 6.567 3.903 2.3480 0.3488 1.6157 30512TIP3 H248111 7.918 6.483 3.874 -0.4990 -3.3126 -0.7600 30513TIP3 OH248112 11.215 3.695 8.260 0.5630 0.1880 -0.5160 30513TIP3 H148113 11.150 3.625 8.263 0.0834 0.5530 -1.6835 30513TIP3 H248114 11.296 3.652 8.232 0.4396 -0.0079 -0.5695 30514TIP3 OH248115 3.274 1.775 4.935 -0.3875 0.0504 0.2115 30514TIP3 H148116 3.242 1.850 4.884 1.3611 -0.3853 -1.6129 30514TIP3 H248117 3.359 1.803 4.969 -0.1862 -0.7524 0.3892 30515TIP3 OH248118 3.018 5.984 11.307 0.6668 0.8137 -0.0381 30515TIP3 H148119 3.048 6.052 11.366 1.0301 -0.4131 1.2471 30515TIP3 H248120 3.030 5.902 11.355 -0.1646 -0.1412 -1.3476 30516TIP3 OH248121 0.860 7.082 11.404 -0.1770 0.0135 -0.0795 30516TIP3 H148122 0.940 7.062 11.452 -1.2058 -0.3159 1.6067 30516TIP3 H248123 0.814 7.145 11.459 -1.6979 -0.8512 -0.2835 30517TIP3 OH248124 9.168 5.671 0.846 -0.2493 0.4255 0.0132 30517TIP3 H148125 9.228 5.675 0.921 0.8394 -0.2206 -0.7978 30517TIP3 H248126 9.140 5.579 0.843 -1.9455 0.8847 0.8701 30518TIP3 OH248127 11.255 8.318 11.213 0.0999 -0.2035 -0.4950 30518TIP3 H148128 11.259 8.223 11.201 4.3069 -0.3330 0.4551 30518TIP3 H248129 11.301 8.354 11.137 2.3367 0.6898 1.1611 30519TIP3 OH248130 8.966 9.041 11.679 -0.5150 -0.0883 0.4279 30519TIP3 H148131 8.952 9.118 11.735 1.8023 -0.3934 1.5211 30519TIP3 H248132 8.956 9.074 11.590 -0.3886 1.2915 0.9021 30520TIP3 OH248133 3.930 11.572 3.184 0.6089 -0.4177 0.2903 30520TIP3 H148134 4.013 11.526 3.169 -0.0695 -1.3284 -0.9449 30520TIP3 H248135 3.952 11.664 3.171 1.7197 -0.4845 1.4525 30521TIP3 OH248136 4.269 8.112 11.690 0.3346 0.4392 -0.0796 30521TIP3 H148137 4.175 8.099 11.700 0.1736 0.2380 -1.5456 30521TIP3 H248138 4.293 8.171 11.761 -0.7887 0.0429 0.6541 30522TIP3 OH248139 6.123 9.895 3.137 0.1083 0.0111 -0.5082 30522TIP3 H148140 6.042 9.860 3.174 1.8015 -0.8689 2.7412 30522TIP3 H248141 6.110 9.990 3.136 -0.9134 -0.1080 0.0597 30523TIP3 OH248142 2.050 4.908 2.454 -0.0621 -0.6122 -0.4024 30523TIP3 H148143 2.064 4.826 2.406 -2.8565 -2.1568 1.1184 30523TIP3 H248144 1.961 4.934 2.430 0.1908 1.1187 0.3970 30524TIP3 OH248145 1.883 2.780 9.406 0.5232 0.6675 -0.3717 30524TIP3 H148146 1.849 2.799 9.319 -2.1962 -1.0065 0.2173 30524TIP3 H248147 1.863 2.858 9.458 -0.3253 0.6274 -0.6237 30525TIP3 OH248148 2.369 1.057 1.406 -0.4064 -0.5213 -0.0564 30525TIP3 H148149 2.385 1.044 1.313 -2.2521 -2.3165 -0.2042 30525TIP3 H248150 2.288 1.108 1.410 -1.0762 -1.5855 0.5069 30526TIP3 OH248151 9.373 11.208 4.685 -0.1031 -0.3469 -0.5582 30526TIP3 H148152 9.439 11.201 4.616 -0.2694 0.5797 -0.8239 30526TIP3 H248153 9.291 11.225 4.637 0.1738 2.8622 -0.0574 30527TIP3 OH248154 4.053 0.163 11.887 0.5039 0.0440 -0.3572 30527TIP3 H148155 4.092 0.209 11.961 0.1046 0.1461 -0.2041 30527TIP3 H248156 4.123 0.155 11.822 1.6345 -2.3485 1.0277 30528TIP3 OH248157 0.690 3.786 2.098 0.8150 -0.4512 -0.0340 30528TIP3 H148158 0.639 3.778 2.018 -0.6473 -1.4443 0.9417 30528TIP3 H248159 0.652 3.721 2.157 0.4419 1.6386 2.1995 30529TIP3 OH248160 11.481 6.173 9.585 0.2050 0.7724 0.9085 30529TIP3 H148161 11.401 6.171 9.533 1.3187 -1.5191 -0.9116 30529TIP3 H248162 11.484 6.261 9.622 -1.6110 1.9139 -1.4109 30530TIP3 OH248163 8.443 11.483 2.865 -0.1441 0.5030 -0.1356 30530TIP3 H148164 8.423 11.436 2.784 -1.3544 -0.0108 0.4372 30530TIP3 H248165 8.403 11.429 2.934 1.7013 0.4028 0.9179 30531TIP3 OH248166 1.507 1.274 2.205 0.2074 0.0111 -0.3094 30531TIP3 H148167 1.513 1.295 2.298 1.8375 -2.6578 0.2966 30531TIP3 H248168 1.569 1.333 2.163 1.7535 -0.7727 0.7662 30532TIP3 OH248169 10.046 2.912 13.144 -0.0667 -0.6479 -0.4097 30532TIP3 H148170 10.104 2.882 13.074 -0.5486 -0.6147 -0.8301 30532TIP3 H248171 10.017 2.999 13.114 -0.6467 -0.8365 -0.3934 30533TIP3 OH248172 8.197 9.160 3.806 -0.2013 0.1709 0.7461 30533TIP3 H148173 8.253 9.237 3.799 -0.0038 -0.0551 -0.3472 30533TIP3 H248174 8.166 9.161 3.896 -0.9390 2.0308 0.5103 30534TIP3 OH248175 4.537 7.178 11.726 -0.1763 0.0582 0.3291 30534TIP3 H148176 4.619 7.227 11.734 0.0334 -0.3246 0.6015 30534TIP3 H248177 4.480 7.217 11.792 0.3529 -0.7459 1.3075 30535TIP3 OH248178 9.173 0.086 4.931 0.8762 0.0911 -0.0245 30535TIP3 H148179 9.255 0.036 4.933 0.7229 -0.1728 -0.2861 30535TIP3 H248180 9.173 0.135 5.013 1.7935 0.8970 -0.4883 30536TIP3 OH248181 10.520 10.907 2.185 -0.8750 -0.0812 0.7696 30536TIP3 H148182 10.526 10.849 2.109 -0.8040 1.0676 -0.1294 30536TIP3 H248183 10.426 10.919 2.200 -0.8880 -0.1588 0.7445 30537TIP3 OH248184 1.304 0.665 9.787 0.3971 -0.4031 -0.5463 30537TIP3 H148185 1.284 0.715 9.866 -0.5782 0.6417 -1.4195 30537TIP3 H248186 1.237 0.597 9.785 -1.6913 1.5288 -2.1043 30538TIP3 OH248187 5.425 6.968 0.993 0.0799 0.0050 -0.3068 30538TIP3 H148188 5.368 7.000 1.064 0.0578 -1.2885 0.2804 30538TIP3 H248189 5.511 7.006 1.013 -0.1440 0.4209 -0.1194 30539TIP3 OH248190 4.988 11.552 11.904 -0.1984 -0.2052 0.2404 30539TIP3 H148191 5.035 11.472 11.929 -1.8652 -0.9002 1.3405 30539TIP3 H248192 4.900 11.522 11.881 -0.3837 1.1431 -0.9564 30540TIP3 OH248193 10.512 10.304 0.797 0.2968 -0.4035 0.0595 30540TIP3 H148194 10.580 10.249 0.759 -0.0370 -1.5022 0.9830 30540TIP3 H248195 10.559 10.370 0.847 0.6941 -0.1385 -0.6450 30541TIP3 OH248196 2.662 3.350 9.187 -0.1536 -0.0880 -0.1303 30541TIP3 H148197 2.684 3.353 9.094 0.4671 -1.9922 -0.0740 30541TIP3 H248198 2.737 3.309 9.229 -0.5962 0.3704 1.1783 30542TIP3 OH248199 7.477 7.299 0.275 0.2221 0.2994 0.1168 30542TIP3 H148200 7.418 7.332 0.343 -0.0105 0.5377 -0.1987 30542TIP3 H248201 7.419 7.278 0.202 0.6142 1.3703 -0.5231 30543TIP3 OH248202 3.643 0.801 11.898 -0.5660 0.0014 -0.1773 30543TIP3 H148203 3.628 0.850 11.818 -3.0798 -1.6255 -0.7852 30543TIP3 H248204 3.680 0.718 11.869 0.0565 0.0260 0.5137 30544TIP3 OH248205 6.293 1.673 2.945 -0.6400 0.9786 0.6054 30544TIP3 H148206 6.315 1.684 2.853 0.8733 1.1049 0.9454 30544TIP3 H248207 6.273 1.580 2.955 1.7611 0.3929 0.6023 30545TIP3 OH248208 8.317 4.874 0.067 0.5955 0.1393 0.0325 30545TIP3 H148209 8.393 4.817 0.070 0.6682 0.2730 0.9191 30545TIP3 H248210 8.328 4.934 0.141 -1.5746 -1.4268 1.7406 30546TIP3 OH248211 7.023 11.415 12.097 0.2140 -0.3133 0.4469 30546TIP3 H148212 6.993 11.350 12.033 1.7503 -0.6601 0.0389 30546TIP3 H248213 6.973 11.396 12.176 -0.4558 -0.9937 -0.1225 30547TIP3 OH248214 4.911 3.744 12.942 -1.0781 0.1847 -0.4715 30547TIP3 H148215 4.841 3.804 12.917 0.0287 1.2752 -1.1106 30547TIP3 H248216 4.991 3.786 12.909 0.2596 0.5416 2.8811 30548TIP3 OH248217 6.094 1.111 2.932 -0.4739 0.6083 -0.0405 30548TIP3 H148218 6.066 1.020 2.925 1.8102 -0.1268 -0.1297 30548TIP3 H248219 6.170 1.119 2.874 -0.3465 2.4656 0.2967 30549TIP3 OH248220 7.372 10.367 12.900 -0.1726 0.5070 0.7364 30549TIP3 H148221 7.397 10.438 12.841 -0.4323 0.6015 0.7357 30549TIP3 H248222 7.454 10.337 12.938 0.0690 0.0828 -0.0863 30550TIP3 OH248223 3.636 9.958 12.374 0.2563 0.1162 0.1859 30550TIP3 H148224 3.575 10.031 12.366 1.4834 1.0481 -1.3376 30550TIP3 H248225 3.708 9.993 12.428 1.5055 0.5721 -1.6727 30551TIP3 OH248226 11.765 10.501 10.405 -0.6711 -0.4100 -0.6650 30551TIP3 H148227 11.730 10.589 10.398 -0.5091 -0.1868 0.9691 30551TIP3 H248228 11.830 10.506 10.475 -1.6343 -2.1142 0.4195 30552TIP3 OH248229 2.077 2.436 10.530 -0.1331 0.0766 -0.1420 30552TIP3 H148230 2.001 2.391 10.568 -1.5710 0.2311 -2.6220 30552TIP3 H248231 2.116 2.484 10.604 -3.3690 1.2254 1.0029 30553TIP3 OH248232 1.182 1.057 11.545 0.1527 0.0009 0.9270 30553TIP3 H148233 1.172 0.963 11.563 2.5063 -0.8469 -1.5370 30553TIP3 H248234 1.092 1.088 11.531 -0.6104 -2.1636 0.6371 30554TIP3 OH248235 3.599 -0.010 12.033 -0.0726 -0.1851 -0.6680 30554TIP3 H148236 3.686 -0.025 11.994 -0.0865 -0.4986 -0.5843 30554TIP3 H248237 3.576 0.079 12.006 0.5585 0.1449 -0.1372 30555TIP3 OH248238 2.602 2.702 4.213 -0.2569 -0.0046 0.2186 30555TIP3 H148239 2.604 2.772 4.147 0.9763 -0.3605 -0.1401 30555TIP3 H248240 2.509 2.680 4.222 -0.8346 2.4516 1.1716 30556TIP3 OH248241 5.230 10.916 11.245 -0.0823 -0.0117 0.2453 30556TIP3 H148242 5.306 10.969 11.220 0.4953 -0.4396 1.0563 30556TIP3 H248243 5.210 10.944 11.334 -1.6713 0.9913 -0.3934 30557TIP3 OH248244 11.264 0.433 10.584 -0.0971 -0.5981 -0.2314 30557TIP3 H148245 11.262 0.349 10.630 1.1972 -1.0226 -0.9001 30557TIP3 H248246 11.354 0.464 10.595 -0.9834 1.5688 1.4780 30558TIP3 OH248247 2.986 9.344 -0.013 -0.2309 -0.0791 0.6521 30558TIP3 H148248 2.901 9.305 0.007 -0.7408 1.0882 0.8853 30558TIP3 H248249 3.040 9.324 0.063 -0.1510 -1.2020 0.3140 30559TIP3 OH248250 3.035 10.765 8.674 -0.7604 0.3425 0.0503 30559TIP3 H148251 3.018 10.813 8.593 -1.0059 0.0922 -0.0474 30559TIP3 H248252 3.128 10.745 8.671 -0.6831 0.6906 0.0262 30560TIP3 OH248253 7.207 2.479 12.268 -0.5191 0.0102 -0.0494 30560TIP3 H148254 7.244 2.437 12.190 -0.9323 -1.0672 0.3206 30560TIP3 H248255 7.153 2.550 12.233 0.2148 0.2816 -0.6862 30561TIP3 OH248256 2.587 4.139 11.126 0.0905 0.4455 0.6232 30561TIP3 H148257 2.575 4.218 11.179 -1.0221 0.0727 0.9542 30561TIP3 H248258 2.549 4.069 11.180 1.0621 -0.3192 0.3376 30562TIP3 OH248259 0.920 2.916 3.713 -0.2459 -0.1340 0.0063 30562TIP3 H148260 0.983 2.978 3.751 2.1389 -3.9196 2.9553 30562TIP3 H248261 0.967 2.877 3.639 -0.3952 -0.7403 0.2301 30563TIP3 OH248262 5.430 1.782 8.084 0.4513 0.0165 -0.3813 30563TIP3 H148263 5.389 1.706 8.124 0.8074 0.3507 0.6435 30563TIP3 H248264 5.361 1.820 8.029 -0.3974 0.1325 0.7145 30564TIP3 OH248265 10.972 11.381 11.915 -0.2527 -0.5394 -0.5715 30564TIP3 H148266 10.972 11.384 12.010 -1.0786 -0.1912 -0.5703 30564TIP3 H248267 10.879 11.382 11.891 -0.1744 3.4557 -1.4694 30565TIP3 OH248268 1.345 3.058 12.806 -0.6815 -0.1708 0.7193 30565TIP3 H148269 1.433 3.050 12.842 -1.2393 -0.7148 2.0334 30565TIP3 H248270 1.358 3.084 12.715 0.7824 1.4754 1.3608 30566TIP3 OH248271 7.798 11.062 10.153 0.6015 0.3478 0.6615 30566TIP3 H148272 7.832 11.086 10.067 -0.6107 -0.7194 -0.1652 30566TIP3 H248273 7.739 10.988 10.135 0.8213 -0.3213 2.4922 30567TIP3 OH248274 11.565 10.257 2.567 0.0168 -0.1496 0.5360 30567TIP3 H148275 11.483 10.289 2.603 0.6155 1.8924 0.2030 30567TIP3 H248276 11.625 10.253 2.642 -0.4911 -2.2667 0.9078 30568TIP3 OH248277 8.032 11.658 10.914 0.2588 0.1682 -0.3950 30568TIP3 H148278 7.974 11.593 10.875 0.7634 -0.1218 -0.6662 30568TIP3 H248279 7.973 11.725 10.949 -0.2837 -0.6936 0.3734 30569TIP3 OH248280 0.373 4.777 9.624 -0.1914 0.0219 0.0949 30569TIP3 H148281 0.425 4.768 9.704 2.2501 0.2514 -1.3662 30569TIP3 H248282 0.373 4.870 9.605 2.6391 -0.3043 -2.1514 30570TIP3 OH248283 10.938 9.399 2.887 -0.3257 0.3211 0.0886 30570TIP3 H148284 10.867 9.455 2.917 -1.1488 -0.2975 -0.6695 30570TIP3 H248285 11.006 9.459 2.857 -1.2822 0.9220 -0.9286 30571TIP3 OH248286 4.146 4.000 12.820 1.2083 0.1767 0.3412 30571TIP3 H148287 4.221 3.963 12.773 1.0174 -0.6292 0.6505 30571TIP3 H248288 4.087 4.029 12.752 0.9031 -1.0428 0.0588 30572TIP3 OH248289 7.174 10.886 2.669 0.2546 0.2757 0.2102 30572TIP3 H148290 7.179 10.899 2.764 -1.8902 0.4883 0.3436 30572TIP3 H248291 7.142 10.969 2.635 0.3520 -0.0179 -0.6259 30573TIP3 OH248292 9.310 3.000 9.017 0.0544 -0.2181 0.3517 30573TIP3 H148293 9.365 2.962 8.949 0.5476 0.2130 0.5048 30573TIP3 H248294 9.254 2.928 9.045 -0.0253 -0.4484 -0.3741 30574TIP3 OH248295 9.881 7.516 8.848 -0.2473 -0.5115 -0.3308 30574TIP3 H148296 9.854 7.608 8.847 0.5759 -0.2129 1.2077 30574TIP3 H248297 9.799 7.467 8.853 -0.6827 0.1359 -0.8816 30575TIP3 OH248298 3.029 8.499 11.348 -0.3649 0.1127 0.4448 30575TIP3 H148299 3.003 8.585 11.313 -2.5891 -0.8281 -0.4078 30575TIP3 H248300 3.111 8.516 11.394 0.2732 2.3397 -1.3103 30576TIP3 OH248301 9.758 8.677 12.428 0.7170 0.5057 -0.1941 30576TIP3 H148302 9.712 8.755 12.459 1.4660 0.9583 -0.1850 30576TIP3 H248303 9.691 8.609 12.425 0.1509 1.0305 0.2471 30577TIP3 OH248304 0.954 2.029 2.125 -0.2363 -0.6175 0.2808 30577TIP3 H148305 0.993 2.117 2.122 -0.9020 -0.3370 -0.5389 30577TIP3 H248306 0.906 2.022 2.043 -2.1253 -0.8585 1.3708 30578TIP3 OH248307 8.624 2.035 10.092 -0.9270 0.4046 -0.5666 30578TIP3 H148308 8.634 2.117 10.142 1.0893 -0.1252 0.0258 30578TIP3 H248309 8.627 2.062 10.001 -1.8524 1.1367 -0.3891 30579TIP3 OH248310 2.888 9.381 10.369 -0.0151 0.5531 -0.5304 30579TIP3 H148311 2.933 9.445 10.424 -0.6685 1.3301 -0.8787 30579TIP3 H248312 2.812 9.428 10.335 -0.9432 -0.6475 -0.1703 30580TIP3 OH248313 6.214 9.111 1.651 0.1434 -0.5716 -0.2282 30580TIP3 H148314 6.159 9.060 1.710 0.1226 -0.6416 -0.3089 30580TIP3 H248315 6.274 9.157 1.709 0.2405 -0.7783 -0.1627 30581TIP3 OH248316 6.037 4.707 10.135 0.0426 0.2127 -0.5729 30581TIP3 H148317 6.050 4.613 10.124 1.0214 0.4445 -1.5887 30581TIP3 H248318 5.945 4.716 10.161 0.2218 -1.0886 0.6695 30582TIP3 OH248319 2.507 9.156 0.536 -0.3662 0.4715 0.0559 30582TIP3 H148320 2.425 9.108 0.535 -1.1513 1.7532 0.8035 30582TIP3 H248321 2.535 9.158 0.444 -0.0908 -1.6928 0.0349 30583TIP3 OH248322 7.258 7.320 3.807 -0.1007 0.1694 -0.7093 30583TIP3 H148323 7.267 7.363 3.722 2.2983 2.0443 0.3431 30583TIP3 H248324 7.223 7.388 3.865 -0.7556 -0.7738 0.0409 30584TIP3 OH248325 6.079 11.591 12.763 -0.6849 -0.2470 0.0167 30584TIP3 H148326 6.055 11.500 12.782 -0.6603 -0.3557 -0.4551 30584TIP3 H248327 5.997 11.640 12.774 -0.5028 -0.1717 1.1943 30585TIP3 OH248328 10.574 5.937 2.082 -0.1204 -0.2162 0.2676 30585TIP3 H148329 10.515 5.977 2.146 1.1181 1.4224 0.4380 30585TIP3 H248330 10.659 5.936 2.124 0.3073 -1.0567 -0.5802 30586TIP3 OH248331 1.028 9.466 12.277 -0.1075 0.5071 -0.2821 30586TIP3 H148332 0.958 9.528 12.299 0.0912 -0.0857 2.4632 30586TIP3 H248333 1.103 9.495 12.330 0.3385 -1.3736 0.1972 30587TIP3 OH248334 10.373 3.555 2.037 -0.3848 0.4591 -0.1130 30587TIP3 H148335 10.412 3.476 2.001 1.4645 0.5903 1.3870 30587TIP3 H248336 10.411 3.626 1.986 0.6604 0.5287 0.7176 30588TIP3 OH248337 10.853 7.537 10.114 0.0121 0.2530 0.1893 30588TIP3 H148338 10.946 7.516 10.106 -0.3975 -1.6705 0.0979 30588TIP3 H248339 10.825 7.559 10.026 0.7646 2.8472 0.5038 30589TIP3 OH248340 3.939 4.138 9.498 0.2002 0.3340 0.0614 30589TIP3 H148341 3.901 4.225 9.499 1.4521 0.9030 0.6239 30589TIP3 H248342 3.943 4.114 9.405 0.2354 1.0474 -0.1242 30590TIP3 OH248343 2.937 9.403 3.091 0.6635 0.2283 -0.5637 30590TIP3 H148344 2.935 9.435 3.181 -0.4150 -0.6345 -0.2566 30590TIP3 H248345 2.946 9.308 3.100 2.7774 0.2739 -1.4295 30591TIP3 OH248346 5.213 4.322 5.016 0.6989 -0.1241 -0.6974 30591TIP3 H148347 5.183 4.252 5.074 -2.1446 2.0177 0.6657 30591TIP3 H248348 5.237 4.394 5.075 1.8799 0.6853 -2.0794 30592TIP3 OH248349 5.810 2.890 11.103 -0.5413 0.0532 -0.8761 30592TIP3 H148350 5.812 2.867 11.195 -0.9088 0.8043 -0.6713 30592TIP3 H248351 5.748 2.829 11.064 -1.7791 0.8901 -0.2799 30593TIP3 OH248352 9.092 4.399 8.402 -0.1999 0.3120 0.5906 30593TIP3 H148353 9.049 4.417 8.318 0.1176 1.6628 0.7033 30593TIP3 H248354 9.050 4.459 8.464 1.3872 1.2321 0.8283 30594TIP3 OH248355 0.773 0.226 1.603 0.3942 -0.1752 -0.0718 30594TIP3 H148356 0.730 0.288 1.663 0.3720 0.4114 -0.6773 30594TIP3 H248357 0.833 0.177 1.658 0.9381 0.8779 0.3036 30595TIP3 OH248358 9.809 0.453 4.929 -0.0995 -0.4135 -0.0586 30595TIP3 H148359 9.889 0.492 4.895 0.1819 1.7743 2.7712 30595TIP3 H248360 9.831 0.361 4.944 1.2990 -0.2455 -0.9193 30596TIP3 OH248361 2.050 10.806 2.886 -0.3001 0.2476 -0.0688 30596TIP3 H148362 2.045 10.873 2.817 1.5271 -0.2784 -0.7799 30596TIP3 H248363 2.042 10.723 2.839 -0.7634 -0.0810 0.5781 30597TIP3 OH248364 0.350 1.308 0.919 -0.1387 -0.2972 0.0094 30597TIP3 H148365 0.393 1.294 0.835 -0.2095 0.8634 -0.2426 30597TIP3 H248366 0.390 1.245 0.978 2.6906 1.3679 0.0514 30598TIP3 OH248367 4.399 2.938 5.061 0.1638 0.2778 0.3779 30598TIP3 H148368 4.429 2.933 4.970 0.8767 2.3535 0.4319 30598TIP3 H248369 4.304 2.922 5.056 0.2441 0.0560 -0.6824 30599TIP3 OH248370 4.391 4.853 10.343 0.3302 -0.1487 -0.2516 30599TIP3 H148371 4.310 4.804 10.356 0.0440 0.5041 0.4998 30599TIP3 H248372 4.368 4.944 10.365 0.9877 0.2405 -1.0844 30600TIP3 OH248373 11.472 11.318 10.456 -0.5986 -0.1209 -0.4261 30600TIP3 H148374 11.380 11.334 10.435 -1.5603 -2.0020 1.8991 30600TIP3 H248375 11.511 11.292 10.373 -2.0094 1.2018 -1.5808 30601TIP3 OH248376 3.949 10.704 12.971 -0.1585 -0.2322 -0.0166 30601TIP3 H148377 3.897 10.664 12.901 2.1550 -0.4470 -1.7254 30601TIP3 H248378 4.039 10.699 12.940 0.5878 3.8499 0.8734 30602TIP3 OH248379 0.233 10.754 10.813 -0.5205 0.2942 -0.1842 30602TIP3 H148380 0.297 10.703 10.863 0.5704 1.0396 -0.7738 30602TIP3 H248381 0.197 10.692 10.750 -1.0485 -0.3578 0.7368 30603TIP3 OH248382 8.744 2.277 9.666 0.0533 -0.2854 0.4056 30603TIP3 H148383 8.796 2.334 9.610 0.6423 -1.1613 0.0364 30603TIP3 H248384 8.779 2.189 9.650 -1.5543 -0.9132 0.1252 30604TIP3 OH248385 9.308 3.275 10.100 0.6904 0.1280 -0.1811 30604TIP3 H148386 9.267 3.316 10.024 2.4132 1.1977 -0.5770 30604TIP3 H248387 9.255 3.304 10.174 -0.3346 -0.0197 -0.8259 30605TIP3 OH248388 4.389 0.377 2.349 -0.4507 -0.5340 0.3917 30605TIP3 H148389 4.357 0.290 2.375 -0.5281 -0.3834 0.8147 30605TIP3 H248390 4.483 0.365 2.338 -0.6147 -0.9287 -0.6480 30606TIP3 OH248391 4.543 5.133 9.500 0.0871 0.0583 -0.4889 30606TIP3 H148392 4.615 5.074 9.525 -2.2342 -2.7224 0.2610 30606TIP3 H248393 4.578 5.185 9.428 3.2135 -0.2265 0.6762 30607TIP3 OH248394 3.486 7.927 3.321 -0.1809 -0.0586 -0.5541 30607TIP3 H148395 3.517 7.924 3.231 1.3828 1.0328 -0.0922 30607TIP3 H248396 3.403 7.975 3.317 0.4687 1.0453 -1.2909 30608TIP3 OH248397 11.750 2.174 10.952 -0.1801 0.5941 -0.2511 30608TIP3 H148398 11.664 2.216 10.953 0.0166 1.0067 -0.3357 30608TIP3 H248399 11.786 2.194 10.866 0.3477 1.1542 0.0818 30609TIP3 OH248400 10.112 7.584 8.204 0.8717 -0.2491 -0.4686 30609TIP3 H148401 10.080 7.497 8.228 -0.6573 0.3320 -0.2996 30609TIP3 H248402 10.111 7.585 8.109 2.4367 -0.9447 -0.5172 30610TIP3 OH248403 6.506 9.618 10.175 0.0635 0.4545 -0.1986 30610TIP3 H148404 6.466 9.694 10.217 -0.8374 0.4336 -0.9907 30610TIP3 H248405 6.432 9.563 10.149 0.6786 -0.4059 -0.1960 30611TIP3 OH248406 9.212 1.940 9.383 -0.3787 -0.0907 -0.4789 30611TIP3 H148407 9.123 1.904 9.392 -0.0758 -0.5966 0.6755 30611TIP3 H248408 9.204 2.005 9.313 -1.0985 -1.9118 -2.1701 30612TIP3 OH248409 7.970 4.573 2.004 0.2051 -0.4360 0.0751 30612TIP3 H148410 7.955 4.655 1.956 -1.4135 -0.3645 0.6541 30612TIP3 H248411 8.021 4.519 1.943 0.9302 0.8253 -0.4803 30613TIP3 OH248412 5.356 9.021 9.840 0.0299 -0.7102 0.4286 30613TIP3 H148413 5.295 9.033 9.912 0.0136 1.3124 0.1406 30613TIP3 H248414 5.442 9.035 9.878 -0.0654 2.1001 -0.1721 30614TIP3 OH248415 10.216 6.646 1.221 -0.1223 0.1755 0.3230 30614TIP3 H148416 10.140 6.700 1.243 -2.3819 -3.5909 2.9190 30614TIP3 H248417 10.287 6.683 1.274 -1.0028 1.7042 0.5135 30615TIP3 OH248418 6.071 1.736 1.819 0.1435 -0.3001 0.3746 30615TIP3 H148419 6.021 1.753 1.739 -0.5853 2.1191 1.2399 30615TIP3 H248420 6.130 1.664 1.796 0.6300 0.9073 -2.6351 30616TIP3 OH248421 7.869 10.345 1.061 0.1015 0.4351 -0.0167 30616TIP3 H148422 7.860 10.380 0.972 -0.6695 0.0032 -0.1108 30616TIP3 H248423 7.844 10.253 1.053 1.4804 0.0052 0.3582 30617TIP3 OH248424 2.040 8.034 1.519 -0.1853 0.2853 1.0431 30617TIP3 H148425 1.972 8.042 1.452 0.8711 0.5255 -0.0131 30617TIP3 H248426 2.041 8.119 1.563 0.2674 0.6957 0.2447 30618TIP3 OH248427 10.856 4.646 12.795 -0.5011 0.2031 -0.4074 30618TIP3 H148428 10.929 4.707 12.804 -0.4405 -0.0414 1.1555 30618TIP3 H248429 10.895 4.560 12.811 -1.2186 0.1363 1.2427 30619TIP3 OH248430 1.179 5.935 0.164 0.2027 -0.0327 -0.0809 30619TIP3 H148431 1.129 5.994 0.108 0.9169 0.1435 -0.5511 30619TIP3 H248432 1.177 5.851 0.117 -0.1097 -0.1717 0.1747 30620TIP3 OH248433 0.916 6.210 11.967 0.4132 -0.4832 0.0261 30620TIP3 H148434 0.861 6.155 12.022 -0.7920 0.2109 -0.4569 30620TIP3 H248435 0.994 6.226 12.020 -0.9719 0.6893 1.8509 30621TIP3 OH248436 2.831 0.732 12.399 -0.6319 0.0783 -0.0101 30621TIP3 H148437 2.773 0.661 12.374 -2.5794 0.9480 1.7584 30621TIP3 H248438 2.828 0.794 12.326 -0.8883 -0.4958 -0.4866 30622TIP3 OH248439 8.083 5.987 9.824 0.7051 0.4940 -0.2793 30622TIP3 H148440 7.995 5.987 9.787 0.5315 0.5672 0.1285 30622TIP3 H248441 8.126 6.063 9.784 -0.0665 1.6651 1.0201 30623TIP3 OH248442 9.967 0.186 10.386 0.1893 -0.2582 -0.0479 30623TIP3 H148443 10.018 0.129 10.328 -1.0376 -0.7686 -0.6524 30623TIP3 H248444 9.916 0.241 10.327 0.7040 0.8809 0.5427 30624TIP3 OH248445 1.748 0.770 9.591 -0.7821 0.1981 0.0542 30624TIP3 H148446 1.684 0.799 9.656 -0.1797 2.1524 -0.1613 30624TIP3 H248447 1.831 0.805 9.622 -0.0697 -0.9328 -0.5174 30625TIP3 OH248448 6.604 5.978 12.016 0.0917 0.5619 -0.6893 30625TIP3 H148449 6.661 6.019 12.081 -1.2900 0.4987 0.6089 30625TIP3 H248450 6.662 5.959 11.942 1.3397 2.2793 -0.2073 30626TIP3 OH248451 6.706 8.048 2.152 0.1796 -0.1865 0.4787 30626TIP3 H148452 6.696 8.077 2.242 0.1790 -0.1693 0.4731 30626TIP3 H248453 6.762 8.115 2.112 -0.6553 0.3592 0.1948 30627TIP3 OH248454 9.533 10.455 1.554 0.9348 -0.2012 -0.0161 30627TIP3 H148455 9.513 10.505 1.475 0.8667 -0.4974 -0.1879 30627TIP3 H248456 9.618 10.415 1.536 1.1615 0.1435 0.2650 30628TIP3 OH248457 4.241 11.143 9.720 -0.3680 -0.3449 -0.1680 30628TIP3 H148458 4.205 11.098 9.643 0.9889 -2.1355 0.1764 30628TIP3 H248459 4.197 11.102 9.794 0.8021 -1.0881 0.1438 30629TIP3 OH248460 2.831 10.194 2.790 -0.3052 0.4390 0.0863 30629TIP3 H148461 2.840 10.104 2.822 -0.6251 0.7820 1.1668 30629TIP3 H248462 2.889 10.246 2.845 1.6506 0.6103 -1.9867 30630TIP3 OH248463 10.437 10.875 10.359 -0.8430 -0.4225 -0.1564 30630TIP3 H148464 10.447 10.784 10.331 -0.4211 -0.4581 0.1084 30630TIP3 H248465 10.347 10.897 10.336 -0.8897 -0.8498 -0.3881 30631TIP3 OH248466 1.458 4.484 13.115 0.2543 -0.0519 -0.2232 30631TIP3 H148467 1.373 4.449 13.143 0.0849 0.1292 -0.5027 30631TIP3 H248468 1.451 4.489 13.019 0.4697 0.2412 -0.2259 30632TIP3 OH248469 3.539 4.691 11.264 -0.2539 0.0851 -0.0969 30632TIP3 H148470 3.560 4.784 11.277 1.9664 -0.0842 -1.8205 30632TIP3 H248471 3.497 4.688 11.179 -2.3938 -0.3012 0.9087 30633TIP3 OH248472 11.622 1.556 1.143 -0.6774 -0.6508 0.5633 30633TIP3 H148473 11.583 1.612 1.077 0.7712 -0.2180 0.0315 30633TIP3 H248474 11.549 1.532 1.201 -1.4540 1.2537 0.4451 30634TIP3 OH248475 3.210 7.125 10.127 0.2664 0.0563 -0.1575 30634TIP3 H148476 3.270 7.192 10.161 1.8202 -0.8538 -0.9746 30634TIP3 H248477 3.249 7.099 10.043 -1.0951 -0.8432 -0.5413 30635TIP3 OH248478 10.396 4.773 12.487 -0.7848 -0.0224 0.2805 30635TIP3 H148479 10.491 4.763 12.490 -1.0040 -2.7745 2.9625 30635TIP3 H248480 10.373 4.806 12.574 -2.2903 1.4308 -0.6057 30636TIP3 OH248481 0.189 6.066 8.845 0.0055 0.5623 0.8963 30636TIP3 H148482 0.264 6.113 8.881 -0.6528 3.9525 -1.7339 30636TIP3 H248483 0.117 6.129 8.847 -0.9095 -0.1014 -2.9861 30637TIP3 OH248484 4.455 9.802 3.086 -0.0417 -0.1661 0.4486 30637TIP3 H148485 4.533 9.785 3.139 1.0183 0.6219 -0.8112 30637TIP3 H248486 4.470 9.889 3.049 -0.8844 -0.5777 -0.9102 30638TIP3 OH248487 3.264 10.672 1.472 0.0241 0.0195 -0.2631 30638TIP3 H148488 3.190 10.707 1.522 -1.3696 -1.3000 -1.2998 30638TIP3 H248489 3.296 10.600 1.525 1.0853 1.0433 0.5359 30639TIP3 OH248490 0.228 10.342 8.624 -0.0019 -0.4281 -0.2287 30639TIP3 H148491 0.220 10.315 8.533 -0.5921 -0.2551 -0.2302 30639TIP3 H248492 0.263 10.431 8.619 -0.9804 -0.0406 -0.3229 30640TIP3 OH248493 9.403 6.575 10.637 -0.2081 -0.1100 0.6718 30640TIP3 H148494 9.340 6.533 10.696 -0.5587 0.4089 0.6731 30640TIP3 H248495 9.366 6.662 10.621 -0.3632 -0.3988 -0.6823 30641TIP3 OH248496 10.422 5.511 4.099 -0.2902 -0.2151 0.1936 30641TIP3 H148497 10.431 5.591 4.047 -2.2565 -1.2234 -1.8454 30641TIP3 H248498 10.364 5.535 4.170 0.9179 0.7028 0.9104 30642TIP3 OH248499 4.379 0.725 9.350 0.0250 0.2332 -0.0397 30642TIP3 H148500 4.431 0.686 9.280 0.9780 0.8604 0.2952 30642TIP3 H248501 4.346 0.651 9.400 -1.6887 -0.2750 -1.8355 30643TIP3 OH248502 3.352 4.909 2.074 -0.0138 -0.9369 -0.0750 30643TIP3 H148503 3.287 4.958 2.024 0.2550 0.0131 0.4641 30643TIP3 H248504 3.336 4.817 2.052 0.3314 -0.5458 -2.1771 30644TIP3 OH248505 9.301 4.261 3.743 0.2295 -0.1516 0.3294 30644TIP3 H148506 9.305 4.355 3.760 -2.6240 0.1379 -0.1255 30644TIP3 H248507 9.317 4.253 3.649 -2.0793 0.2184 -0.1447 30645TIP3 OH248508 8.663 6.484 3.228 -0.4071 -0.2083 -0.1940 30645TIP3 H148509 8.576 6.491 3.267 0.3728 1.4404 1.3856 30645TIP3 H248510 8.707 6.566 3.251 1.3973 -0.7501 -1.4256 30646TIP3 OH248511 2.272 7.657 11.930 -0.3774 0.1297 -0.3463 30646TIP3 H148512 2.212 7.688 11.998 1.0456 -2.1600 2.1814 30646TIP3 H248513 2.357 7.696 11.953 0.1710 -0.8473 -0.6436 30647TIP3 OH248514 0.630 2.141 1.687 0.2598 -0.4937 -0.0077 30647TIP3 H148515 0.576 2.107 1.615 -0.5076 -1.6504 1.0793 30647TIP3 H248516 0.718 2.107 1.669 0.1823 -0.3797 -0.6415 30648TIP3 OH248517 9.023 8.252 3.153 0.0454 0.0933 0.6585 30648TIP3 H148518 8.964 8.287 3.219 -0.5495 1.7335 -0.6641 30648TIP3 H248519 8.993 8.291 3.071 1.3688 -1.0873 -0.4406 30649TIP3 OH248520 4.237 7.815 12.798 -0.2088 -0.0871 0.1784 30649TIP3 H148521 4.276 7.734 12.829 -1.3180 -1.0259 -0.7860 30649TIP3 H248522 4.290 7.884 12.837 1.6419 -1.2822 -0.1091 30650TIP3 OH248523 0.489 0.044 3.177 -0.1440 0.8543 -0.0468 30650TIP3 H148524 0.444 -0.039 3.193 0.3949 0.6063 0.2120 30650TIP3 H248525 0.499 0.047 3.082 -0.2489 0.6673 -0.0657 30651TIP3 OH248526 6.260 11.732 12.122 -0.5278 -0.0970 -0.6592 30651TIP3 H148527 6.337 11.687 12.088 -0.9002 -0.4637 -1.0306 30651TIP3 H248528 6.229 11.677 12.194 -0.7737 -0.2585 -0.8826 30652TIP3 OH248529 8.715 4.595 0.034 0.4179 -0.0192 0.1518 30652TIP3 H148530 8.809 4.595 0.016 0.3707 1.3164 -0.1812 30652TIP3 H248531 8.680 4.527 -0.024 0.8214 1.4048 -1.8938 30653TIP3 OH248532 1.509 2.708 9.473 0.4097 0.7436 -0.0683 30653TIP3 H148533 1.508 2.664 9.557 0.7156 0.8513 -0.0066 30653TIP3 H248534 1.464 2.648 9.413 -2.6022 1.9344 0.7891 30654TIP3 OH248535 3.192 1.985 12.375 -0.1723 -0.1374 -0.8163 30654TIP3 H148536 3.219 1.997 12.467 0.2870 0.8907 -1.0739 30654TIP3 H248537 3.168 2.073 12.345 4.3320 0.6242 -3.1031 30655TIP3 OH248538 4.289 3.353 3.487 0.2455 -0.0431 -0.1962 30655TIP3 H148539 4.350 3.360 3.414 -1.5933 2.3970 -1.6629 30655TIP3 H248540 4.256 3.442 3.500 -1.8636 -0.9715 1.4929 30656TIP3 OH248541 0.642 11.674 12.269 0.0971 -0.0846 0.2230 30656TIP3 H148542 0.615 11.688 12.360 0.2941 -1.6910 0.5603 30656TIP3 H248543 0.612 11.753 12.223 -2.6475 -0.4951 1.1136 30657TIP3 OH248544 2.931 0.084 10.132 0.1938 0.0466 -0.4675 30657TIP3 H148545 2.871 0.119 10.066 0.0572 1.7396 0.4966 30657TIP3 H248546 2.913 -0.010 10.133 -0.1565 0.0363 -2.4525 30658TIP3 OH248547 1.624 6.193 13.106 0.0540 -0.4257 -0.3105 30658TIP3 H148548 1.666 6.151 13.181 3.0340 3.4673 0.5493 30658TIP3 H248549 1.682 6.174 13.032 -0.3065 -0.3756 -0.6086 30659TIP3 OH248550 3.465 11.712 0.216 -0.3790 -0.5250 -0.4945 30659TIP3 H148551 3.539 11.657 0.192 0.2990 0.8909 -1.8154 30659TIP3 H248552 3.493 11.801 0.195 -0.4160 0.7851 3.9521 30660TIP3 OH248553 8.826 5.697 8.697 0.3403 -0.5874 -0.3978 30660TIP3 H148554 8.870 5.780 8.678 -0.7142 -0.2692 -1.5944 30660TIP3 H248555 8.737 5.721 8.722 0.5507 -1.2722 1.1161 30661TIP3 OH248556 2.151 7.456 1.988 0.0183 0.5892 0.7521 30661TIP3 H148557 2.187 7.421 2.070 1.8383 0.9411 0.1455 30661TIP3 H248558 2.126 7.378 1.939 -0.3946 0.3424 1.3428 30662TIP3 OH248559 0.993 9.887 9.122 -0.4409 -0.2129 -0.6400 30662TIP3 H148560 0.991 9.803 9.076 1.1680 -0.9669 0.5829 30662TIP3 H248561 0.954 9.869 9.207 -0.6241 0.4300 -0.5804 30663TIP3 OH248562 10.753 9.562 4.451 0.3090 0.4098 -0.1313 30663TIP3 H148563 10.812 9.574 4.377 -1.4353 -2.7173 -2.2200 30663TIP3 H248564 10.666 9.582 4.417 -0.4488 -0.1522 1.3789 30664TIP3 OH248565 5.799 1.807 11.885 -0.5087 -0.0023 -0.1253 30664TIP3 H148566 5.803 1.797 11.980 0.3897 -0.6487 -0.2163 30664TIP3 H248567 5.862 1.743 11.852 -0.7468 0.2821 -1.1520 30665TIP3 OH248568 2.764 2.346 3.899 0.7438 -0.0933 0.0843 30665TIP3 H148569 2.713 2.372 3.822 -0.6431 0.2966 1.0835 30665TIP3 H248570 2.734 2.258 3.920 0.3068 0.2128 0.7977 30666TIP3 OH248571 6.188 7.437 2.105 0.9633 0.2485 0.2508 30666TIP3 H148572 6.184 7.459 2.198 -1.4596 -0.3104 0.3566 30666TIP3 H248573 6.153 7.514 2.060 -0.5444 -0.4898 0.0737 30667TIP3 OH248574 7.336 2.089 12.226 0.6265 -0.4453 0.2961 30667TIP3 H148575 7.400 2.049 12.167 -1.1606 -1.4384 -1.0663 30667TIP3 H248576 7.300 2.162 12.176 -1.0453 -1.4178 -0.0029 30668TIP3 OH248577 5.930 9.841 2.774 -0.0617 -0.3056 0.1797 30668TIP3 H148578 5.835 9.842 2.761 -0.3307 0.2201 1.8929 30668TIP3 H248579 5.967 9.845 2.686 -1.6291 1.3087 -0.4662 30669TIP3 OH248580 4.400 4.400 9.917 0.1848 -0.0762 0.6739 30669TIP3 H148581 4.319 4.412 9.867 0.4514 1.7706 0.6318 30669TIP3 H248582 4.377 4.429 10.006 1.0069 1.2493 0.4693 30670TIP3 OH248583 7.441 11.328 12.015 0.4567 0.1032 -0.3570 30670TIP3 H148584 7.359 11.335 12.064 0.5254 0.1601 -0.2526 30670TIP3 H248585 7.420 11.366 11.929 0.3421 0.0147 -0.3689 30671TIP3 OH248586 10.233 11.367 0.501 -0.8909 0.8083 0.1238 30671TIP3 H148587 10.144 11.335 0.507 -1.3109 2.0769 1.2905 30671TIP3 H248588 10.225 11.462 0.511 0.2517 1.4323 -3.2759 30672TIP3 OH248589 5.287 7.164 4.244 -0.5240 0.1215 -0.1082 30672TIP3 H148590 5.326 7.202 4.322 0.8612 0.4013 -0.8967 30672TIP3 H248591 5.354 7.174 4.176 -1.4033 -0.7559 -1.1568 30673TIP3 OH248592 4.598 1.736 1.576 0.0757 -0.0845 0.3401 30673TIP3 H148593 4.673 1.783 1.612 0.6016 -1.5266 1.2125 30673TIP3 H248594 4.522 1.779 1.615 0.4675 0.7970 0.1681 30674TIP3 OH248595 7.566 6.597 8.820 -0.3958 0.3698 -0.7273 30674TIP3 H148596 7.570 6.593 8.916 2.3531 -2.2469 -0.8017 30674TIP3 H248597 7.487 6.549 8.798 -0.8194 0.6046 0.2181 30675TIP3 OH248598 4.082 7.224 5.094 -0.3727 -0.0324 -0.1481 30675TIP3 H148599 4.060 7.292 5.030 1.9101 -0.2520 -1.2671 30675TIP3 H248600 4.024 7.150 5.071 -3.0616 1.4804 1.2463 30676TIP3 OH248601 2.331 5.134 2.208 0.3619 0.8042 -0.2816 30676TIP3 H148602 2.263 5.160 2.146 0.2798 0.5405 -0.3049 30676TIP3 H248603 2.392 5.207 2.209 0.7987 0.4788 -1.2936 30677TIP3 OH248604 8.632 2.694 3.226 -0.1080 -0.3203 -0.6993 30677TIP3 H148605 8.568 2.641 3.179 -0.5201 -0.0016 -0.5085 30677TIP3 H248606 8.660 2.639 3.299 -0.7270 -0.1855 -0.3541 30678TIP3 OH248607 7.492 9.689 4.270 0.5976 -0.5285 -0.1478 30678TIP3 H148608 7.532 9.605 4.247 -0.3527 -1.2593 0.7452 30678TIP3 H248609 7.399 9.676 4.252 0.6782 1.0877 -2.0582 30679TIP3 OH248610 10.614 0.345 12.613 -0.3161 -0.2911 0.2689 30679TIP3 H148611 10.632 0.420 12.556 -0.6034 1.3534 2.2286 30679TIP3 H248612 10.700 0.304 12.625 -0.1363 -0.2538 -0.7626 30680TIP3 OH248613 3.155 2.830 11.160 -0.4159 0.3365 -0.4472 30680TIP3 H148614 3.122 2.756 11.109 -2.0983 -0.0811 1.1217 30680TIP3 H248615 3.147 2.801 11.251 1.1351 1.5870 0.1376 30681TIP3 OH248616 8.697 6.661 9.035 0.5261 -0.4581 -0.2108 30681TIP3 H148617 8.725 6.644 8.945 -2.0937 -2.2063 -0.8148 30681TIP3 H248618 8.674 6.575 9.069 1.5791 0.1504 2.2526 30682TIP3 OH248619 4.517 3.014 2.209 -0.6077 0.2955 0.4315 30682TIP3 H148620 4.527 2.935 2.261 -0.7418 0.1160 0.1835 30682TIP3 H248621 4.503 3.084 2.274 0.7270 0.3246 0.7294 30683TIP3 OH248622 3.108 11.725 2.553 0.1010 0.0972 -0.4326 30683TIP3 H148623 3.044 11.744 2.622 -0.4453 0.0748 -0.9233 30683TIP3 H248624 3.193 11.740 2.594 -0.1830 5.2883 -1.1794 30684TIP3 OH248625 6.055 3.566 13.049 -0.4442 -0.7338 0.4028 30684TIP3 H148626 6.039 3.486 13.099 -1.4440 -1.3280 -0.8311 30684TIP3 H248627 5.968 3.604 13.035 -0.1748 -0.4869 -0.7190 30685TIP3 OH248628 2.022 11.673 1.668 0.0048 0.5349 0.3030 30685TIP3 H148629 2.085 11.600 1.677 -0.7260 -0.1286 0.1421 30685TIP3 H248630 2.076 11.747 1.640 1.1023 0.6057 2.3836 30686TIP3 OH248631 7.991 8.456 2.851 -0.1197 0.1247 0.5861 30686TIP3 H148632 8.029 8.522 2.794 -0.8446 0.4823 0.5078 30686TIP3 H248633 8.066 8.411 2.890 0.4195 -0.6574 -1.2460 30687TIP3 OH248634 8.437 2.425 9.318 -0.0807 0.3334 0.0020 30687TIP3 H148635 8.471 2.455 9.233 5.1368 0.3036 1.7069 30687TIP3 H248636 8.467 2.492 9.380 -1.4738 -0.9251 2.1548 30688TIP3 OH248637 11.774 8.358 2.523 0.6643 -0.1754 -0.0296 30688TIP3 H148638 11.798 8.441 2.564 1.0227 -0.4444 0.3040 30688TIP3 H248639 11.753 8.382 2.432 2.0839 0.0885 -0.3085 30689TIP3 OH248640 8.634 10.540 10.877 -0.0475 0.2512 -0.7479 30689TIP3 H148641 8.541 10.519 10.869 0.1867 -0.9835 -0.4385 30689TIP3 H248642 8.668 10.535 10.788 -0.0006 -0.7480 -0.6858 30690TIP3 OH248643 2.616 7.676 9.408 0.2284 -0.2536 0.3052 30690TIP3 H148644 2.575 7.590 9.401 0.3362 -0.3117 0.3753 30690TIP3 H248645 2.550 7.738 9.376 -0.3977 -0.2147 1.6001 30691TIP3 OH248646 2.041 6.290 0.999 -0.2720 -0.1084 0.3915 30691TIP3 H148647 2.082 6.205 0.980 -1.3136 -0.6032 0.3028 30691TIP3 H248648 2.013 6.323 0.913 -2.0744 -0.8374 0.6620 30692TIP3 OH248649 0.525 9.242 9.977 -0.1688 0.2991 0.4541 30692TIP3 H148650 0.603 9.249 10.032 0.2374 -1.4532 0.1760 30692TIP3 H248651 0.552 9.185 9.905 -1.6195 -0.1199 0.2122 30693TIP3 OH248652 2.735 9.128 9.788 0.1845 -0.0766 0.1230 30693TIP3 H148653 2.775 9.172 9.713 1.7200 1.4755 1.7690 30693TIP3 H248654 2.641 9.130 9.769 0.6056 -1.2650 -2.5159 30694TIP3 OH248655 10.372 2.817 0.282 0.2120 -0.1531 0.7335 30694TIP3 H148656 10.454 2.861 0.261 1.1692 -1.8179 0.8311 30694TIP3 H248657 10.346 2.774 0.200 1.0754 -2.1213 1.4202 30695TIP3 OH248658 8.765 10.067 12.227 0.2675 -0.6084 0.3308 30695TIP3 H148659 8.831 10.009 12.189 0.9640 -0.1198 0.7751 30695TIP3 H248660 8.788 10.154 12.193 0.8375 -0.1737 1.7449 30696TIP3 OH248661 9.060 1.084 12.407 -0.0951 0.6463 0.5284 30696TIP3 H148662 8.994 1.120 12.348 -0.2032 1.0684 0.9005 30696TIP3 H248663 9.044 0.990 12.406 -0.4671 0.7082 0.3351 30697TIP3 OH248664 2.709 10.838 12.719 0.0032 -0.4928 -0.0465 30697TIP3 H148665 2.654 10.764 12.744 -1.0026 0.0016 -0.7604 30697TIP3 H248666 2.734 10.878 12.802 -1.0523 -0.4820 0.2777 30698TIP3 OH248667 10.137 9.707 9.252 -0.0885 -0.0622 0.5521 30698TIP3 H148668 10.056 9.723 9.203 -0.9581 -0.8204 1.6653 30698TIP3 H248669 10.206 9.706 9.186 -0.8803 1.3321 -0.3423 30699TIP3 OH248670 5.909 2.374 10.440 -0.0960 0.2919 0.1823 30699TIP3 H148671 5.834 2.340 10.490 0.2413 0.7996 1.0605 30699TIP3 H248672 5.907 2.469 10.456 -0.1509 0.5059 -1.0257 30700TIP3 OH248673 8.047 9.265 0.145 0.1336 0.0375 -0.3551 30700TIP3 H148674 7.997 9.282 0.065 -0.9717 0.2064 0.3506 30700TIP3 H248675 8.088 9.349 0.165 0.0179 0.1238 -0.4770 30701TIP3 OH248676 9.859 3.946 7.571 0.1506 0.1252 -0.3411 30701TIP3 H148677 9.912 4.001 7.629 -1.4647 1.1955 0.1931 30701TIP3 H248678 9.788 3.915 7.627 -0.7829 0.1926 -1.4691 30702TIP3 OH248679 6.018 8.739 4.150 -0.3822 -0.2894 0.3426 30702TIP3 H148680 6.099 8.789 4.158 -0.4753 -0.2214 0.9002 30702TIP3 H248681 6.030 8.664 4.209 -0.9245 -0.0034 0.8330 30703TIP3 OH248682 3.127 3.952 3.440 -0.1214 0.3389 0.7065 30703TIP3 H148683 3.202 4.011 3.449 0.7904 -0.6031 -0.4353 30703TIP3 H248684 3.093 3.942 3.529 -0.9507 3.3451 0.8305 30704TIP3 OH248685 1.983 2.230 3.221 -0.5859 -0.3927 0.1512 30704TIP3 H148686 2.023 2.285 3.154 1.9879 -2.2645 0.0261 30704TIP3 H248687 2.009 2.269 3.304 0.0853 -0.6134 0.0515 30705TIP3 OH248688 5.805 2.280 0.992 -0.0173 -0.0522 -0.6979 30705TIP3 H148689 5.803 2.224 0.914 0.3620 -2.5039 0.9299 30705TIP3 H248690 5.725 2.257 1.039 0.5635 0.1521 0.4182 30706TIP3 OH248691 8.107 8.350 8.995 0.1677 -0.4652 -0.6416 30706TIP3 H148692 8.073 8.271 9.036 1.4246 -0.8200 -0.2423 30706TIP3 H248693 8.039 8.376 8.933 -0.5729 -1.4432 -0.2642 30707TIP3 OH248694 0.770 5.352 11.729 0.1240 0.1109 -0.1290 30707TIP3 H148695 0.796 5.385 11.815 0.5183 -0.3229 -0.0770 30707TIP3 H248696 0.829 5.396 11.667 -0.0151 0.2586 -0.1571 30708TIP3 OH248697 10.859 2.757 2.858 -0.4999 -0.3882 0.5856 30708TIP3 H148698 10.914 2.798 2.791 -1.2957 0.5955 0.5210 30708TIP3 H248699 10.835 2.672 2.819 0.2919 -0.4793 0.2764 30709TIP3 OH248700 11.761 3.556 10.236 -0.2293 0.0886 -0.0000 30709TIP3 H148701 11.678 3.510 10.224 -0.3559 0.3942 -0.3378 30709TIP3 H248702 11.811 3.535 10.157 1.5856 -3.2290 1.8244 30710TIP3 OH248703 1.416 3.601 10.923 0.1677 0.1153 0.6243 30710TIP3 H148704 1.359 3.553 10.864 -0.2092 0.1174 0.9832 30710TIP3 H248705 1.504 3.589 10.887 0.1378 -1.2451 0.9666 30711TIP3 OH248706 8.750 3.046 9.438 -0.1898 0.0259 -0.1326 30711TIP3 H148707 8.802 3.004 9.507 -1.4812 -2.9609 -0.7941 30711TIP3 H248708 8.692 3.105 9.485 0.5658 -0.1519 1.0793 30712TIP3 OH248709 2.706 5.864 0.369 -0.0541 -0.2422 -0.2698 30712TIP3 H148710 2.637 5.893 0.428 0.3510 0.9079 -0.3408 30712TIP3 H248711 2.669 5.873 0.281 -0.7714 -2.2544 -0.2325 30713TIP3 OH248712 2.228 3.984 1.244 -0.5130 -0.4380 0.0606 30713TIP3 H148713 2.140 4.019 1.239 -0.8045 -1.2209 -0.4657 30713TIP3 H248714 2.285 4.061 1.241 -1.1309 -0.0129 -1.1541 30714TIP3 OH248715 0.391 8.427 2.281 -0.3638 0.3049 0.4369 30714TIP3 H148716 0.346 8.512 2.290 3.2021 2.6129 -1.2892 30714TIP3 H248717 0.429 8.411 2.367 -2.1651 -0.3318 1.1596 30715TIP3 OH248718 9.235 3.615 1.280 -0.1212 -0.1353 -0.0849 30715TIP3 H148719 9.207 3.638 1.369 1.0674 -0.1092 0.2958 30715TIP3 H248720 9.158 3.573 1.241 -0.6926 -0.0439 0.9141 30716TIP3 OH248721 8.492 5.215 9.954 -0.3167 0.2382 0.3419 30716TIP3 H148722 8.526 5.173 9.875 3.4758 3.0102 0.1984 30716TIP3 H248723 8.474 5.143 10.014 2.5819 -1.7979 -0.9889 30717TIP3 OH248724 5.622 6.413 9.723 0.1301 0.2190 -0.1000 30717TIP3 H148725 5.599 6.409 9.630 -1.2201 0.8121 0.1845 30717TIP3 H248726 5.606 6.324 9.755 0.8058 -0.0464 -0.4512 30718TIP3 OH248727 10.407 7.676 11.615 0.7803 0.5229 -0.3668 30718TIP3 H148728 10.438 7.653 11.703 0.0462 -0.4493 -0.3409 30718TIP3 H248729 10.485 7.707 11.570 1.4916 -0.4465 0.1579 30719TIP3 OH248730 6.043 2.234 3.224 0.6670 -0.5693 0.2713 30719TIP3 H148731 5.970 2.172 3.223 -1.0339 1.3701 0.3620 30719TIP3 H248732 6.049 2.265 3.133 1.4684 -0.7841 0.2406 30720TIP3 OH248733 2.192 0.213 3.489 -0.1366 -0.3982 0.1915 30720TIP3 H148734 2.222 0.132 3.446 -0.8477 -0.6054 0.0712 30720TIP3 H248735 2.132 0.252 3.426 0.1131 0.1665 0.3036 30721TIP3 OH248736 0.984 6.664 10.715 -0.2477 0.5359 0.6907 30721TIP3 H148737 0.975 6.738 10.654 -3.8125 -1.3643 -1.3934 30721TIP3 H248738 0.905 6.668 10.769 1.3130 0.2907 3.1662 30722TIP3 OH248739 7.186 8.937 4.004 0.4116 0.2867 0.5618 30722TIP3 H148740 7.151 8.961 4.090 0.1392 0.2930 0.4499 30722TIP3 H248741 7.195 9.019 3.957 1.3768 0.3753 0.8846 30723TIP3 OH248742 9.053 11.530 4.038 -0.1657 0.3296 0.1166 30723TIP3 H148743 9.050 11.444 3.996 -0.0166 -0.8365 2.3205 30723TIP3 H248744 8.974 11.533 4.092 0.1004 1.3534 0.4760 30724TIP3 OH248745 7.708 0.442 3.466 0.2852 0.2334 0.0280 30724TIP3 H148746 7.628 0.418 3.420 0.7549 -2.4538 0.4514 30724TIP3 H248747 7.770 0.464 3.396 -0.0223 -0.3987 -0.4498 30725TIP3 OH248748 9.567 1.493 10.378 0.3383 0.0905 0.1036 30725TIP3 H148749 9.496 1.534 10.329 2.1672 0.3954 -2.4944 30725TIP3 H248750 9.620 1.566 10.408 0.3667 -0.1940 0.7569 30726TIP3 OH248751 8.600 5.063 8.688 0.7025 0.3812 -0.0801 30726TIP3 H148752 8.558 5.085 8.772 -0.9337 0.0845 -0.7781 30726TIP3 H248753 8.550 5.113 8.623 1.2262 -0.2516 -0.9861 30727TIP3 OH248754 7.038 0.755 4.006 0.3386 0.3960 0.0040 30727TIP3 H148755 6.981 0.698 3.956 1.6785 0.0880 -1.2500 30727TIP3 H248756 7.039 0.718 4.094 0.5352 -1.0400 -0.5823 30728TIP3 OH248757 10.960 8.493 3.072 0.6418 0.3898 -0.1930 30728TIP3 H148758 11.009 8.536 3.143 1.3191 -0.7526 0.0610 30728TIP3 H248759 10.873 8.479 3.108 0.8790 0.1404 0.2936 30729TIP3 OH248760 8.960 1.823 12.111 0.4417 -0.1977 -0.1417 30729TIP3 H148761 9.047 1.825 12.152 0.0862 -3.4000 1.0498 30729TIP3 H248762 8.899 1.838 12.183 -0.0681 0.8222 -0.7603 30730TIP3 OH248763 1.752 1.682 3.711 -0.2941 0.8927 -0.4847 30730TIP3 H148764 1.695 1.644 3.644 -1.2438 0.4121 0.5599 30730TIP3 H248765 1.838 1.643 3.695 -0.4550 0.9772 -1.5667 30731TIP3 OH248766 2.323 3.107 2.299 0.4997 0.1690 -0.5218 30731TIP3 H148767 2.276 3.101 2.382 0.4672 -0.4044 -0.5784 30731TIP3 H248768 2.381 3.183 2.309 1.9119 -1.0277 0.7409 30732TIP3 OH248769 0.644 9.219 1.275 -0.1165 -0.2512 -0.9287 30732TIP3 H148770 0.609 9.306 1.254 -2.1033 -0.9020 -0.5527 30732TIP3 H248771 0.685 9.189 1.194 -0.4437 0.5622 -1.4052 30733TIP3 OH248772 0.216 4.848 1.056 0.6730 0.1551 -0.5408 30733TIP3 H148773 0.139 4.877 1.007 0.1820 0.7901 0.5808 30733TIP3 H248774 0.275 4.924 1.056 1.0619 -0.1439 -0.9190 30734TIP3 OH248775 2.016 3.163 9.189 -0.0443 0.3379 -0.0423 30734TIP3 H148776 2.009 3.167 9.284 -4.3745 1.9554 -0.1634 30734TIP3 H248777 1.954 3.095 9.163 0.4366 0.4953 -1.7187 30735TIP3 OH248778 7.082 9.059 4.237 0.4069 0.1765 0.2297 30735TIP3 H148779 6.988 9.045 4.246 0.3805 -0.9663 -1.2902 30735TIP3 H248780 7.094 9.153 4.249 -0.2462 -0.1208 5.1089 30736TIP3 OH248781 9.094 7.042 9.487 -0.5240 0.3191 0.4434 30736TIP3 H148782 9.146 6.985 9.543 1.0265 0.6631 -0.5916 30736TIP3 H248783 9.081 7.122 9.539 -0.9323 -0.1565 1.0962 30737TIP3 OH248784 5.265 3.320 1.159 -0.2365 -0.0070 0.7124 30737TIP3 H148785 5.203 3.262 1.114 -0.5997 0.2252 0.9021 30737TIP3 H248786 5.348 3.308 1.113 -0.2340 -0.8909 0.9296 30738TIP3 OH248787 3.128 6.709 1.141 -0.3389 -0.1376 0.1498 30738TIP3 H148788 3.156 6.658 1.216 -1.6956 -0.9728 0.1194 30738TIP3 H248789 3.047 6.752 1.170 -0.6205 -0.0938 -0.6756 30739TIP3 OH248790 1.761 0.157 9.311 0.1332 0.5693 -0.2354 30739TIP3 H148791 1.758 0.063 9.332 -0.4126 0.5783 -0.2644 30739TIP3 H248792 1.854 0.178 9.309 0.2928 -0.1628 -1.0627 30740TIP3 OH248793 2.655 2.002 4.229 -0.3974 -0.2202 -0.2229 30740TIP3 H148794 2.568 1.965 4.245 -0.8153 1.1248 0.7437 30740TIP3 H248795 2.659 2.012 4.133 -1.1972 -0.5338 -0.2986 30741TIP3 OH248796 11.259 2.060 1.532 -0.2779 -0.1796 -0.2500 30741TIP3 H148797 11.240 1.978 1.487 -0.2921 -1.3040 1.7014 30741TIP3 H248798 11.176 2.107 1.532 -0.2392 -0.0771 -1.4955 30742TIP3 OH248799 6.450 1.244 2.050 -0.0425 -0.0675 0.0892 30742TIP3 H148800 6.527 1.285 2.089 0.2154 0.6041 -1.0817 30742TIP3 H248801 6.393 1.317 2.028 0.1227 -0.3682 -1.4101 30743TIP3 OH248802 9.855 -0.002 3.989 -0.6199 0.2826 -0.9159 30743TIP3 H148803 9.832 0.091 3.994 2.0742 1.0071 -0.4694 30743TIP3 H248804 9.857 -0.031 4.080 -1.8709 -0.3604 -1.0773 30744TIP3 OH248805 9.162 2.605 12.178 0.0800 -0.1511 0.2580 30744TIP3 H148806 9.224 2.557 12.124 1.2214 -1.4413 2.5630 30744TIP3 H248807 9.081 2.608 12.126 1.0941 -1.3402 -1.4460 30745TIP3 OH248808 2.082 8.013 12.561 -0.3951 -0.4070 -0.5266 30745TIP3 H148809 1.994 7.977 12.572 0.1017 -1.9940 -1.4342 30745TIP3 H248810 2.124 8.000 12.646 -0.5995 -0.8916 -0.4983 30746TIP3 OH248811 0.018 6.744 11.481 0.0039 -0.6044 -0.7950 30746TIP3 H148812 -0.050 6.800 11.517 0.2865 -0.0736 -1.0771 30746TIP3 H248813 0.100 6.780 11.515 0.0675 -2.2335 0.8971 30747TIP3 OH248814 11.766 8.040 0.089 -1.0588 -0.0292 -0.1128 30747TIP3 H148815 11.715 8.117 0.114 -1.0175 0.2033 -0.7448 30747TIP3 H248816 11.789 8.054 -0.003 -0.2251 -0.3335 0.0340 30748TIP3 OH248817 9.984 9.383 2.651 -0.2570 -0.3130 -0.6596 30748TIP3 H148818 10.047 9.345 2.712 -0.5476 1.8630 1.1545 30748TIP3 H248819 9.900 9.377 2.697 -0.9085 -0.6661 -1.8505 30749TIP3 OH248820 5.087 6.459 12.034 0.7913 0.0147 -0.1309 30749TIP3 H148821 5.105 6.422 12.121 -1.8713 -1.8874 -0.2565 30749TIP3 H248822 5.045 6.543 12.052 -1.4266 -1.1719 0.5959 30750TIP3 OH248823 1.452 6.222 10.560 0.2720 -0.0435 -1.4814 30750TIP3 H148824 1.375 6.247 10.612 0.4909 -0.9854 -0.6620 30750TIP3 H248825 1.495 6.154 10.613 1.2000 -0.1349 -2.3264 30751TIP3 OH248826 8.010 0.382 9.971 -0.5560 -0.4309 -0.0230 30751TIP3 H148827 7.956 0.415 9.899 -0.4005 1.0496 0.5042 30751TIP3 H248828 7.970 0.418 10.050 0.5068 -0.2506 0.4595 30752TIP3 OH248829 4.109 10.217 0.864 -0.2352 0.7239 -0.2521 30752TIP3 H148830 4.189 10.177 0.898 -0.3037 1.0667 0.3390 30752TIP3 H248831 4.117 10.210 0.769 0.4594 0.6808 -0.1981 30753TIP3 OH248832 7.450 11.351 10.279 -0.0243 0.1677 0.0419 30753TIP3 H148833 7.384 11.396 10.332 0.0888 0.4762 -0.0789 30753TIP3 H248834 7.401 11.281 10.235 -0.2025 0.1767 0.2218 30754TIP3 OH248835 10.901 6.956 12.550 -0.4684 -0.5256 0.0628 30754TIP3 H148836 10.948 6.912 12.479 -0.0976 -0.4177 0.2376 30754TIP3 H248837 10.890 7.046 12.520 -0.4320 -0.5141 0.0842 30755TIP3 OH248838 3.394 0.927 8.756 0.1497 -0.6309 0.2775 30755TIP3 H148839 3.310 0.971 8.742 -0.1852 -1.0948 0.7901 30755TIP3 H248840 3.432 0.920 8.669 0.3878 1.0177 0.2285 30756TIP3 OH248841 8.488 9.895 1.742 0.5646 -0.1763 0.1832 30756TIP3 H148842 8.439 9.819 1.711 -0.1981 1.0951 -1.9324 30756TIP3 H248843 8.440 9.923 1.821 -0.3570 -0.6818 -0.1810 30757TIP3 OH248844 3.397 5.976 9.234 0.4168 -0.1204 0.1780 30757TIP3 H148845 3.440 5.912 9.176 -0.1668 -0.5546 0.2199 30757TIP3 H248846 3.464 5.998 9.298 0.8399 -0.1822 -0.2319 30758TIP3 OH248847 11.298 9.651 2.960 -0.6105 0.2409 -0.4720 30758TIP3 H148848 11.248 9.575 2.989 0.7086 -0.5577 -0.2324 30758TIP3 H248849 11.386 9.637 2.995 -0.7818 2.8935 1.4026 30759TIP3 OH248850 -0.023 5.204 1.980 0.1943 -0.2050 0.0392 30759TIP3 H148851 0.060 5.179 2.021 0.7775 -1.8343 -1.9364 30759TIP3 H248852 -0.016 5.170 1.891 -2.2914 0.3319 -0.4240 30760TIP3 OH248853 11.572 4.690 1.728 -0.2627 -0.0380 -0.4688 30760TIP3 H148854 11.528 4.724 1.650 -0.3854 1.5798 0.2546 30760TIP3 H248855 11.617 4.766 1.765 -1.8280 -0.2313 2.1032 30761TIP3 OH248856 9.171 7.682 3.579 -0.4198 -0.0130 0.2214 30761TIP3 H148857 9.185 7.721 3.493 -0.8007 -1.0764 -0.3440 30761TIP3 H248858 9.209 7.594 3.572 -1.6409 -0.6039 0.7007 30762TIP3 OH248859 9.422 2.640 2.480 0.0269 -0.3211 0.7270 30762TIP3 H148860 9.441 2.618 2.571 -0.5633 -0.2062 0.8820 30762TIP3 H248861 9.328 2.626 2.471 -0.1179 0.7457 0.4485 30763TIP3 OH248862 8.409 7.073 4.368 -0.1533 -0.5033 -0.5477 30763TIP3 H148863 8.392 7.052 4.460 -2.6611 0.0383 -0.7928 30763TIP3 H248864 8.427 7.167 4.368 -2.6225 0.0384 -0.7783 30764TIP3 OH248865 8.149 10.192 1.126 -0.2663 0.1855 -0.0361 30764TIP3 H148866 8.226 10.165 1.075 -0.7912 -1.6394 0.0716 30764TIP3 H248867 8.094 10.238 1.063 0.8482 1.4720 -0.1317 30765TIP3 OH248868 9.028 6.671 0.160 -0.0056 -0.0611 -0.3672 30765TIP3 H148869 8.996 6.705 0.076 -1.7632 -1.0278 -0.1346 30765TIP3 H248870 8.983 6.723 0.226 -0.4118 -0.8208 -0.0313 30766TIP3 OH248871 10.101 11.534 1.428 0.2486 -0.1308 0.2144 30766TIP3 H148872 10.049 11.454 1.425 0.3318 -0.1683 -0.2094 30766TIP3 H248873 10.109 11.561 1.337 -0.2178 0.6397 0.3899 30767TIP3 OH248874 5.404 0.975 0.560 0.0617 -0.1194 0.1973 30767TIP3 H148875 5.333 1.038 0.576 0.2724 0.3648 -0.6972 30767TIP3 H248876 5.463 0.987 0.633 -0.8833 -0.6815 1.0735 30768TIP3 OH248877 2.859 2.321 2.909 -0.1563 -0.6523 -0.7755 30768TIP3 H148878 2.893 2.343 2.822 2.0022 0.3328 0.2415 30768TIP3 H248879 2.836 2.405 2.947 -0.8332 -1.0565 -0.2743 30769TIP3 OH248880 9.758 3.316 9.725 0.0973 0.4451 0.3649 30769TIP3 H148881 9.668 3.344 9.710 1.0791 3.1453 -1.3803 30769TIP3 H248882 9.753 3.221 9.732 -2.8140 0.4704 -0.1310 30770TIP3 OH248883 7.022 4.341 11.890 0.1353 0.1566 -0.0206 30770TIP3 H148884 6.988 4.257 11.921 0.5190 0.1056 0.2655 30770TIP3 H248885 7.015 4.399 11.966 1.1835 0.0005 0.2108 30771TIP3 OH248886 3.625 3.955 12.449 -0.0977 0.0139 0.1810 30771TIP3 H148887 3.572 3.952 12.529 0.4574 0.6360 0.5856 30771TIP3 H248888 3.629 4.048 12.428 0.0586 -0.1183 -0.3766 30772TIP3 OH248889 9.175 4.506 2.194 0.0725 -0.3150 0.4310 30772TIP3 H148890 9.216 4.435 2.244 -0.6423 -0.5135 0.7389 30772TIP3 H248891 9.108 4.463 2.141 1.0276 -0.1621 -0.9760 30773TIP3 OH248892 9.611 11.780 8.641 -0.9079 -0.0824 0.0718 30773TIP3 H148893 9.559 11.705 8.612 -0.8504 -0.7079 1.4969 30773TIP3 H248894 9.697 11.743 8.662 -0.8507 0.3919 0.7034 30774TIP3 OH248895 0.563 2.331 11.673 0.3220 -0.2519 0.5236 30774TIP3 H148896 0.558 2.333 11.768 -0.2218 -2.5517 0.6214 30774TIP3 H248897 0.558 2.422 11.646 -1.9939 0.3359 2.6010 30775TIP3 OH248898 5.556 2.884 1.704 0.8563 -0.1345 0.0009 30775TIP3 H148899 5.551 2.851 1.794 -3.1348 1.0729 0.3992 30775TIP3 H248900 5.528 2.975 1.710 1.6196 0.3211 -2.3654 30776TIP3 OH248901 5.755 0.916 11.674 -0.3267 0.2269 0.3892 30776TIP3 H148902 5.771 0.894 11.582 -0.9730 1.8688 -0.1584 30776TIP3 H248903 5.842 0.939 11.708 -0.2924 1.1783 -0.2895 30777TIP3 OH248904 1.569 5.506 2.096 -0.4444 0.3306 -0.4173 30777TIP3 H148905 1.662 5.509 2.118 0.0858 -0.0342 -2.4268 30777TIP3 H248906 1.531 5.450 2.164 1.0459 -0.6073 -0.2962 30778TIP3 OH248907 11.335 6.586 12.361 -0.4450 -0.0704 -0.5034 30778TIP3 H148908 11.318 6.573 12.268 1.9000 -0.8532 -0.8872 30778TIP3 H248909 11.341 6.497 12.397 0.5647 0.1879 -0.0095 30779TIP3 OH248910 10.690 4.725 8.086 -0.1173 0.3602 0.4707 30779TIP3 H148911 10.759 4.791 8.095 0.0522 0.3948 -0.8401 30779TIP3 H248912 10.695 4.697 7.994 0.5613 -2.3136 1.2346 30780TIP3 OH248913 5.596 4.500 4.491 -0.1393 -0.1830 0.0996 30780TIP3 H148914 5.573 4.493 4.584 -0.1539 -1.0036 0.0379 30780TIP3 H248915 5.558 4.584 4.464 -1.2000 -0.5086 0.5318 30781TIP3 OH248916 1.587 4.802 5.023 -0.1689 0.5505 0.1589 30781TIP3 H148917 1.575 4.749 5.102 0.3282 -0.1222 -0.2091 30781TIP3 H248918 1.639 4.877 5.052 -1.4426 1.2114 0.8246 30782TIP3 OH248919 10.353 7.234 8.293 0.1914 0.0295 0.2641 30782TIP3 H148920 10.364 7.213 8.200 -1.6698 -3.5024 0.6713 30782TIP3 H248921 10.431 7.197 8.335 1.5618 2.5494 0.1160 30783TIP3 OH248922 5.864 10.510 10.355 0.1935 -0.0909 -0.4200 30783TIP3 H148923 5.939 10.524 10.413 1.1552 1.3685 -1.9352 30783TIP3 H248924 5.896 10.534 10.268 -1.8774 0.0279 -1.2070 30784TIP3 OH248925 3.373 5.356 0.555 0.0968 0.1805 -0.6388 30784TIP3 H148926 3.390 5.332 0.464 -1.2268 0.3030 -0.9294 30784TIP3 H248927 3.459 5.379 0.589 0.4694 1.1714 -2.1606 30785TIP3 OH248928 3.395 0.438 10.656 -0.2603 0.4624 -0.0361 30785TIP3 H148929 3.380 0.523 10.697 -0.5812 -0.5710 2.1381 30785TIP3 H248930 3.490 0.428 10.655 -0.2361 0.6931 0.0331 30786TIP3 OH248931 11.118 7.080 1.965 0.0192 -0.8147 -0.0430 30786TIP3 H148932 11.164 7.160 1.940 0.8757 0.3191 4.2445 30786TIP3 H248933 11.026 7.099 1.947 0.1317 1.5023 1.4183 30787TIP3 OH248934 9.383 2.040 12.128 -0.1194 0.2099 0.2420 30787TIP3 H148935 9.311 1.997 12.082 -0.3668 2.0108 -1.1712 30787TIP3 H248936 9.395 1.988 12.207 -0.9034 -1.9522 -0.9686 30788TIP3 OH248937 4.336 9.543 11.338 -0.3319 0.1824 0.2188 30788TIP3 H148938 4.302 9.471 11.286 0.6869 -0.7372 0.7772 30788TIP3 H248939 4.339 9.510 11.428 1.4074 0.3974 0.2925 30789TIP3 OH248940 0.501 8.419 9.762 0.3258 -0.7821 -0.0844 30789TIP3 H148941 0.460 8.485 9.817 1.8240 -0.7928 1.1250 30789TIP3 H248942 0.511 8.461 9.676 0.1127 0.1040 0.3206 30790TIP3 OH248943 8.682 10.064 1.642 0.7809 -0.1654 0.4500 30790TIP3 H148944 8.673 10.147 1.688 1.4412 -0.1669 0.5919 30790TIP3 H248945 8.617 10.007 1.683 -2.7188 1.3905 -2.3580 30791TIP3 OH248946 4.214 10.255 0.215 0.2567 0.1180 0.3690 30791TIP3 H148947 4.126 10.291 0.226 0.3110 0.4006 -0.0733 30791TIP3 H248948 4.272 10.331 0.223 0.2392 0.5940 -2.8081 30792TIP3 OH248949 0.216 3.866 10.982 0.3333 0.6807 -0.3132 30792TIP3 H148950 0.132 3.898 11.014 0.8269 1.0322 0.6592 30792TIP3 H248951 0.246 3.934 10.922 -0.8470 -0.2300 -2.0422 30793TIP3 OH248952 7.449 8.710 12.388 -0.9036 -0.1564 0.0637 30793TIP3 H148953 7.470 8.708 12.294 -0.5572 0.9035 0.1042 30793TIP3 H248954 7.355 8.726 12.391 -1.6688 -3.7950 -0.1062 30794TIP3 OH248955 5.446 8.791 0.367 0.0131 -0.2996 0.4785 30794TIP3 H148956 5.417 8.860 0.307 0.4553 -1.6415 -1.3541 30794TIP3 H248957 5.520 8.830 0.413 0.2722 0.4508 -0.5332 30795TIP3 OH248958 0.843 10.597 4.520 -0.4516 0.3409 -0.5886 30795TIP3 H148959 0.860 10.517 4.569 1.1612 0.3753 -1.0397 30795TIP3 H248960 0.748 10.610 4.526 -0.5462 -0.8137 0.6882 30796TIP3 OH248961 9.145 11.182 4.498 0.8470 0.4230 -0.0389 30796TIP3 H148962 9.054 11.213 4.505 0.6094 1.1746 -4.0247 30796TIP3 H248963 9.137 11.087 4.482 1.0244 -0.0740 2.4676 30797TIP3 OH248964 0.880 4.929 9.043 -0.4550 0.5631 0.5198 30797TIP3 H148965 0.934 4.902 9.117 0.6566 2.3712 0.4152 30797TIP3 H248966 0.913 4.877 8.969 0.2069 0.6446 0.7526 30798TIP3 OH248967 11.095 9.729 8.801 -0.0361 0.2192 0.2273 30798TIP3 H148968 11.015 9.736 8.852 0.4069 1.3792 0.8092 30798TIP3 H248969 11.138 9.815 8.811 0.1685 0.4340 -1.9400 30799TIP3 OH248970 8.904 2.127 1.827 -0.1352 0.5085 0.8683 30799TIP3 H148971 8.882 2.089 1.912 0.6266 -1.3819 0.2783 30799TIP3 H248972 8.823 2.123 1.777 0.0143 -0.7498 0.6979 30800TIP3 OH248973 8.757 4.834 10.509 0.3414 0.5668 0.6523 30800TIP3 H148974 8.781 4.924 10.534 1.0124 1.7385 -3.4516 30800TIP3 H248975 8.664 4.840 10.485 0.7501 0.5699 -1.0083 30801TIP3 OH248976 8.607 5.557 11.632 0.3486 0.2263 0.1024 30801TIP3 H148977 8.554 5.613 11.689 1.0012 0.0015 0.9412 30801TIP3 H248978 8.697 5.580 11.653 0.6017 0.5573 -1.2725 30802TIP3 OH248979 10.554 3.334 2.024 0.3132 0.7312 -0.2434 30802TIP3 H148980 10.580 3.292 2.106 -1.2271 -3.0355 -1.4849 30802TIP3 H248981 10.620 3.306 1.961 -0.0399 1.3354 -0.8901 30803TIP3 OH248982 4.830 9.412 3.811 0.2680 -0.3695 -0.4946 30803TIP3 H148983 4.884 9.333 3.812 -0.3345 -0.7843 0.6706 30803TIP3 H248984 4.741 9.381 3.825 0.1304 0.5560 0.9601 30804TIP3 OH248985 7.357 11.225 4.427 -0.4880 -0.3024 0.0661 30804TIP3 H148986 7.318 11.292 4.484 0.0157 0.0130 0.0468 30804TIP3 H248987 7.413 11.274 4.367 -1.9420 -0.4883 -1.5427 30805TIP3 OH248988 0.970 11.293 9.925 -0.3365 0.5662 0.1203 30805TIP3 H148989 0.971 11.388 9.933 1.2885 0.6577 -0.7345 30805TIP3 H248990 0.896 11.275 9.867 -0.4691 1.3288 0.0364 30806TIP3 OH248991 2.807 7.885 12.849 -0.0970 -0.1263 -0.2462 30806TIP3 H148992 2.835 7.944 12.919 -1.1858 -1.4709 1.3992 30806TIP3 H248993 2.800 7.799 12.891 0.2431 -1.2110 -2.2755 30807TIP3 OH248994 7.961 6.198 3.200 0.5721 0.0934 0.8452 30807TIP3 H148995 7.977 6.107 3.227 1.0810 0.3246 1.3517 30807TIP3 H248996 7.887 6.226 3.253 -2.4365 -1.3078 -2.2333 30808TIP3 OH248997 6.603 3.579 11.763 -0.5864 -0.7733 0.0583 30808TIP3 H148998 6.678 3.521 11.776 -0.6362 -1.0393 -0.8179 30808TIP3 H248999 6.635 3.648 11.705 -0.9873 -0.8342 -0.2417 30809TIP3 OH249000 5.811 10.645 11.750 -0.0921 0.1783 0.4084 30809TIP3 H149001 5.860 10.715 11.705 -0.8908 -0.4654 -1.5605 30809TIP3 H249002 5.876 10.604 11.806 1.4824 -0.1021 -1.4848 30810TIP3 OH249003 8.708 10.787 1.009 -0.0712 0.3969 0.0925 30810TIP3 H149004 8.748 10.735 1.079 0.6863 0.0389 -0.5955 30810TIP3 H249005 8.635 10.732 0.978 0.6887 -0.2567 -0.5901 30811TIP3 OH249006 11.756 6.921 9.814 -0.2472 0.2653 0.3161 30811TIP3 H149007 11.830 6.981 9.805 -0.1342 0.0797 0.0139 30811TIP3 H249008 11.727 6.903 9.725 1.1978 -1.9623 0.1985 30812TIP3 OH249009 4.129 10.770 3.256 -0.1484 -0.0655 -0.6770 30812TIP3 H149010 4.064 10.833 3.289 0.8221 2.5143 -3.2251 30812TIP3 H249011 4.077 10.697 3.224 -1.5331 0.4411 0.3226 30813TIP3 OH249012 2.564 9.568 2.068 0.2540 0.3514 0.4137 30813TIP3 H149013 2.533 9.480 2.089 -1.0357 0.8021 0.5038 30813TIP3 H249014 2.583 9.566 1.974 1.4709 -0.3560 0.6517 30814TIP3 OH249015 8.130 10.752 0.051 0.0005 -0.3427 -0.3069 30814TIP3 H149016 8.045 10.795 0.044 0.5436 0.7438 -0.6411 30814TIP3 H249017 8.177 10.781 -0.028 1.0308 -0.0809 0.3803 30815TIP3 OH249018 4.551 2.872 9.771 0.5646 -0.0127 -0.0510 30815TIP3 H149019 4.612 2.944 9.788 1.2531 -0.2453 -1.4310 30815TIP3 H249020 4.560 2.814 9.847 1.3050 0.4616 0.2281 30816TIP3 OH249021 5.805 4.370 9.815 -0.6522 -0.3213 0.3581 30816TIP3 H149022 5.858 4.332 9.745 -0.6919 -0.3216 0.3282 30816TIP3 H249023 5.768 4.294 9.861 -2.3604 -0.3463 -0.9335 30817TIP3 OH249024 6.343 6.909 12.641 0.6102 -0.5740 0.7263 30817TIP3 H149025 6.307 6.983 12.691 -0.1661 0.3753 -1.1497 30817TIP3 H249026 6.278 6.840 12.650 -0.3677 0.1769 -0.3326 30818TIP3 OH249027 11.156 2.725 1.611 -0.7898 0.1946 0.1072 30818TIP3 H149028 11.151 2.814 1.646 0.0001 0.5583 -0.6640 30818TIP3 H249029 11.065 2.700 1.596 -0.9826 1.2423 -0.5901 30819TIP3 OH249030 10.887 10.394 10.375 0.2407 0.1903 -0.9669 30819TIP3 H149031 10.871 10.427 10.464 2.3675 0.4313 -0.6331 30819TIP3 H249032 10.857 10.303 10.378 0.7152 0.0574 0.1420 30820TIP3 OH249033 3.279 2.921 0.508 0.3125 -0.3775 -0.6855 30820TIP3 H149034 3.217 2.865 0.556 0.7443 0.0518 0.4019 30820TIP3 H249035 3.350 2.935 0.570 0.0249 1.7256 -0.7774 30821TIP3 OH249036 0.474 7.929 2.062 -0.1173 0.1003 0.1086 30821TIP3 H149037 0.480 7.953 2.154 -0.6503 -0.5115 0.3047 30821TIP3 H249038 0.552 7.969 2.022 -0.0921 0.6971 0.7437 30822TIP3 OH249039 3.417 5.364 4.458 -0.2524 -0.1345 -0.7309 30822TIP3 H149040 3.354 5.436 4.449 -0.7987 -0.5491 -0.3279 30822TIP3 H249041 3.495 5.405 4.497 -1.5465 -0.2075 2.2522 30823TIP3 OH249042 8.380 10.383 4.013 0.3410 -0.1287 -0.0246 30823TIP3 H149043 8.467 10.372 4.050 -0.0621 1.8592 1.7448 30823TIP3 H249044 8.385 10.466 3.965 -0.3089 -0.5459 -0.8515 30824TIP3 OH249045 4.160 8.569 2.211 -0.1100 0.2846 -0.4507 30824TIP3 H149046 4.202 8.491 2.247 0.4674 -0.1179 -1.9134 30824TIP3 H249047 4.227 8.638 2.218 -0.4950 0.5822 0.5102 30825TIP3 OH249048 1.428 5.282 12.332 -0.2863 -0.3503 0.3472 30825TIP3 H149049 1.431 5.204 12.276 -1.2407 -0.0476 -0.1508 30825TIP3 H249050 1.510 5.279 12.381 0.3856 -0.8703 -0.7460 30826TIP3 OH249051 6.436 5.403 11.387 -0.9160 -0.1574 -0.2026 30826TIP3 H149052 6.389 5.354 11.319 -2.1477 -0.1197 0.5964 30826TIP3 H249053 6.380 5.479 11.405 -0.0087 0.4731 0.0046 30827TIP3 OH249054 7.585 6.574 0.603 -0.1978 0.8032 0.6185 30827TIP3 H149055 7.633 6.642 0.556 1.0208 -0.5916 -0.2196 30827TIP3 H249056 7.502 6.566 0.556 0.3213 0.5984 -0.2837 30828TIP3 OH249057 4.275 8.521 0.404 0.2939 -0.2870 0.3285 30828TIP3 H149058 4.330 8.476 0.468 -0.2615 -1.1333 0.2268 30828TIP3 H249059 4.207 8.564 0.456 1.1380 0.9225 0.4702 30829TIP3 OH249060 6.737 5.162 0.099 0.2826 0.5850 0.3802 30829TIP3 H149061 6.652 5.191 0.133 0.3564 0.2214 0.8940 30829TIP3 H249062 6.715 5.098 0.031 0.0866 2.7453 -1.7099 30830TIP3 OH249063 4.936 5.201 2.883 0.1076 0.2811 0.0537 30830TIP3 H149064 4.983 5.274 2.844 -0.0768 0.5365 0.3015 30830TIP3 H249065 5.004 5.140 2.911 0.2136 -0.5471 -1.8547 30831TIP3 OH249066 1.379 8.243 1.496 -1.0662 0.1009 -0.1782 30831TIP3 H149067 1.296 8.281 1.466 -2.1713 -1.0524 1.2275 30831TIP3 H249068 1.386 8.272 1.587 0.8598 1.3823 -0.6870 30832TIP3 OH249069 0.683 5.520 11.081 -0.0720 -0.0437 -0.1090 30832TIP3 H149070 0.711 5.612 11.083 1.2341 -0.4114 -0.5547 30832TIP3 H249071 0.763 5.471 11.063 -1.2793 -1.0350 -3.4873 30833TIP3 OH249072 0.063 11.344 0.567 -0.3160 -0.1066 0.3901 30833TIP3 H149073 -0.027 11.311 0.555 0.0287 -1.0354 0.2491 30833TIP3 H249074 0.057 11.405 0.640 -0.9706 -0.5703 0.7353 30834TIP3 OH249075 10.006 1.183 1.134 -0.4254 -0.3578 -0.6773 30834TIP3 H149076 10.037 1.107 1.085 1.7812 -0.5625 0.9010 30834TIP3 H249077 10.004 1.254 1.069 0.5881 -1.0351 -1.4792 30835TIP3 OH249078 9.960 8.977 13.069 0.4514 -0.7945 -0.0581 30835TIP3 H149079 9.995 8.999 12.983 -2.4647 -1.7011 -1.6307 30835TIP3 H249080 9.884 9.034 13.079 0.4617 -1.0374 1.7473 30836TIP3 OH249081 3.562 3.805 10.310 -0.1898 -0.2421 -0.2155 30836TIP3 H149082 3.631 3.849 10.361 -0.3613 0.4620 -0.5752 30836TIP3 H249083 3.603 3.783 10.227 -0.0603 -0.9191 0.0213 30837TIP3 OH249084 8.363 8.490 9.250 -0.2069 -0.6671 -0.5257 30837TIP3 H149085 8.421 8.505 9.324 -1.6359 -1.3651 0.7808 30837TIP3 H249086 8.276 8.510 9.283 -0.9391 -1.5336 -1.8542 30838TIP3 OH249087 10.931 8.335 3.680 -0.1098 0.0649 0.1737 30838TIP3 H149088 10.856 8.372 3.632 -0.6689 -3.1094 -1.7323 30838TIP3 H249089 10.897 8.254 3.717 1.9665 -0.6012 0.7170 30839TIP3 OH249090 1.505 1.462 4.223 -0.3273 -0.6487 -0.4088 30839TIP3 H149091 1.494 1.506 4.139 -0.2232 -1.4125 -0.8292 30839TIP3 H249092 1.560 1.521 4.274 -0.1691 -0.3036 -0.9723 30840TIP3 OH249093 1.638 3.800 1.812 -1.0742 0.5393 0.2229 30840TIP3 H149094 1.586 3.776 1.735 -0.0186 0.1188 -0.3799 30840TIP3 H249095 1.655 3.717 1.856 -0.5915 0.6273 0.2022 30841TIP3 OH249096 7.697 6.364 9.420 0.8231 -0.1325 -0.4627 30841TIP3 H149097 7.624 6.369 9.482 0.9029 -1.3901 -0.2360 30841TIP3 H249098 7.663 6.312 9.347 1.3194 -0.2842 -0.5931 30842TIP3 OH249099 10.739 9.270 10.671 0.1423 0.3192 0.2125 30842TIP3 H149100 10.688 9.334 10.721 -1.7506 -0.4569 -0.6303 30842TIP3 H249101 10.785 9.323 10.605 -0.5102 0.9333 0.2392 30843TIP3 OH249102 2.667 7.452 1.830 0.4368 0.1634 -0.7479 30843TIP3 H149103 2.639 7.542 1.845 0.8856 0.1196 0.5149 30843TIP3 H249104 2.585 7.402 1.826 0.1793 0.1357 2.2266 30844TIP3 OH249105 6.748 11.461 3.504 0.3760 -0.5015 -0.0905 30844TIP3 H149106 6.753 11.377 3.550 -2.1252 -0.6090 0.1341 30844TIP3 H249107 6.784 11.443 3.417 -3.4948 -3.0394 -1.4833 30845TIP3 OH249108 0.638 2.661 3.361 0.2472 0.5356 0.1797 30845TIP3 H149109 0.556 2.672 3.313 -0.9991 -0.2616 1.9775 30845TIP3 H249110 0.613 2.668 3.453 2.6185 2.6934 0.7990 30846TIP3 OH249111 5.469 2.131 8.172 0.0762 0.0951 0.2403 30846TIP3 H149112 5.535 2.067 8.197 0.0598 -0.0378 -0.0565 30846TIP3 H249113 5.401 2.081 8.128 0.7093 0.4749 -1.2457 30847TIP3 OH249114 4.417 3.461 4.143 0.0116 0.4223 -0.0338 30847TIP3 H149115 4.356 3.400 4.101 -0.1178 1.7828 -1.9788 30847TIP3 H249116 4.442 3.522 4.073 2.2767 0.9485 1.1323 30848TIP3 OH249117 1.416 8.968 12.417 -0.3535 -0.0279 0.6083 30848TIP3 H149118 1.372 9.049 12.441 1.6573 0.7694 1.8371 30848TIP3 H249119 1.487 8.995 12.359 -1.1937 -1.2564 -1.1156 30849TIP3 OH249120 11.698 8.384 9.029 0.0975 0.0025 0.2310 30849TIP3 H149121 11.609 8.392 9.063 0.3589 1.2636 0.6379 30849TIP3 H249122 11.687 8.388 8.934 -0.5664 -2.9230 0.0857 30850TIP3 OH249123 10.499 7.911 12.828 -0.6740 0.5357 -0.3270 30850TIP3 H149124 10.503 7.982 12.763 0.7029 -0.3453 -1.2646 30850TIP3 H249125 10.590 7.900 12.855 -1.2000 0.7537 1.6536 30851TIP3 OH249126 10.039 5.629 0.454 0.0671 0.1397 -0.4477 30851TIP3 H149127 10.011 5.720 0.465 0.2550 0.1234 0.2200 30851TIP3 H249128 10.128 5.636 0.418 -0.3997 0.1963 -1.6555 30852TIP3 OH249129 8.165 3.535 10.982 -0.0130 0.8965 -0.2192 30852TIP3 H149130 8.075 3.565 10.994 -1.2180 -1.5651 -2.0893 30852TIP3 H249131 8.209 3.555 11.065 -2.0050 2.9587 0.4183 30853TIP3 OH249132 8.881 3.049 11.815 0.1593 0.5500 -0.1997 30853TIP3 H149133 8.843 3.051 11.903 -1.4488 -2.5930 -0.6643 30853TIP3 H249134 8.806 3.061 11.756 0.3203 -2.3463 -1.1261 30854TIP3 OH249135 11.314 11.089 9.916 0.1319 -0.2449 -0.4897 30854TIP3 H149136 11.325 11.158 9.851 -2.5009 2.0202 1.2356 30854TIP3 H249137 11.271 11.018 9.868 -0.6145 0.8683 -1.5530 30855TIP3 OH249138 4.694 11.371 8.879 0.3234 -0.1098 -0.0820 30855TIP3 H149139 4.692 11.280 8.907 1.8270 -0.7812 -1.9412 30855TIP3 H249140 4.684 11.367 8.784 1.3563 1.5923 -0.2970 30856TIP3 OH249141 4.254 5.397 0.062 0.2961 -0.4054 0.2706 30856TIP3 H149142 4.229 5.393 0.154 0.2726 1.4355 0.3937 30856TIP3 H249143 4.202 5.469 0.026 2.1226 0.6175 -0.5311 30857TIP3 OH249144 2.461 9.836 1.618 0.2211 -0.2984 -0.3638 30857TIP3 H149145 2.488 9.928 1.621 0.7439 -0.4576 2.4946 30857TIP3 H249146 2.543 9.788 1.612 0.2447 -0.6133 1.7884 30858TIP3 OH249147 5.301 5.818 9.929 -0.4256 0.0363 -1.0741 30858TIP3 H149148 5.324 5.897 9.977 -0.9286 0.4161 -1.4521 30858TIP3 H249149 5.218 5.790 9.968 0.6570 -1.4096 0.3886 30859TIP3 OH249150 11.207 2.195 0.371 0.0376 0.2963 -0.3443 30859TIP3 H149151 11.157 2.177 0.450 -1.8685 1.9551 -1.0621 30859TIP3 H249152 11.148 2.171 0.299 0.6443 1.3677 -1.2398 30860TIP3 OH249153 10.406 7.516 2.884 -0.7143 0.2712 0.0159 30860TIP3 H149154 10.476 7.553 2.937 -0.3191 1.2479 -1.1399 30860TIP3 H249155 10.332 7.506 2.944 0.0701 0.2695 0.9860 30861TIP3 OH249156 2.036 7.884 2.357 0.0651 -0.3241 0.2674 30861TIP3 H149157 2.001 7.905 2.443 2.7513 -0.8927 1.6111 30861TIP3 H249158 2.117 7.935 2.351 0.8855 -1.6807 -1.1150 30862TIP3 OH249159 5.864 6.521 2.186 -0.1124 -0.2394 0.1121 30862TIP3 H149160 5.854 6.571 2.105 0.3341 -1.2134 -0.5693 30862TIP3 H249161 5.842 6.431 2.161 -0.0660 -0.5323 1.0964 30863TIP3 OH249162 6.447 9.459 11.340 0.2150 -0.0066 0.2483 30863TIP3 H149163 6.417 9.520 11.272 1.4895 -0.5319 -0.8327 30863TIP3 H249164 6.506 9.400 11.294 -0.1761 -1.4143 1.4979 30864TIP3 OH249165 4.504 9.943 4.544 0.1637 0.4114 0.1294 30864TIP3 H149166 4.471 9.963 4.457 -1.1626 -0.1092 0.4851 30864TIP3 H249167 4.461 10.007 4.601 -0.7820 -0.6691 0.6832 30865TIP3 OH249168 3.232 4.190 5.313 0.1854 0.1564 0.6590 30865TIP3 H149169 3.196 4.106 5.342 -0.4785 -0.3516 -1.5010 30865TIP3 H249170 3.155 4.245 5.297 0.3664 -0.2386 -1.9520 30866TIP3 OH249171 10.092 5.772 1.554 -0.1708 -0.4385 0.2210 30866TIP3 H149172 10.081 5.722 1.474 0.0171 -1.6392 0.9231 30866TIP3 H249173 10.010 5.821 1.563 -0.4080 -0.7088 -0.4106 30867TIP3 OH249174 2.049 8.141 10.473 -0.7259 0.3612 1.0276 30867TIP3 H149175 2.028 8.222 10.427 -0.1720 0.7469 1.4408 30867TIP3 H249176 1.979 8.081 10.448 -0.0851 0.3362 -0.8387 30868TIP3 OH249177 8.186 0.128 3.268 0.2035 -0.0449 -0.0747 30868TIP3 H149178 8.142 0.047 3.241 -0.0412 -0.3750 1.2064 30868TIP3 H249179 8.271 0.099 3.300 -0.7888 -0.1956 2.7159 30869TIP3 OH249180 9.668 5.329 10.152 -0.2424 -0.2488 -0.0706 30869TIP3 H149181 9.672 5.414 10.197 -2.1155 -0.4214 0.4927 30869TIP3 H249182 9.759 5.300 10.148 0.5176 1.9859 -0.6978 30870TIP3 OH249183 6.661 9.940 3.755 0.2750 -0.1161 0.5802 30870TIP3 H149184 6.566 9.944 3.772 -0.0096 -0.1174 -0.8916 30870TIP3 H249185 6.668 9.894 3.672 1.6030 -0.3406 0.8056 30871TIP3 OH249186 4.350 10.120 2.168 -0.1215 -0.4327 -0.5318 30871TIP3 H149187 4.294 10.090 2.097 -1.8377 1.7914 -0.2507 30871TIP3 H249188 4.387 10.202 2.136 -0.4121 0.2774 0.8604 30872TIP3 OH249189 10.777 6.271 10.038 0.1706 -0.7884 -0.1041 30872TIP3 H149190 10.818 6.282 10.123 -0.4904 -1.3365 0.2995 30872TIP3 H249191 10.767 6.360 10.004 -0.0106 -0.5302 0.6086 30873TIP3 OH249192 9.106 2.733 9.706 0.0376 -0.5734 0.0631 30873TIP3 H149193 9.156 2.683 9.770 0.5566 -0.8852 -0.5789 30873TIP3 H249194 9.153 2.816 9.698 1.3646 -1.4391 -1.6601 30874TIP3 OH249195 0.001 8.748 11.929 -0.2202 -0.5327 0.3547 30874TIP3 H149196 -0.006 8.671 11.873 0.6891 -0.3684 -0.0128 30874TIP3 H249197 0.078 8.794 11.896 0.1182 -0.2321 1.5061 30875TIP3 OH249198 7.354 4.920 0.661 0.4138 0.1657 0.2658 30875TIP3 H149199 7.394 4.959 0.583 1.5585 -1.7380 -0.1646 30875TIP3 H249200 7.425 4.914 0.725 -0.0681 0.0249 0.8024 30876TIP3 OH249201 1.586 10.886 10.439 -0.2093 -0.2463 -0.2172 30876TIP3 H149202 1.559 10.810 10.387 0.6597 0.1496 -1.3026 30876TIP3 H249203 1.504 10.931 10.460 -0.5973 -0.4046 -1.3036 30877TIP3 OH249204 8.019 6.875 3.738 0.0406 -0.5415 0.2620 30877TIP3 H149205 8.090 6.863 3.802 2.0072 0.3774 -1.6298 30877TIP3 H249206 8.041 6.816 3.667 -2.1189 -1.5521 0.3593 30878TIP3 OH249207 3.797 9.240 1.725 0.1079 0.0443 -0.1965 30878TIP3 H149208 3.723 9.235 1.786 -0.0015 -3.2215 -0.4397 30878TIP3 H249209 3.758 9.225 1.639 0.8731 -0.1670 -0.5126 30879TIP3 OH249210 6.199 7.087 10.059 -0.0153 0.1238 0.5170 30879TIP3 H149211 6.131 7.031 10.095 0.6001 0.6119 2.5533 30879TIP3 H249212 6.200 7.164 10.116 1.9879 0.2844 0.3297 30880TIP3 OH249213 10.867 1.687 3.429 0.0717 -0.1017 0.2719 30880TIP3 H149214 10.896 1.597 3.443 1.7072 0.2739 -0.4033 30880TIP3 H249215 10.773 1.681 3.418 -0.2449 -1.3785 2.9897 30881TIP3 OH249216 5.039 5.663 1.843 -0.2683 -0.3160 -0.0121 30881TIP3 H149217 5.052 5.577 1.883 1.6031 0.1543 0.5051 30881TIP3 H249218 5.086 5.723 1.900 -0.8225 0.9429 -0.8317 30882TIP3 OH249219 0.304 10.177 13.137 0.8388 0.0424 0.8416 30882TIP3 H149220 0.238 10.242 13.110 -0.1983 -0.9644 0.8598 30882TIP3 H249221 0.333 10.207 13.223 -0.6795 -0.2580 1.4977 30883TIP3 OH249222 1.308 7.102 12.167 -0.1259 0.7225 0.2526 30883TIP3 H149223 1.237 7.050 12.130 0.9775 -0.4370 -0.2926 30883TIP3 H249224 1.265 7.183 12.195 -1.3295 0.9557 -1.9913 30884TIP3 OH249225 8.012 10.205 11.150 -0.9010 0.3059 0.8854 30884TIP3 H149226 8.014 10.156 11.068 0.0323 -0.1668 1.1845 30884TIP3 H249227 7.956 10.281 11.131 -0.4745 0.3445 -0.2648 30885TIP3 OH249228 11.398 7.841 11.226 0.3184 -0.0225 -0.3952 30885TIP3 H149229 11.455 7.837 11.149 0.3007 0.9293 -0.4642 30885TIP3 H249230 11.328 7.901 11.200 0.7816 1.0153 0.6689 30886TIP3 OH249231 9.633 11.134 3.319 -0.3298 0.1504 0.0231 30886TIP3 H149232 9.696 11.158 3.251 -0.2732 -0.2916 -0.0845 30886TIP3 H249233 9.604 11.218 3.355 -0.9151 0.4271 -1.0455 30887TIP3 OH249234 11.029 2.745 10.090 -0.5742 -0.1013 -0.3093 30887TIP3 H149235 10.946 2.793 10.093 -1.4935 -1.6072 -0.3206 30887TIP3 H249236 11.005 2.659 10.056 0.4426 -1.6630 2.6089 30888TIP3 OH249237 4.496 5.910 11.834 -0.7041 -0.1549 0.0570 30888TIP3 H149238 4.542 5.842 11.786 -0.4004 0.0426 0.0685 30888TIP3 H249239 4.417 5.866 11.868 -0.8009 -0.3525 -0.4145 30889TIP3 OH249240 6.509 4.441 9.886 -0.5311 -0.4119 0.1040 30889TIP3 H149241 6.441 4.491 9.932 -0.8672 1.8559 -2.6246 30889TIP3 H249242 6.585 4.499 9.885 0.3170 -1.4957 0.0306 30890TIP3 OH249243 4.057 11.706 4.196 0.0690 -0.1521 -0.0880 30890TIP3 H149244 4.085 11.649 4.268 1.2049 3.2130 2.4075 30890TIP3 H249245 3.962 11.712 4.206 -0.1425 -1.8135 -0.6839 30891TIP3 OH249246 0.405 8.355 12.788 0.3031 0.6606 0.4693 30891TIP3 H149247 0.377 8.306 12.711 0.9997 -0.6312 0.9963 30891TIP3 H249248 0.497 8.331 12.799 0.7630 2.3401 0.5882 30892TIP3 OH249249 11.203 9.697 3.912 -0.4604 0.1310 -0.4294 30892TIP3 H149250 11.280 9.651 3.878 -0.9164 -1.2270 0.2876 30892TIP3 H249251 11.236 9.784 3.934 0.4001 0.2395 -1.9681 30893TIP3 OH249252 6.119 1.468 8.461 0.3467 -0.1831 -0.2932 30893TIP3 H149253 6.202 1.452 8.416 0.0424 -1.5183 -0.4168 30893TIP3 H249254 6.072 1.529 8.404 0.0926 -1.6024 -1.6550 30894TIP3 OH249255 9.816 9.510 2.484 -0.7039 -0.0375 -0.5183 30894TIP3 H149256 9.893 9.462 2.514 -1.0742 0.8511 2.0949 30894TIP3 H249257 9.746 9.444 2.484 -0.5173 -0.2411 -0.2242 30895TIP3 OH249258 2.963 10.915 11.193 0.6073 0.1339 0.1339 30895TIP3 H149259 2.894 10.952 11.249 0.2013 3.2095 -2.1397 30895TIP3 H249260 2.917 10.888 11.114 1.4621 -2.2155 0.3613 30896TIP3 OH249261 9.495 4.632 8.092 0.5791 0.6858 -0.0862 30896TIP3 H149262 9.438 4.705 8.068 2.0329 1.7550 -0.4235 30896TIP3 H249263 9.561 4.671 8.149 0.0744 -0.8351 1.6444 30897TIP3 OH249264 3.747 1.803 3.028 -0.0599 -0.1681 -0.2089 30897TIP3 H149265 3.662 1.848 3.023 -0.4195 -0.7464 0.6189 30897TIP3 H249266 3.744 1.739 2.957 0.3092 0.8387 -1.1640 30898TIP3 OH249267 5.833 9.385 10.610 0.1833 0.1674 -0.4290 30898TIP3 H149268 5.832 9.358 10.518 -1.4138 -0.2053 -0.3317 30898TIP3 H249269 5.753 9.436 10.620 1.4305 2.0850 0.2414 30899TIP3 OH249270 2.364 1.624 4.027 0.0092 0.4718 0.0797 30899TIP3 H149271 2.359 1.643 4.120 0.6006 -1.1960 0.4871 30899TIP3 H249272 2.453 1.650 4.002 0.3475 -0.4125 0.3265 30900TIP3 OH249273 5.843 8.693 5.351 -0.2008 -0.2604 0.2120 30900TIP3 H149274 5.778 8.749 5.309 1.6479 1.6656 -0.2084 30900TIP3 H249275 5.792 8.617 5.381 -2.6212 1.1189 -0.1171 30901TIP3 OH249276 5.429 5.377 2.723 0.2834 -0.4400 0.1498 30901TIP3 H149277 5.468 5.290 2.728 -0.9146 -0.9501 1.1499 30901TIP3 H249278 5.501 5.437 2.738 0.9807 -1.2928 0.2734 30902TIP3 OH249279 3.053 5.808 12.186 0.1341 0.1641 0.1354 30902TIP3 H149280 3.033 5.825 12.278 0.4360 1.8362 -0.0748 30902TIP3 H249281 3.091 5.890 12.154 -2.1416 0.4675 -2.1043 30903TIP3 OH249282 7.359 2.067 1.737 0.0841 0.0599 -0.3984 30903TIP3 H149283 7.336 2.082 1.829 2.2588 -0.6775 0.3386 30903TIP3 H249284 7.428 2.000 1.741 0.1485 -0.0576 -2.5808 30904TIP3 OH249285 7.111 3.411 0.180 0.4174 0.2234 -0.0699 30904TIP3 H149286 7.110 3.451 0.267 -0.1220 0.9212 -0.3938 30904TIP3 H249287 7.164 3.470 0.127 -1.0418 0.9781 -0.7508 30905TIP3 OH249288 7.664 0.256 11.168 0.2912 0.5555 -0.0338 30905TIP3 H149289 7.627 0.226 11.251 0.7574 -1.1839 -0.4091 30905TIP3 H249290 7.702 0.341 11.188 -1.0666 0.9262 1.1191 30906TIP3 OH249291 7.149 5.465 8.405 0.5687 -0.1839 0.0110 30906TIP3 H149292 7.244 5.470 8.408 0.6410 -0.8221 -0.8998 30906TIP3 H249293 7.130 5.382 8.363 -0.4032 -0.1857 0.4111 30907TIP3 OH249294 5.748 11.039 11.887 0.4377 0.4144 -0.1235 30907TIP3 H149295 5.765 11.072 11.799 -0.9746 1.1720 -0.1461 30907TIP3 H249296 5.795 11.099 11.944 -0.6988 1.4638 -0.2575 30908TIP3 OH249297 5.142 0.836 0.144 0.4303 -0.0466 0.1808 30908TIP3 H149298 5.214 0.776 0.163 0.4105 0.5480 2.4961 30908TIP3 H249299 5.070 0.804 0.197 0.1002 1.3944 0.6626 30909TIP3 OH249300 7.381 11.709 2.326 -0.4419 0.1802 0.0566 30909TIP3 H149301 7.378 11.743 2.237 -3.0608 1.7692 0.6281 30909TIP3 H249302 7.342 11.779 2.379 -0.4173 -1.3391 2.2133 30910TIP3 OH249303 7.338 2.700 8.711 -0.5455 0.4247 -0.0245 30910TIP3 H149304 7.300 2.783 8.740 -1.0223 0.6017 -1.0995 30910TIP3 H249305 7.413 2.727 8.657 -0.2271 0.1259 0.2598 30911TIP3 OH249306 5.617 8.923 4.707 -0.0083 -1.0208 -0.9271 30911TIP3 H149307 5.630 8.831 4.731 -0.5931 -0.6948 0.7650 30911TIP3 H249308 5.625 8.971 4.790 -1.2468 0.2925 -1.5322 30912TIP3 OH249309 5.853 6.874 5.167 -0.1364 -0.4743 0.0245 30912TIP3 H149310 5.944 6.847 5.176 -0.1229 -0.7689 -0.8846 30912TIP3 H249311 5.821 6.826 5.090 -0.5880 0.8743 -0.6568 30913TIP3 OH249312 4.621 11.553 2.000 0.6434 -0.5843 0.2020 30913TIP3 H149313 4.593 11.462 2.000 0.0738 -0.4186 -0.0859 30913TIP3 H249314 4.541 11.603 2.015 0.5623 -0.0492 -1.6613 30914TIP3 OH249315 4.570 10.685 1.897 0.1979 -0.3056 -0.5823 30914TIP3 H149316 4.639 10.717 1.956 -0.6162 0.8438 -0.2131 30914TIP3 H249317 4.594 10.721 1.811 -1.4479 2.6864 0.0692 30915TIP3 OH249318 9.329 8.085 12.230 0.0936 -0.1695 0.3524 30915TIP3 H149319 9.390 8.125 12.291 -0.5803 1.7203 -0.1232 30915TIP3 H249320 9.380 8.069 12.150 0.0744 1.1187 0.0605 30916TIP3 OH249321 0.552 0.058 4.505 -0.2182 -0.4282 0.1145 30916TIP3 H149322 0.508 0.138 4.535 2.4977 1.6315 -0.9554 30916TIP3 H249323 0.531 0.054 4.411 0.6809 -0.2056 -0.1029 30917TIP3 OH249324 4.681 2.982 13.134 0.5639 0.1677 -0.1275 30917TIP3 H149325 4.598 3.029 13.141 0.1263 -0.7692 1.2359 30917TIP3 H249326 4.687 2.958 13.041 -0.2496 0.9838 -0.4108 30918TIP3 OH249327 10.820 7.449 1.631 -0.2492 0.5172 -0.2670 30918TIP3 H149328 10.800 7.479 1.542 -0.1567 -2.8002 -1.5563 30918TIP3 H249329 10.735 7.426 1.669 -0.0771 -0.4353 -0.4540 30919TIP3 OH249330 11.643 6.081 8.420 0.3266 -0.0122 0.0226 30919TIP3 H149331 11.645 6.168 8.380 -1.4990 -0.1714 -0.5169 30919TIP3 H249332 11.583 6.091 8.494 -1.5034 -1.2199 -1.2203 30920TIP3 OH249333 7.722 6.308 1.935 -0.4325 -0.1499 -0.2430 30920TIP3 H149334 7.748 6.250 1.864 -0.7565 -0.3986 -0.1576 30920TIP3 H249335 7.733 6.396 1.899 0.2735 -0.2552 -0.2984 30921TIP3 OH249336 6.088 8.335 3.949 -0.2648 0.2807 -0.0150 30921TIP3 H149337 6.122 8.340 4.038 1.0645 -1.0010 -0.4068 30921TIP3 H249338 6.049 8.247 3.943 -2.2128 1.0889 -0.1102 30922TIP3 OH249339 4.375 2.272 3.271 0.2281 -0.2727 0.6212 30922TIP3 H149340 4.466 2.282 3.242 -0.0077 0.0864 -0.0215 30922TIP3 H249341 4.371 2.184 3.307 0.5375 -0.7703 -0.5058 30923TIP3 OH249342 11.406 8.631 0.099 0.3773 0.1727 -0.0133 30923TIP3 H149343 11.338 8.565 0.091 -0.7376 1.1865 0.7810 30923TIP3 H249344 11.488 8.582 0.097 -0.3668 -1.0706 -0.9403 30924TIP3 OH249345 0.877 4.431 0.904 -0.6515 -0.9259 0.4850 30924TIP3 H149346 0.936 4.372 0.949 2.0172 0.0935 -1.4484 30924TIP3 H249347 0.816 4.373 0.857 1.6520 -2.2331 -1.0784 30925TIP3 OH249348 11.169 3.198 9.391 0.5354 -0.2765 -0.0398 30925TIP3 H149349 11.225 3.128 9.357 -0.4912 -1.4660 0.6158 30925TIP3 H249350 11.211 3.223 9.473 0.8180 -0.2520 -0.1914 30926TIP3 OH249351 9.654 3.620 1.178 -0.2974 -0.0713 -0.2066 30926TIP3 H149352 9.635 3.532 1.210 0.0655 -0.7406 -1.7196 30926TIP3 H249353 9.569 3.661 1.165 -0.4529 0.0954 1.2328 30927TIP3 OH249354 2.022 10.254 11.737 0.1687 0.3357 -0.1833 30927TIP3 H149355 2.078 10.235 11.661 -0.6855 1.7593 -1.2249 30927TIP3 H249356 2.007 10.169 11.778 -1.8986 -1.0376 -3.4401 30928TIP3 OH249357 3.911 9.943 8.514 0.0568 -0.2942 -0.2139 30928TIP3 H149358 3.859 10.023 8.508 2.3178 1.3381 0.6644 30928TIP3 H249359 3.887 9.893 8.436 -1.4794 1.1575 -0.7380 30929TIP3 OH249360 5.680 6.675 4.669 -0.2484 0.0908 -0.7363 30929TIP3 H149361 5.747 6.660 4.603 -0.8992 -1.8341 -0.9999 30929TIP3 H249362 5.697 6.610 4.737 -1.0549 0.4646 -0.1508 30930TIP3 OH249363 6.218 3.437 1.853 -0.1362 -0.8397 -0.2788 30930TIP3 H149364 6.216 3.476 1.765 -0.3760 -1.8215 -0.7284 30930TIP3 H249365 6.311 3.441 1.878 -0.1582 0.0133 -0.3054 30931TIP3 OH249366 5.566 1.471 10.782 -0.0791 0.2964 -0.5462 30931TIP3 H149367 5.535 1.402 10.841 -0.0624 0.3976 -0.4168 30931TIP3 H249368 5.488 1.523 10.763 0.3624 1.8538 1.5291 30932TIP3 OH249369 1.871 4.348 10.518 0.2587 0.1530 -0.3996 30932TIP3 H149370 1.880 4.432 10.563 3.0483 -0.0602 -0.3864 30932TIP3 H249371 1.946 4.297 10.549 -0.6625 -1.8854 -1.3975 30933TIP3 OH249372 9.576 9.863 12.144 0.0852 -1.0299 -0.5662 30933TIP3 H149373 9.668 9.876 12.167 -0.0152 0.7165 -1.0545 30933TIP3 H249374 9.575 9.783 12.092 1.2623 -1.3004 -0.1908 30934TIP3 OH249375 11.046 11.599 0.048 0.0657 0.6473 0.1652 30934TIP3 H149376 11.016 11.520 0.002 1.3031 0.6270 -0.6614 30934TIP3 H249377 10.970 11.657 0.046 -0.3918 0.0568 -0.5737 30935TIP3 OH249378 8.315 1.284 12.966 -0.6922 -0.2334 -0.5606 30935TIP3 H149379 8.393 1.250 12.922 1.0805 -0.1310 2.2484 30935TIP3 H249380 8.246 1.221 12.944 1.2045 -2.7281 0.1340 30936TIP3 OH249381 9.391 1.287 1.298 -0.5874 0.1603 0.1367 30936TIP3 H149382 9.433 1.278 1.383 -1.9603 -0.6139 0.7681 30936TIP3 H249383 9.297 1.290 1.318 -0.8842 0.9268 -1.2767 30937TIP3 OH249384 10.807 9.669 2.740 -0.4528 -0.1365 0.6209 30937TIP3 H149385 10.881 9.712 2.784 -0.3883 -0.0817 0.4570 30937TIP3 H249386 10.848 9.609 2.678 -0.5468 0.7363 -0.3084 30938TIP3 OH249387 4.310 9.357 1.100 0.5194 -0.1972 -0.1175 30938TIP3 H149388 4.347 9.386 1.183 -0.0795 0.0109 0.0820 30938TIP3 H249389 4.353 9.412 1.034 -1.0744 1.6964 0.3073 30939TIP3 OH249390 5.749 5.916 2.211 -0.4517 -0.2955 -0.3293 30939TIP3 H149391 5.786 5.986 2.156 0.3610 -0.3395 0.1495 30939TIP3 H249392 5.656 5.938 2.218 -0.0171 1.4186 0.7825 30940TIP3 OH249393 8.557 4.543 0.264 -0.2255 -0.4158 -0.4479 30940TIP3 H149394 8.534 4.458 0.227 1.2762 -1.0862 0.0815 30940TIP3 H249395 8.604 4.588 0.194 -0.4478 -0.2770 -0.5095 30941TIP3 OH249396 9.658 9.690 3.256 -0.2882 -0.0486 -0.1530 30941TIP3 H149397 9.704 9.766 3.292 -0.5304 -0.3986 0.9368 30941TIP3 H249398 9.706 9.667 3.177 2.1951 -1.1766 1.5777 30942TIP3 OH249399 6.979 4.104 3.516 -0.5272 0.1426 0.3937 30942TIP3 H149400 6.912 4.166 3.488 1.5428 1.0534 -3.1814 30942TIP3 H249401 7.060 4.136 3.476 1.5372 -2.4286 2.1529 30943TIP3 OH249402 10.800 2.168 10.120 0.6560 -0.0682 -0.2756 30943TIP3 H149403 10.877 2.117 10.143 0.8203 0.5060 0.5152 30943TIP3 H249404 10.742 2.106 10.076 1.1930 -0.7223 -0.0816 30944TIP3 OH249405 5.748 4.094 10.736 -0.1947 0.1787 -0.2302 30944TIP3 H149406 5.816 4.139 10.786 0.8867 0.4611 -1.8891 30944TIP3 H249407 5.766 4.001 10.749 -0.6742 0.2202 0.8578 30945TIP3 OH249408 5.486 2.011 12.311 -0.0990 -0.4926 -0.8456 30945TIP3 H149409 5.487 2.097 12.270 0.9929 -0.2083 -0.2662 30945TIP3 H249410 5.501 1.949 12.239 -2.1416 -0.3251 -1.4638 30946TIP3 OH249411 8.821 10.113 10.784 -0.3840 0.1165 0.3690 30946TIP3 H149412 8.797 10.171 10.856 -0.8539 0.3358 0.0322 30946TIP3 H249413 8.908 10.079 10.809 -0.9814 -0.6252 1.5533 30947TIP3 OH249414 4.382 3.419 12.764 -0.6607 0.5163 -0.0044 30947TIP3 H149415 4.367 3.325 12.775 2.0346 -0.0094 -0.2171 30947TIP3 H249416 4.307 3.449 12.711 -1.7683 -1.3998 0.3835 30948TIP3 OH249417 1.587 1.809 0.302 -0.0869 -0.0205 0.3234 30948TIP3 H149418 1.606 1.787 0.393 1.6061 1.2560 0.3136 30948TIP3 H249419 1.613 1.900 0.293 -0.6286 0.0046 -1.3474 30949TIP3 OH249420 8.505 10.080 11.822 0.0905 0.0746 -0.0030 30949TIP3 H149421 8.492 10.016 11.892 -0.7680 1.2989 1.0004 30949TIP3 H249422 8.598 10.074 11.801 0.3549 -0.3434 1.2177 30950TIP3 OH249423 4.628 2.261 1.187 -0.2485 0.4394 -0.7087 30950TIP3 H149424 4.573 2.337 1.208 -0.3687 0.1153 0.1724 30950TIP3 H249425 4.716 2.286 1.215 -0.0050 0.7980 -1.7417 30951TIP3 OH249426 0.089 10.705 8.191 0.0338 0.6022 -0.0484 30951TIP3 H149427 0.091 10.627 8.135 -0.3646 0.5470 0.0098 30951TIP3 H249428 0.179 10.713 8.224 0.1520 0.3490 -0.3009 30952TIP3 OH249429 3.746 2.977 12.237 -1.0118 -0.0539 0.2690 30952TIP3 H149430 3.719 3.048 12.179 0.0321 0.1369 0.0107 30952TIP3 H249431 3.784 3.021 12.313 -0.7924 -0.3359 0.3216 30953TIP3 OH249432 0.600 11.495 11.112 0.4531 -0.1929 0.4444 30953TIP3 H149433 0.690 11.463 11.121 0.4320 0.0174 1.5552 30953TIP3 H249434 0.593 11.565 11.176 -0.8632 -1.0375 1.2793 30954TIP3 OH249435 3.673 3.957 11.747 -0.1573 -0.1755 0.2195 30954TIP3 H149436 3.582 3.974 11.770 0.3024 2.1284 0.5950 30954TIP3 H249437 3.685 3.999 11.662 0.7927 0.4349 0.6404 30955TIP3 OH249438 6.388 1.741 9.850 -0.2795 0.5786 -0.1229 30955TIP3 H149439 6.438 1.808 9.898 -1.5343 0.1023 1.9706 30955TIP3 H249440 6.337 1.790 9.786 1.0603 1.2944 -0.6831 30956TIP3 OH249441 11.425 10.253 0.850 0.0038 -0.6865 -0.8207 30956TIP3 H149442 11.463 10.275 0.765 -1.7361 1.7118 -1.0800 30956TIP3 H249443 11.391 10.164 0.838 0.8605 -0.8519 -2.2434 30957TIP3 OH249444 3.017 4.881 13.105 -0.0394 -0.0423 0.9123 30957TIP3 H149445 3.107 4.881 13.138 0.4118 0.3797 -0.2567 30957TIP3 H249446 2.965 4.850 13.179 0.8703 1.1740 2.1318 30958TIP3 OH249447 6.574 2.626 3.934 0.1525 0.2517 -0.4161 30958TIP3 H149448 6.520 2.566 3.883 -0.1260 -0.1672 0.3700 30958TIP3 H249449 6.518 2.655 4.005 1.5039 -1.7331 1.5948 30959TIP3 OH249450 1.615 2.492 10.081 -0.4067 0.5906 -0.1164 30959TIP3 H149451 1.612 2.475 10.175 -1.5585 -0.7883 -0.3630 30959TIP3 H249452 1.566 2.419 10.042 2.5457 -0.5854 -2.0158 30960TIP3 OH249453 6.024 4.216 1.753 0.0150 0.3154 0.1301 30960TIP3 H149454 5.944 4.205 1.803 0.3786 2.6454 1.3608 30960TIP3 H249455 6.024 4.309 1.728 2.1261 0.2785 -0.1816 30961TIP3 OH249456 9.443 2.625 8.740 0.7443 -0.3234 0.1871 30961TIP3 H149457 9.357 2.636 8.699 1.3195 -0.9162 -1.2469 30961TIP3 H249458 9.431 2.556 8.805 0.0811 -0.2203 0.1752 30962TIP3 OH249459 7.255 10.915 8.489 -0.4977 -0.0793 -0.5774 30962TIP3 H149460 7.348 10.918 8.512 0.0415 -1.8969 -2.2310 30962TIP3 H249461 7.213 10.874 8.564 0.1887 -0.0922 -0.1885 30963TIP3 OH249462 5.845 5.051 11.646 -0.0601 0.3596 -0.2171 30963TIP3 H149463 5.831 5.002 11.565 -0.6302 -1.9655 1.1756 30963TIP3 H249464 5.758 5.056 11.687 0.0666 2.2224 -0.1061 30964TIP3 OH249465 0.314 8.878 10.832 -0.3192 -0.1847 -0.0856 30964TIP3 H149466 0.378 8.904 10.898 2.3292 -4.1622 -0.7645 30964TIP3 H249467 0.266 8.805 10.873 -0.9896 -0.4889 -1.3581 30965TIP3 OH249468 5.486 3.722 0.631 0.5701 0.0076 0.4984 30965TIP3 H149469 5.430 3.727 0.554 0.7313 2.1158 0.4699 30965TIP3 H249470 5.469 3.803 0.679 0.7540 -1.0741 2.5061 30966TIP3 OH249471 4.027 10.522 10.100 -0.3358 0.0965 0.5566 30966TIP3 H149472 4.090 10.581 10.141 -2.1458 3.3328 -0.8755 30966TIP3 H249473 3.990 10.472 10.173 2.3989 -0.4958 1.6425 30967TIP3 OH249474 1.677 1.006 11.807 0.3867 0.4644 -0.2754 30967TIP3 H149475 1.773 1.000 11.809 0.3853 0.6120 1.1279 30967TIP3 H249476 1.649 0.924 11.767 1.0891 0.4779 -0.8381 30968TIP3 OH249477 2.213 2.302 3.658 -0.4315 0.6144 -0.2558 30968TIP3 H149478 2.251 2.261 3.736 -1.8561 -0.3744 -0.0378 30968TIP3 H249479 2.280 2.362 3.627 2.0711 -2.2509 -0.9032 30969TIP3 OH249480 11.149 10.991 1.910 -0.0772 -0.6893 -0.6119 30969TIP3 H149481 11.147 11.068 1.853 -0.4000 0.5897 1.0485 30969TIP3 H249482 11.238 10.990 1.945 -0.1662 -0.8861 -0.3955 30970TIP3 OH249483 9.526 8.430 12.548 -0.4234 0.3256 -0.5345 30970TIP3 H149484 9.494 8.448 12.636 -0.7057 -0.8069 -0.3919 30970TIP3 H249485 9.604 8.376 12.560 -1.8592 -1.9840 -0.9827 30971TIP3 OH249486 8.851 8.626 1.457 0.1523 0.1438 -0.6323 30971TIP3 H149487 8.879 8.693 1.395 0.0403 0.1093 -0.7206 30971TIP3 H249488 8.814 8.674 1.531 1.1914 0.2250 -0.1414 30972TIP3 OH249489 10.108 1.546 10.049 0.7022 0.2576 0.3781 30972TIP3 H149490 10.018 1.546 10.083 1.1789 1.1648 1.7639 30972TIP3 H249491 10.161 1.576 10.123 2.2531 -0.9807 -0.1688 30973TIP3 OH249492 5.007 0.327 2.057 0.4269 -0.3248 0.1073 30973TIP3 H149493 4.920 0.289 2.042 -0.6496 2.0651 -0.1008 30973TIP3 H249494 5.022 0.315 2.151 -0.4482 -0.1287 0.2802 30974TIP3 OH249495 4.517 1.293 11.968 -0.1153 0.8350 0.5014 30974TIP3 H149496 4.597 1.291 12.020 1.0297 1.0398 -1.1819 30974TIP3 H249497 4.487 1.202 11.966 0.4535 0.6388 0.6058 30975TIP3 OH249498 6.415 6.215 5.243 -0.0449 -0.7831 0.4359 30975TIP3 H149499 6.477 6.243 5.310 0.5501 -1.3336 0.1238 30975TIP3 H249500 6.467 6.210 5.163 -0.7222 -0.2435 -0.0541 30976TIP3 OH249501 1.604 6.582 4.172 0.0382 -0.3441 -0.2733 30976TIP3 H149502 1.558 6.551 4.094 -0.5445 -1.2070 0.4005 30976TIP3 H249503 1.567 6.669 4.189 1.2160 0.5176 -1.7851 30977TIP3 OH249504 11.224 5.895 8.499 0.5348 -0.4240 -0.0857 30977TIP3 H149505 11.212 5.945 8.418 1.3123 -0.8243 -0.4591 30977TIP3 H249506 11.256 5.810 8.470 -1.0303 -1.2612 0.5371 30978TIP3 OH249507 5.122 0.893 5.252 -0.1633 -0.1726 0.1476 30978TIP3 H149508 5.028 0.888 5.239 -0.6705 1.5446 2.4451 30978TIP3 H249509 5.152 0.959 5.189 -0.8068 0.5258 0.5590 30979TIP3 OH249510 1.616 11.502 1.964 0.3163 0.3545 0.1641 30979TIP3 H149511 1.523 11.478 1.974 0.4324 -0.3057 -0.3113 30979TIP3 H249512 1.616 11.598 1.968 -0.1226 0.3299 2.4395 30980TIP3 OH249513 3.716 4.102 3.011 0.3163 0.8305 0.1219 30980TIP3 H149514 3.650 4.044 2.974 -0.0745 0.0309 1.9623 30980TIP3 H249515 3.675 4.188 3.013 1.1900 1.5324 -3.4280 30981TIP3 OH249516 11.146 6.035 8.261 -0.0653 -0.2674 -0.0478 30981TIP3 H149517 11.171 6.000 8.175 0.7615 -2.5004 1.0146 30981TIP3 H249518 11.054 6.058 8.252 0.1468 0.0577 -1.6684 30982TIP3 OH249519 8.673 0.068 8.922 0.2562 0.2947 -0.2300 30982TIP3 H149520 8.625 0.149 8.939 0.4251 0.4114 -0.3057 30982TIP3 H249521 8.638 0.036 8.839 -0.5824 -0.2854 0.3290 30983TIP3 OH249522 9.868 11.102 4.191 0.2922 0.0559 -0.6924 30983TIP3 H149523 9.840 11.156 4.265 0.4709 0.3847 -0.8663 30983TIP3 H249524 9.949 11.061 4.221 -0.2178 -0.6795 -0.2928 30984TIP3 OH249525 11.302 3.651 11.382 0.7137 0.3048 0.6033 30984TIP3 H149526 11.349 3.569 11.393 2.8642 1.0845 -1.8655 30984TIP3 H249527 11.342 3.692 11.305 -1.2319 3.0209 0.8904 30985TIP3 OH249528 4.043 8.622 11.988 0.0473 0.2435 0.2018 30985TIP3 H149529 3.983 8.669 11.931 0.8690 1.3994 0.2375 30985TIP3 H249530 4.129 8.631 11.946 0.3855 -0.3674 0.7379 30986TIP3 OH249531 5.299 1.699 2.603 0.6084 -0.8805 -0.5642 30986TIP3 H149532 5.349 1.623 2.633 -0.2059 -0.9563 0.6671 30986TIP3 H249533 5.208 1.668 2.599 0.3898 -0.2159 -0.9458 30987TIP3 OH249534 9.800 10.709 3.337 -0.0818 0.6656 -0.5075 30987TIP3 H149535 9.867 10.644 3.317 -0.5771 0.3347 -1.1278 30987TIP3 H249536 9.735 10.662 3.390 0.6764 1.2551 1.0034 30988TIP3 OH249537 10.826 4.780 11.749 -0.6420 -0.5583 -0.0299 30988TIP3 H149538 10.891 4.754 11.815 -0.4062 1.6090 0.6623 30988TIP3 H249539 10.742 4.762 11.790 -0.4903 0.1138 0.5905 30989TIP3 OH249540 8.838 1.924 3.615 -0.3194 -0.7248 0.2658 30989TIP3 H149541 8.856 1.985 3.687 1.5351 0.4761 -1.1091 30989TIP3 H249542 8.881 1.843 3.640 -1.1810 -0.8952 1.2601 30990TIP3 OH249543 1.015 4.073 9.658 -0.0891 0.2808 -0.4608 30990TIP3 H149544 0.961 3.994 9.654 -0.3917 0.5186 -1.4413 30990TIP3 H249545 1.001 4.116 9.573 -0.8196 1.9646 0.4652 30991TIP3 OH249546 8.696 7.903 4.011 0.5749 0.0764 -0.0865 30991TIP3 H149547 8.606 7.937 4.008 0.9002 1.1212 1.3493 30991TIP3 H249548 8.693 7.835 4.077 0.9397 0.4475 0.3154 30992TIP3 OH249549 4.459 1.400 8.777 0.8602 0.1098 0.2909 30992TIP3 H149550 4.459 1.448 8.860 1.5546 0.0626 0.3308 30992TIP3 H249551 4.539 1.430 8.733 -0.0558 0.9575 -0.8541 30993TIP3 OH249552 1.234 4.311 12.701 0.4571 0.0892 0.8112 30993TIP3 H149553 1.273 4.393 12.673 0.1691 0.0233 0.1898 30993TIP3 H249554 1.245 4.309 12.796 0.8738 0.6269 0.7719 30994TIP3 OH249555 10.499 8.104 10.528 -0.1093 0.0250 -0.3719 30994TIP3 H149556 10.494 8.183 10.582 1.5823 1.2678 -1.9192 30994TIP3 H249557 10.440 8.121 10.455 0.7812 0.2135 -1.0744 30995TIP3 OH249558 2.092 8.480 4.685 0.2341 -0.0058 0.0546 30995TIP3 H149559 2.133 8.553 4.731 -0.7095 0.4906 0.1341 30995TIP3 H249560 2.095 8.407 4.747 0.5301 0.1703 0.2457 30996TIP3 OH249561 10.502 2.043 0.057 0.0030 0.5228 -0.3294 30996TIP3 H149562 10.529 1.990 -0.018 -1.3342 0.7193 -0.9886 30996TIP3 H249563 10.413 2.013 0.076 -1.3903 3.3916 -1.6434 30997TIP3 OH249564 7.552 0.842 11.569 0.3473 -0.4390 0.4644 30997TIP3 H149565 7.457 0.833 11.579 0.2876 -0.3879 -0.0441 30997TIP3 H249566 7.586 0.754 11.588 0.0834 -0.8030 -0.6461 30998TIP3 OH249567 2.292 4.961 4.695 -0.0045 -0.3556 -0.0895 30998TIP3 H149568 2.265 5.043 4.654 -1.0190 -0.5375 0.1957 30998TIP3 H249569 2.223 4.940 4.757 1.8802 0.3368 2.4020 30999TIP3 OH249570 3.223 6.684 12.456 0.3779 -0.0129 0.6069 30999TIP3 H149571 3.157 6.627 12.495 -0.1484 0.1635 -0.0087 30999TIP3 H249572 3.209 6.769 12.498 -0.1668 0.1692 0.0671 31000TIP3 OH249573 9.305 0.966 2.569 -0.2318 -0.2428 0.0750 31000TIP3 H149574 9.281 0.965 2.662 -1.2148 -1.9398 -0.1409 31000TIP3 H249575 9.246 1.029 2.529 0.3650 0.6859 0.6159 31001TIP3 OH249576 0.600 5.300 12.725 0.5326 -0.0839 -0.3150 31001TIP3 H149577 0.546 5.264 12.654 0.2096 0.3090 -0.2718 31001TIP3 H249578 0.592 5.395 12.715 -0.3417 -0.0241 0.8774 31002TIP3 OH249579 4.772 8.324 1.119 -0.5003 -0.7167 -0.2782 31002TIP3 H149580 4.792 8.336 1.026 0.3845 0.8538 0.0674 31002TIP3 H249581 4.858 8.310 1.160 -1.0110 -2.9424 0.1466 31003TIP3 OH249582 2.693 9.427 12.338 -0.3544 -0.1519 0.1473 31003TIP3 H149583 2.600 9.407 12.330 -0.3987 0.0398 0.1822 31003TIP3 H249584 2.720 9.384 12.419 -0.5103 0.1604 0.3652 31004TIP3 OH249585 9.395 7.113 11.313 0.4648 0.5314 -0.4866 31004TIP3 H149586 9.413 7.019 11.306 1.2369 0.6867 -0.6610 31004TIP3 H249587 9.459 7.145 11.376 0.9086 1.1236 -1.2228 31005TIP3 OH249588 10.168 3.645 2.480 -0.2629 0.6087 0.1052 31005TIP3 H149589 10.247 3.668 2.431 0.0729 -1.5030 -0.4546 31005TIP3 H249590 10.170 3.549 2.485 -2.9639 0.4614 -0.2172 31006TIP3 OH249591 6.436 9.468 3.553 -0.5179 -0.2908 -0.0911 31006TIP3 H149592 6.528 9.485 3.571 -0.7286 1.2603 -0.3140 31006TIP3 H249593 6.404 9.421 3.630 0.3769 -0.5705 0.1227 31007TIP3 OH249594 2.417 7.602 0.478 0.1700 -0.4351 0.5536 31007TIP3 H149595 2.380 7.555 0.553 0.3011 -0.5625 0.5389 31007TIP3 H249596 2.382 7.556 0.401 0.1566 -0.3994 0.5383 31008TIP3 OH249597 3.149 4.448 11.811 0.0825 0.9805 0.2276 31008TIP3 H149598 3.055 4.452 11.829 0.0738 -0.3997 0.6734 31008TIP3 H249599 3.155 4.425 11.718 -0.1195 -1.2487 0.7037 31009TIP3 OH249600 7.847 5.119 2.964 -0.8384 -0.5634 -0.6291 31009TIP3 H149601 7.935 5.156 2.969 -1.2847 0.3691 1.7134 31009TIP3 H249602 7.861 5.026 2.945 0.7471 -0.6351 0.6688 31010TIP3 OH249603 10.849 5.302 2.474 0.7770 0.0200 -0.5478 31010TIP3 H149604 10.937 5.266 2.484 0.8834 0.2357 -0.7110 31010TIP3 H249605 10.854 5.357 2.396 0.2556 -0.7134 -1.1158 31011TIP3 OH249606 6.694 5.731 9.471 -0.1837 -0.0012 0.7584 31011TIP3 H149607 6.660 5.668 9.408 -0.1713 1.7752 -1.1109 31011TIP3 H249608 6.649 5.812 9.450 2.1570 1.4219 0.9251 31012TIP3 OH249609 9.183 1.883 11.060 0.4325 -0.2838 0.4431 31012TIP3 H149610 9.144 1.908 10.976 -0.1683 -0.4495 0.6630 31012TIP3 H249611 9.147 1.796 11.078 2.3363 -1.2469 -0.2206 31013TIP3 OH249612 10.252 4.640 12.303 0.5467 -0.2360 0.1521 31013TIP3 H149613 10.297 4.688 12.373 1.1475 0.8248 -0.9217 31013TIP3 H249614 10.290 4.674 12.222 1.6453 -3.1542 -0.6959 31014TIP3 OH249615 11.389 1.068 0.203 0.1537 0.3923 0.0059 31014TIP3 H149616 11.441 1.112 0.136 0.0762 -1.9246 -1.7197 31014TIP3 H249617 11.451 1.050 0.273 1.5567 -1.3862 -1.5657 31015TIP3 OH249618 11.794 4.778 12.420 -0.5859 0.1516 0.7597 31015TIP3 H149619 11.872 4.803 12.469 -0.1029 -0.6753 0.4349 31015TIP3 H249620 11.746 4.720 12.480 0.4721 -1.6207 -0.0460 31016TIP3 OH249621 1.344 3.468 11.926 0.1185 -0.6461 -0.2310 31016TIP3 H149622 1.363 3.497 11.836 1.6389 1.3233 0.6488 31016TIP3 H249623 1.268 3.520 11.952 1.1125 0.5689 0.3725 31017TIP3 OH249624 3.345 6.969 8.988 0.1787 0.1388 0.2292 31017TIP3 H149625 3.362 6.948 8.896 -1.7133 -2.1349 0.2966 31017TIP3 H249626 3.337 7.064 8.990 0.7707 0.2880 -1.8527 31018TIP3 OH249627 0.824 10.712 2.467 0.5358 0.1077 -0.5523 31018TIP3 H149628 0.766 10.697 2.392 1.7367 -0.7447 -1.3479 31018TIP3 H249629 0.845 10.805 2.462 -3.1569 1.2618 1.5856 31019TIP3 OH249630 0.619 5.670 10.557 -0.9383 -0.4604 -0.2014 31019TIP3 H149631 0.636 5.681 10.464 1.1883 -0.9414 0.0830 31019TIP3 H249632 0.701 5.637 10.593 -0.8702 1.9983 2.2581 31020TIP3 OH249633 1.983 1.182 2.690 0.0451 0.0724 0.0681 31020TIP3 H149634 1.960 1.220 2.775 -3.0678 0.1234 -0.6523 31020TIP3 H249635 1.997 1.257 2.633 -0.0929 0.0827 0.0459 31021TIP3 OH249636 1.918 6.200 10.881 0.6801 -0.1834 0.4291 31021TIP3 H149637 1.855 6.132 10.857 0.9113 0.0610 -0.9524 31021TIP3 H249638 1.912 6.206 10.976 -0.2866 -1.2187 0.4506 31022TIP3 OH249639 0.109 10.368 4.164 -0.6036 0.2913 -0.2374 31022TIP3 H149640 0.178 10.426 4.133 -0.2134 -0.3412 -0.5747 31022TIP3 H249641 0.132 10.350 4.256 0.8725 -1.5850 -0.9198 31023TIP3 OH249642 8.043 11.124 1.169 0.2852 -0.3730 -0.3069 31023TIP3 H149643 8.062 11.064 1.241 0.6211 0.1258 0.0204 31023TIP3 H249644 8.071 11.210 1.200 -2.4029 0.4257 0.1936 31024TIP3 OH249645 2.855 2.537 9.845 -0.0567 -0.4355 0.2883 31024TIP3 H149646 2.826 2.524 9.754 0.3165 0.6509 0.0023 31024TIP3 H249647 2.858 2.632 9.856 -0.9319 -0.5587 1.7254 31025TIP3 OH249648 7.654 5.601 12.474 0.1839 -0.0657 0.5486 31025TIP3 H149649 7.577 5.561 12.435 -0.3033 -0.2772 1.7006 31025TIP3 H249650 7.668 5.681 12.422 0.2768 -0.9354 -0.7969 31026TIP3 OH249651 6.363 9.828 10.479 -0.3243 0.9629 -0.5308 31026TIP3 H149652 6.283 9.878 10.461 -0.8442 0.2148 -0.3645 31026TIP3 H249653 6.385 9.849 10.570 0.0622 1.6978 -0.7892 31027TIP3 OH249654 6.679 8.187 4.482 0.2112 -0.5048 0.0704 31027TIP3 H149655 6.692 8.199 4.388 0.2214 -0.1006 0.1247 31027TIP3 H249656 6.765 8.207 4.520 -0.6209 2.6703 0.4847 31028TIP3 OH249657 4.671 4.280 3.988 -0.1550 -0.5266 0.5618 31028TIP3 H149658 4.692 4.300 3.897 -1.9689 0.5292 0.3333 31028TIP3 H249659 4.686 4.363 4.035 -0.9215 -0.5770 0.9054 31029TIP3 OH249660 2.347 1.397 1.453 -0.1660 0.2558 0.3238 31029TIP3 H149661 2.356 1.463 1.385 -1.7021 -1.9298 -2.2201 31029TIP3 H249662 2.432 1.354 1.456 -0.4660 -0.5368 -1.3402 31030TIP3 OH249663 6.109 0.648 10.961 0.3278 0.3438 -0.2627 31030TIP3 H149664 6.160 0.601 10.894 0.3200 -1.7164 1.0766 31030TIP3 H249665 6.175 0.682 11.021 0.2650 -1.1909 0.7497 31031TIP3 OH249666 1.225 3.238 12.081 -0.1096 0.5454 0.2364 31031TIP3 H149667 1.163 3.168 12.060 1.4638 -0.4752 -1.3229 31031TIP3 H249668 1.234 3.287 11.999 -0.1154 1.7284 0.9152 31032TIP3 OH249669 2.984 2.777 0.900 0.4277 0.3946 -0.1688 31032TIP3 H149670 2.923 2.770 0.973 -0.5153 1.6642 -0.8017 31032TIP3 H249671 3.034 2.857 0.918 0.8479 0.1949 -0.4375 31033TIP3 OH249672 5.569 11.223 13.046 -0.4616 -0.3879 0.4890 31033TIP3 H149673 5.571 11.187 13.134 -1.9314 -0.9599 0.3169 31033TIP3 H249674 5.645 11.280 13.041 0.0472 -0.9182 1.8774 31034TIP3 OH249675 6.642 10.089 10.386 -0.0099 0.3263 -0.1250 31034TIP3 H149676 6.712 10.122 10.444 0.5043 0.1198 -0.6227 31034TIP3 H249677 6.561 10.111 10.432 0.3971 0.0097 0.7623 31035TIP3 OH249678 0.778 8.943 8.390 0.6972 -0.3741 -0.5904 31035TIP3 H149679 0.736 8.860 8.412 -0.8006 0.0948 -1.5335 31035TIP3 H249680 0.771 8.950 8.295 3.8549 -0.7051 -0.9425 31036TIP3 OH249681 8.347 4.024 9.480 0.2911 0.0789 0.3044 31036TIP3 H149682 8.318 3.986 9.397 1.3835 -0.4789 0.1590 31036TIP3 H249683 8.438 4.049 9.464 0.4845 0.0447 1.3115 31037TIP3 OH249684 3.901 3.940 12.980 0.0491 0.3804 -0.4833 31037TIP3 H149685 3.850 4.021 12.989 -0.8635 -0.2847 0.5438 31037TIP3 H249686 3.984 3.969 12.941 -0.1104 1.8608 0.1893 31038TIP3 OH249687 10.275 0.539 0.595 -0.0329 0.6390 -0.5775 31038TIP3 H149688 10.242 0.532 0.685 1.7598 -0.5445 0.0308 31038TIP3 H249689 10.207 0.497 0.542 -0.6079 0.3875 0.3359 31039TIP3 OH249690 10.047 5.942 2.627 -0.1710 0.4045 -0.2461 31039TIP3 H149691 10.034 5.854 2.663 -1.2601 0.1061 -1.3101 31039TIP3 H249692 9.962 5.984 2.637 0.4009 1.4377 0.4559 31040TIP3 OH249693 6.031 11.336 9.115 -0.3636 -0.6108 -0.5145 31040TIP3 H149694 6.123 11.360 9.104 -0.0899 -1.2653 0.2600 31040TIP3 H249695 5.999 11.324 9.026 0.8016 -2.1940 -0.7622 31041TIP3 OH249696 1.952 11.608 11.994 0.5016 -0.2731 0.3976 31041TIP3 H149697 1.980 11.683 12.046 -1.7527 1.2229 -0.3906 31041TIP3 H249698 2.010 11.610 11.917 1.2013 -0.0595 0.9175 31042TIP3 OH249699 1.174 9.675 0.996 -0.4420 0.2342 0.4274 31042TIP3 H149700 1.216 9.752 0.957 -0.6526 0.6315 0.9774 31042TIP3 H249701 1.163 9.697 1.089 -2.1762 0.2673 0.2399 31043TIP3 OH249702 10.626 2.166 10.760 0.0108 0.2070 -0.3153 31043TIP3 H149703 10.567 2.113 10.707 0.4088 -0.1591 -0.4011 31043TIP3 H249704 10.588 2.254 10.759 -1.5096 -0.3822 1.0991 31044TIP3 OH249705 6.901 0.588 9.012 -0.1464 -0.4657 0.5730 31044TIP3 H149706 6.821 0.573 8.961 0.3146 -0.6528 -0.1164 31044TIP3 H249707 6.901 0.682 9.031 0.5806 -0.0131 -1.3835 31045TIP3 OH249708 0.996 1.043 4.670 -0.2425 -0.1471 0.0524 31045TIP3 H149709 1.048 1.081 4.741 0.9660 -1.4838 -0.0795 31045TIP3 H249710 0.922 1.103 4.659 1.1810 1.7374 0.3535 31046TIP3 OH249711 0.490 9.363 2.368 0.0839 -0.7029 0.2432 31046TIP3 H149712 0.546 9.370 2.445 2.2393 -1.3087 -1.1640 31046TIP3 H249713 0.513 9.278 2.330 -0.9710 -0.4498 -1.0216 31047TIP3 OH249714 8.227 11.227 8.421 0.1601 -0.5562 -0.3406 31047TIP3 H149715 8.167 11.301 8.427 -0.8121 -1.3329 -0.1142 31047TIP3 H249716 8.295 11.255 8.360 -0.7050 0.1666 -0.9876 31048TIP3 OH249717 6.394 2.646 10.922 0.8893 -0.5497 -0.4501 31048TIP3 H149718 6.468 2.688 10.877 1.0678 -0.1951 0.1489 31048TIP3 H249719 6.319 2.703 10.904 1.1951 0.2431 0.6226 31049TIP3 OH249720 4.367 6.510 12.788 -0.7345 0.4448 -0.3081 31049TIP3 H149721 4.278 6.522 12.820 -0.2162 -1.3280 2.1075 31049TIP3 H249722 4.379 6.415 12.785 0.7156 0.6324 -1.7272 31050TIP3 OH249723 9.073 4.149 2.570 0.1189 -0.3234 0.6448 31050TIP3 H149724 9.045 4.204 2.643 -2.0310 -0.6361 0.1313 31050TIP3 H249725 9.166 4.170 2.558 0.3265 0.3356 2.9056 31051TIP3 OH249726 3.291 6.321 12.960 0.8018 -0.0251 -0.1531 31051TIP3 H149727 3.265 6.262 12.889 -0.3728 0.6961 -0.3399 31051TIP3 H249728 3.363 6.373 12.923 0.5469 -0.0114 -0.6313 31052TIP3 OH249729 11.131 8.018 0.473 -0.1974 -0.0378 0.0572 31052TIP3 H149730 11.173 8.018 0.559 -0.9270 1.0216 0.4348 31052TIP3 H249731 11.204 8.026 0.411 0.2241 1.1318 0.6721 31053TIP3 OH249732 6.044 4.542 0.716 0.0343 -0.4511 0.0203 31053TIP3 H149733 6.096 4.530 0.796 1.0415 -2.7407 -0.9125 31053TIP3 H249734 6.053 4.635 0.696 -0.0023 0.1280 2.3862 31054TIP3 OH249735 7.699 5.561 1.225 -0.5560 -0.4977 0.0445 31054TIP3 H149736 7.777 5.614 1.211 -0.9865 0.1581 0.0857 31054TIP3 H249737 7.627 5.624 1.231 -0.6988 -0.7963 3.1682 31055TIP3 OH249738 7.621 3.740 3.393 -0.2053 1.1395 0.0461 31055TIP3 H149739 7.616 3.649 3.421 0.1416 1.6092 1.7144 31055TIP3 H249740 7.697 3.775 3.439 -0.2555 2.2393 -0.6816 31056TIP3 OH249741 2.188 7.440 2.470 -0.3085 0.6162 -0.3741 31056TIP3 H149742 2.208 7.529 2.499 1.2348 0.3032 -0.4077 31056TIP3 H249743 2.182 7.390 2.551 0.5054 0.4269 -0.4278 31057TIP3 OH249744 5.581 1.636 2.091 -0.4091 -0.2670 -0.3556 31057TIP3 H149745 5.561 1.645 2.184 -0.9092 1.4663 -0.5991 31057TIP3 H249746 5.498 1.610 2.050 -0.4467 -0.0190 -0.4411 31058TIP3 OH249747 11.082 8.106 9.876 0.1126 -0.9357 0.5754 31058TIP3 H149748 11.051 8.106 9.786 -0.0115 0.4039 0.5955 31058TIP3 H249749 11.004 8.086 9.928 -1.2184 3.4149 0.7023 31059TIP3 OH249750 10.127 0.011 11.896 0.1450 0.2685 0.1042 31059TIP3 H149751 10.045 -0.005 11.944 0.0149 0.2829 -0.1139 31059TIP3 H249752 10.137 0.106 11.895 -0.0583 0.2866 -0.2429 31060TIP3 OH249753 11.366 6.961 8.857 0.1857 0.0544 -0.5849 31060TIP3 H149754 11.442 6.951 8.914 0.4824 1.0841 -0.7719 31060TIP3 H249755 11.400 6.947 8.769 0.0927 0.1610 -0.6388 31061TIP3 OH249756 6.727 4.233 3.423 0.1603 0.4195 0.1393 31061TIP3 H149757 6.647 4.227 3.370 0.8890 1.3150 -1.1382 31061TIP3 H249758 6.752 4.325 3.418 1.6008 0.0438 -0.0010 31062TIP3 OH249759 10.631 2.023 4.269 0.6202 0.3108 -0.8402 31062TIP3 H149760 10.625 1.948 4.328 0.9318 0.9307 -0.0154 31062TIP3 H249761 10.711 2.009 4.219 -0.1847 -0.7572 -1.8978 31063TIP3 OH249762 8.318 11.051 9.952 0.2192 0.2225 0.2764 31063TIP3 H149763 8.251 11.023 10.014 0.9491 -1.5741 0.3242 31063TIP3 H249764 8.366 11.120 9.998 -0.2489 0.0382 1.0650 31064TIP3 OH249765 9.619 7.152 11.473 0.8899 0.4985 -0.3946 31064TIP3 H149766 9.699 7.195 11.442 1.3465 -0.2273 -0.2466 31064TIP3 H249767 9.616 7.171 11.567 2.0941 -1.2735 0.0738 31065TIP3 OH249768 5.845 4.125 1.225 -0.1618 0.1284 -0.3100 31065TIP3 H149769 5.792 4.199 1.252 1.2316 0.9462 0.2623 31065TIP3 H249770 5.906 4.110 1.297 -0.3621 -1.5492 -0.4359 31066TIP3 OH249771 1.881 3.010 2.943 0.0996 0.1412 0.2505 31066TIP3 H149772 1.843 3.080 2.996 1.5032 -0.5698 2.2867 31066TIP3 H249773 1.966 2.992 2.983 0.7601 -1.2164 -1.5901 31067TIP3 OH249774 4.929 0.479 4.619 -0.7394 0.0081 -0.3440 31067TIP3 H149775 4.998 0.420 4.649 -0.3599 1.4027 1.7784 31067TIP3 H249776 4.863 0.421 4.581 -1.0451 -2.0399 2.8588 31068TIP3 OH249777 3.117 0.207 11.737 -0.0899 0.3700 -0.6334 31068TIP3 H149778 3.169 0.215 11.657 0.7024 0.1263 -0.1520 31068TIP3 H249779 3.164 0.260 11.801 -0.5191 0.2642 -0.2293 31069TIP3 OH249780 1.781 0.121 10.884 0.1544 0.5686 -0.1536 31069TIP3 H149781 1.824 0.087 10.806 0.8281 1.8432 -0.3541 31069TIP3 H249782 1.734 0.199 10.854 0.0909 0.8425 0.6405 31070TIP3 OH249783 1.374 6.694 9.905 0.2221 -0.2351 0.5489 31070TIP3 H149784 1.298 6.749 9.892 0.0397 -0.2489 1.5025 31070TIP3 H249785 1.377 6.678 9.999 2.5508 1.4221 0.8536 31071TIP3 OH249786 5.281 0.551 8.296 -0.1141 -0.1615 -0.3133 31071TIP3 H149787 5.243 0.580 8.213 0.2453 0.3462 -0.3092 31071TIP3 H249788 5.322 0.466 8.276 1.5688 0.7837 -1.1372 31072TIP3 OH249789 4.586 4.018 10.391 -0.2834 -0.1324 -0.1675 31072TIP3 H149790 4.556 4.042 10.478 0.3252 -1.9066 0.5684 31072TIP3 H249791 4.621 3.929 10.401 0.7001 0.0024 -2.0058 31073TIP3 OH249792 3.648 3.352 4.466 -0.6377 -0.4917 0.3085 31073TIP3 H149793 3.734 3.324 4.435 -0.8522 1.9530 -3.0742 31073TIP3 H249794 3.666 3.431 4.517 -0.8485 -0.6248 0.5948 31074TIP3 OH249795 1.263 0.672 10.993 0.1590 -0.4494 0.0618 31074TIP3 H149796 1.202 0.693 10.922 0.1775 -2.1897 -0.5239 31074TIP3 H249797 1.255 0.745 11.054 0.0827 1.0642 -1.6793 31075TIP3 OH249798 9.072 6.808 11.867 0.2259 0.0109 0.0005 31075TIP3 H149799 9.099 6.899 11.859 -0.7457 0.3067 0.0077 31075TIP3 H249800 9.025 6.804 11.951 -0.8492 -0.1976 -0.5934 31076TIP3 OH249801 6.798 4.989 3.891 0.1266 -0.6576 0.4338 31076TIP3 H149802 6.842 4.982 3.976 -0.2780 0.1365 0.7173 31076TIP3 H249803 6.719 5.039 3.909 -0.0934 -0.7037 -0.3692 31077TIP3 OH249804 0.188 11.317 10.879 -0.3795 0.1050 0.4894 31077TIP3 H149805 0.234 11.374 10.817 -1.0219 0.1154 0.0090 31077TIP3 H249806 0.129 11.265 10.825 0.9822 -1.8374 0.7920 31078TIP3 OH249807 5.489 2.353 3.952 0.1031 0.3679 0.0679 31078TIP3 H149808 5.489 2.275 3.896 -3.2650 0.1408 0.2069 31078TIP3 H249809 5.530 2.421 3.898 -0.4919 -0.5322 -1.6053 31079TIP3 OH249810 2.672 2.317 2.565 -0.5202 0.6097 -0.3948 31079TIP3 H149811 2.746 2.373 2.589 -0.6576 1.4647 -1.8052 31079TIP3 H249812 2.703 2.228 2.581 0.8970 0.9377 -1.1251 31080TIP3 OH249813 8.515 5.797 2.285 0.5873 -0.0685 0.2794 31080TIP3 H149814 8.571 5.731 2.324 0.8198 1.2692 2.3818 31080TIP3 H249815 8.482 5.848 2.359 1.4338 2.9552 -1.2173 31081TIP3 OH249816 4.701 5.754 3.384 -0.4348 0.2636 1.2275 31081TIP3 H149817 4.665 5.819 3.324 2.0106 -0.9301 -1.8526 31081TIP3 H249818 4.774 5.715 3.335 1.7908 -0.8612 5.0630 31082TIP3 OH249819 2.598 8.907 9.648 0.4204 -0.7844 -0.0937 31082TIP3 H149820 2.589 8.870 9.736 0.3094 -0.4859 0.0219 31082TIP3 H249821 2.517 8.956 9.634 0.9623 0.1803 0.1223 31083TIP3 OH249822 1.367 6.998 4.763 0.2179 0.0398 -0.0253 31083TIP3 H149823 1.320 7.073 4.799 -0.0114 -0.5999 1.0646 31083TIP3 H249824 1.301 6.929 4.757 0.4007 -0.0474 -1.1309 31084TIP3 OH249825 4.323 1.310 12.653 0.2666 0.5803 0.2332 31084TIP3 H149826 4.377 1.326 12.575 -0.7409 0.0359 -0.6124 31084TIP3 H249827 4.346 1.221 12.680 -0.2018 0.3286 -0.1580 31085TIP3 OH249828 1.617 2.224 3.769 0.1706 -0.0291 0.0169 31085TIP3 H149829 1.618 2.149 3.710 0.6604 -0.3352 0.4134 31085TIP3 H249830 1.698 2.217 3.820 -0.3625 0.0826 0.9092 31086TIP3 OH249831 0.081 11.128 3.013 -0.0700 -0.0573 0.8234 31086TIP3 H149832 0.149 11.082 2.964 0.1981 0.4059 0.7587 31086TIP3 H249833 0.123 11.207 3.044 -0.5052 0.1007 1.0183 31087TIP3 OH249834 6.331 1.604 11.612 -0.0751 -0.3996 0.2967 31087TIP3 H149835 6.362 1.683 11.568 -0.3287 -0.9907 -0.9907 31087TIP3 H249836 6.255 1.632 11.662 -0.1795 0.1673 -0.1725 31088TIP3 OH249837 5.639 8.627 10.358 -0.4526 -0.1798 -0.0618 31088TIP3 H149838 5.554 8.583 10.363 1.1657 -3.5621 0.3460 31088TIP3 H249839 5.701 8.557 10.336 2.3175 2.0405 0.1624 31089TIP3 OH249840 7.151 8.637 8.428 -0.2297 -0.0917 0.2011 31089TIP3 H149841 7.187 8.574 8.365 1.5310 -1.2914 2.2755 31089TIP3 H249842 7.102 8.582 8.490 -1.8378 1.0512 0.0030 31090TIP3 OH249843 1.937 7.923 11.770 0.1302 -0.1485 -0.3000 31090TIP3 H149844 1.933 7.886 11.682 1.1137 -2.2670 0.4820 31090TIP3 H249845 2.029 7.949 11.781 -0.2110 1.0857 -0.2579 31091TIP3 OH249846 5.013 6.972 10.671 0.0102 0.1728 -0.8569 31091TIP3 H149847 5.100 7.013 10.680 0.4277 -1.0668 2.6200 31091TIP3 H249848 5.031 6.886 10.634 0.3105 -0.0610 -0.1933 31092TIP3 OH249849 11.591 4.196 10.195 0.4727 0.3212 -0.4114 31092TIP3 H149850 11.548 4.111 10.180 -0.5696 0.6430 0.5838 31092TIP3 H249851 11.672 4.174 10.240 -0.9387 -0.0730 2.1595 31093TIP3 OH249852 7.967 5.854 8.599 0.0460 -0.0421 0.7033 31093TIP3 H149853 7.947 5.774 8.647 0.6647 0.0612 1.1419 31093TIP3 H249854 7.958 5.829 8.507 -1.8046 -0.0702 0.8624 31094TIP3 OH249855 7.720 2.792 12.166 -0.4661 -0.5481 -0.4246 31094TIP3 H149856 7.786 2.796 12.096 -0.4199 -2.9021 -0.5824 31094TIP3 H249857 7.703 2.699 12.178 -1.6073 -0.1291 1.6771 31095TIP3 OH249858 0.551 1.293 1.137 -0.2942 0.4013 -0.2471 31095TIP3 H149859 0.576 1.375 1.095 -1.9547 0.9445 -0.2540 31095TIP3 H249860 0.624 1.273 1.196 1.1193 0.7130 -1.8257 31096TIP3 OH249861 6.138 3.867 4.554 -0.1105 0.3843 -0.4181 31096TIP3 H149862 6.175 3.919 4.626 -0.6450 -1.8738 1.6046 31096TIP3 H249863 6.214 3.835 4.506 0.3651 0.0294 0.5507 31097TIP3 OH249864 0.430 2.160 12.597 -0.6501 -0.2557 0.4916 31097TIP3 H149865 0.473 2.245 12.604 1.3622 -1.2621 0.7602 31097TIP3 H249866 0.422 2.129 12.687 -0.6218 -0.7329 0.3296 31098TIP3 OH249867 4.072 1.864 0.822 -0.0576 -0.2354 0.0294 31098TIP3 H149868 4.118 1.819 0.751 0.9914 -1.2376 1.2831 31098TIP3 H249869 4.139 1.878 0.888 -1.3664 -0.9901 1.5852 31099TIP3 OH249870 9.487 6.414 8.276 0.1832 0.0068 0.1187 31099TIP3 H149871 9.526 6.497 8.303 1.4579 -0.2139 -0.9317 31099TIP3 H249872 9.502 6.355 8.351 0.3061 0.4154 0.4170 31100TIP3 OH249873 7.137 8.968 4.945 -0.3130 0.2844 0.1072 31100TIP3 H149874 7.103 8.912 4.875 0.9335 -0.4996 0.0974 31100TIP3 H249875 7.083 9.047 4.941 0.1099 0.5225 -2.1428 31101TIP3 OH249876 10.996 4.355 8.926 -0.5335 -0.2847 -0.0621 31101TIP3 H149877 10.968 4.271 8.890 -0.4739 -0.7217 0.8928 31101TIP3 H249878 11.003 4.412 8.849 0.3578 -1.4080 -0.8535 31102TIP3 OH249879 4.971 0.473 3.543 -0.0308 0.1592 0.7382 31102TIP3 H149880 5.067 0.482 3.550 0.2272 -0.5182 -1.3065 31102TIP3 H249881 4.955 0.379 3.553 -0.2419 0.0044 -0.7724 31103TIP3 OH249882 7.539 10.665 8.088 0.2086 -0.4567 -0.2889 31103TIP3 H149883 7.551 10.570 8.088 0.7893 -0.4079 1.3339 31103TIP3 H249884 7.447 10.678 8.110 -0.0441 -0.6392 -1.2016 31104TIP3 OH249885 7.960 4.568 10.977 -0.0571 0.3591 -0.1784 31104TIP3 H149886 7.915 4.536 10.899 -0.7620 -1.5837 0.9633 31104TIP3 H249887 8.046 4.527 10.973 -0.1920 0.0330 0.1828 31105TIP3 OH249888 0.846 1.201 2.398 0.4461 -0.2230 -0.0285 31105TIP3 H149889 0.819 1.125 2.449 -0.9038 -1.1656 -2.0072 31105TIP3 H249890 0.923 1.172 2.349 -0.5305 -0.6373 -1.3811 31106TIP3 OH249891 9.695 11.310 1.921 -0.1198 -0.0227 -0.0555 31106TIP3 H149892 9.669 11.400 1.941 -0.6930 0.1223 -1.3965 31106TIP3 H249893 9.731 11.314 1.833 0.9758 -0.9108 0.3287 31107TIP3 OH249894 7.277 5.993 12.096 -0.3379 -0.6335 0.3825 31107TIP3 H149895 7.364 6.032 12.101 -0.5545 -0.2402 1.6342 31107TIP3 H249896 7.275 5.930 12.168 -1.1622 -0.4551 0.5305 31108TIP3 OH249897 2.834 7.961 3.634 0.4819 0.1255 0.4647 31108TIP3 H149898 2.925 7.935 3.627 0.4061 -1.0021 2.8082 31108TIP3 H249899 2.837 8.057 3.635 2.0647 0.1881 3.6059 31109TIP3 OH249900 2.550 10.376 2.354 -0.2809 0.3687 0.7126 31109TIP3 H149901 2.642 10.354 2.342 -0.6900 -0.6935 -0.8199 31109TIP3 H249902 2.550 10.465 2.389 1.3127 0.3524 0.8007 31110TIP3 OH249903 6.470 11.563 2.318 -0.4493 -0.4361 0.4622 31110TIP3 H149904 6.445 11.490 2.262 -1.1060 -0.5426 0.8862 31110TIP3 H249905 6.542 11.529 2.371 0.2837 -0.2847 -0.4090 31111TIP3 OH249906 4.370 10.986 10.731 0.1323 -0.1778 0.6384 31111TIP3 H149907 4.362 11.072 10.774 2.5641 0.0845 0.6838 31111TIP3 H249908 4.402 10.928 10.800 -0.1617 -0.7990 0.2577 31112TIP3 OH249909 6.284 7.602 10.157 -0.1971 0.0491 -0.0111 31112TIP3 H149910 6.263 7.581 10.065 -1.8610 2.7083 -0.3284 31112TIP3 H249911 6.375 7.632 10.154 0.0070 -0.5787 -0.6262 31113TIP3 OH249912 9.966 3.199 10.275 -0.7978 0.1457 0.2751 31113TIP3 H149913 10.054 3.230 10.255 -0.3184 -0.7553 0.9039 31113TIP3 H249914 9.911 3.277 10.268 0.0083 0.6873 -0.3023 31114TIP3 OH249915 4.414 10.766 3.568 0.1308 -0.4707 -0.2714 31114TIP3 H149916 4.442 10.675 3.572 2.4561 0.1643 -0.6475 31114TIP3 H249917 4.430 10.792 3.477 -0.6479 0.2930 -0.2048 31115TIP3 OH249918 6.388 6.031 10.225 -0.5742 -0.5708 -0.0039 31115TIP3 H149919 6.433 5.947 10.221 0.5987 0.0220 0.3421 31115TIP3 H249920 6.374 6.056 10.134 -0.9407 -1.1284 -0.1085 31116TIP3 OH249921 11.379 0.511 13.069 -0.4461 -0.2243 0.5038 31116TIP3 H149922 11.338 0.532 12.985 0.7834 -0.0164 -0.0665 31116TIP3 H249923 11.367 0.590 13.121 1.0272 0.6309 -0.3917 31117TIP3 OH249924 2.611 5.216 12.258 0.1083 -0.2370 -0.0546 31117TIP3 H149925 2.706 5.206 12.258 -0.1300 -4.8773 0.9657 31117TIP3 H249926 2.584 5.190 12.170 -0.2835 1.0188 -0.3273 31118TIP3 OH249927 11.830 6.603 13.075 0.5982 0.0913 0.2962 31118TIP3 H149928 11.742 6.574 13.053 -0.0088 0.4445 2.1551 31118TIP3 H249929 11.835 6.598 13.170 2.6867 -0.1716 0.2217 31119TIP3 OH249930 1.568 11.100 4.253 0.3952 0.3608 0.3348 31119TIP3 H149931 1.479 11.106 4.218 0.4531 0.4536 0.2030 31119TIP3 H249932 1.610 11.182 4.226 1.0515 -0.4106 -1.0850 31120TIP3 OH249933 4.645 8.020 0.331 -0.5070 0.3581 -0.2884 31120TIP3 H149934 4.731 8.055 0.356 -0.2416 -0.9682 0.7414 31120TIP3 H249935 4.594 8.098 0.307 0.9087 1.1855 -0.7283 31121TIP3 OH249936 6.673 1.281 0.376 -0.1446 -0.0921 -0.0489 31121TIP3 H149937 6.669 1.230 0.457 0.4428 0.4055 0.3021 31121TIP3 H249938 6.643 1.221 0.308 0.2970 -0.8264 0.3969 31122TIP3 OH249939 3.049 3.529 13.172 0.2214 -0.5250 -0.1245 31122TIP3 H149940 3.021 3.499 13.086 -1.1478 -1.1276 0.4958 31122TIP3 H249941 3.113 3.463 13.200 -0.3815 -1.1191 -0.1120 31123TIP3 OH249942 1.166 10.322 0.938 -0.1835 -0.0635 0.2430 31123TIP3 H149943 1.104 10.257 0.972 -0.8244 0.1150 -0.5479 31123TIP3 H249944 1.249 10.300 0.980 -0.6430 -0.6964 0.8454 31124TIP3 OH249945 8.284 11.200 1.497 0.3163 0.0667 -0.1967 31124TIP3 H149946 8.310 11.139 1.428 -0.3324 0.6256 -0.9579 31124TIP3 H249947 8.220 11.258 1.455 -0.6319 -0.0189 1.0642 31125TIP3 OH249948 0.770 9.595 3.974 -0.2139 -0.6536 0.2228 31125TIP3 H149949 0.826 9.666 4.007 1.5880 -1.1831 -1.4547 31125TIP3 H249950 0.688 9.638 3.951 1.0804 1.1003 -1.4538 31126TIP3 OH249951 9.681 1.919 9.740 0.0850 -0.3403 -0.4924 31126TIP3 H149952 9.613 1.938 9.804 -0.4921 0.5043 -1.3214 31126TIP3 H249953 9.703 1.827 9.754 -0.5766 -0.3754 0.3860 31127TIP3 OH249954 1.439 0.420 4.156 -0.3238 0.1135 0.0374 31127TIP3 H149955 1.399 0.376 4.232 0.0722 1.2774 0.9477 31127TIP3 H249956 1.372 0.480 4.125 -0.3254 -0.0467 -0.2731 31128TIP3 OH249957 2.831 0.749 4.299 0.3651 -0.5118 -0.1350 31128TIP3 H149958 2.770 0.814 4.335 2.4142 0.4364 1.8559 31128TIP3 H249959 2.797 0.730 4.211 -0.5851 2.9361 -0.6510 31129TIP3 OH249960 6.354 0.214 9.716 0.3436 0.4215 -0.0893 31129TIP3 H149961 6.395 0.274 9.778 1.2948 1.2440 -1.4657 31129TIP3 H249962 6.287 0.267 9.672 -1.2176 -0.4977 1.0511 31130TIP3 OH249963 6.498 5.678 11.871 0.4433 0.0234 -0.0088 31130TIP3 H149964 6.553 5.599 11.875 0.8037 0.3108 2.8340 31130TIP3 H249965 6.559 5.750 11.887 -0.2770 0.6558 -0.0667 31131TIP3 OH249966 10.114 8.934 1.990 0.2410 0.5525 0.3613 31131TIP3 H149967 10.184 8.875 2.016 -1.1357 -1.4791 -0.2944 31131TIP3 H249968 10.073 8.960 2.073 0.7127 0.4121 0.6462 31132TIP3 OH249969 10.679 3.806 1.477 -0.4488 0.1556 0.0806 31132TIP3 H149970 10.705 3.817 1.568 2.7733 0.2853 -0.7261 31132TIP3 H249971 10.653 3.714 1.470 -0.5637 0.1027 1.0662 31133TIP3 OH249972 10.655 7.159 11.617 0.3370 -0.5768 -0.6219 31133TIP3 H149973 10.574 7.210 11.621 0.5144 -0.3047 -0.4123 31133TIP3 H249974 10.626 7.068 11.614 0.0338 -0.5100 0.0726 31134TIP3 OH249975 6.497 0.134 12.859 0.2557 -0.5638 -0.4055 31134TIP3 H149976 6.511 0.051 12.813 1.8250 0.0344 -1.0861 31134TIP3 H249977 6.569 0.138 12.922 -0.5730 -0.3178 0.5403 31135TIP3 OH249978 7.238 3.405 10.713 -0.5539 -0.4538 -0.1598 31135TIP3 H149979 7.268 3.331 10.660 -0.2026 -1.7547 1.7094 31135TIP3 H249980 7.249 3.374 10.803 0.3637 2.2079 0.7135 31136TIP3 OH249981 8.077 4.831 3.192 -0.4297 0.7082 -0.2438 31136TIP3 H149982 8.167 4.853 3.216 -0.6728 1.6756 -0.1534 31136TIP3 H249983 8.029 4.837 3.275 -0.3729 -1.0134 -0.0618 31137TIP3 OH249984 8.347 3.454 3.356 0.2324 0.1054 0.0777 31137TIP3 H149985 8.353 3.375 3.301 -0.6655 -0.1228 0.3018 31137TIP3 H249986 8.409 3.439 3.427 -1.5425 -1.4465 1.3987 31138TIP3 OH249987 6.114 5.901 11.633 -0.2372 -0.1879 0.2679 31138TIP3 H149988 6.066 5.818 11.631 -3.2302 1.1354 4.2601 31138TIP3 H249989 6.051 5.965 11.602 -0.1951 1.2584 2.9104 31139TIP3 OH249990 11.185 6.719 4.658 -0.4430 0.3372 0.3752 31139TIP3 H149991 11.108 6.730 4.713 -0.8407 -0.6965 0.0503 31139TIP3 H249992 11.251 6.777 4.696 -0.8663 0.0104 1.6316 31140TIP3 OH249993 5.979 1.005 11.075 0.0918 -0.6400 0.4835 31140TIP3 H149994 6.035 1.081 11.092 -1.6878 1.1124 -0.9108 31140TIP3 H249995 6.038 0.938 11.041 1.6035 0.4280 0.9252 31141TIP3 OH249996 0.017 1.287 3.505 -0.1736 -0.0919 -0.0470 31141TIP3 H149997 0.040 1.270 3.596 0.2169 1.6644 0.2171 31141TIP3 H249998 0.022 1.382 3.496 0.7003 -0.2672 -2.1335 31142TIP3 OH249999 11.133 10.017 3.232 -0.1071 0.3529 -0.0992 31142TIP3 H150000 11.064 10.078 3.254 -0.4097 0.1660 -0.5121 31142TIP3 H250001 11.152 9.971 3.314 0.2409 1.1125 0.2508 31143TIP3 OH250002 5.556 4.777 10.579 -0.2487 0.2853 -0.1551 31143TIP3 H150003 5.627 4.773 10.515 1.0351 2.6607 0.9732 31143TIP3 H250004 5.493 4.838 10.540 -0.2958 0.3820 0.0721 31144TIP3 OH250005 3.168 5.805 3.425 0.4800 -0.0572 -0.3619 31144TIP3 H150006 3.210 5.721 3.407 0.0704 -0.2072 -0.6333 31144TIP3 H250007 3.175 5.815 3.520 0.3293 -0.5067 -0.2995 31145TIP3 OH250008 4.316 11.165 2.145 -0.0973 0.4264 0.9747 31145TIP3 H150009 4.260 11.111 2.090 -1.4679 1.8064 0.9651 31145TIP3 H250010 4.292 11.140 2.235 0.7654 -0.4340 0.9900 31146TIP3 OH250011 6.952 4.760 10.320 0.2900 0.0742 -0.0833 31146TIP3 H150012 7.027 4.766 10.379 -0.5461 -0.0573 1.0282 31146TIP3 H250013 6.913 4.848 10.321 0.1436 0.0137 -0.2710 31147TIP3 OH250014 9.123 4.795 2.259 -0.1236 0.1673 0.4125 31147TIP3 H150015 9.190 4.845 2.212 0.3444 -0.6110 0.2457 31147TIP3 H250016 9.146 4.704 2.244 -0.7108 -0.1000 1.1010 31148TIP3 OH250017 5.670 1.832 11.627 0.5090 0.8450 -0.4254 31148TIP3 H150018 5.675 1.924 11.604 -0.2461 0.6181 -1.5822 31148TIP3 H250019 5.702 1.828 11.717 2.1521 1.9935 -0.9143 31149TIP3 OH250020 5.890 5.724 3.403 0.1816 -0.6385 -0.6565 31149TIP3 H150021 5.957 5.792 3.415 -0.5951 0.2707 -1.2797 31149TIP3 H250022 5.852 5.714 3.490 0.9105 -0.9462 -0.3625 31150TIP3 OH250023 3.375 10.357 3.311 0.5722 -0.4715 -1.0414 31150TIP3 H150024 3.426 10.438 3.314 1.4913 -1.0134 2.2084 31150TIP3 H250025 3.292 10.380 3.352 0.4992 -0.9559 -0.9155 31151TIP3 OH250026 4.375 11.570 8.499 0.0769 -0.0510 0.5199 31151TIP3 H150027 4.458 11.605 8.467 -0.5391 2.1520 1.1577 31151TIP3 H250028 4.389 11.475 8.501 1.8216 0.0800 -1.4034 31152TIP3 OH250029 2.162 11.802 12.449 0.0803 0.2425 0.1438 31152TIP3 H150030 2.133 11.875 12.503 -2.6961 -0.6559 0.0450 31152TIP3 H250031 2.179 11.731 12.510 0.4028 0.2600 0.0751 31153TIP3 OH250032 0.874 8.636 1.155 0.0146 0.0459 -0.6481 31153TIP3 H150033 0.880 8.609 1.063 1.0973 -0.4047 -0.4581 31153TIP3 H250034 0.889 8.731 1.152 0.0207 0.0386 -0.9426 31154TIP3 OH250035 10.348 2.952 11.608 0.0395 -0.6981 1.5503 31154TIP3 H150036 10.444 2.961 11.603 -0.0618 -0.3472 -0.4832 31154TIP3 H250037 10.334 2.863 11.640 1.0943 -1.8156 -0.8719 31155TIP3 OH250038 1.466 0.022 10.262 0.1452 -0.4891 -0.0712 31155TIP3 H150039 1.560 0.039 10.255 -0.2470 1.8954 -0.2944 31155TIP3 H250040 1.435 0.020 10.172 -0.6686 3.4822 -0.0587 31156TIP3 OH250041 5.686 9.604 0.699 -0.2344 -0.0007 0.4178 31156TIP3 H150042 5.620 9.614 0.768 0.0845 1.9012 0.4808 31156TIP3 H250043 5.699 9.509 0.693 -0.2719 -0.2362 2.9522 31157TIP3 OH250044 3.339 5.727 12.688 0.0563 0.2210 -0.4828 31157TIP3 H150045 3.256 5.768 12.713 -0.9032 -1.5506 -0.5980 31157TIP3 H250046 3.397 5.742 12.763 -0.3246 1.5735 -0.4417 31158TIP3 OH250047 1.346 1.388 9.599 0.2276 -0.5423 -0.0537 31158TIP3 H150048 1.427 1.349 9.567 -0.6281 -0.5711 -2.3326 31158TIP3 H250049 1.294 1.314 9.630 -0.3020 -0.9814 -1.8707 31159TIP3 OH250050 3.879 3.900 10.971 0.3168 -0.4315 -0.8586 31159TIP3 H150051 3.813 3.947 11.022 -0.1001 -0.3449 -1.4645 31159TIP3 H250052 3.952 3.889 11.032 -0.5785 -1.2964 0.1058 31160TIP3 OH250053 7.222 8.641 11.361 -0.0405 -0.2301 -0.0572 31160TIP3 H150054 7.251 8.637 11.269 0.8259 0.3043 0.1861 31160TIP3 H250055 7.129 8.661 11.355 -0.5439 -2.5138 -0.8668 31161TIP3 OH250056 4.853 0.728 10.766 -0.0776 0.1589 0.1557 31161TIP3 H150057 4.887 0.732 10.855 -0.1608 0.2077 0.1854 31161TIP3 H250058 4.931 0.715 10.711 -0.0822 -0.3818 0.2753 31162TIP3 OH250059 3.142 2.249 12.316 -0.0150 -0.0298 0.0175 31162TIP3 H150060 3.216 2.302 12.346 -1.0939 0.9268 1.0691 31162TIP3 H250061 3.133 2.270 12.224 -0.8477 2.2311 0.5465 31163TIP3 OH250062 6.038 6.230 10.124 -0.1118 -0.6767 -0.1539 31163TIP3 H150063 5.987 6.168 10.071 -0.2605 0.5963 -1.5767 31163TIP3 H250064 6.110 6.257 10.067 -0.0604 0.4642 0.4218 31164TIP3 OH250065 9.199 3.744 2.126 -0.2115 0.2502 0.8072 31164TIP3 H150066 9.169 3.821 2.077 -0.2674 -0.0573 0.3527 31164TIP3 H250067 9.119 3.707 2.164 -0.3537 -0.2552 0.0472 31165TIP3 OH250068 6.659 10.052 1.882 0.1808 -0.0869 -0.1555 31165TIP3 H150069 6.635 10.109 1.954 -0.6562 -1.9570 1.1182 31165TIP3 H250070 6.727 9.995 1.917 1.4597 0.4701 -1.5895 31166TIP3 OH250071 2.394 8.687 9.305 -0.1154 0.1224 -0.1627 31166TIP3 H150072 2.355 8.697 9.392 0.9900 1.9517 0.1758 31166TIP3 H250073 2.328 8.723 9.246 -0.4084 -0.0984 0.0242 31167TIP3 OH250074 11.619 6.759 8.546 -0.3480 0.0841 -0.6198 31167TIP3 H150075 11.608 6.848 8.578 1.9374 0.7534 -1.4690 31167TIP3 H250076 11.699 6.763 8.493 -1.6891 -1.8641 -2.9670 31168TIP3 OH250077 8.661 10.566 12.278 0.2608 0.2916 -0.3694 31168TIP3 H150078 8.657 10.481 12.323 0.5612 1.2906 1.6723 31168TIP3 H250079 8.578 10.572 12.230 -0.1779 -0.7454 0.2295 31169TIP3 OH250080 11.801 4.960 2.675 -0.3630 -0.3884 -0.3118 31169TIP3 H150081 11.860 4.886 2.663 1.3373 0.9299 -0.4140 31169TIP3 H250082 11.736 4.929 2.738 0.7263 -1.7250 0.2077 31170TIP3 OH250083 8.867 3.634 12.912 0.5892 0.9653 -0.3444 31170TIP3 H150084 8.780 3.643 12.951 0.8458 0.7526 0.2825 31170TIP3 H250085 8.850 3.617 12.819 -0.0498 0.3670 -0.1237 31171TIP3 OH250086 6.005 11.723 11.355 0.4111 -0.3112 0.0681 31171TIP3 H150087 5.916 11.716 11.319 0.6904 -2.6577 -0.3015 31171TIP3 H250088 5.999 11.685 11.443 0.3796 2.6818 1.4813 31172TIP3 OH250089 0.380 11.595 3.257 0.5618 0.4273 0.4645 31172TIP3 H150090 0.427 11.514 3.236 1.2180 0.8227 0.3733 31172TIP3 H250091 0.290 11.578 3.229 0.9817 0.2240 -0.8345 31173TIP3 OH250092 9.710 9.330 3.049 -0.1861 -0.0944 0.6282 31173TIP3 H150093 9.650 9.321 3.123 2.3196 -1.2189 2.6676 31173TIP3 H250094 9.790 9.367 3.086 1.6901 -2.0134 -1.1653 31174TIP3 OH250095 9.556 1.903 2.345 -0.1751 -0.6402 0.1669 31174TIP3 H150096 9.634 1.922 2.293 -1.5768 0.8193 -1.5607 31174TIP3 H250097 9.584 1.835 2.407 2.2464 -0.6681 -0.8424 31175TIP3 OH250098 5.403 5.405 12.762 -0.1784 0.3007 -0.3773 31175TIP3 H150099 5.386 5.323 12.809 -2.2149 1.2478 0.6860 31175TIP3 H250100 5.499 5.410 12.757 0.0236 -1.4950 0.7019 31176TIP3 OH250101 3.358 8.154 10.625 -0.4152 0.3019 -0.0146 31176TIP3 H150102 3.398 8.183 10.707 0.2469 -0.3210 -0.1132 31176TIP3 H250103 3.425 8.101 10.582 -1.5625 -1.3143 0.1050 31177TIP3 OH250104 6.201 6.515 1.688 0.0383 0.0633 -0.2447 31177TIP3 H150105 6.193 6.566 1.768 1.6213 -1.8554 1.2320 31177TIP3 H250106 6.279 6.551 1.644 0.5874 -0.4177 0.3148 31178TIP3 OH250107 9.901 4.640 8.903 0.1443 0.0032 0.1624 31178TIP3 H150108 9.940 4.700 8.966 0.5549 0.8642 -0.8993 31178TIP3 H250109 9.957 4.645 8.826 -0.4421 -0.9146 -0.3451 31179TIP3 OH250110 1.333 3.550 3.213 0.1005 0.1702 -0.5705 31179TIP3 H150111 1.349 3.641 3.190 -0.2433 0.2771 -0.3958 31179TIP3 H250112 1.332 3.503 3.130 2.5330 -0.0600 -0.5341 31180TIP3 OH250113 2.661 0.475 2.524 0.0460 -0.3035 -0.3781 31180TIP3 H150114 2.688 0.535 2.595 0.2016 0.1983 -0.8516 31180TIP3 H250115 2.661 0.530 2.446 2.7528 -1.4733 -1.3173 31181TIP3 OH250116 1.308 11.035 2.861 0.6662 0.2101 0.0425 31181TIP3 H150117 1.262 10.952 2.875 0.0927 0.2609 -1.3416 31181TIP3 H250118 1.399 11.009 2.843 1.1000 0.0741 2.2098 31182TIP3 OH250119 1.948 5.215 10.804 0.4148 -0.2596 -0.4696 31182TIP3 H150120 1.909 5.214 10.892 -1.0475 0.7949 -1.0522 31182TIP3 H250121 2.038 5.242 10.818 -0.0063 0.6740 0.6586 31183TIP3 OH250122 1.180 7.047 4.500 -0.0779 -0.0983 -0.8583 31183TIP3 H150123 1.128 7.099 4.439 -1.4007 0.1472 0.4182 31183TIP3 H250124 1.145 6.958 4.492 0.0948 -0.1704 -0.8309 31184TIP3 OH250125 1.670 8.098 3.547 -0.0534 0.2261 0.7028 31184TIP3 H150126 1.614 8.027 3.516 1.2554 0.0706 -1.4681 31184TIP3 H250127 1.609 8.162 3.584 -1.4674 -0.8156 0.2548 31185TIP3 OH250128 9.251 2.155 1.186 0.0880 0.0979 -0.4672 31185TIP3 H150129 9.294 2.076 1.219 -0.5378 0.2389 0.7692 31185TIP3 H250130 9.290 2.226 1.237 1.3684 0.7543 -2.2504 31186TIP3 OH250131 6.883 7.203 3.703 0.8274 -0.7296 -0.3279 31186TIP3 H150132 6.876 7.287 3.659 1.4499 0.4154 1.6199 31186TIP3 H250133 6.934 7.148 3.643 -0.2479 -0.0106 -1.9667 31187TIP3 OH250134 0.545 11.445 10.821 0.0610 0.3498 1.0073 31187TIP3 H150135 0.566 11.431 10.914 1.2543 -1.9258 0.4688 31187TIP3 H250136 0.617 11.497 10.788 0.4170 -0.1056 1.0541 31188TIP3 OH250137 10.457 11.409 12.851 -0.0251 -0.3550 0.0065 31188TIP3 H150138 10.503 11.328 12.831 -1.2300 -0.5407 -2.5034 31188TIP3 H250139 10.407 11.390 12.930 -0.4895 -2.1947 -0.6722 31189TIP3 OH250140 1.747 0.550 10.612 0.6958 0.3102 0.5474 31189TIP3 H150141 1.743 0.604 10.691 1.1965 1.8131 -0.3972 31189TIP3 H250142 1.840 0.549 10.588 0.3554 1.4653 -1.0131 31190TIP3 OH250143 8.146 6.305 9.948 -0.0012 0.3362 -0.6963 31190TIP3 H150144 8.073 6.362 9.925 0.1532 0.2904 -1.3213 31190TIP3 H250145 8.105 6.231 9.994 -0.3756 0.2114 -1.2218 31191TIP3 OH250146 0.315 3.163 11.779 0.2555 0.3250 -0.3264 31191TIP3 H150147 0.338 3.122 11.863 0.4129 1.0117 -0.0293 31191TIP3 H250148 0.377 3.235 11.770 -0.5726 1.0403 -0.4229 31192TIP3 OH250149 3.215 5.996 0.360 0.4260 0.1945 0.1271 31192TIP3 H150150 3.225 6.069 0.299 1.0595 -0.0631 -0.0821 31192TIP3 H250151 3.131 5.957 0.336 0.8302 -0.1226 -0.8277 31193TIP3 OH250152 2.477 2.395 2.957 -0.2313 0.1382 0.2721 31193TIP3 H150153 2.493 2.462 2.890 -0.4541 -0.9709 -0.9282 31193TIP3 H250154 2.406 2.431 3.010 -2.2081 -0.1870 -1.9677 31194TIP3 OH250155 7.895 10.297 9.185 -0.1981 -0.1296 -0.3126 31194TIP3 H150156 7.958 10.369 9.175 -0.8492 0.1545 -3.1223 31194TIP3 H250157 7.813 10.340 9.211 -0.1855 -0.0557 -0.3946 31195TIP3 OH250158 11.781 11.558 12.492 0.5085 1.0024 -0.1642 31195TIP3 H150159 11.739 11.473 12.505 2.0218 -0.0948 -1.9155 31195TIP3 H250160 11.756 11.609 12.569 2.6580 -2.3062 3.0756 31196TIP3 OH250161 10.818 7.332 12.728 -0.1081 -0.1139 -0.2805 31196TIP3 H150162 10.907 7.352 12.758 -0.9149 1.1783 1.4341 31196TIP3 H250163 10.831 7.281 12.648 2.2056 2.5685 -1.8265 31197TIP3 OH250164 3.821 9.081 3.341 0.1605 -0.0400 -0.2374 31197TIP3 H150165 3.866 9.037 3.269 0.7085 -0.1808 0.1828 31197TIP3 H250166 3.731 9.049 3.336 0.3676 -0.6087 -0.4163 31198TIP3 OH250167 4.243 0.258 3.068 0.7435 -0.1264 -0.4208 31198TIP3 H150168 4.321 0.264 3.123 1.0172 1.2458 -0.9201 31198TIP3 H250169 4.254 0.176 3.020 0.3232 -1.5682 1.7617 31199TIP3 OH250170 8.613 11.396 11.691 0.0669 -0.7329 0.2437 31199TIP3 H150171 8.540 11.361 11.742 -1.5271 0.6360 -1.0105 31199TIP3 H250172 8.612 11.347 11.609 -0.5592 0.4126 -0.4654 31200TIP3 OH250173 2.115 6.461 3.397 0.2273 0.1680 0.0010 31200TIP3 H150174 2.063 6.386 3.368 0.1503 -0.7222 2.2668 31200TIP3 H250175 2.167 6.428 3.470 0.8758 2.0948 0.4739 31201TIP3 OH250176 6.481 4.022 9.718 -0.0949 -0.2707 -0.9960 31201TIP3 H150177 6.563 4.004 9.672 -1.2939 -1.0194 -2.9726 31201TIP3 H250178 6.424 4.059 9.652 -1.9044 -1.3264 -0.1164 31202TIP3 OH250179 5.137 5.877 4.622 0.0327 0.8553 -0.4616 31202TIP3 H150180 5.178 5.839 4.699 2.9379 2.4878 -1.0552 31202TIP3 H250181 5.069 5.935 4.658 0.9878 1.1952 0.8929 31203TIP3 OH250182 5.642 2.896 0.836 0.3081 0.4462 -0.8032 31203TIP3 H150183 5.699 2.885 0.760 -1.4880 -0.4523 -2.0952 31203TIP3 H250184 5.663 2.983 0.870 0.9621 0.9955 -2.5189 31204TIP3 OH250185 1.816 1.566 9.563 0.2675 0.0779 -0.3145 31204TIP3 H150186 1.771 1.492 9.522 1.2719 -1.8477 1.8902 31204TIP3 H250187 1.805 1.638 9.500 -1.8287 -1.5581 -1.9630 31205TIP3 OH250188 11.264 10.785 8.045 0.3947 -0.3473 -0.8566 31205TIP3 H150189 11.315 10.757 8.122 1.7655 0.6847 -1.3676 31205TIP3 H250190 11.284 10.719 7.979 -1.3084 -1.6191 -0.1854 31206TIP3 OH250191 9.763 2.648 4.296 0.4567 -0.9089 0.1084 31206TIP3 H150192 9.823 2.616 4.363 3.9264 -0.5370 -2.5233 31206TIP3 H250193 9.807 2.726 4.260 -3.5636 1.8579 0.5209 31207TIP3 OH250194 10.075 4.172 3.804 -0.0623 -0.0824 -0.2445 31207TIP3 H150195 10.091 4.214 3.720 2.1318 -0.7625 -0.2124 31207TIP3 H250196 10.138 4.101 3.808 0.9984 0.8848 2.6333 31208TIP3 OH250197 0.566 9.752 0.734 0.8247 0.1934 0.1405 31208TIP3 H150198 0.558 9.842 0.763 1.9548 0.3452 0.0120 31208TIP3 H250199 0.658 9.729 0.750 0.7090 -0.7229 -0.4111 31209TIP3 OH250200 0.306 5.399 9.955 0.1615 -0.3506 -0.1028 31209TIP3 H150201 0.392 5.368 9.927 0.1153 0.2178 -0.9215 31209TIP3 H250202 0.303 5.490 9.924 0.9827 1.1503 3.6632 31210TIP3 OH250203 8.214 7.526 11.265 -0.2001 0.2531 0.0926 31210TIP3 H150204 8.183 7.508 11.176 -0.4585 0.5116 0.1295 31210TIP3 H250205 8.185 7.615 11.283 -0.1892 0.1863 0.4554 31211TIP3 OH250206 4.751 3.504 12.082 0.9079 -0.2868 0.0506 31211TIP3 H150207 4.741 3.533 11.992 1.9384 0.1847 0.0757 31211TIP3 H250208 4.765 3.409 12.075 0.1566 -0.3889 -0.2093 31212TIP3 OH250209 10.226 8.684 4.025 -0.4593 0.4119 -0.4060 31212TIP3 H150210 10.220 8.686 3.929 -0.8744 1.6580 -0.3689 31212TIP3 H250211 10.308 8.638 4.043 1.1685 2.7291 -1.4328 31213TIP3 OH250212 9.579 9.999 0.769 0.5829 0.1930 -0.4146 31213TIP3 H150213 9.555 10.023 0.679 0.3994 1.2874 -0.0770 31213TIP3 H250214 9.612 9.909 0.761 2.9291 1.0965 -1.9818 31214TIP3 OH250215 1.153 5.315 2.007 -0.4537 -0.3293 -0.1060 31214TIP3 H150216 1.166 5.366 1.927 -0.7204 2.0342 1.2850 31214TIP3 H250217 1.241 5.299 2.040 -0.3621 -0.9327 -0.6286 31215TIP3 OH250218 1.447 3.876 12.748 -0.2790 -0.1740 0.2096 31215TIP3 H150219 1.364 3.892 12.794 -1.3402 1.1827 -2.0131 31215TIP3 H250220 1.488 3.805 12.798 -2.6622 -0.7735 1.5137 31216TIP3 OH250221 8.198 11.502 11.818 -0.4518 0.1632 -0.3836 31216TIP3 H150222 8.240 11.507 11.904 -1.5770 2.1376 0.1181 31216TIP3 H250223 8.252 11.558 11.762 -0.8570 0.5140 -0.4295 31217TIP3 OH250224 4.319 8.700 9.356 0.3041 -0.1464 0.0233 31217TIP3 H150225 4.397 8.667 9.400 -0.7937 -1.3905 1.1430 31217TIP3 H250226 4.264 8.622 9.343 -0.8587 0.7251 -0.4836 31218TIP3 OH250227 11.148 0.568 1.728 0.5190 -0.2040 0.3484 31218TIP3 H150228 11.204 0.587 1.804 -1.8974 2.0269 1.7465 31218TIP3 H250229 11.101 0.489 1.753 2.4495 -1.7501 -0.5900 31219TIP3 OH250230 10.766 8.045 13.081 0.7264 -0.0131 0.3118 31219TIP3 H150231 10.761 8.140 13.083 -1.8635 0.0147 -1.8427 31219TIP3 H250232 10.783 8.023 12.989 2.1093 -1.6665 0.8920 31220TIP3 OH250233 8.182 4.205 12.044 -0.4321 0.5085 -0.0473 31220TIP3 H150234 8.107 4.149 12.022 -0.3670 -0.5604 2.2225 31220TIP3 H250235 8.232 4.210 11.962 -0.7965 -2.2546 -0.5533 31221TIP3 OH250236 11.514 6.920 13.062 0.0255 -0.1095 0.4137 31221TIP3 H150237 11.554 6.919 12.976 -0.8443 -1.0911 -0.0068 31221TIP3 H250238 11.465 7.002 13.066 1.9101 1.0423 0.8900 31222TIP3 OH250239 1.314 6.548 3.337 0.3798 -0.0950 0.4508 31222TIP3 H150240 1.232 6.560 3.384 0.5422 0.1316 0.6846 31222TIP3 H250241 1.333 6.455 3.344 0.3284 -0.0874 0.7191 31223TIP3 OH250242 5.518 9.024 1.929 -0.4479 0.0983 -0.2100 31223TIP3 H150243 5.538 9.070 1.848 0.7821 1.9774 1.0568 31223TIP3 H250244 5.434 9.060 1.957 0.0903 0.9929 0.3260 31224TIP3 OH250245 11.035 4.090 1.218 0.3691 -0.0117 0.1099 31224TIP3 H150246 11.036 4.055 1.307 -0.6853 -1.0944 -0.2711 31224TIP3 H250247 10.956 4.143 1.213 0.3558 -0.0579 -0.2248 31225TIP3 OH250248 11.013 6.729 3.262 1.0420 0.1712 -0.6885 31225TIP3 H150249 10.966 6.799 3.308 0.7138 -0.6481 0.2761 31225TIP3 H250250 11.105 6.741 3.285 0.7262 -1.1709 1.5995 31226TIP3 OH250251 0.079 8.671 4.702 -0.3036 -0.0302 -0.5114 31226TIP3 H150252 0.041 8.748 4.660 0.4364 0.3144 -0.5655 31226TIP3 H250253 0.171 8.672 4.675 0.2880 0.3911 1.3887 31227TIP3 OH250254 9.777 9.748 12.975 0.2654 0.3027 -0.4753 31227TIP3 H150255 9.836 9.708 13.039 1.2781 -0.0455 -1.5990 31227TIP3 H250256 9.792 9.842 12.985 -2.0063 0.5232 2.0592 31228TIP3 OH250257 3.219 1.955 10.248 -0.1179 0.6487 -0.0602 31228TIP3 H150258 3.232 1.950 10.343 -1.3402 0.6803 0.1288 31228TIP3 H250259 3.162 2.031 10.236 -0.3125 0.3919 -0.7777 31229TIP3 OH250260 0.775 7.877 1.461 0.1375 0.2970 -0.6206 31229TIP3 H150261 0.756 7.950 1.402 -1.8716 0.6495 0.3935 31229TIP3 H250262 0.851 7.906 1.511 1.3872 0.3191 -2.4188 31230TIP3 OH250263 9.110 5.253 12.162 -0.5021 -0.4167 -0.5302 31230TIP3 H150264 9.155 5.277 12.243 1.1017 -2.7356 -0.6429 31230TIP3 H250265 9.030 5.210 12.192 -0.5670 -0.0955 -0.2279 31231TIP3 OH250266 7.284 10.945 4.393 0.2444 0.0585 0.6451 31231TIP3 H150267 7.305 11.039 4.389 -1.0033 0.4143 1.6043 31231TIP3 H250268 7.368 10.901 4.386 0.8287 1.2370 -0.1202 31232TIP3 OH250269 8.643 9.805 0.561 -0.8214 0.8047 -0.2558 31232TIP3 H150270 8.669 9.746 0.632 -1.2989 -1.6479 -2.0266 31232TIP3 H250271 8.571 9.856 0.598 -1.0668 -0.4103 1.0335 31233TIP3 OH250272 2.192 9.864 1.068 -0.4393 -0.4845 -0.0921 31233TIP3 H150273 2.200 9.931 1.000 1.0623 -0.0396 0.4877 31233TIP3 H250274 2.231 9.904 1.146 -3.6268 -0.3269 1.5763 31234TIP3 OH250275 9.984 2.016 0.229 0.2941 0.2196 0.1273 31234TIP3 H150276 9.896 2.032 0.264 0.3419 -1.1261 0.9685 31234TIP3 H250277 9.969 1.964 0.150 0.2938 1.1415 -0.4934 31235TIP3 OH250278 2.654 6.150 1.326 0.1159 0.1209 0.7510 31235TIP3 H150279 2.706 6.125 1.250 1.5410 -2.0067 2.3059 31235TIP3 H250280 2.687 6.237 1.350 2.2561 -0.6964 1.0224 31236TIP3 OH250281 6.450 2.160 1.382 -0.2641 -0.5562 -0.0118 31236TIP3 H150282 6.468 2.069 1.362 0.2000 -0.1625 -1.5231 31236TIP3 H250283 6.511 2.182 1.452 -0.7233 -1.5161 0.7190 31237TIP3 OH250284 3.137 5.204 4.746 0.1350 -0.4050 -0.3474 31237TIP3 H150285 3.095 5.231 4.828 1.2780 0.6641 -0.0688 31237TIP3 H250286 3.132 5.108 4.747 1.4673 -0.5227 1.7662 31238TIP3 OH250287 9.288 2.867 4.056 -0.2214 -0.0498 0.3805 31238TIP3 H150288 9.297 2.954 4.016 0.8178 -0.6944 -0.8635 31238TIP3 H250289 9.257 2.885 4.145 0.4751 1.6238 0.3333 31239TIP3 OH250290 10.110 2.224 1.981 -0.3908 -0.3705 -0.1816 31239TIP3 H150291 10.082 2.276 2.056 -0.2830 -1.5292 0.6919 31239TIP3 H250292 10.133 2.288 1.914 0.6294 0.7410 1.1651 31240TIP3 OH250293 10.582 9.330 9.021 0.2097 0.3947 -0.5773 31240TIP3 H150294 10.529 9.343 9.099 1.9145 1.5423 0.4734 31240TIP3 H250295 10.645 9.262 9.045 -0.7826 -1.0379 -1.8395 31241TIP3 OH250296 2.494 0.482 0.774 0.0548 -0.4940 -0.0130 31241TIP3 H150297 2.515 0.562 0.823 0.7037 -0.8540 0.3155 31241TIP3 H250298 2.465 0.513 0.688 -2.8360 0.2721 1.0997 31242TIP3 OH250299 11.615 1.462 9.113 0.3170 0.1493 -0.5060 31242TIP3 H150300 11.533 1.511 9.110 0.8072 0.9261 -1.6327 31242TIP3 H250301 11.637 1.460 9.206 -0.0735 1.4835 -0.3567 31243TIP3 OH250302 9.186 1.297 11.585 0.5933 -0.0047 -0.4462 31243TIP3 H150303 9.156 1.245 11.510 2.7996 -0.3401 -1.1772 31243TIP3 H250304 9.251 1.241 11.628 0.0925 0.5929 1.1514 31244TIP3 OH250305 6.478 2.116 3.852 -0.4519 -0.0600 -0.3935 31244TIP3 H150306 6.545 2.097 3.918 -0.3680 -1.1340 -0.7646 31244TIP3 H250307 6.522 2.103 3.768 -0.4683 1.6041 -0.6968 31245TIP3 OH250308 3.930 8.338 12.911 -0.2021 0.3578 -0.2634 31245TIP3 H150309 3.956 8.429 12.896 0.0466 -0.0493 -2.7274 31245TIP3 H250310 3.834 8.342 12.918 -0.1467 0.8660 0.2886 31246TIP3 OH250311 10.083 7.496 8.588 -0.4838 0.4252 -0.1808 31246TIP3 H150312 10.002 7.542 8.569 -0.9085 0.1679 0.9235 31246TIP3 H250313 10.072 7.410 8.547 -0.3516 0.7299 -0.8697 31247TIP3 OH250314 2.043 3.364 1.074 -0.2082 0.2802 0.1842 31247TIP3 H150315 2.095 3.424 1.128 -0.0448 0.5387 -0.2574 31247TIP3 H250316 2.049 3.280 1.119 2.9620 -0.4256 -1.3213 31248TIP3 OH250317 8.571 2.406 1.928 -0.0877 0.2033 0.4959 31248TIP3 H150318 8.624 2.437 1.855 0.3116 2.1834 1.5547 31248TIP3 H250319 8.572 2.311 1.920 1.9492 0.2750 -0.6504 31249TIP3 OH250320 8.020 8.729 1.086 -0.4305 -0.0563 -0.0914 31249TIP3 H150321 8.046 8.642 1.116 -1.1786 -0.2986 -0.1146 31249TIP3 H250322 7.933 8.716 1.048 -0.4634 0.6672 -0.2836 31250TIP3 OH250323 7.565 6.055 12.086 0.6319 -0.2625 0.1414 31250TIP3 H150324 7.586 5.977 12.035 -0.0444 -0.3655 0.0053 31250TIP3 H250325 7.621 6.123 12.049 -0.2747 -0.1847 -1.2067 31251TIP3 OH250326 3.664 10.832 2.814 -0.4496 0.0906 -0.2345 31251TIP3 H150327 3.593 10.769 2.802 -0.0693 -0.0192 -2.3772 31251TIP3 H250328 3.638 10.884 2.890 -3.2137 0.5167 -1.3423 31252TIP3 OH250329 5.187 1.567 0.435 0.0627 -0.0453 -0.1334 31252TIP3 H150330 5.235 1.646 0.459 -0.2984 -0.3136 1.6045 31252TIP3 H250331 5.206 1.555 0.341 1.3458 1.2309 -0.0747 31253TIP3 OH250332 7.984 0.942 3.264 0.0472 -0.1644 0.0329 31253TIP3 H150333 7.905 0.888 3.275 -0.7105 1.0765 1.0552 31253TIP3 H250334 7.967 1.019 3.318 1.0415 1.1611 -1.4572 31254TIP3 OH250335 11.488 10.182 12.105 0.3729 -0.4030 -0.1559 31254TIP3 H150336 11.531 10.223 12.030 1.3857 -1.9214 -0.4632 31254TIP3 H250337 11.403 10.154 12.071 0.9015 -1.2538 -0.8242 31255TIP3 OH250338 7.980 7.658 10.666 0.4792 0.2155 0.2907 31255TIP3 H150339 7.987 7.746 10.628 0.2983 0.2131 0.2536 31255TIP3 H250340 8.056 7.611 10.631 -0.4637 -0.2455 -1.2609 31256TIP3 OH250341 9.875 6.520 2.278 -0.2426 0.2343 0.0009 31256TIP3 H150342 9.830 6.574 2.343 -0.9106 0.7370 -0.8609 31256TIP3 H250343 9.818 6.444 2.267 -0.1999 0.2167 -0.0985 31257TIP3 OH250344 9.018 4.306 2.089 -0.1146 -0.3203 -0.1571 31257TIP3 H150345 9.032 4.242 2.159 1.2194 1.6015 1.4417 31257TIP3 H250346 9.014 4.253 2.010 2.7065 -2.3314 0.8592 31258TIP3 OH250347 8.778 6.203 1.455 0.3692 0.3177 -0.3772 31258TIP3 H150348 8.707 6.232 1.512 -1.7478 1.5511 -3.3733 31258TIP3 H250349 8.742 6.127 1.409 0.7279 1.2729 -2.3293 31259TIP3 OH250350 1.306 7.283 2.068 0.5345 0.1671 0.3734 31259TIP3 H150351 1.383 7.235 2.100 0.7313 -0.6505 -1.2236 31259TIP3 H250352 1.340 7.366 2.036 0.6264 0.1331 0.3843 31260TIP3 OH250353 2.904 4.877 1.997 -0.1492 0.1205 -0.2770 31260TIP3 H150354 2.850 4.937 1.946 -0.9705 -0.0440 0.3763 31260TIP3 H250355 2.867 4.879 2.085 0.2893 -0.7594 -0.0537 31261TIP3 OH250356 6.542 1.137 2.686 -0.1021 -0.4017 -0.2486 31261TIP3 H150357 6.581 1.063 2.640 2.0525 0.1129 0.6510 31261TIP3 H250358 6.577 1.214 2.642 0.3367 0.0885 0.9142 31262TIP3 OH250359 4.087 7.866 11.640 -0.2315 0.0061 -0.1098 31262TIP3 H150360 4.028 7.792 11.629 -0.0576 -0.0872 -0.4464 31262TIP3 H250361 4.030 7.942 11.645 -0.3628 -0.0493 -0.7556 31263TIP3 OH250362 0.390 5.923 9.751 -0.0393 -0.0510 -0.5622 31263TIP3 H150363 0.359 5.981 9.681 0.2332 0.5529 -0.1949 31263TIP3 H250364 0.455 5.867 9.709 1.8476 1.8389 -0.3436 31264TIP3 OH250365 9.329 5.981 0.994 -0.0405 0.4176 0.1018 31264TIP3 H150366 9.370 6.004 1.077 -1.4550 0.8001 0.7110 31264TIP3 H250367 9.372 5.899 0.969 -0.1113 -0.1014 1.5801 31265TIP3 OH250368 1.894 11.160 2.340 -0.1131 0.5269 0.1465 31265TIP3 H150369 1.969 11.102 2.324 -0.4371 0.5665 -1.7882 31265TIP3 H250370 1.923 11.218 2.411 1.1491 -0.3641 0.3989 31266TIP3 OH250371 6.241 11.712 3.823 0.5734 0.2009 0.2243 31266TIP3 H150372 6.334 11.726 3.841 0.6451 2.1679 -1.3477 31266TIP3 H250373 6.198 11.788 3.860 -0.4766 -0.8230 1.1649 31267TIP3 OH250374 6.390 4.173 3.739 -0.2562 0.0813 -0.0517 31267TIP3 H150375 6.459 4.175 3.673 0.8493 -0.1680 1.0619 31267TIP3 H250376 6.319 4.122 3.698 0.0821 0.5989 -1.3227 31268TIP3 OH250377 6.721 8.899 11.532 -0.2811 0.2252 -0.0669 31268TIP3 H150378 6.711 8.940 11.446 -3.2916 -1.0848 -0.4737 31268TIP3 H250379 6.792 8.948 11.574 1.1606 1.0301 -3.1709 31269TIP3 OH250380 6.183 1.709 12.627 -0.6144 0.3753 -0.0214 31269TIP3 H150381 6.158 1.617 12.634 -0.8860 0.5821 2.4290 31269TIP3 H250382 6.279 1.707 12.617 -0.6729 -0.1549 -0.5714 31270TIP3 OH250383 9.279 4.405 9.683 -0.4569 -0.9954 -1.0875 31270TIP3 H150384 9.372 4.424 9.667 -0.7187 -1.1372 -3.1291 31270TIP3 H250385 9.277 4.314 9.712 0.0638 -0.9460 -0.8973 31271TIP3 OH250386 2.779 1.916 1.111 -0.2472 -0.2924 0.3360 31271TIP3 H150387 2.854 1.859 1.091 -0.1070 -0.1345 0.4030 31271TIP3 H250388 2.724 1.911 1.033 -0.2739 -0.5795 0.3733 31272TIP3 OH250389 7.292 6.025 3.062 0.0671 -0.0654 -0.1849 31272TIP3 H150390 7.361 6.083 3.029 -1.1754 1.8174 0.3961 31272TIP3 H250391 7.277 6.054 3.152 -1.1065 -0.8004 -0.1237 31273TIP3 OH250392 6.721 11.588 10.860 -0.1371 -0.4683 0.2551 31273TIP3 H150393 6.746 11.577 10.952 -0.4786 1.1147 0.5673 31273TIP3 H250394 6.801 11.570 10.811 0.8364 1.4723 1.0479 31274TIP3 OH250395 3.399 2.546 3.546 -0.0145 -0.2283 0.6899 31274TIP3 H150396 3.447 2.530 3.465 1.3067 1.7318 1.0142 31274TIP3 H250397 3.337 2.616 3.525 -1.2872 -1.2478 0.8440 31275TIP3 OH250398 6.916 0.904 4.769 0.4776 -0.1474 0.1072 31275TIP3 H150399 6.911 0.840 4.698 0.1816 0.2971 -0.2746 31275TIP3 H250400 6.893 0.854 4.848 -0.4745 -0.3509 -0.2854 31276TIP3 OH250401 3.794 6.620 10.116 -0.1528 -0.4807 0.0658 31276TIP3 H150402 3.887 6.613 10.137 -0.3255 -0.2182 0.9280 31276TIP3 H250403 3.787 6.700 10.064 0.2915 -1.2062 -1.1651 31277TIP3 OH250404 6.350 1.709 13.023 0.5841 0.2845 -0.5035 31277TIP3 H150405 6.407 1.663 13.084 2.8608 2.6369 -0.6745 31277TIP3 H250406 6.324 1.643 12.959 -0.1469 -1.7576 1.7279 31278TIP3 OH250407 5.496 8.712 2.953 -0.5155 -0.3246 0.4358 31278TIP3 H150408 5.566 8.647 2.950 -0.3418 -0.1635 0.8801 31278TIP3 H250409 5.490 8.736 3.045 0.1521 1.0797 0.1353 31279TIP3 OH250410 1.968 9.392 9.328 -0.5069 -0.5578 -0.2485 31279TIP3 H150411 1.941 9.479 9.358 1.8928 1.3055 -3.0359 31279TIP3 H250412 2.056 9.381 9.364 -0.0498 -0.9834 -1.4656 31280TIP3 OH250413 4.005 6.444 1.791 -0.4636 -0.2468 -0.3780 31280TIP3 H150414 4.010 6.387 1.867 -0.6620 0.7479 0.4073 31280TIP3 H250415 3.915 6.474 1.790 -0.4935 -0.3520 -1.0865 31281TIP3 OH250416 6.553 5.793 3.653 -0.5958 0.1179 -0.3592 31281TIP3 H150417 6.604 5.767 3.576 -0.1124 -0.2938 0.0943 31281TIP3 H250418 6.611 5.775 3.727 -0.6282 1.5636 0.0356 31282TIP3 OH250419 0.525 8.878 4.252 0.3900 0.2416 -0.2238 31282TIP3 H150420 0.497 8.963 4.220 1.7189 0.6760 -0.2570 31282TIP3 H250421 0.575 8.840 4.180 1.4442 0.2605 0.4698 31283TIP3 OH250422 2.923 0.111 0.778 0.0879 -0.3237 0.4204 31283TIP3 H150423 2.861 0.132 0.848 -0.3359 -0.0462 -0.0289 31283TIP3 H250424 2.912 0.182 0.715 0.3461 -0.6583 -0.0022 31284TIP3 OH250425 1.555 7.169 8.113 -0.0545 0.4274 0.1616 31284TIP3 H150426 1.556 7.203 8.024 -0.1404 1.9484 0.7157 31284TIP3 H250427 1.642 7.132 8.126 -0.0719 0.1102 -0.5802 31285TIP3 OH250428 5.396 6.122 10.391 -0.0733 0.0497 0.0865 31285TIP3 H150429 5.359 6.039 10.362 1.2881 0.0410 -1.8056 31285TIP3 H250430 5.418 6.107 10.483 -1.2731 -1.1528 0.2071 31286TIP3 OH250431 0.674 11.394 12.914 -0.6462 1.1877 -0.0012 31286TIP3 H150432 0.678 11.299 12.904 -1.3844 1.1017 0.4076 31286TIP3 H250433 0.762 11.424 12.895 -0.6348 0.5144 -1.1064 31287TIP3 OH250434 2.158 5.768 4.436 0.0194 0.0085 0.1069 31287TIP3 H150435 2.151 5.689 4.490 -0.3312 -0.3786 -0.4871 31287TIP3 H250436 2.068 5.801 4.430 0.2080 0.6390 0.6085 31288TIP3 OH250437 11.599 10.985 9.935 0.1992 0.0403 -0.0082 31288TIP3 H150438 11.661 11.032 9.879 0.6909 1.0220 1.3129 31288TIP3 H250439 11.514 11.025 9.917 -0.0694 -1.1469 -1.6503 31289TIP3 OH250440 0.459 9.724 2.497 -0.2855 -0.0301 0.1523 31289TIP3 H150441 0.492 9.705 2.409 3.0654 3.7519 0.2662 31289TIP3 H250442 0.402 9.800 2.485 0.3971 0.6728 1.1858 31290TIP3 OH250443 7.389 6.855 10.039 0.1909 0.5643 0.2200 31290TIP3 H150444 7.314 6.888 10.089 0.5159 0.8176 0.5526 31290TIP3 H250445 7.463 6.906 10.072 0.9033 -1.1925 1.4945 31291TIP3 OH250446 10.855 3.402 3.472 -0.0594 0.1451 -0.7003 31291TIP3 H150447 10.890 3.314 3.462 -1.8203 -0.4259 -2.4498 31291TIP3 H250448 10.764 3.396 3.443 -0.3118 2.4824 -0.6453 31292TIP3 OH250449 5.585 0.621 11.643 0.1955 -0.0287 0.4266 31292TIP3 H150450 5.557 0.609 11.734 -0.0863 -0.9531 0.2335 31292TIP3 H250451 5.680 0.631 11.649 0.0659 1.0204 0.9071 31293TIP3 OH250452 1.785 8.249 2.256 -0.4702 -0.0620 0.0970 31293TIP3 H150453 1.785 8.215 2.166 0.0179 2.2047 -0.8190 31293TIP3 H250454 1.695 8.275 2.271 -0.1034 1.8307 -0.7083 31294TIP3 OH250455 7.368 5.382 12.104 0.5497 0.4561 -0.1857 31294TIP3 H150456 7.395 5.375 12.195 1.3730 1.1290 -0.3726 31294TIP3 H250457 7.274 5.403 12.108 0.0842 -1.5239 0.4642 31295TIP3 OH250458 5.354 6.493 10.258 0.5239 0.5922 -0.1637 31295TIP3 H150459 5.365 6.410 10.212 -0.3959 0.6586 -0.5394 31295TIP3 H250460 5.316 6.468 10.343 -1.2363 0.7019 -0.8696 31296TIP3 OH250461 4.462 5.425 2.077 0.2909 -0.2592 0.4924 31296TIP3 H150462 4.376 5.408 2.115 -0.5889 -1.7026 -1.8703 31296TIP3 H250463 4.523 5.378 2.134 -0.5955 -0.0565 1.6480 31297TIP3 OH250464 10.975 9.170 11.747 -0.2129 0.2064 -0.1971 31297TIP3 H150465 11.058 9.201 11.784 0.4448 -2.7586 1.2076 31297TIP3 H250466 10.950 9.236 11.684 1.8948 2.5034 1.1798 31298TIP3 OH250467 8.861 4.687 10.113 0.4933 -0.2244 -0.1498 31298TIP3 H150468 8.910 4.765 10.140 -0.2402 -0.2680 1.4396 31298TIP3 H250469 8.876 4.681 10.019 1.8562 0.9230 -0.0477 31299TIP3 OH250470 6.606 3.406 1.005 -0.5457 0.1544 0.2672 31299TIP3 H150471 6.541 3.394 1.074 -0.5270 2.2562 0.7322 31299TIP3 H250472 6.566 3.471 0.947 0.7475 0.7751 0.0462 31300TIP3 OH250473 0.135 5.952 7.777 -0.3179 -0.4567 0.4091 31300TIP3 H150474 0.062 5.891 7.769 -2.2351 1.3812 2.3670 31300TIP3 H250475 0.192 5.914 7.843 -0.0828 -1.3538 -0.2944 31301TIP3 OH250476 11.763 1.153 11.875 -0.0330 -0.0224 -0.0208 31301TIP3 H150477 11.727 1.235 11.842 0.5360 1.1489 2.0900 31301TIP3 H250478 11.846 1.142 11.827 0.8353 1.6850 0.9923 31302TIP3 OH250479 9.410 10.664 3.058 0.4851 0.0858 0.1526 31302TIP3 H150480 9.502 10.635 3.057 0.5655 0.3075 -1.3347 31302TIP3 H250481 9.380 10.650 2.969 -0.8519 0.3168 0.5476 31303TIP3 OH250482 4.762 10.587 11.999 0.1497 -0.0312 -0.3934 31303TIP3 H150483 4.794 10.565 12.086 1.0122 0.4488 -0.5831 31303TIP3 H250484 4.709 10.666 12.012 -1.5562 -1.1692 0.0178 31304TIP3 OH250485 8.151 3.813 0.343 -0.0922 0.8504 -0.2542 31304TIP3 H150486 8.075 3.756 0.356 1.1644 -0.7452 0.4304 31304TIP3 H250487 8.216 3.781 0.406 1.7652 1.0689 -1.9842 31305TIP3 OH250488 1.155 0.472 2.825 -0.2870 0.0791 -0.1946 31305TIP3 H150489 1.168 0.456 2.918 2.3501 0.7702 -0.3750 31305TIP3 H250490 1.064 0.447 2.809 -0.7003 -0.3955 2.4672 31306TIP3 OH250491 10.122 11.582 4.311 -0.2950 -0.4348 -0.2637 31306TIP3 H150492 10.038 11.613 4.279 0.2955 1.0012 -0.5097 31306TIP3 H250493 10.100 11.523 4.383 -1.4826 0.6821 0.3188 31307TIP3 OH250494 0.390 8.104 9.255 -0.0789 0.1812 0.5039 31307TIP3 H150495 0.379 8.188 9.209 0.8039 -0.3509 -0.7517 31307TIP3 H250496 0.484 8.101 9.275 -0.1158 -0.5021 0.5747 31308TIP3 OH250497 9.656 7.344 2.963 -0.0926 0.2176 -0.1985 31308TIP3 H150498 9.633 7.384 2.879 -2.1433 -0.0641 0.1669 31308TIP3 H250499 9.601 7.390 3.027 -1.0939 -1.8222 0.4896 31309TIP3 OH250500 10.532 11.058 10.922 0.2146 -0.2789 0.4374 31309TIP3 H150501 10.477 11.032 10.848 0.4494 -0.6777 0.3990 31309TIP3 H250502 10.558 10.975 10.963 0.9912 -0.1107 0.3034 31310TIP3 OH250503 10.267 5.914 10.171 -0.1132 -0.2378 -0.3043 31310TIP3 H150504 10.286 5.916 10.265 -0.2825 -2.5654 -0.1500 31310TIP3 H250505 10.243 6.004 10.149 1.1476 0.6353 1.6062 31311TIP3 OH250506 0.339 3.540 12.037 0.2857 0.3634 0.2333 31311TIP3 H150507 0.321 3.576 12.124 0.6630 0.4242 0.2863 31311TIP3 H250508 0.259 3.558 11.987 -0.9443 -1.8742 1.2617 31312TIP3 OH250509 10.435 3.017 2.113 0.4847 -0.6923 -0.4191 31312TIP3 H150510 10.470 3.058 2.192 -0.3493 0.8421 -0.8032 31312TIP3 H250511 10.342 3.039 2.113 0.1219 -2.0837 -0.9911 31313TIP3 OH250512 1.124 3.069 11.734 0.1444 0.4879 0.4210 31313TIP3 H150513 1.129 3.143 11.673 -1.8111 -0.9623 -1.6938 31313TIP3 H250514 1.176 3.000 11.693 -0.9807 -0.4349 0.4844 31314TIP3 OH250515 2.115 3.493 0.051 0.0781 -0.5440 -0.5059 31314TIP3 H150516 2.089 3.580 0.020 3.5372 0.8314 0.0311 31314TIP3 H250517 2.157 3.452 -0.024 2.4028 0.1093 0.3475 31315TIP3 OH250518 7.024 1.344 3.385 0.3215 -0.2775 -0.4038 31315TIP3 H150519 7.073 1.367 3.306 -0.2580 0.8338 -0.4505 31315TIP3 H250520 6.932 1.342 3.357 0.2423 -1.4777 -0.1162 31316TIP3 OH250521 7.292 7.491 3.594 0.6057 -0.7570 -0.0871 31316TIP3 H150522 7.340 7.467 3.514 0.7864 0.5052 -0.3912 31316TIP3 H250523 7.360 7.522 3.654 0.1944 1.6368 -0.7424 31317TIP3 OH250524 4.692 5.677 11.000 0.4051 0.0888 -0.0947 31317TIP3 H150525 4.709 5.703 11.090 -0.8063 -2.5683 0.9895 31317TIP3 H250526 4.610 5.720 10.977 -0.5619 -1.1431 0.9684 31318TIP3 OH250527 11.006 0.734 1.234 0.3361 0.7674 0.3853 31318TIP3 H150528 11.058 0.705 1.309 1.3721 -0.8285 -0.8716 31318TIP3 H250529 10.915 0.718 1.260 0.7053 -0.2323 1.1357 31319TIP3 OH250530 6.449 6.522 2.881 0.1783 0.1736 -0.9348 31319TIP3 H150531 6.391 6.485 2.947 -0.1991 3.2285 0.6375 31319TIP3 H250532 6.391 6.568 2.820 0.7474 0.3844 -1.3294 31320TIP3 OH250533 10.281 4.552 9.290 -0.2617 -0.2527 0.1253 31320TIP3 H150534 10.278 4.625 9.229 0.6259 0.9990 1.5331 31320TIP3 H250535 10.373 4.528 9.296 -0.4836 -1.1996 0.0531 31321TIP3 OH250536 9.602 5.271 3.917 0.2341 0.2617 0.0970 31321TIP3 H150537 9.688 5.238 3.944 0.1618 -1.0094 -1.1365 31321TIP3 H250538 9.621 5.356 3.877 0.8833 0.1424 0.1305 31322TIP3 OH250539 10.784 3.720 4.293 -0.1010 0.5032 -0.0821 31322TIP3 H150540 10.860 3.744 4.240 -0.6262 -1.5626 -1.9487 31322TIP3 H250541 10.813 3.646 4.345 -0.6374 0.1197 -0.3172 31323TIP3 OH250542 5.163 5.276 9.324 -0.0215 -0.0236 -0.8671 31323TIP3 H150543 5.193 5.256 9.413 -0.4402 -0.6876 -0.8767 31323TIP3 H250544 5.137 5.368 9.328 1.1063 0.3036 -0.6184 31324TIP3 OH250545 11.521 10.955 12.455 0.3241 -0.6199 -0.5472 31324TIP3 H150546 11.545 10.875 12.408 2.5037 -0.9070 0.8792 31324TIP3 H250547 11.540 11.025 12.393 0.6121 -1.1119 -1.0259 31325TIP3 OH250548 10.739 10.088 8.991 -0.0210 -0.1769 0.4055 31325TIP3 H150549 10.672 10.022 8.978 -0.6515 0.4975 0.1438 31325TIP3 H250550 10.718 10.157 8.927 0.0775 0.6937 1.2812 31326TIP3 OH250551 3.796 3.841 10.715 0.3005 0.4605 -0.7293 31326TIP3 H150552 3.742 3.910 10.675 1.0529 0.9333 -0.9436 31326TIP3 H250553 3.821 3.877 10.800 1.1225 0.6736 -1.0538 31327TIP3 OH250554 11.118 5.937 1.145 -0.0242 -0.0682 -0.1036 31327TIP3 H150555 11.120 6.032 1.138 -1.2477 0.0506 0.7189 31327TIP3 H250556 11.103 5.907 1.055 -1.0039 0.6089 -0.1944 31328TIP3 OH250557 3.885 5.618 12.332 -0.0313 -0.4215 -0.2330 31328TIP3 H150558 3.854 5.532 12.306 0.4760 -0.4377 -0.7992 31328TIP3 H250559 3.884 5.670 12.252 1.1853 -0.3604 -0.2302 31329TIP3 OH250560 10.688 6.003 8.156 -0.0817 -0.5923 -0.3885 31329TIP3 H150561 10.656 5.950 8.228 0.3464 0.3000 0.4832 31329TIP3 H250562 10.637 6.084 8.160 -1.0668 -1.0965 -1.9974 31330TIP3 OH250563 1.496 4.300 2.853 -0.3593 -0.2823 0.4341 31330TIP3 H150564 1.526 4.295 2.944 -1.0110 0.5532 0.7084 31330TIP3 H250565 1.421 4.359 2.856 0.5150 0.9478 -0.8901 31331TIP3 OH250566 4.352 11.745 2.036 0.1643 0.4292 0.2434 31331TIP3 H150567 4.374 11.770 2.126 1.1661 -0.8069 0.3843 31331TIP3 H250568 4.261 11.716 2.041 1.0443 -2.6188 1.6424 31332TIP3 OH250569 6.127 6.253 5.270 -0.4578 0.0145 -0.2035 31332TIP3 H150570 6.215 6.221 5.289 -0.3455 0.1540 -0.4841 31332TIP3 H250571 6.132 6.347 5.291 -0.0320 0.3997 -1.9155 31333TIP3 OH250572 2.038 10.975 0.252 -0.0919 -0.0289 -0.1811 31333TIP3 H150573 2.044 10.986 0.157 -0.2108 0.7340 -0.1014 31333TIP3 H250574 1.967 10.912 0.265 -1.0558 0.9747 -0.5339 31334TIP3 OH250575 5.277 3.590 8.869 -0.0426 0.3919 -0.2778 31334TIP3 H150576 5.365 3.627 8.870 -0.2453 0.8945 -0.4065 31334TIP3 H250577 5.221 3.664 8.894 -0.3732 -0.0678 0.3622 31335TIP3 OH250578 6.774 9.136 0.434 0.4927 -0.3122 -0.6597 31335TIP3 H150579 6.846 9.194 0.409 -0.3675 0.6010 -1.0597 31335TIP3 H250580 6.706 9.194 0.467 -0.0675 -1.1684 -0.2537 31336TIP3 OH250581 5.240 8.368 13.094 0.0775 -0.5804 -0.0396 31336TIP3 H150582 5.294 8.389 13.018 1.3134 -0.3855 0.8583 31336TIP3 H250583 5.302 8.359 13.166 -0.9977 -1.4541 0.8195 31337TIP3 OH250584 3.058 2.548 12.935 -0.1044 -0.0927 -0.0092 31337TIP3 H150585 3.062 2.559 13.030 2.3932 0.6091 -0.1292 31337TIP3 H250586 2.988 2.484 12.922 -0.6296 -0.0851 2.2778 31338TIP3 OH250587 3.012 2.621 0.019 0.8528 -0.4171 0.4994 31338TIP3 H150588 3.101 2.640 0.050 0.4498 -0.3410 1.6323 31338TIP3 H250589 2.969 2.578 0.093 -1.1806 2.6849 1.3227 31339TIP3 OH250590 1.184 2.417 1.773 -0.0103 -0.0656 -0.0667 31339TIP3 H150591 1.111 2.412 1.712 0.1825 -1.8702 -0.2097 31339TIP3 H250592 1.173 2.501 1.818 -2.0516 -0.2107 -0.2303 31340TIP3 OH250593 10.055 4.104 9.116 0.4324 0.1688 0.2303 31340TIP3 H150594 9.994 4.069 9.052 0.8573 -2.4660 1.1522 31340TIP3 H250595 10.031 4.197 9.123 -3.2984 -0.6349 0.3399 31341TIP3 OH250596 10.735 10.247 8.738 -0.4802 -0.4412 0.0526 31341TIP3 H150597 10.639 10.238 8.736 -0.4085 -1.4052 0.4022 31341TIP3 H250598 10.765 10.196 8.663 -0.1888 -0.8839 0.4726 31342TIP3 OH250599 2.673 7.472 9.065 0.3854 -0.0006 -0.6620 31342TIP3 H150600 2.731 7.447 8.992 1.4372 1.1801 -0.2697 31342TIP3 H250601 2.726 7.532 9.118 -1.1334 0.9351 -0.1499 31343TIP3 OH250602 8.962 9.086 8.188 -0.2151 -0.0543 0.2021 31343TIP3 H150603 9.033 9.143 8.216 -0.3098 0.1260 0.0747 31343TIP3 H250604 8.994 8.998 8.208 -0.5957 0.1025 1.5820 31344TIP3 OH250605 1.803 10.100 12.601 -0.5523 0.0372 -0.0660 31344TIP3 H150606 1.731 10.163 12.608 -1.1396 -0.3906 -1.7222 31344TIP3 H250607 1.759 10.015 12.593 0.2069 -0.4698 0.9162 31345TIP3 OH250608 7.094 1.358 3.131 -0.2555 -0.0747 0.8618 31345TIP3 H150609 7.147 1.291 3.090 1.0505 1.3096 0.2120 31345TIP3 H250610 7.018 1.369 3.073 2.1333 2.7244 -2.1152 31346TIP3 OH250611 9.870 5.577 12.972 0.3592 -0.2793 -0.7848 31346TIP3 H150612 9.879 5.632 13.049 3.6878 -0.3137 -0.9945 31346TIP3 H250613 9.789 5.528 12.985 0.3945 0.3350 2.2694 31347TIP3 OH250614 4.238 10.617 10.237 0.0845 -0.5243 0.6188 31347TIP3 H150615 4.329 10.588 10.237 -0.5002 -2.5554 2.0301 31347TIP3 H250616 4.221 10.643 10.327 -0.8977 -0.7123 0.4970 31348TIP3 OH250617 3.975 1.950 4.430 0.1859 0.4415 0.3702 31348TIP3 H150618 3.884 1.922 4.439 0.1365 0.1635 -0.7425 31348TIP3 H250619 4.015 1.931 4.514 -0.2636 -1.4383 0.2058 31349TIP3 OH250620 4.995 0.805 11.001 -0.5043 0.1483 0.4063 31349TIP3 H150621 5.010 0.729 11.058 -0.4447 -0.1151 0.0426 31349TIP3 H250622 5.019 0.880 11.055 -0.0851 -0.1252 0.6060 31350TIP3 OH250623 6.231 5.633 12.989 -1.2223 -0.2958 -0.3932 31350TIP3 H150624 6.193 5.548 13.010 -1.6393 -0.7467 -2.6508 31350TIP3 H250625 6.274 5.661 13.069 0.0103 -3.2049 0.0738 31351TIP3 OH250626 2.204 6.719 10.124 0.2624 0.2988 0.2474 31351TIP3 H150627 2.184 6.628 10.103 -1.3566 0.7678 -0.4583 31351TIP3 H250628 2.243 6.754 10.044 -0.3533 0.5463 0.0455 31352TIP3 OH250629 11.139 7.275 11.441 -0.1978 0.3081 -0.2765 31352TIP3 H150630 11.072 7.330 11.481 1.0753 0.8519 1.2224 31352TIP3 H250631 11.176 7.330 11.371 -0.3586 0.5461 -0.1753 31353TIP3 OH250632 0.833 7.494 0.538 -0.2770 0.3912 -0.2498 31353TIP3 H150633 0.911 7.495 0.482 1.5312 1.1753 2.1369 31353TIP3 H250634 0.828 7.404 0.570 -1.3259 -0.0635 -1.5988 31354TIP3 OH250635 0.313 8.870 2.743 -0.1093 0.2255 0.4644 31354TIP3 H150636 0.325 8.775 2.743 0.8758 0.3328 0.2240 31354TIP3 H250637 0.221 8.883 2.765 -0.1784 -0.7734 0.8201 31355TIP3 OH250638 2.532 1.840 11.446 -0.1792 0.3718 0.3323 31355TIP3 H150639 2.482 1.919 11.468 -0.8582 0.5217 -1.5305 31355TIP3 H250640 2.623 1.868 11.442 -0.4753 1.2649 -0.9217 31356TIP3 OH250641 10.274 8.503 4.309 0.4566 0.1426 0.3331 31356TIP3 H150642 10.352 8.511 4.253 1.4957 -1.8066 1.4036 31356TIP3 H250643 10.284 8.572 4.374 -0.6124 2.2485 -1.6006 31357TIP3 OH250644 6.675 6.257 1.814 0.0285 -0.1991 0.0749 31357TIP3 H150645 6.622 6.262 1.734 0.1745 -0.4177 -0.0366 31357TIP3 H250646 6.749 6.201 1.790 0.9001 0.9848 -0.1070 31358TIP3 OH250647 10.245 5.178 10.929 0.3438 0.3043 -0.0688 31358TIP3 H150648 10.178 5.111 10.911 -0.1076 0.7737 -0.1495 31358TIP3 H250649 10.258 5.221 10.845 1.6814 -0.6100 -0.3612 31359TIP3 OH250650 5.270 6.944 3.621 -0.3849 0.5104 -0.1143 31359TIP3 H150651 5.280 6.917 3.712 -0.7103 -1.1163 -0.5287 31359TIP3 H250652 5.175 6.942 3.606 -0.2527 -1.5331 -1.0873 31360TIP3 OH250653 0.799 6.763 0.393 -0.7254 -0.4156 -0.2646 31360TIP3 H150654 0.858 6.771 0.468 -0.5600 -1.7072 -0.2269 31360TIP3 H250655 0.748 6.844 0.394 0.1272 0.1357 0.4969 31361TIP3 OH250656 4.407 5.905 9.844 -0.1105 0.4292 -0.2909 31361TIP3 H150657 4.490 5.951 9.830 1.2211 -1.6046 0.4756 31361TIP3 H250658 4.399 5.848 9.769 -0.2673 -0.1471 0.1601 31362TIP3 OH250659 4.303 4.311 12.117 -0.3188 -0.0835 -0.3091 31362TIP3 H150660 4.350 4.330 12.035 -1.1130 -2.3672 -1.3942 31362TIP3 H250661 4.346 4.366 12.182 0.1371 2.0839 -2.2975 31363TIP3 OH250662 3.440 11.806 10.255 0.4964 0.0817 -0.0262 31363TIP3 H150663 3.504 11.815 10.326 0.3750 -1.5461 0.3263 31363TIP3 H250664 3.487 11.759 10.186 -0.2015 -0.8394 0.1102 31364TIP3 OH250665 2.371 3.281 1.006 -0.5532 -0.0032 -0.2431 31364TIP3 H150666 2.367 3.324 0.920 0.4618 -0.2478 -0.4312 31364TIP3 H250667 2.335 3.194 0.990 0.2715 -0.2918 -0.6000 31365TIP3 OH250668 3.661 9.060 9.798 -0.9539 -0.4106 0.3950 31365TIP3 H150669 3.719 9.020 9.862 0.7736 -0.3987 -1.0941 31365TIP3 H250670 3.711 9.133 9.762 -2.4084 0.4296 -0.0114 31366TIP3 OH250671 6.996 10.517 1.053 0.2307 0.3022 -0.4013 31366TIP3 H150672 6.955 10.600 1.076 0.3202 0.2607 -0.0863 31366TIP3 H250673 7.090 10.536 1.050 0.2503 0.2171 -0.3468 31367TIP3 OH250674 7.265 4.915 1.011 0.7244 -0.2401 -0.4523 31367TIP3 H150675 7.241 4.953 1.096 0.0523 1.1620 -1.2454 31367TIP3 H250676 7.206 4.840 1.001 -0.4420 0.6479 -0.4591 31368TIP3 OH250677 6.358 4.382 2.997 -0.4620 0.0526 -0.1606 31368TIP3 H150678 6.312 4.424 3.070 -0.7555 0.7124 -0.7183 31368TIP3 H250679 6.448 4.371 3.029 -0.2692 1.4959 -0.1441 31369TIP3 OH250680 10.556 7.645 3.366 -0.2537 -0.0362 -0.1818 31369TIP3 H150681 10.518 7.727 3.400 0.7004 0.1791 0.4029 31369TIP3 H250682 10.646 7.645 3.399 0.0878 -0.8068 -1.0720 31370TIP3 OH250683 5.238 5.906 0.520 0.6321 0.3518 0.4296 31370TIP3 H150684 5.328 5.927 0.494 -0.0217 3.2911 0.0867 31370TIP3 H250685 5.233 5.811 0.517 3.1379 0.1790 -1.6061 31371TIP3 OH250686 0.444 0.504 3.231 0.2067 0.3460 0.4553 31371TIP3 H150687 0.521 0.530 3.281 0.5053 0.7713 -0.1982 31371TIP3 H250688 0.452 0.409 3.223 1.8590 0.5677 -1.4285 31372TIP3 OH250689 9.472 10.007 10.862 0.1661 -0.1157 0.3221 31372TIP3 H150690 9.389 10.054 10.865 1.2518 2.1709 -1.8607 31372TIP3 H250691 9.525 10.048 10.931 1.1398 2.1727 -1.6271 31373TIP3 OH250692 3.447 0.221 0.790 0.6590 -0.6036 -0.0974 31373TIP3 H150693 3.379 0.192 0.730 -3.2901 0.9980 3.0697 31373TIP3 H250694 3.482 0.141 0.828 -0.7724 -1.4841 -0.5773 31374TIP3 OH250695 2.372 1.576 1.239 -0.5601 -0.5336 0.4061 31374TIP3 H150696 2.339 1.588 1.150 1.8851 -0.1218 -0.5317 31374TIP3 H250697 2.336 1.650 1.288 0.2106 0.7857 -0.9438 31375TIP3 OH250698 3.101 3.432 9.250 -0.2437 -0.5471 -0.2387 31375TIP3 H150699 3.022 3.441 9.304 -0.6368 0.7203 -0.9796 31375TIP3 H250700 3.077 3.473 9.167 1.6434 1.1573 -0.0075 31376TIP3 OH250701 4.626 9.551 1.143 0.0539 -0.1400 -0.0445 31376TIP3 H150702 4.687 9.477 1.147 1.2758 0.8053 -0.7508 31376TIP3 H250703 4.608 9.571 1.235 0.1103 -0.9674 0.1615 31377TIP3 OH250704 8.899 5.122 7.975 -0.3050 -0.0237 0.1176 31377TIP3 H150705 8.932 5.068 7.903 -0.4521 0.1025 -0.0474 31377TIP3 H250706 8.977 5.154 8.019 -0.1894 0.8890 -0.7263 31378TIP3 OH250707 7.020 9.136 12.193 0.3078 -0.2856 0.0519 31378TIP3 H150708 6.929 9.165 12.192 0.7600 1.2570 0.3228 31378TIP3 H250709 7.027 9.076 12.119 0.0184 2.8081 -2.7265 31379TIP3 OH250710 1.557 1.373 13.183 0.0307 0.0616 -0.0951 31379TIP3 H150711 1.631 1.419 13.144 0.7089 -0.3426 0.7019 31379TIP3 H250712 1.486 1.384 13.119 0.9408 -0.0568 -1.1558 31380TIP3 OH250713 1.106 9.613 0.254 -0.1379 -0.0406 0.3461 31380TIP3 H150714 1.060 9.565 0.323 0.1608 -1.0721 -0.1631 31380TIP3 H250715 1.141 9.545 0.196 0.0552 0.7966 -0.5419 31381TIP3 OH250716 8.153 3.359 11.854 -0.0335 0.0365 0.1296 31381TIP3 H150717 8.076 3.400 11.815 0.9002 1.3453 -0.4241 31381TIP3 H250718 8.220 3.363 11.786 1.6169 2.2709 1.7171 31382TIP3 OH250719 9.537 10.403 2.005 0.0693 -0.4131 0.1258 31382TIP3 H150720 9.517 10.475 1.945 0.4704 -0.3488 0.0697 31382TIP3 H250721 9.548 10.445 2.090 0.5047 -0.3786 0.0563 31383TIP3 OH250722 0.188 8.404 3.129 -0.0404 0.2910 -0.8594 31383TIP3 H150723 0.150 8.387 3.215 0.6361 -0.0158 -0.6139 31383TIP3 H250724 0.199 8.499 3.126 -1.7761 0.5018 -1.3527 31384TIP3 OH250725 9.380 4.166 2.544 -0.2433 -0.0553 -0.4208 31384TIP3 H150726 9.423 4.089 2.506 0.7186 0.0936 0.3185 31384TIP3 H250727 9.453 4.221 2.574 -0.9281 0.9419 -0.5427 31385TIP3 OH250728 8.773 10.968 1.976 -0.3864 0.7128 0.8452 31385TIP3 H150729 8.723 11.046 2.001 0.6666 1.0091 2.1551 31385TIP3 H250730 8.762 10.962 1.881 -2.5215 1.0028 1.0315 31386TIP3 OH250731 2.178 3.215 13.007 -0.3329 0.8964 0.2093 31386TIP3 H150732 2.221 3.165 13.077 -1.1510 0.5389 0.4712 31386TIP3 H250733 2.087 3.222 13.036 -0.9073 -0.0763 -1.2697 31387TIP3 OH250734 4.705 2.408 0.375 0.4573 -0.4123 0.0907 31387TIP3 H150735 4.698 2.375 0.465 -0.2112 -2.0025 -0.5067 31387TIP3 H250736 4.702 2.329 0.321 0.4455 0.5513 -1.3561 31388TIP3 OH250737 11.540 8.388 0.907 0.1622 -0.0537 -0.1486 31388TIP3 H150738 11.569 8.382 0.998 1.4644 -0.6073 -0.5756 31388TIP3 H250739 11.573 8.472 0.877 -0.0521 0.0198 -0.1759 31389TIP3 OH250740 6.237 9.623 3.771 0.5085 0.1070 0.0968 31389TIP3 H150741 6.311 9.568 3.797 0.7440 1.0886 1.6660 31389TIP3 H250742 6.181 9.626 3.849 -1.9814 -1.7612 -1.4740 31390TIP3 OH250743 3.379 7.143 3.830 0.2376 -0.5103 -0.1401 31390TIP3 H150744 3.338 7.187 3.756 1.0626 -0.6140 -0.6615 31390TIP3 H250745 3.308 7.132 3.893 -0.2945 0.2838 -0.5868 31391TIP3 OH250746 7.536 4.786 8.947 -0.0365 -0.8072 -0.5618 31391TIP3 H150747 7.524 4.691 8.951 2.1494 -1.1049 1.7888 31391TIP3 H250748 7.606 4.799 8.885 1.2408 -1.0078 0.7833 31392TIP3 OH250749 3.593 7.940 11.941 -0.1250 -0.6005 0.1233 31392TIP3 H150750 3.615 8.028 11.970 -1.8395 0.2133 -0.8982 31392TIP3 H250751 3.627 7.882 12.010 0.5318 0.8814 1.0779 31393TIP3 OH250752 8.625 5.984 2.470 0.0739 -0.2428 -0.3181 31393TIP3 H150753 8.577 5.965 2.551 0.5486 3.0140 0.8670 31393TIP3 H250754 8.714 6.002 2.500 0.2838 0.9195 -1.5782 31394TIP3 OH250755 7.482 7.368 9.141 -0.2617 -0.4879 0.2284 31394TIP3 H150756 7.520 7.281 9.126 0.7738 -0.1170 0.6406 31394TIP3 H250757 7.555 7.429 9.128 -0.9818 0.3280 -0.0658 31395TIP3 OH250758 11.293 2.521 1.177 -0.6454 0.5807 0.3192 31395TIP3 H150759 11.256 2.466 1.246 0.0247 0.4474 0.5757 31395TIP3 H250760 11.306 2.462 1.104 -2.1004 0.8794 -0.2153 31396TIP3 OH250761 8.833 5.783 2.445 -0.9358 -0.6189 -0.0838 31396TIP3 H150762 8.817 5.778 2.351 -1.2351 0.3200 -0.0869 31396TIP3 H250763 8.845 5.876 2.463 1.1917 -0.9428 0.4827 31397TIP3 OH250764 7.616 1.063 11.171 0.0422 0.2611 0.8277 31397TIP3 H150765 7.666 1.005 11.229 -2.2053 -0.6615 1.9609 31397TIP3 H250766 7.617 1.148 11.215 -0.2150 -0.0106 1.3672 31398TIP3 OH250767 3.671 4.304 11.280 0.0851 0.5591 -0.0605 31398TIP3 H150768 3.633 4.360 11.212 -0.1234 1.5636 0.8650 31398TIP3 H250769 3.751 4.270 11.241 0.2378 1.5425 -0.6175 31399TIP3 OH250770 10.302 4.339 3.868 0.1184 0.4071 -0.1675 31399TIP3 H150771 10.306 4.286 3.948 -1.8070 0.3507 -0.0754 31399TIP3 H250772 10.267 4.423 3.896 -0.9894 0.2435 -0.9895 31400TIP3 OH250773 7.981 2.644 11.351 -0.3125 0.1277 -0.4978 31400TIP3 H150774 7.927 2.616 11.276 -1.4915 0.5267 0.1689 31400TIP3 H250775 8.052 2.694 11.312 -1.1679 0.7399 -1.3293 31401TIP3 OH250776 11.306 6.295 10.748 -0.2693 0.6995 0.2345 31401TIP3 H150777 11.257 6.214 10.765 0.4656 0.4532 1.2710 31401TIP3 H250778 11.377 6.268 10.690 -0.2881 0.6822 0.2200 31402TIP3 OH250779 4.961 7.721 9.121 0.3579 -0.2153 0.2446 31402TIP3 H150780 4.950 7.662 9.047 -0.7293 -2.1277 1.8428 31402TIP3 H250781 5.056 7.728 9.132 0.5525 0.3582 -1.4598 31403TIP3 OH250782 4.186 10.660 10.511 -0.2142 -0.1840 0.6117 31403TIP3 H150783 4.176 10.755 10.515 -0.5576 -0.2413 1.2192 31403TIP3 H250784 4.096 10.626 10.515 -0.0811 -0.5386 0.6233 31404TIP3 OH250785 6.077 5.084 11.782 0.3860 -0.0153 0.8951 31404TIP3 H150786 6.004 5.060 11.725 0.0666 1.0917 0.8127 31404TIP3 H250787 6.133 5.007 11.783 0.8079 0.1901 -1.5334 31405TIP3 OH250788 10.751 8.301 0.280 -0.1701 -0.1527 0.1573 31405TIP3 H150789 10.741 8.395 0.265 1.2238 -0.1698 -1.0714 31405TIP3 H250790 10.836 8.292 0.322 -0.1108 -0.8991 -0.1126 31406TIP3 OH250791 4.019 10.859 2.330 -0.1592 0.3983 0.3988 31406TIP3 H150792 4.107 10.862 2.292 -0.3107 -2.6997 -0.5452 31406TIP3 H250793 4.033 10.843 2.423 0.3278 -0.2369 0.2255 31407TIP3 OH250794 2.535 4.805 2.325 -0.2640 -0.0094 -0.3808 31407TIP3 H150795 2.487 4.761 2.255 1.0653 0.3393 -1.5640 31407TIP3 H250796 2.539 4.741 2.395 0.6474 -1.3953 -1.6333 31408TIP3 OH250797 10.999 11.495 8.704 -0.3150 -0.6785 -0.4789 31408TIP3 H150798 11.047 11.466 8.627 -0.3120 0.5724 -0.9784 31408TIP3 H250799 10.918 11.533 8.669 0.2258 1.0103 -0.0138 31409TIP3 OH250800 1.433 1.328 3.715 0.5976 0.0698 0.7714 31409TIP3 H150801 1.362 1.327 3.780 -1.0415 -0.4417 -0.9178 31409TIP3 H250802 1.510 1.358 3.763 -1.1308 2.3528 2.3330 31410TIP3 OH250803 8.205 2.998 12.670 -0.2450 -0.5407 0.4080 31410TIP3 H150804 8.190 2.920 12.724 -1.2243 -0.5439 0.1649 31410TIP3 H250805 8.151 3.066 12.711 2.6956 0.8359 2.2712 31411TIP3 OH250806 5.763 9.747 12.842 0.2976 -0.0762 0.2666 31411TIP3 H150807 5.821 9.747 12.766 0.1987 1.5695 0.1583 31411TIP3 H250808 5.707 9.670 12.829 -0.6647 0.9318 -2.1055 31412TIP3 OH250809 7.054 0.558 2.121 0.3439 -0.3352 -0.3504 31412TIP3 H150810 7.131 0.596 2.164 0.9251 -1.4339 -0.4009 31412TIP3 H250811 7.029 0.624 2.056 1.4592 -0.1089 -0.5819 31413TIP3 OH250812 8.606 0.075 12.467 -0.1728 0.1807 -0.0447 31413TIP3 H150813 8.611 0.169 12.483 0.4630 -0.0244 1.0617 31413TIP3 H250814 8.601 0.036 12.554 -1.6938 -0.7666 -0.5123 31414TIP3 OH250815 10.333 3.656 12.414 0.2641 -0.5882 0.7344 31414TIP3 H150816 10.324 3.749 12.393 0.6796 -0.7992 -0.4894 31414TIP3 H250817 10.329 3.612 12.328 3.3666 -1.4339 0.9272 31415TIP3 OH250818 5.005 1.463 11.935 -0.0700 -0.1258 0.6521 31415TIP3 H150819 4.937 1.514 11.980 0.1999 0.9783 -0.1333 31415TIP3 H250820 4.958 1.393 11.891 -0.5898 0.0813 0.8668 31416TIP3 OH250821 4.029 7.671 2.765 0.0545 -0.6121 -1.0887 31416TIP3 H150822 4.039 7.662 2.670 0.6217 -2.0934 -0.9221 31416TIP3 H250823 3.967 7.602 2.788 -0.9428 0.4636 -0.5109 31417TIP3 OH250824 2.514 6.019 5.086 0.6800 -0.1033 -0.2727 31417TIP3 H150825 2.519 5.934 5.130 0.8411 -0.1575 -0.3969 31417TIP3 H250826 2.422 6.026 5.060 0.2336 0.5592 1.3140 31418TIP3 OH250827 4.666 7.849 11.361 -0.2167 0.5616 -0.0317 31418TIP3 H150828 4.648 7.864 11.454 -1.7406 -0.6568 -0.0876 31418TIP3 H250829 4.687 7.756 11.355 -0.0772 0.6381 -0.9064 31419TIP3 OH250830 8.554 4.279 10.031 0.3957 0.2329 -0.2915 31419TIP3 H150831 8.567 4.230 9.949 -0.3334 -0.0913 -0.2212 31419TIP3 H250832 8.592 4.365 10.014 0.7610 -0.0226 -0.7785 31420TIP3 OH250833 10.214 4.794 10.764 -0.0811 0.0079 -0.3356 31420TIP3 H150834 10.158 4.751 10.700 -0.4217 1.6776 -1.2119 31420TIP3 H250835 10.295 4.814 10.716 -1.0422 2.9780 -0.9161 31421TIP3 OH250836 10.943 1.149 0.026 -0.4468 -0.1004 0.2074 31421TIP3 H150837 11.018 1.105 -0.015 -0.1232 -1.0907 1.7894 31421TIP3 H250838 10.935 1.108 0.112 -0.7978 2.2109 1.3598 31422TIP3 OH250839 6.911 6.844 2.791 -0.2417 -0.1477 0.2189 31422TIP3 H150840 6.816 6.838 2.800 -0.1241 -1.3111 0.8034 31422TIP3 H250841 6.943 6.846 2.881 0.3874 -1.7669 0.0638 31423TIP3 OH250842 4.933 8.534 2.245 0.0006 -0.3617 0.1401 31423TIP3 H150843 4.964 8.443 2.241 -1.0902 -0.7526 0.2721 31423TIP3 H250844 4.971 8.568 2.326 0.9288 -0.4929 -0.2232 31424TIP3 OH250845 6.909 1.287 10.826 0.2608 1.0851 -0.0442 31424TIP3 H150846 6.911 1.333 10.742 0.1260 1.4809 0.1654 31424TIP3 H250847 6.825 1.241 10.826 0.1135 1.3498 0.0088 31425TIP3 OH250848 4.786 7.047 11.294 0.0478 0.2449 -1.3400 31425TIP3 H150849 4.777 7.002 11.210 0.9614 0.9451 -1.8280 31425TIP3 H250850 4.730 7.124 11.286 -0.6292 -0.1924 -0.9274 31426TIP3 OH250851 6.828 4.868 3.095 -0.1187 -0.2362 -0.0108 31426TIP3 H150852 6.787 4.954 3.103 0.7223 0.0518 1.5474 31426TIP3 H250853 6.908 4.875 3.147 0.1189 -1.8594 -0.1254 31427TIP3 OH250854 1.854 4.424 1.329 -0.6187 0.0161 0.5063 31427TIP3 H150855 1.783 4.462 1.381 0.8658 0.8995 1.9951 31427TIP3 H250856 1.933 4.470 1.359 0.3754 0.4182 -2.3998 31428TIP3 OH250857 1.105 7.256 11.335 -0.3830 0.3880 0.5098 31428TIP3 H150858 1.103 7.170 11.376 -2.9648 0.3480 0.4421 31428TIP3 H250859 1.155 7.310 11.396 -1.3324 -0.4477 2.0989 31429TIP3 OH250860 11.195 3.852 10.372 0.1246 -0.5041 -0.2693 31429TIP3 H150861 11.225 3.943 10.372 0.7036 -0.6906 -0.0297 31429TIP3 H250862 11.115 3.853 10.318 0.0616 0.1624 -0.1732 31430TIP3 OH250863 9.765 0.309 4.358 0.0472 -0.0411 0.1419 31430TIP3 H150864 9.812 0.283 4.437 0.2285 -0.4199 -0.0898 31430TIP3 H250865 9.714 0.385 4.385 0.7883 0.3798 0.4035 31431TIP3 OH250866 9.934 1.647 9.225 0.2739 -0.0411 -0.3597 31431TIP3 H150867 9.879 1.619 9.151 -1.6216 -1.1334 1.3442 31431TIP3 H250868 9.887 1.721 9.263 0.4233 -0.4416 0.6272 31432TIP3 OH250869 2.346 2.593 4.677 0.0178 0.4438 -0.2481 31432TIP3 H150870 2.403 2.521 4.705 -3.6661 -2.0309 1.7375 31432TIP3 H250871 2.297 2.557 4.604 -2.2403 0.6123 1.0909 31433TIP3 OH250872 3.076 5.713 10.267 0.9171 -0.3416 -0.2036 31433TIP3 H150873 3.118 5.664 10.338 0.2822 0.4706 0.7615 31433TIP3 H250874 3.145 5.769 10.231 0.9828 0.0383 0.5063 31434TIP3 OH250875 8.741 9.052 0.777 0.8079 -0.6723 0.1296 31434TIP3 H150876 8.661 9.011 0.809 0.4552 -1.5073 -1.6586 31434TIP3 H250877 8.713 9.139 0.747 0.4369 -1.1355 -0.9247 31435TIP3 OH250878 2.420 10.764 10.968 -0.5571 -0.7285 0.0097 31435TIP3 H150879 2.329 10.765 10.997 -0.8975 -2.3716 -0.8313 31435TIP3 H250880 2.431 10.845 10.918 -1.6466 -0.6497 -0.1215 31436TIP3 OH250881 4.576 11.631 12.922 0.0530 0.0082 0.0542 31436TIP3 H150882 4.660 11.677 12.922 -0.1729 0.6016 -2.7908 31436TIP3 H250883 4.536 11.655 13.006 1.9742 1.1180 0.7209 31437TIP3 OH250884 7.211 1.434 11.822 0.6897 0.0309 -0.3300 31437TIP3 H150885 7.232 1.511 11.874 0.6113 -0.1927 0.0310 31437TIP3 H250886 7.125 1.406 11.853 1.5478 -1.3515 0.9157 31438TIP3 OH250887 0.063 6.753 11.067 -0.6272 -0.1190 -0.3792 31438TIP3 H150888 -0.009 6.790 11.017 -0.2843 -0.5874 -1.2346 31438TIP3 H250889 0.141 6.768 11.013 -0.2352 -0.5490 0.0504 31439TIP3 OH250890 11.474 8.311 12.498 0.2420 0.6163 -0.1034 31439TIP3 H150891 11.504 8.223 12.524 -1.0266 -0.2006 -1.2749 31439TIP3 H250892 11.389 8.296 12.458 -0.1746 2.4611 0.0228 31440TIP3 OH250893 6.364 9.288 0.236 0.2266 -0.8570 -0.0334 31440TIP3 H150894 6.372 9.205 0.284 0.8700 -1.9841 -1.9848 31440TIP3 H250895 6.454 9.310 0.211 -0.2671 -1.6585 -2.8188 31441TIP3 OH250896 11.465 8.820 12.663 0.0100 0.1256 -0.3552 31441TIP3 H150897 11.461 8.764 12.585 3.1261 -0.1939 -0.3966 31441TIP3 H250898 11.492 8.761 12.733 0.5925 1.0456 0.2147 31442TIP3 OH250899 1.162 6.810 4.743 0.0598 -0.3965 -0.2734 31442TIP3 H150900 1.169 6.726 4.788 0.7019 1.0205 2.5359 31442TIP3 H250901 1.101 6.794 4.672 -1.2047 -2.8501 1.2184 31443TIP3 OH250902 11.459 6.781 10.252 -0.3287 0.1893 -0.6064 31443TIP3 H150903 11.426 6.693 10.235 0.5842 0.0307 -1.6743 31443TIP3 H250904 11.547 6.782 10.213 0.3884 1.0224 0.9327 31444TIP3 OH250905 11.022 10.996 1.080 0.3111 0.2497 -0.3158 31444TIP3 H150906 11.095 10.988 1.142 0.3882 -0.4458 -0.4827 31444TIP3 H250907 11.032 10.920 1.022 -0.6713 0.0164 -0.1967 31445TIP3 OH250908 2.817 11.588 8.063 -0.1072 0.0161 -0.1287 31445TIP3 H150909 2.895 11.538 8.086 -0.1985 -0.1439 -0.1581 31445TIP3 H250910 2.750 11.521 8.047 0.2480 0.0495 -2.0262 31446TIP3 OH250911 8.252 11.375 4.570 0.1080 0.1964 0.1596 31446TIP3 H150912 8.345 11.397 4.558 0.3930 -1.1273 -0.1889 31446TIP3 H250913 8.253 11.286 4.606 -1.0054 0.6181 1.3070 31447TIP3 OH250914 8.774 2.112 10.812 -0.4457 0.1557 -0.1339 31447TIP3 H150915 8.824 2.167 10.872 -0.5371 1.1635 -0.9626 31447TIP3 H250916 8.702 2.077 10.865 -0.8155 1.4329 0.2422 31448TIP3 OH250917 4.341 11.700 10.963 -0.3446 -0.3696 0.2835 31448TIP3 H150918 4.405 11.633 10.988 0.8541 0.0791 -1.3827 31448TIP3 H250919 4.258 11.668 10.998 0.2899 -2.4216 0.0666 31449TIP3 OH250920 4.847 3.037 4.969 0.0964 -0.4635 -0.6143 31449TIP3 H150921 4.795 3.026 5.048 1.1145 0.4864 0.2256 31449TIP3 H250922 4.791 3.089 4.911 0.4648 1.5769 0.7289 31450TIP3 OH250923 2.281 10.841 0.288 0.6314 -0.1528 0.7190 31450TIP3 H150924 2.341 10.872 0.356 0.7731 -1.5547 1.2615 31450TIP3 H250925 2.215 10.910 0.280 0.8721 0.2361 1.9522 31451TIP3 OH250926 0.166 7.478 10.139 0.3532 -0.0779 0.5990 31451TIP3 H150927 0.084 7.527 10.128 1.0492 1.1647 0.8052 31451TIP3 H250928 0.156 7.402 10.081 0.1047 1.4331 -1.4610 31452TIP3 OH250929 7.783 1.984 1.352 -0.2227 -0.0735 0.7268 31452TIP3 H150930 7.874 2.013 1.352 -0.1981 -0.0581 -0.9577 31452TIP3 H250931 7.735 2.053 1.306 -1.0345 -0.2523 1.2753 31453TIP3 OH250932 11.742 6.042 3.783 0.3993 0.0216 -0.3916 31453TIP3 H150933 11.767 6.117 3.728 1.0337 -0.5975 -0.9657 31453TIP3 H250934 11.780 6.062 3.869 0.7257 0.2760 -0.5909 31454TIP3 OH250935 10.843 6.644 0.777 -0.0461 -0.1907 0.0174 31454TIP3 H150936 10.902 6.655 0.703 0.3727 -0.7629 0.2566 31454TIP3 H250937 10.883 6.575 0.830 -0.3351 0.1971 0.7726 31455TIP3 OH250938 1.280 9.379 2.204 -0.1191 -0.0817 -0.1086 31455TIP3 H150939 1.336 9.345 2.134 -1.1057 -0.7739 -0.5938 31455TIP3 H250940 1.235 9.301 2.238 -2.4562 0.6867 -1.2601 31456TIP3 OH250941 6.844 6.185 8.582 0.1464 -0.1728 0.3639 31456TIP3 H150942 6.769 6.125 8.580 0.1102 -0.1743 1.3990 31456TIP3 H250943 6.913 6.135 8.624 -0.4891 1.1510 3.1990 31457TIP3 OH250944 2.703 3.096 3.614 -0.3131 0.1445 0.4081 31457TIP3 H150945 2.647 3.173 3.618 -0.9905 -0.3638 1.1971 31457TIP3 H250946 2.651 3.031 3.565 0.8498 0.6286 -1.6085 31458TIP3 OH250947 11.016 1.189 12.318 0.5561 -0.1688 -0.4007 31458TIP3 H150948 11.004 1.277 12.353 -0.4364 -0.1340 -0.7862 31458TIP3 H250949 11.101 1.191 12.274 0.2449 0.7909 -0.9855 31459TIP3 OH250950 2.315 1.895 12.979 -0.1347 0.3261 -0.3080 31459TIP3 H150951 2.327 1.952 12.902 -0.5770 0.6385 -0.1532 31459TIP3 H250952 2.220 1.891 12.990 -0.1172 -0.6731 -0.4834 31460TIP3 OH250953 4.907 1.533 0.417 -0.1943 0.9733 -0.2752 31460TIP3 H150954 4.880 1.519 0.508 -0.6627 -0.1385 -0.5804 31460TIP3 H250955 5.002 1.543 0.422 -0.1961 0.7420 0.3137 31461TIP3 OH250956 5.718 6.436 1.005 0.3614 -0.0430 -0.1178 31461TIP3 H150957 5.742 6.478 0.923 -0.9565 1.5279 0.2426 31461TIP3 H250958 5.710 6.343 0.983 1.1954 0.1834 -1.4754 31462TIP3 OH250959 8.974 0.025 2.677 0.2313 -0.5016 -0.1338 31462TIP3 H150960 8.885 0.035 2.643 0.0245 -1.0866 0.2091 31462TIP3 H250961 8.965 -0.038 2.749 1.0991 -1.4886 -0.8440 31463TIP3 OH250962 5.811 2.586 12.372 -0.0171 0.4420 0.2164 31463TIP3 H150963 5.892 2.540 12.351 -0.0189 0.5369 0.0045 31463TIP3 H250964 5.768 2.530 12.437 -1.5302 -1.4704 -2.2770 31464TIP3 OH250965 10.655 7.695 10.771 -0.4543 0.4483 -0.1401 31464TIP3 H150966 10.737 7.674 10.816 -0.7664 0.5560 0.4906 31464TIP3 H250967 10.637 7.617 10.718 0.5508 0.8007 -1.0424 31465TIP3 OH250968 0.952 10.994 3.283 0.3765 0.3590 -0.2090 31465TIP3 H150969 0.868 11.001 3.329 0.7810 0.8097 0.4777 31465TIP3 H250970 0.990 11.082 3.290 -0.5565 1.1286 -3.3701 31466TIP3 OH250971 1.674 10.960 12.045 -0.2417 -0.8428 -0.0485 31466TIP3 H150972 1.685 10.884 12.103 1.1924 1.1964 2.5701 31466TIP3 H250973 1.621 11.021 12.096 -0.5719 0.3095 -1.7045 31467TIP3 OH250974 5.036 2.819 8.959 0.5076 0.5494 0.1721 31467TIP3 H150975 4.974 2.821 8.887 1.0195 -0.8133 -0.3295 31467TIP3 H250976 5.107 2.877 8.931 0.7965 -0.1288 -0.5120 31468TIP3 OH250977 10.970 8.317 10.030 -0.1089 -0.3605 0.0811 31468TIP3 H150978 11.041 8.256 10.051 -2.3864 -2.4320 2.6317 31468TIP3 H250979 10.893 8.261 10.019 -1.6113 1.8510 -1.5041 31469TIP3 OH250980 8.976 10.484 8.713 -0.2680 0.5707 -0.3288 31469TIP3 H150981 9.011 10.487 8.802 2.2145 -0.5516 -1.1469 31469TIP3 H250982 9.051 10.506 8.658 -1.7881 1.4352 -2.1592 31470TIP3 OH250983 1.281 9.609 10.305 -0.1092 -0.0391 0.3406 31470TIP3 H150984 1.357 9.569 10.263 0.5534 2.5162 -1.1182 31470TIP3 H250985 1.205 9.569 10.262 0.5307 0.6041 -1.4677 31471TIP3 OH250986 0.558 2.290 1.895 -0.2806 0.2012 -0.7123 31471TIP3 H150987 0.555 2.377 1.853 -0.6072 0.0874 -0.9283 31471TIP3 H250988 0.619 2.240 1.841 2.8564 1.3650 1.4843 31472TIP3 OH250989 5.844 6.011 11.966 0.2389 -0.3614 -0.6789 31472TIP3 H150990 5.842 6.106 11.977 0.3610 -0.3780 -0.5098 31472TIP3 H250991 5.781 5.978 12.029 -0.1768 -0.3639 -1.0862 31473TIP3 OH250992 4.476 3.117 12.615 0.3764 0.4199 0.3454 31473TIP3 H150993 4.412 3.112 12.686 0.7360 0.1533 0.6548 31473TIP3 H250994 4.555 3.075 12.650 1.2116 2.0401 0.4839 31474TIP3 OH250995 10.525 0.912 0.350 -0.5288 -0.4147 0.4393 31474TIP3 H150996 10.551 0.852 0.280 0.7061 -0.2543 0.7201 31474TIP3 H250997 10.504 0.855 0.424 0.6626 -0.5346 0.7133 31475TIP3 OH250998 5.966 1.900 0.142 -0.8755 -0.2612 -0.4432 31475TIP3 H150999 5.920 1.924 0.222 -3.5502 1.4132 -2.3332 31475TIP3 H251000 6.038 1.963 0.136 -1.0293 0.0033 0.3250 31476TIP3 OH251001 10.514 6.416 11.636 -0.2926 0.1335 0.7128 31476TIP3 H151002 10.445 6.381 11.581 -0.0407 -0.5364 0.8150 31476TIP3 H251003 10.488 6.393 11.725 -2.1446 3.6044 1.2415 31477TIP3 OH251004 2.837 0.528 11.170 0.3451 -0.2840 -0.1070 31477TIP3 H151005 2.837 0.435 11.193 -1.4971 -0.6799 -1.4953 31477TIP3 H251006 2.846 0.529 11.075 2.5172 1.0902 0.0451 31478TIP3 OH251007 11.085 5.211 3.864 -0.1879 0.2119 0.4962 31478TIP3 H151008 11.074 5.117 3.876 0.1045 0.1835 0.5462 31478TIP3 H251009 11.104 5.245 3.952 0.5065 0.2036 0.3588 31479TIP3 OH251010 10.899 7.701 11.885 -0.1582 0.3155 -0.3063 31479TIP3 H151011 10.986 7.707 11.845 -0.4434 2.1344 -0.7243 31479TIP3 H251012 10.864 7.789 11.879 -2.5815 -0.6438 -1.3076 31480TIP3 OH251013 8.009 10.945 2.427 0.0076 0.1779 0.0265 31480TIP3 H151014 8.093 10.993 2.426 -1.2737 2.5701 -0.5500 31480TIP3 H251015 8.012 10.896 2.509 2.3375 -0.5381 -0.4006 31481TIP3 OH251016 6.586 4.540 8.497 -0.2583 0.4374 0.2690 31481TIP3 H151017 6.637 4.606 8.544 -1.7161 1.5993 0.2584 31481TIP3 H251018 6.533 4.590 8.435 -0.2669 -0.8730 -0.8365 31482TIP3 OH251019 2.568 1.095 11.378 -0.0263 -0.5518 0.2100 31482TIP3 H151020 2.636 1.154 11.411 -0.1813 0.0518 -0.5251 31482TIP3 H251021 2.617 1.022 11.339 0.2324 0.3100 -1.1137 31483TIP3 OH251022 6.404 4.106 1.500 0.6034 -0.1287 -0.0503 31483TIP3 H151023 6.494 4.106 1.466 -0.0204 -0.4676 -1.8134 31483TIP3 H251024 6.396 4.023 1.547 1.5272 0.4003 1.0917 31484TIP3 OH251025 9.081 7.503 11.082 0.1951 0.5684 -1.0398 31484TIP3 H151026 9.137 7.567 11.037 0.7932 2.7278 2.3637 31484TIP3 H251027 9.143 7.440 11.120 -0.1377 -0.0870 -1.5729 31485TIP3 OH251028 5.522 2.894 2.236 -0.4338 -0.7913 -0.4810 31485TIP3 H151029 5.569 2.962 2.187 1.3228 -1.0860 0.7231 31485TIP3 H251030 5.490 2.939 2.314 0.6366 -1.3020 0.2648 31486TIP3 OH251031 11.628 0.366 8.948 -0.0669 -0.1628 -0.0469 31486TIP3 H151032 11.559 0.432 8.960 -1.0527 -0.6362 -2.3969 31486TIP3 H251033 11.592 0.286 8.987 -0.7910 -0.3474 -1.0501 31487TIP3 OH251034 6.041 1.437 2.798 -0.6100 0.3273 0.1426 31487TIP3 H151035 6.092 1.486 2.733 -0.9891 2.9389 1.6617 31487TIP3 H251036 6.105 1.414 2.866 -0.8816 0.8890 0.5914 31488TIP3 OH251037 3.203 2.881 4.703 0.6621 0.2979 0.1018 31488TIP3 H151038 3.175 2.907 4.615 -2.0813 0.3620 0.8803 31488TIP3 H251039 3.245 2.796 4.691 0.8643 0.5819 -1.3365 31489TIP3 OH251040 2.732 3.543 10.506 0.1215 0.3301 -0.1632 31489TIP3 H151041 2.821 3.526 10.538 0.5624 1.0681 -0.9611 31489TIP3 H251042 2.678 3.481 10.554 0.6824 1.6324 2.3314 31490TIP3 OH251043 8.101 5.915 1.523 -0.4860 0.4683 -0.6204 31490TIP3 H151044 8.106 5.897 1.429 -0.2224 0.1898 -0.5559 31490TIP3 H251045 8.107 5.828 1.563 -1.6748 0.4771 -0.3783 31491TIP3 OH251046 10.729 4.012 1.932 0.7674 0.4552 -0.4042 31491TIP3 H151047 10.675 3.989 1.856 -0.8055 0.5236 0.6461 31491TIP3 H251048 10.818 4.015 1.898 0.1969 -0.3095 -2.0694 31492TIP3 OH251049 5.296 1.493 10.503 -0.7968 -0.2907 -0.0970 31492TIP3 H151050 5.340 1.573 10.475 -0.4385 -0.4223 0.0892 31492TIP3 H251051 5.261 1.455 10.422 1.3655 -1.3603 -0.6029 31493TIP3 OH251052 5.865 1.785 12.855 0.6459 0.0802 -0.0517 31493TIP3 H151053 5.937 1.807 12.914 1.1979 -2.3305 0.2656 31493TIP3 H251054 5.855 1.862 12.800 2.5118 1.0234 0.8273 31494TIP3 OH251055 1.171 6.341 4.449 -0.3177 0.4431 -0.1809 31494TIP3 H151056 1.164 6.278 4.520 1.1823 0.1696 -0.2536 31494TIP3 H251057 1.223 6.296 4.382 0.9609 1.8101 -0.1438 31495TIP3 OH251058 8.422 5.191 12.054 -0.2474 0.0240 0.2051 31495TIP3 H151059 8.409 5.211 12.147 1.1794 -0.8506 0.6151 31495TIP3 H251060 8.394 5.271 12.009 -0.7994 0.5254 1.3957 31496TIP3 OH251061 3.209 5.649 9.812 0.2220 -0.4407 -0.4270 31496TIP3 H151062 3.218 5.743 9.828 -0.7808 -0.6667 1.7148 31496TIP3 H251063 3.236 5.638 9.720 0.0967 1.9597 -0.8138 31497TIP3 OH251064 8.800 9.456 12.223 0.0941 0.0087 -0.6620 31497TIP3 H151065 8.758 9.376 12.257 -1.4171 1.2331 0.5275 31497TIP3 H251066 8.893 9.443 12.239 -0.1288 -1.4731 -0.3996 31498TIP3 OH251067 0.245 4.208 12.641 0.1377 -0.0389 0.1345 31498TIP3 H151068 0.297 4.128 12.642 1.1746 0.6140 0.3031 31498TIP3 H251069 0.229 4.228 12.733 -2.0267 -1.2121 0.0797 31499TIP3 OH251070 9.157 11.686 11.316 -0.2327 0.0118 -0.2860 31499TIP3 H151071 9.132 11.609 11.367 0.5038 1.4151 2.3741 31499TIP3 H251072 9.229 11.656 11.261 1.9771 -0.6510 2.7535 31500TIP3 OH251073 8.180 4.198 10.015 -0.2495 -0.2571 0.1768 31500TIP3 H151074 8.150 4.116 10.053 -0.0939 -0.7302 -0.7003 31500TIP3 H251075 8.176 4.184 9.921 1.2149 0.2264 0.0157 31501TIP3 OH251076 2.279 8.940 11.295 0.5466 -0.0377 0.6700 31501TIP3 H151077 2.215 9.001 11.259 -0.3934 -0.9081 0.8109 31501TIP3 H251078 2.346 8.932 11.226 0.9854 1.5562 0.8861 31502TIP3 OH251079 8.810 11.632 4.588 -0.2488 0.4551 -0.4467 31502TIP3 H151080 8.813 11.656 4.681 -0.5066 2.4374 -0.9030 31502TIP3 H251081 8.730 11.674 4.556 -1.5253 -2.2342 -1.0805 31503TIP3 OH251082 10.803 8.434 9.451 -0.2646 -0.8316 -0.0241 31503TIP3 H151083 10.818 8.402 9.540 0.7427 0.8681 0.4619 31503TIP3 H251084 10.834 8.364 9.395 2.7268 -0.4660 0.9941 31504TIP3 OH251085 10.762 2.463 12.173 0.7051 -0.2823 0.8705 31504TIP3 H151086 10.804 2.527 12.116 0.2508 1.2528 2.1788 31504TIP3 H251087 10.688 2.431 12.122 1.8808 -1.0263 -0.4286 31505TIP3 OH251088 5.150 5.014 1.725 0.5767 0.2232 0.6631 31505TIP3 H151089 5.088 4.967 1.670 2.6673 0.3344 -1.9814 31505TIP3 H251090 5.191 4.946 1.779 -0.6177 -0.0639 1.2434 31506TIP3 OH251091 5.890 6.686 1.955 0.2438 0.4674 -0.3004 31506TIP3 H151092 5.820 6.738 1.994 0.1880 0.0534 0.1661 31506TIP3 H251093 5.847 6.639 1.882 0.2587 0.9417 -0.6178 31507TIP3 OH251094 10.316 3.545 9.334 -0.4049 -0.4710 -0.7651 31507TIP3 H151095 10.403 3.575 9.362 -0.8498 1.3987 -1.2457 31507TIP3 H251096 10.260 3.563 9.409 -0.5964 -0.5450 -0.8918 31508TIP3 OH251097 7.777 11.768 8.955 -0.2151 -0.1452 0.1950 31508TIP3 H151098 7.750 11.708 8.885 -1.1978 -0.7893 1.0875 31508TIP3 H251099 7.861 11.733 8.985 -0.2989 -0.4876 0.0358 31509TIP3 OH251100 3.588 7.432 4.105 0.0336 0.6963 -0.6773 31509TIP3 H151101 3.680 7.443 4.128 -0.0894 2.1526 -0.8002 31509TIP3 H251102 3.567 7.509 4.052 -1.4896 0.8521 0.0956 31510TIP3 OH251103 5.532 7.848 1.476 -0.0454 -0.1920 -0.0353 31510TIP3 H151104 5.498 7.874 1.390 -0.4343 2.6149 0.8743 31510TIP3 H251105 5.531 7.928 1.528 -1.1735 -2.0307 3.0759 31511TIP3 OH251106 3.127 5.996 8.984 -0.0393 -1.2350 -0.4071 31511TIP3 H151107 3.059 5.929 8.982 -1.1614 -0.1722 0.3491 31511TIP3 H251108 3.142 6.011 9.077 0.6830 -0.9028 -0.5712 31512TIP3 OH251109 9.548 5.812 10.104 0.5235 0.4525 -0.0446 31512TIP3 H151110 9.599 5.893 10.099 0.2838 0.5346 -1.5867 31512TIP3 H251111 9.457 5.841 10.101 0.3961 0.2208 1.2916 31513TIP3 OH251112 3.273 3.588 11.844 -0.1577 -0.2080 0.1170 31513TIP3 H151113 3.273 3.543 11.928 2.1225 1.0221 0.8781 31513TIP3 H251114 3.205 3.655 11.851 -0.4765 -0.5920 0.6963 31514TIP3 OH251115 11.513 4.397 1.616 -0.4099 0.2353 -0.3671 31514TIP3 H151116 11.587 4.415 1.674 -0.2406 -0.4602 -0.3615 31514TIP3 H251117 11.462 4.330 1.661 -0.0128 -0.6637 -1.2240 31515TIP3 OH251118 6.994 4.017 10.203 -0.0018 -0.0892 1.2050 31515TIP3 H151119 7.025 3.961 10.274 1.3671 1.7284 2.1475 31515TIP3 H251120 7.073 4.036 10.152 -0.3918 1.0586 1.0002 31516TIP3 OH251121 9.142 8.245 1.610 0.5289 0.1799 0.4035 31516TIP3 H151122 9.119 8.160 1.647 0.6788 -0.1708 -0.2945 31516TIP3 H251123 9.218 8.274 1.661 -0.1587 0.3927 1.3412 31517TIP3 OH251124 7.419 10.393 2.804 0.6274 0.3201 -0.4524 31517TIP3 H151125 7.511 10.366 2.799 -0.3583 -4.0746 0.8035 31517TIP3 H251126 7.370 10.319 2.768 -2.5229 3.1412 -2.6327 31518TIP3 OH251127 10.410 6.325 7.283 -0.0283 -0.2928 0.1148 31518TIP3 H151128 10.326 6.280 7.272 0.8307 -1.5263 -2.2121 31518TIP3 H251129 10.474 6.255 7.293 0.9876 0.5044 -0.5109 31519TIP3 OH251130 5.017 8.168 0.677 0.9431 -0.3039 -0.1367 31519TIP3 H151131 5.035 8.075 0.689 1.6770 -0.4130 -1.9001 31519TIP3 H251132 5.100 8.205 0.648 1.2167 1.3119 2.3709 31520TIP3 OH251133 10.299 2.461 12.196 -0.2829 -0.8591 -0.0769 31520TIP3 H151134 10.350 2.471 12.276 -0.5216 -0.2757 0.0117 31520TIP3 H251135 10.256 2.546 12.185 -0.7916 -1.1578 -0.4486 31521TIP3 OH251136 9.403 4.526 3.810 0.1899 0.3156 -0.7249 31521TIP3 H151137 9.465 4.578 3.759 -0.1096 0.7433 -0.6564 31521TIP3 H251138 9.452 4.500 3.888 -0.1967 2.0233 0.1201 31522TIP3 OH251139 9.236 9.438 8.569 -0.2434 -0.2359 0.0203 31522TIP3 H151140 9.150 9.419 8.607 -1.1676 2.8941 -0.2817 31522TIP3 H251141 9.219 9.448 8.475 1.0503 -2.3853 -0.5333 31523TIP3 OH251142 10.421 3.907 9.851 0.3438 0.0609 0.0390 31523TIP3 H151143 10.491 3.847 9.824 -0.5001 -0.4038 -1.1935 31523TIP3 H251144 10.449 3.993 9.819 0.3772 -0.1164 -0.4137 31524TIP3 OH251145 0.441 7.337 0.945 0.2058 -0.3713 -0.2311 31524TIP3 H151146 0.530 7.323 0.978 -0.0305 -1.0540 0.1246 31524TIP3 H251147 0.453 7.378 0.860 0.8679 -0.9541 -0.4211 31525TIP3 OH251148 10.925 10.794 2.410 -0.6123 -0.0471 -0.1245 31525TIP3 H151149 10.970 10.729 2.464 -0.6646 0.4582 0.5468 31525TIP3 H251150 10.988 10.814 2.340 0.4608 1.0278 1.0901 31526TIP3 OH251151 9.633 11.135 13.080 -0.1570 -0.0778 0.2467 31526TIP3 H151152 9.681 11.128 12.998 -0.9303 -1.8653 -0.1105 31526TIP3 H251153 9.572 11.208 13.066 -1.0253 -1.0280 -1.2150 31527TIP3 OH251154 0.964 8.082 10.376 -0.5733 0.3881 0.0954 31527TIP3 H151155 1.052 8.119 10.381 -0.5662 0.5446 -0.9372 31527TIP3 H251156 0.910 8.142 10.427 -0.2783 0.9180 -0.2084 31528TIP3 OH251157 8.287 5.950 10.525 -0.0918 -0.0368 0.6064 31528TIP3 H151158 8.357 5.886 10.537 -0.3627 -0.5126 -0.2467 31528TIP3 H251159 8.208 5.904 10.554 -0.7212 -1.1192 -2.4379 31529TIP3 OH251160 4.133 10.225 9.385 0.2121 0.1195 0.1615 31529TIP3 H151161 4.161 10.166 9.316 -0.2840 -1.4725 1.2597 31529TIP3 H251162 4.203 10.220 9.450 0.7143 1.6615 -0.2324 31530TIP3 OH251163 5.129 10.558 10.804 0.1153 0.6198 -0.2166 31530TIP3 H151164 5.139 10.633 10.747 2.5215 -0.7090 -1.7133 31530TIP3 H251165 5.101 10.487 10.747 -0.9724 0.0771 0.9378 31531TIP3 OH251166 5.522 7.213 11.973 -0.2326 0.0701 0.2194 31531TIP3 H151167 5.471 7.281 12.017 -0.6876 0.5481 -1.0049 31531TIP3 H251168 5.494 7.132 12.015 -1.2175 0.4310 0.2965 31532TIP3 OH251169 0.615 6.023 11.185 -0.0281 0.8267 0.0056 31532TIP3 H151170 0.664 5.972 11.120 -2.3058 -1.2852 -0.2198 31532TIP3 H251171 0.637 6.114 11.166 2.6147 0.0917 -0.9619 31533TIP3 OH251172 11.740 7.484 9.649 0.1121 0.2441 0.1255 31533TIP3 H151173 11.762 7.391 9.651 -1.3247 -0.1495 -0.8477 31533TIP3 H251174 11.736 7.506 9.556 0.3167 1.2483 0.3443 31534TIP3 OH251175 5.145 4.192 11.570 0.2425 0.0283 0.1709 31534TIP3 H151176 5.079 4.176 11.638 0.6543 -1.5776 0.2466 31534TIP3 H251177 5.110 4.265 11.519 -0.3477 0.8929 1.7515 31535TIP3 OH251178 1.564 5.792 11.177 0.3481 -0.5244 -0.2756 31535TIP3 H151179 1.510 5.725 11.135 0.4512 0.0614 -1.3639 31535TIP3 H251180 1.654 5.770 11.151 0.7780 -1.8349 1.9883 31536TIP3 OH251181 3.071 2.880 9.815 -0.2510 0.3160 0.1396 31536TIP3 H151182 3.042 2.950 9.873 1.1479 1.9662 -1.0661 31536TIP3 H251183 3.011 2.884 9.740 -0.1536 0.2493 0.0575 31537TIP3 OH251184 6.428 7.488 1.021 -0.5058 -0.6580 -0.5072 31537TIP3 H151185 6.393 7.554 0.962 -0.8051 -0.6481 -0.3246 31537TIP3 H251186 6.474 7.426 0.964 1.6386 0.8080 -0.5083 31538TIP3 OH251187 4.450 2.330 9.149 0.7793 0.1507 -0.0525 31538TIP3 H151188 4.398 2.327 9.069 -0.1755 1.2274 0.5025 31538TIP3 H251189 4.538 2.352 9.119 0.2142 1.6172 -0.7408 31539TIP3 OH251190 3.511 7.290 11.568 0.1937 0.0655 -0.2934 31539TIP3 H151191 3.513 7.349 11.492 -0.7445 -0.8188 -1.0312 31539TIP3 H251192 3.453 7.334 11.630 1.3620 1.0424 0.1695 31540TIP3 OH251193 6.463 8.666 4.400 -0.2284 0.1526 -0.4400 31540TIP3 H151194 6.530 8.598 4.392 -1.3566 -1.1952 0.8190 31540TIP3 H251195 6.492 8.736 4.342 1.7564 -0.7771 -0.6447 31541TIP3 OH251196 6.784 8.498 10.648 0.6949 1.1635 0.7001 31541TIP3 H151197 6.729 8.423 10.626 2.6205 0.4398 -2.0599 31541TIP3 H251198 6.731 8.548 10.710 -1.7167 -1.1079 0.6553 31542TIP3 OH251199 8.380 8.607 12.860 0.0639 -0.3830 -0.1522 31542TIP3 H151200 8.318 8.543 12.825 0.1293 -0.9804 0.7917 31542TIP3 H251201 8.447 8.555 12.904 -0.5902 0.3408 1.8167 31543TIP3 OH251202 0.781 1.173 2.822 -0.1733 0.1311 -0.5414 31543TIP3 H151203 0.708 1.223 2.785 1.0620 1.4772 -1.2819 31543TIP3 H251204 0.793 1.209 2.910 -0.1612 0.1969 -0.5693 31544TIP3 OH251205 4.088 4.983 3.725 0.1248 0.3375 -0.1607 31544TIP3 H151206 4.058 4.965 3.814 0.2377 -0.3770 -0.2643 31544TIP3 H251207 4.076 4.901 3.678 2.4235 -0.0793 -0.1571 31545TIP3 OH251208 2.511 4.023 12.919 -0.4706 -0.0056 -0.2927 31545TIP3 H151209 2.499 4.091 12.852 -1.4633 -0.6553 -0.7838 31545TIP3 H251210 2.529 3.944 12.869 -0.0423 -0.2579 0.2609 31546TIP3 OH251211 0.752 4.213 1.569 -0.2428 -0.3435 -0.4032 31546TIP3 H151212 0.714 4.141 1.619 -0.3183 0.0899 0.1608 31546TIP3 H251213 0.725 4.196 1.479 -1.2021 -0.4103 -0.1083 31547TIP3 OH251214 4.790 7.086 3.693 -0.1859 -0.2626 -0.2598 31547TIP3 H151215 4.702 7.055 3.674 -1.0356 1.5585 0.4876 31547TIP3 H251216 4.794 7.091 3.789 0.9128 -0.8018 -0.2598 31548TIP3 OH251217 4.206 8.703 11.751 -0.2917 0.3801 -0.6991 31548TIP3 H151218 4.216 8.611 11.725 -0.4426 -0.5987 2.2947 31548TIP3 H251219 4.118 8.726 11.724 -0.4230 -0.5154 -1.0749 31549TIP3 OH251220 4.882 8.519 2.575 -0.0106 0.1182 0.2159 31549TIP3 H151221 4.796 8.557 2.593 -0.4503 -0.7785 0.0283 31549TIP3 H251222 4.897 8.459 2.648 -0.7213 -1.7019 -1.0737 31550TIP3 OH251223 7.506 11.397 4.282 0.4581 -0.3197 0.2638 31550TIP3 H151224 7.514 11.426 4.191 1.8519 0.4121 0.5963 31550TIP3 H251225 7.526 11.475 4.334 2.2773 -1.3382 1.1828 31551TIP3 OH251226 11.255 4.204 10.847 0.1978 -0.1801 -0.0105 31551TIP3 H151227 11.243 4.199 10.942 0.2010 -0.6601 -0.0299 31551TIP3 H251228 11.233 4.294 10.824 -0.0758 -0.1388 0.4097 31552TIP3 OH251229 6.454 8.976 8.388 -0.2880 0.0663 0.3658 31552TIP3 H151230 6.380 8.951 8.333 -1.2278 1.5825 0.8716 31552TIP3 H251231 6.430 8.946 8.476 0.6331 -1.2060 0.2227 31553TIP3 OH251232 1.583 5.266 1.255 -0.0013 0.3630 -0.3143 31553TIP3 H151233 1.677 5.267 1.238 0.5273 3.7656 1.8894 31553TIP3 H251234 1.575 5.229 1.343 -0.3036 2.7595 0.7431 31554TIP3 OH251235 11.476 10.122 3.043 0.0281 0.3759 -0.3059 31554TIP3 H151236 11.383 10.107 3.059 0.1024 -1.3567 -1.2890 31554TIP3 H251237 11.513 10.133 3.130 -1.2593 2.3988 0.0516 31555TIP3 OH251238 11.364 9.664 11.441 -0.0259 0.1216 0.2940 31555TIP3 H151239 11.456 9.638 11.439 0.3527 1.2060 1.9695 31555TIP3 H251240 11.364 9.757 11.419 -0.6862 0.1949 0.5748 31556TIP3 OH251241 10.435 7.968 8.025 0.2125 -0.0934 0.3923 31556TIP3 H151242 10.482 7.923 7.955 -1.4222 -1.9452 0.3691 31556TIP3 H251243 10.345 7.973 7.992 -0.4604 -0.4829 2.0907 31557TIP3 OH251244 1.765 5.548 3.510 0.3477 0.1715 0.0337 31557TIP3 H151245 1.754 5.476 3.573 1.4249 0.1347 0.2045 31557TIP3 H251246 1.747 5.508 3.425 0.1560 -0.1057 0.2016 31558TIP3 OH251247 5.038 5.364 11.396 -0.0247 0.7871 0.3238 31558TIP3 H151248 5.070 5.313 11.321 0.2875 0.1466 0.8877 31558TIP3 H251249 4.980 5.304 11.443 1.5164 0.4057 1.8336 31559TIP3 OH251250 4.143 5.599 9.759 0.4214 0.4118 -0.3999 31559TIP3 H151251 4.238 5.603 9.767 0.4576 1.8977 -1.1711 31559TIP3 H251252 4.123 5.659 9.687 -1.1232 0.3640 -0.0402 31560TIP3 OH251253 3.573 1.706 3.493 0.0893 -0.4192 -0.1564 31560TIP3 H151254 3.506 1.665 3.548 -0.0352 0.0894 0.0814 31560TIP3 H251255 3.656 1.676 3.530 -0.0041 -1.4224 -0.7396 31561TIP3 OH251256 5.866 11.365 10.287 -0.0447 0.1540 -0.4065 31561TIP3 H151257 5.772 11.352 10.275 0.0993 -2.3403 0.5729 31561TIP3 H251258 5.907 11.300 10.230 0.8164 -3.5224 3.7711 31562TIP3 OH251259 5.605 0.933 4.115 -0.6971 0.0534 0.1677 31562TIP3 H151260 5.575 0.846 4.090 -1.8336 -0.0222 1.6551 31562TIP3 H251261 5.683 0.917 4.169 -0.4055 0.0247 -0.2520 31563TIP3 OH251262 2.001 10.026 9.838 0.2555 0.0793 0.4261 31563TIP3 H151263 2.014 9.986 9.924 -2.7854 -1.0666 0.5000 31563TIP3 H251264 1.980 10.117 9.856 0.0214 -0.0649 0.8885 31564TIP3 OH251265 11.468 10.774 11.646 0.6523 0.0945 -0.0483 31564TIP3 H151266 11.431 10.861 11.629 0.7659 0.6557 2.2039 31564TIP3 H251267 11.411 10.714 11.598 1.1762 1.4248 -2.5039 31565TIP3 OH251268 8.464 2.371 12.277 -0.6699 -0.0470 -0.2186 31565TIP3 H151269 8.517 2.387 12.354 -1.1098 -0.9708 0.2902 31565TIP3 H251270 8.527 2.356 12.207 -0.2443 -0.9305 0.3360 31566TIP3 OH251271 5.745 2.907 12.518 -0.1770 0.3379 -0.1798 31566TIP3 H151272 5.683 2.902 12.591 -0.4780 0.6387 -0.4147 31566TIP3 H251273 5.796 2.826 12.525 0.3321 0.7252 0.8426 31567TIP3 OH251274 7.798 10.954 11.298 0.2155 -0.9067 -0.4099 31567TIP3 H151275 7.822 11.021 11.361 0.1947 -0.3377 -1.0046 31567TIP3 H251276 7.814 10.993 11.213 -3.3168 -0.2134 -0.9308 31568TIP3 OH251277 6.541 9.185 3.920 0.2449 -0.7240 -0.1312 31568TIP3 H151278 6.554 9.091 3.914 2.1112 -0.6739 1.9747 31568TIP3 H251279 6.615 9.222 3.871 -0.4157 -0.3200 -0.8512 31569TIP3 OH251280 10.029 4.891 9.696 -0.1378 -0.5394 -0.8934 31569TIP3 H151281 10.029 4.805 9.738 -0.4925 -1.0997 -1.9927 31569TIP3 H251282 10.025 4.872 9.602 0.9702 0.6618 -1.2120 31570TIP3 OH251283 10.600 0.010 9.465 -0.6104 -0.0800 0.3554 31570TIP3 H151284 10.649 0.054 9.534 -0.6322 1.1564 -0.3971 31570TIP3 H251285 10.667 -0.031 9.411 -0.5482 -0.3243 0.6126 31571TIP3 OH251286 4.255 4.600 3.556 -0.2424 -0.0699 0.1244 31571TIP3 H151287 4.322 4.614 3.490 -0.8022 1.9836 -0.0965 31571TIP3 H251288 4.303 4.589 3.638 0.3892 0.1018 -0.2231 31572TIP3 OH251289 8.871 8.392 8.945 0.6363 -0.4536 -0.0370 31572TIP3 H151290 8.837 8.358 9.028 -0.6611 0.4316 -0.1747 31572TIP3 H251291 8.842 8.329 8.879 2.1030 -1.4298 0.2079 31573TIP3 OH251292 8.575 8.389 3.420 0.2305 0.2114 -0.3123 31573TIP3 H151293 8.498 8.395 3.365 -0.0620 1.6353 0.2175 31573TIP3 H251294 8.566 8.305 3.466 -1.1841 0.5289 0.0147 31574TIP3 OH251295 0.291 3.138 4.640 0.3737 0.7014 0.3988 31574TIP3 H151296 0.213 3.084 4.653 -0.4264 2.1406 1.8965 31574TIP3 H251297 0.359 3.095 4.691 -0.1832 0.9201 1.3481 31575TIP3 OH251298 2.670 11.016 4.903 0.6706 0.0084 -0.2322 31575TIP3 H151299 2.656 11.091 4.961 -1.1520 -0.5467 0.0826 31575TIP3 H251300 2.724 10.956 4.955 1.4636 0.7181 -0.1968 31576TIP3 OH251301 6.780 5.104 1.388 0.2694 -0.1219 0.3681 31576TIP3 H151302 6.790 5.195 1.360 -2.0581 0.0132 -0.2717 31576TIP3 H251303 6.791 5.107 1.483 -0.6134 1.0027 0.4610 31577TIP3 OH251304 7.561 9.885 10.720 0.2041 -0.2415 -0.0714 31577TIP3 H151305 7.653 9.891 10.698 0.2240 0.2904 0.1468 31577TIP3 H251306 7.536 9.974 10.745 0.1187 -0.7495 1.7589 31578TIP3 OH251307 2.455 0.115 2.405 -0.1648 -0.3915 -0.0589 31578TIP3 H151308 2.401 0.108 2.326 0.3007 3.1866 -0.8640 31578TIP3 H251309 2.545 0.104 2.374 -0.0664 -0.2568 0.1718 31579TIP3 OH251310 5.516 5.264 1.318 0.0896 0.2348 0.4684 31579TIP3 H151311 5.436 5.217 1.338 -0.0525 -0.1523 -0.9007 31579TIP3 H251312 5.488 5.354 1.299 -0.2449 -0.2450 -1.4874 31580TIP3 OH251313 4.408 7.872 8.288 -0.8114 0.1602 0.9847 31580TIP3 H151314 4.374 7.799 8.339 -0.0042 0.5779 2.1522 31580TIP3 H251315 4.495 7.844 8.260 -0.3146 0.8356 1.8182 31581TIP3 OH251316 8.324 7.349 11.849 -0.2864 0.4959 -0.0071 31581TIP3 H151317 8.412 7.317 11.826 1.1581 2.7402 1.8525 31581TIP3 H251318 8.308 7.421 11.788 -1.2649 -0.4592 -0.9050 31582TIP3 OH251319 3.403 11.596 9.579 0.1066 -0.4443 -0.1844 31582TIP3 H151320 3.366 11.518 9.618 -1.3728 0.1819 -0.2723 31582TIP3 H251321 3.464 11.563 9.513 -0.2456 -1.5129 0.0075 31583TIP3 OH251322 7.215 6.265 2.844 0.3296 -0.5457 -0.0342 31583TIP3 H151323 7.210 6.169 2.838 3.9864 -0.9301 0.5872 31583TIP3 H251324 7.171 6.285 2.927 -0.1035 -1.7116 0.0509 31584TIP3 OH251325 10.198 5.938 2.903 0.3541 -0.1198 0.2769 31584TIP3 H151326 10.109 5.971 2.915 -0.3205 -2.0595 0.9647 31584TIP3 H251327 10.232 5.930 2.992 0.4457 -1.3419 0.1439 31585TIP3 OH251328 6.788 6.458 10.425 -0.3940 0.0585 -0.4231 31585TIP3 H151329 6.774 6.427 10.336 2.1475 0.1403 -0.9162 31585TIP3 H251330 6.825 6.382 10.471 -2.5096 -0.2682 0.8665 31586TIP3 OH251331 4.705 11.130 12.849 0.3025 0.3821 0.0225 31586TIP3 H151332 4.655 11.076 12.788 0.6551 0.6804 -0.5384 31586TIP3 H251333 4.795 11.098 12.843 0.1879 -0.2075 1.0915 31587TIP3 OH251334 0.269 11.004 3.664 -0.9857 0.8670 0.7272 31587TIP3 H151335 0.308 10.920 3.638 0.3980 1.7515 -0.2046 31587TIP3 H251336 0.236 11.041 3.582 0.3904 2.1913 0.7366 31588TIP3 OH251337 3.367 5.493 1.466 -0.7415 -0.4014 -0.2121 31588TIP3 H151338 3.341 5.431 1.535 1.0720 0.1146 1.0009 31588TIP3 H251339 3.350 5.579 1.503 -5.4904 0.1146 -2.7386 31589TIP3 OH251340 5.328 6.502 12.511 0.0084 0.1708 0.1175 31589TIP3 H151341 5.337 6.555 12.590 0.4751 -0.0606 0.2230 31589TIP3 H251342 5.411 6.514 12.465 1.4690 -2.8721 1.6415 31590TIP3 OH251343 1.562 4.384 4.378 -0.3252 -0.9697 0.4353 31590TIP3 H151344 1.487 4.387 4.438 0.7503 -0.0042 1.7945 31590TIP3 H251345 1.559 4.296 4.340 -0.6808 -1.8550 2.4065 31591TIP3 OH251346 0.274 10.687 10.097 -0.2919 -0.0266 -0.4391 31591TIP3 H151347 0.345 10.718 10.154 -1.6803 0.6359 1.0135 31591TIP3 H251348 0.229 10.621 10.150 -1.1737 0.0596 -1.0698 31592TIP3 OH251349 6.133 1.885 9.781 0.2339 -0.0475 0.1822 31592TIP3 H151350 6.143 1.874 9.876 1.3753 -1.3143 -0.0482 31592TIP3 H251351 6.169 1.972 9.763 1.6118 -0.4800 0.7233 31593TIP3 OH251352 0.892 11.144 8.527 -0.1078 -0.5118 0.0510 31593TIP3 H151353 0.823 11.170 8.589 1.2334 0.4378 1.1980 31593TIP3 H251354 0.959 11.103 8.581 1.5575 1.2234 -0.5865 31594TIP3 OH251355 5.146 5.277 12.576 0.3003 -0.4314 -0.3288 31594TIP3 H151356 5.138 5.326 12.657 1.5301 -0.9018 0.1092 31594TIP3 H251357 5.079 5.209 12.581 0.8791 -0.9501 0.6731 31595TIP3 OH251358 8.296 9.391 0.557 -0.0515 -0.6783 0.2565 31595TIP3 H151359 8.346 9.389 0.475 -1.6869 -0.9839 -0.7770 31595TIP3 H251360 8.319 9.309 0.601 0.9714 -0.4323 0.2034 31596TIP3 OH251361 11.416 7.974 1.143 -0.0550 0.7550 -0.0032 31596TIP3 H151362 11.333 7.928 1.154 0.7162 -0.2780 1.9530 31596TIP3 H251363 11.396 8.064 1.169 -0.8252 0.7770 -0.6533 31597TIP3 OH251364 1.113 7.468 4.438 -0.2809 0.4726 0.0671 31597TIP3 H151365 1.021 7.469 4.412 -0.5008 -0.9138 0.6794 31597TIP3 H251366 1.112 7.488 4.531 -0.0369 -0.2211 0.2248 31598TIP3 OH251367 6.058 6.925 10.851 -0.5596 0.2856 -0.2912 31598TIP3 H151368 6.037 6.832 10.846 0.5454 0.0046 -0.0142 31598TIP3 H251369 6.057 6.945 10.945 0.2990 0.2739 -0.2699 31599TIP3 OH251370 11.175 9.901 2.915 -0.0853 -0.2108 -0.2452 31599TIP3 H151371 11.168 9.932 3.005 -0.4056 0.9800 -0.6513 31599TIP3 H251372 11.232 9.824 2.920 -1.8825 -1.5227 1.2611 31600TIP3 OH251373 6.143 9.255 0.898 -0.5930 0.3142 0.0696 31600TIP3 H151374 6.096 9.256 0.815 -3.6772 0.9209 1.6647 31600TIP3 H251375 6.134 9.165 0.930 -0.3378 0.3323 0.1942 31601TIP3 OH251376 7.039 11.044 0.642 0.0553 0.5253 0.0582 31601TIP3 H151377 7.094 11.122 0.642 -0.5688 1.0587 3.0573 31601TIP3 H251378 6.950 11.077 0.633 -0.1568 0.1094 0.5733 31602TIP3 OH251379 3.040 3.635 12.529 0.1261 0.0085 0.2550 31602TIP3 H151380 3.020 3.683 12.448 -0.8076 1.4506 1.2834 31602TIP3 H251381 3.028 3.543 12.506 -1.5118 0.4542 -0.8997 31603TIP3 OH251382 10.125 1.440 8.868 -0.2191 0.8268 0.6699 31603TIP3 H151383 10.169 1.405 8.791 0.3784 0.9657 0.9378 31603TIP3 H251384 10.079 1.517 8.837 0.7912 1.4288 0.6296 31604TIP3 OH251385 8.268 11.055 12.339 0.1508 -0.0286 -0.4812 31604TIP3 H151386 8.174 11.069 12.329 0.1711 0.6486 0.2096 31604TIP3 H251387 8.309 11.122 12.284 0.2315 1.7384 1.6025 31605TIP3 OH251388 7.781 4.660 12.135 0.1076 0.3603 0.3164 31605TIP3 H151389 7.749 4.578 12.173 -0.0016 0.8911 1.4094 31605TIP3 H251390 7.759 4.653 12.042 -0.2234 -0.6925 0.4563 31606TIP3 OH251391 4.697 4.834 0.069 -0.6044 0.0339 -0.8452 31606TIP3 H151392 4.675 4.746 0.038 -1.4516 0.0517 -0.3250 31606TIP3 H251393 4.788 4.846 0.043 -0.1614 -1.3770 -0.0477 31607TIP3 OH251394 5.503 7.077 12.765 -0.3487 0.4738 -0.2483 31607TIP3 H151395 5.441 7.064 12.693 -0.1360 2.0527 -0.7486 31607TIP3 H251396 5.477 7.012 12.830 -1.4624 -0.0301 -1.1502 31608TIP3 OH251397 5.486 4.594 9.232 0.3387 -0.3314 0.6202 31608TIP3 H151398 5.477 4.658 9.302 -0.8664 2.1433 -1.6198 31608TIP3 H251399 5.395 4.572 9.209 0.7203 -1.2329 -0.0814 31609TIP3 OH251400 5.023 10.021 11.299 0.0586 0.3067 0.3635 31609TIP3 H151401 5.065 9.977 11.373 -0.1727 0.7098 0.7364 31609TIP3 H251402 5.051 10.112 11.307 -0.1984 0.4062 0.1156 31610TIP3 OH251403 4.838 11.191 12.514 -0.5743 -0.1357 -0.1687 31610TIP3 H151404 4.921 11.239 12.507 0.4142 -1.9361 -2.0113 31610TIP3 H251405 4.782 11.231 12.447 -0.0269 -0.9498 -1.1498 31611TIP3 OH251406 6.645 9.676 12.349 0.0049 0.1636 -0.2334 31611TIP3 H151407 6.718 9.653 12.292 -0.2693 0.0613 -0.5485 31611TIP3 H251408 6.589 9.732 12.296 -1.8545 -2.4211 -1.1860 31612TIP3 OH251409 8.275 9.828 1.564 -0.2136 0.5612 0.5192 31612TIP3 H151410 8.236 9.826 1.652 -0.3774 -1.7464 0.4344 31612TIP3 H251411 8.208 9.871 1.510 -2.4381 -2.5652 0.5451 31613TIP3 OH251412 9.722 9.039 11.715 0.3252 -0.1460 0.3642 31613TIP3 H151413 9.728 8.957 11.666 0.9323 0.2243 -0.2043 31613TIP3 H251414 9.809 9.049 11.755 1.0516 1.3400 -1.4466 31614TIP3 OH251415 6.571 6.388 2.043 -0.4164 0.0833 0.2536 31614TIP3 H151416 6.603 6.350 1.961 1.7364 1.3396 0.4192 31614TIP3 H251417 6.578 6.317 2.107 1.5350 0.1007 0.1192 31615TIP3 OH251418 0.669 8.990 2.053 -0.1013 0.6579 -0.0933 31615TIP3 H151419 0.748 8.964 2.101 -1.3180 -0.7148 1.2345 31615TIP3 H251420 0.702 9.049 1.985 1.8920 1.3985 1.3958 31616TIP3 OH251421 5.103 4.769 11.459 0.4618 -0.0497 -0.3683 31616TIP3 H151422 5.042 4.832 11.497 1.9459 1.1153 0.1432 31616TIP3 H251423 5.098 4.693 11.517 -0.4803 0.0396 -0.3226 31617TIP3 OH251424 3.455 4.292 5.002 0.2893 -0.6518 0.1921 31617TIP3 H151425 3.457 4.207 4.959 2.3961 -0.0114 -1.1552 31617TIP3 H251426 3.485 4.274 5.092 0.0007 -1.4337 0.1374 31618TIP3 OH251427 11.494 9.394 2.485 0.0571 0.1252 -0.4354 31618TIP3 H151428 11.564 9.420 2.545 0.1282 -0.4669 -0.2559 31618TIP3 H251429 11.489 9.299 2.494 -1.3371 0.2292 0.1871 31619TIP3 OH251430 3.685 7.547 11.535 0.0947 -0.8238 0.2121 31619TIP3 H151431 3.646 7.481 11.592 -1.6076 0.2998 0.4478 31619TIP3 H251432 3.615 7.612 11.523 1.6904 0.9660 0.0630 31620TIP3 OH251433 0.417 9.088 11.728 -0.0929 0.0134 0.5953 31620TIP3 H151434 0.340 9.144 11.733 -0.6181 -0.5552 -0.6243 31620TIP3 H251435 0.438 9.085 11.634 1.3358 0.0470 0.8985 31621TIP3 OH251436 0.527 8.496 11.600 0.3776 -0.7347 -0.2011 31621TIP3 H151437 0.602 8.473 11.545 0.9135 -0.9045 0.5849 31621TIP3 H251438 0.566 8.538 11.676 -0.5089 2.0448 -1.1639 31622TIP3 OH251439 2.124 5.396 12.983 -0.6548 -0.2320 -0.6882 31622TIP3 H151440 2.108 5.490 12.970 -1.7078 -0.2523 0.3090 31622TIP3 H251441 2.061 5.353 12.925 -1.5457 -0.3034 0.2970 31623TIP3 OH251442 9.371 7.751 0.634 -0.4894 -0.3065 0.1939 31623TIP3 H151443 9.315 7.715 0.703 0.6046 0.2538 1.4315 31623TIP3 H251444 9.416 7.675 0.598 0.4712 -0.4365 1.5575 31624TIP3 OH251445 11.321 2.494 10.362 0.0488 -0.2544 0.1901 31624TIP3 H151446 11.404 2.457 10.333 -0.3011 -0.9386 0.0479 31624TIP3 H251447 11.343 2.582 10.394 0.4790 0.4985 -2.0155 31625TIP3 OH251448 11.454 5.849 1.954 0.4306 0.3351 -0.3634 31625TIP3 H151449 11.521 5.782 1.938 0.5144 0.2717 0.2242 31625TIP3 H251450 11.493 5.929 1.920 0.7987 0.2896 -0.0703 31626TIP3 OH251451 7.036 1.805 0.558 -0.1062 -0.2188 0.3443 31626TIP3 H151452 6.941 1.819 0.552 -0.2275 -0.8950 0.5172 31626TIP3 H251453 7.059 1.763 0.475 0.7075 3.1767 -1.3333 31627TIP3 OH251454 3.459 8.394 9.591 0.1422 -0.4450 -0.6244 31627TIP3 H151455 3.520 8.457 9.628 -0.3141 0.4244 -1.2977 31627TIP3 H251456 3.387 8.448 9.558 -0.9241 -1.4239 0.0156 31628TIP3 OH251457 2.154 10.471 9.471 -0.1314 -0.1459 0.2862 31628TIP3 H151458 2.222 10.413 9.438 -1.3141 -1.9753 0.9513 31628TIP3 H251459 2.197 10.557 9.478 1.6665 -0.9277 -0.6787 31629TIP3 OH251460 2.559 7.475 11.454 0.5955 0.6273 0.0797 31629TIP3 H151461 2.571 7.380 11.442 0.4630 0.6307 -0.0829 31629TIP3 H251462 2.465 7.488 11.448 0.5902 0.7322 0.3918 31630TIP3 OH251463 2.629 11.667 9.469 0.4141 0.0382 0.6649 31630TIP3 H151464 2.581 11.624 9.539 -1.0302 -0.8166 -0.7644 31630TIP3 H251465 2.588 11.753 9.461 0.6058 0.1509 0.8801 31631TIP3 OH251466 2.334 2.881 11.607 -0.8462 -0.1536 -0.1305 31631TIP3 H151467 2.255 2.893 11.554 -0.9685 0.9042 0.2683 31631TIP3 H251468 2.309 2.910 11.695 -0.3179 -0.8328 0.2573 31632TIP3 OH251469 0.569 5.398 10.239 0.0370 0.4467 0.2359 31632TIP3 H151470 0.513 5.323 10.219 -0.7023 1.1215 -0.2945 31632TIP3 H251471 0.628 5.367 10.308 -0.3541 -0.5700 0.1197 31633TIP3 OH251472 11.379 10.579 11.500 0.1234 0.1056 0.1245 31633TIP3 H151473 11.330 10.505 11.535 -0.7689 0.1228 -1.0397 31633TIP3 H251474 11.341 10.595 11.414 2.5021 -0.2145 -1.0773 31634TIP3 OH251475 10.692 5.272 0.364 0.3714 -0.3292 -0.3197 31634TIP3 H151476 10.754 5.264 0.292 -0.0368 -1.2356 -0.5824 31634TIP3 H251477 10.608 5.241 0.328 -0.3822 1.3980 -0.1386 31635TIP3 OH251478 10.623 3.023 9.013 0.1303 0.2669 -0.0351 31635TIP3 H151479 10.539 3.050 8.977 0.1006 0.5259 0.2186 31635TIP3 H251480 10.660 2.965 8.947 -0.3900 -0.1057 -0.0058 31636TIP3 OH251481 5.124 2.347 9.864 -0.5383 0.0034 0.6177 31636TIP3 H151482 5.168 2.333 9.948 -0.2592 1.9049 0.8456 31636TIP3 H251483 5.163 2.427 9.830 0.2848 -1.4058 -1.9972 31637TIP3 OH251484 6.401 5.709 0.793 0.6169 -0.5537 -0.4249 31637TIP3 H151485 6.345 5.779 0.758 0.0687 0.6807 2.5841 31637TIP3 H251486 6.346 5.631 0.791 -0.6524 0.2512 0.8030 31638TIP3 OH251487 10.796 8.192 11.349 0.8014 -0.2026 -0.1950 31638TIP3 H151488 10.793 8.285 11.328 1.7456 0.2672 1.5517 31638TIP3 H251489 10.860 8.185 11.420 -1.4587 -1.7699 1.8291 31639TIP3 OH251490 7.068 3.283 13.129 -0.0847 0.3712 -0.0793 31639TIP3 H151491 7.163 3.270 13.133 -0.0188 -0.3794 -2.4386 31639TIP3 H251492 7.046 3.324 13.212 2.2017 -0.0661 0.8182 31640TIP3 OH251493 0.743 3.906 9.765 -0.3384 -0.3668 -0.0836 31640TIP3 H151494 0.662 3.914 9.815 1.4551 0.5866 2.9437 31640TIP3 H251495 0.784 3.827 9.798 1.2206 0.6410 0.5027 31641TIP3 OH251496 0.820 0.945 2.994 0.6748 0.4128 0.6187 31641TIP3 H151497 0.824 1.024 2.940 3.2586 0.2138 0.3907 31641TIP3 H251498 0.797 0.875 2.932 1.7739 0.4811 0.1067 31642TIP3 OH251499 10.852 10.048 2.321 -0.1520 0.5536 -0.4138 31642TIP3 H151500 10.906 10.038 2.243 0.5194 1.0077 -0.0267 31642TIP3 H251501 10.819 10.138 2.315 0.6088 0.8869 0.2476 31643TIP3 OH251502 6.147 3.935 3.196 0.0133 -0.3205 0.4636 31643TIP3 H151503 6.210 4.007 3.192 -1.5863 1.0786 -1.0287 31643TIP3 H251504 6.178 3.873 3.129 0.2679 -0.0329 0.3098 31644TIP3 OH251505 7.815 5.341 3.266 -0.2079 -0.1137 0.5432 31644TIP3 H151506 7.898 5.389 3.260 -1.1270 1.4354 -0.5713 31644TIP3 H251507 7.828 5.280 3.338 2.1882 -0.5022 -0.1149 31645TIP3 OH251508 9.437 3.429 12.455 -0.3694 -0.4911 0.4794 31645TIP3 H151509 9.482 3.359 12.409 1.8433 0.2795 1.3667 31645TIP3 H251510 9.436 3.502 12.392 1.0470 -0.0183 0.9747 31646TIP3 OH251511 8.974 7.039 3.472 -0.5062 -0.2797 -0.2085 31646TIP3 H151512 9.025 6.970 3.430 -1.1787 -0.3856 -0.8839 31646TIP3 H251513 9.017 7.054 3.556 1.3351 0.4833 -1.2447 31647TIP3 OH251514 10.093 2.254 0.899 0.1043 0.0081 0.1270 31647TIP3 H151515 10.144 2.308 0.839 -1.1435 -0.0506 -1.0339 31647TIP3 H251516 10.105 2.164 0.868 -0.7742 0.0058 -0.2256 31648TIP3 OH251517 1.593 10.005 8.882 1.1299 -0.4488 -0.7447 31648TIP3 H151518 1.546 10.074 8.835 -0.4309 -1.0635 -0.1615 31648TIP3 H251519 1.565 10.015 8.973 1.5817 -1.2897 -0.5043 31649TIP3 OH251520 3.478 0.360 2.397 0.6578 0.1156 0.2728 31649TIP3 H151521 3.395 0.397 2.368 1.3809 0.5808 -1.3018 31649TIP3 H251522 3.488 0.391 2.487 -0.7473 0.2447 0.4082 31650TIP3 OH251523 4.060 1.577 11.207 -0.0949 0.0932 -0.3411 31650TIP3 H151524 4.095 1.518 11.140 -1.3608 -1.7422 0.5044 31650TIP3 H251525 4.129 1.582 11.273 -0.4972 -1.7555 0.2949 31651TIP3 OH251526 7.640 0.778 1.820 0.3615 -0.1850 -0.0333 31651TIP3 H151527 7.672 0.867 1.837 0.8460 -0.0893 -1.3480 31651TIP3 H251528 7.716 0.730 1.790 0.2001 -1.1959 1.1111 31652TIP3 OH251529 9.413 3.545 10.952 -0.1015 0.0894 0.7336 31652TIP3 H151530 9.456 3.460 10.965 -0.0763 -0.0467 -0.1748 31652TIP3 H251531 9.435 3.569 10.862 -0.8754 0.6268 0.6818 31653TIP3 OH251532 7.829 0.220 10.379 0.8700 -0.6872 -0.2394 31653TIP3 H151533 7.735 0.222 10.394 0.5290 -2.0803 -1.9653 31653TIP3 H251534 7.844 0.140 10.329 2.8626 -0.0195 -0.7907 31654TIP3 OH251535 5.377 0.409 3.902 0.5203 0.2600 -0.1381 31654TIP3 H151536 5.439 0.336 3.893 2.0782 1.3687 1.0658 31654TIP3 H251537 5.346 0.402 3.992 -0.7004 0.0577 -0.5613 31655TIP3 OH251538 2.607 7.861 3.016 -0.0296 0.2763 0.1124 31655TIP3 H151539 2.574 7.938 3.063 -2.2310 -0.8572 0.5456 31655TIP3 H251540 2.640 7.897 2.933 -1.9695 1.6281 -0.1611 31656TIP3 OH251541 5.142 7.104 12.185 0.5544 -0.2966 0.5312 31656TIP3 H151542 5.181 7.032 12.235 0.6799 -1.1777 -0.7810 31656TIP3 H251543 5.209 7.172 12.185 0.3313 -0.0375 2.0202 31657TIP3 OH251544 3.425 5.323 11.815 0.4854 0.5607 0.0231 31657TIP3 H151545 3.398 5.272 11.739 1.1830 -0.7783 0.6474 31657TIP3 H251546 3.463 5.259 11.875 1.2331 1.7963 0.9135 31658TIP3 OH251547 6.575 8.947 2.976 0.5350 0.1624 -0.1740 31658TIP3 H151548 6.661 8.958 2.935 0.8489 1.2575 0.7248 31658TIP3 H251549 6.592 8.951 3.070 -0.5887 1.4391 0.0178 31659TIP3 OH251550 10.589 5.325 11.589 -0.0714 0.2834 0.1845 31659TIP3 H151551 10.623 5.246 11.631 -2.0009 -0.6989 0.0033 31659TIP3 H251552 10.510 5.296 11.545 -1.6256 2.5894 1.2879 31660TIP3 OH251553 7.307 11.517 0.077 -0.1649 0.3104 0.2254 31660TIP3 H151554 7.365 11.583 0.114 1.5402 -0.8869 -0.1964 31660TIP3 H251555 7.346 11.495 -0.007 -0.4025 -1.5944 0.5742 31661TIP3 OH251556 6.510 10.307 0.193 -0.4304 -0.1197 0.0314 31661TIP3 H151557 6.414 10.309 0.189 -0.4023 0.1991 -0.5777 31661TIP3 H251558 6.533 10.381 0.249 -0.5486 -0.3345 0.3644 31662TIP3 OH251559 5.937 5.702 10.724 0.1152 -0.3734 0.0999 31662TIP3 H151560 5.947 5.719 10.631 -1.7982 -2.7620 -0.6477 31662TIP3 H251561 5.908 5.610 10.729 -0.8362 -0.0238 2.9607 31663TIP3 OH251562 6.858 7.263 11.180 -0.7586 -0.4566 -0.6931 31663TIP3 H151563 6.920 7.325 11.142 1.9555 -2.4302 0.1663 31663TIP3 H251564 6.870 7.273 11.275 -1.7034 -0.9662 -0.5125 31664TIP3 OH251565 2.341 8.420 0.138 -0.0526 0.1856 0.0960 31664TIP3 H151566 2.426 8.376 0.135 -1.1539 -2.1701 0.9050 31664TIP3 H251567 2.304 8.395 0.222 -1.4695 1.3410 -0.1397 31665TIP3 OH251568 2.654 0.459 3.560 0.4540 0.3311 -0.2087 31665TIP3 H151569 2.630 0.529 3.621 0.8385 0.4362 -0.1776 31665TIP3 H251570 2.592 0.468 3.488 1.2061 1.4103 -0.7395 31666TIP3 OH251571 6.407 0.425 3.539 0.6603 0.2992 0.0789 31666TIP3 H151572 6.420 0.477 3.460 -1.0341 0.0281 -0.4230 31666TIP3 H251573 6.445 0.339 3.517 -1.0282 -0.2226 -1.0264 31667TIP3 OH251574 8.966 9.448 4.340 0.0165 -0.4047 0.0681 31667TIP3 H151575 8.928 9.451 4.428 -0.4530 -0.1588 -0.1373 31667TIP3 H251576 9.056 9.478 4.352 -0.3027 0.4988 0.3390 31668TIP3 OH251577 1.645 7.838 2.185 0.1932 0.3152 -0.7371 31668TIP3 H151578 1.674 7.804 2.269 0.7101 0.4176 -0.8694 31668TIP3 H251579 1.557 7.872 2.202 -0.6400 -1.6645 -0.7416 31669TIP3 OH251580 0.678 5.953 12.437 0.7730 -0.2247 0.5061 31669TIP3 H151581 0.733 5.894 12.386 3.2265 1.0871 1.4757 31669TIP3 H251582 0.665 5.907 12.521 0.4803 -0.4714 0.3293 31670TIP3 OH251583 11.198 0.366 8.901 -0.2142 -0.0079 0.4375 31670TIP3 H151584 11.227 0.316 8.824 0.1990 0.2636 0.4110 31670TIP3 H251585 11.157 0.301 8.958 -1.6389 -0.0124 -0.5457 31671TIP3 OH251586 7.727 6.236 4.206 0.3092 -0.3282 -0.0842 31671TIP3 H151587 7.799 6.190 4.249 -0.0300 0.0335 0.8925 31671TIP3 H251588 7.739 6.328 4.230 0.6487 0.0280 -1.5412 31672TIP3 OH251589 10.836 4.964 0.941 -0.0023 -0.3637 0.3422 31672TIP3 H151590 10.897 4.937 0.872 0.0408 0.0297 0.2224 31672TIP3 H251591 10.884 5.030 0.991 -1.0239 1.4570 -0.9843 31673TIP3 OH251592 0.893 5.664 0.244 0.1376 0.1457 -0.0280 31673TIP3 H151593 0.869 5.739 0.190 -0.7805 0.2451 0.4891 31673TIP3 H251594 0.846 5.590 0.203 1.0117 -0.1475 -0.5184 31674TIP3 OH251595 3.571 4.168 2.412 0.0878 -0.1082 0.5238 31674TIP3 H151596 3.612 4.174 2.499 1.0338 -0.8394 0.1496 31674TIP3 H251597 3.615 4.093 2.371 2.4051 2.4477 -2.0286 31675TIP3 OH251598 1.843 11.731 10.653 -0.7582 -0.1094 0.0421 31675TIP3 H151599 1.936 11.712 10.661 -0.9986 -2.0123 -1.1182 31675TIP3 H251600 1.832 11.759 10.562 -0.5982 5.2367 1.3603 31676TIP3 OH251601 7.976 1.835 9.478 0.4167 -0.4834 0.5865 31676TIP3 H151602 8.061 1.791 9.484 -0.1009 -1.5673 0.2365 31676TIP3 H251603 7.968 1.860 9.386 -1.1033 -3.5176 -0.2321 31677TIP3 OH251604 10.370 6.254 10.377 0.3832 0.3478 -0.1596 31677TIP3 H151605 10.449 6.200 10.382 -0.5698 -1.0622 0.3058 31677TIP3 H251606 10.392 6.332 10.427 0.7474 -1.0329 1.9985 31678TIP3 OH251607 6.601 11.527 12.931 -0.0525 -0.0690 0.3163 31678TIP3 H151608 6.673 11.528 12.995 0.9856 -1.0765 -0.7890 31678TIP3 H251609 6.645 11.524 12.846 -1.4174 0.3720 -0.4203 31679TIP3 OH251610 9.449 11.532 2.794 -0.3999 0.5058 -0.6205 31679TIP3 H151611 9.472 11.567 2.708 -0.5584 -1.2473 -1.4182 31679TIP3 H251612 9.532 11.507 2.833 -0.4483 -0.1759 -0.9450 31680TIP3 OH251613 2.616 3.062 10.266 -0.1095 0.5359 -0.2598 31680TIP3 H151614 2.658 2.987 10.224 0.3072 0.5346 0.1499 31680TIP3 H251615 2.676 3.086 10.337 0.0869 1.6616 -0.7889 31681TIP3 OH251616 11.701 2.993 9.249 0.0712 0.2327 -0.1175 31681TIP3 H151617 11.785 2.948 9.246 1.2639 2.3784 -0.5104 31681TIP3 H251618 11.636 2.922 9.251 1.8396 -1.4727 -0.2629 31682TIP3 OH251619 10.303 11.305 2.094 -0.4949 0.0525 0.2268 31682TIP3 H151620 10.213 11.321 2.065 -0.1869 1.6626 0.0657 31682TIP3 H251621 10.295 11.275 2.184 -1.1787 0.3941 0.2821 31683TIP3 OH251622 0.424 5.872 8.486 -0.7150 -0.0710 -0.5970 31683TIP3 H151623 0.461 5.784 8.500 -1.1852 -0.1010 0.5785 31683TIP3 H251624 0.398 5.873 8.394 -0.5955 -1.1250 -0.6540 31684TIP3 OH251625 4.524 3.984 3.101 0.2195 0.1338 -0.2988 31684TIP3 H151626 4.538 3.909 3.043 2.4724 2.3353 -2.9067 31684TIP3 H251627 4.439 4.020 3.075 1.4346 1.4176 -2.8837 31685TIP3 OH251628 9.330 5.977 0.244 -0.7378 0.6884 -0.0471 31685TIP3 H151629 9.396 6.011 0.304 -0.4477 -1.5389 0.9616 31685TIP3 H251630 9.354 6.014 0.159 2.0087 -0.2589 0.2223 31686TIP3 OH251631 4.734 5.524 11.466 -0.2790 -0.3349 -0.4759 31686TIP3 H151632 4.819 5.504 11.504 -0.4980 1.3843 1.0488 31686TIP3 H251633 4.707 5.443 11.424 1.7799 -1.1231 -0.3712 31687TIP3 OH251634 0.512 7.545 3.336 -0.9293 -0.0400 0.0524 31687TIP3 H151635 0.421 7.559 3.360 -1.0462 -0.3536 -0.1918 31687TIP3 H251636 0.513 7.459 3.293 -0.1938 -0.9538 1.8072 31688TIP3 OH251637 10.989 3.442 8.944 0.2110 -0.1395 -0.4395 31688TIP3 H151638 11.005 3.350 8.962 -0.0435 -0.0297 0.3891 31688TIP3 H251639 11.076 3.480 8.932 0.5583 0.1077 2.2704 31689TIP3 OH251640 2.807 3.313 9.934 0.1266 0.4354 0.0082 31689TIP3 H151641 2.842 3.309 10.022 0.8569 -1.0321 -0.3072 31689TIP3 H251642 2.755 3.233 9.926 -3.1033 2.3478 0.3355 31690TIP3 OH251643 9.903 4.965 10.169 -0.6989 -0.0207 -0.0664 31690TIP3 H151644 9.973 4.912 10.131 -1.0213 -2.1468 2.0746 31690TIP3 H251645 9.944 5.009 10.244 -0.6835 2.1036 -1.2393 31691TIP3 OH251646 6.222 9.800 8.371 0.4865 -0.4826 0.2878 31691TIP3 H151647 6.187 9.721 8.413 0.1271 -0.1093 0.6906 31691TIP3 H251648 6.146 9.856 8.358 0.0844 -1.5629 -3.1532 31692TIP3 OH251649 2.286 10.733 12.667 -0.4837 -0.7135 -0.1864 31692TIP3 H151650 2.305 10.641 12.687 1.7209 -0.6372 -1.5566 31692TIP3 H251651 2.289 10.738 12.572 -1.6592 0.5994 -0.1838 31693TIP3 OH251652 11.526 2.211 4.234 -0.5224 -0.3110 -0.4575 31693TIP3 H151653 11.520 2.136 4.294 -0.7720 -0.7476 -1.0194 31693TIP3 H251654 11.436 2.242 4.225 -0.6002 -0.7373 -1.2108 31694TIP3 OH251655 10.076 3.403 3.480 0.1215 0.0392 0.0897 31694TIP3 H151656 10.070 3.311 3.506 0.0308 -0.1230 -0.4762 31694TIP3 H251657 10.059 3.402 3.385 1.8375 0.4273 -0.2591 31695TIP3 OH251658 6.121 11.125 1.544 -0.0319 -0.3151 0.3165 31695TIP3 H151659 6.103 11.219 1.553 1.1889 -0.0978 0.7065 31695TIP3 H251660 6.124 11.110 1.449 0.4814 0.1970 0.2455 31696TIP3 OH251661 10.241 6.412 3.615 -0.2773 0.2535 0.0863 31696TIP3 H151662 10.264 6.326 3.651 0.6585 1.0068 1.3642 31696TIP3 H251663 10.235 6.469 3.692 0.5016 1.6366 -0.8360 31697TIP3 OH251664 4.652 10.699 11.674 0.4541 0.1995 0.1291 31697TIP3 H151665 4.631 10.686 11.766 2.5557 -2.1576 0.3811 31697TIP3 H251666 4.731 10.647 11.660 0.2456 0.5428 -2.9987 31698TIP3 OH251667 0.647 1.545 9.249 0.3718 -0.2320 0.2041 31698TIP3 H151668 0.704 1.590 9.312 0.6877 0.4529 -0.5495 31698TIP3 H251669 0.676 1.578 9.164 -3.1039 2.5775 -0.1470 31699TIP3 OH251670 11.720 4.205 0.593 -0.2416 0.2670 -0.6540 31699TIP3 H151671 11.669 4.246 0.663 -0.3974 0.2569 -0.7610 31699TIP3 H251672 11.670 4.127 0.569 0.1664 -0.1120 -0.2991 31700TIP3 OH251673 3.043 1.459 4.070 -0.0818 -0.0659 0.0284 31700TIP3 H151674 3.022 1.523 4.138 0.7830 1.2773 -0.8995 31700TIP3 H251675 3.113 1.405 4.108 1.1623 1.3631 -0.1138 31701TIP3 OH251676 8.065 5.112 13.157 0.2794 0.1812 -0.0170 31701TIP3 H151677 8.029 5.159 13.232 -1.8355 -1.9931 0.4515 31701TIP3 H251678 7.994 5.111 13.092 -0.0399 -2.7377 0.2401 31702TIP3 OH251679 2.853 10.352 3.564 0.0549 -0.1899 -0.1138 31702TIP3 H151680 2.820 10.263 3.577 0.4193 -0.2451 0.4755 31702TIP3 H251681 2.892 10.350 3.477 0.0255 -0.5990 -0.1225 31703TIP3 OH251682 6.931 2.902 1.669 0.2413 -0.1908 0.4020 31703TIP3 H151683 6.888 2.820 1.692 -0.5499 0.5503 1.6694 31703TIP3 H251684 6.905 2.919 1.578 0.5190 -1.3819 0.0814 31704TIP3 OH251685 1.861 3.313 2.531 -0.3578 0.5389 -0.3739 31704TIP3 H151686 1.819 3.297 2.447 -0.2410 1.5936 -0.6452 31704TIP3 H251687 1.798 3.281 2.596 -0.2998 -0.5929 -0.8583 31705TIP3 OH251688 3.341 4.522 13.063 0.5335 -0.1745 0.1893 31705TIP3 H151689 3.433 4.548 13.049 0.6173 -1.0442 -1.0887 31705TIP3 H251690 3.292 4.579 13.004 0.1839 0.6012 1.2027 31706TIP3 OH251691 5.515 6.486 4.243 -0.0566 0.4705 0.6938 31706TIP3 H151692 5.464 6.556 4.202 1.3385 1.4042 0.4691 31706TIP3 H251693 5.457 6.447 4.308 -1.5783 0.4183 -0.6576 31707TIP3 OH251694 2.901 0.195 3.790 -0.2837 -0.1274 0.1463 31707TIP3 H151695 2.837 0.125 3.783 1.5772 -2.1767 1.8103 31707TIP3 H251696 2.892 0.245 3.709 -2.3846 -1.6754 -0.6620 31708TIP3 OH251697 7.828 5.875 4.082 -0.1138 0.4216 0.0199 31708TIP3 H151698 7.913 5.832 4.090 -1.5047 -2.3996 0.7115 31708TIP3 H251699 7.813 5.915 4.168 0.5528 1.1342 -0.1762 31709TIP3 OH251700 3.637 6.676 8.488 0.1112 -0.3550 -0.3442 31709TIP3 H151701 3.641 6.656 8.394 2.9860 -0.7139 -0.2305 31709TIP3 H251702 3.562 6.735 8.496 -0.5437 -0.7171 -2.7647 31710TIP3 OH251703 11.713 10.276 11.653 0.5666 -0.4430 -0.3365 31710TIP3 H151704 11.703 10.332 11.577 -0.5177 -2.0213 -1.4307 31710TIP3 H251705 11.764 10.201 11.621 -0.8045 -1.6315 0.1706 31711TIP3 OH251706 4.288 11.737 10.565 -0.1128 -0.0950 -0.2424 31711TIP3 H151707 4.204 11.780 10.582 -0.4603 -0.7828 -0.1898 31711TIP3 H251708 4.312 11.698 10.650 -0.1911 -0.6748 -0.4839 31712TIP3 OH251709 11.174 2.786 3.320 -0.0394 0.1681 -0.0979 31712TIP3 H151710 11.111 2.795 3.392 -0.4223 0.5254 -0.4762 31712TIP3 H251711 11.136 2.837 3.249 1.2609 1.3802 0.0474 31713TIP3 OH251712 2.836 6.941 9.338 -0.1165 -0.5574 0.8326 31713TIP3 H151713 2.808 6.955 9.247 2.4831 1.0062 0.1811 31713TIP3 H251714 2.813 7.023 9.382 2.1939 0.3224 0.5408 31714TIP3 OH251715 4.012 9.966 9.085 -0.0515 0.1397 -0.1268 31714TIP3 H151716 4.024 9.875 9.056 -3.4770 0.3358 -2.9242 31714TIP3 H251717 3.971 9.958 9.171 0.5951 -0.9245 0.1069 31715TIP3 OH251718 2.430 3.282 12.041 -0.1591 -0.3109 -0.3358 31715TIP3 H151719 2.360 3.287 11.977 -1.7286 4.0343 1.3757 31715TIP3 H251720 2.386 3.264 12.124 1.0849 0.0036 0.4202 31716TIP3 OH251721 6.718 0.092 3.994 -0.1115 0.4507 0.2993 31716TIP3 H151722 6.634 0.057 4.024 0.4004 -0.7187 0.4299 31716TIP3 H251723 6.763 0.118 4.074 0.3447 -0.5637 0.3858 31717TIP3 OH251724 5.049 4.992 0.977 0.4578 -0.1727 0.1155 31717TIP3 H151725 5.099 5.053 0.921 2.2604 -1.0041 0.7425 31717TIP3 H251726 5.039 4.914 0.923 2.0167 -0.8996 0.8288 31718TIP3 OH251727 0.731 10.884 12.271 -0.2966 -0.6835 0.3801 31718TIP3 H151728 0.752 10.839 12.353 2.1545 1.1801 0.9068 31718TIP3 H251729 0.815 10.887 12.224 -1.6694 -1.8996 -2.3811 31719TIP3 OH251730 4.357 2.021 9.211 0.1118 -0.0996 -0.2922 31719TIP3 H151731 4.307 1.973 9.277 -1.2204 1.4382 -0.0891 31719TIP3 H251732 4.388 2.100 9.257 0.3523 0.3178 -1.1390 31720TIP3 OH251733 7.048 0.061 2.905 0.0299 -0.0614 -0.2689 31720TIP3 H151734 7.074 0.152 2.889 2.8997 -0.6178 0.7481 31720TIP3 H251735 7.081 0.042 2.993 -1.7247 -1.7236 0.0991 31721TIP3 OH251736 10.702 1.969 9.973 0.0789 -0.1981 -0.2240 31721TIP3 H151737 10.685 1.946 9.881 -0.4579 -2.7859 0.4385 31721TIP3 H251738 10.616 1.966 10.015 0.4983 -0.5378 0.6441 31722TIP3 OH251739 2.218 2.804 8.417 -0.7155 0.6567 -0.1439 31722TIP3 H151740 2.126 2.778 8.416 -0.1799 -1.4042 -1.4256 31722TIP3 H251741 2.261 2.737 8.470 0.0896 1.5883 0.4294 31723TIP3 OH251742 8.988 3.526 1.268 -0.4501 -0.0337 0.0299 31723TIP3 H151743 8.900 3.492 1.281 -1.1665 2.0793 1.2774 31723TIP3 H251744 8.979 3.621 1.276 1.5903 0.4351 -2.0922 31724TIP3 OH251745 1.646 8.449 3.646 0.2580 -1.4672 0.5956 31724TIP3 H151746 1.741 8.456 3.637 0.5016 -0.0133 3.1368 31724TIP3 H251747 1.634 8.377 3.708 -0.2646 -1.4996 0.4587 31725TIP3 OH251748 5.398 3.734 3.604 0.4992 0.2374 0.5882 31725TIP3 H151749 5.436 3.693 3.526 -0.6188 1.7471 -0.8262 31725TIP3 H251750 5.351 3.663 3.648 -0.3583 -0.3127 -1.1064 31726TIP3 OH251751 0.495 8.722 1.980 0.4941 0.1289 -0.0228 31726TIP3 H151752 0.550 8.800 1.966 2.0493 -0.9251 -0.0347 31726TIP3 H251753 0.534 8.656 1.923 0.3058 -1.1739 1.3189 31727TIP3 OH251754 11.600 1.831 0.057 -0.1054 0.2413 -0.3619 31727TIP3 H151755 11.582 1.747 0.015 -0.6163 -1.2196 2.5255 31727TIP3 H251756 11.523 1.848 0.110 0.6897 1.7052 0.3747 31728TIP3 OH251757 6.335 6.504 2.083 -0.7042 0.6560 -0.0952 31728TIP3 H151758 6.322 6.530 2.174 -0.0234 -0.5295 0.3739 31728TIP3 H251759 6.418 6.455 2.084 -1.5284 -0.8412 -1.0135 31729TIP3 OH251760 6.438 7.686 2.228 -0.5487 -0.8130 -0.2521 31729TIP3 H151761 6.521 7.716 2.266 -1.8580 1.9337 0.7512 31729TIP3 H251762 6.439 7.591 2.240 3.2394 -1.1890 -2.0888 31730TIP3 OH251763 8.943 8.219 2.394 0.0800 -1.1688 -0.5823 31730TIP3 H151764 8.960 8.299 2.344 -0.3061 -0.7524 -0.0514 31730TIP3 H251765 8.871 8.177 2.347 -0.6304 -0.5204 -0.0958 31731TIP3 OH251766 8.035 4.115 9.526 0.1489 0.6068 -0.5781 31731TIP3 H151767 8.126 4.094 9.547 0.2662 1.9352 0.4071 31731TIP3 H251768 8.041 4.197 9.477 -0.5232 0.8724 -0.2263 31732TIP3 OH251769 11.068 2.938 0.181 -0.5061 0.1167 -0.3823 31732TIP3 H151770 11.021 3.019 0.163 1.8617 1.3449 -1.6087 31732TIP3 H251771 11.049 2.882 0.106 0.3920 0.8350 -1.1701 31733TIP3 OH251772 1.859 6.048 9.072 -0.1245 -0.3577 -0.3342 31733TIP3 H151773 1.918 6.018 9.141 -0.4318 0.6294 0.3732 31733TIP3 H251774 1.918 6.081 9.004 0.1855 -1.5110 -0.6539 31734TIP3 OH251775 9.568 1.180 0.469 0.5795 0.1359 -0.3616 31734TIP3 H151776 9.540 1.188 0.561 2.7408 -0.1868 0.3810 31734TIP3 H251777 9.650 1.229 0.465 0.4167 0.3245 -2.2132 31735TIP3 OH251778 10.093 11.058 2.999 0.6358 -0.0855 -0.3065 31735TIP3 H151779 10.041 11.081 2.922 1.3248 0.0851 -0.7252 31735TIP3 H251780 10.161 11.124 3.003 0.4794 0.0349 0.5823 31736TIP3 OH251781 6.098 9.114 11.617 0.3838 -0.6326 -0.1774 31736TIP3 H151782 6.099 9.206 11.644 -1.5158 -0.5410 -0.2455 31736TIP3 H251783 6.012 9.082 11.646 0.6527 -2.1409 -0.9550 31737TIP3 OH251784 9.575 7.319 0.945 -0.1000 -0.4354 0.1333 31737TIP3 H151785 9.538 7.299 0.859 0.6315 -0.4620 -0.1866 31737TIP3 H251786 9.585 7.233 0.987 -0.9905 -0.3747 0.4733 31738TIP3 OH251787 11.609 0.637 0.614 0.1581 0.1500 -0.4544 31738TIP3 H151788 11.599 0.689 0.693 1.3500 -1.6925 0.9900 31738TIP3 H251789 11.662 0.691 0.555 1.9829 0.3621 1.2782 31739TIP3 OH251790 0.612 2.064 10.417 -0.1261 0.0958 -0.2290 31739TIP3 H151791 0.534 2.046 10.470 0.6325 0.8533 1.1943 31739TIP3 H251792 0.682 2.015 10.460 0.3178 -0.1136 -1.1579 31740TIP3 OH251793 6.792 11.301 11.946 -0.0067 0.0357 -0.2212 31740TIP3 H151794 6.769 11.383 11.989 -0.0764 0.7355 -1.5326 31740TIP3 H251795 6.708 11.258 11.930 -0.0637 0.3260 -0.7054 31741TIP3 OH251796 8.080 9.860 1.042 0.1062 -0.0616 0.6991 31741TIP3 H151797 8.036 9.862 1.128 0.3323 -1.0452 0.8440 31741TIP3 H251798 8.060 9.946 1.004 0.4984 0.6381 1.9825 31742TIP3 OH251799 7.876 11.496 3.394 -0.3321 0.5369 0.4030 31742TIP3 H151800 7.831 11.557 3.454 -1.5541 0.2285 -0.1708 31742TIP3 H251801 7.894 11.419 3.448 0.6945 1.1606 0.9777 31743TIP3 OH251802 3.750 11.257 9.609 -0.6843 0.0571 0.3521 31743TIP3 H151803 3.798 11.278 9.690 2.4763 0.7199 -1.5073 31743TIP3 H251804 3.787 11.174 9.580 0.1640 1.0772 -1.6725 31744TIP3 OH251805 0.324 1.810 3.400 0.2835 -0.1665 0.3755 31744TIP3 H151806 0.251 1.750 3.385 -0.4653 1.3447 -2.9992 31744TIP3 H251807 0.401 1.754 3.407 -0.6915 -1.6265 -0.2112 31745TIP3 OH251808 10.879 3.592 12.373 0.5256 -0.0732 0.3657 31745TIP3 H151809 10.786 3.582 12.396 0.3846 1.3662 0.5200 31745TIP3 H251810 10.910 3.502 12.361 -1.1548 -0.5634 -0.7490 31746TIP3 OH251811 5.240 2.093 0.972 0.4036 -0.0748 0.1892 31746TIP3 H151812 5.192 2.112 0.892 1.5518 -1.2445 -0.8204 31746TIP3 H251813 5.172 2.082 1.039 -0.5355 1.5649 -0.4470 31747TIP3 OH251814 7.092 2.460 10.960 -0.0957 -0.1882 0.4271 31747TIP3 H151815 7.106 2.453 11.054 -0.9526 -0.8567 0.5210 31747TIP3 H251816 7.167 2.414 10.921 -1.1002 -2.3331 0.8700 31748TIP3 OH251817 0.911 2.872 10.262 -0.1863 0.4995 0.0973 31748TIP3 H151818 0.890 2.779 10.265 2.9827 -0.3146 1.0060 31748TIP3 H251819 0.960 2.888 10.343 1.4573 2.3272 -1.1607 31749TIP3 OH251820 10.496 5.013 13.154 -0.2509 0.2419 0.0816 31749TIP3 H151821 10.415 5.042 13.114 0.1672 0.8154 -0.3620 31749TIP3 H251822 10.554 4.994 13.080 -0.2878 -1.1104 0.3623 31750TIP3 OH251823 7.618 7.864 3.190 0.2919 -0.0542 -0.0183 31750TIP3 H151824 7.648 7.788 3.140 1.5455 0.4341 -0.0543 31750TIP3 H251825 7.637 7.842 3.281 0.2135 0.0134 0.0142 31751TIP3 OH251826 10.960 7.307 3.689 -0.1114 0.3068 -0.2349 31751TIP3 H151827 10.915 7.247 3.748 -0.9008 2.4750 1.4591 31751TIP3 H251828 10.912 7.299 3.606 -1.8313 0.4617 0.7045 31752TIP3 OH251829 11.292 2.179 0.874 -0.1391 -0.4573 0.2672 31752TIP3 H151830 11.222 2.235 0.841 -1.4693 -0.9890 2.0284 31752TIP3 H251831 11.366 2.238 0.889 -0.8462 0.4558 0.2007 31753TIP3 OH251832 0.733 8.972 12.094 0.1406 -0.4445 -0.2521 31753TIP3 H151833 0.712 9.063 12.113 -1.1328 -0.8772 0.5714 31753TIP3 H251834 0.820 8.959 12.131 0.7064 0.6510 -1.1545 31754TIP3 OH251835 4.559 10.978 12.643 0.7643 -0.6419 -0.3720 31754TIP3 H151836 4.470 11.012 12.653 -0.8503 -4.4769 -0.2270 31754TIP3 H251837 4.580 10.991 12.551 -0.2119 -0.2631 -0.5508 31755TIP3 OH251838 7.878 11.649 2.516 -0.1446 0.0745 -0.2654 31755TIP3 H151839 7.858 11.644 2.422 -0.5099 0.6139 -0.2179 31755TIP3 H251840 7.837 11.730 2.545 -0.4771 -0.3515 0.4729 31756TIP3 OH251841 2.070 6.592 10.627 -0.3201 -0.0812 -0.3796 31756TIP3 H151842 2.161 6.577 10.653 -0.2121 0.1012 -0.6486 31756TIP3 H251843 2.022 6.600 10.709 0.3887 2.8856 -0.1489 31757TIP3 OH251844 11.416 9.237 1.770 -0.0043 -0.1332 -0.2781 31757TIP3 H151845 11.423 9.287 1.689 -1.1987 -1.2465 -1.1259 31757TIP3 H251846 11.435 9.147 1.744 -0.1495 -0.4633 0.7269 31758TIP3 OH251847 1.012 2.283 12.719 0.5141 -0.4952 0.4105 31758TIP3 H151848 1.022 2.198 12.676 1.8425 -0.7217 1.1207 31758TIP3 H251849 1.098 2.302 12.755 0.2990 1.2812 0.0603 31759TIP3 OH251850 5.321 4.247 3.278 -0.3522 0.0244 0.5122 31759TIP3 H151851 5.252 4.291 3.328 -0.8108 0.1277 -0.2065 31759TIP3 H251852 5.280 4.224 3.195 0.3794 -0.2342 0.2152 31760TIP3 OH251853 9.847 2.375 10.789 -0.2692 0.3648 -0.0760 31760TIP3 H151854 9.842 2.315 10.715 -0.2014 -0.2497 0.4089 31760TIP3 H251855 9.811 2.325 10.863 0.1202 0.7984 0.4129 31761TIP3 OH251856 0.737 0.392 8.620 -0.0732 0.5923 -0.3332 31761TIP3 H151857 0.776 0.309 8.591 0.0805 0.7608 -0.6063 31761TIP3 H251858 0.753 0.394 8.714 -1.5138 -0.4681 -0.0221 31762TIP3 OH251859 4.458 6.287 9.545 -0.0728 -0.0042 -0.1687 31762TIP3 H151860 4.411 6.361 9.585 -0.5769 -1.0992 1.3255 31762TIP3 H251861 4.389 6.232 9.508 0.0091 -1.3741 1.6129 31763TIP3 OH251862 8.511 9.097 0.408 0.2768 -1.0787 0.0121 31763TIP3 H151863 8.588 9.073 0.356 0.2163 2.7417 -2.1970 31763TIP3 H251864 8.498 9.190 0.390 -2.3950 -0.5390 3.6550 31764TIP3 OH251865 10.902 11.153 1.797 0.6496 -0.1761 0.1349 31764TIP3 H151866 10.966 11.083 1.797 1.9377 0.9344 1.4734 31764TIP3 H251867 10.926 11.209 1.724 0.5162 -0.3493 -0.0422 31765TIP3 OH251868 2.139 0.201 2.551 0.5229 -0.0031 0.8708 31765TIP3 H151869 2.099 0.257 2.617 -1.6411 2.1922 -2.0505 31765TIP3 H251870 2.197 0.260 2.503 -1.9514 -0.0004 -2.4159 31766TIP3 OH251871 5.544 1.690 2.356 0.1570 0.2652 -0.3218 31766TIP3 H151872 5.519 1.754 2.423 0.4624 -0.2767 0.3220 31766TIP3 H251873 5.589 1.621 2.405 2.1379 0.7721 -1.3160 31767TIP3 OH251874 8.020 5.205 12.096 0.1622 -0.0443 0.5698 31767TIP3 H151875 7.925 5.197 12.089 -0.0328 1.9702 0.2015 31767TIP3 H251876 8.049 5.120 12.128 -1.9620 -0.1408 2.5526 31768TIP3 OH251877 6.651 10.684 0.064 -0.3815 0.6174 -0.5945 31768TIP3 H151878 6.738 10.703 0.097 -0.2314 1.9712 -1.6745 31768TIP3 H251879 6.592 10.702 0.138 0.2185 -0.2603 0.1229 31769TIP3 OH251880 4.781 1.340 2.843 0.6881 0.8762 -0.3460 31769TIP3 H151881 4.741 1.297 2.919 0.8754 -0.9216 -1.2111 31769TIP3 H251882 4.813 1.423 2.877 -0.4293 0.7121 1.2301 31770TIP3 OH251883 4.099 9.094 2.307 0.2821 -0.2570 -0.1443 31770TIP3 H151884 4.098 9.028 2.377 -0.2348 0.1314 0.2171 31770TIP3 H251885 4.148 9.167 2.344 1.8873 -0.8680 -0.9599 31771TIP3 OH251886 9.224 2.218 10.027 0.4293 0.8777 -0.7963 31771TIP3 H151887 9.279 2.267 10.088 1.7420 -1.2334 -0.1482 31771TIP3 H251888 9.281 2.201 9.951 0.6642 -1.0890 -0.2453 31772TIP3 OH251889 6.782 1.716 2.625 -0.5339 0.3486 0.3509 31772TIP3 H151890 6.807 1.791 2.571 -2.5133 1.9081 1.4407 31772TIP3 H251891 6.851 1.711 2.692 -0.2480 1.0158 0.1151 31773TIP3 OH251892 11.239 4.767 8.175 -0.2738 -0.0555 0.1298 31773TIP3 H151893 11.209 4.854 8.201 0.5897 0.2558 0.1120 31773TIP3 H251894 11.334 4.776 8.165 -0.1785 -0.9888 0.0903 31774TIP3 OH251895 6.972 6.719 4.159 0.1729 -0.0225 0.5079 31774TIP3 H151896 6.900 6.656 4.158 -0.7220 0.9800 0.0714 31774TIP3 H251897 6.930 6.804 4.171 1.3398 0.5204 0.8955 31775TIP3 OH251898 2.122 9.851 10.037 -0.0447 0.0216 0.3445 31775TIP3 H151899 2.061 9.805 10.095 1.4812 -1.0549 1.1828 31775TIP3 H251900 2.157 9.782 9.979 2.0125 0.1002 1.3861 31776TIP3 OH251901 6.806 11.434 9.277 -0.4627 0.5141 0.2479 31776TIP3 H151902 6.858 11.509 9.307 -1.2158 1.9079 -1.7248 31776TIP3 H251903 6.857 11.398 9.204 -0.4288 -0.5136 0.7673 31777TIP3 OH251904 2.634 4.889 3.408 0.0792 0.8279 0.4861 31777TIP3 H151905 2.575 4.840 3.465 -1.3841 1.4934 -0.4028 31777TIP3 H251906 2.592 4.974 3.396 1.5316 1.5681 0.3002 31778TIP3 OH251907 9.543 4.403 8.677 0.3519 0.0921 0.4033 31778TIP3 H151908 9.598 4.326 8.662 -0.1654 -0.0731 -0.8191 31778TIP3 H251909 9.520 4.399 8.769 1.2414 -0.6090 0.6074 31779TIP3 OH251910 0.438 8.871 0.852 -0.6230 -0.3498 0.5325 31779TIP3 H151911 0.362 8.927 0.836 -2.1074 -1.4619 3.0924 31779TIP3 H251912 0.404 8.799 0.905 2.1352 -1.1492 1.3803 31780TIP3 OH251913 5.897 10.006 8.812 0.1337 0.0382 0.0209 31780TIP3 H151914 5.894 9.931 8.871 1.5432 0.5569 0.8120 31780TIP3 H251915 5.807 10.039 8.810 -0.3243 -1.1464 0.3300 31781TIP3 OH251916 1.709 9.416 10.246 -0.0097 -0.7128 -0.7954 31781TIP3 H151917 1.694 9.395 10.338 1.0504 0.6963 -0.2576 31781TIP3 H251918 1.803 9.402 10.233 0.2210 0.9708 -1.1232 31782TIP3 OH251919 1.523 11.703 10.649 -0.3705 0.2181 -0.3534 31782TIP3 H151920 1.497 11.785 10.608 0.4096 -0.0634 -1.4471 31782TIP3 H251921 1.604 11.723 10.696 -0.9922 0.4196 0.6631 31783TIP3 OH251922 5.007 7.751 12.770 0.0302 0.3363 -0.0181 31783TIP3 H151923 5.041 7.817 12.710 -1.9320 0.6989 -0.8259 31783TIP3 H251924 4.923 7.725 12.732 0.9652 -3.1440 -0.1020 31784TIP3 OH251925 11.686 4.032 8.658 -0.0321 0.1661 -0.1007 31784TIP3 H151926 11.592 4.013 8.668 -0.2857 1.4519 0.0988 31784TIP3 H251927 11.715 3.971 8.590 -0.4279 -2.0117 1.5735 31785TIP3 OH251928 6.541 8.967 10.229 0.4506 -0.1096 0.3025 31785TIP3 H151929 6.559 9.055 10.262 -1.0301 0.6184 -0.7417 31785TIP3 H251930 6.477 8.931 10.290 -0.2697 0.2186 -0.2517 31786TIP3 OH251931 7.391 9.939 1.467 0.2864 0.1954 -0.1578 31786TIP3 H151932 7.451 9.924 1.539 1.0060 -1.0724 -0.9793 31786TIP3 H251933 7.376 9.852 1.430 1.1359 0.9662 -2.4624 31787TIP3 OH251934 2.195 9.356 11.110 -0.1006 -0.2956 0.4725 31787TIP3 H151935 2.232 9.413 11.177 3.1267 0.3240 -1.6051 31787TIP3 H251936 2.160 9.416 11.044 2.5178 -0.5803 -1.3038 31788TIP3 OH251937 9.855 1.915 10.994 -0.3758 -0.1569 -0.4014 31788TIP3 H151938 9.807 1.910 11.076 1.2725 -1.1122 0.5738 31788TIP3 H251939 9.938 1.871 11.012 0.1565 -0.1427 -2.5082 31789TIP3 OH251940 8.936 9.933 0.982 -0.6109 -0.1408 -0.2145 31789TIP3 H151941 9.008 9.992 0.960 -0.8247 0.1963 -0.0192 31789TIP3 H251942 8.973 9.846 0.974 -0.4046 0.0036 -0.9470 31790TIP3 OH251943 8.632 0.916 4.406 0.5973 0.3184 0.1370 31790TIP3 H151944 8.655 1.008 4.417 2.0268 0.0770 -0.5866 31790TIP3 H251945 8.707 0.878 4.359 0.3462 -1.3579 1.0273 31791TIP3 OH251946 5.349 1.260 10.028 0.1115 -0.2497 0.2708 31791TIP3 H151947 5.320 1.349 10.010 0.6075 -0.2062 -0.3184 31791TIP3 H251948 5.388 1.264 10.115 -0.6526 -0.0852 0.6200 31792TIP3 OH251949 0.001 5.374 9.513 0.3308 -0.4849 0.2119 31792TIP3 H151950 0.051 5.435 9.567 1.4352 -2.1741 1.1613 31792TIP3 H251951 0.027 5.394 9.423 -0.1405 1.1225 0.3980 31793TIP3 OH251952 3.286 2.010 10.518 -0.2590 -0.0079 -0.2076 31793TIP3 H151953 3.260 2.048 10.602 0.4171 0.3812 -0.1628 31793TIP3 H251954 3.354 2.069 10.485 -0.0019 -0.5544 -0.6791 31794TIP3 OH251955 8.013 4.828 3.479 0.4368 -0.1579 -1.1738 31794TIP3 H151956 8.090 4.855 3.529 -0.9834 1.3862 0.3311 31794TIP3 H251957 7.990 4.742 3.515 -0.4990 0.8858 0.8729 31795TIP3 OH251958 3.805 7.610 4.047 -0.2429 0.9049 0.2144 31795TIP3 H151959 3.802 7.610 4.143 0.3497 1.5168 0.2389 31795TIP3 H251960 3.893 7.641 4.026 -0.0006 -0.2224 -0.5205 31796TIP3 OH251961 1.748 2.988 0.011 0.5658 0.7993 -0.3613 31796TIP3 H151962 1.806 2.912 0.016 -1.2609 -0.8044 -1.8779 31796TIP3 H251963 1.660 2.951 0.016 -0.3815 3.1384 1.6823 31797TIP3 OH251964 1.837 4.547 0.637 0.6650 -0.5625 0.1781 31797TIP3 H151965 1.868 4.517 0.723 -0.0208 0.4232 0.7877 31797TIP3 H251966 1.918 4.561 0.587 1.0696 -1.2844 0.6013 31798TIP3 OH251967 5.607 6.742 9.083 -0.1277 -0.0707 0.1057 31798TIP3 H151968 5.700 6.749 9.060 -0.5021 -0.0235 -1.5535 31798TIP3 H251969 5.606 6.699 9.168 1.4284 0.4075 0.3997 31799TIP3 OH251970 10.513 0.013 12.519 0.6316 -0.4228 -0.3661 31799TIP3 H151971 10.551 -0.051 12.460 0.0099 0.0714 -1.3376 31799TIP3 H251972 10.474 0.079 12.461 2.1755 1.4229 0.5729 31800TIP3 OH251973 9.394 0.682 1.652 0.1699 0.6378 0.4362 31800TIP3 H151974 9.418 0.762 1.700 -0.0615 1.1583 -0.3095 31800TIP3 H251975 9.438 0.691 1.567 0.9640 -0.5011 0.7022 31801TIP3 OH251976 9.592 3.314 11.009 -0.1876 0.4179 0.2939 31801TIP3 H151977 9.643 3.348 10.935 0.6362 1.6406 1.3744 31801TIP3 H251978 9.639 3.236 11.036 -0.0962 0.3570 -0.0284 31802TIP3 OH251979 4.660 4.495 2.484 -0.2756 -0.6844 0.2926 31802TIP3 H151980 4.593 4.559 2.460 1.7934 1.2408 -0.6781 31802TIP3 H251981 4.626 4.412 2.449 -1.6009 0.4342 -1.2441 31803TIP3 OH251982 2.539 7.527 3.454 -0.1762 0.1576 -0.4064 31803TIP3 H151983 2.572 7.532 3.544 -0.5596 -0.6403 -0.2118 31803TIP3 H251984 2.483 7.449 3.453 0.0001 0.0295 -1.3981 31804TIP3 OH251985 6.603 11.716 3.097 0.1360 -0.1395 -0.3835 31804TIP3 H151986 6.656 11.734 3.019 0.3281 -0.9788 -0.4514 31804TIP3 H251987 6.663 11.732 3.170 0.4569 -0.9575 -0.4575 31805TIP3 OH251988 3.687 10.772 11.659 0.7941 0.0539 -0.0865 31805TIP3 H151989 3.640 10.689 11.661 1.5085 -0.3424 1.0678 31805TIP3 H251990 3.624 10.837 11.692 0.9121 -0.4028 1.0659 31806TIP3 OH251991 0.933 11.322 11.529 0.0849 0.1958 -0.2113 31806TIP3 H151992 0.847 11.278 11.521 -0.7900 1.0287 3.1266 31806TIP3 H251993 0.988 11.257 11.574 0.0079 0.9774 1.0585 31807TIP3 OH251994 9.403 7.964 2.831 0.7973 0.2633 0.1617 31807TIP3 H151995 9.327 7.978 2.774 1.7682 0.5007 -1.1192 31807TIP3 H251996 9.420 7.870 2.826 -0.2322 -0.0279 1.5674 31808TIP3 OH251997 10.224 11.058 1.427 -0.3966 0.2825 0.0239 31808TIP3 H151998 10.243 11.150 1.413 0.4072 0.1749 0.3605 31808TIP3 H251999 10.300 11.012 1.392 0.2016 -0.1368 1.7369 31809TIP3 OH252000 6.965 6.465 13.140 0.3318 -0.0123 0.0881 31809TIP3 H152001 6.886 6.485 13.090 0.4767 -1.3200 -0.7317 31809TIP3 H252002 6.998 6.550 13.168 0.1736 0.8079 -2.0006 31810TIP3 OH252003 2.675 4.198 0.489 -0.2231 0.5395 -0.1146 31810TIP3 H152004 2.649 4.117 0.445 2.2655 0.1268 -1.0276 31810TIP3 H252005 2.612 4.209 0.560 -1.0419 -1.8192 -0.3949 31811TIP3 OH252006 11.498 8.832 10.117 0.1051 0.2174 0.1877 31811TIP3 H152007 11.506 8.770 10.189 -0.8993 0.3150 0.3939 31811TIP3 H252008 11.443 8.902 10.152 -2.2238 -0.7473 -1.2997 31812TIP3 OH252009 1.633 8.808 9.786 0.1945 0.2485 -0.3176 31812TIP3 H152010 1.708 8.867 9.775 0.9211 -0.4513 0.7028 31812TIP3 H252011 1.654 8.756 9.864 -0.7933 -0.8171 -0.7269 31813TIP3 OH252012 7.514 2.443 10.242 0.1829 -0.2584 -0.1763 31813TIP3 H152013 7.544 2.529 10.271 -3.0680 0.9392 -0.0306 31813TIP3 H252014 7.545 2.436 10.152 1.7906 0.3321 0.2889 31814TIP3 OH252015 1.639 1.818 2.112 -0.7697 0.0102 -0.5331 31814TIP3 H152016 1.716 1.764 2.130 0.5929 1.5769 -1.4440 31814TIP3 H252017 1.571 1.755 2.089 -0.2909 -1.5280 1.8544 31815TIP3 OH252018 3.871 7.898 10.920 -0.2746 -0.0762 -0.5822 31815TIP3 H152019 3.891 7.889 10.827 1.3287 0.2873 -0.2967 31815TIP3 H252020 3.918 7.827 10.962 -1.1229 -0.3388 -0.0494 31816TIP3 OH252021 5.934 1.515 8.825 -0.0016 0.4846 -0.2136 31816TIP3 H152022 5.992 1.555 8.890 0.1272 -0.0825 0.0287 31816TIP3 H252023 5.968 1.426 8.814 0.2518 0.7121 -1.3971 31817TIP3 OH252024 6.044 3.807 1.824 -0.3501 0.2395 0.3072 31817TIP3 H152025 5.969 3.852 1.863 -1.8630 -0.6627 -1.3863 31817TIP3 H252026 6.028 3.811 1.730 1.4237 -0.5346 -0.0636 31818TIP3 OH252027 1.973 7.843 0.397 0.5148 -0.8983 -0.2704 31818TIP3 H152028 1.940 7.818 0.483 -0.2719 1.2856 0.1307 31818TIP3 H252029 2.053 7.893 0.415 0.7500 -1.0396 -0.8690 31819TIP3 OH252030 7.624 1.732 2.798 -0.0385 0.0890 -0.2854 31819TIP3 H152031 7.582 1.668 2.854 -1.2074 -0.2851 -1.5268 31819TIP3 H252032 7.697 1.766 2.850 -0.7018 -0.6691 1.1958 31820TIP3 OH252033 0.165 8.343 0.913 -0.4632 -0.0409 0.2520 31820TIP3 H152034 0.259 8.344 0.932 0.0259 0.6285 -1.9054 31820TIP3 H252035 0.129 8.276 0.972 1.0530 0.8730 2.3290 31821TIP3 OH252036 11.009 4.387 3.709 -0.9439 0.3777 0.2151 31821TIP3 H152037 10.999 4.368 3.802 0.3415 0.0551 0.2957 31821TIP3 H252038 10.983 4.306 3.664 -1.2994 0.4453 0.2926 31822TIP3 OH252039 9.513 2.302 0.204 0.0247 -0.2212 -0.0987 31822TIP3 H152040 9.508 2.378 0.145 0.2716 -0.5680 -0.5706 31822TIP3 H252041 9.598 2.310 0.247 0.8817 -1.2102 -1.5148 31823TIP3 OH252042 6.411 6.669 1.537 0.4226 -0.4826 -0.2198 31823TIP3 H152043 6.477 6.635 1.477 0.4605 -0.2831 -0.2943 31823TIP3 H252044 6.460 6.724 1.598 0.6523 -2.1697 1.1725 31824TIP3 OH252045 11.461 5.786 9.746 -0.2581 0.1865 -0.8105 31824TIP3 H152046 11.551 5.818 9.739 -0.4383 1.0973 0.6578 31824TIP3 H252047 11.416 5.854 9.796 -1.0973 -1.5279 0.8464 31825TIP3 OH252048 10.892 7.606 12.996 0.1216 0.0716 0.6428 31825TIP3 H152049 10.863 7.650 12.916 -0.4394 -0.3513 0.6143 31825TIP3 H252050 10.905 7.677 13.059 0.7864 0.4315 0.1167 31826TIP3 OH252051 7.848 7.071 10.150 -0.2964 0.4562 -0.2134 31826TIP3 H152052 7.876 7.155 10.116 -0.1004 -0.0725 -1.4078 31826TIP3 H252053 7.895 7.062 10.234 0.4762 1.0758 -0.5689 31827TIP3 OH252054 9.064 1.193 3.823 -0.3644 -0.6776 0.3574 31827TIP3 H152055 9.075 1.287 3.834 0.1866 -0.9233 2.2225 31827TIP3 H252056 9.084 1.177 3.731 1.1224 0.8144 0.3827 31828TIP3 OH252057 5.661 2.399 11.462 0.1362 -0.0510 0.0828 31828TIP3 H152058 5.569 2.375 11.459 0.3496 -1.1352 1.2860 31828TIP3 H252059 5.661 2.494 11.476 -0.8217 -0.2069 1.3001 31829TIP3 OH252060 6.331 9.216 2.474 0.7949 0.0055 -0.1145 31829TIP3 H152061 6.293 9.292 2.518 0.0181 0.4830 -1.5353 31829TIP3 H252062 6.425 9.222 2.492 0.7338 1.2752 -0.1329 31830TIP3 OH252063 9.837 10.686 1.488 -0.4092 -0.0068 0.7807 31830TIP3 H152064 9.768 10.735 1.533 1.3046 1.7027 1.7124 31830TIP3 H252065 9.840 10.725 1.400 0.6381 1.3289 1.3723 31831TIP3 OH252066 5.239 3.107 2.902 0.1923 -0.1445 0.3711 31831TIP3 H152067 5.281 3.071 2.981 0.6535 0.0390 0.2155 31831TIP3 H252068 5.306 3.097 2.834 -0.7725 -1.7979 -0.3939 31832TIP3 OH252069 5.868 5.124 1.873 -0.4404 -0.3534 0.2714 31832TIP3 H152070 5.954 5.152 1.840 0.5316 -0.9580 2.1449 31832TIP3 H252071 5.857 5.172 1.955 0.2553 -3.5941 2.4516 31833TIP3 OH252072 4.184 0.393 0.598 0.2090 0.2778 -1.2001 31833TIP3 H152073 4.100 0.434 0.620 -0.2873 0.6283 -3.4834 31833TIP3 H252074 4.249 0.448 0.640 -0.6441 0.3570 0.0971 31834TIP3 OH252075 7.094 2.516 3.999 0.2944 -0.8848 -0.0964 31834TIP3 H152076 7.013 2.491 3.953 -0.5798 -0.7524 1.3088 31834TIP3 H252077 7.145 2.435 4.002 -0.2978 -1.2618 0.0256 31835TIP3 OH252078 8.154 2.249 3.853 -0.0429 0.2778 0.1239 31835TIP3 H152079 8.144 2.181 3.787 2.4606 0.2576 -0.3212 31835TIP3 H252080 8.214 2.212 3.918 -0.2289 1.3264 0.9336 31836TIP3 OH252081 7.750 6.808 3.424 0.2459 0.4860 -0.1608 31836TIP3 H152082 7.777 6.859 3.348 0.4107 -0.5219 -0.7906 31836TIP3 H252083 7.695 6.868 3.475 2.4884 2.1827 0.4703 31837TIP3 OH252084 9.408 8.468 12.316 -0.4574 0.1229 -0.1843 31837TIP3 H152085 9.439 8.451 12.405 1.2306 -1.6016 -1.0134 31837TIP3 H252086 9.316 8.489 12.327 -0.2337 0.2526 1.9924 31838TIP3 OH252087 1.875 4.513 11.810 -0.9267 0.0602 0.2126 31838TIP3 H152088 1.791 4.467 11.807 -0.1170 -1.6349 1.5120 31838TIP3 H252089 1.878 4.550 11.898 -0.3928 0.2693 0.1068 31839TIP3 OH252090 2.702 8.460 12.350 0.0282 0.2818 -0.8374 31839TIP3 H152091 2.669 8.528 12.408 0.5240 0.3577 -0.6392 31839TIP3 H252092 2.628 8.400 12.339 0.2044 -0.2390 0.6242 31840TIP3 OH252093 2.442 4.127 4.225 -0.0693 -0.0509 -0.3686 31840TIP3 H152094 2.372 4.117 4.290 -0.9705 2.6582 -0.7783 31840TIP3 H252095 2.433 4.051 4.169 -0.9285 -1.1482 1.1630 31841TIP3 OH252096 0.036 5.718 1.683 -0.5892 -0.4387 0.6257 31841TIP3 H152097 0.073 5.803 1.706 -1.3627 -0.2727 1.3045 31841TIP3 H252098 0.006 5.729 1.592 -2.3113 0.6206 1.2566 31842TIP3 OH252099 1.440 0.200 13.125 -0.2237 0.3540 -0.2679 31842TIP3 H152100 1.471 0.246 13.047 1.8969 -0.1003 0.2397 31842TIP3 H252101 1.345 0.194 13.113 -0.2761 2.5287 -1.5777 31843TIP3 OH252102 4.890 8.772 13.151 -0.0827 0.5347 -0.3852 31843TIP3 H152103 4.938 8.704 13.198 -2.1242 -0.2796 0.6107 31843TIP3 H252104 4.956 8.813 13.095 1.3266 -1.8540 -0.5894 31844TIP3 OH252105 6.593 6.624 11.221 -0.2504 -0.2516 -0.1121 31844TIP3 H152106 6.587 6.711 11.180 0.2827 -0.9833 -1.8011 31844TIP3 H252107 6.655 6.576 11.167 -1.8001 -2.2475 -0.2218 31845TIP3 OH252108 9.383 10.150 1.002 0.3314 -0.2406 -0.0957 31845TIP3 H152109 9.459 10.110 1.045 0.8189 0.3487 -0.3915 31845TIP3 H252110 9.389 10.122 0.911 0.1852 -0.2067 -0.1163 31846TIP3 OH252111 4.832 1.493 9.845 0.5574 -0.2509 0.5778 31846TIP3 H152112 4.898 1.560 9.824 0.2274 -0.3996 -1.0835 31846TIP3 H252113 4.796 1.468 9.760 -0.8404 -1.0048 1.3595 31847TIP3 OH252114 8.508 0.272 1.277 0.1158 0.9440 -0.4411 31847TIP3 H152115 8.583 0.329 1.261 1.1836 -0.5732 -0.9920 31847TIP3 H252116 8.545 0.184 1.285 -1.6193 0.1311 -0.8694 31848TIP3 OH252117 9.671 9.196 1.875 -0.1804 0.2015 -0.4381 31848TIP3 H152118 9.730 9.121 1.873 0.0707 0.3288 1.2077 31848TIP3 H252119 9.600 9.171 1.815 1.2315 -0.1559 -2.0676 31849TIP3 OH252120 10.891 10.895 2.892 0.4158 0.1393 0.1524 31849TIP3 H152121 10.890 10.936 2.978 -0.3247 -0.6650 0.5408 31849TIP3 H252122 10.834 10.819 2.901 0.9851 -0.4204 -0.8221 31850TIP3 OH252123 10.384 2.317 10.505 -0.3267 0.2498 -0.3371 31850TIP3 H152124 10.381 2.394 10.449 -1.6066 0.7512 0.3892 31850TIP3 H252125 10.327 2.338 10.579 -1.0352 -1.5451 -0.3217 31851TIP3 OH252126 6.120 7.588 8.743 0.0696 -0.3937 -0.2575 31851TIP3 H152127 6.042 7.588 8.689 -1.8865 0.7307 2.3377 31851TIP3 H252128 6.099 7.531 8.817 0.3110 2.3795 2.1432 31852TIP3 OH252129 9.045 9.627 8.936 -0.5714 -0.0957 0.4921 31852TIP3 H152130 8.986 9.558 8.965 -1.2563 0.3209 0.1066 31852TIP3 H252131 8.999 9.670 8.864 -0.1114 0.6854 0.6484 31853TIP3 OH252132 10.798 7.629 4.001 0.4211 -0.4684 -0.1685 31853TIP3 H152133 10.740 7.571 3.951 0.0720 -0.2839 0.0190 31853TIP3 H252134 10.830 7.573 4.072 1.0595 -0.7824 -0.6874 31854TIP3 OH252135 3.800 10.045 4.085 0.2363 -0.1574 0.3201 31854TIP3 H152136 3.779 10.046 3.992 -0.4484 -2.2959 0.4034 31854TIP3 H252137 3.891 10.073 4.090 0.7788 -1.5593 -1.1597 31855TIP3 OH252138 10.572 7.430 12.548 -0.3011 0.1709 0.3283 31855TIP3 H152139 10.546 7.429 12.455 2.3462 1.2104 -0.5022 31855TIP3 H252140 10.547 7.517 12.578 1.6895 1.0365 -0.3692 31856TIP3 OH252141 6.223 11.008 3.975 -0.0570 0.4188 0.2345 31856TIP3 H152142 6.295 10.963 3.932 -0.7645 -0.2964 -0.2321 31856TIP3 H252143 6.160 11.026 3.905 -1.1216 -0.5597 0.8910 31857TIP3 OH252144 1.058 11.148 0.990 -0.0621 -0.7394 0.4145 31857TIP3 H152145 1.082 11.110 1.075 -1.6802 1.3320 1.9171 31857TIP3 H252146 0.974 11.108 0.969 -0.7880 0.4300 0.9930 31858TIP3 OH252147 8.278 10.987 0.700 -0.2889 -0.2202 0.1181 31858TIP3 H152148 8.314 10.945 0.622 1.0937 0.5410 0.3219 31858TIP3 H252149 8.186 10.959 0.701 0.2837 -2.3428 -0.3385 31859TIP3 OH252150 10.014 8.849 4.041 0.4291 0.1819 -0.1050 31859TIP3 H152151 9.971 8.775 3.999 -0.8166 0.5491 0.4896 31859TIP3 H252152 10.100 8.815 4.067 -0.2513 -1.1799 0.4896 31860TIP3 OH252153 2.115 10.911 9.626 0.5370 -0.0122 -0.3302 31860TIP3 H152154 2.159 10.948 9.703 -0.7400 1.3086 -0.1989 31860TIP3 H252155 2.179 10.850 9.589 2.1983 1.3051 0.2617 31861TIP3 OH252156 5.941 6.415 9.197 0.4742 -0.3511 0.1490 31861TIP3 H152157 6.000 6.486 9.222 1.0865 -1.6190 2.6135 31861TIP3 H252158 5.993 6.359 9.140 0.5191 0.2724 -0.4401 31862TIP3 OH252159 11.682 11.272 10.098 0.1889 -0.4095 -0.0699 31862TIP3 H152160 11.695 11.349 10.154 0.5186 0.1104 -0.8413 31862TIP3 H252161 11.700 11.304 10.010 -0.5056 -1.1746 -0.4947 31863TIP3 OH252162 6.054 5.300 2.639 0.0248 -0.6737 -0.4331 31863TIP3 H152163 6.020 5.375 2.591 0.0570 1.1705 2.1697 31863TIP3 H252164 5.981 5.272 2.694 0.3310 -1.8955 -0.6328 31864TIP3 OH252165 8.253 11.136 10.867 -0.6848 0.3492 0.0768 31864TIP3 H152166 8.209 11.207 10.914 0.2157 1.6079 -0.9051 31864TIP3 H252167 8.204 11.126 10.786 -0.1986 0.5513 -0.2427 31865TIP3 OH252168 9.069 11.261 10.496 0.4931 0.4959 0.9998 31865TIP3 H152169 9.063 11.188 10.435 -0.1526 2.1372 -1.0101 31865TIP3 H252170 9.153 11.249 10.541 0.6452 -1.1539 0.3214 31866TIP3 OH252171 4.574 3.629 12.708 0.1932 -0.0705 -0.1730 31866TIP3 H152172 4.659 3.592 12.686 0.2421 -0.3600 0.4993 31866TIP3 H252173 4.514 3.554 12.710 -0.1865 0.1885 -1.1232 31867TIP3 OH252174 4.252 6.445 1.959 -0.2053 -0.0058 0.1128 31867TIP3 H152175 4.247 6.492 2.043 -1.3510 -2.2968 1.4311 31867TIP3 H252176 4.192 6.492 1.901 -1.9312 -0.2460 1.6183 31868TIP3 OH252177 3.085 7.855 3.613 0.5932 0.2890 0.2495 31868TIP3 H152178 3.145 7.873 3.686 0.5820 2.7835 -0.2727 31868TIP3 H252179 3.139 7.808 3.549 1.9210 2.0187 0.0114 31869TIP3 OH252180 7.510 6.038 12.341 -0.2148 -0.5461 0.9409 31869TIP3 H152181 7.529 6.048 12.248 -1.8993 -1.6953 0.4195 31869TIP3 H252182 7.447 6.108 12.360 1.4123 0.7821 1.6889 31870TIP3 OH252183 2.263 0.687 12.777 0.0509 0.8799 0.6659 31870TIP3 H152184 2.294 0.676 12.687 -3.3432 -0.4005 -0.5194 31870TIP3 H252185 2.269 0.600 12.815 1.6266 1.4525 1.7950 31871TIP3 OH252186 3.212 2.752 1.342 0.6731 -0.0002 0.3794 31871TIP3 H152187 3.175 2.837 1.368 0.2762 -0.1542 0.3237 31871TIP3 H252188 3.188 2.693 1.413 -1.5443 -0.7295 -0.8867 31872TIP3 OH252189 1.430 11.158 4.498 -0.1156 0.0090 0.2860 31872TIP3 H152190 1.475 11.103 4.562 1.0072 1.8493 1.1691 31872TIP3 H252191 1.484 11.154 4.420 -0.5788 -0.8969 -0.0036 31873TIP3 OH252192 2.829 0.342 3.253 -0.2276 0.4589 0.2325 31873TIP3 H152193 2.850 0.417 3.310 0.3872 0.3039 0.2200 31873TIP3 H252194 2.768 0.377 3.189 0.4549 1.0919 -0.0874 31874TIP3 OH252195 3.784 1.551 0.728 -0.1555 -0.1808 0.1096 31874TIP3 H152196 3.865 1.528 0.681 -1.3278 -2.3451 -1.0378 31874TIP3 H252197 3.738 1.610 0.668 0.5031 0.9794 0.7237 31875TIP3 OH252198 1.670 1.615 3.983 0.3243 0.6093 -0.1354 31875TIP3 H152199 1.626 1.681 4.036 0.2183 0.2352 0.2433 31875TIP3 H252200 1.648 1.639 3.893 -1.7167 -0.3000 0.0752 31876TIP3 OH252201 11.409 10.008 11.007 0.1164 0.7731 0.3982 31876TIP3 H152202 11.369 10.072 11.066 0.8291 0.9227 0.7269 31876TIP3 H252203 11.500 10.003 11.035 -0.2816 -1.6725 1.5239 31877TIP3 OH252204 5.953 5.650 11.069 0.7887 -0.3872 -0.1485 31877TIP3 H152205 6.032 5.679 11.115 0.7748 -0.4789 -0.0671 31877TIP3 H252206 5.909 5.593 11.131 1.7142 -2.0331 -0.9169 31878TIP3 OH252207 10.913 7.510 0.813 -0.1491 -0.1631 0.0794 31878TIP3 H152208 10.918 7.420 0.845 1.5313 -0.2018 -0.2414 31878TIP3 H252209 11.003 7.540 0.811 -0.5866 1.1638 -0.8934 31879TIP3 OH252210 7.403 1.624 2.441 0.3843 0.1676 -0.8458 31879TIP3 H152211 7.355 1.578 2.371 -0.6178 -0.2373 0.0801 31879TIP3 H252212 7.336 1.672 2.488 1.1835 1.1384 -0.6772 31880TIP3 OH252213 10.166 8.081 10.692 0.0366 1.1210 0.1305 31880TIP3 H152214 10.237 8.145 10.689 0.6299 0.4650 0.2666 31880TIP3 H252215 10.087 8.135 10.704 0.4289 1.9012 -0.6320 31881TIP3 OH252216 11.298 7.753 11.972 -0.1279 0.7624 0.5082 31881TIP3 H152217 11.256 7.701 11.904 2.2799 1.1853 -1.4602 31881TIP3 H252218 11.355 7.691 12.018 -0.2537 0.8759 0.8200 31882TIP3 OH252219 7.608 1.366 1.817 -0.2181 -0.6545 0.3885 31882TIP3 H152220 7.518 1.356 1.849 -0.1966 -0.9500 0.3539 31882TIP3 H252221 7.608 1.326 1.730 0.0804 -1.1394 0.6079 31883TIP3 OH252222 5.038 3.286 2.758 0.3207 -0.0642 -0.5447 31883TIP3 H152223 4.987 3.367 2.753 -0.4613 -0.5791 -1.1442 31883TIP3 H252224 5.092 3.297 2.836 -0.5969 0.5778 0.0240 31884TIP3 OH252225 6.355 9.123 11.039 0.3447 -0.0253 -0.0055 31884TIP3 H152226 6.307 9.051 10.996 1.3060 -1.6808 1.5629 31884TIP3 H252227 6.417 9.153 10.972 -1.9587 1.3654 -1.6675 31885TIP3 OH252228 7.337 10.156 2.055 0.8121 -0.1791 -0.1592 31885TIP3 H152229 7.320 10.231 1.997 -1.5603 -1.0004 -0.6300 31885TIP3 H252230 7.349 10.082 1.996 -0.1717 -0.7628 0.3574 31886TIP3 OH252231 7.415 6.243 12.959 -0.1033 0.1014 0.3355 31886TIP3 H152232 7.505 6.211 12.961 0.4204 1.5210 0.8168 31886TIP3 H252233 7.422 6.336 12.983 -1.6302 0.3773 -0.1750 31887TIP3 OH252234 8.089 5.194 3.081 0.1461 -0.6880 0.2087 31887TIP3 H152235 8.064 5.255 3.150 -0.3278 -1.4152 0.6959 31887TIP3 H252236 8.184 5.187 3.088 0.0511 -1.1621 1.1451 31888TIP3 OH252237 8.201 11.662 12.086 -0.2021 0.3579 0.3039 31888TIP3 H152238 8.165 11.653 12.174 -0.7071 1.0729 0.1784 31888TIP3 H252239 8.126 11.690 12.032 -0.1221 -0.9489 -0.5426 31889TIP3 OH252240 11.398 6.815 0.537 0.6289 -0.1810 0.3015 31889TIP3 H152241 11.441 6.747 0.485 -0.0638 -1.1502 0.9511 31889TIP3 H252242 11.464 6.843 0.600 0.4917 -1.2927 0.9628 31890TIP3 OH252243 2.318 0.449 4.190 -0.2830 0.0646 0.0729 31890TIP3 H152244 2.290 0.391 4.261 1.2755 -0.3945 0.3622 31890TIP3 H252245 2.249 0.514 4.184 -0.6828 -0.1429 1.7208 31891TIP3 OH252246 1.077 1.158 2.281 -0.1282 0.1434 0.5140 31891TIP3 H152247 1.101 1.153 2.188 -0.0414 -0.6042 0.5742 31891TIP3 H252248 1.105 1.245 2.308 -1.1201 0.7857 -0.4284 31892TIP3 OH252249 5.191 0.923 12.080 0.3390 0.7167 0.1897 31892TIP3 H152250 5.173 1.004 12.127 -1.5654 -0.0424 0.8547 31892TIP3 H252251 5.192 0.948 11.988 -1.5398 1.3232 0.2989 31893TIP3 OH252252 10.083 7.497 10.955 -0.1914 0.4169 0.1128 31893TIP3 H152253 10.134 7.578 10.953 -1.2702 1.1109 -0.4278 31893TIP3 H252254 10.148 7.427 10.956 0.7717 1.2744 -0.5901 31894TIP3 OH252255 3.185 10.641 1.916 0.3470 0.0886 -0.1861 31894TIP3 H152256 3.104 10.656 1.869 0.9781 -0.7876 -1.6065 31894TIP3 H252257 3.205 10.549 1.902 1.4921 0.2409 0.2895 31895TIP3 OH252258 1.788 4.447 0.325 0.7157 -0.1608 -0.5021 31895TIP3 H152259 1.734 4.369 0.334 0.6156 0.0341 0.7117 31895TIP3 H252260 1.728 4.514 0.290 0.0687 0.1319 1.0904 31896TIP3 OH252261 1.011 5.676 8.584 -0.0515 0.2509 0.2479 31896TIP3 H152262 1.014 5.771 8.594 0.1839 0.3894 -0.9783 31896TIP3 H252263 1.093 5.654 8.540 0.1665 -0.6053 1.0393 31897TIP3 OH252264 6.873 3.585 0.106 -0.2956 -0.0095 -0.3108 31897TIP3 H152265 6.929 3.628 0.171 0.2191 -1.5426 0.3161 31897TIP3 H252266 6.807 3.650 0.084 1.0277 1.4377 -0.1778 31898TIP3 OH252267 0.634 8.553 1.819 0.4736 0.0404 0.3480 31898TIP3 H152268 0.701 8.574 1.754 0.6612 1.3164 0.9284 31898TIP3 H252269 0.591 8.475 1.784 1.3426 0.0135 -0.7182 31899TIP3 OH252270 5.989 2.090 5.271 -0.3407 0.7487 0.5345 31899TIP3 H152271 5.973 2.091 5.365 -0.3634 -0.2866 0.5516 31899TIP3 H252272 5.912 2.046 5.235 1.0419 -1.6436 0.3376 31900TIP3 OH252273 4.057 3.870 11.190 0.2618 -0.5240 -0.0536 31900TIP3 H152274 4.065 3.783 11.229 -2.2141 -1.2055 -0.8907 31900TIP3 H252275 4.036 3.928 11.263 0.1637 -0.9654 0.2679 31901TIP3 OH252276 6.826 4.640 10.518 0.0886 0.5357 -0.1017 31901TIP3 H152277 6.840 4.666 10.427 0.2429 0.8388 0.0079 31901TIP3 H252278 6.831 4.722 10.567 -0.2536 0.4077 0.1507 31902TIP3 OH252279 8.220 8.484 0.033 0.2292 -0.2312 -0.1733 31902TIP3 H152280 8.288 8.419 0.055 2.3962 1.9048 -0.2083 31902TIP3 H252281 8.167 8.442 -0.035 3.3150 -0.9584 -2.2997 31903TIP3 OH252282 9.070 4.484 12.744 0.1872 0.2219 0.2517 31903TIP3 H152283 9.125 4.539 12.689 0.8271 -1.5874 -0.9760 31903TIP3 H252284 9.131 4.444 12.807 -0.4764 1.9669 2.1410 31904TIP3 OH252285 6.207 6.483 9.675 -0.5447 0.5840 -0.3564 31904TIP3 H152286 6.229 6.531 9.596 0.7576 1.1651 0.3304 31904TIP3 H252287 6.120 6.447 9.658 -0.7443 1.6019 -1.6160 31905TIP3 OH252288 10.160 7.015 1.383 -0.7979 0.7099 0.0900 31905TIP3 H152289 10.252 7.028 1.362 -0.5809 -1.9687 -1.0134 31905TIP3 H252290 10.143 7.075 1.456 1.6558 1.6509 -0.0342 31906TIP3 OH252291 1.826 8.198 2.002 0.1583 -0.0270 -0.1002 31906TIP3 H152292 1.824 8.120 1.946 -2.1187 0.6959 -1.1633 31906TIP3 H252293 1.771 8.262 1.956 0.5280 1.5979 1.6011 31907TIP3 OH252294 5.600 7.769 4.409 -0.3399 -0.8235 0.3044 31907TIP3 H152295 5.524 7.711 4.398 -0.7699 -0.0446 -1.2527 31907TIP3 H252296 5.675 7.716 4.381 -0.6024 -0.9523 -0.1730 31908TIP3 OH252297 9.173 2.001 3.801 0.2425 -0.0954 -0.2097 31908TIP3 H152298 9.193 1.921 3.752 -1.3583 -1.0568 0.6189 31908TIP3 H252299 9.168 2.069 3.734 0.8647 -0.8241 -1.0258 31909TIP3 OH252300 6.435 6.930 1.130 -0.0014 -0.0481 -0.2431 31909TIP3 H152301 6.424 6.990 1.203 2.2605 0.3686 -0.1995 31909TIP3 H252302 6.430 6.843 1.170 -0.5044 0.1437 0.1196 31910TIP3 OH252303 1.458 11.021 3.522 -0.4447 -0.0793 -0.5590 31910TIP3 H152304 1.503 10.966 3.458 -0.6188 0.6998 -1.3730 31910TIP3 H252305 1.365 11.001 3.510 -0.4613 -0.1114 -0.3768 31911TIP3 OH252306 2.637 10.810 10.745 -0.2814 0.4221 -0.4204 31911TIP3 H152307 2.682 10.853 10.672 -0.3094 -0.8733 -1.2328 31911TIP3 H252308 2.548 10.794 10.712 -0.3249 -0.0829 -0.0608 31912TIP3 OH252309 0.910 10.924 0.492 -0.4693 -0.2443 -0.2995 31912TIP3 H152310 1.003 10.915 0.512 -0.1612 -0.4474 -1.6944 31912TIP3 H252311 0.867 10.858 0.546 0.3643 -1.2164 -0.7903 31913TIP3 OH252312 1.610 3.077 2.055 0.2844 -0.0690 0.0242 31913TIP3 H152313 1.680 3.011 2.054 -0.0205 -0.3974 -0.0262 31913TIP3 H252314 1.530 3.026 2.056 0.0354 0.3069 -0.4206 31914TIP3 OH252315 11.305 5.978 3.582 0.4613 -0.6759 0.0207 31914TIP3 H152316 11.381 5.945 3.629 0.5320 -0.3711 0.1243 31914TIP3 H252317 11.342 6.030 3.511 0.3551 -0.1334 0.3521 31915TIP3 OH252318 1.595 0.345 1.962 -0.2011 0.1557 -0.1090 31915TIP3 H152319 1.508 0.322 1.995 -1.0622 0.9089 -1.7517 31915TIP3 H252320 1.634 0.261 1.939 -0.7751 -0.1373 -0.0356 31916TIP3 OH252321 5.777 5.892 1.243 -0.2574 0.1289 0.8298 31916TIP3 H152322 5.735 5.806 1.240 -0.2900 0.1650 0.0605 31916TIP3 H252323 5.716 5.951 1.200 0.5004 0.2063 -0.1782 31917TIP3 OH252324 3.412 1.484 13.148 -0.9192 0.1029 -0.5413 31917TIP3 H152325 3.468 1.551 13.110 -2.0244 1.2384 -0.2523 31917TIP3 H252326 3.419 1.497 13.243 -0.6895 -0.5819 -0.4575 31918TIP3 OH252327 6.292 2.153 4.053 -0.1701 0.3200 -0.2863 31918TIP3 H152328 6.355 2.142 4.124 -1.5269 -0.6636 0.8301 31918TIP3 H252329 6.345 2.179 3.977 1.6878 -1.2743 0.3809 31919TIP3 OH252330 7.178 6.624 1.948 -0.4797 0.7305 -0.5902 31919TIP3 H152331 7.247 6.561 1.970 0.1122 1.6608 0.3220 31919TIP3 H252332 7.178 6.628 1.853 0.5068 0.4761 -0.6071 31920TIP3 OH252333 0.917 5.746 11.757 -0.3564 -0.1198 -0.3749 31920TIP3 H152334 0.947 5.664 11.797 -0.4222 0.4018 0.7921 31920TIP3 H252335 0.867 5.789 11.826 -2.6901 -0.3349 -1.8233 31921TIP3 OH252336 6.726 2.861 2.286 -0.0815 -0.4581 0.3202 31921TIP3 H152337 6.820 2.844 2.294 0.3217 1.5309 0.2719 31921TIP3 H252338 6.717 2.955 2.302 -1.9986 -0.5021 -0.2693 31922TIP3 OH252339 10.604 4.960 3.353 0.1106 0.3600 -0.4717 31922TIP3 H152340 10.516 4.923 3.351 -0.4603 1.2803 2.3564 31922TIP3 H252341 10.611 5.010 3.271 -1.9041 0.0659 -0.8753 31923TIP3 OH252342 11.544 10.274 0.587 0.3687 0.0701 -0.1375 31923TIP3 H152343 11.559 10.354 0.537 -0.6986 -0.7366 -1.8300 31923TIP3 H252344 11.595 10.207 0.542 -1.4228 -0.8962 -0.8560 31924TIP3 OH252345 5.269 5.542 12.566 -0.5166 0.6049 0.9637 31924TIP3 H152346 5.222 5.481 12.508 -0.7314 1.4602 0.2136 31924TIP3 H252347 5.327 5.486 12.617 -0.2147 -0.1767 -0.1805 31925TIP3 OH252348 1.939 1.114 11.280 0.1143 -0.0302 0.1924 31925TIP3 H152349 1.916 1.171 11.354 1.4313 -0.5622 1.0470 31925TIP3 H252350 1.924 1.025 11.314 -1.8803 -0.2470 -1.1101 31926TIP3 OH252351 0.457 5.934 10.875 -0.0971 0.4949 -0.8705 31926TIP3 H152352 0.527 5.884 10.916 0.3525 0.4888 -1.6319 31926TIP3 H252353 0.490 5.955 10.787 -0.3937 1.8514 -0.6855 31927TIP3 OH252354 8.684 3.090 3.622 -0.5359 0.0733 0.4662 31927TIP3 H152355 8.736 3.011 3.608 -0.2110 0.2808 0.4808 31927TIP3 H252356 8.645 3.079 3.708 0.0681 0.2359 0.7655 31928TIP3 OH252357 7.122 6.825 4.827 -0.2833 0.2461 0.2907 31928TIP3 H152358 7.180 6.898 4.802 0.5027 -0.3540 0.3317 31928TIP3 H252359 7.146 6.754 4.768 -1.9176 0.3821 -0.5959 31929TIP3 OH252360 4.897 7.712 11.871 -0.6587 0.1843 -0.0039 31929TIP3 H152361 4.843 7.789 11.886 1.0034 1.3139 0.4218 31929TIP3 H252362 4.924 7.683 11.958 1.0178 0.8607 -0.2539 31930TIP3 OH252363 9.798 1.100 10.007 0.4565 -0.0135 -0.3495 31930TIP3 H152364 9.782 1.022 10.060 -0.4254 -0.4294 -1.1921 31930TIP3 H252365 9.716 1.148 10.009 0.7000 0.4184 -0.5995 31931TIP3 OH252366 2.619 6.284 4.878 -0.3049 -0.8488 1.0008 31931TIP3 H152367 2.659 6.232 4.948 -1.9420 -1.1795 1.7405 31931TIP3 H252368 2.689 6.342 4.848 0.6288 -1.1865 2.4403 31932TIP3 OH252369 4.255 7.620 3.447 -0.6172 0.2865 0.2516 31932TIP3 H152370 4.203 7.640 3.370 -1.0737 0.1265 0.5165 31932TIP3 H252371 4.207 7.550 3.492 0.4457 -0.7322 -0.1428 31933TIP3 OH252372 5.506 6.925 0.270 -0.1662 0.0987 -0.4014 31933TIP3 H152373 5.433 6.917 0.332 1.2851 -2.0773 1.1948 31933TIP3 H252374 5.579 6.958 0.323 0.5044 0.4209 -1.5061 31934TIP3 OH252375 11.170 10.195 3.042 -0.4066 0.3749 0.2963 31934TIP3 H152376 11.152 10.277 3.087 0.8633 -0.2740 2.0873 31934TIP3 H252377 11.158 10.128 3.110 -0.5031 -0.8452 -0.8930 31935TIP3 OH252378 11.733 7.187 7.506 0.2464 -0.3297 -0.2072 31935TIP3 H152379 11.745 7.277 7.475 -1.6768 -0.2142 -0.7139 31935TIP3 H252380 11.790 7.181 7.583 -0.1568 1.5620 0.3081 31936TIP3 OH252381 11.394 8.041 0.615 0.1076 0.3929 0.2418 31936TIP3 H152382 11.420 8.073 0.701 0.2355 0.9876 -0.0155 31936TIP3 H252383 11.472 8.049 0.561 0.5302 -1.5303 0.4689 31937TIP3 OH252384 1.032 3.321 4.114 0.1111 -0.0882 -0.3790 31937TIP3 H152385 1.026 3.412 4.144 1.4645 0.4067 -1.4672 31937TIP3 H252386 1.015 3.326 4.020 0.8585 -0.8680 -0.5668 31938TIP3 OH252387 7.804 0.750 4.741 0.3480 0.0145 0.3528 31938TIP3 H152388 7.759 0.820 4.692 -1.6709 -1.0856 0.5283 31938TIP3 H252389 7.866 0.796 4.796 0.6850 1.5023 -1.1794 31939TIP3 OH252390 2.390 0.291 12.024 -0.3389 0.2015 -0.2365 31939TIP3 H152391 2.314 0.250 11.984 1.1420 -2.7772 -0.2774 31939TIP3 H252392 2.465 0.259 11.973 1.2236 0.0251 1.9843 31940TIP3 OH252393 7.225 4.717 2.413 -0.1604 0.0902 0.2118 31940TIP3 H152394 7.281 4.777 2.364 2.6632 -1.9902 0.6779 31940TIP3 H252395 7.170 4.775 2.467 0.5460 2.2619 -1.2651 31941TIP3 OH252396 9.034 7.514 8.806 -0.4338 -0.1258 0.0336 31941TIP3 H152397 8.995 7.451 8.866 -1.2343 -0.1628 -0.5030 31941TIP3 H252398 8.978 7.510 8.728 0.6502 -0.1746 -0.7614 31942TIP3 OH252399 4.971 2.129 12.385 -0.1534 0.2361 0.7785 31942TIP3 H152400 4.994 2.111 12.293 -0.5629 0.0082 0.7187 31942TIP3 H252401 5.030 2.200 12.411 -0.0264 0.2932 0.3416 31943TIP3 OH252402 3.611 3.085 1.033 -0.2579 0.5557 0.1332 31943TIP3 H152403 3.592 3.046 1.119 -0.7404 -0.7033 -0.5045 31943TIP3 H252404 3.706 3.082 1.026 -0.2185 0.5999 0.6018 31944TIP3 OH252405 3.934 1.893 10.126 -0.2039 0.0250 -0.4703 31944TIP3 H152406 3.851 1.937 10.141 -0.0239 1.0911 -2.3019 31944TIP3 H252407 3.977 1.945 10.058 1.4660 -1.1492 -0.3839 31945TIP3 OH252408 8.837 0.342 10.627 -0.2423 0.2728 -0.0899 31945TIP3 H152409 8.921 0.372 10.662 -0.4123 -0.0624 0.6283 31945TIP3 H252410 8.855 0.254 10.595 -0.4063 0.0388 0.4442 31946TIP3 OH252411 3.073 2.546 3.575 0.1878 0.1359 -0.2180 31946TIP3 H152412 3.114 2.518 3.493 -1.4070 -0.7205 -0.7672 31946TIP3 H252413 2.987 2.503 3.575 1.0061 -1.8711 3.0034 31947TIP3 OH252414 6.359 4.662 13.182 0.0635 0.0391 0.3521 31947TIP3 H152415 6.323 4.590 13.234 -1.1041 0.1698 -0.2323 31947TIP3 H252416 6.419 4.620 13.121 1.3496 -0.1337 1.6748 31948TIP3 OH252417 4.854 3.850 2.992 -0.3321 -0.2337 0.3573 31948TIP3 H152418 4.798 3.822 3.065 1.8021 -2.5927 1.2243 31948TIP3 H252419 4.830 3.793 2.919 0.0848 -0.4286 0.3678 31949TIP3 OH252420 11.749 4.717 2.018 0.1989 0.2208 0.2497 31949TIP3 H152421 11.721 4.627 2.002 -1.7311 0.5759 1.2961 31949TIP3 H252422 11.717 4.766 1.942 -1.2565 0.4440 0.9570 31950TIP3 OH252423 0.101 7.612 1.096 -0.3870 -0.1909 -0.1320 31950TIP3 H152424 0.074 7.624 1.187 0.3360 0.5721 -0.0046 31950TIP3 H252425 0.057 7.683 1.048 0.3685 0.2835 -0.1321 31951TIP3 OH252426 1.546 11.318 2.760 -0.1006 0.1679 -0.3020 31951TIP3 H152427 1.490 11.284 2.829 0.4748 0.5420 0.3730 31951TIP3 H252428 1.491 11.379 2.711 -0.0052 1.3317 0.9994 31952TIP3 OH252429 10.660 1.492 9.809 -0.3100 -0.0317 0.0573 31952TIP3 H152430 10.690 1.405 9.833 4.3777 1.3341 0.1155 31952TIP3 H252431 10.647 1.537 9.893 -2.9426 -0.5649 0.0350 31953TIP3 OH252432 10.201 10.278 0.985 0.1238 0.0876 -0.5082 31953TIP3 H152433 10.193 10.331 0.906 1.5469 -0.9163 -1.3661 31953TIP3 H252434 10.131 10.310 1.043 1.7466 3.8549 -0.3857 31954TIP3 OH252435 4.927 10.564 3.140 0.5229 -0.4031 0.3791 31954TIP3 H152436 4.923 10.513 3.059 1.9693 -1.2995 0.8404 31954TIP3 H252437 4.841 10.607 3.145 0.5742 0.1082 -1.8891 31955TIP3 OH252438 4.697 0.287 9.757 -0.2765 0.5635 -0.3591 31955TIP3 H152439 4.683 0.367 9.808 -1.0590 0.5450 -0.5443 31955TIP3 H252440 4.707 0.317 9.667 2.7178 0.7605 -0.0606 31956TIP3 OH252441 3.001 2.663 12.219 0.0275 -0.2636 0.3853 31956TIP3 H152442 2.940 2.601 12.260 0.0352 -0.6213 -0.1405 31956TIP3 H252443 2.948 2.707 12.152 -0.3252 1.1949 1.5684 31957TIP3 OH252444 0.052 2.535 8.348 -0.4379 0.1951 -0.1607 31957TIP3 H152445 0.124 2.578 8.393 0.6180 -0.3481 -1.2998 31957TIP3 H252446 -0.011 2.606 8.331 -0.7990 0.4499 1.9529 31958TIP3 OH252447 0.207 5.530 4.485 -0.0562 0.3297 0.0942 31958TIP3 H152448 0.117 5.556 4.467 -0.0365 -1.0101 -2.3346 31958TIP3 H252449 0.214 5.533 4.580 -3.3155 -1.5137 0.5216 31959TIP3 OH252450 0.355 10.104 2.481 0.0168 0.4471 -0.2053 31959TIP3 H152451 0.427 10.051 2.446 -0.8085 -1.2404 0.5248 31959TIP3 H252452 0.385 10.132 2.568 -0.1097 -0.0912 0.0170 31960TIP3 OH252453 5.306 4.227 3.655 0.0127 -0.1277 -0.0828 31960TIP3 H152454 5.249 4.151 3.657 -0.3827 0.1761 1.7981 31960TIP3 H252455 5.350 4.227 3.740 3.3946 -0.7226 -1.6286 31961TIP3 OH252456 7.988 2.620 1.506 0.0956 -0.8593 0.3363 31961TIP3 H152457 7.893 2.627 1.512 0.2224 1.5446 0.6625 31961TIP3 H252458 8.017 2.710 1.491 2.2596 -1.6972 -0.9141 31962TIP3 OH252459 1.122 7.024 11.505 0.1619 0.9353 0.0484 31962TIP3 H152460 1.155 7.057 11.588 -0.3472 0.0083 0.6327 31962TIP3 H252461 1.147 6.931 11.504 1.4415 1.2385 -1.4859 31963TIP3 OH252462 3.632 5.152 3.949 0.1962 0.0180 -0.3618 31963TIP3 H152463 3.638 5.194 4.035 1.0021 2.2351 -1.4047 31963TIP3 H252464 3.722 5.131 3.926 0.0338 -0.1976 -0.8178 31964TIP3 OH252465 8.013 8.208 12.611 -0.4470 -0.1597 0.1833 31964TIP3 H152466 7.966 8.202 12.694 2.1769 -0.0671 1.8009 31964TIP3 H252467 8.078 8.277 12.626 0.4835 -0.5604 -1.7532 31965TIP3 OH252468 5.673 1.959 2.200 -0.3190 -0.1811 0.8153 31965TIP3 H152469 5.707 1.870 2.189 -0.4815 -0.5475 2.8351 31965TIP3 H252470 5.731 2.014 2.148 0.5596 -1.3159 0.5557 31966TIP3 OH252471 10.186 3.273 4.161 -0.4604 0.1204 -0.0530 31966TIP3 H152472 10.161 3.213 4.231 -1.3306 0.1235 -0.3559 31966TIP3 H252473 10.280 3.289 4.175 -0.2042 -1.3489 0.0001 31967TIP3 OH252474 1.843 7.943 9.127 0.2412 -0.3487 0.2353 31967TIP3 H152475 1.917 7.883 9.132 -0.3391 -1.0800 0.2799 31967TIP3 H252476 1.770 7.888 9.099 -0.5540 0.1146 1.3334 31968TIP3 OH252477 5.625 5.964 3.480 0.3850 0.2632 0.3470 31968TIP3 H152478 5.617 6.035 3.544 -0.0138 -0.0696 0.6720 31968TIP3 H252479 5.629 5.884 3.534 -0.5620 -0.0739 -0.0609 31969TIP3 OH252480 3.667 1.870 11.522 0.0810 0.1771 0.0836 31969TIP3 H152481 3.637 1.956 11.491 2.0988 -0.1238 -3.1955 31969TIP3 H252482 3.647 1.810 11.450 0.8594 -1.6562 1.3078 31970TIP3 OH252483 9.193 11.044 0.055 -0.3947 -0.2545 -0.5073 31970TIP3 H152484 9.219 11.014 0.142 0.3635 0.9953 -0.2868 31970TIP3 H252485 9.100 11.019 0.048 -0.9564 1.1057 1.3272 31971TIP3 OH252486 4.735 11.222 3.102 -0.2973 -0.1779 0.2529 31971TIP3 H152487 4.641 11.225 3.087 -0.3845 -1.1863 0.5229 31971TIP3 H252488 4.744 11.177 3.186 0.3979 0.5154 0.5575 31972TIP3 OH252489 1.400 3.494 11.645 0.4839 -0.1751 0.1507 31972TIP3 H152490 1.494 3.482 11.660 0.5086 0.6490 0.7756 31972TIP3 H252491 1.395 3.577 11.597 0.0213 0.4690 1.2640 31973TIP3 OH252492 2.821 0.693 4.030 -0.5827 0.5910 0.0256 31973TIP3 H152493 2.739 0.663 3.991 -0.0573 -0.6508 -0.1806 31973TIP3 H252494 2.852 0.761 3.971 -0.5772 -0.1916 -0.8936 31974TIP3 OH252495 2.417 11.766 2.905 -0.5715 0.3207 -0.0397 31974TIP3 H152496 2.327 11.790 2.923 -0.7216 0.0579 -0.4223 31974TIP3 H252497 2.425 11.773 2.809 -0.1382 0.5214 0.0078 31975TIP3 OH252498 11.455 6.266 13.098 0.1385 0.1088 0.2003 31975TIP3 H152499 11.472 6.272 13.192 0.6107 0.4049 0.1006 31975TIP3 H252500 11.541 6.254 13.059 0.1545 1.6353 -0.3175 31976TIP3 OH252501 5.545 9.595 4.166 -0.0994 -0.4397 0.3774 31976TIP3 H152502 5.509 9.536 4.099 1.1330 -0.3316 -0.4154 31976TIP3 H252503 5.639 9.585 4.158 0.0901 0.4153 1.3680 31977TIP3 OH252504 9.201 7.164 12.667 -0.1377 0.3121 0.8011 31977TIP3 H152505 9.192 7.259 12.670 -1.6897 0.1952 0.6100 31977TIP3 H252506 9.228 7.140 12.756 -0.3591 0.8700 1.0247 31978TIP3 OH252507 5.433 4.605 0.508 -0.0556 -0.0384 -0.0761 31978TIP3 H152508 5.527 4.610 0.494 -0.1249 -1.9196 -1.7080 31978TIP3 H252509 5.395 4.604 0.420 -1.6465 0.9302 0.5448 31979TIP3 OH252510 4.140 9.469 8.686 0.0356 0.3314 -0.1190 31979TIP3 H152511 4.125 9.547 8.631 -1.3688 0.1127 -0.0851 31979TIP3 H252512 4.101 9.397 8.637 -0.1599 -0.0710 0.6118 31980TIP3 OH252513 5.038 8.156 3.038 -0.8131 0.3313 -0.1759 31980TIP3 H152514 5.098 8.186 2.970 -0.5483 1.9206 0.7220 31980TIP3 H252515 4.956 8.139 2.991 -0.0784 -0.5834 -1.1943 31981TIP3 OH252516 7.149 3.100 3.566 0.1215 0.4689 -0.1285 31981TIP3 H152517 7.074 3.132 3.517 -1.1334 -0.9672 0.7923 31981TIP3 H252518 7.125 3.012 3.594 2.1202 -0.0159 0.2697 31982TIP3 OH252519 3.964 7.272 8.385 -0.0944 -0.1220 -0.3742 31982TIP3 H152520 3.993 7.319 8.463 -2.2561 0.4493 0.1654 31982TIP3 H252521 3.892 7.325 8.350 1.1642 -0.0431 -3.1381 31983TIP3 OH252522 10.040 9.031 0.759 -0.1626 -0.8262 0.4618 31983TIP3 H152523 10.055 8.938 0.775 0.6024 -0.7092 0.4712 31983TIP3 H252524 10.064 9.074 0.841 1.1682 -0.4722 -0.0929 31984TIP3 OH252525 0.513 0.262 3.818 0.5247 0.0672 -0.7597 31984TIP3 H152526 0.564 0.233 3.742 0.6432 2.0765 -1.5110 31984TIP3 H252527 0.497 0.182 3.868 2.4924 -0.9561 -1.6566 31985TIP3 OH252528 7.960 7.000 10.390 0.5501 0.6937 -0.0778 31985TIP3 H152529 8.042 7.036 10.425 0.2419 0.3763 0.9876 31985TIP3 H252530 7.906 6.983 10.467 0.4566 -1.5262 -0.5738 31986TIP3 OH252531 7.861 10.673 12.358 -0.0062 0.0341 -0.3281 31986TIP3 H152532 7.797 10.637 12.419 0.9685 -1.7175 -0.2657 31986TIP3 H252533 7.826 10.650 12.271 1.2348 -2.3390 -0.2686 31987TIP3 OH252534 4.881 3.368 1.915 0.2196 0.3332 0.1870 31987TIP3 H152535 4.792 3.347 1.887 0.1819 0.1901 0.4133 31987TIP3 H252536 4.869 3.428 1.989 0.2992 -0.1563 0.6035 31988TIP3 OH252537 2.162 5.119 0.869 0.3704 0.3798 -0.3647 31988TIP3 H152538 2.153 5.097 0.777 -0.1863 0.5914 -0.3646 31988TIP3 H252539 2.105 5.056 0.914 0.2408 0.6065 -0.2106 31989TIP3 OH252540 8.362 8.267 9.095 0.7836 -0.4369 -0.3773 31989TIP3 H152541 8.380 8.330 9.165 0.7012 -1.3538 0.5063 31989TIP3 H252542 8.279 8.295 9.058 1.2091 0.5162 -0.6436 31990TIP3 OH252543 7.939 6.622 0.746 0.3215 0.5847 0.3817 31990TIP3 H152544 7.932 6.528 0.727 1.6081 0.0286 2.3110 31990TIP3 H252545 8.032 6.637 0.761 0.1991 2.3040 -0.4090 31991TIP3 OH252546 8.628 10.118 2.619 -0.6633 0.2975 0.1224 31991TIP3 H152547 8.576 10.109 2.699 -1.4685 2.4715 -0.0953 31991TIP3 H252548 8.714 10.083 2.643 -1.4759 -1.0328 1.2629 31992TIP3 OH252549 1.008 10.872 12.574 -0.5743 -0.2059 -0.6263 31992TIP3 H152550 0.958 10.792 12.585 -0.0070 -0.1950 3.3227 31992TIP3 H252551 0.943 10.938 12.549 -1.3984 -1.3847 -1.7195 31993TIP3 OH252552 11.213 3.762 2.253 -0.0841 0.0885 0.6841 31993TIP3 H152553 11.210 3.784 2.160 -2.1770 -0.5992 0.5306 31993TIP3 H252554 11.210 3.667 2.256 0.8952 0.0620 1.4725 31994TIP3 OH252555 10.943 4.919 0.671 -0.0576 0.7554 0.2418 31994TIP3 H152556 10.895 4.932 0.589 0.1152 -0.1318 -0.0122 31994TIP3 H252557 10.990 4.837 0.658 1.3091 1.4614 0.6009 31995TIP3 OH252558 11.624 11.314 3.005 0.2314 -0.3131 -0.0350 31995TIP3 H152559 11.620 11.402 3.040 -2.4075 -0.1853 -0.3936 31995TIP3 H252560 11.682 11.266 3.064 0.8126 1.3699 0.8135 31996TIP3 OH252561 7.260 9.643 0.363 0.6675 0.9373 -0.1049 31996TIP3 H152562 7.289 9.572 0.421 -0.8417 -0.5102 -1.0088 31996TIP3 H252563 7.227 9.711 0.421 2.8879 1.2884 0.8165 31997TIP3 OH252564 5.977 4.828 12.400 -0.1384 0.2238 0.3977 31997TIP3 H152565 6.065 4.862 12.382 0.1745 -0.4307 0.6588 31997TIP3 H252566 5.920 4.876 12.341 0.3355 0.9781 0.5404 31998TIP3 OH252567 5.400 3.963 3.066 0.2775 -0.1473 -0.0631 31998TIP3 H152568 5.424 3.941 3.157 0.6155 -1.2318 -0.3934 31998TIP3 H252569 5.478 4.006 3.031 -0.0573 0.7835 0.3234 31999TIP3 OH252570 9.081 9.708 0.966 -0.0989 0.6733 -0.3932 31999TIP3 H152571 9.045 9.626 0.931 -1.1911 1.8588 -2.1581 31999TIP3 H252572 9.134 9.680 1.042 -0.5124 -1.6368 -0.8836 32000TIP3 OH252573 4.098 2.038 13.082 0.4747 0.4065 -0.2273 32000TIP3 H152574 4.026 2.060 13.142 -1.7580 -0.7500 -2.3485 32000TIP3 H252575 4.095 2.106 13.015 1.8942 0.7591 0.0253 32001TIP3 OH252576 3.492 0.739 0.119 -0.9437 -0.3195 0.2455 32001TIP3 H152577 3.399 0.724 0.136 -1.1895 -1.0836 -1.6115 32001TIP3 H252578 3.494 0.788 0.037 0.2803 0.3937 0.6826 32002TIP3 OH252579 5.467 6.930 12.013 -0.1666 0.6065 -0.2216 32002TIP3 H152580 5.486 6.920 11.919 1.5785 0.5829 0.0968 32002TIP3 H252581 5.384 6.885 12.025 -0.1319 0.0905 -1.6535 32003TIP3 OH252582 10.209 4.158 11.932 -0.2161 0.5493 0.2232 32003TIP3 H152583 10.292 4.140 11.977 -0.0127 1.2333 0.1434 32003TIP3 H252584 10.183 4.075 11.894 1.1832 0.6288 -0.9834 32004TIP3 OH252585 5.937 2.413 10.760 -0.1965 -0.6173 -0.2931 32004TIP3 H152586 5.973 2.327 10.739 0.6122 -0.6632 1.1241 32004TIP3 H252587 5.960 2.468 10.686 1.9023 -0.9094 0.0904 32005TIP3 OH252588 9.024 7.367 2.306 0.3782 -0.3524 0.1038 32005TIP3 H152589 9.093 7.335 2.365 1.3866 -0.3975 -1.0743 32005TIP3 H252590 8.948 7.378 2.363 1.4695 0.1439 1.5295 32006TIP3 OH252591 10.762 8.915 11.251 -0.0004 0.7469 0.7751 32006TIP3 H152592 10.822 8.885 11.183 -0.8723 2.5227 -0.8807 32006TIP3 H252593 10.802 8.887 11.333 0.9127 -1.8104 -0.4426 32007TIP3 OH252594 6.641 3.599 9.723 -0.1931 -0.4315 -0.0876 32007TIP3 H152595 6.653 3.669 9.660 -0.8337 -0.0027 0.2590 32007TIP3 H252596 6.668 3.637 9.807 -0.4819 -0.6207 0.0915 32008TIP3 OH252597 3.415 0.196 11.935 -0.4948 -0.7871 0.4767 32008TIP3 H152598 3.348 0.263 11.936 -0.3497 -0.6427 0.6433 32008TIP3 H252599 3.367 0.113 11.931 -0.6459 -0.6437 -1.3538 32009TIP3 OH252600 2.717 8.456 9.861 -0.6204 0.0272 -0.6250 32009TIP3 H152601 2.802 8.427 9.894 -0.6533 0.4682 -0.1231 32009TIP3 H252602 2.713 8.549 9.886 -1.0641 0.1169 -1.0263 32010TIP3 OH252603 6.607 4.591 0.512 -0.3351 0.4367 -0.3573 32010TIP3 H152604 6.626 4.615 0.603 2.3306 1.2064 -1.0159 32010TIP3 H252605 6.640 4.666 0.461 2.8342 -1.9665 -2.1873 32011TIP3 OH252606 6.599 4.341 3.176 0.0652 -0.1174 0.1364 32011TIP3 H152607 6.667 4.289 3.134 -1.3877 -1.1991 -1.0027 32011TIP3 H252608 6.645 4.414 3.216 1.7552 -0.1198 -1.6668 32012TIP3 OH252609 1.008 4.219 12.235 -0.2122 0.0367 0.1410 32012TIP3 H152610 0.958 4.145 12.271 -1.4135 0.7005 -0.1320 32012TIP3 H252611 0.978 4.226 12.144 -0.7203 1.3658 0.3908 32013TIP3 OH252612 6.431 0.699 2.780 -0.1295 -0.1334 0.2345 32013TIP3 H152613 6.455 0.661 2.695 -1.3495 -1.3050 0.3856 32013TIP3 H252614 6.390 0.627 2.828 -1.3439 1.0380 1.0321 32014TIP3 OH252615 5.139 5.182 1.942 0.5017 0.2525 -0.2555 32014TIP3 H152616 5.116 5.099 1.900 -0.9820 0.2502 0.4927 32014TIP3 H252617 5.234 5.178 1.954 0.5771 -0.9079 -1.1157 32015TIP3 OH252618 8.682 0.867 4.699 0.2394 -0.5648 -0.0665 32015TIP3 H152619 8.620 0.886 4.629 -1.6164 0.3787 1.7357 32015TIP3 H252620 8.710 0.953 4.731 -0.4001 -0.8954 1.5210 32016TIP3 OH252621 8.116 10.915 0.374 -0.2600 -0.1268 -0.2099 32016TIP3 H152622 8.197 10.966 0.365 1.8522 -2.7386 2.1746 32016TIP3 H252623 8.112 10.862 0.295 -0.8435 1.4717 -1.2969 32017TIP3 OH252624 2.960 6.310 9.289 0.0678 -0.3465 -0.0582 32017TIP3 H152625 2.983 6.292 9.197 0.4932 -3.1001 0.4898 32017TIP3 H252626 3.043 6.335 9.330 0.1604 -0.5028 -0.1463 32018TIP3 OH252627 4.348 0.501 10.108 0.2990 0.1046 0.1170 32018TIP3 H152628 4.390 0.430 10.156 1.6087 0.3507 -0.5979 32018TIP3 H252629 4.405 0.577 10.123 0.3910 0.3369 -1.2662 32019TIP3 OH252630 8.798 10.220 3.062 -0.2440 0.3020 0.1047 32019TIP3 H152631 8.719 10.229 3.115 -0.1683 -0.7635 0.4257 32019TIP3 H252632 8.771 10.243 2.973 -0.6022 1.1820 0.4420 32020TIP3 OH252633 6.921 5.804 2.697 -0.0275 -0.3857 -0.5440 32020TIP3 H152634 6.891 5.714 2.686 -1.7578 0.1929 -0.9118 32020TIP3 H252635 6.841 5.856 2.693 1.0704 1.3057 -1.7955 32021TIP3 OH252636 6.130 0.436 0.424 0.1359 0.8715 -0.3067 32021TIP3 H152637 6.208 0.417 0.477 -0.6367 -1.1167 0.1928 32021TIP3 H252638 6.103 0.523 0.452 1.5274 1.1269 0.3244 32022TIP3 OH252639 9.506 11.134 9.027 -0.1315 0.1451 0.3405 32022TIP3 H152640 9.594 11.158 8.999 -1.2554 1.2137 -2.8150 32022TIP3 H252641 9.461 11.218 9.039 -1.5406 -0.3024 -1.3611 32023TIP3 OH252642 1.703 3.529 10.338 0.0263 -0.2146 0.3755 32023TIP3 H152643 1.647 3.492 10.270 0.7415 1.1114 -1.0018 32023TIP3 H252644 1.670 3.492 10.420 -2.4226 -0.0051 -0.4488 32024TIP3 OH252645 10.890 11.707 10.260 -0.2640 0.3336 -0.2065 32024TIP3 H152646 10.798 11.719 10.283 0.3790 2.4356 1.5902 32024TIP3 H252647 10.922 11.642 10.322 -0.3620 0.1746 -0.3226 32025TIP3 OH252648 3.060 5.202 3.733 -0.2172 0.2552 0.3426 32025TIP3 H152649 2.979 5.220 3.782 0.7778 0.2152 2.0676 32025TIP3 H252650 3.058 5.265 3.661 -0.8393 1.6135 1.4890 32026TIP3 OH252651 10.029 9.722 1.246 -0.0172 -0.2185 0.0339 32026TIP3 H152652 9.945 9.682 1.267 -0.7420 0.6101 -1.1745 32026TIP3 H252653 10.044 9.785 1.317 -0.1096 -0.7962 0.5735 32027TIP3 OH252654 2.612 9.591 2.977 -0.4211 0.6467 0.7455 32027TIP3 H152655 2.702 9.590 3.010 -0.5286 -0.7138 1.0447 32027TIP3 H252656 2.621 9.606 2.883 0.1395 0.3219 0.7420 32028TIP3 OH252657 11.459 5.518 11.263 -0.2611 0.5079 -0.5582 32028TIP3 H152658 11.444 5.610 11.239 -0.3516 0.3616 -1.0630 32028TIP3 H252659 11.414 5.508 11.348 -0.2534 0.9266 -0.5019 32029TIP3 OH252660 7.457 8.818 10.199 -0.5410 0.0861 -0.2330 32029TIP3 H152661 7.528 8.876 10.173 0.9726 -1.4890 0.2104 32029TIP3 H252662 7.437 8.845 10.289 1.3464 -1.0922 0.6159 32030TIP3 OH252663 6.331 11.492 1.621 -0.1678 -0.1048 0.1644 32030TIP3 H152664 6.371 11.575 1.649 0.2798 0.7504 -2.6142 32030TIP3 H252665 6.275 11.466 1.693 -2.8623 4.3231 0.0214 32031TIP3 OH252666 10.589 0.096 4.126 0.3974 0.2401 0.1165 32031TIP3 H152667 10.584 0.151 4.204 1.8532 0.2278 0.2498 32031TIP3 H252668 10.616 0.010 4.158 -0.5442 -0.1982 -0.2367 32032TIP3 OH252669 2.188 1.556 9.389 0.3219 0.2684 -0.3754 32032TIP3 H152670 2.130 1.621 9.348 0.3637 1.3425 1.1646 32032TIP3 H252671 2.276 1.586 9.366 0.4241 1.9772 1.9221 32033TIP3 OH252672 0.967 9.422 0.393 -0.3692 -0.0173 0.0814 32033TIP3 H152673 0.913 9.347 0.369 -0.9278 0.4126 -0.0297 32033TIP3 H252674 0.945 9.438 0.485 0.0268 -0.2125 0.2144 32034TIP3 OH252675 0.208 1.217 11.672 -0.1067 0.5930 0.0768 32034TIP3 H152676 0.170 1.299 11.639 -1.3846 -0.0439 -0.1173 32034TIP3 H252677 0.217 1.162 11.595 -0.3123 0.1516 0.3657 32035TIP3 OH252678 7.272 6.790 2.770 -0.3681 -0.1927 0.0375 32035TIP3 H152679 7.203 6.851 2.745 0.3148 0.5361 -0.1390 32035TIP3 H252680 7.235 6.703 2.756 -0.0864 0.1118 -3.5714 32036TIP3 OH252681 9.244 9.920 11.903 -0.0828 0.3684 0.0678 32036TIP3 H152682 9.213 9.830 11.903 -1.3295 0.7501 -1.3828 32036TIP3 H252683 9.262 9.940 11.995 -1.2743 -0.8690 0.5996 32037TIP3 OH252684 9.683 4.929 9.046 -0.8526 -0.9725 0.0891 32037TIP3 H152685 9.718 5.018 9.047 0.7776 -1.5633 -0.6019 32037TIP3 H252686 9.589 4.940 9.057 -1.0693 1.0299 -2.6835 32038TIP3 OH252687 1.810 8.908 8.981 0.4912 0.6079 0.0003 32038TIP3 H152688 1.777 8.887 8.893 0.4440 0.3793 0.0711 32038TIP3 H252689 1.787 8.831 9.034 1.7478 0.1325 -0.1095 32039TIP3 OH252690 7.587 8.227 11.364 -0.2158 -0.1913 0.1332 32039TIP3 H152691 7.563 8.170 11.437 -0.0713 -0.5418 -0.0948 32039TIP3 H252692 7.509 8.281 11.349 -0.3745 -0.3742 0.3039 32040TIP3 OH252693 8.233 2.132 1.868 0.2090 0.2761 0.3268 32040TIP3 H152694 8.188 2.049 1.884 -0.4344 0.2224 -1.5286 32040TIP3 H252695 8.181 2.197 1.915 1.6551 -0.5045 3.2098 32041TIP3 OH252696 5.544 4.434 0.731 -0.3972 -0.5845 0.0842 32041TIP3 H152697 5.534 4.501 0.663 1.5629 -0.6383 -0.3324 32041TIP3 H252698 5.625 4.459 0.777 -0.5130 -1.7638 0.9846 32042TIP3 OH252699 7.412 6.295 9.416 0.6087 -0.3282 -0.6856 32042TIP3 H152700 7.326 6.333 9.396 1.5658 1.0990 -2.4094 32042TIP3 H252701 7.392 6.215 9.464 -1.5341 2.6252 4.0782 32043TIP3 OH252702 4.969 6.260 3.659 0.3204 0.2823 0.1561 32043TIP3 H152703 4.945 6.207 3.734 2.7720 0.6610 1.3217 32043TIP3 H252704 5.005 6.198 3.596 -0.4158 0.1258 -0.1111 32044TIP3 OH252705 4.596 1.173 12.815 -0.0766 -0.0801 -0.0148 32044TIP3 H152706 4.621 1.221 12.736 0.1924 -0.5710 -0.2293 32044TIP3 H252707 4.559 1.240 12.873 0.7947 0.4850 -0.0947 32045TIP3 OH252708 6.676 9.374 4.223 -0.2667 -0.1410 0.0386 32045TIP3 H152709 6.637 9.337 4.143 0.0591 2.5771 -1.4949 32045TIP3 H252710 6.770 9.370 4.207 -0.2294 1.3622 -0.2125 32046TIP3 OH252711 3.371 6.538 11.048 -0.5827 0.0478 -0.2615 32046TIP3 H152712 3.461 6.566 11.065 0.4595 -1.7764 -2.2433 32046TIP3 H252713 3.358 6.463 11.107 -0.2153 -0.6525 -1.0521 32047TIP3 OH252714 1.268 11.318 1.578 0.4668 -0.0587 0.2792 32047TIP3 H152715 1.176 11.292 1.572 0.7001 -0.6411 -1.1662 32047TIP3 H252716 1.316 11.235 1.578 1.1243 0.2556 -2.3050 32048TIP3 OH252717 6.813 5.665 3.042 -0.3728 -0.9338 -0.1329 32048TIP3 H152718 6.865 5.585 3.054 -0.5761 -0.9143 0.9672 32048TIP3 H252719 6.756 5.668 3.119 -0.8200 -0.0609 -0.4880 32049TIP3 OH252720 1.144 3.123 0.961 -0.0803 -0.0472 0.0699 32049TIP3 H152721 1.191 3.133 0.878 -0.9581 -1.8932 -0.7067 32049TIP3 H252722 1.078 3.056 0.944 2.0079 -3.3096 3.1591 32050TIP3 OH252723 7.454 4.854 9.211 -0.3823 -0.0112 -0.0505 32050TIP3 H152724 7.487 4.944 9.220 0.1353 -0.0920 -1.0043 32050TIP3 H252725 7.467 4.833 9.119 -3.1303 -0.0486 -0.5220 32051TIP3 OH252726 7.909 4.188 9.016 -0.0134 0.1703 -0.2358 32051TIP3 H152727 7.998 4.218 9.031 -0.6500 1.7687 0.4957 32051TIP3 H252728 7.853 4.263 9.038 -1.4702 -0.2276 -2.2207 32052TIP3 OH252729 9.676 9.736 2.596 -0.4129 0.1219 -0.7150 32052TIP3 H152730 9.693 9.825 2.564 -0.0039 -0.6021 -2.6817 32052TIP3 H252731 9.757 9.689 2.577 0.4188 -0.1042 2.7934 32053TIP3 OH252732 9.460 3.390 12.956 0.7313 0.0080 0.0451 32053TIP3 H152733 9.393 3.394 12.888 1.3978 0.1857 -0.6134 32053TIP3 H252734 9.450 3.472 13.004 -0.1112 -0.3698 0.5263 32054TIP3 OH252735 3.018 11.531 11.279 -0.2712 0.2855 -0.3773 32054TIP3 H152736 3.109 11.541 11.249 -0.4005 0.7653 -0.6201 32054TIP3 H252737 3.003 11.436 11.278 0.8956 0.0148 1.6697 32055TIP3 OH252738 5.277 0.538 3.123 -0.6572 -0.1206 0.2876 32055TIP3 H152739 5.321 0.604 3.176 -0.6871 -0.7744 1.1401 32055TIP3 H252740 5.226 0.486 3.185 -1.8119 -0.0292 -0.5634 32056TIP3 OH252741 3.160 2.079 3.371 0.3596 -0.4204 -0.0973 32056TIP3 H152742 3.237 2.023 3.373 -0.3880 -1.4606 0.9983 32056TIP3 H252743 3.118 2.065 3.456 -0.9288 0.2859 -0.5877 32057TIP3 OH252744 1.241 0.414 11.781 -0.1363 0.3846 -0.6326 32057TIP3 H152745 1.262 0.506 11.766 -0.7368 0.3619 -1.7064 32057TIP3 H252746 1.325 0.374 11.804 -0.0470 1.3821 0.9410 32058TIP3 OH252747 9.929 4.239 9.548 0.1490 0.1772 -0.3006 32058TIP3 H152748 9.951 4.293 9.473 0.2317 1.1688 0.4104 32058TIP3 H252749 9.970 4.154 9.531 1.5684 0.9086 -0.5985 32059TIP3 OH252750 0.302 8.857 2.467 0.0734 0.2394 -0.2947 32059TIP3 H152751 0.312 8.869 2.561 0.6028 -0.2754 -0.2837 32059TIP3 H252752 0.258 8.937 2.438 -0.5802 0.1687 0.4619 32060TIP3 OH252753 6.615 2.307 11.732 0.8432 -0.1475 0.1160 32060TIP3 H152754 6.706 2.279 11.723 0.6468 -0.7463 0.0046 32060TIP3 H252755 6.608 2.334 11.824 1.6554 1.7971 -0.3451 32061TIP3 OH252756 9.990 11.383 4.525 -0.2930 -0.3291 -0.8627 32061TIP3 H152757 9.895 11.392 4.520 -0.4156 -0.7800 0.3254 32061TIP3 H252758 10.006 11.289 4.512 -0.2081 -0.6066 0.9105 32062TIP3 OH252759 7.479 6.092 0.402 -0.2488 0.5892 -0.2351 32062TIP3 H152760 7.477 6.016 0.344 0.2342 0.6604 -0.3453 32062TIP3 H252761 7.509 6.164 0.347 -1.7478 1.1110 -0.4148 32063TIP3 OH252762 1.197 7.363 12.267 0.7912 -0.0079 -0.2624 32063TIP3 H152763 1.113 7.406 12.251 0.1756 -0.1936 2.1553 32063TIP3 H252764 1.263 7.427 12.238 -0.1467 0.7809 -0.7028 32064TIP3 OH252765 3.020 0.147 1.968 -0.3855 0.1626 -0.3336 32064TIP3 H152766 2.937 0.101 1.980 -0.2722 0.1869 0.6430 32064TIP3 H252767 3.025 0.207 2.043 0.8892 -0.4209 0.0741 32065TIP3 OH252768 0.970 7.107 10.784 0.4759 -0.3185 0.0332 32065TIP3 H152769 1.001 7.179 10.839 1.5644 -0.1948 -0.7216 32065TIP3 H252770 0.874 7.113 10.789 0.5564 0.4348 0.9341 32066TIP3 OH252771 6.770 6.240 3.604 0.4375 0.5826 0.4811 32066TIP3 H152772 6.811 6.304 3.662 -1.3796 1.6479 0.6665 32066TIP3 H252773 6.711 6.190 3.661 -2.6921 2.7766 -0.5665 32067TIP3 OH252774 2.424 1.205 8.872 -0.0285 0.2886 -0.0813 32067TIP3 H152775 2.424 1.267 8.799 -0.1060 -0.5979 -0.8630 32067TIP3 H252776 2.450 1.257 8.948 1.8120 0.8801 -1.0551 32068TIP3 OH252777 3.298 10.025 9.901 -0.5747 -0.5017 0.0820 32068TIP3 H152778 3.328 10.031 9.992 0.3986 -1.2734 -0.1717 32068TIP3 H252779 3.369 9.980 9.855 -1.9713 -2.0809 -0.6284 32069TIP3 OH252780 6.111 9.482 9.364 -0.2583 0.4827 -0.3383 32069TIP3 H152781 6.127 9.517 9.276 -2.9395 1.7434 -0.4344 32069TIP3 H252782 6.120 9.387 9.354 1.6376 0.7213 -1.4086 32070TIP3 OH252783 8.644 2.498 3.791 0.4824 0.4768 0.3996 32070TIP3 H152784 8.568 2.487 3.849 0.8507 2.1897 1.2709 32070TIP3 H252785 8.680 2.410 3.783 -1.4797 -0.3597 0.1048 32071TIP3 OH252786 6.180 8.843 1.919 -0.0154 0.5419 0.0489 32071TIP3 H152787 6.151 8.845 2.010 1.2185 -0.8246 0.4964 32071TIP3 H252788 6.268 8.805 1.922 0.2530 0.9436 -1.6624 32072TIP3 OH252789 2.258 9.087 3.792 -0.0654 0.5521 -0.1760 32072TIP3 H152790 2.297 9.031 3.725 -0.8132 1.2431 -1.2176 32072TIP3 H252791 2.324 9.152 3.812 0.1581 0.3485 -0.2511 32073TIP3 OH252792 0.728 10.047 12.190 -0.1274 -0.0602 -0.0967 32073TIP3 H152793 0.757 10.046 12.099 0.7400 1.2458 0.1300 32073TIP3 H252794 0.672 9.970 12.199 0.3833 -0.6289 -1.5299 32074TIP3 OH252795 11.750 10.913 0.467 -0.4470 -0.3847 -0.0807 32074TIP3 H152796 11.668 10.933 0.513 -1.3990 -0.9523 -1.4442 32074TIP3 H252797 11.813 10.895 0.536 -0.9941 1.7583 1.0726 32075TIP3 OH252798 5.622 2.251 4.585 0.4546 1.3405 0.1599 32075TIP3 H152799 5.599 2.315 4.652 -0.9098 0.3128 0.7101 32075TIP3 H252800 5.539 2.232 4.540 1.0321 0.7455 -0.6814 32076TIP3 OH252801 4.333 1.518 1.378 -0.1049 -0.1482 0.2144 32076TIP3 H152802 4.424 1.536 1.401 -0.0991 -0.3724 0.3690 32076TIP3 H252803 4.321 1.425 1.399 -0.7218 0.1836 1.3382 32077TIP3 OH252804 11.039 0.672 9.275 -0.0810 0.9316 0.5382 32077TIP3 H152805 10.998 0.596 9.316 0.3727 1.4311 1.9809 32077TIP3 H252806 11.002 0.747 9.322 -1.2451 1.7196 -1.4702 32078TIP3 OH252807 1.265 4.921 12.276 -0.1412 0.1710 -0.4916 32078TIP3 H152808 1.266 4.828 12.253 1.6444 -0.1550 0.7439 32078TIP3 H252809 1.261 4.922 12.372 2.1236 1.2867 -0.3499 32079TIP3 OH252810 6.529 2.890 1.773 -0.0374 -0.4904 0.4452 32079TIP3 H152811 6.558 2.977 1.742 -1.0441 -0.2219 0.2246 32079TIP3 H252812 6.608 2.851 1.811 0.5836 0.2686 -0.0215 32080TIP3 OH252813 1.932 2.241 12.223 0.4962 0.1049 -0.3360 32080TIP3 H152814 1.935 2.311 12.158 -0.7294 -1.6186 -2.3908 32080TIP3 H252815 1.839 2.221 12.232 0.6372 0.2786 2.0233 32081TIP3 OH252816 9.284 0.546 9.558 -0.0903 0.5932 -0.5953 32081TIP3 H152817 9.328 0.490 9.621 1.2727 1.7377 -0.4826 32081TIP3 H252818 9.220 0.595 9.610 2.0089 2.5819 0.2533 32082TIP3 OH252819 9.473 8.384 7.925 -0.8882 -0.1263 0.5142 32082TIP3 H152820 9.450 8.303 7.880 0.5859 -0.5099 0.4179 32082TIP3 H252821 9.526 8.356 7.999 0.8087 0.8169 -0.2952 32083TIP3 OH252822 4.670 6.695 10.070 -0.4158 0.2484 -0.1222 32083TIP3 H152823 4.711 6.779 10.052 1.4875 -0.3586 1.0582 32083TIP3 H252824 4.598 6.689 10.007 0.1870 2.1857 -1.0714 32084TIP3 OH252825 11.116 11.775 8.385 -0.2747 0.2323 0.2825 32084TIP3 H152826 11.061 11.698 8.372 1.4431 -0.7271 -2.1400 32084TIP3 H252827 11.133 11.808 8.297 4.1345 -0.4803 0.6059 32085TIP3 OH252828 6.509 11.223 3.691 -0.2148 -0.2311 -0.2633 32085TIP3 H152829 6.604 11.223 3.685 -0.1348 3.7119 -1.5165 32085TIP3 H252830 6.480 11.184 3.608 0.3288 -0.0635 -0.5368 32086TIP3 OH252831 9.602 3.264 4.806 -0.0623 0.2326 -0.0796 32086TIP3 H152832 9.697 3.256 4.791 -0.2049 -0.3000 -0.7261 32086TIP3 H252833 9.593 3.347 4.853 0.5967 0.9851 -1.2380 32087TIP3 OH252834 9.754 1.245 11.312 -0.1206 -0.4109 -0.2715 32087TIP3 H152835 9.702 1.244 11.393 -0.2326 -0.2042 -0.3405 32087TIP3 H252836 9.703 1.298 11.251 -1.0915 -2.2906 -1.1878 32088TIP3 OH252837 7.224 10.366 1.899 -0.0267 -0.1146 -0.4457 32088TIP3 H152838 7.145 10.361 1.844 0.1491 -1.1547 -0.6350 32088TIP3 H252839 7.210 10.443 1.954 -2.2176 -1.4706 1.0992 32089TIP3 OH252840 5.704 7.486 3.505 -0.0074 -0.6583 0.3255 32089TIP3 H152841 5.789 7.460 3.541 0.5768 1.0279 0.2409 32089TIP3 H252842 5.648 7.500 3.582 0.2367 -0.3263 0.4434 32090TIP3 OH252843 1.912 7.336 9.867 -0.3498 -0.6222 0.3590 32090TIP3 H152844 1.917 7.301 9.955 -0.4306 0.4939 0.8208 32090TIP3 H252845 1.836 7.393 9.868 -0.4617 -0.7432 -0.4907 32091TIP3 OH252846 8.605 9.260 8.431 0.3616 0.1723 0.7454 32091TIP3 H152847 8.535 9.315 8.395 1.9611 1.0748 -1.1573 32091TIP3 H252848 8.686 9.299 8.398 1.6308 -2.8454 -0.0505 32092TIP3 OH252849 0.055 9.235 4.252 0.0110 0.6718 -0.1234 32092TIP3 H152850 0.104 9.177 4.310 -0.5695 0.6568 0.3659 32092TIP3 H252851 -0.027 9.253 4.300 -1.4546 -1.0449 -1.8120 32093TIP3 OH252852 0.567 5.851 1.226 0.0935 -0.1817 0.3803 32093TIP3 H152853 0.570 5.944 1.205 2.3697 -0.3368 -0.3288 32093TIP3 H252854 0.478 5.835 1.256 -0.4126 2.1623 0.2804 32094TIP3 OH252855 2.105 4.412 11.667 0.1756 -0.0779 -0.1809 32094TIP3 H152856 2.091 4.378 11.579 -0.1503 -0.2468 -0.0642 32094TIP3 H252857 2.016 4.427 11.701 0.3013 0.7774 -0.1897 32095TIP3 OH252858 3.558 7.433 12.276 -0.3224 -0.0196 -0.2904 32095TIP3 H152859 3.631 7.403 12.329 1.3211 -0.5089 -2.6871 32095TIP3 H252860 3.481 7.393 12.317 0.4679 1.6121 3.1265 32096TIP3 OH252861 6.257 9.695 4.826 -0.0447 -0.4509 0.0022 32096TIP3 H152862 6.174 9.721 4.866 -0.1893 0.7324 -1.0271 32096TIP3 H252863 6.323 9.719 4.891 -0.4255 -0.6291 0.4706 32097TIP3 OH252864 2.959 11.281 0.693 0.0060 -0.2263 -0.1353 32097TIP3 H152865 2.910 11.357 0.723 2.9284 0.8568 2.5061 32097TIP3 H252866 2.938 11.213 0.757 0.2887 -0.4253 -0.2511 32098TIP3 OH252867 3.622 5.079 1.411 -0.3282 -0.0350 -0.4267 32098TIP3 H152868 3.668 5.025 1.476 -1.6834 1.4825 1.9574 32098TIP3 H252869 3.530 5.056 1.422 -0.7340 1.3584 -0.7266 32099TIP3 OH252870 6.111 2.980 8.455 -0.0661 0.1178 -0.0584 32099TIP3 H152871 6.201 2.954 8.472 -0.1676 0.4352 1.0629 32099TIP3 H252872 6.062 2.946 8.530 -0.6412 1.1291 0.0402 32100TIP3 OH252873 1.652 1.366 11.595 -0.8377 -0.2789 -0.1812 32100TIP3 H152874 1.567 1.322 11.593 -1.7718 1.3631 -2.9260 32100TIP3 H252875 1.650 1.425 11.519 1.6551 1.9164 1.2686 32101TIP3 OH252876 10.884 10.455 11.312 -0.1601 0.1232 0.5619 32101TIP3 H152877 10.890 10.367 11.350 -1.0137 0.6976 2.0959 32101TIP3 H252878 10.894 10.514 11.386 2.8361 1.4395 -0.7179 32102TIP3 OH252879 9.741 1.831 11.405 0.1596 0.4288 -0.4976 32102TIP3 H152880 9.678 1.763 11.428 1.9045 -0.7001 1.2678 32102TIP3 H252881 9.823 1.784 11.389 1.4940 2.0835 0.9856 32103TIP3 OH252882 1.684 4.813 3.949 0.3654 -0.6984 0.1491 32103TIP3 H152883 1.633 4.876 3.999 1.7503 0.9837 -0.4690 32103TIP3 H252884 1.746 4.777 4.012 1.9671 1.2612 -0.2149 32104TIP3 OH252885 10.781 1.747 12.891 0.0508 0.4188 0.6419 32104TIP3 H152886 10.833 1.686 12.838 0.6080 0.7546 0.7864 32104TIP3 H252887 10.822 1.832 12.876 0.1859 0.5240 1.5603 32105TIP3 OH252888 0.963 7.576 3.988 0.0823 -0.6111 -0.2959 32105TIP3 H152889 0.942 7.574 3.895 -1.0482 -0.6177 -0.0608 32105TIP3 H252890 0.922 7.656 4.020 0.6213 -0.5155 0.1620 32106TIP3 OH252891 9.248 4.422 9.280 -0.6245 0.0130 0.3504 32106TIP3 H152892 9.205 4.455 9.359 -0.3837 0.6215 0.2355 32106TIP3 H252893 9.338 4.454 9.288 0.0275 -1.8173 0.9433 32107TIP3 OH252894 3.473 0.275 10.197 -0.4370 0.4150 0.2594 32107TIP3 H152895 3.452 0.340 10.130 -1.2884 -0.6224 -0.5355 32107TIP3 H252896 3.545 0.224 10.160 -1.0292 -0.2779 0.0217 32108TIP3 OH252897 2.477 11.013 1.808 -0.8126 -0.2032 -0.6895 32108TIP3 H152898 2.382 11.014 1.797 -0.8057 2.3743 -1.3082 32108TIP3 H252899 2.508 11.088 1.756 1.3409 0.3087 1.1569 32109TIP3 OH252900 0.950 1.009 12.048 -0.7230 -0.2388 -0.3322 32109TIP3 H152901 0.986 0.923 12.024 0.6133 0.6514 -1.6643 32109TIP3 H252902 1.021 1.054 12.092 -1.7250 -0.1294 1.2340 32110TIP3 OH252903 2.397 5.502 2.686 -0.0551 -0.0760 -0.4576 32110TIP3 H152904 2.362 5.443 2.619 -0.3225 -0.2160 -0.1951 32110TIP3 H252905 2.387 5.455 2.768 1.2635 -0.3424 -0.4333 32111TIP3 OH252906 5.322 5.956 9.349 0.2776 0.5926 0.1578 32111TIP3 H152907 5.341 5.867 9.317 1.6003 1.0607 -0.4359 32111TIP3 H252908 5.406 6.001 9.346 -0.3010 1.7765 0.8093 32112TIP3 OH252909 6.461 7.378 1.271 0.5859 -0.0484 0.0142 32112TIP3 H152910 6.546 7.353 1.234 0.0284 0.5135 -1.7575 32112TIP3 H252911 6.418 7.426 1.201 -1.1868 -0.2678 0.8954 32113TIP3 OH252912 7.199 1.517 3.759 -0.1818 -0.4179 0.1567 32113TIP3 H152913 7.264 1.447 3.758 0.5263 0.2113 0.7962 32113TIP3 H252914 7.124 1.480 3.713 0.7868 -1.0090 -1.0332 32114TIP3 OH252915 0.859 0.100 8.926 -0.1771 -0.1694 -0.1189 32114TIP3 H152916 0.838 0.141 8.842 0.1503 3.1365 1.2412 32114TIP3 H252917 0.792 0.134 8.986 2.4473 1.7843 1.9631 32115TIP3 OH252918 1.710 3.669 11.008 0.2838 0.0022 0.5914 32115TIP3 H152919 1.800 3.640 10.992 0.3932 0.2450 0.7742 32115TIP3 H252920 1.719 3.746 11.065 -0.0992 -1.0904 2.2152 32116TIP3 OH252921 8.002 7.875 0.069 -0.0834 -0.0507 0.3513 32116TIP3 H152922 8.022 7.805 0.007 -0.8748 -1.1668 1.3229 32116TIP3 H252923 7.970 7.947 0.014 1.2953 -0.2112 -0.7127 32117TIP3 OH252924 5.883 5.089 1.276 0.2333 -0.0861 -0.3336 32117TIP3 H152925 5.892 5.013 1.333 -0.6420 -0.5669 -0.8134 32117TIP3 H252926 5.960 5.143 1.295 1.0498 -1.2511 -0.2341 32118TIP3 OH252927 2.645 11.551 0.439 0.5055 0.0975 -0.0852 32118TIP3 H152928 2.694 11.594 0.369 2.3689 -0.2915 0.9282 32118TIP3 H252929 2.688 11.466 0.450 -2.2480 -1.6048 -1.1360 32119TIP3 OH252930 6.934 0.569 9.315 -0.1715 -0.0165 0.2613 32119TIP3 H152931 6.840 0.553 9.319 -0.0384 -1.0062 -0.1619 32119TIP3 H252932 6.958 0.549 9.224 0.3351 0.8865 0.1836 32120TIP3 OH252933 0.385 3.964 10.648 0.0844 -0.2610 -0.4540 32120TIP3 H152934 0.385 3.869 10.648 1.1097 -0.2727 -0.1637 32120TIP3 H252935 0.434 3.989 10.726 -0.4977 0.5154 -0.3202 32121TIP3 OH252936 11.343 4.190 0.589 -0.6422 0.1528 -0.2165 32121TIP3 H152937 11.253 4.161 0.577 -0.7709 -0.2048 1.3873 32121TIP3 H252938 11.395 4.110 0.587 -0.9592 -0.3353 3.8414 32122TIP3 OH252939 2.787 4.115 2.298 0.6223 0.0640 0.6263 32122TIP3 H152940 2.751 4.173 2.365 0.6870 0.1241 0.6099 32122TIP3 H252941 2.736 4.034 2.305 1.2063 -0.2473 1.3184 32123TIP3 OH252942 3.951 5.530 9.961 -0.6264 -0.7481 0.1947 32123TIP3 H152943 4.018 5.515 10.028 0.0701 -0.9685 -0.5366 32123TIP3 H252944 4.001 5.552 9.883 -1.4517 -0.0165 -0.1339 32124TIP3 OH252945 10.118 4.090 11.603 -0.4571 -0.2662 -0.3281 32124TIP3 H152946 10.105 4.044 11.685 -1.3136 -1.2062 -0.9732 32124TIP3 H252947 10.195 4.145 11.618 0.3327 -1.5901 0.5868 32125TIP3 OH252948 0.474 8.197 10.251 -0.3747 0.2451 -0.1004 32125TIP3 H152949 0.445 8.171 10.338 0.7535 -1.5435 -0.2008 32125TIP3 H252950 0.545 8.260 10.267 0.2574 -0.5530 0.3122 32126TIP3 OH252951 5.254 1.753 3.710 0.0299 -0.5740 0.2561 32126TIP3 H152952 5.221 1.800 3.633 0.1091 0.6923 0.9686 32126TIP3 H252953 5.350 1.758 3.702 0.0616 0.6784 1.0499 32127TIP3 OH252954 4.137 0.565 12.977 0.1960 0.0338 -0.2361 32127TIP3 H152955 4.051 0.523 12.988 -0.5615 1.5131 -0.2163 32127TIP3 H252956 4.120 0.639 12.919 1.4117 0.4977 -0.0254 32128TIP3 OH252957 6.639 2.372 8.771 -0.6849 0.0140 0.1045 32128TIP3 H152958 6.601 2.433 8.708 -0.5514 -0.7349 -0.7106 32128TIP3 H252959 6.721 2.344 8.731 -0.5636 -0.4215 0.6430 32129TIP3 OH252960 4.788 4.838 0.527 -0.9635 -0.7671 0.3769 32129TIP3 H152961 4.834 4.760 0.496 -0.2978 -0.6112 0.9515 32129TIP3 H252962 4.805 4.904 0.461 -0.0314 -0.6001 0.7764 32130TIP3 OH252963 6.845 9.674 0.457 0.1887 -0.4192 0.6281 32130TIP3 H152964 6.890 9.660 0.373 0.3018 -2.0461 0.9297 32130TIP3 H252965 6.770 9.729 0.435 0.9655 0.3024 -0.3056 32131TIP3 OH252966 0.226 1.309 10.653 0.1066 0.9552 0.2478 32131TIP3 H152967 0.274 1.292 10.573 0.3370 0.6568 0.4463 32131TIP3 H252968 0.293 1.330 10.718 -0.1189 1.7883 0.2186 32132TIP3 OH252969 6.356 6.486 3.771 -0.3372 -0.7481 -0.4909 32132TIP3 H152970 6.412 6.409 3.786 -0.7678 -0.9745 -0.0409 32132TIP3 H252971 6.329 6.478 3.679 0.1449 -0.7825 -0.6343 32133TIP3 OH252972 5.511 6.340 2.238 0.3114 -0.5760 -0.3502 32133TIP3 H152973 5.545 6.289 2.165 -0.1172 -1.5685 0.1303 32133TIP3 H252974 5.558 6.308 2.314 0.6557 0.3589 -0.1499 32134TIP3 OH252975 0.484 0.396 9.152 0.2864 0.7668 -0.5330 32134TIP3 H152976 0.415 0.404 9.218 0.4156 -0.6237 -0.1992 32134TIP3 H252977 0.508 0.487 9.132 -1.6102 1.2841 -0.6537 32135TIP3 OH252978 8.084 6.594 4.725 0.5989 0.1075 -0.1193 32135TIP3 H152979 8.024 6.585 4.652 0.2467 0.9336 0.0507 32135TIP3 H252980 8.157 6.536 4.705 1.1080 1.2450 -1.7487 32136TIP3 OH252981 9.443 4.909 11.613 -0.0978 0.1407 -0.0637 32136TIP3 H152982 9.438 4.911 11.708 0.2143 -0.2189 -0.0350 32136TIP3 H252983 9.357 4.936 11.583 -0.0617 0.6864 0.3191 32137TIP3 OH252984 2.532 10.440 13.050 -0.0617 0.3401 0.0762 32137TIP3 H152985 2.483 10.523 13.046 2.0970 1.9191 2.9678 32137TIP3 H252986 2.498 10.395 13.127 0.4102 -0.3423 -0.1067 32138TIP3 OH252987 10.941 0.418 9.315 0.4716 -0.3216 -0.1789 32138TIP3 H152988 10.872 0.361 9.349 0.7867 -0.6203 -0.0392 32138TIP3 H252989 10.983 0.366 9.245 0.6785 -0.2165 -0.1329 32139TIP3 OH252990 3.422 4.422 12.619 0.4466 -0.4264 0.0572 32139TIP3 H152991 3.497 4.382 12.662 0.5203 -2.7784 -1.9794 32139TIP3 H252992 3.460 4.482 12.554 0.5262 -0.5877 -0.0467 32140TIP3 OH252993 7.425 1.687 3.849 -0.5514 -0.1418 0.0347 32140TIP3 H152994 7.410 1.713 3.939 1.9350 3.1464 -0.3339 32140TIP3 H252995 7.340 1.655 3.818 -1.9465 0.5447 2.9026 32141TIP3 OH252996 5.488 5.274 4.730 -0.1083 -0.1486 -0.8232 32141TIP3 H152997 5.495 5.245 4.821 0.9365 0.0102 -0.8317 32141TIP3 H252998 5.472 5.368 4.736 -2.3049 -0.4867 -0.8055 32142TIP3 OH252999 8.383 8.350 0.737 -0.1224 -0.5911 0.1528 32142TIP3 H153000 8.349 8.294 0.667 -0.4789 -0.3792 0.1544 32142TIP3 H253001 8.478 8.352 0.723 -0.2063 -0.4354 -0.4122 32143TIP3 OH253002 11.566 1.357 13.006 0.1533 -0.4013 0.0055 32143TIP3 H153003 11.500 1.315 13.061 0.3616 -0.4945 0.1851 32143TIP3 H253004 11.615 1.285 12.968 -0.0833 -0.3404 -0.4203 32144TIP3 OH253005 2.469 7.132 3.402 0.2741 0.7943 0.0387 32144TIP3 H153006 2.444 7.192 3.472 -0.5266 1.5256 -0.8452 32144TIP3 H253007 2.419 7.052 3.420 0.3119 0.8680 0.4761 32145TIP3 OH253008 8.821 1.774 2.434 -0.4793 0.5438 -0.0337 32145TIP3 H153009 8.837 1.849 2.491 0.3020 1.1920 -1.0786 32145TIP3 H253010 8.882 1.707 2.464 -0.0092 0.9134 -0.1542 32146TIP3 OH253011 4.668 3.973 1.440 -0.2721 -0.6603 0.9872 32146TIP3 H153012 4.711 4.045 1.394 1.9426 -0.9532 2.4145 32146TIP3 H253013 4.634 4.012 1.520 0.3773 -1.0283 1.4603 32147TIP3 OH253014 3.709 6.285 1.861 -0.3481 0.0290 -0.1779 32147TIP3 H153015 3.700 6.358 1.800 1.3199 1.1923 0.8667 32147TIP3 H253016 3.782 6.233 1.827 1.4995 1.4158 1.3777 32148TIP3 OH253017 9.735 8.331 8.876 0.9469 -0.0909 0.2571 32148TIP3 H153018 9.702 8.248 8.840 0.1312 -0.8821 2.6135 32148TIP3 H253019 9.828 8.315 8.891 1.0809 -0.0922 -0.5389 32149TIP3 OH253020 0.682 4.348 8.307 -0.1579 0.1021 0.3498 32149TIP3 H153021 0.750 4.326 8.243 0.1841 -0.5387 0.9211 32149TIP3 H253022 0.689 4.442 8.318 0.5239 0.0688 0.2614 32150TIP3 OH253023 6.650 6.491 9.611 -0.7031 0.4772 -0.0864 32150TIP3 H153024 6.730 6.524 9.571 0.8841 -0.9928 1.6972 32150TIP3 H253025 6.640 6.543 9.691 -0.0250 -1.0136 1.0227 32151TIP3 OH253026 5.619 7.455 9.929 -0.2963 0.2947 0.5362 32151TIP3 H153027 5.628 7.431 10.022 -1.1676 -1.8170 0.1327 32151TIP3 H253028 5.576 7.541 9.931 -3.3300 -1.0737 2.1742 32152TIP3 OH253029 8.625 10.043 9.720 0.4420 -0.5210 -0.1011 32152TIP3 H153030 8.694 10.019 9.782 0.1225 0.5598 0.6882 32152TIP3 H253031 8.654 10.126 9.682 0.2318 -0.7566 -0.8065 32153TIP3 OH253032 8.437 0.707 0.326 0.3574 -0.7053 -0.5765 32153TIP3 H153033 8.518 0.698 0.377 -0.3438 -1.2094 0.4908 32153TIP3 H253034 8.388 0.627 0.344 -1.1455 0.3366 0.2170 32154TIP3 OH253035 6.335 1.336 11.762 -0.4118 0.2509 -0.1983 32154TIP3 H153036 6.404 1.313 11.824 -1.7195 -0.9264 0.8896 32154TIP3 H253037 6.375 1.400 11.705 1.4314 -0.0260 0.7009 32155TIP3 OH253038 6.947 0.194 9.211 -0.2921 -0.0794 0.2791 32155TIP3 H153039 7.014 0.239 9.262 -0.1787 -1.6895 1.6447 32155TIP3 H253040 6.960 0.223 9.121 1.1132 0.9418 0.7920 32156TIP3 OH253041 9.549 0.401 13.084 0.0801 -0.1351 0.2891 32156TIP3 H153042 9.517 0.312 13.068 1.2967 -0.6839 0.7485 32156TIP3 H253043 9.621 0.389 13.146 0.5140 1.1349 0.0497 32157TIP3 OH253044 11.763 8.674 3.586 0.4326 -0.2610 -0.3403 32157TIP3 H153045 11.838 8.654 3.642 1.1860 -0.6591 -1.4737 32157TIP3 H253046 11.691 8.688 3.648 1.3871 -0.0362 0.7572 32158TIP3 OH253047 0.476 0.218 0.896 -0.3773 0.6674 0.2358 32158TIP3 H153048 0.430 0.294 0.931 -1.3029 -0.0770 0.6897 32158TIP3 H253049 0.407 0.155 0.875 0.3859 -0.1924 0.2263 32159TIP3 OH253050 0.683 0.119 3.342 0.1361 -0.1581 0.5309 32159TIP3 H153051 0.726 0.188 3.292 0.7194 -1.4884 -0.8812 32159TIP3 H253052 0.603 0.100 3.292 -0.1062 -0.4086 1.0053 32160TIP3 OH253053 9.090 8.140 3.688 0.1669 0.1466 -0.1583 32160TIP3 H153054 9.067 8.047 3.687 -0.5044 0.3025 0.6864 32160TIP3 H253055 9.126 8.155 3.775 1.4254 0.4137 -0.6998 32161TIP3 OH253056 4.963 3.956 13.160 -0.7864 0.0807 0.3949 32161TIP3 H153057 5.016 3.901 13.218 1.1613 0.5661 -0.8263 32161TIP3 H253058 4.933 3.896 13.091 1.1291 0.4291 -0.8003 32162TIP3 OH253059 2.171 5.669 13.099 -0.4130 0.1898 0.1759 32162TIP3 H153060 2.266 5.665 13.109 -0.1344 -2.1895 -2.2405 32162TIP3 H253061 2.137 5.634 13.181 0.7396 1.1957 1.1279 32163TIP3 OH253062 7.390 8.815 4.508 0.2783 0.6513 -0.5299 32163TIP3 H153063 7.435 8.796 4.590 -1.0194 -1.2170 -0.1935 32163TIP3 H253064 7.451 8.786 4.440 0.8165 0.9747 -0.1924 32164TIP3 OH253065 8.464 11.274 1.027 0.7107 -0.2563 -0.8500 32164TIP3 H153066 8.425 11.327 1.097 1.3844 -1.4910 0.5230 32164TIP3 H253067 8.548 11.317 1.009 0.6727 -0.1062 -0.6765 32165TIP3 OH253068 7.674 7.232 13.094 0.0832 0.1233 0.4021 32165TIP3 H153069 7.640 7.143 13.101 -1.1555 0.4692 -0.8867 32165TIP3 H253070 7.649 7.261 13.007 0.3986 1.7702 0.8259 32166TIP3 OH253071 2.325 7.680 12.401 -0.0571 -0.3769 0.1375 32166TIP3 H153072 2.305 7.698 12.492 -2.1655 0.3977 -0.4242 32166TIP3 H253073 2.258 7.617 12.374 2.7635 -3.6573 0.0635 32167TIP3 OH253074 7.725 9.927 2.721 -1.1522 -0.0144 -0.4857 32167TIP3 H153075 7.733 9.831 2.722 2.3909 0.1691 -0.1368 32167TIP3 H253076 7.734 9.950 2.628 -0.3413 0.0626 -0.3888 32168TIP3 OH253077 3.839 6.474 0.936 0.1824 -0.7267 -0.4498 32168TIP3 H153078 3.921 6.461 0.983 0.4350 -0.4328 -0.8042 32168TIP3 H253079 3.853 6.434 0.851 0.7752 1.2770 -1.3490 32169TIP3 OH253080 9.875 9.512 8.861 0.1231 0.2005 -0.2066 32169TIP3 H153081 9.796 9.467 8.832 0.5710 1.1357 -3.2178 32169TIP3 H253082 9.850 9.605 8.863 0.4878 0.2988 1.3751 32170TIP3 OH253083 0.607 3.223 0.174 0.1416 0.4359 -0.4947 32170TIP3 H153084 0.527 3.258 0.134 -0.7118 0.0126 0.7801 32170TIP3 H253085 0.611 3.132 0.143 0.0069 0.3955 -0.3966 32171TIP3 OH253086 5.762 0.219 9.238 0.4594 0.2116 -0.1600 32171TIP3 H153087 5.827 0.163 9.197 0.2603 -1.3615 1.5121 32171TIP3 H253088 5.699 0.239 9.168 2.4232 1.3957 -1.6778 32172TIP3 OH253089 8.287 11.081 10.454 0.2076 -0.1414 0.4571 32172TIP3 H153090 8.317 11.160 10.499 0.7840 0.5375 -1.0665 32172TIP3 H253091 8.199 11.066 10.488 0.7760 0.0833 2.1127 32173TIP3 OH253092 7.876 3.441 10.276 0.1732 0.0071 -0.1354 32173TIP3 H153093 7.819 3.394 10.215 -0.9691 0.8444 0.2448 32173TIP3 H253094 7.905 3.517 10.226 1.1375 -0.5170 -0.3909 32174TIP3 OH253095 6.305 2.315 0.483 -0.2635 0.2309 0.2523 32174TIP3 H153096 6.309 2.275 0.570 1.3151 -1.0937 -0.3640 32174TIP3 H253097 6.373 2.270 0.433 -1.0483 1.0330 -1.6510 32175TIP3 OH253098 1.047 10.042 1.060 -0.3144 0.3927 -0.3357 32175TIP3 H153099 1.021 10.096 1.135 0.1409 -1.3437 1.1570 32175TIP3 H253100 1.044 9.953 1.093 -1.0974 -0.5362 -2.7352 32176TIP3 OH253101 1.479 5.198 10.018 -0.4617 -0.1115 0.5233 32176TIP3 H153102 1.536 5.264 9.980 0.0152 -1.6009 -1.5370 32176TIP3 H253103 1.393 5.240 10.023 0.0954 1.0635 0.5288 32177TIP3 OH253104 9.139 1.127 2.427 0.3915 0.1387 1.0234 32177TIP3 H153105 9.117 1.217 2.450 0.2283 0.5226 -0.5212 32177TIP3 H253106 9.064 1.075 2.454 -0.4440 0.7870 0.0317 32178TIP3 OH253107 5.318 5.019 0.360 0.1293 0.0335 -0.3342 32178TIP3 H153108 5.257 5.087 0.332 0.0776 -0.2575 -0.9470 32178TIP3 H253109 5.404 5.061 0.356 -0.0472 0.5352 0.8271 32179TIP3 OH253110 4.439 10.843 10.498 0.2236 0.0029 -0.0494 32179TIP3 H153111 4.409 10.881 10.415 -1.9565 -1.9720 -0.2598 32179TIP3 H253112 4.390 10.889 10.565 0.4875 0.2006 0.0120 32180TIP3 OH253113 0.148 8.776 9.127 0.4848 0.2090 -0.1487 32180TIP3 H153114 0.139 8.825 9.045 1.0575 1.3003 0.4144 32180TIP3 H253115 0.120 8.687 9.105 -2.5205 1.1854 -0.7560 32181TIP3 OH253116 9.899 2.364 1.557 -0.5114 0.3666 -0.2311 32181TIP3 H153117 9.971 2.395 1.502 0.3187 0.3528 0.8130 32181TIP3 H253118 9.871 2.282 1.516 0.8472 -0.2282 -0.0208 32182TIP3 OH253119 8.495 1.893 10.594 0.5921 -0.2230 -0.2678 32182TIP3 H153120 8.509 1.865 10.503 1.7924 0.6725 -0.3951 32182TIP3 H253121 8.460 1.982 10.586 0.5087 -0.2180 0.1448 32183TIP3 OH253122 9.057 3.913 2.432 -0.0161 0.3008 0.0707 32183TIP3 H153123 9.035 3.929 2.340 -0.8066 1.3124 0.4134 32183TIP3 H253124 9.045 3.997 2.475 1.2660 0.0681 0.9432 32184TIP3 OH253125 1.162 3.292 11.109 -0.4111 -0.4483 -0.4267 32184TIP3 H153126 1.142 3.385 11.101 0.9812 -0.2140 -2.1302 32184TIP3 H253127 1.257 3.288 11.097 -0.1124 -1.9143 1.8595 32185TIP3 OH253128 5.181 10.574 11.575 -0.0465 0.7818 -0.0773 32185TIP3 H153129 5.224 10.562 11.491 -0.2237 2.4472 -0.4298 32185TIP3 H253130 5.095 10.611 11.553 -0.7998 -0.3960 0.7478 32186TIP3 OH253131 6.451 5.023 11.838 0.0150 0.0672 0.6740 32186TIP3 H153132 6.406 4.938 11.845 0.3967 -0.0199 2.7279 32186TIP3 H253133 6.485 5.025 11.749 0.6550 -2.2969 0.7925 32187TIP3 OH253134 11.781 9.725 10.193 0.1536 0.0389 -0.1811 32187TIP3 H153135 11.745 9.755 10.110 -1.6590 -0.2534 0.4567 32187TIP3 H253136 11.779 9.629 10.187 1.4065 0.0120 -0.3538 32188TIP3 OH253137 0.611 7.037 2.816 -0.3238 -0.2347 -0.5548 32188TIP3 H153138 0.668 7.092 2.868 -0.1885 -1.0861 0.2213 32188TIP3 H253139 0.653 6.951 2.816 -1.0947 -0.6271 -0.7994 32189TIP3 OH253140 9.199 3.883 0.275 -0.2485 0.6312 -0.2871 32189TIP3 H153141 9.111 3.902 0.244 0.5172 1.5084 -2.0330 32189TIP3 H253142 9.193 3.795 0.314 -1.3982 -0.3574 -2.5268 32190TIP3 OH253143 8.597 0.767 10.214 -0.2538 -0.2198 -0.2246 32190TIP3 H153144 8.511 0.725 10.219 -0.8085 0.5497 -2.2134 32190TIP3 H253145 8.582 0.844 10.159 1.2700 1.1636 1.1925 32191TIP3 OH253146 7.168 0.029 11.204 0.2310 -0.1714 -0.4622 32191TIP3 H153147 7.172 -0.027 11.281 2.1175 -1.9501 -1.7390 32191TIP3 H253148 7.193 0.116 11.236 3.0400 -1.2648 0.6668 32192TIP3 OH253149 2.722 8.664 0.244 0.2530 0.0746 -0.4255 32192TIP3 H153150 2.666 8.629 0.313 1.0722 -1.7148 -0.6213 32192TIP3 H253151 2.809 8.629 0.263 0.2457 -1.7420 -3.1491 32193TIP3 OH253152 9.903 0.257 1.397 -0.2669 -0.4478 -0.5967 32193TIP3 H153153 9.942 0.233 1.481 -1.9491 -1.5999 -0.0872 32193TIP3 H253154 9.972 0.307 1.352 1.3433 -1.3721 0.6983 32194TIP3 OH253155 8.955 0.764 12.881 -0.3522 0.4464 -0.6615 32194TIP3 H153156 8.893 0.715 12.936 -1.0657 0.5198 -1.3855 32194TIP3 H253157 8.944 0.855 12.909 1.9636 0.1350 1.6617 32195TIP3 OH253158 5.536 4.212 11.665 -0.0280 0.0436 -0.2680 32195TIP3 H153159 5.451 4.239 11.629 -0.4576 -1.0992 -0.1391 32195TIP3 H253160 5.535 4.246 11.754 0.3052 1.3551 -0.7372 32196TIP3 OH253161 9.393 10.610 9.899 -0.0292 -0.7268 -0.0017 32196TIP3 H153162 9.366 10.697 9.929 -0.4456 -0.7246 -0.3837 32196TIP3 H253163 9.475 10.625 9.852 1.2913 -0.8710 2.0981 32197TIP3 OH253164 10.689 1.447 9.028 0.0359 -0.0903 -0.0929 32197TIP3 H153165 10.680 1.404 8.942 1.6839 0.0505 -0.3745 32197TIP3 H253166 10.703 1.540 9.007 -0.6408 0.1335 0.3951 32198TIP3 OH253167 0.361 0.031 11.534 -0.1713 -0.5256 -0.3706 32198TIP3 H153168 0.305 -0.037 11.574 -1.1365 0.0697 -0.6748 32198TIP3 H253169 0.448 0.013 11.568 -1.0412 0.4402 2.7258 32199TIP3 OH253170 11.139 6.322 3.406 0.0938 -0.2494 -0.2103 32199TIP3 H153171 11.217 6.283 3.366 -0.0157 -1.1534 0.4040 32199TIP3 H253172 11.173 6.380 3.474 0.2424 -0.2953 -0.2453 32200TIP3 OH253173 4.800 11.752 13.153 0.3537 -0.2883 -0.3755 32200TIP3 H153174 4.828 11.836 13.117 0.3267 -0.3476 -0.5371 32200TIP3 H253175 4.750 11.774 13.231 1.1919 -0.1933 0.1470 32201TIP3 OH253176 4.924 5.117 9.318 0.1614 0.3765 0.0904 32201TIP3 H153177 4.990 5.186 9.322 0.5641 0.0916 -1.4384 32201TIP3 H253178 4.888 5.123 9.230 -1.3192 0.0063 0.6359 32202TIP3 OH253179 9.517 6.616 3.501 0.2261 -0.2019 1.1101 32202TIP3 H153180 9.506 6.521 3.504 2.5787 -0.5299 1.3456 32202TIP3 H253181 9.499 6.646 3.590 0.3288 -0.5559 1.2519 32203TIP3 OH253182 0.033 11.335 0.890 0.0574 -0.4239 0.4315 32203TIP3 H153183 0.126 11.335 0.911 0.0565 0.4804 0.4875 32203TIP3 H253184 0.013 11.427 0.874 -1.0145 -0.4988 1.2623 32204TIP3 OH253185 9.677 8.619 8.787 0.3440 0.6371 -0.3821 32204TIP3 H153186 9.605 8.629 8.848 -0.6477 1.5473 -1.6511 32204TIP3 H253187 9.714 8.533 8.807 -1.6955 -0.2773 -0.3313 32205TIP3 OH253188 9.558 3.707 0.719 0.6883 0.0691 -0.1810 32205TIP3 H153189 9.623 3.696 0.787 0.7732 -0.4015 -0.3348 32205TIP3 H253190 9.606 3.742 0.644 0.2624 2.4613 0.5914 32206TIP3 OH253191 6.829 3.947 3.288 -0.2834 -0.2981 0.6891 32206TIP3 H153192 6.789 3.931 3.373 1.1187 -2.5110 1.0203 32206TIP3 H253193 6.890 4.020 3.304 -1.3093 0.4891 1.1082 32207TIP3 OH253194 0.622 8.796 3.016 0.4763 -0.1899 -0.2902 32207TIP3 H153195 0.577 8.743 2.950 -0.6040 0.2089 0.0992 32207TIP3 H253196 0.588 8.764 3.100 0.9401 0.1095 0.0166 32208TIP3 OH253197 11.665 4.121 0.201 0.3395 0.3003 -0.3538 32208TIP3 H153198 11.639 4.188 0.265 0.7966 0.4668 -0.3429 32208TIP3 H253199 11.613 4.142 0.124 -0.0283 0.2523 -0.1228 32209TIP3 OH253200 10.061 11.389 3.537 -0.7769 -0.0115 -0.5772 32209TIP3 H153201 10.147 11.374 3.498 -0.4842 0.4261 -0.1140 32209TIP3 H253202 10.006 11.320 3.500 -0.2757 -0.1802 -1.0259 32210TIP3 OH253203 1.978 11.534 1.040 0.4760 -0.6325 -0.1469 32210TIP3 H153204 2.045 11.591 1.077 -0.1079 1.2004 -1.7775 32210TIP3 H253205 2.027 11.461 1.001 1.3883 -0.1686 0.1143 32211TIP3 OH253206 3.375 1.890 8.975 -0.1526 0.1300 -0.3019 32211TIP3 H153207 3.296 1.884 8.922 1.7173 0.2462 -3.3560 32211TIP3 H253208 3.415 1.804 8.968 0.1814 0.1794 0.8773 32212TIP3 OH253209 4.507 3.699 1.662 0.2757 0.4298 0.2454 32212TIP3 H153210 4.472 3.704 1.573 1.6617 1.8919 -0.2585 32212TIP3 H253211 4.432 3.717 1.719 -0.9366 -1.8054 -0.5018 32213TIP3 OH253212 4.503 9.787 1.080 0.0773 0.3348 -0.0662 32213TIP3 H153213 4.511 9.696 1.107 -1.3077 0.8799 2.4178 32213TIP3 H253214 4.556 9.793 1.000 0.5158 -2.5175 -0.0776 32214TIP3 OH253215 5.006 0.853 12.605 -0.4683 0.1210 0.2772 32214TIP3 H153216 4.964 0.767 12.612 -0.3805 0.1962 2.3348 32214TIP3 H253217 5.097 0.833 12.586 0.2645 -0.5036 3.7275 32215TIP3 OH253218 0.836 2.627 10.109 0.7667 -0.6764 -0.4321 32215TIP3 H153219 0.758 2.603 10.059 -0.0556 -3.0186 1.7384 32215TIP3 H253220 0.822 2.587 10.195 3.3403 0.8047 0.7843 32216TIP3 OH253221 8.400 3.664 10.032 0.3614 -0.1346 -0.2246 32216TIP3 H153222 8.342 3.626 10.098 0.7515 1.2018 0.9463 32216TIP3 H253223 8.464 3.714 10.082 1.5916 -0.2933 -1.5632 32217TIP3 OH253224 6.856 9.600 11.847 -0.2131 0.2741 0.3981 32217TIP3 H153225 6.868 9.688 11.811 0.0157 0.7602 1.6321 32217TIP3 H253226 6.781 9.608 11.906 0.4868 -0.0839 1.3647 32218TIP3 OH253227 1.870 5.164 10.400 -0.0748 -0.0019 0.0731 32218TIP3 H153228 1.886 5.203 10.314 -0.1190 -0.1858 -0.0193 32218TIP3 H253229 1.955 5.168 10.444 0.0660 -0.3603 -0.1638 32219TIP3 OH253230 10.970 8.423 10.935 -0.2493 1.0897 -0.4860 32219TIP3 H153231 10.911 8.469 10.875 -1.8011 2.8127 2.1318 32219TIP3 H253232 10.959 8.331 10.913 -1.5737 1.5759 -2.0877 32220TIP3 OH253233 8.016 8.143 4.395 0.0357 0.0035 -0.2047 32220TIP3 H153234 8.096 8.131 4.446 0.2733 0.4973 -0.4572 32220TIP3 H253235 7.947 8.107 4.451 0.2403 0.8569 0.6407 32221TIP3 OH253236 8.869 11.015 11.933 0.3355 0.1426 -0.1235 32221TIP3 H153237 8.808 11.021 11.859 0.8817 -1.2177 -0.7134 32221TIP3 H253238 8.834 11.076 11.998 -0.4049 1.0374 -1.3171 32222TIP3 OH253239 8.922 3.675 2.229 0.2826 0.3443 -0.5892 32222TIP3 H153240 8.859 3.723 2.282 -0.7640 -1.2903 -0.2842 32222TIP3 H253241 8.868 3.628 2.165 1.2057 -0.8368 -0.5285 32223TIP3 OH253242 11.180 2.160 10.052 -0.2928 0.1303 -0.5660 32223TIP3 H153243 11.185 2.244 10.098 -0.6682 0.2398 -0.7275 32223TIP3 H253244 11.155 2.097 10.120 1.9482 -0.2327 0.0280 32224TIP3 OH253245 6.959 6.729 8.888 0.4998 0.1545 -0.0490 32224TIP3 H153246 7.045 6.757 8.918 -0.5769 1.9792 1.5784 32224TIP3 H253247 6.940 6.783 8.812 -0.2879 1.7722 1.2372 32225TIP3 OH253248 10.804 9.162 3.340 -0.4096 0.1565 0.1838 32225TIP3 H153249 10.738 9.164 3.409 1.4924 0.4757 2.1352 32225TIP3 H253250 10.822 9.069 3.326 0.0817 0.1003 1.0875 32226TIP3 OH253251 0.106 10.202 2.545 0.3107 -0.1638 0.1442 32226TIP3 H153252 0.198 10.183 2.524 -0.3155 -1.5629 -1.5801 32226TIP3 H253253 0.056 10.134 2.500 -1.5684 0.1566 1.5943 32227TIP3 OH253254 4.082 5.824 1.149 0.0664 0.4198 -0.4845 32227TIP3 H153255 4.035 5.896 1.192 -1.0398 -0.5262 -0.0766 32227TIP3 H253256 4.174 5.852 1.151 0.1223 0.4379 2.5814 32228TIP3 OH253257 4.261 1.331 3.547 -0.1658 -0.3443 -0.6019 32228TIP3 H153258 4.194 1.379 3.497 0.1689 1.0390 0.2099 32228TIP3 H253259 4.330 1.396 3.563 1.4981 -1.7812 -1.5965 32229TIP3 OH253260 10.497 3.199 10.933 -0.4174 0.2669 0.6437 32229TIP3 H153261 10.475 3.129 10.995 -0.2736 0.5299 0.9981 32229TIP3 H253262 10.433 3.191 10.863 1.7442 -2.5977 -1.2385 32230TIP3 OH253263 2.265 9.810 9.246 0.2196 -0.4776 0.5515 32230TIP3 H153264 2.273 9.714 9.245 -0.2854 -0.5313 -1.4039 32230TIP3 H253265 2.349 9.842 9.214 -0.2375 -0.3489 -0.5566 32231TIP3 OH253266 6.272 9.897 8.887 0.2446 -0.1141 -0.0882 32231TIP3 H153267 6.243 9.981 8.850 2.4562 0.3214 -0.9844 32231TIP3 H253268 6.196 9.839 8.878 -0.7128 1.2458 -1.2397 32232TIP3 OH253269 7.145 3.094 1.686 -0.0532 -0.5324 -0.3336 32232TIP3 H153270 7.082 3.035 1.644 1.4810 -1.9477 -0.7260 32232TIP3 H253271 7.201 3.124 1.615 -1.1888 2.0118 -0.2619 32233TIP3 OH253272 5.584 4.389 2.793 0.4607 0.5135 0.0202 32233TIP3 H153273 5.589 4.465 2.735 -1.0738 -0.6933 -1.8199 32233TIP3 H253274 5.630 4.320 2.746 -0.1355 -0.2972 0.5959 32234TIP3 OH253275 2.518 6.175 11.211 0.2376 0.5484 -0.0324 32234TIP3 H153276 2.608 6.196 11.188 0.5891 -0.8325 0.0300 32234TIP3 H253277 2.494 6.102 11.154 0.3004 -1.3250 2.1741 32235TIP3 OH253278 7.274 9.999 10.490 0.5575 -0.7998 -0.4291 32235TIP3 H153279 7.332 10.000 10.414 -0.6100 0.4830 -1.3315 32235TIP3 H253280 7.188 9.975 10.456 -0.4485 1.7454 0.0695 32236TIP3 OH253281 1.205 11.803 0.627 0.3930 -0.0946 -0.1021 32236TIP3 H153282 1.179 11.717 0.661 -2.0230 0.1127 -1.1975 32236TIP3 H253283 1.188 11.797 0.533 1.6201 1.1351 -0.4319 32237TIP3 OH253284 7.152 0.425 2.636 -0.0028 -0.0853 -0.1500 32237TIP3 H153285 7.141 0.499 2.576 -0.7191 -0.2695 -0.2541 32237TIP3 H253286 7.209 0.458 2.706 2.1757 -0.3103 -1.7039 32238TIP3 OH253287 8.786 9.383 8.275 -0.1650 -0.0543 0.0589 32238TIP3 H153288 8.773 9.395 8.181 0.6586 0.1129 -0.0356 32238TIP3 H253289 8.878 9.357 8.284 0.0866 1.0363 0.9107 32239TIP3 OH253290 2.591 0.379 11.739 0.1522 0.0473 0.2971 32239TIP3 H153291 2.567 0.468 11.715 -1.4193 -0.7351 -1.2291 32239TIP3 H253292 2.679 0.387 11.778 0.4753 2.0998 -0.7482 32240TIP3 OH253293 1.003 0.687 11.629 -0.6464 -0.0462 0.2340 32240TIP3 H153294 1.041 0.664 11.544 0.4525 0.6445 0.5126 32240TIP3 H253295 0.909 0.676 11.617 -0.3646 -3.1637 -0.1020 32241TIP3 OH253296 4.632 6.261 1.422 -0.0861 -0.3959 -0.6328 32241TIP3 H153297 4.668 6.315 1.492 0.1973 -0.1320 -0.9802 32241TIP3 H253298 4.700 6.197 1.403 -0.9036 -1.6953 0.6387 32242TIP3 OH253299 10.686 8.600 2.575 -0.3850 0.6044 0.1910 32242TIP3 H153300 10.761 8.641 2.531 -0.0485 0.8909 1.0263 32242TIP3 H253301 10.724 8.551 2.647 -1.1070 1.8656 1.4769 32243TIP3 OH253302 8.960 6.955 12.613 0.0271 0.0818 0.1657 32243TIP3 H153303 9.032 6.906 12.652 1.9978 2.5811 -0.0159 32243TIP3 H253304 8.997 7.042 12.596 -2.8003 1.2224 -0.8083 32244TIP3 OH253305 4.776 3.748 2.752 0.3343 -0.2906 0.2017 32244TIP3 H153306 4.822 3.768 2.670 1.0057 0.5800 0.7715 32244TIP3 H253307 4.694 3.707 2.724 0.2549 0.5899 -0.9424 32245TIP3 OH253308 1.859 7.651 8.062 -0.8070 -0.4647 -0.3444 32245TIP3 H153309 1.796 7.711 8.102 0.5447 0.0124 1.1749 32245TIP3 H253310 1.936 7.705 8.045 0.4278 -1.6905 1.0312 32246TIP3 OH253311 8.016 4.317 4.033 0.0389 1.0659 0.2940 32246TIP3 H153312 8.053 4.361 4.109 -1.9527 1.8813 0.8771 32246TIP3 H253313 8.029 4.378 3.961 -1.2932 1.9768 0.7763 32247TIP3 OH253314 5.460 2.368 5.094 0.0841 0.5136 0.1174 32247TIP3 H153315 5.548 2.331 5.094 0.2517 0.9066 -0.2942 32247TIP3 H253316 5.428 2.352 5.183 0.0939 -0.7290 -0.0895 32248TIP3 OH253317 4.900 5.024 5.415 0.1867 0.4316 0.7020 32248TIP3 H153318 4.881 4.943 5.368 -2.6166 0.6107 1.3029 32248TIP3 H253319 4.905 4.998 5.507 1.6376 0.6429 0.7039 32249TIP3 OH253320 7.980 6.248 3.741 0.5342 -0.4347 -0.0880 32249TIP3 H153321 8.034 6.308 3.690 -2.2245 2.4683 0.1155 32249TIP3 H253322 7.970 6.290 3.826 -0.7553 -1.6201 0.3891 32250TIP3 OH253323 1.731 3.080 10.480 -0.0265 0.2191 -0.4300 32250TIP3 H153324 1.678 3.160 10.484 -1.3500 -0.6694 0.3840 32250TIP3 H253325 1.714 3.045 10.392 -1.4456 -0.4647 0.0894 32251TIP3 OH253326 9.649 8.367 7.705 0.4801 0.2471 -0.2658 32251TIP3 H153327 9.724 8.426 7.710 0.6939 -0.0574 0.1121 32251TIP3 H253328 9.587 8.402 7.769 -0.7208 1.9083 -2.2004 32252TIP3 OH253329 11.352 11.574 12.144 -0.0410 0.2027 0.2507 32252TIP3 H153330 11.390 11.528 12.219 -0.7267 -0.4316 0.2243 32252TIP3 H253331 11.271 11.526 12.125 -0.7938 1.4488 0.2328 32253TIP3 OH253332 0.646 11.130 10.021 0.7918 0.1593 0.9168 32253TIP3 H153333 0.552 11.148 10.017 0.5079 -0.9661 1.9879 32253TIP3 H253334 0.679 11.159 9.936 -0.8266 -1.1645 -0.2240 32254TIP3 OH253335 1.899 5.683 3.782 0.5766 0.0876 -0.0219 32254TIP3 H153336 1.936 5.597 3.804 -1.3029 -0.7333 0.2162 32254TIP3 H253337 1.819 5.662 3.734 0.7356 1.7554 -1.0862 32255TIP3 OH253338 11.488 11.385 2.678 0.2747 -0.1700 0.1239 32255TIP3 H153339 11.455 11.310 2.726 -0.2231 -0.1207 -0.1398 32255TIP3 H253340 11.581 11.390 2.703 0.2177 -0.6303 0.4439 32256TIP3 OH253341 10.075 10.395 1.402 -0.2336 -0.2785 0.5922 32256TIP3 H153342 10.122 10.472 1.371 -1.1308 1.3016 2.8870 32256TIP3 H253343 10.071 10.337 1.326 6.1165 -1.0654 0.3122 32257TIP3 OH253344 2.759 10.642 12.462 -0.3362 0.0311 -0.2638 32257TIP3 H153345 2.758 10.665 12.555 -1.4647 -1.0843 0.0285 32257TIP3 H253346 2.824 10.572 12.456 -0.4131 -0.0405 -0.2696 32258TIP3 OH253347 6.796 7.740 2.653 0.7277 -0.1921 0.6863 32258TIP3 H153348 6.715 7.752 2.703 0.7905 -1.7362 1.2198 32258TIP3 H253349 6.861 7.793 2.699 0.6092 -0.9903 1.8133 32259TIP3 OH253350 2.252 8.984 3.341 -0.5364 0.0329 -0.4360 32259TIP3 H153351 2.229 8.920 3.408 -0.9944 0.2528 -0.3812 32259TIP3 H253352 2.323 9.035 3.379 -0.1355 -0.4675 -0.4984 32260TIP3 OH253353 3.093 8.601 0.876 0.1386 0.1167 -0.1431 32260TIP3 H153354 3.138 8.647 0.805 1.2015 -0.5240 0.0888 32260TIP3 H253355 3.103 8.659 0.952 1.0841 -0.2594 0.0394 32261TIP3 OH253356 2.053 2.793 11.762 0.6952 0.6284 0.6401 32261TIP3 H153357 1.969 2.811 11.804 0.7020 1.5836 0.2758 32261TIP3 H253358 2.111 2.862 11.794 1.0036 0.7037 -0.0611 32262TIP3 OH253359 1.880 10.509 2.135 -0.5259 -0.5040 0.3282 32262TIP3 H153360 1.844 10.502 2.047 -0.9740 0.2244 0.4403 32262TIP3 H253361 1.810 10.551 2.186 -0.3337 -1.0539 1.0642 32263TIP3 OH253362 8.043 2.531 10.759 -0.2946 0.3510 -0.1195 32263TIP3 H153363 8.019 2.508 10.669 -1.2588 0.5342 0.0865 32263TIP3 H253364 8.008 2.619 10.772 0.9545 0.8544 0.0278 32264TIP3 OH253365 7.805 11.374 1.356 0.0569 -0.0848 0.0013 32264TIP3 H153366 7.845 11.379 1.269 -2.4437 -0.3671 -1.2339 32264TIP3 H253367 7.822 11.459 1.395 0.4451 0.3633 -1.1171 32265TIP3 OH253368 8.035 9.186 9.104 0.4292 0.0062 0.1476 32265TIP3 H153369 8.081 9.171 9.187 0.8737 0.1927 -0.0677 32265TIP3 H253370 7.980 9.108 9.094 2.8045 -1.6178 -1.0180 32266TIP3 OH253371 7.297 1.345 8.873 -0.0010 -0.5757 0.3240 32266TIP3 H153372 7.324 1.266 8.825 1.4732 -0.4567 0.8872 32266TIP3 H253373 7.257 1.312 8.953 2.4471 -0.8223 1.5307 32267TIP3 OH253374 8.104 3.656 2.371 -0.2843 -0.2374 -0.3915 32267TIP3 H153375 8.030 3.680 2.427 0.6176 -0.9064 1.1894 32267TIP3 H253376 8.110 3.560 2.380 -0.3715 -0.4234 -2.0295 32268TIP3 OH253377 1.071 0.360 11.543 -0.5246 -0.4340 0.5773 32268TIP3 H153378 1.136 0.296 11.515 -0.9822 -0.1975 -1.1218 32268TIP3 H253379 1.099 0.386 11.631 1.3664 -0.7159 0.0904 32269TIP3 OH253380 4.320 10.722 12.006 0.3301 -0.3593 -0.2391 32269TIP3 H153381 4.292 10.723 11.915 2.8237 3.0403 -1.1881 32269TIP3 H253382 4.283 10.802 12.043 0.6711 -0.8608 1.2669 32270TIP3 OH253383 7.030 8.685 11.682 -0.0065 0.2210 -0.7045 32270TIP3 H153384 7.099 8.626 11.712 -0.6824 0.0767 0.6338 32270TIP3 H253385 6.948 8.638 11.700 -0.5413 1.3576 -0.0486 32271TIP3 OH253386 8.405 10.325 0.693 -0.0346 0.3416 0.2888 32271TIP3 H153387 8.403 10.384 0.769 -0.1138 0.2782 0.3357 32271TIP3 H253388 8.351 10.368 0.628 -0.5289 0.0625 0.5117 32272TIP3 OH253389 11.407 5.840 10.802 0.6317 0.3083 0.2586 32272TIP3 H153390 11.421 5.762 10.856 2.0136 0.3000 -0.0733 32272TIP3 H253391 11.452 5.820 10.719 1.7642 1.7792 0.4734 32273TIP3 OH253392 5.995 4.228 12.708 -0.0521 -0.3549 -0.0750 32273TIP3 H153393 5.921 4.220 12.648 1.2905 -1.0821 -1.7002 32273TIP3 H253394 6.007 4.322 12.719 -0.8789 -0.2267 -0.2005 32274TIP3 OH253395 10.002 8.907 8.632 0.6491 0.5853 -0.3054 32274TIP3 H153396 10.023 8.930 8.541 0.1612 -1.2705 -0.9218 32274TIP3 H253397 9.920 8.857 8.626 -0.6165 2.2757 1.4064 32275TIP3 OH253398 2.545 3.503 4.386 0.6302 1.0310 -0.1733 32275TIP3 H153399 2.477 3.465 4.442 0.2608 -0.8810 -1.8217 32275TIP3 H253400 2.628 3.472 4.424 0.5324 1.9194 0.8086 32276TIP3 OH253401 7.143 2.540 0.935 0.0061 -0.7316 -0.6443 32276TIP3 H153402 7.084 2.564 0.864 0.8195 -1.2989 -1.5327 32276TIP3 H253403 7.202 2.615 0.943 -2.7679 1.3777 2.5015 32277TIP3 OH253404 4.586 11.042 2.149 -0.6694 0.5618 -0.1862 32277TIP3 H153405 4.497 11.071 2.128 -0.7212 0.5410 0.0072 32277TIP3 H253406 4.642 11.089 2.087 -0.8193 0.5341 -0.3447 32278TIP3 OH253407 6.252 10.543 1.133 -0.0015 -0.1115 0.3843 32278TIP3 H153408 6.243 10.622 1.078 0.4433 -0.2158 0.1584 32278TIP3 H253409 6.176 10.490 1.111 -1.1620 0.9241 1.6626 32279TIP3 OH253410 8.422 5.871 0.070 -0.3745 -0.1677 0.0593 32279TIP3 H153411 8.422 5.809 0.143 0.0211 0.6245 0.7400 32279TIP3 H253412 8.485 5.835 0.008 1.8380 0.8641 1.5993 32280TIP3 OH253413 11.158 4.584 12.549 0.1089 0.4269 0.3928 32280TIP3 H153414 11.160 4.581 12.453 0.9645 0.5259 0.3978 32280TIP3 H253415 11.106 4.508 12.575 2.3099 -1.3568 -0.0815 32281TIP3 OH253416 0.954 10.095 11.808 0.4182 0.1794 -0.3689 32281TIP3 H153417 0.969 10.184 11.775 2.2529 -0.5515 -1.6783 32281TIP3 H253418 1.017 10.041 11.761 -1.6042 -2.0784 -0.7117 32282TIP3 OH253419 7.086 11.337 9.883 -0.5364 0.5981 -0.0924 32282TIP3 H153420 7.128 11.389 9.951 0.8777 0.7124 -1.0230 32282TIP3 H253421 7.030 11.398 9.836 -0.4101 0.8371 0.0703 32283TIP3 OH253422 2.899 6.230 4.398 0.2828 0.4076 0.2185 32283TIP3 H153423 2.806 6.219 4.379 0.6755 -1.8759 -0.6873 32283TIP3 H253424 2.902 6.249 4.492 -1.1164 1.0753 0.1506 32284TIP3 OH253425 6.020 8.139 2.766 0.1452 -0.2780 -0.5418 32284TIP3 H153426 5.960 8.107 2.834 0.5929 -0.7167 -0.3389 32284TIP3 H253427 6.095 8.080 2.772 0.4408 0.0433 -1.0331 32285TIP3 OH253428 0.407 6.837 11.291 0.1422 -0.1655 -0.0323 32285TIP3 H153429 0.403 6.841 11.195 0.2149 2.2248 -0.0122 32285TIP3 H253430 0.316 6.831 11.319 0.1404 -1.1988 -0.2483 32286TIP3 OH253431 2.409 5.531 9.655 1.4701 0.0311 0.6882 32286TIP3 H153432 2.363 5.454 9.621 1.4378 0.4128 -0.1813 32286TIP3 H253433 2.487 5.496 9.697 1.7130 -0.4586 -0.1431 32287TIP3 OH253434 4.908 6.250 10.028 0.2532 -0.0300 0.2922 32287TIP3 H153435 4.904 6.284 10.118 2.7707 -0.0399 0.4665 32287TIP3 H253436 4.888 6.326 9.973 -4.2193 -0.5808 0.7268 32288TIP3 OH253437 4.489 2.328 4.056 0.1117 0.2090 -0.1036 32288TIP3 H153438 4.546 2.380 4.112 -1.5484 0.4294 1.4810 32288TIP3 H253439 4.402 2.337 4.095 -0.7965 -1.1624 -1.6575 32289TIP3 OH253440 0.385 11.102 1.816 0.2676 -0.6482 0.1338 32289TIP3 H153441 0.398 11.178 1.761 -1.3956 -1.8933 -2.1341 32289TIP3 H253442 0.318 11.128 1.879 0.8632 0.2039 0.4329 32290TIP3 OH253443 6.767 3.794 9.576 -0.2750 -0.3006 0.0747 32290TIP3 H153444 6.766 3.860 9.645 -0.5781 -0.2730 0.0466 32290TIP3 H253445 6.859 3.775 9.561 -0.2180 -0.4759 0.6534 32291TIP3 OH253446 1.990 3.274 10.325 0.4772 0.1229 -0.2668 32291TIP3 H153447 2.034 3.191 10.304 -0.0255 -0.1838 -0.1117 32291TIP3 H253448 2.025 3.299 10.410 -0.8794 -0.9848 0.6515 32292TIP3 OH253449 11.723 7.684 9.276 0.0039 -0.0930 0.4824 32292TIP3 H153450 11.646 7.720 9.319 -0.3093 0.0353 -0.1764 32292TIP3 H253451 11.766 7.631 9.344 0.2151 1.1072 1.3245 32293TIP3 OH253452 7.845 11.495 3.774 -0.3502 -0.1233 -0.1591 32293TIP3 H153453 7.795 11.442 3.712 -1.6463 -1.0359 1.5451 32293TIP3 H253454 7.800 11.579 3.776 0.3984 0.3270 -1.2650 32294TIP3 OH253455 8.925 11.638 8.736 0.1617 0.0866 -0.7229 32294TIP3 H153456 8.998 11.698 8.718 -0.5543 2.1297 2.4376 32294TIP3 H253457 8.869 11.647 8.659 1.9281 0.5063 -2.0322 32295TIP3 OH253458 6.645 5.185 10.369 -0.5176 0.3746 0.1033 32295TIP3 H153459 6.667 5.266 10.323 -0.5199 0.8080 0.8477 32295TIP3 H253460 6.664 5.116 10.307 -1.3782 0.9967 -0.8793 32296TIP3 OH253461 3.296 10.087 11.558 0.0512 0.5706 -0.2665 32296TIP3 H153462 3.333 10.082 11.470 0.3253 2.3517 -0.2895 32296TIP3 H253463 3.372 10.095 11.616 -0.1185 -0.7969 0.1746 32297TIP3 OH253464 4.406 1.306 0.031 0.1643 0.4504 -0.2660 32297TIP3 H153465 4.484 1.261 0.064 -0.8350 -1.4167 -0.3318 32297TIP3 H253466 4.372 1.353 0.106 0.4180 -0.1140 0.2094 32298TIP3 OH253467 5.256 2.479 11.287 0.0627 0.0040 -0.1171 32298TIP3 H153468 5.278 2.476 11.194 1.7001 -0.9362 0.2556 32298TIP3 H253469 5.247 2.388 11.313 -0.7499 0.2657 0.5825 32299TIP3 OH253470 7.357 6.435 10.829 -0.0599 -0.2786 0.0670 32299TIP3 H153471 7.303 6.439 10.750 0.8294 -0.7774 -0.5816 32299TIP3 H253472 7.385 6.343 10.835 2.6081 0.3730 -0.9475 32300TIP3 OH253473 3.029 10.104 9.063 0.9331 0.3375 -0.4646 32300TIP3 H153474 3.035 10.118 9.158 2.1624 -0.4330 -0.4073 32300TIP3 H253475 2.973 10.175 9.032 -1.5982 -0.8079 1.1514 32301TIP3 OH253476 5.314 9.138 12.352 0.1109 0.2657 -0.0054 32301TIP3 H153477 5.328 9.164 12.260 1.3107 0.3334 0.1801 32301TIP3 H253478 5.234 9.086 12.350 0.5129 -0.3536 -1.2209 32302TIP3 OH253479 7.349 5.155 0.880 0.1625 0.1667 0.5333 32302TIP3 H153480 7.333 5.206 0.800 -0.4731 -0.3231 0.3356 32302TIP3 H253481 7.353 5.065 0.850 1.9860 0.1289 0.7871 32303TIP3 OH253482 6.241 4.099 9.365 0.0862 0.0457 0.0838 32303TIP3 H153483 6.189 4.106 9.445 -0.5462 -0.3613 -0.2808 32303TIP3 H253484 6.332 4.094 9.395 -0.2491 -2.3387 0.9072 32304TIP3 OH253485 9.138 1.478 10.509 -0.0762 -0.1094 -0.1337 32304TIP3 H153486 9.087 1.429 10.444 1.3746 0.4221 -1.7464 32304TIP3 H253487 9.220 1.429 10.516 0.7700 1.2043 -0.5905 32305TIP3 OH253488 2.933 1.659 11.989 -0.5413 0.1219 -0.2142 32305TIP3 H153489 2.954 1.653 11.896 2.3647 -1.3739 0.4475 32305TIP3 H253490 2.978 1.739 12.018 2.2154 -1.6224 0.6524 32306TIP3 OH253491 8.839 2.835 12.807 -0.0320 0.3031 0.2018 32306TIP3 H153492 8.759 2.793 12.839 0.6645 0.4470 2.2837 32306TIP3 H253493 8.896 2.762 12.781 0.4175 -0.0463 1.9640 32307TIP3 OH253494 4.745 11.083 9.783 -0.5315 0.4795 0.1125 32307TIP3 H153495 4.827 11.068 9.737 0.8853 1.8133 2.0379 32307TIP3 H253496 4.685 11.018 9.746 1.9886 -2.1092 0.1716 32308TIP3 OH253497 1.544 9.685 1.263 0.1292 0.6054 -0.3844 32308TIP3 H153498 1.621 9.742 1.263 0.8203 -0.2927 0.9871 32308TIP3 H253499 1.552 9.634 1.183 0.1902 1.5112 -0.9696 32309TIP3 OH253500 8.795 6.387 12.420 0.2130 -0.0672 0.4763 32309TIP3 H153501 8.764 6.468 12.459 0.2343 -0.0815 0.5230 32309TIP3 H253502 8.746 6.379 12.339 0.6942 0.3419 0.1346 32310TIP3 OH253503 10.519 5.026 12.409 0.0339 0.2247 0.4461 32310TIP3 H153504 10.482 4.943 12.439 -0.4170 0.1111 -0.3977 32310TIP3 H253505 10.532 5.015 12.315 -2.8090 2.0517 -0.3065 32311TIP3 OH253506 0.975 9.774 4.071 0.0068 -0.3669 -0.6642 32311TIP3 H153507 0.990 9.864 4.041 0.1479 0.1400 0.8120 32311TIP3 H253508 1.015 9.772 4.158 0.3589 -1.9883 -0.8388 32312TIP3 OH253509 2.323 6.239 3.100 -0.3320 0.1370 -0.1833 32312TIP3 H153510 2.406 6.286 3.088 0.1079 -0.9714 -1.7785 32312TIP3 H253511 2.346 6.167 3.159 -0.6033 0.8270 0.8057 32313TIP3 OH253512 11.485 4.783 1.466 -0.5764 -0.4104 -0.2184 32313TIP3 H153513 11.508 4.875 1.472 0.8913 -0.7509 -0.3624 32313TIP3 H253514 11.527 4.752 1.386 -1.3131 -1.1430 -0.3395 32314TIP3 OH253515 3.158 6.512 1.331 0.0109 -0.2072 0.2228 32314TIP3 H153516 3.147 6.423 1.297 1.2558 -1.1771 2.1254 32314TIP3 H253517 3.098 6.517 1.405 1.8649 -0.5178 1.8343 32315TIP3 OH253518 5.167 1.608 3.939 -0.2960 0.2411 0.1137 32315TIP3 H153519 5.233 1.633 4.004 -2.4405 0.6028 2.3199 32315TIP3 H253520 5.156 1.686 3.884 0.9776 0.2072 -0.2283 32316TIP3 OH253521 6.018 10.837 4.766 0.1656 0.4540 -0.0920 32316TIP3 H153522 6.108 10.811 4.785 1.2752 1.8393 -2.8619 32316TIP3 H253523 6.009 10.925 4.803 -0.0287 0.3669 0.0747 32317TIP3 OH253524 0.804 3.399 3.150 0.4018 -0.0527 -0.1921 32317TIP3 H153525 0.820 3.423 3.242 -0.9692 0.0371 0.0453 32317TIP3 H253526 0.880 3.433 3.103 0.2809 1.5137 0.6667 32318TIP3 OH253527 10.523 4.420 1.551 0.3766 -0.2663 0.3778 32318TIP3 H153528 10.440 4.420 1.599 0.2060 -0.1420 0.0813 32318TIP3 H253529 10.588 4.391 1.616 0.1579 -0.0264 0.7049 32319TIP3 OH253530 0.634 1.812 1.606 -1.3226 -0.5065 0.1392 32319TIP3 H153531 0.569 1.834 1.673 -1.4814 -2.4974 0.7048 32319TIP3 H253532 0.709 1.779 1.656 -1.2147 -1.4606 -0.6284 32320TIP3 OH253533 6.503 2.986 1.415 -0.3222 -0.1499 0.4169 32320TIP3 H153534 6.581 3.040 1.425 -0.3823 0.3349 -1.3522 32320TIP3 H253535 6.530 2.899 1.444 1.1685 -0.1884 -0.9428 32321TIP3 OH253536 4.239 4.001 4.980 -0.3776 -0.0183 0.0783 32321TIP3 H153537 4.234 3.960 4.894 1.0015 -0.9080 0.3893 32321TIP3 H253538 4.233 4.095 4.963 0.6453 -0.1486 -1.0623 32322TIP3 OH253539 4.872 10.054 11.588 0.0666 -0.2534 -0.0508 32322TIP3 H153540 4.831 10.004 11.659 -1.7150 0.8733 -0.2034 32322TIP3 H253541 4.893 9.989 11.522 0.8546 -1.2025 1.0928 32323TIP3 OH253542 11.516 8.302 9.902 0.0677 0.3746 -0.1786 32323TIP3 H153543 11.605 8.274 9.923 0.4422 0.8883 -1.0013 32323TIP3 H253544 11.506 8.386 9.947 0.0476 0.3829 -0.1984 32324TIP3 OH253545 7.472 5.797 11.394 -0.1826 -0.4569 -0.3519 32324TIP3 H153546 7.546 5.852 11.369 -1.0968 1.1240 0.2826 32324TIP3 H253547 7.510 5.726 11.446 0.9599 -0.1088 -0.6984 32325TIP3 OH253548 9.006 7.969 11.771 -0.2112 -0.0188 -0.1743 32325TIP3 H153549 9.038 7.975 11.861 1.6955 0.8019 -0.8667 32325TIP3 H253550 8.955 7.888 11.770 2.2553 -1.7259 0.9307 32326TIP3 OH253551 0.154 5.843 12.417 0.2054 -0.1584 0.0267 32326TIP3 H153552 0.188 5.827 12.329 -1.0197 1.5095 -0.8187 32326TIP3 H253553 0.059 5.846 12.405 0.0429 0.4406 1.3351 32327TIP3 OH253554 2.544 5.637 2.074 0.2354 0.3648 0.2526 32327TIP3 H153555 2.503 5.620 2.159 0.1982 3.1392 0.8724 32327TIP3 H253556 2.635 5.657 2.095 0.5013 0.0086 -0.5091 32328TIP3 OH253557 4.829 11.374 11.045 -0.6251 0.3697 -0.2735 32328TIP3 H153558 4.741 11.398 11.017 -0.7458 -0.0780 -0.2845 32328TIP3 H253559 4.871 11.457 11.066 -1.1960 0.5536 0.1684 32329TIP3 OH253560 4.820 10.912 2.271 -0.0470 -0.0372 0.2620 32329TIP3 H153561 4.794 10.821 2.255 0.9031 -0.4519 0.9708 32329TIP3 H253562 4.745 10.964 2.242 -1.1048 -1.1132 0.9707 32330TIP3 OH253563 3.198 0.145 3.725 0.3887 0.6150 -0.2889 32330TIP3 H153564 3.116 0.118 3.767 0.4820 -0.5467 -0.8355 32330TIP3 H253565 3.252 0.066 3.725 1.1774 1.1465 -0.7230 32331TIP3 OH253566 10.504 4.491 11.132 -0.6881 0.0311 -1.3064 32331TIP3 H153567 10.411 4.509 11.120 -0.8035 -0.7795 -1.6342 32331TIP3 H253568 10.522 4.414 11.079 -0.7556 -2.4470 1.9181 32332TIP3 OH253569 11.609 3.357 9.613 0.5642 0.1594 -0.1832 32332TIP3 H153570 11.701 3.343 9.637 1.1056 3.3084 0.1265 32332TIP3 H253571 11.609 3.441 9.567 -2.3993 1.4196 1.7900 32333TIP3 OH253572 6.995 10.457 4.724 -0.3495 0.4794 0.4350 32333TIP3 H153573 7.003 10.546 4.757 -1.1686 0.9584 -0.6028 32333TIP3 H253574 6.908 10.453 4.685 -0.4802 -0.8986 0.7943 32334TIP3 OH253575 0.626 9.693 1.388 0.6075 -0.3628 -1.1675 32334TIP3 H153576 0.577 9.649 1.457 1.7728 -0.1626 -0.1581 32334TIP3 H253577 0.622 9.634 1.314 -1.0414 -0.3938 -1.0923 32335TIP3 OH253578 3.330 4.959 11.980 -0.1145 1.0385 -0.0965 32335TIP3 H153579 3.325 5.015 12.058 -1.3189 -2.3654 2.4988 32335TIP3 H253580 3.368 4.877 12.012 1.6923 0.2655 -3.7085 32336TIP3 OH253581 2.640 7.935 2.768 -0.1276 0.5605 0.0599 32336TIP3 H153582 2.731 7.964 2.754 1.1973 -2.1173 2.0386 32336TIP3 H253583 2.622 7.877 2.694 0.1145 0.4924 0.0501 32337TIP3 OH253584 3.662 10.715 0.914 -0.2259 0.1143 -0.2832 32337TIP3 H153585 3.655 10.634 0.864 0.9105 -0.4547 0.4321 32337TIP3 H253586 3.612 10.779 0.863 0.3963 -0.5799 -1.8372 32338TIP3 OH253587 5.276 10.004 1.135 0.4610 -0.0193 -0.2396 32338TIP3 H153588 5.244 10.084 1.178 0.2594 -0.0848 -0.2698 32338TIP3 H253589 5.230 10.002 1.052 1.0720 0.2665 -0.5935 32339TIP3 OH253590 6.989 7.168 1.548 0.6276 -0.0930 -0.3996 32339TIP3 H153591 6.910 7.132 1.589 -1.7075 1.6027 -3.0671 32339TIP3 H253592 6.957 7.240 1.494 4.0121 0.4673 -1.8882 32340TIP3 OH253593 3.175 2.226 13.024 -0.3541 0.3765 -0.4591 32340TIP3 H153594 3.091 2.193 13.057 -0.1735 0.5236 0.1517 32340TIP3 H253595 3.152 2.272 12.943 -0.8846 0.5872 -0.1921 32341TIP3 OH253596 10.068 4.681 7.550 0.3253 -0.1376 0.7517 32341TIP3 H153597 10.041 4.591 7.527 -0.6560 0.0217 1.2308 32341TIP3 H253598 10.139 4.670 7.612 1.7590 -0.5756 -0.8713 32342TIP3 OH253599 5.867 5.210 4.520 0.2537 0.2163 0.4180 32342TIP3 H153600 5.778 5.175 4.512 0.5967 -0.5487 -0.1191 32342TIP3 H253601 5.904 5.203 4.432 0.5218 1.4406 0.4162 32343TIP3 OH253602 2.764 9.919 12.800 -0.1392 0.7869 0.2965 32343TIP3 H153603 2.712 9.856 12.750 0.4495 1.2383 -0.9141 32343TIP3 H253604 2.762 10.000 12.748 0.9431 1.1132 0.7189 32344TIP3 OH253605 8.703 2.714 4.115 -0.4449 -0.4293 0.8595 32344TIP3 H153606 8.645 2.648 4.154 0.0335 0.2008 2.7104 32344TIP3 H253607 8.784 2.708 4.165 -0.5253 1.8221 1.3446 32345TIP3 OH253608 5.635 1.671 12.231 -0.0793 0.2594 0.2764 32345TIP3 H153609 5.708 1.729 12.210 0.4564 -1.0537 -1.7599 32345TIP3 H253610 5.599 1.646 12.146 -0.8819 -1.6223 1.1146 32346TIP3 OH253611 2.226 10.548 2.544 0.2315 -0.2233 0.0012 32346TIP3 H153612 2.322 10.549 2.540 0.2418 1.0455 0.2927 32346TIP3 H253613 2.200 10.495 2.469 1.1382 0.5484 -0.8887 32347TIP3 OH253614 7.902 4.689 2.372 0.2703 0.2716 0.4490 32347TIP3 H153615 7.933 4.778 2.354 2.0444 -0.4392 -0.2549 32347TIP3 H253616 7.835 4.673 2.305 0.5990 0.7478 0.0011 32348TIP3 OH253617 3.409 10.284 3.042 0.2921 -0.3662 0.1353 32348TIP3 H153618 3.336 10.230 3.010 -0.2050 0.1362 0.3919 32348TIP3 H253619 3.393 10.292 3.136 1.2946 -1.1539 0.3823 32349TIP3 OH253620 8.903 2.600 4.336 -0.3328 -0.3478 -0.0742 32349TIP3 H153621 8.846 2.545 4.390 -0.3637 1.2519 1.6123 32349TIP3 H253622 8.984 2.609 4.386 -0.2179 0.8756 -0.4297 32350TIP3 OH253623 1.545 2.801 0.228 0.3084 -0.0805 -0.5011 32350TIP3 H153624 1.552 2.887 0.270 1.1688 0.2937 -1.3770 32350TIP3 H253625 1.534 2.739 0.300 0.1770 0.7124 0.1692 32351TIP3 OH253626 4.003 7.551 1.432 0.5722 -0.2744 -0.0789 32351TIP3 H153627 4.005 7.461 1.399 0.2842 0.3069 -1.7830 32351TIP3 H253628 4.092 7.568 1.463 0.5188 -1.2735 0.6579 32352TIP3 OH253629 0.978 8.627 12.525 0.7969 -0.7132 -0.0181 32352TIP3 H153630 1.063 8.596 12.558 1.3175 0.4113 -0.2555 32352TIP3 H253631 0.916 8.559 12.552 1.4638 -0.6516 1.8466 32353TIP3 OH253632 8.786 3.385 8.555 0.2261 -0.9407 -0.4552 32353TIP3 H153633 8.709 3.428 8.519 -0.3748 -0.0343 1.7330 32353TIP3 H253634 8.844 3.373 8.480 -0.7806 1.1203 -1.6589 32354TIP3 OH253635 6.714 2.275 9.694 0.1857 -0.4662 -0.0337 32354TIP3 H153636 6.763 2.204 9.734 1.0026 -0.8454 -1.6251 32354TIP3 H253637 6.670 2.318 9.767 1.0419 -1.5421 1.1582 32355TIP3 OH253638 10.967 9.698 2.396 0.0225 0.1592 0.2974 32355TIP3 H153639 11.012 9.657 2.323 0.9294 -1.6765 1.8114 32355TIP3 H253640 11.030 9.760 2.432 0.4751 -0.6575 0.9401 32356TIP3 OH253641 10.237 5.374 11.152 0.2426 -0.4442 0.6036 32356TIP3 H153642 10.256 5.305 11.088 -0.8719 0.2740 -0.5707 32356TIP3 H253643 10.315 5.429 11.151 0.0306 -0.1331 -0.5898 32357TIP3 OH253644 3.235 9.730 10.007 0.2156 0.5831 0.4229 32357TIP3 H153645 3.303 9.715 9.941 -0.1256 -0.4772 0.3048 32357TIP3 H253646 3.157 9.688 9.971 0.1678 -0.5372 1.7568 32358TIP3 OH253647 11.682 4.841 8.332 0.4540 0.2369 0.1956 32358TIP3 H153648 11.763 4.790 8.325 0.0450 -0.5353 0.9937 32358TIP3 H253649 11.620 4.795 8.276 0.0037 -0.3251 1.1330 32359TIP3 OH253650 2.423 10.621 1.203 0.3424 -0.0332 0.2674 32359TIP3 H153651 2.406 10.691 1.266 0.0195 0.5182 -0.4179 32359TIP3 H253652 2.513 10.593 1.222 -0.1866 -0.7768 1.8246 32360TIP3 OH253653 1.017 0.443 1.617 0.5208 0.8307 0.2281 32360TIP3 H153654 0.955 0.379 1.584 1.4119 1.2644 -2.5795 32360TIP3 H253655 0.983 0.527 1.586 1.0435 1.3597 1.0581 32361TIP3 OH253656 2.655 0.133 12.318 0.2157 0.1850 -0.7390 32361TIP3 H153657 2.568 0.099 12.298 -0.9708 2.5476 -0.0373 32361TIP3 H253658 2.658 0.218 12.274 0.9502 1.5005 1.6423 32362TIP3 OH253659 11.550 11.319 4.110 0.7706 -0.1939 0.2703 32362TIP3 H153660 11.489 11.282 4.046 -0.0566 -1.2692 1.6378 32362TIP3 H253661 11.631 11.269 4.097 0.0263 -1.7227 1.2966 32363TIP3 OH253662 8.126 1.378 0.836 -0.1029 -0.2514 0.0240 32363TIP3 H153663 8.086 1.403 0.753 -1.7756 -2.1871 0.1667 32363TIP3 H253664 8.052 1.365 0.896 1.0392 0.7148 1.7447 32364TIP3 OH253665 6.402 6.565 0.786 -0.0494 -0.3171 0.0603 32364TIP3 H153666 6.444 6.637 0.739 0.5583 -1.3794 -1.0476 32364TIP3 H253667 6.472 6.523 0.834 -0.6122 0.5586 1.7317 32365TIP3 OH253668 8.027 1.066 3.898 0.0077 0.1002 -0.5357 32365TIP3 H153669 8.076 1.000 3.848 0.9637 1.4901 -1.4900 32365TIP3 H253670 7.936 1.055 3.869 0.4370 0.4158 -2.0900 32366TIP3 OH253671 1.978 2.661 4.050 -0.2103 -0.1140 0.2365 32366TIP3 H153672 2.007 2.686 3.962 0.1527 1.3143 0.7297 32366TIP3 H253673 2.000 2.737 4.105 -0.8912 -0.7729 1.4671 32367TIP3 OH253674 6.722 4.756 1.472 0.2468 -0.3918 -0.0397 32367TIP3 H153675 6.675 4.813 1.412 0.5225 -0.6458 -0.5035 32367TIP3 H253676 6.687 4.777 1.558 0.9194 1.0554 -0.0977 32368TIP3 OH253677 6.743 5.780 11.247 0.6294 0.7390 0.4164 32368TIP3 H153678 6.753 5.852 11.185 0.4440 -0.1098 -0.6386 32368TIP3 H253679 6.657 5.795 11.287 0.4367 0.9223 -0.0538 32369TIP3 OH253680 1.440 0.463 3.063 0.4113 -1.0359 0.0504 32369TIP3 H153681 1.458 0.501 2.977 -0.3334 -0.0592 0.3142 32369TIP3 H253682 1.367 0.403 3.047 -1.8212 1.3759 0.4678 32370TIP3 OH253683 4.445 8.724 11.292 0.3879 -0.3733 0.2854 32370TIP3 H153684 4.394 8.780 11.351 0.0013 0.0637 -0.4583 32370TIP3 H253685 4.450 8.773 11.210 3.1002 0.1996 0.6996 32371TIP3 OH253686 5.537 2.453 1.376 0.8832 -0.1626 -0.8231 32371TIP3 H153687 5.565 2.532 1.423 0.9082 -0.1048 -0.9361 32371TIP3 H253688 5.588 2.383 1.416 1.9249 0.0781 -1.6925 32372TIP3 OH253689 1.402 7.931 10.187 -0.2355 0.3665 0.3609 32372TIP3 H153690 1.373 7.853 10.236 0.6165 0.5429 1.1708 32372TIP3 H253691 1.339 7.939 10.116 -0.3179 -1.0925 0.2446 32373TIP3 OH253692 8.138 1.731 1.708 -0.1953 -0.0267 -0.1483 32373TIP3 H153693 8.217 1.676 1.705 -1.5326 -2.0733 0.0708 32373TIP3 H253694 8.124 1.749 1.801 -0.0140 0.3126 -0.1848 32374TIP3 OH253695 7.104 0.151 12.593 -0.0260 0.1264 -0.3283 32374TIP3 H153696 7.120 0.085 12.526 0.2105 0.8541 -1.0002 32374TIP3 H253697 7.185 0.155 12.644 -0.2492 -0.5139 0.0899 32375TIP3 OH253698 3.386 3.775 4.565 -0.2000 -0.0997 -0.3774 32375TIP3 H153699 3.313 3.723 4.598 -0.6354 -0.1015 -1.2955 32375TIP3 H253700 3.429 3.810 4.643 1.4090 -3.4704 0.4503 32376TIP3 OH253701 6.279 8.341 2.768 0.0537 -0.1832 0.7384 32376TIP3 H153702 6.325 8.395 2.833 -0.3081 -1.5313 2.1781 32376TIP3 H253703 6.187 8.347 2.793 0.0567 -1.9231 1.3656 32377TIP3 OH253704 1.370 4.680 4.105 -0.2183 -0.4410 0.4697 32377TIP3 H153705 1.328 4.597 4.129 -0.3380 -0.4579 0.2043 32377TIP3 H253706 1.455 4.655 4.070 -0.7996 -0.5662 -0.9282 32378TIP3 OH253707 11.130 2.426 10.185 0.0029 -0.2041 -0.1664 32378TIP3 H153708 11.214 2.460 10.216 0.0180 -0.3953 -0.0047 32378TIP3 H253709 11.109 2.482 10.110 1.4130 -1.6297 -1.7038 32379TIP3 OH253710 0.670 8.337 1.295 0.3092 0.3345 0.7483 32379TIP3 H153711 0.664 8.242 1.307 -0.6889 0.4163 0.9941 32379TIP3 H253712 0.752 8.350 1.246 -0.0521 -0.7357 -0.1906 32380TIP3 OH253713 10.341 0.553 9.264 -0.3780 -0.4699 0.3764 32380TIP3 H153714 10.359 0.532 9.172 0.5376 2.9549 -0.4016 32380TIP3 H253715 10.346 0.470 9.309 3.6104 -1.8589 -2.0416 32381TIP3 OH253716 0.587 7.473 4.613 -0.4859 -0.4706 0.0511 32381TIP3 H153717 0.505 7.436 4.581 -0.9070 0.7059 -0.3108 32381TIP3 H253718 0.637 7.398 4.645 -1.2537 -1.3410 -0.7187 32382TIP3 OH253719 4.869 1.874 13.127 -0.4754 0.0221 0.1270 32382TIP3 H153720 4.775 1.863 13.137 -0.2890 -0.9016 1.0162 32382TIP3 H253721 4.899 1.904 13.213 0.0970 -0.0862 -0.0299 32383TIP3 OH253722 6.730 5.580 12.359 -0.1207 -0.0378 0.3645 32383TIP3 H153723 6.693 5.563 12.273 0.7898 0.1369 -0.0773 32383TIP3 H253724 6.704 5.670 12.378 0.4264 0.2366 -0.1386 32384TIP3 OH253725 3.258 3.961 3.126 0.5793 -0.8140 0.3307 32384TIP3 H153726 3.218 4.047 3.116 -0.5832 -1.3517 0.1416 32384TIP3 H253727 3.325 3.973 3.193 1.6850 0.6258 -0.9491 32385TIP3 OH253728 7.962 10.617 3.174 -0.3882 -0.2223 0.4617 32385TIP3 H153729 7.893 10.668 3.131 -0.7295 -0.7166 0.4149 32385TIP3 H253730 7.998 10.677 3.240 0.6908 0.8222 -1.0204 32386TIP3 OH253731 8.156 1.320 3.414 0.1614 -0.0131 0.0215 32386TIP3 H153732 8.223 1.388 3.422 0.7691 -0.6335 0.3156 32386TIP3 H253733 8.099 1.333 3.489 0.8589 -0.4418 0.6388 32387TIP3 OH253734 7.579 0.462 11.838 -0.2271 0.6554 0.6556 32387TIP3 H153735 7.556 0.454 11.745 -1.3143 0.7237 0.8955 32387TIP3 H253736 7.641 0.392 11.854 0.4987 1.0690 -0.2812 32388TIP3 OH253737 7.080 5.149 1.911 -0.1643 0.7172 0.2764 32388TIP3 H153738 7.124 5.120 1.991 -0.3860 -1.7170 -0.3991 32388TIP3 H253739 7.136 5.218 1.875 2.1454 -1.0038 0.4180 32389TIP3 OH253740 2.736 1.675 2.707 -0.1910 -0.0925 -0.1946 32389TIP3 H153741 2.755 1.681 2.613 1.5049 -1.0087 0.0349 32389TIP3 H253742 2.666 1.610 2.713 -0.5054 0.1732 -0.8266 32390TIP3 OH253743 9.100 2.245 10.595 0.0102 0.1778 -0.6194 32390TIP3 H153744 9.086 2.329 10.550 1.5586 0.6773 -0.2392 32390TIP3 H253745 9.069 2.261 10.684 1.5628 0.8385 -0.1572 32391TIP3 OH253746 5.443 8.962 11.658 -0.4907 -0.4231 -0.1110 32391TIP3 H153747 5.478 8.964 11.746 2.1506 1.5488 -1.0899 32391TIP3 H253748 5.381 9.035 11.655 1.4015 1.2613 -0.5239 32392TIP3 OH253749 9.200 5.161 0.734 0.2700 0.4051 -0.8132 32392TIP3 H153750 9.167 5.248 0.757 0.7768 0.3439 0.1942 32392TIP3 H253751 9.295 5.168 0.743 0.2919 -0.3538 -0.3491 32393TIP3 OH253752 7.905 10.745 10.061 -0.2371 -0.4506 -0.1744 32393TIP3 H153753 7.862 10.701 9.988 1.5808 -1.9585 -0.4188 32393TIP3 H253754 7.946 10.822 10.021 0.6735 -1.2177 -0.7500 32394TIP3 OH253755 10.987 4.029 1.870 -0.0270 -0.4549 -0.1280 32394TIP3 H153756 11.037 3.949 1.883 -0.7614 -0.8195 0.5476 32394TIP3 H253757 11.052 4.094 1.844 0.7599 -0.9624 0.5211 32395TIP3 OH253758 6.038 0.977 13.022 0.1656 -0.6825 -0.5463 32395TIP3 H153759 6.004 0.898 12.979 -1.1644 -0.1418 -0.5362 32395TIP3 H253760 5.967 1.006 13.078 0.1767 1.1883 -1.4352 32396TIP3 OH253761 1.594 10.158 4.129 -0.1993 0.1232 -0.3488 32396TIP3 H153762 1.642 10.235 4.096 1.0967 0.0387 1.2296 32396TIP3 H253763 1.544 10.191 4.203 -1.6785 -0.0625 -1.2231 32397TIP3 OH253764 8.545 0.355 2.712 0.3262 -0.1435 0.3555 32397TIP3 H153765 8.552 0.356 2.807 -0.0649 1.6085 0.4080 32397TIP3 H253766 8.603 0.284 2.683 1.7657 0.3980 1.7996 32398TIP3 OH253767 9.255 6.141 10.815 0.0672 -0.2154 0.4363 32398TIP3 H153768 9.194 6.082 10.772 2.3397 -1.3973 -1.4085 32398TIP3 H253769 9.243 6.124 10.908 -2.0942 -0.6657 0.1138 32399TIP3 OH253770 9.293 11.276 12.482 -0.2018 -0.1780 0.1156 32399TIP3 H153771 9.303 11.262 12.387 -0.0886 0.3541 0.0463 32399TIP3 H253772 9.348 11.352 12.501 -0.6694 0.0707 0.5097 32400TIP3 OH253773 9.671 10.520 0.766 -0.5701 0.6295 -0.4243 32400TIP3 H153774 9.753 10.563 0.741 0.8157 -2.5547 -1.9040 32400TIP3 H253775 9.659 10.544 0.858 2.3728 0.7471 0.0434 32401TIP3 OH253776 0.572 10.338 12.575 -1.3264 0.6070 0.0193 32401TIP3 H153777 0.580 10.246 12.552 -5.5810 -0.0946 0.5181 32401TIP3 H253778 0.592 10.385 12.494 0.7602 -0.6766 -0.2794 32402TIP3 OH253779 5.444 4.089 13.025 0.0260 0.5662 -0.3089 32402TIP3 H153780 5.380 4.059 13.089 0.0104 0.0161 -0.5756 32402TIP3 H253781 5.520 4.114 13.077 -0.1346 0.5092 -0.0453 32403TIP3 OH253782 1.136 7.983 4.369 -0.1619 0.4565 0.5054 32403TIP3 H153783 1.141 7.928 4.290 4.2163 -1.6978 1.9781 32403TIP3 H253784 1.070 7.940 4.423 -1.3252 0.4275 -0.8644 32404TIP3 OH253785 1.410 5.497 1.554 -0.1185 0.5694 -0.2345 32404TIP3 H153786 1.503 5.480 1.568 -0.2103 -0.9433 -1.2505 32404TIP3 H253787 1.408 5.586 1.518 0.9345 0.5995 -0.2631 32405TIP3 OH253788 4.347 4.826 11.532 -0.2816 0.4806 1.0151 32405TIP3 H153789 4.293 4.903 11.518 -1.7152 -0.4847 1.0902 32405TIP3 H253790 4.319 4.764 11.466 -0.4665 -0.6492 2.1134 32406TIP3 OH253791 3.353 7.513 1.109 0.2315 0.0653 -0.0110 32406TIP3 H153792 3.390 7.476 1.029 0.8031 -0.3370 0.4261 32406TIP3 H253793 3.259 7.501 1.100 0.1213 1.7565 -1.4600 32407TIP3 OH253794 2.638 2.760 11.331 -0.3822 -0.0318 0.2553 32407TIP3 H153795 2.678 2.846 11.344 -1.7277 0.5857 0.3854 32407TIP3 H253796 2.713 2.700 11.326 0.6758 1.3603 -1.8069 32408TIP3 OH253797 8.021 1.361 0.586 -0.1968 0.6847 -0.1021 32408TIP3 H153798 7.969 1.369 0.505 0.2043 -2.7392 -0.8561 32408TIP3 H253799 8.110 1.343 0.556 0.5016 1.8441 1.1715 32409TIP3 OH253800 6.464 1.009 12.252 0.1032 -0.0907 -0.0628 32409TIP3 H153801 6.447 0.941 12.317 -0.8336 -0.4201 -0.6271 32409TIP3 H253802 6.517 1.073 12.298 1.7013 -1.5703 0.2643 32410TIP3 OH253803 6.914 9.794 3.370 -0.3261 1.0482 0.0611 32410TIP3 H153804 6.837 9.850 3.363 0.0580 1.6193 0.3499 32410TIP3 H253805 6.903 9.749 3.454 0.3312 2.1811 0.7849 32411TIP3 OH253806 3.248 4.047 4.729 -0.4366 0.1470 -0.6324 32411TIP3 H153807 3.305 4.087 4.795 -1.1806 1.7479 -0.9055 32411TIP3 H253808 3.182 3.999 4.780 1.4587 -2.3499 -0.3170 32412TIP3 OH253809 4.431 11.130 3.016 -0.0699 0.1604 0.7151 32412TIP3 H153810 4.497 11.061 3.005 -2.1222 -1.7307 -0.4930 32412TIP3 H253811 4.416 11.133 3.110 3.5399 2.5703 1.4278 32413TIP3 OH253812 5.324 9.255 2.532 0.0922 0.4988 0.7319 32413TIP3 H153813 5.391 9.213 2.477 -0.7172 -3.4084 2.3855 32413TIP3 H253814 5.241 9.228 2.492 -0.4902 0.6669 1.7994 32414TIP3 OH253815 8.048 3.793 10.373 0.4029 -0.2868 0.2768 32414TIP3 H153816 7.981 3.815 10.308 0.6994 0.5378 0.2414 32414TIP3 H253817 8.005 3.731 10.431 0.0805 -0.9024 -0.6061 32415TIP3 OH253818 10.143 5.463 8.956 -0.1509 0.4526 -0.7643 32415TIP3 H153819 10.179 5.535 8.905 1.7443 -0.3357 -0.6063 32415TIP3 H253820 10.084 5.417 8.895 -1.6018 2.2394 -0.7791 32416TIP3 OH253821 4.329 9.450 1.363 0.0796 0.3722 0.0793 32416TIP3 H153822 4.294 9.537 1.380 0.0528 0.0015 2.2687 32416TIP3 H253823 4.261 9.390 1.395 -0.4397 -0.5342 -2.4868 32417TIP3 OH253824 7.213 3.156 2.717 -0.0242 -0.0032 0.4451 32417TIP3 H153825 7.266 3.195 2.787 0.4624 -0.6146 0.4219 32417TIP3 H253826 7.135 3.211 2.713 -0.0273 0.0849 1.4285 32418TIP3 OH253827 9.174 4.965 3.596 0.0989 0.8280 0.4799 32418TIP3 H153828 9.144 5.016 3.671 -0.7726 1.3807 -0.2180 32418TIP3 H253829 9.185 5.030 3.526 0.7950 0.3130 0.1031 32419TIP3 OH253830 11.392 9.566 11.724 0.8748 -0.3333 0.5138 32419TIP3 H153831 11.369 9.563 11.631 -1.9807 -0.9962 1.1190 32419TIP3 H253832 11.402 9.659 11.743 2.1309 -0.2284 -0.5648 32420TIP3 OH253833 2.215 11.059 8.171 -0.3369 0.5110 -0.2550 32420TIP3 H153834 2.130 11.016 8.163 -0.2292 0.1033 0.5882 32420TIP3 H253835 2.200 11.148 8.140 -0.9500 0.3083 -0.5709 32421TIP3 OH253836 1.297 4.010 0.187 0.5207 0.0977 0.2190 32421TIP3 H153837 1.268 3.928 0.147 0.2473 -0.3123 1.2092 32421TIP3 H253838 1.274 4.001 0.279 2.0797 0.5605 0.6930 32422TIP3 OH253839 7.985 1.370 4.343 0.2934 -0.2321 0.5292 32422TIP3 H153840 7.993 1.364 4.247 -0.3594 -1.3325 0.5329 32422TIP3 H253841 7.914 1.434 4.357 1.3111 0.9840 0.3227 32423TIP3 OH253842 7.799 5.939 3.822 0.1146 -0.1923 0.1106 32423TIP3 H153843 7.749 6.005 3.869 -0.2860 -0.4538 0.0612 32423TIP3 H253844 7.819 5.872 3.888 -2.0918 -1.5070 -0.4392 32424TIP3 OH253845 1.087 1.239 12.987 0.0505 -0.1483 0.0815 32424TIP3 H153846 1.160 1.227 12.927 -0.2009 1.2674 -0.5693 32424TIP3 H253847 1.092 1.165 13.047 -0.3404 -2.2561 -2.3197 32425TIP3 OH253848 9.721 0.650 3.345 0.2436 -0.1890 0.2180 32425TIP3 H153849 9.776 0.728 3.332 -0.6781 0.5551 0.7013 32425TIP3 H253850 9.688 0.629 3.258 1.2156 -0.6049 -0.0700 32426TIP3 OH253851 3.320 2.383 8.965 0.7551 0.2745 -0.2761 32426TIP3 H153852 3.366 2.467 8.962 1.1681 0.0748 0.3715 32426TIP3 H253853 3.389 2.318 8.972 0.3705 0.0406 1.9528 32427TIP3 OH253854 10.390 11.510 13.121 0.3004 0.3059 -0.2300 32427TIP3 H153855 10.348 11.588 13.084 -0.8582 -0.7839 -1.2885 32427TIP3 H253856 10.325 11.474 13.181 0.6594 -0.0694 -0.0639 32428TIP3 OH253857 1.196 6.573 3.078 -0.0023 0.3725 -0.2805 32428TIP3 H153858 1.219 6.584 3.170 1.0282 1.1312 -0.6107 32428TIP3 H253859 1.153 6.655 3.054 0.9981 0.7584 -0.8202 32429TIP3 OH253860 3.732 4.492 4.450 -0.1056 0.1019 -0.1750 32429TIP3 H153861 3.789 4.415 4.452 0.2121 0.1852 -2.5054 32429TIP3 H253862 3.790 4.564 4.426 -0.2115 1.3565 2.9069 32430TIP3 OH253863 0.647 6.879 11.007 0.0892 -0.4072 0.0221 32430TIP3 H153864 0.570 6.932 11.028 -0.5489 -1.0383 -0.6605 32430TIP3 H253865 0.717 6.942 10.994 -0.4391 0.2086 0.1363 32431TIP3 OH253866 4.844 10.219 4.292 -0.8058 0.0883 0.1461 32431TIP3 H153867 4.820 10.187 4.205 -1.8735 1.5423 -0.1339 32431TIP3 H253868 4.814 10.151 4.352 -0.3441 -0.7828 -0.6011 32432TIP3 OH253869 1.415 3.236 9.243 0.8217 0.0450 0.2830 32432TIP3 H153870 1.324 3.213 9.224 0.8276 1.5257 -1.8856 32432TIP3 H253871 1.413 3.331 9.258 1.9096 -0.0363 1.0599 32433TIP3 OH253872 5.907 7.839 4.393 0.3961 -0.2756 -1.0278 32433TIP3 H153873 5.872 7.753 4.370 0.6236 -0.3939 -0.9372 32433TIP3 H253874 5.952 7.825 4.476 -0.1426 0.0802 -0.6729 32434TIP3 OH253875 9.173 1.508 2.061 -0.6606 -0.2915 -0.6849 32434TIP3 H153876 9.147 1.483 2.150 -0.1388 -1.7200 -0.8985 32434TIP3 H253877 9.267 1.525 2.067 -1.1159 2.5991 -0.3850 32435TIP3 OH253878 0.335 10.844 12.708 -0.0505 -0.0105 0.1557 32435TIP3 H153879 0.254 10.794 12.704 -1.2132 1.5791 2.1405 32435TIP3 H253880 0.404 10.778 12.701 -1.5066 -1.9164 2.3857 32436TIP3 OH253881 5.202 0.111 3.748 -0.2678 0.1778 0.0862 32436TIP3 H153882 5.167 0.142 3.831 -1.2568 -2.0738 0.5587 32436TIP3 H253883 5.244 0.028 3.769 2.0031 0.9053 -1.1906 32437TIP3 OH253884 1.223 10.781 2.946 -0.0368 0.2521 -0.5029 32437TIP3 H153885 1.304 10.754 2.990 -0.3414 -0.7223 -0.5142 32437TIP3 H253886 1.153 10.751 3.004 -0.4114 0.5620 -0.7874 32438TIP3 OH253887 9.405 11.059 12.068 -0.1948 0.3618 0.1286 32438TIP3 H153888 9.447 11.017 12.143 -1.4476 -0.0777 0.6209 32438TIP3 H253889 9.378 11.145 12.100 -2.3185 -0.4792 0.8071 32439TIP3 OH253890 7.301 2.558 4.447 -0.0913 -0.3151 -0.2166 32439TIP3 H153891 7.260 2.641 4.470 0.9465 0.3860 -0.7918 32439TIP3 H253892 7.238 2.516 4.389 -1.4381 -0.7878 1.4915 32440TIP3 OH253893 10.236 11.368 9.608 -0.1716 -0.3169 0.1822 32440TIP3 H153894 10.216 11.280 9.639 -1.0221 -0.9265 -1.8861 32440TIP3 H253895 10.261 11.355 9.516 1.2061 1.4516 0.2463 32441TIP3 OH253896 10.322 11.393 10.768 -0.6644 -1.0080 -0.3930 32441TIP3 H153897 10.253 11.450 10.802 0.7237 0.4889 0.0587 32441TIP3 H253898 10.385 11.453 10.729 -0.8642 -2.5105 -3.2465 32442TIP3 OH253899 1.440 7.527 2.360 0.1753 0.3871 -0.2799 32442TIP3 H153900 1.485 7.610 2.375 -1.3452 0.7977 2.6312 32442TIP3 H253901 1.459 7.475 2.438 1.0249 -2.0628 -1.9909 32443TIP3 OH253902 2.643 5.944 8.653 -0.3701 -0.1321 0.0385 32443TIP3 H153903 2.590 5.980 8.724 -0.7333 -0.1776 -0.2070 32443TIP3 H253904 2.709 6.011 8.636 -1.4686 0.7603 -0.8954 32444TIP3 OH253905 0.886 11.254 2.538 -0.6217 -0.1475 -0.8992 32444TIP3 H153906 0.909 11.168 2.502 -1.4334 -0.5327 -0.5221 32444TIP3 H253907 0.843 11.299 2.465 -1.8014 -0.7369 -0.5938 32445TIP3 OH253908 10.118 7.659 3.299 -0.1956 0.6541 -0.2526 32445TIP3 H153909 10.076 7.724 3.242 0.3015 1.4276 0.2425 32445TIP3 H253910 10.172 7.711 3.358 -0.8966 -0.1105 1.1104 32446TIP3 OH253911 8.822 1.402 9.768 -0.2847 -0.1103 -0.4465 32446TIP3 H153912 8.880 1.389 9.843 0.6103 -0.3437 -1.1629 32446TIP3 H253913 8.781 1.486 9.784 -1.1528 -0.7602 0.9862 32447TIP3 OH253914 4.042 0.942 0.920 0.6712 0.5419 0.0079 32447TIP3 H153915 3.955 0.979 0.906 1.2633 1.5465 -1.3037 32447TIP3 H253916 4.034 0.892 1.001 -1.4564 -0.4761 -0.7589 32448TIP3 OH253917 5.439 4.088 1.915 -0.0706 1.3191 0.0594 32448TIP3 H153918 5.441 4.078 1.820 1.6085 1.8029 0.0194 32448TIP3 H253919 5.462 4.180 1.929 2.6595 0.5868 0.9927 32449TIP3 OH253920 0.267 2.576 2.925 -0.0694 0.5747 -0.5747 32449TIP3 H153921 0.183 2.622 2.921 -0.3245 0.2735 0.7326 32449TIP3 H253922 0.243 2.484 2.927 0.3299 0.4642 -0.8191 32450TIP3 OH253923 6.348 6.106 0.332 -0.1369 0.0107 -0.1712 32450TIP3 H153924 6.397 6.173 0.285 2.3793 -0.8003 1.1026 32450TIP3 H253925 6.387 6.023 0.303 -0.3857 -0.6483 1.2828 32451TIP3 OH253926 4.289 8.106 2.743 -0.7082 -0.4722 0.3428 32451TIP3 H153927 4.232 8.118 2.818 -0.4839 -2.4186 0.8802 32451TIP3 H253928 4.238 8.051 2.683 -1.2198 1.7277 -1.3678 32452TIP3 OH253929 1.650 0.817 13.107 0.6693 -0.1258 -0.2408 32452TIP3 H153930 1.717 0.822 13.175 -0.0254 -0.5211 0.4915 32452TIP3 H253931 1.594 0.744 13.134 -0.8890 1.0826 -0.0610 32453TIP3 OH253932 2.598 2.017 1.284 0.2256 0.0912 -0.0932 32453TIP3 H153933 2.677 1.989 1.236 0.1129 -1.2622 0.4563 32453TIP3 H253934 2.528 1.963 1.247 -0.7462 2.1613 -1.4783 32454TIP3 OH253935 2.461 2.034 9.804 -0.0142 -0.6175 0.3925 32454TIP3 H153936 2.422 1.951 9.778 -0.3028 0.5296 -3.5126 32454TIP3 H253937 2.388 2.086 9.837 -0.4553 -0.8825 -0.1415 32455TIP3 OH253938 10.412 4.779 2.315 0.2883 0.1431 0.2192 32455TIP3 H153939 10.429 4.715 2.384 -1.9935 0.8845 1.5954 32455TIP3 H253940 10.324 4.756 2.283 -0.1842 1.9764 0.0861 32456TIP3 OH253941 6.930 1.568 11.072 -0.4804 0.1380 0.0419 32456TIP3 H153942 6.925 1.515 11.151 -1.2931 0.4677 0.2179 32456TIP3 H253943 6.952 1.656 11.104 0.6751 -0.0321 -0.2309 32457TIP3 OH253944 2.132 10.273 10.883 0.2880 -0.1063 0.3073 32457TIP3 H153945 2.098 10.300 10.969 -0.1367 0.4629 -0.0307 32457TIP3 H253946 2.224 10.252 10.899 0.1812 -0.1174 0.9282 32458TIP3 OH253947 1.941 2.200 10.251 0.3994 -0.0431 -0.6496 32458TIP3 H153948 1.864 2.184 10.305 0.1805 -1.8166 -1.4203 32458TIP3 H253949 1.905 2.225 10.166 0.6958 0.0412 -0.7501 32459TIP3 OH253950 6.558 1.276 2.404 0.0861 0.5572 -0.4837 32459TIP3 H153951 6.534 1.184 2.398 1.8684 0.1388 -5.0543 32459TIP3 H253952 6.475 1.322 2.416 -1.0182 -1.4961 0.1796 32460TIP3 OH253953 0.704 2.377 8.817 -0.0901 -0.0530 -0.3520 32460TIP3 H153954 0.633 2.428 8.855 0.8029 0.4698 0.6715 32460TIP3 H253955 0.663 2.326 8.747 -1.4488 0.2517 0.2015 32461TIP3 OH253956 11.168 3.366 0.083 0.0997 0.4839 0.4563 32461TIP3 H153957 11.223 3.411 0.147 2.5143 1.0934 -1.8800 32461TIP3 H253958 11.154 3.430 0.014 -1.6415 -0.4403 -0.1127 32462TIP3 OH253959 9.469 1.687 3.526 -0.0386 0.2493 0.0483 32462TIP3 H153960 9.555 1.649 3.513 -1.1029 -2.2768 -0.1345 32462TIP3 H253961 9.428 1.683 3.439 -0.6249 0.6688 0.2964 32463TIP3 OH253962 4.811 8.038 11.816 -0.1117 -0.2824 0.3241 32463TIP3 H153963 4.873 8.059 11.886 -1.3060 1.3075 0.9849 32463TIP3 H253964 4.825 8.105 11.750 1.2988 -2.0260 -1.2323 32464TIP3 OH253965 0.819 9.870 11.641 -0.4179 -0.3077 0.5014 32464TIP3 H153966 0.842 9.961 11.661 -1.4699 -0.3593 2.0807 32464TIP3 H253967 0.732 9.876 11.600 0.2686 -0.4967 -1.0825 32465TIP3 OH253968 11.476 11.706 9.160 0.7324 -0.0096 -0.6566 32465TIP3 H153969 11.421 11.628 9.157 1.0596 -0.2897 0.2575 32465TIP3 H253970 11.565 11.672 9.158 0.8708 0.3660 -0.7957 32466TIP3 OH253971 3.660 4.142 3.833 0.5690 -0.1389 -0.3924 32466TIP3 H153972 3.654 4.156 3.739 -0.0934 -1.6695 -0.6145 32466TIP3 H253973 3.614 4.059 3.848 -2.0307 1.5319 1.6732 32467TIP3 OH253974 10.850 11.377 1.960 0.8183 0.1199 0.0712 32467TIP3 H153975 10.838 11.296 1.912 0.0730 0.1823 0.1472 32467TIP3 H253976 10.778 11.433 1.932 1.7309 1.0348 -0.5357 32468TIP3 OH253977 4.584 5.153 13.155 0.5751 -0.3885 0.3415 32468TIP3 H153978 4.534 5.233 13.139 -0.1251 -1.0639 -1.1039 32468TIP3 H253979 4.527 5.099 13.210 1.9029 0.8789 3.1356 32469TIP3 OH253980 3.081 11.110 13.048 0.0165 -0.0290 0.2984 32469TIP3 H153981 3.000 11.098 13.097 -0.6854 0.0839 -0.7979 32469TIP3 H253982 3.105 11.021 13.020 -0.2445 0.0360 -0.1525 32470TIP3 OH253983 11.183 1.853 8.446 -0.0224 -0.3478 0.2104 32470TIP3 H153984 11.230 1.906 8.382 -0.7643 1.4128 1.0402 32470TIP3 H253985 11.227 1.870 8.529 0.0447 -1.4627 0.4135 32471TIP3 OH253986 8.997 11.662 1.182 0.6493 -0.2493 0.1881 32471TIP3 H153987 8.944 11.724 1.232 1.2859 -0.8402 1.6545 32471TIP3 H253988 9.060 11.628 1.246 -0.7202 -3.6766 -0.0631 32472TIP3 OH253989 10.529 9.621 2.741 0.3215 0.1213 -0.4118 32472TIP3 H153990 10.620 9.650 2.743 0.0627 1.2202 -2.3323 32472TIP3 H253991 10.526 9.555 2.671 -0.2753 -0.1907 -0.1009 32473TIP3 OH253992 1.382 10.775 9.275 0.1262 0.4231 0.2326 32473TIP3 H153993 1.383 10.725 9.357 -0.0358 1.6070 0.9847 32473TIP3 H253994 1.312 10.840 9.288 -0.3750 0.1880 -1.1252 32474TIP3 OH253995 3.386 5.349 12.395 -0.5094 -0.1907 -0.6000 32474TIP3 H153996 3.334 5.411 12.345 0.0056 0.9313 0.2121 32474TIP3 H253997 3.460 5.400 12.427 -0.3773 -1.0801 0.5828 32475TIP3 OH253998 1.297 3.843 9.648 0.3366 0.0504 0.1719 32475TIP3 H153999 1.299 3.783 9.723 1.6490 -0.9772 -0.6331 32475TIP3 H254000 1.283 3.929 9.686 -1.1506 -0.6958 1.4032 32476TIP3 OH254001 3.947 10.305 9.971 0.2541 0.1296 -0.1745 32476TIP3 H154002 3.969 10.392 10.005 -1.7095 0.5149 0.2651 32476TIP3 H254003 3.953 10.314 9.876 -0.3977 0.9228 -0.1585 32477TIP3 OH254004 1.146 9.172 1.501 -0.6203 0.4254 0.3592 32477TIP3 H154005 1.113 9.112 1.568 0.6362 -0.3660 0.3002 32477TIP3 H254006 1.236 9.191 1.528 0.1777 -0.4878 -1.4498 32478TIP3 OH254007 1.935 9.855 9.129 -0.3466 0.4323 -0.7452 32478TIP3 H154008 1.999 9.924 9.148 -0.1570 0.4350 -1.3643 32478TIP3 H254009 1.873 9.859 9.202 1.1730 -0.5536 0.6617 32479TIP3 OH254010 10.887 3.203 3.832 0.4257 -0.2911 0.0561 32479TIP3 H154011 10.859 3.183 3.921 -0.8972 -0.4504 -0.3627 32479TIP3 H254012 10.813 3.251 3.794 2.0507 2.2379 -0.1380 32480TIP3 OH254013 4.516 1.676 11.780 -0.0456 -0.0829 0.0958 32480TIP3 H154014 4.465 1.600 11.809 -0.0315 -0.0667 0.1612 32480TIP3 H254015 4.603 1.640 11.760 -0.4778 -0.3815 -1.3834 32481TIP3 OH254016 10.553 0.088 0.289 -1.0114 0.2726 0.4509 32481TIP3 H154017 10.639 0.130 0.296 -0.6395 -0.4081 0.1272 32481TIP3 H254018 10.566 0.001 0.327 -1.1151 -0.4506 -1.1019 32482TIP3 OH254019 7.539 3.233 9.543 1.0027 0.4255 0.1510 32482TIP3 H154020 7.555 3.264 9.454 -0.5580 -1.4441 -0.8384 32482TIP3 H254021 7.471 3.167 9.534 1.3385 -0.3646 2.6598 32483TIP3 OH254022 8.667 1.629 3.951 0.6573 0.3723 -0.0486 32483TIP3 H154023 8.683 1.600 4.041 -0.4271 1.2998 0.4596 32483TIP3 H254024 8.737 1.693 3.934 0.9405 0.1010 0.0800 32484TIP3 OH254025 4.959 5.971 1.324 0.4800 -0.0739 0.1121 32484TIP3 H154026 4.924 5.891 1.364 -0.4458 -0.0288 -0.5797 32484TIP3 H254027 4.998 5.942 1.242 0.1544 0.1789 -0.1339 32485TIP3 OH254028 5.951 1.155 0.789 -0.0108 0.4477 0.2011 32485TIP3 H154029 5.924 1.228 0.733 0.7031 0.7509 0.2370 32485TIP3 H254030 5.887 1.153 0.860 -0.4610 0.5681 -0.1981 32486TIP3 OH254031 8.567 1.066 10.295 -0.7437 0.5725 -0.3265 32486TIP3 H154032 8.544 1.146 10.343 -1.6345 -0.7664 1.5975 32486TIP3 H254033 8.497 1.056 10.231 -0.8527 1.1112 -0.3023 32487TIP3 OH254034 0.690 8.341 3.485 -0.2126 -0.4546 -0.0594 32487TIP3 H154035 0.688 8.278 3.413 0.8969 0.1027 -0.5992 32487TIP3 H254036 0.605 8.332 3.528 0.1598 -2.7995 0.3007 32488TIP3 OH254037 6.452 6.983 9.965 -0.0179 0.1246 -0.3493 32488TIP3 H154038 6.370 7.016 10.002 -0.4360 -0.7022 -0.5006 32488TIP3 H254039 6.514 7.054 9.976 -0.8632 0.9258 -0.5965 32489TIP3 OH254040 11.291 8.931 12.928 -0.0429 -0.1973 0.1744 32489TIP3 H154041 11.381 8.900 12.919 0.0939 0.3154 -0.2602 32489TIP3 H254042 11.272 8.919 13.021 1.1000 1.3251 0.6423 32490TIP3 OH254043 10.097 0.928 1.036 0.1007 0.0676 -0.1466 32490TIP3 H154044 10.191 0.935 1.021 0.8723 -1.4525 3.0160 32490TIP3 H254045 10.079 0.834 1.036 -1.5721 0.3385 -1.2147 32491TIP3 OH254046 10.475 11.232 11.631 -0.2099 0.2803 1.0129 32491TIP3 H154047 10.422 11.275 11.564 0.3747 0.2474 0.5186 32491TIP3 H254048 10.437 11.260 11.714 1.0720 2.9936 0.7702 32492TIP3 OH254049 2.484 3.802 0.790 -0.1040 0.2338 -0.5600 32492TIP3 H154050 2.524 3.800 0.877 -0.7586 2.6295 -0.1344 32492TIP3 H254051 2.394 3.774 0.804 -0.6782 2.1977 -0.1291 32493TIP3 OH254052 3.754 2.374 3.634 -0.5466 -0.5105 -0.4134 32493TIP3 H154053 3.756 2.385 3.729 -0.7430 -1.1250 -0.3312 32493TIP3 H254054 3.728 2.459 3.600 1.7405 0.3949 -0.0614 32494TIP3 OH254055 5.913 2.227 0.268 -0.3974 0.0882 -0.3830 32494TIP3 H154056 5.936 2.315 0.298 -1.3574 0.2540 -0.1016 32494TIP3 H254057 5.963 2.169 0.325 -0.0156 0.4472 -0.3462 32495TIP3 OH254058 5.402 3.810 2.307 -0.1306 -0.3119 0.3107 32495TIP3 H154059 5.311 3.819 2.336 -1.1321 0.5662 -2.7657 32495TIP3 H254060 5.405 3.725 2.264 0.3588 -0.0776 -0.1252 32496TIP3 OH254061 2.154 3.729 10.743 -0.0776 -0.3051 -0.6544 32496TIP3 H154062 2.237 3.770 10.766 -0.6343 0.2649 0.4302 32496TIP3 H254063 2.171 3.685 10.660 1.0483 0.5706 -0.9082 32497TIP3 OH254064 3.141 0.785 0.691 -0.2449 -0.0231 0.0002 32497TIP3 H154065 3.186 0.768 0.774 -0.2283 0.7473 0.1529 32497TIP3 H254066 3.064 0.728 0.694 -1.1489 1.2033 1.3011 32498TIP3 OH254067 5.700 9.718 3.777 -0.3509 -0.6443 0.0057 32498TIP3 H154068 5.741 9.778 3.715 2.2486 -3.3608 -1.2213 32498TIP3 H254069 5.686 9.638 3.727 -2.0695 -1.6541 1.9384 32499TIP3 OH254070 1.154 2.837 0.242 -0.2184 0.3246 -0.0230 32499TIP3 H154071 1.197 2.767 0.291 2.1257 0.6765 -1.3930 32499TIP3 H254072 1.061 2.821 0.253 0.1272 -3.9303 -1.3851 32500TIP3 OH254073 11.487 9.455 1.530 -0.1589 0.6627 -0.2606 32500TIP3 H154074 11.523 9.526 1.477 -0.0713 -0.7759 -2.2573 32500TIP3 H254075 11.520 9.375 1.489 -1.5414 -0.5876 0.9115 32501TIP3 OH254076 10.230 4.994 8.693 0.5816 -0.3649 0.2281 32501TIP3 H154077 10.203 4.904 8.711 -1.6809 -0.0220 -1.0861 32501TIP3 H254078 10.178 5.047 8.753 -0.2941 0.2132 -0.9984 32502TIP3 OH254079 1.553 9.579 8.695 -0.6933 -0.3815 0.1012 32502TIP3 H154080 1.511 9.596 8.780 0.6838 1.3663 0.5064 32502TIP3 H254081 1.614 9.507 8.712 -0.6157 -0.2138 0.5600 32503TIP3 OH254082 7.791 9.419 11.830 0.0514 -0.5800 0.4143 32503TIP3 H154083 7.808 9.462 11.746 -0.5880 0.5581 0.8383 32503TIP3 H254084 7.863 9.449 11.886 -0.1534 -0.4066 0.5871 32504TIP3 OH254085 5.837 0.742 3.889 0.0920 -0.3512 -0.6475 32504TIP3 H154086 5.893 0.729 3.966 -0.3722 0.0513 -0.2384 32504TIP3 H254087 5.806 0.654 3.868 -0.8972 -0.3033 0.4882 32505TIP3 OH254088 4.964 2.102 1.638 -0.9146 0.2850 0.0483 32505TIP3 H154089 4.980 2.060 1.553 -0.5243 0.8113 -0.1465 32505TIP3 H254090 4.997 2.191 1.627 -2.3622 0.8747 0.2262 32506TIP3 OH254091 5.650 8.562 10.937 0.0825 0.6642 0.8054 32506TIP3 H154092 5.610 8.576 10.852 1.5146 2.2529 0.3543 32506TIP3 H254093 5.577 8.539 10.995 -1.3350 2.4627 -0.1962 32507TIP3 OH254094 4.734 8.538 1.444 -0.2621 0.0730 0.0331 32507TIP3 H154095 4.640 8.520 1.456 -0.0181 -1.0350 0.4167 32507TIP3 H254096 4.774 8.451 1.440 1.1778 0.4869 3.1175 32508TIP3 OH254097 1.311 2.167 2.746 0.2853 0.1502 -0.2200 32508TIP3 H154098 1.286 2.168 2.838 -0.6579 -0.4456 -0.4509 32508TIP3 H254099 1.403 2.141 2.745 0.2064 -0.1605 0.5388 32509TIP3 OH254100 9.857 4.743 11.394 -0.2263 -0.2082 -0.5150 32509TIP3 H154101 9.891 4.673 11.450 -2.1078 -1.0299 -0.3388 32509TIP3 H254102 9.814 4.803 11.455 1.7083 1.3816 -0.6141 32510TIP3 OH254103 4.883 5.887 11.478 -0.2115 0.1594 -0.2397 32510TIP3 H154104 4.876 5.924 11.390 -1.3061 -0.0543 -0.2622 32510TIP3 H254105 4.818 5.936 11.529 0.8816 0.7500 0.6293 32511TIP3 OH254106 8.292 7.282 2.221 0.1158 0.3305 0.5026 32511TIP3 H154107 8.270 7.320 2.136 -0.4698 2.0539 1.3768 32511TIP3 H254108 8.384 7.305 2.235 0.1472 0.2408 0.4492 32512TIP3 OH254109 11.377 2.946 0.646 -0.3633 -0.4171 -0.0143 32512TIP3 H154110 11.410 2.862 0.614 -0.0524 0.2828 -1.6362 32512TIP3 H254111 11.455 3.002 0.651 -1.0898 1.2663 -3.9238 32513TIP3 OH254112 6.833 7.574 0.827 0.2297 0.6558 -0.1432 32513TIP3 H154113 6.860 7.657 0.790 1.8697 0.1473 -0.1432 32513TIP3 H254114 6.763 7.544 0.769 3.2460 -0.5307 -3.5509 32514TIP3 OH254115 1.790 11.352 11.857 0.4157 0.0876 0.8773 32514TIP3 H154116 1.789 11.261 11.826 -1.9583 0.9550 -2.1483 32514TIP3 H254117 1.871 11.388 11.821 -0.1805 -0.0973 -0.7797 32515TIP3 OH254118 10.874 6.900 9.892 0.4684 1.0050 -0.3171 32515TIP3 H154119 10.905 6.847 9.818 0.0745 1.5904 -0.9251 32515TIP3 H254120 10.940 6.887 9.960 -0.3946 -1.4730 0.1440 32516TIP3 OH254121 2.553 10.546 9.459 -0.7011 -0.2436 0.2826 32516TIP3 H154122 2.506 10.471 9.425 -0.0985 -1.3392 1.7747 32516TIP3 H254123 2.590 10.516 9.542 -0.9765 1.8900 1.2410 32517TIP3 OH254124 9.091 11.714 9.217 -0.3444 0.0007 -0.3198 32517TIP3 H154125 9.009 11.712 9.265 -2.0001 0.0908 -2.9734 32517TIP3 H254126 9.108 11.807 9.202 -0.2232 -0.0573 -0.5497 32518TIP3 OH254127 7.200 1.510 8.309 -0.0641 -0.0153 0.0220 32518TIP3 H154128 7.196 1.580 8.373 -0.3682 -0.2331 0.2428 32518TIP3 H254129 7.292 1.485 8.305 0.3218 1.4472 -1.2016 32519TIP3 OH254130 8.142 1.296 1.241 -0.8977 0.0439 0.2519 32519TIP3 H154131 8.121 1.382 1.204 -2.5233 -1.2512 -2.1244 32519TIP3 H254132 8.116 1.302 1.333 -0.6437 2.1680 0.2313 32520TIP3 OH254133 9.722 2.098 0.382 -0.7485 -0.0401 0.6568 32520TIP3 H154134 9.677 2.063 0.305 -0.2200 0.1493 0.2528 32520TIP3 H254135 9.657 2.095 0.452 -1.0473 -0.8038 0.3559 32521TIP3 OH254136 2.219 5.222 3.912 0.0943 0.6251 0.5817 32521TIP3 H154137 2.238 5.180 3.828 1.6508 1.6457 0.3863 32521TIP3 H254138 2.125 5.239 3.908 -0.3529 -1.6188 0.1552 32522TIP3 OH254139 2.270 1.702 10.666 -0.2353 0.0765 0.1720 32522TIP3 H154140 2.361 1.728 10.651 -0.0801 -1.3439 -1.6145 32522TIP3 H254141 2.275 1.640 10.739 0.3928 -0.8730 -0.6638 32523TIP3 OH254142 0.181 2.648 1.430 0.8130 0.2580 -0.9879 32523TIP3 H154143 0.210 2.736 1.453 1.8798 -0.5150 0.7916 32523TIP3 H254144 0.102 2.634 1.482 1.6560 -0.4718 0.1248 32524TIP3 OH254145 6.154 1.461 12.224 -0.2991 0.3009 0.2352 32524TIP3 H154146 6.138 1.441 12.132 -1.4883 -0.7574 0.6503 32524TIP3 H254147 6.183 1.553 12.223 -0.0953 0.2511 -1.1978 32525TIP3 OH254148 1.474 5.429 8.942 -0.4244 -0.6505 -0.2366 32525TIP3 H154149 1.505 5.514 8.911 -1.2173 0.0508 0.8101 32525TIP3 H254150 1.415 5.398 8.874 -0.8426 0.0723 -0.2040 32526TIP3 OH254151 11.543 4.215 1.932 -0.0684 0.2867 -0.1605 32526TIP3 H154152 11.470 4.269 1.960 -1.0293 -0.4899 -1.0800 32526TIP3 H254153 11.529 4.130 1.974 0.3643 0.1668 -0.2462 32527TIP3 OH254154 5.775 8.602 11.343 0.3447 -0.3477 -0.5002 32527TIP3 H154155 5.825 8.536 11.295 3.9229 0.2442 1.9732 32527TIP3 H254156 5.820 8.685 11.324 -2.2986 1.0177 -1.2868 32528TIP3 OH254157 9.344 8.379 1.368 0.3352 -0.2548 -0.6877 32528TIP3 H154158 9.273 8.367 1.432 0.6546 3.0982 0.5446 32528TIP3 H254159 9.422 8.346 1.413 0.1140 -0.4466 -0.4412 32529TIP3 OH254160 2.259 5.337 9.914 0.2359 -0.1647 0.2102 32529TIP3 H154161 2.264 5.250 9.954 0.1201 1.0772 3.2090 32529TIP3 H254162 2.342 5.378 9.936 -1.2326 1.8371 2.5455 32530TIP3 OH254163 6.503 4.168 9.930 -0.1710 -0.3231 0.0251 32530TIP3 H154164 6.482 4.108 9.858 -0.5450 -0.9997 0.6707 32530TIP3 H254165 6.496 4.255 9.892 0.3099 -0.6880 -0.9242 32531TIP3 OH254166 8.748 4.729 9.271 0.3166 0.0796 -0.6414 32531TIP3 H154167 8.766 4.804 9.214 1.3192 0.4934 0.1851 32531TIP3 H254168 8.774 4.759 9.358 -0.4271 -0.8206 -0.0984 32532TIP3 OH254169 8.003 6.748 9.186 0.7996 -0.1458 0.2733 32532TIP3 H154170 8.065 6.723 9.117 1.4204 0.6448 0.5381 32532TIP3 H254171 8.046 6.722 9.267 1.2577 1.3085 0.5270 32533TIP3 OH254172 8.375 6.359 11.630 0.1786 0.1509 -0.2524 32533TIP3 H154173 8.407 6.354 11.720 2.4259 0.0305 -0.9970 32533TIP3 H254174 8.353 6.269 11.606 1.5492 -0.1352 -0.4721 32534TIP3 OH254175 8.584 6.876 9.394 0.0033 -0.5245 -0.0972 32534TIP3 H154176 8.679 6.888 9.400 -0.2140 1.4712 0.0817 32534TIP3 H254177 8.558 6.840 9.479 0.5821 -1.1307 -0.1670 32535TIP3 OH254178 4.045 3.580 12.344 -0.2768 0.0310 0.9172 32535TIP3 H154179 4.079 3.668 12.355 -1.4900 0.5792 0.4548 32535TIP3 H254180 4.073 3.555 12.255 -0.1925 0.0654 0.9341 32536TIP3 OH254181 6.938 9.602 10.920 0.7745 0.5312 -0.4720 32536TIP3 H154182 6.935 9.657 10.842 -0.2028 0.3738 -0.5660 32536TIP3 H254183 7.027 9.567 10.922 1.0908 1.2760 -0.9908 32537TIP3 OH254184 4.230 0.155 2.448 0.0118 -0.3958 0.1479 32537TIP3 H154185 4.255 0.103 2.525 -0.1164 -2.0589 -0.8782 32537TIP3 H254186 4.139 0.180 2.465 -0.0410 -0.8234 0.5245 32538TIP3 OH254187 8.564 0.569 11.231 0.4969 0.1712 -0.1266 32538TIP3 H154188 8.579 0.538 11.142 1.4422 -0.3083 0.1837 32538TIP3 H254189 8.509 0.501 11.271 -0.4976 0.7172 -0.5286 32539TIP3 OH254190 3.027 1.779 0.430 0.1598 0.0876 0.2804 32539TIP3 H154191 2.983 1.863 0.420 0.2513 0.2518 1.1908 32539TIP3 H254192 3.110 1.790 0.384 0.5332 0.7872 1.0807 32540TIP3 OH254193 5.690 3.104 12.318 -0.7255 -0.8164 -0.0290 32540TIP3 H154194 5.683 3.032 12.381 -1.5485 -1.7645 -1.1484 32540TIP3 H254195 5.746 3.169 12.361 -2.5479 -0.6938 2.3533 32541TIP3 OH254196 9.572 7.126 11.021 0.0880 -0.3425 -0.0613 32541TIP3 H154197 9.620 7.082 11.091 -1.9069 1.3348 2.6001 32541TIP3 H254198 9.525 7.056 10.976 2.5956 -1.6491 -0.8445 32542TIP3 OH254199 8.096 -0.016 1.078 0.1248 -0.4085 0.4532 32542TIP3 H154200 8.112 0.071 1.115 -0.2050 -0.6200 1.1027 32542TIP3 H254201 8.107 -0.003 0.983 -0.8089 0.5444 0.4507 32543TIP3 OH254202 9.647 3.680 2.844 0.0935 -0.2553 -0.4976 32543TIP3 H154203 9.659 3.632 2.761 0.5993 1.6681 -1.5946 32543TIP3 H254204 9.718 3.744 2.846 0.5752 -0.7867 1.8682 32544TIP3 OH254205 9.827 2.272 12.564 -0.1774 -0.5051 0.2062 32544TIP3 H154206 9.759 2.301 12.503 -0.2093 -2.1156 -0.5741 32544TIP3 H254207 9.909 2.278 12.515 -0.0042 -0.3633 0.5084 32545TIP3 OH254208 5.378 0.661 8.514 -0.3286 0.5320 -0.1070 32545TIP3 H154209 5.298 0.692 8.556 -0.6720 -0.1751 -0.2390 32545TIP3 H254210 5.351 0.635 8.426 0.2337 1.2132 -0.4921 32546TIP3 OH254211 0.108 11.426 0.216 0.4478 0.1072 -0.0993 32546TIP3 H154212 0.044 11.440 0.287 0.4290 1.9506 -0.4524 32546TIP3 H254213 0.188 11.400 0.262 -0.6153 -2.8868 0.3271 32547TIP3 OH254214 7.106 1.654 10.602 0.3245 0.1019 -0.2076 32547TIP3 H154215 7.012 1.638 10.611 -0.0563 2.0893 -0.1303 32547TIP3 H254216 7.147 1.574 10.635 -1.3250 -0.0017 1.8668 32548TIP3 OH254217 7.486 0.742 10.735 -0.9598 0.1810 -0.6955 32548TIP3 H154218 7.480 0.647 10.720 1.4949 0.0116 -1.0084 32548TIP3 H254219 7.466 0.781 10.649 -1.9051 -0.0369 -0.5839 32549TIP3 OH254220 9.492 6.470 2.137 -0.3448 -0.0018 0.4499 32549TIP3 H154221 9.561 6.411 2.166 0.0295 -0.6852 -1.6812 32549TIP3 H254222 9.531 6.557 2.141 -0.2626 -0.0731 1.7403 32550TIP3 OH254223 11.182 1.109 0.453 0.3925 0.1693 0.1170 32550TIP3 H154224 11.119 1.041 0.476 -0.0135 0.3247 -0.5037 32550TIP3 H254225 11.165 1.127 0.360 0.7705 0.8275 0.1706 32551TIP3 OH254226 0.868 3.953 0.425 -0.0972 -0.6471 -0.6408 32551TIP3 H154227 0.946 4.004 0.445 0.4253 -2.0038 1.0729 32551TIP3 H254228 0.892 3.903 0.347 1.6506 -2.5932 0.9767 32552TIP3 OH254229 9.404 1.098 3.201 -0.4297 -0.4064 -0.3475 32552TIP3 H154230 9.498 1.114 3.208 -0.3129 0.2334 -2.6184 32552TIP3 H254231 9.365 1.145 3.274 0.7214 2.6885 -1.5917 32553TIP3 OH254232 10.568 5.224 12.847 0.3944 -0.1124 -0.0225 32553TIP3 H154233 10.647 5.272 12.821 -0.3940 2.4376 1.8803 32553TIP3 H254234 10.600 5.143 12.885 2.1662 1.0649 1.1073 32554TIP3 OH254235 1.767 6.252 12.483 0.2431 0.4447 -0.3802 32554TIP3 H154236 1.678 6.259 12.450 0.2544 0.6229 -0.3724 32554TIP3 H254237 1.760 6.276 12.575 0.0904 -0.7200 -0.0672 32555TIP3 OH254238 1.560 9.149 0.029 0.1944 0.5849 -0.3289 32555TIP3 H154239 1.628 9.104 0.079 -0.9852 0.0469 0.8300 32555TIP3 H254240 1.540 9.228 0.080 -0.6528 0.2957 -0.1991 32556TIP3 OH254241 7.163 5.586 10.186 0.1527 -0.9618 0.1445 32556TIP3 H154242 7.211 5.509 10.215 -1.1150 -1.9691 -0.3409 32556TIP3 H254243 7.115 5.614 10.264 0.2992 -0.9053 0.2151 32557TIP3 OH254244 6.708 3.441 10.692 0.2574 0.4754 -0.1843 32557TIP3 H154245 6.770 3.379 10.731 -0.1395 0.1307 -0.0963 32557TIP3 H254246 6.641 3.386 10.652 0.1035 0.8443 -0.4384 32558TIP3 OH254247 10.172 6.593 12.935 -0.0919 0.7748 0.1528 32558TIP3 H154248 10.130 6.513 12.905 0.1425 0.4779 0.6013 32558TIP3 H254249 10.104 6.639 12.985 -1.0334 2.1045 -2.1845 32559TIP3 OH254250 6.012 7.860 3.068 0.5981 -0.1392 -0.2811 32559TIP3 H154251 6.057 7.847 2.984 -0.4026 -3.4034 -0.4346 32559TIP3 H254252 5.922 7.880 3.044 0.4512 -0.4564 0.0004 32560TIP3 OH254253 5.189 0.607 0.387 -0.1775 -0.1247 -0.2027 32560TIP3 H154254 5.173 0.530 0.442 0.4098 0.8208 1.3924 32560TIP3 H254255 5.183 0.681 0.448 -0.3418 1.0589 -1.6079 32561TIP3 OH254256 7.834 5.413 4.566 0.0960 -0.2427 -0.1450 32561TIP3 H154257 7.894 5.339 4.564 0.5731 0.1519 -0.8382 32561TIP3 H254258 7.891 5.490 4.561 -0.0979 0.3676 4.0380 32562TIP3 OH254259 8.698 6.016 1.678 0.1183 -0.5567 0.3757 32562TIP3 H154260 8.773 6.068 1.648 -0.1010 -1.4092 -1.8080 32562TIP3 H254261 8.633 6.081 1.703 1.1139 0.1972 1.1262 32563TIP3 OH254262 3.539 5.517 11.117 -0.3348 -0.1703 -0.5019 32563TIP3 H154263 3.571 5.461 11.046 0.4161 -0.3626 -0.0227 32563TIP3 H254264 3.614 5.571 11.141 -0.0015 -1.3344 1.3391 32564TIP3 OH254265 8.064 2.930 2.785 0.0483 -0.1050 -0.1441 32564TIP3 H154266 8.086 2.893 2.700 -0.7175 0.8604 -0.7825 32564TIP3 H254267 7.984 2.980 2.770 -1.6598 -2.0746 1.7091 32565TIP3 OH254268 2.514 9.804 3.381 -0.2492 0.1721 0.3424 32565TIP3 H154269 2.591 9.750 3.362 -0.2501 0.5835 -0.9114 32565TIP3 H254270 2.522 9.878 3.321 -1.1828 0.6556 0.8031 32566TIP3 OH254271 0.461 11.458 2.536 0.0895 -0.0322 0.2436 32566TIP3 H154272 0.486 11.373 2.572 -1.9912 -0.9701 -0.3697 32566TIP3 H254273 0.486 11.454 2.444 -1.5350 -0.6770 -0.1902 32567TIP3 OH254274 3.294 8.770 12.989 -0.5665 -0.6121 0.7685 32567TIP3 H154275 3.259 8.859 12.997 1.7969 0.3564 1.2386 32567TIP3 H254276 3.272 8.727 13.071 -0.4225 0.0664 1.1679 32568TIP3 OH254277 1.690 11.375 9.659 -0.2825 -0.4236 0.1406 32568TIP3 H154278 1.659 11.325 9.584 3.7003 -1.4577 -1.0592 32568TIP3 H254279 1.711 11.461 9.624 2.1041 -1.0709 -0.2300 32569TIP3 OH254280 5.114 7.698 0.243 0.0674 0.4073 -0.4559 32569TIP3 H154281 5.204 7.710 0.275 1.2091 -1.4698 -2.6511 32569TIP3 H254282 5.099 7.774 0.187 -0.0600 1.1444 0.5470 32570TIP3 OH254283 5.366 1.168 10.405 0.0108 -0.3413 0.1365 32570TIP3 H154284 5.370 1.221 10.325 -0.4398 -0.5316 -0.0134 32570TIP3 H254285 5.384 1.230 10.476 3.6560 -0.7196 -0.2823 32571TIP3 OH254286 3.513 2.689 13.118 -0.5354 0.2254 0.0960 32571TIP3 H154287 3.484 2.613 13.069 3.3864 -1.0579 -0.5410 32571TIP3 H254288 3.557 2.653 13.195 2.0857 1.7195 -0.5966 32572TIP3 OH254289 7.721 0.965 4.183 0.1678 -0.0190 -0.0550 32572TIP3 H154290 7.809 0.935 4.162 0.8970 2.1667 -0.3909 32572TIP3 H254291 7.713 1.050 4.139 -1.7395 0.3143 0.8105 32573TIP3 OH254292 3.505 2.247 12.004 -0.6051 0.1318 0.3794 32573TIP3 H154293 3.479 2.155 11.996 -0.0722 0.0945 -1.6514 32573TIP3 H254294 3.533 2.271 11.915 -0.1058 2.0692 1.0168 32574TIP3 OH254295 6.529 9.283 5.411 -0.0321 0.0277 -0.2392 32574TIP3 H154296 6.510 9.205 5.359 0.6507 0.4665 -1.1743 32574TIP3 H254297 6.608 9.261 5.459 -1.1970 -0.7331 1.4028 32575TIP3 OH254298 10.813 3.498 1.524 -0.5364 0.3535 0.2303 32575TIP3 H154299 10.729 3.510 1.479 -0.5177 0.3872 0.2043 32575TIP3 H254300 10.845 3.413 1.493 -0.2504 0.6343 -0.2542 32576TIP3 OH254301 0.987 0.336 2.043 0.0512 -0.3060 0.1140 32576TIP3 H154302 0.949 0.402 1.985 0.5152 -0.3827 -0.2923 32576TIP3 H254303 1.023 0.386 2.116 0.3983 -0.1025 -0.1897 32577TIP3 OH254304 5.985 0.441 9.881 0.6450 0.1621 0.0826 32577TIP3 H154305 5.978 0.413 9.790 0.6364 -0.8220 0.3790 32577TIP3 H254306 5.945 0.529 9.882 -1.1406 -0.5914 -0.4956 32578TIP3 OH254307 4.526 2.118 12.082 -0.3349 -0.3448 0.1462 32578TIP3 H154308 4.504 2.025 12.088 0.4074 -0.4775 0.9944 32578TIP3 H254309 4.621 2.121 12.091 -0.3260 0.4732 -0.1886 32579TIP3 OH254310 10.205 9.135 3.349 0.1725 0.4408 -0.8468 32579TIP3 H154311 10.149 9.149 3.272 0.0491 0.3183 -0.7800 32579TIP3 H254312 10.293 9.156 3.319 0.0023 1.3375 -0.7637 32580TIP3 OH254313 6.534 4.605 2.579 -0.1909 0.1501 0.0758 32580TIP3 H154314 6.501 4.652 2.655 2.9623 0.3223 1.5097 32580TIP3 H254315 6.550 4.516 2.610 0.6942 0.0948 -0.4951 32581TIP3 OH254316 5.599 3.890 1.975 -0.2054 0.2913 -0.0562 32581TIP3 H154317 5.522 3.935 1.939 -0.9281 1.1436 2.3433 32581TIP3 H254318 5.575 3.798 1.975 -1.7244 0.6254 1.5821 32582TIP3 OH254319 7.417 1.642 1.324 0.1141 0.1536 0.7270 32582TIP3 H154320 7.403 1.732 1.296 2.3299 0.3484 0.0964 32582TIP3 H254321 7.470 1.649 1.403 2.6837 -0.5784 -0.8274 32583TIP3 OH254322 6.597 6.884 12.536 -0.0024 -0.0004 0.7106 32583TIP3 H154323 6.664 6.951 12.550 -0.6018 0.8716 -0.3747 32583TIP3 H254324 6.520 6.916 12.583 -0.2199 -0.0234 0.3796 32584TIP3 OH254325 2.605 5.744 0.832 -1.0231 -0.4796 0.3784 32584TIP3 H154326 2.688 5.697 0.836 -0.2856 0.8343 1.2830 32584TIP3 H254327 2.619 5.821 0.887 -2.2613 0.6554 -0.8259 32585TIP3 OH254328 4.331 8.256 12.772 0.5385 0.1178 -0.1858 32585TIP3 H154329 4.288 8.251 12.857 -0.1264 0.5001 -0.4974 32585TIP3 H254330 4.276 8.315 12.720 -0.0936 -1.5399 -1.4895 32586TIP3 OH254331 8.508 11.150 0.048 -0.0934 -0.1626 0.0049 32586TIP3 H154332 8.513 11.133 -0.046 -0.9391 0.6356 -0.1917 32586TIP3 H254333 8.518 11.063 0.088 -1.3192 -0.7365 -0.8788 32587TIP3 OH254334 9.081 3.830 8.627 0.1049 0.4575 0.6907 32587TIP3 H154335 9.027 3.772 8.681 -0.3739 -0.2274 -0.5040 32587TIP3 H254336 9.128 3.884 8.691 0.4023 -1.0832 1.8504 32588TIP3 OH254337 11.685 8.459 8.747 0.0890 -0.2693 0.1759 32588TIP3 H154338 11.767 8.504 8.765 0.2554 0.2328 -1.6496 32588TIP3 H254339 11.711 8.376 8.708 -0.2793 -0.5702 0.5537 32589TIP3 OH254340 7.795 4.655 11.188 -0.0962 0.0909 -0.2484 32589TIP3 H154341 7.852 4.643 11.112 -0.5053 -0.8102 -0.4268 32589TIP3 H254342 7.730 4.585 11.181 0.1217 -0.2962 1.1760 32590TIP3 OH254343 5.942 0.937 0.478 0.2534 0.3073 0.0178 32590TIP3 H154344 6.015 0.997 0.492 0.8919 -0.4580 0.0379 32590TIP3 H254345 5.864 0.992 0.483 0.8803 1.3582 -1.2780 32591TIP3 OH254346 1.933 5.169 11.335 0.2798 0.0663 0.1198 32591TIP3 H154347 1.871 5.098 11.350 -0.7224 1.1093 1.0147 32591TIP3 H254348 2.016 5.135 11.369 -0.2864 -0.4999 0.9695 32592TIP3 OH254349 7.015 5.574 11.142 -0.3273 -0.0760 0.2921 32592TIP3 H154350 7.102 5.611 11.131 -0.5415 0.7241 1.1987 32592TIP3 H254351 7.026 5.507 11.210 -0.5408 0.4882 0.8902 32593TIP3 OH254352 10.325 1.867 13.094 -0.5760 -0.5171 -0.4569 32593TIP3 H154353 10.297 1.915 13.016 -1.2170 -1.0521 -0.5616 32593TIP3 H254354 10.417 1.848 13.078 -0.4615 0.1731 -0.6725 32594TIP3 OH254355 1.781 8.134 12.736 0.0680 -0.2417 -0.0615 32594TIP3 H154356 1.750 8.161 12.650 1.0546 -1.2708 -0.7776 32594TIP3 H254357 1.750 8.044 12.745 0.8165 -0.4758 0.2179 32595TIP3 OH254358 2.802 3.961 12.109 0.0306 0.6332 0.2769 32595TIP3 H154359 2.782 4.041 12.158 3.0610 1.2734 0.6787 32595TIP3 H254360 2.864 3.989 12.041 0.1116 -1.1541 -0.4420 32596TIP3 OH254361 1.392 3.542 2.612 -0.3965 -0.3261 0.3597 32596TIP3 H154362 1.417 3.483 2.684 -1.2618 0.4730 1.3448 32596TIP3 H254363 1.296 3.536 2.609 -0.5040 1.0806 0.5442 32597TIP3 OH254364 3.187 2.008 8.039 0.5360 -0.0885 -0.4343 32597TIP3 H154365 3.107 2.059 8.027 1.3847 1.2052 -0.8196 32597TIP3 H254366 3.157 1.921 8.064 -0.9756 0.5199 -0.0440 32598TIP3 OH254367 7.758 6.563 3.558 -0.1976 -0.6652 0.4001 32598TIP3 H154368 7.787 6.559 3.649 3.9092 -1.3402 -0.7214 32598TIP3 H254369 7.758 6.657 3.538 0.1504 -0.5782 0.7764 32599TIP3 OH254370 1.617 3.960 11.419 1.0728 -0.4136 0.2679 32599TIP3 H154371 1.639 3.903 11.493 1.6345 -0.2285 0.2528 32599TIP3 H254372 1.537 4.005 11.446 1.4765 -0.0776 0.9161 32600TIP3 OH254373 5.854 0.853 2.163 -0.3506 0.2351 0.4238 32600TIP3 H154374 5.926 0.833 2.103 -1.1069 -0.4031 -0.2962 32600TIP3 H254375 5.875 0.939 2.199 1.0389 -0.1695 0.6301 32601TIP3 OH254376 2.862 4.312 0.664 -0.0900 0.6543 -0.6006 32601TIP3 H154377 2.934 4.255 0.690 -0.9200 -0.4759 -0.7204 32601TIP3 H254378 2.803 4.255 0.615 -0.7998 1.6902 -0.9819 32602TIP3 OH254379 0.466 8.247 10.538 -0.0147 0.0018 -0.4938 32602TIP3 H154380 0.402 8.309 10.502 -0.9976 -0.4005 0.5086 32602TIP3 H254381 0.413 8.181 10.583 1.1202 0.5145 1.7429 32603TIP3 OH254382 7.233 11.814 11.785 0.5585 0.6158 0.0625 32603TIP3 H154383 7.224 11.808 11.880 -1.9554 1.1733 -0.0575 32603TIP3 H254384 7.206 11.728 11.752 0.3653 0.7690 -0.1880 32604TIP3 OH254385 9.679 5.771 1.352 -0.0803 -0.3331 0.1622 32604TIP3 H154386 9.661 5.678 1.371 -2.3384 0.0680 0.3057 32604TIP3 H254387 9.695 5.773 1.258 1.3312 -1.0189 0.3597 32605TIP3 OH254388 8.650 1.730 12.161 0.0580 -0.1480 -0.0448 32605TIP3 H154389 8.664 1.824 12.150 -0.0738 -0.1481 -0.2245 32605TIP3 H254390 8.594 1.722 12.238 -0.5945 -0.0285 -0.4977 32606TIP3 OH254391 6.195 5.170 0.563 -0.5832 -0.4957 -0.6717 32606TIP3 H154392 6.212 5.091 0.513 -0.5712 -0.6754 -0.3835 32606TIP3 H254393 6.268 5.175 0.625 -1.3316 -1.0297 0.2721 32607TIP3 OH254394 4.019 10.485 0.033 -0.2456 0.5918 -0.2576 32607TIP3 H154395 4.091 10.544 0.013 -0.1167 0.6725 0.4092 32607TIP3 H254396 3.941 10.531 0.002 -0.1123 0.9552 -0.0645 32608TIP3 OH254397 8.338 0.288 12.907 0.2278 0.2659 0.0718 32608TIP3 H154398 8.279 0.282 12.832 -0.0359 0.0291 0.2945 32608TIP3 H254399 8.325 0.205 12.954 -0.2764 0.7763 0.8711 32609TIP3 OH254400 11.475 7.485 11.017 -0.0414 0.0960 0.0958 32609TIP3 H154401 11.381 7.500 11.019 0.0212 0.8532 -1.1669 32609TIP3 H254402 11.492 7.447 10.931 0.9145 0.9635 -0.1295 32610TIP3 OH254403 8.738 10.477 0.220 0.1157 -0.2645 -0.4627 32610TIP3 H154404 8.810 10.437 0.170 0.1703 0.1023 -0.6770 32610TIP3 H254405 8.741 10.432 0.305 1.2877 0.4760 -0.0822 32611TIP3 OH254406 8.975 1.296 9.962 0.5828 -0.1962 -0.5608 32611TIP3 H154407 8.917 1.224 9.987 2.0509 -0.6794 1.8128 32611TIP3 H254408 9.051 1.253 9.924 1.0670 0.1473 0.0064 32612TIP3 OH254409 3.471 0.235 12.660 0.1224 -0.5299 0.1793 32612TIP3 H154410 3.438 0.253 12.748 -1.9917 -1.6319 -0.3158 32612TIP3 H254411 3.450 0.143 12.645 -1.4442 0.1082 -2.1820 32613TIP3 OH254412 11.569 10.393 12.606 0.5883 0.5362 0.0086 32613TIP3 H154413 11.521 10.314 12.582 2.3090 -1.1070 1.6133 32613TIP3 H254414 11.639 10.399 12.541 0.2260 0.9925 -0.3460 32614TIP3 OH254415 1.358 6.633 1.278 -0.0218 0.1736 0.2921 32614TIP3 H154416 1.271 6.661 1.247 0.9051 -0.6213 -3.5262 32614TIP3 H254417 1.419 6.672 1.215 2.2868 -0.5374 1.9845 32615TIP3 OH254418 8.302 6.009 12.820 0.2655 0.1785 0.0394 32615TIP3 H154419 8.382 6.054 12.794 -0.2671 0.8582 -0.4645 32615TIP3 H254420 8.231 6.069 12.794 -0.4360 -0.7445 -0.2152 32616TIP3 OH254421 9.014 10.779 11.895 0.1610 -1.0014 -0.1166 32616TIP3 H154422 9.107 10.768 11.918 -0.0406 -2.1087 0.2416 32616TIP3 H254423 8.995 10.870 11.916 1.6829 -0.1410 -2.1200 32617TIP3 OH254424 1.295 1.766 9.092 0.1697 0.3602 0.5253 32617TIP3 H154425 1.362 1.832 9.110 -1.4825 2.3880 -0.3269 32617TIP3 H254426 1.239 1.768 9.169 -0.3641 0.5898 0.1342 32618TIP3 OH254427 5.144 9.485 9.402 -0.2483 -0.2230 0.0068 32618TIP3 H154428 5.181 9.398 9.386 3.2500 1.4371 -1.9503 32618TIP3 H254429 5.155 9.532 9.320 -1.4678 2.3171 1.1765 32619TIP3 OH254430 2.953 2.177 0.719 0.3672 0.3008 -0.2168 32619TIP3 H154431 2.867 2.161 0.679 0.6881 0.6650 -1.0637 32619TIP3 H254432 3.012 2.189 0.645 1.2177 -0.2468 0.3558 32620TIP3 OH254433 5.624 6.816 9.892 0.1450 -0.8123 -0.2485 32620TIP3 H154434 5.565 6.741 9.900 0.7542 -1.3354 -0.6566 32620TIP3 H254435 5.592 6.878 9.959 0.3733 -1.9084 0.9124 32621TIP3 OH254436 11.250 7.825 8.757 -0.2423 0.6934 -0.4416 32621TIP3 H154437 11.291 7.754 8.805 0.0697 -0.3252 -2.1217 32621TIP3 H254438 11.169 7.843 8.805 0.6024 0.5460 1.0915 32622TIP3 OH254439 5.566 0.607 3.675 0.2027 -0.1626 0.2289 32622TIP3 H154440 5.485 0.559 3.691 -0.3119 0.2397 -1.1167 32622TIP3 H254441 5.541 0.699 3.680 1.2175 0.0587 2.9743 32623TIP3 OH254442 7.139 2.219 10.510 0.6114 0.1626 0.8220 32623TIP3 H154443 7.185 2.271 10.444 -0.5638 1.7763 1.2165 32623TIP3 H254444 7.195 2.225 10.587 0.6766 0.5420 0.7492 32624TIP3 OH254445 3.560 4.577 1.172 -0.3906 -0.7243 0.0196 32624TIP3 H154446 3.635 4.632 1.148 -0.2746 -0.1374 1.6417 32624TIP3 H254447 3.494 4.638 1.204 -0.6595 -1.4338 0.8556 32625TIP3 OH254448 3.631 1.789 4.202 0.2023 -0.3066 0.0965 32625TIP3 H154449 3.642 1.854 4.272 2.1923 -1.2615 0.7401 32625TIP3 H254450 3.549 1.745 4.222 -0.6024 1.2273 0.2843 32626TIP3 OH254451 6.374 8.018 0.637 0.9750 -0.1313 -0.3171 32626TIP3 H154452 6.348 8.084 0.701 -0.2060 0.2300 -1.1398 32626TIP3 H254453 6.369 8.063 0.552 -1.6898 -1.7273 -1.1024 32627TIP3 OH254454 3.165 7.634 3.856 -0.1665 0.4034 0.2132 32627TIP3 H154455 3.092 7.595 3.904 2.1342 -0.8928 2.9889 32627TIP3 H254456 3.172 7.582 3.776 -2.1151 0.4596 -0.0459 32628TIP3 OH254457 10.477 0.784 12.804 0.4637 0.0573 -0.3718 32628TIP3 H154458 10.425 0.722 12.754 1.8070 -0.3823 -1.3050 32628TIP3 H254459 10.566 0.749 12.800 0.5609 -0.2951 2.8788 32629TIP3 OH254460 11.047 10.443 2.870 0.2231 0.4330 -0.1186 32629TIP3 H154461 11.076 10.371 2.814 0.5822 -0.0030 0.6103 32629TIP3 H254462 11.105 10.439 2.946 -2.4855 -1.3052 2.0619 32630TIP3 OH254463 4.686 5.087 1.350 -0.1365 -0.2784 0.1400 32630TIP3 H154464 4.697 5.130 1.435 1.7618 0.5286 -0.4677 32630TIP3 H254465 4.712 4.996 1.365 1.9909 0.2792 0.0516 32631TIP3 OH254466 0.229 6.970 0.639 0.2187 -0.2409 0.4614 32631TIP3 H154467 0.185 7.051 0.613 -1.2649 -1.2028 -0.1550 32631TIP3 H254468 0.262 6.988 0.727 -2.2221 0.2628 1.3445 32632TIP3 OH254469 2.996 7.804 11.720 0.2365 -0.1104 0.3024 32632TIP3 H154470 2.944 7.784 11.643 0.1088 -3.2216 1.0549 32632TIP3 H254471 2.945 7.870 11.767 -0.5384 0.5349 -1.3613 32633TIP3 OH254472 8.663 11.313 11.419 0.0595 -0.2594 0.2931 32633TIP3 H154473 8.614 11.287 11.341 0.5764 2.6697 -1.1477 32633TIP3 H254474 8.751 11.332 11.387 0.7152 -0.3743 1.9017 32634TIP3 OH254475 7.893 7.089 12.206 -0.2558 -0.8387 0.2432 32634TIP3 H154476 7.926 7.160 12.262 -0.2629 0.1834 -0.9972 32634TIP3 H254477 7.890 7.128 12.119 -1.4122 -2.0197 -0.2595 32635TIP3 OH254478 8.373 1.240 2.267 0.1878 -0.3916 -0.0610 32635TIP3 H154479 8.279 1.260 2.264 0.2042 -0.2699 0.2121 32635TIP3 H254480 8.400 1.265 2.355 0.4363 -0.6105 -0.0731 32636TIP3 OH254481 0.473 7.033 3.294 0.8988 0.0864 -0.4363 32636TIP3 H154482 0.391 7.021 3.247 0.8463 -0.2895 -0.2518 32636TIP3 H254483 0.451 7.090 3.367 1.0122 0.7973 -0.9475 32637TIP3 OH254484 1.798 4.918 10.628 0.3452 -0.3930 0.2270 32637TIP3 H154485 1.744 4.869 10.566 1.2017 -0.4999 -0.4416 32637TIP3 H254486 1.753 5.002 10.637 -0.6793 -0.9679 0.7471 32638TIP3 OH254487 0.422 5.953 0.476 0.3845 -0.3167 -0.1073 32638TIP3 H154488 0.489 5.988 0.417 -1.4037 2.8967 -0.4356 32638TIP3 H254489 0.347 5.937 0.420 -0.4589 0.1372 0.8652 32639TIP3 OH254490 8.781 11.291 0.656 -0.8743 0.0078 -0.4700 32639TIP3 H154491 8.772 11.292 0.751 -0.5767 1.1997 -0.4344 32639TIP3 H254492 8.843 11.362 0.637 0.6101 -1.4695 -1.4139 32640TIP3 OH254493 4.640 7.321 9.986 -0.0622 0.0972 -0.6458 32640TIP3 H154494 4.596 7.250 9.938 -1.9091 1.9547 -1.9085 32640TIP3 H254495 4.667 7.382 9.917 3.6079 -0.3564 0.1954 32641TIP3 OH254496 1.254 2.603 8.466 -0.6441 -0.4024 0.0667 32641TIP3 H154497 1.215 2.676 8.418 -1.9466 -0.8981 0.3429 32641TIP3 H254498 1.294 2.548 8.398 -0.6735 -0.0411 -0.2457 32642TIP3 OH254499 4.803 5.327 0.163 0.3742 0.1741 -0.4050 32642TIP3 H154500 4.780 5.420 0.152 -0.1166 0.0686 -0.2955 32642TIP3 H254501 4.762 5.302 0.246 2.5956 0.5072 0.8549 32643TIP3 OH254502 3.259 10.040 4.752 0.1511 0.1005 -0.0209 32643TIP3 H154503 3.313 9.965 4.726 0.4079 0.0825 0.5473 32643TIP3 H254504 3.170 10.006 4.754 0.1856 -0.0183 -0.4107 32644TIP3 OH254505 1.952 9.825 10.846 -0.8426 0.0585 0.1445 32644TIP3 H154506 2.010 9.846 10.919 0.2437 -0.0792 -0.6550 32644TIP3 H254507 1.875 9.786 10.887 -0.6694 0.8585 1.2795 32645TIP3 OH254508 5.103 10.464 12.963 0.2596 -0.0227 -0.1487 32645TIP3 H154509 5.128 10.487 13.053 -2.1084 0.3946 0.4650 32645TIP3 H254510 5.132 10.538 12.910 0.2343 0.4746 0.5180 32646TIP3 OH254511 3.399 5.992 8.945 0.6944 -0.4130 -0.4252 32646TIP3 H154512 3.309 6.024 8.940 0.7113 -0.4671 -1.0725 32646TIP3 H254513 3.429 5.989 8.855 0.9273 -1.5985 -0.3163 32647TIP3 OH254514 10.613 9.409 8.491 -0.1798 0.5172 0.3676 32647TIP3 H154515 10.644 9.423 8.402 -0.1803 1.8540 0.5504 32647TIP3 H254516 10.553 9.482 8.507 -0.7430 -0.1100 1.2154 32648TIP3 OH254517 5.116 9.927 11.895 -0.7764 0.2589 -0.0830 32648TIP3 H154518 5.076 9.840 11.892 -0.9506 0.2734 1.2550 32648TIP3 H254519 5.044 9.988 11.878 -1.7673 0.3672 3.6523 32649TIP3 OH254520 8.742 8.591 3.003 0.0914 -0.5977 0.2289 32649TIP3 H154521 8.692 8.515 2.974 0.0687 -0.3936 -0.2766 32649TIP3 H254522 8.828 8.579 2.963 0.2522 -0.6261 0.5827 32650TIP3 OH254523 3.338 2.157 2.918 0.1051 0.1957 0.2192 32650TIP3 H154524 3.405 2.137 2.853 0.6771 0.3394 0.7536 32650TIP3 H254525 3.290 2.232 2.882 -0.6103 -0.7073 -0.7624 32651TIP3 OH254526 9.563 4.028 1.129 0.4529 -0.3395 0.2153 32651TIP3 H154527 9.518 3.944 1.140 -0.1307 -0.0284 0.2611 32651TIP3 H254528 9.620 4.014 1.053 -0.8191 -0.3162 -0.7987 32652TIP3 OH254529 10.887 3.135 3.457 0.5694 0.0350 -0.0502 32652TIP3 H154530 10.962 3.083 3.485 3.0084 3.4499 0.2998 32652TIP3 H254531 10.880 3.120 3.363 1.8865 -0.1165 -0.1313 32653TIP3 OH254532 5.361 11.058 3.061 -0.1946 0.0553 -0.3483 32653TIP3 H154533 5.291 11.104 3.108 0.5800 0.0724 0.8499 32653TIP3 H254534 5.328 10.970 3.047 -0.7492 0.2813 -0.4840 32654TIP3 OH254535 11.616 4.200 12.902 0.6473 -0.0669 -0.5912 32654TIP3 H154536 11.682 4.222 12.967 1.7409 0.1798 -1.7578 32654TIP3 H254537 11.538 4.249 12.929 1.8835 2.1953 -0.9491 32655TIP3 OH254538 0.445 2.627 2.250 -0.0974 -0.7103 0.2136 32655TIP3 H154539 0.436 2.532 2.237 0.9120 -0.7170 -0.6125 32655TIP3 H254540 0.428 2.640 2.344 0.5593 -1.8322 0.5130 32656TIP3 OH254541 6.122 10.060 2.913 -0.4605 -0.2000 0.4434 32656TIP3 H154542 6.058 10.000 2.875 -0.5153 0.2885 -0.2325 32656TIP3 H254543 6.199 10.005 2.929 -0.9338 -0.7232 0.9934 32657TIP3 OH254544 6.787 3.542 12.711 -0.1351 -0.1923 0.0447 32657TIP3 H154545 6.718 3.595 12.750 0.6874 0.2760 0.8675 32657TIP3 H254546 6.859 3.545 12.773 0.3835 -1.2562 -0.4749 32658TIP3 OH254547 8.921 4.895 11.458 0.1252 0.0492 0.5842 32658TIP3 H154548 8.830 4.905 11.486 0.1648 1.4205 0.3159 32658TIP3 H254549 8.915 4.848 11.375 -0.1880 -1.4837 1.4306 32659TIP3 OH254550 1.071 7.664 10.377 -0.4567 -0.1801 0.0537 32659TIP3 H154551 0.985 7.707 10.376 -0.0289 0.7274 -1.8524 32659TIP3 H254552 1.051 7.571 10.366 -1.2284 -0.1194 0.7723 32660TIP3 OH254553 4.136 1.146 2.590 0.0623 0.6435 0.5017 32660TIP3 H154554 4.149 1.057 2.623 -0.2031 0.8123 1.0844 32660TIP3 H254555 4.120 1.199 2.669 -1.0961 0.9708 0.0738 32661TIP3 OH254556 9.637 1.687 2.485 -0.3925 -0.1243 -0.1733 32661TIP3 H154557 9.671 1.618 2.541 -0.2500 -0.7790 -1.0451 32661TIP3 H254558 9.648 1.653 2.396 -0.1222 1.1181 -0.6245 32662TIP3 OH254559 8.346 6.478 8.537 -0.4133 0.7562 0.4034 32662TIP3 H154560 8.412 6.410 8.549 -1.6716 -0.9447 -1.5488 32662TIP3 H254561 8.391 6.546 8.486 -0.5593 -1.3296 -2.7929 32663TIP3 OH254562 9.289 11.413 10.317 -0.5622 -0.2522 -1.0173 32663TIP3 H154563 9.234 11.448 10.386 -0.2768 -2.1733 0.2584 32663TIP3 H254564 9.378 11.429 10.346 -0.4379 -0.2764 -1.3713 32664TIP3 OH254565 5.668 10.774 11.965 -0.6510 0.0104 -0.5752 32664TIP3 H154566 5.678 10.869 11.960 0.6586 -0.0700 0.1218 32664TIP3 H254567 5.732 10.740 11.903 1.3810 -0.4657 1.6534 32665TIP3 OH254568 11.470 8.815 9.634 1.4077 0.3282 0.6806 32665TIP3 H154569 11.402 8.795 9.698 0.3761 0.1035 -0.4446 32665TIP3 H254570 11.461 8.908 9.617 -0.2312 -0.1050 -1.1868 32666TIP3 OH254571 4.937 10.214 2.749 0.2158 -0.2646 -0.0054 32666TIP3 H154572 4.918 10.295 2.796 0.3641 -0.0094 -0.3822 32666TIP3 H254573 4.970 10.154 2.816 -0.6425 -0.2818 0.4240 32667TIP3 OH254574 11.631 9.932 8.827 -0.4421 0.3662 -0.2582 32667TIP3 H154575 11.592 9.852 8.864 -2.0157 0.8064 -0.8674 32667TIP3 H254576 11.557 9.993 8.821 0.9943 2.4190 1.5916 32668TIP3 OH254577 11.670 5.265 2.931 -0.1788 -0.2406 -0.8931 32668TIP3 H154578 11.726 5.340 2.951 0.9386 -0.1744 -3.8575 32668TIP3 H254579 11.607 5.299 2.867 -0.2369 -1.5838 -1.5774 32669TIP3 OH254580 3.392 0.832 12.403 0.1968 0.6460 0.2284 32669TIP3 H154581 3.349 0.811 12.320 -0.8380 -1.1316 1.1703 32669TIP3 H254582 3.484 0.810 12.388 -0.1760 -0.7554 -0.1039 32670TIP3 OH254583 6.379 9.268 1.774 0.2236 0.1857 -0.4900 32670TIP3 H154584 6.403 9.325 1.701 0.7481 1.3520 0.5602 32670TIP3 H254585 6.382 9.325 1.851 0.3784 -1.1778 0.5470 32671TIP3 OH254586 0.932 3.447 12.185 0.2790 0.2586 -0.4764 32671TIP3 H154587 1.022 3.436 12.216 0.2595 -1.5791 -0.9572 32671TIP3 H254588 0.936 3.426 12.091 -0.6879 -0.1671 -0.4372 32672TIP3 OH254589 0.499 8.464 0.145 -0.5107 -0.1841 -0.2283 32672TIP3 H154590 0.583 8.509 0.145 1.0221 -2.8178 0.8776 32672TIP3 H254591 0.434 8.533 0.155 1.6757 1.7656 1.3893 32673TIP3 OH254592 1.985 10.241 2.208 -0.2789 0.4354 0.4053 32673TIP3 H154593 1.951 10.307 2.146 -0.4652 0.8835 0.9718 32673TIP3 H254594 2.079 10.242 2.195 -0.5088 -1.9576 -2.3308 32674TIP3 OH254595 10.147 4.687 3.239 -0.3339 -0.3620 0.2668 32674TIP3 H154596 10.185 4.674 3.152 -1.2254 0.2604 -0.2388 32674TIP3 H254597 10.205 4.640 3.298 0.0225 -1.2106 -0.7222 32675TIP3 OH254598 3.973 11.119 10.917 -0.4478 0.3087 -0.3446 32675TIP3 H154599 4.018 11.110 11.001 0.9138 -1.0447 -1.1625 32675TIP3 H254600 4.018 11.191 10.874 -0.6413 0.5056 -0.2185 32676TIP3 OH254601 11.480 4.909 0.891 -0.2971 -0.5926 0.7737 32676TIP3 H154602 11.401 4.928 0.839 -0.4726 -0.7618 0.9756 32676TIP3 H254603 11.527 4.843 0.841 -0.9517 -1.4801 1.2845 32677TIP3 OH254604 11.482 9.180 9.176 0.4480 0.3726 0.7348 32677TIP3 H154605 11.419 9.177 9.248 -0.8555 2.6054 -0.2186 32677TIP3 H254606 11.429 9.190 9.097 1.8788 -1.2776 -0.5185 32678TIP3 OH254607 3.051 11.081 9.697 0.6439 -0.3135 -0.1813 32678TIP3 H154608 3.062 11.164 9.652 1.5542 -0.7663 -0.8212 32678TIP3 H254609 3.131 11.070 9.748 0.4837 -0.7433 -0.0161 32679TIP3 OH254610 10.860 1.125 10.189 -0.1143 -0.6241 -0.2336 32679TIP3 H154611 10.938 1.074 10.210 -0.0580 -0.4053 0.1008 32679TIP3 H254612 10.862 1.198 10.252 0.0608 0.0471 -0.9986 32680TIP3 OH254613 5.492 9.230 10.439 -0.8837 0.1429 0.3488 32680TIP3 H154614 5.426 9.187 10.385 -0.1299 1.4606 -1.7657 32680TIP3 H254615 5.453 9.313 10.465 -1.1625 -0.3927 1.7214 32681TIP3 OH254616 3.699 1.675 2.469 0.0027 0.2220 -0.9210 32681TIP3 H154617 3.654 1.611 2.524 0.3284 1.5463 0.9797 32681TIP3 H254618 3.788 1.639 2.459 0.2092 0.3830 0.2082 32682TIP3 OH254619 5.124 11.310 11.312 0.2724 0.1050 0.2873 32682TIP3 H154620 5.063 11.382 11.326 -0.9517 -0.8485 -0.0148 32682TIP3 H254621 5.069 11.232 11.307 1.5527 -0.8441 0.4430 32683TIP3 OH254622 5.859 1.631 1.615 0.4618 -0.5829 -0.1757 32683TIP3 H154623 5.772 1.593 1.628 -0.3714 1.0474 -0.6972 32683TIP3 H254624 5.919 1.557 1.627 -1.0696 -2.1708 -1.5732 32684TIP3 OH254625 7.016 3.259 0.874 -0.5585 0.0502 0.4404 32684TIP3 H154626 6.999 3.202 0.799 -0.5413 1.1118 -0.3859 32684TIP3 H254627 7.103 3.295 0.859 -0.8039 0.7550 0.6460 32685TIP3 OH254628 0.424 11.319 1.643 0.2557 -0.0749 -0.2345 32685TIP3 H154629 0.338 11.347 1.611 0.5326 0.2352 -0.7193 32685TIP3 H254630 0.476 11.399 1.643 0.7289 -0.3788 -0.5671 32686TIP3 OH254631 11.599 8.917 11.071 0.0946 -0.1118 0.0806 32686TIP3 H154632 11.613 8.833 11.028 1.0216 0.6011 -1.0492 32686TIP3 H254633 11.627 8.982 11.007 -0.1489 1.0484 1.1183 32687TIP3 OH254634 3.274 9.043 11.212 0.4234 0.0750 -0.4492 32687TIP3 H154635 3.316 9.045 11.126 -0.1942 -0.1803 -0.7594 32687TIP3 H254636 3.345 9.064 11.273 0.3650 2.7600 -1.1909 32688TIP3 OH254637 11.624 8.864 12.339 0.6491 0.2943 0.2975 32688TIP3 H154638 11.659 8.909 12.415 1.8041 0.9926 -0.6202 32688TIP3 H254639 11.701 8.832 12.292 0.0081 0.6162 -1.0160 32689TIP3 OH254640 10.441 0.440 3.705 0.1935 -0.1013 0.1901 32689TIP3 H154641 10.534 0.418 3.712 0.3893 0.6076 -0.0152 32689TIP3 H254642 10.395 0.366 3.743 0.8058 -0.8946 -0.5835 32690TIP3 OH254643 8.699 9.356 4.430 -0.0463 0.0808 -0.2077 32690TIP3 H154644 8.735 9.443 4.446 -0.9076 0.7301 -1.5646 32690TIP3 H254645 8.718 9.339 4.337 2.3975 -2.3298 0.6124 32691TIP3 OH254646 0.875 3.043 12.309 -0.3808 0.4292 -0.0706 32691TIP3 H154647 0.862 3.068 12.217 -3.4399 -1.5168 -0.3247 32691TIP3 H254648 0.856 3.123 12.358 1.6564 1.5977 -1.0436 32692TIP3 OH254649 6.088 4.753 1.577 -0.2672 0.2188 0.3286 32692TIP3 H154650 6.130 4.747 1.663 0.1828 -1.0176 0.0456 32692TIP3 H254651 6.109 4.670 1.534 -1.2357 0.4483 -0.6416 32693TIP3 OH254652 11.164 3.096 10.776 -0.2389 0.2922 -0.6719 32693TIP3 H154653 11.151 3.004 10.755 -0.6087 0.1463 0.1547 32693TIP3 H254654 11.105 3.143 10.717 -0.7746 -0.0678 -0.4388 32694TIP3 OH254655 1.835 0.037 10.422 0.8502 -0.2246 -0.0743 32694TIP3 H154656 1.900 0.105 10.401 -0.9747 1.3280 -1.0360 32694TIP3 H254657 1.786 0.025 10.341 -1.4213 0.2570 1.1496 32695TIP3 OH254658 11.504 2.951 1.512 0.3543 -0.0790 0.2075 32695TIP3 H154659 11.569 2.926 1.447 0.5076 0.9163 -0.0462 32695TIP3 H254660 11.456 2.871 1.531 0.8140 -0.5452 -0.5656 32696TIP3 OH254661 1.018 1.749 12.324 0.1593 0.1824 -0.4248 32696TIP3 H154662 1.081 1.693 12.279 -2.1521 -2.7754 -0.2977 32696TIP3 H254663 0.966 1.788 12.254 1.1309 1.4860 -0.4684 32697TIP3 OH254664 0.077 5.140 -0.003 0.1613 -0.5182 0.1553 32697TIP3 H154665 0.092 5.182 0.081 -3.0469 1.5799 -0.1641 32697TIP3 H254666 0.013 5.071 0.016 -0.8749 0.2165 -0.5607 32698TIP3 OH254667 9.315 5.590 11.695 -0.2787 -0.4924 0.5543 32698TIP3 H154668 9.308 5.527 11.766 -0.2918 1.5184 2.4372 32698TIP3 H254669 9.331 5.674 11.738 0.2948 0.7444 -1.8514 32699TIP3 OH254670 4.969 4.135 3.809 -0.3941 0.3867 -0.1106 32699TIP3 H154671 4.970 4.218 3.858 1.4417 0.6852 -0.5819 32699TIP3 H254672 4.970 4.161 3.717 -0.3169 -0.1579 -0.2692 32700TIP3 OH254673 2.864 8.209 2.529 0.0486 0.9118 -0.1294 32700TIP3 H154674 2.778 8.192 2.567 -0.0709 0.6349 -0.5174 32700TIP3 H254675 2.919 8.234 2.603 -0.9483 3.4916 -0.1304 32701TIP3 OH254676 7.048 8.296 11.177 0.3749 -1.1296 -0.4531 32701TIP3 H154677 6.960 8.272 11.148 -0.2123 1.4383 -1.0691 32701TIP3 H254678 7.039 8.307 11.271 -0.5830 1.1708 -0.7513 32702TIP3 OH254679 11.480 10.662 4.650 -0.1705 -0.8161 -0.1565 32702TIP3 H154680 11.483 10.682 4.556 0.3113 0.9583 0.1933 32702TIP3 H254681 11.532 10.581 4.659 2.2451 0.5091 -1.1119 32703TIP3 OH254682 4.328 0.029 12.032 0.5637 -0.7051 0.8908 32703TIP3 H154683 4.388 0.076 11.974 -0.9771 0.9437 0.5247 32703TIP3 H254684 4.382 -0.038 12.073 2.1820 -0.5810 -0.8816 32704TIP3 OH254685 0.954 4.124 0.958 -0.6890 -0.3949 -0.5778 32704TIP3 H154686 0.911 4.071 1.026 0.5520 -1.4576 -0.5858 32704TIP3 H254687 1.047 4.100 0.964 -0.2357 1.1164 -1.2090 32705TIP3 OH254688 11.705 4.670 3.560 0.4928 -0.0405 0.9669 32705TIP3 H154689 11.706 4.579 3.530 2.0714 0.4837 -0.8001 32705TIP3 H254690 11.671 4.666 3.649 0.4303 -2.3388 0.8958 32706TIP3 OH254691 9.252 1.111 11.197 -0.5692 -0.0495 0.1465 32706TIP3 H154692 9.242 1.195 11.151 0.6479 0.3924 0.6393 32706TIP3 H254693 9.283 1.050 11.130 -1.5820 -0.1490 -0.2432 32707TIP3 OH254694 10.302 9.158 12.105 0.6179 0.0447 0.1574 32707TIP3 H154695 10.291 9.079 12.052 -1.2471 -0.7467 1.6020 32707TIP3 H254696 10.395 9.179 12.100 0.7773 -0.9794 -1.9940 32708TIP3 OH254697 0.488 4.639 8.505 -0.1779 -0.0684 0.0336 32708TIP3 H154698 0.439 4.645 8.424 0.4288 -0.6220 -0.3892 32708TIP3 H254699 0.497 4.729 8.535 -0.5995 0.1181 -0.3959 32709TIP3 OH254700 7.458 5.643 10.695 -0.0004 -0.5896 0.1029 32709TIP3 H154701 7.400 5.660 10.768 -1.3160 -0.0547 -1.0249 32709TIP3 H254702 7.500 5.559 10.715 -1.6405 -1.3010 0.6494 32710TIP3 OH254703 0.405 10.691 11.893 -0.0558 0.2926 -0.1482 32710TIP3 H154704 0.474 10.656 11.950 -0.0914 1.0490 0.3803 32710TIP3 H254705 0.449 10.760 11.843 -0.2796 0.3487 -0.2653 32711TIP3 OH254706 6.363 0.832 12.072 0.5413 0.2218 0.0954 32711TIP3 H154707 6.408 0.902 12.120 2.2484 -1.5621 1.2631 32711TIP3 H254708 6.299 0.798 12.135 -1.9657 2.0969 -1.2311 32712TIP3 OH254709 7.018 9.183 12.942 -0.0773 -0.3049 -0.2040 32712TIP3 H154710 6.993 9.194 13.034 0.2319 0.9229 -0.2432 32712TIP3 H254711 7.102 9.227 12.935 0.7289 -1.8751 -0.7175 32713TIP3 OH254712 7.573 1.029 10.628 -1.1046 0.4038 -0.5995 32713TIP3 H154713 7.509 0.995 10.691 -0.1543 -1.0091 -0.3545 32713TIP3 H254714 7.550 1.121 10.619 -0.3796 1.0928 2.9999 32714TIP3 OH254715 8.588 9.359 11.852 -0.1548 -0.2351 -0.0847 32714TIP3 H154716 8.659 9.408 11.893 0.5607 -1.5260 0.2764 32714TIP3 H254717 8.611 9.357 11.759 0.7423 -1.3092 0.1281 32715TIP3 OH254718 10.847 3.556 0.561 0.7805 0.0712 -0.0750 32715TIP3 H154719 10.758 3.535 0.531 -0.4082 -0.4952 3.3748 32715TIP3 H254720 10.904 3.508 0.502 -1.0260 1.4583 -3.2349 32716TIP3 OH254721 1.204 1.133 12.102 0.0708 0.1055 0.2062 32716TIP3 H154722 1.291 1.101 12.079 -0.0977 0.5272 -1.0660 32716TIP3 H254723 1.188 1.206 12.043 -1.5329 -0.5619 -0.2429 32717TIP3 OH254724 1.722 11.108 2.826 -0.1780 -0.5107 -0.8704 32717TIP3 H154725 1.816 11.110 2.808 0.2569 0.1227 1.2042 32717TIP3 H254726 1.693 11.198 2.810 0.5890 0.5840 2.9172 32718TIP3 OH254727 9.989 4.508 1.701 0.1646 -0.2604 0.2580 32718TIP3 H154728 9.960 4.417 1.693 -0.3160 -0.1684 0.8309 32718TIP3 H254729 9.918 4.559 1.661 1.2044 -0.2050 -1.6236 32719TIP3 OH254730 2.883 8.236 3.701 -0.1163 0.1541 0.4340 32719TIP3 H154731 2.817 8.298 3.733 -0.6271 -0.1483 -0.0304 32719TIP3 H254732 2.937 8.288 3.641 -0.2810 0.2553 0.3736 32720TIP3 OH254733 8.669 6.204 3.995 0.0163 -0.0803 0.0931 32720TIP3 H154734 8.642 6.131 3.939 -1.2792 -0.9731 1.7717 32720TIP3 H254735 8.608 6.201 4.069 -0.8687 3.4407 -0.2910 32721TIP3 OH254736 0.554 10.302 4.104 -0.1050 -0.5985 0.0581 32721TIP3 H154737 0.509 10.223 4.073 0.1590 -0.1940 -1.4482 32721TIP3 H254738 0.488 10.371 4.101 -0.4537 -0.8098 1.7859 32722TIP3 OH254739 7.368 6.947 1.286 0.0711 -0.2537 0.4539 32722TIP3 H154740 7.429 7.017 1.263 -0.8067 0.4238 0.1425 32722TIP3 H254741 7.424 6.869 1.294 1.5200 0.9692 3.6920 32723TIP3 OH254742 4.859 9.010 0.614 -0.6434 -0.1204 0.2864 32723TIP3 H154743 4.894 8.943 0.555 -1.8024 -0.9746 0.5389 32723TIP3 H254744 4.814 8.961 0.682 -2.1058 0.9167 0.1034 32724TIP3 OH254745 9.209 8.643 3.408 -0.1228 -0.0398 -0.2495 32724TIP3 H154746 9.185 8.570 3.351 0.1088 0.1326 -0.5700 32724TIP3 H254747 9.166 8.624 3.491 -0.3595 -0.3575 -0.4448 32725TIP3 OH254748 5.795 6.721 12.224 -0.4380 -0.4395 -0.4324 32725TIP3 H154749 5.881 6.760 12.206 -0.4953 0.7416 1.5928 32725TIP3 H254750 5.746 6.789 12.269 -2.1911 -1.3601 -0.8498 32726TIP3 OH254751 5.297 4.805 1.419 -0.1695 -0.1286 -0.3405 32726TIP3 H154752 5.382 4.844 1.397 -0.7090 0.9046 -0.6795 32726TIP3 H254753 5.296 4.722 1.372 0.7834 -0.2996 -0.0757 32727TIP3 OH254754 2.437 0.104 10.958 -0.0701 0.0958 0.1868 32727TIP3 H154755 2.484 0.021 10.968 1.2921 1.0268 2.4133 32727TIP3 H254756 2.345 0.081 10.974 -0.2579 -1.4683 -2.5392 32728TIP3 OH254757 3.994 2.586 4.644 0.3041 0.2402 0.0590 32728TIP3 H154758 3.998 2.493 4.621 0.7374 0.1578 0.4710 32728TIP3 H254759 3.968 2.587 4.736 1.6158 0.4842 0.4379 32729TIP3 OH254760 10.537 0.556 10.483 0.5535 -0.1756 -0.4483 32729TIP3 H154761 10.497 0.473 10.458 -0.4458 -0.6484 2.3685 32729TIP3 H254762 10.631 0.539 10.485 0.3992 -1.0517 -0.5177 32730TIP3 OH254763 8.379 5.090 11.649 -0.0782 0.0431 0.5641 32730TIP3 H154764 8.301 5.035 11.641 -0.1111 0.1555 0.0682 32730TIP3 H254765 8.428 5.053 11.723 -1.4916 1.0816 2.0912 32731TIP3 OH254766 0.329 7.482 10.356 0.9081 0.2456 -0.6730 32731TIP3 H154767 0.405 7.539 10.360 -0.2235 1.8328 -0.7521 32731TIP3 H254768 0.289 7.501 10.271 -0.8135 1.1912 0.2671 32732TIP3 OH254769 0.482 8.046 12.953 0.6058 -0.0465 0.5390 32732TIP3 H154770 0.400 8.095 12.948 0.6027 -0.0397 0.6667 32732TIP3 H254771 0.540 8.091 12.891 0.3889 -0.2920 0.1506 32733TIP3 OH254772 9.060 5.498 13.002 -0.3263 0.3124 -0.7036 32733TIP3 H154773 9.081 5.456 13.085 0.3690 1.8044 -0.0827 32733TIP3 H254774 9.018 5.430 12.950 0.9672 -1.2036 0.1486 32734TIP3 OH254775 2.611 8.156 8.443 0.2533 -0.0499 -0.2364 32734TIP3 H154776 2.526 8.139 8.403 0.0830 0.9479 -0.3273 32734TIP3 H254777 2.591 8.172 8.536 0.3302 0.2045 -0.2613 32735TIP3 OH254778 10.659 10.456 0.294 0.1342 -0.5137 0.4084 32735TIP3 H154779 10.605 10.501 0.358 -0.6378 -2.7535 1.4645 32735TIP3 H254780 10.740 10.506 0.290 -0.3169 0.4220 2.1580 32736TIP3 OH254781 8.014 6.203 2.376 -0.4191 -0.2699 0.1272 32736TIP3 H154782 8.091 6.146 2.377 0.2557 0.5459 -1.2617 32736TIP3 H254783 7.947 6.153 2.422 1.2755 -0.4778 2.5419 32737TIP3 OH254784 4.167 4.036 10.992 1.2054 0.1563 -0.0547 32737TIP3 H154785 4.207 4.097 11.054 -0.9181 1.6246 -0.0378 32737TIP3 H254786 4.121 3.973 11.047 0.9123 0.3198 -0.1126 32738TIP3 OH254787 10.438 8.987 3.066 -0.7993 0.4681 -0.3897 32738TIP3 H154788 10.504 8.950 3.007 -1.0665 0.6479 -0.8116 32738TIP3 H254789 10.355 8.960 3.027 -0.9864 0.9795 -0.3499 32739TIP3 OH254790 1.365 5.905 1.554 -0.2333 -0.5543 0.6123 32739TIP3 H154791 1.449 5.906 1.508 -0.6279 1.0762 -0.1360 32739TIP3 H254792 1.302 5.879 1.488 -0.9521 2.7520 -0.1730 32740TIP3 OH254793 11.046 2.388 1.147 0.0599 0.4674 0.2037 32740TIP3 H154794 10.969 2.368 1.094 0.8642 0.1713 -0.9016 32740TIP3 H254795 11.052 2.484 1.144 -0.5846 0.5303 0.7788 32741TIP3 OH254796 11.474 0.395 3.622 0.2727 -0.2074 -0.1431 32741TIP3 H154797 11.504 0.469 3.675 -1.9679 1.0543 -0.5065 32741TIP3 H254798 11.392 0.425 3.584 -2.0230 -3.7111 1.5747 32742TIP3 OH254799 5.052 6.279 12.733 -0.1835 0.0745 -0.0305 32742TIP3 H154800 5.106 6.353 12.758 -0.5476 0.6422 -0.9045 32742TIP3 H254801 5.103 6.232 12.667 -0.5266 0.3203 -0.4768 32743TIP3 OH254802 2.041 2.266 11.237 -0.4838 -0.1180 -0.0255 32743TIP3 H154803 2.053 2.324 11.311 0.9986 -0.4716 0.0462 32743TIP3 H254804 1.946 2.250 11.234 -0.6422 0.3929 1.3886 32744TIP3 OH254805 9.173 3.053 1.284 -0.3302 -0.0241 0.0947 32744TIP3 H154806 9.251 3.034 1.231 -0.2747 -1.0830 0.5430 32744TIP3 H254807 9.132 2.968 1.298 -1.3953 0.4832 0.1558 32745TIP3 OH254808 8.438 11.733 3.200 -0.1065 0.0829 1.1689 32745TIP3 H154809 8.527 11.699 3.189 -0.2160 0.2745 -0.5752 32745TIP3 H254810 8.450 11.821 3.236 0.6519 1.2971 -1.7173 32746TIP3 OH254811 11.805 3.728 10.643 0.3648 0.0109 -0.0431 32746TIP3 H154812 11.790 3.756 10.733 0.9381 -0.7175 0.2946 32746TIP3 H254813 11.723 3.748 10.597 -0.0456 0.0958 0.7113 32747TIP3 OH254814 3.090 0.161 1.032 0.1868 0.4400 -0.3511 32747TIP3 H154815 3.089 0.067 1.048 -0.6654 0.8748 2.8619 32747TIP3 H254816 2.998 0.187 1.032 0.4578 1.4422 0.1059 32748TIP3 OH254817 6.299 7.261 11.371 0.1448 0.3252 0.1350 32748TIP3 H154818 6.283 7.340 11.319 -3.9280 -1.1313 -1.1985 32748TIP3 H254819 6.242 7.271 11.448 -0.1639 -1.0983 0.1202 32749TIP3 OH254820 5.619 4.762 13.056 0.2125 -0.0864 -0.4359 32749TIP3 H154821 5.571 4.736 12.977 1.4344 1.5854 -1.7943 32749TIP3 H254822 5.704 4.791 13.024 0.5217 1.2360 1.4386 32750TIP3 OH254823 5.068 2.936 9.476 -0.0381 0.6775 -0.4326 32750TIP3 H154824 5.113 3.004 9.527 1.0209 -0.7079 0.5503 32750TIP3 H254825 5.094 2.952 9.386 -0.7115 2.2449 -0.3847 32751TIP3 OH254826 7.134 0.886 3.559 0.0455 0.3554 0.0503 32751TIP3 H154827 7.075 0.831 3.610 0.3434 -0.1688 -0.1609 32751TIP3 H254828 7.190 0.930 3.623 0.0171 0.1649 0.2022 32752TIP3 OH254829 9.195 1.029 1.286 0.0678 -0.2654 -0.1540 32752TIP3 H154830 9.175 1.108 1.336 2.0856 0.6453 -0.6839 32752TIP3 H254831 9.270 0.990 1.332 -0.6277 -1.6532 -0.1501 32753TIP3 OH254832 8.767 5.089 9.306 0.1032 -0.4702 0.2961 32753TIP3 H154833 8.821 5.019 9.344 2.2589 0.9983 0.1299 32753TIP3 H254834 8.784 5.084 9.212 0.5770 0.4515 0.3169 32754TIP3 OH254835 6.806 2.104 4.309 -0.4631 -0.2239 -0.3039 32754TIP3 H154836 6.782 2.031 4.366 -0.7155 0.8267 0.9997 32754TIP3 H254837 6.767 2.181 4.351 -0.0838 0.6824 -1.5516 32755TIP3 OH254838 2.231 3.157 2.558 0.2623 -0.5779 0.8968 32755TIP3 H154839 2.308 3.157 2.616 1.3206 0.1993 -0.4553 32755TIP3 H254840 2.171 3.094 2.599 1.8949 -1.7429 1.6304 32756TIP3 OH254841 11.190 8.733 2.991 -0.1891 -0.0273 0.4363 32756TIP3 H154842 11.150 8.816 2.966 -1.6511 -1.2036 -1.3449 32756TIP3 H254843 11.143 8.706 3.070 0.4762 0.9302 1.1805 32757TIP3 OH254844 4.664 4.245 0.727 0.0749 0.3769 0.2803 32757TIP3 H154845 4.695 4.285 0.808 -0.4925 -0.7495 1.0758 32757TIP3 H254846 4.653 4.319 0.667 0.4326 1.2390 1.2413 32758TIP3 OH254847 7.626 7.110 1.432 0.3042 0.5266 0.1817 32758TIP3 H154848 7.722 7.113 1.436 0.3188 0.2935 0.0211 32758TIP3 H254849 7.607 7.057 1.355 0.0420 0.8046 0.0531 32759TIP3 OH254850 3.653 6.194 9.727 0.2277 -0.1753 0.1979 32759TIP3 H154851 3.607 6.214 9.809 -0.8929 1.5686 -0.7977 32759TIP3 H254852 3.730 6.144 9.755 1.1248 2.2832 2.5849 32760TIP3 OH254853 9.311 11.111 1.556 -0.4031 -0.4588 0.2629 32760TIP3 H154854 9.279 11.021 1.555 0.0353 -0.6299 -1.0787 32760TIP3 H254855 9.389 11.109 1.501 -1.7494 1.1841 -1.8913 32761TIP3 OH254856 8.252 9.896 8.223 0.0828 -0.0882 -0.4130 32761TIP3 H154857 8.227 9.804 8.210 -2.8141 0.6668 -1.0329 32761TIP3 H254858 8.175 9.946 8.193 1.8697 2.5851 -0.8852 32762TIP3 OH254859 2.278 10.719 3.086 -0.5263 0.6143 0.7602 32762TIP3 H154860 2.207 10.694 3.027 0.1700 2.3243 -0.9130 32762TIP3 H254861 2.252 10.804 3.121 0.1829 0.7410 1.0016 32763TIP3 OH254862 8.087 0.989 1.484 -0.1254 -0.4772 -0.1797 32763TIP3 H154863 8.066 0.917 1.544 -0.2562 0.4330 0.8936 32763TIP3 H254864 8.004 1.013 1.445 -0.6435 0.9693 1.6412 32764TIP3 OH254865 3.025 1.408 8.924 -0.0961 0.4764 0.1524 32764TIP3 H154866 3.002 1.317 8.907 1.4602 0.2868 -1.2690 32764TIP3 H254867 2.983 1.457 8.853 -0.6082 0.8185 0.6880 32765TIP3 OH254868 5.001 9.370 0.928 0.5773 0.2095 0.2722 32765TIP3 H154869 4.984 9.349 0.836 1.9241 -0.5259 0.1649 32765TIP3 H254870 4.953 9.451 0.943 -1.0745 -0.5586 -0.5788 32766TIP3 OH254871 9.918 7.416 10.696 0.7156 0.0526 0.7071 32766TIP3 H154872 9.860 7.344 10.722 1.3637 -0.3194 1.1530 32766TIP3 H254873 9.958 7.445 10.778 0.2227 1.1493 0.5806 32767TIP3 OH254874 3.600 0.994 8.266 0.3628 -0.1984 -0.2957 32767TIP3 H154875 3.581 1.014 8.174 0.2913 0.0116 -0.2369 32767TIP3 H254876 3.694 0.978 8.268 0.2754 -0.7784 -0.5071 32768TIP3 OH254877 4.401 2.101 2.906 0.3339 0.4296 0.1128 32768TIP3 H154878 4.355 2.057 2.978 -1.6198 2.6646 0.3444 32768TIP3 H254879 4.343 2.090 2.831 1.5832 -0.4664 -0.7560 32769TIP3 OH254880 6.822 6.614 4.665 -0.1388 -0.3921 -0.8142 32769TIP3 H154881 6.735 6.620 4.706 -1.3978 -2.2585 -2.9358 32769TIP3 H254882 6.856 6.530 4.695 -0.0297 -0.6610 -1.6760 32770TIP3 OH254883 5.164 9.418 12.934 0.8132 0.2007 0.4588 32770TIP3 H154884 5.097 9.391 12.871 -0.5860 0.4456 1.7751 32770TIP3 H254885 5.188 9.337 12.980 0.0270 0.3916 1.2417 32771TIP3 OH254886 11.299 7.333 4.442 0.4879 0.2674 0.9510 32771TIP3 H154887 11.354 7.368 4.513 -1.1668 1.4387 1.7317 32771TIP3 H254888 11.359 7.282 4.389 2.0696 0.4169 2.4755 32772TIP3 OH254889 11.393 10.800 0.146 0.4040 0.0232 0.2826 32772TIP3 H154890 11.422 10.722 0.193 -1.0906 -0.9528 -0.3134 32772TIP3 H254891 11.319 10.833 0.197 0.1973 0.2798 -0.1701 32773TIP3 OH254892 11.219 7.374 12.107 -0.2124 0.1473 0.1184 32773TIP3 H154893 11.189 7.339 12.023 -1.0556 0.5015 0.2593 32773TIP3 H254894 11.311 7.395 12.093 -0.3353 0.1771 -0.7103 32774TIP3 OH254895 6.675 0.483 10.265 0.3544 -0.4745 0.2984 32774TIP3 H154896 6.699 0.469 10.174 -3.5091 -2.0772 -0.6687 32774TIP3 H254897 6.613 0.556 10.263 1.3165 0.4629 1.9221 32775TIP3 OH254898 3.484 4.796 9.316 0.7447 -0.0291 -0.3636 32775TIP3 H154899 3.520 4.811 9.228 -1.5121 -1.7900 -1.7190 32775TIP3 H254900 3.421 4.725 9.304 -1.5140 1.3405 2.2121 32776TIP3 OH254901 4.143 9.399 4.154 0.2248 -0.5251 0.6534 32776TIP3 H154902 4.101 9.384 4.070 -0.6180 0.6026 0.8502 32776TIP3 H254903 4.231 9.430 4.131 -0.0129 -0.1819 0.1848 32777TIP3 OH254904 2.189 9.434 3.392 -0.0690 0.4228 0.0708 32777TIP3 H154905 2.284 9.427 3.392 0.1455 2.7322 -0.0889 32777TIP3 H254906 2.165 9.445 3.485 -0.4797 -2.6164 0.4242 32778TIP3 OH254907 4.149 9.820 9.872 0.2901 -0.0893 -0.5768 32778TIP3 H154908 4.176 9.749 9.813 -2.6685 0.2205 -2.4743 32778TIP3 H254909 4.111 9.774 9.948 -1.2017 -0.6070 -1.5915 32779TIP3 OH254910 2.599 0.249 1.606 -0.7150 0.5762 0.1493 32779TIP3 H154911 2.513 0.288 1.591 -0.4342 1.2284 0.2073 32779TIP3 H254912 2.622 0.209 1.522 -0.1597 2.2359 -0.5303 32780TIP3 OH254913 7.208 4.832 11.876 0.4934 0.4968 -0.5601 32780TIP3 H154914 7.302 4.816 11.866 0.5799 1.0723 -0.6784 32780TIP3 H254915 7.196 4.923 11.849 -0.0341 0.5545 -0.1362 32781TIP3 OH254916 10.371 11.288 1.376 0.6736 0.0564 -0.0456 32781TIP3 H154917 10.352 11.382 1.382 -0.4923 -0.2015 0.5029 32781TIP3 H254918 10.456 11.284 1.333 0.1368 1.3218 -1.3099 32782TIP3 OH254919 11.432 11.062 9.392 0.8472 0.7767 0.4260 32782TIP3 H154920 11.502 11.004 9.421 -0.3021 -1.5812 -1.1764 32782TIP3 H254921 11.449 11.076 9.299 -1.5905 -1.3516 -0.4951 32783TIP3 OH254922 6.302 0.600 3.767 0.1456 0.2692 0.2659 32783TIP3 H154923 6.352 0.575 3.690 -2.1727 0.6998 -1.4868 32783TIP3 H254924 6.302 0.522 3.823 1.3568 -0.2430 -0.4067 32784TIP3 OH254925 1.005 6.795 4.438 -0.0256 -0.4241 -0.2191 32784TIP3 H154926 0.925 6.746 4.457 0.3901 -1.7389 -1.6664 32784TIP3 H254927 1.042 6.752 4.361 1.1338 1.2933 -0.6788 32785TIP3 OH254928 9.765 8.898 1.092 0.2366 0.4516 0.4296 32785TIP3 H154929 9.813 8.840 1.032 0.1169 1.4616 -0.6910 32785TIP3 H254930 9.788 8.867 1.179 0.5773 -0.9459 -0.1302 32786TIP3 OH254931 3.268 10.989 1.840 -0.2813 -0.1468 -1.0775 32786TIP3 H154932 3.309 11.014 1.757 -0.8938 5.1091 -0.1484 32786TIP3 H254933 3.340 10.982 1.902 -0.0863 -0.8331 -1.3718 32787TIP3 OH254934 11.781 5.452 0.400 -0.1456 -0.1023 0.2555 32787TIP3 H154935 11.835 5.383 0.359 -0.0094 -0.2263 0.6387 32787TIP3 H254936 11.734 5.492 0.327 0.9421 0.4330 -0.1742 32788TIP3 OH254937 3.340 5.976 11.879 -0.3556 0.2073 -0.1008 32788TIP3 H154938 3.310 5.948 11.792 -1.1431 -0.5727 0.4005 32788TIP3 H254939 3.259 5.981 11.931 0.3086 -1.7126 1.2380 32789TIP3 OH254940 7.142 0.211 4.632 0.0528 0.0722 0.5851 32789TIP3 H154941 7.102 0.126 4.648 1.6048 -0.8590 -0.2990 32789TIP3 H254942 7.233 0.192 4.612 0.2235 1.8653 -0.5785 32790TIP3 OH254943 5.495 8.118 9.665 -0.2884 0.4945 -0.4500 32790TIP3 H154944 5.446 8.127 9.748 -0.4128 -0.8628 -0.3555 32790TIP3 H254945 5.452 8.045 9.620 -0.6312 1.6206 -2.0283 32791TIP3 OH254946 5.903 7.789 11.663 0.2360 0.9411 0.0187 32791TIP3 H154947 5.835 7.849 11.632 0.3557 0.8423 -0.4365 32791TIP3 H254948 5.933 7.743 11.584 -1.4743 -1.4138 0.6346 32792TIP3 OH254949 5.743 4.716 10.085 0.6564 0.3872 -0.0494 32792TIP3 H154950 5.748 4.713 9.990 1.1916 -0.1751 -0.0116 32792TIP3 H254951 5.712 4.628 10.110 2.0435 -0.0104 0.3698 32793TIP3 OH254952 10.827 1.264 11.440 -0.3328 0.7086 0.3317 32793TIP3 H154953 10.773 1.193 11.474 0.0925 -0.2917 -1.0136 32793TIP3 H254954 10.824 1.331 11.509 -0.8337 -0.5517 1.5865 32794TIP3 OH254955 3.464 1.824 0.986 -0.1597 0.3160 0.0112 32794TIP3 H154956 3.403 1.825 0.912 -1.1676 -1.7858 0.7148 32794TIP3 H254957 3.551 1.831 0.947 -0.6114 -1.7311 -1.4931 32795TIP3 OH254958 11.127 4.475 0.199 0.0216 -0.0585 0.1986 32795TIP3 H154959 11.200 4.495 0.258 -0.3698 -0.4093 0.8054 32795TIP3 H254960 11.065 4.547 0.212 -0.4866 -0.6101 0.9158 32796TIP3 OH254961 3.170 6.340 3.367 -0.6791 0.3030 -0.2834 32796TIP3 H154962 3.112 6.384 3.429 -1.1283 1.4274 -1.4735 32796TIP3 H254963 3.158 6.247 3.385 -0.7685 0.6007 1.3330 32797TIP3 OH254964 3.239 7.545 0.141 -0.4593 -0.1936 0.1262 32797TIP3 H154965 3.165 7.603 0.161 -2.3109 -2.7102 1.0405 32797TIP3 H254966 3.237 7.479 0.209 3.0262 -0.1237 0.4512 32798TIP3 OH254967 7.337 4.231 3.245 -0.2030 -0.7244 0.1632 32798TIP3 H154968 7.301 4.174 3.312 0.6917 -1.4722 0.0401 32798TIP3 H254969 7.335 4.177 3.165 0.9585 -0.7237 0.1159 32799TIP3 OH254970 2.660 2.550 3.318 -0.9033 -0.2179 -0.2712 32799TIP3 H154971 2.666 2.644 3.302 0.5464 0.0984 1.7240 32799TIP3 H254972 2.722 2.511 3.256 -1.3722 0.1371 -0.9753 32800TIP3 OH254973 2.786 10.146 9.210 -0.2621 -0.1287 -0.0964 32800TIP3 H154974 2.868 10.096 9.212 1.0260 1.7285 -1.8260 32800TIP3 H254975 2.806 10.222 9.156 -2.6571 1.3109 0.8785 32801TIP3 OH254976 6.110 8.883 4.576 0.4438 0.3233 -0.1399 32801TIP3 H154977 6.018 8.910 4.569 0.2984 -0.1069 0.0872 32801TIP3 H254978 6.119 8.813 4.512 0.4443 -0.0749 0.2905 32802TIP3 OH254979 0.071 9.799 0.833 0.6224 0.0159 -0.7997 32802TIP3 H154980 0.002 9.860 0.859 0.1807 -0.5966 -0.5008 32802TIP3 H254981 0.152 9.841 0.860 0.1516 -1.0690 2.6862 32803TIP3 OH254982 2.909 8.202 2.106 -0.4592 -0.2970 0.1960 32803TIP3 H154983 2.855 8.219 2.029 -1.0616 3.9066 1.3135 32803TIP3 H254984 2.989 8.252 2.091 0.4843 -1.4115 1.2986 32804TIP3 OH254985 4.500 8.873 0.493 0.2770 -0.0991 -0.9971 32804TIP3 H154986 4.408 8.854 0.479 -0.1045 1.9424 -1.5785 32804TIP3 H254987 4.501 8.942 0.560 1.3465 0.1164 -1.2124 32805TIP3 OH254988 8.704 9.203 12.274 0.5068 0.3965 0.0098 32805TIP3 H154989 8.708 9.163 12.360 1.1005 0.8072 0.1776 32805TIP3 H254990 8.622 9.171 12.236 0.2099 0.2732 0.7514 32806TIP3 OH254991 6.257 4.389 3.888 0.2279 0.0724 -0.2039 32806TIP3 H154992 6.316 4.373 3.961 -0.0480 0.9835 0.2281 32806TIP3 H254993 6.289 4.331 3.819 1.0104 -0.1821 0.3553 32807TIP3 OH254994 3.711 2.181 11.426 0.7701 -0.0195 -0.0966 32807TIP3 H154995 3.780 2.193 11.491 1.1983 -1.9891 -0.1120 32807TIP3 H254996 3.751 2.209 11.344 1.1084 0.0905 0.1031 32808TIP3 OH254997 6.158 1.235 7.786 0.0510 0.2885 0.2047 32808TIP3 H154998 6.248 1.225 7.816 2.0747 0.1086 -4.9108 32808TIP3 H254999 6.144 1.329 7.780 -1.1429 0.3946 3.2225 32809TIP3 OH255000 9.125 1.675 11.908 -0.0809 -0.2894 0.0504 32809TIP3 H155001 9.098 1.696 11.998 -0.7260 0.2637 -0.2639 32809TIP3 H255002 9.124 1.580 11.904 -0.4331 -0.3077 0.5151 32810TIP3 OH255003 10.663 8.780 3.545 -0.1378 0.2971 0.2844 32810TIP3 H155004 10.587 8.776 3.604 0.7587 2.0995 1.6870 32810TIP3 H255005 10.637 8.843 3.478 -0.0753 0.5087 0.4590 32811TIP3 OH255006 8.193 2.703 4.099 0.1864 -0.1611 0.3868 32811TIP3 H155007 8.131 2.777 4.101 -0.4597 -0.7170 1.3830 32811TIP3 H255008 8.169 2.654 4.020 0.1564 0.2962 0.1075 32812TIP3 OH255009 6.517 3.633 10.685 0.2190 -1.3276 -0.0438 32812TIP3 H155010 6.461 3.597 10.754 -0.2050 0.0273 0.3710 32812TIP3 H255011 6.586 3.569 10.674 0.2798 -1.6049 1.6462 32813TIP3 OH255012 1.625 10.215 1.577 -0.8651 -0.4158 -0.5949 32813TIP3 H155013 1.549 10.240 1.630 0.1816 -0.8780 1.2243 32813TIP3 H255014 1.620 10.272 1.500 -1.0063 2.3144 1.2631 32814TIP3 OH255015 7.320 9.459 13.144 0.2482 -0.0163 0.0469 32814TIP3 H155016 7.352 9.371 13.123 2.0414 0.5548 0.1996 32814TIP3 H255017 7.248 9.445 13.206 1.4715 -1.3548 1.2418 32815TIP3 OH255018 4.340 2.053 11.444 0.3490 0.3904 0.1340 32815TIP3 H155019 4.350 2.136 11.490 -0.6454 -0.6347 2.3428 32815TIP3 H255020 4.245 2.038 11.443 0.3047 0.4274 -2.4743 32816TIP3 OH255021 4.611 6.302 0.864 -0.1358 0.3232 0.2318 32816TIP3 H155022 4.629 6.302 0.770 -1.5220 -1.2945 -0.0870 32816TIP3 H255023 4.538 6.362 0.875 -0.3578 0.0692 0.1692 32817TIP3 OH255024 8.496 10.893 0.206 0.1538 -0.5561 -0.3914 32817TIP3 H155025 8.565 10.861 0.264 -2.1992 -3.3460 1.1341 32817TIP3 H255026 8.462 10.815 0.163 -1.9893 0.7094 -1.1404 32818TIP3 OH255027 10.650 4.054 11.672 -0.4034 -0.1958 -0.0055 32818TIP3 H155028 10.681 4.090 11.755 2.0587 0.8817 -1.2886 32818TIP3 H255029 10.642 4.130 11.615 -1.0471 -1.0384 -1.0664 32819TIP3 OH255030 7.022 10.614 12.216 -0.4380 -0.1290 0.2527 32819TIP3 H155031 6.998 10.521 12.222 -1.1283 0.0096 -0.1767 32819TIP3 H255032 6.980 10.654 12.293 -0.8505 -0.0415 -0.0106 32820TIP3 OH255033 7.302 3.582 11.876 -0.6633 -0.0636 -0.1223 32820TIP3 H155034 7.377 3.637 11.899 1.5846 -2.5350 -1.0077 32820TIP3 H255035 7.250 3.577 11.957 1.2296 0.0938 1.1726 32821TIP3 OH255036 7.691 10.315 11.286 0.2032 -0.1576 0.1262 32821TIP3 H155037 7.674 10.371 11.210 0.0579 0.1764 0.4042 32821TIP3 H255038 7.606 10.277 11.307 0.5296 -1.5491 -0.8826 32822TIP3 OH255039 10.593 0.799 10.287 -0.0973 0.0143 -0.1426 32822TIP3 H155040 10.589 0.726 10.349 -0.5893 -0.0510 -0.2514 32822TIP3 H255041 10.646 0.767 10.215 -1.1483 -0.5932 -0.6624 32823TIP3 OH255042 0.094 10.682 0.323 -0.1537 0.0546 -0.2326 32823TIP3 H155043 0.048 10.712 0.244 -0.3579 0.5625 0.0699 32823TIP3 H255044 0.070 10.746 0.390 0.3561 -0.1335 0.1375 32824TIP3 OH255045 5.751 0.756 12.486 -0.4649 0.1876 -0.6253 32824TIP3 H155046 5.772 0.700 12.560 -1.0470 -2.0048 -2.0389 32824TIP3 H255047 5.834 0.797 12.462 0.1652 -0.7785 -0.1196 32825TIP3 OH255048 0.051 8.774 12.212 0.2846 -0.2811 -0.1696 32825TIP3 H155049 0.032 8.765 12.118 0.2907 -2.9027 -0.0039 32825TIP3 H255050 0.147 8.771 12.218 0.2898 0.0225 -0.0824 32826TIP3 OH255051 10.765 10.349 12.781 -0.4470 0.3835 0.0986 32826TIP3 H155052 10.755 10.444 12.785 -0.3649 0.3548 1.2213 32826TIP3 H255053 10.846 10.331 12.828 -1.2981 -0.3751 1.3209 32827TIP3 OH255054 5.022 1.224 9.741 0.1726 0.4975 -0.7927 32827TIP3 H155055 4.957 1.155 9.738 -0.0756 0.7004 -0.1470 32827TIP3 H255056 5.105 1.180 9.723 -0.0644 0.1464 -1.0305 32828TIP3 OH255057 3.147 8.529 3.291 -0.9088 0.2414 -0.8208 32828TIP3 H155058 3.216 8.588 3.321 -0.2638 -1.1023 0.3908 32828TIP3 H255059 3.115 8.570 3.210 2.1261 0.2917 -2.1368 32829TIP3 OH255060 10.225 10.573 4.634 -0.3700 -0.3246 -0.6133 32829TIP3 H155061 10.271 10.498 4.596 0.9319 0.0439 0.1866 32829TIP3 H255062 10.238 10.564 4.728 -0.1373 0.9450 -0.5095 32830TIP3 OH255063 8.259 5.840 4.425 0.7602 0.0256 -0.0421 32830TIP3 H155064 8.262 5.878 4.337 -2.1983 1.1274 0.2176 32830TIP3 H255065 8.251 5.916 4.483 -0.5471 -0.7849 0.8888 32831TIP3 OH255066 10.601 5.624 12.374 0.0754 -0.3684 0.6134 32831TIP3 H155067 10.616 5.697 12.313 -2.0495 -1.4832 -1.3877 32831TIP3 H255068 10.573 5.666 12.456 -1.6214 1.1045 -0.6555 32832TIP3 OH255069 3.028 8.700 9.890 0.1405 -0.2907 -0.0313 32832TIP3 H155070 3.001 8.755 9.816 0.1687 1.0508 0.9094 32832TIP3 H255071 2.955 8.707 9.952 0.2032 -1.2328 0.1596 32833TIP3 OH255072 5.506 10.830 11.360 -0.1554 -0.0238 0.1607 32833TIP3 H155073 5.582 10.788 11.320 -0.9114 -1.3520 0.0712 32833TIP3 H255074 5.523 10.923 11.350 0.8152 -0.3049 -1.0754 32834TIP3 OH255075 3.688 9.674 11.718 0.8336 0.3217 0.3594 32834TIP3 H155076 3.751 9.725 11.769 0.3261 0.6855 0.6313 32834TIP3 H255077 3.604 9.717 11.733 0.6730 0.4359 -0.7927 32835TIP3 OH255078 10.848 7.491 9.047 -0.0020 0.0981 0.1934 32835TIP3 H155079 10.942 7.475 9.046 -0.2846 -2.0284 -2.6649 32835TIP3 H255080 10.816 7.443 9.124 0.9431 -1.4347 -0.3419 32836TIP3 OH255081 5.904 0.359 0.956 -0.2810 -0.2615 0.0220 32836TIP3 H155082 5.941 0.366 1.044 0.5976 0.2668 -0.3736 32836TIP3 H255083 5.966 0.405 0.900 -0.9353 -0.4073 -0.8510 32837TIP3 OH255084 7.874 2.632 11.606 0.6321 0.0883 -0.1916 32837TIP3 H155085 7.941 2.627 11.675 2.1793 3.0825 -1.2974 32837TIP3 H255086 7.923 2.622 11.524 -0.4278 1.1432 -0.9933 32838TIP3 OH255087 10.523 2.410 11.145 -0.2909 0.2085 0.3763 32838TIP3 H155088 10.486 2.412 11.056 0.5848 2.0992 0.0091 32838TIP3 H255089 10.452 2.441 11.201 -0.6852 -0.5185 0.3024 32839TIP3 OH255090 0.990 4.725 9.991 0.5834 0.5769 0.4543 32839TIP3 H155091 1.057 4.793 9.998 -0.7659 1.8728 1.2810 32839TIP3 H255092 0.989 4.702 9.898 3.3684 -0.7878 0.6728 32840TIP3 OH255093 0.147 10.919 2.181 -0.8805 -0.0131 -0.0768 32840TIP3 H155094 0.120 10.848 2.124 2.0765 -0.4383 -1.1225 32840TIP3 H255095 0.138 10.883 2.270 -2.6402 -0.4312 -0.4024 32841TIP3 OH255096 6.338 4.626 8.380 -0.9379 0.6064 0.0749 32841TIP3 H155097 6.328 4.712 8.339 0.4607 -0.0386 -1.8051 32841TIP3 H255098 6.283 4.568 8.327 -0.8237 0.1143 0.4879 32842TIP3 OH255099 7.823 4.281 11.124 -0.4922 0.2118 -1.0188 32842TIP3 H155100 7.845 4.220 11.195 -1.5643 -0.2478 -1.0730 32842TIP3 H255101 7.908 4.309 11.091 0.0273 -0.0238 0.0536 32843TIP3 OH255102 9.661 9.870 11.591 -0.8824 0.6845 -0.3888 32843TIP3 H155103 9.574 9.832 11.603 -0.3647 -0.0765 1.1372 32843TIP3 H255104 9.705 9.859 11.675 0.8660 0.6243 -1.2565 32844TIP3 OH255105 0.859 8.879 10.046 0.2346 0.1776 0.3282 32844TIP3 H155106 0.940 8.862 9.997 -1.1004 -0.8472 -1.6629 32844TIP3 H255107 0.794 8.824 10.004 -2.2464 3.2715 -0.2288 32845TIP3 OH255108 0.029 7.219 2.712 -0.4870 -0.0153 0.1172 32845TIP3 H155109 -0.060 7.230 2.676 -0.4213 -0.5206 -0.2124 32845TIP3 H255110 0.085 7.270 2.652 -0.3945 -0.7467 -0.4272 32846TIP3 OH255111 0.597 4.881 8.551 -0.5939 -0.1793 -0.4054 32846TIP3 H155112 0.676 4.860 8.503 0.2593 -3.5969 2.1156 32846TIP3 H255113 0.628 4.904 8.639 -2.3417 -0.3759 0.2999 32847TIP3 OH255114 11.126 4.539 7.802 0.4053 0.0409 -0.1629 32847TIP3 H155115 11.120 4.444 7.793 1.2812 0.0752 -1.2415 32847TIP3 H255116 11.035 4.569 7.792 -0.3926 -0.8517 3.1583 32848TIP3 OH255117 0.727 11.055 9.601 -0.7655 -0.0075 0.7506 32848TIP3 H155118 0.767 11.060 9.514 -2.0202 1.8532 0.2181 32848TIP3 H255119 0.740 10.965 9.628 2.2164 0.0582 -0.1166 32849TIP3 OH255120 4.624 6.606 13.161 -0.4776 -0.5612 -0.2578 32849TIP3 H155121 4.534 6.628 13.184 -0.1563 0.5209 0.0233 32849TIP3 H255122 4.677 6.670 13.207 0.5272 -1.8804 0.5126 32850TIP3 OH255123 5.756 6.658 11.305 -0.4627 -0.8447 -0.4615 32850TIP3 H155124 5.802 6.577 11.325 -0.1678 -0.4674 0.5068 32850TIP3 H255125 5.754 6.663 11.210 0.0228 -1.6979 -0.5226 32851TIP3 OH255126 5.032 8.214 0.214 0.1805 -0.2379 -0.0742 32851TIP3 H155127 4.940 8.197 0.233 0.5973 -0.5421 1.8351 32851TIP3 H255128 5.037 8.309 0.204 -0.1293 -0.0779 1.1531 32852TIP3 OH255129 0.474 6.229 9.289 0.4542 0.6422 -0.3530 32852TIP3 H155130 0.500 6.284 9.362 0.1097 -0.2258 0.4450 32852TIP3 H255131 0.553 6.220 9.236 0.9062 0.6678 0.3136 32853TIP3 OH255132 0.481 10.571 2.036 -0.1336 -0.4151 0.3036 32853TIP3 H155133 0.462 10.517 1.959 -0.1856 -0.2336 0.1886 32853TIP3 H255134 0.574 10.554 2.054 0.4795 1.1685 -1.1061 32854TIP3 OH255135 8.554 10.994 9.410 0.2146 -0.5298 0.1076 32854TIP3 H155136 8.639 10.973 9.448 -0.6278 -0.5391 2.1106 32854TIP3 H255137 8.560 11.086 9.386 0.9278 -0.6491 -0.1796 32855TIP3 OH255138 0.482 2.144 11.475 -0.0506 0.7285 0.6369 32855TIP3 H155139 0.529 2.194 11.542 -1.7404 1.9238 0.9871 32855TIP3 H255140 0.392 2.176 11.479 -0.7293 -0.8636 -0.6078 32856TIP3 OH255141 10.989 5.275 10.029 -1.1043 0.8334 0.8588 32856TIP3 H155142 11.046 5.294 10.103 0.6809 1.2007 -0.5455 32856TIP3 H255143 11.011 5.342 9.964 0.1747 -1.6402 -1.4663 32857TIP3 OH255144 8.019 5.166 12.601 -0.1410 -0.4620 0.5190 32857TIP3 H155145 8.057 5.103 12.539 0.4966 0.4575 -0.0555 32857TIP3 H255146 7.928 5.138 12.611 -0.2762 -0.6202 -0.8722 32858TIP3 OH255147 9.583 1.866 10.618 -0.1965 0.1229 0.2259 32858TIP3 H155148 9.556 1.803 10.685 2.1239 -2.6698 -1.2292 32858TIP3 H255149 9.663 1.829 10.581 -2.0748 0.6496 -5.1421 32859TIP3 OH255150 4.704 2.619 2.852 -0.0506 0.0287 0.2719 32859TIP3 H155151 4.773 2.637 2.916 -0.7101 0.1711 0.9518 32859TIP3 H255152 4.623 2.617 2.903 -0.2997 -2.6026 -0.0820 32860TIP3 OH255153 0.078 7.010 9.418 -0.1535 0.3531 -0.6172 32860TIP3 H155154 0.167 7.045 9.423 -0.7422 2.2273 -2.0546 32860TIP3 H255155 0.076 6.959 9.337 -0.6597 1.2726 -1.2063 32861TIP3 OH255156 10.860 2.694 4.055 0.0527 -0.8041 0.1193 32861TIP3 H155157 10.853 2.777 4.102 -0.0819 -1.3051 1.0169 32861TIP3 H255158 10.953 2.685 4.035 0.3058 -1.1237 1.3387 32862TIP3 OH255159 1.220 6.998 9.207 -0.2563 -0.3754 -0.2194 32862TIP3 H155160 1.227 7.040 9.121 -1.6511 -0.4488 -0.3849 32862TIP3 H255161 1.280 7.049 9.263 -0.9933 1.0864 -0.7006 32863TIP3 OH255162 8.522 5.757 7.943 0.5778 -0.1488 -0.7047 32863TIP3 H155163 8.458 5.827 7.948 -1.2763 -1.5136 -3.2753 32863TIP3 H255164 8.598 5.797 7.901 0.7519 0.9973 0.6069 32864TIP3 OH255165 10.065 8.592 8.957 0.0277 0.0885 -0.1427 32864TIP3 H155166 10.118 8.514 8.976 -0.2746 0.0923 0.7779 32864TIP3 H255167 10.119 8.665 8.987 -0.0704 0.1646 -0.1518 32865TIP3 OH255168 10.117 7.460 0.866 0.0197 -0.3948 -0.2598 32865TIP3 H155169 10.069 7.476 0.785 1.7870 -2.3370 -1.8109 32865TIP3 H255170 10.127 7.547 0.906 0.4122 0.8867 -2.9325 32866TIP3 OH255171 8.887 1.653 12.373 -0.1198 0.2361 -0.0488 32866TIP3 H155172 8.814 1.714 12.385 0.3151 0.5375 1.2983 32866TIP3 H255173 8.884 1.598 12.451 0.2496 -0.6661 -0.6586 32867TIP3 OH255174 3.419 7.739 12.523 0.2585 0.8619 -0.1562 32867TIP3 H155175 3.328 7.763 12.507 -0.6357 -2.5495 -0.9208 32867TIP3 H255176 3.415 7.649 12.555 3.3363 0.9681 0.8649 32868TIP3 OH255177 4.794 6.634 2.467 0.5150 0.6827 0.8381 32868TIP3 H155178 4.809 6.685 2.387 -1.1240 1.1919 0.8240 32868TIP3 H255179 4.724 6.680 2.512 0.5264 -0.3389 1.9363 32869TIP3 OH255180 3.125 10.301 2.992 0.8510 -0.1822 0.3969 32869TIP3 H155181 3.123 10.372 3.056 -1.9908 2.0053 -1.8400 32869TIP3 H255182 3.052 10.244 3.017 -0.3690 0.7652 -0.8569 32870TIP3 OH255183 8.116 7.519 2.545 -0.1739 -0.4077 -0.4164 32870TIP3 H155184 8.100 7.427 2.525 -0.9528 0.0426 -2.0795 32870TIP3 H255185 8.137 7.558 2.460 -0.3355 1.0343 0.1868 32871TIP3 OH255186 9.330 0.081 11.980 -0.2497 -0.1477 -0.5417 32871TIP3 H155187 9.394 0.025 12.024 -0.3201 -0.0415 -0.3027 32871TIP3 H255188 9.341 0.167 12.020 0.5583 0.2669 -1.6201 32872TIP3 OH255189 1.687 6.755 9.053 -0.2564 0.4863 0.3148 32872TIP3 H155190 1.738 6.740 9.133 2.1107 -1.5486 -1.4254 32872TIP3 H255191 1.607 6.704 9.066 1.3606 -2.2250 0.3353 32873TIP3 OH255192 2.748 11.050 11.268 0.3051 0.0015 -0.0556 32873TIP3 H155193 2.672 11.051 11.210 0.4124 0.6206 -0.1989 32873TIP3 H255194 2.723 10.993 11.340 -0.3980 0.4165 0.0336 32874TIP3 OH255195 5.522 1.370 8.057 -0.1522 -0.3459 -0.0373 32874TIP3 H155196 5.448 1.360 8.118 -0.3873 0.9557 -0.0800 32874TIP3 H255197 5.524 1.287 8.009 0.8599 -1.9464 2.5777 32875TIP3 OH255198 5.554 4.965 10.003 0.2254 0.1431 0.4346 32875TIP3 H155199 5.603 4.906 10.060 -0.9825 -0.5732 0.7610 32875TIP3 H255200 5.607 4.972 9.924 1.7525 0.8550 1.4694 32876TIP3 OH255201 0.011 5.988 0.510 0.2656 -0.4509 -0.0577 32876TIP3 H155202 -0.021 6.074 0.481 1.1775 0.0915 0.4919 32876TIP3 H255203 0.104 5.990 0.490 0.1704 -1.6160 -0.7082 32877TIP3 OH255204 3.224 4.426 2.170 0.1386 0.0238 -0.0659 32877TIP3 H155205 3.173 4.372 2.109 0.4735 -0.3568 -0.0175 32877TIP3 H255206 3.315 4.403 2.151 0.2169 -0.8166 1.2385 32878TIP3 OH255207 6.107 4.797 11.295 -1.1225 -0.4099 -0.0044 32878TIP3 H155208 6.083 4.890 11.290 -1.5556 -0.4630 0.9350 32878TIP3 H255209 6.062 4.757 11.220 -0.5533 0.2005 -0.6939 32879TIP3 OH255210 1.778 2.705 9.060 0.6402 -0.6884 -0.1792 32879TIP3 H155211 1.689 2.697 9.093 0.2799 1.4609 -0.4852 32879TIP3 H255212 1.775 2.667 8.972 0.4523 -2.0522 0.3845 32880TIP3 OH255213 0.780 10.416 10.622 0.7852 -0.6591 0.3854 32880TIP3 H155214 0.865 10.383 10.594 -0.0253 -2.9465 0.4289 32880TIP3 H255215 0.799 10.465 10.703 2.0586 -1.1163 0.3849 32881TIP3 OH255216 6.104 5.513 3.539 -0.1449 0.3679 -0.5991 32881TIP3 H155217 6.011 5.498 3.554 -0.0574 -1.3418 -1.6206 32881TIP3 H255218 6.109 5.555 3.453 0.0323 0.4179 -0.5667 32882TIP3 OH255219 5.846 2.883 11.366 -0.0380 -0.0767 -0.0081 32882TIP3 H155220 5.813 2.825 11.435 0.3051 -0.6775 -0.3432 32882TIP3 H255221 5.914 2.935 11.409 0.3711 -0.6456 0.0434 32883TIP3 OH255222 9.838 9.482 9.768 -0.5877 -0.1199 0.5132 32883TIP3 H155223 9.777 9.408 9.779 -0.0557 -0.3996 1.6733 32883TIP3 H255224 9.823 9.511 9.678 -1.0423 -1.4307 0.1382 32884TIP3 OH255225 3.079 6.843 9.025 0.6049 -0.5493 -0.0582 32884TIP3 H155226 3.030 6.918 8.991 0.6661 -0.6541 -0.3779 32884TIP3 H255227 3.165 6.850 8.983 1.3443 0.4156 1.5188 32885TIP3 OH255228 4.627 10.383 10.462 0.2430 -0.0965 -0.6202 32885TIP3 H155229 4.698 10.387 10.398 1.7668 -0.6469 0.9484 32885TIP3 H255230 4.596 10.292 10.458 0.5736 -0.2243 -0.3590 32886TIP3 OH255231 4.354 4.230 10.626 0.1709 0.0473 -0.4215 32886TIP3 H155232 4.272 4.209 10.582 -0.1705 1.2655 -0.4043 32886TIP3 H255233 4.404 4.280 10.561 0.5195 0.0737 -0.1357 32887TIP3 OH255234 11.557 2.106 0.349 -0.2793 0.2550 0.1875 32887TIP3 H155235 11.504 2.184 0.367 -0.1978 0.4233 -0.3043 32887TIP3 H255236 11.580 2.073 0.436 1.2978 1.8676 0.4502 32888TIP3 OH255237 7.334 10.488 11.037 -0.6025 -0.1251 -0.0141 32888TIP3 H155238 7.346 10.421 10.971 -2.0581 0.1138 -0.5715 32888TIP3 H255239 7.240 10.487 11.055 -0.3622 0.4338 1.3935 32889TIP3 OH255240 10.740 10.433 3.234 -0.3005 -0.0677 0.2074 32889TIP3 H155241 10.753 10.433 3.329 0.4987 -0.3623 0.1071 32889TIP3 H255242 10.709 10.345 3.213 -0.1847 -0.0977 0.1613 32890TIP3 OH255243 4.784 7.895 2.143 0.8110 -0.0454 0.1035 32890TIP3 H155244 4.762 7.986 2.160 1.7559 -0.0987 1.9051 32890TIP3 H255245 4.781 7.886 2.048 -1.0443 1.3841 -0.0160 32891TIP3 OH255246 7.447 4.516 9.776 0.2407 -0.3690 0.2000 32891TIP3 H155247 7.470 4.427 9.747 -0.6155 -0.4769 -0.1727 32891TIP3 H255248 7.376 4.543 9.718 1.7196 1.3157 -0.9265 32892TIP3 OH255249 4.163 1.504 0.882 0.6569 0.1444 -0.4780 32892TIP3 H155250 4.154 1.410 0.899 -0.2522 0.4843 1.1759 32892TIP3 H255251 4.112 1.519 0.802 0.5302 -0.7185 -0.5680 32893TIP3 OH255252 1.239 4.126 0.995 -0.5855 -0.5117 0.2827 32893TIP3 H155253 1.200 4.199 1.044 -0.5190 -1.8596 2.4410 32893TIP3 H255254 1.272 4.167 0.915 -2.3251 1.4757 0.4817 32894TIP3 OH255255 5.840 8.456 10.541 0.2067 0.3149 0.0097 32894TIP3 H155256 5.883 8.504 10.470 1.4036 -0.1119 0.4280 32894TIP3 H255257 5.912 8.421 10.593 -0.6228 -1.6333 -0.0759 32895TIP3 OH255258 10.659 0.116 3.579 -0.9573 -0.5327 -0.0725 32895TIP3 H155259 10.654 0.020 3.579 -3.7962 -0.4641 -0.7631 32895TIP3 H255260 10.572 0.145 3.604 0.0963 1.9267 1.0559 32896TIP3 OH255261 3.002 11.401 12.805 -0.1876 0.2955 0.2414 32896TIP3 H155262 3.007 11.483 12.756 -1.8124 0.4650 0.3051 32896TIP3 H255263 3.076 11.350 12.772 -0.9812 0.5430 -2.1466 32897TIP3 OH255264 6.512 5.641 3.189 -0.5840 -0.2131 -0.4537 32897TIP3 H155265 6.523 5.589 3.269 -2.2640 -0.3526 -0.2876 32897TIP3 H255266 6.514 5.577 3.118 1.2194 -0.0572 -0.5812 32898TIP3 OH255267 3.313 10.361 1.913 -0.1802 -0.0307 0.1559 32898TIP3 H155268 3.393 10.405 1.940 0.0312 0.6693 -1.4538 32898TIP3 H255269 3.300 10.292 1.977 2.6406 -1.2499 -0.4474 32899TIP3 OH255270 11.668 2.276 13.183 0.3340 0.1400 -0.2721 32899TIP3 H155271 11.605 2.266 13.112 1.5947 -1.6652 -1.2067 32899TIP3 H255272 11.738 2.330 13.145 -0.6260 2.2823 0.8121 32900TIP3 OH255273 8.853 8.620 11.907 -0.4701 1.2083 -0.1047 32900TIP3 H155274 8.765 8.653 11.890 -0.6644 0.7537 -0.0072 32900TIP3 H255275 8.873 8.651 11.996 -1.1754 -0.0001 0.5103 32901TIP3 OH255276 8.799 0.496 3.590 -0.5589 -0.2089 -0.6904 32901TIP3 H155277 8.872 0.544 3.630 -0.8513 0.1300 -0.5557 32901TIP3 H255278 8.746 0.467 3.664 -0.9677 0.2012 -0.8222 32902TIP3 OH255279 1.826 4.754 10.896 0.2079 0.3273 -0.3739 32902TIP3 H155280 1.876 4.806 10.959 -0.5387 1.1179 -0.4186 32902TIP3 H255281 1.810 4.814 10.823 -0.1297 -0.1592 -0.7033 32903TIP3 OH255282 5.101 9.235 4.537 -0.0579 0.5084 0.2143 32903TIP3 H155283 5.154 9.219 4.615 1.1579 2.1383 -0.2107 32903TIP3 H255284 5.084 9.330 4.539 0.0240 0.5787 -1.4959 32904TIP3 OH255285 0.409 10.677 0.488 -0.1922 0.0379 0.3523 32904TIP3 H155286 0.351 10.601 0.481 0.6938 -0.5524 -1.0969 32904TIP3 H255287 0.388 10.729 0.410 0.3700 0.4469 0.4704 32905TIP3 OH255288 11.080 11.621 9.681 -0.5807 0.3766 0.1122 32905TIP3 H155289 11.171 11.637 9.707 -0.6729 -1.0690 1.5510 32905TIP3 H255290 11.067 11.675 9.603 1.5318 0.5555 -0.1869 32906TIP3 OH255291 1.573 10.316 1.321 -0.3272 0.3705 0.7150 32906TIP3 H155292 1.607 10.379 1.258 1.9351 1.4471 2.8324 32906TIP3 H255293 1.614 10.233 1.296 -1.9042 0.0305 -0.9979 32907TIP3 OH255294 4.808 4.842 1.744 -0.4586 0.6301 -0.2192 32907TIP3 H155295 4.803 4.935 1.721 -1.7230 0.8609 0.9302 32907TIP3 H255296 4.875 4.838 1.812 -2.0609 1.0859 1.4426 32908TIP3 OH255297 7.339 1.719 1.779 0.7509 0.1826 -0.5015 32908TIP3 H155298 7.295 1.651 1.830 0.0984 0.1131 -1.1507 32908TIP3 H255299 7.431 1.711 1.804 0.6639 -0.8604 -0.4722 32909TIP3 OH255300 2.522 6.131 4.651 -0.2238 0.1441 0.0276 32909TIP3 H155301 2.560 6.201 4.705 0.5921 -0.6486 0.5035 32909TIP3 H255302 2.453 6.094 4.705 -0.2991 0.2249 -0.0122 32910TIP3 OH255303 1.215 7.596 12.899 -0.4598 -0.1538 0.4236 32910TIP3 H155304 1.208 7.501 12.908 -1.2426 0.0551 2.6382 32910TIP3 H255305 1.288 7.621 12.956 0.1069 0.5374 -0.5691 32911TIP3 OH255306 4.133 1.842 10.973 -0.0512 -0.3995 -0.4213 32911TIP3 H155307 4.199 1.851 10.905 0.6102 0.7661 0.3381 32911TIP3 H255308 4.091 1.929 10.978 -1.7164 -1.1332 -0.9479 32912TIP3 OH255309 6.823 0.900 4.163 0.0916 0.1148 -0.1974 32912TIP3 H155310 6.784 0.815 4.144 -0.6442 -0.3490 2.7737 32912TIP3 H255311 6.767 0.963 4.119 -0.0404 -0.8591 -1.4824 32913TIP3 OH255312 1.570 4.740 11.865 0.0040 0.0639 0.4010 32913TIP3 H155313 1.630 4.691 11.921 0.1059 0.2106 0.4183 32913TIP3 H255314 1.538 4.675 11.802 0.0533 -0.0512 0.4946 32914TIP3 OH255315 3.503 10.231 12.617 0.2472 0.0485 -0.1847 32914TIP3 H155316 3.593 10.230 12.651 0.2333 -1.0270 -0.1338 32914TIP3 H255317 3.477 10.323 12.620 1.1238 0.2908 0.3914 32915TIP3 OH255318 10.679 7.859 0.831 -0.1782 -0.3063 -0.0498 32915TIP3 H155319 10.736 7.911 0.888 -1.0962 0.8291 -0.1341 32915TIP3 H255320 10.594 7.902 0.837 -0.3587 -0.3040 -2.0895 32916TIP3 OH255321 2.348 3.392 0.759 0.7314 0.1049 0.3171 32916TIP3 H155322 2.308 3.323 0.706 0.5256 -1.0950 1.9564 32916TIP3 H255323 2.290 3.467 0.747 0.5957 -0.1691 -0.9910 32917TIP3 OH255324 7.606 9.486 1.242 -0.4214 -0.1836 0.3355 32917TIP3 H155325 7.673 9.551 1.221 -0.9156 -0.6017 -3.2953 32917TIP3 H255326 7.655 9.411 1.276 0.2804 1.4129 3.1860 32918TIP3 OH255327 3.913 8.168 0.675 0.6746 -0.2159 -0.2126 32918TIP3 H155328 3.842 8.110 0.651 1.4367 -0.9880 -0.6411 32918TIP3 H255329 3.975 8.163 0.602 -0.3838 3.0859 -1.5166 32919TIP3 OH255330 7.725 2.863 0.341 -0.8786 0.1235 -0.2034 32919TIP3 H155331 7.775 2.827 0.414 -0.4774 0.7241 -0.1727 32919TIP3 H255332 7.791 2.902 0.283 -1.2810 0.6978 -0.2910 32920TIP3 OH255333 3.973 1.106 12.747 -0.0894 0.5167 -0.4715 32920TIP3 H155334 3.932 1.170 12.805 -0.2403 -1.1449 1.3445 32920TIP3 H255335 3.944 1.022 12.780 0.4983 -0.5436 -2.4942 32921TIP3 OH255336 4.594 0.331 1.515 0.0893 0.6532 -0.4239 32921TIP3 H155337 4.536 0.257 1.536 -0.6738 1.3503 0.0194 32921TIP3 H255338 4.535 0.397 1.478 0.7729 1.0158 -0.8894 32922TIP3 OH255339 0.050 11.025 9.089 0.0859 0.3998 -0.8383 32922TIP3 H155340 0.111 11.016 9.162 -2.2568 -0.4344 1.1462 32922TIP3 H255341 0.055 10.942 9.042 0.5472 0.3811 -0.7550 32923TIP3 OH255342 6.581 11.276 12.477 0.4275 -0.1432 -0.3963 32923TIP3 H155343 6.596 11.304 12.568 -1.3285 -0.6033 0.0656 32923TIP3 H255344 6.570 11.181 12.483 1.6944 -0.3696 -1.3157 32924TIP3 OH255345 7.525 11.193 11.688 0.4115 -0.0285 0.1580 32924TIP3 H155346 7.577 11.241 11.752 -0.3549 -0.4965 1.1625 32924TIP3 H255347 7.505 11.257 11.620 0.9078 0.5903 0.5837 32925TIP3 OH255348 2.218 7.979 11.794 0.8853 -0.6536 -0.0941 32925TIP3 H155349 2.187 8.070 11.790 -0.3966 -1.0446 0.2477 32925TIP3 H255350 2.283 7.979 11.864 -0.7769 -0.4114 1.5402 32926TIP3 OH255351 2.770 3.276 3.937 -0.3699 -0.1041 -0.2032 32926TIP3 H155352 2.832 3.324 3.991 -0.1616 0.3552 -0.8362 32926TIP3 H255353 2.747 3.337 3.867 1.4331 -1.5626 -2.1841 32927TIP3 OH255354 2.298 6.959 11.698 -0.4579 -0.5165 -0.1391 32927TIP3 H155355 2.268 7.014 11.770 -0.0288 -0.3093 -0.1162 32927TIP3 H255356 2.323 7.020 11.630 0.8563 -0.6366 0.2088 32928TIP3 OH255357 9.209 1.651 0.124 0.2347 -0.1052 -0.1983 32928TIP3 H155358 9.156 1.652 0.204 0.8243 -1.6165 0.2501 32928TIP3 H255359 9.205 1.740 0.091 0.3088 0.6597 1.7397 32929TIP3 OH255360 1.585 2.116 2.758 -0.2755 -0.3354 -0.3981 32929TIP3 H155361 1.651 2.047 2.744 0.8639 0.3019 1.4477 32929TIP3 H255362 1.608 2.153 2.843 -1.6663 1.4625 -0.7623 32930TIP3 OH255363 8.880 0.982 12.981 0.2709 -0.1530 0.0231 32930TIP3 H155364 8.902 1.075 12.984 -0.6546 0.0510 1.3001 32930TIP3 H255365 8.798 0.978 12.931 -0.6503 -0.0532 1.4843 32931TIP3 OH255366 5.607 6.190 12.348 0.3196 -0.0506 -0.3151 32931TIP3 H155367 5.544 6.149 12.407 0.4302 0.1485 -0.0555 32931TIP3 H255368 5.642 6.118 12.296 -1.0177 -0.0216 -1.3207 32932TIP3 OH255369 7.146 7.308 9.723 0.0410 -0.2551 0.2404 32932TIP3 H155370 7.178 7.225 9.688 -1.6280 -1.4327 1.3665 32932TIP3 H255371 7.192 7.318 9.807 0.4196 0.0969 -0.0044 32933TIP3 OH255372 1.451 7.030 1.158 0.4557 0.0746 -0.3423 32933TIP3 H155373 1.472 7.119 1.186 0.4250 0.2282 -0.8008 32933TIP3 H255374 1.387 7.041 1.088 -1.1760 -0.3728 0.9775 32934TIP3 OH255375 6.387 5.679 11.570 0.1601 0.1203 0.5068 32934TIP3 H155376 6.321 5.626 11.524 0.3424 -0.7345 1.1945 32934TIP3 H255377 6.337 5.745 11.617 -0.1478 -0.0105 0.3627 32935TIP3 OH255378 9.185 6.522 1.788 0.0955 -0.0148 0.6996 32935TIP3 H155379 9.244 6.458 1.749 -0.5335 -0.4239 0.3896 32935TIP3 H255380 9.107 6.520 1.731 0.0478 0.9903 0.7080 32936TIP3 OH255381 3.861 7.054 9.073 -0.2694 -0.4338 0.5785 32936TIP3 H155382 3.772 7.037 9.105 -0.5511 0.4145 0.2511 32936TIP3 H255383 3.918 7.024 9.145 -0.8939 1.5616 1.9774 32937TIP3 OH255384 6.123 9.978 10.491 0.6210 0.0560 0.5828 32937TIP3 H155385 6.035 9.977 10.527 -0.1303 1.7188 -1.0658 32937TIP3 H255386 6.141 10.070 10.472 1.6289 -0.5119 -1.6024 32938TIP3 OH255387 10.379 3.435 3.251 -0.2901 -0.0864 -0.2866 32938TIP3 H155388 10.452 3.465 3.197 1.2574 -0.7882 1.3117 32938TIP3 H255389 10.320 3.510 3.255 0.7711 0.8140 -0.9202 32939TIP3 OH255390 4.233 0.940 1.382 -0.4033 0.0902 -0.2453 32939TIP3 H155391 4.259 0.991 1.459 -0.2293 -0.2070 -0.1042 32939TIP3 H255392 4.181 0.868 1.417 1.0866 -1.0192 -0.2149 32940TIP3 OH255393 5.045 4.374 8.636 0.3740 -0.3548 -0.6079 32940TIP3 H155394 5.038 4.382 8.731 -1.5188 0.3097 -0.7489 32940TIP3 H255395 5.124 4.422 8.613 1.1900 -1.0278 0.6679 32941TIP3 OH255396 1.008 9.493 3.691 0.0752 -0.6602 0.0038 32941TIP3 H155397 1.036 9.573 3.736 1.6367 -1.7264 1.0460 32941TIP3 H255398 0.916 9.507 3.672 -0.5936 0.1078 3.1721 32942TIP3 OH255399 3.077 5.124 12.464 0.8919 -0.2217 0.3123 32942TIP3 H155400 3.140 5.058 12.491 0.9983 -0.4239 -0.3959 32942TIP3 H255401 3.059 5.103 12.372 -1.2259 -0.9924 0.8516 32943TIP3 OH255402 2.349 2.012 12.723 -0.2735 0.1501 0.1448 32943TIP3 H155403 2.343 2.103 12.750 -1.9160 0.3126 -0.6425 32943TIP3 H255404 2.399 2.014 12.642 1.5342 0.0671 1.2017 32944TIP3 OH255405 0.171 9.992 10.906 0.0083 0.6611 0.2147 32944TIP3 H155406 0.257 9.985 10.864 -0.0194 0.5936 0.1690 32944TIP3 H255407 0.172 9.926 10.975 -0.3994 -0.0691 -0.4669 32945TIP3 OH255408 3.403 9.358 13.089 0.0008 0.7082 0.7081 32945TIP3 H155409 3.328 9.363 13.149 0.6532 -1.1428 1.7910 32945TIP3 H255410 3.479 9.378 13.144 0.7448 -2.1896 0.9248 32946TIP3 OH255411 2.276 2.245 2.708 -0.0604 -0.2887 -0.0227 32946TIP3 H155412 2.319 2.176 2.758 -1.6134 -0.4847 1.0835 32946TIP3 H255413 2.336 2.319 2.714 0.0941 -0.5191 1.5697 32947TIP3 OH255414 3.258 3.951 2.398 -0.1222 -0.1983 0.0147 32947TIP3 H155415 3.216 3.865 2.402 -5.3793 2.0228 1.3848 32947TIP3 H255416 3.199 4.004 2.344 2.9190 2.6263 -0.8522 32948TIP3 OH255417 2.630 10.399 1.570 -0.4992 0.0877 -0.3005 32948TIP3 H155418 2.714 10.353 1.562 -1.5836 -1.9416 -0.5166 32948TIP3 H255419 2.590 10.362 1.649 -0.5068 2.2572 0.7703 32949TIP3 OH255420 6.912 1.475 8.871 -0.1767 0.3128 -0.0030 32949TIP3 H155421 6.999 1.471 8.833 -0.1272 0.2323 0.1146 32949TIP3 H255422 6.886 1.383 8.882 -0.8047 0.3257 -1.2170 32950TIP3 OH255423 3.874 6.680 8.640 -0.2737 -0.5875 -0.3872 32950TIP3 H155424 3.899 6.770 8.620 -0.0646 -0.8682 -1.4691 32950TIP3 H255425 3.787 6.671 8.602 -1.2069 -0.2456 1.5330 32951TIP3 OH255426 3.799 11.595 4.893 -0.0657 -0.4629 0.2966 32951TIP3 H155427 3.760 11.682 4.887 -2.7815 -1.5740 0.6058 32951TIP3 H255428 3.773 11.562 4.979 0.5305 -1.7777 0.0067 32952TIP3 OH255429 10.901 5.081 1.907 0.0222 -0.0422 0.1448 32952TIP3 H155430 10.923 5.164 1.865 1.2549 0.2159 1.2581 32952TIP3 H255431 10.916 5.015 1.839 -0.9810 0.6174 -0.7524 32953TIP3 OH255432 7.759 6.186 2.506 0.7437 0.1656 -0.4241 32953TIP3 H155433 7.780 6.261 2.562 0.5872 0.1991 -0.4117 32953TIP3 H255434 7.679 6.212 2.460 -1.3576 -1.3764 2.1423 32954TIP3 OH255435 1.473 11.528 8.824 0.2480 -0.2113 0.1027 32954TIP3 H155436 1.558 11.506 8.784 -1.0069 0.2949 -3.1423 32954TIP3 H255437 1.443 11.604 8.774 -0.7943 1.6131 3.2492 32955TIP3 OH255438 3.636 7.904 11.041 -0.3589 -0.0403 0.4374 32955TIP3 H155439 3.643 7.823 11.092 1.2234 -0.0175 0.2861 32955TIP3 H255440 3.706 7.898 10.977 -2.2302 -0.0228 -1.7500 32956TIP3 OH255441 1.928 9.419 1.425 0.4539 -0.4506 -0.3008 32956TIP3 H155442 1.945 9.507 1.391 1.3371 -0.0326 1.1206 32956TIP3 H255443 1.856 9.386 1.371 -1.4332 1.9973 0.5284 32957TIP3 OH255444 5.939 4.842 0.155 -0.1238 0.4039 -0.4221 32957TIP3 H155445 6.014 4.826 0.212 -1.2838 1.4941 1.5025 32957TIP3 H255446 5.882 4.899 0.206 -1.9344 0.2065 -2.1232 32958TIP3 OH255447 11.799 8.122 11.962 -0.7149 0.0596 -0.5101 32958TIP3 H155448 11.764 8.055 11.903 -0.3115 0.2500 -0.9758 32958TIP3 H255449 11.729 8.187 11.969 -1.9584 -1.3771 1.6078 32959TIP3 OH255450 6.631 11.364 0.266 -0.1966 0.4944 -0.2224 32959TIP3 H155451 6.650 11.423 0.339 3.6202 -0.5886 -0.1196 32959TIP3 H255452 6.665 11.279 0.294 -1.9169 -0.8456 -1.9189 32960TIP3 OH255453 7.265 11.171 10.804 -0.3753 0.2764 -0.3865 32960TIP3 H155454 7.173 11.171 10.829 -0.2795 -0.0750 -0.0231 32960TIP3 H255455 7.264 11.154 10.710 -0.6460 -0.7478 -0.2100 32961TIP3 OH255456 4.163 5.169 11.038 0.5379 0.0364 -0.4282 32961TIP3 H155457 4.235 5.106 11.045 -0.0540 -0.7628 -1.3021 32961TIP3 H255458 4.179 5.215 10.956 -0.7852 -1.2791 -1.4877 32962TIP3 OH255459 4.022 1.268 9.141 0.1085 -0.5352 0.6218 32962TIP3 H155460 3.962 1.211 9.094 2.1985 -1.2362 -1.4114 32962TIP3 H255461 4.064 1.211 9.205 0.5143 -0.7287 0.1910 32963TIP3 OH255462 1.361 7.532 9.851 0.0918 0.5135 -0.2945 32963TIP3 H155463 1.309 7.491 9.782 -0.7829 1.7689 -0.4081 32963TIP3 H255464 1.325 7.497 9.932 0.3930 -0.1250 -0.4312 32964TIP3 OH255465 8.134 10.852 1.875 0.4442 -0.3571 -0.3286 32964TIP3 H155466 8.213 10.801 1.859 1.5201 1.5180 -1.4065 32964TIP3 H255467 8.165 10.942 1.885 -1.5456 0.4565 -0.8789 32965TIP3 OH255468 1.736 7.024 0.833 -0.2703 -0.6604 -0.1843 32965TIP3 H155469 1.641 7.014 0.839 -0.0917 -3.6560 -0.7521 32965TIP3 H255470 1.762 7.064 0.916 -2.1434 2.2083 -0.8333 32966TIP3 OH255471 11.398 11.781 8.718 0.0159 -0.0719 0.8626 32966TIP3 H155472 11.398 11.877 8.712 2.2934 -0.0864 -0.6982 32966TIP3 H255473 11.462 11.761 8.786 -0.9274 -0.4879 1.6369 32967TIP3 OH255474 10.954 8.717 7.593 0.1787 -0.5518 0.1310 32967TIP3 H155475 11.027 8.713 7.655 -0.8733 -1.1591 1.3557 32967TIP3 H255476 10.887 8.659 7.630 -0.2307 -1.4828 -1.9142 32968TIP3 OH255477 11.426 8.654 12.415 -0.7053 -0.2328 0.0390 32968TIP3 H155478 11.458 8.725 12.359 -0.6712 0.5922 1.0831 32968TIP3 H255479 11.488 8.582 12.400 -0.1602 0.2923 -0.2863 32969TIP3 OH255480 9.377 11.556 1.603 -0.0867 0.1781 0.3195 32969TIP3 H155481 9.386 11.646 1.635 2.2290 0.2681 -0.4244 32969TIP3 H255482 9.298 11.523 1.646 0.1399 1.8925 2.1876 32970TIP3 OH255483 7.109 3.991 2.487 -0.3861 -0.0216 -0.0284 32970TIP3 H155484 7.068 4.013 2.570 0.8309 0.0853 0.5618 32970TIP3 H255485 7.089 3.898 2.474 1.2082 -0.6260 1.4734 32971TIP3 OH255486 10.386 4.543 8.889 -0.1024 -0.0239 -0.0914 32971TIP3 H155487 10.433 4.462 8.909 1.7728 1.7177 3.5843 32971TIP3 H255488 10.443 4.590 8.829 -0.9565 -1.1220 -1.8287 32972TIP3 OH255489 2.982 7.519 9.575 0.4456 0.2708 -0.0558 32972TIP3 H155490 2.960 7.442 9.628 2.4913 0.1903 0.7686 32972TIP3 H255491 2.928 7.510 9.496 -1.5920 -0.3868 1.3126 32973TIP3 OH255492 6.272 9.256 9.098 0.6250 0.6329 -0.2249 32973TIP3 H155493 6.289 9.166 9.071 1.1725 0.3473 1.0132 32973TIP3 H255494 6.347 9.306 9.065 0.5364 0.5701 -0.5301 32974TIP3 OH255495 10.647 6.758 12.431 0.2805 -0.0496 -0.8436 32974TIP3 H155496 10.663 6.789 12.520 -1.1490 0.2291 -0.6695 32974TIP3 H255497 10.636 6.838 12.379 -1.3467 -0.2034 -0.7851 32975TIP3 OH255498 0.878 5.764 11.312 0.2620 -0.6423 0.1799 32975TIP3 H155499 0.944 5.736 11.375 0.1022 1.7820 1.5897 32975TIP3 H255500 0.805 5.795 11.366 0.2884 1.9580 -1.0781 32976TIP3 OH255501 5.768 0.948 3.154 -0.6294 0.4104 -0.2302 32976TIP3 H155502 5.821 0.879 3.114 -0.7469 1.2600 -1.9638 32976TIP3 H255503 5.772 0.930 3.248 -0.1896 -1.5906 -0.5881 32977TIP3 OH255504 8.991 7.495 2.696 -0.3210 0.1533 -0.1361 32977TIP3 H155505 8.935 7.556 2.744 -0.8186 0.0870 -0.6280 32977TIP3 H255506 9.069 7.485 2.752 -0.5135 0.7422 0.2437 32978TIP3 OH255507 10.847 0.050 12.401 0.4882 0.3146 -0.5118 32978TIP3 H155508 10.803 0.108 12.338 2.7627 1.2915 -1.3000 32978TIP3 H255509 10.885 -0.019 12.347 -0.9748 -1.2006 0.2861 32979TIP3 OH255510 0.028 8.304 10.627 -0.5150 -0.6141 -0.0461 32979TIP3 H155511 0.015 8.251 10.548 -2.3414 -0.2364 -0.0315 32979TIP3 H255512 0.029 8.240 10.698 -1.4168 -0.7555 -0.1513 32980TIP3 OH255513 4.374 4.863 2.527 -0.2684 -0.3078 0.2987 32980TIP3 H155514 4.453 4.914 2.509 -1.2309 0.6854 -1.4095 32980TIP3 H255515 4.303 4.915 2.488 -1.5580 -1.9185 0.4028 32981TIP3 OH255516 1.846 4.193 9.312 -0.1136 -0.2621 0.0389 32981TIP3 H155517 1.893 4.251 9.372 0.5743 -0.0916 -0.6427 32981TIP3 H255518 1.860 4.105 9.348 0.2879 -0.1611 0.1431 32982TIP3 OH255519 6.202 8.714 10.245 0.1596 -0.0420 0.4839 32982TIP3 H155520 6.164 8.750 10.165 -0.4256 0.3108 0.9220 32982TIP3 H255521 6.266 8.780 10.273 1.6789 -0.9465 -0.6424 32983TIP3 OH255522 10.146 6.218 8.527 -0.3585 0.1021 0.4366 32983TIP3 H155523 10.197 6.251 8.600 -1.4283 0.3405 1.0934 32983TIP3 H255524 10.166 6.124 8.525 0.3280 0.2430 0.4934 32984TIP3 OH255525 8.985 1.973 0.918 -0.1939 0.0938 -0.5736 32984TIP3 H155526 8.927 2.030 0.868 -0.0715 0.8458 0.1268 32984TIP3 H255527 9.068 2.020 0.923 0.1104 -0.4398 -0.5495 32985TIP3 OH255528 4.488 4.481 11.944 0.1666 0.4682 0.5517 32985TIP3 H155529 4.507 4.558 11.997 -1.0168 0.0264 1.6795 32985TIP3 H255530 4.443 4.515 11.867 0.9666 1.0198 0.3160 32986TIP3 OH255531 9.141 7.712 2.292 0.1375 0.4906 0.1285 32986TIP3 H155532 9.164 7.634 2.242 -1.4466 0.6913 -1.0049 32986TIP3 H255533 9.182 7.784 2.243 -0.2472 0.5602 -0.0949 32987TIP3 OH255534 8.676 6.131 8.957 -0.2057 0.2606 -0.0366 32987TIP3 H155535 8.769 6.112 8.970 -0.8041 -3.3041 0.0943 32987TIP3 H255536 8.630 6.062 9.006 -2.9800 2.0310 0.1347 32988TIP3 OH255537 0.733 0.182 3.638 -0.8235 -0.3174 0.5607 32988TIP3 H155538 0.808 0.122 3.638 1.5037 2.3687 -0.4839 32988TIP3 H255539 0.748 0.240 3.563 -2.9256 1.5611 1.4622 32989TIP3 OH255540 5.077 5.004 3.043 0.1763 -0.2633 0.3319 32989TIP3 H155541 5.142 4.935 3.058 0.8715 0.1997 -0.4749 32989TIP3 H255542 5.074 5.052 3.126 2.7967 1.2812 -0.3450 32990TIP3 OH255543 0.752 0.975 9.017 -0.3403 0.3879 -0.5793 32990TIP3 H155544 0.757 1.005 9.108 -0.7108 -3.0705 0.7196 32990TIP3 H255545 0.720 1.051 8.968 2.5940 3.2759 1.5933 32991TIP3 OH255546 4.192 0.686 10.920 -0.0068 0.2991 -0.3960 32991TIP3 H155547 4.109 0.712 10.959 -0.2170 -1.5083 0.4486 32991TIP3 H255548 4.206 0.749 10.849 -1.9020 0.8566 -0.3197 32992TIP3 OH255549 8.669 3.495 1.227 -0.1024 0.1648 0.7315 32992TIP3 H155550 8.642 3.577 1.187 -1.2590 0.3860 1.9118 32992TIP3 H255551 8.594 3.468 1.281 0.4558 -1.3801 0.7978 32993TIP3 OH255552 5.137 3.675 9.195 -0.2434 -0.0967 -0.3806 32993TIP3 H155553 5.231 3.690 9.203 0.5071 -3.5671 -1.1939 32993TIP3 H255554 5.116 3.702 9.106 -0.3188 1.5866 0.0964 32994TIP3 OH255555 0.002 5.505 9.860 0.6757 0.2195 -0.1948 32994TIP3 H155556 -0.029 5.578 9.915 -1.0119 0.1558 -0.9857 32994TIP3 H255557 0.050 5.547 9.789 -0.1844 0.5785 -0.5803 32995TIP3 OH255558 4.128 2.988 11.071 -0.1204 -0.1137 0.5230 32995TIP3 H155559 4.059 3.042 11.032 -0.0602 -0.4349 -0.0368 32995TIP3 H255560 4.083 2.936 11.137 -0.3185 0.0662 0.5306 32996TIP3 OH255561 7.972 9.671 1.807 -0.0813 0.3060 0.5574 32996TIP3 H155562 8.042 9.674 1.872 0.5236 2.5594 -0.1054 32996TIP3 H255563 7.974 9.757 1.765 -1.4976 -0.5111 -1.3578 32997TIP3 OH255564 9.512 6.523 1.791 0.5545 -0.1945 -0.1237 32997TIP3 H155565 9.483 6.610 1.762 1.0132 -0.0608 -0.1884 32997TIP3 H255566 9.577 6.542 1.859 0.4926 -0.4914 0.0185 32998TIP3 OH255567 2.230 4.163 10.079 0.0012 -0.9039 -0.2477 32998TIP3 H155568 2.315 4.122 10.062 -0.5569 -1.6391 -1.4158 32998TIP3 H255569 2.174 4.090 10.105 -0.5176 -0.5735 -0.4446 32999TIP3 OH255570 11.301 9.138 9.372 -0.6167 0.4297 -0.1905 32999TIP3 H155571 11.234 9.157 9.437 -2.2492 1.7007 -2.1192 32999TIP3 H255572 11.265 9.066 9.321 0.4103 -0.2122 -0.0244 33000TIP3 OH255573 5.197 6.304 1.679 -0.0410 0.2967 -0.2266 33000TIP3 H155574 5.217 6.294 1.772 1.7975 1.1147 -0.4933 33000TIP3 H255575 5.192 6.214 1.646 -0.1886 0.0098 0.5549 33001TIP3 OH255576 5.259 4.434 1.015 -0.3425 0.1818 -0.0384 33001TIP3 H155577 5.260 4.483 0.933 -2.2284 0.7148 0.2198 33001TIP3 H255578 5.167 4.419 1.033 0.1187 -3.5320 -0.1047 33002TIP3 OH255579 3.765 5.159 3.305 -0.1807 -0.1689 0.2995 33002TIP3 H155580 3.731 5.231 3.358 0.4958 -0.9486 1.8597 33002TIP3 H255581 3.857 5.181 3.290 -0.8863 1.2481 -2.7310 33003TIP3 OH255582 7.876 5.886 10.974 -0.9924 -0.1564 0.2900 33003TIP3 H155583 7.925 5.892 11.056 -1.9101 1.6853 0.7555 33003TIP3 H255584 7.919 5.815 10.926 2.1537 1.3590 0.6272 33004TIP3 OH255585 5.496 10.037 3.419 -0.1950 -0.2865 0.5953 33004TIP3 H155586 5.542 9.989 3.488 0.9883 0.1287 0.1057 33004TIP3 H255587 5.564 10.086 3.374 -0.9574 -0.4997 -0.8363 33005TIP3 OH255588 7.385 5.479 1.594 0.6544 -0.3857 0.1072 33005TIP3 H155589 7.453 5.418 1.564 0.9463 -0.6856 1.3437 33005TIP3 H255590 7.429 5.564 1.598 0.9837 -0.5866 0.9422 33006TIP3 OH255591 6.558 7.398 11.152 0.4414 -0.4812 -0.4148 33006TIP3 H155592 6.653 7.395 11.155 0.4057 -1.1842 1.6790 33006TIP3 H255593 6.534 7.471 11.208 -0.2641 -1.0315 0.0270 33007TIP3 OH255594 9.289 4.553 1.355 -0.2273 0.6834 -0.5364 33007TIP3 H155595 9.242 4.635 1.342 0.8636 1.3323 -0.4764 33007TIP3 H255596 9.328 4.534 1.269 0.2732 0.7086 -0.3163 33008TIP3 OH255597 2.927 11.519 2.135 -0.2881 0.3609 0.2815 33008TIP3 H155598 3.000 11.526 2.198 -0.5178 -0.9345 0.7282 33008TIP3 H255599 2.964 11.472 2.061 -0.4644 0.3904 0.1746 33009TIP3 OH255600 4.190 10.936 1.015 -0.2070 -0.9040 0.5886 33009TIP3 H155601 4.124 10.988 1.060 1.0331 0.3639 1.0175 33009TIP3 H255602 4.157 10.846 1.018 -2.6819 -0.1192 -0.6619 33010TIP3 OH255603 1.459 8.111 12.724 -0.3890 0.4177 0.4134 33010TIP3 H155604 1.377 8.078 12.686 -0.6343 0.2581 1.0806 33010TIP3 H255605 1.432 8.156 12.804 0.1918 0.2395 0.7124 33011TIP3 OH255606 8.767 4.627 3.777 -0.7292 -0.6710 0.5001 33011TIP3 H155607 8.746 4.708 3.823 -0.1679 0.2912 -0.8723 33011TIP3 H255608 8.821 4.578 3.839 -1.1814 -0.0563 1.4019 33012TIP3 OH255609 4.567 1.861 10.966 -0.0776 0.5250 0.0073 33012TIP3 H155610 4.651 1.824 10.994 -1.2251 0.0737 3.3320 33012TIP3 H255611 4.551 1.932 11.029 -1.8374 1.1081 -1.0530 33013TIP3 OH255612 3.050 5.602 11.603 0.1874 -0.1459 0.5115 33013TIP3 H155613 2.955 5.608 11.599 0.2522 0.5415 -1.3522 33013TIP3 H255614 3.078 5.611 11.512 2.0647 0.3773 1.0857 33014TIP3 OH255615 8.014 1.939 10.213 0.5604 -0.2502 0.5413 33014TIP3 H155616 7.953 1.868 10.235 1.2570 -1.2994 -0.7809 33014TIP3 H255617 8.095 1.915 10.259 0.5227 0.1999 0.8505 33015TIP3 OH255618 9.773 7.639 9.634 -0.4854 -0.0045 0.1851 33015TIP3 H155619 9.758 7.568 9.697 -0.4997 0.8516 1.1761 33015TIP3 H255620 9.702 7.630 9.571 -0.2749 -1.0919 0.0870 33016TIP3 OH255621 11.020 8.401 9.696 0.3250 0.1223 0.2087 33016TIP3 H155622 11.109 8.378 9.670 0.7988 -0.1450 1.9794 33016TIP3 H255623 10.977 8.318 9.714 -0.7552 0.1452 -1.9034 33017TIP3 OH255624 7.048 10.400 5.010 0.2595 -0.5127 0.0315 33017TIP3 H155625 7.083 10.392 4.922 0.0036 -1.9850 0.0400 33017TIP3 H255626 7.048 10.494 5.027 -1.0844 -0.0459 -2.1106 33018TIP3 OH255627 10.423 6.495 0.980 -0.0664 0.7108 0.6122 33018TIP3 H155628 10.389 6.453 1.059 -1.2354 0.8678 0.2128 33018TIP3 H255629 10.412 6.589 0.995 -1.6498 0.7061 -0.2838 33019TIP3 OH255630 1.378 9.599 2.606 0.2463 0.7224 0.4439 33019TIP3 H155631 1.432 9.556 2.540 -0.6317 1.0654 -0.5202 33019TIP3 H255632 1.430 9.674 2.635 0.7893 0.3630 0.4164 33020TIP3 OH255633 0.141 7.695 1.891 0.3305 -0.4379 0.0936 33020TIP3 H155634 0.074 7.763 1.896 -0.7079 -1.4172 -0.1038 33020TIP3 H255635 0.223 7.743 1.879 -0.1119 0.8611 1.7976 33021TIP3 OH255636 4.219 1.889 3.986 0.5358 -0.3112 -0.2527 33021TIP3 H155637 4.138 1.936 4.007 0.4900 -1.2534 1.8932 33021TIP3 H255638 4.269 1.951 3.932 -1.5229 0.3452 -1.5233 33022TIP3 OH255639 8.333 2.162 8.708 0.1450 -0.5404 -0.0143 33022TIP3 H155640 8.265 2.140 8.645 0.1558 -1.5122 0.2907 33022TIP3 H255641 8.308 2.115 8.788 -0.2587 1.2525 0.9562 33023TIP3 OH255642 7.445 7.653 10.354 0.3068 -0.0408 0.0842 33023TIP3 H155643 7.539 7.638 10.360 0.4003 0.6909 0.6170 33023TIP3 H255644 7.431 7.680 10.263 0.6258 -0.0367 0.0345 33024TIP3 OH255645 8.132 9.167 3.204 -0.3796 -0.6510 0.0452 33024TIP3 H155646 8.054 9.214 3.232 -1.2679 -2.4464 0.7550 33024TIP3 H255647 8.110 9.074 3.218 1.5671 -1.2413 -0.5381 33025TIP3 OH255648 7.236 6.626 12.290 0.6207 0.7514 -0.0191 33025TIP3 H155649 7.147 6.651 12.314 0.0066 -0.6937 -0.7168 33025TIP3 H255650 7.263 6.567 12.360 0.5439 0.1650 -0.4834 33026TIP3 OH255651 2.477 6.128 12.155 -0.1805 0.3698 -0.0574 33026TIP3 H155652 2.386 6.098 12.150 -0.3517 1.0933 -1.9042 33026TIP3 H255653 2.484 6.197 12.089 1.6102 0.6272 0.3427 33027TIP3 OH255654 7.355 9.130 0.245 0.1876 -0.5951 -0.1780 33027TIP3 H155655 7.364 9.185 0.323 -0.7919 -1.1321 0.3318 33027TIP3 H255656 7.414 9.170 0.181 -1.6685 2.0509 -0.3754 33028TIP3 OH255657 0.500 10.613 10.866 0.1695 -0.0201 -0.8325 33028TIP3 H155658 0.588 10.576 10.868 0.9603 1.7519 -0.3000 33028TIP3 H255659 0.475 10.621 10.958 0.4700 1.6324 -0.8517 33029TIP3 OH255660 2.217 10.101 12.553 0.0466 0.4698 0.1868 33029TIP3 H155661 2.247 10.164 12.487 -1.0398 0.5293 -0.2867 33029TIP3 H255662 2.198 10.154 12.630 1.4234 0.3869 0.5955 33030TIP3 OH255663 8.446 8.818 1.384 0.0784 0.0559 0.1824 33030TIP3 H155664 8.388 8.816 1.460 -0.0621 -0.5104 0.0696 33030TIP3 H255665 8.391 8.849 1.313 0.7908 2.9376 0.7547 33031TIP3 OH255666 7.101 10.611 10.043 -0.1481 -0.4802 0.3924 33031TIP3 H155667 7.054 10.642 9.965 -0.6285 1.7229 1.4680 33031TIP3 H255668 7.137 10.527 10.017 -0.6487 -0.0221 -2.0737 33032TIP3 OH255669 10.484 4.500 2.323 0.4765 0.0946 0.2323 33032TIP3 H155670 10.488 4.502 2.418 2.0330 0.9071 0.1857 33032TIP3 H255671 10.571 4.471 2.296 0.1968 0.2838 -0.9439 33033TIP3 OH255672 10.948 11.645 0.363 0.0800 0.3084 0.6174 33033TIP3 H155673 10.999 11.713 0.408 -1.7145 1.4352 1.1065 33033TIP3 H255674 10.922 11.686 0.280 0.9739 -0.6984 -0.1764 33034TIP3 OH255675 0.880 6.433 3.699 0.1582 -0.3459 0.1666 33034TIP3 H155676 0.829 6.436 3.780 -1.0114 -0.1412 -0.5438 33034TIP3 H255677 0.828 6.484 3.637 1.9526 1.0671 -0.2326 33035TIP3 OH255678 5.891 6.814 1.265 0.4587 -0.5876 0.2902 33035TIP3 H155679 5.818 6.795 1.206 2.2910 -1.3667 -1.8984 33035TIP3 H255680 5.876 6.903 1.295 -1.8884 -1.0791 0.7572 33036TIP3 OH255681 11.278 2.234 9.591 0.0241 0.2964 -0.4018 33036TIP3 H155682 11.203 2.281 9.628 -0.5070 0.7107 -1.8972 33036TIP3 H255683 11.317 2.188 9.665 -3.4507 -2.3535 0.0287 33037TIP3 OH255684 7.007 4.227 2.329 0.6590 -0.0776 -0.5379 33037TIP3 H155685 6.926 4.181 2.304 -0.3328 0.6503 1.1839 33037TIP3 H255686 7.058 4.162 2.376 -0.5691 0.3951 1.5475 33038TIP3 OH255687 4.136 2.298 0.025 -0.6636 0.2689 0.1567 33038TIP3 H155688 4.062 2.238 0.030 -1.7622 1.5046 -0.5545 33038TIP3 H255689 4.101 2.375 -0.021 0.9587 1.0413 0.1533 33039TIP3 OH255690 1.925 2.128 1.582 0.2597 0.2254 -0.2286 33039TIP3 H155691 1.951 2.080 1.503 0.4104 1.8269 -1.1934 33039TIP3 H255692 1.970 2.083 1.653 0.7507 -0.7833 -1.1450 33040TIP3 OH255693 6.165 7.176 3.656 -0.2089 0.2660 0.4639 33040TIP3 H155694 6.133 7.099 3.608 0.5012 0.7736 -0.8872 33040TIP3 H255695 6.087 7.214 3.695 -0.8786 0.0132 -0.5713 33041TIP3 OH255696 1.003 7.471 12.624 -0.1514 0.2697 -0.7885 33041TIP3 H155697 1.074 7.534 12.610 -0.3298 0.8838 0.7852 33041TIP3 H255698 0.923 7.521 12.608 -0.2891 0.4450 0.3089 33042TIP3 OH255699 1.695 5.103 1.795 0.5018 -0.3622 -0.2123 33042TIP3 H155700 1.620 5.067 1.747 1.1830 1.2198 -2.6707 33042TIP3 H255701 1.657 5.159 1.862 -0.5849 0.6879 -1.6467 33043TIP3 OH255702 7.049 5.567 1.839 -0.4400 0.7161 -0.5425 33043TIP3 H155703 7.143 5.581 1.828 -0.6205 1.1296 -1.8271 33043TIP3 H255704 7.025 5.623 1.913 0.4507 -0.0240 0.3311 33044TIP3 OH255705 10.669 1.815 10.226 -0.2323 -0.0248 0.3124 33044TIP3 H155706 10.717 1.876 10.281 0.5706 -0.4559 0.1206 33044TIP3 H255707 10.655 1.862 10.144 0.9588 -0.3001 -0.0699 33045TIP3 OH255708 5.574 10.965 10.779 0.7242 -0.1422 -0.3192 33045TIP3 H155709 5.541 11.043 10.824 -2.3762 -0.9121 -1.0078 33045TIP3 H255710 5.596 10.904 10.850 -0.1382 0.1454 0.2166 33046TIP3 OH255711 0.302 7.907 2.773 -0.1390 -0.3730 -0.4080 33046TIP3 H155712 0.329 7.868 2.856 0.7401 -1.2996 -1.0958 33046TIP3 H255713 0.284 7.998 2.794 1.3946 -0.2513 0.5502 33047TIP3 OH255714 10.174 2.406 10.711 -0.4267 -0.9867 -0.3182 33047TIP3 H155715 10.174 2.442 10.799 0.0139 -0.0723 -0.6811 33047TIP3 H255716 10.155 2.313 10.723 -0.4930 -0.8473 0.7243 33048TIP3 OH255717 1.608 0.406 0.655 -0.2790 0.1709 0.0812 33048TIP3 H155718 1.600 0.366 0.742 -0.9648 0.4109 0.1277 33048TIP3 H255719 1.701 0.432 0.650 -0.2376 0.1699 0.7459 33049TIP3 OH255720 7.494 6.102 3.362 -0.2671 0.5513 0.2512 33049TIP3 H155721 7.498 6.162 3.437 1.1031 1.3011 -0.3951 33049TIP3 H255722 7.413 6.128 3.316 -0.0072 1.5169 0.3125 33050TIP3 OH255723 9.618 5.132 4.230 0.3018 -0.3043 0.4059 33050TIP3 H155724 9.707 5.168 4.237 0.0918 0.1112 1.0379 33050TIP3 H255725 9.561 5.203 4.261 -0.2302 -0.6733 0.2803 33051TIP3 OH255726 8.511 3.632 0.291 0.0281 -0.3960 -0.4534 33051TIP3 H155727 8.600 3.642 0.324 0.3949 1.9491 -1.9417 33051TIP3 H255728 8.487 3.541 0.312 2.4077 -0.7926 0.7739 33052TIP3 OH255729 7.883 10.119 11.997 0.2727 -0.7021 -0.1379 33052TIP3 H155730 7.964 10.144 12.041 0.7827 -0.9758 -0.8966 33052TIP3 H255731 7.905 10.120 11.904 -0.7262 -0.3353 -0.3844 33053TIP3 OH255732 3.526 1.195 1.096 0.0207 -0.2485 0.0465 33053TIP3 H155733 3.488 1.127 1.151 1.8657 -0.9852 0.4909 33053TIP3 H255734 3.620 1.189 1.111 0.6153 -0.2932 -2.9345 33054TIP3 OH255735 2.456 10.283 3.057 0.6918 -0.2965 0.1852 33054TIP3 H155736 2.398 10.300 3.131 0.4695 -2.3506 0.5390 33054TIP3 H255737 2.406 10.311 2.980 0.6705 1.2572 0.7437 33055TIP3 OH255738 2.951 1.536 11.703 0.2671 -0.1110 0.0516 33055TIP3 H155739 3.047 1.538 11.694 0.2111 -0.0228 -0.5935 33055TIP3 H255740 2.919 1.570 11.619 -0.2938 2.9344 1.3424 33056TIP3 OH255741 4.604 2.107 0.294 0.1755 0.2564 0.5451 33056TIP3 H155742 4.511 2.087 0.285 0.3100 -0.8643 1.5262 33056TIP3 H255743 4.642 2.082 0.209 -0.2553 -0.1990 0.4837 33057TIP3 OH255744 10.175 0.995 2.125 0.1947 0.4720 -0.2134 33057TIP3 H155745 10.093 1.041 2.106 -0.1945 0.7355 1.9080 33057TIP3 H255746 10.189 0.939 2.048 -1.4342 1.1676 -1.0682 33058TIP3 OH255747 5.109 4.928 10.404 -0.5142 0.0274 0.0053 33058TIP3 H155748 5.154 4.878 10.471 -1.0296 0.2023 0.4909 33058TIP3 H255749 5.046 4.867 10.365 -1.6118 0.4545 1.0529 33059TIP3 OH255750 5.327 5.644 2.900 0.6030 0.1750 -0.2939 33059TIP3 H155751 5.352 5.737 2.899 -0.2890 0.4421 0.2962 33059TIP3 H255752 5.259 5.638 2.832 -1.1574 0.5361 1.3480 33060TIP3 OH255753 2.845 2.006 1.870 0.1486 -0.2662 0.0621 33060TIP3 H155754 2.798 2.014 1.952 -0.2779 1.7431 -0.3353 33060TIP3 H255755 2.779 1.979 1.806 0.1019 -0.0485 0.0193 33061TIP3 OH255756 5.686 10.177 2.288 0.1773 0.4082 -0.0100 33061TIP3 H155757 5.722 10.256 2.329 -0.1900 1.2976 -1.3351 33061TIP3 H255758 5.754 10.149 2.227 -0.5708 1.0394 -1.1868 33062TIP3 OH255759 11.061 2.931 12.347 -0.7760 -0.2498 0.1500 33062TIP3 H155760 11.023 3.005 12.300 1.0368 -0.3488 -1.6146 33062TIP3 H255761 10.993 2.864 12.347 -1.9965 0.9351 0.6651 33063TIP3 OH255762 10.776 5.722 3.216 -0.5624 0.0079 -0.1108 33063TIP3 H155763 10.754 5.676 3.297 1.6493 0.1436 0.6251 33063TIP3 H255764 10.809 5.807 3.245 -0.3706 0.3195 -1.2099 33064TIP3 OH255765 0.309 5.719 1.655 0.4599 -0.4566 -0.2929 33064TIP3 H155766 0.221 5.683 1.646 -0.2314 1.0356 0.2049 33064TIP3 H255767 0.324 5.719 1.750 1.0033 -0.7010 -0.3762 33065TIP3 OH255768 3.178 0.100 10.748 -0.0505 -0.1397 -0.2211 33065TIP3 H155769 3.150 0.030 10.807 2.4496 -1.9696 -1.0173 33065TIP3 H255770 3.272 0.087 10.740 0.4821 3.2091 -0.6539 33066TIP3 OH255771 2.020 6.807 2.151 -0.0859 -0.1813 0.0862 33066TIP3 H155772 2.004 6.795 2.057 -1.4452 0.2454 0.2456 33066TIP3 H255773 2.094 6.868 2.155 1.1321 -1.5280 -0.6825 33067TIP3 OH255774 8.600 9.192 1.487 -0.2541 0.0303 0.8899 33067TIP3 H155775 8.672 9.228 1.539 0.9339 -0.7148 -0.1833 33067TIP3 H255776 8.528 9.181 1.550 1.2236 -1.1594 2.4717 33068TIP3 OH255777 7.842 10.544 8.908 0.5570 0.1639 0.5952 33068TIP3 H155778 7.787 10.465 8.904 -0.0731 0.5230 1.7949 33068TIP3 H255779 7.884 10.547 8.822 -0.3163 -0.8271 0.0953 33069TIP3 OH255780 4.213 3.284 4.019 0.3301 0.0874 -0.1519 33069TIP3 H155781 4.123 3.305 3.993 0.7515 -0.6137 -2.3754 33069TIP3 H255782 4.221 3.190 4.003 1.3083 0.0364 0.5871 33070TIP3 OH255783 3.324 6.428 2.406 -0.9959 0.4711 0.2169 33070TIP3 H155784 3.241 6.442 2.360 -0.3355 1.2748 -0.7693 33070TIP3 H255785 3.382 6.392 2.339 -0.3256 0.6326 0.7100 33071TIP3 OH255786 11.652 7.878 1.298 -0.1536 0.2342 0.3828 33071TIP3 H155787 11.574 7.853 1.248 -2.2448 0.3755 3.3263 33071TIP3 H255788 11.651 7.973 1.298 0.1712 0.2396 0.2330 33072TIP3 OH255789 2.810 8.878 11.916 -0.7796 0.4582 -0.3143 33072TIP3 H155790 2.893 8.877 11.963 0.2377 -0.7207 -2.0547 33072TIP3 H255791 2.785 8.971 11.915 -0.6789 0.5817 2.1566 33073TIP3 OH255792 1.414 0.158 3.901 -1.0693 -0.2066 0.2701 33073TIP3 H155793 1.407 0.067 3.873 0.8125 -0.1691 -0.5365 33073TIP3 H255794 1.507 0.169 3.922 -1.3101 1.4549 0.6263 33074TIP3 OH255795 10.526 7.431 4.168 0.1627 -0.4202 -0.3132 33074TIP3 H155796 10.488 7.456 4.084 -0.8377 -1.4234 -0.1802 33074TIP3 H255797 10.451 7.405 4.221 0.6819 1.0313 1.2067 33075TIP3 OH255798 7.320 0.942 9.052 0.6140 -0.0672 -0.6167 33075TIP3 H155799 7.387 0.940 8.985 -0.5844 0.6497 -1.8962 33075TIP3 H255800 7.247 0.891 9.015 -0.7402 1.7938 -0.6920 33076TIP3 OH255801 2.117 11.744 1.184 -0.1866 0.2872 -1.2482 33076TIP3 H155802 2.142 11.827 1.143 -1.1627 0.4464 -1.5428 33076TIP3 H255803 2.043 11.767 1.241 -0.8065 -0.4660 -1.7305 33077TIP3 OH255804 7.821 9.555 11.608 -0.6364 0.3029 0.4817 33077TIP3 H155805 7.766 9.623 11.646 1.1025 1.4237 1.1644 33077TIP3 H255806 7.817 9.571 11.514 -0.2406 1.3944 0.6336 33078TIP3 OH255807 1.060 5.247 3.617 0.2488 -0.3765 -0.2404 33078TIP3 H155808 1.151 5.265 3.639 0.3199 -0.8395 -0.1462 33078TIP3 H255809 1.064 5.177 3.551 -0.0008 0.2739 -0.9642 33079TIP3 OH255810 11.538 1.683 3.235 -0.8929 0.3539 0.0782 33079TIP3 H155811 11.530 1.740 3.158 -1.2600 1.7701 1.1257 33079TIP3 H255812 11.474 1.718 3.297 -1.0328 -1.1438 0.8152 33080TIP3 OH255813 4.664 5.008 4.165 0.0381 0.0109 0.4662 33080TIP3 H155814 4.756 5.030 4.154 -0.2771 0.4782 -1.7298 33080TIP3 H255815 4.620 5.093 4.175 -0.2785 -0.1323 0.3189 33081TIP3 OH255816 0.571 2.595 11.625 -0.1904 -0.2405 0.2710 33081TIP3 H155817 0.625 2.639 11.691 -0.6642 -0.6957 0.9748 33081TIP3 H255818 0.557 2.661 11.558 2.3418 -0.4745 -0.6103 33082TIP3 OH255819 10.866 8.113 8.765 -0.0508 0.7923 0.1036 33082TIP3 H155820 10.827 8.187 8.719 -1.6682 -0.4853 -0.6956 33082TIP3 H255821 10.960 8.124 8.753 -0.2721 2.5437 -0.2356 33083TIP3 OH255822 6.887 2.216 3.241 -0.2489 -0.0394 -0.2853 33083TIP3 H155823 6.930 2.202 3.326 -1.2964 -2.5511 -0.0726 33083TIP3 H255824 6.793 2.213 3.262 -0.5968 2.4777 -1.1408 33084TIP3 OH255825 8.533 5.817 12.068 -0.0901 -0.1186 -0.1126 33084TIP3 H155826 8.592 5.793 11.996 -0.0186 1.1026 -0.4800 33084TIP3 H255827 8.491 5.898 12.039 -0.4171 0.1351 1.0198 33085TIP3 OH255828 11.642 5.194 9.624 -0.2131 -0.5668 -0.4005 33085TIP3 H155829 11.652 5.198 9.719 0.8888 -1.0527 -0.4841 33085TIP3 H255830 11.708 5.254 9.590 -1.4402 0.6001 -0.8543 33086TIP3 OH255831 7.005 9.505 1.766 -0.0697 0.3157 0.1982 33086TIP3 H155832 7.020 9.479 1.675 1.1313 -0.5636 0.6253 33086TIP3 H255833 7.035 9.430 1.817 2.2935 2.0049 1.4529 33087TIP3 OH255834 5.250 9.883 9.260 -0.5057 -0.2619 0.3263 33087TIP3 H155835 5.302 9.955 9.296 1.6338 -1.3674 -0.3725 33087TIP3 H255836 5.314 9.816 9.238 -2.3754 -2.1997 0.4748 33088TIP3 OH255837 2.139 4.331 3.076 -0.3611 0.5166 -0.1671 33088TIP3 H155838 2.132 4.285 3.160 -1.6749 2.0515 0.6105 33088TIP3 H255839 2.059 4.307 3.029 -0.2631 0.7239 -0.4384 33089TIP3 OH255840 0.156 2.098 11.371 0.1293 -0.2761 -0.3716 33089TIP3 H155841 0.196 2.182 11.392 1.7684 -1.3669 1.1891 33089TIP3 H255842 0.118 2.067 11.454 1.9490 -2.2318 -0.1597 33090TIP3 OH255843 4.295 10.415 10.507 -0.6366 0.3087 0.9949 33090TIP3 H155844 4.266 10.504 10.525 -1.4822 -0.0265 1.3653 33090TIP3 H255845 4.310 10.413 10.413 0.4917 1.1482 1.1453 33091TIP3 OH255846 0.592 0.334 9.477 -0.6500 -0.0488 0.8732 33091TIP3 H155847 0.548 0.263 9.524 0.7385 -2.2806 -0.9969 33091TIP3 H255848 0.522 0.380 9.431 -1.4974 -0.6473 1.5358 33092TIP3 OH255849 10.338 6.214 12.357 0.3208 0.0882 0.1159 33092TIP3 H155850 10.393 6.237 12.432 -0.4742 0.1323 0.6984 33092TIP3 H255851 10.385 6.249 12.281 0.8583 0.5420 0.6479 33093TIP3 OH255852 7.065 6.168 12.042 -0.0155 -0.0831 0.1516 33093TIP3 H155853 7.092 6.196 11.954 0.3058 1.3740 0.6805 33093TIP3 H255854 7.135 6.109 12.071 0.4864 0.3609 -0.1289 33094TIP3 OH255855 7.325 6.246 12.308 0.2960 -0.4699 0.3350 33094TIP3 H155856 7.300 6.324 12.259 -0.5442 -0.4487 0.7847 33094TIP3 H255857 7.255 6.183 12.292 1.5350 -1.5743 -0.9638 33095TIP3 OH255858 7.804 11.299 0.290 -0.7783 -0.2573 -0.0991 33095TIP3 H155859 7.764 11.359 0.351 -0.4168 -1.2666 1.1832 33095TIP3 H255860 7.762 11.215 0.307 0.8912 -1.0531 0.3765 33096TIP3 OH255861 9.225 0.539 12.019 -0.1408 -0.1548 0.2136 33096TIP3 H155862 9.276 0.458 12.021 -1.2326 -0.8726 -0.1899 33096TIP3 H255863 9.209 0.560 12.111 1.0755 0.2306 0.3633 33097TIP3 OH255864 8.297 11.419 11.540 -0.1963 0.6284 0.5778 33097TIP3 H155865 8.202 11.415 11.547 -0.3660 0.7334 -1.3594 33097TIP3 H255866 8.314 11.449 11.451 1.6527 0.7874 0.9486 33098TIP3 OH255867 6.378 9.090 11.951 0.3731 -0.6046 0.6793 33098TIP3 H155868 6.403 9.181 11.964 2.1571 -1.0624 0.6387 33098TIP3 H255869 6.327 9.068 12.030 -0.9239 0.6700 0.2374 33099TIP3 OH255870 11.023 6.393 11.351 0.7614 -0.0188 -0.1621 33099TIP3 H155871 10.972 6.435 11.421 1.2477 -0.7660 0.6626 33099TIP3 H255872 10.965 6.395 11.275 -1.0655 -2.0284 1.0754 33100TIP3 OH255873 6.167 10.035 1.744 0.4378 -0.0910 -0.5645 33100TIP3 H155874 6.246 10.073 1.704 0.8596 0.8113 1.0379 33100TIP3 H255875 6.146 10.094 1.816 -3.0095 0.9293 -2.1908 33101TIP3 OH255876 11.736 3.174 11.059 -0.3838 -1.1145 -0.4181 33101TIP3 H155877 11.788 3.143 11.134 -0.2730 0.6863 0.2970 33101TIP3 H255878 11.663 3.221 11.099 0.2788 0.8521 -1.4014 33102TIP3 OH255879 5.653 8.102 0.375 0.2050 0.1660 0.0542 33102TIP3 H155880 5.575 8.050 0.357 1.1194 -0.5916 -2.2721 33102TIP3 H255881 5.703 8.097 0.293 1.0289 3.5812 0.2061 33103TIP3 OH255882 6.693 4.317 12.329 0.5278 0.1689 -0.0174 33103TIP3 H155883 6.748 4.343 12.255 -0.5956 1.3315 -0.4854 33103TIP3 H255884 6.640 4.245 12.295 2.2052 -1.4803 0.6613 33104TIP3 OH255885 7.857 10.498 13.050 -0.1828 -0.2052 -0.3858 33104TIP3 H155886 7.928 10.465 13.106 -0.4528 1.3843 1.0051 33104TIP3 H255887 7.783 10.441 13.069 -0.4470 0.6688 1.4256 33105TIP3 OH255888 10.103 5.986 7.374 -0.0527 -0.1161 0.2549 33105TIP3 H155889 10.169 5.969 7.442 0.8111 -0.8968 -0.7386 33105TIP3 H255890 10.042 5.913 7.382 1.2276 -1.4030 -1.1513 33106TIP3 OH255891 7.188 1.598 13.197 -0.3965 0.0310 0.3067 33106TIP3 H155892 7.109 1.561 13.157 -1.4252 -0.8285 2.9050 33106TIP3 H255893 7.259 1.542 13.168 -0.7943 0.4832 -1.6418 33107TIP3 OH255894 3.708 0.931 0.466 0.4108 -0.3398 0.2845 33107TIP3 H155895 3.615 0.937 0.490 0.0432 -1.1088 -0.8848 33107TIP3 H255896 3.752 0.989 0.528 -1.0504 1.4774 -0.2808 33108TIP3 OH255897 6.018 1.027 8.863 0.5396 -0.2570 0.0502 33108TIP3 H155898 5.932 1.067 8.845 0.9623 0.4684 -0.4114 33108TIP3 H255899 6.006 0.934 8.843 0.3471 0.1364 -1.8249 33109TIP3 OH255900 10.917 7.179 12.159 -0.1211 -1.2465 -0.1559 33109TIP3 H155901 10.908 7.108 12.096 -0.4363 -0.8959 -0.5059 33109TIP3 H255902 10.827 7.202 12.182 -0.0363 -0.6050 -0.4439 33110TIP3 OH255903 11.440 2.258 2.628 -0.1516 0.2284 0.1903 33110TIP3 H155904 11.439 2.190 2.560 0.6857 -0.6011 0.9912 33110TIP3 H255905 11.349 2.287 2.633 -0.3590 -0.2023 -0.7795 33111TIP3 OH255906 9.296 1.263 3.384 0.5993 0.1886 0.0673 33111TIP3 H155907 9.248 1.344 3.397 1.7203 0.8781 0.0675 33111TIP3 H255908 9.360 1.261 3.456 0.4957 -0.7681 0.1507 33112TIP3 OH255909 1.144 6.083 11.222 0.0010 -0.4077 0.5351 33112TIP3 H155910 1.202 6.151 11.187 -0.0373 -0.4822 0.3266 33112TIP3 H255911 1.189 6.052 11.301 0.8365 -1.2794 -0.2546 33113TIP3 OH255912 3.040 1.416 0.984 -0.0864 0.5667 -0.6306 33113TIP3 H155913 2.981 1.347 0.953 0.6120 -0.7404 0.7840 33113TIP3 H255914 3.127 1.377 0.979 0.1047 0.2596 2.6749 33114TIP3 OH255915 4.840 8.257 10.235 -0.1796 0.6209 -0.5089 33114TIP3 H155916 4.904 8.246 10.305 -2.5658 0.5317 1.8242 33114TIP3 H255917 4.853 8.346 10.203 1.4011 0.4279 -0.4736 33115TIP3 OH255918 9.547 1.251 10.021 -0.2014 -0.1179 -0.3676 33115TIP3 H155919 9.472 1.299 10.058 0.2739 -0.1105 0.6326 33115TIP3 H255920 9.596 1.317 9.973 1.0051 0.7089 1.8470 33116TIP3 OH255921 2.349 4.750 0.839 -0.0300 0.4000 -0.0898 33116TIP3 H155922 2.423 4.806 0.818 -0.6199 2.5277 2.7714 33116TIP3 H255923 2.293 4.753 0.762 1.7622 0.5635 -1.4368 33117TIP3 OH255924 9.376 5.327 4.050 0.8364 0.0639 -0.1667 33117TIP3 H155925 9.396 5.281 4.132 -1.5071 1.5683 1.3798 33117TIP3 H255926 9.420 5.276 3.983 0.0534 -3.2727 1.6267 33118TIP3 OH255927 6.449 6.495 0.371 -0.1786 0.0867 -0.5158 33118TIP3 H155928 6.433 6.574 0.320 -0.6513 -0.1641 -0.7612 33118TIP3 H255929 6.541 6.500 0.395 -0.3470 0.9955 -0.0419 33119TIP3 OH255930 8.246 5.528 11.739 0.2691 -0.7024 -0.0730 33119TIP3 H155931 8.234 5.447 11.789 2.4778 0.2348 2.1791 33119TIP3 H255932 8.313 5.505 11.673 1.8244 -0.4813 1.3616 33120TIP3 OH255933 8.912 6.128 7.720 0.2902 -0.4766 -0.1274 33120TIP3 H155934 8.828 6.087 7.743 -0.8528 1.1471 -1.2094 33120TIP3 H255935 8.934 6.092 7.634 1.1178 -1.4545 0.4696 33121TIP3 OH255936 6.600 5.544 12.916 0.7863 0.2867 -0.0231 33121TIP3 H155937 6.513 5.534 12.954 0.3610 2.9163 -0.1156 33121TIP3 H255938 6.645 5.462 12.937 -1.6532 -1.1408 0.0735 33122TIP3 OH255939 0.146 0.457 2.324 -0.0498 -0.5337 0.8028 33122TIP3 H155940 0.128 0.542 2.365 1.7869 0.3964 -0.2220 33122TIP3 H255941 0.241 0.446 2.330 0.1139 -1.0908 -1.7237 33123TIP3 OH255942 9.188 7.161 4.500 -0.5449 -0.2427 0.2601 33123TIP3 H155943 9.176 7.076 4.458 2.2997 -0.1065 -1.0691 33123TIP3 H255944 9.105 7.206 4.486 -0.8939 -1.4731 -2.3258 33124TIP3 OH255945 1.252 3.883 8.570 0.6324 -0.1349 -0.1573 33124TIP3 H155946 1.295 3.867 8.486 0.8477 -0.1881 -0.0380 33124TIP3 H255947 1.252 3.978 8.579 0.9073 -0.1419 -0.0659 33125TIP3 OH255948 4.920 1.509 1.069 0.1213 0.0254 0.0728 33125TIP3 H155949 4.847 1.451 1.087 -0.2791 0.5557 0.2035 33125TIP3 H255950 4.881 1.585 1.025 0.4425 0.7201 0.9350 33126TIP3 OH255951 11.378 1.812 2.605 0.2451 0.4923 0.3849 33126TIP3 H155952 11.367 1.778 2.694 -0.3116 -0.9287 -0.1861 33126TIP3 H255953 11.468 1.788 2.581 -0.1336 -0.6098 -0.0017 33127TIP3 OH255954 11.552 1.857 10.845 0.1742 0.2688 -0.2600 33127TIP3 H155955 11.557 1.894 10.933 1.1045 0.2224 -0.2797 33127TIP3 H255956 11.625 1.898 10.798 0.4541 -0.6490 -0.6431 33128TIP3 OH255957 7.657 2.318 3.542 -0.2950 0.0226 -0.4283 33128TIP3 H155958 7.667 2.402 3.498 -0.4960 0.5451 0.4841 33128TIP3 H255959 7.594 2.270 3.489 0.0344 0.3326 -1.1138 33129TIP3 OH255960 2.268 3.019 9.172 -0.1229 -0.5823 0.1665 33129TIP3 H155961 2.333 3.068 9.122 -2.0972 1.2779 -0.6823 33129TIP3 H255962 2.192 3.076 9.177 -1.0608 -1.8779 2.8306 33130TIP3 OH255963 0.768 1.369 11.524 0.0175 -0.7442 0.0801 33130TIP3 H155964 0.729 1.456 11.522 -1.0175 -1.1629 -2.3221 33130TIP3 H255965 0.738 1.330 11.605 -2.5344 -0.1143 -0.4813 33131TIP3 OH255966 7.090 7.858 3.703 -0.3392 -0.7267 0.2717 33131TIP3 H155967 7.065 7.906 3.782 0.3489 -0.1385 0.1426 33131TIP3 H255968 7.173 7.898 3.676 0.0330 -1.7138 -0.0833 33132TIP3 OH255969 10.179 3.521 1.824 0.1616 -0.0263 -0.1285 33132TIP3 H155970 10.222 3.453 1.774 0.5713 -0.3560 0.6546 33132TIP3 H255971 10.249 3.564 1.872 -0.1097 0.8440 -0.4737 33133TIP3 OH255972 7.318 8.652 10.008 -0.0258 -0.5250 -0.4830 33133TIP3 H155973 7.381 8.701 10.060 0.0126 0.4761 -1.4487 33133TIP3 H255974 7.295 8.710 9.936 -2.9654 -0.3701 0.4547 33134TIP3 OH255975 2.423 1.353 3.969 0.3816 -0.2450 -0.0708 33134TIP3 H155976 2.376 1.428 4.007 -0.3531 -0.1118 -1.1917 33134TIP3 H255977 2.428 1.289 4.040 -1.7912 -0.3825 0.0210 33135TIP3 OH255978 8.752 5.425 11.040 -0.1620 -0.4167 0.3182 33135TIP3 H155979 8.681 5.485 11.063 -1.1552 -1.8015 1.0946 33135TIP3 H255980 8.759 5.432 10.945 -2.3146 -1.1789 0.0258 33136TIP3 OH255981 4.462 3.007 3.008 0.0481 -0.0924 0.1219 33136TIP3 H155982 4.401 2.933 3.011 -0.4457 0.2846 -0.3239 33136TIP3 H255983 4.495 3.006 2.918 -1.0371 1.0683 -0.3118 33137TIP3 OH255984 6.526 10.719 0.315 -0.0244 -0.5508 -0.1339 33137TIP3 H155985 6.577 10.649 0.356 1.0505 0.3727 0.1752 33137TIP3 H255986 6.440 10.715 0.357 -0.1603 -2.0211 -0.5210 33138TIP3 OH255987 0.550 1.909 12.002 -0.0569 0.2092 0.0658 33138TIP3 H155988 0.468 1.958 12.007 -0.4115 -0.4472 1.0516 33138TIP3 H255989 0.574 1.894 12.094 -0.7853 -2.8096 -0.1341 33139TIP3 OH255990 6.037 5.529 2.802 -0.0272 -0.4044 0.3573 33139TIP3 H155991 6.005 5.618 2.816 2.0754 0.3256 0.9064 33139TIP3 H255992 6.132 5.537 2.803 0.2413 -2.4388 -1.1445 33140TIP3 OH255993 6.005 0.764 3.508 -0.3586 -0.2831 -0.6600 33140TIP3 H155994 6.061 0.800 3.576 -0.7983 -2.7798 1.1581 33140TIP3 H255995 6.066 0.739 3.438 0.6039 -1.1757 0.4556 33141TIP3 OH255996 6.584 0.461 3.141 -0.1890 -0.4116 0.2113 33141TIP3 H155997 6.617 0.483 3.054 2.6924 0.0906 1.3288 33141TIP3 H255998 6.620 0.374 3.158 -0.1771 -0.2296 1.1374 33142TIP3 OH255999 10.869 6.982 9.328 -0.6652 -0.4551 0.2334 33142TIP3 H156000 10.858 7.020 9.415 -0.0270 -0.7543 0.4515 33142TIP3 H256001 10.784 6.942 9.308 -0.1685 -2.4819 1.7507 33143TIP3 OH256002 5.623 10.108 8.804 0.0832 -0.4080 0.4416 33143TIP3 H156003 5.583 10.156 8.731 1.0662 -0.3148 -0.0610 33143TIP3 H256004 5.626 10.172 8.875 -1.2104 -0.6055 0.6907 33144TIP3 OH256005 9.002 6.031 10.315 0.0049 -0.2154 0.5476 33144TIP3 H156006 9.029 6.082 10.239 -1.7136 -1.9823 -1.3904 33144TIP3 H256007 8.949 6.092 10.367 -0.7045 0.4254 -0.8724 33145TIP3 OH256008 4.970 10.470 0.531 0.0930 0.2770 -0.0132 33145TIP3 H156009 4.943 10.562 0.523 -1.1785 0.0122 0.9715 33145TIP3 H256010 5.021 10.453 0.451 -0.5041 1.5481 -0.6972 33146TIP3 OH256011 11.722 4.560 12.221 -0.3027 0.3644 0.0033 33146TIP3 H156012 11.644 4.523 12.180 -0.5024 3.2967 -2.6750 33146TIP3 H256013 11.688 4.630 12.277 0.3293 0.1865 0.6284 33147TIP3 OH256014 6.236 5.871 9.113 0.2724 -0.6190 0.5728 33147TIP3 H156015 6.218 5.937 9.047 -3.5927 -1.5161 0.5017 33147TIP3 H256016 6.255 5.921 9.192 0.8607 0.4943 -0.2465 33148TIP3 OH256017 5.807 7.620 4.296 0.0139 -0.5050 -0.0981 33148TIP3 H156018 5.739 7.603 4.231 -0.0297 -2.0586 0.3207 33148TIP3 H256019 5.840 7.534 4.321 0.0529 0.0360 1.9235 33149TIP3 OH256020 5.319 7.742 13.155 0.0593 0.0984 -0.4644 33149TIP3 H156021 5.372 7.665 13.174 -1.3959 -0.4385 1.7571 33149TIP3 H256022 5.232 7.708 13.137 -0.2079 1.1370 -1.2218 33150TIP3 OH256023 5.927 2.845 0.347 0.2953 0.4143 0.1243 33150TIP3 H156024 5.850 2.896 0.322 0.9200 2.7191 2.4389 33150TIP3 H256025 5.983 2.847 0.270 -0.7838 1.0809 -0.6807 33151TIP3 OH256026 1.820 3.932 9.438 -0.3646 -0.2475 -0.3939 33151TIP3 H156027 1.817 3.837 9.423 0.9692 -0.4159 0.3000 33151TIP3 H256028 1.735 3.952 9.479 -0.9348 -1.0080 -1.1553 33152TIP3 OH256029 7.781 4.448 9.104 0.4223 0.0915 -0.1479 33152TIP3 H156030 7.703 4.485 9.145 0.0718 -0.8413 0.0406 33152TIP3 H256031 7.829 4.524 9.072 0.2674 0.7903 1.2013 33153TIP3 OH256032 11.076 5.873 11.953 0.3574 -0.0065 0.4998 33153TIP3 H156033 11.161 5.843 11.922 -0.2047 0.7321 -1.9754 33153TIP3 H256034 11.034 5.795 11.988 1.0804 -0.9271 -0.6269 33154TIP3 OH256035 5.274 7.628 2.392 -0.5030 0.8324 -0.3318 33154TIP3 H156036 5.370 7.625 2.385 -0.4373 2.6056 -0.7523 33154TIP3 H256037 5.253 7.721 2.384 -2.1403 0.6786 1.6515 33155TIP3 OH256038 4.257 8.393 9.260 0.2264 -0.1666 0.0672 33155TIP3 H156039 4.312 8.326 9.219 0.6977 1.4094 -2.0666 33155TIP3 H256040 4.301 8.413 9.343 1.6803 -0.4621 -0.6068 33156TIP3 OH256041 0.530 3.539 10.475 0.0334 -0.3550 -0.1767 33156TIP3 H156042 0.461 3.603 10.494 -0.9261 -0.1578 -3.6157 33156TIP3 H256043 0.493 3.455 10.503 1.1718 0.3351 4.0525 33157TIP3 OH256044 1.515 1.682 10.479 -0.1903 -0.4378 -0.6056 33157TIP3 H156045 1.608 1.661 10.489 -0.3031 -1.0717 -0.8198 33157TIP3 H256046 1.477 1.664 10.566 0.1855 1.5693 0.0301 33158TIP3 OH256047 4.831 7.091 0.628 -0.8784 -0.3980 -0.2379 33158TIP3 H156048 4.871 7.064 0.711 -0.3029 -2.4589 -1.1138 33158TIP3 H256049 4.905 7.103 0.568 -1.1613 2.6295 -0.1256 33159TIP3 OH256050 7.270 9.941 2.960 0.3471 0.5281 0.4701 33159TIP3 H156051 7.210 9.871 2.985 0.6234 0.7109 1.7060 33159TIP3 H256052 7.309 9.912 2.878 0.1440 -0.5730 0.7572 33160TIP3 OH256053 10.202 10.540 3.996 -0.4122 -0.2583 -0.4691 33160TIP3 H156054 10.220 10.453 3.959 -0.8941 -0.3456 -0.5065 33160TIP3 H256055 10.108 10.539 4.016 -0.8884 0.9432 -2.3519 33161TIP3 OH256056 6.898 10.376 10.893 -0.1557 0.5497 -0.1903 33161TIP3 H156057 6.839 10.313 10.852 0.6253 -0.1475 -0.2541 33161TIP3 H256058 6.974 10.325 10.919 0.1982 1.3443 0.3721 33162TIP3 OH256059 9.264 8.648 11.597 0.0835 0.2329 0.0222 33162TIP3 H156060 9.284 8.563 11.558 0.3410 0.3217 -0.0393 33162TIP3 H256061 9.169 8.646 11.611 0.0949 -0.0809 0.0617 33163TIP3 OH256062 7.399 10.329 0.956 -0.6332 0.2113 0.9737 33163TIP3 H156063 7.493 10.343 0.969 -0.7879 0.4038 1.9359 33163TIP3 H256064 7.375 10.392 0.888 -0.0811 0.2151 0.7783 33164TIP3 OH256065 11.221 10.694 10.085 -0.4202 -0.0115 -0.3924 33164TIP3 H156066 11.136 10.651 10.090 0.7575 -2.3477 1.2588 33164TIP3 H256067 11.205 10.773 10.034 -3.5923 -0.2870 0.0058 33165TIP3 OH256068 6.898 6.552 9.091 -0.1299 -0.0264 0.2915 33165TIP3 H156069 6.823 6.593 9.133 -0.4605 -1.4523 1.1557 33165TIP3 H256070 6.905 6.596 9.006 -0.7125 1.4820 0.9877 33166TIP3 OH256071 6.080 11.597 8.228 -0.1313 0.3024 -0.2993 33166TIP3 H156072 6.100 11.657 8.300 -0.6142 0.5788 -0.3921 33166TIP3 H256073 6.165 11.557 8.206 0.1575 0.7966 -0.1053 33167TIP3 OH256074 0.527 11.386 3.969 0.7229 -0.2669 0.3919 33167TIP3 H156075 0.604 11.429 4.006 -0.0632 0.0916 1.6450 33167TIP3 H256076 0.557 11.353 3.884 1.4023 2.6209 -0.6193 33168TIP3 OH256077 8.956 4.263 9.113 -0.4721 0.1861 -0.7068 33168TIP3 H156078 8.979 4.349 9.150 -1.0958 0.2036 -0.3426 33168TIP3 H256079 8.878 4.280 9.061 -0.0544 0.0081 -1.3908 33169TIP3 OH256080 10.438 5.221 12.593 -0.0954 -0.2875 -0.3103 33169TIP3 H156081 10.476 5.201 12.679 1.3853 1.4737 -0.4932 33169TIP3 H256082 10.475 5.155 12.534 1.1549 0.1946 -0.0995 33170TIP3 OH256083 10.326 10.655 3.736 -0.5898 0.0079 -0.0378 33170TIP3 H156084 10.279 10.670 3.818 1.6453 0.9490 1.1663 33170TIP3 H256085 10.379 10.577 3.753 -1.2348 -0.6977 -1.1568 33171TIP3 OH256086 3.742 4.833 10.694 0.4983 -0.1906 0.1650 33171TIP3 H156087 3.728 4.819 10.787 -0.6064 0.2663 0.0805 33171TIP3 H256088 3.820 4.781 10.673 0.1620 -1.1059 1.1174 33172TIP3 OH256089 4.132 11.490 11.053 0.5736 -0.2121 0.3033 33172TIP3 H156090 4.103 11.510 11.142 2.1704 -0.5029 0.9265 33172TIP3 H256091 4.099 11.401 11.037 -0.1917 0.0522 0.3775 33173TIP3 OH256092 2.771 4.549 13.193 -0.0262 -0.2311 -0.2292 33173TIP3 H156093 2.723 4.482 13.143 -1.2845 -0.2768 0.9640 33173TIP3 H256094 2.849 4.504 13.224 -0.7628 -1.1149 0.4043 33174TIP3 OH256095 1.928 3.169 1.975 0.7253 -0.1771 0.6024 33174TIP3 H156096 2.019 3.154 1.950 0.6213 -1.3832 0.8647 33174TIP3 H256097 1.915 3.263 1.965 1.8874 -0.0458 0.1946 33175TIP3 OH256098 8.904 8.806 3.245 -0.4147 -0.3930 -0.1961 33175TIP3 H156099 8.893 8.866 3.171 0.5153 1.2557 0.9621 33175TIP3 H256100 8.983 8.836 3.290 -0.5926 -1.7571 1.1179 33176TIP3 OH256101 9.517 11.032 1.383 -0.4930 -0.6173 -0.0257 33176TIP3 H156102 9.470 10.982 1.316 0.9091 -0.5721 -1.1084 33176TIP3 H256103 9.592 11.070 1.336 0.1397 0.0149 1.4241 33177TIP3 OH256104 3.531 3.651 1.597 0.0143 0.5526 0.4398 33177TIP3 H156105 3.465 3.682 1.535 -0.6404 0.7516 1.2158 33177TIP3 H256106 3.518 3.706 1.675 1.8817 1.4199 0.2050 33178TIP3 OH256107 2.769 10.761 0.581 -0.0369 0.1626 -0.1371 33178TIP3 H156108 2.782 10.803 0.666 -0.5045 0.8164 -0.3753 33178TIP3 H256109 2.829 10.806 0.522 -0.2106 0.1865 -0.2980 33179TIP3 OH256110 5.940 3.707 11.562 0.4583 0.1877 0.0001 33179TIP3 H156111 5.891 3.671 11.488 1.8346 0.9060 -1.3133 33179TIP3 H256112 5.902 3.664 11.639 -2.1556 0.6469 -0.9319 33180TIP3 OH256113 4.621 6.038 12.335 -0.4573 0.1286 0.3744 33180TIP3 H156114 4.694 6.005 12.283 -0.8871 0.0944 -0.2169 33180TIP3 H256115 4.563 6.080 12.271 -1.0428 -0.0027 0.8133 33181TIP3 OH256116 2.030 1.937 0.075 -0.2004 -0.2107 0.4085 33181TIP3 H156117 1.982 1.947 0.157 -0.8929 -0.6579 0.0643 33181TIP3 H256118 2.099 1.873 0.094 0.9616 1.2119 1.1920 33182TIP3 OH256119 10.785 6.285 1.983 0.0971 0.2040 -0.4066 33182TIP3 H156120 10.744 6.221 1.924 0.7921 -0.0120 -0.6765 33182TIP3 H256121 10.741 6.367 1.964 -0.6528 -0.1468 -0.2212 33183TIP3 OH256122 9.304 10.619 2.195 0.4981 -0.5975 -0.1845 33183TIP3 H156123 9.398 10.601 2.188 0.8223 -0.1570 2.2759 33183TIP3 H256124 9.296 10.713 2.177 0.1645 -1.0235 -2.6358 33184TIP3 OH256125 0.725 11.300 0.964 -0.2280 0.1627 0.1600 33184TIP3 H156126 0.752 11.212 0.990 1.6154 0.5852 -0.1838 33184TIP3 H256127 0.806 11.350 0.961 -1.1422 1.6808 -0.4539 33185TIP3 OH256128 9.040 9.817 2.766 1.0290 -0.5316 0.2691 33185TIP3 H156129 8.967 9.769 2.726 -0.9527 1.7420 0.9696 33185TIP3 H256130 9.038 9.790 2.858 0.4654 0.2121 0.4805 33186TIP3 OH256131 6.615 7.986 5.415 0.4516 -0.1804 0.0901 33186TIP3 H156132 6.699 8.031 5.417 -0.5616 1.8093 0.7462 33186TIP3 H256133 6.637 7.893 5.421 2.5657 0.3243 1.1792 33187TIP3 OH256134 3.898 7.033 12.370 0.3313 0.1115 -0.2395 33187TIP3 H156135 3.938 7.082 12.298 0.3903 1.0384 0.4011 33187TIP3 H256136 3.810 7.011 12.339 -0.4038 2.2704 0.1184 33188TIP3 OH256137 8.130 4.661 10.242 0.1106 -0.5992 0.5795 33188TIP3 H156138 8.099 4.613 10.319 -0.8044 0.4395 0.8796 33188TIP3 H256139 8.167 4.593 10.186 0.0028 -1.4933 1.5424 33189TIP3 OH256140 11.633 10.036 0.237 -0.4112 -0.0833 0.3196 33189TIP3 H156141 11.615 9.984 0.159 -1.7998 -0.1855 0.6774 33189TIP3 H256142 11.565 10.104 0.237 -0.8981 -0.5197 1.7904 33190TIP3 OH256143 5.602 2.179 2.395 -0.4312 0.3227 -0.6309 33190TIP3 H156144 5.597 2.091 2.357 0.3105 -0.8186 1.7172 33190TIP3 H256145 5.542 2.176 2.469 -0.1316 1.6897 -0.3157 33191TIP3 OH256146 2.232 5.728 4.182 -0.2914 -0.7232 0.0067 33191TIP3 H156147 2.158 5.741 4.124 -0.0847 0.1059 -0.0765 33191TIP3 H256148 2.195 5.732 4.270 -0.2275 0.5483 -0.0106 33192TIP3 OH256149 4.029 9.640 10.891 0.0942 0.2480 0.3352 33192TIP3 H156150 4.124 9.640 10.901 0.0398 -0.7760 0.9999 33192TIP3 H256151 4.004 9.549 10.905 -1.1252 0.7570 1.6731 33193TIP3 OH256152 3.524 2.970 0.107 0.2044 -0.2969 0.0088 33193TIP3 H156153 3.512 3.061 0.132 1.1128 -0.3632 0.7454 33193TIP3 H256154 3.438 2.930 0.121 0.1890 0.1068 1.1814 33194TIP3 OH256155 2.440 3.387 9.398 -0.1146 0.1701 0.0133 33194TIP3 H156156 2.518 3.382 9.343 0.0015 -2.2987 0.3039 33194TIP3 H256157 2.474 3.386 9.488 -0.4462 0.9127 0.1598 33195TIP3 OH256158 3.693 3.579 11.903 -0.4979 0.3368 -0.4310 33195TIP3 H156159 3.709 3.663 11.860 -0.7728 1.1435 0.9892 33195TIP3 H256160 3.695 3.598 11.997 -2.2641 -0.8984 -0.0725 33196TIP3 OH256161 2.292 6.198 10.465 0.2586 0.7033 -0.0767 33196TIP3 H156162 2.266 6.123 10.412 -1.4888 2.2646 -1.6330 33196TIP3 H256163 2.227 6.203 10.535 -0.8186 1.7622 -1.0840 33197TIP3 OH256164 10.612 6.476 11.350 -0.3021 0.3414 0.0711 33197TIP3 H156165 10.535 6.512 11.394 -2.5394 -0.8552 -2.5482 33197TIP3 H256166 10.610 6.513 11.262 1.4011 -0.7021 -0.4673 33198TIP3 OH256167 5.113 5.790 2.471 -0.2405 0.1159 -0.1844 33198TIP3 H156168 5.108 5.879 2.506 0.6887 -0.2509 0.9623 33198TIP3 H256169 5.202 5.761 2.492 -0.9000 -1.5181 0.5599 33199TIP3 OH256170 1.247 1.817 12.185 -0.1646 0.0875 -0.4546 33199TIP3 H156171 1.288 1.845 12.103 1.1000 1.6525 0.6473 33199TIP3 H256172 1.309 1.754 12.222 1.4953 2.4890 1.2348 33200TIP3 OH256173 2.557 1.013 2.857 0.4668 -0.6278 0.2681 33200TIP3 H156174 2.538 0.920 2.871 0.4422 -0.5688 0.6414 33200TIP3 H256175 2.649 1.015 2.828 0.6126 -0.7320 0.7223 33201TIP3 OH256176 1.544 2.101 11.315 -0.3120 0.6339 -0.4123 33201TIP3 H156177 1.509 2.163 11.380 -2.1534 0.1870 -0.9132 33201TIP3 H256178 1.495 2.020 11.330 0.2264 0.0926 -1.4614 33202TIP3 OH256179 4.244 6.836 8.773 -0.9350 0.1801 -0.2311 33202TIP3 H156180 4.297 6.836 8.853 -2.1898 0.4006 0.6348 33202TIP3 H256181 4.306 6.816 8.703 0.0282 -1.0783 0.9177 33203TIP3 OH256182 10.194 8.634 0.506 -0.7381 -0.9181 -0.3442 33203TIP3 H156183 10.110 8.644 0.551 -0.5621 -2.8516 0.5205 33203TIP3 H256184 10.256 8.684 0.560 -1.2490 0.3322 -0.8671 33204TIP3 OH256185 6.398 9.447 1.976 0.0825 -0.2216 -0.2412 33204TIP3 H156186 6.389 9.458 2.071 0.0306 0.8296 -0.3563 33204TIP3 H256187 6.317 9.482 1.940 0.9413 1.3230 -0.7751 33205TIP3 OH256188 4.258 2.737 2.440 0.0361 0.0758 -0.5945 33205TIP3 H156189 4.339 2.724 2.391 0.0819 1.0111 -0.7836 33205TIP3 H256190 4.282 2.721 2.531 0.5283 0.7321 -0.6052 33206TIP3 OH256191 4.629 6.036 3.652 0.1993 0.1582 -0.0053 33206TIP3 H156192 4.582 5.952 3.646 -0.0352 0.1816 1.2286 33206TIP3 H256193 4.607 6.081 3.571 -0.6428 -0.4833 -0.1506 33207TIP3 OH256194 3.729 4.433 2.619 0.0191 -0.6604 -0.7764 33207TIP3 H156195 3.798 4.496 2.635 0.2677 -1.3693 1.2492 33207TIP3 H256196 3.774 4.354 2.590 0.1082 -1.1381 0.5909 33208TIP3 OH256197 2.985 3.069 0.675 -0.5960 0.1112 -0.2586 33208TIP3 H156198 2.947 3.087 0.589 -2.2370 -0.2662 0.3527 33208TIP3 H256199 3.037 3.148 0.695 -0.2477 0.2294 -1.5385 33209TIP3 OH256200 8.126 6.086 4.020 -0.4606 -0.5953 -0.0125 33209TIP3 H156201 8.146 6.093 4.113 -1.3971 -0.1751 0.1652 33209TIP3 H256202 8.117 5.992 4.004 -0.7474 -0.6426 0.4220 33210TIP3 OH256203 5.239 3.636 10.347 -0.6461 -0.4218 0.5208 33210TIP3 H156204 5.266 3.715 10.394 1.4042 -1.5348 1.3320 33210TIP3 H256205 5.277 3.646 10.260 0.1539 -0.7791 0.8217 33211TIP3 OH256206 11.441 6.119 8.927 0.2413 -0.0428 0.3300 33211TIP3 H156207 11.403 6.134 9.013 -3.1000 -0.0348 -1.0221 33211TIP3 H256208 11.453 6.024 8.922 1.5847 0.0542 1.1729 33212TIP3 OH256209 5.367 11.740 9.441 -0.3641 -0.1587 0.0815 33212TIP3 H156210 5.308 11.784 9.503 0.6545 0.6110 0.5370 33212TIP3 H256211 5.351 11.647 9.454 -0.7713 0.0178 0.9011 33213TIP3 OH256212 10.900 3.898 11.599 0.6089 -0.6496 -0.1178 33213TIP3 H156213 10.932 3.848 11.524 0.6295 0.3867 -0.8128 33213TIP3 H256214 10.807 3.911 11.580 0.6368 -0.2998 -0.0157 33214TIP3 OH256215 9.196 6.322 1.061 0.1716 -0.0234 0.4526 33214TIP3 H156216 9.214 6.257 0.993 1.6632 -0.2548 1.0336 33214TIP3 H256217 9.105 6.303 1.088 -0.4376 0.0614 -1.4113 33215TIP3 OH256218 9.279 1.306 2.649 -0.2371 0.1549 -0.1645 33215TIP3 H156219 9.286 1.337 2.559 1.6709 -0.6043 -0.3073 33215TIP3 H256220 9.263 1.385 2.701 -0.8670 0.6549 -1.0915 33216TIP3 OH256221 8.361 2.885 2.597 -0.4437 0.0638 0.0847 33216TIP3 H156222 8.345 2.979 2.606 -0.9678 0.0611 -0.7717 33216TIP3 H256223 8.276 2.848 2.571 0.3468 -0.2794 -2.1800 33217TIP3 OH256224 10.479 2.461 2.541 -0.0867 -0.0119 0.1362 33217TIP3 H156225 10.386 2.443 2.527 -0.0975 -0.3237 0.5889 33217TIP3 H256226 10.501 2.412 2.620 0.5990 -0.3891 -0.2837 33218TIP3 OH256227 5.141 7.080 11.172 0.6437 0.7375 -0.0023 33218TIP3 H156228 5.059 7.050 11.134 0.2436 -0.9121 1.9982 33218TIP3 H256229 5.203 7.081 11.099 -0.2877 -1.3987 -0.9070 33219TIP3 OH256230 6.673 5.822 0.864 -0.0854 -0.5593 -0.3375 33219TIP3 H156231 6.646 5.911 0.843 0.4995 -0.4703 -0.7454 33219TIP3 H256232 6.594 5.769 0.849 -0.8003 0.0483 1.1561 33220TIP3 OH256233 8.734 11.301 0.966 -0.0729 0.3173 -0.2386 33220TIP3 H156234 8.801 11.238 0.992 -2.3677 -1.2132 2.5181 33220TIP3 H256235 8.779 11.386 0.971 1.9178 -0.7116 0.5857 33221TIP3 OH256236 9.781 2.703 1.163 0.2047 0.0001 0.2978 33221TIP3 H156237 9.731 2.739 1.090 -0.9571 0.3889 1.2652 33221TIP3 H256238 9.847 2.647 1.122 1.3203 2.2616 -1.2118 33222TIP3 OH256239 8.341 4.353 10.548 -0.7038 0.0834 0.6770 33222TIP3 H156240 8.271 4.308 10.501 -1.2415 0.3876 1.1684 33222TIP3 H256241 8.398 4.387 10.479 -0.5505 -0.9242 0.2903 33223TIP3 OH256242 3.206 6.570 10.655 -0.1534 -0.5147 -0.6658 33223TIP3 H156243 3.216 6.480 10.686 2.4014 -0.4341 -0.9877 33223TIP3 H256244 3.125 6.571 10.606 -0.4265 -2.5398 -0.3142 33224TIP3 OH256245 5.441 5.012 11.877 -0.2885 0.3313 -0.0244 33224TIP3 H156246 5.453 5.024 11.971 -1.0095 0.0571 0.1073 33224TIP3 H256247 5.355 5.050 11.858 -0.0999 0.4890 -0.5960 33225TIP3 OH256248 8.433 0.751 9.036 0.5693 0.1448 -0.5902 33225TIP3 H156249 8.496 0.803 9.087 -0.8262 0.1238 1.2891 33225TIP3 H256250 8.487 0.686 8.991 1.9595 0.5115 0.4443 33226TIP3 OH256251 4.320 9.894 2.039 -0.5691 0.2681 0.1215 33226TIP3 H156252 4.404 9.914 2.079 0.1670 0.0544 -1.2422 33226TIP3 H256253 4.280 9.830 2.098 0.5737 -0.2100 0.4194 33227TIP3 OH256254 2.943 7.546 1.309 0.8192 0.4110 -0.0132 33227TIP3 H156255 2.973 7.492 1.236 -0.3750 0.2706 -0.4297 33227TIP3 H256256 2.942 7.486 1.384 0.3759 0.0814 -0.2745 33228TIP3 OH256257 0.636 9.049 9.775 -0.0529 0.2322 -0.2366 33228TIP3 H156258 0.647 8.987 9.847 0.5193 0.4198 -0.1624 33228TIP3 H256259 0.558 9.018 9.729 -0.4685 0.1602 0.5061 33229TIP3 OH256260 0.420 10.767 9.826 -0.0209 0.1253 -0.5177 33229TIP3 H156261 0.372 10.693 9.864 -0.9704 1.1624 0.3911 33229TIP3 H256262 0.406 10.839 9.888 3.0991 0.3939 0.0194 33230TIP3 OH256263 1.954 0.239 11.540 0.4691 -0.2959 -0.8209 33230TIP3 H156264 1.914 0.323 11.561 1.1762 -0.0573 -0.3892 33230TIP3 H256265 1.903 0.206 11.466 -2.1340 -1.1817 1.2203 33231TIP3 OH256266 10.868 3.128 3.192 -0.5394 0.2421 -0.4415 33231TIP3 H156267 10.930 3.200 3.178 0.4947 -0.6602 -0.6200 33231TIP3 H256268 10.805 3.136 3.119 1.1187 -0.6097 -2.0368 33232TIP3 OH256269 1.029 4.575 0.460 -1.0929 -0.6985 0.2530 33232TIP3 H156270 0.975 4.637 0.510 0.8375 1.9378 -0.6619 33232TIP3 H256271 1.100 4.553 0.520 0.2836 1.1047 -0.6040 33233TIP3 OH256272 9.240 8.499 1.148 -0.1264 -0.2369 0.3084 33233TIP3 H156273 9.292 8.502 1.228 -0.4370 0.3230 0.4920 33233TIP3 H256274 9.153 8.472 1.177 0.2920 -2.2382 -0.1274 33234TIP3 OH256275 1.868 3.463 1.933 -0.3255 0.0818 0.4333 33234TIP3 H156276 1.872 3.504 2.020 0.9935 -1.4477 1.1532 33234TIP3 H256277 1.775 3.465 1.910 -0.5250 1.8070 1.2164 33235TIP3 OH256278 3.186 0.862 12.570 0.0367 -0.3176 -0.6020 33235TIP3 H156279 3.126 0.904 12.509 0.4306 -1.2784 -1.6789 33235TIP3 H256280 3.250 0.818 12.515 0.2686 -1.4160 0.4889 33236TIP3 OH256281 8.822 9.204 2.295 -0.0851 -0.3740 0.1782 33236TIP3 H156282 8.730 9.227 2.277 -0.1519 0.6466 1.6737 33236TIP3 H256283 8.822 9.108 2.299 -1.3738 -0.3474 1.4795 33237TIP3 OH256284 2.371 5.008 3.142 -0.4983 -0.2036 0.1375 33237TIP3 H156285 2.286 4.993 3.100 -1.2155 0.2789 1.3559 33237TIP3 H256286 2.375 4.942 3.211 0.8408 -1.2443 -0.8820 33238TIP3 OH256287 9.481 1.908 12.353 -0.4005 -0.0692 -0.0653 33238TIP3 H156288 9.571 1.933 12.331 -0.0959 -1.3783 -0.3596 33238TIP3 H256289 9.490 1.833 12.411 -1.2944 -1.4530 -1.6144 33239TIP3 OH256290 4.254 7.674 1.241 -0.1464 0.2665 0.6001 33239TIP3 H156291 4.284 7.670 1.331 1.1890 1.2046 0.2325 33239TIP3 H256292 4.285 7.593 1.201 0.3584 0.4223 0.6755 33240TIP3 OH256293 9.977 6.599 4.015 -0.4916 0.0617 0.0762 33240TIP3 H156294 9.944 6.686 4.037 -1.5127 -0.1490 -0.5557 33240TIP3 H256295 10.054 6.615 3.961 -0.7915 0.5713 -0.2047 33241TIP3 OH256296 2.912 10.803 0.309 -0.2346 0.4078 -0.5677 33241TIP3 H156297 3.005 10.778 0.302 -0.6131 -1.4668 0.3629 33241TIP3 H256298 2.866 10.735 0.260 -1.2339 0.0574 0.7924 33242TIP3 OH256299 1.122 6.234 1.678 0.1953 -0.2558 0.5756 33242TIP3 H156300 1.176 6.154 1.683 -0.2610 -0.5185 1.7868 33242TIP3 H256301 1.175 6.296 1.629 2.4827 0.1147 3.2401 33243TIP3 OH256302 9.015 2.713 0.763 -0.2511 0.1678 -0.4915 33243TIP3 H156303 9.017 2.791 0.819 -0.9738 -0.2734 0.1744 33243TIP3 H256304 9.010 2.640 0.825 -1.5101 -0.3172 -1.1321 33244TIP3 OH256305 0.459 0.014 8.691 -0.0184 -0.4860 0.3406 33244TIP3 H156306 0.472 0.108 8.693 -1.4210 -0.2823 1.8560 33244TIP3 H256307 0.545 -0.023 8.711 0.5083 0.4498 -0.1211 33245TIP3 OH256308 10.440 2.383 12.764 0.1778 -0.3017 0.2593 33245TIP3 H156309 10.433 2.304 12.710 -1.6345 -0.3954 0.5614 33245TIP3 H256310 10.352 2.393 12.802 0.0923 2.4054 -0.5065 33246TIP3 OH256311 7.563 1.976 0.741 -0.4953 0.1621 -0.0148 33246TIP3 H156312 7.520 1.891 0.751 0.8110 -0.8985 -2.3688 33246TIP3 H256313 7.578 1.984 0.647 2.7695 1.2267 0.4511 33247TIP3 OH256314 3.438 0.848 1.921 0.4483 -0.4445 -0.1947 33247TIP3 H156315 3.498 0.773 1.927 -0.3656 -1.1457 -0.5540 33247TIP3 H256316 3.351 0.808 1.919 0.0457 0.4642 -1.4836 33248TIP3 OH256317 0.585 2.870 2.653 -0.2096 0.2994 -0.3605 33248TIP3 H156318 0.538 2.787 2.660 -0.0089 0.1858 -0.3656 33248TIP3 H256319 0.587 2.904 2.743 -0.4769 0.4010 -0.3928 33249TIP3 OH256320 1.066 1.602 10.909 0.2783 -0.4229 -0.5878 33249TIP3 H156321 1.149 1.554 10.918 0.9543 0.6842 -0.7064 33249TIP3 H256322 1.037 1.616 10.999 1.7691 1.7378 -0.3737 33250TIP3 OH256323 5.679 7.334 3.039 0.2263 -0.9615 0.6009 33250TIP3 H156324 5.677 7.417 3.087 1.3286 -0.0947 -0.7709 33250TIP3 H256325 5.588 7.309 3.030 -0.2212 0.8286 -0.1529 33251TIP3 OH256326 8.569 0.577 0.874 0.2010 0.6727 0.3168 33251TIP3 H156327 8.535 0.622 0.797 -1.4167 1.2714 1.3345 33251TIP3 H256328 8.502 0.590 0.941 1.5289 0.1050 1.8118 33252TIP3 OH256329 11.372 10.780 3.101 0.5460 0.2336 0.4704 33252TIP3 H156330 11.288 10.745 3.071 1.0370 -0.0910 -0.5911 33252TIP3 H256331 11.398 10.722 3.173 0.7269 -0.8141 -0.4100 33253TIP3 OH256332 5.545 0.971 2.351 0.2179 -0.0466 0.1061 33253TIP3 H156333 5.577 1.025 2.424 1.0569 -1.1612 0.6032 33253TIP3 H256334 5.582 1.011 2.273 1.3922 -0.2579 0.5289 33254TIP3 OH256335 7.880 3.842 1.567 -0.7207 0.1546 0.1797 33254TIP3 H156336 7.909 3.916 1.512 -0.3543 0.2510 0.4998 33254TIP3 H256337 7.937 3.770 1.541 -1.1868 -0.0689 -0.2494 33255TIP3 OH256338 10.625 0.586 12.466 0.5881 -0.3892 0.0556 33255TIP3 H156339 10.687 0.658 12.478 2.6569 -2.3642 2.1800 33255TIP3 H256340 10.541 0.621 12.498 1.1555 1.5137 -0.4114 33256TIP3 OH256341 10.187 7.724 12.990 0.1518 0.0877 -0.2754 33256TIP3 H156342 10.243 7.654 12.958 0.0991 0.4012 -1.0700 33256TIP3 H256343 10.103 7.683 13.006 0.6602 -0.4492 1.1990 33257TIP3 OH256344 0.074 4.362 12.506 -0.1720 -0.2112 0.0946 33257TIP3 H156345 -0.011 4.324 12.528 -0.4156 -0.1190 -0.6679 33257TIP3 H256346 0.137 4.311 12.558 -0.7472 0.2253 1.2643 33258TIP3 OH256347 11.467 8.170 9.505 0.2950 -0.7436 -0.0116 33258TIP3 H156348 11.444 8.100 9.566 1.1680 -1.4479 -0.4498 33258TIP3 H256349 11.433 8.140 9.421 0.7507 -0.6941 -0.2173 33259TIP3 OH256350 0.632 2.676 11.093 0.2438 0.6780 -0.0965 33259TIP3 H156351 0.657 2.635 11.010 0.3910 1.0940 -0.2604 33259TIP3 H256352 0.690 2.752 11.100 0.3390 0.5572 0.4643 33260TIP3 OH256353 5.259 6.421 4.379 0.3359 0.6191 -0.1613 33260TIP3 H156354 5.307 6.495 4.416 0.2350 0.4562 0.3017 33260TIP3 H256355 5.174 6.422 4.424 -0.4930 1.4979 -1.6597 33261TIP3 OH256356 11.695 1.133 12.943 -0.5872 0.2815 -0.6236 33261TIP3 H156357 11.706 1.090 12.859 3.3287 0.9665 -0.6687 33261TIP3 H256358 11.768 1.100 12.997 -2.1278 0.8987 2.0477 33262TIP3 OH256359 2.383 11.569 9.986 -0.1992 -0.5939 0.5126 33262TIP3 H156360 2.372 11.664 9.982 0.7298 -0.5169 -1.0626 33262TIP3 H256361 2.363 11.546 10.076 -0.9026 1.0386 0.8013 33263TIP3 OH256362 1.766 7.276 2.232 0.6200 0.2701 0.0396 33263TIP3 H156363 1.800 7.235 2.312 -0.6414 0.9809 0.9708 33263TIP3 H256364 1.790 7.369 2.241 -1.1233 0.7078 0.5155 33264TIP3 OH256365 4.117 3.638 4.606 -0.4414 -0.5161 -0.0618 33264TIP3 H156366 4.195 3.641 4.661 -1.5996 1.0677 1.6092 33264TIP3 H256367 4.129 3.560 4.552 1.8741 -0.7980 0.7378 33265TIP3 OH256368 9.479 4.570 2.200 0.4551 0.8113 -0.5453 33265TIP3 H156369 9.384 4.565 2.204 0.5034 0.5046 0.7411 33265TIP3 H256370 9.509 4.481 2.218 0.9890 1.3376 1.4685 33266TIP3 OH256371 9.544 8.202 2.264 -0.6580 -0.3854 0.4272 33266TIP3 H156372 9.523 8.277 2.320 -2.1640 -1.3304 1.2024 33266TIP3 H256373 9.566 8.132 2.325 1.1282 -0.5205 -0.2982 33267TIP3 OH256374 9.477 8.609 3.474 -0.1548 0.0302 0.6746 33267TIP3 H156375 9.542 8.607 3.404 -0.0218 -3.5061 0.7408 33267TIP3 H256376 9.396 8.635 3.430 0.7670 2.2766 0.1677 33268TIP3 OH256377 4.765 7.903 9.072 0.1233 0.7217 0.3095 33268TIP3 H156378 4.754 7.870 8.983 0.0237 1.3803 0.0740 33268TIP3 H256379 4.844 7.860 9.104 -0.6650 -0.6765 0.4521 33269TIP3 OH256380 1.873 10.021 10.233 -0.5063 -0.0920 0.5624 33269TIP3 H156381 1.831 10.089 10.182 -0.1657 -0.8810 -0.8262 33269TIP3 H256382 1.966 10.044 10.232 -0.0670 -1.6290 -1.7431 33270TIP3 OH256383 0.721 3.546 11.730 -0.3898 0.5571 -0.4973 33270TIP3 H156384 0.704 3.506 11.645 -0.6488 0.4204 -0.3823 33270TIP3 H256385 0.779 3.484 11.775 -0.2599 0.6253 -0.5710 33271TIP3 OH256386 5.890 5.323 2.059 -0.0238 -0.3406 0.4637 33271TIP3 H156387 5.974 5.359 2.030 0.3222 -1.1418 0.4316 33271TIP3 H256388 5.829 5.396 2.053 0.2700 -0.1936 -1.2486 33272TIP3 OH256389 10.580 10.773 4.151 0.2765 0.5069 0.2363 33272TIP3 H156390 10.587 10.867 4.171 1.1752 0.3535 0.7337 33272TIP3 H256391 10.487 10.758 4.137 0.2657 1.7776 -1.3725 33273TIP3 OH256392 6.165 4.931 3.532 0.1471 0.0038 -0.1481 33273TIP3 H156393 6.152 4.884 3.614 -0.1112 -0.2956 -0.3589 33273TIP3 H256394 6.085 4.984 3.521 0.8537 1.2726 0.5905 33274TIP3 OH256395 2.372 4.729 2.990 0.4103 0.4953 0.5347 33274TIP3 H156396 2.387 4.647 3.037 0.4659 -0.6875 -1.4490 33274TIP3 H256397 2.279 4.727 2.966 0.5876 0.6469 -0.1885 33275TIP3 OH256398 7.842 10.027 4.543 -0.1359 0.2884 0.3693 33275TIP3 H156399 7.864 10.119 4.524 -1.0937 0.2743 -0.9959 33275TIP3 H256400 7.749 10.030 4.568 0.0895 -0.1974 1.2536 33276TIP3 OH256401 6.613 11.531 2.772 -0.0475 0.4757 0.0769 33276TIP3 H156402 6.558 11.499 2.700 -0.2415 -1.2065 0.9259 33276TIP3 H256403 6.553 11.546 2.844 0.6256 -2.7303 1.4791 33277TIP3 OH256404 9.717 0.964 0.810 -0.0364 -0.7920 0.2891 33277TIP3 H156405 9.727 0.872 0.787 -0.3563 -0.8750 0.4703 33277TIP3 H256406 9.723 0.966 0.906 1.3120 -0.4477 0.2198 33278TIP3 OH256407 4.789 10.150 9.403 -0.0545 -0.1259 0.0643 33278TIP3 H156408 4.815 10.194 9.484 1.1724 1.6459 -1.2173 33278TIP3 H256409 4.811 10.212 9.334 -0.7162 -1.7373 -1.6764 33279TIP3 OH256410 6.200 11.187 0.256 -1.0356 0.1523 -0.5601 33279TIP3 H156411 6.134 11.224 0.196 0.0709 0.2862 -1.7392 33279TIP3 H256412 6.266 11.256 0.264 -0.4789 -0.4036 -0.3062 33280TIP3 OH256413 2.975 2.959 12.669 0.3303 0.6240 0.0916 33280TIP3 H156414 2.889 2.933 12.636 0.7506 0.0413 -0.5728 33280TIP3 H256415 3.016 2.877 12.697 0.8089 0.8548 0.0727 33281TIP3 OH256416 3.548 11.393 11.390 0.1182 -0.2955 -0.6048 33281TIP3 H156417 3.471 11.438 11.426 -0.4302 -0.4519 -1.5479 33281TIP3 H256418 3.521 11.301 11.384 1.1260 -0.7538 1.0254 33282TIP3 OH256419 2.524 8.063 8.982 -0.3242 -0.1810 -0.3723 33282TIP3 H156420 2.588 8.100 9.042 -1.4170 -0.7016 1.2007 33282TIP3 H256421 2.469 8.007 9.038 -3.5091 1.9126 -1.1305 33283TIP3 OH256422 6.662 0.295 2.855 -0.4694 -0.0632 -0.1171 33283TIP3 H156423 6.733 0.355 2.876 1.5792 -2.1195 -0.7265 33283TIP3 H256424 6.640 0.315 2.764 -0.3609 0.2700 -0.0710 33284TIP3 OH256425 5.741 1.792 1.927 -0.6901 0.5002 -0.5556 33284TIP3 H156426 5.675 1.751 1.982 -1.0791 0.9503 -0.6789 33284TIP3 H256427 5.711 1.775 1.837 -1.0338 1.3057 -0.6117 33285TIP3 OH256428 10.692 4.297 9.516 -0.0410 -0.4538 -0.1076 33285TIP3 H156429 10.767 4.346 9.483 -0.7448 0.1053 -0.9195 33285TIP3 H256430 10.714 4.279 9.608 0.8778 0.1004 -0.2049 33286TIP3 OH256431 10.047 6.771 11.541 -0.3606 -0.3033 0.0629 33286TIP3 H156432 10.089 6.813 11.466 0.1937 -0.6679 0.1602 33286TIP3 H256433 10.113 6.773 11.610 -0.8216 -0.0828 0.5059 33287TIP3 OH256434 10.434 1.960 10.038 0.1422 0.0890 0.3648 33287TIP3 H156435 10.373 1.924 10.103 0.3992 1.4478 1.4157 33287TIP3 H256436 10.404 1.923 9.955 -0.7235 -1.0378 1.1306 33288TIP3 OH256437 6.042 6.858 12.184 -0.6332 0.3265 -0.0312 33288TIP3 H156438 6.121 6.909 12.203 -1.7517 1.5013 1.7314 33288TIP3 H256439 6.006 6.899 12.105 -1.4926 2.3550 1.3314 33289TIP3 OH256440 10.106 3.937 12.512 -0.2941 -0.1251 -0.4377 33289TIP3 H156441 10.058 3.864 12.551 -1.3483 1.8101 2.1997 33289TIP3 H256442 10.037 3.997 12.483 0.5355 0.9887 -0.1337 33290TIP3 OH256443 8.873 6.033 1.015 -0.5698 0.9162 -0.1309 33290TIP3 H156444 8.900 6.123 1.031 1.8529 -0.2924 3.8859 33290TIP3 H256445 8.938 6.000 0.952 0.4138 1.1633 0.7348 33291TIP3 OH256446 2.841 5.130 1.479 -0.1452 -0.5294 0.0425 33291TIP3 H156447 2.772 5.188 1.509 -0.4278 -0.5771 -0.5048 33291TIP3 H256448 2.795 5.057 1.438 0.2113 -1.0195 0.5096 33292TIP3 OH256449 0.195 3.104 0.101 -0.6063 0.1673 -0.1367 33292TIP3 H156450 0.129 3.093 0.032 1.0385 -0.2276 -1.7219 33292TIP3 H256451 0.202 3.017 0.141 -0.9337 0.1706 -0.0710 33293TIP3 OH256452 2.233 1.953 3.788 -0.2460 -0.1815 -0.0688 33293TIP3 H156453 2.286 1.875 3.770 0.1178 0.1492 -0.4355 33293TIP3 H256454 2.269 1.987 3.870 1.4082 1.1315 -1.2900 33294TIP3 OH256455 1.865 2.012 12.631 -0.4700 -0.4482 0.2721 33294TIP3 H156456 1.949 1.965 12.625 -1.0980 -1.5780 0.0974 33294TIP3 H256457 1.835 2.020 12.541 0.0991 1.2192 0.1954 33295TIP3 OH256458 8.500 6.512 3.628 0.2934 0.0885 0.0868 33295TIP3 H156459 8.580 6.566 3.631 1.0002 -0.8937 -0.3732 33295TIP3 H256460 8.456 6.540 3.549 -0.0139 0.8810 0.5209 33296TIP3 OH256461 3.359 4.710 2.744 -0.4252 -0.1942 -0.0770 33296TIP3 H156462 3.384 4.715 2.652 -0.7370 -0.7309 -0.1909 33296TIP3 H256463 3.297 4.638 2.749 -0.4759 -0.1161 0.5410 33297TIP3 OH256464 5.934 11.263 3.547 0.6818 -0.0078 -0.0133 33297TIP3 H156465 5.992 11.289 3.475 0.7554 0.7013 0.2962 33297TIP3 H256466 5.986 11.199 3.597 -0.1084 -2.1423 -1.7246 33298TIP3 OH256467 4.316 4.739 10.056 -0.1187 -0.3275 0.1412 33298TIP3 H156468 4.318 4.834 10.041 1.6593 -0.1174 1.4074 33298TIP3 H256469 4.281 4.703 9.974 -1.0980 1.4189 -0.2718 33299TIP3 OH256470 7.532 7.425 8.813 0.0469 -0.3393 -0.5087 33299TIP3 H156471 7.537 7.485 8.888 -1.6176 -0.8281 0.0378 33299TIP3 H256472 7.605 7.450 8.757 0.3622 1.1062 0.5020 33300TIP3 OH256473 2.219 8.595 10.225 0.3644 -0.0853 0.2573 33300TIP3 H156474 2.267 8.558 10.299 -0.1760 -0.3849 0.4675 33300TIP3 H256475 2.215 8.523 10.162 -0.9228 -0.5087 0.7766 33301TIP3 OH256476 11.762 6.921 0.802 -0.6707 0.1822 -0.4055 33301TIP3 H156477 11.706 6.890 0.874 -1.1575 1.2118 -0.3265 33301TIP3 H256478 11.835 6.965 0.846 0.5828 -1.7073 -0.4887 33302TIP3 OH256479 4.642 2.011 11.537 0.2492 -0.2723 0.1663 33302TIP3 H156480 4.621 2.026 11.630 0.3364 -0.9446 0.3003 33302TIP3 H256481 4.693 1.930 11.537 -1.0077 -1.0810 -0.6293 33303TIP3 OH256482 6.294 2.514 3.482 0.4298 -0.0298 -0.7916 33303TIP3 H156483 6.247 2.442 3.524 1.4147 0.1743 0.7327 33303TIP3 H256484 6.364 2.472 3.433 1.8348 -0.1056 1.1746 33304TIP3 OH256485 10.961 3.194 0.061 -0.0966 0.5217 0.6405 33304TIP3 H156486 10.990 3.155 -0.021 0.5765 2.5365 -0.1373 33304TIP3 H256487 11.034 3.248 0.089 0.2209 -1.1405 3.3346 33305TIP3 OH256488 1.719 5.228 12.881 0.0550 -0.2074 0.3123 33305TIP3 H156489 1.661 5.161 12.844 -1.1325 1.1742 -0.4577 33305TIP3 H256490 1.798 5.223 12.828 -1.5368 1.6039 -2.4724 33306TIP3 OH256491 8.282 2.691 0.634 0.5755 0.3209 0.2030 33306TIP3 H156492 8.211 2.739 0.678 0.1694 -0.9934 1.0643 33306TIP3 H256493 8.253 2.684 0.543 -1.8067 -2.4545 1.0086 33307TIP3 OH256494 1.073 2.215 8.058 0.3928 -0.0830 -0.1698 33307TIP3 H156495 1.111 2.208 7.970 1.0736 1.2371 -0.0018 33307TIP3 H256496 1.008 2.144 8.061 1.1017 -0.8256 -1.3449 33308TIP3 OH256497 6.489 8.066 12.268 0.4851 -0.1379 -0.3655 33308TIP3 H156498 6.463 8.107 12.350 0.7598 0.0238 -0.3567 33308TIP3 H256499 6.458 8.126 12.200 1.1731 0.2555 -0.3423 33309TIP3 OH256500 5.289 2.664 12.182 0.2012 0.1184 -0.6621 33309TIP3 H156501 5.359 2.729 12.169 0.1290 0.1865 -0.7137 33309TIP3 H256502 5.213 2.716 12.208 0.5694 -0.0829 0.9015 33310TIP3 OH256503 8.723 8.993 2.779 0.2316 0.5425 0.0703 33310TIP3 H156504 8.741 8.940 2.701 -0.3214 0.4195 0.0228 33310TIP3 H256505 8.777 9.070 2.768 1.2676 -0.1321 0.2776 33311TIP3 OH256506 3.580 1.593 2.698 -0.0435 -0.4395 -0.5327 33311TIP3 H156507 3.506 1.532 2.699 -2.0016 1.8047 0.7456 33311TIP3 H256508 3.633 1.567 2.773 -0.1905 -1.2906 -0.7125 33312TIP3 OH256509 11.506 1.431 10.350 -0.1990 0.0123 0.0476 33312TIP3 H156510 11.488 1.353 10.403 0.1010 0.0460 0.1986 33312TIP3 H256511 11.566 1.401 10.282 -1.2216 -0.2197 -0.7775 33313TIP3 OH256512 4.807 7.112 12.323 -0.1352 -0.3163 0.7978 33313TIP3 H156513 4.834 7.152 12.405 -0.9303 2.8154 -0.3323 33313TIP3 H256514 4.849 7.164 12.255 -1.7061 -1.0374 -0.8242 33314TIP3 OH256515 3.779 10.946 2.607 0.3147 -0.3255 -0.2569 33314TIP3 H156516 3.736 10.905 2.682 2.3604 -1.0165 0.5862 33314TIP3 H256517 3.827 11.020 2.645 0.1213 0.2703 -1.1464 33315TIP3 OH256518 1.705 9.977 10.744 0.0956 0.1188 -0.0403 33315TIP3 H156519 1.730 9.944 10.831 -0.1971 0.2655 0.1012 33315TIP3 H256520 1.769 9.938 10.684 0.8136 0.6854 0.3429 33316TIP3 OH256521 5.646 10.280 9.756 0.5381 0.7968 0.2035 33316TIP3 H156522 5.633 10.345 9.688 -1.3954 0.3367 0.0891 33316TIP3 H256523 5.571 10.221 9.748 1.0953 -0.1775 1.7169 33317TIP3 OH256524 6.237 1.280 4.322 -0.3686 0.1457 0.6675 33317TIP3 H156525 6.290 1.231 4.385 0.5649 -0.2621 -0.3945 33317TIP3 H256526 6.231 1.368 4.359 0.6047 0.0459 1.0875 33318TIP3 OH256527 5.401 7.325 0.216 0.9638 -0.5449 -0.2628 33318TIP3 H156528 5.409 7.334 0.311 1.1347 0.7525 -0.3794 33318TIP3 H256529 5.378 7.233 0.203 0.2887 -0.6034 1.0718 33319TIP3 OH256530 3.141 6.709 4.090 -0.3680 -0.5990 0.1098 33319TIP3 H156531 3.103 6.797 4.095 -0.1173 -0.5054 0.3599 33319TIP3 H256532 3.149 6.681 4.181 -0.2401 -0.7909 0.0390 33320TIP3 OH256533 7.432 1.098 11.482 0.6211 -0.2191 -0.2213 33320TIP3 H156534 7.491 1.151 11.536 -0.3679 -0.4058 1.1078 33320TIP3 H256535 7.480 1.017 11.467 1.6225 0.5080 -1.1762 33321TIP3 OH256536 4.026 7.039 10.667 -0.3710 -0.3629 -0.5203 33321TIP3 H156537 3.966 6.969 10.643 -1.6899 0.0091 1.4406 33321TIP3 H256538 4.036 7.030 10.762 -0.1511 1.7511 -0.2928 33322TIP3 OH256539 8.727 7.992 12.593 -0.3943 -0.0785 0.7281 33322TIP3 H156540 8.676 7.912 12.603 0.1283 -0.9790 -2.5024 33322TIP3 H256541 8.688 8.053 12.655 -1.6475 -2.4176 2.4147 33323TIP3 OH256542 6.037 0.710 11.922 0.1128 -0.1686 -0.4519 33323TIP3 H156543 6.007 0.713 12.013 1.0913 -0.5023 -0.1093 33323TIP3 H256544 5.966 0.666 11.875 -0.0488 -0.7242 0.2932 33324TIP3 OH256545 2.966 3.337 1.629 0.5041 0.0564 -0.0875 33324TIP3 H156546 2.910 3.414 1.618 0.7795 0.1754 -0.6422 33324TIP3 H256547 2.958 3.289 1.547 1.1356 0.0191 -0.1319 33325TIP3 OH256548 4.543 3.755 11.569 0.2059 0.1962 0.6247 33325TIP3 H156549 4.490 3.793 11.499 -1.2947 -0.6990 1.2368 33325TIP3 H256550 4.505 3.669 11.585 1.0545 0.0297 1.9582 33326TIP3 OH256551 4.478 1.671 12.661 -0.1006 -0.4536 0.1219 33326TIP3 H156552 4.552 1.725 12.686 -0.2930 0.1924 -0.6678 33326TIP3 H256553 4.408 1.733 12.639 -0.3111 -1.0039 -0.8415 33327TIP3 OH256554 5.487 5.535 1.221 0.4165 0.0492 -0.2807 33327TIP3 H156555 5.569 5.581 1.204 0.2384 1.1721 1.5343 33327TIP3 H256556 5.434 5.599 1.270 -0.1087 -1.8004 1.7413 33328TIP3 OH256557 8.245 10.062 3.219 0.0644 0.0416 -0.0155 33328TIP3 H156558 8.272 10.140 3.170 -0.1628 1.1217 1.4979 33328TIP3 H256559 8.308 10.056 3.291 -1.5965 0.5394 1.5423 33329TIP3 OH256560 6.769 4.228 2.998 -0.1528 -0.4695 -0.0291 33329TIP3 H156561 6.735 4.151 2.953 1.1659 -0.7585 -0.6086 33329TIP3 H256562 6.814 4.277 2.928 1.9505 -0.9242 0.9216 33330TIP3 OH256563 6.302 8.377 0.064 0.3194 0.3043 0.2917 33330TIP3 H156564 6.240 8.449 0.074 -0.1287 0.0961 -0.8069 33330TIP3 H256565 6.384 8.411 0.101 -0.7041 0.1411 2.9138 33331TIP3 OH256566 9.995 4.391 3.471 -0.0046 0.2768 0.2073 33331TIP3 H156567 9.942 4.458 3.427 0.6435 -0.1436 -1.2794 33331TIP3 H256568 10.078 4.434 3.490 -0.5878 0.7271 1.9050 33332TIP3 OH256569 11.069 6.850 10.072 0.1910 -0.3991 -0.4739 33332TIP3 H156570 11.049 6.763 10.106 -0.2492 0.3324 1.2146 33332TIP3 H256571 11.160 6.843 10.043 0.3051 -1.3024 0.0394 33333TIP3 OH256572 9.115 11.266 9.970 0.1878 -0.5098 -0.1214 33333TIP3 H156573 9.063 11.298 10.044 2.1877 0.7427 0.8088 33333TIP3 H256574 9.183 11.212 10.010 0.0922 -1.5189 -1.2575 33334TIP3 OH256575 2.160 1.238 12.688 0.3503 -0.0279 -0.0510 33334TIP3 H156576 2.220 1.211 12.758 -0.2989 -0.6267 0.2908 33334TIP3 H256577 2.156 1.163 12.630 -0.8784 -0.4202 0.4989 33335TIP3 OH256578 0.827 2.377 12.415 -0.5451 0.0878 0.3586 33335TIP3 H156579 0.905 2.359 12.363 -0.2419 0.2301 0.7637 33335TIP3 H256580 0.837 2.325 12.494 -1.1987 -0.4328 0.1037 33336TIP3 OH256581 10.087 10.674 1.103 -0.1682 -0.1482 0.2452 33336TIP3 H156582 10.122 10.626 1.178 0.3388 -3.3183 -1.8506 33336TIP3 H256583 10.156 10.736 1.079 1.0391 -1.3705 0.4762 33337TIP3 OH256584 7.919 9.302 2.496 0.1458 0.0392 0.2668 33337TIP3 H156585 7.861 9.263 2.431 1.8368 -0.1967 -1.1712 33337TIP3 H256586 7.950 9.227 2.547 4.4650 -1.0454 -3.3526 33338TIP3 OH256587 9.020 2.809 1.255 0.1907 -0.2686 -0.4482 33338TIP3 H156588 8.934 2.775 1.233 0.0356 -0.6946 0.7560 33338TIP3 H256589 9.081 2.741 1.225 0.0050 -0.6906 0.1228 33339TIP3 OH256590 3.102 10.970 12.233 -0.5316 0.1541 -0.2753 33339TIP3 H156591 3.120 10.876 12.225 1.0842 0.1614 2.1441 33339TIP3 H256592 3.026 10.975 12.291 0.6762 0.3013 1.3665 33340TIP3 OH256593 10.704 1.281 9.481 0.5310 0.0183 0.0112 33340TIP3 H156594 10.627 1.277 9.537 0.7083 0.9454 0.3384 33340TIP3 H256595 10.703 1.369 9.444 1.8260 0.3104 0.5955 33341TIP3 OH256596 3.255 0.404 11.889 0.5088 -0.6773 0.1611 33341TIP3 H156597 3.309 0.472 11.930 0.6463 -0.6737 -0.0258 33341TIP3 H256598 3.249 0.429 11.797 -0.7449 -0.0805 0.3864 33342TIP3 OH256599 4.459 6.751 1.978 0.3707 -0.1730 -0.5153 33342TIP3 H156600 4.423 6.747 2.067 -1.0967 -0.9327 -1.0886 33342TIP3 H256601 4.384 6.776 1.923 1.3529 0.7334 -1.4889 33343TIP3 OH256602 10.042 4.891 12.287 0.2174 -0.9693 -0.2980 33343TIP3 H156603 9.977 4.850 12.343 0.1240 -3.1504 -1.8856 33343TIP3 H256604 10.120 4.836 12.297 1.5273 0.9769 0.7482 33344TIP3 OH256605 7.081 2.215 1.404 0.3956 -0.2284 0.1944 33344TIP3 H156606 7.095 2.122 1.389 1.6539 0.1083 -0.9019 33344TIP3 H256607 7.132 2.235 1.483 0.3313 -0.4205 0.2841 33345TIP3 OH256608 10.493 4.867 3.824 0.0100 0.5731 0.0533 33345TIP3 H156609 10.449 4.788 3.791 1.7823 -0.9034 1.0098 33345TIP3 H256610 10.484 4.861 3.919 0.3069 1.4553 0.1427 33346TIP3 OH256611 9.869 4.456 3.857 -0.4825 -0.0198 0.1506 33346TIP3 H156612 9.942 4.456 3.919 1.3498 -0.6131 -1.8806 33346TIP3 H256613 9.807 4.391 3.892 1.0759 -1.2539 0.7234 33347TIP3 OH256614 9.170 5.892 13.057 -0.3694 0.2635 0.3448 33347TIP3 H156615 9.212 5.813 13.093 -0.4015 0.5878 1.1080 33347TIP3 H256616 9.242 5.952 13.041 -0.4467 0.4635 0.7451 33348TIP3 OH256617 0.916 11.506 4.905 0.3270 -0.0790 1.1179 33348TIP3 H156618 0.895 11.521 4.813 0.5893 -0.6988 0.9477 33348TIP3 H256619 0.882 11.582 4.951 -0.6599 -0.2185 0.6303 33349TIP3 OH256620 7.798 6.567 3.065 0.6708 -0.6435 -0.7044 33349TIP3 H156621 7.855 6.600 3.134 -0.8754 1.4561 -0.3055 33349TIP3 H256622 7.748 6.644 3.037 -3.1778 -2.5384 0.2138 33350TIP3 OH256623 6.637 0.804 12.508 -0.5871 -0.0945 -0.4217 33350TIP3 H156624 6.706 0.738 12.515 0.7985 1.2013 -1.3376 33350TIP3 H256625 6.678 0.885 12.537 -0.9663 1.2076 -3.2652 33351TIP3 OH256626 2.104 5.564 4.613 -0.2670 0.5061 -0.5642 33351TIP3 H156627 2.159 5.502 4.564 -0.4949 -0.2999 0.1761 33351TIP3 H256628 2.017 5.525 4.612 0.0376 -0.4376 1.9065 33352TIP3 OH256629 9.638 7.580 10.564 -0.2193 -0.4487 -0.2236 33352TIP3 H156630 9.724 7.617 10.579 -0.1707 0.3252 -2.1283 33352TIP3 H256631 9.577 7.645 10.598 -0.0676 -0.2374 -0.3521 33353TIP3 OH256632 9.340 3.255 11.241 0.3767 0.0610 -0.5617 33353TIP3 H156633 9.278 3.323 11.216 -1.2410 -1.4393 -0.8870 33353TIP3 H256634 9.392 3.294 11.311 -2.1019 0.8982 0.9782 33354TIP3 OH256635 8.459 7.243 8.669 0.5216 0.0578 -0.4715 33354TIP3 H156636 8.545 7.273 8.642 0.4534 0.0479 -0.7019 33354TIP3 H256637 8.452 7.269 8.761 0.0816 1.6516 -0.9167 33355TIP3 OH256638 7.722 7.761 8.865 0.3201 0.2001 0.1430 33355TIP3 H156639 7.805 7.804 8.841 0.8828 -1.0813 -0.3143 33355TIP3 H256640 7.661 7.787 8.797 0.4751 0.7678 0.2147 33356TIP3 OH256641 11.613 5.159 0.861 0.1051 -0.1039 -0.0691 33356TIP3 H156642 11.535 5.213 0.860 0.3083 0.2154 0.8373 33356TIP3 H256643 11.583 5.073 0.893 -0.1895 -0.5154 -1.3754 33357TIP3 OH256644 9.979 5.449 8.687 -0.7986 -0.3824 -0.6865 33357TIP3 H156645 9.950 5.535 8.717 0.5920 0.0843 -0.6103 33357TIP3 H256646 10.070 5.463 8.659 -0.1949 -2.0408 0.3190 33358TIP3 OH256647 9.660 2.982 11.354 -0.2392 -0.3330 -0.1372 33358TIP3 H156648 9.649 3.040 11.278 -1.3235 -1.2925 -0.7490 33358TIP3 H256649 9.633 3.035 11.429 -2.9107 -0.5089 -0.8772 33359TIP3 OH256650 9.851 9.997 10.251 -0.2228 0.5357 0.5483 33359TIP3 H156651 9.761 10.013 10.223 0.3128 -1.4916 -3.0336 33359TIP3 H256652 9.905 10.030 10.179 1.5712 -2.2769 0.4318 33360TIP3 OH256653 10.594 2.125 11.253 0.9574 0.1689 0.2157 33360TIP3 H156654 10.592 2.212 11.213 0.2920 0.3992 0.7345 33360TIP3 H256655 10.505 2.091 11.241 0.5239 0.5375 2.1086 33361TIP3 OH256656 9.782 3.933 0.233 0.5274 0.1906 0.1803 33361TIP3 H156657 9.805 3.915 0.141 0.0617 0.0755 0.0843 33361TIP3 H256658 9.761 4.027 0.234 2.4630 0.6547 0.5787 33362TIP3 OH256659 11.185 11.769 1.861 0.4456 0.8166 0.1225 33362TIP3 H156660 11.214 11.682 1.890 -0.2394 0.5155 -0.0744 33362TIP3 H256661 11.225 11.830 1.924 -2.2193 0.1113 2.7455 33363TIP3 OH256662 11.455 6.982 11.186 1.2406 -0.2694 0.6986 33363TIP3 H156663 11.544 6.969 11.219 1.2929 0.4586 0.8601 33363TIP3 H256664 11.417 7.046 11.245 0.4996 -0.8076 0.8119 33364TIP3 OH256665 6.487 1.687 3.357 0.4859 0.1832 0.4153 33364TIP3 H156666 6.553 1.634 3.402 0.5702 1.8752 2.4103 33364TIP3 H256667 6.537 1.759 3.319 -0.0443 0.8670 0.9845 33365TIP3 OH256668 10.257 2.551 8.533 -0.0627 -0.8376 -0.6242 33365TIP3 H156669 10.334 2.536 8.587 1.1014 -1.1674 -2.2857 33365TIP3 H256670 10.240 2.645 8.541 -0.1051 -0.9318 0.5224 33366TIP3 OH256671 1.895 6.226 10.415 0.3651 0.1399 -0.5334 33366TIP3 H156672 1.961 6.171 10.457 -0.7778 -1.5120 -0.8151 33366TIP3 H256673 1.941 6.308 10.396 1.9169 -0.4236 0.5669 33367TIP3 OH256674 1.907 5.361 9.854 -0.5178 -0.3214 0.3766 33367TIP3 H156675 1.985 5.398 9.895 -0.7307 -0.5040 0.9512 33367TIP3 H256676 1.940 5.288 9.801 -0.4119 -1.1560 1.5512 33368TIP3 OH256677 5.499 4.403 10.795 -0.1079 -0.2708 -1.0935 33368TIP3 H156678 5.588 4.435 10.782 -0.3509 3.7500 3.9190 33368TIP3 H256679 5.510 4.317 10.836 1.6843 0.7725 0.7917 33369TIP3 OH256680 3.760 5.318 11.811 0.9226 -0.1390 -0.3933 33369TIP3 H156681 3.709 5.254 11.861 -1.1215 0.4819 -1.5727 33369TIP3 H256682 3.729 5.309 11.721 0.5252 2.4622 -0.6154 33370TIP3 OH256683 8.420 3.197 1.232 -0.0176 0.5568 -1.0755 33370TIP3 H156684 8.511 3.177 1.252 -0.0565 1.4005 0.0785 33370TIP3 H256685 8.377 3.112 1.223 0.8302 0.1547 -1.4592 33371TIP3 OH256686 5.709 2.358 10.631 0.1456 -0.6502 0.0737 33371TIP3 H156687 5.775 2.357 10.701 0.8426 -1.0533 -0.5819 33371TIP3 H256688 5.656 2.435 10.650 1.0901 -0.0447 0.3510 33372TIP3 OH256689 3.027 3.811 11.483 0.5747 -0.7750 0.1493 33372TIP3 H156690 3.117 3.782 11.494 0.8891 -1.0225 -2.3998 33372TIP3 H256691 3.013 3.812 11.388 -1.6933 0.5336 0.4016 33373TIP3 OH256692 1.128 5.037 10.816 0.2857 0.0903 0.2093 33373TIP3 H156693 1.153 4.956 10.771 0.1001 0.1649 -0.0301 33373TIP3 H256694 1.144 5.018 10.908 -1.2649 -0.8140 0.3398 33374TIP3 OH256695 0.454 10.790 10.630 -0.2551 -0.0078 -0.2863 33374TIP3 H156696 0.548 10.796 10.614 0.0486 -2.3605 0.3426 33374TIP3 H256697 0.447 10.758 10.720 -1.7477 2.0874 0.4296 33375TIP3 OH256698 7.668 9.164 9.349 0.0817 -0.4722 0.0341 33375TIP3 H156699 7.685 9.104 9.277 -3.0222 0.7209 -1.8878 33375TIP3 H256700 7.712 9.245 9.322 1.6541 -0.9287 1.1247 33376TIP3 OH256701 6.276 7.786 1.009 0.1929 -0.1642 -0.0550 33376TIP3 H156702 6.332 7.858 0.980 -1.3289 1.5482 0.9733 33376TIP3 H256703 6.269 7.728 0.933 0.0479 1.7174 -1.5498 33377TIP3 OH256704 11.497 10.566 11.859 -0.2724 -0.2310 -0.2329 33377TIP3 H156705 11.531 10.632 11.799 -2.1980 1.2440 0.2022 33377TIP3 H256706 11.533 10.589 11.944 1.3908 -1.5358 -0.5321 33378TIP3 OH256707 11.641 9.702 0.378 -0.0691 0.3261 0.0569 33378TIP3 H156708 11.703 9.630 0.390 0.3219 0.4263 -1.2279 33378TIP3 H256709 11.677 9.774 0.430 2.8735 1.5502 -3.2680 33379TIP3 OH256710 5.853 10.716 11.403 0.6916 0.3539 0.3678 33379TIP3 H156711 5.938 10.673 11.394 1.0129 1.0534 -0.0312 33379TIP3 H256712 5.790 10.654 11.365 1.0693 -0.0301 0.3740 33380TIP3 OH256713 3.645 6.812 2.558 -0.1930 -0.5772 0.1919 33380TIP3 H156714 3.712 6.807 2.490 0.6451 -0.9763 1.0276 33380TIP3 H256715 3.610 6.901 2.551 0.1358 -0.5027 -0.5219 33381TIP3 OH256716 8.869 4.581 8.841 0.2042 -0.2658 0.7954 33381TIP3 H156717 8.859 4.495 8.882 -0.8345 -1.3669 -1.6068 33381TIP3 H256718 8.814 4.639 8.893 -1.0481 -1.5894 0.9959 33382TIP3 OH256719 10.418 8.829 0.262 -0.4950 -0.9593 -0.3486 33382TIP3 H156720 10.446 8.853 0.174 -0.4838 1.1878 0.1805 33382TIP3 H256721 10.499 8.814 0.310 -0.3074 1.2771 0.1376 33383TIP3 OH256722 11.416 8.370 9.101 -0.1332 -0.1801 0.5708 33383TIP3 H156723 11.401 8.300 9.038 -0.6736 1.2199 -0.9185 33383TIP3 H256724 11.336 8.422 9.099 0.2009 0.4194 1.7466 33384TIP3 OH256725 11.177 5.733 4.043 -0.1335 0.2971 -0.1483 33384TIP3 H156726 11.217 5.717 3.958 0.2809 0.3047 0.0442 33384TIP3 H256727 11.137 5.650 4.068 0.6450 0.0007 0.1267 33385TIP3 OH256728 7.528 4.072 11.790 -0.3546 -0.3497 -0.5450 33385TIP3 H156729 7.561 4.123 11.716 -2.0147 -1.2515 -1.9842 33385TIP3 H256730 7.446 4.115 11.814 0.3258 0.1402 1.0557 33386TIP3 OH256731 2.030 1.354 9.204 -0.5077 -0.2190 0.0435 33386TIP3 H156732 2.049 1.395 9.289 1.6390 -3.0087 1.0649 33386TIP3 H256733 1.955 1.298 9.222 -0.4736 -0.3080 -0.0993 33387TIP3 OH256734 8.229 3.705 9.437 -0.3619 0.6748 0.0257 33387TIP3 H156735 8.304 3.702 9.496 0.4645 -0.3055 -1.0528 33387TIP3 H256736 8.233 3.792 9.397 -1.2175 1.5550 1.7216 33388TIP3 OH256737 5.075 10.862 2.170 0.1062 0.1687 0.8314 33388TIP3 H156738 5.083 10.895 2.081 2.0243 -0.7182 0.6413 33388TIP3 H256739 4.991 10.897 2.200 -0.1174 1.3176 -0.9521 33389TIP3 OH256740 5.254 5.901 10.315 -0.0908 0.2129 -0.4368 33389TIP3 H156741 5.220 5.822 10.274 -1.5619 1.0038 -0.8173 33389TIP3 H256742 5.177 5.954 10.332 0.5907 0.4792 2.1958 33390TIP3 OH256743 10.603 5.769 9.707 0.4376 -0.0588 0.0246 33390TIP3 H156744 10.581 5.840 9.647 -0.6617 -0.8442 -0.5294 33390TIP3 H256745 10.558 5.792 9.788 0.0185 -0.1719 -0.1779 33391TIP3 OH256746 10.089 10.398 9.854 0.1341 -0.2591 -0.0310 33391TIP3 H156747 10.053 10.323 9.807 0.7035 -0.1567 -0.6645 33391TIP3 H256748 10.161 10.428 9.798 -1.9430 2.6425 -1.3875 33392TIP3 OH256749 10.551 0.725 9.229 0.1487 0.8256 0.1518 33392TIP3 H156750 10.568 0.701 9.138 -0.5985 -0.8551 0.4188 33392TIP3 H256751 10.484 0.664 9.258 0.2747 1.4200 1.8063 33393TIP3 OH256752 5.122 5.675 10.629 0.1725 -0.0825 0.0558 33393TIP3 H156753 5.038 5.664 10.585 -0.5463 -0.2908 1.4035 33393TIP3 H256754 5.101 5.667 10.722 1.5727 0.6403 0.4643 33394TIP3 OH256755 10.336 10.072 12.698 -0.2330 0.4463 0.6921 33394TIP3 H156756 10.296 10.110 12.777 -1.7479 -2.1683 1.2945 33394TIP3 H256757 10.429 10.068 12.719 -0.6219 -0.3623 2.4820 33395TIP3 OH256758 8.017 2.185 2.982 -0.5014 0.4343 0.3213 33395TIP3 H156759 7.949 2.249 2.962 -0.9996 -0.3221 -0.5245 33395TIP3 H256760 8.009 2.169 3.076 -1.2778 0.6075 0.2881 33396TIP3 OH256761 0.384 5.266 2.649 -0.0194 0.1454 -0.7732 33396TIP3 H156762 0.367 5.331 2.717 -0.4376 1.6806 -2.2526 33396TIP3 H256763 0.321 5.287 2.580 -0.3155 -2.0089 -1.2322 33397TIP3 OH256764 9.129 4.311 1.353 -0.0578 0.0167 0.4047 33397TIP3 H156765 9.052 4.327 1.298 -0.2092 0.2705 0.6840 33397TIP3 H256766 9.175 4.395 1.355 -1.5770 0.8820 2.9959 33398TIP3 OH256767 9.127 2.375 0.325 -0.3736 -0.0719 -0.0230 33398TIP3 H156768 9.209 2.425 0.334 1.3440 -2.6092 -0.4904 33398TIP3 H256769 9.065 2.420 0.383 2.2852 0.0576 2.9950 33399TIP3 OH256770 1.231 0.601 4.590 0.3847 0.2135 -0.0781 33399TIP3 H156771 1.257 0.638 4.675 -0.2582 -1.6236 0.9658 33399TIP3 H256772 1.223 0.507 4.606 0.0532 -0.1535 -2.1455 33400TIP3 OH256773 6.854 3.498 4.774 -0.4939 0.2446 0.2621 33400TIP3 H156774 6.918 3.466 4.838 2.2772 -0.5487 -2.6200 33400TIP3 H256775 6.878 3.590 4.761 -0.6713 0.2487 -0.0386 33401TIP3 OH256776 1.454 8.254 3.570 -0.3909 0.7456 -0.6046 33401TIP3 H156777 1.443 8.333 3.624 -1.1086 0.2036 0.0630 33401TIP3 H256778 1.448 8.286 3.480 0.8921 1.6734 -0.3943 33402TIP3 OH256779 3.580 10.859 1.818 -0.5868 0.5242 -0.2728 33402TIP3 H156780 3.532 10.894 1.743 0.5841 -0.9417 -1.7915 33402TIP3 H256781 3.562 10.920 1.889 -2.3200 1.5789 -1.5464 33403TIP3 OH256782 7.207 2.002 4.375 0.3805 0.4026 -0.0638 33403TIP3 H156783 7.289 2.011 4.328 1.3327 0.9288 1.6311 33403TIP3 H256784 7.221 1.928 4.434 -1.1650 -0.9433 -1.2713 33404TIP3 OH256785 11.475 3.152 0.936 0.0607 -0.0964 -0.3034 33404TIP3 H156786 11.499 3.121 0.849 1.4187 0.0376 0.0099 33404TIP3 H256787 11.554 3.196 0.969 -0.6917 0.5775 0.6678 33405TIP3 OH256788 9.909 1.877 0.012 -0.1706 0.1409 -0.1009 33405TIP3 H156789 9.975 1.809 -0.001 1.3712 1.7946 -1.5091 33405TIP3 H256790 9.827 1.830 0.024 0.7060 -1.9384 -1.8045 33406TIP3 OH256791 7.164 4.952 11.364 0.0960 0.3921 0.5975 33406TIP3 H156792 7.155 4.999 11.447 0.0189 -0.4339 1.0736 33406TIP3 H256793 7.197 5.017 11.302 1.3838 0.7220 1.5854 33407TIP3 OH256794 7.982 9.970 3.215 0.3653 -0.0156 0.4631 33407TIP3 H156795 8.068 9.999 3.183 0.6421 -1.1157 0.1567 33407TIP3 H256796 8.003 9.906 3.283 -0.2270 0.9067 1.5381 33408TIP3 OH256797 0.331 3.964 3.217 0.0598 -0.9311 0.0065 33408TIP3 H156798 0.313 3.890 3.158 -0.5864 -2.0347 1.5334 33408TIP3 H256799 0.254 3.969 3.273 -0.0322 1.1121 -0.2326 33409TIP3 OH256800 10.551 0.752 11.940 0.6410 -0.1782 -0.4512 33409TIP3 H156801 10.515 0.841 11.946 -2.0027 -1.1193 -1.1721 33409TIP3 H256802 10.527 0.711 12.024 -0.2916 -0.9041 -1.0514 33410TIP3 OH256803 6.631 9.136 2.644 0.1298 0.7652 0.5851 33410TIP3 H156804 6.709 9.085 2.664 1.2267 1.5443 -1.4042 33410TIP3 H256805 6.642 9.218 2.693 0.9551 1.1646 -0.2343 33411TIP3 OH256806 6.548 11.776 3.792 -0.9311 -0.1218 -0.2134 33411TIP3 H156807 6.568 11.771 3.698 0.7246 1.0664 0.0387 33411TIP3 H256808 6.576 11.691 3.827 1.4028 0.5517 -0.3179 33412TIP3 OH256809 3.071 4.110 2.269 -0.9148 0.0154 0.3049 33412TIP3 H156810 2.977 4.097 2.262 -0.8118 -0.6018 -0.0488 33412TIP3 H256811 3.085 4.202 2.247 -1.4890 0.2510 0.9116 33413TIP3 OH256812 10.257 8.063 3.664 0.3389 0.6409 -0.7040 33413TIP3 H156813 10.226 8.140 3.616 0.1614 1.4674 0.6861 33413TIP3 H256814 10.178 8.022 3.697 0.5343 0.8595 0.0390 33414TIP3 OH256815 3.927 1.499 0.266 -0.2666 -0.1383 0.9002 33414TIP3 H156816 3.992 1.567 0.245 2.5585 -1.7359 3.5309 33414TIP3 H256817 3.900 1.465 0.181 0.6344 2.1355 -0.3940 33415TIP3 OH256818 1.939 5.744 0.909 -0.3196 -0.3500 -0.0891 33415TIP3 H156819 1.856 5.720 0.950 -0.6447 1.2522 0.2473 33415TIP3 H256820 2.004 5.692 0.956 -0.7606 0.8844 2.0249 33416TIP3 OH256821 9.452 3.531 10.617 0.3490 0.3154 0.1925 33416TIP3 H156822 9.544 3.553 10.601 -0.1157 1.6048 -0.9092 33416TIP3 H256823 9.427 3.479 10.541 0.0635 0.3261 0.2798 33417TIP3 OH256824 10.338 3.033 10.243 -0.1302 0.1545 0.0080 33417TIP3 H156825 10.280 3.100 10.279 -0.6028 -0.6792 0.8410 33417TIP3 H256826 10.397 3.011 10.316 1.4348 1.1661 -0.8837 33418TIP3 OH256827 0.827 3.532 1.621 -0.5917 -0.4130 -0.3525 33418TIP3 H156828 0.822 3.465 1.553 -0.9440 0.6717 -1.4341 33418TIP3 H256829 0.743 3.577 1.615 0.7188 2.0286 -1.6932 33419TIP3 OH256830 5.400 4.565 11.766 0.1646 0.1497 0.0227 33419TIP3 H156831 5.487 4.577 11.803 0.7732 -0.2779 -1.2147 33419TIP3 H256832 5.366 4.486 11.810 1.6209 -1.4572 -1.5797 33420TIP3 OH256833 5.365 4.419 2.950 -0.2031 -0.6017 -0.4511 33420TIP3 H156834 5.452 4.407 2.911 0.1864 -0.0121 0.2060 33420TIP3 H256835 5.318 4.473 2.886 0.6233 0.8513 0.1038 33421TIP3 OH256836 1.933 10.258 9.921 -0.5628 0.3051 -0.6905 33421TIP3 H156837 2.006 10.284 9.978 -0.9692 -0.2661 0.0924 33421TIP3 H256838 1.855 10.292 9.965 -0.9794 -1.0915 -0.3239 33422TIP3 OH256839 0.942 7.703 1.315 0.0876 -0.4767 0.4354 33422TIP3 H156840 0.967 7.666 1.399 0.6207 0.3038 0.6349 33422TIP3 H256841 0.859 7.749 1.332 -0.1984 -0.9542 0.3520 33423TIP3 OH256842 11.539 3.456 2.574 0.3662 0.5188 -0.3331 33423TIP3 H156843 11.516 3.411 2.493 -1.6506 -0.9493 0.9609 33423TIP3 H256844 11.501 3.543 2.565 1.0941 0.7509 -1.3608 33424TIP3 OH256845 1.094 4.461 10.009 -0.2200 -0.1728 -0.1806 33424TIP3 H156846 1.115 4.437 9.919 1.6788 -0.5940 0.3324 33424TIP3 H256847 1.048 4.544 10.001 1.2774 0.5909 -1.4791 33425TIP3 OH256848 7.414 3.858 12.436 -0.2350 0.4064 0.0643 33425TIP3 H156849 7.504 3.879 12.462 0.0996 0.8128 -1.3158 33425TIP3 H256850 7.406 3.895 12.348 -1.4664 -0.4122 -0.1882 33426TIP3 OH256851 10.927 2.693 11.056 -0.0896 0.2032 0.4359 33426TIP3 H156852 10.883 2.627 11.110 -1.5860 -0.2347 -1.2475 33426TIP3 H256853 11.004 2.648 11.022 0.1102 0.0430 1.0814 33427TIP3 OH256854 9.990 2.790 0.245 -0.1867 -0.1051 0.3118 33427TIP3 H156855 9.905 2.759 0.278 -1.9077 1.8974 -1.8453 33427TIP3 H256856 9.992 2.760 0.154 1.3793 -0.0120 0.3011 33428TIP3 OH256857 11.728 1.530 0.654 0.4216 0.4058 0.2415 33428TIP3 H156858 11.657 1.466 0.667 -0.4250 0.9624 -1.3718 33428TIP3 H256859 11.806 1.477 0.640 -0.3138 -0.3161 -1.3195 33429TIP3 OH256860 7.987 10.080 3.824 -0.0951 -0.5673 0.1882 33429TIP3 H156861 7.949 10.003 3.866 1.2393 -2.0436 -1.1560 33429TIP3 H256862 8.053 10.044 3.764 2.2365 1.7473 1.1995 33430TIP3 OH256863 2.985 2.064 11.595 -0.3249 -0.4849 -0.1632 33430TIP3 H156864 2.967 2.095 11.683 0.2731 -4.8671 1.7591 33430TIP3 H256865 3.081 2.063 11.590 -0.3410 -1.2443 -0.4271 33431TIP3 OH256866 0.023 1.184 3.123 0.5269 -0.3363 -0.5482 33431TIP3 H156867 -0.032 1.244 3.173 1.8555 0.2062 0.3246 33431TIP3 H256868 0.011 1.099 3.165 0.9324 -0.0650 0.1349 33432TIP3 OH256869 3.668 5.569 11.882 -0.0189 -0.2046 0.1993 33432TIP3 H156870 3.682 5.496 11.822 2.5787 -0.2707 0.7767 33432TIP3 H256871 3.572 5.574 11.891 -0.3802 -1.8717 -1.8156 33433TIP3 OH256872 1.154 4.041 11.287 -0.2732 0.4859 -0.2308 33433TIP3 H156873 1.063 4.070 11.276 -0.6784 -0.6041 0.0231 33433TIP3 H256874 1.199 4.073 11.209 -1.0076 0.5843 -0.6278 33434TIP3 OH256875 11.585 3.929 9.607 -0.6125 0.0155 0.4484 33434TIP3 H156876 11.577 4.009 9.556 -1.3969 0.5295 1.3377 33434TIP3 H256877 11.553 3.953 9.695 -1.9255 -1.5208 0.4537 33435TIP3 OH256878 10.211 4.299 1.244 -0.4116 -0.5692 0.6190 33435TIP3 H156879 10.222 4.361 1.173 -0.0865 -1.6205 -0.2716 33435TIP3 H256880 10.160 4.227 1.206 -0.7652 -0.8679 1.6160 33436TIP3 OH256881 0.318 3.142 10.409 0.1617 0.3450 0.2410 33436TIP3 H156882 0.267 3.061 10.416 -0.4779 0.7587 0.4857 33436TIP3 H256883 0.258 3.204 10.367 0.3460 0.9331 0.8294 33437TIP3 OH256884 2.830 9.370 2.660 0.2728 -0.0678 0.3163 33437TIP3 H156885 2.887 9.387 2.735 -0.4008 0.1399 0.7919 33437TIP3 H256886 2.886 9.327 2.596 0.8302 -0.3564 0.9898 33438TIP3 OH256887 10.207 1.272 8.625 0.8323 -0.0268 0.3524 33438TIP3 H156888 10.264 1.338 8.585 1.1914 -0.3289 0.3560 33438TIP3 H256889 10.118 1.301 8.604 0.9341 1.1415 1.4514 33439TIP3 OH256890 10.885 6.940 3.435 0.4419 -0.1089 -0.5875 33439TIP3 H156891 10.801 6.973 3.466 0.5063 -1.2323 0.9270 33439TIP3 H256892 10.891 6.970 3.344 -0.8077 1.4243 -0.2041 33440TIP3 OH256893 5.916 1.877 4.742 -0.8471 0.3605 0.4425 33440TIP3 H156894 5.885 1.923 4.820 -0.3483 -0.4772 1.1500 33440TIP3 H256895 5.869 1.919 4.669 -0.4478 1.9408 1.0552 33441TIP3 OH256896 1.354 10.439 11.460 0.0007 0.1597 -0.2828 33441TIP3 H156897 1.437 10.466 11.420 0.1459 2.2891 1.2526 33441TIP3 H256898 1.349 10.489 11.542 -2.6264 -0.1742 -0.1319 33442TIP3 OH256899 1.501 4.109 12.238 -0.5040 0.1212 0.0235 33442TIP3 H156900 1.564 4.039 12.257 1.3648 1.9381 0.8066 33442TIP3 H256901 1.438 4.105 12.310 1.1124 0.8801 1.5548 33443TIP3 OH256902 11.536 0.589 10.078 -0.2134 -0.6337 -0.5296 33443TIP3 H156903 11.593 0.666 10.069 0.0963 -0.6375 1.0935 33443TIP3 H256904 11.526 0.556 9.989 0.3872 0.7617 -1.1414 33444TIP3 OH256905 2.762 6.908 12.182 -0.3448 0.5750 0.2676 33444TIP3 H156906 2.817 6.985 12.169 -0.1845 1.0023 2.8746 33444TIP3 H256907 2.820 6.844 12.223 -0.0370 -1.6468 -3.2406 33445TIP3 OH256908 4.051 4.190 0.183 0.1347 0.0571 -0.2512 33445TIP3 H156909 4.080 4.186 0.275 -0.8273 0.7448 0.1054 33445TIP3 H256910 4.020 4.102 0.164 -1.4845 0.3570 0.7482 33446TIP3 OH256911 1.013 1.656 8.738 -0.4949 -0.4673 0.4376 33446TIP3 H156912 1.033 1.567 8.709 0.8299 0.3021 -1.2206 33446TIP3 H256913 1.098 1.695 8.757 -0.6563 1.3792 -2.0041 33447TIP3 OH256914 3.358 7.025 2.084 -0.2005 -0.1422 0.1372 33447TIP3 H156915 3.311 7.105 2.059 0.5399 0.4161 0.5086 33447TIP3 H256916 3.443 7.055 2.115 0.0868 -1.0779 0.2973 33448TIP3 OH256917 6.774 7.650 3.724 -0.0983 -0.5668 -0.1149 33448TIP3 H156918 6.843 7.589 3.749 0.8912 1.2311 1.8148 33448TIP3 H256919 6.703 7.594 3.692 1.2065 -2.6256 0.4284 33449TIP3 OH256920 6.328 3.887 2.778 0.0572 0.6872 0.1036 33449TIP3 H156921 6.243 3.883 2.735 -0.2966 1.5466 0.6846 33449TIP3 H256922 6.341 3.980 2.798 1.4112 0.6644 -0.5003 33450TIP3 OH256923 11.258 3.393 8.725 0.4620 0.1278 -0.5107 33450TIP3 H156924 11.278 3.348 8.808 -0.2285 -0.7551 -0.8032 33450TIP3 H256925 11.284 3.331 8.658 -0.4372 0.1941 -0.9315 33451TIP3 OH256926 5.867 1.093 1.959 0.3548 0.6101 -0.0569 33451TIP3 H156927 5.937 1.158 1.953 -0.3105 1.3163 -0.3078 33451TIP3 H256928 5.839 1.080 1.868 -1.2257 1.8984 0.1894 33452TIP3 OH256929 4.569 10.529 8.430 -0.1510 -0.1664 -0.5372 33452TIP3 H156930 4.523 10.446 8.419 0.2570 -0.4896 0.1653 33452TIP3 H256931 4.657 10.504 8.459 0.5767 0.4235 -2.1193 33453TIP3 OH256932 9.869 3.540 11.931 0.1917 0.2657 -0.4733 33453TIP3 H156933 9.783 3.569 11.901 0.6854 1.0351 -1.2094 33453TIP3 H256934 9.856 3.517 12.023 -0.7316 0.6444 -0.4965 33454TIP3 OH256935 6.295 7.510 9.893 -0.2648 -0.5154 -0.1740 33454TIP3 H156936 6.234 7.553 9.834 -1.6275 -0.7129 1.0339 33454TIP3 H256937 6.298 7.419 9.863 -0.5920 -0.5097 -0.2172 33455TIP3 OH256938 3.240 0.745 9.730 -0.0738 0.4120 0.3652 33455TIP3 H156939 3.270 0.817 9.785 3.2577 -1.0882 0.7504 33455TIP3 H256940 3.277 0.765 9.644 0.8653 -0.7641 0.4741 33456TIP3 OH256941 3.471 11.160 3.968 0.3169 0.2688 0.5172 33456TIP3 H156942 3.543 11.110 4.009 0.0177 -0.3482 0.3121 33456TIP3 H256943 3.486 11.250 3.995 1.2315 0.1635 0.3958 33457TIP3 OH256944 0.815 8.731 0.681 -0.1378 0.3435 -0.0184 33457TIP3 H156945 0.906 8.737 0.650 0.1256 0.7245 0.8069 33457TIP3 H256946 0.777 8.816 0.661 -0.5563 -0.0673 -1.0594 33458TIP3 OH256947 2.190 8.837 3.096 -0.0065 0.2040 0.2068 33458TIP3 H156948 2.206 8.907 3.160 0.5034 -0.6824 1.0814 33458TIP3 H256949 2.247 8.765 3.124 -1.2453 -0.9327 -0.0696 33459TIP3 OH256950 2.306 8.697 10.900 0.0858 0.6021 -0.1188 33459TIP3 H156951 2.352 8.745 10.832 -0.2988 -0.4987 -1.1976 33459TIP3 H256952 2.343 8.609 10.896 -0.9815 0.1328 0.0729 33460TIP3 OH256953 11.603 2.350 12.314 -0.7387 -0.0917 -0.4754 33460TIP3 H156954 11.613 2.344 12.409 0.3777 0.8753 -0.5118 33460TIP3 H256955 11.606 2.260 12.284 3.1548 -0.2871 0.0530 33461TIP3 OH256956 1.739 1.878 2.699 -0.0863 0.1612 -0.3177 33461TIP3 H156957 1.762 1.833 2.780 -0.1669 1.5270 0.5056 33461TIP3 H256958 1.822 1.889 2.653 -0.2856 -2.3376 -1.3893 33462TIP3 OH256959 3.382 10.756 2.065 0.2413 -0.1957 -0.0745 33462TIP3 H156960 3.323 10.706 2.120 -1.5541 2.8236 0.9902 33462TIP3 H256961 3.340 10.758 1.979 1.1240 -1.7166 -0.5836 33463TIP3 OH256962 8.947 4.072 2.204 0.3607 0.1994 0.1780 33463TIP3 H156963 8.932 4.088 2.111 -1.1309 1.7267 0.6292 33463TIP3 H256964 8.868 4.025 2.233 -0.3176 1.8316 1.1094 33464TIP3 OH256965 3.620 7.980 9.284 -0.0423 -0.2478 1.1930 33464TIP3 H156966 3.698 7.950 9.237 0.0205 -0.8450 1.6698 33464TIP3 H256967 3.651 8.053 9.337 -0.2200 0.7767 -0.0625 33465TIP3 OH256968 6.743 2.516 3.180 -0.3210 -0.0381 -0.1011 33465TIP3 H156969 6.796 2.459 3.124 -0.2499 0.4086 -0.4908 33465TIP3 H256970 6.797 2.528 3.258 -0.5966 -1.0008 0.2573 33466TIP3 OH256971 1.690 7.898 2.833 0.4785 0.9116 -0.3852 33466TIP3 H156972 1.680 7.818 2.884 1.4018 0.4866 -0.8526 33466TIP3 H256973 1.644 7.880 2.751 1.6819 0.3822 -0.9801 33467TIP3 OH256974 0.308 9.419 2.784 -0.2183 -0.2007 -0.1005 33467TIP3 H156975 0.337 9.377 2.865 0.4209 0.8544 0.2378 33467TIP3 H256976 0.212 9.422 2.792 -0.3435 -2.0291 -0.3875 33468TIP3 OH256977 5.204 4.974 9.263 -0.1232 0.0003 -0.0519 33468TIP3 H156978 5.133 4.914 9.239 0.8321 -0.5719 -1.5408 33468TIP3 H256979 5.164 5.033 9.328 -2.1561 0.1325 -1.3394 33469TIP3 OH256980 6.680 3.097 10.615 0.1302 0.2912 0.5239 33469TIP3 H156981 6.596 3.054 10.631 1.0789 -0.8321 3.0052 33469TIP3 H256982 6.701 3.141 10.698 1.3587 1.7607 -0.5006 33470TIP3 OH256983 1.295 0.704 12.864 -0.2807 0.3507 0.3423 33470TIP3 H156984 1.265 0.779 12.814 -0.3548 0.9158 1.2096 33470TIP3 H256985 1.378 0.678 12.823 -0.3341 0.8072 -0.0532 33471TIP3 OH256986 8.855 4.746 4.012 0.5384 0.2752 -0.4257 33471TIP3 H156987 8.892 4.663 4.043 1.2756 0.1973 -1.4460 33471TIP3 H256988 8.820 4.788 4.090 -0.7119 -1.4279 -0.0317 33472TIP3 OH256989 10.771 1.963 9.257 -0.5605 -0.0146 -0.2418 33472TIP3 H156990 10.814 1.883 9.228 -0.3728 0.4960 -1.4106 33472TIP3 H256991 10.808 2.032 9.203 -1.9303 0.6255 -0.4141 33473TIP3 OH256992 8.503 8.549 2.006 -0.0219 -0.7876 -0.0929 33473TIP3 H156993 8.490 8.554 2.101 -0.8837 -1.5822 -0.1548 33473TIP3 H256994 8.457 8.625 1.971 0.3726 -0.4443 0.1332 33474TIP3 OH256995 9.582 4.717 3.716 0.5064 0.9493 -0.0534 33474TIP3 H156996 9.576 4.813 3.718 1.0673 1.0453 -1.5690 33474TIP3 H256997 9.603 4.697 3.625 0.8264 -0.6022 0.3436 33475TIP3 OH256998 1.730 0.951 1.307 -0.3344 0.4704 -0.0880 33475TIP3 H156999 1.766 0.963 1.219 -0.9915 -1.6536 -0.7073 33475TIP3 H257000 1.639 0.923 1.292 -0.4382 0.0012 1.2529 33476TIP3 OH257001 3.819 1.970 0.298 -0.0782 0.4051 -0.1256 33476TIP3 H157002 3.780 1.886 0.274 2.6247 -0.6684 -1.1552 33476TIP3 H257003 3.798 1.980 0.391 -2.0838 -0.4141 -0.4348 33477TIP3 OH257004 7.209 3.680 4.130 -0.1422 -0.0484 -0.1539 33477TIP3 H157005 7.168 3.655 4.213 -1.5205 -0.8951 -1.0488 33477TIP3 H257006 7.263 3.755 4.152 -0.0821 -0.5708 1.6088 33478TIP3 OH257007 3.069 9.035 1.376 0.5936 -0.2028 -0.0706 33478TIP3 H157008 3.001 8.982 1.336 2.1060 -0.8198 -2.0111 33478TIP3 H257009 3.105 9.086 1.303 1.8499 0.4727 0.9835 33479TIP3 OH257010 2.148 0.484 2.271 0.3314 0.1452 0.5053 33479TIP3 H157011 2.174 0.576 2.281 -0.3875 0.3702 0.3883 33479TIP3 H257012 2.225 0.434 2.296 0.9245 0.7897 0.0050 33480TIP3 OH257013 9.930 11.805 12.078 -0.2040 -0.3654 0.1364 33480TIP3 H157014 9.854 11.755 12.047 -1.5421 0.5431 1.7338 33480TIP3 H257015 9.968 11.751 12.147 -0.2500 -0.2197 0.2773 33481TIP3 OH257016 10.835 9.876 3.368 0.2568 -0.4574 0.1471 33481TIP3 H157017 10.876 9.818 3.303 0.9640 -0.2677 0.4055 33481TIP3 H257018 10.777 9.819 3.418 0.2145 -0.7438 -0.2235 33482TIP3 OH257019 5.658 8.979 10.194 0.3405 0.5099 0.1473 33482TIP3 H157020 5.727 8.913 10.197 -1.4523 -1.7364 -2.6499 33482TIP3 H257021 5.637 8.996 10.286 2.5444 -0.9856 0.9960 33483TIP3 OH257022 3.003 9.869 1.615 0.3253 -0.2224 0.4620 33483TIP3 H157023 3.003 9.963 1.631 -0.6794 -0.5498 2.7552 33483TIP3 H257024 3.085 9.838 1.653 0.0172 -0.4364 0.9639 33484TIP3 OH257025 2.666 8.850 3.536 0.8016 -0.2504 -0.2144 33484TIP3 H157026 2.633 8.761 3.520 0.4510 -0.1684 0.0454 33484TIP3 H257027 2.751 8.852 3.494 0.2105 -0.2762 -1.4637 33485TIP3 OH257028 3.348 9.463 0.862 -0.8726 -0.5825 0.1137 33485TIP3 H157029 3.389 9.406 0.926 -0.4137 1.5740 1.8326 33485TIP3 H257030 3.417 9.522 0.834 -0.9008 -1.7508 -2.8811 33486TIP3 OH257031 6.430 1.221 1.659 0.0783 -0.6598 -0.2889 33486TIP3 H157032 6.377 1.250 1.585 0.0678 0.2408 0.0558 33486TIP3 H257033 6.368 1.176 1.717 -0.1561 -0.3085 -0.2633 33487TIP3 OH257034 9.013 7.015 11.360 -0.5833 0.2976 0.1196 33487TIP3 H157035 8.945 7.053 11.303 -0.9875 -2.1361 -1.1763 33487TIP3 H257036 9.081 6.987 11.300 -0.5480 -1.4322 0.9164 33488TIP3 OH257037 11.657 5.791 8.488 -0.1290 -0.0195 -0.1186 33488TIP3 H157038 11.698 5.765 8.406 2.3053 0.8862 0.7169 33488TIP3 H257039 11.653 5.887 8.484 -0.8557 -0.0150 0.4386 33489TIP3 OH257040 0.368 8.376 9.443 0.7844 -0.1025 0.1766 33489TIP3 H157041 0.318 8.431 9.503 0.9058 -0.8648 1.0133 33489TIP3 H257042 0.329 8.289 9.453 1.6406 -0.5033 0.1062 33490TIP3 OH257043 10.634 11.581 0.048 -0.1386 -0.3886 -0.1016 33490TIP3 H157044 10.551 11.553 0.008 -0.7063 0.8392 0.1866 33490TIP3 H257045 10.670 11.500 0.085 -2.8684 -0.4886 2.8200 33491TIP3 OH257046 2.876 5.629 9.308 0.0317 -0.2691 0.0659 33491TIP3 H157047 2.837 5.675 9.382 1.6990 -0.9615 1.4270 33491TIP3 H257048 2.880 5.695 9.238 1.5194 1.4406 1.6613 33492TIP3 OH257049 2.817 4.947 9.606 0.2982 -0.1013 1.0386 33492TIP3 H157050 2.737 4.947 9.658 -0.3117 0.0093 0.1138 33492TIP3 H257051 2.842 4.855 9.602 -0.0558 -0.1913 0.9041 33493TIP3 OH257052 6.241 8.733 3.607 -0.5983 -0.2089 0.2224 33493TIP3 H157053 6.260 8.787 3.683 2.4465 -0.9706 0.1667 33493TIP3 H257054 6.197 8.656 3.642 -0.6556 0.1653 0.9842 33494TIP3 OH257055 6.899 3.436 3.095 0.1831 0.6864 0.2868 33494TIP3 H157056 6.900 3.522 3.138 0.1404 1.5476 -1.3618 33494TIP3 H257057 6.983 3.431 3.050 0.1644 -0.1225 0.3421 33495TIP3 OH257058 2.169 9.235 8.929 0.7019 -0.2573 -0.2993 33495TIP3 H157059 2.187 9.299 8.998 -0.5824 0.3375 -0.4943 33495TIP3 H257060 2.227 9.261 8.857 -1.1349 1.9631 -1.1158 33496TIP3 OH257061 10.009 5.994 9.014 -0.1206 0.2297 0.3803 33496TIP3 H157062 10.088 5.944 8.996 -0.6707 -0.3968 -0.3762 33496TIP3 H257063 9.980 6.025 8.928 -0.0172 1.5187 0.7896 33497TIP3 OH257064 2.139 5.004 2.988 0.1850 -0.4049 -0.2586 33497TIP3 H157065 2.073 5.022 3.055 0.9279 0.5406 0.2503 33497TIP3 H257066 2.139 5.083 2.934 -0.4206 -1.1673 -1.4054 33498TIP3 OH257067 0.127 0.516 11.690 0.3465 0.1081 -0.8261 33498TIP3 H157068 0.198 0.498 11.751 -1.2685 -1.2449 0.7453 33498TIP3 H257069 0.123 0.440 11.632 0.5112 0.4316 -1.2751 33499TIP3 OH257070 2.751 6.136 11.497 0.1548 -0.0972 0.1301 33499TIP3 H157071 2.732 6.061 11.554 1.3348 -0.8284 -0.4135 33499TIP3 H257072 2.727 6.106 11.410 1.0564 -0.0225 -0.1558 33500TIP3 OH257073 2.054 9.918 2.606 -0.0091 -0.7678 -0.3207 33500TIP3 H157074 2.072 9.995 2.552 1.5992 -0.0247 1.1853 33500TIP3 H257075 2.132 9.864 2.597 0.7639 -0.1231 2.0441 33501TIP3 OH257076 6.030 6.996 4.297 -0.7238 0.0911 -0.1387 33501TIP3 H157077 6.006 6.969 4.208 -2.5488 2.8831 -0.6111 33501TIP3 H257078 6.112 7.043 4.287 0.8885 -2.4215 0.2664 33502TIP3 OH257079 5.855 7.168 2.620 0.1459 -0.1052 -0.3596 33502TIP3 H157080 5.833 7.075 2.619 -0.8946 0.0899 1.2352 33502TIP3 H257081 5.851 7.193 2.712 0.4149 1.5198 -0.7552 33503TIP3 OH257082 2.774 5.716 12.935 -0.3905 0.3179 -0.3962 33503TIP3 H157083 2.804 5.756 12.853 1.0641 0.8656 0.3666 33503TIP3 H257084 2.806 5.626 12.930 -1.6708 -0.1285 -1.0931 33504TIP3 OH257085 0.298 11.315 3.573 -0.4496 -0.1594 0.0991 33504TIP3 H157086 0.255 11.380 3.519 -1.6647 0.5777 1.8681 33504TIP3 H257087 0.319 11.243 3.513 2.5078 2.4189 -2.3202 33505TIP3 OH257088 1.227 1.695 8.105 -0.6831 0.8730 0.1432 33505TIP3 H157089 1.304 1.736 8.065 -0.0526 1.9679 2.3149 33505TIP3 H257090 1.226 1.606 8.069 0.8172 1.2686 -0.9577 33506TIP3 OH257091 4.078 10.874 3.518 -0.9721 0.0266 -0.5278 33506TIP3 H157092 4.127 10.939 3.568 -0.8107 0.3301 -1.0788 33506TIP3 H257093 4.111 10.789 3.550 -0.0546 0.2257 -0.9345 33507TIP3 OH257094 4.145 11.617 12.356 -0.6275 0.4313 -0.5035 33507TIP3 H157095 4.113 11.586 12.271 -2.2258 -2.0606 0.8574 33507TIP3 H257096 4.119 11.548 12.417 -0.2350 2.4798 2.1522 33508TIP3 OH257097 2.773 3.515 11.125 -0.8910 0.8231 -0.5632 33508TIP3 H157098 2.795 3.433 11.170 0.0911 1.4512 0.1293 33508TIP3 H257099 2.775 3.581 11.194 -0.9329 1.5563 -1.2629 33509TIP3 OH257100 11.134 3.565 10.649 -0.5430 -0.4664 -0.2536 33509TIP3 H157101 11.051 3.556 10.697 -0.9082 0.0680 -0.7580 33509TIP3 H257102 11.150 3.478 10.613 -0.1416 -0.9383 1.0083 33510TIP3 OH257103 0.152 5.290 10.561 0.2688 -0.4323 0.1789 33510TIP3 H157104 0.247 5.293 10.558 0.3652 0.4884 2.4439 33510TIP3 H257105 0.131 5.200 10.584 0.3719 -1.4688 -3.2443 33511TIP3 OH257106 4.933 11.094 10.470 -0.5663 -0.6196 -0.7758 33511TIP3 H157107 4.900 11.015 10.428 1.5522 -1.3571 -1.1840 33511TIP3 H257108 4.931 11.160 10.400 0.3548 -1.1079 -1.2862 33512TIP3 OH257109 4.211 9.611 2.438 -0.5505 0.4240 -0.4343 33512TIP3 H157110 4.173 9.555 2.506 0.5855 1.9947 1.6317 33512TIP3 H257111 4.291 9.566 2.412 -0.2524 0.4773 0.3499 33513TIP3 OH257112 3.892 0.545 0.774 -0.0473 0.3980 -0.0603 33513TIP3 H157113 3.804 0.535 0.737 -1.1858 1.6091 2.1414 33513TIP3 H257114 3.927 0.624 0.732 -0.3893 0.4744 -0.2021 33514TIP3 OH257115 4.845 7.797 8.506 0.5939 0.0888 -0.4818 33514TIP3 H157116 4.834 7.889 8.530 0.8986 0.0843 -0.3239 33514TIP3 H257117 4.914 7.765 8.563 -0.6096 -0.6695 0.5914 33515TIP3 OH257118 3.444 3.122 11.435 -0.1031 0.2229 -0.1744 33515TIP3 H157119 3.462 3.091 11.346 -0.4378 0.7772 -0.4391 33515TIP3 H257120 3.516 3.086 11.488 -0.0398 -0.3123 -0.6207 33516TIP3 OH257121 3.112 11.733 0.475 0.6342 -0.0112 0.2925 33516TIP3 H157122 3.133 11.681 0.397 -0.2691 1.7629 -1.2030 33516TIP3 H257123 3.036 11.784 0.450 1.1931 1.6936 1.8492 33517TIP3 OH257124 1.090 1.441 2.373 -0.0477 0.3267 -0.1898 33517TIP3 H157125 1.147 1.511 2.342 0.0716 0.0887 -0.5143 33517TIP3 H257126 1.063 1.469 2.460 -0.3195 0.9574 -0.4743 33518TIP3 OH257127 5.732 9.515 12.072 -0.2848 0.2898 0.2262 33518TIP3 H157128 5.689 9.452 12.129 -0.4984 0.3089 0.0885 33518TIP3 H257129 5.809 9.469 12.039 0.0732 0.4220 0.8573 33519TIP3 OH257130 2.838 7.126 2.665 0.1519 -0.4103 0.1585 33519TIP3 H157131 2.810 7.200 2.718 0.6446 -0.1534 0.0649 33519TIP3 H257132 2.891 7.072 2.725 1.4562 0.3332 -0.2877 33520TIP3 OH257133 9.744 0.906 10.207 -0.5516 0.2390 0.0457 33520TIP3 H157134 9.785 0.870 10.286 -0.8995 -0.3527 -0.0415 33520TIP3 H257135 9.676 0.965 10.240 -0.6799 0.0122 0.1864 33521TIP3 OH257136 0.673 2.000 10.148 -0.3583 0.6761 -0.2481 33521TIP3 H157137 0.724 2.058 10.092 -1.7229 0.9153 -1.2915 33521TIP3 H257138 0.665 2.047 10.231 1.6983 0.3123 0.2008 33522TIP3 OH257139 0.264 4.430 0.112 -0.3612 1.0565 0.3955 33522TIP3 H157140 0.279 4.436 0.017 0.6360 -0.2016 0.4534 33522TIP3 H257141 0.203 4.357 0.122 -0.9578 1.5822 0.6975 33523TIP3 OH257142 6.134 2.329 3.623 0.0665 0.3212 0.0409 33523TIP3 H157143 6.066 2.347 3.558 1.6074 0.3236 -1.6496 33523TIP3 H257144 6.152 2.236 3.614 0.5286 0.3887 0.2321 33524TIP3 OH257145 0.263 0.857 10.673 0.3402 -0.2833 0.4768 33524TIP3 H157146 0.319 0.785 10.646 -0.4997 -0.7913 0.0644 33524TIP3 H257147 0.175 0.831 10.646 -0.0497 0.6579 0.7980 33525TIP3 OH257148 11.154 2.630 3.797 0.4564 -0.1291 0.2626 33525TIP3 H157149 11.132 2.633 3.890 0.6676 0.0303 0.3090 33525TIP3 H257150 11.222 2.697 3.787 -1.1295 1.4825 -0.4222 33526TIP3 OH257151 11.542 7.795 0.951 0.0202 0.2913 0.2655 33526TIP3 H157152 11.573 7.747 1.027 -1.2925 0.8206 1.1557 33526TIP3 H257153 11.468 7.846 0.982 -1.4803 -0.5669 -1.6691 33527TIP3 OH257154 10.375 2.668 11.664 0.4106 0.2256 0.1317 33527TIP3 H157155 10.467 2.655 11.686 0.8036 3.1229 0.6192 33527TIP3 H257156 10.327 2.611 11.724 1.8417 -1.6808 -0.4328 33528TIP3 OH257157 2.611 4.217 3.050 -0.1505 -0.5148 0.2887 33528TIP3 H157158 2.673 4.145 3.039 0.5615 0.2015 -0.5424 33528TIP3 H257159 2.536 4.177 3.095 0.7541 -1.4763 1.0103 33529TIP3 OH257160 9.660 3.521 0.319 -0.5063 -0.0798 0.6312 33529TIP3 H157161 9.566 3.504 0.318 -0.5388 0.1154 -0.2904 33529TIP3 H257162 9.700 3.437 0.296 -0.3838 -0.4615 2.0980 33530TIP3 OH257163 0.273 5.484 8.659 -0.2405 0.1551 -0.5824 33530TIP3 H157164 0.188 5.496 8.617 -0.2882 -2.2234 -1.2957 33530TIP3 H257165 0.259 5.413 8.722 1.0127 0.3238 -0.0920 33531TIP3 OH257166 0.298 7.227 11.617 -0.4159 0.7957 -0.3678 33531TIP3 H157167 0.378 7.279 11.629 -0.1235 0.4635 -0.8726 33531TIP3 H257168 0.236 7.288 11.579 -1.4980 2.0087 3.0183 33532TIP3 OH257169 1.182 6.494 9.594 0.0703 -0.1281 -0.7983 33532TIP3 H157170 1.207 6.406 9.564 0.6941 0.1957 -1.2452 33532TIP3 H257171 1.258 6.548 9.575 -0.6535 0.7084 -1.4191 33533TIP3 OH257172 11.014 8.282 0.389 -0.0373 0.6677 0.3302 33533TIP3 H157173 11.057 8.197 0.397 -0.1578 0.7430 2.0682 33533TIP3 H257174 11.085 8.343 0.369 0.0323 0.1853 -1.0429 33534TIP3 OH257175 0.281 0.365 10.351 -0.0549 -0.2509 0.0711 33534TIP3 H157176 0.220 0.314 10.298 1.6187 -1.2013 -1.0294 33534TIP3 H257177 0.337 0.409 10.286 1.2167 -0.3991 1.0436 33535TIP3 OH257178 7.196 6.071 8.198 -0.9218 -0.0222 -0.5109 33535TIP3 H157179 7.280 6.027 8.181 0.1519 1.6762 0.2154 33535TIP3 H257180 7.199 6.151 8.146 -0.9909 1.2905 1.3940 33536TIP3 OH257181 10.566 10.427 11.630 0.4146 0.2880 0.3771 33536TIP3 H157182 10.567 10.440 11.535 0.8053 0.7435 0.4342 33536TIP3 H257183 10.527 10.341 11.643 1.2481 -0.1971 -0.2526 33537TIP3 OH257184 5.440 2.445 8.580 -0.0875 -0.1366 0.8914 33537TIP3 H157185 5.442 2.489 8.496 -0.3523 0.6865 1.3052 33537TIP3 H257186 5.519 2.391 8.581 0.6086 0.8498 0.6496 33538TIP3 OH257187 2.441 2.671 9.875 -0.1716 0.2556 -0.0307 33538TIP3 H157188 2.462 2.631 9.790 -0.6973 0.1629 -0.1196 33538TIP3 H257189 2.368 2.620 9.908 0.7515 -0.4264 1.0137 33539TIP3 OH257190 10.681 8.365 8.209 0.1138 0.6315 -0.0467 33539TIP3 H157191 10.705 8.451 8.174 0.3677 0.3238 -0.6231 33539TIP3 H257192 10.641 8.319 8.135 -1.9738 1.0031 0.7799 33540TIP3 OH257193 9.510 1.648 11.471 0.5402 0.0866 0.2743 33540TIP3 H157194 9.457 1.648 11.391 1.1893 1.5157 -0.1807 33540TIP3 H257195 9.464 1.588 11.530 -0.5025 -0.2121 -0.8046 33541TIP3 OH257196 1.636 5.836 1.544 0.4312 0.6518 0.1477 33541TIP3 H157197 1.655 5.745 1.563 3.5002 1.0578 -0.4130 33541TIP3 H257198 1.661 5.883 1.624 2.0161 1.2634 -0.6817 33542TIP3 OH257199 0.766 6.604 1.024 -0.0919 0.1916 0.0644 33542TIP3 H157200 0.728 6.525 0.985 -0.1030 0.9579 -1.5480 33542TIP3 H257201 0.690 6.657 1.047 -0.1157 -0.5968 1.9556 33543TIP3 OH257202 3.016 0.916 2.979 -0.1841 -0.4931 0.6477 33543TIP3 H157203 3.101 0.929 3.023 0.4927 -0.1535 -0.7101 33543TIP3 H257204 3.036 0.925 2.886 -1.6693 -0.7391 0.2891 33544TIP3 OH257205 10.767 11.249 0.788 -0.3448 -0.3578 0.3174 33544TIP3 H157206 10.731 11.228 0.874 0.6615 -0.0277 0.8367 33544TIP3 H257207 10.690 11.272 0.734 -0.8206 2.2642 1.9099 33545TIP3 OH257208 2.593 4.566 2.536 -0.2219 0.2631 0.3121 33545TIP3 H157209 2.564 4.600 2.621 -2.4318 -1.4236 0.3449 33545TIP3 H257210 2.512 4.551 2.488 0.2681 -5.1030 0.4824 33546TIP3 OH257211 6.641 7.940 4.333 -0.9929 0.0430 -0.4632 33546TIP3 H157212 6.669 7.987 4.412 1.1614 -2.0466 0.1485 33546TIP3 H257213 6.585 7.870 4.365 -0.9543 -0.1924 -0.9046 33547TIP3 OH257214 9.441 0.714 2.568 -0.3337 0.3095 -0.0763 33547TIP3 H157215 9.352 0.681 2.581 -0.7399 1.0838 -0.7587 33547TIP3 H257216 9.429 0.806 2.546 0.7719 0.9859 1.9215 33548TIP3 OH257217 11.126 11.395 12.169 -0.4000 -0.1703 -0.1413 33548TIP3 H157218 11.068 11.378 12.242 1.1281 -0.1069 1.1347 33548TIP3 H257219 11.173 11.313 12.155 -0.4501 -0.0886 -0.8479 33549TIP3 OH257220 1.609 8.789 12.236 -0.5478 -0.5068 0.4856 33549TIP3 H157221 1.593 8.696 12.219 -1.2358 -0.3919 0.4550 33549TIP3 H257222 1.572 8.834 12.160 1.7587 -0.3048 -0.5954 33550TIP3 OH257223 5.257 7.905 12.021 -0.2363 -0.2566 -0.1808 33550TIP3 H157224 5.317 7.927 12.091 -1.3997 -2.6080 1.6958 33550TIP3 H257225 5.170 7.913 12.060 -1.0786 0.7212 -2.1093 33551TIP3 OH257226 3.988 3.990 12.230 -0.0031 -0.0684 -0.6209 33551TIP3 H157227 3.968 3.956 12.317 -0.3383 -0.8850 -1.0019 33551TIP3 H257228 3.996 3.911 12.175 0.0421 0.4423 -1.3626 33552TIP3 OH257229 4.105 6.360 11.670 -0.3377 0.0165 -0.0216 33552TIP3 H157230 4.037 6.293 11.667 0.4085 -0.8066 0.7348 33552TIP3 H257231 4.187 6.310 11.681 0.2956 1.0217 -0.0641 33553TIP3 OH257232 7.035 10.090 3.358 0.7644 0.0775 -0.6241 33553TIP3 H157233 6.975 10.058 3.290 -1.7331 -2.0525 2.3037 33553TIP3 H257234 7.109 10.028 3.356 0.6621 -0.0293 -1.2833 33554TIP3 OH257235 2.012 6.415 2.670 -0.4829 -0.1841 0.2143 33554TIP3 H157236 1.965 6.428 2.587 -2.7252 -2.0296 1.0707 33554TIP3 H257237 2.054 6.499 2.688 -1.4115 0.7934 -1.9089 33555TIP3 OH257238 7.901 1.133 11.071 0.3353 0.2768 0.3679 33555TIP3 H157239 7.867 1.187 10.999 0.2927 -0.9371 -0.5498 33555TIP3 H257240 7.854 1.050 11.063 0.2603 0.1391 1.8698 33556TIP3 OH257241 0.195 0.162 4.074 -0.0743 0.0170 0.2365 33556TIP3 H157242 0.141 0.191 4.148 -0.8711 -0.3759 -0.1819 33556TIP3 H257243 0.141 0.179 3.997 1.0665 1.1906 -0.3405 33557TIP3 OH257244 11.217 3.971 3.559 0.5967 0.5274 -0.6117 33557TIP3 H157245 11.128 3.941 3.541 -0.2184 1.0891 2.0581 33557TIP3 H257246 11.230 3.957 3.653 1.4680 4.8640 0.1694 33558TIP3 OH257247 3.041 10.431 0.314 -0.0767 0.2368 -0.3311 33558TIP3 H157248 2.982 10.458 0.384 0.5913 -0.1595 0.4013 33558TIP3 H257249 3.004 10.349 0.282 0.1888 -0.1346 0.2881 33559TIP3 OH257250 6.869 10.214 0.398 -0.4152 0.3252 0.0251 33559TIP3 H157251 6.960 10.217 0.428 0.0328 0.6538 -1.2761 33559TIP3 H257252 6.864 10.136 0.344 -0.9664 0.2031 0.2414 33560TIP3 OH257253 2.745 3.634 1.858 -0.1580 0.0272 -0.1517 33560TIP3 H157254 2.722 3.711 1.910 0.0688 -1.5529 2.4374 33560TIP3 H257255 2.664 3.612 1.811 -0.9345 0.4444 0.9413 33561TIP3 OH257256 4.234 0.381 5.126 -0.1301 -0.2982 0.3182 33561TIP3 H157257 4.206 0.393 5.036 -0.6110 1.5873 0.6871 33561TIP3 H257258 4.169 0.321 5.164 1.2198 -2.8290 -1.0583 33562TIP3 OH257259 3.329 11.468 10.062 0.0233 0.2466 0.2653 33562TIP3 H157260 3.325 11.430 10.150 -0.0505 -0.1821 0.0820 33562TIP3 H257261 3.252 11.524 10.055 -0.3283 -0.2334 0.2445 33563TIP3 OH257262 5.985 2.489 11.260 -0.0654 0.0636 0.0506 33563TIP3 H157263 6.011 2.474 11.351 -0.5225 -1.2488 -0.0251 33563TIP3 H257264 5.890 2.502 11.265 -0.1642 -0.5396 -0.3064 33564TIP3 OH257265 3.920 3.976 2.020 -0.3769 0.0485 -0.2401 33564TIP3 H157266 3.911 4.041 1.950 -1.7935 1.1191 0.8932 33564TIP3 H257267 3.835 3.933 2.025 -0.0101 -0.6454 0.2542 33565TIP3 OH257268 5.405 11.276 9.189 0.4231 0.0732 0.6850 33565TIP3 H157269 5.375 11.355 9.234 -0.6946 -0.5665 1.0940 33565TIP3 H257270 5.325 11.236 9.155 1.1232 -0.0480 -0.9241 33566TIP3 OH257271 3.707 6.876 1.778 -0.6746 -0.0054 0.0117 33566TIP3 H157272 3.702 6.800 1.836 -0.2881 0.8485 1.2117 33566TIP3 H257273 3.772 6.851 1.712 -1.2687 -1.0687 -0.1936 33567TIP3 OH257274 2.781 7.331 12.980 0.4392 -0.0323 0.5621 33567TIP3 H157275 2.830 7.259 12.940 0.6150 0.0332 0.6584 33567TIP3 H257276 2.785 7.402 12.915 0.9959 0.1836 0.8281 33568TIP3 OH257277 5.375 11.708 0.172 -0.1252 -0.1761 0.4716 33568TIP3 H157278 5.386 11.802 0.160 -0.5255 0.1145 2.1620 33568TIP3 H257279 5.298 11.700 0.228 1.2854 -1.3644 2.3579 33569TIP3 OH257280 7.028 2.292 1.925 -0.2256 0.5338 0.2703 33569TIP3 H157281 7.003 2.377 1.887 -1.3543 -0.7325 -2.0630 33569TIP3 H257282 6.965 2.278 1.995 -0.5025 1.2938 0.1844 33570TIP3 OH257283 2.027 6.115 10.642 -0.3062 -0.1034 -0.0420 33570TIP3 H157284 2.039 6.037 10.696 0.9330 0.3971 0.4511 33570TIP3 H257285 1.991 6.180 10.702 -0.1172 0.0833 -0.1294 33571TIP3 OH257286 4.323 1.770 1.285 -0.6819 0.2992 0.6783 33571TIP3 H157287 4.340 1.682 1.320 0.9221 0.4208 0.3199 33571TIP3 H257288 4.331 1.828 1.360 -0.1235 0.2793 0.6405 33572TIP3 OH257289 9.918 5.079 0.872 0.4661 0.4011 -0.0377 33572TIP3 H157290 9.946 5.012 0.810 1.6989 -0.8159 1.7828 33572TIP3 H257291 9.823 5.086 0.858 0.7860 0.7202 -2.5404 33573TIP3 OH257292 0.437 5.295 10.525 0.0294 -0.4501 0.2240 33573TIP3 H157293 0.429 5.218 10.469 1.0174 0.1550 -0.7841 33573TIP3 H257294 0.528 5.323 10.516 -0.2762 0.7748 0.6465 33574TIP3 OH257295 1.077 11.688 12.461 -0.9086 0.0379 -0.2300 33574TIP3 H157296 1.088 11.625 12.390 -1.7274 0.3528 -0.6500 33574TIP3 H257297 1.111 11.770 12.425 0.5569 -0.2320 0.4648 33575TIP3 OH257298 10.855 7.713 10.328 0.0939 0.3497 0.2921 33575TIP3 H157299 10.774 7.722 10.377 -1.0972 -1.9158 -1.0894 33575TIP3 H257300 10.831 7.662 10.250 2.5624 0.8444 -0.9027 33576TIP3 OH257301 0.549 5.687 3.801 -0.2581 0.5438 0.6530 33576TIP3 H157302 0.486 5.658 3.867 -0.5620 0.4246 0.3139 33576TIP3 H257303 0.496 5.707 3.724 0.1194 0.4195 0.3557 33577TIP3 OH257304 7.397 7.906 0.836 -0.4088 0.2073 -0.1678 33577TIP3 H157305 7.400 7.822 0.790 -2.1747 -0.1015 0.2049 33577TIP3 H257306 7.352 7.965 0.775 0.0072 0.6318 -0.0645 33578TIP3 OH257307 0.670 9.285 1.857 0.7824 -0.4457 0.3666 33578TIP3 H157308 0.575 9.295 1.865 0.7536 3.0436 -1.8058 33578TIP3 H257309 0.690 9.322 1.770 4.2285 0.1220 1.2473 33579TIP3 OH257310 3.649 3.879 9.016 0.3433 -0.1536 -0.0911 33579TIP3 H157311 3.741 3.860 9.034 0.7930 0.8623 -1.1908 33579TIP3 H257312 3.601 3.814 9.068 1.7055 -2.5938 -1.6645 33580TIP3 OH257313 1.793 2.174 11.268 -0.4207 -0.0451 -0.3156 33580TIP3 H157314 1.843 2.108 11.315 0.0088 0.9507 0.6535 33580TIP3 H257315 1.702 2.146 11.278 -0.1558 -1.3116 -1.2277 33581TIP3 OH257316 4.603 2.177 8.542 -0.3530 -0.2026 -0.1837 33581TIP3 H157317 4.642 2.108 8.489 1.7542 1.2564 -0.6859 33581TIP3 H257318 4.633 2.158 8.631 -0.3756 -0.3339 -0.2040 33582TIP3 OH257319 9.171 2.771 12.395 -0.3175 -0.3091 -1.0050 33582TIP3 H157320 9.170 2.715 12.318 0.4602 -0.1122 -1.1660 33582TIP3 H257321 9.262 2.770 12.425 -0.2328 1.0099 -1.1218 33583TIP3 OH257322 2.943 10.566 1.743 0.4880 -0.3159 -0.2681 33583TIP3 H157323 2.912 10.475 1.747 -0.5297 0.0492 0.7100 33583TIP3 H257324 2.870 10.618 1.777 1.5707 0.7415 0.5154 33584TIP3 OH257325 3.510 0.475 0.194 0.0583 0.2337 -0.2365 33584TIP3 H157326 3.472 0.507 0.276 0.9514 0.6183 0.0416 33584TIP3 H257327 3.537 0.554 0.147 -0.0058 -0.0052 -0.6744 33585TIP3 OH257328 11.228 9.950 3.704 0.3775 0.1690 -0.7577 33585TIP3 H157329 11.221 10.037 3.743 0.9939 -0.3380 0.5333 33585TIP3 H257330 11.320 9.926 3.715 -0.1264 -1.3553 0.5144 33586TIP3 OH257331 7.385 10.645 1.119 0.9285 -0.0005 -0.0410 33586TIP3 H157332 7.351 10.588 1.049 1.5888 -0.3687 -0.0718 33586TIP3 H257333 7.372 10.595 1.199 -2.3874 1.5147 0.5357 33587TIP3 OH257334 0.572 6.611 12.111 -0.5825 -0.1037 0.2087 33587TIP3 H157335 0.518 6.689 12.099 0.9528 0.8768 -0.6769 33587TIP3 H257336 0.616 6.626 12.195 -0.0131 0.1715 -0.1340 33588TIP3 OH257337 11.620 5.611 2.812 -0.3998 -0.2725 -0.3262 33588TIP3 H157338 11.564 5.669 2.760 -2.2733 -1.1189 0.6434 33588TIP3 H257339 11.573 5.528 2.813 0.5284 -0.8109 1.1461 33589TIP3 OH257340 2.318 11.795 11.263 0.0299 0.1462 -0.2230 33589TIP3 H157341 2.370 11.719 11.289 -0.1567 0.7251 2.0432 33589TIP3 H257342 2.286 11.832 11.345 1.5116 3.7220 -1.0446 33590TIP3 OH257343 7.008 1.698 0.799 -0.3352 -0.0013 0.1608 33590TIP3 H157344 7.088 1.648 0.814 -0.4004 -0.0042 0.5219 33590TIP3 H257345 7.026 1.752 0.722 -0.6807 -1.4670 -0.9959 33591TIP3 OH257346 1.199 10.921 8.007 -0.0647 -0.1032 0.0866 33591TIP3 H157347 1.229 10.832 8.025 0.8760 0.5040 1.7098 33591TIP3 H257348 1.113 10.926 8.050 -0.4149 -0.4010 -0.5576 33592TIP3 OH257349 3.931 6.748 8.909 -0.5822 0.3865 0.3410 33592TIP3 H157350 3.969 6.714 8.828 -0.3468 -0.7274 0.8995 33592TIP3 H257351 4.006 6.763 8.966 -0.4836 3.4954 -0.4125 33593TIP3 OH257352 1.889 5.635 11.395 0.2139 -0.6174 0.4920 33593TIP3 H157353 1.919 5.566 11.336 -0.9364 -0.2125 -0.6315 33593TIP3 H257354 1.887 5.593 11.482 1.2788 -1.4314 0.1505 33594TIP3 OH257355 3.325 10.796 2.513 -0.2558 0.0165 0.2371 33594TIP3 H157356 3.324 10.733 2.585 -0.9866 -1.6720 -1.1846 33594TIP3 H257357 3.413 10.791 2.477 -0.8062 -1.6472 -1.0215 33595TIP3 OH257358 0.758 10.259 9.825 0.0816 0.0400 -0.8399 33595TIP3 H157359 0.690 10.197 9.852 1.4331 -1.7158 -1.2816 33595TIP3 H257360 0.727 10.344 9.857 -2.4262 -0.6361 -1.2798 33596TIP3 OH257361 6.998 6.524 3.083 -0.5888 0.6147 -0.3013 33596TIP3 H157362 6.965 6.514 2.993 3.2559 1.6640 -2.0367 33596TIP3 H257363 6.993 6.436 3.120 -2.0781 0.1115 -1.5656 33597TIP3 OH257364 9.211 8.068 11.125 -0.5565 -0.0878 0.3460 33597TIP3 H157365 9.172 8.134 11.181 -0.6460 0.5399 -0.4405 33597TIP3 H257366 9.197 7.985 11.171 -1.6706 0.2770 0.6711 33598TIP3 OH257367 5.650 8.257 10.953 0.1835 0.3052 -0.7009 33598TIP3 H157368 5.705 8.320 11.000 -1.7387 1.4788 0.0657 33598TIP3 H257369 5.684 8.172 10.980 -0.2945 0.9397 2.2478 33599TIP3 OH257370 2.329 11.394 4.259 -1.2651 0.1916 -0.4581 33599TIP3 H157371 2.299 11.376 4.349 -0.9039 0.6400 -0.2449 33599TIP3 H257372 2.343 11.307 4.221 0.4582 -0.0317 0.5505 33600TIP3 OH257373 7.690 1.566 11.053 0.0956 0.2412 0.2752 33600TIP3 H157374 7.602 1.604 11.047 0.8506 1.9737 -0.4381 33600TIP3 H257375 7.702 1.549 11.146 -1.0604 -0.2250 0.3616 33601TIP3 OH257376 6.663 7.030 2.933 -0.6406 -0.0037 -0.2154 33601TIP3 H157377 6.672 6.938 2.908 -1.2144 0.0056 -0.4694 33601TIP3 H257378 6.569 7.041 2.949 -0.4427 0.2929 0.7726 33602TIP3 OH257379 7.109 10.300 1.673 0.1050 0.5506 0.4098 33602TIP3 H157380 7.049 10.339 1.609 0.6156 1.7927 0.6430 33602TIP3 H257381 7.190 10.285 1.624 0.2682 0.8408 0.5858 33603TIP3 OH257382 1.243 5.523 10.321 0.2136 0.0484 0.0607 33603TIP3 H157383 1.246 5.461 10.394 -1.0470 1.0710 1.0211 33603TIP3 H257384 1.317 5.581 10.335 -0.8531 1.1399 1.3926 33604TIP3 OH257385 3.920 10.850 8.703 0.2683 -0.3656 -0.0576 33604TIP3 H157386 3.928 10.933 8.749 -1.3990 -0.0370 -0.3006 33604TIP3 H257387 4.010 10.822 8.687 0.8505 0.9291 0.8449 33605TIP3 OH257388 4.573 4.145 8.649 -0.6820 0.1005 -0.0643 33605TIP3 H157389 4.652 4.091 8.633 -1.4755 -0.7660 -1.2245 33605TIP3 H257390 4.593 4.229 8.608 0.0897 0.2905 0.6724 33606TIP3 OH257391 6.151 5.828 9.435 0.6132 -0.4822 -0.1284 33606TIP3 H157392 6.105 5.910 9.422 -0.2500 -0.9041 0.1912 33606TIP3 H257393 6.191 5.835 9.522 1.4157 -0.0037 -0.5230 33607TIP3 OH257394 11.058 5.743 0.015 -0.4247 -0.1897 -0.8358 33607TIP3 H157395 10.986 5.799 -0.012 -1.9027 -0.6515 1.7766 33607TIP3 H257396 11.063 5.754 0.110 1.9941 -1.3247 -0.7459 33608TIP3 OH257397 3.287 3.965 11.178 -0.2195 0.1496 -0.0863 33608TIP3 H157398 3.376 3.932 11.191 -0.3310 0.1776 0.8299 33608TIP3 H257399 3.293 4.019 11.099 0.3032 -0.8143 -0.7275 33609TIP3 OH257400 5.576 1.988 8.563 0.7784 -0.4658 -0.0474 33609TIP3 H157401 5.659 1.999 8.517 1.4443 -1.3478 0.8980 33609TIP3 H257402 5.516 2.048 8.520 1.6037 -0.6418 -1.4862 33610TIP3 OH257403 6.673 1.062 3.236 0.1011 0.6579 0.5032 33610TIP3 H157404 6.695 1.036 3.325 -0.5086 -0.2978 0.3992 33610TIP3 H257405 6.580 1.087 3.240 -0.3197 -0.6888 -0.0932 33611TIP3 OH257406 4.329 5.147 1.027 0.6034 0.1221 -0.1468 33611TIP3 H157407 4.249 5.192 1.000 0.4824 -0.8077 -1.4551 33611TIP3 H257408 4.398 5.212 1.013 0.2163 0.5463 -0.1373 33612TIP3 OH257409 4.932 9.831 2.854 -0.0257 -0.3399 0.1934 33612TIP3 H157410 4.866 9.832 2.784 -0.4399 0.0850 0.5812 33612TIP3 H257411 5.011 9.799 2.812 -0.3922 -0.5250 -0.3653 33613TIP3 OH257412 7.050 0.231 12.049 0.6250 -0.1541 -0.6136 33613TIP3 H157413 7.104 0.283 11.989 1.1443 -1.0599 -0.9482 33613TIP3 H257414 7.110 0.164 12.083 -0.3483 -1.3359 -1.1944 33614TIP3 OH257415 6.714 6.428 8.698 -0.0200 -0.2741 0.6519 33614TIP3 H157416 6.762 6.369 8.640 1.6820 1.5636 0.0462 33614TIP3 H257417 6.622 6.406 8.685 0.2941 -0.1711 -2.5198 33615TIP3 OH257418 4.009 6.983 0.443 -0.1546 -0.2471 -0.8641 33615TIP3 H157419 4.005 7.049 0.512 0.5073 -0.4166 -0.6541 33615TIP3 H257420 3.920 6.980 0.407 -0.7181 -0.7106 0.5001 33616TIP3 OH257421 4.313 9.026 2.878 -0.1024 -0.6234 0.7558 33616TIP3 H157422 4.334 8.966 2.806 0.4996 0.7222 -0.2440 33616TIP3 H257423 4.359 8.990 2.953 1.8146 -0.4607 -0.2629 33617TIP3 OH257424 10.092 7.665 11.657 -0.3417 -0.3146 -0.5309 33617TIP3 H157425 10.003 7.700 11.657 -1.3150 -2.5444 -1.9759 33617TIP3 H257426 10.139 7.718 11.593 0.0253 2.1559 1.6317 33618TIP3 OH257427 11.194 1.485 3.108 0.5029 0.0904 0.6728 33618TIP3 H157428 11.283 1.453 3.123 0.9683 0.1158 -1.5829 33618TIP3 H257429 11.137 1.420 3.148 1.4625 -2.6631 -2.0664 33619TIP3 OH257430 9.395 9.037 1.398 -0.2409 -0.2472 0.1978 33619TIP3 H157431 9.406 8.942 1.407 0.7912 -0.2619 -0.9531 33619TIP3 H257432 9.460 9.062 1.333 -2.6011 0.7907 -1.8975 33620TIP3 OH257433 6.010 3.043 4.711 0.1261 -0.3015 0.2610 33620TIP3 H157434 6.057 3.046 4.794 0.0038 -1.2886 0.3801 33620TIP3 H257435 5.926 3.004 4.732 0.8013 -2.4268 -0.6031 33621TIP3 OH257436 5.296 1.536 2.011 0.2370 -0.3702 0.1402 33621TIP3 H157437 5.297 1.623 1.971 -1.2363 -0.8543 -1.0675 33621TIP3 H257438 5.282 1.553 2.104 1.3691 0.7179 0.1343 33622TIP3 OH257439 10.904 10.945 11.627 -0.3950 -0.3487 -0.3423 33622TIP3 H157440 10.970 10.962 11.695 -2.0139 1.4829 0.8720 33622TIP3 H257441 10.839 11.014 11.639 -0.5308 0.4297 -4.1271 33623TIP3 OH257442 8.224 4.004 1.677 -0.1602 0.5848 0.4264 33623TIP3 H157443 8.159 4.058 1.722 -1.6564 -0.7018 -0.0740 33623TIP3 H257444 8.263 3.951 1.745 -0.5299 0.4969 0.5731 33624TIP3 OH257445 10.208 3.583 12.675 0.6009 -0.5395 0.2577 33624TIP3 H157446 10.118 3.611 12.693 0.5197 -1.4277 1.2745 33624TIP3 H257447 10.229 3.624 12.591 -0.3645 0.5652 0.5356 33625TIP3 OH257448 5.152 2.116 0.312 -0.5398 0.4439 -0.3313 33625TIP3 H157449 5.210 2.168 0.256 -1.6453 0.6860 -1.2821 33625TIP3 H257450 5.100 2.180 0.359 -0.8161 0.2189 -0.3288 33626TIP3 OH257451 4.085 9.672 8.509 -0.0862 0.0965 -0.2660 33626TIP3 H157452 4.147 9.730 8.553 -1.8603 1.9060 -0.0149 33626TIP3 H257453 4.068 9.713 8.425 0.5368 -1.4567 -1.2003 33627TIP3 OH257454 5.960 9.522 3.641 0.0420 -0.0654 -0.1733 33627TIP3 H157455 5.966 9.562 3.554 0.0196 -0.2220 -0.2486 33627TIP3 H257456 6.017 9.575 3.696 1.5995 -1.1110 -0.7039 33628TIP3 OH257457 6.461 1.177 8.843 -0.0466 0.1525 -0.8256 33628TIP3 H157458 6.522 1.141 8.908 -0.6608 0.3031 -0.1613 33628TIP3 H257459 6.394 1.109 8.832 -1.7783 1.4206 1.1886 33629TIP3 OH257460 4.674 11.607 8.498 -0.0374 0.2516 0.3215 33629TIP3 H157461 4.738 11.661 8.452 -1.0378 1.6068 0.4493 33629TIP3 H257462 4.648 11.659 8.574 0.1698 -1.1324 1.3879 33630TIP3 OH257463 1.903 8.217 4.068 0.5987 -0.3410 0.0693 33630TIP3 H157464 1.966 8.287 4.086 1.4223 -0.7741 -1.0012 33630TIP3 H257465 1.928 8.146 4.128 -0.8303 0.5774 1.8339 33631TIP3 OH257466 10.702 6.892 2.253 -0.1714 0.0254 -0.0917 33631TIP3 H157467 10.785 6.848 2.234 -0.2008 -0.5042 0.9539 33631TIP3 H257468 10.669 6.849 2.332 -0.0637 2.0689 1.1518 33632TIP3 OH257469 3.705 7.130 0.200 0.4299 -0.4148 0.1071 33632TIP3 H157470 3.773 7.179 0.246 0.3177 0.9711 -1.1227 33632TIP3 H257471 3.658 7.083 0.268 0.1433 1.7125 1.4546 33633TIP3 OH257472 2.302 0.337 11.523 0.0070 0.1359 -0.2005 33633TIP3 H157473 2.258 0.407 11.571 -1.0581 0.1191 -1.1130 33633TIP3 H257474 2.368 0.382 11.470 0.2972 0.2874 0.2814 33634TIP3 OH257475 10.511 10.920 9.089 0.0251 0.2313 0.4417 33634TIP3 H157476 10.511 10.983 9.017 1.6621 0.9363 1.0147 33634TIP3 H257477 10.524 10.836 9.046 -0.6933 0.4315 -0.2097 33635TIP3 OH257478 8.797 7.624 3.417 0.0640 0.2053 -0.2940 33635TIP3 H157479 8.861 7.600 3.350 -0.7488 -0.8402 -0.7156 33635TIP3 H257480 8.841 7.691 3.469 1.4845 -0.4411 -0.6165 33636TIP3 OH257481 2.524 3.553 12.129 -0.2743 -0.2344 -0.0289 33636TIP3 H157482 2.495 3.613 12.197 -0.0980 -0.8451 0.5903 33636TIP3 H257483 2.457 3.486 12.125 -0.2948 -0.1917 -0.4771 33637TIP3 OH257484 5.300 7.440 8.827 0.0563 -0.0314 -0.1776 33637TIP3 H157485 5.381 7.394 8.806 0.2302 0.8351 -1.5510 33637TIP3 H257486 5.239 7.415 8.758 -0.8777 -0.6886 0.8530 33638TIP3 OH257487 1.150 11.189 12.363 0.4858 -0.0255 -0.6913 33638TIP3 H157488 1.137 11.236 12.281 -0.6119 -0.9209 -1.0665 33638TIP3 H257489 1.067 11.143 12.377 1.7986 -2.6368 -0.8768 33639TIP3 OH257490 1.289 3.077 0.734 0.0102 -0.1327 -0.0764 33639TIP3 H157491 1.306 2.984 0.747 0.6979 0.1053 0.9335 33639TIP3 H257492 1.376 3.117 0.731 -0.2609 0.6869 1.4706 33640TIP3 OH257493 0.874 8.449 2.996 0.4679 -0.5382 -0.4334 33640TIP3 H157494 0.865 8.486 3.084 -0.8277 0.6653 -1.0359 33640TIP3 H257495 0.796 8.394 2.985 -0.6611 1.1763 -1.6411 33641TIP3 OH257496 5.656 11.456 3.045 0.1002 0.4941 0.6481 33641TIP3 H157497 5.674 11.389 2.980 -1.0422 -0.3594 1.1744 33641TIP3 H257498 5.562 11.448 3.062 -0.3653 3.0782 -0.2226 33642TIP3 OH257499 11.637 2.125 11.994 0.0817 0.2201 0.0349 33642TIP3 H157500 11.593 2.045 11.968 -0.4707 0.2875 0.7375 33642TIP3 H257501 11.675 2.105 12.080 -0.6837 0.9301 0.5539 33643TIP3 OH257502 5.874 0.573 10.722 0.0220 0.2664 -0.1464 33643TIP3 H157503 5.836 0.661 10.729 -1.8433 -0.6321 2.0882 33643TIP3 H257504 5.895 0.549 10.812 -0.4762 -1.9748 -0.5825 33644TIP3 OH257505 3.832 3.417 0.897 -0.0437 0.4801 -0.3316 33644TIP3 H157506 3.899 3.456 0.842 0.4506 -1.8825 -1.5060 33644TIP3 H257507 3.751 3.425 0.846 0.1318 -0.3575 -0.7490 33645TIP3 OH257508 2.340 5.337 0.878 -0.6252 0.0899 0.0920 33645TIP3 H157509 2.346 5.323 0.973 1.2866 -0.3388 -0.0481 33645TIP3 H257510 2.270 5.278 0.849 0.2567 -1.4456 0.9621 33646TIP3 OH257511 8.758 0.034 10.645 -0.1643 0.3327 0.2158 33646TIP3 H157512 8.720 0.011 10.730 -1.3152 0.2633 -0.3027 33646TIP3 H257513 8.689 0.017 10.582 0.8962 -0.2750 -0.8364 33647TIP3 OH257514 4.431 11.382 12.931 -0.2275 -0.6071 0.2974 33647TIP3 H157515 4.484 11.330 12.991 -0.5381 0.7441 1.8098 33647TIP3 H257516 4.483 11.461 12.916 -1.5688 0.5344 1.4454 33648TIP3 OH257517 10.128 10.411 2.291 0.5918 0.0183 0.6913 33648TIP3 H157518 10.114 10.393 2.384 0.9984 1.8785 1.1445 33648TIP3 H257519 10.041 10.399 2.252 0.3254 -0.3776 1.3797 33649TIP3 OH257520 1.464 4.692 4.793 -0.3855 0.4572 0.7059 33649TIP3 H157521 1.500 4.603 4.796 -0.6846 0.3564 2.1981 33649TIP3 H257522 1.503 4.736 4.869 -0.7243 1.4143 0.3385 33650TIP3 OH257523 2.443 5.553 9.989 0.2979 -0.1613 0.1084 33650TIP3 H157524 2.452 5.633 9.936 -0.0477 -0.5870 -0.5986 33650TIP3 H257525 2.532 5.519 9.995 0.3834 0.0480 0.0458 33651TIP3 OH257526 5.170 0.599 2.868 0.2166 -0.5057 0.9944 33651TIP3 H157527 5.224 0.566 2.796 0.6564 0.7537 0.7144 33651TIP3 H257528 5.231 0.608 2.941 0.2681 0.3445 0.8558 33652TIP3 OH257529 4.549 7.163 10.274 0.4334 0.3988 -0.1557 33652TIP3 H157530 4.461 7.186 10.244 1.6291 1.6369 -3.0567 33652TIP3 H257531 4.588 7.247 10.301 1.2254 0.1105 -0.3724 33653TIP3 OH257532 0.059 9.654 11.653 0.4319 -0.3975 -0.1935 33653TIP3 H157533 0.136 9.669 11.597 0.7703 -1.6388 -0.1066 33653TIP3 H257534 -0.004 9.612 11.594 -0.3992 1.0572 -0.3901 33654TIP3 OH257535 4.855 8.891 3.793 0.6869 -0.3540 0.5150 33654TIP3 H157536 4.852 8.886 3.889 0.6699 -0.4620 0.5095 33654TIP3 H257537 4.796 8.821 3.764 0.9052 -0.5022 0.4243 33655TIP3 OH257538 9.275 3.840 3.103 0.1490 0.3803 -0.4794 33655TIP3 H157539 9.241 3.769 3.050 1.3930 1.1399 -2.4207 33655TIP3 H257540 9.233 3.830 3.188 -2.0472 -0.8130 -1.6418 33656TIP3 OH257541 9.889 9.928 0.313 0.4326 -0.0909 0.6363 33656TIP3 H157542 9.823 9.983 0.356 2.0696 3.9300 -1.4509 33656TIP3 H257543 9.973 9.968 0.337 1.6902 -0.9445 -1.9436 33657TIP3 OH257544 7.591 6.261 0.672 -0.0115 0.8964 0.1985 33657TIP3 H157545 7.673 6.266 0.622 -0.7545 0.3641 -1.0967 33657TIP3 H257546 7.552 6.348 0.662 -0.1044 0.8262 -0.0353 33658TIP3 OH257547 3.497 11.110 11.488 -0.3016 -0.3540 0.1497 33658TIP3 H157548 3.553 11.154 11.552 0.7440 -0.1716 -0.8592 33658TIP3 H257549 3.408 11.131 11.516 0.1503 1.0619 0.6325 33659TIP3 OH257550 10.977 3.993 1.473 -0.1099 1.0748 -0.3472 33659TIP3 H157551 10.906 4.044 1.511 -0.2509 0.4045 0.3395 33659TIP3 H257552 10.967 3.906 1.512 -0.3020 0.3131 -2.0108 33660TIP3 OH257553 10.556 0.424 0.648 -0.1096 0.5633 -0.0652 33660TIP3 H157554 10.609 0.492 0.607 -0.6109 1.0112 0.0084 33660TIP3 H257555 10.467 0.441 0.617 -0.4907 0.8533 1.1075 33661TIP3 OH257556 3.724 7.020 3.300 0.0583 0.2575 0.4294 33661TIP3 H157557 3.763 7.000 3.215 0.3218 3.0867 -0.2084 33661TIP3 H257558 3.666 6.946 3.317 -1.7904 0.5779 -3.3629 33662TIP3 OH257559 7.357 9.001 9.112 0.0220 -0.1383 0.2468 33662TIP3 H157560 7.270 9.034 9.089 0.6715 0.9108 -0.8073 33662TIP3 H257561 7.386 8.953 9.035 0.3821 -0.4751 0.5896 33663TIP3 OH257562 1.051 2.586 1.380 0.5807 0.1073 -0.0432 33663TIP3 H157563 1.007 2.525 1.320 -0.4298 0.6041 0.1738 33663TIP3 H257564 1.017 2.672 1.356 2.9438 0.8040 -1.2004 33664TIP3 OH257565 2.587 10.406 0.359 -0.1664 -0.1538 -0.9342 33664TIP3 H157566 2.607 10.376 0.448 -1.7041 0.4024 -0.3607 33664TIP3 H257567 2.522 10.475 0.371 -0.0951 0.2236 -2.4859 33665TIP3 OH257568 9.180 7.650 3.093 -0.0545 -0.1969 -0.6138 33665TIP3 H157569 9.128 7.601 3.156 0.6105 0.6174 0.6059 33665TIP3 H257570 9.140 7.736 3.089 -1.5259 -0.8970 -3.1336 33666TIP3 OH257571 7.010 5.127 10.741 0.2151 -0.9399 -0.0889 33666TIP3 H157572 6.947 5.191 10.707 -1.1265 -0.2317 3.3637 33666TIP3 H257573 6.961 5.076 10.805 3.1080 -0.1212 3.0759 33667TIP3 OH257574 0.031 8.091 1.485 0.2477 -0.4562 -0.2434 33667TIP3 H157575 0.042 8.059 1.574 -1.7515 -0.2459 0.1401 33667TIP3 H257576 0.018 8.185 1.495 1.7965 -0.1330 -0.9597 33668TIP3 OH257577 4.949 10.814 5.052 -0.5241 0.1159 0.1312 33668TIP3 H157578 4.986 10.740 5.099 -1.6070 -0.6685 -0.2175 33668TIP3 H257579 4.884 10.851 5.113 -2.5088 -1.3908 -0.9771 33669TIP3 OH257580 7.262 7.616 10.118 0.2233 0.1546 0.1379 33669TIP3 H157581 7.218 7.669 10.184 1.4365 -1.8475 2.7239 33669TIP3 H257582 7.245 7.662 10.035 -2.3046 2.1950 1.6324 33670TIP3 OH257583 4.437 0.597 3.399 0.0022 -0.0879 -0.1279 33670TIP3 H157584 4.425 0.670 3.459 1.3069 -0.2085 0.3023 33670TIP3 H257585 4.531 0.584 3.395 -0.1931 -1.8927 0.0010 33671TIP3 OH257586 4.384 3.161 0.801 -0.3865 -0.2252 0.0062 33671TIP3 H157587 4.391 3.089 0.864 1.1763 -1.0673 -1.0601 33671TIP3 H257588 4.467 3.209 0.810 -0.3253 -0.1009 -1.0704 33672TIP3 OH257589 2.932 10.663 2.577 0.2582 -0.0195 0.3792 33672TIP3 H157590 2.852 10.616 2.598 1.1386 -1.8885 -0.2222 33672TIP3 H257591 2.947 10.721 2.652 -1.1553 -0.2949 0.8954 33673TIP3 OH257592 2.538 1.551 11.246 -0.0546 0.1968 -0.0553 33673TIP3 H157593 2.568 1.521 11.332 1.4350 -0.4283 -0.7586 33673TIP3 H257594 2.586 1.496 11.184 1.5600 2.9604 -1.3934 33674TIP3 OH257595 1.563 2.929 1.492 0.5824 -0.0025 0.2523 33674TIP3 H157596 1.524 3.009 1.458 2.4623 0.7497 -0.2722 33674TIP3 H257597 1.577 2.874 1.415 -0.2596 -0.6550 0.5495 33675TIP3 OH257598 4.417 2.028 10.111 -0.1913 0.0758 0.0943 33675TIP3 H157599 4.501 2.049 10.072 -0.0717 0.3807 0.5005 33675TIP3 H257600 4.438 2.000 10.200 -0.6143 1.7735 0.7820 33676TIP3 OH257601 3.574 2.132 11.718 -0.2329 0.4303 -0.0519 33676TIP3 H157602 3.486 2.120 11.682 -1.1421 1.9398 1.5260 33676TIP3 H257603 3.599 2.221 11.691 0.6331 0.1917 -0.0777 33677TIP3 OH257604 7.409 7.237 1.495 0.1000 -0.0927 0.1530 33677TIP3 H157605 7.424 7.300 1.424 1.5581 -0.6782 -0.0909 33677TIP3 H257606 7.478 7.172 1.484 -0.3736 -0.8340 1.4127 33678TIP3 OH257607 1.631 0.804 4.224 0.7573 0.5195 -0.5182 33678TIP3 H157608 1.689 0.739 4.184 -0.3343 -2.3167 2.1194 33678TIP3 H257609 1.570 0.753 4.277 -1.2270 3.6552 0.5259 33679TIP3 OH257610 1.653 5.873 3.745 -0.1884 -0.0607 -0.4919 33679TIP3 H157611 1.612 5.956 3.718 -1.3740 -0.8769 -1.3238 33679TIP3 H257612 1.747 5.892 3.745 -0.4343 1.2929 -0.6131 33680TIP3 OH257613 5.683 0.565 0.793 -0.0659 0.2619 0.1967 33680TIP3 H157614 5.651 0.616 0.719 0.3624 0.0578 -0.1395 33680TIP3 H257615 5.750 0.508 0.755 0.0837 0.0780 0.7239 33681TIP3 OH257616 8.534 10.046 12.397 -0.0976 0.1277 0.5059 33681TIP3 H157617 8.527 9.953 12.417 -2.6324 0.0177 -0.4989 33681TIP3 H257618 8.599 10.050 12.327 -3.3724 -1.6870 -3.0361 33682TIP3 OH257619 10.265 8.333 12.036 -0.3893 -0.1107 -0.2670 33682TIP3 H157620 10.291 8.401 11.974 0.2794 1.5705 1.7651 33682TIP3 H257621 10.175 8.312 12.011 -0.7710 1.8473 -0.6797 33683TIP3 OH257622 10.427 11.217 0.106 0.6133 -0.5016 -0.3454 33683TIP3 H157623 10.474 11.256 0.179 -0.5758 -2.8426 1.8269 33683TIP3 H257624 10.387 11.138 0.142 -0.7985 -1.3133 -3.3272 33684TIP3 OH257625 7.326 0.873 0.249 0.4556 -0.0709 -0.0622 33684TIP3 H157626 7.327 0.778 0.252 2.1113 -0.0806 1.8588 33684TIP3 H257627 7.235 0.897 0.263 0.2923 -1.3814 1.3557 33685TIP3 OH257628 0.581 9.794 9.936 0.2713 0.3573 -0.0795 33685TIP3 H157629 0.487 9.809 9.942 0.5401 1.6887 1.2091 33685TIP3 H257630 0.594 9.706 9.973 -0.6064 -0.5715 -1.8178 33686TIP3 OH257631 5.974 6.791 4.056 -0.1620 -0.5475 0.8586 33686TIP3 H157632 5.977 6.723 3.988 -1.6726 -2.1254 2.2401 33686TIP3 H257633 5.892 6.773 4.102 1.5601 -0.6264 4.1363 33687TIP3 OH257634 9.650 2.458 1.578 -0.4425 0.2768 0.5942 33687TIP3 H157635 9.611 2.545 1.586 -0.6771 0.1772 0.5378 33687TIP3 H257636 9.735 2.465 1.622 -0.0559 0.7914 -0.2215 33688TIP3 OH257637 5.060 4.545 3.073 -0.3317 -0.6245 -0.0975 33688TIP3 H157638 5.087 4.624 3.121 0.4789 0.5889 -2.3569 33688TIP3 H257639 5.141 4.497 3.058 -0.4856 -0.7307 -0.6307 33689TIP3 OH257640 0.187 1.609 1.474 -0.0950 0.2444 0.6836 33689TIP3 H157641 0.131 1.547 1.521 -0.0534 -0.3721 -0.0639 33689TIP3 H257642 0.149 1.612 1.386 1.0906 -0.2317 0.1449 33690TIP3 OH257643 11.261 10.068 3.952 -0.4609 0.2934 -0.0205 33690TIP3 H157644 11.306 10.061 4.036 -1.3978 1.2791 0.5852 33690TIP3 H257645 11.212 10.150 3.958 -0.3412 0.5066 -1.6354 33691TIP3 OH257646 9.782 4.354 11.451 0.1828 -0.0147 -0.3217 33691TIP3 H157647 9.694 4.368 11.415 0.9108 0.5713 -1.9925 33691TIP3 H257648 9.788 4.260 11.465 0.1710 -0.4348 -2.7467 33692TIP3 OH257649 3.375 0.286 2.858 -0.1787 0.4588 0.2600 33692TIP3 H157650 3.374 0.344 2.934 -0.7807 -0.7758 1.2313 33692TIP3 H257651 3.424 0.209 2.888 -2.0128 -0.8433 0.0525 33693TIP3 OH257652 5.979 0.112 9.905 -0.4847 -0.2165 -0.5024 33693TIP3 H157653 6.027 0.079 9.829 1.9042 -0.8856 1.2018 33693TIP3 H257654 5.983 0.040 9.968 -3.5799 -0.2085 -0.1132 33694TIP3 OH257655 9.711 10.104 11.470 -0.2345 -0.6182 -0.6400 33694TIP3 H157656 9.732 10.011 11.467 2.6042 -0.3121 3.0099 33694TIP3 H257657 9.639 10.110 11.533 -1.2757 -0.3420 -1.8041 33695TIP3 OH257658 3.589 6.148 12.824 0.0612 0.1703 -0.4727 33695TIP3 H157659 3.518 6.085 12.836 -0.4138 1.2015 3.0496 33695TIP3 H257660 3.545 6.231 12.807 0.5061 0.4548 -0.2504 33696TIP3 OH257661 10.659 2.058 3.354 0.5698 -0.1613 0.0823 33696TIP3 H157662 10.633 2.010 3.276 0.2556 -0.2306 0.2318 33696TIP3 H257663 10.708 2.133 3.320 0.1170 0.0091 -0.2018 33697TIP3 OH257664 6.852 5.550 9.641 -0.6787 0.1768 0.5215 33697TIP3 H157665 6.768 5.537 9.684 -1.3873 -0.9381 -1.1118 33697TIP3 H257666 6.831 5.599 9.561 0.1729 -0.4156 -0.0767 33698TIP3 OH257667 7.945 1.880 4.478 0.7749 -0.0285 -0.4564 33698TIP3 H157668 7.884 1.931 4.424 -1.2112 -1.6415 0.1687 33698TIP3 H257669 8.001 1.947 4.519 -1.2457 1.6216 -0.2222 33699TIP3 OH257670 6.673 11.537 10.284 -0.8210 -0.1208 -0.2275 33699TIP3 H157671 6.629 11.620 10.269 0.1053 0.4122 -0.0692 33699TIP3 H257672 6.756 11.561 10.326 -1.1223 -1.2091 1.0477 33700TIP3 OH257673 1.250 9.857 0.433 -0.1288 -0.9256 -0.2038 33700TIP3 H157674 1.254 9.776 0.382 -1.9071 -1.8673 1.0441 33700TIP3 H257675 1.165 9.854 0.478 0.7580 0.4943 1.7526 33701TIP3 OH257676 6.048 2.875 10.188 -0.5300 -0.7094 0.1606 33701TIP3 H157677 6.040 2.911 10.276 -2.3865 -1.4292 0.3270 33701TIP3 H257678 5.958 2.871 10.155 0.0577 -1.0744 -1.5263 33702TIP3 OH257679 8.617 1.911 3.835 0.1093 0.6676 -0.2918 33702TIP3 H157680 8.575 1.974 3.776 0.4677 -0.9338 -2.3450 33702TIP3 H257681 8.669 1.855 3.778 0.5386 -0.9403 1.5747 33703TIP3 OH257682 0.598 9.267 10.754 0.1944 0.4866 0.0318 33703TIP3 H157683 0.544 9.294 10.829 -0.6235 0.8871 -0.6893 33703TIP3 H257684 0.610 9.347 10.703 -1.0445 -0.1781 -1.3760 33704TIP3 OH257685 8.020 7.179 2.680 0.2135 0.2628 -0.7487 33704TIP3 H157686 7.957 7.247 2.705 0.6636 0.2492 0.5399 33704TIP3 H257687 7.969 7.098 2.682 -0.1436 0.4619 -1.5174 33705TIP3 OH257688 2.723 2.542 2.999 0.8689 -0.4670 -0.5311 33705TIP3 H157689 2.689 2.630 3.016 -0.0999 -0.6061 -1.5775 33705TIP3 H257690 2.651 2.484 3.023 0.8866 -0.8583 -1.3799 33706TIP3 OH257691 9.588 11.674 1.362 -0.4960 0.3140 0.6718 33706TIP3 H157692 9.638 11.709 1.436 0.4235 3.7312 -1.3358 33706TIP3 H257693 9.498 11.703 1.378 -0.6944 -0.6231 1.3347 33707TIP3 OH257694 10.836 6.231 0.044 -0.3761 0.1039 0.1687 33707TIP3 H157695 10.793 6.269 -0.033 -0.3029 2.7731 1.3498 33707TIP3 H257696 10.923 6.270 0.045 -0.2783 -0.1018 1.4265 33708TIP3 OH257697 1.267 11.729 4.146 -0.4383 0.0731 -0.1984 33708TIP3 H157698 1.336 11.770 4.093 -0.5158 0.2198 -0.1867 33708TIP3 H257699 1.186 11.744 4.096 -0.5990 0.7553 0.2619 33709TIP3 OH257700 11.084 6.012 4.127 -0.0197 0.3672 -0.3629 33709TIP3 H157701 11.089 5.986 4.219 -0.6999 -0.0676 -0.4427 33709TIP3 H257702 11.080 5.930 4.079 1.0306 0.5783 -0.8357 33710TIP3 OH257703 6.615 9.822 10.403 -0.5800 -0.7761 0.1981 33710TIP3 H157704 6.644 9.912 10.391 2.0930 -1.2476 2.2051 33710TIP3 H257705 6.523 9.829 10.427 -0.6012 1.3517 -0.3165 33711TIP3 OH257706 1.587 3.979 9.599 -0.6521 -0.2950 -0.2758 33711TIP3 H157707 1.558 4.012 9.684 -2.8309 0.3081 -1.1786 33711TIP3 H257708 1.553 3.890 9.596 1.5736 -1.2510 0.4237 33712TIP3 OH257709 3.756 3.007 1.875 0.2540 0.4420 -0.0005 33712TIP3 H157710 3.825 2.943 1.896 0.9071 0.8454 -0.8495 33712TIP3 H257711 3.777 3.036 1.786 0.2670 2.1920 0.5317 33713TIP3 OH257712 11.819 4.383 10.095 -0.2299 -0.1374 -0.1707 33713TIP3 H157713 11.762 4.308 10.079 1.9006 -1.5159 -1.8686 33713TIP3 H257714 11.770 4.458 10.062 -2.2160 -0.7704 1.1408 33714TIP3 OH257715 0.231 8.019 0.606 0.7187 0.1544 0.3749 33714TIP3 H157716 0.303 8.076 0.633 1.0164 0.6980 -1.4191 33714TIP3 H257717 0.269 7.964 0.538 -0.4089 0.0822 -0.2143 33715TIP3 OH257718 4.631 5.255 1.891 0.3860 0.5640 -0.1935 33715TIP3 H157719 4.681 5.329 1.857 -0.0646 0.8549 -0.2318 33715TIP3 H257720 4.542 5.290 1.904 0.0986 -0.0427 -0.4828 33716TIP3 OH257721 4.041 5.206 3.281 0.2634 -0.6800 0.1826 33716TIP3 H157722 4.063 5.113 3.281 1.3246 -0.4708 -0.9776 33716TIP3 H257723 4.081 5.239 3.200 -0.8604 0.6075 0.1207 33717TIP3 OH257724 2.148 9.139 1.317 0.9382 -0.0076 -0.2741 33717TIP3 H157725 2.232 9.162 1.279 0.5517 -0.3353 -1.3628 33717TIP3 H257726 2.086 9.144 1.244 0.0459 0.0373 0.4647 33718TIP3 OH257727 4.550 9.700 0.441 -0.3108 -0.1994 0.0240 33718TIP3 H157728 4.566 9.609 0.417 0.5087 -0.4716 1.5167 33718TIP3 H257729 4.462 9.699 0.480 -0.2425 -0.3886 0.1773 33719TIP3 OH257730 9.064 5.968 9.902 -0.1379 0.0803 -0.0587 33719TIP3 H157731 9.058 5.883 9.945 -0.4138 -0.3109 -0.8511 33719TIP3 H257732 9.012 5.958 9.823 0.0766 0.8971 -0.3074 33720TIP3 OH257733 3.679 8.848 9.591 -0.9616 0.2019 0.2880 33720TIP3 H157734 3.654 8.925 9.642 -0.0852 1.7088 -1.4340 33720TIP3 H257735 3.760 8.873 9.548 -0.0980 -2.0855 0.4328 33721TIP3 OH257736 2.851 3.478 1.199 -0.3047 -0.6191 -0.5622 33721TIP3 H157737 2.924 3.534 1.170 1.8958 -1.3385 2.9138 33721TIP3 H257738 2.814 3.443 1.118 0.3092 3.1980 -2.7572 33722TIP3 OH257739 5.108 8.400 4.133 -0.4396 -0.0878 0.3369 33722TIP3 H157740 5.033 8.459 4.134 -1.3403 -1.1618 -0.6647 33722TIP3 H257741 5.174 8.446 4.081 -1.1610 0.0315 -0.5056 33723TIP3 OH257742 7.752 6.456 10.076 -0.2866 -0.2598 0.2276 33723TIP3 H157743 7.694 6.532 10.084 -0.5271 -0.4488 0.2832 33723TIP3 H257744 7.839 6.494 10.065 -0.5592 0.0574 -1.0400 33724TIP3 OH257745 5.643 10.932 10.258 0.0728 -0.0297 -0.0101 33724TIP3 H157746 5.677 10.937 10.347 1.6259 0.0528 -0.5865 33724TIP3 H257747 5.710 10.884 10.209 -0.4336 0.5342 -1.2912 33725TIP3 OH257748 7.102 4.810 3.497 -0.4199 0.4758 -0.3582 33725TIP3 H157749 7.193 4.823 3.473 -0.4646 0.0238 -0.7767 33725TIP3 H257750 7.105 4.759 3.578 -0.3023 0.4246 -0.3957 33726TIP3 OH257751 8.299 1.313 4.915 -0.2634 -0.3284 -0.0378 33726TIP3 H157752 8.305 1.319 5.010 -0.1562 -0.0854 -0.0601 33726TIP3 H257753 8.284 1.220 4.898 -0.6123 -0.3275 0.2354 33727TIP3 OH257754 0.101 6.854 9.176 0.0877 0.4698 0.1238 33727TIP3 H157755 0.084 6.870 9.083 -1.5681 0.8874 0.4749 33727TIP3 H257756 0.088 6.759 9.186 0.6099 0.3637 -0.1113 33728TIP3 OH257757 3.859 7.067 11.453 0.0881 0.0221 -0.0312 33728TIP3 H157758 3.851 7.162 11.459 -0.6936 0.0026 -0.6071 33728TIP3 H257759 3.952 7.049 11.471 -0.0351 0.7654 1.4706 33729TIP3 OH257760 6.683 10.265 2.921 -0.2323 0.4034 0.0944 33729TIP3 H157761 6.750 10.215 2.875 -0.2608 0.5956 -0.1559 33729TIP3 H257762 6.707 10.357 2.906 0.2534 0.4676 1.1741 33730TIP3 OH257763 2.998 3.318 4.185 0.2876 0.2863 0.1423 33730TIP3 H157764 2.976 3.327 4.278 -0.9008 -0.0649 -0.0946 33730TIP3 H257765 3.030 3.228 4.177 -1.6210 -0.4145 -0.1467 33731TIP3 OH257766 3.089 2.243 3.041 0.3891 -0.6075 -0.7519 33731TIP3 H157767 3.154 2.278 2.980 0.9671 0.8485 0.5991 33731TIP3 H257768 3.005 2.270 3.005 0.6681 -0.4981 -1.3361 33732TIP3 OH257769 3.403 3.351 11.577 0.3385 0.0656 0.7655 33732TIP3 H157770 3.431 3.274 11.527 0.6173 -0.7393 2.1014 33732TIP3 H257771 3.308 3.340 11.585 0.0861 0.9340 -0.7422 33733TIP3 OH257772 6.821 6.234 11.347 -0.4986 0.1698 -0.5857 33733TIP3 H157773 6.738 6.245 11.300 -2.1433 -0.4686 1.9723 33733TIP3 H257774 6.803 6.166 11.413 2.0345 0.0936 0.1335 33734TIP3 OH257775 2.107 0.893 2.032 -0.0452 0.0904 -0.1538 33734TIP3 H157776 2.086 0.986 2.017 -0.7904 0.1542 1.1206 33734TIP3 H257777 2.045 0.845 1.978 0.0439 0.3291 -0.4719 33735TIP3 OH257778 2.674 2.559 9.613 0.1019 -0.3668 0.2767 33735TIP3 H157779 2.581 2.541 9.631 0.5648 -2.7575 0.5888 33735TIP3 H257780 2.682 2.548 9.518 0.1775 -0.8984 0.3382 33736TIP3 OH257781 9.377 3.522 11.800 0.1587 0.5250 0.9168 33736TIP3 H157782 9.316 3.595 11.795 1.8390 1.9183 -1.0176 33736TIP3 H257783 9.365 3.474 11.718 1.6932 0.9327 0.4086 33737TIP3 OH257784 5.197 0.577 4.713 0.2046 0.0651 -0.5447 33737TIP3 H157785 5.131 0.546 4.775 -1.2051 -0.3231 -2.1575 33737TIP3 H257786 5.156 0.651 4.669 1.0176 0.0901 -1.2897 33738TIP3 OH257787 10.674 11.447 4.794 0.0956 -0.2321 0.0326 33738TIP3 H157788 10.670 11.372 4.734 1.9425 -0.7277 0.4611 33738TIP3 H257789 10.767 11.454 4.818 -0.0891 1.9362 0.3479 33739TIP3 OH257790 3.158 6.923 1.632 0.3107 0.2698 0.4206 33739TIP3 H157791 3.183 6.984 1.702 0.6845 -0.4346 0.9218 33739TIP3 H257792 3.079 6.880 1.665 0.5393 -0.1302 0.4667 33740TIP3 OH257793 9.239 10.482 0.201 0.1862 -0.4917 -0.5827 33740TIP3 H157794 9.282 10.528 0.128 -1.0435 2.2638 0.3027 33740TIP3 H257795 9.311 10.446 0.253 1.1997 0.1868 -1.4782 33741TIP3 OH257796 11.022 5.399 0.618 -1.1118 0.1123 -0.0666 33741TIP3 H157797 11.098 5.392 0.561 -1.1877 1.9917 -0.4782 33741TIP3 H257798 11.002 5.309 0.643 -0.0588 -0.6113 -1.6576 33742TIP3 OH257799 0.601 9.835 11.830 0.2037 -0.2207 -0.7556 33742TIP3 H157800 0.580 9.742 11.839 1.9912 -0.6254 -0.3452 33742TIP3 H257801 0.561 9.860 11.747 -0.4964 -1.2976 -0.7658 33743TIP3 OH257802 1.768 0.854 4.571 0.1619 -0.1812 0.2020 33743TIP3 H157803 1.771 0.800 4.493 -0.8002 1.4203 -0.9982 33743TIP3 H257804 1.680 0.841 4.606 -0.4360 1.2872 -0.6567 33744TIP3 OH257805 5.627 4.462 8.798 -0.4550 0.6512 -0.2259 33744TIP3 H157806 5.639 4.534 8.736 -0.5740 0.9521 0.1006 33744TIP3 H257807 5.694 4.477 8.865 -0.9303 0.8515 0.2086 33745TIP3 OH257808 6.701 6.095 10.390 0.1747 0.4065 0.3767 33745TIP3 H157809 6.681 6.001 10.391 0.2996 0.3591 -0.4680 33745TIP3 H257810 6.752 6.110 10.469 -0.6405 -0.0560 1.0002 33746TIP3 OH257811 0.628 5.513 1.591 0.1420 0.0556 0.2414 33746TIP3 H157812 0.641 5.418 1.589 0.3403 0.0295 1.6809 33746TIP3 H257813 0.539 5.524 1.625 -0.0502 0.3903 -0.3549 33747TIP3 OH257814 5.928 1.067 1.576 0.8390 -0.0258 -0.0084 33747TIP3 H157815 5.842 1.043 1.543 0.7167 -0.1719 0.4220 33747TIP3 H257816 5.913 1.143 1.632 0.7562 -1.0259 1.3677 33748TIP3 OH257817 5.124 5.975 12.699 0.2382 0.3850 -0.2272 33748TIP3 H157818 5.046 5.963 12.752 -0.3338 -0.6480 -1.2620 33748TIP3 H257819 5.184 6.024 12.755 -0.7933 0.3857 0.9129 33749TIP3 OH257820 4.954 11.563 1.595 -0.1198 0.0596 0.2149 33749TIP3 H157821 5.044 11.542 1.570 -0.9723 -1.3703 -1.9290 33749TIP3 H257822 4.931 11.638 1.541 -0.1697 0.5738 0.9310 33750TIP3 OH257823 3.831 5.506 3.119 -0.0630 -0.3020 -0.1483 33750TIP3 H157824 3.849 5.412 3.122 -0.1850 -0.3184 1.6436 33750TIP3 H257825 3.895 5.541 3.057 0.4867 -1.4714 -0.2685 33751TIP3 OH257826 8.805 11.284 0.285 0.0004 -0.2378 -0.6834 33751TIP3 H157827 8.854 11.214 0.327 0.8372 0.3993 -0.5742 33751TIP3 H257828 8.772 11.337 0.358 0.9249 0.5135 -0.7913 33752TIP3 OH257829 10.451 1.675 0.814 -0.0421 0.1493 0.3244 33752TIP3 H157830 10.417 1.659 0.726 -0.9361 -0.4657 0.7717 33752TIP3 H257831 10.533 1.625 0.818 2.1805 3.2749 -1.4758 33753TIP3 OH257832 0.696 3.039 11.402 -0.3840 0.4305 -0.3066 33753TIP3 H157833 0.642 2.980 11.455 0.8552 0.7665 1.4013 33753TIP3 H257834 0.633 3.089 11.350 -1.5205 -1.6204 -1.0380 33754TIP3 OH257835 11.557 9.034 2.260 -0.2678 0.3968 0.4592 33754TIP3 H157836 11.474 9.060 2.221 -1.0913 -2.8266 -0.2256 33754TIP3 H257837 11.623 9.090 2.218 -1.9396 2.3120 0.2730 33755TIP3 OH257838 5.874 9.343 11.041 -0.2604 -0.2111 -0.6057 33755TIP3 H157839 5.830 9.426 11.023 -2.1068 -1.3823 -1.8576 33755TIP3 H257840 5.873 9.297 10.957 1.0695 -1.3782 -0.0222 33756TIP3 OH257841 3.304 8.024 2.220 0.1288 -0.6997 -0.0346 33756TIP3 H157842 3.293 7.965 2.145 -1.3976 0.4257 -0.7563 33756TIP3 H257843 3.267 8.107 2.190 0.6326 0.1398 1.5581 33757TIP3 OH257844 3.302 11.079 10.302 -0.2834 -0.3093 -0.1570 33757TIP3 H157845 3.235 11.052 10.240 -0.1534 -0.4326 -0.2448 33757TIP3 H257846 3.254 11.103 10.382 -0.3862 -0.9000 -0.0413 33758TIP3 OH257847 7.984 4.850 12.486 0.4916 0.2825 0.3588 33758TIP3 H157848 8.073 4.830 12.516 -0.0776 -0.1565 1.8819 33758TIP3 H257849 7.931 4.777 12.518 -0.6129 1.1526 0.5744 33759TIP3 OH257850 7.199 4.617 11.652 -0.0931 0.8225 -0.2235 33759TIP3 H157851 7.279 4.608 11.705 -0.0714 1.3790 -0.1583 33759TIP3 H257852 7.158 4.697 11.685 -1.2844 -0.0720 0.5406 33760TIP3 OH257853 4.404 3.860 11.341 0.0853 -0.4026 0.3534 33760TIP3 H157854 4.423 3.953 11.326 -1.4690 -0.2375 -0.8340 33760TIP3 H257855 4.325 3.861 11.395 0.4138 -1.0438 0.8518 33761TIP3 OH257856 6.643 0.065 1.295 0.2642 0.6158 -0.0857 33761TIP3 H157857 6.622 -0.022 1.328 -0.3602 0.9721 0.4870 33761TIP3 H257858 6.733 0.058 1.262 0.0032 -0.3973 -0.6220 33762TIP3 OH257859 5.014 3.888 11.132 -0.8370 -0.1452 0.1090 33762TIP3 H157860 5.079 3.930 11.189 0.1068 -1.8022 0.3085 33762TIP3 H257861 5.024 3.930 11.047 -0.5766 0.6698 0.5391 33763TIP3 OH257862 8.612 4.231 1.431 -0.2700 0.3372 0.3158 33763TIP3 H157863 8.647 4.154 1.476 -1.7081 -0.0713 0.7607 33763TIP3 H257864 8.658 4.305 1.471 1.6603 -0.2849 -0.6002 33764TIP3 OH257865 8.765 5.752 11.007 0.0486 -0.2405 -0.1595 33764TIP3 H157866 8.760 5.748 11.103 0.7890 0.0245 -0.1046 33764TIP3 H257867 8.699 5.689 10.977 -2.2596 1.7337 0.4718 33765TIP3 OH257868 10.989 1.247 1.143 -0.0883 0.2868 0.1888 33765TIP3 H157869 11.010 1.174 1.202 -1.4022 -0.2642 0.0249 33765TIP3 H257870 10.989 1.208 1.055 -2.0624 0.1331 0.2080 33766TIP3 OH257871 3.548 5.726 2.242 -0.3633 -0.3184 -0.0451 33766TIP3 H157872 3.616 5.660 2.254 -2.0100 -1.9280 0.8465 33766TIP3 H257873 3.522 5.751 2.330 0.4825 1.8738 -0.3509 33767TIP3 OH257874 2.523 5.625 0.370 -0.0019 0.6647 0.5016 33767TIP3 H157875 2.517 5.687 0.443 1.2326 0.3162 0.9262 33767TIP3 H257876 2.603 5.651 0.324 -0.1043 0.1044 -0.0027 33768TIP3 OH257877 3.139 4.643 1.458 0.1104 0.5812 0.4073 33768TIP3 H157878 3.185 4.595 1.527 -0.3372 0.5530 0.6888 33768TIP3 H257879 3.115 4.576 1.394 -0.5769 0.4084 0.8343 33769TIP3 OH257880 2.744 5.269 10.086 -0.1019 -0.0940 -0.0735 33769TIP3 H157881 2.823 5.306 10.125 -0.8730 0.6847 0.8024 33769TIP3 H257882 2.748 5.175 10.106 0.6412 -0.0787 -0.1334 33770TIP3 OH257883 6.528 11.354 2.998 -0.4658 -1.2545 -0.3536 33770TIP3 H157884 6.609 11.379 2.953 0.3720 -2.8807 0.1379 33770TIP3 H257885 6.496 11.434 3.038 -2.0826 0.7365 -4.8945 33771TIP3 OH257886 1.279 6.708 4.235 -0.2081 -0.3578 -0.6251 33771TIP3 H157887 1.205 6.655 4.265 -0.2936 0.6930 1.1542 33771TIP3 H257888 1.240 6.769 4.172 -0.6027 -0.6869 -0.7056 33772TIP3 OH257889 7.815 10.800 3.763 0.4569 -0.0956 0.5401 33772TIP3 H157890 7.818 10.721 3.817 -1.3343 -0.3579 0.3276 33772TIP3 H257891 7.730 10.840 3.783 0.9365 1.2905 -0.0458 33773TIP3 OH257892 7.140 4.246 11.293 -0.4050 -0.0980 -0.2859 33773TIP3 H157893 7.094 4.175 11.339 -0.3242 0.1499 0.1803 33773TIP3 H257894 7.157 4.311 11.361 0.3423 -0.0389 -0.5193 33774TIP3 OH257895 9.413 1.610 2.304 -0.6725 0.0511 0.0346 33774TIP3 H157896 9.431 1.690 2.354 -1.7329 -0.7186 1.7032 33774TIP3 H257897 9.429 1.636 2.213 -0.0354 1.8821 0.6142 33775TIP3 OH257898 7.130 9.908 12.390 0.0027 0.2242 0.4058 33775TIP3 H157899 7.170 9.956 12.318 0.6298 -0.0399 0.5659 33775TIP3 H257900 7.157 9.817 12.376 2.2390 0.4770 2.2869 33776TIP3 OH257901 9.960 3.237 9.920 0.1558 -0.1598 0.4889 33776TIP3 H157902 9.880 3.261 9.874 0.8677 1.9342 0.2722 33776TIP3 H257903 9.943 3.261 10.011 0.6134 0.5236 0.3981 33777TIP3 OH257904 10.123 0.378 8.992 0.0770 0.1705 0.6322 33777TIP3 H157905 10.095 0.286 8.986 3.4983 -1.3288 3.7152 33777TIP3 H257906 10.073 0.412 9.067 1.8111 -0.6138 2.2202 33778TIP3 OH257907 9.921 0.774 11.791 0.6801 0.5697 -0.1647 33778TIP3 H157908 9.827 0.786 11.777 0.6164 -0.0477 -0.2873 33778TIP3 H257909 9.961 0.852 11.752 0.2220 0.8344 -0.1176 33779TIP3 OH257910 4.212 3.438 2.988 -0.1824 -0.0333 0.1602 33779TIP3 H157911 4.121 3.465 3.001 -0.3811 -0.6313 0.0830 33779TIP3 H257912 4.212 3.345 3.013 -0.0559 -0.6158 -1.8528 33780TIP3 OH257913 5.195 3.102 12.347 0.2572 0.2263 -0.0947 33780TIP3 H157914 5.123 3.157 12.376 -0.3150 0.5198 -1.9727 33780TIP3 H257915 5.213 3.130 12.257 1.9614 -0.6145 -0.0647 33781TIP3 OH257916 11.180 7.392 9.624 0.0707 0.1872 -0.0264 33781TIP3 H157917 11.227 7.435 9.696 -2.2771 2.4380 0.3118 33781TIP3 H257918 11.207 7.440 9.546 -0.0120 0.0349 -0.1501 33782TIP3 OH257919 10.859 1.945 3.564 0.1005 -0.9083 -0.3818 33782TIP3 H157920 10.812 1.983 3.490 -0.1585 -1.1955 -0.3708 33782TIP3 H257921 10.847 1.851 3.554 -1.5076 -0.9111 1.0053 33783TIP3 OH257922 9.220 5.667 0.574 0.7920 0.0833 -0.0573 33783TIP3 H157923 9.181 5.732 0.515 2.0343 0.4097 -0.5392 33783TIP3 H257924 9.186 5.691 0.660 1.0064 1.2300 -0.2672 33784TIP3 OH257925 5.313 5.342 2.257 0.0504 0.2516 -0.4374 33784TIP3 H157926 5.349 5.402 2.322 0.8677 -0.0377 -0.6061 33784TIP3 H257927 5.218 5.352 2.264 0.0700 -0.4356 1.4339 33785TIP3 OH257928 3.555 9.459 0.489 -0.4246 0.2226 0.0633 33785TIP3 H157929 3.616 9.532 0.500 0.6198 0.1041 -3.5750 33785TIP3 H257930 3.474 9.499 0.461 -0.5778 0.1021 0.3290 33786TIP3 OH257931 2.167 4.714 1.071 -0.2163 -0.1391 0.2822 33786TIP3 H157932 2.234 4.744 1.009 -0.7738 0.2070 -0.1636 33786TIP3 H257933 2.102 4.670 1.016 -0.7686 0.2581 0.6089 33787TIP3 OH257934 3.277 9.552 9.181 -0.1364 -0.0971 0.1236 33787TIP3 H157935 3.322 9.569 9.099 -0.7019 -0.4086 -0.2535 33787TIP3 H257936 3.235 9.636 9.203 -1.4561 -0.4732 -0.8289 33788TIP3 OH257937 7.112 0.977 5.043 0.4599 0.3534 -0.1312 33788TIP3 H157938 7.045 0.909 5.042 1.6774 -1.0557 -3.6645 33788TIP3 H257939 7.188 0.935 5.084 1.2338 -0.6188 -2.3738 33789TIP3 OH257940 9.531 6.307 12.919 0.1202 0.3227 0.5607 33789TIP3 H157941 9.620 6.278 12.904 -0.1109 0.2657 -0.7491 33789TIP3 H257942 9.476 6.238 12.883 -0.4681 0.2806 1.4976 33790TIP3 OH257943 4.886 9.444 9.478 0.1981 0.0460 -0.6796 33790TIP3 H157944 4.864 9.488 9.396 -0.7379 0.2545 -0.3281 33790TIP3 H257945 4.981 9.455 9.487 -0.0457 2.4959 -0.3502 33791TIP3 OH257946 6.721 2.158 0.661 0.0187 -0.3255 0.2274 33791TIP3 H157947 6.736 2.066 0.679 -0.2416 -0.6885 -1.2794 33791TIP3 H257948 6.808 2.198 0.666 0.2612 -0.8210 0.0074 33792TIP3 OH257949 7.427 9.881 9.524 -0.4285 -0.0195 -0.5341 33792TIP3 H157950 7.517 9.899 9.496 0.0633 -2.2960 -0.6600 33792TIP3 H257951 7.405 9.953 9.583 1.0627 1.1541 -1.3271 33793TIP3 OH257952 5.800 8.927 1.437 -0.5709 0.4415 -0.3746 33793TIP3 H157953 5.886 8.907 1.475 -0.1459 0.3491 -1.3487 33793TIP3 H257954 5.820 8.960 1.350 -1.5612 -0.1707 -0.8458 33794TIP3 OH257955 8.753 10.292 13.092 0.1936 0.1859 -0.1257 33794TIP3 H157956 8.813 10.218 13.107 -0.6612 -0.7681 -1.2972 33794TIP3 H257957 8.679 10.274 13.149 0.2808 0.5040 0.0899 33795TIP3 OH257958 11.130 7.705 9.320 0.2044 -0.2509 0.4294 33795TIP3 H157959 11.127 7.662 9.234 -1.2562 -0.0885 0.3838 33795TIP3 H257960 11.061 7.664 9.371 -0.0636 0.8243 0.9674 33796TIP3 OH257961 1.701 9.178 1.752 -0.3939 -0.2929 -0.1439 33796TIP3 H157962 1.670 9.267 1.737 2.5931 1.1001 1.0469 33796TIP3 H257963 1.788 9.189 1.791 0.2774 -3.7521 -0.3043 33797TIP3 OH257964 4.165 1.801 1.672 0.1741 -0.1471 0.3942 33797TIP3 H157965 4.191 1.726 1.619 0.4176 -0.1148 0.4670 33797TIP3 H257966 4.069 1.799 1.672 0.1817 -0.8173 0.9077 33798TIP3 OH257967 3.219 4.452 2.706 0.1832 0.3350 -0.3794 33798TIP3 H157968 3.141 4.501 2.681 0.8269 1.3234 -0.4983 33798TIP3 H257969 3.223 4.379 2.643 -1.2358 -0.3761 0.3140 33799TIP3 OH257970 0.942 5.487 10.552 0.2851 1.1511 0.2261 33799TIP3 H157971 0.963 5.572 10.589 3.3667 0.9820 -0.8371 33799TIP3 H257972 0.997 5.425 10.600 -1.5430 -0.2174 0.6592 33800TIP3 OH257973 5.306 2.418 3.015 0.0218 -0.1887 0.3078 33800TIP3 H157974 5.252 2.344 3.043 -0.0157 -0.3351 -0.1317 33800TIP3 H257975 5.262 2.451 2.936 1.9116 -1.9429 -1.6433 33801TIP3 OH257976 4.741 4.577 10.696 -0.0693 -0.5650 0.6327 33801TIP3 H157977 4.652 4.555 10.669 0.3607 0.0594 -1.5031 33801TIP3 H257978 4.782 4.492 10.714 -0.7276 -0.9399 0.3813 33802TIP3 OH257979 5.666 0.703 1.486 -1.0136 -0.2095 -0.3108 33802TIP3 H157980 5.580 0.677 1.520 -0.8206 0.0851 0.4190 33802TIP3 H257981 5.728 0.653 1.539 -0.7475 -1.1514 -1.4668 33803TIP3 OH257982 2.754 6.962 4.894 -0.4969 -0.1368 0.3074 33803TIP3 H157983 2.669 6.987 4.857 -0.7451 -0.8226 0.4048 33803TIP3 H257984 2.745 6.868 4.913 -0.1298 0.0542 1.4542 33804TIP3 OH257985 2.254 3.246 8.587 -0.3299 0.3975 0.0845 33804TIP3 H157986 2.337 3.257 8.633 0.4526 0.0457 -1.1825 33804TIP3 H257987 2.220 3.335 8.577 0.2949 0.6277 -0.0625 33805TIP3 OH257988 4.343 1.141 4.856 -0.5466 0.4538 0.2760 33805TIP3 H157989 4.289 1.152 4.934 -0.5597 0.3506 0.2815 33805TIP3 H257990 4.359 1.230 4.825 -0.5244 0.4952 0.4087 33806TIP3 OH257991 6.582 5.478 2.927 0.3293 -0.1610 0.0431 33806TIP3 H157992 6.621 5.392 2.945 0.0929 0.0388 1.6227 33806TIP3 H257993 6.645 5.521 2.869 1.1155 -0.8885 0.3343 33807TIP3 OH257994 3.765 2.979 0.784 -0.3849 -0.0328 -0.3064 33807TIP3 H157995 3.737 2.990 0.874 2.2866 -3.6214 1.1716 33807TIP3 H257996 3.807 3.062 0.762 -0.6600 0.7441 1.8776 33808TIP3 OH257997 5.566 9.131 9.973 0.4697 -0.1261 0.0200 33808TIP3 H157998 5.584 9.224 9.985 -0.9698 0.1323 0.3876 33808TIP3 H257999 5.621 9.088 10.038 0.5227 0.5316 0.4218 33809TIP3 OH258000 11.004 4.768 7.970 -0.3975 0.5124 0.1416 33809TIP3 H158001 10.948 4.713 7.915 0.4972 1.1749 -1.5371 33809TIP3 H258002 11.093 4.748 7.941 0.4581 -1.3810 3.5510 33810TIP3 OH258003 9.804 7.898 3.246 0.6633 0.1265 -0.0380 33810TIP3 H158004 9.825 7.976 3.195 1.0487 0.1206 0.1050 33810TIP3 H258005 9.848 7.911 3.330 -0.2003 0.2628 0.4035 33811TIP3 OH258006 7.268 2.394 10.680 0.1853 -0.7685 -0.4785 33811TIP3 H158007 7.331 2.386 10.609 0.3600 -0.8408 -0.3181 33811TIP3 H258008 7.320 2.422 10.755 -0.3424 1.6664 -0.9317 33812TIP3 OH258009 2.054 8.312 8.597 0.1035 0.4368 0.2727 33812TIP3 H158010 1.967 8.276 8.577 1.5496 -2.5647 -1.3794 33812TIP3 H258011 2.082 8.353 8.515 1.2594 -1.0464 -0.1135 33813TIP3 OH258012 7.580 4.698 2.471 -0.1312 0.5790 0.0785 33813TIP3 H158013 7.603 4.694 2.379 -1.5483 -0.9034 -0.2490 33813TIP3 H258014 7.486 4.680 2.474 -0.2957 1.4407 1.7440 33814TIP3 OH258015 1.700 11.597 12.957 0.4072 0.0241 -0.0012 33814TIP3 H158016 1.646 11.561 12.888 0.8967 -0.7859 0.0297 33814TIP3 H258017 1.757 11.525 12.984 2.9591 1.3718 -1.4365 33815TIP3 OH258018 8.552 10.596 0.872 0.2390 -0.2102 -0.1838 33815TIP3 H158019 8.635 10.550 0.859 0.2390 0.0479 -1.1480 33815TIP3 H258020 8.523 10.619 0.784 -0.5760 0.2013 0.1825 33816TIP3 OH258021 3.675 8.531 1.259 0.3396 -0.2602 0.1083 33816TIP3 H158022 3.620 8.455 1.281 1.3961 -0.5090 2.0540 33816TIP3 H258023 3.747 8.493 1.207 0.8686 -0.6170 1.0802 33817TIP3 OH258024 9.990 0.164 0.665 0.4408 0.1843 -0.2443 33817TIP3 H158025 10.047 0.094 0.698 0.9235 0.1525 -1.1132 33817TIP3 H258026 9.911 0.119 0.635 -0.4633 0.3092 1.7535 33818TIP3 OH258027 1.541 8.034 9.863 -0.3635 0.1101 -0.0099 33818TIP3 H158028 1.561 8.059 9.772 -0.4427 -0.0960 -0.0837 33818TIP3 H258029 1.517 7.942 9.858 -0.4303 0.1149 0.2132 33819TIP3 OH258030 9.444 6.713 10.966 -0.0540 0.4435 0.1432 33819TIP3 H158031 9.387 6.756 10.902 1.2942 0.4198 -1.1242 33819TIP3 H258032 9.387 6.653 11.013 -0.8604 -0.4703 -1.9113 33820TIP3 OH258033 1.745 9.509 11.609 0.0484 -0.7783 0.2453 33820TIP3 H158034 1.679 9.574 11.634 -1.0656 -0.7831 -2.3899 33820TIP3 H258035 1.712 9.427 11.644 -1.7932 -0.8934 -1.5604 33821TIP3 OH258036 8.281 10.463 10.952 -0.0699 -0.0679 0.0605 33821TIP3 H158037 8.347 10.440 11.018 0.6370 -0.1019 -0.6411 33821TIP3 H258038 8.313 10.422 10.871 -0.9165 -0.0197 -0.3098 33822TIP3 OH258039 5.106 8.078 4.407 0.2673 -0.2766 0.1182 33822TIP3 H158040 5.116 8.158 4.459 -0.0322 0.8532 -1.4748 33822TIP3 H258041 5.166 8.089 4.333 -0.3497 -1.1726 -0.5413 33823TIP3 OH258042 8.513 7.856 12.232 0.1421 -0.4896 -0.4542 33823TIP3 H158043 8.575 7.827 12.165 0.5445 0.0253 -0.3043 33823TIP3 H258044 8.565 7.907 12.294 -0.7116 1.3692 -1.1974 33824TIP3 OH258045 8.160 6.349 2.010 -0.1342 0.0724 0.0501 33824TIP3 H158046 8.070 6.334 2.038 0.0939 -1.4356 0.0346 33824TIP3 H258047 8.186 6.430 2.055 -0.5315 -1.0299 2.3954 33825TIP3 OH258048 7.681 9.852 3.766 0.9175 0.2310 -0.0102 33825TIP3 H158049 7.700 9.847 3.673 1.8150 -0.6885 0.2054 33825TIP3 H258050 7.762 9.825 3.809 0.2446 -0.2433 1.0111 33826TIP3 OH258051 11.356 10.585 5.081 -0.7487 0.1850 0.0876 33826TIP3 H158052 11.304 10.651 5.036 -0.8113 1.3650 1.7820 33826TIP3 H258053 11.324 10.501 5.047 -2.7170 0.9327 -0.0126 33827TIP3 OH258054 10.040 9.663 4.043 0.4594 -0.3674 0.0309 33827TIP3 H158055 10.038 9.737 4.104 0.5718 -0.0386 -0.3521 33827TIP3 H258056 9.949 9.634 4.037 0.6841 -1.6133 1.7729 33828TIP3 OH258057 9.369 5.094 2.994 0.6855 0.4719 -0.2964 33828TIP3 H158058 9.360 5.092 2.898 1.3490 0.9270 -0.3746 33828TIP3 H258059 9.311 5.024 3.025 -0.5473 1.1705 -0.9505 33829TIP3 OH258060 3.097 8.251 3.388 -0.4192 -0.4684 0.5548 33829TIP3 H158061 3.093 8.338 3.348 1.1317 -0.5635 0.1008 33829TIP3 H258062 3.014 8.210 3.366 -0.6899 0.4708 -0.2632 33830TIP3 OH258063 5.380 2.827 9.376 0.2425 -0.0495 -0.3708 33830TIP3 H158064 5.439 2.759 9.344 -0.8644 -1.0856 -0.2854 33830TIP3 H258065 5.314 2.780 9.425 -0.1812 1.1705 0.2711 33831TIP3 OH258066 6.257 5.135 13.070 0.2510 -0.3317 0.4197 33831TIP3 H158067 6.296 5.061 13.024 -0.8303 -1.0694 0.6692 33831TIP3 H258068 6.191 5.097 13.128 -1.5573 0.9216 -0.6910 33832TIP3 OH258069 7.840 6.950 2.621 -0.1267 -0.6735 -0.3485 33832TIP3 H158070 7.748 6.970 2.601 -0.4999 -1.2502 0.6963 33832TIP3 H258071 7.835 6.890 2.696 1.0263 -2.7289 -1.8427 33833TIP3 OH258072 8.444 0.067 9.215 0.4123 0.3913 0.9431 33833TIP3 H158073 8.538 0.069 9.198 0.3879 1.4014 0.8796 33833TIP3 H258074 8.416 0.158 9.208 -0.7742 -0.0197 -0.1429 33834TIP3 OH258075 3.692 7.127 1.004 0.1685 0.0056 -0.9641 33834TIP3 H158076 3.618 7.183 1.028 -1.7515 -2.4223 -0.8822 33834TIP3 H258077 3.692 7.128 0.908 -0.1547 -0.2405 -0.9651 33835TIP3 OH258078 3.874 1.873 1.302 0.1965 0.2159 -0.1656 33835TIP3 H158079 3.879 1.857 1.397 0.4983 0.5182 -0.1297 33835TIP3 H258080 3.893 1.787 1.263 -0.9923 -0.1613 0.0500 33836TIP3 OH258081 5.245 8.486 1.732 0.1512 -0.3685 0.5171 33836TIP3 H158082 5.258 8.399 1.770 -0.3849 -0.7615 -0.1504 33836TIP3 H258083 5.171 8.474 1.672 1.1177 0.1448 -0.8236 33837TIP3 OH258084 3.957 4.051 3.091 -0.3904 0.1503 0.2282 33837TIP3 H158085 3.962 4.146 3.084 -0.1773 0.1436 0.2588 33837TIP3 H258086 3.865 4.032 3.105 -0.3038 0.4183 1.2062 33838TIP3 OH258087 8.846 0.455 2.946 0.0877 -0.1930 -0.2783 33838TIP3 H158088 8.817 0.502 3.024 1.0548 -0.3826 0.2075 33838TIP3 H258089 8.865 0.366 2.976 -0.5309 -0.5692 -0.9442 33839TIP3 OH258090 7.897 3.686 0.294 0.1332 0.6767 0.1049 33839TIP3 H158091 7.849 3.769 0.302 -1.1403 0.0351 -0.7168 33839TIP3 H258092 7.834 3.625 0.257 0.4077 -1.2274 2.5111 33840TIP3 OH258093 11.739 7.072 1.899 -0.1964 0.5744 0.2221 33840TIP3 H158094 11.664 7.126 1.926 1.1313 1.2775 2.8343 33840TIP3 H258095 11.812 7.104 1.952 1.0075 -2.8583 0.9155 33841TIP3 OH258096 11.366 3.492 12.738 -0.1855 -0.2876 -0.1179 33841TIP3 H158097 11.311 3.433 12.687 0.0133 0.0353 -0.7185 33841TIP3 H258098 11.452 3.487 12.695 -0.0002 -0.0524 0.2205 33842TIP3 OH258099 0.392 7.304 9.715 -0.1831 0.2290 -0.0607 33842TIP3 H158100 0.392 7.276 9.806 1.4084 -1.7320 -0.5980 33842TIP3 H258101 0.484 7.322 9.695 -0.7660 3.0207 -0.6554 33843TIP3 OH258102 6.790 6.131 9.386 -0.3154 -0.4785 0.1061 33843TIP3 H158103 6.772 6.215 9.345 -2.7511 -1.0953 -0.2177 33843TIP3 H258104 6.851 6.088 9.326 -0.8618 0.1490 -0.9303 33844TIP3 OH258105 2.711 7.674 11.630 0.1774 0.0767 -0.6344 33844TIP3 H158106 2.637 7.730 11.610 0.2890 0.0458 -1.1654 33844TIP3 H258107 2.702 7.600 11.571 0.9711 0.3803 -1.1652 33845TIP3 OH258108 8.375 0.394 0.052 -0.5212 0.4746 0.4837 33845TIP3 H158109 8.437 0.407 0.124 -0.8118 0.4691 0.7352 33845TIP3 H258110 8.293 0.432 0.083 -1.5816 -2.3786 1.5049 33846TIP3 OH258111 3.345 4.259 13.066 0.7318 0.4153 -0.2334 33846TIP3 H158112 3.332 4.353 13.081 1.6936 0.4650 0.3711 33846TIP3 H258113 3.290 4.239 12.990 0.2244 1.3869 -0.1330 33847TIP3 OH258114 2.111 3.201 12.418 -0.4598 -0.7226 -0.3119 33847TIP3 H158115 2.066 3.259 12.357 -1.2170 0.7603 1.5508 33847TIP3 H258116 2.064 3.118 12.412 -1.8707 0.0451 -0.2252 33848TIP3 OH258117 8.871 8.841 1.289 0.0712 -0.2252 -0.1061 33848TIP3 H158118 8.866 8.935 1.304 0.0920 -0.1111 -0.7883 33848TIP3 H258119 8.814 8.826 1.213 1.1912 -0.5396 -0.9193 33849TIP3 OH258120 4.169 1.173 13.165 0.0420 -0.4322 0.4692 33849TIP3 H158121 4.174 1.080 13.188 0.2832 -0.0963 1.8590 33849TIP3 H258122 4.258 1.206 13.173 0.2575 -0.4024 -1.5972 33850TIP3 OH258123 2.245 2.817 8.940 0.2209 0.6366 -0.1220 33850TIP3 H158124 2.313 2.835 8.874 1.5814 0.8638 1.2745 33850TIP3 H258125 2.267 2.875 9.013 -0.3834 -0.6022 1.0977 33851TIP3 OH258126 5.651 5.959 12.194 0.7537 0.1791 0.0731 33851TIP3 H158127 5.568 5.956 12.241 1.3308 -2.0388 1.0573 33851TIP3 H258128 5.673 5.867 12.177 2.2174 0.7756 -1.6187 33852TIP3 OH258129 2.594 7.071 0.965 0.3429 -0.3828 0.0084 33852TIP3 H158130 2.577 6.980 0.988 1.8364 -1.2514 -2.0872 33852TIP3 H258131 2.625 7.111 1.047 -3.0782 -0.8961 1.7486 33853TIP3 OH258132 8.537 8.106 4.175 0.8045 0.3648 0.2848 33853TIP3 H158133 8.613 8.119 4.119 0.2764 -1.7049 -1.0323 33853TIP3 H258134 8.573 8.094 4.263 2.0854 -1.1243 -0.3992 33854TIP3 OH258135 11.490 3.049 7.982 0.0324 0.7094 0.3166 33854TIP3 H158136 11.566 2.991 7.989 -0.4610 -0.1845 -1.3389 33854TIP3 H258137 11.523 3.126 7.936 0.4448 1.3403 1.6195 33855TIP3 OH258138 1.501 0.629 0.920 1.2518 -0.1873 -0.2695 33855TIP3 H158139 1.472 0.647 1.009 2.2357 0.9383 -0.1454 33855TIP3 H258140 1.430 0.578 0.881 1.3449 -1.8114 1.5269 33856TIP3 OH258141 11.298 10.990 11.550 0.0908 0.3825 -0.4583 33856TIP3 H158142 11.243 11.060 11.586 -2.3002 -1.4190 -0.3345 33856TIP3 H258143 11.262 10.973 11.463 0.5440 -0.7344 -0.4529 33857TIP3 OH258144 8.312 1.997 12.773 -0.3687 -0.0252 -0.0581 33857TIP3 H158145 8.352 2.000 12.859 2.0314 -0.8550 -1.0494 33857TIP3 H258146 8.238 1.938 12.782 -1.6413 1.7539 1.9289 33858TIP3 OH258147 4.849 2.887 10.489 0.0847 0.7456 0.1824 33858TIP3 H158148 4.934 2.868 10.450 -0.1119 1.8461 -0.8607 33858TIP3 H258149 4.865 2.889 10.583 0.8380 -0.7682 0.1080 33859TIP3 OH258150 0.529 10.572 0.748 -0.0796 0.1549 -0.2154 33859TIP3 H158151 0.592 10.603 0.812 0.2359 -0.7502 -0.0623 33859TIP3 H258152 0.519 10.644 0.686 1.8011 0.0191 -0.7539 33860TIP3 OH258153 3.638 6.509 0.662 -0.3707 0.3744 0.0569 33860TIP3 H158154 3.552 6.536 0.695 -1.4002 -0.4971 -1.7012 33860TIP3 H258155 3.644 6.416 0.685 -0.1268 0.3109 -0.2506 33861TIP3 OH258156 5.158 0.389 3.309 -0.4961 -0.2270 -0.5749 33861TIP3 H158157 5.211 0.325 3.356 -1.6971 0.3871 1.8052 33861TIP3 H258158 5.073 0.347 3.299 -0.5391 0.0372 -1.3256 33862TIP3 OH258159 0.716 8.360 10.339 0.4607 -0.3596 -0.1435 33862TIP3 H158160 0.726 8.289 10.402 -1.8141 -1.0412 -0.4330 33862TIP3 H258161 0.664 8.426 10.385 -0.1855 -0.3326 -0.8879 33863TIP3 OH258162 8.995 10.114 12.901 1.1829 0.1753 0.1903 33863TIP3 H158163 9.005 10.197 12.854 0.3448 1.1927 1.7472 33863TIP3 H258164 9.029 10.131 12.989 0.5516 -0.9834 0.6840 33864TIP3 OH258165 9.583 3.345 1.304 -0.3475 0.2664 0.2022 33864TIP3 H158166 9.492 3.360 1.280 0.0983 1.4016 -0.8589 33864TIP3 H258167 9.578 3.288 1.381 -1.9095 -0.7394 -0.5932 33865TIP3 OH258168 11.058 10.277 0.964 0.4403 0.4593 -0.3821 33865TIP3 H158169 10.971 10.245 0.941 0.4413 0.2726 -0.1314 33865TIP3 H258170 11.059 10.279 1.060 0.6309 0.6884 -0.3850 33866TIP3 OH258171 4.891 10.035 12.456 0.3926 -0.3620 0.1732 33866TIP3 H158172 4.807 10.072 12.484 -0.5855 0.3546 -3.2104 33866TIP3 H258173 4.870 9.945 12.431 1.4059 -1.2455 2.2556 33867TIP3 OH258174 8.071 6.564 2.274 -0.0246 0.5432 0.0005 33867TIP3 H158175 8.039 6.475 2.259 1.7070 -0.3606 1.3805 33867TIP3 H258176 8.021 6.594 2.351 0.4463 0.1763 0.4586 33868TIP3 OH258177 6.926 2.596 3.385 -0.9348 -0.0818 0.5132 33868TIP3 H158178 6.957 2.558 3.467 1.9643 1.7896 0.4362 33868TIP3 H258179 6.907 2.687 3.406 0.5331 0.6317 -0.9426 33869TIP3 OH258180 8.573 10.969 9.723 0.2593 0.0575 -0.7063 33869TIP3 H158181 8.516 10.902 9.759 -0.5394 0.6269 -0.8947 33869TIP3 H258182 8.555 10.969 9.629 3.0926 -2.1528 -1.3889 33870TIP3 OH258183 4.686 2.182 9.667 -0.1309 -0.7205 0.2102 33870TIP3 H158184 4.649 2.110 9.718 -2.0064 0.8508 1.2132 33870TIP3 H258185 4.722 2.241 9.732 0.9879 -0.5240 -0.5676 33871TIP3 OH258186 4.992 4.645 4.795 -0.0577 -0.1328 0.2398 33871TIP3 H158187 4.960 4.557 4.779 -1.4607 0.5918 -1.2384 33871TIP3 H258188 4.953 4.671 4.879 0.8726 -1.0994 0.9991 33872TIP3 OH258189 8.850 1.069 9.087 -0.1361 -0.5226 0.1455 33872TIP3 H158190 8.836 1.124 9.010 2.8485 0.8075 0.4361 33872TIP3 H258191 8.915 1.005 9.058 1.1206 0.0776 1.5667 33873TIP3 OH258192 10.626 7.036 3.349 0.5240 0.0109 0.1145 33873TIP3 H158193 10.574 7.075 3.420 -0.0306 0.8863 -0.7427 33873TIP3 H258194 10.626 7.102 3.280 -1.1439 -1.7609 -1.7509 33874TIP3 OH258195 2.492 0.174 11.578 0.3048 0.7183 -0.0018 33874TIP3 H158196 2.541 0.235 11.633 0.7988 -0.9646 1.5544 33874TIP3 H258197 2.404 0.210 11.574 0.3148 1.0390 1.7390 33875TIP3 OH258198 0.305 6.835 2.559 0.6737 -0.2841 -0.2295 33875TIP3 H158199 0.279 6.745 2.538 1.3915 -0.6514 0.4150 33875TIP3 H258200 0.272 6.886 2.485 0.0699 -1.0369 -0.5093 33876TIP3 OH258201 7.389 1.940 11.288 -0.0408 0.0867 -0.2350 33876TIP3 H158202 7.379 1.888 11.208 2.0615 -0.1217 -0.4171 33876TIP3 H258203 7.336 1.894 11.353 -0.2244 -0.8391 -1.0104 33877TIP3 OH258204 10.177 1.117 10.406 0.5992 -0.6990 0.6948 33877TIP3 H158205 10.208 1.105 10.496 -0.6070 1.4380 1.4705 33877TIP3 H258206 10.087 1.146 10.415 0.3257 -0.7715 -1.2532 33878TIP3 OH258207 11.592 3.979 3.203 -1.0848 -0.5256 0.1538 33878TIP3 H158208 11.515 4.011 3.250 0.6901 0.6648 2.4591 33878TIP3 H258209 11.638 4.059 3.177 -0.3675 -1.2160 -0.7517 33879TIP3 OH258210 6.370 5.904 12.546 -0.3058 -0.3333 -0.0982 33879TIP3 H158211 6.448 5.893 12.491 -0.4034 0.6546 -0.4597 33879TIP3 H258212 6.339 5.815 12.560 1.5387 -0.8604 1.0397 33880TIP3 OH258213 2.799 1.260 1.172 0.3737 0.0875 -0.3382 33880TIP3 H158214 2.848 1.196 1.121 -0.2761 -0.8643 0.1908 33880TIP3 H258215 2.757 1.316 1.107 0.3050 -0.5275 -0.8309 33881TIP3 OH258216 7.789 8.371 0.645 -0.5801 0.6142 -0.0606 33881TIP3 H158217 7.872 8.417 0.631 -0.0251 -0.4930 -0.5397 33881TIP3 H258218 7.775 8.376 0.740 -0.8862 2.3208 -0.1746 33882TIP3 OH258219 4.150 8.379 12.622 0.3765 -0.4170 0.0940 33882TIP3 H158220 4.076 8.421 12.666 0.2292 -0.0284 -0.5079 33882TIP3 H258221 4.110 8.306 12.574 0.0528 0.8891 -1.7494 33883TIP3 OH258222 8.244 5.415 2.449 0.5026 -0.8427 -0.4177 33883TIP3 H158223 8.164 5.379 2.409 0.8572 -2.7858 0.4952 33883TIP3 H258224 8.307 5.419 2.377 -0.3642 0.6979 -1.1447 33884TIP3 OH258225 4.752 2.566 13.120 -0.3534 -0.0803 0.4891 33884TIP3 H158226 4.710 2.584 13.204 -1.0662 0.4522 0.0274 33884TIP3 H258227 4.799 2.646 13.098 -2.9248 1.1003 -1.2125 33885TIP3 OH258228 8.845 1.815 0.148 0.3271 -0.0212 -0.2574 33885TIP3 H158229 8.864 1.748 0.082 -1.5453 0.2032 -1.1003 33885TIP3 H258230 8.909 1.884 0.133 0.7684 -0.5750 -0.9518 33886TIP3 OH258231 10.515 4.972 2.155 0.8016 0.1655 0.1800 33886TIP3 H158232 10.564 5.016 2.225 1.1458 -0.9596 0.6819 33886TIP3 H258233 10.477 4.895 2.198 -0.0973 0.1781 -0.5775 33887TIP3 OH258234 1.149 4.303 9.476 0.0929 0.0689 0.0247 33887TIP3 H158235 1.157 4.327 9.568 0.9699 -0.1079 -0.0009 33887TIP3 H258236 1.220 4.240 9.461 -1.1694 -1.3377 -0.3078 33888TIP3 OH258237 2.568 10.627 3.205 0.4287 -0.6943 -0.4178 33888TIP3 H158238 2.477 10.632 3.178 0.3048 -1.0843 -0.0843 33888TIP3 H258239 2.569 10.662 3.294 1.0309 1.7336 -1.3037 33889TIP3 OH258240 9.686 7.721 12.154 -0.7100 0.4818 -0.2455 33889TIP3 H158241 9.613 7.673 12.115 -0.0391 -0.3444 -0.5002 33889TIP3 H258242 9.699 7.796 12.095 0.6814 -1.0668 -2.0488 33890TIP3 OH258243 4.128 0.922 4.112 -0.0366 -0.5483 0.3674 33890TIP3 H158244 4.164 0.844 4.070 -1.4516 -1.4943 0.8265 33890TIP3 H258245 4.130 0.901 4.206 0.7878 0.5146 0.5958 33891TIP3 OH258246 1.654 4.259 9.153 -0.2894 0.4220 0.1114 33891TIP3 H158247 1.735 4.239 9.200 -0.1218 -1.2180 -0.7876 33891TIP3 H258248 1.659 4.353 9.135 0.5294 0.7021 1.6635 33892TIP3 OH258249 5.097 8.429 11.830 0.5473 0.1178 0.4447 33892TIP3 H158250 5.134 8.515 11.810 0.7497 0.1153 0.8002 33892TIP3 H258251 5.007 8.447 11.857 -0.1426 0.0153 -1.6169 33893TIP3 OH258252 4.860 10.082 11.908 -0.0517 0.0912 -0.5965 33893TIP3 H158253 4.852 10.060 12.001 1.6843 -1.8465 -0.8373 33893TIP3 H258254 4.770 10.091 11.878 -0.6547 0.5312 1.1998 33894TIP3 OH258255 1.154 3.779 10.246 -0.2881 -0.0582 -0.3189 33894TIP3 H158256 1.174 3.805 10.336 1.0460 0.0708 -0.6267 33894TIP3 H258257 1.071 3.733 10.252 -0.2218 -0.0430 0.9779 33895TIP3 OH258258 6.285 9.138 5.224 0.0772 -0.4688 0.3142 33895TIP3 H158259 6.237 9.149 5.306 0.9995 1.5617 0.6566 33895TIP3 H258260 6.371 9.107 5.252 0.4205 0.3097 0.1622 33896TIP3 OH258261 8.880 11.499 11.317 0.6273 0.2291 0.6204 33896TIP3 H158262 8.849 11.579 11.360 0.1601 -0.2921 1.2608 33896TIP3 H258263 8.959 11.475 11.365 1.3680 0.8547 -0.2221 33897TIP3 OH258264 4.848 5.782 1.510 0.1108 0.0148 0.6722 33897TIP3 H158265 4.802 5.699 1.494 1.1760 -0.1994 -1.6464 33897TIP3 H258266 4.780 5.839 1.547 -1.1495 -1.2911 0.5021 33898TIP3 OH258267 2.346 6.709 4.286 -0.5674 0.0117 -0.7626 33898TIP3 H158268 2.413 6.673 4.345 -0.3363 0.5295 -0.7112 33898TIP3 H258269 2.370 6.678 4.199 -1.1813 -1.1693 -0.5382 33899TIP3 OH258270 8.615 3.311 8.762 0.4524 -0.1020 -0.1476 33899TIP3 H158271 8.669 3.334 8.686 -0.8188 0.3509 -0.9485 33899TIP3 H258272 8.656 3.232 8.798 1.9028 0.4854 -0.4362 33900TIP3 OH258273 3.637 9.519 10.881 -0.1354 -0.9479 -0.0930 33900TIP3 H158274 3.640 9.435 10.925 -0.6983 -3.0820 -3.7422 33900TIP3 H258275 3.549 9.552 10.898 -0.3817 -1.7554 0.2328 33901TIP3 OH258276 0.362 10.167 1.832 0.2547 -0.0125 0.2065 33901TIP3 H158277 0.309 10.157 1.753 2.7271 -2.0225 -1.4010 33901TIP3 H258278 0.328 10.101 1.893 1.8265 -2.5771 -1.4907 33902TIP3 OH258279 2.456 7.790 3.470 0.2284 -0.2982 -0.5950 33902TIP3 H158280 2.549 7.813 3.463 -0.1697 1.2297 -1.5783 33902TIP3 H258281 2.454 7.695 3.464 1.6483 -0.2891 -1.8652 33903TIP3 OH258282 2.509 0.692 3.120 -0.0260 0.1595 -0.2579 33903TIP3 H158283 2.449 0.673 3.193 -0.3845 1.3867 -0.2090 33903TIP3 H258284 2.574 0.752 3.157 0.7044 -0.4274 -0.5606 33904TIP3 OH258285 10.976 10.604 10.231 0.1100 -0.1435 0.0318 33904TIP3 H158286 10.981 10.680 10.289 -1.9527 0.4898 -0.5285 33904TIP3 H258287 10.964 10.529 10.290 -1.2659 0.4083 0.4888 33905TIP3 OH258288 8.517 6.516 1.389 -0.9919 0.3687 0.4795 33905TIP3 H158289 8.493 6.432 1.351 -0.2712 -0.0482 0.9389 33905TIP3 H258290 8.511 6.578 1.315 2.8006 -0.8126 -1.0927 33906TIP3 OH258291 8.911 4.762 1.221 0.0699 0.2315 0.5229 33906TIP3 H158292 8.974 4.733 1.156 0.1339 1.1395 0.1629 33906TIP3 H258293 8.826 4.738 1.184 -0.0007 2.1166 -0.6691 33907TIP3 OH258294 4.292 5.714 8.730 -0.3203 -0.1920 -0.3774 33907TIP3 H158295 4.264 5.699 8.640 -0.7407 -1.7629 -0.0204 33907TIP3 H258296 4.243 5.649 8.781 -0.4519 0.9817 1.0483 33908TIP3 OH258297 5.984 6.694 9.613 -0.1651 -0.6367 0.3973 33908TIP3 H158298 6.060 6.751 9.627 -1.3930 0.8762 1.1443 33908TIP3 H258299 5.994 6.625 9.679 0.6917 -0.6122 0.3048 33909TIP3 OH258300 4.288 8.665 9.708 -0.1619 0.1909 -0.0171 33909TIP3 H158301 4.278 8.749 9.751 1.2694 -0.1613 1.0984 33909TIP3 H258302 4.367 8.676 9.654 0.6221 -0.6890 0.9000 33910TIP3 OH258303 6.631 3.235 1.434 -0.6113 0.2105 0.1973 33910TIP3 H158304 6.721 3.269 1.437 -0.8645 0.9756 -0.5966 33910TIP3 H258305 6.579 3.302 1.479 -0.8379 -0.0778 0.3666 33911TIP3 OH258306 6.256 5.394 2.358 0.3370 -0.0817 -0.5134 33911TIP3 H158307 6.163 5.416 2.367 0.2084 -0.3832 -1.0988 33911TIP3 H258308 6.301 5.477 2.374 -0.0162 0.0250 -0.0121 33912TIP3 OH258309 6.420 9.175 10.023 0.3567 0.6905 0.4600 33912TIP3 H158310 6.443 9.104 10.083 1.7647 1.5378 0.9806 33912TIP3 H258311 6.465 9.153 9.941 0.9182 1.0406 0.6686 33913TIP3 OH258312 3.051 1.868 11.209 -0.0683 0.6645 -0.2037 33913TIP3 H158313 3.043 1.961 11.231 -1.5187 0.5206 -0.0142 33913TIP3 H258314 3.130 1.839 11.255 -0.0919 1.6010 0.4616 33914TIP3 OH258315 1.485 8.826 9.529 0.1884 -0.3627 -0.0973 33914TIP3 H158316 1.549 8.841 9.598 0.9892 -0.3062 -0.8266 33914TIP3 H258317 1.482 8.908 9.480 -1.2867 0.0269 0.5752 33915TIP3 OH258318 8.171 2.059 2.789 0.5765 -0.3373 -0.2786 33915TIP3 H158319 8.119 2.136 2.810 0.8264 1.0601 -3.9316 33915TIP3 H258320 8.114 2.006 2.733 0.4672 -2.8738 2.0041 33916TIP3 OH258321 0.013 7.298 3.348 0.5830 0.5178 -0.0372 33916TIP3 H158322 0.073 7.225 3.333 1.0136 0.4577 1.7999 33916TIP3 H258323 -0.054 7.289 3.280 0.3591 -1.8744 0.4375 33917TIP3 OH258324 2.999 0.291 10.889 -0.1074 -0.6187 -0.4687 33917TIP3 H158325 2.989 0.379 10.854 -0.4806 -0.7056 -0.5898 33917TIP3 H258326 3.070 0.252 10.839 0.4747 -0.1837 -0.0008 33918TIP3 OH258327 2.827 2.398 0.497 0.5425 0.0775 0.1524 33918TIP3 H158328 2.894 2.330 0.490 -0.2524 -0.5547 -2.1341 33918TIP3 H258329 2.868 2.476 0.461 0.0775 -0.3365 -1.3508 33919TIP3 OH258330 3.783 9.090 2.819 0.0245 0.1630 0.1871 33919TIP3 H158331 3.729 9.069 2.896 -0.7521 -0.6916 -0.5682 33919TIP3 H258332 3.722 9.133 2.759 0.1449 -0.8521 -0.6956 33920TIP3 OH258333 7.616 11.742 10.837 -0.0687 0.2103 0.4618 33920TIP3 H158334 7.684 11.740 10.904 -0.8596 -0.0112 1.2789 33920TIP3 H258335 7.596 11.835 10.826 -1.0446 0.1854 1.7214 33921TIP3 OH258336 7.053 0.385 5.030 0.4786 0.1263 -0.2344 33921TIP3 H158337 7.072 0.444 5.102 1.3433 -1.0205 0.5079 33921TIP3 H258338 7.127 0.396 4.970 0.4059 0.1282 -0.3243 33922TIP3 OH258339 3.977 6.916 3.572 0.1031 0.7922 -0.2283 33922TIP3 H158340 3.897 6.886 3.614 -0.8946 2.8007 -0.5571 33922TIP3 H258341 4.009 6.840 3.523 -0.8209 -0.4431 1.0260 33923TIP3 OH258342 0.318 7.848 2.458 -0.6666 0.5129 -0.4120 33923TIP3 H158343 0.308 7.879 2.548 -3.9825 -2.2111 0.3662 33923TIP3 H258344 0.277 7.916 2.405 -1.0059 0.9825 0.4304 33924TIP3 OH258345 8.480 2.234 11.370 -0.9535 -0.4183 -0.1879 33924TIP3 H158346 8.498 2.240 11.276 -0.8107 -0.7080 -0.1787 33924TIP3 H258347 8.549 2.287 11.411 2.4631 -4.5311 0.1216 33925TIP3 OH258348 4.955 6.992 1.714 0.1699 0.6546 0.6355 33925TIP3 H158349 4.950 6.901 1.685 -1.3785 0.9399 -0.0861 33925TIP3 H258350 5.041 7.022 1.684 0.7017 -0.5581 0.8883 33926TIP3 OH258351 10.662 7.651 8.532 0.0473 0.3813 0.0170 33926TIP3 H158352 10.689 7.696 8.612 -1.7597 0.4882 0.6071 33926TIP3 H258353 10.658 7.559 8.557 1.6603 0.1029 -0.6074 33927TIP3 OH258354 11.181 4.876 1.945 -0.6285 -0.1107 -0.3242 33927TIP3 H158355 11.125 4.926 2.004 -0.2214 0.4391 -0.3921 33927TIP3 H258356 11.121 4.830 1.887 -1.0209 -0.1850 0.1337 33928TIP3 OH258357 4.510 8.286 12.562 -0.2156 -0.2971 -0.4245 33928TIP3 H158358 4.437 8.277 12.624 -0.8236 -1.9079 -1.3286 33928TIP3 H258359 4.469 8.318 12.482 0.4650 1.0649 -0.2760 33929TIP3 OH258360 10.556 10.976 2.446 0.0003 -0.1377 -0.4407 33929TIP3 H158361 10.611 10.913 2.492 2.5216 0.7630 -2.0198 33929TIP3 H258362 10.551 10.944 2.356 1.4536 1.8282 -1.3240 33930TIP3 OH258363 3.466 2.101 9.733 -0.0129 0.2994 0.1626 33930TIP3 H158364 3.472 2.194 9.755 1.1933 0.6514 -1.4549 33930TIP3 H258365 3.434 2.100 9.642 -0.3271 -0.8756 0.2708 33931TIP3 OH258366 0.644 10.999 12.026 -0.4056 -0.3777 -0.4793 33931TIP3 H158367 0.711 11.066 12.013 -0.1522 -0.3752 0.7424 33931TIP3 H258368 0.670 10.954 12.107 -0.8978 -1.5607 -0.9497 33932TIP3 OH258369 1.869 4.794 12.432 -0.0079 0.8789 0.1673 33932TIP3 H158370 1.925 4.828 12.501 -0.2109 1.1068 0.2225 33932TIP3 H258371 1.807 4.737 12.478 0.0467 0.7912 0.1333 33933TIP3 OH258372 0.232 5.315 10.892 0.3235 -0.0206 -0.5014 33933TIP3 H158373 0.282 5.372 10.951 -0.2397 1.1718 -1.1253 33933TIP3 H258374 0.153 5.365 10.872 0.8919 0.0291 -2.9502 33934TIP3 OH258375 11.569 11.350 0.586 0.5936 -0.4340 -0.2314 33934TIP3 H158376 11.538 11.421 0.643 1.9820 -0.2225 0.2922 33934TIP3 H258377 11.566 11.388 0.498 1.6039 0.4058 0.0725 33935TIP3 OH258378 2.427 5.048 11.207 0.1274 0.1332 -0.1388 33935TIP3 H158379 2.475 5.132 11.206 0.2108 0.0868 -0.0761 33935TIP3 H258380 2.496 4.982 11.215 0.0139 0.1002 0.6906 33936TIP3 OH258381 6.212 9.106 10.435 0.3619 0.2889 -0.2991 33936TIP3 H158382 6.182 9.188 10.473 0.2628 0.2526 -0.2982 33936TIP3 H258383 6.163 9.098 10.353 0.2370 0.1435 -0.2125 33937TIP3 OH258384 8.528 5.229 1.597 0.0847 -0.0338 0.0087 33937TIP3 H158385 8.562 5.265 1.515 2.2676 0.0839 0.9111 33937TIP3 H258386 8.571 5.144 1.606 0.9514 0.5330 1.6673 33938TIP3 OH258387 10.142 2.588 10.182 -0.4167 0.0938 -0.0875 33938TIP3 H158388 10.209 2.620 10.242 0.8653 -1.0083 -0.8773 33938TIP3 H258389 10.151 2.493 10.185 -1.8948 -0.0801 -0.3058 33939TIP3 OH258390 11.131 6.883 9.118 0.9768 0.1691 -0.0210 33939TIP3 H158391 11.063 6.950 9.109 0.9453 -0.0464 -1.7804 33939TIP3 H258392 11.212 6.927 9.093 1.0446 -0.2678 -0.6158 33940TIP3 OH258393 7.032 1.332 2.368 -0.0551 -0.8985 0.6320 33940TIP3 H158394 7.123 1.354 2.390 -0.7672 2.0498 1.0773 33940TIP3 H258395 7.019 1.368 2.281 -1.3984 0.9076 1.5064 33941TIP3 OH258396 6.607 1.373 11.599 0.0848 -0.3296 0.4464 33941TIP3 H158397 6.561 1.290 11.593 1.6663 -1.1544 -1.6018 33941TIP3 H258398 6.700 1.349 11.602 0.6286 1.3302 -1.1972 33942TIP3 OH258399 4.763 2.074 10.514 0.1714 0.3021 -0.2731 33942TIP3 H158400 4.716 2.069 10.597 1.0547 -0.5685 0.2025 33942TIP3 H258401 4.766 1.983 10.483 -0.9020 0.7152 -1.7118 33943TIP3 OH258402 2.375 2.466 4.378 -0.6644 -0.1642 0.3120 33943TIP3 H158403 2.395 2.557 4.355 -0.1974 -0.2122 0.5134 33943TIP3 H258404 2.458 2.420 4.367 -0.8432 -0.5224 0.4435 33944TIP3 OH258405 9.367 3.703 9.268 0.0894 -0.8544 0.3449 33944TIP3 H158406 9.313 3.769 9.225 0.8465 -0.7737 -0.5186 33944TIP3 H258407 9.351 3.622 9.219 2.2568 -0.3910 -1.2795 33945TIP3 OH258408 2.070 1.615 11.021 0.0599 0.0013 -0.0713 33945TIP3 H158409 2.148 1.593 11.072 -0.2514 -0.1490 0.3515 33945TIP3 H258410 1.998 1.614 11.085 -0.1859 0.8404 -0.3140 33946TIP3 OH258411 1.433 9.083 3.693 -0.3776 -0.0074 0.0337 33946TIP3 H158412 1.460 9.056 3.605 2.4109 -1.1590 1.1324 33946TIP3 H258413 1.356 9.030 3.712 -1.6921 1.0176 -2.0320 33947TIP3 OH258414 9.383 3.692 10.188 -0.0060 0.5845 0.4535 33947TIP3 H158415 9.294 3.691 10.153 -0.8673 0.1974 2.5179 33947TIP3 H258416 9.407 3.784 10.193 0.5410 0.6431 -1.9496 33948TIP3 OH258417 6.077 1.671 2.479 0.3567 -0.5511 0.5382 33948TIP3 H158418 6.147 1.611 2.504 1.1320 -0.1618 -0.6182 33948TIP3 H258419 6.078 1.739 2.547 0.5555 -0.9774 0.9679 33949TIP3 OH258420 6.393 4.904 13.000 -0.2876 0.5939 -0.3763 33949TIP3 H158421 6.332 4.847 13.047 0.6521 -0.2887 -0.2037 33949TIP3 H258422 6.399 4.865 12.913 -1.0174 1.4792 -0.8418 33950TIP3 OH258423 6.644 7.542 4.015 -0.4118 -0.1029 0.2850 33950TIP3 H158424 6.582 7.591 3.961 -0.1152 0.3774 0.3678 33950TIP3 H258425 6.633 7.451 3.988 -1.1034 -0.0125 0.2583 33951TIP3 OH258426 7.326 6.485 3.022 -0.1694 -0.1360 0.0156 33951TIP3 H158427 7.381 6.525 2.954 0.4229 0.3895 0.7810 33951TIP3 H258428 7.261 6.552 3.042 -0.2200 -0.2137 0.1085 33952TIP3 OH258429 7.272 0.592 3.539 0.3028 -0.2066 -0.0630 33952TIP3 H158430 7.220 0.668 3.565 0.4406 0.0871 -0.6248 33952TIP3 H258431 7.274 0.536 3.617 1.5721 1.1315 0.9348 33953TIP3 OH258432 1.851 2.643 2.000 0.0756 0.2878 -0.1691 33953TIP3 H158433 1.802 2.644 2.083 2.8334 0.2923 1.6028 33953TIP3 H258434 1.801 2.700 1.942 -1.3550 1.2786 1.8994 33954TIP3 OH258435 8.745 10.881 3.104 -0.0629 0.1559 -0.2452 33954TIP3 H158436 8.711 10.800 3.142 -0.9402 -0.3413 -1.9523 33954TIP3 H258437 8.692 10.893 3.025 1.5750 1.1768 -1.2238 33955TIP3 OH258438 1.668 7.130 4.630 0.1839 0.4049 0.1378 33955TIP3 H158439 1.583 7.118 4.589 0.4575 0.4072 -0.4404 33955TIP3 H258440 1.722 7.059 4.596 0.2210 -0.0113 1.0359 33956TIP3 OH258441 0.429 3.467 11.289 0.2423 -0.4796 -1.1166 33956TIP3 H158442 0.351 3.413 11.293 0.2401 -0.3951 0.5272 33956TIP3 H258443 0.415 3.524 11.213 -2.4803 1.2862 0.5659 33957TIP3 OH258444 0.979 2.421 8.509 -0.9723 0.6405 0.1763 33957TIP3 H158445 0.934 2.358 8.452 -2.2967 1.1650 0.6059 33957TIP3 H258446 1.006 2.492 8.450 -1.9490 0.9737 0.1139 33958TIP3 OH258447 3.718 11.263 10.446 -0.5082 -0.2467 -0.2030 33958TIP3 H158448 3.758 11.341 10.484 -0.9482 -0.7623 1.4123 33958TIP3 H258449 3.647 11.296 10.392 0.6446 0.5554 -1.3007 33959TIP3 OH258450 0.123 6.076 3.984 0.2087 -0.2504 -0.0132 33959TIP3 H158451 0.201 6.062 3.931 1.0323 0.8365 0.8679 33959TIP3 H258452 0.156 6.106 4.069 -1.1271 -0.6747 0.6881 33960TIP3 OH258453 4.833 7.875 0.772 0.1643 -0.4571 -0.2485 33960TIP3 H158454 4.901 7.808 0.779 -0.1083 -0.6465 0.6292 33960TIP3 H258455 4.854 7.938 0.840 -0.2610 -0.2602 -0.2969 33961TIP3 OH258456 2.296 10.659 12.388 0.2839 -0.5463 -0.3093 33961TIP3 H158457 2.351 10.725 12.346 -0.3301 -0.4658 -1.0041 33961TIP3 H258458 2.312 10.579 12.338 1.6430 -1.1612 1.0221 33962TIP3 OH258459 2.198 5.212 0.128 0.4753 -0.2262 0.1705 33962TIP3 H158460 2.222 5.178 0.042 -1.4441 1.5325 -1.1630 33962TIP3 H258461 2.199 5.135 0.185 3.4948 -1.1716 -0.9482 33963TIP3 OH258462 6.686 0.110 0.484 -0.1772 -0.9421 -0.3546 33963TIP3 H158463 6.689 0.185 0.544 -1.1255 -2.2211 1.3923 33963TIP3 H258464 6.766 0.060 0.504 -0.4267 -1.2998 -0.2363 33964TIP3 OH258465 11.124 8.259 1.780 0.2747 -0.1737 -0.0125 33964TIP3 H158466 11.029 8.263 1.791 0.4528 -0.9042 2.7403 33964TIP3 H258467 11.153 8.350 1.784 -0.1811 -0.0549 1.6008 33965TIP3 OH258468 7.949 9.005 11.952 -0.4134 0.8110 0.5406 33965TIP3 H158469 8.007 8.968 12.019 -0.1065 -0.4272 -0.3600 33965TIP3 H258470 7.924 8.930 11.898 -3.1477 1.2594 1.0700 33966TIP3 OH258471 3.807 7.317 9.895 -0.1823 -0.5575 0.8184 33966TIP3 H158472 3.738 7.353 9.951 -0.2270 0.1051 0.3535 33966TIP3 H258473 3.778 7.337 9.806 0.2118 -1.0115 0.5850 33967TIP3 OH258474 1.682 5.551 12.720 -0.0829 0.0873 -0.4083 33967TIP3 H158475 1.648 5.553 12.630 -0.2597 -0.6645 -0.3660 33967TIP3 H258476 1.637 5.477 12.761 -2.6514 2.4148 1.3815 33968TIP3 OH258477 10.283 10.854 8.768 -0.8151 0.2219 -0.5956 33968TIP3 H158478 10.293 10.759 8.764 -2.5111 -0.1761 2.2312 33968TIP3 H258479 10.254 10.878 8.680 1.0003 -1.6125 -1.8093 33969TIP3 OH258480 3.983 11.043 3.288 0.0130 -0.0995 -0.0557 33969TIP3 H158481 4.033 11.042 3.369 -0.3978 3.8786 0.4179 33969TIP3 H258482 3.897 11.079 3.313 -0.3667 0.5663 -2.1077 33970TIP3 OH258483 2.690 10.168 1.179 -0.1050 -0.9791 -0.3030 33970TIP3 H158484 2.631 10.241 1.163 -0.1262 0.0873 3.5747 33970TIP3 H258485 2.776 10.209 1.193 0.9077 -2.1982 -2.4950 33971TIP3 OH258486 1.854 11.099 1.770 -0.0671 0.2288 -0.0930 33971TIP3 H158487 1.801 11.169 1.806 -0.4032 -0.3008 0.4580 33971TIP3 H258488 1.826 11.020 1.817 -0.5551 -0.4954 -1.5209 33972TIP3 OH258489 6.969 5.851 0.870 0.3606 -0.2184 -0.0556 33972TIP3 H158490 7.012 5.891 0.795 -1.2842 2.2971 0.2352 33972TIP3 H258491 6.879 5.835 0.840 0.3300 -1.4620 0.6359 33973TIP3 OH258492 5.765 1.042 8.324 -0.0728 0.6294 0.3153 33973TIP3 H158493 5.710 1.041 8.245 -1.0101 0.0442 0.9497 33973TIP3 H258494 5.822 0.966 8.313 -0.4796 0.3099 0.3866 33974TIP3 OH258495 4.766 4.920 2.984 -0.3688 0.2789 0.2030 33974TIP3 H158496 4.783 4.836 2.941 -0.5048 2.2595 -4.2756 33974TIP3 H258497 4.843 4.934 3.039 -1.0317 -3.3084 2.3745 33975TIP3 OH258498 8.956 3.561 0.193 0.6281 -0.1154 -0.1981 33975TIP3 H158499 8.912 3.522 0.117 0.1610 -0.8736 0.4424 33975TIP3 H258500 8.961 3.654 0.174 -1.9309 0.1198 0.0141 33976TIP3 OH258501 6.874 11.115 2.783 0.8096 -0.4340 0.2209 33976TIP3 H158502 6.851 11.196 2.829 -1.0900 -0.1860 -1.0550 33976TIP3 H258503 6.951 11.139 2.731 0.0523 0.6910 -0.4269 33977TIP3 OH258504 11.403 6.282 12.271 0.3459 0.6677 -0.3657 33977TIP3 H158505 11.350 6.224 12.325 -0.9718 3.3543 1.4672 33977TIP3 H258506 11.484 6.233 12.255 -0.6877 -1.6418 0.9786 33978TIP3 OH258507 2.783 5.290 2.687 -0.2186 0.0305 -0.3318 33978TIP3 H158508 2.871 5.311 2.719 -0.2597 -0.4237 0.1060 33978TIP3 H258509 2.725 5.322 2.756 -0.4943 1.5759 -1.2484 33979TIP3 OH258510 9.345 3.537 0.812 -0.4729 0.8784 -0.1521 33979TIP3 H158511 9.427 3.582 0.791 -0.1425 -0.0862 -1.0576 33979TIP3 H258512 9.289 3.551 0.736 0.2771 -1.6303 -1.2695 33980TIP3 OH258513 2.671 5.849 3.647 0.0868 -0.1772 0.0249 33980TIP3 H158514 2.699 5.934 3.613 0.1622 1.0717 2.8592 33980TIP3 H258515 2.706 5.785 3.585 1.4397 1.7725 -1.3492 33981TIP3 OH258516 1.614 7.563 0.543 0.1914 0.2941 -0.1977 33981TIP3 H158517 1.538 7.565 0.602 1.5965 -0.0618 1.7130 33981TIP3 H258518 1.622 7.471 0.517 1.1228 -0.0589 1.2363 33982TIP3 OH258519 8.728 11.252 4.879 0.2346 0.6309 0.0927 33982TIP3 H158520 8.711 11.338 4.917 -1.1355 0.2469 0.4069 33982TIP3 H258521 8.645 11.205 4.889 1.3677 -1.2132 1.2189 33983TIP3 OH258522 10.400 6.708 10.210 0.4405 -0.1018 -0.4208 33983TIP3 H158523 10.304 6.709 10.202 0.4808 -0.6968 -1.1155 33983TIP3 H258524 10.428 6.643 10.146 1.3773 0.8048 -0.9631 33984TIP3 OH258525 1.023 5.032 4.345 0.0205 0.2549 -0.3139 33984TIP3 H158526 0.984 5.005 4.428 1.1097 -0.3289 0.0299 33984TIP3 H258527 0.959 5.008 4.278 0.4575 -2.2127 0.0724 33985TIP3 OH258528 0.727 0.758 11.602 0.3168 -0.0836 0.2564 33985TIP3 H158529 0.680 0.792 11.678 -0.0235 -0.4412 0.2091 33985TIP3 H258530 0.662 0.707 11.555 0.7339 -0.5168 0.1468 33986TIP3 OH258531 10.902 4.313 3.417 0.1697 -0.0363 0.3152 33986TIP3 H158532 10.912 4.245 3.350 -1.1629 -0.3217 0.3762 33986TIP3 H258533 10.901 4.264 3.500 -0.0640 0.1204 0.4062 33987TIP3 OH258534 1.626 0.442 5.187 -0.1256 -0.4280 0.1196 33987TIP3 H158535 1.702 0.471 5.237 -1.4150 0.3449 1.7504 33987TIP3 H258536 1.571 0.520 5.181 -0.1485 -0.5821 -2.3386 33988TIP3 OH258537 2.861 0.763 3.611 0.5580 0.2150 -0.3051 33988TIP3 H158538 2.790 0.701 3.627 0.0572 0.6821 -0.6529 33988TIP3 H258539 2.818 0.849 3.609 0.8544 0.3741 -2.0895 33989TIP3 OH258540 3.610 5.082 10.442 0.2063 -0.0169 -0.1374 33989TIP3 H158541 3.579 5.144 10.377 -1.7643 0.8848 1.5666 33989TIP3 H258542 3.534 5.065 10.498 1.8960 -0.3895 2.2088 33990TIP3 OH258543 10.391 5.734 2.299 -0.4042 0.0129 -0.0002 33990TIP3 H158544 10.440 5.809 2.333 0.3285 -1.1266 1.5367 33990TIP3 H258545 10.305 5.740 2.341 -0.3229 -0.0417 0.1745 33991TIP3 OH258546 4.566 4.408 8.561 0.0246 -0.2275 -0.1242 33991TIP3 H158547 4.652 4.435 8.591 0.9280 -1.3715 -1.5514 33991TIP3 H258548 4.534 4.481 8.508 0.0011 0.2925 0.5982 33992TIP3 OH258549 2.487 7.878 8.258 -0.3537 -0.1544 0.2832 33992TIP3 H158550 2.573 7.917 8.239 0.3843 -0.8216 2.0486 33992TIP3 H258551 2.427 7.952 8.261 -0.0090 0.2704 -1.5691 33993TIP3 OH258552 6.425 4.056 10.819 0.4932 0.0087 0.0737 33993TIP3 H158553 6.378 3.974 10.837 -0.5879 0.8595 1.3433 33993TIP3 H258554 6.433 4.059 10.724 1.6310 -2.1353 0.0312 33994TIP3 OH258555 5.568 8.500 12.994 0.0047 0.3327 0.3210 33994TIP3 H158556 5.548 8.578 12.943 1.0196 -0.3193 -1.1548 33994TIP3 H258557 5.514 8.431 12.954 1.4153 -0.3679 -0.4654 33995TIP3 OH258558 7.901 9.906 12.834 -0.0607 -0.2179 -0.1051 33995TIP3 H158559 7.915 9.812 12.847 2.2285 0.2333 1.2956 33995TIP3 H258560 7.855 9.934 12.914 0.4393 0.0633 0.0865 33996TIP3 OH258561 2.258 7.057 9.657 -0.3272 0.3074 0.1950 33996TIP3 H158562 2.257 7.148 9.687 -0.3906 0.0617 0.9641 33996TIP3 H258563 2.300 7.009 9.728 1.9440 0.0629 -1.2142 33997TIP3 OH258564 4.568 2.622 12.175 0.2138 0.0176 0.8031 33997TIP3 H158565 4.525 2.553 12.123 0.5982 1.0208 -0.9179 33997TIP3 H258566 4.659 2.595 12.179 0.3639 0.4131 0.1297 33998TIP3 OH258567 10.554 8.375 10.713 -0.4939 0.2851 -0.3094 33998TIP3 H158568 10.568 8.334 10.798 -0.8504 0.2642 -0.2613 33998TIP3 H258569 10.547 8.469 10.732 -2.2378 0.1417 -0.1026 33999TIP3 OH258570 8.775 6.323 9.872 0.3988 -0.0225 0.3244 33999TIP3 H158571 8.699 6.344 9.818 0.1736 -0.8840 0.3041 33999TIP3 H258572 8.847 6.373 9.832 0.2075 -0.5320 -0.6957 34000TIP3 OH258573 3.597 10.253 1.647 0.3791 -0.1672 0.4583 34000TIP3 H158574 3.600 10.189 1.719 1.7125 -0.1929 0.4131 34000TIP3 H258575 3.673 10.310 1.663 0.6589 -0.1282 -0.8871 34001TIP3 OH258576 5.830 5.721 9.799 -0.0427 0.1988 0.4562 34001TIP3 H158577 5.806 5.786 9.865 -2.1298 2.1702 -2.0307 34001TIP3 H258578 5.754 5.663 9.795 0.5379 -0.5724 0.5374 34002TIP3 OH258579 11.104 5.223 9.254 0.0226 0.5958 0.7129 34002TIP3 H158580 11.066 5.180 9.331 -0.9287 0.8357 0.3985 34002TIP3 H258581 11.198 5.221 9.269 -0.1789 1.2329 2.1935 34003TIP3 OH258582 7.318 1.909 2.977 0.3929 0.1723 -0.6129 34003TIP3 H158583 7.341 1.836 3.035 -1.9467 -1.1523 -1.2141 34003TIP3 H258584 7.383 1.906 2.907 0.6405 -1.0181 -0.3542 34004TIP3 OH258585 2.213 9.355 12.073 -0.4786 -0.2762 0.5988 34004TIP3 H158586 2.257 9.271 12.064 0.4083 0.1880 0.4628 34004TIP3 H258587 2.132 9.345 12.024 -0.1996 -0.9218 0.2583 34005TIP3 OH258588 0.829 1.735 3.420 -0.4064 0.0188 0.3654 34005TIP3 H158589 0.783 1.812 3.386 0.7825 0.6977 0.2385 34005TIP3 H258590 0.918 1.743 3.386 0.3080 -0.2872 2.0286 34006TIP3 OH258591 2.762 6.418 11.782 0.0605 0.1667 -0.5049 34006TIP3 H158592 2.782 6.330 11.814 -0.4042 -0.1529 -1.0621 34006TIP3 H258593 2.840 6.469 11.801 0.0922 -0.2077 0.4053 34007TIP3 OH258594 1.062 5.191 9.281 -0.0792 0.3494 -0.5613 34007TIP3 H158595 1.141 5.229 9.243 0.7891 -1.5859 -0.8409 34007TIP3 H258596 1.038 5.250 9.352 2.3214 0.3948 0.3070 34008TIP3 OH258597 7.461 5.079 2.737 0.2913 0.0220 -0.2716 34008TIP3 H158598 7.507 5.120 2.810 -0.5868 0.9426 -0.2157 34008TIP3 H258599 7.508 4.996 2.723 0.3297 -0.3098 1.5087 34009TIP3 OH258600 8.341 7.631 2.004 -0.5279 0.0175 -0.0758 34009TIP3 H158601 8.344 7.640 1.908 0.6243 -1.8730 -0.2720 34009TIP3 H258602 8.261 7.581 2.021 0.3244 -1.4827 -0.2859 34010TIP3 OH258603 10.048 10.903 4.319 0.0197 -0.0109 -0.3853 34010TIP3 H158604 10.034 10.851 4.240 -0.7842 -0.7884 0.2474 34010TIP3 H258605 10.143 10.910 4.327 0.1122 -0.0922 -1.3012 34011TIP3 OH258606 2.642 4.490 10.066 1.1030 0.0671 -0.1897 34011TIP3 H158607 2.654 4.516 9.975 2.5184 0.6398 0.1348 34011TIP3 H258608 2.549 4.467 10.072 0.6680 1.3446 -1.4352 34012TIP3 OH258609 1.794 5.866 3.291 0.1114 0.1732 0.0867 34012TIP3 H158610 1.838 5.781 3.289 -1.4781 -0.7367 1.4739 34012TIP3 H258611 1.703 5.845 3.313 -0.8840 2.0479 -1.9168 34013TIP3 OH258612 5.292 11.670 3.501 -0.1117 0.3387 -0.2917 34013TIP3 H158613 5.351 11.745 3.491 -0.6614 0.7885 -0.2402 34013TIP3 H258614 5.345 11.594 3.477 0.4198 0.7561 -0.4613 34014TIP3 OH258615 7.740 0.865 11.337 -0.2849 -0.0698 0.0690 34014TIP3 H158616 7.668 0.811 11.369 -1.1879 0.1890 -1.4462 34014TIP3 H258617 7.815 0.805 11.333 -1.1581 -1.1299 -1.1358 34015TIP3 OH258618 3.850 9.387 1.463 -0.0526 0.0440 -0.5117 34015TIP3 H158619 3.808 9.303 1.449 -0.4134 -0.3174 2.1577 34015TIP3 H258620 3.781 9.444 1.497 0.6380 0.7855 -0.2935 34016TIP3 OH258621 7.458 8.652 12.804 -0.1938 0.3838 -0.3760 34016TIP3 H158622 7.391 8.596 12.766 1.1944 -1.7375 0.0998 34016TIP3 H258623 7.414 8.697 12.876 -1.5028 0.3516 -1.1284 34017TIP3 OH258624 11.054 5.660 0.693 -0.6475 0.5568 0.3481 34017TIP3 H158625 11.052 5.565 0.700 0.7842 0.4498 -0.3401 34017TIP3 H258626 10.990 5.681 0.625 -1.0620 0.1149 0.5894 34018TIP3 OH258627 4.801 9.772 12.399 -0.2464 0.1674 0.1557 34018TIP3 H158628 4.739 9.731 12.459 1.7034 -3.0654 0.1718 34018TIP3 H258629 4.799 9.717 12.321 2.5957 -0.1321 0.2082 34019TIP3 OH258630 2.442 7.017 2.840 0.2072 -0.1862 0.2557 34019TIP3 H158631 2.387 6.958 2.892 -0.8904 0.4683 -0.1247 34019TIP3 H258632 2.514 6.962 2.809 1.3964 -0.4372 3.1064 34020TIP3 OH258633 8.423 6.569 3.082 0.6526 -0.1832 -0.4821 34020TIP3 H158634 8.357 6.529 3.026 0.4333 0.3879 -0.6389 34020TIP3 H258635 8.492 6.503 3.089 0.6291 -0.3109 -1.3280 34021TIP3 OH258636 8.107 3.079 11.496 0.2915 -0.3339 -0.1911 34021TIP3 H158637 8.098 3.068 11.402 -0.3658 0.9976 -0.3073 34021TIP3 H258638 8.019 3.070 11.531 0.1522 1.3653 0.0079 34022TIP3 OH258639 6.816 4.144 12.566 0.3550 0.3142 -0.0630 34022TIP3 H158640 6.878 4.098 12.623 1.0605 1.9313 0.5524 34022TIP3 H258641 6.868 4.167 12.488 0.0794 0.2638 -0.2615 34023TIP3 OH258642 7.710 9.279 8.596 -0.2849 -0.4149 -0.1732 34023TIP3 H158643 7.790 9.329 8.585 -0.2662 -0.4531 -0.2133 34023TIP3 H258644 7.640 9.342 8.579 -0.3642 0.3532 2.4788 34024TIP3 OH258645 8.256 6.231 11.263 0.6582 -0.7443 0.1124 34024TIP3 H158646 8.255 6.217 11.357 1.9390 -3.5545 -0.2112 34024TIP3 H258647 8.279 6.324 11.253 1.9413 -0.7245 2.5424 34025TIP3 OH258648 4.608 1.677 2.298 -0.0321 -0.1724 0.2436 34025TIP3 H158649 4.660 1.754 2.321 -0.1528 0.3384 -1.0979 34025TIP3 H258650 4.555 1.660 2.376 -0.1171 1.2067 0.5154 34026TIP3 OH258651 0.041 1.695 12.020 -0.0968 -0.2835 -0.3720 34026TIP3 H158652 -0.014 1.658 12.089 0.4488 1.4037 1.0464 34026TIP3 H258653 0.128 1.657 12.037 -0.5191 -2.0921 -1.9402 34027TIP3 OH258654 3.628 2.748 9.354 0.2217 -0.0403 0.1267 34027TIP3 H158655 3.611 2.821 9.294 -0.1305 0.4955 0.8684 34027TIP3 H258656 3.709 2.709 9.322 -1.0546 -1.1386 -2.0329 34028TIP3 OH258657 8.495 10.612 4.646 0.1377 0.7213 -0.3314 34028TIP3 H158658 8.564 10.622 4.711 0.3381 1.5009 -0.6572 34028TIP3 H258659 8.470 10.519 4.652 0.2798 0.7397 0.7164 34029TIP3 OH258660 5.095 0.591 11.149 0.0288 0.1601 0.6867 34029TIP3 H158661 5.152 0.514 11.144 1.0680 0.9534 -0.3726 34029TIP3 H258662 5.124 0.638 11.228 1.5230 1.0196 -0.3170 34030TIP3 OH258663 3.282 11.351 1.325 0.8656 0.1009 0.2296 34030TIP3 H158664 3.355 11.413 1.331 0.2779 0.7338 1.1415 34030TIP3 H258665 3.207 11.399 1.360 0.2126 -0.8546 0.1880 34031TIP3 OH258666 0.457 2.283 9.854 0.2171 0.0792 0.2670 34031TIP3 H158667 0.384 2.247 9.903 -1.6512 3.6354 0.4176 34031TIP3 H258668 0.428 2.282 9.762 -0.6138 2.4411 0.4307 34032TIP3 OH258669 5.594 9.323 3.200 -0.2621 -0.4021 -0.1708 34032TIP3 H158670 5.529 9.290 3.263 2.1013 -1.4319 1.8946 34032TIP3 H258671 5.654 9.374 3.253 0.5547 0.6476 -2.0497 34033TIP3 OH258672 8.694 2.660 1.432 0.1559 -0.1574 -0.1977 34033TIP3 H158673 8.619 2.718 1.444 1.3381 1.5205 -0.5768 34033TIP3 H258674 8.677 2.616 1.348 -0.7838 -0.4448 0.1278 34034TIP3 OH258675 7.259 7.037 3.873 -0.3534 -0.5711 0.4603 34034TIP3 H158676 7.266 7.039 3.969 0.7860 1.0646 0.3928 34034TIP3 H258677 7.255 7.130 3.848 2.1005 -0.8266 -1.2172 34035TIP3 OH258678 3.988 7.614 2.495 -0.6628 0.2336 -0.1065 34035TIP3 H158679 3.923 7.571 2.550 -0.2575 -1.4992 -0.9206 34035TIP3 H258680 3.940 7.636 2.415 -1.1882 2.5263 0.7559 34036TIP3 OH258681 6.241 11.813 11.801 -0.0440 0.3013 0.1522 34036TIP3 H158682 6.304 11.838 11.870 -1.3081 1.1116 1.0584 34036TIP3 H258683 6.176 11.760 11.847 1.2333 -2.6764 -1.2564 34037TIP3 OH258684 2.499 10.521 2.595 -0.5177 -0.4893 -0.0790 34037TIP3 H158685 2.558 10.591 2.564 -1.4440 -0.2611 -1.4261 34037TIP3 H258686 2.493 10.535 2.689 0.9848 -0.0666 -0.0113 34038TIP3 OH258687 2.348 2.037 0.181 0.0869 -0.3553 -0.2685 34038TIP3 H158688 2.398 1.979 0.124 -1.0123 -1.0655 -0.5390 34038TIP3 H258689 2.367 2.125 0.149 1.0962 -0.6204 -0.4063 34039TIP3 OH258690 4.725 1.048 8.524 -0.0198 0.0914 -0.0534 34039TIP3 H158691 4.656 0.990 8.491 -1.0944 1.2006 0.1994 34039TIP3 H258692 4.799 0.989 8.541 -0.5482 -0.9816 -1.2700 34040TIP3 OH258693 10.734 5.628 10.797 0.3180 0.5533 -0.5157 34040TIP3 H158694 10.770 5.717 10.793 0.4891 0.6120 1.3710 34040TIP3 H258695 10.640 5.641 10.814 0.5346 0.3927 0.8834 34041TIP3 OH258696 10.922 5.408 2.774 -0.2174 -0.1041 0.3084 34041TIP3 H158697 10.884 5.380 2.691 -2.1518 -1.2507 1.5248 34041TIP3 H258698 10.927 5.503 2.766 -0.6465 -0.1640 -0.9993 34042TIP3 OH258699 10.472 2.680 2.932 0.2325 -0.3663 -0.3356 34042TIP3 H158700 10.532 2.608 2.954 1.4741 0.8586 0.4274 34042TIP3 H258701 10.491 2.699 2.840 1.2366 0.2035 -0.0194 34043TIP3 OH258702 5.132 0.306 2.575 0.2510 -0.1536 0.1687 34043TIP3 H158703 5.157 0.296 2.667 2.4654 -2.0516 -0.5519 34043TIP3 H258704 5.050 0.258 2.567 0.2464 -0.3109 1.0489 34044TIP3 OH258705 7.230 9.191 9.366 -0.4968 -0.2950 0.2014 34044TIP3 H158706 7.246 9.110 9.318 -2.2797 -1.4857 1.4887 34044TIP3 H258707 7.257 9.172 9.455 -0.9340 0.5154 0.5194 34045TIP3 OH258708 1.802 7.767 0.603 -0.5959 0.7599 0.0902 34045TIP3 H158709 1.845 7.775 0.688 -0.7455 1.3277 0.1180 34045TIP3 H258710 1.752 7.685 0.608 1.4189 -0.5738 -0.3727 34046TIP3 OH258711 4.377 5.529 2.709 0.5526 -0.0959 0.1321 34046TIP3 H158712 4.443 5.466 2.737 2.3469 1.4801 -0.3665 34046TIP3 H258713 4.294 5.484 2.724 1.7064 -2.2254 0.6233 34047TIP3 OH258714 7.282 5.924 1.537 -0.3268 0.0338 -0.3341 34047TIP3 H158715 7.211 5.916 1.601 -1.3924 -2.5927 -1.6596 34047TIP3 H258716 7.357 5.881 1.579 -0.3468 0.3335 0.0113 34048TIP3 OH258717 5.459 6.548 11.141 0.0256 0.1232 0.1512 34048TIP3 H158718 5.390 6.492 11.176 1.1962 -1.4071 0.1608 34048TIP3 H258719 5.465 6.525 11.049 -0.8473 1.7697 -0.3537 34049TIP3 OH258720 0.984 11.679 1.902 0.1676 -0.3778 -0.3565 34049TIP3 H158721 1.074 11.710 1.908 0.3604 -0.9777 -0.1307 34049TIP3 H258722 0.961 11.653 1.991 -0.7531 1.1858 -0.0958 34050TIP3 OH258723 5.907 3.996 10.377 -0.2901 -0.1457 0.3072 34050TIP3 H158724 5.871 4.067 10.324 -1.1173 -0.5316 0.3451 34050TIP3 H258725 5.964 3.948 10.318 -0.2605 0.1418 0.0992 34051TIP3 OH258726 5.671 2.639 4.021 -0.9831 0.4427 -0.0298 34051TIP3 H158727 5.708 2.551 4.010 -1.6529 0.3486 -1.7690 34051TIP3 H258728 5.691 2.684 3.939 -0.4861 1.9997 0.9058 34052TIP3 OH258729 1.266 7.578 1.631 -0.2779 0.2949 -0.2825 34052TIP3 H158730 1.266 7.579 1.535 -0.7933 -0.4322 -0.3016 34052TIP3 H258731 1.300 7.664 1.656 -3.1157 1.7864 -1.1197 34053TIP3 OH258732 11.261 2.444 11.176 0.0854 0.3779 -0.7610 34053TIP3 H158733 11.223 2.378 11.118 0.1986 0.1203 -0.5382 34053TIP3 H258734 11.348 2.411 11.198 -0.0011 0.4209 -0.3449 34054TIP3 OH258735 10.052 4.874 9.378 -0.5673 -0.7084 -0.6926 34054TIP3 H158736 10.039 4.967 9.398 -0.1590 -0.5600 -1.1238 34054TIP3 H258737 10.146 4.861 9.388 -0.8878 -1.6757 1.9557 34055TIP3 OH258738 1.303 10.199 4.688 -0.3044 -0.1931 -0.0826 34055TIP3 H158739 1.385 10.155 4.665 -0.9554 -1.5174 0.0876 34055TIP3 H258740 1.327 10.258 4.760 -0.0426 -2.8290 2.1597 34056TIP3 OH258741 6.931 1.476 12.413 0.4152 -0.4111 -0.1785 34056TIP3 H158742 6.952 1.490 12.321 -2.7998 0.0891 -0.9348 34056TIP3 H258743 6.980 1.544 12.460 0.0204 1.0454 -1.7990 34057TIP3 OH258744 0.245 7.192 4.194 0.4676 -0.0372 0.0906 34057TIP3 H158745 0.190 7.173 4.118 1.4351 0.1332 -0.6700 34057TIP3 H258746 0.209 7.273 4.230 -0.3452 -0.4173 0.1718 34058TIP3 OH258747 10.584 4.117 12.473 0.1149 0.1928 -0.4411 34058TIP3 H158748 10.503 4.120 12.422 0.0784 1.1050 -0.3406 34058TIP3 H258749 10.576 4.038 12.527 -0.1784 -0.3691 -1.2892 34059TIP3 OH258750 10.452 9.923 1.239 0.2651 0.4003 -0.7050 34059TIP3 H158751 10.381 9.957 1.184 0.8694 1.2703 -0.9675 34059TIP3 H258752 10.408 9.878 1.311 -0.5452 -0.1813 -1.5439 34060TIP3 OH258753 4.953 10.090 10.163 -0.5627 -0.1413 -0.3801 34060TIP3 H158754 5.005 10.110 10.241 -0.6150 2.6838 -0.9507 34060TIP3 H258755 4.868 10.063 10.197 -0.4896 0.7599 0.5656 34061TIP3 OH258756 4.015 8.054 0.932 0.0012 -0.4477 0.1575 34061TIP3 H158757 4.022 8.091 0.844 0.8432 -0.5898 0.1561 34061TIP3 H258758 3.954 7.981 0.922 -1.1975 0.5557 0.0433 34062TIP3 OH258759 5.006 0.193 10.126 -0.0351 0.4510 0.1468 34062TIP3 H158760 4.995 0.219 10.218 -1.3189 1.8692 -0.3766 34062TIP3 H258761 5.090 0.147 10.125 1.5641 3.0534 1.5181 34063TIP3 OH258762 3.944 7.711 11.126 -0.6561 -0.2402 -0.4840 34063TIP3 H158763 3.924 7.752 11.210 -1.5297 0.9143 -1.2299 34063TIP3 H258764 3.877 7.643 11.116 0.2114 -1.2409 0.3099 34064TIP3 OH258765 4.849 7.537 3.550 -0.1108 -0.2524 -0.6958 34064TIP3 H158766 4.887 7.462 3.505 0.0335 -2.0517 2.1773 34064TIP3 H258767 4.858 7.517 3.643 -2.3970 2.1673 0.1918 34065TIP3 OH258768 11.293 10.830 12.882 -0.2224 -0.4367 0.0249 34065TIP3 H158769 11.285 10.812 12.789 -3.5435 0.9807 -0.1030 34065TIP3 H258770 11.307 10.924 12.887 -0.7005 -0.4051 0.9501 34066TIP3 OH258771 9.646 6.376 11.223 -0.4120 -0.1493 -0.2975 34066TIP3 H158772 9.647 6.396 11.129 -2.0196 2.0649 0.0888 34066TIP3 H258773 9.734 6.399 11.253 -0.8378 2.2899 -0.7367 34067TIP3 OH258774 11.608 9.549 12.833 -0.4137 0.2933 0.1580 34067TIP3 H158775 11.582 9.626 12.884 -3.4569 -1.2873 1.2306 34067TIP3 H258776 11.686 9.516 12.878 -1.1180 0.7993 1.8258 34068TIP3 OH258777 4.215 8.885 4.288 0.2846 -0.9761 0.1454 34068TIP3 H158778 4.201 8.923 4.374 1.7384 -1.1278 0.4842 34068TIP3 H258779 4.127 8.868 4.254 -0.3394 -2.7194 2.3845 34069TIP3 OH258780 7.383 10.253 2.317 -0.1734 -0.1356 -0.1163 34069TIP3 H158781 7.390 10.230 2.224 3.6208 2.0650 -0.5858 34069TIP3 H258782 7.419 10.177 2.363 0.0295 -0.3481 -0.6209 34070TIP3 OH258783 8.193 6.606 12.020 -0.1167 -0.0411 0.2489 34070TIP3 H158784 8.169 6.617 12.112 1.1208 1.1128 0.4624 34070TIP3 H258785 8.205 6.695 11.988 1.4131 -0.4777 -0.4768 34071TIP3 OH258786 0.363 0.647 10.877 0.4790 0.3930 -0.4966 34071TIP3 H158787 0.314 0.722 10.842 -0.8571 -0.1748 0.1229 34071TIP3 H258788 0.301 0.602 10.934 1.5160 -0.7498 -0.2436 34072TIP3 OH258789 7.748 1.788 0.024 -0.0943 -0.1875 0.4464 34072TIP3 H158790 7.765 1.801 -0.069 1.8127 1.3888 0.9391 34072TIP3 H258791 7.713 1.872 0.054 -0.5843 -0.6407 1.1758 34073TIP3 OH258792 6.051 9.065 9.019 -0.6434 -0.0105 0.0366 34073TIP3 H158793 5.999 9.043 8.941 -0.3191 0.5296 -0.3404 34073TIP3 H258794 6.045 9.160 9.025 1.5262 0.2487 -0.9082 34074TIP3 OH258795 8.887 8.799 12.134 0.3687 0.1245 0.2610 34074TIP3 H158796 8.863 8.887 12.104 -1.2854 0.2649 1.8045 34074TIP3 H258797 8.946 8.814 12.208 0.9424 -0.0921 -0.1535 34075TIP3 OH258798 8.150 1.566 4.770 0.2193 0.3251 -0.1193 34075TIP3 H158799 8.151 1.534 4.680 0.1339 -0.7642 0.2494 34075TIP3 H258800 8.170 1.489 4.823 -3.4626 -0.0232 1.0577 34076TIP3 OH258801 4.004 7.169 12.582 -0.0897 -0.0424 0.0875 34076TIP3 H158802 4.001 7.134 12.493 2.1613 0.2333 -0.1449 34076TIP3 H258803 3.918 7.148 12.619 -0.1917 -2.3573 -1.3140 34077TIP3 OH258804 6.017 0.867 1.113 -0.0312 0.5564 -0.2331 34077TIP3 H158805 5.978 0.786 1.079 -0.4612 -0.2502 2.0119 34077TIP3 H258806 5.990 0.870 1.205 2.6162 1.5941 0.6139 34078TIP3 OH258807 5.412 9.780 2.811 0.4896 0.0950 0.1543 34078TIP3 H158808 5.324 9.786 2.773 0.1049 -0.2275 0.9799 34078TIP3 H258809 5.463 9.734 2.744 -0.1936 -0.5356 0.0545 34079TIP3 OH258810 4.327 7.710 2.728 -0.5990 0.1511 -0.1314 34079TIP3 H158811 4.322 7.707 2.633 1.5024 1.0644 -0.3184 34079TIP3 H258812 4.246 7.668 2.758 -1.0723 -0.5732 -2.2954 34080TIP3 OH258813 10.272 10.337 3.580 -0.1447 -0.0524 0.1004 34080TIP3 H158814 10.216 10.276 3.533 0.4018 -0.9485 0.5923 34080TIP3 H258815 10.239 10.424 3.557 -1.5773 -0.5593 0.1993 34081TIP3 OH258816 4.391 2.718 0.290 0.0583 0.6276 0.4622 34081TIP3 H158817 4.304 2.722 0.251 0.2547 0.5894 0.0066 34081TIP3 H258818 4.406 2.806 0.325 -0.4713 0.4123 1.2342 34082TIP3 OH258819 3.347 6.699 10.248 0.3556 0.0045 -0.1318 34082TIP3 H158820 3.260 6.705 10.209 0.5305 -1.6056 -0.8329 34082TIP3 H258821 3.336 6.733 10.337 -1.3864 -1.6409 0.3543 34083TIP3 OH258822 10.884 8.264 3.269 0.1204 -0.3425 -0.7524 34083TIP3 H158823 10.886 8.358 3.289 1.2053 -0.1174 -1.7835 34083TIP3 H258824 10.963 8.230 3.311 0.1151 -0.6540 -0.9968 34084TIP3 OH258825 2.078 4.377 4.929 -0.2706 -0.2070 0.5355 34084TIP3 H158826 1.986 4.392 4.909 -0.2140 0.6839 0.8787 34084TIP3 H258827 2.077 4.320 5.006 -0.5329 -0.3373 0.4365 34085TIP3 OH258828 11.678 5.573 0.183 0.4074 -0.2755 -0.0018 34085TIP3 H158829 11.591 5.568 0.144 1.4669 -0.8080 -2.5608 34085TIP3 H258830 11.678 5.655 0.233 -1.3383 0.0696 -0.5030 34086TIP3 OH258831 6.804 10.202 12.427 0.0388 0.2095 -0.8282 34086TIP3 H158832 6.754 10.142 12.372 0.6346 -0.4558 -0.6705 34086TIP3 H258833 6.880 10.150 12.455 0.2684 0.8609 -0.2172 34087TIP3 OH258834 8.273 6.439 2.908 -0.7555 0.0272 -0.5204 34087TIP3 H158835 8.189 6.401 2.883 -1.4276 0.8613 0.4073 34087TIP3 H258836 8.332 6.364 2.914 -0.7317 -0.3391 -3.6873 34088TIP3 OH258837 5.201 7.213 2.700 -0.0136 0.1090 -0.3508 34088TIP3 H158838 5.217 7.307 2.698 0.0210 0.0960 -1.4604 34088TIP3 H258839 5.229 7.182 2.614 -1.3444 -0.6848 -0.5365 34089TIP3 OH258840 6.701 4.711 0.033 -0.0791 -0.7815 0.6937 34089TIP3 H158841 6.759 4.635 0.034 -1.1250 -1.6098 -0.0280 34089TIP3 H258842 6.635 4.691 -0.033 -1.2028 0.1372 1.4893 34090TIP3 OH258843 1.779 0.210 4.262 -0.0477 -0.1136 0.3829 34090TIP3 H158844 1.742 0.122 4.266 -1.5280 0.1685 -3.2742 34090TIP3 H258845 1.866 0.198 4.223 -0.2682 0.0405 -0.1594 34091TIP3 OH258846 10.698 1.557 0.187 0.5029 -0.7847 0.9191 34091TIP3 H158847 10.644 1.482 0.210 -0.5778 0.0910 1.3760 34091TIP3 H258848 10.664 1.586 0.102 2.0935 -1.8495 -0.1231 34092TIP3 OH258849 10.587 5.821 1.559 0.0477 -0.0515 -0.0062 34092TIP3 H158850 10.573 5.815 1.654 2.7947 -0.6578 0.4528 34092TIP3 H258851 10.679 5.795 1.547 -0.2024 0.0865 -2.8415 34093TIP3 OH258852 11.296 9.104 11.688 -0.5985 -0.4861 -0.1462 34093TIP3 H158853 11.320 9.012 11.697 1.7563 0.0963 0.0110 34093TIP3 H258854 11.351 9.150 11.751 0.8697 1.3940 -2.6323 34094TIP3 OH258855 2.800 2.643 0.755 -0.2585 -0.4006 0.9975 34094TIP3 H158856 2.756 2.719 0.717 2.3309 0.1157 -1.3778 34094TIP3 H258857 2.860 2.680 0.820 2.0828 -0.0523 -1.1873 34095TIP3 OH258858 2.565 0.272 12.978 -0.1535 0.1248 -0.1244 34095TIP3 H158859 2.506 0.268 13.053 -1.2877 0.4420 -0.9704 34095TIP3 H258860 2.653 0.266 13.016 -0.7256 -1.5440 1.0900 34096TIP3 OH258861 3.858 10.596 2.013 -0.5647 -0.1353 0.4344 34096TIP3 H158862 3.938 10.549 2.039 -0.7754 0.0571 1.4520 34096TIP3 H258863 3.845 10.661 2.081 -1.2522 0.2533 -0.0597 34097TIP3 OH258864 1.666 6.372 1.383 0.1385 -0.1128 -0.3701 34097TIP3 H158865 1.699 6.377 1.294 -0.1011 0.8385 -0.4183 34097TIP3 H258866 1.611 6.294 1.384 0.2774 -0.2227 -1.0061 34098TIP3 OH258867 0.469 9.798 1.030 -0.1005 0.0321 -0.3503 34098TIP3 H158868 0.515 9.797 0.946 -0.3084 -0.1108 -0.4609 34098TIP3 H258869 0.514 9.732 1.083 -0.2700 -0.2108 -0.5080 34099TIP3 OH258870 8.393 0.590 12.430 0.4613 0.3249 -0.3106 34099TIP3 H158871 8.339 0.519 12.466 -0.5155 1.2628 0.1267 34099TIP3 H258872 8.461 0.604 12.496 0.3195 0.1709 -0.1305 34100TIP3 OH258873 0.838 11.324 1.264 -0.6235 -0.2113 -0.9051 34100TIP3 H158874 0.843 11.350 1.172 -0.8978 -1.7530 -1.3868 34100TIP3 H258875 0.759 11.367 1.296 -1.2703 -0.6967 -1.7773 34101TIP3 OH258876 7.500 4.875 10.515 0.2847 -0.0161 0.6725 34101TIP3 H158877 7.549 4.814 10.569 1.8450 1.6369 1.2412 34101TIP3 H258878 7.440 4.919 10.575 1.8612 1.6610 1.1200 34102TIP3 OH258879 1.795 0.038 2.512 0.0063 -0.5263 -0.0268 34102TIP3 H158880 1.702 0.038 2.487 -0.1603 1.8845 0.3603 34102TIP3 H258881 1.795 0.017 2.605 0.1097 -3.1464 -0.5644 34103TIP3 OH258882 8.956 11.368 10.203 0.0244 -0.2533 -0.1702 34103TIP3 H158883 8.862 11.353 10.197 -0.1439 -0.6134 2.3483 34103TIP3 H258884 8.984 11.315 10.277 2.0765 0.4708 -0.3681 34104TIP3 OH258885 3.842 8.172 0.175 0.4336 -0.2444 -0.6347 34104TIP3 H158886 3.923 8.214 0.204 0.0699 1.0946 -1.4849 34104TIP3 H258887 3.773 8.231 0.203 -0.0385 0.2287 -2.6422 34105TIP3 OH258888 2.775 1.937 11.454 -0.1194 0.1061 0.3629 34105TIP3 H158889 2.855 1.966 11.498 -0.1380 -1.3182 1.4373 34105TIP3 H258890 2.752 2.008 11.395 0.4053 1.7577 2.0504 34106TIP3 OH258891 8.470 3.375 9.948 -0.1968 0.4974 0.6838 34106TIP3 H158892 8.431 3.462 9.937 -2.0974 -0.3204 0.4635 34106TIP3 H258893 8.402 3.315 9.918 -0.3725 -1.2462 4.0348 34107TIP3 OH258894 11.022 10.945 4.158 0.0130 -0.2938 0.3515 34107TIP3 H158895 11.081 10.994 4.101 -0.1436 1.1808 1.4027 34107TIP3 H258896 11.076 10.873 4.192 -0.0318 -1.5055 -1.9781 34108TIP3 OH258897 3.065 4.479 1.251 -0.9530 -0.0405 0.4484 34108TIP3 H158898 3.053 4.518 1.164 1.0460 2.6739 1.2550 34108TIP3 H258899 2.977 4.475 1.288 -1.7170 -0.2829 -1.3081 34109TIP3 OH258900 3.905 3.574 3.040 0.0946 -0.2392 0.0242 34109TIP3 H158901 3.830 3.633 3.033 0.6588 0.4397 -0.6313 34109TIP3 H258902 3.867 3.488 3.053 -0.7618 0.2444 0.8861 34110TIP3 OH258903 0.866 7.365 3.684 0.3718 0.3558 0.1768 34110TIP3 H158904 0.800 7.433 3.673 -0.3173 -0.2525 0.4768 34110TIP3 H258905 0.849 7.303 3.613 -0.8870 -0.9935 1.6025 34111TIP3 OH258906 10.896 9.565 4.216 0.2141 -0.6076 0.7715 34111TIP3 H158907 10.887 9.647 4.169 0.0316 0.0382 1.8963 34111TIP3 H258908 10.963 9.516 4.168 -0.0930 -0.0531 -0.2357 34112TIP3 OH258909 4.988 11.125 3.105 -0.2535 0.2291 0.6686 34112TIP3 H158910 4.903 11.169 3.115 -0.8150 -0.6533 -0.0204 34112TIP3 H258911 4.970 11.034 3.130 -0.0129 -0.4241 -1.3459 34113TIP3 OH258912 0.208 7.426 12.922 0.0448 0.0862 -0.0324 34113TIP3 H158913 0.155 7.351 12.897 -1.1719 0.6950 0.6155 34113TIP3 H258914 0.256 7.398 12.999 1.6523 -0.8701 -1.3188 34114TIP3 OH258915 6.206 6.532 3.993 0.0834 -0.0182 0.0427 34114TIP3 H158916 6.118 6.497 3.978 -0.1100 -0.1561 1.3824 34114TIP3 H258917 6.260 6.487 3.928 -0.5957 -0.9771 0.1118 34115TIP3 OH258918 1.894 0.282 0.740 0.0177 0.5713 -0.2549 34115TIP3 H158919 1.808 0.243 0.752 0.2283 0.0078 -0.5423 34115TIP3 H258920 1.905 0.340 0.815 -0.5469 0.5364 -0.1402 34116TIP3 OH258921 10.568 7.606 3.092 -0.5194 0.2883 0.1002 34116TIP3 H158922 10.561 7.620 3.186 -0.8474 -0.8972 0.2641 34116TIP3 H258923 10.650 7.558 3.081 -2.9850 -4.7334 0.4944 34117TIP3 OH258924 10.810 7.186 9.897 0.0447 -0.5067 -0.6317 34117TIP3 H158925 10.777 7.183 9.807 0.1106 -1.2386 -0.6390 34117TIP3 H258926 10.833 7.095 9.917 -0.2950 -0.4047 0.2502 34118TIP3 OH258927 5.968 4.807 3.699 0.2331 -0.5268 -0.3512 34118TIP3 H158928 6.001 4.846 3.780 -0.5365 -0.7504 0.0891 34118TIP3 H258929 5.946 4.717 3.724 -1.3225 -0.1967 -0.4357 34119TIP3 OH258930 4.668 8.801 12.220 0.0097 0.2566 0.0676 34119TIP3 H158931 4.577 8.828 12.233 -0.7750 -1.7189 -0.8745 34119TIP3 H258932 4.666 8.706 12.225 1.3980 -0.0909 -3.1877 34120TIP3 OH258933 2.768 1.012 12.855 -0.4150 -0.3591 -0.1139 34120TIP3 H158934 2.759 1.075 12.784 0.2591 -0.8367 -0.6366 34120TIP3 H258935 2.782 0.928 12.811 0.1706 -0.6352 0.5776 34121TIP3 OH258936 6.633 10.878 8.711 0.1776 0.1863 -0.1832 34121TIP3 H158937 6.633 10.838 8.625 -0.1894 -0.2507 0.0181 34121TIP3 H258938 6.621 10.972 8.694 1.5525 0.3024 -0.6840 34122TIP3 OH258939 2.974 8.902 2.134 -0.3882 -0.3834 -0.0189 34122TIP3 H158940 2.887 8.921 2.099 0.1975 -1.5379 -2.2477 34122TIP3 H258941 3.032 8.965 2.091 0.1616 -0.8741 -0.0035 34123TIP3 OH258942 9.971 8.482 10.914 0.2445 0.6272 0.4276 34123TIP3 H158943 9.946 8.527 10.995 0.5266 -0.2897 1.0470 34123TIP3 H258944 10.057 8.518 10.892 1.3214 -0.8621 1.9381 34124TIP3 OH258945 10.243 2.668 9.072 -0.3483 0.0141 0.1946 34124TIP3 H158946 10.165 2.659 9.017 -1.2286 -4.1056 1.7316 34124TIP3 H258947 10.316 2.647 9.014 -1.2680 -4.4112 0.2689 34125TIP3 OH258948 7.967 4.893 3.894 0.2971 0.0624 0.0975 34125TIP3 H158949 7.924 4.816 3.931 0.6885 -0.4596 -0.5015 34125TIP3 H258950 7.896 4.953 3.873 -0.1771 -0.8526 -1.0316 34126TIP3 OH258951 0.774 7.908 8.735 0.1853 0.1947 0.0288 34126TIP3 H158952 0.788 7.911 8.640 -2.9648 -2.7868 -0.7509 34126TIP3 H258953 0.850 7.863 8.769 0.8946 0.3790 -1.2341 34127TIP3 OH258954 3.444 0.611 11.562 -0.0519 -0.5432 -0.0195 34127TIP3 H158955 3.509 0.650 11.503 -0.9059 -0.4197 -0.9040 34127TIP3 H258956 3.495 0.555 11.621 0.8789 -0.2498 -0.5299 34128TIP3 OH258957 8.089 7.650 0.601 0.3563 -0.5117 -0.0789 34128TIP3 H158958 8.094 7.679 0.510 -1.7766 -0.7875 -0.3478 34128TIP3 H258959 8.053 7.561 0.596 -1.3467 0.0546 1.0431 34129TIP3 OH258960 3.735 0.817 2.277 -0.4184 0.1051 -0.0438 34129TIP3 H158961 3.757 0.893 2.331 -1.5975 0.3685 0.0961 34129TIP3 H258962 3.642 0.803 2.293 -0.6522 -0.1966 -1.5514 34130TIP3 OH258963 10.312 5.774 2.696 -0.5061 -0.7988 0.1937 34130TIP3 H158964 10.396 5.763 2.741 -0.9149 -0.5680 1.0398 34130TIP3 H258965 10.264 5.836 2.750 -1.0704 -0.6122 -0.5061 34131TIP3 OH258966 11.339 3.586 2.835 0.6246 0.2632 -0.0699 34131TIP3 H158967 11.351 3.589 2.740 -0.2160 -1.2262 -0.2591 34131TIP3 H258968 11.278 3.658 2.854 0.7167 0.5043 -0.6798 34132TIP3 OH258969 8.026 4.700 4.626 0.1868 0.1329 0.4428 34132TIP3 H158970 8.055 4.789 4.611 2.2004 -0.4410 0.5924 34132TIP3 H258971 7.950 4.688 4.569 0.4341 1.6486 -0.2302 34133TIP3 OH258972 1.417 6.383 3.843 0.1865 0.5789 -0.3143 34133TIP3 H158973 1.335 6.431 3.852 0.3450 0.9506 -0.8002 34133TIP3 H258974 1.473 6.418 3.912 0.7551 2.0648 -1.4630 34134TIP3 OH258975 5.566 5.899 3.223 -0.3996 0.4496 0.0290 34134TIP3 H158976 5.555 5.916 3.316 1.1177 -0.7098 0.4577 34134TIP3 H258977 5.646 5.947 3.200 -0.7029 0.6366 -0.6662 34135TIP3 OH258978 10.410 2.993 12.744 0.1457 0.0805 -0.0008 34135TIP3 H158979 10.403 2.898 12.742 -1.9134 0.1479 0.9121 34135TIP3 H258980 10.503 3.010 12.759 0.5640 -1.7787 -0.2234 34136TIP3 OH258981 1.580 6.291 1.859 -0.1420 0.3755 0.5258 34136TIP3 H158982 1.597 6.272 1.951 0.8069 -0.1476 0.2557 34136TIP3 H258983 1.504 6.237 1.837 -0.7748 0.9811 1.1514 34137TIP3 OH258984 3.919 11.261 12.386 -0.0356 0.0988 0.3397 34137TIP3 H158985 3.912 11.355 12.398 -1.2005 -0.0614 1.1567 34137TIP3 H258986 3.834 11.227 12.416 0.6094 -1.2620 0.7179 34138TIP3 OH258987 9.666 6.055 12.745 0.4825 0.2139 0.0282 34138TIP3 H158988 9.634 5.966 12.758 -3.6611 1.6859 1.5793 34138TIP3 H258989 9.638 6.078 12.657 1.1385 0.1743 -0.1973 34139TIP3 OH258990 2.376 5.186 2.887 0.6310 0.4631 -0.0277 34139TIP3 H158991 2.364 5.145 2.801 0.3012 -0.7350 0.5788 34139TIP3 H258992 2.356 5.117 2.950 2.7883 0.7467 1.0335 34140TIP3 OH258993 8.674 7.534 12.943 -0.0030 0.2970 -0.1992 34140TIP3 H158994 8.649 7.625 12.929 -0.9503 -0.1261 -1.4750 34140TIP3 H258995 8.757 7.524 12.895 -1.4313 -0.2323 -2.7102 34141TIP3 OH258996 11.712 1.463 5.189 -0.1953 -0.5842 -0.4793 34141TIP3 H158997 11.679 1.553 5.184 -0.1190 -0.2976 2.3997 34141TIP3 H258998 11.635 1.411 5.211 0.1696 -0.8703 0.1347 34142TIP3 OH258999 9.545 8.752 0.282 -0.0231 -0.2404 0.2654 34142TIP3 H159000 9.589 8.678 0.240 -1.2522 -2.2321 2.2381 34142TIP3 H259001 9.455 8.748 0.250 -0.0291 0.6202 0.1444 34143TIP3 OH259002 1.380 3.164 11.580 0.2411 -0.1602 0.3166 34143TIP3 H159003 1.425 3.220 11.517 -0.9426 -0.0466 -0.4486 34143TIP3 H259004 1.316 3.222 11.622 0.7773 -0.3180 1.3886 34144TIP3 OH259005 0.593 6.758 9.860 0.2561 0.1948 -0.0512 34144TIP3 H159006 0.602 6.664 9.879 -0.1398 0.5297 1.9778 34144TIP3 H259007 0.511 6.764 9.810 -0.4686 -0.4091 1.0231 34145TIP3 OH259008 2.311 10.989 12.474 -0.2060 0.3139 -0.1392 34145TIP3 H159009 2.280 11.079 12.469 -0.9578 0.0301 -0.9890 34145TIP3 H259010 2.376 10.989 12.544 -1.3982 1.1573 1.0042 34146TIP3 OH259011 10.354 11.287 10.052 0.5938 -0.0418 -0.5703 34146TIP3 H159012 10.344 11.373 10.092 -1.9996 -0.3037 -0.4854 34146TIP3 H259013 10.427 11.247 10.099 -0.0488 1.0180 1.4816 34147TIP3 OH259014 4.209 3.017 2.449 -0.0687 -0.2646 -0.8140 34147TIP3 H159015 4.250 2.934 2.426 -0.0954 -0.3847 -0.4335 34147TIP3 H259016 4.121 3.012 2.412 0.7801 0.6811 -3.1328 34148TIP3 OH259017 3.833 9.366 4.544 -0.1831 -0.2447 -0.2616 34148TIP3 H159018 3.902 9.326 4.491 -1.2836 -2.6918 0.0343 34148TIP3 H259019 3.779 9.412 4.480 0.1657 -0.6541 -0.8643 34149TIP3 OH259020 1.893 8.605 8.326 0.3921 0.1819 0.3640 34149TIP3 H159021 1.951 8.533 8.350 -0.6238 -0.6402 0.4197 34149TIP3 H259022 1.855 8.579 8.243 0.3474 0.8692 0.1602 34150TIP3 OH259023 4.631 3.123 2.605 0.2601 -0.3088 -0.2562 34150TIP3 H159024 4.570 3.172 2.550 0.2600 0.5553 0.4863 34150TIP3 H259025 4.581 3.046 2.633 -0.2532 0.0247 -0.2371 34151TIP3 OH259026 11.692 6.124 9.180 -0.4324 0.5887 0.1264 34151TIP3 H159027 11.647 6.058 9.233 -2.0981 0.1978 -1.6705 34151TIP3 H259028 11.782 6.092 9.174 -0.4084 0.1973 1.9431 34152TIP3 OH259029 1.755 11.477 10.502 -0.1787 0.4930 0.3079 34152TIP3 H159030 1.714 11.493 10.587 -0.9959 -0.4167 0.1020 34152TIP3 H259031 1.684 11.490 10.438 -0.1985 -1.1873 -0.0528 34153TIP3 OH259032 6.145 4.207 4.110 -0.2448 0.3907 -0.2604 34153TIP3 H159033 6.136 4.268 4.037 -0.2687 -0.3193 -0.8523 34153TIP3 H259034 6.217 4.243 4.162 -1.2413 1.7763 0.2489 34154TIP3 OH259035 2.216 0.666 2.858 -0.1012 0.6527 0.3146 34154TIP3 H159036 2.214 0.571 2.854 -1.1127 0.7056 -0.9348 34154TIP3 H259037 2.125 0.692 2.870 -0.1712 1.5213 -1.7004 34155TIP3 OH259038 10.785 2.663 13.048 0.5831 -0.2174 -0.0947 34155TIP3 H159039 10.769 2.587 12.992 -0.4101 -0.0637 -0.0465 34155TIP3 H259040 10.698 2.703 13.058 0.4892 -0.8833 2.4711 34156TIP3 OH259041 5.506 7.848 0.636 -0.0593 -0.0680 0.2220 34156TIP3 H159042 5.456 7.862 0.556 -1.3160 -1.0843 0.7880 34156TIP3 H259043 5.570 7.781 0.612 -0.9130 -0.9102 0.2335 34157TIP3 OH259044 7.168 11.050 0.325 0.3299 -0.3524 0.5205 34157TIP3 H159045 7.107 11.097 0.381 0.4184 -1.9682 2.0553 34157TIP3 H259046 7.236 11.019 0.384 -0.1455 -3.0723 -0.2048 34158TIP3 OH259047 2.355 0.091 0.224 0.3947 0.5771 0.2037 34158TIP3 H159048 2.387 0.001 0.224 0.7220 0.6322 -2.0217 34158TIP3 H259049 2.266 0.085 0.258 -1.5373 -1.4994 -4.3625 34159TIP3 OH259050 10.566 7.363 8.639 0.2104 0.4590 0.1903 34159TIP3 H159051 10.476 7.360 8.606 0.8912 -1.0801 -1.7144 34159TIP3 H259052 10.557 7.396 8.728 -2.2066 0.6473 -0.0475 34160TIP3 OH259053 2.781 8.901 8.875 -0.1265 0.2673 0.0125 34160TIP3 H159054 2.742 8.968 8.818 -0.0064 0.7229 0.4611 34160TIP3 H259055 2.862 8.876 8.831 0.7235 1.7018 0.7170 34161TIP3 OH259056 4.256 0.073 11.667 0.5287 0.1493 -0.1532 34161TIP3 H159057 4.261 -0.005 11.721 2.6807 0.2085 -0.1999 34161TIP3 H259058 4.186 0.054 11.604 0.6754 -1.5191 0.1528 34162TIP3 OH259059 0.578 3.841 9.202 -0.4840 0.0251 1.0677 34162TIP3 H159060 0.495 3.833 9.248 -1.5409 2.6877 -0.1593 34162TIP3 H259061 0.567 3.787 9.123 -1.2280 0.6671 0.7195 34163TIP3 OH259062 3.381 7.119 0.886 -0.0763 -0.2663 -0.2234 34163TIP3 H159063 3.403 7.038 0.840 -0.3137 0.1348 -1.0700 34163TIP3 H259064 3.330 7.090 0.962 0.6533 -0.9656 0.0146 34164TIP3 OH259065 8.142 6.423 3.241 -0.5523 -0.0919 0.4076 34164TIP3 H159066 8.184 6.464 3.165 0.8051 -0.1336 1.1031 34164TIP3 H259067 8.090 6.352 3.203 -0.6344 0.4607 -0.5544 34165TIP3 OH259068 7.188 7.939 11.357 -0.9256 -0.1212 -0.4830 34165TIP3 H159069 7.262 7.880 11.370 -1.8935 -1.5035 -0.9719 34165TIP3 H259070 7.222 8.009 11.301 0.6984 0.7605 1.4672 34166TIP3 OH259071 0.532 5.961 0.155 0.2218 0.1833 0.4573 34166TIP3 H159072 0.561 6.025 0.220 -0.8066 -0.3485 1.4724 34166TIP3 H259073 0.490 6.014 0.087 -0.3641 0.6422 1.1446 34167TIP3 OH259074 0.161 4.768 3.605 0.5906 0.4825 0.6699 34167TIP3 H159075 0.080 4.720 3.589 0.2718 0.6522 1.6908 34167TIP3 H259076 0.230 4.703 3.596 0.2071 -0.0467 1.4830 34168TIP3 OH259077 7.233 1.645 2.803 -0.3064 -0.2032 0.2894 34168TIP3 H159078 7.151 1.685 2.833 0.0667 1.5974 -0.9452 34168TIP3 H259079 7.251 1.688 2.719 2.3997 0.1608 0.9650 34169TIP3 OH259080 1.240 6.518 8.231 0.6002 -0.9134 0.1536 34169TIP3 H159081 1.241 6.570 8.150 -0.2171 -1.1172 -0.0012 34169TIP3 H259082 1.300 6.563 8.290 1.9901 -1.3122 -0.8995 34170TIP3 OH259083 8.342 11.297 8.997 -0.0682 0.5456 -0.2138 34170TIP3 H159084 8.358 11.209 8.964 -2.0636 -0.4849 1.3140 34170TIP3 H259085 8.247 11.309 8.988 -0.2761 1.3446 2.2890 34171TIP3 OH259086 1.232 10.627 1.974 1.0909 0.0591 0.1494 34171TIP3 H159087 1.315 10.588 1.947 1.0582 -1.8564 2.4559 34171TIP3 H259088 1.166 10.580 1.922 1.2859 -0.5112 0.4059 34172TIP3 OH259089 11.391 1.831 12.706 0.2937 -0.2278 -0.2039 34172TIP3 H159090 11.402 1.908 12.650 -0.3686 0.1631 0.1883 34172TIP3 H259091 11.297 1.812 12.702 0.3238 -0.5049 0.3704 34173TIP3 OH259092 6.627 7.858 11.465 -0.3270 -0.2024 1.1074 34173TIP3 H159093 6.545 7.863 11.513 0.0298 3.3744 1.5974 34173TIP3 H259094 6.692 7.830 11.530 -0.4235 1.3841 1.9255 34174TIP3 OH259095 4.887 6.227 8.866 0.2372 -0.2685 -0.3911 34174TIP3 H159096 4.825 6.274 8.810 0.0473 1.8494 1.4478 34174TIP3 H259097 4.834 6.161 8.910 -0.0970 -0.4068 -0.9975 34175TIP3 OH259098 6.906 9.112 1.761 -0.3222 0.8606 0.3933 34175TIP3 H159099 6.815 9.082 1.761 -0.0044 -0.3413 2.9797 34175TIP3 H259100 6.926 9.129 1.853 2.0301 1.2273 -0.1249 34176TIP3 OH259101 3.259 4.797 9.876 0.1357 -0.0191 -0.2518 34176TIP3 H159102 3.229 4.867 9.818 0.6105 -0.6847 -1.3354 34176TIP3 H259103 3.339 4.764 9.835 0.5925 -0.3874 0.8927 34177TIP3 OH259104 4.462 7.637 0.729 0.5738 0.1335 0.1191 34177TIP3 H159105 4.549 7.661 0.697 1.4407 -1.1654 1.3511 34177TIP3 H259106 4.448 7.548 0.696 0.4812 -0.3278 1.3246 34178TIP3 OH259107 6.317 6.115 12.711 0.1744 -0.3999 -0.2239 34178TIP3 H159108 6.353 6.105 12.799 0.5824 2.0507 -0.0385 34178TIP3 H259109 6.353 6.042 12.662 2.4826 -0.1062 0.8807 34179TIP3 OH259110 1.663 11.519 3.500 -0.5014 0.2199 -0.4202 34179TIP3 H159111 1.690 11.487 3.586 -0.5057 0.7607 -0.2142 34179TIP3 H259112 1.721 11.593 3.483 -3.3186 2.9738 1.0964 34180TIP3 OH259113 6.825 9.818 0.031 -0.1556 0.1379 0.0540 34180TIP3 H159114 6.748 9.835 -0.023 -0.4140 0.3055 0.4680 34180TIP3 H259115 6.823 9.723 0.046 0.1058 0.0428 -0.5060 34181TIP3 OH259116 10.379 0.156 2.002 -0.7520 -0.5177 -0.5652 34181TIP3 H159117 10.432 0.079 1.982 -0.1923 -0.3504 0.2425 34181TIP3 H259118 10.374 0.159 2.097 0.7876 1.4220 -0.4579 34182TIP3 OH259119 8.474 3.246 13.169 -0.1772 0.1965 -0.3180 34182TIP3 H159120 8.391 3.234 13.123 0.0817 -0.5236 -0.6007 34182TIP3 H259121 8.539 3.204 13.113 0.3855 0.7813 -0.1087 34183TIP3 OH259122 11.448 1.654 12.155 0.5048 -0.0328 -0.7253 34183TIP3 H159123 11.372 1.685 12.204 -0.1147 0.5971 -2.0420 34183TIP3 H259124 11.499 1.605 12.219 0.7886 2.4479 1.0857 34184TIP3 OH259125 9.179 10.083 8.346 -0.2043 0.0676 -0.4174 34184TIP3 H159126 9.085 10.104 8.340 0.3143 2.7528 -0.4825 34184TIP3 H259127 9.220 10.166 8.373 1.9561 -1.5288 1.5707 34185TIP3 OH259128 3.614 7.823 2.958 0.0348 0.8345 -0.4860 34185TIP3 H159129 3.570 7.798 2.877 -1.8833 -0.5074 0.9016 34185TIP3 H259130 3.598 7.917 2.965 0.2153 0.9700 -1.6253 34186TIP3 OH259131 11.622 3.303 2.129 0.1403 0.4589 -0.1391 34186TIP3 H159132 11.667 3.238 2.075 0.4090 1.6472 -1.3772 34186TIP3 H259133 11.687 3.370 2.145 -0.6212 1.2520 -0.3006 34187TIP3 OH259134 5.601 10.458 9.533 -0.0185 0.1391 -0.0505 34187TIP3 H159135 5.619 10.552 9.539 0.6000 -0.0529 1.4659 34187TIP3 H259136 5.668 10.425 9.473 -1.5864 0.9483 -2.4084 34188TIP3 OH259137 7.884 1.874 12.553 -0.4540 -0.1406 0.1105 34188TIP3 H159138 7.792 1.880 12.578 -0.7145 -1.3903 -0.4727 34188TIP3 H259139 7.931 1.869 12.636 -0.8256 1.2859 0.4321 34189TIP3 OH259140 8.501 0.461 4.664 0.6235 -0.4902 0.3394 34189TIP3 H159141 8.442 0.531 4.637 1.6986 0.9887 1.6053 34189TIP3 H259142 8.444 0.387 4.682 -0.3833 -0.6157 -2.8595 34190TIP3 OH259143 5.600 1.929 13.080 0.1578 -0.3488 0.1267 34190TIP3 H159144 5.662 1.907 13.010 0.9633 1.5992 0.1821 34190TIP3 H259145 5.607 2.024 13.090 -2.6329 -0.0963 0.3612 34191TIP3 OH259146 2.694 10.074 10.595 -0.7460 -0.5384 0.1343 34191TIP3 H159147 2.695 10.024 10.677 -1.1303 -0.9501 -0.1050 34191TIP3 H259148 2.777 10.121 10.595 -0.4630 -1.0252 0.4600 34192TIP3 OH259149 11.073 4.162 11.508 -0.1311 0.2509 0.1562 34192TIP3 H159150 11.033 4.077 11.491 -0.1295 -0.1774 2.0781 34192TIP3 H259151 11.050 4.215 11.431 1.8769 -2.1145 -2.3117 34193TIP3 OH259152 1.200 8.744 8.872 -0.3825 -0.5016 0.4842 34193TIP3 H159153 1.135 8.750 8.802 -1.2052 -1.1858 1.1637 34193TIP3 H259154 1.284 8.738 8.826 -1.0515 -3.3086 -0.5624 34194TIP3 OH259155 5.819 5.759 1.659 -0.0017 0.0840 0.5538 34194TIP3 H159156 5.879 5.814 1.608 0.7255 0.2721 1.5776 34194TIP3 H259157 5.854 5.670 1.649 -0.7588 -0.1250 -0.5048 34195TIP3 OH259158 6.468 4.557 12.172 -0.2449 -0.2025 -0.8986 34195TIP3 H159159 6.397 4.546 12.109 -0.6050 0.0420 -0.5408 34195TIP3 H259160 6.456 4.484 12.234 -0.4333 0.0809 -0.6017 34196TIP3 OH259161 0.602 0.806 10.915 0.0613 0.5210 -0.4752 34196TIP3 H159162 0.602 0.896 10.948 1.0663 0.5484 -0.5186 34196TIP3 H259163 0.510 0.778 10.922 0.1653 0.5803 2.1492 34197TIP3 OH259164 3.495 8.054 8.478 0.0646 -0.3633 -0.3709 34197TIP3 H159165 3.510 7.984 8.541 1.0663 -0.2796 -0.5091 34197TIP3 H259166 3.569 8.050 8.419 2.1934 3.0946 1.7014 34198TIP3 OH259167 5.504 6.258 11.570 0.6055 0.1853 0.0727 34198TIP3 H159168 5.570 6.204 11.613 0.9913 0.1529 -0.5521 34198TIP3 H259169 5.545 6.286 11.488 -1.0361 -1.9477 -1.6035 34199TIP3 OH259170 3.762 7.051 1.249 0.1060 -0.2936 0.4907 34199TIP3 H159171 3.751 7.073 1.156 1.7981 -0.9128 0.0893 34199TIP3 H259172 3.759 7.135 1.294 0.1005 0.1101 -0.2438 34200TIP3 OH259173 8.848 3.402 3.409 0.0571 0.3700 0.3552 34200TIP3 H159174 8.905 3.443 3.345 -1.0440 -0.0447 -0.9527 34200TIP3 H259175 8.875 3.310 3.410 -1.4494 -0.1552 -1.3635 34201TIP3 OH259176 6.684 2.929 1.057 -0.0664 -0.0751 -0.2294 34201TIP3 H159177 6.598 2.906 1.091 0.3902 -0.2540 0.8271 34201TIP3 H259178 6.703 3.015 1.094 0.4668 -0.3065 0.0543 34202TIP3 OH259179 11.083 1.412 9.548 0.0357 0.4775 0.9763 34202TIP3 H159180 11.085 1.507 9.557 -1.4842 0.5750 0.6493 34202TIP3 H259181 11.034 1.382 9.625 0.4512 -0.0368 1.0462 34203TIP3 OH259182 3.510 1.162 9.330 0.3579 -0.2489 -0.0116 34203TIP3 H159183 3.462 1.160 9.413 0.8717 3.4062 0.5303 34203TIP3 H259184 3.566 1.084 9.333 0.2706 -0.3116 3.0358 34204TIP3 OH259185 5.545 2.607 9.313 -0.3284 0.0515 -0.1246 34204TIP3 H159186 5.534 2.557 9.394 -0.6299 -0.7735 -0.6658 34204TIP3 H259187 5.593 2.549 9.255 -2.4263 -0.4475 -1.4818 34205TIP3 OH259188 7.841 4.865 8.522 -0.2547 0.2820 0.4062 34205TIP3 H159189 7.855 4.777 8.488 -1.9675 0.1862 -0.1152 34205TIP3 H259190 7.878 4.923 8.456 -1.7846 0.0274 -0.7149 34206TIP3 OH259191 11.498 2.691 0.630 -0.2376 0.2340 -0.0765 34206TIP3 H159192 11.483 2.597 0.620 -2.0310 0.2790 1.5420 34206TIP3 H259193 11.530 2.720 0.545 3.3563 -2.3080 0.1903 34207TIP3 OH259194 11.311 6.598 11.293 0.2043 -0.1633 0.0695 34207TIP3 H159195 11.238 6.657 11.277 -2.6596 -2.5518 2.8625 34207TIP3 H259196 11.315 6.542 11.215 -0.1427 0.7122 -0.5912 34208TIP3 OH259197 0.481 5.871 12.153 -0.7124 -0.0145 -0.8338 34208TIP3 H159198 0.455 5.963 12.148 -1.5891 -0.1950 0.2191 34208TIP3 H259199 0.404 5.825 12.188 0.6464 -0.7183 1.4471 34209TIP3 OH259200 8.356 6.984 1.030 -0.7540 -0.0803 0.5651 34209TIP3 H159201 8.452 6.989 1.026 -0.8235 0.7422 -0.3319 34209TIP3 H259202 8.337 6.954 1.119 0.2740 1.5449 1.3644 34210TIP3 OH259203 9.638 6.333 10.601 -0.2870 0.3773 -0.9772 34210TIP3 H159204 9.574 6.328 10.530 -2.4621 0.9886 0.7979 34210TIP3 H259205 9.651 6.427 10.615 0.9696 0.2562 -1.2546 34211TIP3 OH259206 7.591 7.732 0.961 0.2506 -0.2033 0.3419 34211TIP3 H159207 7.542 7.815 0.955 2.3283 1.3195 2.5905 34211TIP3 H259208 7.543 7.681 1.026 -0.3269 -0.2504 -0.1111 34212TIP3 OH259209 3.406 6.478 3.297 0.0762 0.0119 0.1742 34212TIP3 H159210 3.343 6.411 3.273 -1.8162 1.3773 1.0323 34212TIP3 H259211 3.388 6.497 3.389 1.4402 0.7864 0.3249 34213TIP3 OH259212 7.721 3.386 1.228 -0.0524 -0.4959 0.2314 34213TIP3 H159213 7.662 3.330 1.279 -0.4139 0.8914 1.4111 34213TIP3 H259214 7.800 3.333 1.215 -0.3768 -1.2723 1.3118 34214TIP3 OH259215 10.240 6.011 0.029 -0.3476 -0.2155 0.2042 34214TIP3 H159216 10.217 6.095 -0.012 0.6046 -0.3440 -0.6300 34214TIP3 H259217 10.169 5.952 0.004 -0.1136 -0.1180 -0.7128 34215TIP3 OH259218 2.421 8.738 2.351 0.7116 0.3455 -0.0269 34215TIP3 H159219 2.458 8.728 2.263 0.9966 -0.9391 0.2133 34215TIP3 H259220 2.497 8.739 2.409 0.4681 -0.3364 0.3174 34216TIP3 OH259221 10.494 9.844 2.259 0.1816 -0.0658 0.0938 34216TIP3 H159222 10.554 9.847 2.334 0.8342 -2.4799 -0.2817 34216TIP3 H259223 10.541 9.795 2.192 -1.9772 -1.5500 -0.4076 34217TIP3 OH259224 1.444 6.049 3.544 0.5728 -0.2285 -0.0060 34217TIP3 H159225 1.488 6.067 3.628 -0.0441 0.8513 0.1125 34217TIP3 H259226 1.376 5.985 3.566 -0.2236 0.7635 0.5537 34218TIP3 OH259227 6.305 4.901 2.956 -0.5985 0.2959 -0.2988 34218TIP3 H159228 6.350 4.981 2.927 1.5194 -1.1333 -1.3105 34218TIP3 H259229 6.262 4.925 3.038 0.5282 2.2956 -0.2291 34219TIP3 OH259230 6.433 2.984 11.845 0.6318 0.1066 0.4998 34219TIP3 H159231 6.462 3.050 11.783 -0.5554 -0.5314 -0.8038 34219TIP3 H259232 6.367 3.028 11.899 -0.0379 0.0614 -0.2575 34220TIP3 OH259233 8.329 10.947 4.300 0.8959 -0.2684 0.0245 34220TIP3 H159234 8.255 11.008 4.299 0.2534 -0.9535 1.9126 34220TIP3 H259235 8.386 10.977 4.229 0.7370 2.6715 1.0328 34221TIP3 OH259236 8.192 0.570 11.879 0.1133 0.3801 0.2459 34221TIP3 H159237 8.279 0.531 11.892 0.2443 0.0866 -1.3394 34221TIP3 H259238 8.134 0.518 11.934 0.6946 -0.4441 0.1039 34222TIP3 OH259239 0.777 9.351 3.875 0.1901 0.4804 0.2003 34222TIP3 H159240 0.744 9.358 3.785 -3.3578 -1.3405 1.1973 34222TIP3 H259241 0.778 9.442 3.907 -0.4865 0.9459 -1.0350 34223TIP3 OH259242 7.953 10.349 3.915 -0.9355 0.3256 0.2342 34223TIP3 H159243 7.997 10.266 3.897 0.3320 0.9064 0.5501 34223TIP3 H259244 7.861 10.330 3.901 -0.8059 -1.4494 1.4281 34224TIP3 OH259245 3.964 8.746 1.598 0.0662 -0.8720 -0.1098 34224TIP3 H159246 3.964 8.719 1.506 -1.0629 0.3321 -0.5080 34224TIP3 H259247 3.974 8.841 1.594 -1.8599 -0.5708 0.8786 34225TIP3 OH259248 7.878 3.496 1.446 0.2965 -0.2134 0.3837 34225TIP3 H159249 7.817 3.564 1.416 0.4675 0.4065 1.4001 34225TIP3 H259250 7.863 3.422 1.386 1.0319 1.1589 -1.6056 34226TIP3 OH259251 6.190 7.884 1.732 -0.1122 -0.1535 -0.6101 34226TIP3 H159252 6.253 7.815 1.713 -0.6832 -0.3465 -1.9283 34226TIP3 H259253 6.129 7.881 1.659 -1.1748 0.5797 0.2197 34227TIP3 OH259254 10.380 1.114 0.224 0.2832 0.1515 -0.6610 34227TIP3 H159255 10.365 1.081 0.136 1.1369 -1.5072 -0.2214 34227TIP3 H259256 10.410 1.038 0.274 2.3630 1.5759 0.4198 34228TIP3 OH259257 10.727 4.083 8.389 -0.9315 0.0633 0.2118 34228TIP3 H159258 10.772 4.025 8.451 -0.6383 0.6083 0.5249 34228TIP3 H259259 10.794 4.104 8.324 -1.2096 -0.4218 -0.2303 34229TIP3 OH259260 1.587 10.658 3.389 -0.2897 -0.1042 -0.0554 34229TIP3 H159261 1.494 10.671 3.408 -0.1338 -1.0130 1.5096 34229TIP3 H259262 1.588 10.606 3.308 -1.0369 2.2874 -1.7040 34230TIP3 OH259263 8.158 7.665 2.294 0.0050 0.3318 0.1488 34230TIP3 H159264 8.168 7.743 2.239 0.5655 -0.5555 -1.0468 34230TIP3 H259265 8.133 7.596 2.233 1.4378 -0.8648 0.8470 34231TIP3 OH259266 10.009 11.102 12.699 0.4825 -0.0151 -0.4567 34231TIP3 H159267 10.034 11.011 12.718 -1.1663 0.0224 2.5151 34231TIP3 H259268 9.947 11.096 12.627 0.3677 -1.2741 -0.2699 34232TIP3 OH259269 4.730 10.462 0.203 0.0962 0.3137 -0.2569 34232TIP3 H159270 4.789 10.455 0.128 -1.0270 -0.3732 -1.0922 34232TIP3 H259271 4.754 10.388 0.259 -0.7958 -0.7301 -1.2094 34233TIP3 OH259272 9.430 11.533 11.386 0.5200 -0.9779 -0.1861 34233TIP3 H159273 9.490 11.574 11.448 0.2649 0.1527 -0.6787 34233TIP3 H259274 9.384 11.467 11.439 -1.3693 1.4934 1.5181 34234TIP3 OH259275 8.770 9.742 13.049 -0.2712 0.5850 -0.8086 34234TIP3 H159276 8.775 9.660 13.001 0.2324 0.7658 -1.0754 34234TIP3 H259277 8.690 9.735 13.101 0.8667 -0.9774 0.8524 34235TIP3 OH259278 10.992 11.518 1.351 -0.2335 -0.1059 -0.7299 34235TIP3 H159279 11.080 11.546 1.376 -0.1226 -1.1788 0.1738 34235TIP3 H259280 10.952 11.596 1.312 1.5359 0.0660 -2.3670 34236TIP3 OH259281 9.556 9.429 11.977 -0.3795 0.0451 -0.0700 34236TIP3 H159282 9.590 9.339 11.974 -2.1197 -0.6905 0.6570 34236TIP3 H259283 9.495 9.428 12.051 -0.4240 1.8512 -0.0518 34237TIP3 OH259284 4.256 10.566 1.536 -0.0024 0.2909 -0.5607 34237TIP3 H159285 4.169 10.529 1.519 -0.6806 0.9774 1.1332 34237TIP3 H259286 4.251 10.596 1.627 1.5539 1.6323 -0.8813 34238TIP3 OH259287 8.031 2.101 1.257 -0.1335 0.4338 0.1328 34238TIP3 H159288 8.019 2.196 1.255 -0.3278 0.3896 -1.5479 34238TIP3 H259289 8.113 2.086 1.211 -0.3119 -0.2528 0.0373 34239TIP3 OH259290 0.061 3.667 8.043 0.5300 0.8550 -0.2557 34239TIP3 H159291 0.031 3.752 8.074 -0.1482 0.5033 0.0693 34239TIP3 H259292 0.142 3.651 8.091 -0.3536 0.4487 1.1554 34240TIP3 OH259293 6.440 3.986 1.954 0.7525 0.0614 0.1166 34240TIP3 H159294 6.535 3.993 1.967 0.3734 2.2821 2.5864 34240TIP3 H259295 6.417 4.064 1.903 0.1955 -0.2763 -0.1567 34241TIP3 OH259296 5.114 8.081 9.532 -0.0925 1.1086 -0.0952 34241TIP3 H159297 5.172 8.155 9.512 0.7149 0.0951 -1.7853 34241TIP3 H259298 5.171 8.004 9.527 -1.3712 0.1674 -0.8621 34242TIP3 OH259299 6.360 8.657 0.311 0.5584 -0.1613 -0.5341 34242TIP3 H159300 6.389 8.705 0.233 0.1881 -2.1951 -2.0142 34242TIP3 H259301 6.436 8.607 0.338 0.8403 0.9250 0.7855 34243TIP3 OH259302 7.022 11.478 5.255 -0.2725 0.2964 0.1674 34243TIP3 H159303 6.935 11.441 5.268 0.3395 -1.3394 -0.1695 34243TIP3 H259304 7.031 11.487 5.160 0.1471 -0.1199 0.1640 34244TIP3 OH259305 3.114 9.592 9.766 0.5631 0.0480 0.7023 34244TIP3 H159306 3.025 9.557 9.770 0.2248 0.3321 -2.0518 34244TIP3 H259307 3.169 9.516 9.751 0.2703 0.1966 -1.4493 34245TIP3 OH259308 8.106 3.441 9.408 0.5011 0.0687 0.2004 34245TIP3 H159309 8.076 3.446 9.317 -0.3381 -0.4119 0.4412 34245TIP3 H259310 8.121 3.532 9.434 -1.0458 0.3623 0.1600 34246TIP3 OH259311 9.719 8.649 0.819 -0.7857 -0.1695 0.2884 34246TIP3 H159312 9.640 8.596 0.832 -0.8578 -0.7241 -1.9019 34246TIP3 H259313 9.788 8.584 0.807 -0.3615 0.2906 0.2270 34247TIP3 OH259314 11.687 7.320 9.350 0.4959 -0.7030 0.5396 34247TIP3 H159315 11.636 7.273 9.417 -1.4863 0.8827 0.2598 34247TIP3 H259316 11.743 7.254 9.311 0.1095 -2.1314 2.2937 34248TIP3 OH259317 10.982 10.276 2.591 0.1994 -0.3920 -0.3536 34248TIP3 H159318 10.905 10.220 2.580 -0.0050 -0.3008 0.5231 34248TIP3 H259319 11.021 10.246 2.673 0.0458 0.7877 0.1700 34249TIP3 OH259320 2.887 9.293 8.999 -0.2640 0.7529 -0.1550 34249TIP3 H159321 2.866 9.320 8.910 -0.3006 0.1691 -0.3301 34249TIP3 H259322 2.976 9.324 9.013 -0.4566 1.3357 -0.1906 34250TIP3 OH259323 10.121 0.782 11.432 0.4860 -0.2084 0.3906 34250TIP3 H159324 10.200 0.734 11.459 1.0823 0.8842 0.6555 34250TIP3 H259325 10.124 0.863 11.483 -0.3623 0.2248 -0.2315 34251TIP3 OH259326 0.227 10.864 9.613 0.4163 -0.5039 0.3644 34251TIP3 H159327 0.201 10.919 9.687 -0.3293 0.1002 -0.3256 34251TIP3 H259328 0.157 10.798 9.607 -0.3767 0.3996 -0.7567 34252TIP3 OH259329 1.234 2.555 2.850 -0.2642 -0.6367 -0.2163 34252TIP3 H159330 1.265 2.625 2.908 3.6398 -1.4721 -1.0146 34252TIP3 H259331 1.241 2.476 2.903 0.7973 -1.0699 -0.9678 34253TIP3 OH259332 1.001 2.947 12.679 0.3315 -0.0157 -0.1872 34253TIP3 H159333 0.934 2.884 12.651 0.3654 0.1133 -0.5607 34253TIP3 H259334 1.079 2.893 12.694 -0.0913 -0.2942 1.1209 34254TIP3 OH259335 4.847 5.509 2.153 -0.0667 -1.0039 0.2093 34254TIP3 H159336 4.803 5.440 2.203 1.1830 -0.8715 1.5600 34254TIP3 H259337 4.779 5.575 2.139 -1.2478 -2.4368 -1.0186 34255TIP3 OH259338 10.425 6.287 3.358 -0.5247 0.1972 -0.5490 34255TIP3 H159339 10.390 6.203 3.388 1.2727 0.5908 3.2631 34255TIP3 H259340 10.519 6.271 3.346 -0.3732 1.3756 -1.0615 34256TIP3 OH259341 5.662 4.655 11.155 -0.4294 0.2319 0.5987 34256TIP3 H159342 5.678 4.580 11.212 -1.1135 0.4178 1.0508 34256TIP3 H259343 5.583 4.632 11.106 0.7300 -0.3835 -1.0889 34257TIP3 OH259344 2.924 1.488 8.695 0.5373 -0.4111 -0.3139 34257TIP3 H159345 2.992 1.491 8.628 0.0001 -0.0758 -0.8563 34257TIP3 H259346 2.868 1.563 8.676 0.0347 -0.6607 0.1483 34258TIP3 OH259347 5.523 2.057 0.680 0.3519 -0.5014 -0.2106 34258TIP3 H159348 5.563 2.010 0.606 0.6132 1.0834 -1.1238 34258TIP3 H259349 5.440 2.011 0.695 -0.6952 0.3360 -2.8798 34259TIP3 OH259350 9.753 7.534 2.627 0.0424 -0.1056 -0.5591 34259TIP3 H159351 9.798 7.453 2.604 -0.7924 -0.5322 -0.7291 34259TIP3 H259352 9.669 7.528 2.582 -1.3581 -0.6139 1.9765 34260TIP3 OH259353 7.604 6.269 10.961 -0.2252 0.2703 0.5496 34260TIP3 H159354 7.650 6.191 10.930 -0.9956 -1.3125 3.0666 34260TIP3 H259355 7.512 6.251 10.945 -0.2907 1.7634 -1.0063 34261TIP3 OH259356 0.401 7.006 11.047 0.4220 0.4432 -0.2394 34261TIP3 H159357 0.424 7.090 11.007 0.4632 1.1816 1.2421 34261TIP3 H259358 0.313 7.020 11.083 0.2111 -0.3281 -0.4432 34262TIP3 OH259359 7.507 6.067 1.250 -0.5213 0.4840 -1.1265 34262TIP3 H159360 7.553 6.018 1.318 0.2387 0.0700 -1.9124 34262TIP3 H259361 7.543 6.155 1.256 0.1130 0.2596 -1.4783 34263TIP3 OH259362 8.431 5.111 3.458 0.2922 -0.3038 0.1375 34263TIP3 H159363 8.510 5.136 3.409 -0.4001 1.5455 -0.0960 34263TIP3 H259364 8.368 5.086 3.390 -0.5980 2.0590 -0.0053 34264TIP3 OH259365 3.742 8.243 12.674 0.0786 1.0049 -0.0884 34264TIP3 H159366 3.805 8.200 12.733 -0.3318 -1.0116 -1.0399 34264TIP3 H259367 3.793 8.312 12.632 1.0647 0.8333 0.7737 34265TIP3 OH259368 2.908 2.969 12.249 -0.0232 -0.3965 -0.4370 34265TIP3 H159369 2.969 2.942 12.180 -0.4608 -2.0897 -0.2051 34265TIP3 H259370 2.833 2.909 12.240 -1.8313 1.7864 -0.9022 34266TIP3 OH259371 4.570 8.062 12.428 0.6249 0.4536 0.6686 34266TIP3 H159372 4.547 8.150 12.457 -1.2086 -0.2637 1.5270 34266TIP3 H259373 4.487 8.020 12.407 1.5949 -0.4410 -1.7456 34267TIP3 OH259374 0.422 6.177 0.037 0.2746 -0.6582 -0.2106 34267TIP3 H159375 0.413 6.267 0.067 0.2593 -1.4548 2.4073 34267TIP3 H259376 0.332 6.147 0.024 0.2749 -0.3766 -0.9263 34268TIP3 OH259377 7.605 10.348 0.004 0.4903 0.8904 -0.3837 34268TIP3 H159378 7.633 10.332 0.095 -2.2261 -0.3403 0.3297 34268TIP3 H259379 7.671 10.302 -0.049 0.8427 -0.3937 1.0885 34269TIP3 OH259380 5.472 10.329 11.272 -0.2969 -0.3344 -0.5769 34269TIP3 H159381 5.429 10.335 11.357 1.8469 -1.4571 0.6901 34269TIP3 H259382 5.456 10.239 11.243 -0.7273 -0.0599 -1.2160 34270TIP3 OH259383 3.803 8.102 3.797 -0.0363 -0.2004 -0.2937 34270TIP3 H159384 3.879 8.074 3.848 0.9848 1.5079 -0.8201 34270TIP3 H259385 3.808 8.050 3.717 -0.5287 -1.4505 0.4442 34271TIP3 OH259386 6.717 0.983 3.489 0.3096 0.2759 -0.3197 34271TIP3 H159387 6.685 0.995 3.578 -2.2052 -4.1053 -0.3587 34271TIP3 H259388 6.800 0.937 3.500 -0.4017 -1.0028 -0.1985 34272TIP3 OH259389 2.013 7.667 10.835 -0.3718 -0.3957 0.0108 34272TIP3 H159390 2.074 7.603 10.872 0.2050 0.6025 0.8378 34272TIP3 H259391 2.069 7.740 10.807 -1.0969 0.1093 -0.1498 34273TIP3 OH259392 5.163 4.219 2.434 -0.1505 -0.5317 -0.2175 34273TIP3 H159393 5.141 4.223 2.528 0.8894 0.3564 -0.0010 34273TIP3 H259394 5.123 4.297 2.396 -1.7813 -1.5918 -0.8206 34274TIP3 OH259395 0.469 9.759 12.847 0.3769 0.3492 -0.4047 34274TIP3 H159396 0.463 9.786 12.938 -1.6223 1.8005 -0.8982 34274TIP3 H259397 0.385 9.783 12.809 0.5886 -1.5716 -2.3026 34275TIP3 OH259398 3.858 1.079 0.640 0.0869 -0.3845 0.3963 34275TIP3 H159399 3.944 1.120 0.639 1.4259 -2.8466 2.8629 34275TIP3 H259400 3.830 1.084 0.731 -2.5336 0.5121 -0.3647 34276TIP3 OH259401 3.900 6.593 12.739 0.3882 -0.0602 -0.0878 34276TIP3 H159402 3.817 6.581 12.692 1.6769 -1.2583 -2.2014 34276TIP3 H259403 3.920 6.685 12.727 0.7974 -0.3691 -2.2224 34277TIP3 OH259404 9.814 0.148 9.366 0.6596 -0.5156 0.1866 34277TIP3 H159405 9.878 0.077 9.377 0.4360 -0.8418 -0.5268 34277TIP3 H259406 9.795 0.148 9.272 -3.0099 -2.7439 0.7426 34278TIP3 OH259407 4.429 0.931 12.235 0.5212 -0.5156 0.2637 34278TIP3 H159408 4.448 0.859 12.174 0.7548 -0.6911 0.5432 34278TIP3 H259409 4.434 0.891 12.322 3.4124 0.3688 0.6204 34279TIP3 OH259410 1.805 11.777 3.494 -0.2537 0.1680 0.3495 34279TIP3 H159411 1.843 11.749 3.578 -0.9108 -0.8359 0.3288 34279TIP3 H259412 1.718 11.810 3.518 0.1956 1.4652 0.2641 34280TIP3 OH259413 0.493 2.828 10.603 0.3019 0.6761 0.4091 34280TIP3 H159414 0.423 2.829 10.669 -0.1564 0.8587 -0.0684 34280TIP3 H259415 0.449 2.797 10.524 1.3677 -1.9956 0.7421 34281TIP3 OH259416 1.768 3.388 1.455 0.0262 -0.1952 -0.1983 34281TIP3 H159417 1.741 3.380 1.364 -0.4075 -1.1336 -0.0024 34281TIP3 H259418 1.842 3.327 1.464 -0.6105 -0.9250 0.3118 34282TIP3 OH259419 5.390 0.176 2.768 0.0951 -0.2104 -0.6833 34282TIP3 H159420 5.455 0.245 2.757 0.1034 -0.0409 0.2852 34282TIP3 H259421 5.349 0.196 2.853 0.1486 -1.4266 -0.3506 34283TIP3 OH259422 10.524 9.355 1.696 -0.2673 0.4561 0.1080 34283TIP3 H159423 10.526 9.259 1.691 1.7720 0.3382 1.8626 34283TIP3 H259424 10.480 9.374 1.778 1.5140 0.8870 1.0154 34284TIP3 OH259425 8.766 5.963 10.821 -0.3752 0.3767 -0.4225 34284TIP3 H159426 8.747 5.897 10.888 -0.0165 0.3439 -0.3504 34284TIP3 H259427 8.696 6.027 10.830 -0.2844 0.4180 0.0463 34285TIP3 OH259428 8.367 8.941 3.914 -0.5642 -0.0861 0.4029 34285TIP3 H159429 8.301 8.992 3.868 0.0178 0.4577 0.1459 34285TIP3 H259430 8.386 8.867 3.855 -0.3311 0.2226 0.0866 34286TIP3 OH259431 0.468 2.878 12.995 0.2878 -0.1220 -0.4192 34286TIP3 H159432 0.522 2.890 13.074 0.2278 -1.3065 -0.1740 34286TIP3 H259433 0.410 2.805 13.017 -0.2575 0.0308 -1.2976 34287TIP3 OH259434 10.345 10.447 9.173 0.6077 0.2398 0.2761 34287TIP3 H159435 10.299 10.458 9.256 1.1031 -0.9534 0.7282 34287TIP3 H259436 10.311 10.365 9.137 0.8749 0.4142 -0.3922 34288TIP3 OH259437 8.724 8.626 9.030 -0.0118 -0.0651 0.0723 34288TIP3 H159438 8.780 8.549 9.038 0.0154 -0.1907 -1.0701 34288TIP3 H259439 8.643 8.592 8.991 0.2295 0.5612 -1.0230 34289TIP3 OH259440 7.396 8.516 2.241 -0.2226 0.3753 -0.1193 34289TIP3 H159441 7.324 8.558 2.287 -0.2006 0.1485 0.1275 34289TIP3 H259442 7.464 8.504 2.308 -1.0847 -2.1572 0.4470 34290TIP3 OH259443 2.543 6.821 1.051 0.3635 0.4410 -0.0461 34290TIP3 H159444 2.492 6.774 1.118 -0.5767 1.7239 0.1756 34290TIP3 H259445 2.622 6.768 1.040 1.1183 0.7415 2.9147 34291TIP3 OH259446 4.298 2.840 0.990 0.0718 -0.1413 0.2193 34291TIP3 H159447 4.309 2.832 1.085 0.9991 -0.1724 0.1197 34291TIP3 H259448 4.376 2.887 0.961 -0.0421 -0.4300 -0.5755 34292TIP3 OH259449 6.298 0.559 11.524 1.1270 -1.0032 -0.3339 34292TIP3 H159450 6.392 0.556 11.508 1.2302 1.5825 -0.6119 34292TIP3 H259451 6.290 0.588 11.616 0.6166 -1.0197 -0.3654 34293TIP3 OH259452 4.978 0.691 11.892 -0.5615 -0.0904 -0.0718 34293TIP3 H159453 4.901 0.744 11.911 -0.6136 -0.6383 1.3773 34293TIP3 H259454 5.005 0.657 11.977 1.0065 -0.2942 -0.6167 34294TIP3 OH259455 9.554 11.284 10.984 0.3251 0.0708 -0.1817 34294TIP3 H159456 9.618 11.326 11.042 0.1078 0.0718 0.0598 34294TIP3 H259457 9.580 11.313 10.896 2.3434 -2.0978 -0.4076 34295TIP3 OH259458 10.213 0.187 1.436 0.0257 0.2574 -0.1893 34295TIP3 H159459 10.238 0.166 1.346 -0.1762 -2.0538 0.2231 34295TIP3 H259460 10.135 0.134 1.451 0.7604 -0.3494 1.7063 34296TIP3 OH259461 10.024 3.885 8.766 -0.1026 0.8320 -0.5699 34296TIP3 H159462 9.983 3.961 8.808 1.7367 1.0979 0.9182 34296TIP3 H259463 9.956 3.848 8.711 -2.2609 1.3634 1.5547 34297TIP3 OH259464 3.836 8.675 10.662 0.4440 0.1209 -0.5496 34297TIP3 H159465 3.800 8.586 10.656 -1.0295 0.7278 -1.1223 34297TIP3 H259466 3.777 8.728 10.608 1.1970 1.4783 -0.0678 34298TIP3 OH259467 3.905 7.346 9.005 -0.2465 -0.0537 -0.1475 34298TIP3 H159468 3.962 7.355 8.929 0.4258 1.1732 0.4635 34298TIP3 H259469 3.850 7.270 8.986 0.9061 -0.6495 -1.1970 34299TIP3 OH259470 0.474 11.245 10.506 0.1171 1.0200 0.8767 34299TIP3 H159471 0.540 11.267 10.571 -0.5459 2.6010 1.0572 34299TIP3 H259472 0.398 11.215 10.557 0.8156 -1.3564 0.6542 34300TIP3 OH259473 7.996 9.863 11.273 0.5906 -0.4171 -0.0178 34300TIP3 H159474 8.074 9.918 11.267 -0.1216 0.6901 0.5832 34300TIP3 H259475 7.934 9.915 11.323 -0.4428 -1.3935 -0.2515 34301TIP3 OH259476 7.459 3.551 12.718 0.2923 -0.0018 -0.0895 34301TIP3 H159477 7.449 3.457 12.729 -0.0784 0.2048 1.6452 34301TIP3 H259478 7.387 3.577 12.660 -0.0378 -0.6837 0.0082 34302TIP3 OH259479 0.184 9.921 12.638 -0.1271 0.0030 0.0252 34302TIP3 H159480 0.139 9.948 12.558 -0.8473 -0.3916 0.2943 34302TIP3 H259481 0.234 9.843 12.613 0.9763 0.8335 -0.4441 34303TIP3 OH259482 3.505 10.293 8.661 0.1229 0.2697 -0.1789 34303TIP3 H159483 3.514 10.201 8.635 -0.7413 0.4725 -1.2956 34303TIP3 H259484 3.491 10.339 8.578 -4.0305 0.8283 0.6070 34304TIP3 OH259485 4.037 10.105 2.777 0.1933 0.1718 0.0746 34304TIP3 H159486 3.941 10.108 2.776 -0.0440 -2.0061 -3.5625 34304TIP3 H259487 4.064 10.192 2.804 -2.9652 2.3824 -3.0280 34305TIP3 OH259488 4.922 10.395 3.969 0.1565 0.4303 -0.3674 34305TIP3 H159489 4.919 10.409 4.064 0.8185 0.6004 -0.3680 34305TIP3 H259490 4.841 10.348 3.950 1.0647 -1.6548 0.6341 34306TIP3 OH259491 7.516 10.862 8.514 0.2229 -0.8221 0.0037 34306TIP3 H159492 7.561 10.790 8.469 0.4871 -0.3572 -0.4954 34306TIP3 H259493 7.561 10.941 8.483 -0.7235 -0.3661 -0.2463 34307TIP3 OH259494 2.197 7.443 1.325 -0.2951 0.5035 0.3612 34307TIP3 H159495 2.270 7.460 1.385 0.0716 -1.8446 0.6954 34307TIP3 H259496 2.238 7.437 1.239 -0.2381 0.2281 0.4051 34308TIP3 OH259497 10.218 4.033 2.181 -0.0159 -0.0533 0.0523 34308TIP3 H159498 10.203 4.123 2.209 -0.2611 -0.2610 0.5992 34308TIP3 H259499 10.304 4.035 2.140 0.4497 0.2214 1.0136 34309TIP3 OH259500 8.290 7.069 9.438 -0.2024 0.2392 0.1651 34309TIP3 H159501 8.240 7.013 9.498 0.2058 -0.7838 -0.4312 34309TIP3 H259502 8.225 7.103 9.377 -0.3949 0.1239 0.3039 34310TIP3 OH259503 5.155 1.135 12.872 -0.1426 0.0968 0.0956 34310TIP3 H159504 5.091 1.179 12.816 1.7714 2.3674 -0.4751 34310TIP3 H259505 5.102 1.077 12.927 -2.2439 -1.5362 -3.2686 34311TIP3 OH259506 1.607 9.176 9.710 -0.1505 -0.2778 -0.1685 34311TIP3 H159507 1.652 9.260 9.697 0.5698 -0.7740 -0.9778 34311TIP3 H259508 1.676 9.116 9.739 -0.7010 -0.5468 0.6142 34312TIP3 OH259509 1.093 1.094 11.002 -0.6137 0.0592 0.4657 34312TIP3 H159510 1.068 1.182 11.029 1.6769 0.7372 0.5872 34312TIP3 H259511 1.186 1.102 10.977 -0.5385 -2.1685 -0.1868 34313TIP3 OH259512 8.549 8.731 2.583 -0.3509 0.1766 -0.1673 34313TIP3 H159513 8.499 8.655 2.552 -0.3593 0.6155 -1.2946 34313TIP3 H259514 8.623 8.693 2.630 -1.0085 -0.5017 0.3486 34314TIP3 OH259515 11.501 0.302 1.412 0.1448 -0.0686 -0.0524 34314TIP3 H159516 11.457 0.317 1.329 1.5209 0.6882 -0.6589 34314TIP3 H259517 11.536 0.213 1.406 0.0030 -0.1176 -0.1541 34315TIP3 OH259518 9.089 8.877 2.651 -0.0065 -0.2704 -0.2626 34315TIP3 H159519 9.114 8.835 2.733 0.3137 -0.8071 -0.6346 34315TIP3 H259520 9.029 8.947 2.677 0.8551 0.1919 0.5157 34316TIP3 OH259521 7.673 4.831 10.008 0.4109 -0.2626 -0.1479 34316TIP3 H159522 7.758 4.818 10.052 0.7690 -0.5656 -0.9237 34316TIP3 H259523 7.660 4.752 9.956 -0.7574 -0.5968 0.6028 34317TIP3 OH259524 6.701 5.079 11.555 0.3495 0.4913 -0.0169 34317TIP3 H159525 6.764 5.081 11.628 1.2102 -2.2060 -0.5506 34317TIP3 H259526 6.743 5.024 11.489 -1.9287 -0.1211 -1.0470 34318TIP3 OH259527 1.151 3.043 2.701 -1.2498 0.5503 0.5350 34318TIP3 H159528 1.140 3.031 2.796 0.2077 -0.0848 0.6394 34318TIP3 H259529 1.230 3.096 2.692 -1.9159 1.4516 -0.3221 34319TIP3 OH259530 8.222 3.790 1.127 -0.3188 -0.7589 -0.2196 34319TIP3 H159531 8.290 3.830 1.179 2.1253 -1.2663 -2.7762 34319TIP3 H259532 8.179 3.727 1.185 0.6491 0.3451 1.7497 34320TIP3 OH259533 9.292 9.212 3.338 0.0384 -0.4222 0.2187 34320TIP3 H159534 9.198 9.229 3.330 -0.1918 -1.3202 0.8523 34320TIP3 H259535 9.314 9.242 3.426 0.2634 -0.5530 0.2064 34321TIP3 OH259536 11.003 0.474 11.059 0.2360 0.3427 -0.1389 34321TIP3 H159537 10.966 0.562 11.065 -1.2553 -0.2456 -0.1775 34321TIP3 H259538 11.028 0.466 10.967 -2.1812 -0.1853 -0.8319 34322TIP3 OH259539 3.416 8.577 12.030 -0.5389 0.3473 -0.7880 34322TIP3 H159540 3.397 8.513 12.098 -1.5349 -0.9832 -2.2395 34322TIP3 H259541 3.508 8.565 12.010 -0.4588 0.1253 -0.2884 34323TIP3 OH259542 1.937 1.601 13.060 -0.4046 0.2704 -0.3526 34323TIP3 H159543 1.962 1.629 12.972 -1.8050 -0.6137 -1.0818 34323TIP3 H259544 1.976 1.514 13.069 0.7536 0.8509 0.4009 34324TIP3 OH259545 3.571 1.115 9.631 -0.3700 0.3182 0.2159 34324TIP3 H159546 3.596 1.048 9.695 0.4352 0.0141 -0.4016 34324TIP3 H259547 3.643 1.177 9.633 -1.6676 1.9019 1.7032 34325TIP3 OH259548 6.790 7.922 9.861 0.4695 0.3071 0.1084 34325TIP3 H159549 6.830 7.841 9.894 -1.6886 -0.4344 1.0534 34325TIP3 H259550 6.849 7.951 9.791 1.7065 -1.6419 0.2674 34326TIP3 OH259551 5.764 6.939 11.309 -0.1290 0.4338 0.3365 34326TIP3 H159552 5.741 6.852 11.276 -0.4710 0.6726 -0.0786 34326TIP3 H259553 5.753 6.933 11.404 -1.3750 0.3678 0.2110 34327TIP3 OH259554 1.743 0.085 4.810 -0.1813 -0.2379 0.0418 34327TIP3 H159555 1.750 0.001 4.856 0.5344 0.2436 0.8296 34327TIP3 H259556 1.781 0.068 4.724 -1.8342 -1.2313 -0.5391 34328TIP3 OH259557 6.718 8.143 3.345 0.0920 0.2272 -0.8344 34328TIP3 H159558 6.726 8.099 3.260 -1.1360 0.7466 -1.2395 34328TIP3 H259559 6.641 8.102 3.386 0.3357 0.3760 -0.2120 34329TIP3 OH259560 1.817 1.788 2.967 -0.0776 0.1416 0.4892 34329TIP3 H159561 1.754 1.750 3.029 -0.3088 1.2847 0.9652 34329TIP3 H259562 1.835 1.875 3.001 1.2843 0.0717 -0.0019 34330TIP3 OH259563 3.699 4.820 0.710 0.0216 -0.0691 0.2058 34330TIP3 H159564 3.661 4.766 0.640 -0.9537 2.0602 -1.0329 34330TIP3 H259565 3.786 4.843 0.677 -0.8927 1.9383 -0.9809 34331TIP3 OH259566 3.276 4.154 3.856 0.3584 0.1473 0.0629 34331TIP3 H159567 3.266 4.071 3.903 1.1607 0.2353 0.3990 34331TIP3 H259568 3.353 4.195 3.896 2.4915 -0.7756 -2.7961 34332TIP3 OH259569 4.495 10.157 10.909 0.7028 -0.2391 0.1383 34332TIP3 H159570 4.484 10.223 10.840 1.4461 0.7029 0.9008 34332TIP3 H259571 4.409 10.116 10.916 0.1494 0.8154 -0.1856 34333TIP3 OH259572 1.526 10.442 9.918 -0.1210 0.0922 0.0402 34333TIP3 H159573 1.613 10.469 9.888 -0.2259 1.3787 0.8039 34333TIP3 H259574 1.466 10.496 9.866 -0.5407 -1.6220 -1.3254 34334TIP3 OH259575 3.697 0.201 3.076 0.4483 -0.2990 0.1389 34334TIP3 H159576 3.780 0.248 3.081 -0.9841 2.6897 -1.6632 34334TIP3 H259577 3.633 0.258 3.118 -1.0075 -1.8245 0.1249 34335TIP3 OH259578 0.768 5.542 10.074 -0.0792 0.0865 -0.0506 34335TIP3 H159579 0.695 5.496 10.115 -0.3759 0.5982 0.0045 34335TIP3 H259580 0.832 5.553 10.144 -0.4656 0.7084 0.2085 34336TIP3 OH259581 9.064 9.455 0.852 0.2593 -0.8048 -0.0052 34336TIP3 H159582 8.975 9.429 0.829 -0.9037 1.3427 1.7556 34336TIP3 H259583 9.103 9.483 0.769 -0.4784 -2.2243 -0.8748 34337TIP3 OH259584 1.856 8.964 0.950 0.2089 0.5871 -0.0873 34337TIP3 H159585 1.925 8.950 0.885 0.1879 -1.2466 0.2125 34337TIP3 H259586 1.775 8.937 0.905 -0.1021 1.2996 0.0377 34338TIP3 OH259587 7.594 5.696 12.749 -0.0369 0.3932 0.3947 34338TIP3 H159588 7.581 5.711 12.842 -2.2140 -0.9827 0.3908 34338TIP3 H259589 7.517 5.734 12.708 0.0604 -0.5144 -0.6705 34339TIP3 OH259590 2.392 3.080 4.711 -0.9513 -0.0505 -0.1381 34339TIP3 H159591 2.309 3.081 4.758 -1.2853 0.0466 -0.7228 34339TIP3 H259592 2.423 2.990 4.722 -0.9646 0.0028 0.3669 34340TIP3 OH259593 4.932 9.148 1.394 -0.5030 -0.2329 0.1123 34340TIP3 H159594 5.007 9.208 1.397 0.0287 -0.9160 0.9567 34340TIP3 H259595 4.928 9.111 1.482 -1.8891 -0.1535 0.1035 34341TIP3 OH259596 3.808 5.309 1.487 0.0025 -0.1453 0.3989 34341TIP3 H159597 3.849 5.319 1.401 -2.1984 4.1240 -0.4278 34341TIP3 H259598 3.717 5.287 1.467 0.0567 -1.8611 1.8393 34342TIP3 OH259599 11.734 4.626 10.380 0.8080 -0.2852 0.2376 34342TIP3 H159600 11.642 4.603 10.366 1.0071 -0.3751 -1.0869 34342TIP3 H259601 11.760 4.574 10.455 -0.5835 0.7853 1.5224 34343TIP3 OH259602 4.960 1.533 3.754 -0.2385 -0.0659 -0.3398 34343TIP3 H159603 4.943 1.625 3.733 0.0497 -0.2807 -1.5713 34343TIP3 H259604 5.035 1.535 3.814 -0.6331 0.5288 0.1421 34344TIP3 OH259605 9.579 5.571 11.898 -0.4044 0.4619 -0.1594 34344TIP3 H159606 9.625 5.557 11.981 -0.2368 -0.0378 -0.3319 34344TIP3 H259607 9.496 5.524 11.908 -0.8615 1.3152 0.1299 34345TIP3 OH259608 3.630 4.023 4.222 -0.4783 0.0993 -0.1106 34345TIP3 H159609 3.693 4.062 4.161 -1.1620 0.2161 -0.7620 34345TIP3 H259610 3.556 3.996 4.166 0.2190 -2.7717 0.1971 34346TIP3 OH259611 9.946 10.454 3.294 -0.3400 0.1587 0.2089 34346TIP3 H159612 9.906 10.439 3.208 -1.4957 0.6252 0.6378 34346TIP3 H259613 9.934 10.371 3.341 2.0829 -0.7990 -0.7080 34347TIP3 OH259614 10.874 2.864 11.922 0.7379 -0.2060 -0.6090 34347TIP3 H159615 10.882 2.912 11.840 0.8573 -0.7502 -0.9194 34347TIP3 H259616 10.798 2.808 11.911 -1.6580 2.4206 1.0601 34348TIP3 OH259617 1.995 7.120 4.064 0.0863 -0.1107 0.4708 34348TIP3 H159618 1.942 7.198 4.047 -0.6516 -0.6157 0.4295 34348TIP3 H259619 2.070 7.129 4.004 -2.2451 -1.6488 -2.9977 34349TIP3 OH259620 10.608 1.708 3.679 -0.7812 0.7445 -0.5941 34349TIP3 H159621 10.607 1.738 3.770 0.2591 -0.3768 -0.1830 34349TIP3 H259622 10.535 1.755 3.638 -0.4093 2.3485 0.4527 34350TIP3 OH259623 9.745 4.670 11.115 -0.3420 -0.2526 -0.1983 34350TIP3 H159624 9.726 4.761 11.095 0.6564 -0.2699 -1.3716 34350TIP3 H259625 9.772 4.670 11.207 2.1470 1.1032 -0.8200 34351TIP3 OH259626 11.346 7.302 2.087 -0.1974 -0.5458 -0.5592 34351TIP3 H159627 11.308 7.311 2.174 -0.4596 -2.9643 -0.3616 34351TIP3 H259628 11.271 7.305 2.027 -0.1864 -0.4486 -0.5674 34352TIP3 OH259629 1.150 2.756 1.001 0.1589 -0.3314 -0.3441 34352TIP3 H159630 1.204 2.741 1.079 -2.2303 -1.8911 1.1650 34352TIP3 H259631 1.138 2.669 0.963 -1.7581 -0.1447 -0.2541 34353TIP3 OH259632 6.286 1.502 12.870 -0.4768 -0.0979 0.7283 34353TIP3 H159633 6.295 1.416 12.912 -0.5779 1.0476 3.3002 34353TIP3 H259634 6.212 1.493 12.811 -0.0828 -1.9426 0.4661 34354TIP3 OH259635 8.186 5.012 10.729 0.4472 0.7800 -0.1965 34354TIP3 H159636 8.102 5.037 10.689 -0.7554 -2.2934 0.1575 34354TIP3 H259637 8.170 4.926 10.767 3.1202 1.1544 2.0891 34355TIP3 OH259638 9.196 5.532 3.193 -0.1278 -0.0765 -0.0347 34355TIP3 H159639 9.253 5.582 3.134 -0.2527 0.6199 0.4191 34355TIP3 H259640 9.136 5.485 3.135 0.3784 -0.1777 -0.4900 34356TIP3 OH259641 8.090 9.203 4.378 -0.1611 -0.0720 -0.0318 34356TIP3 H159642 8.130 9.290 4.374 -1.3738 0.5820 1.3082 34356TIP3 H259643 8.107 9.173 4.467 -0.6250 -0.7773 -0.1753 34357TIP3 OH259644 7.674 3.961 8.596 -0.0658 -0.5763 0.3406 34357TIP3 H159645 7.652 3.900 8.526 -1.0423 0.7048 -0.5186 34357TIP3 H259646 7.590 3.996 8.625 0.4344 -0.0032 1.1430 34358TIP3 OH259647 7.293 4.635 3.136 -0.1392 0.6056 -0.7845 34358TIP3 H159648 7.225 4.575 3.106 0.5833 -0.4276 -0.4063 34358TIP3 H259649 7.289 4.630 3.232 2.0246 -1.3300 -0.7272 34359TIP3 OH259650 7.572 10.169 1.927 -0.1415 -0.2558 -0.3228 34359TIP3 H159651 7.502 10.209 1.979 0.2409 -0.6663 0.5249 34359TIP3 H259652 7.628 10.242 1.901 -0.7910 0.0547 -0.8719 34360TIP3 OH259653 9.317 6.075 1.819 -0.3589 0.4150 -0.8675 34360TIP3 H159654 9.225 6.051 1.825 -0.3155 0.4083 -0.0949 34360TIP3 H259655 9.342 6.096 1.909 1.0412 -2.0097 -0.6234 34361TIP3 OH259656 11.439 7.104 10.139 -0.0713 -0.1647 -0.0136 34361TIP3 H159657 11.431 7.167 10.211 0.0538 1.0501 -1.0300 34361TIP3 H259658 11.385 7.030 10.167 1.3070 -0.4609 2.0831 34362TIP3 OH259659 5.968 1.502 11.699 0.4276 -0.4167 0.4858 34362TIP3 H159660 6.012 1.432 11.650 0.4180 0.4312 -0.7695 34362TIP3 H259661 5.879 1.470 11.712 0.3919 -0.6071 -0.1778 34363TIP3 OH259662 6.323 9.349 12.087 0.9147 -0.6930 -0.0956 34363TIP3 H159663 6.302 9.431 12.133 0.8391 -0.5503 -0.3762 34363TIP3 H259664 6.329 9.375 11.995 0.3632 -1.1002 -0.2508 34364TIP3 OH259665 4.366 0.825 0.275 0.5435 0.1617 -0.1261 34364TIP3 H159666 4.381 0.913 0.308 0.6288 -0.3729 1.3139 34364TIP3 H259667 4.319 0.838 0.192 2.1784 1.6122 -0.8958 34365TIP3 OH259668 2.584 4.541 10.634 0.0014 0.0254 -0.5194 34365TIP3 H159669 2.638 4.486 10.692 -1.1635 -0.3589 0.2380 34365TIP3 H259670 2.585 4.496 10.550 1.6266 0.5311 -0.8198 34366TIP3 OH259671 11.294 6.030 4.607 -0.8543 0.2005 -0.1785 34366TIP3 H159672 11.330 6.077 4.681 -2.2105 0.4236 0.3638 34366TIP3 H259673 11.248 5.956 4.646 0.7660 -1.3211 -0.9800 34367TIP3 OH259674 0.748 5.251 0.309 -0.5709 -0.0981 -0.4331 34367TIP3 H159675 0.804 5.250 0.387 0.2342 1.7927 -0.9318 34367TIP3 H259676 0.742 5.159 0.283 -0.1559 -0.6794 1.3477 34368TIP3 OH259677 10.906 5.213 3.296 -0.0204 0.2077 -0.0669 34368TIP3 H159678 10.874 5.201 3.386 -1.1761 0.0045 -0.4902 34368TIP3 H259679 10.971 5.144 3.285 -0.3792 -0.2180 0.3920 34369TIP3 OH259680 2.839 2.685 12.778 -0.4266 0.8511 0.4537 34369TIP3 H159681 2.767 2.739 12.812 0.0290 2.0905 -0.4566 34369TIP3 H259682 2.892 2.665 12.855 -2.8312 -1.9805 1.5796 34370TIP3 OH259683 11.248 5.166 1.952 0.1522 0.4284 -0.1490 34370TIP3 H159684 11.253 5.075 1.922 3.0551 0.7422 -0.9993 34370TIP3 H259685 11.236 5.217 1.872 -1.0607 0.8439 0.2776 34371TIP3 OH259686 10.017 2.884 2.819 0.3375 -0.8064 -0.6544 34371TIP3 H159687 9.985 2.794 2.812 -0.2714 -0.4652 -2.8818 34371TIP3 H259688 10.105 2.874 2.857 -0.5885 -2.1058 1.3350 34372TIP3 OH259689 11.346 7.965 7.844 -0.1700 0.0215 -0.2471 34372TIP3 H159690 11.283 8.030 7.813 -1.1030 -1.2203 -1.0613 34372TIP3 H259691 11.299 7.917 7.913 0.0024 -0.6797 -0.6131 34373TIP3 OH259692 2.247 3.754 11.828 0.1382 -0.0642 0.5663 34373TIP3 H159693 2.321 3.716 11.781 0.7494 1.2102 0.4819 34373TIP3 H259694 2.260 3.848 11.823 -0.7448 0.1455 1.7543 34374TIP3 OH259695 4.974 10.612 2.627 0.0134 -0.3291 -0.4308 34374TIP3 H159696 4.933 10.690 2.590 0.1613 -0.2884 -0.5083 34374TIP3 H259697 5.060 10.609 2.586 -0.2726 -0.9533 -0.9899 34375TIP3 OH259698 8.168 1.999 11.627 -0.0585 0.0732 -0.1708 34375TIP3 H159699 8.239 1.944 11.662 -0.4915 -0.7265 -0.5403 34375TIP3 H259700 8.088 1.949 11.644 -0.2329 -0.8074 -3.1276 34376TIP3 OH259701 3.204 0.374 10.305 -0.5221 -0.0867 -0.3325 34376TIP3 H159702 3.223 0.467 10.298 0.0416 -0.1498 0.1748 34376TIP3 H259703 3.133 0.358 10.243 -0.5487 0.6563 -0.4986 34377TIP3 OH259704 8.106 6.758 10.365 -0.1227 -0.1147 0.1751 34377TIP3 H159705 8.081 6.698 10.295 -0.0120 0.4400 -0.3505 34377TIP3 H259706 8.029 6.814 10.378 0.0064 0.0580 0.1991 34378TIP3 OH259707 6.119 0.142 2.494 -0.2515 0.7741 0.4912 34378TIP3 H159708 6.104 0.091 2.574 0.1437 1.2792 0.8921 34378TIP3 H259709 6.031 0.171 2.468 -0.4399 0.1775 0.4454 34379TIP3 OH259710 2.043 9.933 2.878 -0.0959 0.4887 -0.2539 34379TIP3 H159711 2.055 9.844 2.845 -2.2013 0.1133 -0.0818 34379TIP3 H259712 2.038 9.987 2.799 -1.3824 0.0867 -0.4684 34380TIP3 OH259713 4.603 8.878 3.493 -0.1023 0.1730 0.0488 34380TIP3 H159714 4.662 8.805 3.474 -0.2574 -0.0465 0.3969 34380TIP3 H259715 4.537 8.874 3.424 0.1592 0.2794 -0.2097 34381TIP3 OH259716 8.139 2.198 9.842 -0.0924 -0.1186 -0.2302 34381TIP3 H159717 8.088 2.125 9.877 0.4844 -0.7113 -0.6217 34381TIP3 H259718 8.090 2.226 9.764 0.0016 -0.4758 -0.4187 34382TIP3 OH259719 4.729 2.985 12.651 -0.2968 0.1214 0.1123 34382TIP3 H159720 4.814 2.970 12.693 0.0137 0.6905 -0.3073 34382TIP3 H259721 4.730 3.077 12.626 -0.6046 -0.1346 -0.8696 34383TIP3 OH259722 8.925 9.232 12.838 -0.2140 -0.1104 -0.0924 34383TIP3 H159723 8.853 9.175 12.812 0.7055 -1.4217 0.1075 34383TIP3 H259724 8.944 9.206 12.928 -0.8247 1.6714 0.5864 34384TIP3 OH259725 1.983 5.160 9.695 0.0670 -1.0419 -0.0261 34384TIP3 H159726 2.017 5.071 9.686 -1.5177 -1.6904 0.1462 34384TIP3 H259727 1.933 5.174 9.614 1.4126 0.2253 -0.6835 34385TIP3 OH259728 9.028 7.700 12.562 -0.1750 -0.2727 0.2473 34385TIP3 H159729 9.093 7.641 12.599 0.5899 0.2635 -0.1927 34385TIP3 H259730 9.034 7.779 12.616 0.9844 0.5352 -0.9777 34386TIP3 OH259731 7.906 8.967 11.586 -0.6913 0.2477 -0.7720 34386TIP3 H159732 7.995 8.934 11.594 -0.5445 0.6988 -0.5041 34386TIP3 H259733 7.852 8.907 11.637 -0.3449 0.7535 0.2064 34387TIP3 OH259734 2.101 7.107 2.139 -0.6146 0.2487 -0.4702 34387TIP3 H159735 2.110 7.198 2.170 -0.3597 -0.1325 0.6255 34387TIP3 H259736 2.133 7.054 2.212 -0.5477 -0.7228 -1.1878 34388TIP3 OH259737 0.333 8.265 4.325 0.2659 0.1537 -0.7262 34388TIP3 H159738 0.401 8.244 4.389 -0.8205 -2.1477 -0.2153 34388TIP3 H259739 0.342 8.359 4.310 2.6625 0.1688 0.3291 34389TIP3 OH259740 8.132 3.296 0.709 0.6403 0.0873 0.5182 34389TIP3 H159741 8.108 3.347 0.786 -1.1934 0.2852 -0.1144 34389TIP3 H259742 8.057 3.307 0.650 2.3460 0.6966 -1.6672 34390TIP3 OH259743 5.506 0.010 10.022 -0.1908 0.0409 -0.1044 34390TIP3 H159744 5.573 0.064 10.063 -1.0172 0.9520 0.0925 34390TIP3 H259745 5.471 0.064 9.952 -0.2504 -0.6946 -0.6573 34391TIP3 OH259746 8.620 1.232 0.856 0.1127 0.5641 -0.1743 34391TIP3 H159747 8.551 1.183 0.902 -0.8197 0.8036 -1.2646 34391TIP3 H259748 8.652 1.294 0.921 -0.0046 -0.2268 0.6559 34392TIP3 OH259749 4.673 8.261 3.577 -0.2253 -0.2977 1.1020 34392TIP3 H159750 4.593 8.308 3.555 0.2778 0.5059 0.9346 34392TIP3 H259751 4.662 8.234 3.668 -1.0442 -0.9666 0.8137 34393TIP3 OH259752 9.531 10.322 9.532 0.0730 0.3199 0.1552 34393TIP3 H159753 9.584 10.397 9.557 -0.7280 1.1975 -0.7068 34393TIP3 H259754 9.493 10.290 9.614 2.8808 -1.1359 0.9994 34394TIP3 OH259755 9.751 7.612 3.605 -0.1020 -0.7950 -0.0813 34394TIP3 H159756 9.827 7.655 3.644 -1.4215 1.1429 0.4910 34394TIP3 H259757 9.677 7.669 3.627 -1.6530 -2.3247 -1.0817 34395TIP3 OH259758 10.249 11.428 11.245 -0.1711 -0.8412 -0.1720 34395TIP3 H159759 10.296 11.415 11.162 1.8713 4.4314 -0.2573 34395TIP3 H259760 10.315 11.410 11.313 -0.3938 -0.6832 0.0891 34396TIP3 OH259761 5.460 4.032 1.648 -0.3217 -0.5722 -0.0710 34396TIP3 H159762 5.508 3.949 1.639 1.1214 0.2837 -0.5783 34396TIP3 H259763 5.518 4.097 1.609 -0.3884 1.0638 2.3785 34397TIP3 OH259764 0.255 7.097 4.456 -0.1303 -0.5479 0.0271 34397TIP3 H159765 0.254 7.120 4.363 0.1728 0.8568 0.3409 34397TIP3 H259766 0.317 7.025 4.462 -0.5432 -1.0013 -0.9313 34398TIP3 OH259767 6.123 0.405 11.358 0.2074 -0.6416 0.2877 34398TIP3 H159768 6.172 0.461 11.417 -1.6666 -0.6536 1.9434 34398TIP3 H259769 6.161 0.318 11.370 0.4069 -0.4787 0.8440 34399TIP3 OH259770 7.204 1.506 9.942 0.1763 -0.3686 0.5295 34399TIP3 H159771 7.108 1.503 9.934 0.2580 -0.3868 -0.5365 34399TIP3 H259772 7.219 1.517 10.036 -0.9036 0.7358 0.6056 34400TIP3 OH259773 0.779 5.776 3.528 0.0390 0.6442 -0.2190 34400TIP3 H159774 0.786 5.711 3.459 -0.2302 -0.8833 1.1305 34400TIP3 H259775 0.689 5.769 3.560 0.5010 0.3921 1.1216 34401TIP3 OH259776 3.187 0.970 3.281 -0.5448 0.3318 0.0623 34401TIP3 H159777 3.165 1.016 3.362 -0.9846 -1.0841 0.7707 34401TIP3 H259778 3.282 0.963 3.282 -0.5684 0.0862 0.5870 34402TIP3 OH259779 6.955 4.676 8.714 0.4812 0.2999 0.3791 34402TIP3 H159780 6.968 4.598 8.767 0.4161 0.1906 0.2318 34402TIP3 H259781 7.037 4.686 8.665 -0.7502 -1.7056 -2.3190 34403TIP3 OH259782 3.451 3.482 0.279 0.4851 0.0100 -0.0292 34403TIP3 H159783 3.494 3.550 0.226 1.0297 -0.6818 -0.4946 34403TIP3 H259784 3.510 3.467 0.352 -0.1112 0.7285 0.6216 34404TIP3 OH259785 1.071 10.477 1.153 0.1599 0.2864 0.7227 34404TIP3 H159786 1.077 10.572 1.146 -0.5122 0.2254 -1.2683 34404TIP3 H259787 1.078 10.445 1.063 0.0219 -1.5316 1.3074 34405TIP3 OH259788 4.478 10.453 11.856 -0.0334 0.4224 0.5397 34405TIP3 H159789 4.450 10.414 11.773 -1.2586 1.3152 0.5074 34405TIP3 H259790 4.410 10.428 11.919 -1.5893 3.4712 0.2319 34406TIP3 OH259791 8.924 7.284 4.159 -0.5918 0.0512 0.8956 34406TIP3 H159792 8.969 7.271 4.242 2.7820 -0.3197 -0.8012 34406TIP3 H259793 8.914 7.379 4.151 -0.2471 0.1297 1.3914 34407TIP3 OH259794 5.528 0.935 11.840 0.2189 0.3042 -0.3990 34407TIP3 H159795 5.598 0.921 11.777 0.3576 0.2043 -0.2231 34407TIP3 H259796 5.473 0.856 11.833 0.4083 0.1511 -0.1722 34408TIP3 OH259797 10.968 2.397 9.493 0.7772 0.6351 0.5340 34408TIP3 H159798 10.932 2.464 9.551 -0.8991 0.8706 -0.7192 34408TIP3 H259799 10.901 2.328 9.491 0.5684 0.8398 -1.4380 34409TIP3 OH259800 11.437 7.586 10.254 -0.1704 0.9537 0.3271 34409TIP3 H159801 11.432 7.496 10.287 1.7218 0.7038 0.0349 34409TIP3 H259802 11.506 7.626 10.307 2.1209 0.8996 -2.4172 34410TIP3 OH259803 2.864 4.397 11.340 -0.1648 -0.4090 0.0694 34410TIP3 H159804 2.862 4.467 11.406 -0.3914 -0.1187 -0.2418 34410TIP3 H259805 2.924 4.429 11.273 -1.1052 -0.0157 -0.6092 34411TIP3 OH259806 9.951 3.999 7.967 0.5623 -0.2809 -0.2504 34411TIP3 H159807 9.910 3.970 7.886 -0.3536 -1.2724 0.5445 34411TIP3 H259808 9.881 4.041 8.017 1.1304 0.3833 0.0096 34412TIP3 OH259809 8.733 9.331 11.602 0.0084 0.1017 0.0501 34412TIP3 H159810 8.728 9.407 11.543 -0.1383 0.7635 0.8841 34412TIP3 H259811 8.766 9.260 11.547 -0.1589 0.6859 -0.8370 34413TIP3 OH259812 3.511 5.989 3.835 0.3403 -0.1987 0.4995 34413TIP3 H159813 3.524 6.083 3.843 1.2992 0.2433 -3.7698 34413TIP3 H259814 3.597 5.951 3.847 0.1752 -0.4148 1.0188 34414TIP3 OH259815 7.001 9.771 0.765 0.0816 0.5799 -0.0012 34414TIP3 H159816 6.924 9.714 0.757 -0.5647 1.6356 -2.0390 34414TIP3 H259817 6.968 9.859 0.745 2.0396 0.8602 -2.6436 34415TIP3 OH259818 9.213 7.946 8.664 0.2868 0.4908 -0.1626 34415TIP3 H159819 9.174 8.006 8.727 -0.0967 -0.6982 0.7786 34415TIP3 H259820 9.154 7.948 8.588 -1.1341 -0.5708 0.8642 34416TIP3 OH259821 6.361 9.652 12.880 0.3830 0.3272 0.2009 34416TIP3 H159822 6.438 9.596 12.873 0.1935 0.1155 -0.2800 34416TIP3 H259823 6.303 9.605 12.940 0.9827 0.9193 1.2728 34417TIP3 OH259824 9.412 4.941 4.190 0.8451 -0.5443 -0.0182 34417TIP3 H159825 9.423 4.846 4.193 0.4200 -0.6925 -1.8881 34417TIP3 H259826 9.501 4.976 4.200 1.0288 -1.1444 0.4735 34418TIP3 OH259827 2.017 10.794 2.419 -0.0411 0.7596 0.6175 34418TIP3 H159828 2.061 10.853 2.358 0.0218 1.6157 1.4831 34418TIP3 H259829 2.018 10.709 2.374 2.3923 0.7572 0.5447 34419TIP3 OH259830 4.045 9.600 9.341 -0.4186 -0.0545 0.4516 34419TIP3 H159831 4.137 9.606 9.315 -0.6963 -1.5103 -1.0253 34419TIP3 H259832 4.003 9.675 9.300 -0.0285 0.2086 0.5293 34420TIP3 OH259833 9.307 9.117 12.284 -0.1921 -0.3385 0.2538 34420TIP3 H159834 9.388 9.149 12.322 0.3308 -1.0918 -0.1965 34420TIP3 H259835 9.307 9.150 12.194 -0.8397 0.4257 0.5200 34421TIP3 OH259836 7.366 6.256 11.572 0.3184 -0.1492 0.0539 34421TIP3 H159837 7.322 6.334 11.537 0.3500 -0.4186 -0.6087 34421TIP3 H259838 7.428 6.290 11.637 -0.1549 0.3138 0.2653 34422TIP3 OH259839 10.266 2.509 9.316 0.5438 0.0996 0.5520 34422TIP3 H159840 10.282 2.561 9.237 1.3729 -1.2776 -0.2275 34422TIP3 H259841 10.172 2.488 9.312 0.6871 -0.4648 -0.4295 34423TIP3 OH259842 2.126 5.229 10.554 0.4881 -0.2515 -0.0297 34423TIP3 H159843 2.068 5.226 10.630 1.1966 -0.5005 0.5110 34423TIP3 H259844 2.167 5.142 10.551 0.1799 -0.3759 -0.9244 34424TIP3 OH259845 1.443 5.540 2.883 -0.3081 0.1032 -0.2667 34424TIP3 H159846 1.365 5.540 2.939 0.0335 -2.3467 0.3433 34424TIP3 H259847 1.500 5.607 2.921 -1.2263 0.4068 0.6116 34425TIP3 OH259848 2.959 5.269 12.891 -0.1010 0.2960 0.3203 34425TIP3 H159849 2.965 5.251 12.985 1.0238 0.8418 0.3641 34425TIP3 H259850 2.936 5.185 12.852 1.1409 -0.3370 0.9075 34426TIP3 OH259851 4.907 11.474 10.745 -0.0923 -0.2215 -0.2474 34426TIP3 H159852 4.876 11.389 10.776 0.1333 -0.1838 0.0960 34426TIP3 H259853 5.002 11.463 10.738 0.3730 0.8532 2.6712 34427TIP3 OH259854 3.373 1.490 11.604 -0.1718 0.2277 -0.0597 34427TIP3 H159855 3.379 1.470 11.511 0.2314 0.9997 -0.2138 34427TIP3 H259856 3.402 1.411 11.649 -0.8657 -0.3307 -0.5692 34428TIP3 OH259857 5.233 7.019 13.103 -0.4853 0.8300 0.1702 34428TIP3 H159858 5.274 7.098 13.069 0.7397 0.4407 0.6876 34428TIP3 H259859 5.240 7.026 13.198 1.7006 -0.8966 0.2004 34429TIP3 OH259860 10.467 7.878 8.708 0.2251 -0.6515 -0.7394 34429TIP3 H159861 10.527 7.805 8.693 -1.5103 -2.6270 1.2035 34429TIP3 H259862 10.490 7.910 8.795 0.2763 0.4962 -1.1510 34430TIP3 OH259863 8.353 0.962 9.435 -0.2102 -0.0169 -0.4594 34430TIP3 H159864 8.354 1.034 9.499 2.4162 -0.4459 0.0769 34430TIP3 H259865 8.269 0.918 9.451 -0.4253 0.9660 1.4462 34431TIP3 OH259866 10.598 6.536 10.349 0.0321 -1.0394 -0.5537 34431TIP3 H159867 10.689 6.541 10.377 0.3664 1.9210 -1.8393 34431TIP3 H259868 10.553 6.492 10.422 2.0351 -0.2503 1.2554 34432TIP3 OH259869 11.103 4.911 11.625 0.0675 0.5212 0.3920 34432TIP3 H159870 11.109 4.820 11.653 -0.2452 1.1097 2.6590 34432TIP3 H259871 11.061 4.908 11.539 0.4830 -1.4731 0.2138 34433TIP3 OH259872 4.353 1.548 2.730 0.3590 -0.5278 0.3952 34433TIP3 H159873 4.289 1.573 2.796 0.9724 -0.7886 1.0982 34433TIP3 H259874 4.301 1.529 2.652 -0.1871 3.1665 -0.3172 34434TIP3 OH259875 10.648 5.695 4.103 0.0363 -0.1071 0.8160 34434TIP3 H159876 10.585 5.746 4.051 -0.1025 0.5501 1.6129 34434TIP3 H259877 10.689 5.759 4.160 -0.1749 -0.8987 1.8800 34435TIP3 OH259878 5.630 1.729 12.527 0.5268 -0.1846 -0.0096 34435TIP3 H159879 5.606 1.668 12.457 -0.1086 -0.1654 0.1845 34435TIP3 H259880 5.704 1.778 12.492 1.6160 -1.6628 0.1644 34436TIP3 OH259881 3.508 5.725 3.707 -0.2553 0.0441 -0.0617 34436TIP3 H159882 3.599 5.750 3.723 -0.0762 0.1778 -1.2129 34436TIP3 H259883 3.465 5.739 3.791 0.8344 -0.2508 0.5682 34437TIP3 OH259884 10.830 0.341 8.722 -0.1126 -0.1855 -0.4431 34437TIP3 H159885 10.815 0.346 8.817 1.2932 -0.9971 -0.1453 34437TIP3 H259886 10.769 0.404 8.685 -1.9619 -1.1078 0.8598 34438TIP3 OH259887 2.153 5.564 1.003 0.2144 -0.2517 -0.6456 34438TIP3 H159888 2.230 5.620 1.013 0.8752 -1.2764 0.3189 34438TIP3 H259889 2.151 5.512 1.084 -1.5518 -0.1852 -0.6151 34439TIP3 OH259890 5.178 0.053 12.645 0.0453 0.5387 0.1107 34439TIP3 H159891 5.152 0.003 12.723 1.0404 0.6674 0.5420 34439TIP3 H259892 5.096 0.084 12.608 -0.9003 -3.0895 -1.3574 34440TIP3 OH259893 7.197 6.023 10.462 0.1210 0.1983 -0.4704 34440TIP3 H159894 7.214 5.956 10.396 -1.6426 -0.1909 -0.5969 34440TIP3 H259895 7.125 5.987 10.514 -0.4091 1.7012 -0.1169 34441TIP3 OH259896 0.103 6.850 10.483 -0.0653 -0.2013 -0.0197 34441TIP3 H159897 0.192 6.822 10.501 -0.1499 -0.0419 0.6816 34441TIP3 H259898 0.048 6.776 10.510 -0.2717 0.4919 1.5925 34442TIP3 OH259899 10.069 6.979 9.310 -0.6885 0.1464 -0.1833 34442TIP3 H159900 10.039 7.012 9.395 -0.1890 2.6867 -0.8896 34442TIP3 H259901 9.995 6.993 9.252 -0.9303 -1.3158 -0.2392 34443TIP3 OH259902 6.962 10.487 11.431 -0.2261 -0.1243 -0.2836 34443TIP3 H159903 7.003 10.406 11.460 -1.8031 -0.6943 0.4969 34443TIP3 H259904 6.974 10.548 11.504 -1.5777 -0.6122 0.3837 34444TIP3 OH259905 9.772 10.907 3.045 0.3840 -0.6494 0.6650 34444TIP3 H159906 9.690 10.925 3.092 0.3722 0.6533 0.1849 34444TIP3 H259907 9.766 10.960 2.966 2.5421 1.0724 1.5477 34445TIP3 OH259908 11.463 3.146 3.037 0.4448 -0.2059 -0.5198 34445TIP3 H159909 11.440 3.130 3.128 1.3867 0.2019 -0.2053 34445TIP3 H259910 11.451 3.240 3.025 -0.0503 -0.3164 -0.9276 34446TIP3 OH259911 5.940 8.248 11.839 0.5101 0.1402 -0.6099 34446TIP3 H159912 5.896 8.163 11.843 1.5682 -0.4056 -0.1932 34446TIP3 H259913 6.014 8.234 11.779 -1.2237 1.7057 -3.3650 34447TIP3 OH259914 11.130 3.062 1.740 -0.5862 -0.2541 0.4847 34447TIP3 H159915 11.151 3.043 1.648 0.8218 3.3827 -0.0871 34447TIP3 H259916 11.042 3.099 1.737 -1.6920 -2.5966 1.0912 34448TIP3 OH259917 8.598 6.649 12.107 0.3056 -0.4172 0.0341 34448TIP3 H159918 8.552 6.565 12.106 -0.4285 -0.0257 0.3491 34448TIP3 H259919 8.685 6.629 12.071 -0.6888 -0.8345 -2.3785 34449TIP3 OH259920 2.625 8.605 10.619 -0.1269 0.0740 -0.0735 34449TIP3 H159921 2.682 8.681 10.606 2.1283 -1.4372 0.2707 34449TIP3 H259922 2.671 8.533 10.575 -1.7218 -1.2859 0.3746 34450TIP3 OH259923 3.023 1.397 10.457 0.4265 0.0074 -0.3719 34450TIP3 H159924 2.976 1.477 10.435 0.4253 0.0754 -0.1220 34450TIP3 H259925 3.115 1.421 10.448 0.4160 -0.2376 -1.2588 34451TIP3 OH259926 2.859 0.035 12.082 -0.3511 0.0940 -0.3915 34451TIP3 H159927 2.939 0.082 12.059 -0.8190 1.6288 0.9025 34451TIP3 H259928 2.882 -0.016 12.160 -0.4008 -0.1533 -0.5380 34452TIP3 OH259929 5.745 4.473 3.545 -0.0438 0.3261 -0.6924 34452TIP3 H159930 5.652 4.451 3.557 0.4060 -1.0896 0.5437 34452TIP3 H259931 5.774 4.415 3.475 1.0121 -3.0012 2.2094 34453TIP3 OH259932 1.440 9.587 2.066 0.3082 0.2077 0.3820 34453TIP3 H159933 1.446 9.656 2.132 1.4691 -0.6981 1.2710 34453TIP3 H259934 1.369 9.531 2.096 -0.3592 0.7681 -0.1197 34454TIP3 OH259935 10.092 9.655 2.284 -0.0323 -0.0139 0.4748 34454TIP3 H159936 10.180 9.638 2.317 -0.6338 -0.8499 1.7296 34454TIP3 H259937 10.066 9.738 2.324 0.3068 0.4091 -0.1712 34455TIP3 OH259938 9.736 0.825 0.226 0.9053 -0.0628 -0.5015 34455TIP3 H159939 9.750 0.793 0.136 -3.2674 -1.2934 -0.9075 34455TIP3 H259940 9.740 0.746 0.280 0.8499 0.2931 0.0290 34456TIP3 OH259941 8.464 3.985 2.580 -0.1349 0.3122 -0.1002 34456TIP3 H159942 8.423 4.010 2.663 -1.8613 0.1692 -0.8588 34456TIP3 H259943 8.393 3.946 2.529 0.6937 1.0296 -1.9105 34457TIP3 OH259944 1.447 5.607 2.627 -0.2852 0.4750 0.4503 34457TIP3 H159945 1.448 5.589 2.721 0.4645 1.5772 0.6625 34457TIP3 H259946 1.376 5.671 2.616 -0.2590 0.4756 0.2846 34458TIP3 OH259947 0.431 0.923 4.337 -0.5977 -0.2047 0.2710 34458TIP3 H159948 0.336 0.934 4.347 -0.5288 -1.0294 2.1131 34458TIP3 H259949 0.466 0.930 4.425 1.0862 0.1298 -0.3880 34459TIP3 OH259950 1.147 10.994 2.334 -0.3008 0.0055 0.2081 34459TIP3 H159951 1.128 10.999 2.240 -0.1713 1.2115 0.2269 34459TIP3 H259952 1.215 10.927 2.341 -0.1488 0.0569 -0.5983 34460TIP3 OH259953 1.420 1.061 2.043 0.2771 0.5995 -0.2632 34460TIP3 H159954 1.326 1.075 2.037 0.2427 0.5460 0.1312 34460TIP3 H259955 1.448 1.116 2.117 0.2058 -1.0711 1.0490 34461TIP3 OH259956 11.124 1.715 3.544 0.4277 0.3460 0.5984 34461TIP3 H159957 11.044 1.715 3.492 0.6562 1.9026 0.2053 34461TIP3 H259958 11.095 1.702 3.634 -0.2727 0.9903 0.4688 34462TIP3 OH259959 3.138 8.726 1.184 0.4000 0.1401 -0.2063 34462TIP3 H159960 3.159 8.722 1.278 -0.6552 2.0383 0.1699 34462TIP3 H259961 3.206 8.783 1.148 0.5925 -0.2948 -0.5329 34463TIP3 OH259962 0.357 9.642 1.871 -0.4243 -0.2765 0.0563 34463TIP3 H159963 0.388 9.699 1.942 -1.5606 -0.1477 0.4707 34463TIP3 H259964 0.329 9.562 1.915 2.5454 -1.8373 -0.6577 34464TIP3 OH259965 1.385 0.957 4.079 -0.6856 0.1905 0.6604 34464TIP3 H159966 1.435 1.034 4.106 -1.9245 0.9441 0.9139 34464TIP3 H259967 1.448 0.885 4.082 -0.0244 0.7626 2.7141 34465TIP3 OH259968 0.739 0.750 4.807 -0.4461 0.2151 0.5476 34465TIP3 H159969 0.707 0.662 4.825 1.1538 -0.2991 1.0601 34465TIP3 H259970 0.834 0.745 4.821 -0.3487 2.0908 0.9036 34466TIP3 OH259971 7.130 0.542 3.271 -0.2742 0.3038 0.0564 34466TIP3 H159972 7.182 0.545 3.351 0.1356 -0.2332 -0.1822 34466TIP3 H259973 7.066 0.613 3.281 1.5660 2.1516 -0.3603 34467TIP3 OH259974 6.467 1.055 9.536 -0.0833 -0.0368 0.3737 34467TIP3 H159975 6.429 1.137 9.568 0.2400 0.6799 -1.0035 34467TIP3 H259976 6.561 1.069 9.541 -0.0279 -0.2195 -0.1260 34468TIP3 OH259977 7.644 4.407 10.482 -0.3950 0.1433 0.0596 34468TIP3 H159978 7.738 4.426 10.475 -0.0741 -0.9005 1.1992 34468TIP3 H259979 7.606 4.448 10.404 1.0674 0.1672 -0.6877 34469TIP3 OH259980 4.986 0.265 10.393 -0.1760 0.3684 0.1780 34469TIP3 H159981 4.938 0.343 10.421 -1.1308 -0.1500 0.0147 34469TIP3 H259982 5.037 0.239 10.470 0.2511 1.2078 0.1988 34470TIP3 OH259983 6.582 7.145 0.263 -0.1363 0.0567 0.2146 34470TIP3 H159984 6.556 7.116 0.176 0.1945 0.6443 -0.0841 34470TIP3 H259985 6.550 7.076 0.322 -0.8945 -0.0445 -0.3068 34471TIP3 OH259986 10.960 3.740 0.989 -0.1852 -0.1123 0.1923 34471TIP3 H159987 10.999 3.821 0.957 0.8113 -0.2332 1.0349 34471TIP3 H259988 10.906 3.766 1.063 -1.0848 -0.0424 -0.4817 34472TIP3 OH259989 10.711 10.031 12.126 0.5419 -0.5013 -0.0268 34472TIP3 H159990 10.621 10.027 12.157 0.0223 -0.6075 -1.4484 34472TIP3 H259991 10.714 10.109 12.070 0.5583 -1.9113 -2.1301 34473TIP3 OH259992 6.067 9.122 12.008 0.1123 -0.2610 0.3483 34473TIP3 H159993 6.122 9.054 12.049 1.3652 0.9184 0.7281 34473TIP3 H259994 6.056 9.188 12.077 -0.7776 0.0942 -0.1208 34474TIP3 OH259995 1.904 11.389 12.134 -0.1728 -0.2065 -0.0519 34474TIP3 H159996 1.906 11.456 12.066 -1.9050 0.8800 0.8922 34474TIP3 H259997 1.832 11.331 12.110 -0.0884 -0.4550 0.2821 34475TIP3 OH259998 8.368 9.974 8.947 0.0943 0.1599 0.2482 34475TIP3 H159999 8.390 10.022 9.027 0.7692 1.0511 -0.4465 34475TIP3 H260000 8.362 10.042 8.880 -0.7416 -0.5418 -0.4113 34476TIP3 OH260001 4.025 10.194 3.144 0.2017 -0.0057 0.0048 34476TIP3 H160002 3.933 10.168 3.133 0.3880 -0.5143 -0.3356 34476TIP3 H260003 4.073 10.112 3.150 0.6936 0.2617 -0.2702 34477TIP3 OH260004 10.974 1.064 11.801 -0.3747 0.0167 0.5837 34477TIP3 H160005 10.945 1.084 11.890 0.9364 0.6557 0.8900 34477TIP3 H260006 11.048 1.004 11.812 1.3773 1.9794 0.0893 34478TIP3 OH260007 11.594 2.377 9.806 -0.3144 -0.0759 -0.8822 34478TIP3 H160008 11.512 2.425 9.797 -0.2261 0.2393 -0.0462 34478TIP3 H260009 11.607 2.337 9.720 -0.9679 0.4635 -1.2444 34479TIP3 OH260010 8.307 2.880 1.094 0.4840 0.2972 0.0988 34479TIP3 H160011 8.358 2.836 1.163 -0.4082 -1.8127 -0.5032 34479TIP3 H260012 8.369 2.889 1.021 0.9178 0.8631 0.5295 34480TIP3 OH260013 6.983 4.132 13.065 0.1118 -0.1973 -0.3547 34480TIP3 H160014 6.948 4.044 13.058 0.9997 -0.7584 1.4306 34480TIP3 H260015 7.073 4.125 13.034 0.6170 -0.2715 1.0374 34481TIP3 OH260016 5.218 9.212 10.012 0.2754 -0.6503 0.0553 34481TIP3 H160017 5.155 9.274 9.977 0.3184 1.8714 3.8332 34481TIP3 H260018 5.304 9.249 9.990 0.4395 -1.7570 -1.3238 34482TIP3 OH260019 6.966 11.104 2.308 0.1406 -0.1413 -0.1761 34482TIP3 H160020 6.986 11.069 2.221 0.8239 -0.1117 -0.0413 34482TIP3 H260021 6.979 11.198 2.300 1.8082 -0.2760 0.3340 34483TIP3 OH260022 4.328 1.682 4.192 0.3552 0.2801 0.7087 34483TIP3 H160023 4.293 1.750 4.134 -0.9176 -0.7436 0.2160 34483TIP3 H260024 4.275 1.688 4.271 0.5408 0.1553 0.8427 34484TIP3 OH260025 10.778 7.879 12.499 0.1631 -0.1259 0.2820 34484TIP3 H160026 10.684 7.864 12.487 0.4286 -1.1707 -0.7786 34484TIP3 H260027 10.816 7.791 12.500 0.8533 0.0840 3.6871 34485TIP3 OH260028 0.298 3.069 1.141 -0.3889 0.6078 0.1391 34485TIP3 H160029 0.321 3.040 1.229 1.1293 1.5008 0.0803 34485TIP3 H260030 0.289 2.988 1.090 0.2190 0.1346 0.7726 34486TIP3 OH260031 11.397 10.175 1.964 0.1437 0.0955 0.0515 34486TIP3 H160032 11.465 10.203 2.025 0.0104 1.3139 -0.3290 34486TIP3 H260033 11.403 10.080 1.964 0.7617 0.1122 1.2520 34487TIP3 OH260034 10.835 7.496 0.063 0.3182 -0.0379 0.4587 34487TIP3 H160035 10.925 7.488 0.096 0.5503 -1.0179 -0.3739 34487TIP3 H260036 10.844 7.544 -0.020 -0.1485 1.4667 1.2292 34488TIP3 OH260037 8.119 5.905 11.423 0.4518 -0.1131 0.1046 34488TIP3 H160038 8.144 5.906 11.330 1.1477 -0.6811 0.2775 34488TIP3 H260039 8.046 5.842 11.427 0.4113 -0.0778 -0.0616 34489TIP3 OH260040 10.316 8.968 2.310 -0.1857 -0.8531 -0.4639 34489TIP3 H160041 10.331 8.883 2.351 0.3593 -0.7538 -0.4444 34489TIP3 H260042 10.334 8.954 2.217 -2.3582 -1.3079 -0.8480 34490TIP3 OH260043 1.385 10.154 11.121 0.5865 0.2151 0.9397 34490TIP3 H160044 1.359 10.106 11.043 0.1783 1.7779 0.0664 34490TIP3 H260045 1.363 10.096 11.194 1.7070 -1.6174 -0.1050 34491TIP3 OH260046 8.273 4.028 8.103 -0.0206 -0.0276 -0.0625 34491TIP3 H160047 8.226 4.095 8.153 1.7344 -0.1529 1.9052 34491TIP3 H260048 8.359 4.067 8.086 0.6224 -1.3248 0.0975 34492TIP3 OH260049 0.564 1.941 2.086 -0.1758 -0.0363 -0.3153 34492TIP3 H160050 0.646 1.978 2.056 -0.2540 1.4397 1.1510 34492TIP3 H260051 0.585 1.851 2.111 1.0652 0.3976 0.2710 34493TIP3 OH260052 9.935 7.587 10.463 -0.7490 -0.0703 0.5860 34493TIP3 H160053 10.012 7.641 10.480 -1.4054 0.7018 1.2406 34493TIP3 H260054 9.925 7.535 10.543 -0.5715 -0.6048 0.2660 34494TIP3 OH260055 5.514 9.841 12.940 -0.1155 -0.4627 -0.5807 34494TIP3 H160056 5.603 9.819 12.911 0.3626 0.9179 -0.2438 34494TIP3 H260057 5.513 9.820 13.033 0.0228 -0.0203 -0.4772 34495TIP3 OH260058 9.994 1.934 11.637 0.2055 -0.1294 -0.1020 34495TIP3 H160059 9.946 1.920 11.555 2.2708 0.2072 -1.4476 34495TIP3 H260060 10.022 1.846 11.662 0.0899 -0.1605 -0.0782 34496TIP3 OH260061 1.967 5.000 5.117 -0.4285 -0.3071 0.6191 34496TIP3 H160062 1.945 4.952 5.197 0.0824 0.8796 1.5025 34496TIP3 H260063 1.888 5.051 5.098 -1.0849 -1.6895 -0.4965 34497TIP3 OH260064 5.497 8.141 3.593 -0.2279 -0.5212 0.0743 34497TIP3 H160065 5.448 8.091 3.658 -0.1962 -0.6844 -0.0264 34497TIP3 H260066 5.504 8.082 3.518 -2.1360 0.3913 -0.9103 34498TIP3 OH260067 0.603 5.548 0.556 -0.1288 0.6165 0.0635 34498TIP3 H160068 0.527 5.590 0.514 -0.6498 0.4171 0.7911 34498TIP3 H260069 0.578 5.456 0.563 0.1133 0.5809 0.4640 34499TIP3 OH260070 3.872 3.066 11.017 0.1927 0.1198 0.1310 34499TIP3 H160071 3.834 2.984 11.049 1.0116 -1.0999 -1.8249 34499TIP3 H260072 3.809 3.097 10.952 0.2835 0.6182 0.2765 34500TIP3 OH260073 4.582 2.151 1.727 -0.1814 0.0422 -0.2696 34500TIP3 H160074 4.534 2.069 1.729 -4.1817 2.1365 0.8619 34500TIP3 H260075 4.614 2.159 1.637 0.2471 -2.6244 -0.4129 34501TIP3 OH260076 10.434 0.315 10.078 -0.5874 0.0159 -0.1255 34501TIP3 H160077 10.411 0.290 9.989 0.1430 0.9536 -0.6076 34501TIP3 H260078 10.530 0.309 10.080 -0.5496 0.6912 0.3686 34502TIP3 OH260079 5.962 2.440 11.826 0.1130 0.8869 0.2537 34502TIP3 H160080 5.887 2.432 11.885 -0.3697 -0.1747 -0.4746 34502TIP3 H260081 6.031 2.479 11.880 -0.5727 0.7297 1.2753 34503TIP3 OH260082 4.813 3.081 3.520 -0.3688 0.0249 0.0735 34503TIP3 H160083 4.767 3.145 3.465 2.7952 1.3937 -1.1891 34503TIP3 H260084 4.812 3.000 3.469 -0.7737 0.2301 -0.2474 34504TIP3 OH260085 1.001 10.037 3.939 -0.1994 -0.0780 0.0845 34504TIP3 H160086 0.917 10.046 3.982 -1.1952 -0.9669 -1.5552 34504TIP3 H260087 1.066 10.055 4.007 -1.6944 2.0824 1.0277 34505TIP3 OH260088 5.367 0.217 3.537 0.3031 -0.3106 -0.5783 34505TIP3 H160089 5.415 0.138 3.513 -1.8320 -1.1500 -2.3779 34505TIP3 H260090 5.325 0.195 3.621 1.3587 -0.2862 -0.0221 34506TIP3 OH260091 8.501 0.838 2.580 0.1093 0.2210 -0.1147 34506TIP3 H160092 8.436 0.805 2.518 -0.5480 1.9081 -0.3966 34506TIP3 H260093 8.584 0.836 2.533 -0.2300 0.6367 -0.7410 34507TIP3 OH260094 5.480 2.898 12.689 -0.1051 -0.6745 -0.5198 34507TIP3 H160095 5.398 2.906 12.736 -0.8773 -1.4733 -1.6737 34507TIP3 H260096 5.506 2.989 12.671 -0.6415 -0.4117 -0.0003 34508TIP3 OH260097 4.512 0.410 11.836 0.0256 -0.1530 -0.2432 34508TIP3 H160098 4.607 0.411 11.852 0.2101 -0.4964 -1.2188 34508TIP3 H260099 4.504 0.431 11.743 -0.6899 -2.8888 -0.8653 34509TIP3 OH260100 10.622 8.574 9.294 -0.1738 0.2233 0.3442 34509TIP3 H160101 10.529 8.564 9.314 0.1673 -2.2657 0.9767 34509TIP3 H260102 10.667 8.528 9.364 1.5576 1.2095 -0.0626 34510TIP3 OH260103 0.065 7.674 8.295 -0.3540 0.1122 -0.3860 34510TIP3 H160104 0.089 7.722 8.375 -1.9944 1.5305 -0.6831 34510TIP3 H260105 0.128 7.704 8.230 0.4253 -0.3556 0.1388 34511TIP3 OH260106 5.828 11.339 13.057 -0.2178 0.0244 -0.5063 34511TIP3 H160107 5.897 11.275 13.080 -0.4754 0.8808 3.1971 34511TIP3 H260108 5.856 11.420 13.100 -2.2020 1.1364 -1.2299 34512TIP3 OH260109 0.284 0.309 1.385 -0.1294 0.2075 -0.0047 34512TIP3 H160110 0.328 0.337 1.465 2.1611 -0.4324 -0.9682 34512TIP3 H260111 0.241 0.227 1.408 0.8577 -0.1855 0.4836 34513TIP3 OH260112 7.712 9.678 2.629 0.2764 0.5691 -0.4403 34513TIP3 H160113 7.724 9.677 2.534 0.6224 -0.3458 -0.3947 34513TIP3 H260114 7.694 9.587 2.652 -0.4956 0.9002 0.2945 34514TIP3 OH260115 1.815 8.577 13.173 -0.2542 0.1010 -0.0100 34514TIP3 H160116 1.728 8.561 13.210 -0.3067 1.0467 0.2911 34514TIP3 H260117 1.798 8.632 13.096 0.1214 0.6936 0.3305 34515TIP3 OH260118 4.694 4.995 0.301 -0.2021 0.0911 -0.1454 34515TIP3 H160119 4.688 4.944 0.220 -0.0519 -0.0198 -0.0891 34515TIP3 H260120 4.725 5.081 0.273 -1.9282 0.6563 -0.4269 34516TIP3 OH260121 7.666 9.890 0.977 -0.7363 0.0235 -0.1386 34516TIP3 H160122 7.627 9.808 0.945 -1.7422 0.4884 -0.1402 34516TIP3 H260123 7.622 9.907 1.060 -1.2838 1.0803 -0.6203 34517TIP3 OH260124 7.263 11.546 3.798 -0.6596 0.0063 -0.3241 34517TIP3 H160125 7.182 11.536 3.748 -0.5204 -0.5102 -0.4437 34517TIP3 H260126 7.287 11.638 3.787 -0.7883 -0.0358 -0.9597 34518TIP3 OH260127 6.467 6.410 11.324 -0.6688 0.1391 -0.3388 34518TIP3 H160128 6.404 6.446 11.387 -1.3897 -0.3397 -0.7699 34518TIP3 H260129 6.505 6.486 11.281 0.7588 0.5529 1.5111 34519TIP3 OH260130 7.134 4.057 12.058 0.4633 0.2845 0.0047 34519TIP3 H160131 7.048 4.016 12.070 0.8100 -0.2986 0.5612 34519TIP3 H260132 7.164 4.026 11.973 0.3460 0.0779 0.0397 34520TIP3 OH260133 1.988 10.341 1.796 -0.2509 -0.0933 0.2284 34520TIP3 H160134 2.056 10.382 1.850 -1.8780 2.4616 0.4759 34520TIP3 H260135 2.032 10.320 1.714 0.5983 2.8386 -0.1743 34521TIP3 OH260136 6.404 0.610 1.845 -0.3603 -0.0647 0.1246 34521TIP3 H160137 6.314 0.619 1.812 -0.6015 -0.0886 0.7726 34521TIP3 H260138 6.416 0.684 1.904 -0.2270 -0.4969 0.6510 34522TIP3 OH260139 11.339 9.719 8.649 -0.0477 -0.2933 -0.9841 34522TIP3 H160140 11.265 9.704 8.708 0.5397 -2.3138 -0.6814 34522TIP3 H260141 11.303 9.705 8.561 0.3250 -3.4114 -0.7505 34523TIP3 OH260142 0.843 6.720 8.524 -0.2940 -0.5521 -0.2471 34523TIP3 H160143 0.857 6.649 8.587 0.6651 1.5318 2.0617 34523TIP3 H260144 0.750 6.742 8.534 0.3440 1.3937 2.4583 34524TIP3 OH260145 4.636 7.847 2.523 0.7757 0.6211 -0.9637 34524TIP3 H160146 4.551 7.836 2.564 1.6379 -0.4783 0.6722 34524TIP3 H260147 4.679 7.915 2.574 1.7082 -0.4568 -0.2620 34525TIP3 OH260148 9.956 4.603 0.782 -0.0232 0.1659 -0.1054 34525TIP3 H160149 9.999 4.665 0.723 0.1716 0.4195 0.3002 34525TIP3 H260150 9.959 4.645 0.868 -2.5678 0.9707 -0.3193 34526TIP3 OH260151 5.823 8.688 12.086 -0.3951 -0.0880 -0.6285 34526TIP3 H160152 5.871 8.723 12.011 2.1792 -0.2291 0.8511 34526TIP3 H260153 5.748 8.747 12.096 0.0901 0.8802 -2.3075 34527TIP3 OH260154 5.532 4.461 12.776 -0.4934 0.3000 -0.8422 34527TIP3 H160155 5.486 4.544 12.768 -0.0316 0.4944 -1.4985 34527TIP3 H260156 5.612 4.482 12.823 0.1878 0.4522 -2.0401 34528TIP3 OH260157 2.376 8.718 0.925 0.5511 0.5793 -0.2988 34528TIP3 H160158 2.325 8.638 0.917 -0.7002 1.5674 -3.4392 34528TIP3 H260159 2.338 8.764 1.000 0.9657 -1.4158 1.2350 34529TIP3 OH260160 1.841 1.849 10.291 -1.0620 -0.6489 -0.9507 34529TIP3 H160161 1.776 1.850 10.361 -0.1423 0.0758 -0.0774 34529TIP3 H260162 1.797 1.890 10.217 -1.4323 0.3698 -0.1889 34530TIP3 OH260163 6.161 3.911 0.172 0.4614 -0.4912 -0.3855 34530TIP3 H160164 6.216 3.835 0.187 0.5188 -0.1540 1.3067 34530TIP3 H260165 6.197 3.979 0.230 -0.1734 0.5250 -1.1408 34531TIP3 OH260166 7.081 1.984 12.192 0.0269 -0.2188 0.7593 34531TIP3 H160167 7.020 2.056 12.175 -1.7764 -2.1064 -1.3220 34531TIP3 H260168 7.167 2.027 12.199 -1.0044 2.1426 0.0117 34532TIP3 OH260169 7.887 5.167 3.505 0.5231 -0.0281 0.2264 34532TIP3 H160170 7.959 5.153 3.567 0.6331 -0.1005 0.0846 34532TIP3 H260171 7.877 5.082 3.462 -0.8457 -0.5450 1.4958 34533TIP3 OH260172 8.663 11.776 9.768 -0.5619 0.6497 -0.3576 34533TIP3 H160173 8.573 11.801 9.790 0.3876 2.5127 1.8806 34533TIP3 H260174 8.685 11.831 9.693 -0.4831 2.2704 0.7806 34534TIP3 OH260175 0.772 11.617 10.826 -0.0340 0.2988 -0.3353 34534TIP3 H160176 0.781 11.707 10.856 -0.2102 0.1120 0.2753 34534TIP3 H260177 0.861 11.582 10.829 -0.1247 0.1302 0.4459 34535TIP3 OH260178 8.735 2.773 1.128 0.0233 0.4476 0.2767 34535TIP3 H160179 8.722 2.685 1.094 -0.7237 0.0617 1.4938 34535TIP3 H260180 8.766 2.824 1.053 -0.8863 -0.5220 -0.7863 34536TIP3 OH260181 1.859 9.206 12.105 0.7025 -0.2301 -0.2768 34536TIP3 H160182 1.813 9.289 12.092 3.1354 1.1672 -0.5071 34536TIP3 H260183 1.879 9.203 12.198 2.9222 0.8052 -0.6644 34537TIP3 OH260184 10.387 10.985 9.826 0.3179 -0.8389 0.6622 34537TIP3 H160185 10.443 11.047 9.779 -0.1202 0.8605 2.2677 34537TIP3 H260186 10.434 10.969 9.908 -1.5665 0.8105 2.1606 34538TIP3 OH260187 10.130 6.793 10.198 -0.6023 0.3272 0.4881 34538TIP3 H160188 10.062 6.860 10.196 -1.8526 -0.9205 -0.4909 34538TIP3 H260189 10.132 6.757 10.110 3.4155 2.2557 -0.4490 34539TIP3 OH260190 10.936 7.549 10.631 -0.2647 -0.2140 0.4475 34539TIP3 H160191 10.850 7.517 10.657 0.6417 -1.5491 1.9511 34539TIP3 H260192 10.956 7.501 10.551 -0.0059 -1.5943 1.3050 34540TIP3 OH260193 10.461 10.635 10.796 -0.6140 0.9134 0.0454 34540TIP3 H160194 10.507 10.580 10.732 0.2493 1.1246 0.4684 34540TIP3 H260195 10.370 10.635 10.767 -0.3320 0.5502 -0.8580 34541TIP3 OH260196 8.653 0.988 3.502 0.5612 0.2412 0.2207 34541TIP3 H160197 8.615 0.937 3.574 -1.3632 0.5426 -0.5180 34541TIP3 H260198 8.738 1.017 3.536 0.8556 -1.7778 1.3805 34542TIP3 OH260199 6.601 4.343 10.710 0.1498 0.8519 0.6818 34542TIP3 H160200 6.692 4.363 10.734 0.3526 0.3843 0.3196 34542TIP3 H260201 6.565 4.301 10.788 0.5726 0.0492 0.4544 34543TIP3 OH260202 7.212 8.180 3.650 -0.2764 0.1826 0.2879 34543TIP3 H160203 7.200 8.210 3.560 -0.3905 -1.0535 -0.1338 34543TIP3 H260204 7.234 8.259 3.699 -0.1947 0.8764 -0.8267 34544TIP3 OH260205 7.513 4.010 1.618 0.0863 0.4339 -0.0921 34544TIP3 H160206 7.432 4.061 1.622 0.1368 0.5948 -0.9953 34544TIP3 H260207 7.582 4.076 1.621 0.1450 0.5237 -2.2600 34545TIP3 OH260208 8.722 8.455 4.213 0.0381 -0.5678 -0.2868 34545TIP3 H160209 8.702 8.549 4.207 -0.8717 -0.8047 -1.1626 34545TIP3 H260210 8.650 8.419 4.264 0.0583 -0.8883 -0.4831 34546TIP3 OH260211 10.848 1.598 3.960 0.2561 0.2237 -0.1737 34546TIP3 H160212 10.851 1.523 4.018 -0.9085 1.4675 1.5927 34546TIP3 H260213 10.789 1.571 3.889 1.0814 -1.0399 -0.4107 34547TIP3 OH260214 7.718 0.639 0.227 -0.4748 0.1883 -0.6536 34547TIP3 H160215 7.804 0.665 0.260 -0.9975 0.7583 0.3307 34547TIP3 H260216 7.715 0.673 0.138 0.4296 -0.1050 -0.8060 34548TIP3 OH260217 6.233 3.732 3.000 -0.3305 0.1536 -0.0425 34548TIP3 H160218 6.290 3.798 2.960 0.4069 -0.2090 0.3869 34548TIP3 H260219 6.251 3.652 2.951 -1.0461 0.2104 -0.4049 34549TIP3 OH260220 5.727 1.114 3.935 0.5503 0.4753 -0.0931 34549TIP3 H160221 5.655 1.167 3.902 0.2034 -0.7371 -1.3779 34549TIP3 H260222 5.686 1.039 3.978 1.0264 -0.1893 -0.7692 34550TIP3 OH260223 10.246 6.817 12.840 0.5927 -0.1603 0.5573 34550TIP3 H160224 10.228 6.747 12.903 -0.4172 -0.5642 -0.1602 34550TIP3 H260225 10.262 6.772 12.757 0.3974 0.4333 0.1857 34551TIP3 OH260226 5.037 3.596 10.712 -0.3009 -0.3275 0.5335 34551TIP3 H160227 5.031 3.522 10.773 0.6398 -0.5389 0.3820 34551TIP3 H260228 4.950 3.636 10.715 -0.3705 -0.5363 1.7580 34552TIP3 OH260229 0.442 5.926 1.572 0.5530 0.0552 0.0393 34552TIP3 H160230 0.412 5.842 1.606 2.9008 -0.6475 0.6053 34552TIP3 H260231 0.481 5.970 1.648 0.5968 1.0528 -0.5403 34553TIP3 OH260232 9.556 7.996 4.298 -0.3194 -0.1812 0.2986 34553TIP3 H160233 9.584 8.088 4.297 0.0284 -0.2894 -0.7091 34553TIP3 H260234 9.477 7.996 4.352 -0.2699 0.6880 0.3926 34554TIP3 OH260235 2.708 3.879 1.991 -0.3908 0.6869 0.2726 34554TIP3 H160236 2.778 3.942 2.001 -1.0064 0.9882 3.6191 34554TIP3 H260237 2.628 3.929 2.004 -1.1350 -0.1589 -0.7716 34555TIP3 OH260238 5.040 8.138 3.707 0.0161 0.0805 -0.2637 34555TIP3 H160239 5.005 8.146 3.796 -0.1895 -0.3632 -0.3009 34555TIP3 H260240 5.021 8.223 3.666 2.5395 1.3398 0.9330 34556TIP3 OH260241 0.531 4.087 8.360 -0.2409 0.2707 0.3376 34556TIP3 H160242 0.536 4.085 8.456 0.8719 -0.5773 0.2877 34556TIP3 H260243 0.545 4.179 8.338 -0.4043 0.4590 0.9846 34557TIP3 OH260244 5.559 1.308 0.524 0.3673 0.1041 -0.2118 34557TIP3 H160245 5.467 1.323 0.544 -0.1725 -1.9012 -0.9445 34557TIP3 H260246 5.564 1.310 0.429 0.9145 -0.6106 -0.2077 34558TIP3 OH260247 4.539 11.458 3.816 -0.3296 -0.2155 -0.2850 34558TIP3 H160248 4.605 11.525 3.797 -0.7308 0.3562 0.3061 34558TIP3 H260249 4.472 11.470 3.749 0.3043 -1.0147 -1.0919 34559TIP3 OH260250 1.987 7.218 10.952 -0.0221 -0.1110 -0.3651 34559TIP3 H160251 1.923 7.195 11.020 1.1722 -0.9814 0.5137 34559TIP3 H260252 2.057 7.154 10.963 1.7466 1.7453 -0.2830 34560TIP3 OH260253 0.124 9.489 11.857 -0.3765 -0.4090 -0.6642 34560TIP3 H160254 0.118 9.543 11.778 1.3852 1.9062 0.6328 34560TIP3 H260255 0.034 9.488 11.892 -1.0895 -1.1115 -2.4000 34561TIP3 OH260256 10.935 1.710 0.162 0.1068 0.1838 0.0673 34561TIP3 H160257 10.861 1.649 0.164 -0.8606 1.2518 -1.3966 34561TIP3 H260258 10.896 1.795 0.186 0.7581 0.8262 -1.0731 34562TIP3 OH260259 9.832 4.231 12.746 -0.3026 -0.0227 0.1354 34562TIP3 H160260 9.797 4.158 12.796 0.0569 -1.0648 -1.0839 34562TIP3 H260261 9.920 4.245 12.781 -1.0808 1.2215 1.7641 34563TIP3 OH260262 4.574 2.574 9.701 0.0499 -1.1991 0.3396 34563TIP3 H160263 4.655 2.620 9.723 -0.5250 0.4139 -0.7415 34563TIP3 H260264 4.506 2.640 9.709 -0.9799 -2.1778 -0.0950 34564TIP3 OH260265 1.890 10.459 13.165 0.1611 0.6628 -0.0580 34564TIP3 H160266 1.845 10.482 13.084 0.1936 0.9139 -0.0058 34564TIP3 H260267 1.983 10.461 13.142 0.1476 -0.0398 -0.2139 34565TIP3 OH260268 6.265 4.956 10.161 -0.2607 0.2300 -0.4559 34565TIP3 H160269 6.361 4.954 10.155 -0.0498 0.7612 1.7092 34565TIP3 H260270 6.245 5.045 10.191 -1.4814 0.2263 -1.1928 34566TIP3 OH260271 9.469 3.266 2.900 0.2154 -0.0470 -0.2178 34566TIP3 H160272 9.443 3.276 2.808 0.1721 1.4359 -0.0729 34566TIP3 H260273 9.393 3.226 2.942 -0.6726 1.3343 -0.4211 34567TIP3 OH260274 6.474 2.511 9.150 0.2843 0.0717 -0.1437 34567TIP3 H160275 6.427 2.438 9.110 -3.4442 2.4379 -0.6792 34567TIP3 H260276 6.498 2.567 9.076 -0.0018 0.9837 0.4353 34568TIP3 OH260277 2.778 5.338 3.088 -0.2977 -0.7542 -0.4713 34568TIP3 H160278 2.723 5.416 3.081 -0.7560 -0.7012 2.4647 34568TIP3 H260279 2.722 5.266 3.059 -1.0477 -0.3795 0.0273 34569TIP3 OH260280 6.759 5.875 10.103 0.5057 -0.1574 -0.3558 34569TIP3 H160281 6.827 5.926 10.060 0.8088 -1.4184 -1.4391 34569TIP3 H260282 6.678 5.924 10.086 1.1589 1.7135 1.5229 34570TIP3 OH260283 8.806 8.403 12.708 -0.4895 -0.5322 -0.6079 34570TIP3 H160284 8.722 8.356 12.709 -0.8468 0.0977 0.6177 34570TIP3 H260285 8.822 8.425 12.799 -0.3675 1.7674 -1.1238 34571TIP3 OH260286 11.666 7.189 11.082 -0.3130 -0.4396 -0.4183 34571TIP3 H160287 11.699 7.272 11.117 1.3797 -0.4484 -1.8412 34571TIP3 H260288 11.661 7.132 11.158 1.8418 -0.0323 0.0983 34572TIP3 OH260289 5.156 1.029 11.104 0.0923 0.3139 -0.0033 34572TIP3 H160290 5.101 1.006 11.179 0.7153 0.5211 0.5258 34572TIP3 H260291 5.245 1.010 11.133 0.2289 -1.3551 -1.3198 34573TIP3 OH260292 11.506 2.654 9.275 0.3667 -0.3908 0.0336 34573TIP3 H160293 11.433 2.648 9.213 -2.0221 -3.7323 2.7983 34573TIP3 H260294 11.483 2.727 9.332 0.6889 0.3614 -0.7805 34574TIP3 OH260295 2.355 5.544 0.062 -0.4130 0.1427 -0.2270 34574TIP3 H160296 2.444 5.544 0.096 -0.2324 1.4758 -0.6477 34574TIP3 H260297 2.302 5.511 0.134 0.1123 1.7422 0.9657 34575TIP3 OH260298 11.022 4.047 13.060 -0.3252 -0.9366 0.3678 34575TIP3 H160299 10.995 4.135 13.085 -0.7173 -0.4816 -1.5319 34575TIP3 H260300 11.117 4.053 13.050 -0.5473 -0.1880 -1.6358 34576TIP3 OH260301 4.379 3.371 13.062 0.4520 0.0334 -0.3743 34576TIP3 H160302 4.418 3.418 12.988 0.1046 1.3507 0.2510 34576TIP3 H260303 4.432 3.398 13.137 -1.6907 2.0197 0.5276 34577TIP3 OH260304 4.898 4.342 1.665 -0.0277 0.4672 -0.4047 34577TIP3 H160305 4.930 4.253 1.679 -1.0284 0.0356 -0.8028 34577TIP3 H260306 4.826 4.352 1.728 -1.1067 0.3481 -1.5755 34578TIP3 OH260307 2.620 7.990 10.751 -0.4643 0.3487 0.2938 34578TIP3 H160308 2.645 8.076 10.786 -1.0503 0.1883 1.1156 34578TIP3 H260309 2.628 8.001 10.656 1.6319 0.6313 0.4514 34579TIP3 OH260310 5.236 10.499 0.021 -0.0092 0.4137 0.2946 34579TIP3 H160311 5.287 10.562 0.073 0.0956 -1.4667 2.6947 34579TIP3 H260312 5.296 10.425 0.009 -1.2001 -0.6342 0.5963 34580TIP3 OH260313 6.231 3.246 4.964 0.2666 -0.7295 0.7031 34580TIP3 H160314 6.312 3.284 4.930 -0.7431 0.2703 -0.7766 34580TIP3 H260315 6.248 3.152 4.969 0.5884 -0.9900 -2.6589 34581TIP3 OH260316 8.616 3.437 1.632 0.0840 -0.4068 0.0665 34581TIP3 H160317 8.659 3.520 1.610 0.6568 0.0233 2.5212 34581TIP3 H260318 8.684 3.371 1.618 0.4621 -0.1412 0.6202 34582TIP3 OH260319 8.799 3.035 1.024 -0.3550 0.1110 0.5157 34582TIP3 H160320 8.786 3.043 0.930 -2.4595 -0.6924 0.6955 34582TIP3 H260321 8.865 3.101 1.045 -1.0318 1.4226 -1.2720 34583TIP3 OH260322 9.123 2.780 9.053 -0.0508 -0.3331 -0.4920 34583TIP3 H160323 9.133 2.715 9.123 0.8957 -1.0150 -1.2324 34583TIP3 H260324 9.038 2.760 9.014 -0.6451 0.1365 0.5345 34584TIP3 OH260325 7.897 5.920 3.340 0.4727 -0.0298 -0.0091 34584TIP3 H160326 7.909 5.825 3.342 0.9158 0.0053 -0.7311 34584TIP3 H260327 7.873 5.943 3.430 0.9009 -0.7574 0.3001 34585TIP3 OH260328 11.113 10.677 11.046 0.2099 0.0994 -0.1229 34585TIP3 H160329 11.051 10.724 10.990 1.0215 0.8524 -0.4206 34585TIP3 H260330 11.085 10.586 11.043 -0.2239 0.2513 -1.1441 34586TIP3 OH260331 10.715 4.879 10.923 0.4317 0.1348 0.1908 34586TIP3 H160332 10.811 4.879 10.924 0.6530 -0.7207 -3.6510 34586TIP3 H260333 10.691 4.970 10.940 2.1370 0.9360 -1.3467 34587TIP3 OH260334 7.248 0.541 11.371 -0.2308 0.1919 0.3504 34587TIP3 H160335 7.217 0.589 11.448 1.0473 1.0180 0.3695 34587TIP3 H260336 7.277 0.609 11.311 -0.2314 -0.4980 -0.4428 34588TIP3 OH260337 1.020 0.986 4.043 -0.3573 -0.9331 0.4555 34588TIP3 H160338 1.079 0.922 4.083 0.6238 0.4342 1.2696 34588TIP3 H260339 1.042 0.985 3.950 -1.3159 -2.7416 0.2003 34589TIP3 OH260340 8.653 9.742 1.085 -0.5046 -0.0273 -0.2883 34589TIP3 H160341 8.718 9.786 1.141 0.4499 -0.1248 -1.2767 34589TIP3 H260342 8.574 9.737 1.139 0.4216 -0.2574 1.1094 34590TIP3 OH260343 6.741 0.145 3.730 -0.1385 -0.1448 -0.2427 34590TIP3 H160344 6.723 0.131 3.823 -1.1981 -0.2811 -0.4615 34590TIP3 H260345 6.799 0.072 3.705 -0.8028 -0.7790 0.0359 34591TIP3 OH260346 6.482 2.582 1.968 0.1944 0.2069 0.2593 34591TIP3 H160347 6.487 2.612 2.059 1.7656 2.3580 -0.4565 34591TIP3 H260348 6.569 2.600 1.932 -0.8316 0.8482 -2.1020 34592TIP3 OH260349 10.567 8.087 7.594 0.6814 -0.8424 -0.4900 34592TIP3 H160350 10.486 8.137 7.598 1.6494 0.6930 0.8074 34592TIP3 H260351 10.554 8.014 7.655 0.2899 -0.5807 -0.2621 34593TIP3 OH260352 8.395 9.668 3.284 0.5065 -0.1495 -0.4809 34593TIP3 H160353 8.323 9.612 3.313 0.7658 -0.8059 -1.0789 34593TIP3 H260354 8.456 9.608 3.241 1.2364 0.4558 -0.2977 34594TIP3 OH260355 9.310 5.013 3.936 -0.1992 0.3346 -0.1648 34594TIP3 H160356 9.242 4.971 3.884 -0.0639 1.2807 -1.1527 34594TIP3 H260357 9.318 4.959 4.014 1.8200 -3.0471 -2.4687 34595TIP3 OH260358 2.416 9.767 10.149 0.2888 -0.1471 0.0007 34595TIP3 H160359 2.372 9.765 10.234 -0.7700 1.8315 -0.4313 34595TIP3 H260360 2.497 9.718 10.162 -1.6679 -3.4297 1.0047 34596TIP3 OH260361 10.650 4.772 10.043 -0.5620 0.6387 0.1300 34596TIP3 H160362 10.631 4.715 9.968 -1.3891 2.3636 -1.0545 34596TIP3 H260363 10.619 4.859 10.015 1.0814 1.7855 1.6343 34597TIP3 OH260364 7.773 4.150 12.650 1.1111 0.0457 -0.1032 34597TIP3 H160365 7.742 4.080 12.593 0.3789 1.7830 -1.9694 34597TIP3 H260366 7.695 4.178 12.698 1.1451 0.3743 -0.2411 34598TIP3 OH260367 5.671 11.122 10.494 0.1151 0.0912 -0.1898 34598TIP3 H160368 5.616 11.182 10.544 -0.7311 -1.4416 0.7703 34598TIP3 H260369 5.635 11.126 10.405 -2.1616 -1.5153 0.5863 34599TIP3 OH260370 8.146 6.107 1.272 0.7513 0.3103 0.1712 34599TIP3 H160371 8.214 6.042 1.290 -0.4309 -1.5599 -1.6373 34599TIP3 H260372 8.190 6.191 1.277 2.6299 -0.6785 1.3837 34600TIP3 OH260373 11.094 1.035 8.291 0.3461 -0.5620 -0.5351 34600TIP3 H160374 11.110 1.070 8.379 0.1868 0.6558 -0.9592 34600TIP3 H260375 11.065 0.945 8.306 0.3468 -0.3914 0.6612 34601TIP3 OH260376 6.506 0.841 11.209 0.3170 0.2721 0.2382 34601TIP3 H160377 6.574 0.815 11.147 -0.9227 -2.0326 -0.2790 34601TIP3 H260378 6.518 0.783 11.284 -0.0556 0.9763 0.8548 34602TIP3 OH260379 5.668 8.154 10.324 -0.1754 0.0992 0.2868 34602TIP3 H160380 5.652 8.185 10.235 -0.0117 0.4504 0.3774 34602TIP3 H260381 5.612 8.208 10.379 -0.7949 -0.5851 0.3360 34603TIP3 OH260382 8.715 9.088 0.231 -0.2145 0.5917 0.5208 34603TIP3 H160383 8.809 9.069 0.238 -0.3155 -0.0044 0.2728 34603TIP3 H260384 8.712 9.174 0.189 0.2598 1.5444 2.3345 34604TIP3 OH260385 5.283 11.653 4.314 -0.2489 -0.4852 0.2636 34604TIP3 H160386 5.376 11.638 4.329 0.3212 2.5289 0.5184 34604TIP3 H260387 5.250 11.683 4.399 -1.1121 -0.1610 -0.1738 34605TIP3 OH260388 11.621 2.528 3.431 0.2059 -0.1456 0.4120 34605TIP3 H160389 11.565 2.587 3.380 0.6224 -1.3892 -1.5926 34605TIP3 H260390 11.709 2.545 3.400 0.8638 0.8275 2.5881 34606TIP3 OH260391 0.683 3.876 2.379 -0.1791 -0.0518 0.4327 34606TIP3 H160392 0.703 3.875 2.285 0.0918 0.8361 0.4766 34606TIP3 H260393 0.769 3.881 2.422 -0.3519 1.2399 0.6780 34607TIP3 OH260394 3.707 9.470 12.565 -0.3070 -0.3385 0.2973 34607TIP3 H160395 3.694 9.538 12.499 2.6162 -0.3586 -0.4104 34607TIP3 H260396 3.623 9.424 12.567 -1.2829 1.1887 -1.6337 34608TIP3 OH260397 5.033 10.722 11.189 -0.1169 0.4309 0.2488 34608TIP3 H160398 5.077 10.641 11.164 -0.3760 0.0524 0.9845 34608TIP3 H260399 5.101 10.774 11.233 -0.4139 -0.2043 1.4923 34609TIP3 OH260400 9.405 7.497 11.777 0.5071 -0.1722 0.2409 34609TIP3 H160401 9.475 7.520 11.839 -0.1927 1.7551 0.3854 34609TIP3 H260402 9.419 7.554 11.702 -0.3628 -0.4501 -0.1462 34610TIP3 OH260403 10.093 3.750 2.067 0.0287 0.0432 0.0968 34610TIP3 H160404 10.017 3.725 2.015 -0.1102 -0.8731 0.7165 34610TIP3 H260405 10.057 3.786 2.148 0.2390 -1.1734 0.7493 34611TIP3 OH260406 9.759 1.497 13.128 0.0377 -0.7897 -0.6594 34611TIP3 H160407 9.807 1.558 13.185 -0.2038 -0.8745 -0.3585 34611TIP3 H260408 9.800 1.412 13.144 -0.4967 -0.9507 -0.0464 34612TIP3 OH260409 9.960 8.014 0.131 -0.6963 0.4113 -0.2349 34612TIP3 H160410 9.957 8.059 0.216 1.4803 2.6499 -1.2257 34612TIP3 H260411 9.960 8.085 0.067 0.2946 -1.1340 -2.0251 34613TIP3 OH260412 6.004 9.072 4.309 -0.2246 -0.3050 -0.4773 34613TIP3 H160413 5.947 9.016 4.363 2.6935 -1.9781 1.1568 34613TIP3 H260414 6.003 9.156 4.353 -0.8765 -0.5048 -0.0876 34614TIP3 OH260415 10.505 7.221 1.126 -0.3084 0.0086 -0.6136 34614TIP3 H160416 10.596 7.237 1.100 0.0431 0.3897 0.8066 34614TIP3 H260417 10.476 7.151 1.067 0.7498 0.2018 -1.3968 34615TIP3 OH260418 0.398 1.573 11.508 -0.3823 0.0605 -0.0654 34615TIP3 H160419 0.416 1.502 11.446 1.1317 1.0255 -0.7907 34615TIP3 H260420 0.435 1.651 11.466 -1.8486 1.2619 0.7883 34616TIP3 OH260421 11.260 1.931 4.926 0.0879 0.4200 0.0973 34616TIP3 H160422 11.348 1.955 4.895 0.3705 -1.3426 -0.5614 34616TIP3 H260423 11.230 2.009 4.974 1.4852 1.5269 -0.7366 34617TIP3 OH260424 7.279 1.650 8.518 0.0325 -0.0529 0.4299 34617TIP3 H160425 7.363 1.613 8.547 0.2011 0.5297 0.7027 34617TIP3 H260426 7.280 1.739 8.552 -1.4168 -0.5411 1.8933 34618TIP3 OH260427 1.173 6.447 2.582 -0.0822 -0.3078 0.0257 34618TIP3 H160428 1.203 6.529 2.543 0.3801 -0.4890 -0.0041 34618TIP3 H260429 1.149 6.471 2.672 -2.6165 0.4351 -0.7714 34619TIP3 OH260430 9.544 3.129 11.586 -0.0205 0.1720 0.7433 34619TIP3 H160431 9.511 3.165 11.668 1.2026 -3.3972 3.0290 34619TIP3 H260432 9.476 3.069 11.556 -0.7308 1.8772 -1.3487 34620TIP3 OH260433 4.411 2.213 3.826 -0.0383 -0.4107 -0.4548 34620TIP3 H160434 4.440 2.255 3.907 -0.2667 0.0420 -0.6050 34620TIP3 H260435 4.435 2.121 3.837 1.6262 -0.0226 -0.6615 34621TIP3 OH260436 4.695 6.240 10.642 -0.0951 0.2912 -0.4386 34621TIP3 H160437 4.708 6.255 10.736 -1.6867 1.1332 -0.3083 34621TIP3 H260438 4.601 6.223 10.634 0.3190 -1.7133 -1.6636 34622TIP3 OH260439 4.222 1.466 10.114 -0.1245 0.2180 0.5749 34622TIP3 H160440 4.227 1.388 10.169 -5.0346 0.3184 1.6151 34622TIP3 H260441 4.234 1.539 10.174 0.5806 0.2854 0.3518 34623TIP3 OH260442 10.616 7.088 8.396 0.0839 -0.4500 0.2094 34623TIP3 H160443 10.710 7.070 8.404 0.2477 -0.7548 -1.9056 34623TIP3 H260444 10.582 7.015 8.345 -1.8027 -1.5864 2.8487 34624TIP3 OH260445 1.441 5.714 12.031 0.0947 0.1484 -0.3907 34624TIP3 H160446 1.420 5.734 11.940 -2.8995 -0.5908 0.0156 34624TIP3 H260447 1.449 5.800 12.073 4.3110 0.6117 -1.7293 34625TIP3 OH260448 5.056 8.340 1.180 0.1255 -0.0624 -0.1572 34625TIP3 H160449 5.060 8.433 1.200 0.7169 -0.1992 0.4143 34625TIP3 H260450 5.119 8.329 1.108 -1.6195 0.3419 -1.8267 34626TIP3 OH260451 4.648 7.660 0.977 0.3479 0.4628 0.0470 34626TIP3 H160452 4.620 7.571 0.954 -0.5026 0.1974 1.9235 34626TIP3 H260453 4.738 7.650 1.006 0.2987 0.2390 0.1214 34627TIP3 OH260454 2.064 1.929 11.150 0.5629 -0.5298 0.3079 34627TIP3 H160455 2.103 2.006 11.107 -2.3964 0.8510 -0.2001 34627TIP3 H260456 2.111 1.854 11.113 0.3314 0.7953 -2.9957 34628TIP3 OH260457 8.960 1.732 0.775 -0.0906 -0.3286 -0.5093 34628TIP3 H160458 9.049 1.702 0.794 -0.1753 -0.6358 -0.5932 34628TIP3 H260459 8.943 1.798 0.842 0.8236 0.9708 -1.5119 34629TIP3 OH260460 6.925 0.305 10.191 -0.2490 -0.2866 0.1636 34629TIP3 H160461 6.920 0.289 10.285 0.9067 0.4357 0.3831 34629TIP3 H260462 6.916 0.400 10.182 1.7729 -0.0750 -0.2194 34630TIP3 OH260463 9.252 6.474 3.509 -0.6381 0.0250 -0.1106 34630TIP3 H160464 9.242 6.549 3.567 -2.0743 -0.4702 0.3407 34630TIP3 H260465 9.327 6.426 3.543 -0.2237 0.8079 0.1004 34631TIP3 OH260466 8.504 6.235 1.588 -0.4614 0.1105 -0.8003 34631TIP3 H160467 8.440 6.171 1.619 2.6033 -3.2311 -0.8386 34631TIP3 H260468 8.483 6.246 1.495 -0.9775 -0.9380 -0.8237 34632TIP3 OH260469 6.463 5.849 1.803 -0.1657 1.1166 -0.4728 34632TIP3 H160470 6.551 5.836 1.768 0.3557 0.5741 0.9928 34632TIP3 H260471 6.453 5.944 1.808 0.8105 1.1814 0.4902 34633TIP3 OH260472 6.756 5.518 8.714 -0.6380 -0.1169 0.2200 34633TIP3 H160473 6.824 5.460 8.678 1.4272 1.2779 1.5962 34633TIP3 H260474 6.695 5.531 8.642 1.1613 -0.5791 -1.4871 34634TIP3 OH260475 8.075 4.563 3.093 0.6953 -0.5102 -1.3153 34634TIP3 H160476 8.093 4.638 3.150 0.6954 -1.6257 0.2147 34634TIP3 H260477 8.089 4.597 3.005 1.7867 0.9972 -0.6221 34635TIP3 OH260478 8.056 10.504 12.091 0.4513 0.3805 -0.3071 34635TIP3 H160479 8.074 10.488 12.184 0.1775 -0.7797 -0.4431 34635TIP3 H260480 7.967 10.538 12.089 0.2187 -0.2072 -0.1877 34636TIP3 OH260481 4.797 7.399 4.564 0.3476 0.0866 0.0595 34636TIP3 H160482 4.818 7.404 4.470 -0.7715 0.6278 -0.1780 34636TIP3 H260483 4.702 7.385 4.567 0.2626 0.7748 1.1209 34637TIP3 OH260484 0.369 10.798 2.463 -0.1721 0.1536 0.4159 34637TIP3 H160485 0.341 10.848 2.386 0.0243 -0.0426 0.2171 34637TIP3 H260486 0.294 10.801 2.522 -0.4096 0.0949 0.1138 34638TIP3 OH260487 5.614 4.876 12.747 -0.4400 -0.0860 0.3542 34638TIP3 H160488 5.524 4.843 12.753 0.0286 -1.6903 -0.7190 34638TIP3 H260489 5.669 4.798 12.751 0.7320 0.4546 -2.4895 34639TIP3 OH260490 11.086 2.639 1.975 -0.3735 0.5323 -0.1669 34639TIP3 H160491 11.084 2.617 1.881 0.2030 -0.9321 0.1405 34639TIP3 H260492 11.173 2.675 1.989 0.4750 -1.5760 0.2643 34640TIP3 OH260493 8.204 4.708 10.765 0.2168 0.0793 -0.1063 34640TIP3 H160494 8.112 4.702 10.738 -0.0069 -0.6281 0.7635 34640TIP3 H260495 8.252 4.715 10.682 -0.5282 -0.8795 -0.6461 34641TIP3 OH260496 6.917 11.566 3.084 -0.2932 0.2905 -0.0547 34641TIP3 H160497 6.911 11.661 3.075 0.3361 0.3268 -0.1260 34641TIP3 H260498 7.001 11.543 3.043 0.1616 -0.1535 1.0925 34642TIP3 OH260499 8.675 0.644 1.716 -0.7567 -0.2128 0.3973 34642TIP3 H160500 8.714 0.585 1.781 1.3422 0.2459 -0.3520 34642TIP3 H260501 8.665 0.728 1.762 2.3606 0.6259 -0.1883 34643TIP3 OH260502 3.046 5.711 2.822 -0.7353 0.0063 -0.1228 34643TIP3 H160503 2.993 5.669 2.754 -2.5151 0.5234 0.8902 34643TIP3 H260504 3.119 5.651 2.835 -0.2238 -0.0220 -2.5989 34644TIP3 OH260505 3.346 6.054 8.644 0.0274 -0.0926 -0.1580 34644TIP3 H160506 3.427 6.104 8.648 0.6908 -1.2285 1.7300 34644TIP3 H260507 3.362 5.986 8.578 0.7464 -0.4828 0.4015 34645TIP3 OH260508 2.297 10.384 0.090 -0.1495 0.4423 -0.4800 34645TIP3 H160509 2.230 10.319 0.069 0.7488 -0.1282 -1.7421 34645TIP3 H260510 2.250 10.467 0.089 -1.1174 -0.0740 0.1019 34646TIP3 OH260511 1.337 6.865 13.054 0.4842 -0.3477 0.3513 34646TIP3 H160512 1.426 6.832 13.045 1.2446 1.7429 -0.3200 34646TIP3 H260513 1.337 6.949 13.007 -1.6976 -0.0464 0.7652 34647TIP3 OH260514 2.077 8.132 12.073 0.3624 -0.6603 -0.0662 34647TIP3 H160515 2.126 8.084 12.140 0.6632 1.6581 1.4759 34647TIP3 H260516 2.138 8.198 12.041 -0.8254 0.3807 -0.2537 34648TIP3 OH260517 8.250 9.896 12.159 -0.1454 0.4649 0.2029 34648TIP3 H160518 8.241 9.847 12.241 -0.2421 -2.1185 -1.2325 34648TIP3 H260519 8.168 9.882 12.113 0.1039 1.4289 -0.5783 34649TIP3 OH260520 9.577 2.833 0.971 0.3124 0.2243 0.1754 34649TIP3 H160521 9.535 2.749 0.988 -0.4264 0.6674 0.5736 34649TIP3 H260522 9.555 2.853 0.880 -1.0136 0.8185 0.6056 34650TIP3 OH260523 6.142 3.701 9.443 -0.0371 -0.4561 -0.3427 34650TIP3 H160524 6.110 3.633 9.384 -0.1041 -1.5030 0.8624 34650TIP3 H260525 6.230 3.672 9.467 1.3352 1.5878 -2.3748 34651TIP3 OH260526 5.899 8.646 4.892 0.3272 -0.2911 0.0784 34651TIP3 H160527 5.804 8.646 4.907 0.3677 0.3886 0.3620 34651TIP3 H260528 5.909 8.618 4.801 -0.1965 0.4391 -0.2104 34652TIP3 OH260529 3.500 6.421 9.345 0.0827 0.1841 -0.8947 34652TIP3 H160530 3.532 6.502 9.306 0.6787 0.4808 0.1682 34652TIP3 H260531 3.525 6.352 9.284 3.6616 0.2549 0.2714 34653TIP3 OH260532 0.791 1.789 12.147 0.0954 -0.7005 -0.3027 34653TIP3 H160533 0.790 1.697 12.121 0.0018 -0.6748 -0.3895 34653TIP3 H260534 0.721 1.797 12.212 1.2146 -1.0625 0.9780 34654TIP3 OH260535 8.437 4.240 2.370 0.1468 -0.4652 0.1794 34654TIP3 H160536 8.391 4.285 2.441 -0.7377 -1.0660 0.0024 34654TIP3 H260537 8.461 4.155 2.407 -0.7146 -0.9624 -0.3571 34655TIP3 OH260538 4.166 3.060 0.639 0.8817 -0.6763 -0.2542 34655TIP3 H160539 4.241 3.086 0.693 0.5719 -1.3666 0.5217 34655TIP3 H260540 4.182 3.103 0.555 -0.2706 3.1889 1.2886 34656TIP3 OH260541 8.170 2.785 10.144 0.0561 0.0833 -0.3167 34656TIP3 H160542 8.230 2.790 10.070 0.3932 1.9803 0.0360 34656TIP3 H260543 8.217 2.731 10.209 -0.3112 -1.7239 -1.4746 34657TIP3 OH260544 8.279 5.858 7.977 0.7005 -0.2594 -0.0732 34657TIP3 H160545 8.236 5.779 7.945 1.1306 -0.1509 -0.9722 34657TIP3 H260546 8.214 5.901 8.032 0.2470 -0.9249 -0.0856 34658TIP3 OH260547 6.661 0.424 2.331 0.2663 -0.3459 -0.9783 34658TIP3 H160548 6.658 0.331 2.353 2.6434 -0.2682 0.0320 34658TIP3 H260549 6.753 0.448 2.343 -0.4714 2.3950 -0.0790 34659TIP3 OH260550 6.421 5.127 11.465 1.0209 -0.1919 0.8324 34659TIP3 H160551 6.511 5.117 11.496 3.2552 1.9330 -3.9430 34659TIP3 H260552 6.412 5.220 11.447 -2.8995 -0.0199 2.6021 34660TIP3 OH260553 5.835 9.301 10.350 0.0028 -0.4272 -0.0679 34660TIP3 H160554 5.807 9.295 10.259 -0.5751 0.5097 0.0365 34660TIP3 H260555 5.806 9.219 10.389 -0.8994 -0.2923 -0.4300 34661TIP3 OH260556 8.236 1.430 0.434 0.1747 0.1868 -0.2182 34661TIP3 H160557 8.284 1.422 0.517 0.4563 -1.9069 -0.5192 34661TIP3 H260558 8.303 1.454 0.370 0.2473 0.2418 -0.1227 34662TIP3 OH260559 4.356 1.950 8.758 0.0150 0.0575 0.0595 34662TIP3 H160560 4.272 1.914 8.787 -1.6806 3.0051 -0.6965 34662TIP3 H260561 4.395 1.987 8.837 -1.3300 2.0245 -0.1020 34663TIP3 OH260562 4.195 7.823 12.520 0.0033 -0.4675 -0.6452 34663TIP3 H160563 4.209 7.814 12.614 1.7605 -0.4547 -0.8575 34663TIP3 H260564 4.101 7.809 12.507 -0.6073 1.3238 1.3021 34664TIP3 OH260565 7.673 4.566 9.952 -0.1806 0.2135 0.2857 34664TIP3 H160566 7.705 4.475 9.957 -1.4243 -0.3134 -0.7270 34664TIP3 H260567 7.593 4.560 9.900 -0.6385 1.8173 0.7539 34665TIP3 OH260568 3.591 11.193 12.308 -0.3888 -0.0993 0.0156 34665TIP3 H160569 3.515 11.139 12.288 -0.0814 -0.5653 0.1028 34665TIP3 H260570 3.583 11.268 12.250 -0.3112 -0.6979 -0.7766 34666TIP3 OH260571 2.934 10.401 9.573 0.1640 -0.6290 0.6635 34666TIP3 H160572 2.961 10.392 9.664 -1.6259 -0.4113 1.2525 34666TIP3 H260573 2.911 10.494 9.564 -0.0199 -0.7271 0.1022 34667TIP3 OH260574 6.816 1.034 10.287 0.7510 -0.0302 -0.5592 34667TIP3 H160575 6.854 1.052 10.372 0.3779 0.1179 -0.4221 34667TIP3 H260576 6.746 1.099 10.277 -2.1135 -2.6200 0.9003 34668TIP3 OH260577 4.596 5.293 10.061 0.3820 0.5202 0.3103 34668TIP3 H160578 4.620 5.292 9.968 0.8877 -0.8440 0.4322 34668TIP3 H260579 4.623 5.207 10.094 -0.9950 0.4626 1.4206 34669TIP3 OH260580 5.179 3.424 0.328 -0.3029 -0.0262 0.0203 34669TIP3 H160581 5.120 3.436 0.403 -0.6349 2.4317 -0.5574 34669TIP3 H260582 5.263 3.402 0.367 -0.7554 -0.0290 1.0411 34670TIP3 OH260583 8.779 1.716 3.122 -0.2987 -0.6071 -0.3969 34670TIP3 H160584 8.793 1.792 3.179 -0.2352 -0.0836 -1.0989 34670TIP3 H260585 8.843 1.651 3.152 1.8983 0.7670 -1.8524 34671TIP3 OH260586 6.385 9.841 2.524 -0.0866 0.2650 -0.8640 34671TIP3 H160587 6.460 9.878 2.477 -0.3002 -0.1742 -1.5579 34671TIP3 H260588 6.365 9.760 2.477 -0.2147 -0.2625 0.0727 34672TIP3 OH260589 5.086 9.673 10.761 -0.0690 0.1993 0.0988 34672TIP3 H160590 5.158 9.677 10.825 1.6485 -1.7585 -1.5601 34672TIP3 H260591 5.124 9.708 10.680 -0.8103 -1.2724 -0.9225 34673TIP3 OH260592 8.481 4.305 0.176 -0.0840 0.4085 0.5633 34673TIP3 H160593 8.438 4.250 0.110 -0.6201 -1.2901 2.2407 34673TIP3 H260594 8.542 4.246 0.220 -1.7663 0.6781 3.4600 34674TIP3 OH260595 8.851 2.818 13.116 -0.3554 -0.6222 -0.0699 34674TIP3 H160596 8.914 2.880 13.081 -0.2475 -0.5072 0.3211 34674TIP3 H260597 8.829 2.761 13.042 1.1335 -1.4471 0.0911 34675TIP3 OH260598 10.802 4.753 2.914 0.1313 0.7744 0.0165 34675TIP3 H160599 10.851 4.766 2.995 -0.3521 -0.1185 0.4702 34675TIP3 H260600 10.735 4.689 2.937 0.3014 0.1291 -1.2250 34676TIP3 OH260601 4.490 7.718 12.651 0.0394 -0.2792 -0.5702 34676TIP3 H160602 4.453 7.637 12.616 -0.0076 -1.0225 1.1022 34676TIP3 H260603 4.514 7.769 12.573 -0.9856 -1.3924 -1.6630 34677TIP3 OH260604 0.488 9.832 2.033 0.7585 0.3415 -0.6216 34677TIP3 H160605 0.415 9.893 2.037 1.1135 0.7037 1.1612 34677TIP3 H260606 0.565 9.887 2.020 1.3554 0.6381 3.0993 34678TIP3 OH260607 9.198 7.049 0.494 0.2312 0.0904 1.0834 34678TIP3 H160608 9.164 6.994 0.423 -1.1139 -0.7989 2.3569 34678TIP3 H260609 9.224 7.130 0.451 -0.5670 -0.4159 -0.4337 34679TIP3 OH260610 2.379 11.551 10.510 -0.1187 -0.0062 -0.2234 34679TIP3 H160611 2.435 11.554 10.588 0.4403 0.1797 -0.6245 34679TIP3 H260612 2.418 11.614 10.449 0.4392 -1.3083 -1.2856 34680TIP3 OH260613 5.820 4.572 2.490 -0.1052 -0.2287 0.5886 34680TIP3 H160614 5.863 4.635 2.548 0.7608 0.5962 -0.8604 34680TIP3 H260615 5.893 4.531 2.442 -0.6091 -2.7177 1.8017 34681TIP3 OH260616 4.271 4.648 12.254 -0.3930 0.1969 0.6223 34681TIP3 H160617 4.254 4.699 12.175 0.2850 -0.3926 0.0748 34681TIP3 H260618 4.185 4.623 12.286 -0.6687 -0.8915 -0.8354 34682TIP3 OH260619 11.229 11.514 2.694 1.1196 0.2280 -0.5652 34682TIP3 H160620 11.216 11.579 2.625 -0.8780 -3.0098 -3.6177 34682TIP3 H260621 11.320 11.484 2.681 1.5537 1.3043 -0.1168 34683TIP3 OH260622 4.858 0.974 9.917 -0.0863 0.8963 -0.1524 34683TIP3 H160623 4.920 0.907 9.946 -1.5658 -0.1520 0.7132 34683TIP3 H260624 4.842 1.028 9.994 2.0326 3.1518 -1.1179 34684TIP3 OH260625 0.267 7.790 10.948 -0.0661 -0.5358 -0.4869 34684TIP3 H160626 0.184 7.763 10.988 0.2694 1.1114 1.4775 34684TIP3 H260627 0.326 7.717 10.964 -0.8397 -1.2825 -0.9602 34685TIP3 OH260628 4.924 4.955 4.036 0.1299 -0.7407 -0.3179 34685TIP3 H160629 4.891 4.910 4.114 -1.2738 -0.3263 -0.6329 34685TIP3 H260630 5.018 4.964 4.051 -0.3227 0.8403 2.1200 34686TIP3 OH260631 10.240 3.053 0.658 -0.1018 0.4253 0.0616 34686TIP3 H160632 10.332 3.029 0.667 -0.4729 -1.6152 -0.9573 34686TIP3 H260633 10.206 2.991 0.593 -2.5929 -0.0623 1.7011 34687TIP3 OH260634 10.562 3.313 3.469 0.2871 0.1011 -0.5337 34687TIP3 H160635 10.557 3.218 3.470 0.4566 0.0931 0.5816 34687TIP3 H260636 10.502 3.339 3.399 -0.8015 -0.7759 0.0382 34688TIP3 OH260637 2.693 3.865 4.205 -0.0104 -0.7249 0.5721 34688TIP3 H160638 2.639 3.843 4.281 0.3652 -0.8086 0.8175 34688TIP3 H260639 2.708 3.959 4.213 -0.0933 -0.7066 0.5187 34689TIP3 OH260640 10.607 1.117 4.441 0.1255 0.7089 -0.9488 34689TIP3 H160641 10.592 1.072 4.524 0.1351 0.0245 -1.3090 34689TIP3 H260642 10.519 1.135 4.408 0.0497 -1.0213 -1.8389 34690TIP3 OH260643 1.548 7.068 10.124 0.4417 0.2387 0.5650 34690TIP3 H160644 1.528 6.999 10.060 0.0455 0.2473 0.6735 34690TIP3 H260645 1.588 7.022 10.198 0.9484 0.2359 0.2898 34691TIP3 OH260646 3.621 9.815 4.229 -0.1746 -0.6276 0.0663 34691TIP3 H160647 3.657 9.800 4.316 -0.6582 -1.5632 0.1267 34691TIP3 H260648 3.616 9.727 4.190 -1.1790 -0.3726 -0.4093 34692TIP3 OH260649 4.705 1.792 12.180 -0.2602 0.2221 -0.2399 34692TIP3 H160650 4.655 1.826 12.105 -0.8866 0.0517 0.0885 34692TIP3 H260651 4.649 1.811 12.256 0.1361 -0.0597 0.1248 34693TIP3 OH260652 10.968 10.142 1.224 0.1397 -0.1890 -0.1215 34693TIP3 H160653 10.918 10.116 1.302 -1.3463 -0.1431 -1.0399 34693TIP3 H260654 10.916 10.112 1.150 1.1166 0.5227 -1.1397 34694TIP3 OH260655 3.515 6.014 10.033 0.4324 -0.7138 0.2979 34694TIP3 H160656 3.601 6.031 10.072 0.5106 1.7371 -0.7616 34694TIP3 H260657 3.479 6.101 10.016 -1.4738 -1.6931 -1.0088 34695TIP3 OH260658 0.217 0.692 8.832 0.1085 0.1618 -0.0256 34695TIP3 H160659 0.266 0.636 8.771 1.1254 1.4355 -0.4321 34695TIP3 H260660 0.276 0.766 8.849 -0.3939 0.1411 2.0542 34696TIP3 OH260661 9.172 7.356 0.988 0.2322 -0.2846 -0.0784 34696TIP3 H160662 9.093 7.408 0.983 0.2808 0.0514 1.7799 34696TIP3 H260663 9.169 7.299 0.911 -1.7100 -0.1576 -0.1420 34697TIP3 OH260664 0.461 0.499 10.166 -0.0219 -0.2806 0.1411 34697TIP3 H160665 0.489 0.526 10.079 -0.4719 0.9902 0.3667 34697TIP3 H260666 0.540 0.502 10.219 -0.0836 0.8118 0.1969 34698TIP3 OH260667 4.869 2.317 13.086 -0.4663 0.8480 -0.4758 34698TIP3 H160668 4.794 2.274 13.127 0.5478 0.4151 1.0377 34698TIP3 H260669 4.855 2.410 13.104 -0.7964 0.7933 -0.4497 34699TIP3 OH260670 5.391 8.678 9.495 0.1701 0.0466 0.2634 34699TIP3 H160671 5.297 8.678 9.512 0.4648 -1.4070 2.2586 34699TIP3 H260672 5.398 8.668 9.400 -1.6790 -0.7070 0.1587 34700TIP3 OH260673 4.288 5.040 9.935 -0.1109 0.1686 0.9042 34700TIP3 H160674 4.323 5.069 9.852 -2.6574 -0.1922 -0.3842 34700TIP3 H260675 4.286 5.118 9.990 2.5647 0.2012 1.0793 34701TIP3 OH260676 2.318 8.111 11.521 -0.5166 0.2824 0.3314 34701TIP3 H160677 2.239 8.162 11.542 0.9893 2.7284 0.5001 34701TIP3 H260678 2.386 8.150 11.575 0.7092 -2.2800 0.7772 34702TIP3 OH260679 7.319 11.822 10.903 0.2591 0.4691 0.9008 34702TIP3 H160680 7.366 11.740 10.920 -2.3019 -1.1021 0.7898 34702TIP3 H260681 7.360 11.856 10.823 0.5266 -1.4110 0.1805 34703TIP3 OH260682 10.673 3.191 10.448 -0.1749 0.0538 0.0024 34703TIP3 H160683 10.733 3.225 10.515 -0.3555 -2.8387 1.7949 34703TIP3 H260684 10.597 3.249 10.453 2.0113 3.4457 -1.9068 34704TIP3 OH260685 11.343 4.278 1.372 -0.0042 0.0693 -0.3244 34704TIP3 H160686 11.353 4.193 1.330 -0.6200 -0.5833 0.7964 34704TIP3 H260687 11.418 4.329 1.342 -0.1212 -0.5434 -1.7403 34705TIP3 OH260688 6.844 3.064 9.270 -0.0551 -0.0789 -0.0001 34705TIP3 H160689 6.796 3.147 9.268 -0.5527 -0.3703 -0.7215 34705TIP3 H260690 6.839 3.035 9.361 1.6759 1.5490 0.6632 34706TIP3 OH260691 6.544 10.093 12.170 0.4702 -0.5095 -0.1769 34706TIP3 H160692 6.600 10.155 12.123 -0.9019 0.4596 -0.5703 34706TIP3 H260693 6.605 10.027 12.204 1.8248 0.4172 -0.7356 34707TIP3 OH260694 8.512 8.978 0.877 0.2554 0.3997 0.3079 34707TIP3 H160695 8.551 8.955 0.962 0.3319 -0.2676 0.0997 34707TIP3 H260696 8.462 9.057 0.895 0.1944 0.2149 1.0018 34708TIP3 OH260697 11.504 8.139 11.030 0.2691 -0.3986 0.0945 34708TIP3 H160698 11.486 8.058 10.983 1.8033 -0.7430 0.0492 34708TIP3 H260699 11.438 8.201 10.998 0.4005 -1.0224 -1.4630 34709TIP3 OH260700 5.686 9.825 2.643 0.0843 -0.2473 0.0186 34709TIP3 H160701 5.671 9.732 2.621 2.0442 -0.6716 0.3396 34709TIP3 H260702 5.656 9.872 2.565 -1.3729 -1.0939 0.0235 34710TIP3 OH260703 10.923 4.422 9.451 0.9195 0.6116 -0.3041 34710TIP3 H160704 11.004 4.406 9.501 2.3216 1.8598 -2.0611 34710TIP3 H260705 10.940 4.385 9.365 -0.6476 0.3476 -0.5251 34711TIP3 OH260706 2.825 1.176 12.205 0.2995 0.3924 0.0755 34711TIP3 H160707 2.840 1.238 12.134 0.2953 -2.2165 -2.4177 34711TIP3 H260708 2.739 1.198 12.239 -0.4001 0.7963 -1.8274 34712TIP3 OH260709 7.237 9.656 10.161 -0.2657 -0.8130 0.2840 34712TIP3 H160710 7.259 9.601 10.236 -0.0114 -1.4171 -0.2253 34712TIP3 H260711 7.257 9.602 10.085 1.2548 0.4589 -0.2604 34713TIP3 OH260712 7.001 2.444 4.810 -0.0225 -0.4614 0.2671 34713TIP3 H160713 6.937 2.478 4.747 -0.5113 0.7679 1.3843 34713TIP3 H260714 7.007 2.351 4.790 -0.4556 -0.1839 -1.3291 34714TIP3 OH260715 8.124 10.018 13.199 0.4644 -0.4502 0.4303 34714TIP3 H160716 8.040 9.982 13.171 -0.4552 0.6291 1.7200 34714TIP3 H260717 8.185 9.992 13.130 -1.4461 1.0906 -1.9968 34715TIP3 OH260718 5.022 1.001 0.806 -0.4288 0.3194 -0.0387 34715TIP3 H160719 4.974 0.925 0.773 -0.2235 -0.1029 0.6105 34715TIP3 H260720 4.964 1.038 0.873 -0.1879 0.2618 0.2053 34716TIP3 OH260721 6.254 1.219 2.530 -0.5864 0.8100 0.1944 34716TIP3 H160722 6.204 1.157 2.584 -0.4168 0.6324 0.1494 34716TIP3 H260723 6.239 1.190 2.440 0.0474 0.4136 0.2114 34717TIP3 OH260724 2.209 4.274 1.189 -0.5320 0.3780 -0.2172 34717TIP3 H160725 2.164 4.343 1.140 -0.7450 -0.4011 -1.1543 34717TIP3 H260726 2.296 4.269 1.151 -0.2762 0.6045 0.3269 34718TIP3 OH260727 2.787 6.478 4.164 -0.5853 -0.6425 -0.1236 34718TIP3 H160728 2.775 6.571 4.147 0.2836 -0.7571 -1.5522 34718TIP3 H260729 2.743 6.463 4.248 -1.9243 0.7647 -0.5168 34719TIP3 OH260730 10.920 0.319 4.632 -0.0509 0.6619 -0.4914 34719TIP3 H160731 10.868 0.240 4.639 2.5085 -1.0076 1.5408 34719TIP3 H260732 10.858 0.390 4.649 -1.8067 -1.1449 1.2123 34720TIP3 OH260733 3.316 0.220 4.270 0.2785 -0.2713 0.3096 34720TIP3 H160734 3.252 0.276 4.314 0.1790 -1.5391 1.8783 34720TIP3 H260735 3.271 0.189 4.191 0.4692 2.0719 -0.7880 34721TIP3 OH260736 1.565 11.323 8.378 0.4197 -0.0166 -0.1294 34721TIP3 H160737 1.548 11.292 8.290 -0.0191 -1.0064 0.2969 34721TIP3 H260738 1.624 11.398 8.366 0.2682 -0.0685 -1.2582 34722TIP3 OH260739 4.978 1.189 8.603 -0.3772 0.1007 0.1016 34722TIP3 H160740 4.900 1.166 8.553 -0.9455 -0.9276 1.3915 34722TIP3 H260741 5.034 1.112 8.599 -0.6369 -0.1888 1.3646 34723TIP3 OH260742 0.407 5.087 11.563 0.0710 -0.2773 0.1450 34723TIP3 H160743 0.313 5.070 11.553 -0.0065 0.2371 -0.0182 34723TIP3 H260744 0.418 5.104 11.657 0.3402 -2.3230 0.5203 34724TIP3 OH260745 10.640 4.257 8.663 -0.2046 0.1499 -0.4337 34724TIP3 H160746 10.713 4.195 8.673 0.6867 1.1126 -0.7759 34724TIP3 H260747 10.563 4.202 8.649 0.3472 -0.9152 0.5648 34725TIP3 OH260748 7.746 5.518 9.186 0.1195 0.0235 0.0128 34725TIP3 H160749 7.676 5.556 9.133 1.0615 0.6766 -0.8121 34725TIP3 H260750 7.707 5.506 9.272 -1.6037 -1.5533 -0.9282 34726TIP3 OH260751 5.106 9.682 2.211 0.0404 0.3757 -0.1408 34726TIP3 H160752 5.147 9.740 2.275 -0.9930 0.0899 0.8188 34726TIP3 H260753 5.080 9.605 2.263 0.0858 -0.3038 -1.1059 34727TIP3 OH260754 8.282 1.230 4.131 -0.1086 0.0623 0.5038 34727TIP3 H160755 8.199 1.206 4.090 0.5367 -2.1481 0.3781 34727TIP3 H260756 8.259 1.249 4.222 -0.7867 -0.3730 0.4279 34728TIP3 OH260757 11.801 10.316 10.835 0.3816 0.0974 -0.6637 34728TIP3 H160758 11.835 10.242 10.784 -0.8543 0.0483 -1.4856 34728TIP3 H260759 11.705 10.306 10.830 0.2270 0.5209 1.0793 34729TIP3 OH260760 4.886 2.865 12.374 -0.2109 0.0717 0.3699 34729TIP3 H160761 4.917 2.839 12.287 1.8002 1.9714 0.4349 34729TIP3 H260762 4.865 2.958 12.364 0.9835 0.5779 2.1261 34730TIP3 OH260763 2.836 2.496 11.197 -0.4115 0.8546 0.1405 34730TIP3 H160764 2.900 2.484 11.268 -0.3185 1.4445 0.1618 34730TIP3 H260765 2.751 2.482 11.238 -0.3798 1.5741 0.4565 34731TIP3 OH260766 6.599 5.056 2.177 -0.3173 -0.4683 0.1657 34731TIP3 H160767 6.613 4.962 2.176 0.2394 -0.4136 1.1985 34731TIP3 H260768 6.664 5.091 2.116 -0.7017 -0.7632 -0.4200 34732TIP3 OH260769 9.333 1.227 0.323 0.0754 0.3058 -0.4886 34732TIP3 H160770 9.413 1.219 0.376 0.1051 0.8295 -0.4500 34732TIP3 H260771 9.279 1.291 0.370 0.2218 0.9925 -1.2394 34733TIP3 OH260772 3.842 4.168 10.257 -1.1808 0.0632 -0.3397 34733TIP3 H160773 3.766 4.156 10.314 -0.7271 -0.3729 0.1847 34733TIP3 H260774 3.858 4.081 10.219 0.4108 -0.4152 1.2910 34734TIP3 OH260775 11.245 9.035 7.942 0.1973 -0.2182 0.3412 34734TIP3 H160776 11.268 8.945 7.919 1.7224 0.4033 -0.7962 34734TIP3 H260777 11.263 9.085 7.862 -0.0104 1.1836 1.1470 34735TIP3 OH260778 8.578 2.703 9.805 -0.1767 -0.9432 0.6129 34735TIP3 H160779 8.599 2.747 9.723 0.1536 0.3166 1.3504 34735TIP3 H260780 8.657 2.653 9.827 0.4783 0.2925 1.1458 34736TIP3 OH260781 6.583 4.135 4.163 -0.3099 -0.1265 -0.1201 34736TIP3 H160782 6.652 4.069 4.158 -0.7593 -0.6165 0.0604 34736TIP3 H260783 6.534 4.125 4.082 -0.0431 0.3611 -0.3405 34737TIP3 OH260784 8.756 7.478 12.304 -0.0454 0.4757 0.5917 34737TIP3 H160785 8.798 7.564 12.306 -0.6214 0.7636 0.6935 34737TIP3 H260786 8.812 7.423 12.359 2.8268 -0.4452 -2.9154 34738TIP3 OH260787 8.504 10.054 2.907 0.2882 0.2013 -0.1385 34738TIP3 H160788 8.475 10.110 2.979 0.8646 0.8679 -0.4198 34738TIP3 H260789 8.430 10.055 2.846 0.3592 0.7991 -0.2218 34739TIP3 OH260790 8.966 11.392 12.252 -0.5458 -0.7288 0.5380 34739TIP3 H160791 9.036 11.458 12.249 0.3642 -1.6954 -2.0727 34739TIP3 H260792 9.006 11.317 12.296 -0.3324 -0.8255 0.1880 34740TIP3 OH260793 0.251 10.672 11.099 -0.5374 -0.2880 0.6915 34740TIP3 H160794 0.185 10.608 11.072 0.3903 -0.9394 -0.1257 34740TIP3 H260795 0.203 10.753 11.113 -1.6579 -1.0151 1.1755 34741TIP3 OH260796 10.524 11.212 12.067 0.0328 0.3702 -0.0406 34741TIP3 H160797 10.474 11.184 12.144 -0.7688 2.7617 0.3908 34741TIP3 H260798 10.458 11.233 12.001 0.6763 -0.6613 -1.0536 34742TIP3 OH260799 2.936 11.739 1.541 -0.4582 -0.0382 -0.1697 34742TIP3 H160800 2.870 11.701 1.598 -0.7305 0.0006 -0.4573 34742TIP3 H260801 2.970 11.814 1.590 -1.0408 0.2927 -0.2673 34743TIP3 OH260802 4.056 9.127 9.769 -0.4587 0.4844 -0.2363 34743TIP3 H160803 4.076 9.168 9.685 0.5347 -2.4943 -1.5702 34743TIP3 H260804 4.113 9.050 9.773 -0.8215 0.2364 2.9764 34744TIP3 OH260805 6.789 5.274 3.436 0.3390 0.1872 -0.5242 34744TIP3 H160806 6.881 5.299 3.428 0.4373 0.7806 1.7311 34744TIP3 H260807 6.780 5.245 3.527 -1.6639 -0.0477 -0.7590 34745TIP3 OH260808 1.223 8.228 1.130 -0.0345 -0.0063 0.4529 34745TIP3 H160809 1.174 8.165 1.184 -1.0851 0.2682 -0.1569 34745TIP3 H260810 1.158 8.291 1.101 0.8701 0.9298 0.4075 34746TIP3 OH260811 4.432 0.129 12.344 -0.4935 0.1703 0.3552 34746TIP3 H160812 4.340 0.153 12.332 -0.8124 -0.6904 1.0156 34746TIP3 H260813 4.430 0.042 12.384 0.6190 -0.0652 -0.0557 34747TIP3 OH260814 9.606 0.140 1.111 0.1713 -0.2871 0.6529 34747TIP3 H160815 9.678 0.087 1.146 0.1137 -2.1555 -1.7190 34747TIP3 H260816 9.647 0.194 1.044 -0.3659 -0.0889 0.4813 34748TIP3 OH260817 3.318 2.751 11.628 -0.1293 0.2594 0.2636 34748TIP3 H160818 3.338 2.845 11.624 0.2173 0.2153 0.8718 34748TIP3 H260819 3.325 2.729 11.721 -0.0073 -0.4113 0.0982 34749TIP3 OH260820 6.548 6.791 4.114 0.1454 -0.6051 -0.3939 34749TIP3 H160821 6.554 6.848 4.038 -0.0577 0.2363 0.2021 34749TIP3 H260822 6.470 6.737 4.098 -0.0414 -0.2539 -0.6620 34750TIP3 OH260823 3.738 6.177 10.821 0.2032 0.3818 -0.1252 34750TIP3 H160824 3.807 6.213 10.877 1.0852 -0.1543 -0.8245 34750TIP3 H260825 3.692 6.253 10.787 -0.2472 0.7108 1.2031 34751TIP3 OH260826 10.618 10.780 10.948 0.3894 -0.4775 0.2191 34751TIP3 H160827 10.569 10.716 10.897 0.8328 0.3008 -1.2494 34751TIP3 H260828 10.654 10.730 11.022 0.1490 -1.7507 -0.4999 34752TIP3 OH260829 2.700 0.302 0.742 -0.2198 -0.4339 0.0922 34752TIP3 H160830 2.639 0.362 0.700 -0.0793 -0.5003 -0.2080 34752TIP3 H260831 2.645 0.244 0.794 -0.5929 -1.6374 -1.5547 34753TIP3 OH260832 11.490 9.727 8.883 -0.4937 -0.0347 0.2323 34753TIP3 H160833 11.439 9.711 8.804 -1.1912 0.8887 0.4781 34753TIP3 H260834 11.480 9.648 8.935 -1.0593 -0.1558 -0.0583 34754TIP3 OH260835 3.766 11.317 4.609 0.5985 -0.4937 -0.2209 34754TIP3 H160836 3.835 11.309 4.675 -1.2451 -0.9306 1.7711 34754TIP3 H260837 3.687 11.337 4.659 -0.8068 -0.2612 -2.3826 34755TIP3 OH260838 7.544 8.597 10.679 -0.2451 0.5277 0.4034 34755TIP3 H160839 7.458 8.638 10.686 0.2009 1.5787 -0.0292 34755TIP3 H260840 7.549 8.538 10.753 -1.3486 0.4461 0.4200 34756TIP3 OH260841 10.881 1.552 4.502 -0.4222 -0.2643 0.0253 34756TIP3 H160842 10.966 1.508 4.507 -0.5127 -0.9192 -2.6209 34756TIP3 H260843 10.818 1.481 4.489 -0.9940 0.3927 -0.9169 34757TIP3 OH260844 2.499 4.960 1.470 0.8669 -0.2480 0.0825 34757TIP3 H160845 2.585 4.936 1.505 0.5405 -1.4003 0.1482 34757TIP3 H260846 2.454 5.002 1.543 1.6709 1.1660 -0.2053 34758TIP3 OH260847 5.604 8.625 11.898 -0.0969 -0.8402 0.1848 34758TIP3 H160848 5.616 8.702 11.843 -2.5462 -0.9317 -0.5966 34758TIP3 H260849 5.646 8.554 11.850 -0.1511 -0.4742 -0.4155 34759TIP3 OH260850 0.840 3.393 13.126 -0.4395 -0.1153 0.0380 34759TIP3 H160851 0.829 3.298 13.132 -0.8079 0.0104 2.0758 34759TIP3 H260852 0.756 3.426 13.097 -0.1862 -0.4230 -1.0884 34760TIP3 OH260853 3.881 6.023 2.127 0.3588 0.1982 0.6044 34760TIP3 H160854 3.947 6.005 2.194 0.4839 1.3249 0.8132 34760TIP3 H260855 3.848 5.937 2.101 1.7297 -0.3721 0.6775 34761TIP3 OH260856 5.239 11.286 2.815 -0.2369 0.2675 -0.0189 34761TIP3 H160857 5.273 11.360 2.766 -1.0288 1.2003 0.8056 34761TIP3 H260858 5.265 11.209 2.764 1.9635 0.9931 -0.0955 34762TIP3 OH260859 1.066 10.832 11.126 -0.4594 0.2472 -0.0834 34762TIP3 H160860 1.100 10.848 11.038 -1.0246 -0.8223 -0.5158 34762TIP3 H260861 1.125 10.879 11.183 1.1415 -0.6852 -0.8921 34763TIP3 OH260862 10.694 3.626 2.920 0.1590 0.1025 0.2625 34763TIP3 H160863 10.748 3.591 2.990 2.4012 1.0541 -0.9086 34763TIP3 H260864 10.716 3.574 2.844 -0.2082 0.8287 -0.3600 34764TIP3 OH260865 8.990 9.202 1.994 -0.7050 -0.1190 -0.0040 34764TIP3 H160866 9.046 9.182 1.920 3.2789 0.3814 2.5800 34764TIP3 H260867 8.930 9.127 2.000 0.3015 -1.1987 -2.3508 34765TIP3 OH260868 1.082 10.100 10.801 -0.0363 -0.1567 0.2207 34765TIP3 H160869 1.088 10.165 10.730 1.0165 -0.3492 0.1215 34765TIP3 H260870 1.006 10.127 10.852 -0.1052 0.6693 -0.3056 34766TIP3 OH260871 5.671 5.212 12.215 0.2460 0.5503 -0.3129 34766TIP3 H160872 5.765 5.221 12.198 0.3137 2.0000 0.6530 34766TIP3 H260873 5.666 5.180 12.305 -0.1932 -0.6506 -0.7459 34767TIP3 OH260874 5.368 8.042 10.896 0.0409 -0.4330 0.0186 34767TIP3 H160875 5.370 7.991 10.978 0.2044 1.6123 1.3692 34767TIP3 H260876 5.457 8.078 10.889 -0.5064 0.9724 0.0225 34768TIP3 OH260877 7.525 5.764 1.596 -0.6795 0.1001 -0.1104 34768TIP3 H160878 7.604 5.798 1.554 -0.5538 -0.8283 -0.6458 34768TIP3 H260879 7.558 5.718 1.673 -0.5740 -1.2748 -0.9516 34769TIP3 OH260880 6.818 11.711 11.433 0.0323 -0.0073 -0.0141 34769TIP3 H160881 6.837 11.618 11.436 3.0784 0.5478 1.8729 34769TIP3 H260882 6.753 11.724 11.503 -1.0056 -0.7633 -0.8055 34770TIP3 OH260883 8.433 6.959 0.214 0.0112 0.2984 -0.6017 34770TIP3 H160884 8.452 7.041 0.168 3.5389 -0.1328 -0.1235 34770TIP3 H260885 8.445 6.892 0.147 0.3962 -0.0324 -0.1999 34771TIP3 OH260886 10.880 2.658 2.129 -0.5964 0.1189 0.0026 34771TIP3 H160887 10.889 2.614 2.214 -1.5691 -2.1321 -0.9588 34771TIP3 H260888 10.965 2.648 2.087 -0.5728 -0.1680 0.1139 34772TIP3 OH260889 9.727 11.158 2.158 0.2691 -0.2268 -0.4954 34772TIP3 H160890 9.741 11.222 2.088 -0.0357 -0.1029 -0.4443 34772TIP3 H260891 9.737 11.209 2.239 -2.3832 0.3413 -0.4274 34773TIP3 OH260892 9.768 1.108 12.335 -0.2122 0.5843 0.0770 34773TIP3 H160893 9.831 1.085 12.267 -1.5169 2.2314 -1.7737 34773TIP3 H260894 9.688 1.062 12.310 -0.3172 -0.0249 1.4009 34774TIP3 OH260895 2.987 5.331 1.576 0.6252 -0.1182 -0.3640 34774TIP3 H160896 2.929 5.270 1.529 1.4105 0.4752 -2.2016 34774TIP3 H260897 2.961 5.417 1.544 2.1414 0.1998 -0.8085 34775TIP3 OH260898 1.498 2.557 12.103 0.0660 -0.1704 -0.3571 34775TIP3 H160899 1.445 2.479 12.085 -0.3819 0.1154 -0.3037 34775TIP3 H260900 1.562 2.529 12.168 -1.1084 -0.1095 0.8783 34776TIP3 OH260901 1.604 10.145 2.198 -0.4289 -0.0298 -0.1549 34776TIP3 H160902 1.631 10.129 2.288 -1.2421 0.4260 0.1795 34776TIP3 H260903 1.684 10.172 2.153 0.5646 -2.8131 -0.2365 34777TIP3 OH260904 2.116 3.427 2.942 0.3631 -0.0153 -0.3936 34777TIP3 H160905 2.071 3.399 2.862 1.0495 1.2125 -1.2388 34777TIP3 H260906 2.055 3.486 2.984 -0.7355 -1.9897 0.9574 34778TIP3 OH260907 5.973 9.159 9.914 -0.0276 -0.5610 -0.0253 34778TIP3 H160908 5.953 9.242 9.957 -0.7879 -0.8750 0.2409 34778TIP3 H260909 6.068 9.150 9.923 -0.2590 -1.2351 2.7769 34779TIP3 OH260910 2.776 3.563 3.235 -0.1949 0.2798 -0.3352 34779TIP3 H160911 2.711 3.572 3.165 -0.5225 -0.0908 -0.0828 34779TIP3 H260912 2.830 3.641 3.227 -1.1159 0.9536 -0.0907 34780TIP3 OH260913 1.964 11.146 9.212 -0.0645 0.4959 0.1484 34780TIP3 H160914 2.045 11.104 9.241 -0.4653 0.4031 1.1813 34780TIP3 H260915 1.904 11.073 9.196 -0.9245 0.6242 2.4325 34781TIP3 OH260916 4.587 1.070 1.160 -0.1898 -0.3800 0.1421 34781TIP3 H160917 4.548 1.157 1.158 -0.3281 -0.4470 -0.5053 34781TIP3 H260918 4.582 1.040 1.069 0.1265 -0.9420 0.3049 34782TIP3 OH260919 3.639 2.389 0.432 -0.1223 0.4877 -0.4306 34782TIP3 H160920 3.693 2.389 0.511 1.2561 -2.0598 -1.2580 34782TIP3 H260921 3.702 2.392 0.360 -1.2462 0.4847 -1.4441 34783TIP3 OH260922 6.968 11.264 0.092 0.5379 -0.2055 -0.4875 34783TIP3 H160923 6.913 11.339 0.114 2.0915 0.2269 2.4252 34783TIP3 H260924 7.010 11.289 0.009 -0.0562 1.5177 -0.3140 34784TIP3 OH260925 4.725 2.144 4.514 0.2354 -0.7750 0.3114 34784TIP3 H160926 4.746 2.152 4.607 1.3520 0.8195 -0.0423 34784TIP3 H260927 4.655 2.208 4.500 1.3212 0.3317 -0.2740 34785TIP3 OH260928 5.815 9.671 4.281 0.3155 0.2778 0.8129 34785TIP3 H160929 5.829 9.719 4.200 -0.0124 2.2865 1.8700 34785TIP3 H260930 5.883 9.604 4.282 0.1412 0.0192 -1.2180 34786TIP3 OH260931 5.786 7.359 12.658 -0.0565 -0.5462 -0.2419 34786TIP3 H160932 5.745 7.412 12.589 -1.2173 -1.0254 0.0499 34786TIP3 H260933 5.713 7.310 12.697 0.9261 -2.1800 -0.3432 34787TIP3 OH260934 7.264 9.870 11.812 0.4480 0.4007 0.4016 34787TIP3 H160935 7.241 9.938 11.748 -2.2372 0.8508 1.6997 34787TIP3 H260936 7.324 9.812 11.765 0.7008 2.1646 -1.6183 34788TIP3 OH260937 4.354 7.484 3.869 -0.4109 0.0593 -0.6008 34788TIP3 H160938 4.312 7.451 3.790 -0.9583 2.1191 -1.2147 34788TIP3 H260939 4.446 7.495 3.845 -0.5466 0.5292 -0.9210 34789TIP3 OH260940 9.046 4.321 2.794 0.0671 -0.0112 0.1203 34789TIP3 H160941 9.080 4.411 2.788 1.0506 -0.3323 0.6912 34789TIP3 H260942 9.092 4.283 2.869 -1.5432 -0.4875 0.9303 34790TIP3 OH260943 0.530 1.637 3.361 -0.7592 -0.2597 0.3013 34790TIP3 H160944 0.550 1.562 3.305 -1.2875 -0.9630 1.0392 34790TIP3 H260945 0.568 1.615 3.446 -1.3808 0.0499 0.6719 34791TIP3 OH260946 0.568 9.467 3.397 -0.4558 0.1479 0.3940 34791TIP3 H160947 0.638 9.418 3.355 0.3987 1.1885 0.5441 34791TIP3 H260948 0.519 9.402 3.448 0.1796 -0.6463 0.0063 34792TIP3 OH260949 8.081 9.487 5.000 -0.0479 0.0970 -0.0516 34792TIP3 H160950 8.054 9.402 4.964 1.0277 -0.3091 0.0612 34792TIP3 H260951 7.999 9.529 5.027 -0.8189 0.0625 -2.1673 34793TIP3 OH260952 8.475 2.552 13.130 -0.2182 -0.3568 0.1283 34793TIP3 H160953 8.472 2.461 13.160 -0.3070 -0.3381 0.1757 34793TIP3 H260954 8.457 2.604 13.208 3.8458 -0.0909 1.1012 34794TIP3 OH260955 6.698 6.296 4.401 -0.5421 -0.1056 -0.1310 34794TIP3 H160956 6.662 6.248 4.326 -0.9161 2.0597 -1.4145 34794TIP3 H260957 6.770 6.240 4.431 0.1284 -0.7314 -2.5947 34795TIP3 OH260958 9.551 10.193 13.000 -0.4537 -0.0232 -0.2005 34795TIP3 H160959 9.551 10.229 12.911 -0.4460 0.8458 0.1363 34795TIP3 H260960 9.484 10.125 12.999 0.3280 -0.8118 -1.1648 34796TIP3 OH260961 0.650 3.507 2.275 -0.1757 0.1774 -0.1262 34796TIP3 H160962 0.689 3.473 2.194 0.0697 0.4318 -0.1174 34796TIP3 H260963 0.725 3.520 2.333 -0.5859 -3.0940 1.3439 34797TIP3 OH260964 10.421 1.573 11.640 -0.1683 0.2929 0.0065 34797TIP3 H160965 10.467 1.493 11.616 -0.9623 -0.7197 1.6806 34797TIP3 H260966 10.481 1.644 11.616 0.5303 -0.7812 -1.5354 34798TIP3 OH260967 1.911 11.466 12.713 -0.6082 0.3213 0.3605 34798TIP3 H160968 1.922 11.381 12.671 -0.7449 -0.0626 1.0873 34798TIP3 H260969 1.996 11.486 12.751 -0.1316 1.2457 -1.1276 34799TIP3 OH260970 6.577 6.429 1.043 -0.7353 -0.0752 0.5026 34799TIP3 H160971 6.671 6.445 1.038 -0.6865 -0.2150 0.9335 34799TIP3 H260972 6.567 6.335 1.024 -0.7931 -0.0543 0.4248 34800TIP3 OH260973 6.205 2.011 5.460 -0.9236 -0.5818 0.5791 34800TIP3 H160974 6.141 2.043 5.396 -1.4775 0.1146 1.4405 34800TIP3 H260975 6.156 1.947 5.512 -1.2814 0.6886 1.8931 34801TIP3 OH260976 5.573 3.890 0.109 0.3120 0.1996 -0.2381 34801TIP3 H160977 5.486 3.876 0.072 -0.1529 1.3699 0.3612 34801TIP3 H260978 5.611 3.802 0.113 -0.6140 -0.2618 -1.0378 34802TIP3 OH260979 5.582 7.195 3.666 0.4944 0.1704 0.1461 34802TIP3 H160980 5.599 7.243 3.748 0.5315 1.2316 -0.4602 34802TIP3 H260981 5.487 7.201 3.654 0.4447 -0.3043 0.2997 34803TIP3 OH260982 11.275 1.491 4.064 0.6280 -0.3204 0.1176 34803TIP3 H160983 11.334 1.543 4.010 0.6137 -0.1480 0.2670 34803TIP3 H260984 11.329 1.419 4.096 0.4819 -0.7638 -0.6131 34804TIP3 OH260985 5.220 2.069 1.437 0.0830 0.5032 -0.4230 34804TIP3 H160986 5.227 2.159 1.471 1.5852 0.6222 -0.9474 34804TIP3 H260987 5.306 2.052 1.399 -0.7061 -0.5604 -1.8317 34805TIP3 OH260988 0.033 4.413 1.600 -0.6085 0.2927 0.1845 34805TIP3 H160989 0.119 4.442 1.632 -0.2971 -1.1409 0.7341 34805TIP3 H260990 0.023 4.325 1.636 -1.3211 -0.4647 -1.7315 34806TIP3 OH260991 1.090 1.288 10.446 0.2595 -0.2980 -0.0840 34806TIP3 H160992 1.067 1.230 10.373 -1.7668 -0.6714 0.7704 34806TIP3 H260993 1.014 1.284 10.504 1.6038 0.3807 1.8188 34807TIP3 OH260994 5.986 10.956 11.323 0.0385 -0.0469 0.0489 34807TIP3 H160995 5.938 10.975 11.242 1.1854 -1.2492 -0.9607 34807TIP3 H260996 5.943 10.878 11.358 -0.5419 0.5491 0.7017 34808TIP3 OH260997 10.936 3.445 9.220 -0.2247 0.6226 0.2764 34808TIP3 H160998 10.915 3.352 9.228 -2.2549 1.1607 2.0397 34808TIP3 H260999 10.965 3.456 9.129 -1.5420 -1.4238 -0.4475 34809TIP3 OH261000 0.527 6.393 11.975 0.1522 0.0799 0.6238 34809TIP3 H161001 0.553 6.473 12.022 -0.1517 -0.7438 2.2434 34809TIP3 H261002 0.600 6.376 11.916 0.1268 1.6650 0.0821 34810TIP3 OH261003 1.085 7.712 12.410 0.2709 -0.5293 0.9234 34810TIP3 H161004 1.062 7.762 12.489 0.1940 0.5992 0.2192 34810TIP3 H261005 1.034 7.754 12.340 -0.2104 -1.9690 0.3840 34811TIP3 OH261006 5.487 1.283 8.959 -0.9657 0.0235 -0.1067 34811TIP3 H161007 5.419 1.338 8.997 -0.5402 0.2083 0.4104 34811TIP3 H261008 5.495 1.209 9.019 -0.1759 0.3982 0.2605 34812TIP3 OH261009 4.883 8.100 12.814 -0.2299 -0.0899 -0.2794 34812TIP3 H161010 4.849 8.183 12.781 0.1057 -0.6723 -2.2236 34812TIP3 H261011 4.843 8.034 12.757 0.5246 -1.1669 0.4023 34813TIP3 OH261012 0.587 9.099 2.555 -0.0497 0.5142 -0.0456 34813TIP3 H161013 0.567 9.063 2.468 -1.4053 0.9650 0.0643 34813TIP3 H261014 0.649 9.171 2.537 1.5200 -0.8492 -0.3930 34814TIP3 OH261015 0.719 3.721 4.784 -0.0426 -0.3794 -0.1449 34814TIP3 H161016 0.796 3.668 4.764 0.1573 -0.3360 0.4946 34814TIP3 H261017 0.683 3.745 4.698 -0.1220 -1.5170 -0.4498 34815TIP3 OH261018 7.098 5.825 8.916 0.6128 0.1104 0.0468 34815TIP3 H161019 7.026 5.808 8.856 0.9319 -1.5688 0.0864 34815TIP3 H261020 7.167 5.862 8.861 0.6053 -0.6393 -0.4825 34816TIP3 OH261021 0.285 0.208 3.587 0.5521 -0.3977 -0.1800 34816TIP3 H161022 0.355 0.144 3.604 0.1152 -1.2315 -1.4540 34816TIP3 H261023 0.303 0.241 3.499 -1.1342 -1.2740 -0.8914 34817TIP3 OH261024 6.102 11.719 3.116 -0.0509 -0.7500 -0.6554 34817TIP3 H161025 6.077 11.638 3.072 -2.9481 -0.4358 0.1886 34817TIP3 H261026 6.078 11.704 3.208 2.7887 -0.1937 0.2964 34818TIP3 OH261027 8.830 11.553 0.538 0.2490 0.5830 0.0463 34818TIP3 H161028 8.745 11.556 0.494 0.6568 0.9363 -0.7478 34818TIP3 H261029 8.892 11.539 0.467 0.8506 0.2205 0.6321 34819TIP3 OH261030 7.451 11.682 2.950 0.3922 0.0352 -0.0442 34819TIP3 H161031 7.468 11.769 2.986 -1.5493 1.1723 -1.7129 34819TIP3 H261032 7.486 11.685 2.861 -0.8615 -0.4243 -0.5756 34820TIP3 OH261033 7.377 11.489 1.351 0.7473 0.2198 -0.2968 34820TIP3 H161034 7.393 11.447 1.435 1.3643 1.7024 0.3592 34820TIP3 H261035 7.307 11.437 1.311 1.1385 -1.1086 0.6761 34821TIP3 OH261036 0.343 6.249 3.264 -0.0342 0.2070 0.0214 34821TIP3 H161037 0.278 6.229 3.197 -1.3324 1.9944 0.6456 34821TIP3 H261038 0.400 6.173 3.265 -2.0179 -1.4050 -0.6634 34822TIP3 OH261039 9.204 10.920 1.124 -0.7801 0.4038 0.0460 34822TIP3 H161040 9.298 10.926 1.141 -1.0383 2.0509 1.1815 34822TIP3 H261041 9.182 11.003 1.083 -2.3231 1.8607 3.3902 34823TIP3 OH261042 3.356 11.223 4.550 -0.0255 -0.1029 0.0857 34823TIP3 H161043 3.337 11.270 4.631 -2.1195 1.0654 -0.9696 34823TIP3 H261044 3.432 11.169 4.570 -0.6903 -0.1404 2.9071 34824TIP3 OH261045 7.804 7.593 11.692 0.4195 0.2625 -0.3285 34824TIP3 H161046 7.756 7.613 11.773 0.2818 -2.5413 0.3809 34824TIP3 H261047 7.822 7.499 11.698 1.8045 0.3034 -2.8471 34825TIP3 OH261048 1.504 4.265 11.010 0.2429 -0.0746 -0.5379 34825TIP3 H161049 1.484 4.332 10.946 -0.7337 0.6211 0.4637 34825TIP3 H261050 1.424 4.212 11.016 0.2982 -0.1006 0.1213 34826TIP3 OH261051 3.051 4.179 4.480 -0.0319 0.2182 -0.3256 34826TIP3 H161052 3.036 4.159 4.388 0.6248 -0.6262 -0.2605 34826TIP3 H261053 3.005 4.262 4.494 -3.0645 -1.3099 -0.5514 34827TIP3 OH261054 5.916 8.438 9.426 0.6382 -0.2028 0.1485 34827TIP3 H161055 5.839 8.385 9.447 0.9196 -0.5764 0.2369 34827TIP3 H261056 5.965 8.443 9.508 -0.4566 2.0051 0.7562 34828TIP3 OH261057 5.350 4.954 12.758 -0.5255 -0.4108 0.0790 34828TIP3 H161058 5.258 4.981 12.760 -0.2649 0.5202 1.2792 34828TIP3 H261059 5.397 5.027 12.800 0.7279 -0.9762 -0.2867 34829TIP3 OH261060 8.044 5.620 9.316 0.1071 -0.4289 -0.0146 34829TIP3 H161061 8.058 5.641 9.408 0.4224 -1.2961 0.1512 34829TIP3 H261062 7.986 5.543 9.317 -1.5566 0.7643 -0.6024 34830TIP3 OH261063 10.936 3.921 10.518 -0.2101 0.2579 0.5165 34830TIP3 H161064 11.023 3.883 10.510 -0.3064 -0.2146 1.4956 34830TIP3 H261065 10.945 3.987 10.587 0.3650 3.3719 -2.3049 34831TIP3 OH261066 2.149 4.583 11.975 0.0060 0.1718 -0.5852 34831TIP3 H161067 2.070 4.608 12.023 0.0210 -2.2425 0.8763 34831TIP3 H261068 2.117 4.538 11.898 -0.0830 -0.9791 0.1055 34832TIP3 OH261069 2.225 6.916 2.593 0.1485 0.2373 -0.0509 34832TIP3 H161070 2.315 6.900 2.563 1.3689 4.0318 0.9740 34832TIP3 H261071 2.197 6.832 2.628 2.7599 -1.4636 -1.6300 34833TIP3 OH261072 7.021 1.126 12.894 0.6657 0.5406 -0.0396 34833TIP3 H161073 7.060 1.191 12.835 -0.0326 -1.0592 -2.3985 34833TIP3 H261074 6.926 1.135 12.880 0.5379 -0.5887 0.0383 34834TIP3 OH261075 10.359 11.689 12.920 0.0174 0.3059 0.1145 34834TIP3 H161076 10.364 11.605 12.875 -1.1502 -0.1395 0.7783 34834TIP3 H261077 10.410 11.749 12.865 0.8099 -0.8118 -0.3978 34835TIP3 OH261078 8.844 7.322 2.090 -0.1704 0.0536 -0.3588 34835TIP3 H161079 8.884 7.340 2.175 -1.8658 2.0601 0.0877 34835TIP3 H261080 8.917 7.324 2.028 1.0818 -1.3232 0.9765 34836TIP3 OH261081 1.439 9.641 0.412 -0.0092 -0.8373 0.2655 34836TIP3 H161082 1.420 9.723 0.459 0.8498 -0.5501 0.1316 34836TIP3 H261083 1.521 9.659 0.365 0.1972 -1.7817 0.2511 34837TIP3 OH261084 10.334 7.248 9.089 0.2486 -0.0677 0.5390 34837TIP3 H161085 10.256 7.197 9.066 -0.6422 1.2384 0.5438 34837TIP3 H261086 10.309 7.339 9.070 1.8043 0.3701 0.4650 34838TIP3 OH261087 6.418 11.113 0.866 0.0161 0.0083 -0.4564 34838TIP3 H161088 6.461 11.116 0.780 -0.4773 -2.5487 -0.8704 34838TIP3 H261089 6.452 11.189 0.912 0.0157 1.6749 -3.0297 34839TIP3 OH261090 7.508 10.972 1.653 0.0258 -0.0457 -0.1448 34839TIP3 H161091 7.551 10.960 1.738 -0.3885 -2.4901 -0.2094 34839TIP3 H261092 7.540 10.899 1.600 0.0199 1.2587 -2.0164 34840TIP3 OH261093 6.413 10.092 3.561 -0.3161 0.5853 0.3535 34840TIP3 H161094 6.372 10.068 3.644 0.0672 0.7592 0.5993 34840TIP3 H261095 6.378 10.029 3.498 0.6904 -0.6693 0.9826 34841TIP3 OH261096 11.336 3.364 9.997 0.1300 -0.1921 -0.3559 34841TIP3 H161097 11.315 3.326 9.912 0.4279 1.8730 -1.4260 34841TIP3 H261098 11.251 3.376 10.039 -0.2606 0.9190 -1.3903 34842TIP3 OH261099 0.824 5.754 12.296 0.1805 -0.0078 0.2836 34842TIP3 H161100 0.810 5.784 12.206 -0.9335 2.7101 1.2599 34842TIP3 H261101 0.780 5.669 12.300 -1.4585 0.7164 -1.2297 34843TIP3 OH261102 8.924 2.690 2.760 0.0515 -0.4424 0.2453 34843TIP3 H161103 8.869 2.722 2.688 -0.2446 -0.8440 0.2902 34843TIP3 H261104 8.985 2.629 2.719 1.8471 1.4961 -0.1626 34844TIP3 OH261105 10.735 6.607 13.124 0.1696 0.6459 0.2614 34844TIP3 H161106 10.782 6.611 13.040 -0.0110 1.5593 0.2039 34844TIP3 H261107 10.701 6.517 13.127 2.4593 -0.2687 0.6090 34845TIP3 OH261108 3.216 4.215 3.051 0.6472 -0.2817 0.1761 34845TIP3 H161109 3.131 4.211 3.006 -0.0790 -1.0552 1.5427 34845TIP3 H261110 3.212 4.297 3.101 0.3605 -0.7105 0.8674 34846TIP3 OH261111 7.605 5.538 11.164 0.0207 0.7706 0.1786 34846TIP3 H161112 7.641 5.607 11.219 0.8909 -1.0399 2.0207 34846TIP3 H261113 7.567 5.476 11.226 1.0762 -1.3905 -1.2172 34847TIP3 OH261114 9.133 6.900 2.764 -0.3631 0.4140 0.0307 34847TIP3 H161115 9.177 6.873 2.684 0.1867 -0.8308 0.7190 34847TIP3 H261116 9.133 6.996 2.761 -0.0711 0.3859 -1.2852 34848TIP3 OH261117 3.185 11.078 8.708 -0.1690 -0.0591 0.4696 34848TIP3 H161118 3.195 11.156 8.654 -0.4548 -1.4306 -1.6910 34848TIP3 H261119 3.269 11.032 8.700 0.0460 0.0323 1.8282 34849TIP3 OH261120 6.895 9.335 0.958 -0.8188 0.5450 0.3310 34849TIP3 H161121 6.830 9.301 1.020 -2.9542 0.4987 -1.7957 34849TIP3 H261122 6.902 9.428 0.980 -2.3331 0.7539 0.0782 34850TIP3 OH261123 0.271 10.977 2.840 0.0701 -0.2115 -0.0169 34850TIP3 H161124 0.191 10.928 2.820 -0.8405 1.0235 0.4323 34850TIP3 H261125 0.276 11.044 2.772 -0.5073 1.0837 1.1509 34851TIP3 OH261126 0.452 3.698 3.329 0.0240 0.0757 -0.9702 34851TIP3 H161127 0.427 3.783 3.294 -1.0479 -0.7826 -2.4120 34851TIP3 H261128 0.465 3.643 3.252 -0.0695 -1.2783 -0.0582 34852TIP3 OH261129 5.489 5.826 11.956 -0.7227 -0.4293 -0.2590 34852TIP3 H161130 5.530 5.804 12.040 -0.4948 -1.1553 -0.5586 34852TIP3 H261131 5.563 5.841 11.897 -0.8595 1.2535 -0.0511 34853TIP3 OH261132 7.934 8.851 2.252 0.1180 0.7556 -0.0787 34853TIP3 H161133 7.902 8.937 2.226 0.3440 0.5969 -0.9447 34853TIP3 H261134 7.857 8.795 2.249 -0.8964 1.6219 4.2441 34854TIP3 OH261135 4.793 3.722 1.381 -0.1243 0.5210 -0.5223 34854TIP3 H161136 4.751 3.806 1.399 -1.2596 -0.4450 1.6736 34854TIP3 H261137 4.760 3.697 1.294 0.5688 2.4695 -1.4158 34855TIP3 OH261138 5.081 9.809 12.302 -0.2194 -0.2341 0.0398 34855TIP3 H161139 5.121 9.841 12.382 0.2164 -0.9165 0.1039 34855TIP3 H261140 4.987 9.813 12.319 -0.2407 1.9838 -0.3507 34856TIP3 OH261141 11.450 0.301 11.653 -0.3285 -0.1557 0.0088 34856TIP3 H161142 11.526 0.358 11.662 -1.2267 0.9717 0.6622 34856TIP3 H261143 11.444 0.284 11.559 -0.2824 1.1741 -0.2570 34857TIP3 OH261144 7.901 6.676 12.160 -0.6548 -0.2337 -0.0605 34857TIP3 H161145 7.873 6.747 12.102 0.1793 0.1417 -0.0194 34857TIP3 H261146 7.990 6.700 12.186 -0.8842 -0.5687 1.1008 34858TIP3 OH261147 5.390 2.560 4.692 -0.0795 0.5315 0.0224 34858TIP3 H161148 5.476 2.547 4.733 -0.4456 -0.8571 0.3984 34858TIP3 H261149 5.408 2.617 4.617 1.1662 0.3411 0.1484 34859TIP3 OH261150 10.619 6.928 12.185 0.5500 -0.0353 -0.5575 34859TIP3 H161151 10.573 6.964 12.110 0.5031 2.7028 0.6469 34859TIP3 H261152 10.701 6.894 12.149 1.0329 2.2222 -1.7671 34860TIP3 OH261153 2.883 1.168 8.885 -0.2938 0.1119 0.5761 34860TIP3 H161154 2.810 1.191 8.943 -1.5257 0.1772 -0.9444 34860TIP3 H261155 2.900 1.075 8.903 0.2373 0.4402 1.9418 34861TIP3 OH261156 6.007 5.292 1.464 0.2598 -0.0540 -0.3562 34861TIP3 H161157 5.937 5.358 1.465 0.1282 -0.1979 0.7365 34861TIP3 H261158 6.076 5.331 1.409 -0.3052 0.4696 -0.7121 34862TIP3 OH261159 2.801 6.140 12.134 -0.0638 0.1762 -0.2238 34862TIP3 H161160 2.707 6.157 12.126 -0.2557 -0.9632 -0.7139 34862TIP3 H261161 2.842 6.202 12.074 -0.7589 -1.3567 -2.4073 34863TIP3 OH261162 8.742 8.587 0.942 0.3736 0.3823 -0.2085 34863TIP3 H161163 8.792 8.663 0.912 2.1790 -0.7406 -0.1726 34863TIP3 H261164 8.702 8.617 1.024 3.9800 0.3337 1.7946 34864TIP3 OH261165 11.377 8.606 10.618 0.5105 0.2144 -0.3802 34864TIP3 H161166 11.302 8.546 10.619 0.1406 0.6175 2.0120 34864TIP3 H261167 11.423 8.589 10.700 1.2190 2.1901 -0.3171 34865TIP3 OH261168 1.691 9.119 1.183 -0.6410 0.0181 0.0490 34865TIP3 H161169 1.706 9.095 1.275 -0.1501 0.4101 0.0724 34865TIP3 H261170 1.729 9.047 1.133 -0.6764 -0.0703 0.1488 34866TIP3 OH261171 5.870 1.903 11.325 0.0159 -0.1833 0.0992 34866TIP3 H161172 5.865 1.901 11.230 -0.1742 0.2539 0.0936 34866TIP3 H261173 5.783 1.878 11.355 0.0525 -0.2416 0.1575 34867TIP3 OH261174 6.463 8.310 4.151 -0.1722 0.1178 1.0993 34867TIP3 H161175 6.442 8.389 4.102 -0.2472 -0.1378 0.7044 34867TIP3 H261176 6.379 8.269 4.169 -0.3286 1.2769 3.3421 34868TIP3 OH261177 4.551 11.669 0.386 -0.1456 0.2742 0.1354 34868TIP3 H161178 4.601 11.727 0.327 0.5751 -0.3034 0.1670 34868TIP3 H261179 4.460 11.696 0.373 0.0168 0.3148 -1.0878 34869TIP3 OH261180 8.972 0.182 10.399 0.3136 -0.7616 -0.2050 34869TIP3 H161181 8.903 0.118 10.381 -0.4464 -0.4689 1.5262 34869TIP3 H261182 8.987 0.225 10.315 1.1160 -3.4120 -1.5305 34870TIP3 OH261183 8.608 10.234 3.451 0.2610 0.3070 0.1949 34870TIP3 H161184 8.607 10.151 3.499 0.5120 -0.6057 -1.3228 34870TIP3 H261185 8.700 10.251 3.432 0.2026 0.8962 0.3964 34871TIP3 OH261186 2.083 6.872 9.531 0.0455 -0.5789 0.1463 34871TIP3 H161187 2.030 6.908 9.460 -2.0065 -1.0012 1.3787 34871TIP3 H261188 2.134 6.947 9.562 -2.1945 0.7369 0.9419 34872TIP3 OH261189 11.592 10.775 4.426 -0.0957 0.1755 0.1596 34872TIP3 H161190 11.630 10.689 4.409 0.2962 0.6045 -1.1964 34872TIP3 H261191 11.665 10.828 4.457 -0.0384 0.4020 -0.3564 34873TIP3 OH261192 5.018 7.246 0.093 0.4187 0.6058 0.0295 34873TIP3 H161193 5.063 7.331 0.094 -0.6545 1.2439 -1.5950 34873TIP3 H261194 5.088 7.182 0.093 1.3496 1.5572 -1.3879 34874TIP3 OH261195 5.088 10.823 10.279 0.3744 -0.2035 0.1833 34874TIP3 H161196 5.074 10.824 10.374 -1.2517 0.7792 -0.0097 34874TIP3 H261197 5.023 10.761 10.246 -0.9638 1.4253 -0.4477 34875TIP3 OH261198 3.947 9.969 11.314 0.5355 0.3321 -0.2664 34875TIP3 H161199 3.871 9.921 11.346 0.9098 0.3135 0.6322 34875TIP3 H261200 4.002 9.903 11.272 0.8666 0.0356 0.6210 34876TIP3 OH261201 6.482 5.731 12.236 -0.6411 -0.1770 0.0362 34876TIP3 H161202 6.526 5.791 12.296 -1.2865 0.1160 0.2327 34876TIP3 H261203 6.475 5.780 12.154 0.8290 -0.8187 -0.4966 34877TIP3 OH261204 8.136 6.734 2.081 0.9484 0.2293 0.1751 34877TIP3 H161205 8.155 6.810 2.136 -0.7767 1.3097 -0.6499 34877TIP3 H261206 8.090 6.674 2.140 1.6135 0.1485 0.6237 34878TIP3 OH261207 1.443 2.145 12.019 0.0195 0.4368 1.0356 34878TIP3 H161208 1.479 2.204 11.952 0.1049 -0.8650 -0.1143 34878TIP3 H261209 1.352 2.173 12.028 0.2006 1.0974 0.9077 34879TIP3 OH261210 7.437 11.793 1.887 -0.4602 -0.1735 -0.2498 34879TIP3 H161211 7.355 11.745 1.899 -0.3814 -0.6290 -1.4166 34879TIP3 H261212 7.442 11.850 1.963 -1.1647 -1.1421 0.5603 34880TIP3 OH261213 0.397 8.233 0.026 -0.1582 -0.4804 -0.5670 34880TIP3 H161214 0.367 8.230 -0.065 0.9754 0.7808 -1.0121 34880TIP3 H261215 0.400 8.326 0.047 -0.4915 -0.7545 0.8196 34881TIP3 OH261216 7.307 1.380 0.853 0.4840 -0.0265 -0.1203 34881TIP3 H161217 7.385 1.369 0.799 -2.0181 -3.7269 -3.5173 34881TIP3 H261218 7.317 1.315 0.923 0.5963 -0.3192 -0.4037 34882TIP3 OH261219 11.060 5.899 11.459 -0.6411 -0.1998 -0.1222 34882TIP3 H161220 11.036 5.828 11.399 -2.4818 -0.0103 0.3101 34882TIP3 H261221 11.037 5.864 11.546 1.0845 -0.1101 0.4025 34883TIP3 OH261222 1.671 5.167 10.721 -0.7909 -0.0511 -0.5891 34883TIP3 H161223 1.763 5.193 10.720 -0.6432 -0.5500 -2.2513 34883TIP3 H261224 1.638 5.200 10.805 0.4949 1.5415 -0.6583 34884TIP3 OH261225 2.459 1.885 3.400 -0.3631 0.0042 -0.1875 34884TIP3 H161226 2.500 1.828 3.335 1.9344 1.5271 -0.1817 34884TIP3 H261227 2.381 1.836 3.428 1.3411 -3.0502 -0.2930 34885TIP3 OH261228 11.439 0.103 9.839 0.1517 -0.3179 0.1297 34885TIP3 H161229 11.517 0.070 9.793 0.1621 -2.0752 1.3075 34885TIP3 H261230 11.443 0.198 9.828 2.2348 -0.3964 -0.2159 34886TIP3 OH261231 0.055 5.839 11.293 0.2246 0.4428 -0.3155 34886TIP3 H161232 0.076 5.752 11.258 -0.3954 0.1837 -0.0690 34886TIP3 H261233 0.137 5.888 11.287 0.4402 0.0169 -0.9767 34887TIP3 OH261234 4.756 9.067 12.839 -0.3380 0.7097 0.5278 34887TIP3 H161235 4.769 8.980 12.878 0.9969 0.6446 -0.0271 34887TIP3 H261236 4.722 9.120 12.911 -0.3185 -0.0498 1.1151 34888TIP3 OH261237 8.673 4.146 9.805 -0.8844 -0.0566 0.1146 34888TIP3 H161238 8.765 4.143 9.777 -0.3195 -0.8253 1.8643 34888TIP3 H261239 8.628 4.193 9.735 1.3894 3.3633 0.7138 34889TIP3 OH261240 11.599 6.544 12.986 0.1524 0.6971 0.0612 34889TIP3 H161241 11.527 6.584 13.035 -1.0871 -0.7571 -0.4954 34889TIP3 H261242 11.583 6.569 12.895 1.0447 1.3542 0.0770 34890TIP3 OH261243 1.042 10.330 9.790 -0.5698 -0.3253 0.8991 34890TIP3 H161244 1.042 10.241 9.825 -1.0898 -0.6130 0.1891 34890TIP3 H261245 0.949 10.353 9.780 -0.5210 1.0492 2.8961 34891TIP3 OH261246 5.924 5.693 5.276 -0.5083 -0.0041 -0.2817 34891TIP3 H161247 5.831 5.683 5.295 -1.1428 2.7907 -1.3931 34891TIP3 H261248 5.949 5.776 5.316 0.7651 0.6621 -2.2596 34892TIP3 OH261249 4.895 9.089 4.242 0.5522 0.6028 -0.3550 34892TIP3 H161250 4.963 9.022 4.236 1.6402 1.1962 2.8838 34892TIP3 H261251 4.943 9.169 4.265 -1.1064 1.1346 1.5635 34893TIP3 OH261252 4.545 0.872 3.272 0.2736 0.2999 -0.5199 34893TIP3 H161253 4.618 0.933 3.285 1.1650 -0.8365 0.0335 34893TIP3 H261254 4.492 0.881 3.351 1.3985 -0.9057 0.4305 34894TIP3 OH261255 0.609 8.702 11.770 0.3917 -0.0696 -0.0231 34894TIP3 H161256 0.703 8.722 11.768 0.4836 -0.2547 1.4372 34894TIP3 H261257 0.566 8.785 11.749 0.8444 0.9125 2.5319 34895TIP3 OH261258 8.145 9.536 0.220 0.3317 0.1345 -0.1579 34895TIP3 H161259 8.125 9.626 0.195 0.2035 -0.7003 -3.4085 34895TIP3 H261260 8.153 9.540 0.316 -0.6840 3.3575 -0.0719 34896TIP3 OH261261 11.300 7.341 11.209 -0.2269 -0.2700 0.3769 34896TIP3 H161262 11.225 7.330 11.150 -0.3604 -1.5296 0.7493 34896TIP3 H261263 11.373 7.299 11.164 -0.1936 -0.7181 0.8360 34897TIP3 OH261264 8.291 11.668 9.108 0.5850 -0.8655 -0.3693 34897TIP3 H161265 8.315 11.745 9.158 -0.0424 -1.1541 0.4150 34897TIP3 H261266 8.350 11.599 9.139 0.3974 -0.9703 -0.2409 34898TIP3 OH261267 6.708 6.922 9.763 0.2623 0.1832 -0.2152 34898TIP3 H161268 6.732 6.849 9.820 -0.8922 -0.6151 -0.7064 34898TIP3 H261269 6.710 6.999 9.820 2.5895 -0.0116 0.0616 34899TIP3 OH261270 3.796 9.419 1.020 -0.0081 0.4385 -0.3623 34899TIP3 H161271 3.705 9.395 1.005 -0.2491 1.2587 -0.2783 34899TIP3 H261272 3.831 9.439 0.933 -0.2575 1.2798 -0.2800 34900TIP3 OH261273 6.854 1.441 9.504 0.0304 -0.1093 -0.4295 34900TIP3 H161274 6.880 1.532 9.522 -0.6716 -0.0279 0.2205 34900TIP3 H261275 6.845 1.437 9.409 1.0360 0.2295 -0.5537 34901TIP3 OH261276 3.810 3.561 9.430 0.4973 -0.2241 -0.4443 34901TIP3 H161277 3.839 3.551 9.520 2.8614 1.4578 -0.9202 34901TIP3 H261278 3.724 3.602 9.436 1.3565 1.4733 1.0481 34902TIP3 OH261279 2.930 1.183 2.902 -0.4264 -0.3232 0.1937 34902TIP3 H161280 3.014 1.178 2.856 -0.3631 -1.3394 0.3866 34902TIP3 H261281 2.950 1.223 2.986 -0.2554 0.0650 -0.0330 34903TIP3 OH261282 6.691 8.876 2.023 0.5458 -0.0082 0.2510 34903TIP3 H161283 6.647 8.899 1.941 -2.3054 0.0540 1.6604 34903TIP3 H261284 6.783 8.865 1.999 -0.5359 -2.7781 -3.4864 34904TIP3 OH261285 6.157 2.140 1.327 -0.5369 0.9020 0.1854 34904TIP3 H161286 6.116 2.192 1.396 -0.8157 4.0731 -2.1219 34904TIP3 H261287 6.250 2.156 1.336 -0.4005 -0.1749 0.8674 34905TIP3 OH261288 7.916 0.979 12.658 -0.0980 -0.0189 0.3410 34905TIP3 H161289 7.924 0.891 12.621 -2.0763 -0.3378 0.5810 34905TIP3 H261290 7.835 0.977 12.708 -0.9950 2.3496 -0.8437 34906TIP3 OH261291 6.582 4.474 9.558 -0.4936 0.3097 0.2828 34906TIP3 H161292 6.517 4.421 9.605 -0.8423 0.7756 0.3310 34906TIP3 H261293 6.557 4.565 9.576 -1.4948 0.5257 -1.9438 34907TIP3 OH261294 2.010 2.704 10.917 -0.2241 0.5842 -0.3987 34907TIP3 H161295 1.956 2.782 10.921 1.0739 1.5540 -0.9106 34907TIP3 H261296 2.005 2.666 11.005 -2.1652 0.3043 -0.5939 34908TIP3 OH261297 5.019 5.881 10.923 -0.2511 0.1615 0.3283 34908TIP3 H161298 5.057 5.956 10.878 -2.1032 1.9733 1.5768 34908TIP3 H261299 4.925 5.897 10.921 -0.5572 -0.9038 2.6415 34909TIP3 OH261300 9.850 10.814 11.106 -0.3402 0.2646 0.4189 34909TIP3 H161301 9.943 10.803 11.129 -0.2362 1.2237 0.4829 34909TIP3 H261302 9.822 10.726 11.081 1.1672 0.3032 -1.7733 34910TIP3 OH261303 4.504 10.565 4.340 0.2443 0.1649 -0.0083 34910TIP3 H161304 4.558 10.487 4.356 1.7083 0.8164 -1.4282 34910TIP3 H261305 4.565 10.638 4.351 -1.0298 1.1033 0.9754 34911TIP3 OH261306 8.201 11.105 1.923 -0.1111 -0.5024 0.0024 34911TIP3 H161307 8.235 11.185 1.884 -1.1038 -0.6146 -1.1570 34911TIP3 H261308 8.171 11.131 2.009 -0.7661 0.4727 -0.5012 34912TIP3 OH261309 4.468 7.881 0.480 0.3092 -0.1723 -0.1972 34912TIP3 H161310 4.523 7.826 0.536 0.4524 2.7090 2.8114 34912TIP3 H261311 4.530 7.924 0.421 0.6276 -0.6215 -0.2005 34913TIP3 OH261312 2.382 5.178 10.239 0.0828 -0.3009 -0.1432 34913TIP3 H161313 2.453 5.138 10.189 1.0542 1.2436 -0.0496 34913TIP3 H261314 2.397 5.150 10.329 1.2325 0.8747 0.0558 34914TIP3 OH261315 3.437 5.762 4.602 -0.0614 -0.3105 0.3053 34914TIP3 H161316 3.377 5.713 4.546 -1.1240 2.8047 -1.5778 34914TIP3 H261317 3.403 5.749 4.691 -1.1634 -1.7384 -0.2839 34915TIP3 OH261318 0.947 4.945 3.812 0.5227 -0.2892 0.5438 34915TIP3 H161319 0.956 5.040 3.805 -0.5184 -0.2388 -0.3810 34915TIP3 H261320 0.900 4.919 3.733 0.8784 -1.5994 0.7278 34916TIP3 OH261321 1.003 7.702 11.991 -0.5216 -0.0932 0.2192 34916TIP3 H161322 1.030 7.622 11.947 0.4296 1.3430 -2.0037 34916TIP3 H261323 1.050 7.772 11.945 -1.8039 1.8077 1.6181 34917TIP3 OH261324 5.647 6.221 10.268 0.0320 0.2877 0.9736 34917TIP3 H161325 5.559 6.185 10.279 -0.0903 0.2993 0.0642 34917TIP3 H261326 5.683 6.175 10.192 1.2805 -0.6011 2.0549 34918TIP3 OH261327 9.280 3.468 9.142 -0.1374 -0.2012 0.2772 34918TIP3 H161328 9.271 3.399 9.208 0.9044 -1.2764 -0.6679 34918TIP3 H261329 9.295 3.421 9.060 3.3078 1.1190 0.0157 34919TIP3 OH261330 5.367 7.340 11.336 0.2064 -0.1291 -0.1113 34919TIP3 H161331 5.456 7.306 11.328 -0.2677 -1.2734 -0.8690 34919TIP3 H261332 5.378 7.433 11.356 1.5648 -0.3239 0.1121 34920TIP3 OH261333 5.426 4.656 12.139 0.5549 0.8603 0.3294 34920TIP3 H161334 5.349 4.712 12.137 0.1701 0.3494 0.5264 34920TIP3 H261335 5.450 4.649 12.231 0.0951 0.0406 0.4008 34921TIP3 OH261336 1.433 11.599 12.140 -0.5880 -0.1230 -0.1323 34921TIP3 H161337 1.351 11.622 12.098 0.2356 1.8528 -0.7913 34921TIP3 H261338 1.459 11.516 12.100 -1.9491 -0.4698 -0.3373 34922TIP3 OH261339 8.154 3.531 4.025 -0.0781 0.2830 0.2907 34922TIP3 H161340 8.161 3.619 4.063 -0.5511 0.6406 -0.4231 34922TIP3 H261341 8.188 3.540 3.936 0.4480 -0.4077 0.4120 34923TIP3 OH261342 5.896 10.928 12.245 -0.0576 0.4097 -0.7586 34923TIP3 H161343 5.944 10.869 12.187 -0.2065 -1.1247 0.6261 34923TIP3 H261344 5.809 10.888 12.252 0.5452 -0.5832 2.0679 34924TIP3 OH261345 8.759 5.902 11.290 -0.1110 0.2793 -0.5674 34924TIP3 H161346 8.677 5.934 11.254 -0.1244 -1.2179 -2.0227 34924TIP3 H261347 8.734 5.828 11.346 0.1194 1.0649 0.6209 34925TIP3 OH261348 8.681 10.748 12.017 -0.0186 0.1393 -0.2382 34925TIP3 H161349 8.611 10.772 12.079 -0.0454 -2.0736 0.6917 34925TIP3 H261350 8.757 10.798 12.046 -0.3800 0.1012 0.8306 34926TIP3 OH261351 5.711 2.716 1.224 -0.0504 0.0579 0.4681 34926TIP3 H161352 5.652 2.789 1.244 -2.0932 -0.8350 -1.8279 34926TIP3 H261353 5.769 2.751 1.156 0.4157 0.1778 0.9240 34927TIP3 OH261354 10.649 9.527 12.458 0.2009 0.1505 -0.5043 34927TIP3 H161355 10.733 9.569 12.438 0.3002 0.0699 -0.2568 34927TIP3 H261356 10.603 9.526 12.374 -0.3990 2.0684 -0.2396 34928TIP3 OH261357 11.050 5.880 0.264 -0.0970 0.3513 -1.0293 34928TIP3 H161358 10.994 5.950 0.297 0.4782 1.1874 -1.7563 34928TIP3 H261359 11.089 5.841 0.342 -0.4276 0.8523 -0.6085 34929TIP3 OH261360 4.214 1.758 11.650 0.3556 -0.4737 0.1992 34929TIP3 H161361 4.262 1.820 11.706 -0.6502 0.6803 -0.1750 34929TIP3 H261362 4.124 1.763 11.682 0.2170 -1.5757 -0.0022 34930TIP3 OH261363 8.944 6.614 7.776 0.0640 0.2943 -0.2918 34930TIP3 H161364 8.893 6.534 7.765 -2.2624 1.8186 -1.5974 34930TIP3 H261365 9.006 6.613 7.703 1.0862 -0.9581 0.5499 34931TIP3 OH261366 10.971 4.502 1.711 -0.4786 0.1962 -0.6261 34931TIP3 H161367 10.965 4.479 1.618 -1.0631 -0.9302 -0.3303 34931TIP3 H261368 10.946 4.594 1.714 -2.0006 -0.1542 -1.4300 34932TIP3 OH261369 11.613 0.409 12.914 0.1610 -0.0562 -0.6325 34932TIP3 H161370 11.533 0.430 12.963 1.5821 -0.8639 2.2178 34932TIP3 H261371 11.677 0.472 12.944 1.1759 -0.7496 -1.2763 34933TIP3 OH261372 10.423 8.306 2.241 0.5333 -0.3605 0.1567 34933TIP3 H161373 10.378 8.357 2.308 2.2180 0.0297 1.0443 34933TIP3 H261374 10.468 8.236 2.289 1.8843 -0.0002 -0.5212 34934TIP3 OH261375 8.989 5.814 7.809 -0.2087 0.3076 -0.3009 34934TIP3 H161376 8.997 5.744 7.745 0.9412 1.3829 -1.3808 34934TIP3 H261377 9.071 5.864 7.801 -0.5418 1.1522 1.1788 34935TIP3 OH261378 5.256 0.927 10.538 0.2604 0.2247 0.1291 34935TIP3 H161379 5.296 1.009 10.512 -0.9766 0.9006 0.2461 34935TIP3 H261380 5.285 0.863 10.474 1.9244 0.5506 0.5296 34936TIP3 OH261381 5.932 0.354 9.638 -0.4134 0.2532 0.0987 34936TIP3 H161382 5.922 0.262 9.661 -1.3511 0.2563 -0.2143 34936TIP3 H261383 5.871 0.366 9.565 2.3473 0.2487 -2.4003 34937TIP3 OH261384 8.722 4.502 12.818 -0.1237 0.6075 -0.2052 34937TIP3 H161385 8.638 4.545 12.832 -2.4067 -3.0529 -1.3540 34937TIP3 H261386 8.751 4.533 12.733 0.1305 2.3934 0.4831 34938TIP3 OH261387 3.081 7.118 9.563 0.7449 0.6050 -0.0768 34938TIP3 H161388 3.001 7.158 9.598 0.7076 0.0782 0.4586 34938TIP3 H261389 3.143 7.190 9.557 0.6331 0.7783 0.7278 34939TIP3 OH261390 11.368 5.234 12.992 0.4809 0.1289 -0.4963 34939TIP3 H161391 11.461 5.249 13.010 0.1095 -0.2421 2.0158 34939TIP3 H261392 11.354 5.142 13.012 -0.1741 -0.1935 -2.2622 34940TIP3 OH261393 11.233 7.966 4.309 -0.2460 0.0622 0.3757 34940TIP3 H161394 11.141 7.982 4.330 -0.2988 -0.5309 0.6329 34940TIP3 H261395 11.275 8.052 4.315 -0.3309 0.0003 2.5973 34941TIP3 OH261396 6.718 7.413 11.975 -0.0315 -0.8155 -0.3310 34941TIP3 H161397 6.733 7.465 12.054 -0.8696 0.5587 -1.0413 34941TIP3 H261398 6.796 7.427 11.921 -0.6889 0.5632 -0.9577 34942TIP3 OH261399 2.650 5.830 2.555 0.1536 -0.0879 0.2561 34942TIP3 H161400 2.728 5.798 2.509 -0.3063 -2.2911 0.9059 34942TIP3 H261401 2.598 5.872 2.487 0.5795 -1.1698 -0.7672 34943TIP3 OH261402 3.856 6.901 12.810 0.0163 -0.3753 -0.0165 34943TIP3 H161403 3.872 6.904 12.715 -2.1287 -3.0727 -0.5608 34943TIP3 H261404 3.801 6.978 12.827 -0.8172 -0.6788 -1.2395 34944TIP3 OH261405 5.909 4.497 4.104 -0.2090 0.1703 1.0548 34944TIP3 H161406 5.997 4.532 4.089 -0.4786 -0.3553 -2.8235 34944TIP3 H261407 5.901 4.425 4.041 -3.0598 -0.5783 2.1029 34945TIP3 OH261408 1.388 4.288 9.765 0.0914 -0.1285 -0.5080 34945TIP3 H161409 1.469 4.320 9.806 -1.8576 3.3481 1.0914 34945TIP3 H261410 1.404 4.296 9.671 1.9679 -0.6601 -0.2804 34946TIP3 OH261411 10.270 5.809 1.989 0.0254 -0.9237 -0.5645 34946TIP3 H161412 10.306 5.823 2.077 -3.0865 2.5295 0.4068 34946TIP3 H261413 10.232 5.721 1.993 0.4456 -1.0737 1.3649 34947TIP3 OH261414 0.028 9.584 9.014 0.2639 0.6027 0.8465 34947TIP3 H161415 0.055 9.675 9.002 2.2383 0.0325 0.5126 34947TIP3 H261416 0.108 9.539 9.042 -0.5207 -1.1382 0.4387 34948TIP3 OH261417 8.384 9.342 4.926 0.0948 0.1118 -0.0742 34948TIP3 H161418 8.469 9.329 4.883 0.6080 -1.0240 1.2189 34948TIP3 H261419 8.396 9.306 5.014 -1.3813 1.0127 0.5258 34949TIP3 OH261420 6.149 1.191 11.168 0.3740 0.1440 0.1154 34949TIP3 H161421 6.211 1.249 11.123 1.0171 0.7470 1.6974 34949TIP3 H261422 6.204 1.140 11.228 -0.6781 1.1060 1.9749 34950TIP3 OH261423 1.076 10.758 1.113 -0.6254 -0.2075 -0.0720 34950TIP3 H161424 1.136 10.754 1.187 -1.0700 0.4026 0.3283 34950TIP3 H261425 1.006 10.818 1.141 -1.7056 -1.3038 -0.3092 34951TIP3 OH261426 7.977 2.838 11.977 -0.0107 -0.1531 -0.1160 34951TIP3 H161427 8.027 2.807 12.053 -0.8370 -0.6297 0.2482 34951TIP3 H261428 7.997 2.775 11.908 1.5555 0.8588 -0.6291 34952TIP3 OH261429 2.294 11.412 9.102 0.4392 0.2592 -0.4263 34952TIP3 H161430 2.331 11.402 9.014 1.5924 0.0789 0.0636 34952TIP3 H261431 2.366 11.444 9.155 1.2468 -3.9746 1.5034 34953TIP3 OH261432 2.907 8.974 9.950 -0.6331 0.8258 0.3290 34953TIP3 H161433 2.861 9.022 9.881 -0.1730 1.0561 0.1809 34953TIP3 H261434 2.995 9.012 9.952 -0.5888 0.7004 0.9254 34954TIP3 OH261435 6.811 7.026 12.647 -0.1186 -0.2558 0.0992 34954TIP3 H161436 6.857 7.005 12.729 0.5756 -1.0400 -0.4798 34954TIP3 H261437 6.866 7.091 12.604 1.0114 -1.9106 -1.0583 34955TIP3 OH261438 4.647 2.181 13.186 0.2797 0.6071 -0.1571 34955TIP3 H161439 4.557 2.186 13.220 0.8719 -0.6925 1.7308 34955TIP3 H261440 4.644 2.110 13.122 0.3620 -0.8994 1.4412 34956TIP3 OH261441 6.068 0.756 8.877 0.3651 0.0385 -0.2047 34956TIP3 H161442 6.116 0.682 8.840 1.5629 -0.1435 1.5765 34956TIP3 H261443 6.026 0.721 8.956 1.1981 1.2549 0.8365 34957TIP3 OH261444 6.082 3.684 2.080 -0.3826 0.1282 -0.4437 34957TIP3 H161445 6.065 3.732 1.999 0.5776 1.5975 0.1814 34957TIP3 H261446 6.158 3.728 2.119 0.7219 -2.0680 0.0608 34958TIP3 OH261447 4.355 9.489 12.066 0.2692 1.0408 -0.2901 34958TIP3 H161448 4.299 9.463 11.993 -1.4750 1.4860 0.8243 34958TIP3 H261449 4.305 9.465 12.144 2.3081 0.0591 0.8014 34959TIP3 OH261450 4.303 7.222 12.224 -0.6369 0.0417 0.3097 34959TIP3 H161451 4.367 7.180 12.167 -1.2111 0.3861 -0.6165 34959TIP3 H261452 4.347 7.229 12.309 -0.1843 -1.5331 0.2335 34960TIP3 OH261453 6.282 0.919 1.172 -0.3636 -0.2785 0.4921 34960TIP3 H161454 6.270 0.958 1.258 -0.5595 -0.8889 0.7501 34960TIP3 H261455 6.194 0.897 1.142 -0.3436 0.3772 -0.0880 34961TIP3 OH261456 1.676 11.277 2.520 -0.0605 -0.0978 0.2421 34961TIP3 H161457 1.769 11.299 2.526 -0.1541 0.0183 1.3723 34961TIP3 H261458 1.640 11.299 2.606 -1.3176 0.6919 -0.4549 34962TIP3 OH261459 7.182 9.647 11.247 0.7642 -0.4368 -0.1493 34962TIP3 H161460 7.274 9.623 11.239 0.9202 0.5707 -1.7697 34962TIP3 H261461 7.137 9.592 11.184 0.2719 -0.7228 0.4363 34963TIP3 OH261462 4.680 9.831 11.673 -0.1364 -0.0753 0.2450 34963TIP3 H161463 4.649 9.849 11.584 1.8829 1.6799 -0.1816 34963TIP3 H261464 4.603 9.845 11.728 -0.5869 2.6878 -0.8910 34964TIP3 OH261465 4.704 11.726 4.225 -0.5334 0.2408 -0.1927 34964TIP3 H161466 4.614 11.750 4.205 0.1796 1.0982 -2.6956 34964TIP3 H261467 4.737 11.801 4.276 -1.4615 -0.5568 1.7003 34965TIP3 OH261468 9.586 9.554 0.279 0.6976 -0.1047 0.2490 34965TIP3 H161469 9.584 9.463 0.306 0.9263 0.3315 1.8320 34965TIP3 H261470 9.660 9.592 0.326 -0.5343 1.3228 1.1498 34966TIP3 OH261471 7.987 3.535 12.905 0.6785 0.1883 0.1759 34966TIP3 H161472 8.042 3.603 12.866 2.2556 -1.0235 0.2071 34966TIP3 H261473 7.947 3.577 12.981 1.0120 1.2956 -0.2405 34967TIP3 OH261474 1.068 4.939 11.325 0.0452 0.7186 0.2400 34967TIP3 H161475 1.145 4.943 11.269 0.8559 -0.3001 1.2456 34967TIP3 H261476 1.100 4.966 11.411 -0.1390 -1.8559 1.2068 34968TIP3 OH261477 9.062 3.050 2.741 0.3587 0.0877 0.5828 34968TIP3 H161478 9.060 3.026 2.834 -0.1465 -1.1406 0.2858 34968TIP3 H261479 9.150 3.085 2.727 -0.2708 2.4679 2.0059 34969TIP3 OH261480 9.920 7.625 12.635 -0.1842 -0.1027 0.7214 34969TIP3 H161481 9.856 7.660 12.696 -0.3887 -0.8853 0.9663 34969TIP3 H261482 9.991 7.690 12.635 -1.1673 1.0033 0.0830 34970TIP3 OH261483 8.624 3.694 8.233 -0.5514 0.1507 -0.4646 34970TIP3 H161484 8.610 3.746 8.154 1.3503 0.1973 -0.8198 34970TIP3 H261485 8.694 3.634 8.210 -0.8254 -0.6970 0.8172 34971TIP3 OH261486 4.846 2.592 10.458 -0.0092 0.2679 -0.3612 34971TIP3 H161487 4.837 2.530 10.530 0.9881 1.2710 0.6765 34971TIP3 H261488 4.808 2.673 10.492 0.2871 0.7017 -1.0437 34972TIP3 OH261489 4.313 3.029 1.985 0.0657 0.4035 -0.0254 34972TIP3 H161490 4.380 3.035 2.053 0.9452 -1.4138 -0.6545 34972TIP3 H261491 4.246 3.091 2.012 -0.6669 -1.6577 3.6721 34973TIP3 OH261492 5.473 11.799 1.964 -0.8781 0.0143 -0.2883 34973TIP3 H161493 5.417 11.814 1.889 -0.6086 0.5284 -0.3892 34973TIP3 H261494 5.442 11.716 2.001 -0.2514 -0.8554 -1.6473 34974TIP3 OH261495 8.882 4.203 4.207 -0.0301 0.5059 -0.8544 34974TIP3 H161496 8.865 4.247 4.290 -0.3009 1.4552 -1.3868 34974TIP3 H261497 8.919 4.118 4.231 0.3584 0.9584 0.2198 34975TIP3 OH261498 3.403 11.332 0.499 0.5475 0.2304 0.2970 34975TIP3 H161499 3.309 11.319 0.506 0.3618 1.4065 0.2075 34975TIP3 H261500 3.436 11.323 0.589 0.5368 -1.2977 0.1839 34976TIP3 OH261501 9.332 1.238 13.126 -0.6344 -0.0082 0.0657 34976TIP3 H161502 9.266 1.226 13.058 -1.3213 0.9425 0.5336 34976TIP3 H261503 9.383 1.314 13.097 -1.5613 1.0266 1.0625 34977TIP3 OH261504 11.700 1.673 9.607 -0.5273 -0.1706 -0.0474 34977TIP3 H161505 11.629 1.612 9.628 -1.7954 0.6319 -1.7446 34977TIP3 H261506 11.715 1.660 9.513 0.7067 0.6005 0.0175 34978TIP3 OH261507 2.669 0.191 9.197 0.6510 -0.0875 -0.3479 34978TIP3 H161508 2.664 0.165 9.105 -0.7866 -2.3103 0.2553 34978TIP3 H261509 2.700 0.112 9.242 -0.0543 0.4845 1.2097 34979TIP3 OH261510 6.681 2.468 9.315 0.6704 -0.8079 -0.0165 34979TIP3 H161511 6.663 2.375 9.325 -2.3646 -0.1885 1.6102 34979TIP3 H261512 6.610 2.500 9.258 1.4445 0.5582 -0.2560 34980TIP3 OH261513 9.045 7.545 12.037 -0.0299 -0.9094 0.4834 34980TIP3 H161514 9.048 7.579 12.126 0.6294 -1.5311 0.7090 34980TIP3 H261515 8.957 7.509 12.027 0.1880 -1.6655 1.2096 34981TIP3 OH261516 5.779 10.588 11.045 0.5273 0.3665 -0.0336 34981TIP3 H161517 5.749 10.503 11.077 0.9669 -0.3180 -1.3798 34981TIP3 H261518 5.869 10.595 11.077 -0.3131 1.5329 2.3025 34982TIP3 OH261519 10.261 8.651 11.498 -0.0243 -0.4226 0.3514 34982TIP3 H161520 10.309 8.669 11.417 0.0068 -1.5388 0.1011 34982TIP3 H261521 10.318 8.592 11.547 -1.3101 -2.1740 -0.1742 34983TIP3 OH261522 9.768 9.699 2.243 -0.0147 -0.4440 0.7596 34983TIP3 H161523 9.679 9.733 2.256 0.1175 0.6726 -0.8611 34983TIP3 H261524 9.776 9.627 2.305 -1.5889 0.2622 1.8553 34984TIP3 OH261525 0.567 1.538 12.928 0.1767 0.3645 -0.6152 34984TIP3 H161526 0.575 1.610 12.991 -1.0931 -0.5437 0.6311 34984TIP3 H261527 0.516 1.576 12.856 -0.0575 0.8514 -0.2031 34985TIP3 OH261528 5.316 3.263 11.845 0.5050 -0.3630 0.4926 34985TIP3 H161529 5.331 3.210 11.766 -2.0370 1.8715 -1.6866 34985TIP3 H261530 5.235 3.310 11.827 0.9717 1.9202 3.5952 34986TIP3 OH261531 2.111 8.726 1.887 0.2994 0.3934 -0.3922 34986TIP3 H161532 2.202 8.697 1.891 0.6623 1.5838 0.5745 34986TIP3 H261533 2.061 8.647 1.865 1.6200 -0.1350 -1.6041 34987TIP3 OH261534 10.676 10.606 10.163 -0.1331 -1.2115 0.5189 34987TIP3 H161535 10.647 10.627 10.074 -0.2392 -0.2926 0.7557 34987TIP3 H261536 10.769 10.587 10.154 -0.3928 -2.3456 0.0347 34988TIP3 OH261537 9.283 5.887 2.897 -0.1830 -0.2003 0.0756 34988TIP3 H161538 9.250 5.839 2.821 2.0787 -1.3656 -0.2670 34988TIP3 H261539 9.304 5.974 2.863 -0.8419 -0.1460 -0.2030 34989TIP3 OH261540 4.493 9.940 12.427 0.3890 -0.0228 0.2178 34989TIP3 H161541 4.505 9.987 12.345 0.6677 1.8129 1.2627 34989TIP3 H261542 4.560 9.975 12.485 -0.0072 -1.0482 1.3346 34990TIP3 OH261543 9.867 0.297 11.295 -0.3994 -0.0110 -0.4853 34990TIP3 H161544 9.893 0.357 11.226 -1.5217 0.5913 -0.4213 34990TIP3 H261545 9.906 0.333 11.375 1.2908 -0.9689 -0.8401 34991TIP3 OH261546 8.582 7.651 11.127 0.0781 -0.0975 0.3488 34991TIP3 H161547 8.654 7.591 11.146 -1.3628 -1.3240 2.2022 34991TIP3 H261548 8.545 7.618 11.045 0.3913 -0.6505 0.4270 34992TIP3 OH261549 0.297 6.985 1.656 -0.7429 -0.3579 -0.2042 34992TIP3 H161550 0.260 7.065 1.696 0.5502 -0.3815 1.1147 34992TIP3 H261551 0.389 7.006 1.640 -0.4042 -1.5550 0.0783 34993TIP3 OH261552 10.474 10.470 10.312 -0.5656 0.3825 0.3836 34993TIP3 H161553 10.545 10.511 10.263 0.6353 0.3174 1.9637 34993TIP3 H261554 10.493 10.377 10.310 -0.0425 0.4407 1.5890 34994TIP3 OH261555 7.879 3.651 10.103 0.1666 -0.1537 -0.2323 34994TIP3 H161556 7.848 3.735 10.137 3.5358 0.1520 2.7705 34994TIP3 H261557 7.942 3.674 10.034 0.2672 -0.2474 -0.1733 34995TIP3 OH261558 11.419 9.144 2.488 -0.0377 -0.1281 -0.4100 34995TIP3 H161559 11.459 9.098 2.414 -1.2026 -0.7443 -0.6827 34995TIP3 H261560 11.356 9.082 2.523 1.0845 -0.1958 1.6726 34996TIP3 OH261561 6.590 8.989 1.789 -0.4076 0.3458 -0.5292 34996TIP3 H161562 6.530 9.062 1.774 -0.2173 0.1766 -2.2523 34996TIP3 H261563 6.544 8.913 1.754 0.7291 0.1883 -1.7117 34997TIP3 OH261564 8.110 1.366 2.587 0.0403 0.7119 0.2622 34997TIP3 H161565 8.097 1.448 2.541 2.2735 0.6468 -0.6137 34997TIP3 H261566 8.056 1.302 2.540 0.2868 1.1766 -0.6665 34998TIP3 OH261567 7.509 4.528 12.483 0.6001 -0.6790 0.8541 34998TIP3 H161568 7.580 4.507 12.544 0.3266 1.2805 1.9518 34998TIP3 H261569 7.477 4.614 12.512 1.4889 1.2051 -2.9647 34999TIP3 OH261570 9.395 5.141 10.552 0.2958 -0.0750 -0.0467 34999TIP3 H161571 9.328 5.196 10.594 0.3426 -0.8485 1.0733 34999TIP3 H261572 9.369 5.051 10.573 1.9533 -0.3870 0.8890 35000TIP3 OH261573 6.327 1.307 9.568 0.8592 0.5106 0.0971 35000TIP3 H161574 6.282 1.391 9.570 1.4489 0.8196 1.0531 35000TIP3 H261575 6.258 1.243 9.556 -0.0193 0.8886 2.5882 35001TIP3 OH261576 8.029 2.099 2.192 -0.1476 -0.6773 0.2366 35001TIP3 H161577 7.947 2.104 2.143 -0.9390 -0.0432 1.5622 35001TIP3 H261578 8.082 2.172 2.158 1.6526 -3.3810 -3.5181 35002TIP3 OH261579 9.252 4.180 12.229 0.2421 0.3529 -0.6868 35002TIP3 H161580 9.267 4.151 12.319 1.4281 -1.3735 -1.4118 35002TIP3 H261581 9.183 4.246 12.237 -1.1130 -1.1939 1.2816 35003TIP3 OH261582 6.430 10.028 0.316 0.8972 0.3852 -0.5353 35003TIP3 H161583 6.387 10.024 0.230 2.0148 0.0645 -1.1023 35003TIP3 H261584 6.472 10.113 0.318 0.6289 0.5138 -0.1665 35004TIP3 OH261585 1.017 5.871 4.565 -0.2392 -0.3908 -0.0802 35004TIP3 H161586 1.006 5.885 4.659 0.2317 -1.3273 0.1255 35004TIP3 H261587 0.929 5.883 4.528 -0.5296 -0.5649 0.5526 35005TIP3 OH261588 5.940 4.622 4.964 -0.9641 -0.7773 0.2049 35005TIP3 H161589 5.894 4.640 4.882 1.6470 1.8644 -0.8618 35005TIP3 H261590 5.979 4.536 4.951 -2.1625 -1.2469 -0.4985 35006TIP3 OH261591 4.131 8.202 9.492 0.2284 -0.0224 -0.0652 35006TIP3 H161592 4.097 8.272 9.435 0.9544 1.4762 1.2438 35006TIP3 H261593 4.108 8.121 9.447 0.9020 1.0792 -2.5478 35007TIP3 OH261594 0.745 8.022 12.064 -0.0559 -0.1435 -0.3673 35007TIP3 H161595 0.715 8.106 12.101 3.2843 0.3657 1.6049 35007TIP3 H261596 0.755 8.040 11.970 -1.5791 0.8916 -0.3786 35008TIP3 OH261597 6.867 4.720 4.084 -0.4116 -0.4237 0.0978 35008TIP3 H161598 6.942 4.750 4.032 -0.0057 -1.1143 0.2719 35008TIP3 H261599 6.811 4.674 4.021 1.1847 -3.2889 0.6142 35009TIP3 OH261600 6.203 8.102 3.240 -0.1366 -0.4905 -0.0719 35009TIP3 H161601 6.146 8.051 3.182 -1.4518 0.3716 0.4179 35009TIP3 H261602 6.179 8.193 3.223 -1.2982 -0.2283 2.4954 35010TIP3 OH261603 10.378 2.975 3.702 -0.1735 -0.5072 -0.0630 35010TIP3 H161604 10.391 3.046 3.639 0.6914 0.3374 1.0321 35010TIP3 H261605 10.428 2.902 3.666 1.8799 0.5355 0.5127 35011TIP3 OH261606 2.565 4.449 0.210 -0.8687 -0.4979 -0.3504 35011TIP3 H161607 2.582 4.463 0.117 -0.0909 1.8153 0.0740 35011TIP3 H261608 2.649 4.421 0.246 -1.0276 -0.8310 -0.2311 35012TIP3 OH261609 0.470 10.681 1.031 0.3830 0.7570 0.1529 35012TIP3 H161610 0.451 10.774 1.020 0.8251 0.8666 0.3142 35012TIP3 H261611 0.556 10.669 0.991 -0.3685 0.0947 -1.3516 35013TIP3 OH261612 9.038 10.207 13.154 0.5295 -0.0452 0.2373 35013TIP3 H161613 8.993 10.255 13.223 0.9262 -1.6672 1.7137 35013TIP3 H261614 9.129 10.205 13.182 1.0970 0.9751 -1.3973 35014TIP3 OH261615 5.791 5.285 2.315 -0.8037 -0.3896 0.2322 35014TIP3 H161616 5.845 5.287 2.236 0.9548 -2.2579 1.2782 35014TIP3 H261617 5.706 5.253 2.286 -0.9481 1.2148 -1.2339 35015TIP3 OH261618 0.182 0.055 12.245 0.5151 -0.4002 0.4467 35015TIP3 H161619 0.129 0.019 12.174 1.5680 -2.1166 0.4790 35015TIP3 H261620 0.187 -0.016 12.310 1.2694 0.3991 1.2996 35016TIP3 OH261621 4.226 0.131 12.663 0.0273 -0.0916 0.3592 35016TIP3 H161622 4.179 0.049 12.674 1.4566 -1.1288 -0.9065 35016TIP3 H261623 4.312 0.116 12.701 -0.1312 1.3375 1.4147 35017TIP3 OH261624 6.451 5.930 11.159 0.5480 -0.1228 0.2754 35017TIP3 H161625 6.493 5.886 11.085 -0.1835 1.3658 -1.0684 35017TIP3 H261626 6.451 6.023 11.135 0.4824 0.4285 2.2465 35018TIP3 OH261627 4.614 10.327 5.012 0.3095 -0.5326 0.1704 35018TIP3 H161628 4.520 10.314 5.028 0.5174 -2.3930 0.1199 35018TIP3 H261629 4.626 10.422 5.013 -1.6374 -0.2462 -0.1771 35019TIP3 OH261630 3.072 3.150 9.198 -0.1329 -0.2151 -0.1841 35019TIP3 H161631 3.068 3.242 9.223 -0.4895 -0.3882 0.4037 35019TIP3 H261632 3.144 3.114 9.249 0.5234 -0.0911 -1.0003 35020TIP3 OH261633 6.983 11.744 2.069 -0.1268 1.2038 -0.4810 35020TIP3 H161634 6.949 11.691 2.142 0.3388 1.6950 0.1053 35020TIP3 H261635 7.056 11.693 2.034 -1.3828 0.1700 -1.7098 35021TIP3 OH261636 11.555 0.981 1.355 -0.1598 0.0956 -0.7137 35021TIP3 H161637 11.626 0.923 1.383 -1.7250 -1.1614 0.8690 35021TIP3 H261638 11.587 1.020 1.274 0.8188 -3.3799 -2.1889 35022TIP3 OH261639 9.297 11.757 10.493 -0.1982 -0.5759 -0.0020 35022TIP3 H161640 9.250 11.729 10.414 0.6870 -2.0199 -0.0586 35022TIP3 H261641 9.329 11.845 10.472 0.3129 -1.0675 -1.4123 35023TIP3 OH261642 0.820 1.149 10.412 -0.0606 0.0620 -0.2630 35023TIP3 H161643 0.805 1.236 10.373 0.4641 -0.3885 -1.5532 35023TIP3 H261644 0.732 1.115 10.430 -0.2548 1.5632 1.9928 35024TIP3 OH261645 7.715 11.288 12.024 0.1949 0.7203 0.5624 35024TIP3 H161646 7.762 11.359 11.981 -1.0394 0.5518 -1.1487 35024TIP3 H261647 7.624 11.317 12.028 -0.2620 -0.5802 0.2135 35025TIP3 OH261648 8.295 8.763 12.560 -0.3136 0.3535 0.0122 35025TIP3 H161649 8.268 8.838 12.613 -0.2737 1.1173 -1.0276 35025TIP3 H261650 8.306 8.692 12.623 0.7995 1.5136 1.1679 35026TIP3 OH261651 9.656 5.605 12.363 -0.1962 0.0932 -0.1135 35026TIP3 H161652 9.654 5.701 12.369 -3.0150 -0.0115 2.4193 35026TIP3 H261653 9.575 5.582 12.318 -0.8584 -1.1602 1.6288 35027TIP3 OH261654 3.616 5.111 0.561 0.4866 0.1288 0.7570 35027TIP3 H161655 3.711 5.103 0.555 0.5003 0.5461 0.2757 35027TIP3 H261656 3.602 5.183 0.622 0.5570 1.6571 -0.9178 35028TIP3 OH261657 8.256 9.725 8.566 0.0598 0.1458 0.2999 35028TIP3 H161658 8.218 9.638 8.555 3.0586 -1.1106 -1.4025 35028TIP3 H261659 8.288 9.725 8.657 0.0630 -0.5466 0.3052 35029TIP3 OH261660 5.503 10.574 12.989 0.3013 0.3139 0.0271 35029TIP3 H161661 5.595 10.551 12.977 0.2360 -0.1756 0.4656 35029TIP3 H261662 5.458 10.491 13.003 -0.0057 0.6421 1.1128 35030TIP3 OH261663 4.652 10.506 9.974 0.2780 -0.4210 0.6238 35030TIP3 H161664 4.671 10.592 9.938 -0.0075 -0.9402 -0.8483 35030TIP3 H261665 4.738 10.465 9.986 0.3377 -0.7743 -0.8853 35031TIP3 OH261666 11.611 4.197 11.568 -0.4268 0.3033 0.1257 35031TIP3 H161667 11.537 4.187 11.508 0.2161 0.3948 -0.6950 35031TIP3 H261668 11.609 4.290 11.592 -1.0939 0.1284 0.8080 35032TIP3 OH261669 10.913 9.302 9.981 0.5014 0.9240 -0.5401 35032TIP3 H161670 10.832 9.297 10.031 0.0672 1.2394 -1.1962 35032TIP3 H261671 10.964 9.372 10.022 0.9123 0.0328 0.5264 35033TIP3 OH261672 2.099 4.518 11.286 0.1936 -0.3180 0.4252 35033TIP3 H161673 2.102 4.545 11.378 -1.9045 -0.6470 0.6191 35033TIP3 H261674 2.045 4.440 11.285 0.9984 -0.9000 -0.9931 35034TIP3 OH261675 9.342 7.885 11.475 -0.4003 0.0505 0.1243 35034TIP3 H161676 9.250 7.904 11.492 -0.6984 -0.7781 -0.4978 35034TIP3 H261677 9.363 7.936 11.397 -1.0522 -1.6688 -1.2293 35035TIP3 OH261678 9.426 3.114 9.906 -0.5943 -0.6182 0.4784 35035TIP3 H161679 9.488 3.053 9.946 -3.0771 -3.0916 0.8763 35035TIP3 H261680 9.387 3.161 9.980 0.2119 0.4131 0.2804 35036TIP3 OH261681 7.816 1.123 8.514 -0.4238 0.0409 0.5770 35036TIP3 H161682 7.818 1.041 8.564 0.8682 0.6545 1.5695 35036TIP3 H261683 7.738 1.169 8.546 -1.6294 -1.1082 -0.5642 35037TIP3 OH261684 7.496 5.152 11.684 0.0155 -0.3507 0.1425 35037TIP3 H161685 7.481 5.093 11.610 0.1291 -0.5675 0.2916 35037TIP3 H261686 7.410 5.188 11.703 -0.2332 -1.2056 0.6711 35038TIP3 OH261687 0.768 7.610 3.420 0.5811 -0.5947 0.2202 35038TIP3 H161688 0.773 7.515 3.431 -1.4356 -0.4961 3.1403 35038TIP3 H261689 0.675 7.628 3.411 0.8886 1.1503 0.2608 35039TIP3 OH261690 2.828 5.819 0.628 -0.1686 0.4399 0.4936 35039TIP3 H161691 2.805 5.830 0.536 -1.0402 2.0117 0.8742 35039TIP3 H261692 2.834 5.908 0.663 1.3205 -0.0904 1.6935 35040TIP3 OH261693 0.681 3.843 3.850 0.2526 0.1366 -0.0602 35040TIP3 H161694 0.688 3.926 3.896 -0.0510 -0.0710 0.3646 35040TIP3 H261695 0.729 3.856 3.769 0.0634 0.7801 -0.0691 35041TIP3 OH261696 10.529 4.883 8.345 0.1432 0.2450 -0.3024 35041TIP3 H161697 10.549 4.945 8.275 -2.6485 1.4673 -0.1465 35041TIP3 H261698 10.472 4.818 8.305 1.8231 -1.4664 -0.0811 35042TIP3 OH261699 2.652 0.808 8.427 -0.7772 0.1817 0.0389 35042TIP3 H161700 2.594 0.836 8.356 -1.2631 0.8607 0.6852 35042TIP3 H261701 2.615 0.725 8.456 -0.2995 -0.3390 -0.8008 35043TIP3 OH261702 11.068 8.503 4.250 0.3010 -0.2434 -0.0853 35043TIP3 H161703 11.035 8.587 4.283 1.8695 0.5666 -0.4568 35043TIP3 H261704 11.079 8.449 4.329 -0.1595 0.1135 0.2282 35044TIP3 OH261705 4.690 3.315 13.113 -0.2181 -0.0069 -0.1474 35044TIP3 H161706 4.706 3.398 13.069 -0.0513 0.8308 1.4141 35044TIP3 H261707 4.716 3.248 13.049 0.2925 1.1378 -1.1816 35045TIP3 OH261708 2.668 8.387 3.849 0.6247 0.2559 0.1452 35045TIP3 H161709 2.701 8.453 3.909 1.6991 -0.3942 0.2902 35045TIP3 H261710 2.629 8.438 3.777 2.0067 1.0575 -0.0634 35046TIP3 OH261711 5.451 1.132 7.828 -0.2185 0.1213 -0.0257 35046TIP3 H161712 5.370 1.080 7.830 -1.4381 1.8152 -1.7910 35046TIP3 H261713 5.520 1.068 7.809 -1.4133 -1.1153 -0.3653 35047TIP3 OH261714 5.744 8.247 9.550 -0.0824 -0.1716 -0.1705 35047TIP3 H161715 5.660 8.240 9.594 -0.3369 1.0702 -0.4286 35047TIP3 H261716 5.755 8.163 9.505 -1.0134 -0.4673 0.1426 35048TIP3 OH261717 10.394 7.953 1.602 -0.1887 0.3211 0.2824 35048TIP3 H161718 10.485 7.930 1.621 0.0128 0.0658 -0.8982 35048TIP3 H261719 10.345 7.916 1.674 0.3595 -2.0518 -0.4623 35049TIP3 OH261720 1.260 1.859 10.825 -0.0763 -0.2890 0.4924 35049TIP3 H161721 1.314 1.796 10.780 -0.8167 -0.0283 -0.8061 35049TIP3 H261722 1.282 1.849 10.918 0.8535 -1.4202 0.1561 35050TIP3 OH261723 9.715 0.173 10.538 -0.5429 0.0845 0.5587 35050TIP3 H161724 9.807 0.164 10.514 -0.5101 1.2766 0.1744 35050TIP3 H261725 9.669 0.183 10.455 -1.0646 -0.7581 0.7331 35051TIP3 OH261726 4.658 8.467 12.924 -0.2268 -0.3509 0.2938 35051TIP3 H161727 4.679 8.443 13.014 1.5759 1.2467 0.3565 35051TIP3 H261728 4.736 8.511 12.892 -1.3039 0.2698 -1.6384 35052TIP3 OH261729 0.903 3.668 1.907 0.4004 -0.2079 -0.1873 35052TIP3 H161730 0.841 3.634 1.971 -0.5303 0.6594 -0.5910 35052TIP3 H261731 0.977 3.608 1.911 0.8139 0.3764 2.3993 35053TIP3 OH261732 1.820 9.823 8.721 0.2191 0.0300 0.2249 35053TIP3 H161733 1.906 9.784 8.704 -0.8360 -1.8264 -1.2477 35053TIP3 H261734 1.778 9.763 8.782 -0.0720 0.9249 0.9267 35054TIP3 OH261735 4.134 1.893 8.461 0.1571 -0.2647 0.0223 35054TIP3 H161736 4.097 1.836 8.394 -0.5040 -0.0130 0.1663 35054TIP3 H261737 4.112 1.850 8.544 -0.1220 0.0668 0.1226 35055TIP3 OH261738 8.813 11.033 1.104 -0.4845 -0.3079 0.0789 35055TIP3 H161739 8.776 10.948 1.080 -2.3506 0.7563 -1.0671 35055TIP3 H261740 8.770 11.057 1.186 -0.0315 -0.4197 0.3522 35056TIP3 OH261741 6.391 4.845 0.999 -0.3919 -0.2678 -0.2782 35056TIP3 H161742 6.442 4.921 1.029 -0.8648 0.3200 -0.9128 35056TIP3 H261743 6.308 4.883 0.969 -0.7944 -1.0914 -0.2288 35057TIP3 OH261744 2.772 10.770 3.192 -0.2505 0.0219 0.0054 35057TIP3 H161745 2.715 10.819 3.250 1.1301 -1.4464 2.7957 35057TIP3 H261746 2.723 10.690 3.172 -0.5078 0.2860 -0.4406 35058TIP3 OH261747 5.102 2.889 0.892 -0.2214 -0.0089 -0.4280 35058TIP3 H161748 5.132 2.891 0.983 -0.8052 0.7902 -0.2428 35058TIP3 H261749 5.081 2.797 0.876 1.3416 -0.4159 -0.2471 35059TIP3 OH261750 7.002 3.079 1.151 -0.5358 0.7383 -0.5174 35059TIP3 H161751 6.995 3.134 1.073 -1.5893 2.0963 0.4712 35059TIP3 H261752 7.018 3.141 1.222 2.8123 -0.6217 0.1256 35060TIP3 OH261753 7.711 5.808 2.148 0.3761 0.1963 0.1046 35060TIP3 H161754 7.650 5.736 2.165 0.8408 -0.0725 0.6993 35060TIP3 H261755 7.734 5.841 2.235 3.2527 -1.5701 0.1537 35061TIP3 OH261756 10.796 4.297 10.147 -0.3210 -0.0895 -0.1002 35061TIP3 H161757 10.879 4.271 10.107 -1.2432 -0.0111 -2.1678 35061TIP3 H261758 10.817 4.309 10.240 1.3374 -2.7588 -0.0467 35062TIP3 OH261759 8.022 4.549 3.861 -0.3707 0.1150 0.1011 35062TIP3 H161760 7.947 4.584 3.909 0.0432 0.9620 0.1585 35062TIP3 H261761 8.003 4.571 3.770 -1.2183 -1.6087 -0.1699 35063TIP3 OH261762 7.017 7.487 8.203 -0.1971 0.1652 -0.2081 35063TIP3 H161763 7.056 7.558 8.255 -1.7694 1.1654 -0.3342 35063TIP3 H261764 7.055 7.407 8.240 -0.2218 0.9296 1.5648 35064TIP3 OH261765 7.532 7.438 0.038 -0.3078 -0.7473 -0.4175 35064TIP3 H161766 7.545 7.495 -0.038 0.9679 0.4150 0.6181 35064TIP3 H261767 7.583 7.359 0.018 1.0212 0.0498 -0.2985 35065TIP3 OH261768 2.671 4.650 3.251 0.5430 0.2913 -0.6101 35065TIP3 H161769 2.678 4.673 3.159 -0.3388 -0.4306 -0.8767 35065TIP3 H261770 2.683 4.733 3.297 -0.5961 0.9682 -1.4547 35066TIP3 OH261771 6.836 10.912 10.112 0.2631 0.0992 -0.6606 35066TIP3 H161772 6.899 10.895 10.181 -0.0945 -1.6018 -0.7182 35066TIP3 H261773 6.883 10.970 10.051 1.2711 -0.0092 -0.0104 35067TIP3 OH261774 4.686 0.629 10.455 0.2971 -0.2561 0.2630 35067TIP3 H161775 4.646 0.668 10.377 -0.0049 -0.3201 0.3835 35067TIP3 H261776 4.623 0.646 10.525 0.6255 -0.0913 0.5188 35068TIP3 OH261777 4.111 2.366 9.031 0.4609 -0.0357 -0.3133 35068TIP3 H161778 4.038 2.399 8.978 0.1263 -3.0802 -1.9305 35068TIP3 H261779 4.086 2.387 9.121 -0.6024 2.2152 -1.0501 35069TIP3 OH261780 9.534 7.160 0.454 0.4014 -0.2180 -0.0979 35069TIP3 H161781 9.491 7.203 0.381 2.0089 -0.9481 -1.5620 35069TIP3 H261782 9.517 7.066 0.441 1.8470 -0.4762 -0.3911 35070TIP3 OH261783 3.712 3.845 12.051 0.7323 -0.3874 0.7020 35070TIP3 H161784 3.623 3.845 12.018 0.3520 0.3022 1.7023 35070TIP3 H261785 3.719 3.765 12.104 0.4462 -0.0069 1.3138 35071TIP3 OH261786 3.935 4.495 1.287 -0.1456 0.3736 -0.7625 35071TIP3 H161787 4.018 4.461 1.321 -1.1246 -1.7078 -0.3048 35071TIP3 H261788 3.960 4.574 1.239 2.5137 -1.5949 -2.9680 35072TIP3 OH261789 7.870 3.054 10.179 -0.1439 -0.1180 0.2928 35072TIP3 H161790 7.947 3.109 10.190 0.6269 -0.9536 -0.7138 35072TIP3 H261791 7.896 2.969 10.215 -1.3285 0.1381 1.8597 35073TIP3 OH261792 2.181 7.698 2.595 0.6017 -1.0104 -0.1097 35073TIP3 H161793 2.157 7.710 2.687 1.2715 -2.0369 0.2124 35073TIP3 H261794 2.223 7.781 2.571 -0.9000 -0.1590 0.0498 35074TIP3 OH261795 11.265 6.855 1.428 -0.3905 0.7792 0.0139 35074TIP3 H161796 11.263 6.951 1.430 -0.7865 0.7888 -0.7319 35074TIP3 H261797 11.204 6.831 1.359 1.5636 0.0744 -1.5608 35075TIP3 OH261798 8.114 5.831 0.657 0.7757 -0.1798 0.7015 35075TIP3 H161799 8.051 5.778 0.609 -0.0783 0.3397 1.2151 35075TIP3 H261800 8.154 5.887 0.591 -0.6016 0.7361 0.6117 35076TIP3 OH261801 1.151 9.588 2.336 -0.0930 0.2150 -0.1885 35076TIP3 H161802 1.196 9.520 2.286 -0.1803 -1.1875 1.5704 35076TIP3 H261803 1.068 9.548 2.363 -1.0062 1.6692 -0.6730 35077TIP3 OH261804 7.215 7.854 2.965 -0.1402 0.1003 -0.1576 35077TIP3 H161805 7.301 7.864 2.924 0.5238 -0.3527 1.0726 35077TIP3 H261806 7.205 7.932 3.019 -0.0392 -0.3287 0.4927 35078TIP3 OH261807 0.223 6.276 0.816 0.1172 0.3346 0.2593 35078TIP3 H161808 0.288 6.222 0.770 0.8792 0.5727 1.0238 35078TIP3 H261809 0.148 6.278 0.757 0.3570 -0.9259 -0.1281 35079TIP3 OH261810 4.557 4.315 4.316 0.0635 0.0285 0.4545 35079TIP3 H161811 4.488 4.252 4.297 -0.4171 0.2352 1.4349 35079TIP3 H261812 4.614 4.271 4.379 -0.3914 0.6280 1.3084 35080TIP3 OH261813 2.743 5.617 5.215 -0.4261 -0.1170 -1.1149 35080TIP3 H161814 2.797 5.566 5.156 -1.2283 -2.1277 -0.2119 35080TIP3 H261815 2.797 5.629 5.293 -0.7036 -0.8203 -0.8002 35081TIP3 OH261816 7.380 2.736 11.761 0.1772 -0.1435 -0.0953 35081TIP3 H161817 7.466 2.762 11.727 0.8932 -1.6648 0.4078 35081TIP3 H261818 7.317 2.772 11.699 1.3243 -1.1377 -1.9532 35082TIP3 OH261819 11.094 9.713 12.119 -0.4697 0.7367 -0.1737 35082TIP3 H161820 11.068 9.677 12.035 -0.7841 -0.8880 0.5835 35082TIP3 H261821 11.041 9.792 12.129 0.2695 1.4935 -1.8955 35083TIP3 OH261822 7.184 3.010 0.601 0.2879 -0.0920 0.0782 35083TIP3 H161823 7.199 2.978 0.690 1.6897 -0.7414 -0.3793 35083TIP3 H261824 7.106 3.066 0.610 0.2940 -0.2719 1.6742 35084TIP3 OH261825 11.114 2.272 10.953 -0.5886 -0.3233 -0.0522 35084TIP3 H161826 11.102 2.224 11.035 -1.1689 -0.6117 -0.3016 35084TIP3 H261827 11.107 2.206 10.885 1.1235 -0.2985 -0.3111 35085TIP3 OH261828 7.937 1.934 11.128 0.3908 0.2634 0.3716 35085TIP3 H161829 7.980 1.917 11.212 -1.2172 1.5245 1.5260 35085TIP3 H261830 7.844 1.915 11.144 0.4022 -2.6791 -2.0993 35086TIP3 OH261831 5.988 8.589 2.113 -1.0102 0.4882 -0.1264 35086TIP3 H161832 6.010 8.675 2.149 -1.0659 -0.5167 2.5946 35086TIP3 H261833 5.900 8.571 2.146 -0.2651 -1.3639 1.0200 35087TIP3 OH261834 7.574 0.075 9.077 -0.4165 -0.2474 -0.1464 35087TIP3 H161835 7.667 0.054 9.070 -0.4516 -0.7664 0.8767 35087TIP3 H261836 7.529 -0.001 9.040 -0.4445 -0.1260 -0.3634 35088TIP3 OH261837 11.126 2.725 9.791 -0.1942 -0.2690 0.3392 35088TIP3 H161838 11.174 2.643 9.803 -0.1992 -0.2794 0.2883 35088TIP3 H261839 11.107 2.756 9.879 0.5739 0.1300 0.3718 35089TIP3 OH261840 10.949 9.856 0.546 -0.1075 -0.1942 0.4746 35089TIP3 H161841 10.959 9.763 0.568 0.1152 -0.4646 -0.6907 35089TIP3 H261842 10.965 9.902 0.629 -0.0912 -1.1844 1.0391 35090TIP3 OH261843 5.892 4.958 2.819 -0.3135 -0.8217 -0.9840 35090TIP3 H161844 5.881 5.042 2.775 -0.6182 -0.8484 -0.9598 35090TIP3 H261845 5.933 4.980 2.903 -1.4658 -0.5684 -0.4769 35091TIP3 OH261846 2.451 8.853 10.712 -0.2353 0.0650 0.6274 35091TIP3 H161847 2.491 8.930 10.752 -1.3223 0.9985 -0.0046 35091TIP3 H261848 2.519 8.786 10.713 0.7272 1.0321 1.2024 35092TIP3 OH261849 7.982 1.936 12.208 -0.1790 0.1951 -0.0731 35092TIP3 H161850 8.027 1.999 12.152 -1.3984 0.6693 -0.5661 35092TIP3 H261851 7.890 1.962 12.204 -0.5173 -0.7652 0.8545 35093TIP3 OH261852 0.939 6.151 10.194 -0.1730 0.0497 -0.0111 35093TIP3 H161853 0.891 6.090 10.250 -0.7137 0.2608 -0.2273 35093TIP3 H261854 0.893 6.147 10.110 -0.6173 1.1989 0.1489 35094TIP3 OH261855 2.175 7.307 9.793 0.4580 -0.0797 -0.2038 35094TIP3 H161856 2.214 7.315 9.880 -0.4526 0.5010 0.1750 35094TIP3 H261857 2.082 7.326 9.807 0.1160 -0.9455 -1.1466 35095TIP3 OH261858 10.050 10.840 12.488 -0.2558 0.0121 -0.2007 35095TIP3 H161859 10.118 10.805 12.546 0.3377 0.9361 -0.3231 35095TIP3 H261860 10.045 10.777 12.416 1.6608 0.7551 -1.0422 35096TIP3 OH261861 1.066 10.550 11.068 0.4656 0.5010 -0.1618 35096TIP3 H161862 1.074 10.541 10.973 1.4639 -0.0545 -0.0371 35096TIP3 H261863 1.111 10.631 11.089 -0.4875 1.0730 -0.2372 35097TIP3 OH261864 7.826 9.872 10.646 -0.2751 0.2947 -0.3265 35097TIP3 H161865 7.890 9.832 10.705 0.4732 0.4867 -0.9927 35097TIP3 H261866 7.849 9.838 10.559 -1.1713 0.2512 -0.5540 35098TIP3 OH261867 6.940 5.525 0.249 -0.3148 0.1290 0.2878 35098TIP3 H161868 6.956 5.433 0.273 0.0654 0.6496 2.1953 35098TIP3 H261869 6.901 5.564 0.327 2.1801 2.2819 0.6034 35099TIP3 OH261870 1.409 6.029 11.835 -0.6210 -0.5111 0.5332 35099TIP3 H161871 1.441 6.086 11.904 -1.5578 0.1626 0.4302 35099TIP3 H261872 1.321 6.003 11.865 -2.3156 2.1368 -1.6621 35100TIP3 OH261873 5.598 5.761 13.156 0.2971 0.1499 -0.3725 35100TIP3 H161874 5.523 5.737 13.102 0.4067 0.4103 -0.6452 35100TIP3 H261875 5.645 5.827 13.104 0.5626 0.1894 -0.0868 35101TIP3 OH261876 1.120 10.609 0.463 -0.3277 0.0074 -0.5406 35101TIP3 H161877 1.151 10.550 0.531 1.2082 0.8805 -0.4357 35101TIP3 H261878 1.072 10.677 0.510 -0.7361 -0.3065 -0.5031 35102TIP3 OH261879 11.710 0.868 3.509 0.3313 0.4177 -0.1630 35102TIP3 H161880 11.777 0.913 3.561 -0.0721 2.6142 -1.4159 35102TIP3 H261881 11.628 0.906 3.538 -0.4147 -1.9019 1.0109 35103TIP3 OH261882 3.491 3.519 2.796 -0.2156 0.1065 -0.8644 35103TIP3 H161883 3.447 3.593 2.756 0.0981 -0.5942 -2.6116 35103TIP3 H261884 3.427 3.483 2.858 -1.1005 0.6487 -1.4499 35104TIP3 OH261885 2.119 1.179 3.082 -0.2874 0.3663 -0.0008 35104TIP3 H161886 2.134 1.085 3.078 1.1101 0.5622 0.0557 35104TIP3 H261887 2.203 1.218 3.060 -1.2712 1.6362 -1.7847 35105TIP3 OH261888 2.667 6.486 0.623 -0.4384 0.0923 -0.6168 35105TIP3 H161889 2.600 6.483 0.554 -0.6719 -1.9302 -0.3481 35105TIP3 H261890 2.618 6.477 0.705 -0.0297 1.0813 -0.2472 35106TIP3 OH261891 2.736 0.479 10.082 0.1645 -0.1557 0.0328 35106TIP3 H161892 2.740 0.550 10.146 1.7213 1.4317 -1.6689 35106TIP3 H261893 2.709 0.522 10.001 0.7259 -1.5882 -0.9606 35107TIP3 OH261894 0.815 10.226 8.733 -0.3516 0.1650 -0.0670 35107TIP3 H161895 0.754 10.301 8.729 0.4582 0.8621 0.3197 35107TIP3 H261896 0.839 10.219 8.825 1.2417 0.8196 -0.3973 35108TIP3 OH261897 0.110 3.449 10.031 -1.0851 0.2544 0.1806 35108TIP3 H161898 0.088 3.411 9.946 -0.7295 0.1993 0.1142 35108TIP3 H261899 0.176 3.515 10.012 -1.3790 0.5996 0.3512 35109TIP3 OH261900 2.031 9.010 9.408 -0.6454 0.2855 0.2958 35109TIP3 H161901 2.125 9.013 9.425 -0.6232 -2.2155 0.9332 35109TIP3 H261902 2.022 9.038 9.317 0.4269 2.7528 0.8732 35110TIP3 OH261903 0.641 0.140 0.375 -0.7995 -0.1473 -0.0000 35110TIP3 H161904 0.627 0.226 0.415 1.9472 0.5227 -0.3250 35110TIP3 H261905 0.666 0.083 0.447 1.3455 0.3729 -0.2629 35111TIP3 OH261906 6.914 11.101 9.924 0.1677 -0.3699 -0.3012 35111TIP3 H161907 6.860 11.099 9.845 1.5427 1.4514 -1.3634 35111TIP3 H261908 6.991 11.153 9.899 0.9196 -0.2367 2.0777 35112TIP3 OH261909 3.343 0.272 3.529 -0.1934 0.0381 0.4295 35112TIP3 H161910 3.282 0.236 3.593 -2.7288 0.7587 -1.4032 35112TIP3 H261911 3.361 0.360 3.561 -2.2963 0.7893 -0.2664 35113TIP3 OH261912 1.963 4.778 3.173 -0.2899 -0.3463 0.7045 35113TIP3 H161913 1.884 4.819 3.208 1.2289 2.8205 0.7427 35113TIP3 H261914 2.013 4.752 3.250 -0.7839 -1.3662 0.6936 35114TIP3 OH261915 3.524 2.883 0.710 -0.3706 0.3703 -0.6395 35114TIP3 H161916 3.536 2.793 0.680 -2.8531 -0.2669 0.0106 35114TIP3 H261917 3.611 2.911 0.739 0.0731 -2.6895 1.4180 35115TIP3 OH261918 8.114 0.537 4.502 0.3318 -0.3659 -0.6673 35115TIP3 H161919 8.074 0.596 4.438 -0.9616 0.9873 1.2318 35115TIP3 H261920 8.048 0.469 4.516 1.3811 -1.7266 -2.0670 35116TIP3 OH261921 9.994 11.332 10.964 -0.4905 -0.1041 -0.0508 35116TIP3 H161922 10.004 11.309 11.056 1.9363 -1.9579 -0.6693 35116TIP3 H261923 10.006 11.250 10.916 -0.3754 1.0107 -2.0726 35117TIP3 OH261924 10.911 3.256 11.041 0.4721 -0.2259 0.4713 35117TIP3 H161925 10.848 3.282 11.108 -0.6712 2.0309 -1.3488 35117TIP3 H261926 10.991 3.303 11.064 0.4373 -0.3562 0.8709 35118TIP3 OH261927 5.234 11.713 0.720 -0.3820 -0.1190 -0.1721 35118TIP3 H161928 5.268 11.625 0.707 0.4113 0.1244 0.2069 35118TIP3 H261929 5.299 11.757 0.775 0.1936 1.3184 -1.9118 35119TIP3 OH261930 4.497 1.786 3.109 -0.2279 -0.3855 -0.3372 35119TIP3 H161931 4.552 1.768 3.034 -1.0364 -2.8332 -0.4552 35119TIP3 H261932 4.445 1.706 3.120 -1.1337 0.4271 1.9641 35120TIP3 OH261933 3.600 3.429 3.120 0.1444 -0.2274 -0.0845 35120TIP3 H161934 3.582 3.494 3.052 -0.3700 -0.2230 0.0552 35120TIP3 H261935 3.514 3.393 3.142 0.3377 -0.4037 0.3870 35121TIP3 OH261936 7.955 1.847 3.613 0.2006 0.4994 -0.2006 35121TIP3 H161937 8.003 1.897 3.679 -1.2099 3.0874 -0.9647 35121TIP3 H261938 7.986 1.882 3.530 1.5877 -2.3627 -0.9938 35122TIP3 OH261939 4.138 9.876 3.509 -0.1188 -0.5765 -0.0177 35122TIP3 H161940 4.202 9.946 3.495 0.4074 -0.5462 2.2858 35122TIP3 H261941 4.054 9.917 3.488 0.2055 0.7189 1.0469 35123TIP3 OH261942 11.334 0.245 8.306 0.2948 0.2166 0.0155 35123TIP3 H161943 11.297 0.169 8.260 0.6368 -0.6468 1.1217 35123TIP3 H261944 11.271 0.315 8.292 0.6001 0.1292 -2.1500 35124TIP3 OH261945 0.742 7.897 2.985 -0.0656 -0.3701 -0.2998 35124TIP3 H161946 0.740 7.808 3.021 -2.0635 -0.1169 0.3096 35124TIP3 H261947 0.679 7.895 2.913 0.7200 0.2873 -1.0353 35125TIP3 OH261948 10.642 3.667 3.546 0.5805 0.2368 0.6893 35125TIP3 H161949 10.700 3.713 3.485 0.0125 -1.8879 -1.5919 35125TIP3 H261950 10.694 3.592 3.576 -0.1609 -0.3371 0.5435 35126TIP3 OH261951 1.539 9.590 3.720 0.1978 -0.0003 -0.0152 35126TIP3 H161952 1.542 9.498 3.696 -0.3120 0.1342 -0.6126 35126TIP3 H261953 1.449 9.605 3.749 0.4034 0.2010 0.5283 35127TIP3 OH261954 11.698 11.475 9.644 0.2196 0.1589 -0.7055 35127TIP3 H161955 11.672 11.384 9.636 -1.0687 0.4943 -0.6396 35127TIP3 H261956 11.633 11.523 9.592 -1.2856 1.3211 2.0083 35128TIP3 OH261957 8.442 2.175 1.336 -1.0820 -0.1623 0.1683 35128TIP3 H161958 8.524 2.148 1.296 -0.7179 -0.5753 1.1720 35128TIP3 H261959 8.380 2.105 1.314 -0.8680 -0.4185 0.3722 35129TIP3 OH261960 7.088 3.586 0.674 0.2051 0.3832 -0.2297 35129TIP3 H161961 7.108 3.515 0.613 -1.3302 0.0654 -0.4142 35129TIP3 H261962 7.067 3.661 0.618 -1.7860 -0.0725 -0.1578 35130TIP3 OH261963 9.300 3.234 9.275 0.6617 -0.6501 0.0663 35130TIP3 H161964 9.376 3.184 9.245 1.4515 0.6354 -0.1539 35130TIP3 H261965 9.237 3.168 9.301 1.7403 -1.7565 -0.0336 35131TIP3 OH261966 0.534 0.799 0.615 -0.2368 0.2509 0.4727 35131TIP3 H161967 0.495 0.885 0.634 2.4326 1.4048 1.1764 35131TIP3 H261968 0.481 0.765 0.543 -4.0915 0.4762 2.8890 35132TIP3 OH261969 3.953 8.536 4.399 -0.7173 0.2597 0.4466 35132TIP3 H161970 3.893 8.554 4.471 0.2465 1.4543 0.9948 35132TIP3 H261971 4.037 8.519 4.441 0.7612 4.3940 -0.3265 35133TIP3 OH261972 7.644 2.310 8.911 -0.2911 -0.2151 -0.1108 35133TIP3 H161973 7.618 2.394 8.949 0.1672 -0.6648 1.2332 35133TIP3 H261974 7.593 2.304 8.830 -0.9449 0.9822 0.1876 35134TIP3 OH261975 5.988 10.932 2.146 0.5431 0.3258 -0.7574 35134TIP3 H161976 6.079 10.910 2.163 0.3487 -0.1172 -0.2414 35134TIP3 H261977 5.939 10.881 2.211 0.0654 2.1959 0.4481 35135TIP3 OH261978 7.193 10.376 11.253 -0.4069 -0.1664 -0.2033 35135TIP3 H161979 7.192 10.292 11.207 1.9210 0.4383 -1.5681 35135TIP3 H261980 7.114 10.421 11.223 -1.4953 -1.6790 0.2718 35136TIP3 OH261981 10.988 9.307 10.964 0.3149 -0.1569 0.2936 35136TIP3 H161982 11.044 9.384 10.979 -0.0313 -0.1714 1.8192 35136TIP3 H261983 11.043 9.233 10.990 -0.4053 -0.1599 1.9781 35137TIP3 OH261984 6.901 6.135 4.465 0.1681 -0.2039 -0.3726 35137TIP3 H161985 6.981 6.178 4.494 0.0139 -0.0538 -0.1555 35137TIP3 H261986 6.879 6.075 4.537 -0.5629 0.6339 0.1293 35138TIP3 OH261987 9.796 0.107 10.033 0.4246 0.3961 -0.3313 35138TIP3 H161988 9.717 0.148 9.998 -0.4218 -0.8124 0.0974 35138TIP3 H261989 9.851 0.181 10.059 -0.3369 1.2661 -1.1046 35139TIP3 OH261990 8.573 4.143 10.859 0.1191 -0.6829 -0.3172 35139TIP3 H161991 8.594 4.061 10.813 1.8350 -1.0750 1.0511 35139TIP3 H261992 8.657 4.185 10.874 -0.7731 1.7781 -1.6400 35140TIP3 OH261993 6.661 1.805 10.630 -0.0795 -0.4005 -0.2973 35140TIP3 H161994 6.603 1.762 10.693 0.3856 -1.8283 -0.8083 35140TIP3 H261995 6.601 1.841 10.564 -0.4317 -1.0955 -0.3613 35141TIP3 OH261996 6.411 8.705 2.007 -0.2335 0.4525 0.4421 35141TIP3 H161997 6.496 8.716 1.965 0.3678 -0.8262 1.2414 35141TIP3 H261998 6.414 8.762 2.084 -0.5032 1.1592 -0.0596 35142TIP3 OH261999 4.336 1.777 3.703 0.2884 -0.6750 -0.7192 35142TIP3 H162000 4.380 1.782 3.788 -0.0405 -0.6275 -0.5513 35142TIP3 H262001 4.339 1.685 3.680 0.2757 -0.7051 -0.6018 35143TIP3 OH262002 9.991 4.764 8.137 -0.5020 0.6174 -0.0473 35143TIP3 H162003 9.974 4.846 8.091 1.9610 2.0432 1.3543 35143TIP3 H262004 10.022 4.704 8.070 -0.4791 1.4563 -0.7962 35144TIP3 OH262005 7.016 4.546 12.653 -0.0387 0.4940 -0.0892 35144TIP3 H162006 6.939 4.557 12.709 -0.2263 -0.8112 -0.0764 35144TIP3 H262007 6.980 4.535 12.565 0.1083 -0.3129 -0.0579 35145TIP3 OH262008 4.709 8.470 10.539 -0.4809 -0.4924 0.4411 35145TIP3 H162009 4.727 8.472 10.445 -0.2876 -1.4769 0.4434 35145TIP3 H262010 4.637 8.533 10.551 0.2183 0.4560 -0.1860 35146TIP3 OH262011 1.395 7.767 3.256 0.8320 -0.1235 -0.1857 35146TIP3 H162012 1.447 7.812 3.189 0.1117 -1.1203 -1.4266 35146TIP3 H262013 1.459 7.745 3.324 1.3665 1.9572 0.0742 35147TIP3 OH262014 5.985 7.692 3.981 -0.1230 0.0000 0.2999 35147TIP3 H162015 6.004 7.785 3.995 0.6250 -0.2839 1.2756 35147TIP3 H262016 5.997 7.652 4.067 1.9326 -1.3927 -0.5733 35148TIP3 OH262017 10.168 8.183 0.283 -0.6974 0.1167 -0.3979 35148TIP3 H162018 10.205 8.217 0.364 0.4368 0.0420 -0.8578 35148TIP3 H262019 10.074 8.186 0.296 -0.5328 0.1600 0.8931 35149TIP3 OH262020 10.709 4.061 12.089 -0.2644 -0.3320 -0.4292 35149TIP3 H162021 10.756 3.986 12.052 -0.6387 0.1092 -1.8741 35149TIP3 H262022 10.689 4.035 12.178 0.4721 -1.5563 -0.5937 35150TIP3 OH262023 7.403 1.131 8.743 -0.7343 0.2369 0.0346 35150TIP3 H162024 7.460 1.153 8.669 -0.4141 -0.6198 0.0100 35150TIP3 H262025 7.449 1.059 8.788 -1.6629 -0.2937 0.1671 35151TIP3 OH262026 3.436 11.556 0.745 -0.6129 -0.4618 0.0872 35151TIP3 H162027 3.497 11.483 0.750 -0.1677 -0.0649 0.6687 35151TIP3 H262028 3.352 11.519 0.772 -1.3687 -1.7303 -3.5244 35152TIP3 OH262029 0.055 9.888 0.265 -0.2564 -0.8638 0.1486 35152TIP3 H162030 -0.023 9.944 0.262 -0.8521 -1.1385 4.3719 35152TIP3 H262031 0.126 9.947 0.290 -0.2531 -1.4235 1.5371 35153TIP3 OH262032 4.863 1.946 0.508 0.4752 -0.1740 0.1448 35153TIP3 H162033 4.821 2.024 0.472 0.6536 -0.1898 -0.1005 35153TIP3 H262034 4.900 1.974 0.592 2.4775 0.6019 -0.9265 35154TIP3 OH262035 0.048 11.421 9.899 0.3210 -0.2817 -0.2047 35154TIP3 H162036 0.122 11.474 9.927 1.3844 -1.9712 0.2805 35154TIP3 H262037 0.005 11.475 9.832 1.5423 1.0398 0.0202 35155TIP3 OH262038 4.576 3.392 1.068 -0.5545 0.4918 -0.3852 35155TIP3 H162039 4.652 3.441 1.036 0.4346 -1.1871 -0.7465 35155TIP3 H262040 4.511 3.400 0.998 0.3075 -0.2419 -1.3139 35156TIP3 OH262041 0.355 6.065 2.607 -0.0636 -0.0782 0.0191 35156TIP3 H162042 0.283 6.020 2.562 -2.0079 1.6374 1.2594 35156TIP3 H262043 0.320 6.152 2.627 1.5499 0.0538 2.6641 35157TIP3 OH262044 7.655 5.447 10.769 -0.0876 0.1163 -0.5640 35157TIP3 H162045 7.670 5.363 10.726 -2.0916 -0.8399 0.4368 35157TIP3 H262046 7.694 5.437 10.856 -2.5061 -0.8255 0.5056 35158TIP3 OH262047 9.455 4.811 0.251 0.5466 0.4580 -0.1164 35158TIP3 H162048 9.536 4.861 0.262 0.3724 0.8430 -0.5600 35158TIP3 H262049 9.387 4.866 0.292 0.4756 0.2303 0.0733 35159TIP3 OH262050 3.014 8.730 0.415 0.8490 0.6778 0.7454 35159TIP3 H162051 3.003 8.811 0.364 1.1839 -0.7962 -1.8619 35159TIP3 H262052 3.100 8.698 0.390 -0.1808 -1.6318 -0.1633 35160TIP3 OH262053 10.354 1.697 4.401 0.0405 0.1072 -0.1564 35160TIP3 H162054 10.448 1.680 4.410 -0.2668 -1.1647 1.0177 35160TIP3 H262055 10.312 1.623 4.446 -1.5847 -0.8371 -2.9913 35161TIP3 OH262056 7.485 3.473 0.038 0.5845 0.2443 -0.0976 35161TIP3 H162057 7.409 3.516 0.077 -0.0095 0.0666 -1.0387 35161TIP3 H262058 7.486 3.502 -0.053 0.6792 -1.0371 -0.5317 35162TIP3 OH262059 2.202 11.705 3.377 0.1110 0.6944 -0.0361 35162TIP3 H162060 2.244 11.652 3.310 -0.2146 1.4194 -0.8341 35162TIP3 H262061 2.130 11.749 3.331 0.3137 1.7434 0.6128 35163TIP3 OH262062 0.853 9.995 3.319 0.2368 -0.0842 -0.4303 35163TIP3 H162063 0.938 10.003 3.276 -0.4807 0.4107 -1.8154 35163TIP3 H262064 0.802 9.939 3.261 -0.4508 -0.2058 0.2798 35164TIP3 OH262065 4.783 6.056 10.454 -0.0759 0.6974 -0.2123 35164TIP3 H162066 4.741 6.120 10.512 0.8898 1.5846 -0.4538 35164TIP3 H262067 4.711 6.018 10.404 -0.8448 0.4064 1.0930 35165TIP3 OH262068 9.912 6.729 9.940 0.1049 0.2175 -0.7237 35165TIP3 H162069 9.894 6.641 9.974 -0.0340 1.1074 1.6852 35165TIP3 H262070 9.998 6.722 9.900 1.7070 -0.2995 2.5461 35166TIP3 OH262071 4.983 11.297 1.182 0.1302 0.2022 0.3788 35166TIP3 H162072 4.975 11.380 1.230 0.0876 -0.1564 1.0066 35166TIP3 H262073 4.938 11.234 1.238 -2.0015 0.1827 -1.2088 35167TIP3 OH262074 10.986 2.984 11.249 -0.3493 0.3296 0.3261 35167TIP3 H162075 10.937 2.905 11.271 -0.5117 0.4924 0.5546 35167TIP3 H262076 10.978 2.992 11.154 -0.9036 0.4482 0.3805 35168TIP3 OH262077 8.184 9.334 12.998 0.2635 0.1246 -0.1147 35168TIP3 H162078 8.128 9.395 13.047 0.2091 -0.4071 0.4942 35168TIP3 H262079 8.141 9.249 13.008 0.5490 -0.0838 -0.6352 35169TIP3 OH262080 0.663 2.925 3.698 0.3097 -0.3587 0.6300 35169TIP3 H162081 0.758 2.932 3.702 0.3805 -1.6055 1.3957 35169TIP3 H262082 0.632 3.005 3.741 0.9688 0.7064 -0.7778 35170TIP3 OH262083 4.127 0.245 0.234 0.3469 -0.1012 -0.5963 35170TIP3 H162084 4.149 0.236 0.141 0.3681 0.1153 -0.6104 35170TIP3 H262085 4.130 0.155 0.267 1.2849 -0.0735 -0.5848 35171TIP3 OH262086 9.818 2.629 10.770 -0.5792 -0.1873 -0.3270 35171TIP3 H162087 9.908 2.639 10.801 -0.6378 2.0032 -0.7289 35171TIP3 H262088 9.807 2.534 10.760 1.0686 -0.6420 1.4626 35172TIP3 OH262089 8.508 7.172 12.528 -0.2645 0.4097 -0.2158 35172TIP3 H162090 8.599 7.155 12.555 -0.0559 -0.2650 -1.2956 35172TIP3 H262091 8.467 7.207 12.607 0.9140 0.6733 0.3172 35173TIP3 OH262092 3.332 2.456 2.629 0.1731 -0.4636 0.0291 35173TIP3 H162093 3.329 2.552 2.627 0.2476 -0.4736 -1.3516 35173TIP3 H262094 3.425 2.435 2.620 0.1004 -0.6669 -0.2489 35174TIP3 OH262095 5.237 9.550 11.838 0.0153 0.4454 0.0300 35174TIP3 H162096 5.315 9.547 11.893 -0.8299 3.2597 1.5907 35174TIP3 H262097 5.256 9.490 11.766 3.6646 1.1172 0.2426 35175TIP3 OH262098 5.400 1.758 8.478 -0.5240 -0.0318 0.1590 35175TIP3 H162099 5.330 1.794 8.422 -0.2019 0.5334 0.1094 35175TIP3 H262100 5.451 1.835 8.504 0.0521 -0.4386 0.2350 35176TIP3 OH262101 9.440 8.233 11.363 -0.2614 0.3261 0.1105 35176TIP3 H162102 9.475 8.172 11.427 0.2886 0.8770 0.3446 35176TIP3 H262103 9.365 8.274 11.407 -0.3868 0.1114 0.0980 35177TIP3 OH262104 9.572 10.333 3.222 -0.0734 -0.9102 0.8002 35177TIP3 H162105 9.587 10.362 3.312 0.6675 0.4126 0.2779 35177TIP3 H262106 9.605 10.404 3.167 1.0189 -2.3637 -0.5492 35178TIP3 OH262107 8.508 1.326 10.430 -0.1685 -0.0227 0.3364 35178TIP3 H162108 8.464 1.391 10.376 2.4725 2.1348 0.5855 35178TIP3 H262109 8.492 1.354 10.520 -1.0121 -1.1596 0.5635 35179TIP3 OH262110 4.955 7.305 1.060 -0.4970 0.1257 -0.1592 35179TIP3 H162111 4.875 7.357 1.063 -0.2823 0.4458 0.2112 35179TIP3 H262112 4.957 7.261 1.145 0.4900 1.3113 0.4649 35180TIP3 OH262113 3.803 0.192 2.332 -0.2723 0.3782 0.2818 35180TIP3 H162114 3.841 0.109 2.303 -0.5039 -0.6954 2.7902 35180TIP3 H262115 3.711 0.186 2.308 0.0452 0.6918 -1.0853 35181TIP3 OH262116 6.995 9.559 2.407 -0.4862 0.5681 -0.3194 35181TIP3 H162117 6.980 9.490 2.342 1.0834 0.9179 -1.1087 35181TIP3 H262118 7.064 9.612 2.368 2.3821 -0.6401 2.7098 35182TIP3 OH262119 5.002 1.687 12.980 -0.0394 0.2744 -0.2266 35182TIP3 H162120 4.966 1.767 13.020 2.6953 0.3575 2.4626 35182TIP3 H262121 5.077 1.718 12.930 0.3151 -0.4854 -0.1700 35183TIP3 OH262122 2.339 0.857 4.084 -0.3667 -0.1313 -0.1812 35183TIP3 H162123 2.250 0.840 4.054 -0.8435 -0.8107 1.4953 35183TIP3 H262124 2.392 0.858 4.005 -1.5646 -1.6870 -1.0560 35184TIP3 OH262125 11.176 7.692 10.591 -0.4951 0.3958 -0.6982 35184TIP3 H162126 11.098 7.651 10.628 -0.7563 0.2055 -1.4463 35184TIP3 H262127 11.229 7.619 10.559 0.1736 0.4992 0.1349 35185TIP3 OH262128 2.259 10.541 8.410 0.2046 0.0591 0.5071 35185TIP3 H162129 2.332 10.554 8.471 -1.2326 -0.3311 2.4038 35185TIP3 H262130 2.194 10.492 8.460 -0.3554 -1.9009 -1.9481 35186TIP3 OH262131 1.399 10.233 2.671 0.0937 -0.5095 -0.5287 35186TIP3 H162132 1.350 10.214 2.751 -0.2446 -0.5553 -0.7436 35186TIP3 H262133 1.331 10.256 2.607 0.2934 -1.3322 -1.0467 35187TIP3 OH262134 5.915 6.096 12.417 0.2610 0.3919 -0.1158 35187TIP3 H162135 5.822 6.092 12.440 -0.1406 0.6539 -1.6260 35187TIP3 H262136 5.959 6.054 12.491 -1.3341 -3.5126 -1.0840 35188TIP3 OH262137 6.040 9.510 4.733 0.2866 0.1649 -0.5102 35188TIP3 H162138 6.015 9.599 4.709 -0.8416 0.4006 1.3339 35188TIP3 H262139 6.111 9.521 4.797 0.0752 -0.2387 -0.1999 35189TIP3 OH262140 1.794 9.785 1.228 -0.1355 0.0633 -0.1099 35189TIP3 H162141 1.859 9.745 1.286 -1.0579 -2.6556 -0.8229 35189TIP3 H262142 1.829 9.771 1.140 0.7348 3.2144 -0.3927 35190TIP3 OH262143 3.617 6.017 3.127 -0.1459 -0.5236 -0.4900 35190TIP3 H162144 3.689 5.992 3.069 1.5435 -0.9529 1.6469 35190TIP3 H262145 3.592 5.935 3.170 -1.4783 -0.2505 -0.7171 35191TIP3 OH262146 2.220 0.554 9.687 0.2403 -0.1355 -0.1701 35191TIP3 H162147 2.311 0.537 9.662 0.4882 0.5788 0.2263 35191TIP3 H262148 2.171 0.543 9.606 1.0194 2.0457 -1.0318 35192TIP3 OH262149 2.511 9.750 12.725 -0.1276 0.1529 -0.1823 35192TIP3 H162150 2.516 9.830 12.673 -0.1061 0.8486 0.8698 35192TIP3 H262151 2.448 9.695 12.678 -2.6447 2.0579 0.7448 35193TIP3 OH262152 5.096 1.476 4.980 0.1283 0.4194 0.1662 35193TIP3 H162153 5.064 1.458 5.068 -1.2881 0.8736 -0.2328 35193TIP3 H262154 5.079 1.570 4.968 1.0054 0.5232 -0.3219 35194TIP3 OH262155 9.080 3.777 12.788 -0.0604 -0.5990 -0.0320 35194TIP3 H162156 9.086 3.748 12.697 -2.2064 0.8428 -0.7009 35194TIP3 H262157 9.006 3.728 12.824 0.0079 -0.2717 0.5715 35195TIP3 OH262158 8.291 2.255 11.868 0.5804 -0.1150 -0.3853 35195TIP3 H162159 8.320 2.251 11.777 3.0437 -0.6492 0.3435 35195TIP3 H262160 8.247 2.171 11.883 0.8986 -0.3755 -0.8754 35196TIP3 OH262161 9.603 11.371 11.555 -0.4089 0.3895 0.1835 35196TIP3 H162162 9.643 11.429 11.490 0.4913 2.5410 2.4655 35196TIP3 H262163 9.669 11.303 11.570 0.5832 1.4139 0.7142 35197TIP3 OH262164 10.604 10.101 8.326 -0.1536 -0.6698 0.1059 35197TIP3 H162165 10.591 10.172 8.263 1.5385 -0.1763 0.2775 35197TIP3 H262166 10.650 10.141 8.400 1.5596 -2.0549 -0.1298 35198TIP3 OH262167 1.086 0.772 0.579 0.2013 0.4164 -0.5673 35198TIP3 H162168 1.078 0.737 0.491 2.5013 -1.6245 -0.0566 35198TIP3 H262169 0.996 0.769 0.614 -0.0581 -3.6632 -1.1449 35199TIP3 OH262170 3.601 4.309 13.116 0.5634 0.0202 0.0677 35199TIP3 H162171 3.514 4.291 13.082 0.0515 0.9259 0.8376 35199TIP3 H262172 3.620 4.236 13.175 1.0655 -1.0617 -1.3883 35200TIP3 OH262173 2.391 8.603 4.277 0.3675 -0.2550 0.0459 35200TIP3 H162174 2.467 8.565 4.321 0.4165 1.1296 1.2567 35200TIP3 H262175 2.316 8.573 4.328 0.1288 -1.2420 -0.8695 35201TIP3 OH262176 10.758 0.472 11.561 0.4333 0.2570 -0.4036 35201TIP3 H162177 10.725 0.382 11.565 -0.7996 0.7040 0.0310 35201TIP3 H262178 10.697 0.523 11.615 0.9561 1.4097 -0.8519 35202TIP3 OH262179 7.157 6.808 1.117 0.2477 0.2132 0.2490 35202TIP3 H162180 7.150 6.717 1.086 -0.8398 0.4434 -0.2249 35202TIP3 H262181 7.241 6.839 1.083 1.2289 -0.9796 1.4402 35203TIP3 OH262182 9.779 6.615 10.596 -0.1052 0.1245 -0.2037 35203TIP3 H162183 9.749 6.655 10.677 -0.1697 1.1485 -0.7101 35203TIP3 H262184 9.836 6.682 10.556 0.2241 -0.5081 -0.8197 35204TIP3 OH262185 7.742 4.847 2.998 -0.2464 -0.1142 -0.0826 35204TIP3 H162186 7.776 4.763 3.030 -1.2839 -0.5530 -0.1027 35204TIP3 H262187 7.750 4.841 2.903 -2.4958 -1.1868 -0.2554 35205TIP3 OH262188 6.264 1.337 8.924 -0.5052 -0.2409 -0.5213 35205TIP3 H162189 6.220 1.308 8.844 -0.2349 -1.0594 -0.3909 35205TIP3 H262190 6.339 1.278 8.932 -0.3213 0.0747 0.1334 35206TIP3 OH262191 3.211 8.254 9.063 0.3746 0.5534 0.3056 35206TIP3 H162192 3.125 8.272 9.099 -0.4900 -0.3269 -1.1931 35206TIP3 H262193 3.254 8.198 9.128 -0.9797 -0.6819 0.1709 35207TIP3 OH262194 11.656 9.444 3.753 0.5871 0.1589 -0.1237 35207TIP3 H162195 11.690 9.501 3.684 1.3094 -0.0242 0.0687 35207TIP3 H262196 11.735 9.407 3.794 0.1597 0.0298 0.5930 35208TIP3 OH262197 5.376 1.323 1.140 0.2489 0.3579 -0.3813 35208TIP3 H162198 5.298 1.324 1.083 0.0821 0.7976 -0.1470 35208TIP3 H262199 5.346 1.362 1.222 0.8145 0.8680 -0.4167 35209TIP3 OH262200 4.190 8.949 13.078 -0.1514 -0.4232 -0.7567 35209TIP3 H162201 4.102 8.942 13.115 -0.2838 -0.4851 -1.0784 35209TIP3 H262202 4.248 8.916 13.146 -0.2526 0.8847 -0.0083 35210TIP3 OH262203 5.176 10.031 0.383 -0.3872 -0.0168 -0.0031 35210TIP3 H162204 5.086 10.001 0.372 -0.9146 1.9006 -1.3065 35210TIP3 H262205 5.193 10.086 0.307 0.3276 3.2960 2.3107 35211TIP3 OH262206 3.151 7.741 10.512 -0.1149 0.1628 -0.5142 35211TIP3 H162207 3.144 7.711 10.421 -0.7716 1.2176 -0.8299 35211TIP3 H262208 3.065 7.723 10.549 0.7575 -2.2234 0.5682 35212TIP3 OH262209 2.915 9.037 4.156 0.7029 0.1041 -0.1105 35212TIP3 H162210 2.934 8.986 4.078 -1.2221 1.0615 -1.2917 35212TIP3 H262211 2.984 9.014 4.218 0.6424 -2.8860 -1.0382 35213TIP3 OH262212 3.933 5.053 5.102 0.0606 -0.2619 0.2709 35213TIP3 H162213 3.883 5.092 5.173 -1.4952 -0.8975 -0.4465 35213TIP3 H262214 3.906 4.961 5.100 -0.6566 -0.0609 -1.7107 35214TIP3 OH262215 7.040 0.279 0.283 0.1321 -0.6680 1.0214 35214TIP3 H162216 6.971 0.273 0.217 0.5180 1.3521 0.3637 35214TIP3 H262217 6.993 0.285 0.366 -0.5041 0.3402 0.6083 35215TIP3 OH262218 7.480 1.710 0.762 -0.6408 -0.7131 -0.0629 35215TIP3 H162219 7.432 1.669 0.690 -0.5614 -1.2517 0.1846 35215TIP3 H262220 7.559 1.657 0.771 -0.0271 0.1106 -0.4051 35216TIP3 OH262221 3.511 5.543 12.575 0.3480 -0.1174 0.3416 35216TIP3 H162222 3.434 5.597 12.593 0.5043 0.4092 -0.5309 35216TIP3 H262223 3.515 5.482 12.648 -1.1367 -0.4288 0.1831 35217TIP3 OH262224 8.503 2.335 0.563 -0.0467 0.3650 0.0856 35217TIP3 H162225 8.408 2.342 0.556 -0.1426 -0.1092 0.8513 35217TIP3 H262226 8.533 2.320 0.473 -1.0307 -3.3856 0.2284 35218TIP3 OH262227 5.106 3.139 1.897 0.0575 -0.7935 0.2369 35218TIP3 H162228 5.075 3.061 1.850 2.4721 -0.6352 -1.8180 35218TIP3 H262229 5.124 3.203 1.828 0.5370 0.7133 1.6978 35219TIP3 OH262230 5.227 8.999 3.034 -0.2734 0.0052 -0.1117 35219TIP3 H162231 5.251 9.088 3.009 1.3046 0.3377 2.2727 35219TIP3 H262232 5.306 8.962 3.073 -1.0664 -2.2595 -0.4364 35220TIP3 OH262233 6.657 8.442 11.993 0.0546 -0.2429 0.1719 35220TIP3 H162234 6.575 8.398 11.974 -0.3179 0.6051 -0.2758 35220TIP3 H262235 6.642 8.533 11.966 1.5693 -0.3517 -1.2277 35221TIP3 OH262236 0.481 10.093 9.383 -0.7411 -0.4359 0.0559 35221TIP3 H162237 0.399 10.138 9.369 -0.9482 -1.1671 -1.2963 35221TIP3 H262238 0.534 10.154 9.434 -0.9747 1.3866 -1.7400 35222TIP3 OH262239 7.042 9.074 3.473 0.3347 0.0883 -0.8074 35222TIP3 H162240 7.116 9.068 3.533 -0.6950 0.5742 0.5750 35222TIP3 H262241 6.999 9.156 3.497 -1.3531 -0.7780 -0.7080 35223TIP3 OH262242 3.266 7.082 4.667 0.1361 -0.0948 -0.0443 35223TIP3 H162243 3.249 7.175 4.649 0.5619 0.2782 1.3457 35223TIP3 H262244 3.357 7.080 4.697 0.8612 -1.2910 -2.1255 35224TIP3 OH262245 6.198 4.550 9.082 0.6264 0.1514 0.5739 35224TIP3 H162246 6.150 4.575 9.003 -1.8369 -1.5836 1.4004 35224TIP3 H262247 6.268 4.493 9.052 -0.0865 -0.2271 -0.3727 35225TIP3 OH262248 0.103 11.080 10.105 -0.0642 0.0309 0.0261 35225TIP3 H162249 0.012 11.104 10.127 0.2327 0.0565 1.2486 35225TIP3 H262250 0.156 11.128 10.168 0.8786 0.7618 -1.2700 35226TIP3 OH262251 3.761 3.178 2.585 -0.3729 0.0347 -0.0167 35226TIP3 H162252 3.813 3.242 2.536 -1.3679 -0.2939 -1.5766 35226TIP3 H262253 3.730 3.227 2.661 2.5668 0.0887 1.2395 35227TIP3 OH262254 5.230 6.229 3.874 0.1719 0.1233 0.3933 35227TIP3 H162255 5.263 6.246 3.963 1.8049 -1.2506 0.0928 35227TIP3 H262256 5.259 6.304 3.823 0.0754 0.4439 0.8032 35228TIP3 OH262257 6.166 9.955 12.365 0.0959 0.7965 -0.1623 35228TIP3 H162258 6.119 10.000 12.295 0.1711 -0.0893 -0.7975 35228TIP3 H262259 6.217 10.024 12.408 -0.0994 1.3804 -0.8552 35229TIP3 OH262260 3.792 5.546 1.609 0.2999 -0.0773 -0.3318 35229TIP3 H162261 3.787 5.452 1.592 -0.3199 -0.2254 0.5988 35229TIP3 H262262 3.790 5.586 1.522 0.8848 -0.9273 -0.7537 35230TIP3 OH262263 2.248 7.913 3.308 -0.2907 -0.0597 0.5744 35230TIP3 H162264 2.316 7.909 3.376 0.2569 0.3162 0.0633 35230TIP3 H262265 2.239 7.823 3.278 3.2468 0.3357 -2.4698 35231TIP3 OH262266 7.598 5.234 2.958 0.2169 0.1152 -0.0126 35231TIP3 H162267 7.619 5.327 2.957 2.5961 -0.1847 -4.3581 35231TIP3 H262268 7.684 5.190 2.962 -0.7236 -1.8412 0.0729 35232TIP3 OH262269 3.946 0.515 3.588 0.7235 0.3600 -0.5956 35232TIP3 H162270 3.991 0.566 3.655 0.0922 0.5982 -0.3382 35232TIP3 H262271 3.854 0.514 3.617 0.8646 -1.7656 -0.0489 35233TIP3 OH262272 1.867 5.793 2.134 -0.1563 0.0401 0.1121 35233TIP3 H162273 1.875 5.887 2.120 -1.3711 0.0577 -0.5053 35233TIP3 H262274 1.958 5.764 2.149 0.2188 1.3082 0.4370 35234TIP3 OH262275 2.898 2.216 11.831 -0.4522 0.3204 0.2641 35234TIP3 H162276 2.854 2.239 11.912 -2.6638 -1.6249 -0.2770 35234TIP3 H262277 2.954 2.291 11.812 -0.7164 1.3034 2.9560 35235TIP3 OH262278 9.026 11.542 2.531 0.0738 0.6619 -0.4933 35235TIP3 H162279 8.944 11.590 2.537 -0.3582 0.1683 -2.0473 35235TIP3 H262280 9.041 11.509 2.620 -2.4957 -1.0100 -0.5841 35236TIP3 OH262281 11.438 7.490 10.002 0.3224 -0.2097 -0.0647 35236TIP3 H162282 11.466 7.558 9.940 -1.3645 0.3698 -0.2530 35236TIP3 H262283 11.429 7.537 10.085 -1.0188 -0.1242 -0.2336 35237TIP3 OH262284 0.248 0.301 11.541 -0.0490 0.2960 0.2200 35237TIP3 H162285 0.327 0.328 11.589 -0.6193 1.6079 0.4555 35237TIP3 H262286 0.247 0.205 11.548 0.3983 0.3972 2.0176 35238TIP3 OH262287 4.031 11.283 0.751 -0.4962 0.1260 -0.6950 35238TIP3 H162288 4.101 11.228 0.786 0.2477 0.8509 -1.0075 35238TIP3 H262289 4.041 11.366 0.796 -1.0992 0.2724 -0.8240 35239TIP3 OH262290 10.828 8.152 10.796 -0.0718 0.0547 0.1786 35239TIP3 H162291 10.849 8.173 10.705 0.3245 -1.2851 -0.0660 35239TIP3 H262292 10.735 8.128 10.794 0.3233 -1.5724 -0.2132 35240TIP3 OH262293 0.806 6.515 9.032 -0.4021 0.0069 -0.0965 35240TIP3 H162294 0.785 6.483 9.120 -1.2690 2.2748 0.5911 35240TIP3 H262295 0.770 6.603 9.029 0.1984 0.2508 -2.5267 35241TIP3 OH262296 11.455 7.633 12.487 -0.2410 0.1744 0.1727 35241TIP3 H162297 11.537 7.680 12.470 -0.3654 1.0566 1.8121 35241TIP3 H262298 11.391 7.674 12.429 0.0354 0.8917 0.3648 35242TIP3 OH262299 4.142 6.775 2.568 0.0820 -0.1566 -0.2755 35242TIP3 H162300 4.066 6.827 2.540 -0.8247 -0.5143 1.3607 35242TIP3 H262301 4.115 6.738 2.652 1.9992 -0.4950 0.2347 35243TIP3 OH262302 9.239 11.648 11.033 0.1917 -0.5342 0.6275 35243TIP3 H162303 9.277 11.561 11.021 -0.9669 -0.7095 -2.7247 35243TIP3 H262304 9.298 11.706 10.985 -0.8875 -0.0182 -0.0937 35244TIP3 OH262305 0.684 11.236 10.686 -0.2678 -0.9146 0.1620 35244TIP3 H162306 0.647 11.291 10.755 2.5857 0.6211 0.6158 35244TIP3 H262307 0.733 11.169 10.733 0.0205 -1.0908 -0.3831 35245TIP3 OH262308 6.460 1.933 0.391 0.6012 -0.5661 -0.5423 35245TIP3 H162309 6.432 1.913 0.480 2.4752 -1.6645 -0.1313 35245TIP3 H262310 6.488 2.025 0.394 2.6706 -1.1727 0.6296 35246TIP3 OH262311 10.776 2.230 9.546 0.1848 0.4974 0.1936 35246TIP3 H162312 10.682 2.248 9.547 -0.2047 -1.2512 -0.8841 35246TIP3 H262313 10.787 2.159 9.609 0.8861 0.9862 0.6460 35247TIP3 OH262314 8.346 6.754 1.243 -0.0637 0.5519 0.1782 35247TIP3 H162315 8.424 6.790 1.287 -0.7486 0.5277 1.4609 35247TIP3 H262316 8.277 6.761 1.308 -0.8069 -0.7669 -0.4394 35248TIP3 OH262317 8.888 5.116 10.884 0.7491 -0.4693 0.1280 35248TIP3 H162318 8.878 5.084 10.974 -0.6211 -1.8046 -0.4482 35248TIP3 H262319 8.846 5.201 10.883 -0.2664 -0.9484 0.5177 35249TIP3 OH262320 1.573 1.984 12.938 0.2204 0.2704 0.0432 35249TIP3 H162321 1.542 1.986 12.847 2.8320 -1.2740 -0.9988 35249TIP3 H262322 1.561 1.893 12.965 -0.2023 0.6475 1.1645 35250TIP3 OH262323 8.508 6.987 10.411 0.3552 -0.7220 -0.4414 35250TIP3 H162324 8.580 6.931 10.383 0.5599 -1.9395 2.3026 35250TIP3 H262325 8.549 7.072 10.428 0.6202 -0.6250 -1.4905 35251TIP3 OH262326 11.444 11.269 9.746 -0.3318 -0.0358 0.6650 35251TIP3 H162327 11.517 11.213 9.721 0.2571 0.3616 1.4778 35251TIP3 H262328 11.484 11.345 9.788 -1.2148 0.1486 1.2040 35252TIP3 OH262329 4.000 9.695 12.392 -0.3301 0.6039 -0.3934 35252TIP3 H162330 4.006 9.653 12.477 -0.7999 -1.2909 -1.2401 35252TIP3 H262331 4.024 9.627 12.329 -1.3672 1.5168 -1.8635 35253TIP3 OH262332 3.010 10.258 10.869 0.2932 -0.0402 0.2266 35253TIP3 H162333 3.015 10.244 10.775 0.0623 0.7527 0.0896 35253TIP3 H262334 3.071 10.194 10.906 0.2575 -0.4657 -0.4500 35254TIP3 OH262335 2.415 4.378 0.649 0.9242 0.3782 0.3571 35254TIP3 H162336 2.400 4.339 0.563 1.0529 -1.1700 0.9971 35254TIP3 H262337 2.494 4.432 0.638 0.6424 0.6118 -0.6060 35255TIP3 OH262338 8.072 10.035 9.812 -0.1320 0.0509 0.0898 35255TIP3 H162339 8.041 9.963 9.866 1.1960 -1.2418 -0.7610 35255TIP3 H262340 8.168 10.026 9.813 0.1184 2.1618 0.3923 35256TIP3 OH262341 7.785 0.616 10.625 -0.0501 0.1225 -0.3319 35256TIP3 H162342 7.793 0.708 10.601 -1.5403 -0.1660 -2.1949 35256TIP3 H262343 7.873 0.580 10.615 0.1278 0.8896 -1.7466 35257TIP3 OH262344 6.259 6.891 11.376 -0.3840 -0.2631 0.4306 35257TIP3 H162345 6.182 6.840 11.402 -0.5793 0.5483 1.4995 35257TIP3 H262346 6.258 6.967 11.434 1.1527 -0.1746 0.3693 35258TIP3 OH262347 7.861 9.067 2.927 0.7839 0.3435 0.6792 35258TIP3 H162348 7.824 9.142 2.974 -0.2950 -0.3197 0.9218 35258TIP3 H262349 7.954 9.068 2.951 0.7829 1.5528 0.7310 35259TIP3 OH262350 10.192 8.576 1.442 -0.0815 -0.2421 -0.4171 35259TIP3 H162351 10.197 8.627 1.523 -1.2552 -0.2732 -0.3099 35259TIP3 H262352 10.121 8.513 1.458 0.6579 -1.2428 -0.9256 35260TIP3 OH262353 1.442 4.428 10.214 -0.1392 0.4604 0.0171 35260TIP3 H162354 1.409 4.512 10.183 -1.1392 0.1962 0.3189 35260TIP3 H262355 1.369 4.368 10.201 0.4942 -0.3241 -0.0084 35261TIP3 OH262356 9.562 4.012 2.357 0.3501 -0.4706 -0.5184 35261TIP3 H162357 9.650 4.050 2.363 0.1380 0.5349 -2.6214 35261TIP3 H262358 9.521 4.062 2.287 -1.4160 -1.9046 -0.5452 35262TIP3 OH262359 4.156 2.596 10.121 -0.7799 0.0498 -0.7993 35262TIP3 H162360 4.087 2.568 10.180 -1.5693 0.3575 -1.5579 35262TIP3 H262361 4.111 2.621 10.040 0.1998 0.3569 -1.2759 35263TIP3 OH262362 8.840 2.432 0.698 0.9083 -0.3954 -0.1060 35263TIP3 H162363 8.753 2.428 0.738 0.4891 -0.0029 -0.9411 35263TIP3 H262364 8.880 2.347 0.718 -0.2122 -1.1398 -0.9004 35264TIP3 OH262365 6.131 5.667 2.076 -0.5921 0.0930 0.9482 35264TIP3 H162366 6.152 5.706 1.991 -2.2152 0.1630 0.5348 35264TIP3 H262367 6.210 5.678 2.128 -0.0889 1.4751 -0.0522 35265TIP3 OH262368 6.666 1.848 11.262 -0.3817 0.0396 -0.0371 35265TIP3 H162369 6.667 1.937 11.298 -1.1764 -0.2907 0.8458 35265TIP3 H262370 6.618 1.856 11.180 0.2526 0.5581 -0.3737 35266TIP3 OH262371 3.146 9.637 2.471 0.1387 -0.3184 0.0663 35266TIP3 H162372 3.197 9.690 2.409 -1.6598 1.4312 -0.0013 35266TIP3 H262373 3.060 9.629 2.430 -0.2465 -1.5658 1.0585 35267TIP3 OH262374 10.543 3.460 9.829 -0.5319 -0.1657 0.2604 35267TIP3 H162375 10.572 3.419 9.910 1.0153 -1.3962 -0.8554 35267TIP3 H262376 10.624 3.485 9.784 -1.3776 2.2037 -0.0975 35268TIP3 OH262377 10.636 7.528 0.570 -0.2814 -0.2513 -0.1849 35268TIP3 H162378 10.660 7.441 0.602 0.7454 -0.1131 -0.5660 35268TIP3 H262379 10.622 7.515 0.476 0.1778 0.0589 -0.2968 35269TIP3 OH262380 6.214 1.732 0.575 0.3793 -0.6904 0.6459 35269TIP3 H162381 6.256 1.739 0.489 -0.3936 -0.5049 0.2694 35269TIP3 H262382 6.207 1.822 0.606 -0.7331 -0.5997 0.1956 35270TIP3 OH262383 7.670 10.059 0.759 -0.2058 0.2504 0.1505 35270TIP3 H162384 7.669 10.016 0.845 -2.8746 0.2290 0.1668 35270TIP3 H262385 7.709 9.994 0.701 0.5186 -0.2029 1.1024 35271TIP3 OH262386 11.062 10.636 12.034 0.1129 0.3096 -0.2961 35271TIP3 H162387 11.097 10.598 11.953 0.1297 0.0955 -0.1870 35271TIP3 H262388 11.035 10.561 12.087 0.4929 0.4337 0.0753 35272TIP3 OH262389 3.755 7.210 11.676 -0.5135 0.0841 -0.2493 35272TIP3 H162390 3.746 7.117 11.697 -1.6103 0.4426 0.9582 35272TIP3 H262391 3.669 7.236 11.645 -0.9788 1.2762 1.8782 35273TIP3 OH262392 10.160 5.388 0.573 0.2546 0.7779 0.0577 35273TIP3 H162393 10.214 5.438 0.511 -0.6711 1.6585 -0.0598 35273TIP3 H262394 10.075 5.431 0.571 -0.3963 -0.4559 0.4163 35274TIP3 OH262395 8.240 7.295 0.733 -0.2124 0.5484 -0.2366 35274TIP3 H162396 8.268 7.214 0.689 0.7531 1.1070 -0.6971 35274TIP3 H262397 8.254 7.278 0.826 1.7877 0.7893 -0.4331 35275TIP3 OH262398 1.657 2.934 9.549 -0.6054 -0.0703 -0.2129 35275TIP3 H162399 1.623 2.848 9.528 -0.1978 -0.3384 0.2080 35275TIP3 H262400 1.659 2.936 9.645 3.4025 -1.2290 -0.1262 35276TIP3 OH262401 9.800 0.031 1.260 -0.4512 0.8434 0.1942 35276TIP3 H162402 9.841 0.072 1.337 -2.3468 5.0471 -0.7383 35276TIP3 H262403 9.733 -0.027 1.297 2.0566 -1.4025 1.6030 35277TIP3 OH262404 4.004 6.539 2.530 -0.2558 -0.0071 -0.4348 35277TIP3 H162405 3.983 6.496 2.447 1.1018 -0.8436 -0.3785 35277TIP3 H262406 4.043 6.622 2.505 0.8287 -0.5785 -0.6646 35278TIP3 OH262407 7.370 4.873 10.871 -0.0226 -0.5277 0.6059 35278TIP3 H162408 7.384 4.827 10.954 1.5448 1.2800 1.4197 35278TIP3 H262409 7.296 4.828 10.831 -0.8122 -1.4791 2.9660 35279TIP3 OH262410 5.273 6.818 10.023 0.1253 -0.3027 0.2126 35279TIP3 H162411 5.341 6.885 10.036 0.6548 -0.9540 0.9423 35279TIP3 H262412 5.248 6.826 9.931 0.8874 0.2409 0.0444 35280TIP3 OH262413 3.715 4.851 9.461 0.6339 -0.5691 -0.1217 35280TIP3 H162414 3.760 4.767 9.458 -0.6254 -1.2410 -2.5820 35280TIP3 H262415 3.631 4.835 9.419 -0.0645 1.6839 0.2822 35281TIP3 OH262416 11.460 0.599 2.891 0.2127 -0.0828 -0.0114 35281TIP3 H162417 11.417 0.677 2.855 0.5908 0.4635 0.6965 35281TIP3 H262418 11.408 0.574 2.967 -1.4070 -2.0781 -1.6550 35282TIP3 OH262419 0.450 4.796 1.958 0.2132 -0.0794 -0.0719 35282TIP3 H162420 0.461 4.705 1.984 1.0620 0.7142 2.6440 35282TIP3 H262421 0.383 4.830 2.017 2.1984 1.8310 1.2310 35283TIP3 OH262422 3.206 8.537 8.162 -0.6060 -0.1632 -0.8294 35283TIP3 H162423 3.157 8.470 8.209 -1.1092 0.2309 -0.7808 35283TIP3 H262424 3.238 8.596 8.230 -0.2861 -0.2709 -0.8834 35284TIP3 OH262425 9.906 6.943 1.745 -0.6524 0.2688 -0.1219 35284TIP3 H162426 9.913 6.872 1.681 -3.0674 -1.3729 1.2902 35284TIP3 H262427 9.957 7.015 1.707 1.7930 -2.1045 -1.7165 35285TIP3 OH262428 11.590 5.591 10.963 0.0261 0.6981 -0.3986 35285TIP3 H162429 11.508 5.562 10.925 -0.9962 0.0111 2.1156 35285TIP3 H262430 11.579 5.578 11.057 2.4425 2.0601 0.1660 35286TIP3 OH262431 7.358 5.568 3.430 1.0778 -0.5077 -0.2350 35286TIP3 H162432 7.336 5.626 3.503 1.1199 0.4429 -0.9566 35286TIP3 H262433 7.419 5.619 3.376 1.4597 -1.3904 -0.6678 35287TIP3 OH262434 9.325 5.965 9.618 -0.0556 -0.4093 0.2197 35287TIP3 H162435 9.306 5.877 9.650 -1.7191 0.0320 0.5661 35287TIP3 H262436 9.411 5.985 9.652 1.1317 -2.5220 -1.2727 35288TIP3 OH262437 9.401 1.283 1.707 -0.5571 -0.5961 -0.2823 35288TIP3 H162438 9.384 1.189 1.703 0.6718 -0.8718 0.5000 35288TIP3 H262439 9.314 1.323 1.697 -1.0238 -1.7747 -1.2933 35289TIP3 OH262440 8.382 9.870 0.595 0.1344 0.0995 -0.6640 35289TIP3 H162441 8.393 9.776 0.577 1.7204 0.2404 -0.5604 35289TIP3 H262442 8.391 9.876 0.690 -1.9268 0.1444 -0.4289 35290TIP3 OH262443 7.675 7.681 0.535 0.6250 0.1065 -0.1072 35290TIP3 H162444 7.635 7.610 0.486 1.3646 -0.2752 -0.1795 35290TIP3 H262445 7.693 7.645 0.622 0.0941 0.5163 0.1781 35291TIP3 OH262446 9.886 6.356 10.923 0.3733 -0.5626 -0.2808 35291TIP3 H162447 9.920 6.431 10.875 0.2298 0.0729 0.5816 35291TIP3 H262448 9.796 6.345 10.891 0.5019 -0.5749 -0.6384 35292TIP3 OH262449 5.720 10.833 10.524 -0.4244 -0.7890 -0.0416 35292TIP3 H162450 5.711 10.896 10.596 0.3304 0.0813 -0.6688 35292TIP3 H262451 5.635 10.791 10.517 -0.1109 -1.9661 2.3127 35293TIP3 OH262452 2.770 10.748 1.851 -0.0933 -0.2330 0.4512 35293TIP3 H162453 2.737 10.666 1.887 0.1390 -0.1386 0.8801 35293TIP3 H262454 2.692 10.802 1.837 -0.4800 -1.2245 -1.6630 35294TIP3 OH262455 3.255 7.901 3.821 0.0359 -0.3537 -0.5287 35294TIP3 H162456 3.226 7.813 3.844 0.3834 -0.0061 1.3751 35294TIP3 H262457 3.345 7.890 3.791 0.5482 -0.5161 0.9976 35295TIP3 OH262458 4.350 1.451 0.257 -0.1417 0.1751 -0.5279 35295TIP3 H162459 4.416 1.418 0.317 -1.8649 -1.0256 0.7945 35295TIP3 H262460 4.356 1.546 0.265 0.8669 0.0679 0.1731 35296TIP3 OH262461 4.068 5.171 11.674 0.1602 -0.4357 0.5798 35296TIP3 H162462 4.051 5.097 11.732 1.2828 -0.2310 1.1894 35296TIP3 H262463 4.062 5.248 11.729 2.3323 -0.3068 0.7288 35297TIP3 OH262464 8.809 9.483 11.954 -0.7495 0.2017 0.2717 35297TIP3 H162465 8.834 9.573 11.935 -0.8686 0.3858 0.9670 35297TIP3 H262466 8.808 9.478 12.049 0.2933 -0.8202 0.2493 35298TIP3 OH262467 8.387 11.392 2.607 -0.4090 0.4823 0.4136 35298TIP3 H162468 8.300 11.415 2.574 -0.2957 -0.3305 -0.5043 35298TIP3 H262469 8.445 11.458 2.569 -0.5290 0.6200 0.4676 35299TIP3 OH262470 9.394 10.569 10.418 -0.1870 -0.2638 -0.2253 35299TIP3 H162471 9.467 10.508 10.407 0.2430 0.0463 0.8265 35299TIP3 H262472 9.338 10.552 10.342 0.4298 -1.2579 -0.4856 35300TIP3 OH262473 5.326 2.992 0.366 -0.2811 -0.5043 -0.0016 35300TIP3 H162474 5.278 3.074 0.381 0.9916 0.2842 -0.0199 35300TIP3 H262475 5.302 2.936 0.439 0.1918 0.5684 1.0154 35301TIP3 OH262476 8.369 11.567 9.596 0.0425 0.6835 1.2875 35301TIP3 H162477 8.448 11.587 9.545 -0.7482 2.2553 0.6099 35301TIP3 H262478 8.398 11.566 9.687 0.9836 0.4391 0.9918 35302TIP3 OH262479 4.554 1.789 12.410 -0.4014 -0.5928 0.2606 35302TIP3 H162480 4.563 1.860 12.473 1.2702 0.0389 -0.6140 35302TIP3 H262481 4.520 1.716 12.461 -2.0552 0.7777 1.2151 35303TIP3 OH262482 7.269 5.424 9.146 0.0757 -0.3295 -0.4488 35303TIP3 H162483 7.289 5.518 9.146 1.4285 -0.5088 2.2624 35303TIP3 H262484 7.286 5.395 9.057 2.1275 1.5594 -0.7345 35304TIP3 OH262485 4.153 11.484 1.090 0.1644 0.1256 0.3112 35304TIP3 H162486 4.058 11.497 1.090 0.1980 0.3820 0.9655 35304TIP3 H262487 4.187 11.553 1.147 0.7023 -0.2674 0.4729 35305TIP3 OH262488 2.907 3.732 0.121 -0.8474 -0.4887 -0.4090 35305TIP3 H162489 2.978 3.779 0.164 -1.3686 -0.2862 0.2536 35305TIP3 H262490 2.950 3.663 0.071 -0.2684 -1.5086 1.4020 35306TIP3 OH262491 2.900 11.252 11.539 -0.6022 0.0088 0.3683 35306TIP3 H162492 2.858 11.166 11.530 -0.2760 -0.0652 -0.6702 35306TIP3 H262493 2.893 11.273 11.632 -0.4552 -1.2650 0.6892 35307TIP3 OH262494 5.171 2.440 12.070 0.3830 -0.0398 -0.1559 35307TIP3 H162495 5.229 2.369 12.097 2.1168 0.9725 -1.0224 35307TIP3 H262496 5.208 2.518 12.112 0.1994 0.7603 -1.4226 35308TIP3 OH262497 3.592 1.887 1.369 0.4401 0.5545 0.2021 35308TIP3 H162498 3.678 1.910 1.335 0.7492 1.3398 1.4531 35308TIP3 H262499 3.599 1.794 1.394 -0.2786 -0.5515 -3.2275 35309TIP3 OH262500 0.206 5.122 2.898 0.0221 0.1237 -0.2953 35309TIP3 H162501 0.256 5.173 2.961 1.0783 -0.0334 -0.9893 35309TIP3 H262502 0.196 5.180 2.822 0.1872 -0.2597 -0.6193 35310TIP3 OH262503 11.584 4.576 9.107 -0.2379 0.1829 -0.0173 35310TIP3 H162504 11.658 4.636 9.101 -1.3066 1.9436 2.5679 35310TIP3 H262505 11.517 4.615 9.052 0.3477 -0.9035 -1.5854 35311TIP3 OH262506 8.915 2.474 1.373 0.0761 -0.0244 0.2766 35311TIP3 H162507 8.850 2.541 1.396 -1.8071 -0.3658 -3.3517 35311TIP3 H262508 8.884 2.395 1.416 -1.4328 0.0443 -0.6306 35312TIP3 OH262509 10.763 11.313 2.983 -0.0547 -0.1172 0.3032 35312TIP3 H162510 10.766 11.225 2.945 -0.3293 -0.3169 0.7262 35312TIP3 H262511 10.684 11.312 3.037 0.6159 -0.0225 1.3039 35313TIP3 OH262512 0.232 10.223 0.950 -0.1008 -0.5970 -0.7884 35313TIP3 H162513 0.244 10.284 0.877 0.1877 0.6340 0.2529 35313TIP3 H262514 0.167 10.266 1.006 1.0837 -0.5823 0.6291 35314TIP3 OH262515 2.228 11.364 2.696 0.1993 0.1564 -0.4461 35314TIP3 H162516 2.261 11.380 2.784 -0.9854 1.1821 -0.1702 35314TIP3 H262517 2.172 11.287 2.706 -1.6933 1.5649 0.1751 35315TIP3 OH262518 3.227 3.763 12.140 0.4159 -0.2348 -0.1646 35315TIP3 H162519 3.188 3.838 12.185 -0.4411 0.0513 -1.3345 35315TIP3 H262520 3.197 3.687 12.190 2.9618 0.2035 2.2975 35316TIP3 OH262521 1.747 9.904 0.512 0.3583 0.1023 -0.0290 35316TIP3 H162522 1.666 9.954 0.516 1.0363 1.1660 2.4485 35316TIP3 H262523 1.813 9.967 0.482 0.6971 -0.0823 0.3061 35317TIP3 OH262524 6.552 9.201 2.039 -0.6469 -0.2286 0.4775 35317TIP3 H162525 6.572 9.113 2.009 -1.1611 0.3342 -1.6633 35317TIP3 H262526 6.596 9.258 1.976 -1.8443 1.0273 0.7371 35318TIP3 OH262527 1.455 7.827 9.193 0.1378 -0.2594 0.3395 35318TIP3 H162528 1.435 7.920 9.201 2.4500 0.2947 0.3218 35318TIP3 H262529 1.398 7.785 9.258 0.1486 1.3474 1.4479 35319TIP3 OH262530 0.691 3.278 1.447 0.0053 0.5740 -0.8123 35319TIP3 H162531 0.604 3.253 1.415 -0.2583 -2.9616 1.9984 35319TIP3 H262532 0.751 3.242 1.381 -0.5896 1.3443 -1.8021 35320TIP3 OH262533 7.607 1.973 2.612 -0.2913 -0.1308 -0.0541 35320TIP3 H162534 7.624 2.057 2.654 -1.1519 1.0421 -1.9217 35320TIP3 H262535 7.616 1.909 2.682 0.2028 1.5295 1.4679 35321TIP3 OH262536 6.905 10.723 0.181 0.1336 -0.1792 0.0331 35321TIP3 H162537 6.939 10.636 0.201 0.7523 -0.0928 -0.6145 35321TIP3 H262538 6.888 10.762 0.267 0.9998 -0.4886 0.3560 35322TIP3 OH262539 0.496 8.581 12.468 -0.0710 -0.0978 -0.6441 35322TIP3 H162540 0.535 8.605 12.552 -0.7557 -0.2743 -0.2682 35322TIP3 H262541 0.549 8.627 12.403 1.2591 -0.9647 -0.2166 35323TIP3 OH262542 8.724 3.970 9.000 -0.1816 -0.0806 -0.4123 35323TIP3 H162543 8.745 3.911 9.072 0.4482 0.0857 -0.4562 35323TIP3 H262544 8.661 3.921 8.946 0.7419 -0.9307 -0.7441 35324TIP3 OH262545 2.418 6.488 9.611 0.0198 0.0650 -0.3737 35324TIP3 H162546 2.445 6.555 9.674 0.2649 -0.1208 -0.2827 35324TIP3 H262547 2.411 6.536 9.528 2.0589 -0.1439 -0.7231 35325TIP3 OH262548 5.547 2.191 11.016 -0.0337 0.3975 -0.3057 35325TIP3 H162549 5.492 2.233 10.950 -0.6017 -0.0704 -0.1445 35325TIP3 H262550 5.554 2.100 10.988 2.3341 0.8630 -1.3902 35326TIP3 OH262551 2.709 1.419 8.905 -0.2167 1.0529 -0.2565 35326TIP3 H162552 2.762 1.448 8.830 1.1582 -2.8483 -1.0457 35326TIP3 H262553 2.752 1.458 8.981 1.6899 0.8466 -1.1571 35327TIP3 OH262554 10.605 1.361 11.639 0.3157 -0.9531 0.1592 35327TIP3 H162555 10.698 1.379 11.629 0.4435 -0.6046 1.7505 35327TIP3 H262556 10.599 1.265 11.631 0.7217 -0.9350 -0.4634 35328TIP3 OH262557 11.776 4.569 0.600 -0.3525 -0.0219 -0.2788 35328TIP3 H162558 11.793 4.525 0.683 -2.7733 0.6607 0.6777 35328TIP3 H262559 11.845 4.636 0.594 0.5575 -0.8484 0.5695 35329TIP3 OH262560 0.367 3.777 9.658 0.2049 -0.2976 0.8313 35329TIP3 H162561 0.362 3.691 9.616 1.0459 -1.0958 2.2769 35329TIP3 H262562 0.405 3.835 9.592 1.5042 -1.5060 0.4784 35330TIP3 OH262563 1.844 0.537 5.318 -0.4131 -0.6007 0.3284 35330TIP3 H162564 1.908 0.542 5.389 0.9353 -1.0741 -0.8023 35330TIP3 H262565 1.887 0.580 5.244 -0.9591 -1.8729 -0.7647 35331TIP3 OH262566 11.763 7.171 9.096 -0.2562 0.0717 -0.0182 35331TIP3 H162567 11.674 7.192 9.068 -0.3609 0.2516 0.4476 35331TIP3 H262568 11.818 7.232 9.047 -0.2526 -1.0152 -1.4317 35332TIP3 OH262569 7.011 4.865 2.531 -0.1289 -0.2143 0.3159 35332TIP3 H162570 7.001 4.891 2.622 0.2999 1.1849 0.0027 35332TIP3 H262571 6.925 4.832 2.505 -0.6575 0.7031 0.8467 35333TIP3 OH262572 3.266 10.032 1.923 0.4039 0.8314 -0.2472 35333TIP3 H162573 3.223 10.060 1.842 -0.9714 -0.1667 0.1090 35333TIP3 H262574 3.347 9.991 1.893 -0.9932 -1.2954 -1.3172 35334TIP3 OH262575 8.136 9.411 2.176 -0.4124 0.1993 -0.3800 35334TIP3 H162576 8.043 9.424 2.194 -1.1994 -3.4231 -1.0903 35334TIP3 H262577 8.169 9.365 2.253 -0.1444 -1.7843 -1.6230 35335TIP3 OH262578 4.875 1.431 13.006 -0.1982 0.2837 -0.1547 35335TIP3 H162579 4.946 1.495 13.015 -1.6968 1.7527 2.4928 35335TIP3 H262580 4.807 1.476 12.957 -0.3895 -0.0963 -0.2419 35336TIP3 OH262581 3.388 3.990 13.165 0.5925 0.6803 0.0300 35336TIP3 H162582 3.379 4.079 13.131 0.9169 0.5776 -0.3295 35336TIP3 H262583 3.403 3.936 13.088 1.4384 0.4553 0.3383 35337TIP3 OH262584 8.469 8.272 11.348 0.0042 0.0051 -0.2451 35337TIP3 H162585 8.470 8.275 11.443 -0.3935 -0.2171 -0.2326 35337TIP3 H262586 8.562 8.270 11.323 0.1167 -1.7511 0.1959 35338TIP3 OH262587 2.203 3.342 3.479 -0.1854 -0.1812 0.0636 35338TIP3 H162588 2.128 3.299 3.520 -1.3060 -0.0520 -1.7563 35338TIP3 H262589 2.228 3.411 3.541 -1.0235 -0.7529 1.0712 35339TIP3 OH262590 0.417 4.669 4.764 -0.1395 -0.3045 0.3660 35339TIP3 H162591 0.406 4.726 4.688 -1.4473 0.2212 0.9327 35339TIP3 H262592 0.501 4.696 4.802 0.0255 0.1302 -0.2968 35340TIP3 OH262593 6.207 11.555 1.882 0.3807 0.4432 -0.5644 35340TIP3 H162594 6.195 11.495 1.956 -0.7849 1.7861 0.3990 35340TIP3 H262595 6.119 11.566 1.845 0.6052 1.3447 -0.8664 35341TIP3 OH262596 6.422 3.275 9.312 -0.2775 -0.6201 0.1089 35341TIP3 H162597 6.370 3.304 9.237 0.0470 -2.2626 -0.7883 35341TIP3 H262598 6.404 3.181 9.319 -0.1928 -0.5375 2.0267 35342TIP3 OH262599 7.029 8.788 1.623 -0.3608 -0.3955 -0.1931 35342TIP3 H162600 6.969 8.780 1.549 0.8120 0.2580 -1.2787 35342TIP3 H262601 7.090 8.715 1.612 -0.2501 -0.3615 0.1829 35343TIP3 OH262602 8.736 9.497 3.429 -0.2618 0.1253 0.3032 35343TIP3 H162603 8.717 9.538 3.345 -0.5367 1.7096 1.1052 35343TIP3 H262604 8.680 9.419 3.430 -0.4397 0.2113 -0.8625 35344TIP3 OH262605 7.953 9.945 0.626 -0.5810 0.4586 0.2937 35344TIP3 H162606 7.918 9.867 0.669 -1.5382 0.5020 -0.3590 35344TIP3 H262607 7.907 9.948 0.542 -0.3247 1.5507 0.1779 35345TIP3 OH262608 0.746 11.205 8.772 0.4331 0.0910 0.0362 35345TIP3 H162609 0.740 11.288 8.820 0.9298 -0.0980 0.4362 35345TIP3 H262610 0.659 11.167 8.779 0.4346 0.1735 0.6057 35346TIP3 OH262611 9.108 8.556 0.400 0.7557 0.7386 0.3100 35346TIP3 H162612 9.050 8.516 0.335 0.3449 0.7602 0.6622 35346TIP3 H262613 9.171 8.487 0.420 0.1079 0.2889 0.8430 35347TIP3 OH262614 11.672 1.077 4.757 -0.0376 0.2879 0.1741 35347TIP3 H162615 11.756 1.116 4.733 0.2561 0.1642 0.9629 35347TIP3 H262616 11.688 0.982 4.753 -0.4030 0.2434 -0.5416 35348TIP3 OH262617 10.723 1.134 10.656 0.4633 0.0706 -0.1462 35348TIP3 H162618 10.770 1.072 10.601 -0.2109 -1.1389 0.6035 35348TIP3 H262619 10.783 1.207 10.667 0.8423 0.0705 -1.9705 35349TIP3 OH262620 11.650 2.222 11.739 0.2528 0.8324 -0.0895 35349TIP3 H162621 11.584 2.162 11.704 1.2713 0.4207 -1.4037 35349TIP3 H262622 11.653 2.202 11.833 1.3370 -2.0409 -0.6241 35350TIP3 OH262623 1.509 0.053 2.356 -0.4520 -0.4640 -0.3419 35350TIP3 H162624 1.444 0.026 2.420 1.3243 -1.5014 1.1147 35350TIP3 H262625 1.516 0.148 2.368 0.8204 -0.7716 2.0974 35351TIP3 OH262626 6.403 1.153 4.511 -0.9758 -0.1079 -0.1256 35351TIP3 H162627 6.439 1.210 4.579 -1.2448 -0.1970 0.0921 35351TIP3 H262628 6.353 1.087 4.559 -1.2342 -0.1221 -0.4157 35352TIP3 OH262629 7.667 9.194 11.556 0.1568 -0.0887 -0.2037 35352TIP3 H162630 7.737 9.166 11.497 0.6443 -1.6198 1.0335 35352TIP3 H262631 7.694 9.163 11.643 -2.3611 -1.4393 0.2079 35353TIP3 OH262632 11.770 0.835 1.456 -0.8635 -0.6923 -0.1677 35353TIP3 H162633 11.786 0.785 1.537 -1.0344 1.2809 1.1502 35353TIP3 H262634 11.857 0.861 1.426 -0.8712 -0.3208 0.1259 35354TIP3 OH262635 10.770 7.835 2.819 0.0597 -0.2056 -0.0366 35354TIP3 H162636 10.725 7.756 2.788 1.9658 -1.4232 0.1674 35354TIP3 H262637 10.746 7.902 2.755 -0.4712 -1.3010 -1.0229 35355TIP3 OH262638 0.886 2.126 0.143 0.0347 -0.3840 -0.1498 35355TIP3 H162639 0.916 2.215 0.161 2.6468 -1.1033 -0.4909 35355TIP3 H262640 0.905 2.078 0.224 1.0545 -1.1355 -0.8005 35356TIP3 OH262641 5.085 1.468 9.361 -0.4794 0.3322 -0.2349 35356TIP3 H162642 5.167 1.508 9.391 -1.2973 -0.2898 3.3301 35356TIP3 H262643 5.022 1.540 9.363 -0.3669 0.4793 -1.4790 35357TIP3 OH262644 8.798 8.349 4.588 -0.2788 0.2155 -0.2929 35357TIP3 H162645 8.751 8.341 4.505 -1.1141 -0.7754 0.2480 35357TIP3 H262646 8.757 8.283 4.645 2.1160 -1.0666 0.0629 35358TIP3 OH262647 3.430 2.101 0.687 -0.8255 0.4275 0.1664 35358TIP3 H162648 3.421 2.013 0.722 -2.0293 0.4542 -0.0312 35358TIP3 H262649 3.419 2.158 0.763 0.4213 0.4249 0.3788 35359TIP3 OH262650 0.268 8.391 11.581 0.5077 -0.3569 0.1128 35359TIP3 H162651 0.307 8.319 11.631 0.8696 -0.6993 -0.6474 35359TIP3 H262652 0.339 8.455 11.573 0.1894 0.0973 0.7795 35360TIP3 OH262653 9.592 1.801 0.561 -0.1383 -0.1466 0.1765 35360TIP3 H162654 9.686 1.792 0.543 -0.0284 1.4798 -0.2153 35360TIP3 H262655 9.575 1.894 0.549 -1.9117 -0.4991 -0.2227 35361TIP3 OH262656 6.256 1.113 1.836 0.3012 -0.0265 -0.3595 35361TIP3 H162657 6.234 1.042 1.896 1.5782 0.4597 0.7363 35361TIP3 H262658 6.193 1.182 1.855 1.6130 0.7160 1.5641 35362TIP3 OH262659 4.073 6.629 12.443 -0.7203 0.1111 -0.0750 35362TIP3 H162660 4.059 6.535 12.453 0.6016 -0.4387 -2.5120 35362TIP3 H262661 4.139 6.651 12.509 -0.7358 -0.7551 0.2435 35363TIP3 OH262662 7.708 5.476 2.956 0.1333 -0.3453 0.3221 35363TIP3 H162663 7.735 5.511 3.041 -1.0686 2.0001 -0.1644 35363TIP3 H262664 7.705 5.553 2.899 -2.7539 -1.2033 -0.8614 35364TIP3 OH262665 6.279 7.531 9.486 0.4523 0.1960 0.6516 35364TIP3 H162666 6.357 7.511 9.435 0.6965 0.9780 0.6982 35364TIP3 H262667 6.294 7.620 9.518 0.3022 -0.2802 2.0911 35365TIP3 OH262668 1.964 7.199 10.666 0.5432 0.1884 0.0737 35365TIP3 H162669 2.045 7.215 10.617 0.4606 3.1037 0.6812 35365TIP3 H262670 1.984 7.229 10.755 -0.3528 -1.8005 1.0046 35366TIP3 OH262671 3.897 3.445 2.787 -0.1139 0.5626 0.0126 35366TIP3 H162672 3.910 3.380 2.856 -1.5456 -1.0644 -1.1683 35366TIP3 H262673 3.976 3.499 2.789 1.1985 -1.3062 0.9252 35367TIP3 OH262674 3.068 6.717 3.288 0.5118 0.7822 -0.0017 35367TIP3 H162675 2.999 6.700 3.353 -1.0931 -1.7028 -2.1531 35367TIP3 H262676 3.120 6.637 3.289 1.5888 1.4615 -0.5284 35368TIP3 OH262677 7.242 8.366 2.734 0.5319 0.5198 -0.0023 35368TIP3 H162678 7.297 8.294 2.763 0.2059 0.5638 0.7613 35368TIP3 H262679 7.253 8.434 2.801 0.3768 0.9450 -0.3967 35369TIP3 OH262680 1.846 0.332 9.641 0.4693 -0.7901 -1.3365 35369TIP3 H162681 1.888 0.393 9.580 1.2143 0.0847 0.0070 35369TIP3 H262682 1.767 0.378 9.670 -0.1664 -1.4265 -2.0153 35370TIP3 OH262683 3.204 11.342 4.342 0.6521 0.4955 -0.0125 35370TIP3 H162684 3.114 11.311 4.351 0.6922 0.2036 -0.5486 35370TIP3 H262685 3.248 11.317 4.423 0.3837 0.1791 0.0319 35371TIP3 OH262686 5.490 10.079 1.337 -0.2125 -0.0541 0.3605 35371TIP3 H162687 5.454 10.075 1.248 -0.1579 -0.0163 0.3362 35371TIP3 H262688 5.446 10.010 1.384 -0.9799 0.5635 0.5691 35372TIP3 OH262689 0.243 2.967 12.375 0.1614 0.3490 0.2696 35372TIP3 H162690 0.231 2.873 12.385 -0.1428 0.4967 1.5165 35372TIP3 H262691 0.197 2.989 12.294 0.2483 -0.5707 -0.0424 35373TIP3 OH262692 8.723 3.710 2.622 -0.5067 -0.0484 -0.5955 35373TIP3 H162693 8.763 3.629 2.591 -0.4448 -0.5550 0.7664 35373TIP3 H262694 8.644 3.719 2.568 -0.4336 -0.9369 -0.8674 35374TIP3 OH262695 8.297 8.295 3.311 0.0695 0.1913 0.0198 35374TIP3 H162696 8.245 8.214 3.310 -1.3280 1.0494 0.0794 35374TIP3 H262697 8.288 8.330 3.222 -0.9585 1.2423 0.5056 35375TIP3 OH262698 2.866 11.720 3.971 0.1445 0.0131 -0.3546 35375TIP3 H162699 2.792 11.748 3.918 0.0344 -0.9471 -0.7315 35375TIP3 H262700 2.834 11.723 4.061 -0.4755 -0.7371 -0.5423 35376TIP3 OH262701 4.104 4.787 12.047 0.4108 0.3048 -0.0640 35376TIP3 H162702 4.025 4.804 12.099 1.5399 0.3892 1.6857 35376TIP3 H262703 4.093 4.697 12.016 0.3478 -0.2660 1.5368 35377TIP3 OH262704 10.772 6.789 9.056 -0.0765 0.0433 0.1529 35377TIP3 H162705 10.791 6.859 8.994 -1.8962 0.1436 -0.3500 35377TIP3 H262706 10.717 6.829 9.122 -2.2101 -1.1403 -0.8146 35378TIP3 OH262707 3.520 7.143 1.806 0.7179 0.1131 0.7591 35378TIP3 H162708 3.589 7.209 1.801 -0.1995 1.1988 1.8677 35378TIP3 H262709 3.513 7.109 1.716 1.1078 1.6387 0.1147 35379TIP3 OH262710 0.359 5.859 11.198 -0.1965 -0.0332 -0.3687 35379TIP3 H162711 0.389 5.806 11.272 -0.0008 -2.2685 -1.9221 35379TIP3 H262712 0.421 5.932 11.194 -0.5935 0.5103 1.9867 35380TIP3 OH262713 1.028 3.712 12.351 0.1890 -0.7238 0.1348 35380TIP3 H162714 0.957 3.648 12.348 1.5048 -2.1978 -1.8015 35380TIP3 H262715 1.107 3.661 12.335 1.3903 1.2738 -0.6227 35381TIP3 OH262716 6.805 8.145 1.012 -0.0802 -0.1754 -0.2833 35381TIP3 H162717 6.787 8.220 0.956 1.2081 -0.6733 -1.4181 35381TIP3 H262718 6.755 8.073 0.972 -1.1984 0.0170 0.7172 35382TIP3 OH262719 8.268 7.674 11.993 -0.4910 0.5603 0.4962 35382TIP3 H162720 8.304 7.718 12.070 -0.3747 1.2389 0.0679 35382TIP3 H262721 8.173 7.682 12.002 -0.4655 1.1002 0.3114 35383TIP3 OH262722 2.762 0.054 8.545 -0.7371 -0.0703 -0.0520 35383TIP3 H162723 2.692 0.004 8.588 0.4796 0.4512 2.7490 35383TIP3 H262724 2.757 0.027 8.453 -2.0586 -3.0575 0.7515 35384TIP3 OH262725 10.191 1.573 8.586 -0.4192 -0.2169 0.1387 35384TIP3 H162726 10.272 1.606 8.549 -1.0309 -0.9448 -1.9792 35384TIP3 H262727 10.155 1.647 8.635 1.1038 0.3476 0.4638 35385TIP3 OH262728 3.552 0.892 4.620 0.3603 0.0742 0.0327 35385TIP3 H162729 3.482 0.827 4.629 -0.0290 0.3924 -0.6487 35385TIP3 H262730 3.521 0.967 4.671 -0.9035 1.1011 -2.1047 35386TIP3 OH262731 1.780 6.340 8.628 -0.1681 -0.2362 -0.6823 35386TIP3 H162732 1.698 6.385 8.609 -0.1288 -0.4486 -1.3840 35386TIP3 H262733 1.810 6.307 8.543 0.6334 -0.1800 -0.4304 35387TIP3 OH262734 9.975 0.724 4.122 0.3929 0.0459 -0.2360 35387TIP3 H162735 9.933 0.808 4.102 1.9002 0.9788 0.3752 35387TIP3 H262736 10.048 0.746 4.179 0.2180 -1.8230 0.7980 35388TIP3 OH262737 4.788 2.491 3.487 -0.1716 0.2527 -0.0574 35388TIP3 H162738 4.849 2.565 3.476 0.4193 0.2648 2.5617 35388TIP3 H262739 4.791 2.472 3.581 -1.6181 -2.0218 -0.4021 35389TIP3 OH262740 4.737 7.569 8.685 0.1674 0.5494 0.3209 35389TIP3 H162741 4.763 7.661 8.680 0.3366 0.4316 -2.2326 35389TIP3 H262742 4.669 7.560 8.619 -1.3960 -0.7490 2.0073 35390TIP3 OH262743 5.093 6.415 0.442 0.1821 0.1015 -0.4506 35390TIP3 H162744 5.136 6.361 0.375 0.2730 -0.8603 0.3514 35390TIP3 H262745 5.075 6.354 0.514 -1.0338 0.8430 -0.0961 35391TIP3 OH262746 3.246 6.295 2.623 -0.3118 -0.0929 0.7694 35391TIP3 H162747 3.241 6.360 2.693 -0.9210 0.4558 0.2381 35391TIP3 H262748 3.268 6.347 2.545 0.0881 -0.6518 0.5020 35392TIP3 OH262749 8.273 3.250 9.788 -0.5300 -0.0850 -0.0393 35392TIP3 H162750 8.217 3.323 9.815 -1.8440 -0.6625 -1.0472 35392TIP3 H262751 8.261 3.246 9.693 -0.0663 -1.2787 -0.0559 35393TIP3 OH262752 1.049 9.820 10.271 0.6519 0.2988 -0.0752 35393TIP3 H162753 1.039 9.815 10.366 0.8204 -1.4113 -0.1236 35393TIP3 H262754 1.065 9.730 10.243 0.2161 0.7053 -1.7755 35394TIP3 OH262755 4.940 4.607 1.308 -0.2549 -0.4720 0.2478 35394TIP3 H162756 4.872 4.666 1.342 0.3423 -0.2470 1.1086 35394TIP3 H262757 4.943 4.625 1.214 0.9022 2.0023 0.6538 35395TIP3 OH262758 11.339 9.959 0.847 -0.4891 0.0846 0.2104 35395TIP3 H162759 11.361 9.892 0.912 -1.4823 -1.1790 -0.7157 35395TIP3 H262760 11.246 9.975 0.858 -0.3169 1.1432 0.2396 35396TIP3 OH262761 3.824 1.665 3.638 0.0641 -0.1421 -0.4621 35396TIP3 H162762 3.833 1.588 3.693 1.2888 1.6049 1.9603 35396TIP3 H262763 3.911 1.678 3.601 0.2847 0.8879 0.3690 35397TIP3 OH262764 6.216 7.179 3.254 -0.4559 0.3856 -0.3059 35397TIP3 H162765 6.192 7.265 3.289 1.9397 1.8100 -1.8393 35397TIP3 H262766 6.286 7.148 3.311 0.0242 0.3963 -0.8751 35398TIP3 OH262767 11.465 2.838 9.451 0.0279 -0.3931 -0.3740 35398TIP3 H162768 11.503 2.905 9.507 0.4537 0.6078 -1.8093 35398TIP3 H262769 11.370 2.846 9.466 0.1507 -0.4922 0.5508 35399TIP3 OH262770 10.127 5.301 7.791 0.4085 -0.5341 0.6492 35399TIP3 H162771 10.103 5.211 7.771 1.8488 -0.8649 0.2986 35399TIP3 H262772 10.202 5.294 7.850 1.1459 0.4090 -0.1340 35400TIP3 OH262773 5.255 11.019 12.788 0.4835 0.4827 -0.8351 35400TIP3 H162774 5.334 10.970 12.811 -0.2101 -0.5219 -0.5109 35400TIP3 H262775 5.272 11.052 12.700 0.3358 -1.8070 -1.8013 35401TIP3 OH262776 11.242 7.123 9.663 -0.1866 0.0565 -0.7171 35401TIP3 H162777 11.207 7.202 9.621 1.8861 0.8699 -1.0193 35401TIP3 H262778 11.292 7.156 9.738 0.0233 -1.0500 -0.3551 35402TIP3 OH262779 7.149 8.797 1.009 0.3258 0.1280 0.0257 35402TIP3 H162780 7.099 8.879 1.008 0.3768 0.1569 -0.5287 35402TIP3 H262781 7.221 8.814 1.069 0.7671 0.7536 -0.6576 35403TIP3 OH262782 0.316 9.847 10.009 -0.3875 0.1442 0.3041 35403TIP3 H162783 0.257 9.828 9.936 0.8510 -0.0047 -0.6691 35403TIP3 H262784 0.286 9.789 10.079 -2.1468 0.9075 0.2500 35404TIP3 OH262785 8.385 0.521 3.270 -0.5234 -0.2348 -0.4352 35404TIP3 H162786 8.413 0.435 3.300 2.1080 0.4342 -0.7532 35404TIP3 H262787 8.445 0.583 3.312 -1.1600 1.2748 -1.6363 35405TIP3 OH262788 10.610 2.872 0.013 0.3457 -0.2222 0.2115 35405TIP3 H162789 10.650 2.952 0.048 0.7982 -0.2376 -0.2667 35405TIP3 H262790 10.616 2.809 0.085 2.3966 -0.6373 -0.2575 35406TIP3 OH262791 6.862 5.014 12.023 -0.4065 0.3129 0.0727 35406TIP3 H162792 6.901 5.069 12.091 -0.6604 0.9113 -0.2522 35406TIP3 H262793 6.793 4.965 12.068 1.0017 -1.1279 0.7590 35407TIP3 OH262794 0.896 8.387 12.595 -0.3155 0.0892 0.5727 35407TIP3 H162795 0.916 8.312 12.651 -1.8407 -0.0846 0.9285 35407TIP3 H262796 0.804 8.374 12.570 -0.5785 1.8025 0.5819 35408TIP3 OH262797 3.713 5.858 0.977 0.1603 0.4649 -0.4200 35408TIP3 H162798 3.706 5.934 0.919 0.2951 1.3910 0.7480 35408TIP3 H262799 3.783 5.881 1.038 -0.5217 -0.1609 0.6132 35409TIP3 OH262800 1.844 10.358 0.720 -0.4971 -0.2028 -0.1040 35409TIP3 H162801 1.929 10.403 0.720 -0.0437 -0.8384 3.3499 35409TIP3 H262802 1.864 10.270 0.686 0.0439 -0.0667 -0.1562 35410TIP3 OH262803 1.486 11.202 9.800 0.3188 -0.3505 -0.3938 35410TIP3 H162804 1.526 11.194 9.887 -1.0151 2.2835 0.5614 35410TIP3 H262805 1.542 11.265 9.754 -1.5491 1.9785 0.3311 35411TIP3 OH262806 10.092 6.657 10.965 0.3363 -0.2240 -0.1251 35411TIP3 H162807 10.000 6.642 10.986 0.2974 0.0307 -0.1117 35411TIP3 H262808 10.100 6.636 10.872 0.7434 -2.4639 0.3546 35412TIP3 OH262809 5.890 10.200 12.870 -0.3934 0.2130 0.0592 35412TIP3 H162810 5.846 10.285 12.871 -2.0855 -0.5316 3.2480 35412TIP3 H262811 5.861 10.159 12.789 -2.9680 1.1096 0.4384 35413TIP3 OH262812 2.681 5.005 10.205 0.0803 0.0733 0.4314 35413TIP3 H162813 2.601 4.953 10.210 0.3484 -0.2045 2.5561 35413TIP3 H262814 2.670 5.073 10.271 2.1413 -0.8274 1.8124 35414TIP3 OH262815 10.427 3.867 7.963 -0.0416 -0.2545 -0.3533 35414TIP3 H162816 10.366 3.838 8.031 0.3477 -0.9039 -0.2688 35414TIP3 H262817 10.449 3.787 7.915 -1.1427 0.3607 -1.9363 35415TIP3 OH262818 9.045 5.823 3.270 -0.0103 -0.4753 -0.4591 35415TIP3 H162819 8.964 5.870 3.288 0.5855 0.5516 -0.3479 35415TIP3 H262820 9.034 5.788 3.181 -0.2146 0.4643 -0.8171 35416TIP3 OH262821 8.541 0.607 4.070 -0.6210 0.6037 -0.0252 35416TIP3 H162822 8.500 0.546 4.009 -1.1284 1.8805 -1.0185 35416TIP3 H262823 8.511 0.578 4.157 -1.2406 -0.2539 -0.5124 35417TIP3 OH262824 1.514 1.550 1.893 -0.0949 -0.4157 0.5047 35417TIP3 H162825 1.462 1.630 1.887 -0.8772 -0.9365 0.1565 35417TIP3 H262826 1.495 1.502 1.813 0.2835 -1.0012 0.7523 35418TIP3 OH262827 1.586 5.427 9.231 -0.0877 -0.8747 -0.4041 35418TIP3 H162828 1.648 5.374 9.181 0.5831 -1.6677 1.1812 35418TIP3 H262829 1.515 5.445 9.170 1.6756 0.0856 -2.2978 35419TIP3 OH262830 11.290 8.335 9.633 -0.0114 0.4792 0.3534 35419TIP3 H162831 11.343 8.289 9.568 0.7460 -0.7385 1.7692 35419TIP3 H262832 11.346 8.338 9.711 -0.4480 2.8977 0.6466 35420TIP3 OH262833 6.655 5.551 8.971 0.2792 0.4107 0.9070 35420TIP3 H162834 6.702 5.544 8.888 -0.3323 0.7235 0.5305 35420TIP3 H262835 6.725 5.557 9.037 0.7759 -1.1928 0.5631 35421TIP3 OH262836 2.428 11.291 11.817 -0.0893 -0.0087 0.2408 35421TIP3 H162837 2.357 11.229 11.800 1.5429 -2.6223 2.2066 35421TIP3 H262838 2.507 11.237 11.819 1.5988 2.3194 1.0359 35422TIP3 OH262839 0.373 11.219 0.794 -0.4307 -0.2712 -0.7822 35422TIP3 H162840 0.456 11.236 0.750 0.1578 -0.1215 0.3560 35422TIP3 H262841 0.361 11.293 0.853 -1.1577 -0.5199 -0.6019 35423TIP3 OH262842 11.465 0.960 8.422 0.1201 0.2966 -0.1404 35423TIP3 H162843 11.427 0.998 8.343 -2.3561 -1.0648 0.2869 35423TIP3 H262844 11.454 0.866 8.411 3.8495 -0.3157 -0.0873 35424TIP3 OH262845 11.203 5.979 3.206 0.2761 -0.1265 -0.0073 35424TIP3 H162846 11.273 5.918 3.183 0.7580 0.1881 0.5894 35424TIP3 H262847 11.220 6.056 3.152 -0.1735 -0.4116 -0.5621 35425TIP3 OH262848 5.298 7.757 11.798 0.0492 -0.1327 1.0255 35425TIP3 H162849 5.226 7.784 11.740 2.4605 1.6462 -1.4037 35425TIP3 H262850 5.282 7.804 11.880 -1.3606 0.4798 0.4278 35426TIP3 OH262851 11.123 10.437 12.287 0.6385 -0.3908 -0.0256 35426TIP3 H162852 11.118 10.346 12.317 0.3156 -0.8458 -1.4001 35426TIP3 H262853 11.044 10.478 12.322 0.5278 -0.7653 0.1693 35427TIP3 OH262854 5.044 0.295 13.067 -0.6644 -0.0266 0.5165 35427TIP3 H162855 4.966 0.273 13.016 1.3840 -0.6143 -2.6911 35427TIP3 H262856 5.041 0.390 13.076 0.4517 0.6758 -3.9886 35428TIP3 OH262857 9.536 5.826 12.040 0.4802 -0.0505 0.0311 35428TIP3 H162858 9.500 5.768 11.973 -1.8733 0.0925 1.0492 35428TIP3 H262859 9.491 5.910 12.026 0.1716 0.0759 1.5278 35429TIP3 OH262860 6.820 11.540 8.786 0.3996 -0.0266 -0.4037 35429TIP3 H162861 6.757 11.469 8.796 1.3967 -0.9480 -0.5080 35429TIP3 H262862 6.767 11.616 8.760 -0.6344 -0.8145 -0.6488 35430TIP3 OH262863 11.007 6.005 1.511 0.2145 -0.3641 -0.0416 35430TIP3 H162864 10.932 6.064 1.513 -0.4964 -1.1884 -1.4465 35430TIP3 H262865 11.059 6.034 1.436 1.1826 0.0233 0.7500 35431TIP3 OH262866 4.579 6.092 11.282 0.0965 -0.7140 0.1806 35431TIP3 H162867 4.664 6.073 11.243 0.8668 1.0139 0.9331 35431TIP3 H262868 4.519 6.098 11.207 1.3806 1.6855 -0.7792 35432TIP3 OH262869 4.957 11.659 0.850 0.4401 0.0382 -0.3779 35432TIP3 H162870 4.997 11.599 0.787 0.2698 0.3716 -0.8090 35432TIP3 H262871 4.863 11.651 0.834 0.4000 0.1877 -0.2182 35433TIP3 OH262872 2.816 4.906 5.500 0.3012 -0.4410 -0.8625 35433TIP3 H162873 2.907 4.915 5.473 0.1822 -0.1919 -1.1865 35433TIP3 H262874 2.788 4.995 5.520 -0.0579 -0.4279 -1.3927 35434TIP3 OH262875 2.439 4.436 4.196 -0.4785 -0.5411 0.0799 35434TIP3 H162876 2.497 4.376 4.242 1.4269 -1.6910 -3.4684 35434TIP3 H262877 2.366 4.381 4.166 -1.0047 -0.1072 0.5491 35435TIP3 OH262878 9.024 1.073 2.968 -0.4087 0.8059 -0.2284 35435TIP3 H162879 8.950 1.017 2.944 -1.6281 2.4029 -0.3708 35435TIP3 H262880 8.997 1.116 3.049 0.9137 0.4692 0.4199 35436TIP3 OH262881 7.985 1.828 1.116 -0.0048 0.1682 0.1396 35436TIP3 H162882 7.892 1.810 1.101 -0.0710 1.3124 -1.0137 35436TIP3 H262883 7.984 1.897 1.183 -0.1233 1.7020 -1.3642 35437TIP3 OH262884 10.295 6.613 12.306 0.1088 0.2672 -0.0625 35437TIP3 H162885 10.244 6.603 12.386 -0.4545 -1.5473 -0.6061 35437TIP3 H262886 10.242 6.669 12.250 -0.6191 -0.4097 -0.0640 35438TIP3 OH262887 0.396 4.995 10.718 -0.4553 0.1818 -0.3557 35438TIP3 H162888 0.389 4.910 10.760 0.5923 0.6008 0.7428 35438TIP3 H262889 0.485 4.996 10.681 0.6015 1.7261 1.9372 35439TIP3 OH262890 6.737 6.059 2.936 0.3928 0.5092 0.1045 35439TIP3 H162891 6.722 6.149 2.961 -0.7263 0.3496 0.0716 35439TIP3 H262892 6.832 6.051 2.927 0.4161 2.1416 -1.5857 35440TIP3 OH262893 11.211 4.342 2.954 -0.1291 -0.0527 -0.1731 35440TIP3 H162894 11.282 4.363 2.894 -0.5468 -0.1243 -0.7045 35440TIP3 H262895 11.254 4.321 3.036 0.5146 -0.8899 -0.7105 35441TIP3 OH262896 0.704 5.467 3.746 -0.1286 0.1732 -0.2306 35441TIP3 H162897 0.795 5.494 3.758 0.0383 0.8282 -2.4131 35441TIP3 H262898 0.654 5.549 3.748 -0.2687 0.1641 -1.9024 35442TIP3 OH262899 5.179 0.794 9.809 -0.1695 -0.3892 0.0151 35442TIP3 H162900 5.177 0.827 9.899 0.0093 0.0047 -0.1274 35442TIP3 H262901 5.147 0.866 9.755 1.2702 -0.0483 -0.4138 35443TIP3 OH262902 10.767 9.566 9.529 0.1993 0.2056 0.3771 35443TIP3 H162903 10.701 9.542 9.464 -0.8145 -0.4429 1.6047 35443TIP3 H262904 10.736 9.527 9.611 2.1090 -0.0890 1.0000 35444TIP3 OH262905 10.694 0.608 2.279 -0.4309 -0.5829 -0.6195 35444TIP3 H162906 10.733 0.550 2.345 0.2168 -0.2096 -0.6605 35444TIP3 H262907 10.754 0.603 2.204 -0.9462 -0.6908 -1.0244 35445TIP3 OH262908 3.872 0.226 9.801 0.1611 0.3656 -0.3702 35445TIP3 H162909 3.906 0.206 9.714 1.3576 -0.6343 0.2885 35445TIP3 H262910 3.891 0.319 9.814 1.1693 0.2151 -0.6767 35446TIP3 OH262911 0.230 8.855 1.815 0.8741 0.1166 0.1480 35446TIP3 H162912 0.267 8.939 1.787 1.1990 0.4551 1.5439 35446TIP3 H262913 0.284 8.789 1.771 1.0476 0.6241 -0.4170 35447TIP3 OH262914 10.048 8.727 0.717 -0.4555 -0.2906 -0.1338 35447TIP3 H162915 9.982 8.680 0.769 -1.3574 1.9148 0.8262 35447TIP3 H262916 10.127 8.724 0.771 -0.0251 -2.0085 -0.8000 35448TIP3 OH262917 2.849 7.933 3.160 -0.3307 0.6080 0.1296 35448TIP3 H162918 2.937 7.894 3.156 -0.1026 1.1235 0.0848 35448TIP3 H262919 2.793 7.869 3.117 -0.0616 0.0454 0.5918 35449TIP3 OH262920 9.830 5.873 2.057 -0.3092 0.0950 0.7925 35449TIP3 H162921 9.884 5.950 2.076 2.4086 -1.8419 1.3547 35449TIP3 H262922 9.822 5.872 1.962 0.1574 0.6911 0.7399 35450TIP3 OH262923 11.662 5.932 9.378 0.1700 -0.4532 -0.6021 35450TIP3 H162924 11.678 6.005 9.437 -0.7173 -0.9211 0.2360 35450TIP3 H262925 11.713 5.860 9.415 -2.6878 -1.6325 1.4388 35451TIP3 OH262926 6.455 1.384 0.160 -0.3662 -0.5372 0.3665 35451TIP3 H162927 6.359 1.384 0.163 -0.3907 1.3417 1.3972 35451TIP3 H262928 6.481 1.394 0.252 0.8047 -0.5175 0.0422 35452TIP3 OH262929 7.834 0.682 12.616 0.4847 0.1356 -0.4319 35452TIP3 H162930 7.767 0.617 12.594 -0.2776 1.0758 -0.9696 35452TIP3 H262931 7.910 0.656 12.564 0.7640 -1.2732 0.6131 35453TIP3 OH262932 5.118 6.537 5.007 -0.2998 -0.2629 -0.1688 35453TIP3 H162933 5.170 6.584 5.072 -0.9797 2.7578 -1.6317 35453TIP3 H262934 5.176 6.529 4.932 -1.0902 0.9849 -0.9580 35454TIP3 OH262935 10.618 2.748 12.205 0.3944 0.2651 -0.6640 35454TIP3 H162936 10.661 2.669 12.171 1.6878 -0.0508 1.4986 35454TIP3 H262937 10.547 2.766 12.143 1.3959 -1.3382 -2.3805 35455TIP3 OH262938 5.443 4.194 2.523 -0.1084 -1.0332 0.0987 35455TIP3 H162939 5.352 4.205 2.495 0.0885 -0.3213 -0.2898 35455TIP3 H262940 5.489 4.166 2.444 -0.0019 -1.4902 0.3178 35456TIP3 OH262941 0.684 2.501 2.756 0.1021 0.0190 -0.4740 35456TIP3 H162942 0.599 2.544 2.765 0.0195 -0.0593 -0.8593 35456TIP3 H262943 0.733 2.558 2.697 -0.1118 -0.5612 -1.2230 35457TIP3 OH262944 7.303 10.177 9.333 -0.3146 -0.5430 -0.0051 35457TIP3 H162945 7.219 10.134 9.353 -0.3284 -0.3562 0.3430 35457TIP3 H262946 7.353 10.171 9.414 -0.8915 1.4627 0.5610 35458TIP3 OH262947 1.335 2.921 11.015 0.0346 0.4399 -0.2935 35458TIP3 H162948 1.329 2.846 11.075 0.7144 0.9826 0.4777 35458TIP3 H262949 1.376 2.886 10.937 1.2223 0.1832 0.4150 35459TIP3 OH262950 4.669 2.547 1.655 -0.2453 -0.1338 0.5359 35459TIP3 H162951 4.757 2.512 1.667 -0.0073 -0.0833 -0.9319 35459TIP3 H262952 4.615 2.494 1.714 0.5609 -1.0657 0.4734 35460TIP3 OH262953 3.846 2.243 12.400 -0.0063 -0.0569 -0.3891 35460TIP3 H162954 3.819 2.281 12.316 0.7575 1.3155 -0.0579 35460TIP3 H262955 3.818 2.308 12.465 -1.0992 -1.3652 0.4960 35461TIP3 OH262956 -0.002 4.496 1.144 -0.0661 -0.0189 -0.1701 35461TIP3 H162957 0.057 4.561 1.179 -0.3187 0.2096 -0.1638 35461TIP3 H262958 0.025 4.414 1.185 0.2915 0.0700 -0.2264 35462TIP3 OH262959 4.415 1.052 11.817 0.0827 0.1941 0.3752 35462TIP3 H162960 4.396 0.963 11.785 1.1352 0.4120 -0.9333 35462TIP3 H262961 4.334 1.100 11.801 -0.1713 -0.2956 0.1577 35463TIP3 OH262962 8.901 9.146 11.428 1.0573 0.4491 0.5438 35463TIP3 H162963 8.915 9.059 11.392 1.7252 0.9733 -0.5117 35463TIP3 H262964 8.940 9.205 11.364 0.4784 1.5406 1.1650 35464TIP3 OH262965 8.321 1.182 1.472 0.2648 0.3204 0.0116 35464TIP3 H162966 8.241 1.154 1.517 0.4420 -1.7185 -0.8532 35464TIP3 H262967 8.329 1.122 1.398 1.5689 1.7242 -1.0512 35465TIP3 OH262968 5.771 5.983 0.615 -0.2011 -0.3141 -0.1955 35465TIP3 H162969 5.755 5.951 0.703 -2.0628 0.6643 -0.1337 35465TIP3 H262970 5.710 5.934 0.560 -1.4148 1.3904 -0.4317 35466TIP3 OH262971 4.477 5.353 12.259 -0.2113 0.1839 0.3927 35466TIP3 H162972 4.428 5.422 12.214 -2.0225 -0.7276 0.8563 35466TIP3 H262973 4.477 5.380 12.351 -0.5041 -0.1675 0.5014 35467TIP3 OH262974 9.449 10.206 1.643 -0.3697 0.1915 -0.3602 35467TIP3 H162975 9.530 10.155 1.642 0.4064 1.3642 0.5663 35467TIP3 H262976 9.477 10.297 1.633 -1.7878 0.4294 -2.7653 35468TIP3 OH262977 8.504 0.480 10.163 -0.4696 0.1472 -0.0110 35468TIP3 H162978 8.413 0.491 10.136 -0.3830 -0.8368 -0.7347 35468TIP3 H262979 8.554 0.521 10.092 -0.3512 1.7958 0.9674 35469TIP3 OH262980 7.914 8.135 4.968 -0.4816 -0.3403 -0.3910 35469TIP3 H162981 7.998 8.180 4.977 -0.9002 0.2952 0.4680 35469TIP3 H262982 7.895 8.101 5.055 -1.8655 0.9169 -0.1683 35470TIP3 OH262983 1.248 10.455 3.959 0.1079 -0.2065 0.0523 35470TIP3 H162984 1.229 10.412 4.043 0.7489 0.7322 0.6947 35470TIP3 H262985 1.162 10.474 3.922 -0.2005 0.4432 1.0669 35471TIP3 OH262986 9.480 11.176 0.412 -0.1745 0.0031 -0.3237 35471TIP3 H162987 9.468 11.198 0.504 -0.9486 1.4852 -0.7341 35471TIP3 H262988 9.552 11.113 0.410 -0.7715 -0.7701 1.3616 35472TIP3 OH262989 0.027 7.735 11.053 0.4104 -0.3406 0.3666 35472TIP3 H162990 0.019 7.640 11.054 0.5458 -0.4205 -1.5190 35472TIP3 H262991 0.063 7.757 11.139 -0.2139 -1.9119 1.0761 35473TIP3 OH262992 5.447 11.258 3.833 0.0335 -0.1698 -0.6682 35473TIP3 H162993 5.456 11.164 3.816 3.1572 -0.1885 0.4082 35473TIP3 H262994 5.413 11.262 3.923 1.0391 -0.3142 -0.2705 35474TIP3 OH262995 8.757 11.237 10.853 0.4677 0.7630 0.1395 35474TIP3 H162996 8.666 11.268 10.857 0.1657 -0.0411 -0.1782 35474TIP3 H262997 8.790 11.271 10.770 0.1605 0.3124 -0.1765 35475TIP3 OH262998 10.983 10.966 12.637 -0.1590 -0.1488 -0.0301 35475TIP3 H162999 10.989 11.034 12.569 0.3772 1.2181 1.3268 35475TIP3 H263000 11.020 10.888 12.596 1.9915 1.1499 -0.7142 35476TIP3 OH263001 7.141 2.628 10.498 0.4089 0.1912 -0.0224 35476TIP3 H163002 7.070 2.626 10.434 0.9475 0.1622 -0.6330 35476TIP3 H263003 7.153 2.536 10.524 -0.3870 0.3070 0.7789 35477TIP3 OH263004 2.494 10.389 12.573 0.0865 0.4477 0.6393 35477TIP3 H163005 2.407 10.417 12.602 -0.6434 -0.0107 -0.9657 35477TIP3 H263006 2.520 10.322 12.635 -2.0793 -1.6016 -0.5082 35478TIP3 OH263007 7.846 8.554 1.402 0.4488 -0.4461 0.4492 35478TIP3 H163008 7.893 8.556 1.485 0.9663 1.5178 0.1460 35478TIP3 H263009 7.802 8.638 1.397 -2.1646 -1.7434 0.1347 35479TIP3 OH263010 8.618 4.231 2.630 -0.3478 0.1642 0.4540 35479TIP3 H163011 8.550 4.167 2.652 -0.1164 0.6365 2.9015 35479TIP3 H263012 8.695 4.178 2.611 -0.6475 -0.3319 0.5892 35480TIP3 OH263013 11.463 9.306 2.998 -0.2029 0.0231 0.4740 35480TIP3 H163014 11.393 9.362 3.032 -0.3027 -1.6142 3.2102 35480TIP3 H263015 11.544 9.346 3.030 -0.2471 -1.0272 1.9901 35481TIP3 OH263016 6.008 9.022 0.754 -0.0853 0.4074 0.4753 35481TIP3 H163017 5.914 9.032 0.740 -0.0544 0.2699 0.1505 35481TIP3 H263018 6.017 8.938 0.799 0.0918 -1.1952 -2.3064 35482TIP3 OH263019 2.213 0.463 10.011 -0.1453 -0.2770 0.2645 35482TIP3 H163020 2.257 0.538 9.970 -0.8274 -0.7107 -1.3262 35482TIP3 H263021 2.221 0.480 10.105 1.9457 0.4848 -0.0003 35483TIP3 OH263022 7.124 0.769 2.834 -0.0011 -0.0762 -0.5984 35483TIP3 H163023 7.180 0.829 2.785 -0.6957 1.9591 0.9809 35483TIP3 H263024 7.159 0.771 2.923 -0.4917 -1.4821 -0.3516 35484TIP3 OH263025 10.490 10.161 11.609 -0.8909 0.2828 -0.1415 35484TIP3 H163026 10.543 10.091 11.646 -0.8748 0.8340 0.9216 35484TIP3 H263027 10.400 10.129 11.617 -1.2158 1.6669 3.4880 35485TIP3 OH263028 3.524 3.308 9.996 -0.0621 0.4546 0.0272 35485TIP3 H163029 3.533 3.218 9.964 1.0106 0.0110 1.5048 35485TIP3 H263030 3.430 3.324 9.996 -0.1820 0.1416 -2.3439 35486TIP3 OH263031 7.436 5.910 8.150 0.5670 -0.6189 0.6836 35486TIP3 H163032 7.509 5.904 8.213 1.2518 0.3485 0.0157 35486TIP3 H263033 7.387 5.829 8.162 1.0095 -0.7068 2.0678 35487TIP3 OH263034 2.025 1.173 11.748 -0.4870 0.0892 -0.2644 35487TIP3 H163035 2.085 1.149 11.678 0.0232 2.2601 -0.6380 35487TIP3 H263036 2.011 1.092 11.797 -0.0305 -1.2432 -2.2321 35488TIP3 OH263037 1.818 5.947 12.482 0.0617 -0.1963 0.1637 35488TIP3 H163038 1.793 6.038 12.465 0.9620 -0.0182 -0.2692 35488TIP3 H263039 1.858 5.950 12.569 -1.3448 -0.4748 0.8397 35489TIP3 OH263040 9.944 10.888 11.343 0.0808 0.1755 -0.3951 35489TIP3 H163041 9.874 10.887 11.277 0.0399 -0.0861 -0.3478 35489TIP3 H263042 9.949 10.797 11.374 0.7442 0.1011 -0.7181 35490TIP3 OH263043 2.716 9.289 0.068 0.0924 0.3621 -0.2878 35490TIP3 H163044 2.664 9.305 -0.010 0.2365 0.2303 -0.4127 35490TIP3 H263045 2.687 9.355 0.131 0.5303 0.9631 -0.7168 35491TIP3 OH263046 5.535 2.351 2.031 0.4813 -0.5799 -0.7901 35491TIP3 H163047 5.565 2.429 2.077 1.5863 -1.0913 -0.6036 35491TIP3 H263048 5.508 2.384 1.945 -2.8915 0.5868 0.5717 35492TIP3 OH263049 1.928 11.613 2.242 -0.0450 -0.4585 -0.2249 35492TIP3 H163050 1.969 11.654 2.318 0.0563 3.5962 -2.2322 35492TIP3 H263051 1.834 11.628 2.253 -0.1366 -0.9025 -0.3568 35493TIP3 OH263052 8.687 6.737 2.499 -0.8402 0.2903 0.0192 35493TIP3 H163053 8.686 6.804 2.567 0.4297 0.7386 -0.3627 35493TIP3 H263054 8.719 6.658 2.543 -3.7597 -0.5510 0.8267 35494TIP3 OH263055 1.190 4.400 11.856 0.0345 -0.5344 0.2931 35494TIP3 H163056 1.130 4.349 11.801 0.1148 -0.1205 -0.1810 35494TIP3 H263057 1.198 4.484 11.811 -0.4343 0.0654 1.2910 35495TIP3 OH263058 1.983 5.431 3.787 0.0198 0.0389 0.3437 35495TIP3 H163059 1.956 5.357 3.841 1.4012 0.2780 1.3985 35495TIP3 H263060 1.993 5.394 3.699 -0.0009 -0.8589 0.7094 35496TIP3 OH263061 4.016 5.459 3.765 0.2889 -0.7068 0.1184 35496TIP3 H163062 4.100 5.505 3.755 0.3177 -0.6182 0.6928 35496TIP3 H263063 4.036 5.368 3.746 0.7437 -0.8537 1.1973 35497TIP3 OH263064 10.717 7.572 2.706 0.5027 -0.1790 -0.2225 35497TIP3 H163065 10.707 7.561 2.611 0.5604 0.7103 -0.3453 35497TIP3 H263066 10.656 7.508 2.744 0.4323 -0.4996 -0.8591 35498TIP3 OH263067 8.636 5.642 10.045 -0.0202 0.2765 -0.1095 35498TIP3 H163068 8.574 5.678 10.108 1.5709 0.8160 1.2006 35498TIP3 H263069 8.693 5.716 10.023 0.4335 -0.3122 -0.9557 35499TIP3 OH263070 10.806 11.764 0.121 -0.5229 -0.0551 -0.3977 35499TIP3 H163071 10.733 11.705 0.100 0.0249 0.2571 -3.6898 35499TIP3 H263072 10.766 11.851 0.124 -0.8782 -0.2356 1.8353 35500TIP3 OH263073 3.191 6.521 3.880 -0.8655 -0.2008 0.7267 35500TIP3 H163074 3.168 6.586 3.946 -0.8429 -0.1448 0.6794 35500TIP3 H263075 3.235 6.451 3.929 2.0122 1.2375 0.3965 35501TIP3 OH263076 5.050 3.950 2.310 0.3147 -0.0573 0.9244 35501TIP3 H163077 5.111 3.944 2.237 -0.3266 1.2074 0.2445 35501TIP3 H263078 5.076 4.031 2.356 -0.4560 0.1727 0.9710 35502TIP3 OH263079 9.817 5.628 9.044 -0.2509 -0.4203 -0.2253 35502TIP3 H163080 9.724 5.611 9.059 0.2948 -1.4499 2.7181 35502TIP3 H263081 9.862 5.557 9.090 1.9791 1.7402 1.2088 35503TIP3 OH263082 11.745 2.724 0.801 -0.4757 -0.5690 -0.2315 35503TIP3 H163083 11.660 2.705 0.763 -0.5156 -1.6492 0.3597 35503TIP3 H263084 11.751 2.667 0.878 -1.0083 2.4926 2.3292 35504TIP3 OH263085 7.691 10.613 2.308 -0.4065 0.2105 -0.6954 35504TIP3 H163086 7.701 10.559 2.387 -0.6056 -0.4639 -1.1253 35504TIP3 H263087 7.779 10.616 2.270 0.1793 2.3003 0.6556 35505TIP3 OH263088 5.119 1.809 3.134 -0.0118 0.4136 -0.3003 35505TIP3 H163089 5.129 1.715 3.121 -0.2939 0.1239 1.3507 35505TIP3 H263090 5.173 1.848 3.065 2.5913 -0.9935 0.7658 35506TIP3 OH263091 5.069 10.367 12.034 0.6299 0.1102 -0.1387 35506TIP3 H163092 5.044 10.349 11.944 1.7657 1.9800 -0.8865 35506TIP3 H263093 4.989 10.399 12.075 0.0200 -1.0877 -0.3492 35507TIP3 OH263094 0.487 5.288 10.815 0.1953 0.2460 0.0727 35507TIP3 H163095 0.472 5.303 10.722 0.7953 0.1416 -0.0419 35507TIP3 H263096 0.400 5.291 10.854 -0.0345 0.5240 -0.4585 35508TIP3 OH263097 9.458 6.608 9.249 -0.4363 -0.2521 0.3073 35508TIP3 H163098 9.392 6.539 9.262 -0.9019 -0.2286 -1.6250 35508TIP3 H263099 9.452 6.661 9.328 -2.2860 -0.6497 0.4921 35509TIP3 OH263100 8.375 0.444 1.081 0.1086 -0.1688 0.1930 35509TIP3 H163101 8.430 0.375 1.118 0.3458 0.2365 0.6035 35509TIP3 H263102 8.396 0.521 1.132 -0.8075 0.0093 0.3133 35510TIP3 OH263103 1.501 8.695 3.667 -0.5720 0.2064 -0.3457 35510TIP3 H163104 1.563 8.625 3.684 -2.3976 -1.3806 0.0914 35510TIP3 H263105 1.542 8.748 3.599 1.1246 -0.9039 -0.2403 35511TIP3 OH263106 10.300 5.883 10.427 0.4318 0.0918 0.2262 35511TIP3 H163107 10.248 5.838 10.494 0.4382 2.8231 2.2285 35511TIP3 H263108 10.388 5.847 10.437 0.9574 1.8952 3.3367 35512TIP3 OH263109 5.481 0.691 4.057 0.5851 -0.0378 -0.5160 35512TIP3 H163110 5.511 0.635 3.985 0.9753 0.1816 -0.5268 35512TIP3 H263111 5.496 0.638 4.136 1.8368 0.3974 -0.4409 35513TIP3 OH263112 10.429 2.763 12.000 0.0125 -0.1783 0.7028 35513TIP3 H163113 10.494 2.741 11.933 -1.3438 -0.1894 -0.6522 35513TIP3 H263114 10.348 2.723 11.969 -1.0389 1.2509 1.4767 35514TIP3 OH263115 0.082 7.013 3.662 -0.1899 -0.0072 0.1211 35514TIP3 H163116 0.169 7.040 3.635 -0.6549 0.8909 -0.5094 35514TIP3 H263117 0.063 6.936 3.609 1.2991 -1.9414 2.2095 35515TIP3 OH263118 9.901 1.616 2.742 -0.4920 0.1724 -0.2224 35515TIP3 H163119 9.907 1.699 2.695 1.2344 -0.4639 -1.2038 35515TIP3 H263120 9.909 1.549 2.674 -1.9898 -0.8280 0.5333 35516TIP3 OH263121 5.164 4.950 2.736 -0.1014 -0.0404 0.2773 35516TIP3 H163122 5.119 4.871 2.767 1.5528 -1.0668 0.1986 35516TIP3 H263123 5.216 4.979 2.810 -0.7969 1.1062 0.3494 35517TIP3 OH263124 2.577 9.992 8.686 0.4727 0.2480 -0.4429 35517TIP3 H163125 2.667 10.007 8.657 1.1114 -1.3597 0.5556 35517TIP3 H263126 2.548 9.916 8.636 -0.5371 1.0795 -1.1423 35518TIP3 OH263127 6.915 6.891 9.209 -0.7355 -0.2590 1.0505 35518TIP3 H163128 6.835 6.892 9.156 -0.9932 0.3877 1.4301 35518TIP3 H263129 6.938 6.799 9.216 -2.3882 -0.6374 2.3052 35519TIP3 OH263130 8.673 6.051 10.588 0.0837 0.1419 -0.6841 35519TIP3 H163131 8.712 5.996 10.656 0.9385 0.2324 -1.0835 35519TIP3 H263132 8.740 6.116 10.569 0.3969 -0.6322 -2.4958 35520TIP3 OH263133 1.577 3.084 8.524 0.1706 -0.2017 0.1963 35520TIP3 H163134 1.564 3.165 8.572 -0.8461 0.0446 -0.4688 35520TIP3 H263135 1.493 3.038 8.529 0.6648 -1.1158 0.3723 35521TIP3 OH263136 1.467 0.701 4.444 0.1068 -0.0990 0.0298 35521TIP3 H163137 1.375 0.675 4.441 0.2682 -0.8479 0.9606 35521TIP3 H263138 1.474 0.754 4.523 0.3600 0.4408 -0.3498 35522TIP3 OH263139 1.774 0.331 0.050 -0.0209 -0.2484 -0.6744 35522TIP3 H163140 1.784 0.239 0.025 -0.4180 -0.6639 0.6330 35522TIP3 H263141 1.843 0.346 0.115 1.5484 1.0509 -2.4975 35523TIP3 OH263142 7.074 3.367 10.168 -0.0112 0.5189 0.0849 35523TIP3 H163143 6.981 3.383 10.182 0.0113 -0.7560 2.1959 35523TIP3 H263144 7.118 3.413 10.239 0.6866 -1.3074 0.9116 35524TIP3 OH263145 6.391 8.673 4.697 0.2546 0.0803 -0.4915 35524TIP3 H163146 6.409 8.680 4.603 0.7942 0.7056 -0.3446 35524TIP3 H263147 6.412 8.759 4.733 -1.7808 0.4802 -0.0851 35525TIP3 OH263148 3.561 10.586 1.804 0.5817 0.2028 -0.1752 35525TIP3 H163149 3.548 10.681 1.803 -1.1614 0.0003 -0.0962 35525TIP3 H263150 3.601 10.569 1.889 0.1891 0.7945 0.1370 35526TIP3 OH263151 9.874 7.686 7.301 -0.0913 0.3596 0.3609 35526TIP3 H163152 9.849 7.594 7.296 0.1559 0.3142 -0.0244 35526TIP3 H263153 9.862 7.708 7.394 0.1739 -0.1498 0.5221 35527TIP3 OH263154 3.900 6.887 2.227 0.0399 0.3695 -0.2832 35527TIP3 H163155 3.840 6.960 2.213 0.1522 0.4689 -0.2527 35527TIP3 H263156 3.985 6.928 2.244 -0.1618 0.2714 1.0970 35528TIP3 OH263157 4.915 9.352 11.266 0.0202 -0.3363 -0.5545 35528TIP3 H163158 4.832 9.385 11.231 -0.2167 1.9204 1.8505 35528TIP3 H263159 4.895 9.331 11.358 1.8314 -0.9744 -0.2766 35529TIP3 OH263160 11.419 10.383 0.163 0.0580 -0.1659 -0.2872 35529TIP3 H163161 11.389 10.416 0.079 -0.9377 2.2668 0.9150 35529TIP3 H263162 11.507 10.418 0.174 0.7211 -1.5806 -0.8335 35530TIP3 OH263163 11.305 1.305 11.367 0.1883 0.7629 0.4302 35530TIP3 H163164 11.344 1.375 11.420 0.2352 1.8575 -0.9637 35530TIP3 H263165 11.332 1.224 11.409 1.7003 1.5588 1.0525 35531TIP3 OH263166 3.974 11.284 11.360 -0.6502 -0.4297 0.2553 35531TIP3 H163167 3.907 11.265 11.294 -0.7771 0.5307 0.0909 35531TIP3 H263168 3.960 11.218 11.428 0.9658 -2.9797 -1.6866 35532TIP3 OH263169 3.240 10.522 10.980 -1.0405 -0.5453 -0.3255 35532TIP3 H163170 3.272 10.608 11.006 0.1557 -1.0145 -0.1946 35532TIP3 H263171 3.145 10.531 10.979 -0.9027 1.1856 -1.7477 35533TIP3 OH263172 3.828 0.895 4.566 -0.6245 0.2328 -0.3526 35533TIP3 H163173 3.815 0.855 4.652 -0.2313 -0.2114 -0.4908 35533TIP3 H263174 3.785 0.980 4.571 -0.8619 0.0817 0.1845 35534TIP3 OH263175 -0.000 2.770 1.610 0.4793 -0.4113 -0.0056 35534TIP3 H163176 -0.052 2.710 1.664 -1.3461 0.4232 -0.7538 35534TIP3 H263177 0.066 2.806 1.669 -0.2538 -0.9524 1.1685 35535TIP3 OH263178 0.542 1.194 1.716 -0.7520 -0.0682 -0.5006 35535TIP3 H163179 0.449 1.215 1.715 -0.0992 3.5080 -1.5717 35535TIP3 H263180 0.580 1.250 1.648 2.4658 0.1875 1.3217 35536TIP3 OH263181 2.485 1.712 2.971 -0.0324 0.1071 -0.1232 35536TIP3 H163182 2.472 1.807 2.974 2.3033 0.6080 -2.3661 35536TIP3 H263183 2.504 1.687 3.062 -1.1793 1.6446 0.5821 35537TIP3 OH263184 2.858 6.046 9.273 -0.5377 0.2020 0.3372 35537TIP3 H163185 2.945 6.006 9.269 -0.7566 -0.2189 -0.5760 35537TIP3 H263186 2.875 6.139 9.291 0.0513 -0.0159 0.9443 35538TIP3 OH263187 8.017 1.540 2.903 0.8190 -0.3626 -0.1006 35538TIP3 H163188 8.099 1.533 2.951 0.6161 1.0588 0.4830 35538TIP3 H263189 7.951 1.557 2.971 0.3944 0.7988 -0.7883 35539TIP3 OH263190 5.750 11.828 3.835 0.0265 0.0674 0.4544 35539TIP3 H163191 5.693 11.773 3.782 -1.6814 -0.2009 2.4363 35539TIP3 H263192 5.825 11.772 3.856 0.2975 -0.1015 -0.8907 35540TIP3 OH263193 11.777 6.209 8.905 0.0647 -0.3976 0.1483 35540TIP3 H163194 11.736 6.173 8.983 1.2649 -2.3061 -0.0462 35540TIP3 H263195 11.704 6.248 8.856 -1.1258 -1.4702 0.9944 35541TIP3 OH263196 5.298 0.832 12.562 0.1211 -0.0702 0.0523 35541TIP3 H163197 5.315 0.904 12.501 0.0543 -0.8422 -0.9090 35541TIP3 H263198 5.379 0.821 12.611 1.2405 -1.3360 -1.9444 35542TIP3 OH263199 0.632 10.200 2.106 0.2726 0.5389 0.3996 35542TIP3 H163200 0.694 10.177 2.175 0.8419 0.3768 -0.1648 35542TIP3 H263201 0.675 10.269 2.056 0.1984 0.1011 -0.2788 35543TIP3 OH263202 10.546 6.760 1.766 0.1228 -0.5255 -0.1436 35543TIP3 H163203 10.563 6.793 1.678 1.8558 -1.6630 -0.2948 35543TIP3 H263204 10.530 6.839 1.819 -1.1674 0.1603 -1.4745 35544TIP3 OH263205 7.787 8.394 13.097 0.2690 0.3325 0.5706 35544TIP3 H163206 7.737 8.396 13.179 -0.9719 0.7400 -0.1584 35544TIP3 H263207 7.727 8.431 13.032 0.2960 -2.1478 -1.0163 35545TIP3 OH263208 8.607 2.200 10.313 -0.9849 0.3140 -0.9742 35545TIP3 H163209 8.553 2.276 10.293 -1.7112 0.4506 1.2127 35545TIP3 H263210 8.593 2.185 10.406 -0.2758 -2.0665 -1.1948 35546TIP3 OH263211 5.279 5.832 4.394 -0.1114 0.7296 0.1051 35546TIP3 H163212 5.225 5.836 4.473 1.6590 0.6648 1.3814 35546TIP3 H263213 5.298 5.738 4.384 -0.0160 0.7795 -0.1756 35547TIP3 OH263214 4.884 1.318 2.483 -0.5331 -0.2623 0.3347 35547TIP3 H163215 4.840 1.260 2.545 1.4494 -2.3166 -0.0157 35547TIP3 H263216 4.843 1.403 2.495 -1.5815 -1.0587 3.0159 35548TIP3 OH263217 11.775 2.797 12.225 -0.3253 -0.3088 0.4415 35548TIP3 H163218 11.726 2.767 12.148 -1.4996 0.6707 0.7734 35548TIP3 H263219 11.710 2.845 12.277 1.0206 1.1953 0.8115 35549TIP3 OH263220 0.228 10.721 4.305 -0.7429 0.0600 -0.1701 35549TIP3 H163221 0.238 10.663 4.380 -2.8119 -1.3893 -0.9278 35549TIP3 H263222 0.290 10.792 4.321 1.1342 -1.7841 1.3335 35550TIP3 OH263223 2.797 6.669 8.651 0.7295 -0.5253 0.4000 35550TIP3 H163224 2.714 6.685 8.607 0.7029 -0.4043 0.4941 35550TIP3 H263225 2.788 6.582 8.690 1.2513 -1.2503 -0.9921 35551TIP3 OH263226 1.499 3.414 12.624 -0.4605 0.5279 -0.4578 35551TIP3 H163227 1.563 3.354 12.663 -0.1578 1.6625 0.8675 35551TIP3 H263228 1.421 3.360 12.610 -0.3646 -0.1098 1.1739 35552TIP3 OH263229 0.532 6.652 4.053 0.1735 -0.0499 0.2659 35552TIP3 H163230 0.529 6.558 4.036 0.3547 -0.0141 0.0338 35552TIP3 H263231 0.449 6.671 4.096 -0.2168 -0.1724 -0.4153 35553TIP3 OH263232 1.783 1.301 1.096 0.8257 -0.0505 0.5188 35553TIP3 H163233 1.749 1.390 1.093 1.0041 0.0168 0.4918 35553TIP3 H263234 1.742 1.262 1.173 2.9046 0.9326 2.2253 35554TIP3 OH263235 11.746 11.119 11.205 0.0600 0.5150 -0.3477 35554TIP3 H163236 11.823 11.169 11.181 0.0453 -0.3907 -2.4251 35554TIP3 H263237 11.673 11.165 11.163 0.0227 -1.0235 -2.0963 35555TIP3 OH263238 9.734 1.636 10.839 0.0272 -0.2373 0.2561 35555TIP3 H163239 9.740 1.559 10.896 1.0727 0.3304 0.9467 35555TIP3 H263240 9.647 1.672 10.857 -0.2291 -0.9110 0.3864 35556TIP3 OH263241 4.902 0.139 11.782 0.4409 0.4698 -0.3274 35556TIP3 H163242 4.814 0.106 11.768 1.3220 -2.2211 -0.0600 35556TIP3 H263243 4.938 0.150 11.694 0.1864 0.6262 -0.4140 35557TIP3 OH263244 1.826 8.771 2.690 0.3620 -0.5359 -0.2242 35557TIP3 H163245 1.800 8.688 2.731 0.7385 -0.9974 -0.8885 35557TIP3 H263246 1.915 8.786 2.722 0.3604 -0.4829 -0.2442 35558TIP3 OH263247 10.579 1.321 0.241 -0.2249 0.2085 -0.1846 35558TIP3 H163248 10.629 1.282 0.168 0.2714 0.3449 0.0786 35558TIP3 H263249 10.493 1.279 0.236 -0.0261 -0.1665 -0.5355 35559TIP3 OH263250 9.428 2.229 8.412 0.2064 0.1258 0.1447 35559TIP3 H163251 9.333 2.236 8.409 0.2552 1.2474 0.7199 35559TIP3 H263252 9.445 2.151 8.464 -0.4045 0.4694 0.8787 35560TIP3 OH263253 6.127 6.351 2.412 0.5715 0.1799 -0.4549 35560TIP3 H163254 6.153 6.443 2.409 0.2981 0.3706 1.5252 35560TIP3 H263255 6.140 6.319 2.323 0.6972 2.1222 -1.1783 35561TIP3 OH263256 3.891 5.143 3.880 0.0155 0.0520 0.2583 35561TIP3 H163257 3.931 5.108 3.960 0.3141 -1.1215 -0.3821 35561TIP3 H263258 3.953 5.209 3.849 0.1008 0.2143 0.7717 35562TIP3 OH263259 4.521 8.278 0.325 -0.3557 0.1607 -0.3990 35562TIP3 H163260 4.537 8.306 0.415 -2.2622 -0.2111 0.0950 35562TIP3 H263261 4.528 8.358 0.273 1.6101 0.2440 -0.0850 35563TIP3 OH263262 9.985 9.837 9.970 -0.0595 0.3571 0.7759 35563TIP3 H163263 10.027 9.923 9.969 -0.2234 0.4444 1.2934 35563TIP3 H263264 9.998 9.804 9.881 0.4229 0.7103 0.7086 35564TIP3 OH263265 1.162 4.606 3.112 -0.3048 0.1053 0.1011 35564TIP3 H163266 1.099 4.566 3.052 0.0396 -0.5319 0.1551 35564TIP3 H263267 1.108 4.640 3.184 -0.4948 -1.6674 0.8460 35565TIP3 OH263268 11.696 7.932 8.552 -0.0401 0.6073 -0.5587 35565TIP3 H163269 11.656 7.921 8.638 -1.1276 0.7969 -1.0107 35565TIP3 H263270 11.721 8.025 8.550 0.6920 0.4212 -0.1667 35566TIP3 OH263271 4.766 7.648 10.662 -0.4737 0.0943 0.5663 35566TIP3 H163272 4.724 7.573 10.704 1.2606 -0.7393 0.8955 35566TIP3 H263273 4.841 7.669 10.718 -0.1626 1.2289 -0.2264 35567TIP3 OH263274 5.075 8.779 10.233 -0.2735 0.0251 -0.0051 35567TIP3 H163275 4.998 8.728 10.208 0.3789 -1.2472 0.4507 35567TIP3 H263276 5.073 8.781 10.328 -0.8684 1.8312 -0.0342 35568TIP3 OH263277 10.455 8.891 3.360 -0.5050 -0.2443 0.2447 35568TIP3 H163278 10.469 8.963 3.299 2.4198 2.1103 3.3186 35568TIP3 H263279 10.386 8.922 3.419 1.3991 0.5966 2.1418 35569TIP3 OH263280 10.557 7.246 10.775 -0.3306 -0.1737 0.4876 35569TIP3 H163281 10.575 7.208 10.689 -0.8356 0.1531 0.2342 35569TIP3 H263282 10.526 7.335 10.756 0.2410 0.1595 1.0387 35570TIP3 OH263283 3.857 3.743 11.746 -0.5822 0.1930 0.3410 35570TIP3 H163284 3.937 3.776 11.787 -0.1087 -1.3055 0.6800 35570TIP3 H263285 3.796 3.817 11.749 0.2739 0.8882 1.4658 35571TIP3 OH263286 11.679 3.110 1.666 0.4837 -0.0461 -0.4280 35571TIP3 H163287 11.641 3.184 1.713 -0.5021 -1.4736 1.1535 35571TIP3 H263288 11.605 3.071 1.618 1.1583 0.4345 -1.9206 35572TIP3 OH263289 11.372 0.079 10.108 0.5234 0.4991 0.1606 35572TIP3 H163290 11.345 0.169 10.124 0.4770 0.4738 0.2270 35572TIP3 H263291 11.408 0.079 10.020 -0.0157 0.4582 -0.0613 35573TIP3 OH263292 7.166 6.533 1.102 0.5427 0.8443 0.1318 35573TIP3 H163293 7.100 6.505 1.165 0.1263 -1.3789 -1.1921 35573TIP3 H263294 7.247 6.493 1.132 0.2258 -0.7404 -0.9898 35574TIP3 OH263295 8.028 1.442 10.638 -0.0754 -0.0860 -0.1816 35574TIP3 H163296 8.035 1.473 10.728 -0.7924 0.4247 -0.2880 35574TIP3 H263297 7.981 1.512 10.592 0.1014 -0.4304 -0.9045 35575TIP3 OH263298 10.246 7.477 11.541 0.0401 -0.5748 0.0873 35575TIP3 H163299 10.318 7.539 11.527 0.4071 -0.4574 2.1478 35575TIP3 H263300 10.199 7.511 11.617 -2.0453 -0.8266 -1.0143 35576TIP3 OH263301 7.858 9.567 8.800 -0.0859 -0.1052 0.0297 35576TIP3 H163302 7.861 9.495 8.863 2.6082 2.4793 3.2644 35576TIP3 H263303 7.912 9.537 8.726 0.1079 -1.7755 0.8037 35577TIP3 OH263304 1.889 8.548 9.824 -0.1025 0.7274 -0.0362 35577TIP3 H163305 1.888 8.624 9.883 0.8470 1.7953 -1.3420 35577TIP3 H263306 1.954 8.570 9.757 -0.2719 -0.9739 -0.8184 35578TIP3 OH263307 2.259 1.016 4.970 0.1262 -0.7663 -0.9108 35578TIP3 H163308 2.275 0.926 4.999 -1.3306 -1.6380 -2.6038 35578TIP3 H263309 2.166 1.018 4.947 -0.2373 1.6217 0.4846 35579TIP3 OH263310 3.519 9.281 1.245 -0.0920 -0.0492 0.0899 35579TIP3 H163311 3.482 9.369 1.237 0.7066 0.3438 0.5572 35579TIP3 H263312 3.456 9.224 1.202 -1.2300 0.6001 0.8540 35580TIP3 OH263313 11.126 1.565 10.889 -0.6424 0.4785 0.0611 35580TIP3 H163314 11.123 1.497 10.956 -1.3951 -1.0081 -1.3988 35580TIP3 H263315 11.219 1.585 10.878 -0.1950 -1.7873 -0.8370 35581TIP3 OH263316 6.898 11.719 11.819 -0.1068 0.8158 0.6923 35581TIP3 H163317 6.961 11.653 11.789 -1.2924 0.0375 -0.1470 35581TIP3 H263318 6.925 11.799 11.774 -0.7846 0.0708 -1.1112 35582TIP3 OH263319 11.297 2.310 3.248 0.5906 0.0049 0.6885 35582TIP3 H163320 11.379 2.357 3.234 1.4456 -1.1989 1.4624 35582TIP3 H263321 11.229 2.372 3.222 1.6899 1.4519 1.1542 35583TIP3 OH263322 9.599 6.964 10.132 0.3943 0.3504 -0.2206 35583TIP3 H163323 9.559 6.981 10.217 -1.1724 1.6364 -1.1335 35583TIP3 H263324 9.601 7.050 10.089 0.9378 -0.2994 -1.5544 35584TIP3 OH263325 5.128 0.565 1.960 0.0429 0.1688 -0.0218 35584TIP3 H163326 5.139 0.472 1.980 0.2281 0.1634 -0.1495 35584TIP3 H263327 5.134 0.609 2.045 -0.2952 0.0419 0.0693 35585TIP3 OH263328 7.689 3.685 3.017 0.5797 -1.1754 -0.0488 35585TIP3 H163329 7.756 3.743 2.982 0.0416 -0.0783 0.6580 35585TIP3 H263330 7.737 3.608 3.048 1.5008 -0.4708 0.3231 35586TIP3 OH263331 6.806 3.677 1.325 1.0428 -0.2754 -0.0247 35586TIP3 H163332 6.811 3.747 1.260 -0.1062 -0.5287 -0.4014 35586TIP3 H263333 6.713 3.665 1.340 1.1234 -2.7917 -1.1355 35587TIP3 OH263334 7.109 11.731 3.296 -0.6230 -0.0195 -0.9238 35587TIP3 H163335 7.159 11.650 3.291 -0.3465 0.1180 -0.4518 35587TIP3 H263336 7.165 11.797 3.255 1.8300 1.1944 3.7231 35588TIP3 OH263337 0.816 3.965 1.149 0.1276 -0.1130 -0.5354 35588TIP3 H163338 0.750 3.910 1.107 -1.5861 1.7332 -0.4042 35588TIP3 H263339 0.848 3.913 1.222 -2.6488 -0.3638 0.6189 35589TIP3 OH263340 11.661 6.907 9.534 -0.1358 0.0982 -0.1759 35589TIP3 H163341 11.603 6.860 9.474 0.0273 -1.0538 0.5446 35589TIP3 H263342 11.727 6.946 9.476 -0.4997 -0.2229 -0.8272 35590TIP3 OH263343 4.737 4.473 0.263 0.0573 0.1885 -0.1701 35590TIP3 H163344 4.728 4.378 0.265 1.9168 -0.0122 0.2354 35590TIP3 H263345 4.740 4.495 0.169 -0.6996 -0.0833 -0.2699 35591TIP3 OH263346 10.783 0.481 8.997 0.7499 0.0601 0.0477 35591TIP3 H163347 10.799 0.504 9.089 -0.5436 -0.0185 0.3199 35591TIP3 H263348 10.739 0.396 9.001 -0.2442 0.5208 -0.5605 35592TIP3 OH263349 6.004 6.659 10.888 1.1937 0.3492 -0.3318 35592TIP3 H163350 5.924 6.706 10.913 -0.0981 -1.3411 -1.0614 35592TIP3 H263351 6.031 6.615 10.968 0.8576 0.1950 -0.3003 35593TIP3 OH263352 2.036 4.298 9.495 -0.0443 -0.8580 0.6781 35593TIP3 H163353 2.032 4.387 9.461 0.8034 -0.6238 1.1738 35593TIP3 H263354 1.963 4.294 9.558 1.9391 0.6409 3.2646 35594TIP3 OH263355 9.156 2.981 9.340 -0.7668 0.4958 0.7148 35594TIP3 H163356 9.227 2.929 9.378 -0.9435 0.6907 1.3249 35594TIP3 H263357 9.109 2.920 9.284 0.7224 0.7113 -0.8368 35595TIP3 OH263358 8.503 10.719 11.798 -0.7162 -0.5573 -0.1866 35595TIP3 H163359 8.549 10.749 11.877 0.2170 -0.2569 -0.8363 35595TIP3 H263360 8.429 10.668 11.832 -0.1586 -0.6877 0.8805 35596TIP3 OH263361 7.655 10.327 8.930 0.0707 -0.6734 0.1022 35596TIP3 H163362 7.613 10.312 8.845 -0.0370 -1.6194 0.3153 35596TIP3 H263363 7.588 10.301 8.994 -0.4254 1.4630 0.5327 35597TIP3 OH263364 11.560 8.779 12.074 0.2257 0.4367 0.4333 35597TIP3 H163365 11.647 8.783 12.035 1.1577 -1.1901 2.1670 35597TIP3 H263366 11.544 8.868 12.106 1.1682 0.7922 -0.0483 35598TIP3 OH263367 4.563 9.780 2.566 0.0682 0.2541 0.2810 35598TIP3 H163368 4.520 9.841 2.507 0.8788 0.9281 0.3770 35598TIP3 H263369 4.502 9.772 2.640 -1.1576 -0.9375 -0.8057 35599TIP3 OH263370 6.754 9.629 10.540 0.6036 0.1658 0.0124 35599TIP3 H163371 6.684 9.677 10.496 -0.8824 0.0976 2.1530 35599TIP3 H263372 6.713 9.548 10.569 1.1139 0.7572 2.5887 35600TIP3 OH263373 7.311 10.305 4.949 -0.4306 0.0231 -0.2807 35600TIP3 H163374 7.376 10.249 4.992 0.5059 0.0756 -1.5724 35600TIP3 H263375 7.291 10.372 5.013 0.1660 -0.4733 0.4445 35601TIP3 OH263376 10.023 9.390 2.360 0.2409 -0.1729 -0.0821 35601TIP3 H163377 10.049 9.381 2.451 -1.2465 0.5706 0.4510 35601TIP3 H263378 10.037 9.482 2.340 -0.9994 0.0465 -0.0551 35602TIP3 OH263379 3.055 4.227 1.078 0.1311 0.1066 -0.3788 35602TIP3 H163380 3.132 4.230 1.134 0.8646 0.2029 -1.3608 35602TIP3 H263381 3.030 4.318 1.065 1.3777 0.2654 -2.0518 35603TIP3 OH263382 7.576 10.383 12.312 0.2072 -0.0322 -0.0293 35603TIP3 H163383 7.544 10.344 12.393 0.1522 0.1156 0.0202 35603TIP3 H263384 7.637 10.319 12.277 -0.1287 -0.3077 -0.1141 35604TIP3 OH263385 4.427 3.176 8.946 -0.1298 -0.1154 0.4736 35604TIP3 H163386 4.346 3.222 8.925 0.7280 1.0642 -0.4583 35604TIP3 H263387 4.457 3.216 9.027 1.1951 1.9106 -0.9126 35605TIP3 OH263388 10.327 6.822 3.065 0.2033 -0.2111 0.0412 35605TIP3 H163389 10.254 6.858 3.014 0.5821 0.1253 -0.2756 35605TIP3 H263390 10.294 6.817 3.155 -0.4588 -0.7628 -0.2213 35606TIP3 OH263391 1.683 1.909 1.707 -0.0648 0.0262 0.1933 35606TIP3 H163392 1.687 1.976 1.775 0.3035 0.2974 -0.0963 35606TIP3 H263393 1.715 1.830 1.750 0.2971 0.2284 0.3008 35607TIP3 OH263394 6.235 7.162 4.246 -0.0069 -0.2723 0.1193 35607TIP3 H163395 6.271 7.192 4.330 0.4534 -2.7803 0.8854 35607TIP3 H263396 6.312 7.141 4.193 -0.3056 -0.4791 -0.2381 35608TIP3 OH263397 0.444 6.401 0.384 0.1761 -0.1578 -0.1869 35608TIP3 H163398 0.511 6.457 0.344 0.6145 -0.3992 0.2028 35608TIP3 H263399 0.418 6.341 0.313 1.1948 -0.8037 -0.0434 35609TIP3 OH263400 8.327 0.055 10.383 0.3474 -0.0172 -0.0139 35609TIP3 H163401 8.269 0.044 10.307 -0.6646 -0.3272 0.7771 35609TIP3 H263402 8.380 0.132 10.362 -0.7009 0.5785 -0.5601 35610TIP3 OH263403 4.898 5.527 0.926 0.3764 -0.5007 0.3323 35610TIP3 H163404 4.909 5.442 0.970 2.5506 -0.2082 0.4614 35610TIP3 H263405 4.946 5.517 0.843 2.2689 1.1226 1.1458 35611TIP3 OH263406 3.836 11.078 3.527 0.4756 -0.5205 0.6200 35611TIP3 H163407 3.756 11.039 3.493 0.2285 1.5771 -1.4601 35611TIP3 H263408 3.891 11.004 3.551 -1.3133 -2.0275 0.2579 35612TIP3 OH263409 7.215 11.611 1.966 -0.1739 0.6098 -0.5633 35612TIP3 H163410 7.205 11.527 1.922 -2.3083 0.6703 -0.3160 35612TIP3 H263411 7.259 11.591 2.049 -0.1782 -0.1763 -0.7476 35613TIP3 OH263412 5.218 9.206 11.940 -0.0518 -0.2135 -0.0554 35613TIP3 H163413 5.271 9.228 12.016 -1.2443 1.2249 0.4000 35613TIP3 H263414 5.282 9.195 11.869 0.8599 1.7474 0.4010 35614TIP3 OH263415 6.395 7.136 0.782 -0.0500 0.1559 0.4963 35614TIP3 H163416 6.364 7.165 0.867 0.1280 1.4068 0.1696 35614TIP3 H263417 6.486 7.111 0.797 1.0856 3.4949 0.1596 35615TIP3 OH263418 3.561 2.150 2.751 -0.0151 0.6534 -0.1928 35615TIP3 H163419 3.629 2.131 2.815 -0.0183 1.7751 0.1718 35615TIP3 H263420 3.530 2.065 2.721 1.1143 0.1332 0.1029 35616TIP3 OH263421 8.492 11.491 9.141 0.0941 -0.4970 0.0919 35616TIP3 H163422 8.440 11.417 9.108 2.1132 -1.7700 -0.4081 35616TIP3 H263423 8.562 11.450 9.192 0.6562 1.1513 0.7020 35617TIP3 OH263424 11.704 9.905 1.181 -0.0007 0.4052 -0.1220 35617TIP3 H163425 11.734 9.946 1.101 1.4250 0.2015 0.2732 35617TIP3 H263426 11.756 9.947 1.250 -0.7903 0.1740 0.6250 35618TIP3 OH263427 4.146 8.419 10.864 0.4417 -0.2757 -0.1496 35618TIP3 H163428 4.067 8.366 10.875 0.1876 0.4527 1.7846 35618TIP3 H263429 4.192 8.377 10.791 -1.4755 -1.0048 -1.0155 35619TIP3 OH263430 5.076 7.804 3.229 -0.1401 0.4804 -0.4889 35619TIP3 H163431 5.074 7.833 3.320 -0.9158 -0.8656 -0.0453 35619TIP3 H263432 5.002 7.849 3.188 -0.8622 -0.2424 -0.0043 35620TIP3 OH263433 1.178 6.739 12.788 0.4814 0.1810 -0.3003 35620TIP3 H163434 1.198 6.832 12.790 1.9692 -0.1202 0.6849 35620TIP3 H263435 1.083 6.734 12.794 0.0009 1.7082 -3.9957 35621TIP3 OH263436 1.313 2.714 1.260 -0.4787 0.2384 -0.3062 35621TIP3 H163437 1.247 2.652 1.288 0.8567 -1.1536 -0.1116 35621TIP3 H263438 1.357 2.671 1.186 -0.0118 1.2752 -0.6581 35622TIP3 OH263439 7.720 4.456 2.078 0.1036 0.2932 -0.3083 35622TIP3 H163440 7.800 4.507 2.062 -0.1568 -0.2721 -4.5218 35622TIP3 H263441 7.745 4.365 2.058 -0.9364 -0.3261 1.0738 35623TIP3 OH263442 2.365 1.699 0.630 0.2792 -0.6722 0.1144 35623TIP3 H163443 2.445 1.706 0.580 -1.0466 0.8032 -1.9494 35623TIP3 H263444 2.295 1.714 0.567 -1.5661 -0.2981 2.0999 35624TIP3 OH263445 8.214 2.683 1.957 0.5487 0.0955 -0.0398 35624TIP3 H163446 8.186 2.741 2.028 -1.6945 -0.5059 -0.3429 35624TIP3 H263447 8.138 2.680 1.898 1.3950 -1.4649 -1.1156 35625TIP3 OH263448 9.705 3.617 12.861 0.3056 -0.4264 0.3271 35625TIP3 H163449 9.709 3.583 12.772 1.3261 0.7660 -0.1118 35625TIP3 H263450 9.796 3.620 12.890 0.0255 -0.3849 1.2521 35626TIP3 OH263451 1.667 0.971 2.992 -0.9042 -0.3633 0.3848 35626TIP3 H163452 1.690 0.914 3.066 -0.9582 -1.2771 -0.2882 35626TIP3 H263453 1.572 0.981 3.000 -0.8347 0.0190 0.7724 35627TIP3 OH263454 9.703 10.521 9.977 0.4110 -0.2744 -0.1947 35627TIP3 H163455 9.791 10.544 10.005 0.8955 -1.4693 -0.6966 35627TIP3 H263456 9.672 10.458 10.042 -0.2271 0.3928 0.1746 35628TIP3 OH263457 6.138 8.053 9.707 0.1866 -0.4473 0.0622 35628TIP3 H163458 6.205 8.121 9.705 0.1305 -0.4101 -0.9140 35628TIP3 H263459 6.070 8.088 9.765 0.5009 0.0052 0.1598 35629TIP3 OH263460 7.414 4.706 2.846 -0.4320 0.5021 0.2215 35629TIP3 H163461 7.416 4.765 2.921 -0.1736 0.0984 0.5354 35629TIP3 H263462 7.492 4.729 2.796 0.0517 -0.0402 0.7112 35630TIP3 OH263463 5.929 7.974 12.379 -0.5475 0.2622 0.1323 35630TIP3 H163464 5.909 8.068 12.382 -0.3089 0.3257 -0.2292 35630TIP3 H263465 5.900 7.946 12.292 0.8831 0.3532 -0.4079 35631TIP3 OH263466 5.956 1.967 0.614 -0.0967 0.3351 -0.3963 35631TIP3 H163467 6.015 2.020 0.560 -0.5024 0.8200 -0.3773 35631TIP3 H263468 6.006 1.948 0.693 0.4369 -0.2247 -0.8637 35632TIP3 OH263469 1.829 2.615 12.907 -0.0143 0.0525 0.1881 35632TIP3 H163470 1.780 2.689 12.941 -0.8657 -0.5885 0.3995 35632TIP3 H263471 1.921 2.639 12.918 -0.2691 1.2957 -0.2596 35633TIP3 OH263472 11.408 7.420 0.022 -0.0018 -0.1835 0.4601 35633TIP3 H163473 11.393 7.337 0.068 -0.6201 -0.2974 0.0632 35633TIP3 H263474 11.503 7.429 0.019 0.0598 -0.3792 1.3908 35634TIP3 OH263475 2.065 11.597 0.583 0.3313 0.2551 -0.2912 35634TIP3 H163476 2.014 11.678 0.575 -0.1717 -0.0444 -0.1367 35634TIP3 H263477 2.024 11.536 0.522 0.1796 -0.1524 0.2126 35635TIP3 OH263478 6.653 11.709 3.523 0.4706 0.1560 -0.0628 35635TIP3 H163479 6.560 11.716 3.503 0.3698 1.7937 0.8148 35635TIP3 H263480 6.671 11.615 3.524 -1.2471 -0.1937 0.1478 35636TIP3 OH263481 5.326 10.732 0.149 0.3740 0.2523 0.2873 35636TIP3 H163482 5.346 10.746 0.242 -1.3076 0.2825 0.6873 35636TIP3 H263483 5.371 10.803 0.104 0.0692 1.0969 1.2534 35637TIP3 OH263484 7.461 1.312 3.190 0.0577 0.2017 -0.6360 35637TIP3 H163485 7.491 1.359 3.113 0.1898 -0.4110 -0.9666 35637TIP3 H263486 7.388 1.259 3.159 -0.0764 0.1707 -0.2742 35638TIP3 OH263487 0.890 10.310 10.228 -0.1226 0.2390 0.6236 35638TIP3 H163488 0.912 10.239 10.168 -0.7880 0.1517 0.4827 35638TIP3 H263489 0.960 10.306 10.295 0.8194 0.5694 -0.3149 35639TIP3 OH263490 1.034 7.780 10.995 -0.2623 -0.1615 -0.2770 35639TIP3 H163491 1.013 7.746 10.907 -0.1154 -1.1635 0.0595 35639TIP3 H263492 1.002 7.870 10.994 -0.2429 -0.1512 -1.3703 35640TIP3 OH263493 2.628 7.383 0.684 -0.5478 -0.0153 0.4755 35640TIP3 H163494 2.538 7.370 0.655 -0.1955 -0.3941 -0.4844 35640TIP3 H263495 2.646 7.308 0.740 -0.8925 0.1666 0.8360 35641TIP3 OH263496 3.192 11.526 1.684 0.0201 -0.2968 0.5039 35641TIP3 H163497 3.189 11.591 1.755 2.1036 -1.0676 1.4157 35641TIP3 H263498 3.155 11.447 1.723 -2.0410 0.1576 -0.4396 35642TIP3 OH263499 5.909 4.897 2.406 -0.2471 0.4523 0.1001 35642TIP3 H163500 5.999 4.872 2.428 -0.2409 0.8498 0.5402 35642TIP3 H263501 5.868 4.815 2.377 -0.6380 -0.4459 2.8494 35643TIP3 OH263502 6.309 9.933 4.676 0.3940 0.8755 0.2424 35643TIP3 H163503 6.298 9.851 4.724 0.3259 0.2848 -0.7416 35643TIP3 H263504 6.324 9.999 4.743 0.2733 0.0845 1.0638 35644TIP3 OH263505 4.987 6.252 10.727 0.5143 0.5422 0.2530 35644TIP3 H163506 5.042 6.330 10.722 0.9305 0.1911 -1.8614 35644TIP3 H263507 4.902 6.281 10.693 0.5820 0.1704 -0.2485 35645TIP3 OH263508 11.676 3.026 3.690 0.2482 0.0675 0.4833 35645TIP3 H163509 11.724 3.101 3.727 0.0249 0.2356 0.4362 35645TIP3 H263510 11.691 2.955 3.752 1.8972 -0.3543 -0.3344 35646TIP3 OH263511 10.102 7.147 9.004 0.4118 0.5532 0.5820 35646TIP3 H163512 10.009 7.158 8.988 0.7349 1.3192 -1.0484 35646TIP3 H263513 10.117 7.053 9.002 -0.0016 0.4705 -1.6205 35647TIP3 OH263514 4.336 6.899 11.569 0.3339 -0.3828 -0.8983 35647TIP3 H163515 4.258 6.844 11.576 0.0236 -0.0677 -1.7329 35647TIP3 H263516 4.372 6.901 11.658 -0.6332 -0.4841 -0.4917 35648TIP3 OH263517 5.079 6.812 0.073 -0.2351 -0.0980 -0.2717 35648TIP3 H163518 5.165 6.828 0.033 -0.3233 0.3997 -0.2659 35648TIP3 H263519 5.093 6.736 0.129 0.2073 -0.0085 -0.2575 35649TIP3 OH263520 8.589 4.106 0.569 -0.0408 -0.0578 0.1038 35649TIP3 H163521 8.529 4.050 0.619 0.9845 -0.7989 0.5269 35649TIP3 H263522 8.671 4.057 0.565 0.0497 0.1899 -1.9405 35650TIP3 OH263523 0.981 1.172 9.218 -0.1903 0.3996 0.0508 35650TIP3 H163524 0.975 1.080 9.242 1.6316 0.5177 1.1003 35650TIP3 H263525 0.967 1.172 9.123 -2.6059 -0.6364 0.3295 35651TIP3 OH263526 0.995 10.159 1.288 -0.4149 0.0247 0.0068 35651TIP3 H163527 1.070 10.219 1.283 -0.1268 -0.0828 2.1145 35651TIP3 H263528 0.924 10.214 1.322 -0.5299 -0.4888 0.6091 35652TIP3 OH263529 11.273 11.756 0.125 0.3940 -0.4159 0.5378 35652TIP3 H163530 11.189 11.725 0.094 -0.2675 1.8046 -0.0451 35652TIP3 H263531 11.331 11.748 0.050 -0.1911 1.2306 -0.1141 35653TIP3 OH263532 4.714 5.725 11.275 -0.0975 0.1906 0.8632 35653TIP3 H163533 4.660 5.786 11.325 -0.1979 -0.3401 1.4239 35653TIP3 H263534 4.734 5.655 11.338 -1.4340 -1.2459 -0.2558 35654TIP3 OH263535 11.256 10.875 12.416 -0.2776 0.1262 0.3137 35654TIP3 H163536 11.198 10.805 12.446 0.9585 -1.5034 -0.9185 35654TIP3 H263537 11.344 10.842 12.433 0.4117 0.2783 -2.5275 35655TIP3 OH263538 9.834 7.965 11.534 -0.7659 0.6123 -0.3493 35655TIP3 H163539 9.848 7.893 11.472 -0.6721 1.2111 -1.0371 35655TIP3 H263540 9.776 8.026 11.488 -0.3867 1.2523 0.0032 35656TIP3 OH263541 0.061 1.255 9.250 0.3440 -0.6383 0.6122 35656TIP3 H163542 0.068 1.283 9.341 -0.1027 -0.6766 0.6587 35656TIP3 H263543 -0.031 1.233 9.239 -0.0829 1.4102 -0.4444 35657TIP3 OH263544 6.462 3.286 2.163 -0.1510 -0.3123 0.1683 35657TIP3 H163545 6.386 3.344 2.154 -1.6600 -2.2433 -0.3087 35657TIP3 H263546 6.468 3.243 2.077 1.4924 -0.2074 0.2138 35658TIP3 OH263547 11.261 8.630 2.169 0.2214 -0.4222 0.2495 35658TIP3 H163548 11.229 8.541 2.185 1.3103 -0.8363 0.2557 35658TIP3 H263549 11.186 8.686 2.188 -1.2463 -1.4377 -2.0703 35659TIP3 OH263550 6.974 4.488 0.457 0.1695 0.0961 -0.3230 35659TIP3 H163551 6.950 4.580 0.461 2.0068 0.6213 -0.6136 35659TIP3 H263552 6.929 4.455 0.379 0.1278 0.9495 -0.6690 35660TIP3 OH263553 7.367 7.909 3.692 -0.5071 0.0036 0.0551 35660TIP3 H163554 7.394 7.833 3.743 -0.6511 1.0004 1.6925 35660TIP3 H263555 7.393 7.889 3.602 1.7045 -0.9036 0.8512 35661TIP3 OH263556 11.730 8.118 9.631 -0.5350 -0.1261 0.1255 35661TIP3 H163557 11.635 8.117 9.641 -0.7206 -1.0114 -1.4453 35661TIP3 H263558 11.760 8.184 9.693 -2.0590 -0.6856 1.5330 35662TIP3 OH263559 10.961 11.653 11.231 -0.1151 -0.3494 0.1493 35662TIP3 H163560 10.883 11.650 11.288 0.6508 -1.3766 1.1922 35662TIP3 H263561 10.936 11.711 11.160 -1.1183 1.0402 1.5545 35663TIP3 OH263562 5.110 4.380 10.919 -0.3040 -0.6284 -0.0054 35663TIP3 H163563 5.182 4.443 10.932 -3.4499 2.7934 3.4781 35663TIP3 H263564 5.069 4.407 10.837 0.2158 -0.2041 -0.1335 35664TIP3 OH263565 6.271 2.918 2.255 -0.6098 0.2370 -0.7130 35664TIP3 H163566 6.223 2.997 2.277 0.2281 0.7072 -0.5167 35664TIP3 H263567 6.251 2.903 2.162 0.1451 1.3652 -1.0847 35665TIP3 OH263568 0.786 1.206 1.280 0.2976 -0.0915 0.4545 35665TIP3 H163569 0.841 1.246 1.213 0.2286 0.7866 0.9127 35665TIP3 H263570 0.827 1.229 1.363 0.1576 -0.8270 0.7360 35666TIP3 OH263571 0.144 3.326 8.190 0.1215 0.3710 0.1519 35666TIP3 H163572 0.217 3.315 8.251 0.2282 -0.4834 -0.1185 35666TIP3 H263573 0.121 3.237 8.164 -1.4266 0.5748 0.7061 35667TIP3 OH263574 9.561 0.605 12.649 0.1216 -0.4926 0.8602 35667TIP3 H163575 9.506 0.568 12.718 0.9551 0.0865 1.8566 35667TIP3 H263576 9.648 0.571 12.666 0.3154 -0.4442 0.0073 35668TIP3 OH263577 0.058 5.626 11.502 -0.1047 0.8672 0.1365 35668TIP3 H163578 0.147 5.592 11.510 -0.3077 0.4823 0.8988 35668TIP3 H263579 0.067 5.706 11.450 0.4192 -0.1905 -1.4524 35669TIP3 OH263580 9.140 6.249 1.396 -0.3115 0.4504 -0.2068 35669TIP3 H163581 9.135 6.276 1.305 -0.2868 -1.5647 -0.8510 35669TIP3 H263582 9.186 6.165 1.394 -0.9707 -0.0060 1.5872 35670TIP3 OH263583 8.765 0.441 11.036 -0.1437 0.3140 -1.2774 35670TIP3 H163584 8.792 0.477 11.120 0.6058 -2.2745 -0.3119 35670TIP3 H263585 8.843 0.449 10.980 1.1015 -2.3495 -0.1192 35671TIP3 OH263586 8.045 4.627 12.193 -0.0363 0.5535 -0.1220 35671TIP3 H163587 8.085 4.629 12.106 -1.6782 -0.2086 -0.9351 35671TIP3 H263588 7.953 4.645 12.178 -0.5192 -0.4590 1.3682 35672TIP3 OH263589 5.350 3.575 10.081 -0.0640 0.1042 0.1435 35672TIP3 H163590 5.416 3.531 10.134 -0.6839 0.9165 1.6444 35672TIP3 H263591 5.383 3.665 10.071 -0.5770 0.3066 0.2595 35673TIP3 OH263592 2.897 2.956 11.826 -0.0213 -0.6953 0.2804 35673TIP3 H163593 2.950 2.962 11.747 0.6737 0.2596 0.7987 35673TIP3 H263594 2.806 2.959 11.795 0.2297 1.4649 -0.3780 35674TIP3 OH263595 8.006 10.212 1.848 0.2390 -0.4547 0.2902 35674TIP3 H163596 7.991 10.177 1.760 1.2806 0.6640 -0.3573 35674TIP3 H263597 7.986 10.305 1.840 -0.0335 -0.4089 1.3562 35675TIP3 OH263598 6.939 7.486 3.922 -0.1355 -0.2048 0.2276 35675TIP3 H163599 6.907 7.556 3.979 -1.6679 0.3998 -1.2901 35675TIP3 H263600 6.883 7.411 3.942 -1.3482 0.2898 -1.0601 35676TIP3 OH263601 6.547 8.454 12.373 -0.2600 0.7939 -0.0081 35676TIP3 H163602 6.556 8.366 12.410 2.2663 0.9381 -0.0789 35676TIP3 H263603 6.568 8.513 12.445 1.6366 1.1712 -0.7998 35677TIP3 OH263604 3.116 5.414 2.409 -0.3564 -0.4771 -1.0525 35677TIP3 H163605 3.182 5.441 2.345 0.4896 0.0354 0.0074 35677TIP3 H263606 3.154 5.339 2.453 0.4084 0.9941 0.9008 35678TIP3 OH263607 7.498 7.295 2.855 0.5861 -0.2824 0.4808 35678TIP3 H163608 7.538 7.332 2.775 0.7634 -1.2411 0.1137 35678TIP3 H263609 7.410 7.333 2.857 0.8571 0.3753 0.2660 35679TIP3 OH263610 11.213 8.814 10.659 -0.5962 0.4645 0.2253 35679TIP3 H163611 11.285 8.753 10.645 -1.5664 -0.4534 -1.0147 35679TIP3 H263612 11.187 8.843 10.572 -0.8374 1.8661 0.7308 35680TIP3 OH263613 2.818 5.801 1.300 -0.4318 -0.1888 -0.3906 35680TIP3 H163614 2.813 5.737 1.229 -0.8556 0.0827 -0.6145 35680TIP3 H263615 2.885 5.767 1.359 -1.0928 -1.1658 -0.1817 35681TIP3 OH263616 8.465 0.758 0.664 -0.7070 0.0952 -0.3291 35681TIP3 H163617 8.518 0.718 0.595 1.6368 -1.2206 2.0430 35681TIP3 H263618 8.487 0.851 0.662 0.3004 -0.1460 -0.5363 35682TIP3 OH263619 2.523 4.086 2.101 -0.1866 0.1777 0.4200 35682TIP3 H163620 2.500 4.060 2.190 1.3528 1.3128 1.1886 35682TIP3 H263621 2.442 4.120 2.064 -1.0885 -1.2528 1.0143 35683TIP3 OH263622 10.687 7.804 11.537 -0.4915 0.1752 0.0577 35683TIP3 H163623 10.662 7.826 11.627 2.4521 0.1179 0.9789 35683TIP3 H263624 10.762 7.746 11.546 -0.9075 -0.8983 -2.4705 35684TIP3 OH263625 1.888 0.761 3.505 0.1897 0.6224 -0.0846 35684TIP3 H163626 1.798 0.733 3.522 1.4821 -4.2373 0.3916 35684TIP3 H263627 1.932 0.751 3.589 1.1934 3.2252 -0.2393 35685TIP3 OH263628 4.035 11.251 11.693 -0.3540 0.6116 0.4114 35685TIP3 H163629 3.975 11.323 11.713 -1.5350 -0.3084 0.3111 35685TIP3 H263630 3.981 11.188 11.644 1.1147 0.4826 -1.1415 35686TIP3 OH263631 2.386 10.749 10.616 -0.4922 0.3110 -0.3262 35686TIP3 H163632 2.326 10.698 10.561 -0.1370 0.3319 -0.7401 35686TIP3 H263633 2.337 10.830 10.635 -0.9460 -0.0600 0.1000 35687TIP3 OH263634 5.465 8.908 3.470 -0.2890 -0.5359 -0.5473 35687TIP3 H163635 5.391 8.889 3.528 -0.6695 2.2710 0.0237 35687TIP3 H263636 5.542 8.884 3.521 -0.7137 -1.8013 -0.4584 35688TIP3 OH263637 0.660 8.287 3.832 -0.2796 -0.2276 -0.7226 35688TIP3 H163638 0.645 8.194 3.849 -0.4411 0.2783 2.3744 35688TIP3 H263639 0.573 8.322 3.813 -0.6381 -0.2669 0.7598 35689TIP3 OH263640 9.235 11.080 3.616 -0.5685 -0.4444 -0.3643 35689TIP3 H163641 9.155 11.039 3.584 -1.6095 0.3517 1.0793 35689TIP3 H263642 9.227 11.172 3.589 -0.8647 -0.0418 0.9889 35690TIP3 OH263643 4.575 8.800 3.775 -0.1047 0.1564 -0.2649 35690TIP3 H163644 4.491 8.809 3.820 -0.7963 1.0858 -1.6450 35690TIP3 H263645 4.560 8.842 3.690 1.8057 0.4666 -0.4848 35691TIP3 OH263646 0.530 11.695 2.679 -0.6908 0.1032 -0.4094 35691TIP3 H163647 0.591 11.717 2.608 -1.3183 0.6690 -0.7802 35691TIP3 H263648 0.505 11.604 2.661 -1.8149 0.6243 -1.6626 35692TIP3 OH263649 0.079 2.911 10.016 -0.2570 0.0332 -0.4158 35692TIP3 H163650 0.003 2.882 9.965 0.6299 -1.6512 -0.8364 35692TIP3 H263651 0.092 2.842 10.081 0.8324 0.3550 -0.2707 35693TIP3 OH263652 0.263 5.456 11.781 0.3405 0.2069 -0.0065 35693TIP3 H163653 0.356 5.477 11.775 0.8236 -1.8641 -0.3839 35693TIP3 H263654 0.239 5.426 11.693 -0.4954 -0.0008 0.2840 35694TIP3 OH263655 7.603 2.641 4.067 -0.1015 -0.6910 -0.1930 35694TIP3 H163656 7.556 2.697 4.005 0.3929 -0.0556 -0.0072 35694TIP3 H263657 7.546 2.565 4.080 -0.2517 -0.7988 -1.3707 35695TIP3 OH263658 6.142 11.535 9.767 0.0045 0.4632 -0.2336 35695TIP3 H163659 6.134 11.475 9.693 0.4694 0.6401 -0.4275 35695TIP3 H263660 6.233 11.564 9.766 -0.5994 2.5680 -1.2549 35696TIP3 OH263661 5.256 2.763 12.762 0.3112 -0.2638 -0.0311 35696TIP3 H163662 5.236 2.820 12.688 1.3405 -0.0694 -0.1680 35696TIP3 H263663 5.288 2.681 12.723 1.4652 0.0644 0.1857 35697TIP3 OH263664 1.711 7.634 3.184 0.0560 0.4232 -0.2193 35697TIP3 H163665 1.686 7.575 3.255 -2.8498 1.7968 0.0674 35697TIP3 H263666 1.800 7.608 3.161 0.2897 -1.5291 2.4050 35698TIP3 OH263667 5.959 3.134 9.807 -0.6029 0.0288 0.0027 35698TIP3 H163668 5.903 3.125 9.884 -3.3328 -0.5017 -1.9028 35698TIP3 H263669 5.899 3.155 9.736 1.6134 -0.8224 -2.2686 35699TIP3 OH263670 7.005 7.304 0.896 0.2085 -0.0544 0.5293 35699TIP3 H163671 6.983 7.294 0.988 -1.4688 -2.0121 -0.0072 35699TIP3 H263672 6.936 7.360 0.860 1.1275 1.1109 0.5259 35700TIP3 OH263673 0.319 6.718 12.997 0.4729 0.6385 -0.3362 35700TIP3 H163674 0.292 6.692 13.085 1.0055 -0.0915 -0.3744 35700TIP3 H263675 0.404 6.675 12.985 1.0484 1.8258 -0.6896 35701TIP3 OH263676 6.573 9.718 11.398 -0.0876 -0.1476 0.2533 35701TIP3 H163677 6.565 9.623 11.394 -0.4842 -0.1573 1.1393 35701TIP3 H263678 6.556 9.740 11.489 -0.1575 0.7914 0.0224 35702TIP3 OH263679 10.880 8.025 10.010 0.3548 0.0505 0.1226 35702TIP3 H163680 10.784 8.021 10.017 0.2276 -0.8897 -1.5188 35702TIP3 H263681 10.910 7.939 10.041 0.5108 -0.2890 -0.9155 35703TIP3 OH263682 6.276 6.420 3.228 0.0450 -0.2984 0.6319 35703TIP3 H163683 6.263 6.436 3.135 1.3289 0.7224 0.6069 35703TIP3 H263684 6.207 6.358 3.251 -0.1080 -0.8107 -1.0555 35704TIP3 OH263685 3.905 1.416 10.955 -0.0362 -0.3461 -0.0231 35704TIP3 H163686 3.818 1.424 10.994 0.7106 1.0485 1.4654 35704TIP3 H263687 3.921 1.501 10.914 0.9874 -0.2470 0.5466 35705TIP3 OH263688 8.849 7.476 8.147 0.2424 0.1299 -0.2024 35705TIP3 H163689 8.798 7.555 8.130 0.7704 0.6860 0.7146 35705TIP3 H263690 8.805 7.435 8.221 -1.3834 -1.6806 -2.0462 35706TIP3 OH263691 7.096 3.702 13.094 0.0221 -0.4854 0.4398 35706TIP3 H163692 7.033 3.648 13.046 -0.9465 1.1849 -0.2494 35706TIP3 H263693 7.096 3.785 13.047 1.5843 0.0797 1.3831 35707TIP3 OH263694 3.744 6.114 0.896 -0.4177 0.5234 -0.2129 35707TIP3 H163695 3.837 6.136 0.886 -0.0687 -0.0686 1.5023 35707TIP3 H263696 3.704 6.147 0.816 1.1987 1.1793 -0.8034 35708TIP3 OH263697 8.777 4.219 10.329 -0.3198 0.4130 0.1457 35708TIP3 H163698 8.847 4.156 10.312 -1.4450 -1.1063 0.8875 35708TIP3 H263699 8.788 4.286 10.262 0.9301 -0.5720 -0.6815 35709TIP3 OH263700 8.231 11.226 3.288 -0.5488 0.2075 -0.0418 35709TIP3 H163701 8.268 11.139 3.304 -1.0206 -0.0247 -0.2038 35709TIP3 H263702 8.306 11.285 3.296 -0.3001 -0.1637 0.4913 35710TIP3 OH263703 1.022 4.772 9.194 -0.5844 0.4756 0.0294 35710TIP3 H163704 0.971 4.699 9.157 -0.1601 -0.3344 0.9909 35710TIP3 H263705 1.056 4.738 9.276 2.2981 0.6439 -0.9724 35711TIP3 OH263706 5.455 2.773 10.189 0.0589 0.0558 0.1989 35711TIP3 H163707 5.440 2.726 10.271 0.7800 0.7066 0.7259 35711TIP3 H263708 5.398 2.730 10.126 1.0145 -1.8131 0.5284 35712TIP3 OH263709 3.910 8.493 12.656 0.0388 0.1088 0.1944 35712TIP3 H163710 3.833 8.509 12.711 0.0537 -0.1202 0.2835 35712TIP3 H263711 3.933 8.579 12.621 0.2131 0.3116 0.7955 35713TIP3 OH263712 1.695 8.973 1.925 -0.7964 -0.9647 -0.1047 35713TIP3 H163713 1.709 9.025 1.846 2.3615 -2.5118 -0.7101 35713TIP3 H263714 1.699 9.036 1.997 0.8831 -0.0578 -0.9477 35714TIP3 OH263715 8.013 4.714 1.321 -0.2023 -0.0664 -0.1218 35714TIP3 H163716 8.036 4.652 1.252 -0.5705 -2.9264 2.1085 35714TIP3 H263717 7.917 4.710 1.326 -0.1315 -0.7189 1.1838 35715TIP3 OH263718 3.182 7.990 2.526 0.3605 -0.1115 0.2823 35715TIP3 H163719 3.162 8.018 2.436 0.7821 0.3121 0.3145 35715TIP3 H263720 3.227 8.065 2.564 -2.4150 0.9024 1.8233 35716TIP3 OH263721 4.101 4.415 11.154 -0.1696 -0.5141 0.8311 35716TIP3 H163722 4.020 4.459 11.177 0.9549 0.5399 3.1342 35716TIP3 H263723 4.090 4.325 11.184 -0.0654 -0.0571 2.3116 35717TIP3 OH263724 10.365 6.270 12.657 -0.5936 -0.1392 -0.0733 35717TIP3 H163725 10.454 6.277 12.691 0.2308 -0.6578 -1.9846 35717TIP3 H263726 10.310 6.264 12.735 0.9242 1.2784 1.1802 35718TIP3 OH263727 2.020 9.483 10.915 0.8503 0.3836 -0.0819 35718TIP3 H163728 1.932 9.443 10.921 0.9057 0.3985 1.0595 35718TIP3 H263729 2.003 9.577 10.906 0.7541 0.3867 0.1339 35719TIP3 OH263730 1.275 4.110 2.703 -0.2973 -0.2263 0.6405 35719TIP3 H163731 1.323 4.103 2.621 -0.8488 -1.9113 0.4296 35719TIP3 H263732 1.334 4.158 2.761 -0.7770 3.1089 -1.3419 35720TIP3 OH263733 0.297 11.010 12.953 -0.3739 -0.1324 0.0291 35720TIP3 H163734 0.385 11.029 12.986 -0.3446 2.7207 -1.4510 35720TIP3 H263735 0.295 10.914 12.945 2.4962 -0.3022 0.3359 35721TIP3 OH263736 2.417 4.803 13.184 0.4463 0.1255 0.2506 35721TIP3 H163737 2.426 4.717 13.227 -0.6142 -0.3093 -0.3513 35721TIP3 H263738 2.501 4.817 13.141 0.2003 -1.2655 -0.7740 35722TIP3 OH263739 7.314 10.924 3.977 0.0090 0.6110 0.0564 35722TIP3 H163740 7.237 10.868 3.979 0.4780 -0.0245 1.0426 35722TIP3 H263741 7.307 10.978 4.055 1.2061 -0.3704 0.8794 35723TIP3 OH263742 1.614 5.629 1.332 -0.3094 -0.1628 0.2737 35723TIP3 H163743 1.593 5.686 1.406 1.4180 2.6263 -1.1966 35723TIP3 H263744 1.545 5.645 1.268 -0.5801 -0.8662 0.3735 35724TIP3 OH263745 3.494 7.627 0.149 0.1769 -0.4202 -0.6358 35724TIP3 H163746 3.555 7.567 0.107 -0.4446 -1.9718 0.5841 35724TIP3 H263747 3.408 7.588 0.135 -0.1082 -0.6574 1.4731 35725TIP3 OH263748 6.103 1.184 3.430 -0.1435 0.3428 -0.4407 35725TIP3 H163749 6.050 1.154 3.505 0.9075 0.8565 0.5346 35725TIP3 H263750 6.065 1.139 3.355 -0.4609 -1.1555 0.5730 35726TIP3 OH263751 0.584 5.178 9.687 0.3240 0.4378 -0.0748 35726TIP3 H163752 0.576 5.178 9.592 1.2801 0.9461 -0.1652 35726TIP3 H263753 0.521 5.244 9.717 2.0738 2.4680 -0.5855 35727TIP3 OH263754 8.663 3.583 0.744 0.0579 -0.7641 -0.2558 35727TIP3 H163755 8.667 3.677 0.725 -1.3958 -0.1628 2.0621 35727TIP3 H263756 8.600 3.549 0.680 -0.4744 0.1129 -0.2198 35728TIP3 OH263757 6.942 1.869 3.103 0.3702 -0.4677 -0.6267 35728TIP3 H163758 6.908 1.919 3.177 -3.3171 -1.1180 -1.7164 35728TIP3 H263759 6.966 1.936 3.039 0.6310 -0.0108 -0.0710 35729TIP3 OH263760 6.625 8.506 10.368 0.2687 0.7580 -0.9806 35729TIP3 H163761 6.575 8.491 10.448 1.4247 2.5662 0.1457 35729TIP3 H263762 6.673 8.424 10.354 0.3930 0.5677 0.4271 35730TIP3 OH263763 9.631 4.747 8.691 0.2899 0.0670 -0.3020 35730TIP3 H163764 9.611 4.675 8.750 -1.1359 1.1075 0.5541 35730TIP3 H263765 9.559 4.809 8.704 1.7694 1.9198 -0.5535 35731TIP3 OH263766 10.632 1.560 11.292 0.0355 0.4336 -0.5183 35731TIP3 H163767 10.697 1.605 11.345 -2.8129 1.4981 2.4487 35731TIP3 H263768 10.675 1.480 11.262 2.8245 1.3616 0.7094 35732TIP3 OH263769 5.297 0.739 10.329 0.9320 0.2264 -0.3541 35732TIP3 H163770 5.322 0.650 10.358 -1.2809 0.3414 2.3558 35732TIP3 H263771 5.297 0.734 10.234 -0.5479 -3.1645 -0.3098 35733TIP3 OH263772 9.472 11.081 2.011 0.4898 0.4279 0.2189 35733TIP3 H163773 9.448 11.160 2.059 2.0617 0.2813 1.3577 35733TIP3 H263774 9.541 11.110 1.951 -0.5403 0.3424 -1.0451 35734TIP3 OH263775 2.637 0.453 3.054 0.4832 -0.1112 -0.3907 35734TIP3 H163776 2.640 0.436 2.960 0.9814 1.0107 -0.5907 35734TIP3 H263777 2.615 0.546 3.061 1.2279 0.0072 0.5849 35735TIP3 OH263778 1.528 11.408 13.187 -0.2420 0.1094 -0.3162 35735TIP3 H163779 1.447 11.374 13.226 0.3479 -1.3125 -0.2803 35735TIP3 H263780 1.510 11.410 13.093 -0.3360 -0.1964 -0.3073 35736TIP3 OH263781 11.299 8.600 11.686 -0.3489 0.1869 0.4959 35736TIP3 H163782 11.326 8.508 11.677 -1.7625 -0.1013 -1.9399 35736TIP3 H263783 11.366 8.640 11.740 1.0306 -1.9889 0.5271 35737TIP3 OH263784 1.772 0.208 1.255 0.1031 -0.2749 -0.1206 35737TIP3 H163785 1.697 0.247 1.299 0.4172 0.3428 -0.1159 35737TIP3 H263786 1.808 0.147 1.320 -1.0441 -1.4193 -0.5325 35738TIP3 OH263787 8.183 3.438 12.649 0.0178 0.5544 0.3450 35738TIP3 H163788 8.167 3.532 12.639 0.7860 0.7680 1.0710 35738TIP3 H263789 8.276 3.431 12.668 -0.0831 -0.3361 0.5620 35739TIP3 OH263790 0.928 8.490 10.465 0.2726 -0.2208 -0.0758 35739TIP3 H163791 0.839 8.461 10.448 -0.1250 -0.4715 2.1987 35739TIP3 H263792 0.983 8.428 10.417 -0.7433 -0.8001 -0.5109 35740TIP3 OH263793 10.562 9.868 8.179 0.5756 -0.3237 0.1400 35740TIP3 H163794 10.483 9.855 8.231 -1.8007 1.5436 -2.6698 35740TIP3 H263795 10.599 9.951 8.211 0.3717 -0.2765 0.2532 35741TIP3 OH263796 3.980 4.059 9.205 -0.2561 0.1827 0.3265 35741TIP3 H163797 3.922 3.984 9.217 0.1528 -0.2873 -0.5562 35741TIP3 H263798 3.941 4.107 9.132 1.5511 -1.2615 -1.6937 35742TIP3 OH263799 8.721 2.150 4.899 -0.4854 -0.1094 0.2966 35742TIP3 H163800 8.635 2.155 4.941 -0.8103 0.8605 -0.4525 35742TIP3 H263801 8.780 2.121 4.968 -1.7495 -2.9201 0.3487 35743TIP3 OH263802 7.524 8.420 12.533 0.1040 0.6702 0.2386 35743TIP3 H163803 7.563 8.500 12.497 -0.8126 1.4684 0.9790 35743TIP3 H263804 7.450 8.451 12.585 -0.7143 -0.7204 -0.0578 35744TIP3 OH263805 9.703 10.125 12.367 -0.0084 -0.2665 -0.0049 35744TIP3 H163806 9.778 10.078 12.331 -0.6717 -0.5743 -1.0372 35744TIP3 H263807 9.737 10.211 12.391 0.6820 -0.4237 -0.4088 35745TIP3 OH263808 1.373 10.677 9.866 0.1014 -0.2615 0.1777 35745TIP3 H163809 1.287 10.643 9.891 -0.6645 -0.1914 -2.1193 35745TIP3 H263810 1.357 10.769 9.845 0.5528 -0.4292 -0.9784 35746TIP3 OH263811 9.058 9.001 9.041 -0.4444 0.3244 0.3396 35746TIP3 H163812 8.996 9.015 8.970 0.7043 -0.2615 -0.8374 35746TIP3 H263813 9.038 9.069 9.105 -1.0391 1.3417 -0.8894 35747TIP3 OH263814 5.576 4.188 3.377 -0.3061 -0.0871 0.3869 35747TIP3 H163815 5.549 4.190 3.468 -1.3252 -0.1634 0.0974 35747TIP3 H263816 5.495 4.201 3.327 -0.1955 -2.5682 -0.5638 35748TIP3 OH263817 5.789 9.728 10.484 0.4311 -0.5308 -0.2520 35748TIP3 H163818 5.747 9.649 10.517 -0.4593 -0.4381 -1.1258 35748TIP3 H263819 5.737 9.752 10.407 -0.2180 1.7558 0.8446 35749TIP3 OH263820 6.942 10.193 3.075 -0.1286 -0.0547 -0.3223 35749TIP3 H163821 6.941 10.178 2.981 -2.5377 1.7751 -0.6850 35749TIP3 H263822 6.850 10.207 3.098 0.3164 -1.0422 2.4283 35750TIP3 OH263823 8.255 7.346 1.923 0.6197 -0.5960 0.2213 35750TIP3 H163824 8.346 7.375 1.912 -0.1230 1.6604 -0.5677 35750TIP3 H263825 8.250 7.265 1.871 1.9474 -0.2282 -0.5391 35751TIP3 OH263826 5.962 11.567 4.579 -0.2287 -0.1397 -0.3744 35751TIP3 H163827 5.886 11.518 4.610 -0.0582 0.1481 0.5241 35751TIP3 H263828 5.982 11.628 4.650 -0.1920 0.9667 -1.3042 35752TIP3 OH263829 0.443 2.306 9.478 0.5725 -0.7075 -0.6028 35752TIP3 H163830 0.383 2.288 9.406 1.4893 -2.1404 -1.0675 35752TIP3 H263831 0.525 2.264 9.452 1.0282 -0.9883 1.1140 35753TIP3 OH263832 9.493 6.569 11.348 0.0145 -0.3799 -0.2933 35753TIP3 H163833 9.537 6.497 11.303 1.2558 0.1735 -0.0085 35753TIP3 H263834 9.564 6.621 11.386 -0.8546 0.8987 -0.3327 35754TIP3 OH263835 3.714 2.609 1.542 0.0192 -0.1590 -0.1200 35754TIP3 H163836 3.740 2.576 1.456 -2.0912 -0.0538 -0.8377 35754TIP3 H263837 3.684 2.531 1.589 1.5170 -0.2776 0.6947 35755TIP3 OH263838 9.917 9.312 11.919 -0.4835 0.3034 0.4487 35755TIP3 H163839 9.906 9.218 11.934 -2.4329 -0.0114 -2.2223 35755TIP3 H263840 10.008 9.329 11.943 1.1852 -3.1066 -2.5136 35756TIP3 OH263841 0.651 1.350 1.550 -0.3754 -0.7187 0.4680 35756TIP3 H163842 0.659 1.444 1.533 -1.0512 -1.0033 -1.8974 35756TIP3 H263843 0.741 1.320 1.563 0.0742 -0.0520 -0.9195 35757TIP3 OH263844 1.589 11.145 8.171 -0.4852 0.2285 0.3724 35757TIP3 H163845 1.654 11.134 8.102 -0.4646 -0.3222 0.4708 35757TIP3 H263846 1.624 11.095 8.245 -0.3324 1.1028 0.9079 35758TIP3 OH263847 10.588 0.192 10.746 -0.5327 0.4047 0.5571 35758TIP3 H163848 10.595 0.099 10.766 -1.1292 0.0601 -0.6952 35758TIP3 H263849 10.678 0.221 10.731 -0.4621 -0.3629 -0.6172 35759TIP3 OH263850 0.505 7.409 10.665 0.1360 -0.1159 -0.1797 35759TIP3 H163851 0.445 7.372 10.601 0.1482 -0.4706 0.0135 35759TIP3 H263852 0.479 7.370 10.748 0.6631 -0.3134 -0.1034 35760TIP3 OH263853 1.000 3.480 8.747 0.3166 0.4264 0.3782 35760TIP3 H163854 1.071 3.542 8.764 1.2191 -0.5824 0.3536 35760TIP3 H263855 0.998 3.471 8.652 0.4517 0.1140 0.4052 35761TIP3 OH263856 1.877 6.530 3.075 0.3994 0.6227 -0.3042 35761TIP3 H163857 1.950 6.469 3.065 0.3400 0.5124 -0.0900 35761TIP3 H263858 1.835 6.532 2.989 0.7347 0.7906 -0.4623 35762TIP3 OH263859 3.757 1.943 2.530 -0.0911 -0.6704 0.3555 35762TIP3 H163860 3.803 1.867 2.493 -0.0973 0.2609 -1.7115 35762TIP3 H263861 3.688 1.904 2.585 1.3685 -2.1006 1.2567 35763TIP3 OH263862 6.048 1.561 11.151 0.2380 0.3847 -0.4438 35763TIP3 H163863 6.122 1.597 11.199 -0.1375 0.6877 -0.0907 35763TIP3 H263864 5.989 1.634 11.139 0.5259 0.4290 -1.7857 35764TIP3 OH263865 0.485 10.269 8.456 0.5265 -0.1241 0.1421 35764TIP3 H163866 0.434 10.250 8.535 -0.6004 -0.1639 -0.5773 35764TIP3 H263867 0.487 10.364 8.451 -0.7064 -0.1265 -0.5937 35765TIP3 OH263868 6.509 1.176 9.954 0.2298 0.0069 0.3735 35765TIP3 H163869 6.542 1.262 9.929 0.1422 0.0857 0.5264 35765TIP3 H263870 6.585 1.130 9.991 0.1755 0.1829 0.7115 35766TIP3 OH263871 7.140 9.362 0.671 -0.0441 0.2050 -0.0227 35766TIP3 H163872 7.048 9.384 0.657 -0.4516 -1.7314 -0.7100 35766TIP3 H263873 7.150 9.357 0.766 -0.5298 0.8752 0.0691 35767TIP3 OH263874 4.060 7.339 3.224 0.0345 -0.0749 0.3107 35767TIP3 H163875 3.975 7.314 3.189 -0.4972 1.5755 0.3198 35767TIP3 H263876 4.040 7.387 3.304 0.6954 2.9546 -1.1914 35768TIP3 OH263877 4.756 11.566 9.772 0.3808 -0.5461 0.2054 35768TIP3 H163878 4.790 11.488 9.728 -1.1021 -1.9215 1.3929 35768TIP3 H263879 4.828 11.629 9.767 1.8716 -2.2024 -0.2366 35769TIP3 OH263880 7.751 10.329 8.396 -0.3902 -0.2174 -0.2805 35769TIP3 H163881 7.672 10.316 8.448 1.0134 -0.0574 2.0338 35769TIP3 H263882 7.793 10.243 8.396 0.9361 0.3633 1.2530 35770TIP3 OH263883 7.516 3.967 9.986 0.0320 0.4522 0.1417 35770TIP3 H163884 7.461 3.930 9.917 1.1128 0.4492 -0.7582 35770TIP3 H263885 7.605 3.940 9.963 0.6732 2.1985 0.3589 35771TIP3 OH263886 1.011 3.315 1.473 0.0068 -0.0615 -0.0472 35771TIP3 H163887 1.028 3.254 1.401 -0.8723 0.4553 -0.7186 35771TIP3 H263888 1.081 3.300 1.535 0.3739 -1.0353 -0.6854 35772TIP3 OH263889 4.575 2.720 10.378 0.5420 -0.2823 -0.3673 35772TIP3 H163890 4.583 2.627 10.360 0.2397 -0.3204 -0.3084 35772TIP3 H263891 4.481 2.735 10.386 0.6504 -0.3582 1.6164 35773TIP3 OH263892 6.830 7.806 8.385 0.0485 -0.4323 0.0989 35773TIP3 H163893 6.819 7.744 8.457 -0.6987 1.9766 2.2027 35773TIP3 H263894 6.919 7.840 8.394 0.6423 -1.4927 -1.3626 35774TIP3 OH263895 2.153 10.053 9.597 0.5312 0.1883 -0.6634 35774TIP3 H163896 2.246 10.051 9.618 0.7231 2.4327 -0.9529 35774TIP3 H263897 2.109 10.020 9.675 1.5194 1.3061 0.4122 35775TIP3 OH263898 11.115 8.951 8.411 0.3082 0.0445 0.2120 35775TIP3 H163899 11.061 8.977 8.486 1.0879 0.9240 0.4847 35775TIP3 H263900 11.079 9.000 8.337 2.2960 2.7137 0.8783 35776TIP3 OH263901 0.407 3.733 8.800 -0.7495 0.3225 -0.0672 35776TIP3 H163902 0.344 3.661 8.796 -1.4243 0.8174 1.1997 35776TIP3 H263903 0.453 3.728 8.716 -1.0016 -1.3661 -0.1513 35777TIP3 OH263904 3.957 1.513 3.400 -0.1737 -0.3332 1.0067 35777TIP3 H163905 3.879 1.546 3.356 0.7585 1.4823 0.5940 35777TIP3 H263906 3.993 1.589 3.445 1.5924 -0.9932 0.8097 35778TIP3 OH263907 7.650 2.756 8.333 0.0755 -0.3354 -0.5556 35778TIP3 H163908 7.587 2.707 8.387 0.0218 0.0697 -0.2435 35778TIP3 H263909 7.602 2.835 8.309 1.1034 0.9195 1.3059 35779TIP3 OH263910 8.327 10.151 4.159 0.0121 -0.3671 -0.3197 35779TIP3 H163911 8.284 10.080 4.110 0.4879 -0.8257 -0.0754 35779TIP3 H263912 8.317 10.228 4.102 -1.9075 -0.2435 0.1031 35780TIP3 OH263913 6.036 2.987 11.538 0.4108 0.1482 -0.0046 35780TIP3 H163914 6.071 2.903 11.511 0.5584 0.3136 -0.3335 35780TIP3 H263915 6.113 3.044 11.546 0.1267 1.0554 -2.5944 35781TIP3 OH263916 10.136 8.202 12.454 -0.0373 -0.6088 -0.3393 35781TIP3 H163917 10.126 8.229 12.545 0.3169 -0.2220 -0.4047 35781TIP3 H263918 10.225 8.230 12.432 -0.5282 0.3884 -1.1558 35782TIP3 OH263919 3.376 2.757 1.119 -0.1734 -0.5373 0.1017 35782TIP3 H163920 3.312 2.705 1.168 1.2541 -0.8708 1.7354 35782TIP3 H263921 3.348 2.752 1.028 -1.2363 -2.4704 0.4945 35783TIP3 OH263922 4.435 1.387 4.767 -0.1864 0.2089 0.2625 35783TIP3 H163923 4.523 1.353 4.753 -0.1090 0.3805 0.3281 35783TIP3 H263924 4.447 1.481 4.778 -0.5575 0.4834 -1.4439 35784TIP3 OH263925 6.043 10.904 0.344 0.4788 -0.4317 0.5834 35784TIP3 H163926 6.089 10.970 0.291 -0.3185 0.0633 0.4848 35784TIP3 H263927 5.997 10.955 0.410 0.7632 -0.9881 1.2236 35785TIP3 OH263928 0.230 2.442 1.706 -0.4980 -0.2019 0.8988 35785TIP3 H163929 0.186 2.378 1.761 0.4088 -0.4330 1.3735 35785TIP3 H263930 0.180 2.443 1.625 -1.4636 -0.3404 1.4782 35786TIP3 OH263931 9.437 7.456 0.133 -0.5272 0.2948 -0.2448 35786TIP3 H163932 9.471 7.396 0.066 0.6597 -1.5348 1.8560 35786TIP3 H263933 9.508 7.520 0.145 -1.0185 1.0406 -1.1449 35787TIP3 OH263934 6.509 10.601 9.104 -0.4526 -0.3072 0.2356 35787TIP3 H163935 6.602 10.613 9.085 -0.2400 -0.7494 0.9636 35787TIP3 H263936 6.502 10.510 9.136 -1.0069 -0.0521 0.8797 35788TIP3 OH263937 11.765 1.060 10.710 0.4056 0.3792 0.0943 35788TIP3 H163938 11.752 1.038 10.802 -1.5130 -2.3112 -0.6952 35788TIP3 H263939 11.702 1.131 10.693 0.7666 0.8854 0.8372 35789TIP3 OH263940 5.945 8.478 4.301 -0.4186 0.1539 -0.2057 35789TIP3 H163941 5.911 8.480 4.211 -1.1061 1.2057 0.0571 35789TIP3 H263942 5.874 8.442 4.353 -0.7153 1.2567 0.1748 35790TIP3 OH263943 5.778 2.901 3.424 0.0754 0.5635 -1.1150 35790TIP3 H163944 5.726 2.861 3.354 -2.0692 -1.3836 1.3271 35790TIP3 H263945 5.843 2.834 3.447 0.0309 0.7042 -0.5549 35791TIP3 OH263946 7.819 11.287 2.288 0.5001 -0.8264 -0.0299 35791TIP3 H163947 7.794 11.329 2.371 -0.5871 1.6025 -1.4652 35791TIP3 H263948 7.797 11.195 2.300 -2.1186 -0.1109 1.5235 35792TIP3 OH263949 0.227 11.645 12.418 -0.0262 0.6683 0.0119 35792TIP3 H163950 0.148 11.603 12.453 -0.0954 0.3659 -0.4918 35792TIP3 H263951 0.279 11.668 12.495 -0.0652 -0.1967 0.3060 35793TIP3 OH263952 5.410 6.762 0.782 0.4097 -0.0862 -0.1543 35793TIP3 H163953 5.410 6.697 0.852 -0.3295 -0.2794 -0.3322 35793TIP3 H263954 5.429 6.845 0.826 -0.0728 -0.2059 0.2772 35794TIP3 OH263955 9.499 0.590 11.925 -0.6591 -0.2347 0.2287 35794TIP3 H163956 9.405 0.591 11.945 -0.0829 1.4319 3.6421 35794TIP3 H263957 9.532 0.513 11.971 -0.2117 -0.3274 -0.2423 35795TIP3 OH263958 5.254 5.245 10.994 0.3883 0.0604 0.3028 35795TIP3 H163959 5.222 5.230 10.906 1.0313 0.3186 0.0214 35795TIP3 H263960 5.191 5.307 11.032 2.7934 4.2096 -1.7374 35796TIP3 OH263961 0.393 3.614 8.527 0.0121 0.8338 0.6067 35796TIP3 H163962 0.410 3.536 8.580 1.6081 1.2682 0.7964 35796TIP3 H263963 0.326 3.586 8.464 -0.7599 -0.1483 1.8137 35797TIP3 OH263964 9.420 5.420 3.646 -0.2235 -0.0486 -0.2773 35797TIP3 H163965 9.492 5.423 3.708 0.0249 0.3180 -0.5831 35797TIP3 H263966 9.462 5.424 3.560 -0.4809 -1.7454 -0.5152 35798TIP3 OH263967 8.136 0.249 1.672 0.1653 -0.0311 0.1912 35798TIP3 H163968 8.225 0.282 1.682 0.3463 -0.7436 1.0907 35798TIP3 H263969 8.132 0.215 1.583 1.1673 -1.0504 0.5187 35799TIP3 OH263970 10.368 3.308 3.805 0.0927 -0.0941 -0.0635 35799TIP3 H163971 10.393 3.252 3.732 0.0290 0.8486 -0.8281 35799TIP3 H263972 10.299 3.365 3.770 0.7465 1.0333 0.4141 35800TIP3 OH263973 5.916 6.103 2.411 -0.5012 0.3102 -0.1630 35800TIP3 H163974 5.910 6.174 2.347 1.1478 0.2027 -0.4694 35800TIP3 H263975 5.948 6.147 2.491 0.1840 -0.0199 -0.2521 35801TIP3 OH263976 6.841 8.409 12.188 -0.1233 -0.7203 0.1483 35801TIP3 H163977 6.811 8.427 12.278 0.5328 0.7096 0.1072 35801TIP3 H263978 6.764 8.426 12.134 -0.6064 -1.8652 0.4322 35802TIP3 OH263979 6.776 1.958 1.615 0.0424 -0.6858 0.0207 35802TIP3 H163980 6.799 1.991 1.529 -1.5760 2.0346 0.5020 35802TIP3 H263981 6.845 1.992 1.673 -1.2364 1.3719 0.4073 35803TIP3 OH263982 6.546 5.765 2.051 0.0497 -0.1943 -0.0353 35803TIP3 H163983 6.638 5.786 2.034 0.4506 -2.7705 -1.6572 35803TIP3 H263984 6.500 5.795 1.973 -0.6220 1.4569 0.9435 35804TIP3 OH263985 5.345 9.632 12.757 0.2154 0.5751 0.2447 35804TIP3 H163986 5.325 9.625 12.850 0.3057 -1.4489 0.1400 35804TIP3 H263987 5.293 9.707 12.726 -1.7072 -0.2181 1.4116 35805TIP3 OH263988 11.674 6.403 4.690 0.9645 0.1498 0.4192 35805TIP3 H163989 11.691 6.495 4.712 -0.0941 0.7231 -1.0119 35805TIP3 H263990 11.581 6.391 4.709 0.9898 -0.4882 0.1422 35806TIP3 OH263991 10.830 8.615 9.701 -0.4186 -0.2203 -0.1300 35806TIP3 H163992 10.881 8.535 9.685 -1.2336 -0.8430 0.2912 35806TIP3 H263993 10.826 8.622 9.796 -0.0215 0.5520 -0.1658 35807TIP3 OH263994 11.733 2.668 0.311 -0.1040 -0.4870 -0.2620 35807TIP3 H163995 11.695 2.619 0.239 0.0710 0.1069 -0.7684 35807TIP3 H263996 11.814 2.622 0.333 1.3989 0.9426 -2.4179 35808TIP3 OH263997 9.402 6.029 11.565 0.1561 0.5055 -0.0310 35808TIP3 H163998 9.466 6.061 11.501 0.4571 0.6682 0.3539 35808TIP3 H263999 9.327 6.002 11.511 0.5643 0.2649 -0.4809 35809TIP3 OH264000 10.306 4.266 9.922 -0.2983 -0.4833 -0.3856 35809TIP3 H164001 10.283 4.209 9.996 -0.2630 -0.4539 -0.3521 35809TIP3 H264002 10.401 4.275 9.928 -0.3072 -0.3994 -0.3758 35810TIP3 OH264003 3.007 5.303 10.442 0.4870 -0.3453 0.2290 35810TIP3 H164004 3.053 5.384 10.419 0.7999 -0.7796 -0.7565 35810TIP3 H264005 3.051 5.236 10.390 0.0652 -1.1089 0.8468 35811TIP3 OH264006 1.422 4.976 10.760 -0.2600 0.2153 0.3729 35811TIP3 H164007 1.455 5.031 10.831 0.2442 2.4584 -1.4719 35811TIP3 H264008 1.366 5.034 10.709 -1.3992 -1.5910 -0.5418 35812TIP3 OH264009 3.369 10.735 9.420 0.0184 -0.0469 -0.3718 35812TIP3 H164010 3.286 10.706 9.383 -0.1413 -1.6624 1.1196 35812TIP3 H264011 3.376 10.688 9.503 2.5539 -0.2145 -0.5999 35813TIP3 OH264012 3.595 8.517 9.336 -0.1149 -0.2929 -0.5355 35813TIP3 H164013 3.537 8.531 9.410 -1.5232 -0.3326 -1.5868 35813TIP3 H264014 3.592 8.423 9.319 1.0896 -0.4521 0.0294 35814TIP3 OH264015 3.281 3.393 2.897 -0.1103 0.5917 0.0045 35814TIP3 H164016 3.218 3.443 2.846 0.3112 1.4032 0.2619 35814TIP3 H264017 3.298 3.314 2.845 0.4320 1.4772 -1.1838 35815TIP3 OH264018 8.637 6.591 12.468 0.5158 -0.3015 0.1804 35815TIP3 H164019 8.594 6.616 12.550 -0.0553 0.1887 -0.2613 35815TIP3 H264020 8.709 6.653 12.460 0.3614 -0.1261 0.1384 35816TIP3 OH264021 5.154 11.530 9.552 0.1433 0.1590 0.1859 35816TIP3 H164022 5.220 11.467 9.581 0.7102 1.3072 1.5346 35816TIP3 H264023 5.105 11.551 9.632 -1.4476 -0.1866 -0.6699 35817TIP3 OH264024 4.807 6.857 12.435 0.4961 0.2015 -0.1695 35817TIP3 H164025 4.902 6.853 12.439 0.4493 -1.0185 0.1050 35817TIP3 H264026 4.788 6.929 12.375 1.5755 0.9067 0.3031 35818TIP3 OH264027 6.984 2.600 11.780 -0.3212 -0.5242 -0.3194 35818TIP3 H164028 7.004 2.688 11.811 2.0975 -0.6965 -1.2082 35818TIP3 H264029 6.901 2.609 11.733 -0.0061 1.3246 -0.5927 35819TIP3 OH264030 11.381 6.185 8.338 0.2628 0.2659 -0.3964 35819TIP3 H164031 11.312 6.123 8.314 0.7031 -0.0250 -0.9280 35819TIP3 H264032 11.409 6.158 8.425 1.0484 -0.8271 -0.9644 35820TIP3 OH264033 10.212 0.348 1.067 0.2072 -0.2479 0.2921 35820TIP3 H164034 10.194 0.366 0.975 -0.1450 -1.2344 0.1590 35820TIP3 H264035 10.232 0.254 1.070 1.7823 0.0771 0.9876 35821TIP3 OH264036 6.128 7.985 0.142 0.1697 0.4963 0.5862 35821TIP3 H164037 6.116 7.995 0.236 -0.6884 -0.4281 0.5873 35821TIP3 H264038 6.054 7.932 0.113 0.5582 0.5491 -0.5731 35822TIP3 OH264039 0.965 10.707 9.924 -0.2937 -0.4108 0.3492 35822TIP3 H164040 0.978 10.767 9.850 -0.7155 -0.1582 0.4793 35822TIP3 H264041 1.048 10.659 9.930 -0.1304 -0.1882 -0.0678 35823TIP3 OH264042 3.345 9.401 11.538 0.3862 0.2219 0.2383 35823TIP3 H164043 3.325 9.447 11.457 -0.0138 -2.1409 -1.1263 35823TIP3 H264044 3.264 9.403 11.588 0.7909 2.1601 0.8705 35824TIP3 OH264045 9.887 3.806 2.820 0.0484 0.1250 0.0163 35824TIP3 H164046 9.978 3.802 2.792 -0.0926 -2.7341 -0.3585 35824TIP3 H264047 9.891 3.818 2.915 0.8721 -0.8429 0.1239 35825TIP3 OH264048 11.086 3.025 1.460 -0.5110 0.2388 0.1776 35825TIP3 H164049 11.023 2.977 1.406 -1.7852 1.5109 0.4740 35825TIP3 H264050 11.156 3.049 1.399 -1.4428 0.8040 -0.6989 35826TIP3 OH264051 2.436 0.159 2.089 -0.0323 0.7378 -0.4935 35826TIP3 H164052 2.519 0.205 2.106 -1.1769 2.6583 0.1732 35826TIP3 H264053 2.380 0.225 2.048 -1.9152 0.1038 0.9400 35827TIP3 OH264054 6.998 6.842 0.514 -0.6211 1.1552 -0.5400 35827TIP3 H164055 7.090 6.870 0.513 -0.1591 -0.0470 1.4719 35827TIP3 H264056 6.964 6.878 0.596 -1.8384 1.1753 -1.0354 35828TIP3 OH264057 0.460 5.523 12.563 0.2989 0.5498 0.1279 35828TIP3 H164058 0.432 5.496 12.476 -1.8063 0.9192 0.6424 35828TIP3 H264059 0.387 5.575 12.597 -0.0244 -1.5132 3.0075 35829TIP3 OH264060 3.380 11.106 0.670 -0.7514 -0.5240 0.3554 35829TIP3 H164061 3.456 11.083 0.616 0.1001 -0.4217 1.4742 35829TIP3 H264062 3.306 11.108 0.608 0.1398 -0.6581 -0.7460 35830TIP3 OH264063 4.461 10.199 5.431 0.0599 0.1255 0.1689 35830TIP3 H164064 4.470 10.294 5.424 0.6541 0.0150 -0.5937 35830TIP3 H264065 4.409 10.187 5.511 0.7656 1.0462 0.7877 35831TIP3 OH264066 9.483 7.076 10.377 0.0472 -0.2529 -0.1402 35831TIP3 H164067 9.452 7.033 10.456 0.5227 1.2262 0.8926 35831TIP3 H264068 9.566 7.117 10.402 -0.1281 0.8189 -1.1929 35832TIP3 OH264069 4.495 0.589 11.344 0.3532 0.4840 -0.0246 35832TIP3 H164070 4.430 0.646 11.303 -1.7502 -1.2098 0.7082 35832TIP3 H264071 4.528 0.535 11.272 2.0135 2.2262 -0.6353 35833TIP3 OH264072 6.618 11.361 2.127 0.2609 -0.2077 0.2892 35833TIP3 H164073 6.692 11.385 2.182 -0.7826 0.8577 1.2929 35833TIP3 H264074 6.575 11.290 2.174 -0.2437 0.2506 0.5436 35834TIP3 OH264075 1.789 10.500 1.870 -0.1961 -1.2649 0.1364 35834TIP3 H164076 1.840 10.442 1.812 0.7099 0.3662 -0.7824 35834TIP3 H264077 1.707 10.453 1.885 1.0132 -3.3835 0.5489 35835TIP3 OH264078 2.343 7.051 1.743 0.2248 -0.2430 -0.1035 35835TIP3 H164079 2.252 7.061 1.774 0.2370 2.2792 -0.6963 35835TIP3 H264080 2.394 7.045 1.824 -0.4745 -2.9731 0.2655 35836TIP3 OH264081 11.491 8.831 0.616 0.2956 -0.6189 -0.2250 35836TIP3 H164082 11.568 8.820 0.671 0.1200 1.6747 0.6189 35836TIP3 H264083 11.417 8.816 0.675 0.1010 -1.1775 -0.6086 35837TIP3 OH264084 2.669 7.508 10.209 -0.1136 -0.4793 0.3522 35837TIP3 H164085 2.716 7.521 10.126 1.5319 1.9480 1.5508 35837TIP3 H264086 2.606 7.439 10.190 -0.1125 0.2848 -3.0436 35838TIP3 OH264087 10.369 10.474 2.008 -0.5522 -0.2405 -0.4947 35838TIP3 H164088 10.351 10.398 2.063 0.3201 0.1435 0.3462 35838TIP3 H264089 10.284 10.518 2.001 -0.7594 -0.5062 0.2241 35839TIP3 OH264090 6.951 11.281 1.446 0.2542 0.0990 -0.3508 35839TIP3 H164091 6.907 11.256 1.527 1.2993 -1.6317 -0.2555 35839TIP3 H264092 7.044 11.284 1.469 0.6251 -0.9797 -1.5734 35840TIP3 OH264093 1.477 8.711 2.417 0.1021 0.2795 -0.2620 35840TIP3 H164094 1.390 8.703 2.456 0.4333 1.8676 0.9106 35840TIP3 H264095 1.487 8.805 2.399 2.3017 0.4766 1.4974 35841TIP3 OH264096 6.336 1.570 11.031 -0.4734 -0.5298 0.8459 35841TIP3 H164097 6.355 1.491 11.081 -3.2646 -1.8877 -0.0181 35841TIP3 H264098 6.307 1.633 11.097 -0.0404 -0.8586 1.3585 35842TIP3 OH264099 9.044 3.941 12.461 -0.0555 0.2794 -0.0319 35842TIP3 H164100 9.123 3.995 12.463 1.4340 -1.7574 1.7682 35842TIP3 H264101 9.075 3.855 12.432 -1.1321 -1.1296 2.6649 35843TIP3 OH264102 2.164 6.671 0.695 -0.1503 -0.0744 0.1350 35843TIP3 H164103 2.258 6.656 0.703 -0.3134 -0.7834 0.8424 35843TIP3 H264104 2.149 6.684 0.601 0.8327 1.3553 0.1391 35844TIP3 OH264105 2.592 6.005 0.985 -0.4768 -0.3479 -0.0449 35844TIP3 H164106 2.518 6.040 1.034 1.7580 -0.0826 3.4483 35844TIP3 H264107 2.653 6.078 0.978 0.1553 -0.9664 -1.5044 35845TIP3 OH264108 8.299 4.735 1.750 0.4011 0.0093 0.0560 35845TIP3 H164109 8.220 4.711 1.702 -1.8179 1.1709 2.8367 35845TIP3 H264110 8.323 4.821 1.716 0.0932 -0.0946 -0.4244 35846TIP3 OH264111 10.025 7.363 7.661 -0.3816 -0.9322 -0.0806 35846TIP3 H164112 10.047 7.271 7.644 0.8656 -0.5670 -0.5765 35846TIP3 H264113 9.980 7.391 7.582 2.2052 -0.2380 -1.4218 35847TIP3 OH264114 10.611 5.115 1.683 -0.2823 0.2484 0.4755 35847TIP3 H164115 10.551 5.059 1.633 0.5189 -1.1320 0.9909 35847TIP3 H264116 10.625 5.068 1.765 1.5248 0.4806 0.3437 35848TIP3 OH264117 8.268 8.960 2.163 -0.0636 -0.6923 -0.1162 35848TIP3 H164118 8.250 9.028 2.228 1.0421 -2.1729 1.8660 35848TIP3 H264119 8.356 8.979 2.132 -0.4764 -0.1623 -0.9896 35849TIP3 OH264120 10.965 2.735 9.136 -0.3402 -1.0182 -0.1159 35849TIP3 H164121 10.910 2.720 9.213 -1.4130 0.9568 -0.4312 35849TIP3 H264122 10.904 2.764 9.069 0.7645 -1.3990 -1.3169 35850TIP3 OH264123 5.566 2.974 3.096 -0.4098 0.0119 0.1753 35850TIP3 H164124 5.536 2.913 3.164 0.4035 -0.3926 0.1907 35850TIP3 H264125 5.506 2.960 3.023 0.3667 -1.5834 -0.2104 35851TIP3 OH264126 10.666 1.017 12.643 0.2999 -0.3897 0.6634 35851TIP3 H164127 10.600 1.046 12.580 -1.1313 -1.7030 1.5040 35851TIP3 H264128 10.728 1.090 12.647 -2.2879 1.9239 1.5535 35852TIP3 OH264129 5.866 7.479 12.264 0.6149 -0.4315 0.8294 35852TIP3 H164130 5.828 7.519 12.343 -0.4375 -0.3218 0.2821 35852TIP3 H264131 5.881 7.553 12.205 -1.3475 -0.8096 -0.1926 35853TIP3 OH264132 5.583 3.406 2.935 -0.4840 0.4206 -0.1935 35853TIP3 H164133 5.625 3.490 2.920 0.0683 0.1374 -0.2607 35853TIP3 H264134 5.647 3.341 2.904 -1.2082 0.0087 -0.8598 35854TIP3 OH264135 11.641 3.826 2.979 0.3393 0.5166 0.3859 35854TIP3 H164136 11.609 3.869 3.058 -2.5501 -0.4489 -0.1542 35854TIP3 H264137 11.636 3.732 3.000 -1.2499 0.2169 -1.1423 35855TIP3 OH264138 6.968 4.057 2.739 0.3669 -0.1097 0.0159 35855TIP3 H164139 7.036 4.105 2.786 -0.5981 0.5905 0.7580 35855TIP3 H264140 6.954 3.978 2.792 1.1484 -0.6545 -0.5750 35856TIP3 OH264141 5.344 7.170 10.261 -0.1572 0.3606 0.1073 35856TIP3 H164142 5.413 7.234 10.282 1.2505 -1.0923 0.1746 35856TIP3 H264143 5.327 7.127 10.345 -1.0648 0.5998 0.0509 35857TIP3 OH264144 5.295 6.229 12.563 -0.4191 -0.4113 -0.0236 35857TIP3 H164145 5.298 6.322 12.542 -2.3338 0.1707 1.8492 35857TIP3 H264146 5.265 6.187 12.483 -2.7943 1.0637 0.0021 35858TIP3 OH264147 7.898 10.316 4.636 0.2888 -0.3757 0.1384 35858TIP3 H164148 7.814 10.354 4.611 1.1060 0.1933 -1.9565 35858TIP3 H264149 7.911 10.344 4.727 -1.4026 0.1921 0.2377 35859TIP3 OH264150 11.802 0.389 3.485 -0.6964 0.4553 0.2361 35859TIP3 H164151 11.791 0.464 3.544 -0.2224 -0.1973 1.1745 35859TIP3 H264152 11.797 0.312 3.541 2.4453 -0.1291 -0.0571 35860TIP3 OH264153 5.634 10.543 10.540 1.0215 0.3310 0.5749 35860TIP3 H164154 5.580 10.583 10.471 -0.2955 -0.0426 1.3482 35860TIP3 H264155 5.716 10.520 10.496 -0.3159 -1.2505 -1.2931 35861TIP3 OH264156 0.021 9.076 2.067 0.6946 -0.6128 -0.2707 35861TIP3 H164157 0.071 8.994 2.067 1.8539 0.0529 0.7399 35861TIP3 H264158 -0.000 9.090 1.975 -1.5740 -3.1857 -0.2653 35862TIP3 OH264159 10.770 6.166 0.655 0.3995 0.1651 0.0569 35862TIP3 H164160 10.860 6.201 0.653 0.2226 0.5918 -1.2798 35862TIP3 H264161 10.721 6.223 0.596 -0.8206 0.0649 0.9261 35863TIP3 OH264162 11.733 2.458 11.874 0.0955 -0.5785 -0.1613 35863TIP3 H164163 11.708 2.386 11.816 0.6024 1.3110 -2.9248 35863TIP3 H264164 11.659 2.519 11.869 0.3174 -0.1883 0.9719 35864TIP3 OH264165 7.612 11.547 3.128 -0.7446 0.2185 -0.0565 35864TIP3 H164166 7.574 11.573 3.212 -0.4489 0.6438 -0.0508 35864TIP3 H264167 7.553 11.584 3.062 -0.8147 0.1405 -0.0361 35865TIP3 OH264168 10.518 11.554 10.611 -0.1418 -0.4570 -0.2622 35865TIP3 H164169 10.515 11.511 10.526 -0.2081 2.4057 -1.8365 35865TIP3 H264170 10.611 11.558 10.633 0.1330 1.1305 -1.5661 35866TIP3 OH264171 2.641 5.672 4.634 -0.0646 -0.1741 -0.0064 35866TIP3 H164172 2.561 5.706 4.594 -0.7416 -2.1277 -0.3798 35866TIP3 H264173 2.694 5.643 4.560 -0.1118 -1.1974 0.3485 35867TIP3 OH264174 3.661 6.000 9.391 0.1601 0.5694 -0.4402 35867TIP3 H164175 3.696 5.976 9.305 0.0222 -2.0412 0.1540 35867TIP3 H264176 3.737 6.001 9.448 -0.2292 -2.0657 0.2314 35868TIP3 OH264177 1.557 0.300 12.881 -0.4063 -0.2257 -0.1950 35868TIP3 H164178 1.591 0.211 12.867 1.4352 0.6175 -1.6215 35868TIP3 H264179 1.619 0.356 12.834 -1.6840 1.8009 0.4296 35869TIP3 OH264180 0.302 6.069 1.370 -0.0325 -0.1943 0.5117 35869TIP3 H164181 0.251 6.107 1.441 -1.6122 -0.3320 -0.4899 35869TIP3 H264182 0.354 6.000 1.412 -1.0303 -0.3673 1.5087 35870TIP3 OH264183 4.202 3.802 4.049 -0.1659 -0.1413 -0.6628 35870TIP3 H164184 4.111 3.781 4.069 -0.2758 1.8804 1.4419 35870TIP3 H264185 4.201 3.896 4.031 1.7385 0.4271 1.6414 35871TIP3 OH264186 1.782 5.995 11.304 -0.5201 -0.0688 -0.3594 35871TIP3 H164187 1.758 5.926 11.243 -1.7517 2.0193 -2.4216 35871TIP3 H264188 1.711 6.059 11.297 0.8440 1.7105 0.9637 35872TIP3 OH264189 6.593 10.362 12.062 0.0586 0.2595 0.2161 35872TIP3 H164190 6.647 10.439 12.046 -0.9557 0.9455 0.0075 35872TIP3 H264191 6.542 10.351 11.982 0.6761 -1.0473 -0.0260 35873TIP3 OH264192 10.207 4.202 11.236 -0.1212 -0.6726 0.0472 35873TIP3 H164193 10.128 4.167 11.195 -0.4604 -0.4494 0.5019 35873TIP3 H264194 10.205 4.295 11.217 -1.2011 -0.2390 2.0076 35874TIP3 OH264195 9.463 7.654 11.576 -0.4264 -0.3975 0.0212 35874TIP3 H164196 9.424 7.737 11.549 -0.1105 -0.6051 -1.1051 35874TIP3 H264197 9.485 7.610 11.495 0.3808 -1.1315 0.6149 35875TIP3 OH264198 4.199 2.436 2.161 -0.2399 0.5023 0.0548 35875TIP3 H164199 4.213 2.400 2.073 -0.0218 1.7592 -0.4627 35875TIP3 H264200 4.125 2.496 2.150 0.9951 2.1232 0.2633 35876TIP3 OH264201 10.215 8.923 10.995 -0.7355 -0.7876 0.0091 35876TIP3 H164202 10.281 8.930 10.926 -0.0562 0.6772 0.7690 35876TIP3 H264203 10.145 8.872 10.956 -0.1551 -0.3981 -1.5981 35877TIP3 OH264204 5.961 0.188 10.489 0.0795 0.1571 -0.2957 35877TIP3 H164205 6.012 0.188 10.570 0.2541 0.8730 -0.3998 35877TIP3 H264206 6.026 0.199 10.420 -0.2919 2.4335 -0.3579 35878TIP3 OH264207 9.537 3.337 12.021 -0.0928 0.6851 -0.4538 35878TIP3 H164208 9.488 3.294 11.951 2.0826 0.2199 -1.7747 35878TIP3 H264209 9.544 3.428 11.992 1.1802 0.4011 -1.1134 35879TIP3 OH264210 3.971 9.427 10.220 0.1541 -0.4402 -0.4728 35879TIP3 H164211 3.892 9.410 10.168 0.4551 0.1598 -1.1416 35879TIP3 H264212 4.030 9.473 10.160 0.9703 -0.7785 0.0536 35880TIP3 OH264213 8.585 6.449 3.884 0.4204 0.1803 -0.2728 35880TIP3 H164214 8.583 6.354 3.890 1.6310 0.1702 0.1421 35880TIP3 H264215 8.533 6.469 3.806 -0.8869 -0.7251 0.3322 35881TIP3 OH264216 7.750 0.154 3.206 0.6581 0.4017 0.2635 35881TIP3 H164217 7.786 0.075 3.167 -1.6191 0.3687 -2.0216 35881TIP3 H264218 7.674 0.124 3.256 -0.6044 1.1535 -1.1470 35882TIP3 OH264219 2.222 5.908 2.923 0.4496 0.3788 0.3109 35882TIP3 H164220 2.157 5.967 2.884 1.4647 0.4630 -1.3480 35882TIP3 H264221 2.171 5.851 2.980 -1.6187 -1.2846 -2.8514 35883TIP3 OH264222 6.557 2.609 2.953 -0.0768 -0.7567 -0.4263 35883TIP3 H164223 6.639 2.609 3.003 -0.0975 0.5179 -0.3471 35883TIP3 H264224 6.488 2.606 3.020 -0.1254 -2.8459 -0.5199 35884TIP3 OH264225 4.356 5.884 0.817 0.2761 -0.2124 -0.0948 35884TIP3 H164226 4.417 5.856 0.885 0.2552 -0.7632 -0.2950 35884TIP3 H264227 4.371 5.824 0.744 0.8579 0.8735 -0.8928 35885TIP3 OH264228 11.330 2.217 11.931 -0.1731 0.1139 -0.2888 35885TIP3 H164229 11.336 2.307 11.963 -0.5407 0.0210 0.0495 35885TIP3 H264230 11.348 2.224 11.837 -1.2007 0.6884 -0.4632 35886TIP3 OH264231 6.139 9.387 1.602 1.3250 0.1563 0.0682 35886TIP3 H164232 6.132 9.435 1.685 0.2747 -1.7158 1.1355 35886TIP3 H264233 6.185 9.306 1.626 -1.6669 -1.8274 -0.4548 35887TIP3 OH264234 3.966 3.429 10.893 0.2298 0.4942 0.0815 35887TIP3 H164235 4.057 3.400 10.885 -0.1105 -0.2830 -1.3926 35887TIP3 H264236 3.951 3.482 10.815 -0.9788 -0.5727 -0.4581 35888TIP3 OH264237 8.891 4.074 9.587 0.2064 0.2855 -0.0585 35888TIP3 H164238 8.960 4.012 9.565 -1.1831 -1.6412 0.6708 35888TIP3 H264239 8.927 4.125 9.659 0.3171 -1.9004 1.5422 35889TIP3 OH264240 8.665 11.199 1.260 0.0204 -0.1435 -0.1287 35889TIP3 H164241 8.694 11.252 1.335 -1.4443 -0.9314 1.0494 35889TIP3 H264242 8.689 11.251 1.183 -0.8733 2.0088 0.9571 35890TIP3 OH264243 2.023 0.928 10.932 -0.3891 0.2223 -0.0037 35890TIP3 H164244 2.103 0.910 10.980 1.5675 0.1790 -2.9906 35890TIP3 H264245 2.029 1.021 10.909 -1.3686 0.3017 0.0021 35891TIP3 OH264246 5.951 2.463 11.548 -0.2942 0.1315 -0.3252 35891TIP3 H164247 5.903 2.544 11.533 0.4420 1.0489 1.8623 35891TIP3 H264248 5.953 2.453 11.643 1.3336 -1.3996 -0.4611 35892TIP3 OH264249 11.212 5.717 2.833 0.7137 -0.1262 0.0960 35892TIP3 H164250 11.263 5.678 2.903 1.7374 -0.1539 -0.6540 35892TIP3 H264251 11.159 5.784 2.877 0.5246 -0.8730 1.0472 35893TIP3 OH264252 6.498 6.040 1.367 0.2106 0.4055 -0.0598 35893TIP3 H164253 6.565 6.047 1.299 0.1891 1.0510 -0.0207 35893TIP3 H264254 6.416 6.059 1.321 0.0721 -0.1877 -0.0663 35894TIP3 OH264255 9.449 2.897 10.660 0.7043 -0.1696 0.3448 35894TIP3 H164256 9.451 2.874 10.752 -1.8513 0.1744 0.5468 35894TIP3 H264257 9.389 2.971 10.655 -1.4979 -1.9478 -1.9060 35895TIP3 OH264258 1.053 0.905 1.540 -0.2741 -0.2347 0.0884 35895TIP3 H164259 1.040 0.926 1.632 1.6972 0.2424 0.3001 35895TIP3 H264260 0.965 0.887 1.507 -1.0755 0.0761 1.9266 35896TIP3 OH264261 10.006 10.075 0.046 -0.1513 0.4865 -0.2129 35896TIP3 H164262 10.099 10.055 0.047 -0.1223 0.5571 1.1963 35896TIP3 H264263 9.970 10.023 0.118 -1.1811 0.5248 -0.6865 35897TIP3 OH264264 11.119 0.027 3.255 -0.2012 -0.0963 -0.1132 35897TIP3 H164265 11.119 0.001 3.347 -0.4599 0.6913 0.1173 35897TIP3 H264266 11.141 0.120 3.256 -0.5132 -0.0030 -0.8278 35898TIP3 OH264267 1.869 11.655 9.329 -0.3397 0.4824 0.2967 35898TIP3 H164268 1.946 11.614 9.368 -0.1024 1.8979 1.3695 35898TIP3 H264269 1.900 11.741 9.299 -1.6753 1.4106 1.4995 35899TIP3 OH264270 8.088 7.298 1.177 -0.1765 -0.6650 0.4545 35899TIP3 H164271 8.124 7.243 1.247 -0.1143 -1.4123 -0.1550 35899TIP3 H264272 8.002 7.326 1.210 0.2924 -0.1364 1.2669 35900TIP3 OH264273 10.716 4.107 0.045 0.6773 0.0010 0.3647 35900TIP3 H164274 10.720 4.203 0.038 0.8155 -0.1070 -1.1953 35900TIP3 H264275 10.723 4.091 0.139 -0.6679 1.5707 0.7864 35901TIP3 OH264276 5.385 0.671 2.235 0.5147 0.0902 0.3732 35901TIP3 H164277 5.373 0.577 2.221 0.8384 0.1166 -0.1218 35901TIP3 H264278 5.302 0.710 2.210 0.3409 -0.0709 0.6858 35902TIP3 OH264279 0.897 1.510 0.803 0.0485 0.7677 -0.3544 35902TIP3 H164280 0.964 1.504 0.870 -1.0401 -2.4491 0.6408 35902TIP3 H264281 0.919 1.441 0.741 -2.1726 -0.2887 -0.0686 35903TIP3 OH264282 11.756 10.224 3.511 0.0411 -0.1581 -0.0649 35903TIP3 H164283 11.784 10.304 3.467 -0.8025 0.7962 1.0653 35903TIP3 H264284 11.745 10.249 3.602 0.0820 -1.6604 0.3853 35904TIP3 OH264285 0.703 8.844 13.133 0.0765 -0.1970 -1.0802 35904TIP3 H164286 0.710 8.932 13.096 -0.7909 -0.4961 -2.0197 35904TIP3 H264287 0.643 8.798 13.073 0.8345 -1.5468 -0.8335 35905TIP3 OH264288 8.997 11.604 11.691 0.0085 0.1674 0.2403 35905TIP3 H164289 8.920 11.635 11.644 -0.7160 -0.1958 1.1623 35905TIP3 H264290 8.972 11.518 11.725 0.0353 0.9181 2.3304 35906TIP3 OH264291 0.181 10.966 9.336 -0.5846 -0.1619 0.1374 35906TIP3 H164292 0.271 10.955 9.308 -0.4659 2.3212 -0.6488 35906TIP3 H264293 0.182 10.945 9.430 0.6821 -0.6208 0.0374 35907TIP3 OH264294 6.424 9.677 1.505 0.2267 -0.2152 0.0660 35907TIP3 H164295 6.447 9.741 1.572 -0.7032 -0.4182 0.5985 35907TIP3 H264296 6.338 9.704 1.474 0.1067 -0.8482 -0.1646 35908TIP3 OH264297 3.587 10.077 0.949 -0.4193 0.8499 0.2454 35908TIP3 H164298 3.616 10.162 0.982 -1.3795 1.2601 0.0871 35908TIP3 H264299 3.501 10.095 0.910 -1.0261 -0.3485 0.9801 35909TIP3 OH264300 8.702 7.591 0.373 0.1631 0.0484 0.6393 35909TIP3 H164301 8.671 7.505 0.346 -1.8539 1.0535 -0.4701 35909TIP3 H264302 8.727 7.579 0.465 -2.6926 -1.1650 1.3918 35910TIP3 OH264303 4.610 11.352 4.318 -0.1186 -0.1591 -0.3968 35910TIP3 H164304 4.702 11.378 4.319 -0.2379 0.3486 1.3308 35910TIP3 H264305 4.563 11.431 4.294 -0.1587 -0.1373 -0.2508 35911TIP3 OH264306 7.124 9.101 2.019 -0.2863 -0.4013 -0.1301 35911TIP3 H164307 7.078 9.184 2.005 0.5231 -0.1627 -1.6695 35911TIP3 H264308 7.113 9.083 2.112 -2.3629 0.2839 -0.1859 35912TIP3 OH264309 6.254 9.197 11.280 -0.3360 -0.0950 -0.6322 35912TIP3 H164310 6.308 9.149 11.343 0.8404 1.5679 -0.3095 35912TIP3 H264311 6.288 9.172 11.194 0.7842 0.7301 -0.4381 35913TIP3 OH264312 6.546 2.899 11.523 0.4544 0.7432 -0.2994 35913TIP3 H164313 6.483 2.971 11.518 0.9935 1.2162 -0.4474 35913TIP3 H264314 6.528 2.846 11.446 -0.9001 -0.0940 0.5635 35914TIP3 OH264315 3.949 7.749 12.496 -0.1887 -0.2277 -0.0876 35914TIP3 H164316 3.865 7.761 12.451 0.5646 1.0999 -1.2198 35914TIP3 H264317 3.941 7.664 12.539 -2.2281 -0.0003 0.1055 35915TIP3 OH264318 8.544 11.730 4.098 0.3786 -0.3061 0.5481 35915TIP3 H164319 8.530 11.642 4.063 0.5400 0.0277 -0.3992 35915TIP3 H264320 8.505 11.728 4.185 0.5263 -1.3609 0.6063 35916TIP3 OH264321 8.060 8.570 9.303 -0.2892 0.3446 -0.1879 35916TIP3 H164322 8.035 8.477 9.307 -1.9811 0.8038 2.5556 35916TIP3 H264323 8.008 8.605 9.230 -2.3692 -0.2300 0.9283 35917TIP3 OH264324 7.367 3.112 4.587 -0.0635 -0.2716 -0.2319 35917TIP3 H164325 7.282 3.072 4.566 -0.0554 -1.4205 1.7539 35917TIP3 H264326 7.402 3.059 4.658 1.7303 1.0028 -0.1018 35918TIP3 OH264327 10.244 8.334 10.646 0.1249 -0.9004 0.3687 35918TIP3 H164328 10.155 8.305 10.666 -0.3370 -1.0707 -1.6691 35918TIP3 H264329 10.251 8.420 10.688 -1.8289 0.1127 -1.2049 35919TIP3 OH264330 6.503 4.995 4.548 -0.0123 0.3702 -0.5329 35919TIP3 H164331 6.473 4.973 4.636 0.0799 1.0460 -0.3292 35919TIP3 H264332 6.595 5.019 4.559 -0.6228 2.8868 -0.3846 35920TIP3 OH264333 5.289 1.424 9.158 -0.5209 0.2495 0.1280 35920TIP3 H164334 5.210 1.405 9.108 -0.2305 1.8181 -0.9904 35920TIP3 H264335 5.272 1.509 9.198 0.7161 0.7454 -0.3734 35921TIP3 OH264336 7.643 11.710 3.788 -0.2682 -0.1052 0.1104 35921TIP3 H164337 7.549 11.729 3.781 -0.3162 -0.7137 -1.3740 35921TIP3 H264338 7.673 11.764 3.861 -2.0936 -1.1586 1.7348 35922TIP3 OH264339 7.571 1.569 0.101 -0.5190 -0.1430 -0.0456 35922TIP3 H164340 7.655 1.614 0.102 -0.9407 0.7823 -1.9091 35922TIP3 H264341 7.518 1.615 0.166 -0.5147 1.2018 -0.9675 35923TIP3 OH264342 2.145 0.765 9.831 -0.2663 0.1025 -0.3122 35923TIP3 H164343 2.179 0.685 9.792 2.9060 1.0909 0.1759 35923TIP3 H264344 2.060 0.740 9.867 -0.2616 -2.5090 -1.8679 35924TIP3 OH264345 2.017 3.254 2.747 0.6101 -1.2633 0.8080 35924TIP3 H164346 2.041 3.162 2.737 -0.8243 -1.5921 0.1151 35924TIP3 H264347 1.982 3.278 2.661 1.3887 0.0802 0.8366 35925TIP3 OH264348 9.416 6.193 7.747 -0.1090 -0.3477 0.8198 35925TIP3 H164349 9.497 6.152 7.776 -0.5477 -0.7134 1.5599 35925TIP3 H264350 9.377 6.129 7.688 -0.6036 -0.8554 1.6723 35926TIP3 OH264351 4.836 6.030 0.598 -0.3334 0.3820 -0.4674 35926TIP3 H164352 4.795 6.029 0.684 0.8498 -0.1568 0.0981 35926TIP3 H264353 4.922 6.069 0.612 0.6317 -1.4356 -1.0362 35927TIP3 OH264354 4.400 3.890 10.892 -0.3454 -0.9781 -0.0980 35927TIP3 H164355 4.458 3.938 10.833 -0.4735 -1.4922 -0.6553 35927TIP3 H264356 4.333 3.953 10.917 0.8234 -0.1711 1.1049 35928TIP3 OH264357 2.759 0.213 0.001 -0.7613 -0.2250 0.2335 35928TIP3 H164358 2.684 0.232 0.057 -0.7214 0.2043 0.1440 35928TIP3 H264359 2.830 0.268 0.035 -0.1883 -1.3556 0.9443 35929TIP3 OH264360 5.133 0.714 4.297 -0.1268 0.6862 -0.2201 35929TIP3 H164361 5.047 0.675 4.284 -0.4816 1.2925 0.2607 35929TIP3 H264362 5.172 0.717 4.210 -0.1457 -0.5795 -0.2970 35930TIP3 OH264363 6.421 7.895 3.262 -0.7692 -0.1155 -0.1753 35930TIP3 H164364 6.514 7.877 3.245 -0.3880 0.7691 0.8985 35930TIP3 H264365 6.391 7.938 3.181 -0.4378 -1.0533 -0.8105 35931TIP3 OH264366 8.330 5.750 2.082 -0.2654 0.1491 0.6290 35931TIP3 H164367 8.278 5.689 2.135 0.8892 -0.5368 0.9902 35931TIP3 H264368 8.388 5.792 2.145 -0.6999 1.2820 0.3032 35932TIP3 OH264369 5.873 2.230 11.303 0.4595 -0.7826 -0.4656 35932TIP3 H164370 5.854 2.256 11.393 -2.2796 0.1705 -1.2031 35932TIP3 H264371 5.968 2.224 11.299 0.7360 0.4595 2.1187 35933TIP3 OH264372 3.940 3.280 3.910 -0.1403 0.4250 -0.6134 35933TIP3 H164373 3.932 3.227 3.831 -2.3719 -0.5311 0.1768 35933TIP3 H264374 3.860 3.332 3.913 0.4490 1.3224 0.4347 35934TIP3 OH264375 10.367 3.563 3.571 0.3500 -0.3374 -0.0599 35934TIP3 H164376 10.454 3.603 3.575 0.7298 -1.2103 1.1099 35934TIP3 H264377 10.379 3.488 3.512 0.0660 0.2512 -0.8837 35935TIP3 OH264378 1.195 11.147 11.858 -0.0890 0.2464 -0.3522 35935TIP3 H164379 1.244 11.075 11.821 0.4934 -0.1172 1.0592 35935TIP3 H264380 1.180 11.122 11.950 1.0394 2.3549 0.4781 35936TIP3 OH264381 3.085 2.958 12.048 -0.0721 -0.3901 0.2571 35936TIP3 H164382 3.048 3.008 11.976 0.3616 -1.0867 -0.4686 35936TIP3 H264383 3.071 2.866 12.024 -2.5436 -0.6990 2.4260 35937TIP3 OH264384 0.639 9.074 8.618 -0.5093 0.1167 0.4175 35937TIP3 H164385 0.552 9.101 8.589 -0.8526 -0.4430 0.9104 35937TIP3 H264386 0.684 9.047 8.538 0.0750 2.6845 -0.2158 35938TIP3 OH264387 0.395 7.785 0.574 0.0903 -0.4481 -0.0224 35938TIP3 H164388 0.446 7.712 0.537 -0.9116 -1.7385 1.0420 35938TIP3 H264389 0.451 7.820 0.644 -0.0666 -1.2750 0.5381 35939TIP3 OH264390 3.490 8.809 0.415 0.3470 0.5827 -0.2570 35939TIP3 H164391 3.578 8.809 0.379 0.2661 -2.5416 -0.7426 35939TIP3 H264392 3.502 8.804 0.510 0.6865 0.7994 -0.2889 35940TIP3 OH264393 1.383 9.677 12.020 -0.0843 -0.0941 -0.8055 35940TIP3 H164394 1.412 9.751 12.073 0.7151 -0.5962 -0.5416 35940TIP3 H264395 1.293 9.701 11.994 0.5358 1.4759 -1.6370 35941TIP3 OH264396 8.747 7.839 2.367 -0.0514 -0.7884 0.2842 35941TIP3 H164397 8.678 7.823 2.302 1.2618 -0.5781 -1.2361 35941TIP3 H264398 8.783 7.752 2.385 -0.2539 -0.8171 0.5602 35942TIP3 OH264399 9.276 6.908 12.077 0.3329 -0.1780 -0.0812 35942TIP3 H164400 9.309 6.988 12.035 0.2813 -0.1722 -0.1102 35942TIP3 H264401 9.354 6.852 12.085 0.6520 0.4028 1.1693 35943TIP3 OH264402 4.871 1.020 1.027 -0.0400 -0.3320 -0.8424 35943TIP3 H164403 4.794 1.073 1.047 0.7216 1.2013 -1.7963 35943TIP3 H264404 4.845 0.931 1.051 -1.2814 0.4695 1.0262 35944TIP3 OH264405 10.186 6.032 12.209 0.1939 0.9586 -0.2590 35944TIP3 H164406 10.188 6.081 12.291 1.6398 1.3678 -0.5268 35944TIP3 H264407 10.100 5.988 12.210 -0.3335 1.9643 0.8616 35945TIP3 OH264408 6.622 0.574 0.940 0.1333 0.0664 -0.1321 35945TIP3 H164409 6.548 0.635 0.946 -0.3641 -0.6334 1.1990 35945TIP3 H264410 6.677 0.596 1.015 2.0624 1.5010 -1.8466 35946TIP3 OH264411 6.298 0.348 8.550 -0.3408 0.2731 0.3309 35946TIP3 H164412 6.328 0.432 8.515 -2.6705 1.0054 -0.1433 35946TIP3 H264413 6.206 0.364 8.573 -1.0264 -2.2935 -0.3029 35947TIP3 OH264414 3.221 10.077 11.973 1.0607 -0.5116 -0.3113 35947TIP3 H164415 3.163 10.050 12.045 0.9170 -1.3747 -0.7359 35947TIP3 H264416 3.288 10.008 11.970 1.0229 -0.5155 -1.0510 35948TIP3 OH264417 9.801 3.054 2.517 0.0133 0.1504 -0.2011 35948TIP3 H164418 9.777 2.966 2.546 -0.9794 0.5914 0.3602 35948TIP3 H264419 9.883 3.073 2.562 -0.6369 0.1541 1.0080 35949TIP3 OH264420 6.113 8.192 13.120 0.0710 -0.5085 0.2410 35949TIP3 H164421 6.184 8.252 13.144 -0.3489 0.5407 -1.0091 35949TIP3 H264422 6.099 8.139 13.198 0.4593 1.0311 1.4031 35950TIP3 OH264423 10.403 1.601 2.055 0.3578 0.0338 -0.4432 35950TIP3 H164424 10.397 1.527 1.994 -0.7010 -0.5314 0.3107 35950TIP3 H264425 10.386 1.678 2.001 -1.9338 -0.5690 -0.6768 35951TIP3 OH264426 8.449 11.157 2.892 -0.2825 0.0590 -0.1486 35951TIP3 H164427 8.381 11.194 2.950 0.1533 -0.6565 0.8430 35951TIP3 H264428 8.502 11.233 2.867 -1.1401 0.5513 -0.5313 35952TIP3 OH264429 7.230 2.621 9.189 -0.0311 0.3153 -0.1060 35952TIP3 H164430 7.148 2.599 9.234 0.8873 -1.1896 0.9404 35952TIP3 H264431 7.258 2.703 9.228 -0.8077 0.6168 -0.1618 35953TIP3 OH264432 0.949 7.535 2.424 0.7818 -0.3568 0.1978 35953TIP3 H164433 0.873 7.480 2.403 0.1579 1.3520 -2.5949 35953TIP3 H264434 1.013 7.513 2.356 1.1618 1.0898 0.0585 35954TIP3 OH264435 6.482 5.451 12.188 -0.1236 0.3134 -0.2603 35954TIP3 H164436 6.469 5.545 12.201 -1.0873 0.1921 -0.2641 35954TIP3 H264437 6.413 5.426 12.126 2.0445 0.1798 -2.7798 35955TIP3 OH264438 2.913 3.328 12.061 -0.1335 -0.2343 0.6786 35955TIP3 H164439 2.992 3.291 12.021 -0.5903 0.9621 -1.5146 35955TIP3 H264440 2.878 3.257 12.115 1.0387 -1.6771 -0.3741 35956TIP3 OH264441 3.583 2.575 0.173 0.5970 -0.0801 -0.2270 35956TIP3 H164442 3.525 2.630 0.225 -1.5960 -0.9312 -1.6333 35956TIP3 H264443 3.601 2.500 0.229 -0.3261 -0.1695 -0.0286 35957TIP3 OH264444 5.069 0.290 4.298 -0.2763 -0.2029 -0.1832 35957TIP3 H164445 5.044 0.360 4.358 -0.2126 -0.6522 0.3818 35957TIP3 H264446 5.043 0.210 4.344 -1.3646 -0.5123 -1.2917 35958TIP3 OH264447 9.072 5.207 10.103 -0.5173 -0.3321 -0.5147 35958TIP3 H164448 9.106 5.265 10.171 -0.3845 0.3416 -1.1441 35958TIP3 H264449 9.149 5.183 10.050 -1.0756 2.1125 -2.6343 35959TIP3 OH264450 1.490 0.715 1.195 -0.3832 -0.7024 0.0557 35959TIP3 H164451 1.569 0.701 1.247 -1.4154 -2.2719 1.3125 35959TIP3 H264452 1.418 0.697 1.256 -1.7112 -0.1872 -1.2850 35960TIP3 OH264453 5.168 8.478 3.326 0.4067 -0.5773 0.0599 35960TIP3 H164454 5.152 8.391 3.291 0.2210 -1.0778 1.3239 35960TIP3 H264455 5.081 8.512 3.349 0.6098 -0.9434 1.5220 35961TIP3 OH264456 2.203 8.907 8.533 -0.0656 0.1961 0.0299 35961TIP3 H164457 2.273 8.843 8.547 -0.6714 -0.4723 0.0468 35961TIP3 H264458 2.129 8.875 8.584 -0.0974 1.4098 0.7954 35962TIP3 OH264459 8.750 8.197 1.201 0.3288 -0.1737 0.5686 35962TIP3 H164460 8.665 8.226 1.168 -0.0866 -1.1431 0.7737 35962TIP3 H264461 8.735 8.180 1.294 1.2188 1.4599 1.0584 35963TIP3 OH264462 4.740 3.561 9.327 -0.0674 -0.0754 -0.5241 35963TIP3 H164463 4.719 3.613 9.405 -1.0538 0.0518 -0.8623 35963TIP3 H264464 4.733 3.622 9.254 -0.7702 -0.5656 -0.8762 35964TIP3 OH264465 4.140 4.148 0.922 0.4954 -0.3424 -0.2299 35964TIP3 H164466 4.149 4.167 0.828 0.0569 1.4299 0.0363 35964TIP3 H264467 4.071 4.082 0.927 -0.8230 0.9083 -1.0881 35965TIP3 OH264468 0.314 6.731 1.913 -0.4976 0.1602 -0.6617 35965TIP3 H164469 0.255 6.738 1.988 0.5421 2.4204 0.0225 35965TIP3 H264470 0.264 6.768 1.840 -0.2203 1.4636 -0.2235 35966TIP3 OH264471 5.147 3.897 12.864 -0.1580 0.1020 0.3821 35966TIP3 H164472 5.236 3.931 12.874 -0.1231 0.3347 -0.5495 35966TIP3 H264473 5.102 3.965 12.814 -0.7312 -0.2109 0.4765 35967TIP3 OH264474 7.625 2.932 3.557 0.3729 -0.5477 -0.3762 35967TIP3 H164475 7.558 2.994 3.588 2.4192 0.6628 1.9776 35967TIP3 H264476 7.640 2.875 3.632 1.6117 -1.1038 -1.0268 35968TIP3 OH264477 6.131 7.817 12.169 0.1079 0.0043 -0.7068 35968TIP3 H164478 6.078 7.772 12.103 1.2061 -1.0891 -0.8702 35968TIP3 H264479 6.143 7.754 12.239 0.4820 0.5261 -0.2869 35969TIP3 OH264480 6.541 10.961 11.706 -0.1650 0.4456 0.1201 35969TIP3 H164481 6.624 11.004 11.689 -0.0588 0.8730 1.5827 35969TIP3 H264482 6.532 10.896 11.636 1.3941 0.3818 -0.0463 35970TIP3 OH264483 2.697 9.942 1.813 -0.1432 -0.3756 0.1814 35970TIP3 H164484 2.754 9.913 1.885 1.6744 -1.5089 -1.5845 35970TIP3 H264485 2.711 9.877 1.744 1.2513 2.6394 -2.6617 35971TIP3 OH264486 8.961 1.019 0.401 -0.5017 -0.0019 0.3059 35971TIP3 H164487 8.922 1.040 0.316 3.2374 2.3502 -1.0894 35971TIP3 H264488 8.997 0.932 0.389 -0.3988 0.1257 -0.3914 35972TIP3 OH264489 9.053 0.440 8.495 0.6651 0.6823 -0.2413 35972TIP3 H164490 8.963 0.470 8.505 -0.7481 -2.7736 -1.1857 35972TIP3 H264491 9.060 0.363 8.552 2.0946 -0.7958 -2.2488 35973TIP3 OH264492 10.536 9.818 0.376 0.4690 -0.0764 -0.0920 35973TIP3 H164493 10.608 9.869 0.341 1.3185 -0.2842 1.2836 35973TIP3 H264494 10.538 9.834 0.470 -0.8907 -0.5800 0.0479 35974TIP3 OH264495 1.766 4.784 0.525 0.2652 -0.3378 0.4392 35974TIP3 H164496 1.717 4.781 0.442 2.2640 0.8212 -0.8801 35974TIP3 H264497 1.759 4.696 0.561 0.1956 -1.1706 -1.5030 35975TIP3 OH264498 6.836 9.695 10.242 0.2032 -0.4275 -0.4077 35975TIP3 H164499 6.771 9.682 10.311 1.0760 1.0375 0.7615 35975TIP3 H264500 6.811 9.777 10.200 0.0495 -0.9834 -1.4268 35976TIP3 OH264501 5.755 10.571 4.902 0.3162 0.2395 -0.0000 35976TIP3 H164502 5.821 10.619 4.951 0.8102 -1.4742 1.0823 35976TIP3 H264503 5.672 10.599 4.940 0.6078 0.1054 0.7451 35977TIP3 OH264504 6.633 11.318 1.859 -0.2309 -0.0050 0.1370 35977TIP3 H164505 6.559 11.259 1.845 -0.2739 0.4179 -1.6608 35977TIP3 H264506 6.624 11.346 1.950 -1.7895 -0.6344 0.2094 35978TIP3 OH264507 0.732 9.686 4.292 -0.2325 0.1693 -0.6826 35978TIP3 H164508 0.824 9.697 4.267 -0.1680 0.8257 -0.1840 35978TIP3 H264509 0.735 9.634 4.372 -0.2649 0.5086 -0.4561 35979TIP3 OH264510 5.434 1.844 1.248 0.2480 -0.4932 -0.7032 35979TIP3 H164511 5.446 1.927 1.201 1.1271 -0.0881 0.1986 35979TIP3 H264512 5.474 1.859 1.334 -1.2441 -1.2369 0.1690 35980TIP3 OH264513 6.126 0.990 0.254 0.5641 -0.9164 0.0879 35980TIP3 H164514 6.148 0.992 0.347 0.5058 -0.5846 0.0935 35980TIP3 H264515 6.203 0.951 0.212 -0.1469 -2.8625 0.4815 35981TIP3 OH264516 8.294 11.711 1.752 0.5214 0.3023 0.2690 35981TIP3 H164517 8.204 11.744 1.753 0.9317 1.4757 0.3254 35981TIP3 H264518 8.348 11.790 1.748 1.5975 -0.3247 1.7681 35982TIP3 OH264519 9.264 7.204 12.939 -0.1166 0.0819 -0.4710 35982TIP3 H164520 9.296 7.294 12.932 1.1893 -0.1957 1.2758 35982TIP3 H264521 9.336 7.156 12.980 -1.3739 -1.4299 0.0533 35983TIP3 OH264522 10.279 10.679 13.017 0.1767 0.4853 -0.3196 35983TIP3 H164523 10.344 10.705 13.083 1.1593 -2.4624 0.0366 35983TIP3 H264524 10.324 10.693 12.933 0.9948 -0.6748 -0.1062 35984TIP3 OH264525 3.459 2.222 2.316 -0.6000 -0.2311 -0.2271 35984TIP3 H164526 3.554 2.215 2.307 -0.6413 1.3546 -2.6394 35984TIP3 H264527 3.443 2.204 2.409 1.8986 -1.7307 0.0083 35985TIP3 OH264528 5.170 11.132 3.943 0.4732 -0.1039 -0.4628 35985TIP3 H164529 5.180 11.173 3.857 0.8415 -0.1042 -0.4218 35985TIP3 H264530 5.248 11.078 3.953 -0.5275 -1.7281 -0.9976 35986TIP3 OH264531 6.540 5.567 9.285 0.3397 -0.0476 0.2065 35986TIP3 H164532 6.468 5.573 9.222 0.4556 -0.3249 0.0437 35986TIP3 H264533 6.601 5.505 9.245 0.6801 0.2056 0.3343 35987TIP3 OH264534 0.363 0.645 0.453 0.5647 0.1411 -0.1269 35987TIP3 H164535 0.326 0.612 0.372 0.4231 0.6538 -0.2751 35987TIP3 H264536 0.288 0.679 0.502 0.7935 0.9109 -0.2990 35988TIP3 OH264537 7.295 7.282 8.826 -0.0966 0.4829 -0.4838 35988TIP3 H164538 7.371 7.339 8.817 0.4120 0.2487 1.7926 35988TIP3 H264539 7.253 7.309 8.907 -1.8790 -0.0909 -1.1552 35989TIP3 OH264540 3.325 7.258 1.947 0.2975 -0.4005 0.0579 35989TIP3 H164541 3.378 7.215 1.880 -1.7426 -0.1651 -1.7937 35989TIP3 H264542 3.319 7.349 1.919 0.3851 -0.0209 1.2183 35990TIP3 OH264543 3.223 1.232 4.079 -0.5342 0.1708 0.2427 35990TIP3 H164544 3.216 1.171 4.006 -2.1954 -0.4897 0.8984 35990TIP3 H264545 3.306 1.208 4.122 -0.6937 -1.0086 -0.0618 35991TIP3 OH264546 1.458 2.425 4.131 0.3982 0.3088 -0.0184 35991TIP3 H164547 1.378 2.372 4.139 -0.1241 1.0175 -0.3835 35991TIP3 H264548 1.429 2.514 4.150 1.4689 0.3470 1.6006 35992TIP3 OH264549 2.062 5.750 9.525 0.4917 0.3487 -0.3952 35992TIP3 H164550 2.139 5.799 9.498 0.4227 0.5668 -0.2001 35992TIP3 H264551 1.999 5.761 9.453 0.6659 0.1071 -0.5885 35993TIP3 OH264552 8.197 6.743 11.373 -0.3616 0.3455 0.8064 35993TIP3 H164553 8.214 6.707 11.460 -0.9571 2.1384 1.7193 35993TIP3 H264554 8.172 6.667 11.321 -0.4507 -0.7204 2.3174 35994TIP3 OH264555 7.007 6.158 3.058 0.0637 -0.1527 0.1940 35994TIP3 H164556 6.963 6.161 3.143 0.6058 -1.0556 0.5138 35994TIP3 H264557 7.059 6.078 3.060 1.8679 0.9452 -0.1076 35995TIP3 OH264558 11.548 0.527 1.859 0.1485 0.0222 -0.0834 35995TIP3 H164559 11.482 0.465 1.887 0.8369 -0.7063 -0.0502 35995TIP3 H264560 11.523 0.550 1.769 -0.4424 0.1657 0.1165 35996TIP3 OH264561 11.067 3.433 1.209 -0.2947 0.6545 0.2484 35996TIP3 H164562 11.131 3.397 1.147 -0.6014 -0.8550 0.7497 35996TIP3 H264563 11.106 3.515 1.239 1.5530 -0.3204 0.7011 35997TIP3 OH264564 5.634 7.548 0.326 -0.6826 0.2347 0.4457 35997TIP3 H164565 5.664 7.485 0.392 -0.3158 -0.0648 0.0007 35997TIP3 H264566 5.714 7.588 0.292 -0.9484 1.5872 1.3287 35998TIP3 OH264567 1.999 8.886 4.163 0.1617 0.2097 0.1452 35998TIP3 H164568 2.012 8.932 4.080 -1.1376 -0.2690 -0.3444 35998TIP3 H264569 2.078 8.906 4.214 0.3062 1.7290 -0.6203 35999TIP3 OH264570 8.173 0.373 11.518 -0.3200 -0.2915 -0.7827 35999TIP3 H164571 8.118 0.385 11.441 -3.7680 0.5041 1.5389 35999TIP3 H264572 8.130 0.304 11.568 0.7989 0.3402 1.1938 36000TIP3 OH264573 8.864 5.100 12.328 0.1727 0.9345 -0.6064 36000TIP3 H164574 8.802 5.051 12.382 0.6302 -0.3906 -1.2305 36000TIP3 H264575 8.823 5.104 12.242 1.0121 -0.1687 -1.0901 36001TIP3 OH264576 10.593 0.158 1.690 -0.1082 0.5254 0.5049 36001TIP3 H164577 10.634 0.099 1.753 0.9034 0.1144 -0.5125 36001TIP3 H264578 10.517 0.109 1.658 0.0388 0.2576 0.5587 36002TIP3 OH264579 9.398 4.212 0.031 -0.2570 0.0781 -0.1942 36002TIP3 H164580 9.395 4.133 -0.023 0.9427 1.0930 -1.8340 36002TIP3 H264581 9.417 4.180 0.119 0.2121 -1.4557 -0.8248 36003TIP3 OH264582 3.617 0.974 9.891 -0.0680 0.2233 -0.2271 36003TIP3 H164583 3.620 1.034 9.966 -1.4184 -1.8252 1.5923 36003TIP3 H264584 3.696 0.995 9.841 1.4384 1.0758 2.2957 36004TIP3 OH264585 9.680 2.276 8.256 0.1136 0.0378 0.4581 36004TIP3 H164586 9.642 2.220 8.188 2.1377 0.2320 -0.9253 36004TIP3 H264587 9.606 2.298 8.313 -1.4982 -0.8549 -1.1718 36005TIP3 OH264588 10.244 9.680 12.630 -0.0626 -0.0890 0.3680 36005TIP3 H164589 10.291 9.702 12.710 -0.6466 -0.2957 0.7753 36005TIP3 H264590 10.311 9.649 12.569 0.5996 1.4583 0.2634 36006TIP3 OH264591 9.594 10.817 10.986 0.3586 0.1984 0.0370 36006TIP3 H164592 9.529 10.878 11.019 -0.5443 -0.7685 0.0833 36006TIP3 H264593 9.636 10.863 10.913 -1.2240 0.3894 -0.7973 36007TIP3 OH264594 6.431 3.148 11.609 -0.1439 -0.1502 -0.3706 36007TIP3 H164595 6.397 3.236 11.595 -1.0501 -0.3981 0.1562 36007TIP3 H264596 6.515 3.161 11.653 -0.0607 0.4589 -0.7044 36008TIP3 OH264597 5.676 11.731 1.815 -0.1893 0.6011 0.3409 36008TIP3 H164598 5.742 11.796 1.789 -0.6408 0.1466 -2.2017 36008TIP3 H264599 5.606 11.783 1.854 -0.4567 1.7093 -1.4779 36009TIP3 OH264600 9.278 7.666 12.077 0.5064 0.4044 -0.1162 36009TIP3 H164601 9.321 7.649 12.161 1.5060 -0.9412 -0.8569 36009TIP3 H264602 9.218 7.593 12.066 1.3023 -0.1106 -1.1369 36010TIP3 OH264603 1.499 5.903 0.042 0.2538 -0.1720 -0.1628 36010TIP3 H164604 1.540 5.835 -0.012 0.7434 1.3154 -1.7646 36010TIP3 H264605 1.570 5.936 0.097 -0.1937 -1.5301 1.3074 36011TIP3 OH264606 10.125 6.369 8.278 -0.1334 -0.3210 0.0242 36011TIP3 H164607 10.124 6.320 8.361 3.7603 0.7248 0.9282 36011TIP3 H264608 10.154 6.304 8.214 0.8398 -0.2339 0.3552 36012TIP3 OH264609 9.198 4.168 0.248 -0.2098 0.0997 -0.0708 36012TIP3 H164610 9.224 4.214 0.328 -0.0004 0.4211 -0.3246 36012TIP3 H264611 9.263 4.098 0.239 1.5072 1.7720 -1.4944 36013TIP3 OH264612 3.255 2.226 8.195 -0.0161 -0.5902 -0.2175 36013TIP3 H164613 3.320 2.267 8.138 -0.7749 0.9380 -0.0125 36013TIP3 H264614 3.192 2.187 8.134 -0.4027 0.3549 -0.4266 36014TIP3 OH264615 0.201 4.279 11.023 -0.3439 -0.0099 -0.0233 36014TIP3 H164616 0.109 4.298 11.040 -1.2042 -2.7234 -1.0040 36014TIP3 H264617 0.223 4.208 11.084 1.8992 2.1143 1.8543 36015TIP3 OH264618 8.930 9.311 11.776 -0.0009 -0.2484 0.7954 36015TIP3 H164619 8.900 9.371 11.845 2.0486 1.4632 0.2963 36015TIP3 H264620 8.866 9.320 11.706 -1.3830 -1.0147 1.8941 36016TIP3 OH264621 4.450 11.449 9.052 0.3583 -0.4623 -0.0319 36016TIP3 H164622 4.378 11.399 9.091 1.3144 -0.2290 2.1631 36016TIP3 H264623 4.517 11.383 9.033 0.2533 -0.4533 -0.4446 36017TIP3 OH264624 2.593 2.781 9.214 -0.5296 -0.1654 0.2046 36017TIP3 H164625 2.610 2.865 9.172 0.4083 -0.2638 0.3676 36017TIP3 H264626 2.498 2.779 9.226 -1.2258 -1.0088 -3.8314 36018TIP3 OH264627 2.671 8.157 1.938 0.2382 0.0337 -0.3231 36018TIP3 H164628 2.704 8.078 1.895 0.1832 0.8383 -1.9318 36018TIP3 H264629 2.602 8.126 1.997 -0.2976 -1.0542 -1.4755 36019TIP3 OH264630 9.064 11.120 10.780 -0.4792 -0.0038 0.4403 36019TIP3 H164631 9.127 11.145 10.712 1.7622 -1.6030 1.7673 36019TIP3 H264632 9.036 11.203 10.819 -1.4402 0.9100 -2.0355 36020TIP3 OH264633 5.491 3.511 12.306 -0.1537 -0.2557 0.4007 36020TIP3 H164634 5.507 3.438 12.365 -0.1115 -0.3626 0.2560 36020TIP3 H264635 5.468 3.584 12.364 -2.5864 -0.9905 0.4283 36021TIP3 OH264636 8.825 4.445 11.248 0.4946 0.1614 0.4032 36021TIP3 H164637 8.805 4.484 11.333 -1.3265 0.4233 -0.1023 36021TIP3 H264638 8.831 4.351 11.265 -0.1196 0.1887 0.7827 36022TIP3 OH264639 1.964 7.143 9.628 -0.0186 -0.1083 -0.3855 36022TIP3 H164640 1.913 7.124 9.706 -0.2809 1.5646 -0.1230 36022TIP3 H264641 2.039 7.194 9.660 -0.9328 1.9505 -1.3563 36023TIP3 OH264642 4.972 10.788 3.974 -0.1461 0.1506 -0.7101 36023TIP3 H164643 4.905 10.730 3.937 -0.1339 -0.4836 0.2250 36023TIP3 H264644 4.953 10.874 3.935 0.4743 -0.6425 -2.9276 36024TIP3 OH264645 4.761 4.660 11.506 0.6260 0.3522 -0.0249 36024TIP3 H164646 4.740 4.654 11.413 1.2098 1.2653 -0.2299 36024TIP3 H264647 4.677 4.670 11.550 0.3480 -0.0915 -0.4464 36025TIP3 OH264648 3.673 5.284 2.900 -0.0692 0.1360 -0.0617 36025TIP3 H164649 3.726 5.355 2.863 0.0835 0.0932 0.0751 36025TIP3 H264650 3.734 5.213 2.916 -0.0745 0.2554 0.5427 36026TIP3 OH264651 10.238 5.339 2.143 -0.7106 -0.6195 0.4726 36026TIP3 H164652 10.321 5.324 2.098 -0.7220 -0.5530 0.4288 36026TIP3 H264653 10.251 5.301 2.230 -1.0169 -1.6000 0.0997 36027TIP3 OH264654 7.568 0.409 0.233 -0.3243 0.4177 -0.2570 36027TIP3 H164655 7.613 0.494 0.236 1.2837 -0.4165 0.2581 36027TIP3 H264656 7.540 0.393 0.323 0.3818 -0.1141 -0.1305 36028TIP3 OH264657 4.682 7.806 8.258 0.1306 0.7292 -0.0888 36028TIP3 H164658 4.763 7.815 8.308 0.2747 1.4203 -0.4385 36028TIP3 H264659 4.673 7.712 8.243 1.0647 0.6802 -0.3651 36029TIP3 OH264660 0.522 0.032 3.586 0.6630 -0.5429 0.1438 36029TIP3 H164661 0.589 0.096 3.565 0.1813 -0.9044 -2.9737 36029TIP3 H264662 0.557 -0.052 3.556 0.3854 -1.4249 2.1258 36030TIP3 OH264663 9.307 0.008 1.682 -0.2592 -0.0809 0.1979 36030TIP3 H164664 9.341 -0.003 1.771 1.3812 0.0558 -0.3828 36030TIP3 H264665 9.276 0.098 1.680 3.4166 1.3519 -0.4700 36031TIP3 OH264666 6.306 10.626 4.674 1.3297 -0.1092 -0.3170 36031TIP3 H164667 6.335 10.712 4.705 0.0615 0.8629 -1.6955 36031TIP3 H264668 6.384 10.588 4.633 1.5362 1.0217 -1.0048 36032TIP3 OH264669 11.127 0.798 0.782 0.4099 -0.1275 0.3952 36032TIP3 H164670 11.055 0.832 0.834 0.6600 0.1467 0.5687 36032TIP3 H264671 11.171 0.734 0.839 1.5202 1.1784 1.0578 36033TIP3 OH264672 7.284 2.694 2.748 -0.4545 -0.0157 0.2769 36033TIP3 H164673 7.211 2.712 2.808 0.1545 0.9637 0.7459 36033TIP3 H264674 7.282 2.766 2.686 -0.6113 -0.6264 -0.4334 36034TIP3 OH264675 0.487 10.584 3.080 -0.1415 -0.1407 -0.5519 36034TIP3 H164676 0.462 10.645 3.012 0.6803 -0.3409 -1.0426 36034TIP3 H264677 0.435 10.505 3.063 1.7033 -1.0465 -2.3695 36035TIP3 OH264678 5.735 10.865 0.942 0.8012 0.2116 0.2847 36035TIP3 H164679 5.749 10.771 0.958 1.9707 0.4565 0.8171 36035TIP3 H264680 5.797 10.887 0.873 -0.7942 0.2163 -1.2028 36036TIP3 OH264681 8.897 4.982 0.423 -0.0862 0.0952 -0.5155 36036TIP3 H164682 8.949 4.915 0.467 -1.5686 -1.2065 -0.6687 36036TIP3 H264683 8.824 4.934 0.384 -1.4899 1.8608 -0.1831 36037TIP3 OH264684 4.214 1.882 9.388 -0.0873 0.3023 -0.2461 36037TIP3 H164685 4.211 1.787 9.389 -1.6944 0.3311 -0.6709 36037TIP3 H264686 4.222 1.907 9.481 -0.3928 -0.2269 -0.0745 36038TIP3 OH264687 2.897 3.996 10.403 0.3688 0.0575 -0.5960 36038TIP3 H164688 2.914 4.070 10.461 0.6448 -0.4362 -0.0252 36038TIP3 H264689 2.857 3.930 10.461 -0.1741 -0.1206 -1.1631 36039TIP3 OH264690 9.667 0.013 3.406 0.4187 0.6252 -0.0797 36039TIP3 H164691 9.728 -0.053 3.440 0.3425 -1.1368 -3.0245 36039TIP3 H264692 9.649 0.069 3.481 1.2832 -2.1005 2.3688 36040TIP3 OH264693 2.498 5.967 8.906 -0.3082 -0.0376 -0.3743 36040TIP3 H164694 2.487 5.872 8.913 3.6683 -0.5957 0.8679 36040TIP3 H264695 2.573 5.986 8.962 0.4130 3.5425 -2.2851 36041TIP3 OH264696 10.331 11.528 3.645 -0.6015 -0.9663 0.5670 36041TIP3 H164697 10.240 11.556 3.655 -0.7031 -1.1393 0.1464 36041TIP3 H264698 10.326 11.448 3.593 -0.0301 0.5550 -1.9818 36042TIP3 OH264699 11.514 1.889 3.653 0.4482 0.4372 0.0724 36042TIP3 H164700 11.597 1.893 3.606 0.3210 -1.4446 -0.3766 36042TIP3 H264701 11.456 1.947 3.603 0.8156 -0.1467 -1.0604 36043TIP3 OH264702 2.980 8.292 1.212 -0.3445 -0.1063 -0.3461 36043TIP3 H164703 2.980 8.232 1.138 -1.0925 0.6910 -1.0155 36043TIP3 H264704 2.932 8.246 1.280 -0.0393 -0.6677 -0.5076 36044TIP3 OH264705 6.750 6.789 0.894 -0.2588 0.4227 -0.3846 36044TIP3 H164706 6.670 6.840 0.902 0.8766 2.1142 1.0086 36044TIP3 H264707 6.779 6.776 0.985 0.2910 -1.4341 -0.7816 36045TIP3 OH264708 9.546 2.249 4.278 -0.0406 0.5017 -0.0585 36045TIP3 H164709 9.556 2.334 4.321 1.2156 0.2384 0.1815 36045TIP3 H264710 9.478 2.205 4.329 1.1812 0.3259 1.4887 36046TIP3 OH264711 9.358 5.785 11.070 -0.0553 0.1481 0.5070 36046TIP3 H164712 9.377 5.845 11.143 -1.1482 -0.1039 1.0178 36046TIP3 H264713 9.263 5.772 11.074 -0.0566 -0.3080 -0.6334 36047TIP3 OH264714 2.048 4.244 12.050 -0.7365 -0.0277 -0.9322 36047TIP3 H164715 1.997 4.242 11.969 -0.7206 -2.2871 -0.9376 36047TIP3 H264716 2.088 4.158 12.055 0.2946 0.5186 0.8530 36048TIP3 OH264717 10.880 2.937 2.205 0.3163 -0.2652 -0.3661 36048TIP3 H164718 10.847 2.928 2.295 -0.2945 0.4472 -0.5123 36048TIP3 H264719 10.916 2.851 2.184 -2.6667 -1.5540 -0.6922 36049TIP3 OH264720 5.411 7.673 2.137 0.2697 -0.7067 0.1212 36049TIP3 H164721 5.454 7.682 2.052 -0.4813 0.4774 -0.1670 36049TIP3 H264722 5.474 7.629 2.192 1.4179 -0.0095 -0.5987 36050TIP3 OH264723 6.452 9.172 11.659 0.4979 0.2853 0.5733 36050TIP3 H164724 6.460 9.265 11.681 -0.7044 0.1076 1.9018 36050TIP3 H264725 6.377 9.142 11.710 -0.8980 -0.7955 -1.9409 36051TIP3 OH264726 6.068 3.165 1.939 -0.4164 -0.0323 0.2877 36051TIP3 H164727 6.136 3.174 1.872 0.6282 -0.1244 1.3161 36051TIP3 H264728 6.079 3.242 1.995 -2.4564 1.0290 -0.6214 36052TIP3 OH264729 11.506 2.987 11.171 0.3365 0.1907 -0.3670 36052TIP3 H164730 11.453 3.031 11.104 -0.2254 0.1331 0.0309 36052TIP3 H264731 11.501 3.045 11.246 -0.0594 -0.3403 0.0256 36053TIP3 OH264732 2.554 2.297 9.414 0.1137 0.6297 -0.2812 36053TIP3 H164733 2.459 2.305 9.412 0.1280 0.8451 -2.0767 36053TIP3 H264734 2.574 2.264 9.501 -1.8096 -1.7661 -0.6311 36054TIP3 OH264735 1.549 4.549 11.152 -1.0086 -0.0204 0.4690 36054TIP3 H164736 1.491 4.490 11.200 -2.3429 0.1489 -0.8617 36054TIP3 H264737 1.491 4.616 11.116 0.5265 2.5268 2.4169 36055TIP3 OH264738 11.459 1.382 3.585 0.0057 0.4310 0.6561 36055TIP3 H164739 11.521 1.454 3.569 -0.3586 0.7297 0.5753 36055TIP3 H264740 11.380 1.425 3.616 -0.2982 0.0793 0.3796 36056TIP3 OH264741 6.011 0.500 0.702 -0.3207 0.1939 0.1629 36056TIP3 H164742 5.938 0.445 0.674 0.9960 -1.3601 -0.4390 36056TIP3 H264743 5.993 0.585 0.663 -2.2846 0.1397 0.8603 36057TIP3 OH264744 8.019 2.390 10.971 -0.1936 0.2147 0.3346 36057TIP3 H164745 7.934 2.409 11.010 -0.0671 0.1389 0.6615 36057TIP3 H264746 8.024 2.446 10.894 0.2674 1.7043 1.3922 36058TIP3 OH264747 6.454 5.213 1.807 0.0991 0.7083 -0.1423 36058TIP3 H164748 6.380 5.254 1.852 -1.5816 -0.2058 -1.9102 36058TIP3 H264749 6.431 5.120 1.806 0.9414 0.4993 -1.3121 36059TIP3 OH264750 8.928 10.224 9.240 0.6009 -0.0662 0.7579 36059TIP3 H164751 8.914 10.150 9.180 -0.5277 2.5935 -2.5721 36059TIP3 H264752 9.021 10.217 9.263 1.0300 -1.4487 -1.0689 36060TIP3 OH264753 8.974 1.276 3.566 -0.5281 0.1400 0.3740 36060TIP3 H164754 8.965 1.191 3.608 0.3482 0.2569 0.8117 36060TIP3 H264755 8.887 1.315 3.572 -1.1742 -1.0457 -0.5707 36061TIP3 OH264756 6.216 4.023 3.551 0.1276 -0.3796 -0.4951 36061TIP3 H164757 6.183 3.942 3.512 -0.9619 0.0248 -0.4541 36061TIP3 H264758 6.139 4.081 3.555 0.5789 0.1609 0.7616 36062TIP3 OH264759 2.805 0.343 1.277 -0.5983 -0.7600 -0.2256 36062TIP3 H164760 2.758 0.287 1.339 0.3383 -1.6019 -0.2430 36062TIP3 H264761 2.898 0.322 1.292 -0.2795 0.1730 -0.8324 36063TIP3 OH264762 3.967 2.456 3.448 -0.1658 -0.3292 -0.1156 36063TIP3 H164763 3.946 2.544 3.417 -1.4074 -0.8385 -0.7489 36063TIP3 H264764 3.890 2.429 3.498 0.8833 -0.4163 1.5572 36064TIP3 OH264765 7.309 7.080 11.393 0.0265 -0.3373 0.1573 36064TIP3 H164766 7.397 7.061 11.360 0.4578 3.1225 -1.0839 36064TIP3 H264767 7.252 7.019 11.346 1.5997 -2.0382 0.3213 36065TIP3 OH264768 2.354 9.934 2.191 0.0244 -0.3958 0.4904 36065TIP3 H164769 2.373 9.848 2.230 0.1548 -0.6476 -0.1121 36065TIP3 H264770 2.368 9.921 2.097 -0.8290 0.0485 0.2909 36066TIP3 OH264771 0.896 10.052 9.693 -0.0130 -0.4337 -0.1521 36066TIP3 H164772 0.856 10.134 9.723 1.9834 0.6722 -0.3175 36066TIP3 H264773 0.963 10.032 9.759 2.7979 0.7296 -2.4194 36067TIP3 OH264774 7.713 0.050 8.377 -0.0848 0.3447 -0.1829 36067TIP3 H164775 7.657 -0.002 8.434 -0.0464 0.6041 0.0991 36067TIP3 H264776 7.657 0.122 8.347 0.2066 0.8371 0.4330 36068TIP3 OH264777 10.057 0.696 12.279 0.2256 0.5370 -0.5031 36068TIP3 H164778 10.051 0.601 12.269 -0.7379 0.5787 -0.4473 36068TIP3 H264779 9.991 0.731 12.219 -0.3607 1.0962 0.4333 36069TIP3 OH264780 10.602 2.769 10.266 0.1701 0.3153 -0.1505 36069TIP3 H164781 10.644 2.693 10.306 -1.3926 -0.9543 -0.8426 36069TIP3 H264782 10.654 2.786 10.187 0.5869 0.0468 0.0575 36070TIP3 OH264783 10.726 5.185 9.359 -0.0254 0.4961 0.0359 36070TIP3 H164784 10.752 5.270 9.322 -0.3351 -0.1188 -1.6861 36070TIP3 H264785 10.661 5.207 9.425 0.7412 1.6668 0.4485 36071TIP3 OH264786 7.309 2.336 2.871 0.0497 -0.0710 0.2198 36071TIP3 H164787 7.254 2.298 2.940 1.0743 0.1384 1.1915 36071TIP3 H264788 7.395 2.345 2.912 1.1264 -1.4344 -1.6074 36072TIP3 OH264789 4.309 7.554 1.864 -0.1199 0.3692 -0.2806 36072TIP3 H164790 4.381 7.590 1.813 -0.2497 1.6935 0.4053 36072TIP3 H264791 4.314 7.600 1.948 -0.0200 -1.5868 0.8672 36073TIP3 OH264792 9.100 2.454 3.042 0.1541 -0.0692 -0.6186 36073TIP3 H164793 9.101 2.509 3.120 -0.5719 0.5057 -1.0015 36073TIP3 H264794 9.009 2.457 3.012 0.5425 0.1987 -1.8226 36074TIP3 OH264795 5.409 3.239 4.067 -0.1198 0.1412 -0.0015 36074TIP3 H164796 5.338 3.174 4.071 0.2777 -0.2342 1.2282 36074TIP3 H264797 5.443 3.231 3.978 -0.6310 -0.7469 -0.1329 36075TIP3 OH264798 4.321 8.212 4.465 -0.1162 0.9093 0.0813 36075TIP3 H164799 4.349 8.223 4.374 1.0341 -0.3376 0.2545 36075TIP3 H264800 4.401 8.190 4.512 -0.5056 2.5353 1.6141 36076TIP3 OH264801 10.323 11.325 3.465 0.4938 0.1128 0.4143 36076TIP3 H164802 10.388 11.273 3.512 0.6566 -0.5852 -0.5683 36076TIP3 H264803 10.345 11.315 3.373 -0.0653 1.1420 0.1509 36077TIP3 OH264804 1.467 9.746 12.394 0.3203 -0.4441 -0.0242 36077TIP3 H164805 1.535 9.784 12.449 -1.1370 0.4702 1.2532 36077TIP3 H264806 1.485 9.780 12.306 1.0917 0.3737 0.4389 36078TIP3 OH264807 4.490 8.591 2.002 -0.3689 -0.2362 -0.3662 36078TIP3 H164808 4.498 8.496 2.000 -1.1636 -0.2993 -0.7526 36078TIP3 H264809 4.500 8.619 1.911 -1.4837 -0.0743 -0.4509 36079TIP3 OH264810 7.391 5.478 1.996 0.0437 0.4025 -0.4939 36079TIP3 H164811 7.465 5.463 2.054 -0.8492 -2.1474 0.1126 36079TIP3 H264812 7.315 5.484 2.055 -0.4999 0.9557 -1.2238 36080TIP3 OH264813 3.448 3.888 12.017 -0.0965 -0.6201 0.1349 36080TIP3 H164814 3.448 3.972 12.062 0.3213 -0.1791 -0.6506 36080TIP3 H264815 3.381 3.836 12.061 0.0853 -0.0996 1.0406 36081TIP3 OH264816 1.756 5.897 12.130 0.0467 -0.0852 -0.6615 36081TIP3 H164817 1.667 5.917 12.159 0.3293 -0.0433 0.1997 36081TIP3 H264818 1.746 5.822 12.071 -0.7812 1.1910 -2.2299 36082TIP3 OH264819 1.978 9.418 3.108 0.0656 -0.0720 -0.0891 36082TIP3 H164820 1.922 9.443 3.181 0.5254 0.1586 0.1934 36082TIP3 H264821 1.918 9.389 3.039 -0.3784 -0.1552 0.3289 36083TIP3 OH264822 4.286 3.848 11.911 -0.3513 0.1356 0.3843 36083TIP3 H164823 4.267 3.942 11.918 -0.8624 -0.0828 2.6328 36083TIP3 H264824 4.217 3.814 11.854 -0.7579 0.9651 0.3593 36084TIP3 OH264825 7.857 3.358 11.700 0.1116 -0.9072 0.5522 36084TIP3 H164826 7.883 3.428 11.641 0.5352 -0.0620 1.7083 36084TIP3 H264827 7.795 3.306 11.649 1.1181 -0.7352 -0.9358 36085TIP3 OH264828 2.032 9.770 10.367 0.4528 -0.7176 -0.0369 36085TIP3 H164829 2.046 9.735 10.455 0.2866 0.8112 0.6399 36085TIP3 H264830 2.116 9.759 10.323 0.9342 -0.3239 0.7617 36086TIP3 OH264831 0.594 1.919 12.554 0.3797 -0.4589 -0.4336 36086TIP3 H164832 0.507 1.957 12.548 1.0822 1.3359 0.2788 36086TIP3 H264833 0.579 1.824 12.545 -1.4396 -0.0867 -2.0561 36087TIP3 OH264834 9.475 2.433 8.932 0.1207 -0.3127 0.1775 36087TIP3 H164835 9.522 2.365 8.884 1.2222 1.3916 -1.2501 36087TIP3 H264836 9.387 2.397 8.943 0.8436 -2.2481 0.1131 36088TIP3 OH264837 5.656 8.325 2.832 0.4114 -0.5672 0.3852 36088TIP3 H164838 5.705 8.380 2.893 1.0592 -1.2358 0.4852 36088TIP3 H264839 5.611 8.262 2.888 1.7099 -1.7509 0.1729 36089TIP3 OH264840 1.298 4.143 1.969 0.3575 0.3896 0.3916 36089TIP3 H164841 1.300 4.106 1.881 1.3426 -0.3348 0.6984 36089TIP3 H264842 1.361 4.090 2.018 -0.8120 0.1958 1.7576 36090TIP3 OH264843 9.099 9.288 1.642 -0.4258 0.4048 -0.1942 36090TIP3 H164844 9.148 9.244 1.711 -0.3139 -1.6349 -1.4897 36090TIP3 H264845 9.162 9.348 1.602 0.1374 0.0222 0.1065 36091TIP3 OH264846 4.656 10.827 10.709 0.6605 -0.1571 -0.6589 36091TIP3 H164847 4.690 10.741 10.686 1.1752 -0.0401 -0.3531 36091TIP3 H264848 4.584 10.842 10.647 -0.3876 -1.4083 0.2031 36092TIP3 OH264849 8.364 11.335 10.533 -0.7330 0.5325 -0.1690 36092TIP3 H164850 8.439 11.394 10.534 -0.8896 0.7294 0.2258 36092TIP3 H264851 8.288 11.393 10.534 -0.8983 0.3428 1.6535 36093TIP3 OH264852 2.842 0.868 8.818 -0.0145 0.2204 0.5233 36093TIP3 H164853 2.810 0.802 8.757 -0.9710 1.1684 -0.0241 36093TIP3 H264854 2.781 0.864 8.892 0.8730 -0.6027 1.2508 36094TIP3 OH264855 3.247 11.066 9.931 -0.5739 0.3974 -0.1805 36094TIP3 H164856 3.178 11.033 9.988 -1.0777 2.1431 0.3047 36094TIP3 H264857 3.238 11.162 9.936 1.8546 0.6840 -0.1290 36095TIP3 OH264858 4.618 7.252 2.931 -0.2163 -0.3289 0.2426 36095TIP3 H164859 4.662 7.324 2.887 1.7332 -0.9891 1.0107 36095TIP3 H264860 4.575 7.293 3.006 -1.3875 0.3980 -0.7847 36096TIP3 OH264861 8.295 1.689 12.913 -0.2864 0.1385 -0.3149 36096TIP3 H164862 8.274 1.627 12.983 -0.1280 -0.1705 -0.5392 36096TIP3 H264863 8.215 1.740 12.902 -0.8875 -0.9061 -1.0348 36097TIP3 OH264864 0.711 2.295 9.107 -0.1808 0.0481 -0.0644 36097TIP3 H164865 0.667 2.373 9.070 1.0887 0.6978 -0.2641 36097TIP3 H264866 0.752 2.254 9.031 0.9796 0.4129 0.3504 36098TIP3 OH264867 8.555 3.214 10.747 0.0006 -0.6617 -0.1676 36098TIP3 H164868 8.479 3.156 10.740 -0.2952 -0.2678 -0.2656 36098TIP3 H264869 8.594 3.192 10.832 0.5718 -1.8119 -0.7079 36099TIP3 OH264870 11.716 5.197 2.512 0.1842 0.3585 -0.0561 36099TIP3 H164871 11.758 5.123 2.556 0.4151 1.2056 1.2071 36099TIP3 H264872 11.776 5.271 2.526 -0.0152 0.7971 -1.3241 36100TIP3 OH264873 0.434 2.209 8.708 -0.4859 0.0357 -0.0994 36100TIP3 H164874 0.415 2.232 8.799 -1.3007 -0.4079 -0.1472 36100TIP3 H264875 0.402 2.284 8.658 -1.0713 -0.2051 -0.0953 36101TIP3 OH264876 8.255 3.981 1.415 0.4369 0.4998 0.0155 36101TIP3 H164877 8.253 3.992 1.510 0.2712 -1.5272 0.2987 36101TIP3 H264878 8.322 3.914 1.401 1.4083 1.7108 -1.4343 36102TIP3 OH264879 10.419 7.271 11.673 -0.0874 0.2154 0.5975 36102TIP3 H164880 10.436 7.303 11.762 -0.8126 1.6959 0.2364 36102TIP3 H264881 10.367 7.340 11.632 -1.3116 -1.2427 -0.4161 36103TIP3 OH264882 5.522 10.527 2.067 0.1913 -0.1358 -0.3300 36103TIP3 H164883 5.524 10.550 2.160 -0.4719 1.2126 -0.6382 36103TIP3 H264884 5.614 10.527 2.041 0.5384 -2.0925 0.6571 36104TIP3 OH264885 4.287 6.136 11.790 0.2615 -0.6310 -0.2601 36104TIP3 H164886 4.267 6.057 11.738 0.4551 0.6557 -2.4010 36104TIP3 H264887 4.369 6.168 11.754 0.1806 0.5631 0.5731 36105TIP3 OH264888 3.817 7.487 12.924 0.2740 -0.3314 0.4496 36105TIP3 H164889 3.867 7.406 12.940 -0.3846 -0.6793 0.7776 36105TIP3 H264890 3.884 7.555 12.916 0.8026 -0.7925 0.8504 36106TIP3 OH264891 7.643 6.669 2.617 0.2618 0.5824 0.1603 36106TIP3 H164892 7.696 6.692 2.540 1.4261 0.7381 0.9828 36106TIP3 H264893 7.566 6.726 2.611 -0.3675 -0.3955 -1.6290 36107TIP3 OH264894 9.330 10.936 0.259 0.3452 -0.3128 -0.5747 36107TIP3 H164895 9.261 10.891 0.308 0.3066 0.4320 0.0642 36107TIP3 H264896 9.371 10.993 0.323 1.8015 -1.0073 -0.8495 36108TIP3 OH264897 6.473 11.730 12.630 0.0167 -0.3472 -0.1434 36108TIP3 H164898 6.507 11.746 12.543 0.3707 -2.9245 -0.5657 36108TIP3 H264899 6.382 11.703 12.616 0.5930 -2.6072 0.0027 36109TIP3 OH264900 5.390 9.719 9.540 -0.3330 0.1300 -0.4356 36109TIP3 H164901 5.439 9.791 9.500 -0.8049 0.3083 -0.6968 36109TIP3 H264902 5.399 9.646 9.478 -0.6724 0.2644 -0.6452 36110TIP3 OH264903 8.321 4.792 0.738 -0.2579 -0.2267 -0.0991 36110TIP3 H164904 8.322 4.709 0.691 2.1138 -0.3011 -0.0388 36110TIP3 H264905 8.300 4.768 0.828 2.7970 -1.2093 0.4763 36111TIP3 OH264906 1.455 8.372 2.520 0.3576 0.1533 0.1671 36111TIP3 H164907 1.369 8.385 2.480 -1.2051 -0.3467 3.0187 36111TIP3 H264908 1.468 8.451 2.573 2.0246 0.5230 -0.7447 36112TIP3 OH264909 9.812 6.643 11.043 -0.1434 -0.4998 0.4067 36112TIP3 H164910 9.746 6.612 10.981 -1.0969 0.5336 0.8675 36112TIP3 H264911 9.762 6.665 11.122 0.5698 1.4258 0.3671 36113TIP3 OH264912 3.816 4.170 2.549 0.0301 -0.4313 -0.2260 36113TIP3 H164913 3.821 4.171 2.454 -1.7666 -1.8825 -0.3903 36113TIP3 H264914 3.843 4.081 2.574 1.0972 0.1216 0.6905 36114TIP3 OH264915 8.807 7.065 11.207 0.1210 0.0024 -0.2575 36114TIP3 H164916 8.808 7.160 11.207 -2.5141 0.1445 1.1125 36114TIP3 H264917 8.798 7.041 11.115 -0.5279 1.1640 -0.5139 36115TIP3 OH264918 3.103 2.424 11.795 -0.4842 0.8342 -0.1517 36115TIP3 H164919 3.150 2.362 11.850 -0.4613 1.5049 0.5993 36115TIP3 H264920 3.136 2.408 11.706 -1.1253 -0.8315 -0.1256 36116TIP3 OH264921 5.164 1.068 4.688 -0.1317 -0.0246 0.1476 36116TIP3 H164922 5.235 1.052 4.750 -1.5796 -0.3283 1.8170 36116TIP3 H264923 5.181 1.156 4.655 0.3389 0.4207 1.4969 36117TIP3 OH264924 1.882 7.974 10.351 0.7479 -0.1323 -0.0347 36117TIP3 H164925 1.949 7.908 10.336 1.3291 0.3850 0.2531 36117TIP3 H264926 1.835 7.980 10.268 -0.4411 -2.1394 0.4348 36118TIP3 OH264927 9.554 6.866 8.548 -0.6462 -0.3539 -0.0338 36118TIP3 H164928 9.468 6.907 8.557 -1.0950 -1.4565 0.9877 36118TIP3 H264929 9.577 6.841 8.638 -0.3059 -2.1244 -0.5931 36119TIP3 OH264930 5.701 6.868 3.709 -0.7351 -0.0191 -0.0571 36119TIP3 H164931 5.666 6.853 3.621 0.2362 -0.3074 -0.3969 36119TIP3 H264932 5.693 6.963 3.721 0.6446 0.2544 -1.1153 36120TIP3 OH264933 7.747 5.032 13.219 0.4141 0.1074 0.6074 36120TIP3 H164934 7.767 5.125 13.211 0.0206 0.2336 1.0889 36120TIP3 H264935 7.766 4.996 13.132 1.6816 0.4198 0.7395 36121TIP3 OH264936 1.557 7.918 0.578 -0.2186 0.2625 -0.6815 36121TIP3 H164937 1.635 7.887 0.624 -0.5930 1.3969 0.8408 36121TIP3 H264938 1.590 7.978 0.511 0.2773 -0.2391 -0.8866 36122TIP3 OH264939 4.468 7.553 11.317 -0.0373 -0.2307 -1.3101 36122TIP3 H164940 4.551 7.561 11.364 -0.2965 -0.7947 -0.7540 36122TIP3 H264941 4.401 7.567 11.383 -0.3952 1.2232 -1.9413 36123TIP3 OH264942 11.018 9.885 2.697 0.0833 -0.0950 -0.4090 36123TIP3 H164943 11.072 9.904 2.620 -0.8709 0.9992 -0.8369 36123TIP3 H264944 11.078 9.891 2.770 0.5737 1.0535 -0.8833 36124TIP3 OH264945 3.336 11.319 1.057 -0.2310 0.1915 -0.3013 36124TIP3 H164946 3.333 11.340 1.150 1.0651 -0.4750 -0.0967 36124TIP3 H264947 3.278 11.384 1.016 -1.4147 0.0130 1.0368 36125TIP3 OH264948 1.673 7.639 9.594 -0.0673 -0.0491 -0.0049 36125TIP3 H164949 1.619 7.643 9.515 -2.3500 -0.7833 1.4128 36125TIP3 H264950 1.733 7.713 9.585 1.2535 -1.3446 -3.3779 36126TIP3 OH264951 5.571 8.307 1.485 0.6151 0.1489 -0.2836 36126TIP3 H164952 5.602 8.357 1.560 1.1475 0.2313 -0.5593 36126TIP3 H264953 5.611 8.349 1.409 1.6986 -1.1367 -0.4693 36127TIP3 OH264954 2.803 1.520 9.141 -0.0231 -0.2907 0.2458 36127TIP3 H164955 2.810 1.460 9.216 -1.1784 -1.3389 -0.4416 36127TIP3 H264956 2.739 1.585 9.169 0.7752 0.2929 0.7648 36128TIP3 OH264957 3.571 3.261 4.787 -0.0883 -0.0292 -0.1761 36128TIP3 H164958 3.550 3.287 4.697 0.5943 -1.2001 -0.7011 36128TIP3 H264959 3.490 3.222 4.819 -0.5105 0.9029 -0.0655 36129TIP3 OH264960 1.208 2.002 12.390 -0.7478 -0.3750 0.9288 36129TIP3 H164961 1.183 2.064 12.321 0.3613 -0.3903 0.4821 36129TIP3 H264962 1.216 1.918 12.344 -0.6877 -0.5226 1.2111 36130TIP3 OH264963 3.401 0.866 1.155 -0.1459 0.2507 -0.3329 36130TIP3 H164964 3.485 0.852 1.113 0.4103 1.1939 0.4047 36130TIP3 H264965 3.356 0.782 1.150 1.1318 -0.4627 -0.1102 36131TIP3 OH264966 10.198 8.375 0.073 0.2928 0.2212 0.1574 36131TIP3 H164967 10.221 8.299 0.127 -0.5524 -0.4061 -0.3489 36131TIP3 H264968 10.225 8.451 0.126 0.1297 -0.3986 1.1524 36132TIP3 OH264969 3.900 3.393 0.188 -0.3974 0.1258 0.1928 36132TIP3 H164970 3.896 3.322 0.124 -2.9042 -0.1562 0.5655 36132TIP3 H264971 3.848 3.362 0.262 -0.6823 1.9214 0.8089 36133TIP3 OH264972 8.843 3.776 9.560 -0.0913 -0.2078 0.3023 36133TIP3 H164973 8.785 3.796 9.632 2.0802 -0.1213 2.1388 36133TIP3 H264974 8.878 3.689 9.580 -0.1064 -0.5788 -1.1311 36134TIP3 OH264975 3.734 2.650 10.381 -0.4465 0.0790 -0.1057 36134TIP3 H164976 3.650 2.606 10.366 -0.0419 -0.9124 0.3719 36134TIP3 H264977 3.713 2.722 10.440 -1.1963 0.8043 -1.2228 36135TIP3 OH264978 4.072 4.038 11.657 -1.0617 -0.6416 0.1482 36135TIP3 H164979 4.006 4.107 11.647 -1.6018 -1.2836 -0.9626 36135TIP3 H264980 4.070 4.015 11.749 -1.0081 0.6790 0.5085 36136TIP3 OH264981 6.853 5.300 10.041 0.4118 0.7864 0.2300 36136TIP3 H164982 6.788 5.349 10.091 1.1680 1.4134 0.6220 36136TIP3 H264983 6.859 5.215 10.085 1.6624 1.6102 1.7682 36137TIP3 OH264984 0.923 6.090 1.941 -0.5113 0.8502 -0.1289 36137TIP3 H164985 0.903 6.034 2.016 -0.1870 -0.1856 -0.7854 36137TIP3 H264986 0.849 6.151 1.936 0.2454 2.0612 2.0039 36138TIP3 OH264987 3.430 1.657 0.214 -0.4208 -0.4550 -0.0406 36138TIP3 H164988 3.372 1.583 0.234 0.4247 -0.7220 1.7016 36138TIP3 H264989 3.431 1.709 0.294 -0.7805 1.3271 -1.1562 36139TIP3 OH264990 3.765 3.613 2.626 -0.2812 0.1171 0.6254 36139TIP3 H164991 3.714 3.678 2.676 -0.1431 -0.6606 1.8142 36139TIP3 H264992 3.815 3.566 2.693 0.4444 -0.4959 -0.3341 36140TIP3 OH264993 8.376 3.845 12.210 0.2479 0.1687 0.1464 36140TIP3 H164994 8.291 3.804 12.191 0.2155 0.6370 -0.8321 36140TIP3 H264995 8.365 3.936 12.181 1.1596 0.1721 -0.2149 36141TIP3 OH264996 1.372 8.023 8.548 -0.4606 -0.5921 0.2083 36141TIP3 H164997 1.376 8.003 8.455 -0.3188 0.8711 -0.1270 36141TIP3 H264998 1.459 7.999 8.582 -0.9626 -2.4688 0.2960 36142TIP3 OH264999 11.705 5.759 7.818 -0.2947 -0.4247 -0.0041 36142TIP3 H165000 11.622 5.719 7.842 0.1086 -0.1478 2.0527 36142TIP3 H265001 11.771 5.711 7.868 0.4353 1.3195 0.8015 36143TIP3 OH265002 11.512 4.739 0.656 -0.0463 0.3909 -0.5055 36143TIP3 H165003 11.523 4.673 0.588 -0.1216 0.0816 -0.2223 36143TIP3 H265004 11.472 4.692 0.729 1.3276 0.3782 0.2804 36144TIP3 OH265005 8.408 1.014 2.130 -0.3562 -0.0547 -0.9003 36144TIP3 H165006 8.356 1.059 2.063 0.4729 1.9361 -0.2726 36144TIP3 H265007 8.385 1.058 2.212 -0.2964 -1.5123 -0.0762 36145TIP3 OH265008 7.046 8.700 10.817 -0.2308 -0.2386 -0.3009 36145TIP3 H165009 7.023 8.653 10.737 -3.0647 0.1467 0.2091 36145TIP3 H265010 6.980 8.674 10.881 0.6143 1.2117 1.2451 36146TIP3 OH265011 10.665 8.517 1.756 -0.6060 0.3112 -0.0471 36146TIP3 H165012 10.655 8.579 1.829 -2.5829 -1.4645 1.2996 36146TIP3 H265013 10.622 8.560 1.682 -1.0124 0.9983 0.5669 36147TIP3 OH265014 0.316 6.053 9.979 0.0764 -0.1929 0.3967 36147TIP3 H165015 0.296 6.028 9.889 2.7158 2.8544 -1.2140 36147TIP3 H265016 0.231 6.081 10.015 -0.6915 0.7382 -1.9428 36148TIP3 OH265017 2.177 1.658 1.943 -0.1347 0.0106 -0.6103 36148TIP3 H165018 2.212 1.621 2.025 1.5228 0.6815 -0.9666 36148TIP3 H265019 2.184 1.586 1.880 -0.3780 -0.1781 -0.4225 36149TIP3 OH265020 4.782 3.234 11.724 0.2918 0.1117 -0.2342 36149TIP3 H165021 4.873 3.216 11.749 0.1886 0.8099 0.7086 36149TIP3 H265022 4.738 3.149 11.733 0.6382 -0.0202 0.2934 36150TIP3 OH265023 3.712 7.929 0.086 -0.3503 0.3462 -0.1187 36150TIP3 H165024 3.760 7.850 0.111 0.8517 1.3239 0.7883 36150TIP3 H265025 3.766 8.001 0.118 -1.8603 1.5274 -0.1128 36151TIP3 OH265026 0.379 5.729 1.943 -0.2705 0.3413 -0.1040 36151TIP3 H165027 0.312 5.660 1.940 0.4136 -0.3297 -0.1296 36151TIP3 H265028 0.448 5.693 1.999 0.0058 1.0893 0.0398 36152TIP3 OH265029 8.606 8.710 1.168 -0.0730 -0.6684 -0.2276 36152TIP3 H165030 8.520 8.687 1.132 0.1127 -0.7698 -0.6229 36152TIP3 H265031 8.598 8.802 1.192 0.4776 0.1295 -2.7285 36153TIP3 OH265032 11.592 8.096 0.393 -0.0151 -0.5974 0.0625 36153TIP3 H165033 11.608 8.002 0.395 -0.9205 -0.7453 1.7080 36153TIP3 H265034 11.674 8.134 0.425 0.6314 -0.7461 -1.3300 36154TIP3 OH265035 5.731 0.877 9.780 -0.1693 -0.3871 0.6612 36154TIP3 H165036 5.689 0.958 9.751 1.1851 -0.1756 -0.8785 36154TIP3 H265037 5.660 0.824 9.816 -1.2943 0.9536 0.4758 36155TIP3 OH265038 7.841 3.501 12.675 0.1581 -0.1716 0.0468 36155TIP3 H165039 7.842 3.408 12.657 1.1748 0.3051 -2.8118 36155TIP3 H265040 7.886 3.510 12.760 -0.0255 -2.2303 0.3977 36156TIP3 OH265041 0.123 10.766 9.860 0.6854 -0.0798 -0.1243 36156TIP3 H165042 0.059 10.696 9.878 2.0792 -1.4483 -0.2479 36156TIP3 H265043 0.181 10.765 9.936 -0.2942 2.2246 0.7342 36157TIP3 OH265044 7.264 3.973 3.323 0.5445 -0.1799 0.0915 36157TIP3 H165045 7.241 3.907 3.388 0.2797 -0.1867 -0.0081 36157TIP3 H265046 7.313 3.925 3.256 2.9239 0.2354 1.4265 36158TIP3 OH265047 7.000 4.812 0.381 -0.2552 -0.2428 0.1436 36158TIP3 H165048 7.051 4.845 0.456 1.7283 -0.3599 -1.0884 36158TIP3 H265049 6.944 4.886 0.356 -0.5813 -0.0388 1.3961 36159TIP3 OH265050 1.370 0.969 1.694 0.3699 0.4574 -0.1869 36159TIP3 H165051 1.292 1.025 1.696 -0.6088 -0.7554 3.0428 36159TIP3 H265052 1.437 1.019 1.739 0.3789 0.1824 0.1098 36160TIP3 OH265053 6.475 7.487 11.873 0.4316 0.2689 0.0089 36160TIP3 H165054 6.500 7.554 11.937 -0.5832 0.2980 0.3918 36160TIP3 H265055 6.526 7.410 11.899 1.7952 0.9333 -0.5807 36161TIP3 OH265056 10.954 0.497 8.050 0.3335 -0.4145 -0.3072 36161TIP3 H165057 11.010 0.552 7.995 0.2641 0.0348 0.0599 36161TIP3 H265058 10.893 0.559 8.091 -0.0067 -0.8174 -0.1941 36162TIP3 OH265059 2.231 11.676 11.877 -0.5390 -0.1080 0.7496 36162TIP3 H165060 2.226 11.769 11.898 1.1811 0.1997 0.0410 36162TIP3 H265061 2.221 11.672 11.782 -0.1893 -0.5989 0.7277 36163TIP3 OH265062 4.947 0.635 3.790 0.7097 -0.6858 0.3794 36163TIP3 H165063 4.985 0.720 3.769 0.4531 -0.7052 -0.1827 36163TIP3 H265064 4.953 0.585 3.708 0.5898 -1.1057 0.6227 36164TIP3 OH265065 0.941 0.305 4.135 0.2139 -0.5426 0.2788 36164TIP3 H165066 1.022 0.258 4.151 -0.6013 -2.3107 -0.6058 36164TIP3 H265067 0.872 0.240 4.144 -0.9642 0.4351 -1.0637 36165TIP3 OH265068 1.116 0.451 9.905 0.4099 0.2148 -0.9339 36165TIP3 H165069 1.189 0.467 9.965 0.7439 0.3038 -1.3499 36165TIP3 H265070 1.044 0.421 9.960 1.3620 -1.8113 -0.7176 36166TIP3 OH265071 1.795 2.392 9.339 0.1877 0.5333 0.4859 36166TIP3 H165072 1.751 2.476 9.322 -0.3059 0.4152 1.1390 36166TIP3 H265073 1.881 2.416 9.371 0.5954 0.7719 -0.7265 36167TIP3 OH265074 2.445 8.750 10.245 -0.3134 0.1907 0.2782 36167TIP3 H165075 2.446 8.735 10.340 -2.8901 1.6783 0.6255 36167TIP3 H265076 2.368 8.701 10.215 0.3037 -0.0120 -1.0106 36168TIP3 OH265077 10.364 0.256 12.415 0.4297 0.5577 0.4771 36168TIP3 H165078 10.291 0.266 12.476 0.6897 0.1594 0.8592 36168TIP3 H265079 10.433 0.311 12.451 -0.5631 3.2836 -1.3889 36169TIP3 OH265080 6.708 6.591 1.687 -0.4598 0.1077 0.2125 36169TIP3 H165081 6.668 6.561 1.768 -1.3063 -0.0782 -0.2651 36169TIP3 H265082 6.696 6.686 1.689 0.7535 0.2654 0.9446 36170TIP3 OH265083 1.523 11.662 11.193 0.0496 -0.7487 -0.2581 36170TIP3 H165084 1.515 11.591 11.256 -1.8796 -0.7979 -0.5032 36170TIP3 H265085 1.453 11.647 11.129 0.3552 0.6911 -0.9948 36171TIP3 OH265086 8.775 6.918 9.118 0.1572 -0.1986 0.1931 36171TIP3 H165087 8.821 6.936 9.200 1.3893 -0.6159 -0.3831 36171TIP3 H265088 8.697 6.870 9.144 1.0345 -1.1890 1.0508 36172TIP3 OH265089 6.959 7.733 1.777 0.8396 -0.4026 -0.2159 36172TIP3 H165090 7.050 7.727 1.805 0.9879 -1.6286 -0.9010 36172TIP3 H265091 6.922 7.804 1.830 2.9181 2.2356 -2.0135 36173TIP3 OH265092 9.822 6.887 8.429 -0.0705 -0.3553 -0.4798 36173TIP3 H165093 9.731 6.874 8.456 -0.0104 -1.4596 -0.7421 36173TIP3 H265094 9.860 6.799 8.432 1.3622 0.2553 0.9674 36174TIP3 OH265095 6.284 10.286 12.993 0.2100 -0.0415 -0.6102 36174TIP3 H165096 6.329 10.237 12.925 -0.9580 -1.4878 -0.4043 36174TIP3 H265097 6.198 10.245 12.999 1.0096 -1.7103 3.3706 36175TIP3 OH265098 10.991 4.930 10.544 0.4909 0.0116 0.3039 36175TIP3 H165099 10.983 4.847 10.591 -0.8844 -0.8940 -1.4224 36175TIP3 H265100 10.934 4.990 10.592 -2.0627 -1.2935 -0.9073 36176TIP3 OH265101 7.150 2.794 11.244 0.0910 -0.3561 -0.2851 36176TIP3 H165102 7.059 2.820 11.234 -0.0908 -0.6193 0.5956 36176TIP3 H265103 7.174 2.825 11.332 0.9253 -0.0639 -0.6088 36177TIP3 OH265104 1.135 2.406 9.043 -0.2662 0.4741 -0.1265 36177TIP3 H165105 1.090 2.491 9.045 -1.2128 0.0025 -0.5623 36177TIP3 H265106 1.137 2.382 8.951 -1.2972 -0.6238 0.1083 36178TIP3 OH265107 4.292 10.322 2.427 -0.3198 0.0041 -0.1986 36178TIP3 H165108 4.308 10.411 2.458 0.4325 0.1207 -0.8780 36178TIP3 H265109 4.340 10.266 2.489 0.6775 0.1977 -0.7654 36179TIP3 OH265110 10.715 7.203 3.716 -0.3842 -0.1996 -0.0237 36179TIP3 H165111 10.695 7.114 3.746 1.2480 -0.4992 0.2764 36179TIP3 H265112 10.641 7.227 3.661 -0.5321 -2.0201 -0.6833 36180TIP3 OH265113 10.710 0.456 0.401 -0.0767 -0.7954 -0.4277 36180TIP3 H165114 10.652 0.468 0.326 -0.5801 0.7566 0.1677 36180TIP3 H265115 10.784 0.406 0.366 -0.6389 -0.7366 -1.7732 36181TIP3 OH265116 0.918 10.488 13.028 -0.3956 0.3157 0.2808 36181TIP3 H165117 0.978 10.561 13.044 0.6827 -0.9324 2.2919 36181TIP3 H265118 0.931 10.467 12.935 0.1376 1.9115 -0.0311 36182TIP3 OH265119 9.111 2.616 0.524 -0.5304 -0.9083 -1.0842 36182TIP3 H165120 9.062 2.656 0.596 1.6534 0.5161 -0.2748 36182TIP3 H265121 9.082 2.663 0.446 -1.4167 -1.0148 -0.8254 36183TIP3 OH265122 1.389 4.607 12.440 -0.5640 0.0341 0.3908 36183TIP3 H165123 1.330 4.619 12.515 0.8728 -1.1565 1.7936 36183TIP3 H265124 1.400 4.512 12.433 0.0942 0.1743 -0.7082 36184TIP3 OH265125 3.120 8.291 11.064 0.0806 -0.0333 0.3701 36184TIP3 H165126 3.152 8.200 11.065 0.4247 0.0908 1.4490 36184TIP3 H265127 3.162 8.332 11.139 -3.8202 -0.2552 2.9360 36185TIP3 OH265128 6.450 1.314 4.112 -0.7348 -0.4904 -0.1903 36185TIP3 H165129 6.373 1.290 4.164 0.1210 -1.7995 0.5303 36185TIP3 H265130 6.418 1.314 4.021 -1.7634 -0.1962 0.1587 36186TIP3 OH265131 4.153 1.547 1.151 -0.6846 0.3891 -0.3622 36186TIP3 H165132 4.120 1.572 1.065 0.0428 -0.2514 -0.8450 36186TIP3 H265133 4.244 1.576 1.151 -0.4985 -0.1657 -0.0559 36187TIP3 OH265134 8.997 7.073 10.999 -0.8774 -0.0242 -0.2373 36187TIP3 H165135 9.000 7.151 10.943 -1.3789 0.5814 0.5611 36187TIP3 H265136 9.075 7.080 11.055 -1.3948 0.3769 0.4437 36188TIP3 OH265137 3.313 3.166 1.374 0.4751 0.1618 -0.1517 36188TIP3 H165138 3.325 3.255 1.343 1.1630 -0.5353 -2.0663 36188TIP3 H265139 3.223 3.144 1.350 -0.3243 0.8882 1.9577 36189TIP3 OH265140 2.194 0.095 11.503 -0.2486 -0.5237 0.1058 36189TIP3 H165141 2.100 0.112 11.516 -0.2943 -1.2336 0.7856 36189TIP3 H265142 2.231 0.182 11.486 -1.0798 -0.2773 -0.5464 36190TIP3 OH265143 8.187 3.950 0.700 -0.5761 0.1595 -0.3954 36190TIP3 H165144 8.168 3.958 0.793 -0.0063 -0.5394 -0.2184 36190TIP3 H265145 8.116 3.895 0.666 -0.3604 -0.2155 -0.2365 36191TIP3 OH265146 1.457 11.811 1.758 0.0407 0.8940 -0.0541 36191TIP3 H165147 1.519 11.813 1.832 -1.1788 -2.0882 1.2093 36191TIP3 H265148 1.484 11.736 1.706 -2.1637 -0.2073 0.2830 36192TIP3 OH265149 7.225 11.783 9.974 -0.1131 0.7488 -0.2370 36192TIP3 H165150 7.232 11.756 10.065 -0.0653 0.6625 -0.2666 36192TIP3 H265151 7.174 11.714 9.931 0.0274 0.6943 -0.3168 36193TIP3 OH265152 1.680 4.564 3.764 -0.2033 0.1585 -0.1590 36193TIP3 H165153 1.622 4.622 3.715 -1.6777 -1.4921 -0.4740 36193TIP3 H265154 1.665 4.585 3.856 -0.3332 0.6228 -0.2889 36194TIP3 OH265155 10.889 3.134 2.566 -0.6042 -0.3148 -0.2379 36194TIP3 H165156 10.917 3.181 2.488 -2.1523 -1.2643 -1.4306 36194TIP3 H265157 10.798 3.162 2.579 -1.1356 -1.9369 -0.2302 36195TIP3 OH265158 7.111 1.443 9.293 0.2643 -0.3498 -0.5192 36195TIP3 H165159 7.118 1.520 9.237 0.0309 0.5643 0.6558 36195TIP3 H265160 7.101 1.478 9.382 -2.8787 -1.6422 -0.2111 36196TIP3 OH265161 1.980 4.071 2.583 -0.1128 -0.4387 0.0427 36196TIP3 H165162 1.892 4.064 2.620 0.5634 -0.7272 1.6839 36196TIP3 H265163 1.971 4.134 2.512 -1.3955 0.5418 1.0168 36197TIP3 OH265164 5.748 1.183 8.788 -0.2400 0.3954 -0.4668 36197TIP3 H165165 5.785 1.139 8.712 0.8954 1.0841 -0.3331 36197TIP3 H265166 5.674 1.128 8.814 0.0971 -0.4934 -1.3351 36198TIP3 OH265167 7.873 11.275 4.921 0.2858 -0.1267 -0.3124 36198TIP3 H165168 7.818 11.352 4.932 1.0728 0.2773 0.9265 36198TIP3 H265169 7.831 11.208 4.976 0.0272 -0.3805 -0.8026 36199TIP3 OH265170 11.673 11.152 9.666 -0.1941 0.4886 -0.2429 36199TIP3 H165171 11.663 11.084 9.600 0.0781 -0.4333 0.6379 36199TIP3 H265172 11.755 11.130 9.711 -0.4803 0.9706 0.5371 36200TIP3 OH265173 8.841 0.625 1.201 0.3094 0.2636 -0.3899 36200TIP3 H165174 8.883 0.660 1.279 -0.4843 3.3157 -1.2225 36200TIP3 H265175 8.912 0.584 1.152 1.1214 -0.1326 1.0540 36201TIP3 OH265176 0.741 1.729 10.220 -0.0712 0.6043 0.6812 36201TIP3 H165177 0.730 1.815 10.180 2.6550 1.6600 1.9267 36201TIP3 H265178 0.709 1.668 10.154 -0.6691 2.4677 -0.8730 36202TIP3 OH265179 4.319 10.812 2.292 0.5675 -0.1933 0.3050 36202TIP3 H165180 4.373 10.885 2.324 0.5481 0.1274 -0.3694 36202TIP3 H265181 4.359 10.788 2.208 -0.9234 0.7517 -0.7464 36203TIP3 OH265182 8.672 4.994 4.588 0.3291 -0.2046 -0.0338 36203TIP3 H165183 8.609 5.011 4.658 -0.6463 -1.1510 -0.6501 36203TIP3 H265184 8.727 5.072 4.586 -1.5636 1.2084 -0.2618 36204TIP3 OH265185 10.837 5.478 12.034 0.3753 -0.0139 0.3864 36204TIP3 H165186 10.765 5.417 12.018 0.4342 0.0686 -0.2101 36204TIP3 H265187 10.913 5.422 12.048 0.5067 -0.0821 -0.5401 36205TIP3 OH265188 6.910 5.761 8.721 0.0435 0.2497 0.3698 36205TIP3 H165189 6.848 5.688 8.727 -0.0577 0.3031 0.0344 36205TIP3 H265190 6.932 5.765 8.627 -0.2317 0.8855 0.3341 36206TIP3 OH265191 11.399 10.746 1.067 0.7025 0.4741 -0.6073 36206TIP3 H165192 11.344 10.671 1.048 0.1686 0.8149 -0.4120 36206TIP3 H265193 11.484 10.723 1.029 0.8664 -0.6872 0.4220 36207TIP3 OH265194 3.550 1.980 1.927 -0.5954 0.1026 -0.2674 36207TIP3 H165195 3.615 2.027 1.979 -0.5139 -0.7116 0.3783 36207TIP3 H265196 3.508 1.921 1.989 -1.6178 0.2681 -0.7832 36208TIP3 OH265197 4.714 10.577 12.670 -0.2303 -0.4388 0.1484 36208TIP3 H165198 4.798 10.569 12.715 0.3852 2.3379 -0.3053 36208TIP3 H265199 4.736 10.590 12.578 -1.0701 0.9254 0.1024 36209TIP3 OH265200 10.179 7.943 10.236 -0.5218 -0.1324 0.3415 36209TIP3 H165201 10.113 7.990 10.287 -2.6460 -3.1161 0.6254 36209TIP3 H265202 10.129 7.878 10.186 2.1578 -3.2257 1.2791 36210TIP3 OH265203 4.655 7.691 10.252 -0.1677 -0.1037 0.1712 36210TIP3 H165204 4.745 7.688 10.221 0.1835 0.6396 1.0655 36210TIP3 H265205 4.650 7.771 10.305 -1.3222 -0.1886 0.2247 36211TIP3 OH265206 2.152 8.023 3.654 0.0857 0.5714 0.2115 36211TIP3 H165207 2.166 8.001 3.562 1.0159 1.1743 0.1929 36211TIP3 H265208 2.094 8.098 3.652 1.2850 1.5361 0.0213 36212TIP3 OH265209 10.627 5.381 10.159 -0.5442 0.4193 -0.3997 36212TIP3 H165210 10.536 5.363 10.132 -0.4653 -1.6625 0.5332 36212TIP3 H265211 10.648 5.312 10.221 2.0808 0.1546 -1.4375 36213TIP3 OH265212 2.441 9.309 12.270 0.0669 -0.9285 0.8949 36213TIP3 H165213 2.400 9.228 12.242 -0.1340 -0.8215 0.8807 36213TIP3 H265214 2.475 9.348 12.189 3.7858 -2.9494 1.2666 36214TIP3 OH265215 9.117 0.498 4.888 -0.0865 0.0204 -0.0862 36214TIP3 H165216 9.032 0.455 4.893 -0.1284 -0.0921 -1.5326 36214TIP3 H265217 9.098 0.589 4.867 0.1768 -0.3039 -1.8642 36215TIP3 OH265218 3.948 8.885 11.695 -0.7318 -0.1352 0.0829 36215TIP3 H165219 3.989 8.950 11.753 -0.2126 1.5702 -2.0657 36215TIP3 H265220 3.976 8.911 11.607 -2.0900 -2.1770 -1.0124 36216TIP3 OH265221 1.803 3.069 12.918 -0.1095 -0.3384 0.1362 36216TIP3 H165222 1.821 3.125 12.993 -0.8660 1.6131 -1.0641 36216TIP3 H265223 1.890 3.042 12.888 0.2835 0.2520 0.7049 36217TIP3 OH265224 4.578 8.085 1.582 -0.3286 -0.5563 0.8031 36217TIP3 H165225 4.587 8.001 1.536 -0.9753 -0.5300 0.6113 36217TIP3 H265226 4.656 8.091 1.637 -0.0562 -1.0770 0.4834 36218TIP3 OH265227 6.208 7.084 8.971 -0.2058 -0.0548 -0.2853 36218TIP3 H165228 6.262 7.156 8.938 -0.1643 -0.5835 -1.4254 36218TIP3 H265229 6.130 7.127 9.006 0.0212 0.5811 -0.5440 36219TIP3 OH265230 2.908 2.378 10.201 -0.4133 -0.2106 -0.5744 36219TIP3 H165231 2.815 2.386 10.178 -0.4262 0.4474 -0.3080 36219TIP3 H265232 2.914 2.415 10.289 -0.1140 -1.4138 -0.0580 36220TIP3 OH265233 5.092 6.996 2.850 0.2998 -0.4309 0.4578 36220TIP3 H165234 5.117 7.077 2.806 2.6225 0.1677 2.6084 36220TIP3 H265235 5.000 7.007 2.873 -0.0195 0.6184 -1.2282 36221TIP3 OH265236 1.844 3.784 9.768 -0.5688 -0.0202 0.6756 36221TIP3 H165237 1.907 3.743 9.827 0.1283 -2.1007 -1.3822 36221TIP3 H265238 1.848 3.877 9.790 0.7464 -0.5224 2.8428 36222TIP3 OH265239 5.491 7.077 0.706 -0.4101 0.2895 -0.3621 36222TIP3 H165240 5.498 7.147 0.771 0.1955 -0.7023 0.6866 36222TIP3 H265241 5.424 7.019 0.740 -0.4333 0.0105 -0.8761 36223TIP3 OH265242 1.731 4.578 4.479 0.0675 -0.4826 0.0159 36223TIP3 H165243 1.719 4.575 4.573 -0.3318 0.1716 -0.0079 36223TIP3 H265244 1.691 4.497 4.446 -0.9052 -0.1281 0.2925 36224TIP3 OH265245 2.197 5.666 11.936 -0.0868 0.4299 0.1393 36224TIP3 H165246 2.218 5.694 12.025 -0.5595 0.3348 0.2802 36224TIP3 H265247 2.268 5.703 11.882 -0.1006 0.9524 0.4761 36225TIP3 OH265248 5.214 10.214 5.017 -0.4809 -0.0277 -0.3682 36225TIP3 H165249 5.164 10.210 5.098 -0.0701 -0.3265 -0.1271 36225TIP3 H265250 5.152 10.247 4.952 -1.6415 -2.3281 -0.5586 36226TIP3 OH265251 9.926 9.921 2.259 0.3183 -0.4653 0.0978 36226TIP3 H165252 9.854 9.864 2.232 0.5143 -0.7274 0.1265 36226TIP3 H265253 10.004 9.883 2.218 0.2717 0.4936 -0.9094 36227TIP3 OH265254 1.308 7.696 13.213 0.2017 0.8429 0.0863 36227TIP3 H165255 1.219 7.718 13.184 -0.4563 -0.3241 1.1205 36227TIP3 H265256 1.360 7.700 13.133 -1.0507 0.2785 -0.7961 36228TIP3 OH265257 6.729 2.943 3.632 -0.1297 -0.3281 0.5912 36228TIP3 H165258 6.749 2.998 3.707 -0.8992 -0.4146 0.8731 36228TIP3 H265259 6.673 2.996 3.577 -1.4927 -1.0578 1.2272 36229TIP3 OH265260 0.649 6.419 8.424 -0.2057 0.3493 0.8487 36229TIP3 H165261 0.596 6.472 8.364 -1.4618 0.1058 1.7038 36229TIP3 H265262 0.623 6.448 8.511 0.1199 -0.7006 1.3145 36230TIP3 OH265263 9.212 0.667 12.925 -0.3256 0.6872 0.1888 36230TIP3 H165264 9.210 0.640 13.017 -0.8759 -0.8452 -0.2320 36230TIP3 H265265 9.123 0.697 12.907 -1.2657 -2.2490 -0.6686 36231TIP3 OH265266 0.628 4.566 3.945 -0.3596 -0.0619 0.2781 36231TIP3 H165267 0.560 4.513 3.986 -1.7353 0.9115 -0.6614 36231TIP3 H265268 0.614 4.555 3.851 -2.5022 3.9987 -0.0874 36232TIP3 OH265269 8.338 10.510 12.636 -0.0925 0.2469 0.1387 36232TIP3 H165270 8.425 10.547 12.619 -0.6465 0.5525 -2.3561 36232TIP3 H265271 8.278 10.579 12.609 -1.1203 -0.8986 -0.5788 36233TIP3 OH265272 6.124 3.401 2.130 0.0499 -0.6432 -0.4399 36233TIP3 H165273 6.146 3.425 2.040 0.0158 -0.4081 -0.3847 36233TIP3 H265274 6.144 3.479 2.182 -0.3129 -0.6393 -0.3014 36234TIP3 OH265275 3.318 5.919 1.805 -0.0344 0.2293 -0.2039 36234TIP3 H165276 3.226 5.931 1.826 0.2206 1.0071 0.5151 36234TIP3 H265277 3.364 5.932 1.888 0.8179 1.2178 -0.8074 36235TIP3 OH265278 9.485 0.978 9.409 -0.1258 0.0641 -0.6846 36235TIP3 H165279 9.460 0.984 9.317 -0.5604 -1.2912 -0.6775 36235TIP3 H265280 9.458 0.891 9.435 -0.2035 0.5084 0.7992 36236TIP3 OH265281 3.911 8.362 4.191 0.0794 -0.2064 -0.2937 36236TIP3 H165282 3.958 8.408 4.261 -0.5583 -2.4536 1.7520 36236TIP3 H265283 3.968 8.290 4.167 -2.0464 -2.9595 2.2029 36237TIP3 OH265284 3.306 8.116 10.188 0.9262 -0.2572 0.3103 36237TIP3 H165285 3.306 8.038 10.133 -1.4090 -1.1244 1.4301 36237TIP3 H265286 3.375 8.100 10.253 1.7002 -0.5248 -0.5546 36238TIP3 OH265287 6.976 1.516 2.106 0.0250 0.0827 -0.5479 36238TIP3 H165288 6.958 1.478 2.020 0.1867 -1.5445 0.0963 36238TIP3 H265289 6.897 1.565 2.128 -0.1940 0.1453 -1.4220 36239TIP3 OH265290 9.848 11.401 0.930 0.4982 -0.3819 -0.3320 36239TIP3 H165291 9.773 11.437 0.977 0.5933 -0.3905 -0.1731 36239TIP3 H265292 9.897 11.352 0.996 1.2015 0.4782 -0.2051 36240TIP3 OH265293 2.686 8.688 0.890 -0.2222 0.3504 0.1380 36240TIP3 H165294 2.594 8.678 0.915 0.0832 0.9956 1.6614 36240TIP3 H265295 2.698 8.783 0.883 -0.1007 0.2138 -1.8786 36241TIP3 OH265296 6.740 9.435 1.245 0.0230 -0.3260 0.5375 36241TIP3 H165297 6.648 9.427 1.270 -0.2395 -0.1875 -0.3541 36241TIP3 H265298 6.785 9.368 1.297 -0.6603 -0.7688 0.5767 36242TIP3 OH265299 6.639 4.745 12.132 -0.0066 0.3855 0.2611 36242TIP3 H165300 6.592 4.661 12.132 0.0405 0.3541 -0.6317 36242TIP3 H265301 6.713 4.731 12.073 0.2306 0.9365 0.4231 36243TIP3 OH265302 6.962 10.349 2.292 -0.3497 0.2402 0.2084 36243TIP3 H165303 6.958 10.354 2.197 0.4461 -1.2609 0.0570 36243TIP3 H265304 7.040 10.400 2.315 0.5878 -0.9871 -0.1462 36244TIP3 OH265305 2.425 7.998 12.732 0.2179 -0.0884 0.6074 36244TIP3 H165306 2.499 8.035 12.683 -0.2238 1.8268 1.2811 36244TIP3 H265307 2.441 8.023 12.823 -0.2823 -1.3673 1.0677 36245TIP3 OH265308 8.115 0.125 9.839 0.6952 0.2081 0.0614 36245TIP3 H165309 8.027 0.121 9.874 0.1814 1.4138 -0.9992 36245TIP3 H265310 8.105 0.104 9.746 1.9714 -2.6383 0.4409 36246TIP3 OH265311 9.073 6.660 8.489 0.0982 0.9578 0.4006 36246TIP3 H165312 9.095 6.662 8.583 2.2626 0.4079 -0.0367 36246TIP3 H265313 9.157 6.672 8.445 -0.8327 0.8151 -1.4835 36247TIP3 OH265314 5.388 9.680 4.812 -0.8034 0.0916 -0.7068 36247TIP3 H165315 5.294 9.674 4.830 -0.9783 0.9498 -1.2970 36247TIP3 H265316 5.414 9.763 4.851 -1.0214 1.6084 -3.4963 36248TIP3 OH265317 0.744 10.366 11.121 0.4550 0.6118 0.3437 36248TIP3 H165318 0.700 10.283 11.100 1.1615 -0.0941 1.5524 36248TIP3 H265319 0.675 10.432 11.118 -1.1235 -0.6855 3.8201 36249TIP3 OH265320 7.229 3.306 10.411 0.2522 0.0378 0.1989 36249TIP3 H165321 7.285 3.292 10.334 -1.2408 0.7693 -1.0773 36249TIP3 H265322 7.162 3.237 10.405 -0.9279 1.1734 -0.2092 36250TIP3 OH265323 9.950 4.452 0.211 0.4707 -0.0803 0.2460 36250TIP3 H165324 9.957 4.373 0.158 0.2186 -0.4587 0.7631 36250TIP3 H265325 9.969 4.422 0.300 -0.9901 0.1746 0.6604 36251TIP3 OH265326 4.856 3.932 9.920 0.2945 0.1009 0.2471 36251TIP3 H165327 4.785 3.919 9.984 0.4682 -2.4786 0.0107 36251TIP3 H265328 4.931 3.885 9.958 0.9025 -0.0372 -1.0883 36252TIP3 OH265329 2.476 7.073 3.132 -0.0564 0.5738 0.1971 36252TIP3 H165330 2.479 7.147 3.071 -1.5019 -0.2115 -0.8909 36252TIP3 H265331 2.494 7.112 3.217 0.6756 1.9282 -0.5365 36253TIP3 OH265332 1.278 5.527 9.733 0.2957 0.5733 -0.1557 36253TIP3 H165333 1.347 5.464 9.715 -0.0033 -0.0827 0.9411 36253TIP3 H265334 1.296 5.559 9.821 -0.6360 0.5925 0.0428 36254TIP3 OH265335 5.020 0.325 12.715 -0.5709 0.3638 -0.5615 36254TIP3 H165336 5.002 0.271 12.639 2.1726 -1.1461 -0.2756 36254TIP3 H265337 5.005 0.267 12.790 2.2565 -0.0775 -0.2421 36255TIP3 OH265338 6.260 10.159 3.141 -0.1249 -0.3188 -0.0895 36255TIP3 H165339 6.354 10.159 3.128 -0.0307 -1.2879 0.4230 36255TIP3 H265340 6.223 10.191 3.059 0.6927 1.7206 0.3078 36256TIP3 OH265341 1.827 1.332 10.630 -0.0356 0.0516 -0.1759 36256TIP3 H165342 1.891 1.392 10.666 -0.0149 -1.0290 1.6999 36256TIP3 H265343 1.877 1.252 10.612 0.0040 0.5896 -2.9174 36257TIP3 OH265344 5.518 1.328 0.250 0.0293 -0.0198 0.0640 36257TIP3 H165345 5.434 1.355 0.213 -0.6661 -0.7848 1.0494 36257TIP3 H265346 5.576 1.403 0.233 -1.2022 1.0909 0.5672 36258TIP3 OH265347 10.081 4.229 4.077 -0.2580 0.3847 0.4625 36258TIP3 H165348 10.092 4.215 3.983 2.2890 2.4467 0.3361 36258TIP3 H265349 10.053 4.321 4.084 -0.7869 0.1454 1.7181 36259TIP3 OH265350 10.617 11.255 3.468 0.4432 0.1812 -0.0481 36259TIP3 H165351 10.627 11.307 3.548 0.1210 0.6712 -0.3234 36259TIP3 H265352 10.659 11.171 3.489 0.9533 0.5393 0.4090 36260TIP3 OH265353 0.959 5.789 9.840 0.0441 0.2015 0.0472 36260TIP3 H165354 0.961 5.765 9.747 -1.7687 0.4276 -0.0913 36260TIP3 H265355 1.019 5.728 9.882 1.1374 0.2958 -1.3010 36261TIP3 OH265356 2.894 9.645 12.388 0.4540 -0.2911 0.1805 36261TIP3 H165357 2.847 9.598 12.319 0.7274 -0.8738 0.3867 36261TIP3 H265358 2.837 9.719 12.410 -1.2472 -1.9562 1.6754 36262TIP3 OH265359 3.967 1.521 12.582 -0.0080 0.3101 -0.7974 36262TIP3 H165360 3.993 1.605 12.546 1.1402 0.1665 -0.3308 36262TIP3 H265361 4.028 1.505 12.654 0.4831 -1.4084 -1.5369 36263TIP3 OH265362 10.362 9.361 2.237 -0.6007 -0.0256 0.1323 36263TIP3 H165363 10.278 9.334 2.198 -0.9496 -0.0291 0.8729 36263TIP3 H265364 10.345 9.448 2.273 0.4058 1.0478 -1.8476 36264TIP3 OH265365 0.610 6.843 8.675 0.0383 -0.4936 0.2088 36264TIP3 H165366 0.570 6.912 8.622 0.5515 -1.2758 -1.2453 36264TIP3 H265367 0.689 6.884 8.712 -0.7714 0.3160 1.1241 36265TIP3 OH265368 0.501 0.669 11.457 -0.5737 -0.1184 -0.3450 36265TIP3 H165369 0.410 0.689 11.480 -0.2524 0.0288 0.8894 36265TIP3 H265370 0.496 0.630 11.370 -1.9316 -1.0532 0.1211 36266TIP3 OH265371 8.272 0.844 0.104 0.3570 -0.0448 -0.6053 36266TIP3 H165372 8.335 0.795 0.157 1.2419 1.4855 -0.1659 36266TIP3 H265373 8.326 0.890 0.039 -0.4486 0.2189 -1.0944 36267TIP3 OH265374 7.699 7.301 12.793 -0.1449 -0.0842 0.5784 36267TIP3 H165375 7.745 7.217 12.795 0.8403 0.2105 -2.6913 36267TIP3 H265376 7.607 7.279 12.800 0.1873 -1.2051 1.8475 36268TIP3 OH265377 5.309 9.291 0.781 0.2883 0.4340 0.0132 36268TIP3 H165378 5.373 9.225 0.755 -1.7187 -2.1047 1.1744 36268TIP3 H265379 5.225 9.245 0.781 -0.9281 2.3531 3.0630 36269TIP3 OH265380 5.334 7.941 10.594 -0.5041 0.4327 -0.8856 36269TIP3 H165381 5.338 7.855 10.636 0.9373 1.4022 1.1182 36269TIP3 H265382 5.414 7.947 10.543 -0.5310 0.6458 -0.9042 36270TIP3 OH265383 0.112 1.384 10.335 -0.4115 -0.3080 -0.3424 36270TIP3 H165384 0.206 1.371 10.345 -0.5146 -2.4068 -1.5771 36270TIP3 H265385 0.099 1.398 10.241 -1.2377 1.3275 -0.0322 36271TIP3 OH265386 7.984 0.920 0.135 0.2980 0.1238 -0.2808 36271TIP3 H165387 7.945 0.847 0.182 -1.7381 2.3092 1.7164 36271TIP3 H265388 8.078 0.906 0.142 -0.0080 -1.5015 1.3546 36272TIP3 OH265389 9.465 5.143 2.536 -0.0127 -0.0792 0.4080 36272TIP3 H165390 9.435 5.234 2.538 0.1618 -0.0174 0.2183 36272TIP3 H265391 9.482 5.126 2.444 -1.4393 -0.7656 0.2495 36273TIP3 OH265392 2.384 5.075 9.497 -0.4352 -0.3022 -0.5194 36273TIP3 H165393 2.467 5.101 9.458 -0.8015 0.7665 -0.6379 36273TIP3 H265394 2.369 4.985 9.467 0.6662 -0.5039 -0.4872 36274TIP3 OH265395 3.658 0.864 12.745 0.0978 -0.0305 -0.5082 36274TIP3 H165396 3.565 0.876 12.761 -0.0524 0.4124 -1.6524 36274TIP3 H265397 3.699 0.945 12.774 -0.0074 0.2114 -1.0280 36275TIP3 OH265398 1.762 10.548 9.855 0.2324 0.3431 0.4019 36275TIP3 H165399 1.830 10.561 9.921 0.1939 0.0287 0.5029 36275TIP3 H265400 1.808 10.554 9.772 0.5100 -0.5691 0.4796 36276TIP3 OH265401 4.349 5.891 13.068 0.2429 0.7725 -0.1783 36276TIP3 H165402 4.405 5.813 13.064 0.6206 1.0077 0.3094 36276TIP3 H265403 4.296 5.887 12.988 1.2302 0.7457 -0.8546 36277TIP3 OH265404 3.244 8.019 0.552 -0.3334 -0.1805 0.5646 36277TIP3 H165405 3.172 8.074 0.581 0.0385 1.2333 -1.0027 36277TIP3 H265406 3.323 8.070 0.571 0.0273 -0.2020 -0.7278 36278TIP3 OH265407 2.391 5.162 5.077 -0.0862 -0.1177 -0.0442 36278TIP3 H165408 2.377 5.079 5.122 1.0276 -0.2705 0.0666 36278TIP3 H265409 2.479 5.153 5.038 -0.2676 0.7134 -0.6754 36279TIP3 OH265410 6.311 6.555 11.506 0.2304 -0.8896 0.2311 36279TIP3 H165411 6.317 6.635 11.454 0.1431 -1.6721 -1.0396 36279TIP3 H265412 6.222 6.554 11.539 0.8055 0.5375 2.0014 36280TIP3 OH265413 8.655 1.604 9.762 -0.7580 0.0483 0.3632 36280TIP3 H165414 8.625 1.666 9.829 0.0199 1.2580 -0.3606 36280TIP3 H265415 8.595 1.618 9.689 0.4944 1.3028 -0.4790 36281TIP3 OH265416 7.551 5.117 9.232 0.0541 0.4653 0.1233 36281TIP3 H165417 7.517 5.173 9.302 1.1380 0.8583 0.3537 36281TIP3 H265418 7.644 5.139 9.227 -0.2442 1.5270 -2.4233 36282TIP3 OH265419 8.994 4.143 4.466 0.0190 0.8847 0.0156 36282TIP3 H165420 8.974 4.061 4.422 0.4827 2.1138 -2.7404 36282TIP3 H265421 9.058 4.120 4.533 -0.7058 -1.1259 0.0698 36283TIP3 OH265422 11.219 0.650 2.049 -0.5622 0.3260 -0.1635 36283TIP3 H165423 11.248 0.560 2.060 0.1512 0.3199 -1.8852 36283TIP3 H265424 11.186 0.675 2.136 -0.2735 -1.3931 0.4769 36284TIP3 OH265425 6.684 10.448 0.375 -0.4825 0.3442 -0.1446 36284TIP3 H165426 6.747 10.402 0.319 1.0685 2.0162 0.1393 36284TIP3 H265427 6.703 10.415 0.463 -0.8158 0.0136 -0.1898 36285TIP3 OH265428 1.094 10.540 10.782 0.9011 0.2999 -0.5625 36285TIP3 H165429 1.109 10.625 10.741 0.3780 0.6570 -0.0222 36285TIP3 H265430 1.169 10.487 10.756 1.3837 1.0212 -0.6435 36286TIP3 OH265431 9.915 2.136 0.584 -0.1525 0.0896 0.2314 36286TIP3 H165432 9.846 2.158 0.522 0.6154 0.8149 -0.3881 36286TIP3 H265433 9.947 2.051 0.555 -2.0114 -1.1769 1.6431 36287TIP3 OH265434 0.791 3.659 0.580 -0.0556 -0.1392 0.0913 36287TIP3 H165435 0.803 3.750 0.557 0.1209 0.0170 0.7658 36287TIP3 H265436 0.808 3.656 0.675 -0.8933 -0.7155 0.2288 36288TIP3 OH265437 11.653 4.666 0.949 0.3497 -0.2363 -0.2310 36288TIP3 H165438 11.681 4.634 1.034 -0.3984 0.3616 0.2585 36288TIP3 H265439 11.591 4.600 0.917 -0.6696 0.3472 0.4684 36289TIP3 OH265440 6.126 2.580 10.199 -0.0384 -0.0360 -0.1311 36289TIP3 H165441 6.072 2.547 10.127 1.0104 -0.4768 -0.7447 36289TIP3 H265442 6.104 2.673 10.205 1.2141 0.4764 -2.3307 36290TIP3 OH265443 5.031 11.099 1.529 -0.3938 -0.2841 0.8081 36290TIP3 H165444 4.948 11.144 1.541 -0.5711 -0.2910 -0.2886 36290TIP3 H265445 5.071 11.098 1.617 -0.5288 1.6993 0.9466 36291TIP3 OH265446 8.583 1.492 2.378 0.3433 0.6859 -0.1395 36291TIP3 H165447 8.603 1.530 2.293 0.4704 0.8821 -0.0227 36291TIP3 H265448 8.488 1.498 2.385 0.4912 2.7796 0.7024 36292TIP3 OH265449 8.218 10.838 9.653 0.5065 -0.0924 -0.5120 36292TIP3 H165450 8.249 10.777 9.720 -1.1722 -1.1619 -0.6497 36292TIP3 H265451 8.281 10.830 9.582 1.3382 -0.2542 0.2190 36293TIP3 OH265452 3.321 2.299 10.941 0.5887 -0.4147 -0.2993 36293TIP3 H165453 3.351 2.256 10.861 0.8848 -0.2176 -0.2988 36293TIP3 H265454 3.229 2.318 10.926 0.4108 -1.2000 -0.2358 36294TIP3 OH265455 4.674 10.834 9.557 0.1192 0.5869 0.2852 36294TIP3 H165456 4.685 10.860 9.465 0.3457 1.5902 0.5933 36294TIP3 H265457 4.602 10.771 9.555 -0.5064 1.3080 -0.4622 36295TIP3 OH265458 4.243 6.668 4.335 -0.1617 -0.4745 -0.1216 36295TIP3 H165459 4.336 6.664 4.313 -0.5177 -0.1641 -1.7920 36295TIP3 H265460 4.241 6.692 4.428 1.4160 -0.2877 -0.1199 36296TIP3 OH265461 11.203 11.358 4.254 0.2889 -0.2904 0.1349 36296TIP3 H165462 11.224 11.421 4.324 -0.6013 -1.5437 1.5967 36296TIP3 H265463 11.282 11.355 4.200 0.5686 1.6044 0.3682 36297TIP3 OH265464 7.099 11.226 3.212 -0.6195 0.0061 0.0835 36297TIP3 H165465 7.065 11.145 3.249 0.0613 -0.4219 -0.2301 36297TIP3 H265466 7.118 11.205 3.120 -1.2932 0.7698 -0.2485 36298TIP3 OH265467 3.868 4.226 11.645 0.0868 0.2391 -0.0809 36298TIP3 H165468 3.786 4.242 11.691 -0.3475 1.1100 -1.1328 36298TIP3 H265469 3.842 4.202 11.556 0.9276 -0.9389 -0.0373 36299TIP3 OH265470 8.161 0.740 12.614 -0.1658 -0.3433 -0.3661 36299TIP3 H165471 8.159 0.647 12.637 -0.9558 -0.2661 -0.1072 36299TIP3 H265472 8.121 0.743 12.527 -1.8599 -0.0520 0.3736 36300TIP3 OH265473 5.874 7.846 9.921 -0.6652 -0.7597 0.0481 36300TIP3 H165474 5.923 7.778 9.968 0.7427 1.5139 2.1594 36300TIP3 H265475 5.923 7.926 9.939 -2.0031 0.7872 -2.6789 36301TIP3 OH265476 11.547 11.363 9.073 -0.8099 -0.1127 0.2486 36301TIP3 H165477 11.552 11.423 8.998 -0.9599 0.4292 0.6635 36301TIP3 H265478 11.610 11.398 9.136 0.5302 -1.5063 -0.2628 36302TIP3 OH265479 7.800 10.483 11.786 -0.3441 -0.1544 -0.0888 36302TIP3 H165480 7.774 10.426 11.714 -1.8865 -0.3238 0.5590 36302TIP3 H265481 7.753 10.448 11.862 -0.2398 1.1441 0.5976 36303TIP3 OH265482 10.602 3.875 11.379 -0.0284 -0.8042 -0.7067 36303TIP3 H165483 10.551 3.795 11.392 1.9554 -1.8531 1.3189 36303TIP3 H265484 10.554 3.942 11.428 -0.8294 -1.1292 -1.0330 36304TIP3 OH265485 8.261 2.342 3.030 0.8869 -0.4817 -0.0227 36304TIP3 H165486 8.181 2.295 3.004 -0.9665 2.2540 0.3338 36304TIP3 H265487 8.297 2.374 2.948 2.3444 -2.6132 -0.3036 36305TIP3 OH265488 2.289 1.170 11.357 -0.5659 0.0145 -0.2777 36305TIP3 H165489 2.261 1.136 11.272 -1.1432 -1.2869 0.3899 36305TIP3 H265490 2.383 1.184 11.348 -0.6006 -0.2171 -1.0867 36306TIP3 OH265491 5.138 2.822 8.622 0.3337 0.5168 0.1251 36306TIP3 H165492 5.043 2.825 8.634 0.2248 -1.3248 0.0325 36306TIP3 H265493 5.173 2.875 8.694 -0.7412 0.8676 0.4135 36307TIP3 OH265494 6.868 10.570 3.852 -0.1715 -0.2482 -0.4090 36307TIP3 H165495 6.840 10.501 3.792 0.1070 0.0430 -0.8825 36307TIP3 H265496 6.963 10.558 3.859 0.0131 0.6505 -1.2281 36308TIP3 OH265497 8.417 9.561 1.197 -0.1254 -0.5051 -0.3905 36308TIP3 H165498 8.375 9.646 1.180 -0.5889 -0.8357 -0.9413 36308TIP3 H265499 8.351 9.497 1.171 0.3801 -1.0361 -0.3706 36309TIP3 OH265500 10.691 1.244 13.176 -0.0820 -0.6112 -0.4814 36309TIP3 H165501 10.695 1.288 13.091 -0.8198 -0.8957 -0.6645 36309TIP3 H265502 10.782 1.220 13.194 0.1749 0.0043 -0.8915 36310TIP3 OH265503 4.602 5.976 10.262 0.4958 -0.0862 -0.4840 36310TIP3 H165504 4.582 6.043 10.197 -0.4330 0.0253 -0.0953 36310TIP3 H265505 4.529 5.914 10.258 0.6882 -0.3642 0.0766 36311TIP3 OH265506 6.817 7.083 10.764 0.7070 -0.6854 0.1370 36311TIP3 H165507 6.741 7.037 10.730 -0.5030 0.4394 1.1783 36311TIP3 H265508 6.853 7.024 10.830 0.5321 -1.0711 -0.1055 36312TIP3 OH265509 5.465 5.657 4.950 -0.0293 -0.6781 -0.4862 36312TIP3 H165510 5.487 5.585 5.008 -1.0882 -0.7901 -0.1965 36312TIP3 H265511 5.527 5.726 4.972 0.3467 -1.1497 -0.0686 36313TIP3 OH265512 5.338 5.893 10.933 -0.5237 0.4558 0.2285 36313TIP3 H165513 5.295 5.809 10.948 1.3791 -0.8695 -1.2591 36313TIP3 H265514 5.276 5.943 10.880 -1.4393 -0.2392 0.6317 36314TIP3 OH265515 1.823 9.574 12.574 0.0141 -0.3882 -0.3439 36314TIP3 H165516 1.866 9.573 12.489 0.4762 -1.2771 -0.1049 36314TIP3 H265517 1.748 9.515 12.564 0.4261 -0.9931 0.0348 36315TIP3 OH265518 11.332 8.098 0.311 -0.0826 -0.2674 0.8973 36315TIP3 H165519 11.421 8.109 0.345 0.1811 1.5160 -0.1721 36315TIP3 H265520 11.344 8.095 0.216 -1.1529 -0.1407 0.7506 36316TIP3 OH265521 0.156 7.922 11.216 -0.2544 0.3465 -0.5894 36316TIP3 H165522 0.235 7.976 11.209 -0.7504 0.8559 -2.9823 36316TIP3 H265523 0.084 7.984 11.219 -0.7016 -0.1339 -1.0975 36317TIP3 OH265524 10.969 5.944 10.221 0.2175 -0.3955 0.1372 36317TIP3 H165525 10.989 5.871 10.163 0.5380 0.4495 -0.8351 36317TIP3 H265526 11.009 5.920 10.305 0.1836 -1.3959 -0.1245 36318TIP3 OH265527 10.838 3.357 12.052 0.3992 -0.0013 -0.9320 36318TIP3 H165528 10.886 3.390 11.976 1.4671 3.4284 1.0093 36318TIP3 H265529 10.768 3.420 12.066 0.5461 -0.2281 1.1825 36319TIP3 OH265530 3.972 6.792 12.241 0.2142 -0.0306 -0.3681 36319TIP3 H165531 3.971 6.873 12.292 1.3556 -0.2109 -0.0169 36319TIP3 H265532 4.040 6.739 12.282 -0.0074 -0.8677 -1.0513 36320TIP3 OH265533 3.910 3.890 9.655 -0.1382 0.0066 -0.1914 36320TIP3 H165534 3.915 3.953 9.583 -0.0365 -0.3213 -0.4705 36320TIP3 H265535 3.923 3.943 9.734 -1.3086 0.5411 -0.3396 36321TIP3 OH265536 0.984 2.913 0.853 -0.0546 0.0607 -0.2132 36321TIP3 H165537 0.999 2.837 0.909 -1.2335 -0.0793 -0.0586 36321TIP3 H265538 1.016 2.886 0.767 2.3711 0.5040 0.4628 36322TIP3 OH265539 2.066 2.142 13.029 -0.3455 0.2801 0.8195 36322TIP3 H165540 2.060 2.106 13.118 0.6337 -1.4849 0.2156 36322TIP3 H265541 2.001 2.094 12.979 0.1927 0.1343 0.2460 36323TIP3 OH265542 3.486 5.301 2.154 -0.0157 -0.4246 -0.0440 36323TIP3 H165543 3.465 5.231 2.215 0.7362 -0.7495 -0.1449 36323TIP3 H265544 3.580 5.291 2.138 0.1100 0.6420 -0.0156 36324TIP3 OH265545 7.699 1.018 1.952 -0.2479 -0.7611 -0.2017 36324TIP3 H165546 7.720 1.068 1.873 -0.0441 -1.2302 -0.4558 36324TIP3 H265547 7.677 1.083 2.018 0.8078 -0.3006 -0.2884 36325TIP3 OH265548 5.900 1.523 1.958 0.2865 -0.4461 -0.0911 36325TIP3 H165549 5.850 1.597 1.925 -0.0142 -1.0444 -1.0128 36325TIP3 H265550 5.980 1.561 1.994 0.5240 0.2356 -1.3190 36326TIP3 OH265551 10.395 2.046 11.024 -0.0724 0.7435 0.6777 36326TIP3 H165552 10.482 2.055 10.986 -0.1722 2.6125 0.7940 36326TIP3 H265553 10.338 2.028 10.950 0.2375 0.7119 0.4433 36327TIP3 OH265554 10.094 3.118 11.657 0.1661 0.0962 0.5864 36327TIP3 H165555 10.042 3.111 11.738 -1.3327 -0.0564 -0.3572 36327TIP3 H265556 10.138 3.034 11.649 0.2071 0.0560 1.1516 36328TIP3 OH265557 11.435 9.679 12.551 0.3122 0.3455 0.0420 36328TIP3 H165558 11.359 9.673 12.493 0.7684 0.4275 -0.5766 36328TIP3 H265559 11.431 9.600 12.605 -0.4525 0.5634 0.3248 36329TIP3 OH265560 7.927 9.769 3.846 -0.8626 0.9211 0.2796 36329TIP3 H165561 7.952 9.744 3.757 -1.8979 1.1968 -0.1018 36329TIP3 H265562 7.933 9.688 3.896 -2.3789 0.2558 -0.5380 36330TIP3 OH265563 5.744 1.791 3.889 -0.3634 -0.3232 0.4580 36330TIP3 H165564 5.826 1.750 3.859 0.2777 0.9509 0.3922 36330TIP3 H265565 5.711 1.731 3.956 0.1844 -1.2804 -0.1003 36331TIP3 OH265566 8.129 3.346 11.317 -0.0162 0.1747 -0.3461 36331TIP3 H165567 8.205 3.368 11.264 -0.4988 0.0300 -1.1135 36331TIP3 H265568 8.163 3.290 11.387 0.8486 1.4590 0.3040 36332TIP3 OH265569 5.678 5.502 2.104 0.1939 -0.1561 -0.0638 36332TIP3 H165570 5.602 5.482 2.049 -0.5848 0.9057 0.5866 36332TIP3 H265571 5.709 5.587 2.073 0.2218 0.0894 0.6133 36333TIP3 OH265572 8.677 10.539 3.814 -0.1344 0.3448 0.2453 36333TIP3 H165573 8.740 10.579 3.874 0.3799 1.3709 -0.9172 36333TIP3 H265574 8.701 10.447 3.810 1.0093 0.6338 0.1910 36334TIP3 OH265575 8.339 0.359 3.532 -0.0000 -0.7986 0.5810 36334TIP3 H165576 8.317 0.330 3.620 0.4529 0.0301 0.9710 36334TIP3 H265577 8.255 0.358 3.485 -0.2646 -1.0901 1.0500 36335TIP3 OH265578 11.517 5.082 1.470 0.1081 -0.2689 -0.5950 36335TIP3 H165579 11.489 5.108 1.382 0.7305 0.8377 -0.4860 36335TIP3 H265580 11.464 5.136 1.529 0.5103 -0.1632 -0.3239 36336TIP3 OH265581 1.400 9.898 12.169 0.2619 -0.3266 0.1725 36336TIP3 H165582 1.458 9.974 12.184 0.8303 -0.5969 -0.6017 36336TIP3 H265583 1.318 9.937 12.138 0.5732 -0.0253 -0.2904 36337TIP3 OH265584 10.322 3.175 3.515 -0.0467 0.2550 -0.4861 36337TIP3 H165585 10.322 3.138 3.426 -1.0508 -0.3880 -0.2255 36337TIP3 H265586 10.234 3.160 3.548 0.2150 0.7992 0.5063 36338TIP3 OH265587 7.727 2.157 2.773 -0.6977 0.8000 0.0449 36338TIP3 H165588 7.713 2.155 2.868 -0.1496 1.5470 0.1568 36338TIP3 H265589 7.702 2.246 2.748 0.7947 1.1619 -0.2310 36339TIP3 OH265590 1.862 10.957 3.503 -0.4312 -0.2988 0.0879 36339TIP3 H165591 1.851 10.929 3.413 -1.3863 -1.2045 0.4714 36339TIP3 H265592 1.835 10.882 3.556 1.3327 -0.2369 1.1394 36340TIP3 OH265593 6.034 9.378 11.655 0.4093 0.4400 -0.2774 36340TIP3 H165594 6.012 9.471 11.649 -1.5506 -0.0717 -3.7863 36340TIP3 H265595 5.969 9.342 11.715 1.5242 1.3334 1.5519 36341TIP3 OH265596 10.578 8.271 12.140 0.0354 0.3238 0.0363 36341TIP3 H165597 10.667 8.242 12.122 0.1572 0.6851 0.0531 36341TIP3 H265598 10.554 8.323 12.064 -0.5356 -0.6119 -0.4397 36342TIP3 OH265599 6.676 3.636 3.287 -0.2224 0.4002 0.7050 36342TIP3 H165600 6.763 3.597 3.279 -1.5401 -2.8282 0.1499 36342TIP3 H265601 6.680 3.688 3.367 2.0490 -0.1641 1.0348 36343TIP3 OH265602 6.289 3.373 10.429 0.2091 -0.2299 -0.4698 36343TIP3 H165603 6.282 3.467 10.447 -2.0083 -0.3587 -0.3096 36343TIP3 H265604 6.354 3.367 10.359 2.5620 1.0967 1.4472 36344TIP3 OH265605 11.055 9.348 0.077 0.1413 0.2466 -0.1525 36344TIP3 H165606 10.983 9.407 0.099 -0.8240 -1.1759 0.6882 36344TIP3 H265607 11.044 9.331 -0.017 0.3742 1.2887 -0.3833 36345TIP3 OH265608 10.233 9.340 13.214 -0.0724 0.4752 0.1201 36345TIP3 H165609 10.148 9.324 13.174 -0.6618 0.3709 1.3545 36345TIP3 H265610 10.271 9.411 13.163 -1.2457 1.0560 0.0264 36346TIP3 OH265611 7.742 6.302 11.220 0.1546 0.1378 0.0610 36346TIP3 H165612 7.744 6.254 11.137 -0.0627 0.8528 -0.3653 36346TIP3 H265613 7.649 6.320 11.235 0.1143 -0.6341 0.8507 36347TIP3 OH265614 7.876 2.419 2.915 0.0831 0.3155 0.5982 36347TIP3 H165615 7.933 2.493 2.892 1.5806 -1.2033 -0.8099 36347TIP3 H265616 7.813 2.414 2.843 -0.0586 0.2554 0.7267 36348TIP3 OH265617 4.901 3.026 11.915 -0.1528 -0.5912 -0.0126 36348TIP3 H165618 4.813 3.061 11.929 0.8376 1.4765 1.3924 36348TIP3 H265619 4.908 2.953 11.977 -0.6638 -0.3884 0.2905 36349TIP3 OH265620 8.109 0.945 9.555 -0.2915 0.0740 0.2330 36349TIP3 H165621 8.135 0.856 9.581 2.5644 0.4123 -1.0800 36349TIP3 H265622 8.097 0.992 9.637 0.7617 -0.8731 0.9604 36350TIP3 OH265623 1.408 10.834 12.280 -0.0089 0.1135 0.0731 36350TIP3 H165624 1.430 10.904 12.220 2.3248 1.0742 1.9030 36350TIP3 H265625 1.450 10.858 12.362 -0.8684 -2.4090 1.3700 36351TIP3 OH265626 3.979 11.022 11.234 0.0496 -0.3979 -0.6685 36351TIP3 H165627 3.896 11.069 11.235 0.6001 0.6428 1.6046 36351TIP3 H265628 3.970 10.955 11.302 1.7608 1.0998 1.1356 36352TIP3 OH265629 0.945 8.505 3.989 -1.0200 -0.1902 -0.0166 36352TIP3 H165630 0.905 8.419 3.999 -1.7487 0.2891 1.5774 36352TIP3 H265631 0.948 8.540 4.078 -0.8200 1.4570 -0.6400 36353TIP3 OH265632 7.212 2.944 9.784 0.2797 -0.0336 -0.5433 36353TIP3 H165633 7.240 2.940 9.875 0.9769 -0.2452 -0.7603 36353TIP3 H265634 7.235 3.033 9.755 0.9649 -0.2831 -0.7897 36354TIP3 OH265635 3.806 6.250 12.549 -0.1765 0.4065 0.1688 36354TIP3 H165636 3.760 6.275 12.469 2.0624 0.2622 -1.2486 36354TIP3 H265637 3.804 6.154 12.549 1.8083 0.3172 -1.0225 36355TIP3 OH265638 0.545 3.394 2.876 -0.1450 0.1406 0.5523 36355TIP3 H165639 0.527 3.486 2.855 1.1439 0.3366 0.2249 36355TIP3 H265640 0.477 3.345 2.830 0.7753 0.7652 -1.6034 36356TIP3 OH265641 7.248 1.014 13.097 -0.1692 0.1155 0.3235 36356TIP3 H165642 7.198 1.004 13.016 -0.7826 0.4474 0.6509 36356TIP3 H265643 7.207 1.088 13.141 1.1028 0.8844 0.2516 36357TIP3 OH265644 1.259 1.122 10.609 0.1666 0.7303 -0.0318 36357TIP3 H165645 1.275 1.185 10.679 0.7732 2.0837 -1.3186 36357TIP3 H265646 1.228 1.176 10.535 -1.5521 -0.7718 -0.4788 36358TIP3 OH265647 3.595 2.652 4.355 -0.5927 0.0277 -0.1133 36358TIP3 H165648 3.586 2.729 4.300 -1.8644 0.5405 0.7879 36358TIP3 H265649 3.601 2.686 4.445 -2.3489 -0.9272 0.4133 36359TIP3 OH265650 1.350 0.341 3.365 -0.0754 -0.5647 -0.3826 36359TIP3 H165651 1.259 0.341 3.394 0.3315 -0.9264 0.9431 36359TIP3 H265652 1.365 0.430 3.334 -0.3991 0.0024 1.0175 36360TIP3 OH265653 7.802 2.376 13.006 -0.6010 0.0413 0.1962 36360TIP3 H165654 7.823 2.394 12.914 -1.1844 0.0646 0.0676 36360TIP3 H265655 7.872 2.317 13.035 0.0079 0.6280 -0.0458 36361TIP3 OH265656 2.011 5.303 3.525 0.0894 -0.2489 0.3506 36361TIP3 H165657 1.931 5.310 3.474 0.5109 1.3472 -0.1446 36361TIP3 H265658 2.080 5.338 3.468 1.0442 -1.0101 0.9934 36362TIP3 OH265659 11.779 7.676 8.880 0.5424 -0.6434 -0.2914 36362TIP3 H165660 11.849 7.702 8.940 -0.1580 1.8244 -0.4499 36362TIP3 H265661 11.763 7.584 8.902 -0.0103 0.2149 3.7149 36363TIP3 OH265662 1.285 8.633 12.411 -0.0761 0.9220 -0.5123 36363TIP3 H165663 1.259 8.578 12.337 1.9259 0.0241 -0.6173 36363TIP3 H265664 1.247 8.719 12.391 -0.2610 0.4901 -2.1822 36364TIP3 OH265665 1.099 10.480 8.883 0.6748 -0.1037 -0.2765 36364TIP3 H165666 1.138 10.454 8.799 0.5293 -0.1433 -0.3314 36364TIP3 H265667 1.162 10.542 8.920 0.3913 0.4874 -0.7600 36365TIP3 OH265668 4.963 7.562 8.869 -0.4021 0.5760 0.0817 36365TIP3 H165669 4.876 7.526 8.853 -0.8478 1.1154 1.1987 36365TIP3 H265670 4.997 7.583 8.782 -2.3108 2.4910 -0.2818 36366TIP3 OH265671 9.692 1.522 3.922 -0.4948 0.7316 -0.3092 36366TIP3 H165672 9.647 1.532 4.006 -1.4152 0.7864 -0.7914 36366TIP3 H265673 9.660 1.595 3.869 1.8091 2.0505 0.0032 36367TIP3 OH265674 8.658 0.041 2.884 -0.4571 -0.3037 0.6089 36367TIP3 H165675 8.591 0.103 2.910 0.5521 0.1119 2.3396 36367TIP3 H265676 8.741 0.085 2.904 0.3986 -0.6364 -1.8269 36368TIP3 OH265677 7.979 2.604 10.436 0.3728 0.1269 0.3928 36368TIP3 H165678 7.934 2.637 10.514 0.5798 1.3139 0.0287 36368TIP3 H265679 7.915 2.547 10.393 -0.5732 1.3034 0.2095 36369TIP3 OH265680 1.769 7.364 0.359 0.1223 -0.5681 0.2856 36369TIP3 H165681 1.829 7.313 0.304 0.0757 -0.3333 0.0114 36369TIP3 H265682 1.729 7.427 0.298 0.4679 0.0536 0.6966 36370TIP3 OH265683 2.489 0.968 0.597 -0.2089 0.1440 0.8694 36370TIP3 H165684 2.442 0.941 0.518 3.6245 -0.6652 -1.3959 36370TIP3 H265685 2.468 1.061 0.606 0.7447 0.8349 -2.4456 36371TIP3 OH265686 0.433 7.590 12.903 -0.1270 -0.1767 0.2312 36371TIP3 H165687 0.362 7.534 12.933 0.2580 -0.3546 0.8213 36371TIP3 H265688 0.404 7.679 12.923 -1.9050 0.1379 -3.0338 36372TIP3 OH265689 3.168 4.373 11.065 0.2218 0.0279 -0.2542 36372TIP3 H165690 3.152 4.441 11.000 1.1983 1.0589 0.5380 36372TIP3 H265691 3.252 4.335 11.041 -0.4265 -1.1090 -0.8335 36373TIP3 OH265692 7.460 3.219 8.310 0.1602 -0.0355 -0.0030 36373TIP3 H165693 7.540 3.272 8.312 2.0314 -2.4445 -2.9266 36373TIP3 H265694 7.391 3.281 8.289 1.9885 1.5508 -1.7298 36374TIP3 OH265695 11.299 3.778 3.105 -0.3300 0.3454 -0.2603 36374TIP3 H165696 11.376 3.723 3.088 -1.8781 -1.3562 -2.2773 36374TIP3 H265697 11.242 3.723 3.159 -0.4595 1.3422 0.6607 36375TIP3 OH265698 4.291 5.993 3.598 -0.1240 0.2406 0.5621 36375TIP3 H165699 4.224 6.000 3.529 0.4279 2.2802 0.1365 36375TIP3 H265700 4.338 5.913 3.577 0.9589 1.4814 -2.4222 36376TIP3 OH265701 6.163 7.970 11.597 -0.1723 -0.9505 -0.3291 36376TIP3 H165702 6.131 7.933 11.680 0.2041 0.0068 0.2630 36376TIP3 H265703 6.095 7.949 11.534 -1.0883 -0.5960 0.5050 36377TIP3 OH265704 8.277 1.855 3.434 -0.2591 -0.7471 -0.5700 36377TIP3 H165705 8.318 1.888 3.354 0.3676 -0.3133 -0.0863 36377TIP3 H265706 8.193 1.902 3.439 0.1719 0.0315 -0.4274 36378TIP3 OH265707 10.486 10.908 10.064 -0.2127 0.0634 -0.1395 36378TIP3 H165708 10.581 10.908 10.054 -0.1847 0.5504 0.1024 36378TIP3 H265709 10.471 10.930 10.156 -0.5812 1.6557 -0.5495 36379TIP3 OH265710 7.344 0.894 12.860 -0.4131 -0.3015 0.3923 36379TIP3 H165711 7.356 0.959 12.928 1.0780 0.4058 -0.4995 36379TIP3 H265712 7.267 0.923 12.812 -0.1579 0.4317 0.4218 36380TIP3 OH265713 10.994 9.331 7.787 0.2179 -0.5364 0.1660 36380TIP3 H165714 11.029 9.253 7.830 0.9135 0.3987 1.3811 36380TIP3 H265715 10.956 9.299 7.706 2.0595 -1.9035 -0.2216 36381TIP3 OH265716 4.393 4.370 2.858 -0.2468 -0.3911 0.1885 36381TIP3 H165717 4.475 4.330 2.886 -0.1783 0.0359 0.5937 36381TIP3 H265718 4.402 4.380 2.763 0.7151 0.9010 0.4005 36382TIP3 OH265719 9.442 11.309 2.203 -0.0970 -0.0197 0.1523 36382TIP3 H165720 9.357 11.335 2.166 -0.5684 -0.9718 0.5341 36382TIP3 H265721 9.462 11.377 2.267 0.5629 1.4779 -1.5568 36383TIP3 OH265722 0.408 10.660 3.842 0.5296 0.7224 -0.0965 36383TIP3 H165723 0.401 10.696 3.754 -2.1316 -1.5274 -0.9315 36383TIP3 H265724 0.496 10.623 3.847 2.1490 4.1557 -0.3278 36384TIP3 OH265725 1.522 5.618 8.712 0.4380 -1.0254 -0.1259 36384TIP3 H165726 1.537 5.710 8.734 -0.4517 -0.5346 -1.4907 36384TIP3 H265727 1.605 5.575 8.735 0.5568 -0.0773 1.4046 36385TIP3 OH265728 9.236 11.653 0.428 -0.0216 0.5016 0.1341 36385TIP3 H165729 9.311 11.632 0.373 -0.2243 2.2322 -0.9082 36385TIP3 H265730 9.181 11.576 0.425 1.8692 -0.9897 1.2838 36386TIP3 OH265731 6.239 7.856 9.883 0.1830 -0.1701 -0.1994 36386TIP3 H165732 6.185 7.925 9.845 1.1191 0.9061 0.3562 36386TIP3 H265733 6.193 7.830 9.963 0.7735 1.2459 0.6557 36387TIP3 OH265734 7.945 3.414 9.617 0.0011 -0.0551 0.0681 36387TIP3 H165735 7.993 3.428 9.535 -0.2610 1.5563 0.1609 36387TIP3 H265736 7.986 3.474 9.680 -2.1019 1.4313 0.1362 36388TIP3 OH265737 0.719 8.106 11.363 0.4276 -0.3764 -0.2776 36388TIP3 H165738 0.650 8.051 11.400 1.5047 -2.0079 -0.5959 36388TIP3 H265739 0.795 8.049 11.358 1.7489 1.3127 -0.1594 36389TIP3 OH265740 5.594 1.428 12.456 -0.5956 0.2488 -0.2090 36389TIP3 H165741 5.579 1.359 12.520 0.7331 -1.2913 -1.4643 36389TIP3 H265742 5.512 1.434 12.408 -0.5263 -0.9949 -0.5303 36390TIP3 OH265743 3.857 4.000 3.599 0.8169 -0.2170 -0.3373 36390TIP3 H165744 3.881 3.961 3.683 -0.9350 1.6799 1.1033 36390TIP3 H265745 3.849 4.093 3.616 1.9606 0.4761 -3.0130 36391TIP3 OH265746 0.667 10.931 9.016 0.1157 0.1219 -0.1351 36391TIP3 H165747 0.721 10.879 9.076 1.6555 1.6183 -0.1639 36391TIP3 H265748 0.712 11.016 9.011 -1.1536 0.7330 -1.7559 36392TIP3 OH265749 3.894 11.375 9.026 0.4289 -0.5536 -0.0264 36392TIP3 H165750 3.838 11.439 8.981 -0.6157 -2.0356 -0.9408 36392TIP3 H265751 3.843 11.294 9.024 1.6051 -1.3611 1.3296 36393TIP3 OH265752 9.158 9.106 8.691 0.2435 0.0701 -0.0264 36393TIP3 H165753 9.081 9.145 8.649 0.0885 -0.7574 -0.5348 36393TIP3 H265754 9.128 9.020 8.721 0.6672 0.1975 0.7800 36394TIP3 OH265755 0.417 11.139 2.391 -0.3328 0.1940 -0.2438 36394TIP3 H165756 0.375 11.196 2.326 -0.6892 0.5078 0.2519 36394TIP3 H265757 0.477 11.085 2.340 -2.3162 -1.2521 -1.1973 36395TIP3 OH265758 8.622 6.845 11.833 -0.1532 0.5174 -0.5525 36395TIP3 H165759 8.609 6.755 11.865 0.1891 0.7421 0.2471 36395TIP3 H265760 8.703 6.840 11.781 -0.6655 0.1678 -1.3366 36396TIP3 OH265761 7.267 7.782 2.397 0.2718 -0.9342 -0.3633 36396TIP3 H165762 7.300 7.858 2.350 1.1753 -2.5589 -2.4985 36396TIP3 H265763 7.181 7.766 2.358 -0.2795 -0.5937 0.6496 36397TIP3 OH265764 7.329 10.690 9.236 0.3486 0.0549 -0.0831 36397TIP3 H165765 7.395 10.749 9.272 -0.4553 0.7442 0.2894 36397TIP3 H265766 7.379 10.613 9.209 1.2675 0.4461 0.4316 36398TIP3 OH265767 4.531 8.331 9.706 -0.6181 0.4127 -0.1411 36398TIP3 H165768 4.524 8.235 9.708 -1.8065 0.4084 -1.9547 36398TIP3 H265769 4.585 8.353 9.782 -1.7910 -1.5583 1.3620 36399TIP3 OH265770 0.066 8.880 2.834 -0.0319 0.2375 -0.6133 36399TIP3 H165771 0.015 8.881 2.914 2.5755 0.5595 1.1798 36399TIP3 H265772 0.013 8.829 2.772 -0.6890 -3.1467 2.3824 36400TIP3 OH265773 11.480 11.666 0.289 0.2827 -0.5613 -0.1831 36400TIP3 H165774 11.412 11.621 0.340 -0.6379 -2.0285 -2.4986 36400TIP3 H265775 11.433 11.703 0.214 1.6206 1.1670 -0.2347 36401TIP3 OH265776 3.359 5.312 1.028 -0.0426 -0.2367 0.3208 36401TIP3 H165777 3.438 5.264 1.004 0.3824 -0.7830 2.6063 36401TIP3 H265778 3.350 5.379 0.960 0.3851 -2.3318 -1.9226 36402TIP3 OH265779 7.217 0.355 4.176 0.2693 -0.3079 -0.0826 36402TIP3 H165780 7.193 0.439 4.214 1.9320 0.4734 -0.6584 36402TIP3 H265781 7.160 0.345 4.099 -2.2686 -1.3393 1.7937 36403TIP3 OH265782 5.453 8.087 12.649 -0.2000 0.3585 -0.1377 36403TIP3 H165783 5.441 8.165 12.595 1.4398 -1.4785 -3.4808 36403TIP3 H265784 5.384 8.027 12.621 -0.7518 0.1461 1.5608 36404TIP3 OH265785 3.038 10.435 12.852 -0.1351 -0.7268 -0.3813 36404TIP3 H165786 3.002 10.523 12.839 -0.2393 -0.5723 0.8208 36404TIP3 H265787 3.116 10.449 12.907 -0.1535 -1.3782 -0.1798 36405TIP3 OH265788 11.804 4.510 11.851 0.1125 0.1879 0.2843 36405TIP3 H165789 11.781 4.550 11.935 0.9519 0.8271 0.2176 36405TIP3 H265790 11.824 4.419 11.874 2.6837 0.8748 1.2428 36406TIP3 OH265791 3.649 9.359 8.339 -0.0759 -0.1464 -0.0391 36406TIP3 H165792 3.631 9.279 8.290 0.6943 0.6603 -1.7354 36406TIP3 H265793 3.717 9.335 8.401 1.0469 -0.5638 -1.3713 36407TIP3 OH265794 4.487 2.080 3.553 -0.2918 -0.0653 -0.2488 36407TIP3 H165795 4.454 2.117 3.635 -1.2673 -0.1072 -0.6013 36407TIP3 H265796 4.526 2.154 3.507 -0.7450 0.1933 -0.2278 36408TIP3 OH265797 9.008 1.504 12.950 -0.3144 0.2261 -0.1769 36408TIP3 H165798 9.022 1.464 13.035 -1.4922 -1.6317 -0.8063 36408TIP3 H265799 9.089 1.488 12.901 0.5324 1.6649 0.6609 36409TIP3 OH265800 9.703 10.414 10.375 -0.0576 0.0867 0.3436 36409TIP3 H165801 9.697 10.368 10.458 -0.7189 1.2333 0.9506 36409TIP3 H265802 9.733 10.502 10.398 -0.0709 0.3688 -0.6484 36410TIP3 OH265803 4.905 0.419 5.209 -0.1989 0.0417 -0.0978 36410TIP3 H165804 4.841 0.357 5.244 0.7901 -0.6777 0.4509 36410TIP3 H265805 4.942 0.461 5.287 -0.1457 0.6045 -0.4224 36411TIP3 OH265806 5.061 4.437 11.391 -0.1856 -0.0347 -0.1414 36411TIP3 H165807 5.009 4.456 11.313 1.1784 -0.8002 -1.2932 36411TIP3 H265808 5.104 4.520 11.412 -1.4527 0.4687 0.5107 36412TIP3 OH265809 1.063 9.853 10.993 -0.4056 0.1036 -0.0090 36412TIP3 H165810 1.072 9.933 10.940 -0.1819 0.7268 0.9542 36412TIP3 H265811 1.060 9.782 10.928 -0.4672 0.8737 -0.8755 36413TIP3 OH265812 6.127 2.461 0.328 0.3635 -0.1851 0.2462 36413TIP3 H165813 6.047 2.492 0.369 -0.4191 -1.0749 -0.5417 36413TIP3 H265814 6.180 2.427 0.400 -0.4718 -0.6388 0.6515 36414TIP3 OH265815 0.143 11.311 4.244 -0.6331 0.6958 -0.1065 36414TIP3 H165816 0.140 11.403 4.271 -1.1164 0.5568 0.3358 36414TIP3 H265817 0.081 11.305 4.172 -0.5988 0.7180 -0.1378 36415TIP3 OH265818 1.699 6.938 4.044 0.5461 -0.3772 0.4141 36415TIP3 H165819 1.673 6.974 3.959 -1.2356 -0.1925 0.9847 36415TIP3 H265820 1.618 6.938 4.095 1.5448 -0.6346 2.0648 36416TIP3 OH265821 2.762 8.412 10.187 -0.0937 -0.4143 -0.1459 36416TIP3 H165822 2.836 8.431 10.130 0.2300 0.3198 0.4981 36416TIP3 H265823 2.736 8.497 10.222 0.4259 -0.9486 1.6394 36417TIP3 OH265824 1.957 3.241 9.451 -0.0107 0.6349 -0.8668 36417TIP3 H165825 1.946 3.310 9.516 -0.1886 1.6856 -1.9746 36417TIP3 H265826 1.953 3.160 9.501 0.3773 1.4280 0.4899 36418TIP3 OH265827 11.738 11.627 9.173 -0.0145 0.0660 0.4046 36418TIP3 H165828 11.830 11.622 9.197 0.1681 -0.8894 -0.3925 36418TIP3 H265829 11.736 11.680 9.093 -0.1164 -0.1189 0.2805 36419TIP3 OH265830 11.348 2.677 12.903 -0.6887 -0.2030 -0.0280 36419TIP3 H165831 11.284 2.614 12.935 -1.5245 -0.0976 -1.4365 36419TIP3 H265832 11.405 2.693 12.978 -1.5844 -1.2076 0.8965 36420TIP3 OH265833 9.444 2.106 8.936 0.0012 0.3287 -0.3245 36420TIP3 H165834 9.362 2.060 8.919 0.4111 -0.3992 -0.3837 36420TIP3 H265835 9.479 2.066 9.015 0.6625 0.1215 -0.7152 36421TIP3 OH265836 10.001 7.418 1.710 -0.0336 0.3114 0.2620 36421TIP3 H165837 10.070 7.448 1.651 -0.4094 -0.0985 -0.4068 36421TIP3 H265838 9.943 7.494 1.720 0.5211 0.6687 0.8568 36422TIP3 OH265839 10.754 9.412 11.935 0.3199 0.0105 -0.2459 36422TIP3 H165840 10.848 9.417 11.954 0.3352 -1.1516 0.0507 36422TIP3 H265841 10.732 9.319 11.944 -0.9783 0.3428 0.2656 36423TIP3 OH265842 1.726 0.919 2.636 -0.6276 -0.0665 0.6068 36423TIP3 H165843 1.666 0.967 2.579 -1.8399 0.3071 2.1477 36423TIP3 H265844 1.682 0.836 2.654 0.7538 -1.1563 -0.7519 36424TIP3 OH265845 5.186 6.537 9.784 0.1099 0.5186 0.2654 36424TIP3 H165846 5.130 6.614 9.795 0.1146 0.2198 3.1089 36424TIP3 H265847 5.223 6.547 9.696 -0.2635 3.4818 0.3361 36425TIP3 OH265848 7.833 7.301 10.973 0.4643 -0.3566 -0.2069 36425TIP3 H165849 7.818 7.316 11.066 -0.1031 -1.9455 -0.0153 36425TIP3 H265850 7.847 7.388 10.936 -0.9807 0.4503 1.0648 36426TIP3 OH265851 9.138 8.378 0.856 0.5349 -0.4988 0.4018 36426TIP3 H165852 9.086 8.434 0.799 1.1113 0.4217 0.7606 36426TIP3 H265853 9.083 8.365 0.933 0.5180 -0.1768 0.4450 36427TIP3 OH265854 2.155 10.848 3.754 0.1307 -0.1706 0.1807 36427TIP3 H165855 2.223 10.879 3.694 -1.0571 1.7815 -0.2658 36427TIP3 H265856 2.160 10.908 3.829 -0.1395 -0.9190 0.8148 36428TIP3 OH265857 6.577 7.249 11.653 0.3710 -0.7599 -0.0041 36428TIP3 H165858 6.549 7.211 11.570 1.9129 0.2940 -1.0550 36428TIP3 H265859 6.612 7.335 11.630 0.8927 -0.4635 1.7354 36429TIP3 OH265860 3.828 5.990 4.095 -0.0610 -0.0617 -0.3141 36429TIP3 H165861 3.831 5.952 4.183 -0.2632 1.0025 0.1792 36429TIP3 H265862 3.772 6.067 4.105 1.0410 0.8732 -1.0408 36430TIP3 OH265863 8.994 5.864 1.461 0.0896 -0.0100 0.2336 36430TIP3 H165864 9.053 5.900 1.395 1.6267 -1.9550 0.4629 36430TIP3 H265865 8.981 5.773 1.436 -1.4771 -0.0905 1.1610 36431TIP3 OH265866 11.227 4.232 0.254 -0.2233 -0.2889 -0.3562 36431TIP3 H165867 11.166 4.160 0.270 -0.7683 0.0468 -0.8949 36431TIP3 H265868 11.172 4.310 0.246 0.3505 0.1654 0.0597 36432TIP3 OH265869 7.081 0.360 2.920 -0.2462 -0.6688 0.4057 36432TIP3 H165870 7.162 0.411 2.914 1.2599 -2.7525 1.6247 36432TIP3 H265871 7.016 0.413 2.874 2.0236 0.6172 -1.5962 36433TIP3 OH265872 4.354 1.674 10.230 0.3677 -0.6227 0.0599 36433TIP3 H165873 4.393 1.761 10.237 -0.2059 -0.1026 -2.2589 36433TIP3 H265874 4.419 1.623 10.181 0.0315 -1.0172 0.0142 36434TIP3 OH265875 11.359 9.835 12.001 0.5292 0.5159 0.1886 36434TIP3 H165876 11.362 9.871 11.913 0.5118 0.7934 0.2983 36434TIP3 H265877 11.420 9.761 11.999 0.0913 0.1637 -0.2086 36435TIP3 OH265878 2.728 6.536 -0.009 0.3357 -0.4284 -0.3192 36435TIP3 H165879 2.791 6.606 -0.026 1.8049 -1.9892 -1.6415 36435TIP3 H265880 2.743 6.511 0.082 -0.0464 0.7625 0.0955 36436TIP3 OH265881 6.113 11.140 9.419 -0.0898 -0.5549 0.3021 36436TIP3 H165882 6.067 11.119 9.338 -0.5967 -1.9735 0.9355 36436TIP3 H265883 6.189 11.083 9.419 0.0372 -0.3850 0.7032 36437TIP3 OH265884 1.373 8.498 9.040 0.0934 0.3323 -0.1959 36437TIP3 H165885 1.397 8.521 8.950 1.3640 -0.2550 -0.0168 36437TIP3 H265886 1.306 8.430 9.030 0.6831 -0.1815 -0.6958 36438TIP3 OH265887 7.521 4.083 1.104 0.0317 0.3848 0.5990 36438TIP3 H165888 7.603 4.057 1.146 1.1025 1.6580 -0.6247 36438TIP3 H265889 7.496 4.007 1.053 1.7666 0.7685 -0.9175 36439TIP3 OH265890 4.657 9.721 12.643 -0.1435 -0.4779 -0.1805 36439TIP3 H165891 4.639 9.627 12.649 0.2287 -0.5415 -0.0423 36439TIP3 H265892 4.576 9.758 12.609 -0.0889 -0.9282 -0.8464 36440TIP3 OH265893 5.075 3.360 1.731 -0.1064 0.3701 -0.3132 36440TIP3 H165894 5.040 3.437 1.687 -0.7395 -0.6666 -1.7231 36440TIP3 H265895 5.012 3.341 1.801 -1.4821 -0.4469 -1.7152 36441TIP3 OH265896 8.757 5.945 1.271 -0.0852 0.4907 0.0861 36441TIP3 H165897 8.828 5.908 1.322 0.0738 2.1454 1.1556 36441TIP3 H265898 8.797 5.968 1.187 -0.0136 -0.9852 -0.3023 36442TIP3 OH265899 6.825 10.869 12.659 0.6321 -1.0589 0.4026 36442TIP3 H165900 6.746 10.911 12.625 1.0112 -0.4659 0.2476 36442TIP3 H265901 6.881 10.942 12.687 1.8027 -1.3861 -0.9636 36443TIP3 OH265902 8.635 2.272 13.126 0.1836 -0.1928 -0.1367 36443TIP3 H165903 8.699 2.295 13.058 0.5922 -0.0347 0.2931 36443TIP3 H265904 8.689 2.242 13.199 -0.2844 -0.9854 -0.1120 36444TIP3 OH265905 3.139 8.435 1.416 0.1556 0.0323 -0.1035 36444TIP3 H165906 3.087 8.391 1.349 -0.1502 0.5459 -0.2092 36444TIP3 H265907 3.081 8.441 1.491 0.3858 -0.2408 0.1002 36445TIP3 OH265908 8.766 0.784 2.389 0.1335 0.0407 0.2474 36445TIP3 H165909 8.681 0.742 2.383 0.0344 0.2143 0.4095 36445TIP3 H265910 8.823 0.733 2.332 0.2922 -0.9759 1.2886 36446TIP3 OH265911 0.237 1.221 1.742 0.1819 -0.0845 0.0840 36446TIP3 H165912 0.246 1.126 1.739 -1.3358 -0.2734 0.5891 36446TIP3 H265913 0.186 1.243 1.663 -0.1455 0.2055 0.3685 36447TIP3 OH265914 11.354 6.686 3.051 -0.0464 -0.4571 -0.4310 36447TIP3 H165915 11.313 6.630 2.985 -1.2298 -1.2999 0.9645 36447TIP3 H265916 11.401 6.752 3.000 -1.1766 -0.8852 -2.1070 36448TIP3 OH265917 11.597 10.376 1.334 -0.3358 -0.2576 0.5256 36448TIP3 H165918 11.671 10.431 1.309 0.5001 -1.6133 -0.1221 36448TIP3 H265919 11.557 10.349 1.251 -2.2175 1.2566 0.8735 36449TIP3 OH265920 9.214 2.625 2.129 -0.6215 -0.1433 0.0538 36449TIP3 H165921 9.159 2.664 2.061 -0.5564 -1.6026 -0.8699 36449TIP3 H265922 9.174 2.541 2.148 0.9852 -1.0334 -0.2992 36450TIP3 OH265923 7.762 10.068 12.238 -0.1839 -0.1207 -0.2282 36450TIP3 H165924 7.700 10.002 12.207 -0.0962 -0.6460 0.6874 36450TIP3 H265925 7.822 10.080 12.165 -1.3822 0.4398 -1.1589 36451TIP3 OH265926 3.028 2.061 1.144 0.0662 0.3710 0.1435 36451TIP3 H165927 3.120 2.064 1.118 -0.0296 -0.8340 -0.3817 36451TIP3 H265928 3.011 1.969 1.163 -0.8627 0.6848 0.8937 36452TIP3 OH265929 7.997 5.573 9.888 -0.2971 0.3115 0.0097 36452TIP3 H165930 7.918 5.535 9.849 -0.6974 0.1546 0.9534 36452TIP3 H265931 7.966 5.650 9.936 -0.1026 -0.4869 1.4928 36453TIP3 OH265932 11.749 7.315 8.787 0.1136 0.0460 0.4625 36453TIP3 H165933 11.666 7.295 8.831 0.7553 -0.2151 1.6065 36453TIP3 H265934 11.812 7.322 8.858 1.1661 -0.2051 -0.4238 36454TIP3 OH265935 5.882 8.186 11.200 0.1068 0.5429 -0.0746 36454TIP3 H165936 5.813 8.253 11.205 2.1894 2.8727 -0.2572 36454TIP3 H265937 5.858 8.133 11.124 -0.7605 2.2331 -1.0590 36455TIP3 OH265938 4.439 8.930 5.255 0.4189 0.2624 0.1578 36455TIP3 H165939 4.350 8.914 5.287 1.0743 0.1104 2.0133 36455TIP3 H265940 4.448 9.026 5.255 0.2563 0.2793 -0.0609 36456TIP3 OH265941 9.316 8.839 2.857 -0.4228 -0.4195 -0.1414 36456TIP3 H165942 9.343 8.768 2.916 -0.8811 -0.3437 0.1604 36456TIP3 H265943 9.260 8.895 2.910 -1.5991 -0.8405 -0.8919 36457TIP3 OH265944 9.994 7.153 10.599 -0.2271 -0.1276 -0.8357 36457TIP3 H165945 9.934 7.227 10.609 0.7736 0.4715 1.3953 36457TIP3 H265946 10.080 7.193 10.587 0.2572 -0.9140 -0.1187 36458TIP3 OH265947 4.398 9.042 0.185 -0.2553 -0.5558 0.0280 36458TIP3 H165948 4.484 9.072 0.215 -0.3100 -0.1904 -0.1792 36458TIP3 H265949 4.418 8.982 0.113 -0.2184 1.8756 -2.1540 36459TIP3 OH265950 10.889 5.713 12.404 -0.4695 0.4444 -0.9572 36459TIP3 H165951 10.829 5.640 12.420 -0.4634 0.7469 0.4993 36459TIP3 H265952 10.852 5.787 12.452 0.0121 1.1704 -1.6761 36460TIP3 OH265953 7.425 1.126 0.191 -0.2216 -0.4680 -0.7649 36460TIP3 H165954 7.393 1.047 0.233 -0.1938 -0.5733 -0.9400 36460TIP3 H265955 7.389 1.198 0.243 0.0094 -0.5984 -0.4181 36461TIP3 OH265956 0.612 8.335 10.771 0.3491 -0.3394 -0.0675 36461TIP3 H165957 0.638 8.427 10.765 -0.1737 -0.2174 -0.5268 36461TIP3 H265958 0.572 8.316 10.687 3.9480 -2.1314 -1.6162 36462TIP3 OH265959 0.738 2.999 2.163 -0.3751 0.2578 0.7308 36462TIP3 H165960 0.738 2.967 2.253 0.1271 -1.9155 0.0188 36462TIP3 H265961 0.654 3.043 2.153 -0.3874 0.6451 2.2822 36463TIP3 OH265962 4.712 8.901 3.087 -0.0151 0.0380 -0.1226 36463TIP3 H165963 4.704 8.996 3.082 -0.3980 -0.0051 -0.3529 36463TIP3 H265964 4.806 8.885 3.095 0.0879 0.4167 -0.5476 36464TIP3 OH265965 3.860 10.079 9.506 0.0152 0.1905 0.2334 36464TIP3 H165966 3.857 10.013 9.437 -3.1134 0.6406 -0.2165 36464TIP3 H265967 3.926 10.047 9.568 -0.2100 -2.4595 -0.7892 36465TIP3 OH265968 2.747 10.909 2.665 -0.4885 -0.3138 -0.0478 36465TIP3 H165969 2.762 10.835 2.725 -0.5055 0.3935 0.8619 36465TIP3 H265970 2.669 10.952 2.701 -1.0579 -0.4136 -1.1425 36466TIP3 OH265971 3.128 8.854 10.165 -0.1943 0.4228 0.2967 36466TIP3 H165972 3.124 8.758 10.162 0.0722 0.3161 2.2464 36466TIP3 H265973 3.199 8.877 10.105 -0.8572 -0.5083 -0.9011 36467TIP3 OH265974 7.117 8.018 12.216 -0.1839 -0.2523 -0.1645 36467TIP3 H165975 7.091 8.107 12.194 1.1092 0.3042 0.4152 36467TIP3 H265976 7.159 8.026 12.302 2.9458 -0.8275 -1.5082 36468TIP3 OH265977 9.123 10.289 12.303 -0.3058 -0.4624 -0.1513 36468TIP3 H165978 9.208 10.313 12.265 -0.8872 1.6731 -0.1932 36468TIP3 H265979 9.084 10.231 12.238 -0.2067 1.1036 -1.6673 36469TIP3 OH265980 8.479 7.540 12.299 -0.1535 0.2307 0.1693 36469TIP3 H165981 8.453 7.617 12.249 -1.3026 -0.5526 -0.4920 36469TIP3 H265982 8.575 7.537 12.289 -0.1359 1.3308 -0.1308 36470TIP3 OH265983 9.762 2.582 9.107 -0.5586 -0.5110 0.1517 36470TIP3 H165984 9.746 2.597 9.014 -1.0036 1.5890 0.5056 36470TIP3 H265985 9.675 2.567 9.144 -0.6120 0.5078 0.4815 36471TIP3 OH265986 7.006 1.146 0.826 0.3463 0.1881 -0.4460 36471TIP3 H165987 6.996 1.148 0.731 -2.2071 -0.7935 -0.2766 36471TIP3 H265988 7.025 1.055 0.847 0.8267 0.3857 0.0122 36472TIP3 OH265989 4.609 7.554 12.074 0.3205 0.0027 0.0920 36472TIP3 H165990 4.692 7.591 12.102 -0.1723 -0.6934 2.6757 36472TIP3 H265991 4.550 7.629 12.067 0.2044 0.1128 1.9689 36473TIP3 OH265992 4.171 6.333 9.756 0.4793 -0.2589 0.1286 36473TIP3 H165993 4.173 6.242 9.786 -0.8087 -0.2132 0.4176 36473TIP3 H265994 4.204 6.383 9.830 0.7645 -0.4536 0.1344 36474TIP3 OH265995 2.082 3.979 12.049 -0.1663 0.1063 0.3932 36474TIP3 H165996 2.148 3.922 12.087 1.5398 1.2632 -0.7058 36474TIP3 H265997 2.031 3.922 11.992 0.1890 -0.7063 0.8702 36475TIP3 OH265998 10.457 5.110 11.366 -0.5136 -0.3969 -0.2510 36475TIP3 H165999 10.405 5.145 11.438 -1.1813 -0.9895 -0.4289 36475TIP3 H266000 10.426 5.020 11.356 0.2679 -0.6329 -0.6304 36476TIP3 OH266001 4.843 2.614 0.737 -0.0738 0.2873 0.2328 36476TIP3 H166002 4.910 2.616 0.805 -0.0115 -1.4542 0.2657 36476TIP3 H266003 4.789 2.691 0.754 0.2330 0.1481 1.9580 36477TIP3 OH266004 4.809 2.734 3.726 -0.4665 0.7163 -0.1263 36477TIP3 H166005 4.830 2.790 3.800 -0.5196 -0.0408 0.4750 36477TIP3 H266006 4.715 2.718 3.734 -0.9803 2.5281 -1.7113 36478TIP3 OH266007 6.657 11.491 12.667 0.5199 -0.0675 -0.0820 36478TIP3 H166008 6.746 11.513 12.640 1.2562 -0.2785 2.0087 36478TIP3 H266009 6.601 11.549 12.616 1.8692 0.4742 -1.0050 36479TIP3 OH266010 5.366 0.718 1.876 -0.4975 -0.3246 -0.8123 36479TIP3 H166011 5.295 0.674 1.922 -0.7118 1.1383 0.3514 36479TIP3 H266012 5.437 0.723 1.940 0.2950 -0.8576 -1.6268 36480TIP3 OH266013 5.963 3.129 11.283 -0.1837 -0.2042 0.2008 36480TIP3 H166014 5.900 3.062 11.258 -0.8667 1.5033 -3.3263 36480TIP3 H266015 6.048 3.092 11.259 -0.4991 -0.0966 -1.1570 36481TIP3 OH266016 7.128 3.027 3.839 -0.5483 -0.1030 -0.1435 36481TIP3 H166017 7.104 2.947 3.885 0.0019 0.3096 0.8874 36481TIP3 H266018 7.046 3.075 3.829 -0.8663 -0.7512 -0.7042 36482TIP3 OH266019 5.428 3.673 9.416 -0.4121 -0.2630 -0.1505 36482TIP3 H166020 5.365 3.608 9.447 -0.3803 -0.6758 -0.9386 36482TIP3 H266021 5.512 3.627 9.414 -0.6064 -0.6061 -1.9360 36483TIP3 OH266022 11.038 6.357 13.057 0.1017 0.4117 -0.2167 36483TIP3 H166023 11.017 6.447 13.030 0.4897 1.8228 3.5773 36483TIP3 H266024 11.133 6.357 13.069 0.1384 -0.6081 -0.3948 36484TIP3 OH266025 9.373 6.385 0.060 0.4161 0.1932 -0.4192 36484TIP3 H166026 9.413 6.461 0.018 -0.7783 1.7860 1.1940 36484TIP3 H266027 9.279 6.401 0.056 0.2349 0.4847 2.8330 36485TIP3 OH266028 3.903 11.115 10.029 -0.2831 -0.2921 0.9701 36485TIP3 H166029 3.993 11.102 9.998 -0.3907 -0.9339 0.9078 36485TIP3 H266030 3.909 11.189 10.088 -0.3978 2.3817 -2.1049 36486TIP3 OH266031 4.457 6.505 0.948 0.1054 0.1102 -0.1545 36486TIP3 H166032 4.484 6.589 0.984 -0.8436 -0.3008 1.6476 36486TIP3 H266033 4.377 6.523 0.900 0.2466 0.3230 -0.3133 36487TIP3 OH266034 5.536 2.773 11.028 -0.1860 0.3559 -0.5520 36487TIP3 H166035 5.513 2.862 11.053 0.6100 0.4218 -0.0120 36487TIP3 H266036 5.530 2.723 11.109 -0.5226 -0.0591 -0.8307 36488TIP3 OH266037 7.303 6.687 11.846 -0.6074 -0.4036 -0.0128 36488TIP3 H166038 7.217 6.722 11.871 -0.8968 -0.2278 -1.1761 36488TIP3 H266039 7.350 6.762 11.811 0.4449 -0.2709 1.6201 36489TIP3 OH266040 0.153 2.563 2.149 0.2628 -0.0813 -0.3231 36489TIP3 H166041 0.159 2.545 2.243 1.4501 0.9810 -0.1521 36489TIP3 H266042 0.223 2.510 2.110 0.2681 0.0495 -0.4946 36490TIP3 OH266043 9.027 11.488 0.316 0.1164 0.0939 0.0229 36490TIP3 H166044 9.043 11.397 0.338 -0.3871 -0.1211 -0.4555 36490TIP3 H266045 9.016 11.488 0.221 0.4595 0.7070 -0.0212 36491TIP3 OH266046 3.405 7.569 0.514 -0.0738 0.4994 -0.1563 36491TIP3 H166047 3.367 7.540 0.597 0.2574 1.1122 0.2139 36491TIP3 H266048 3.353 7.645 0.490 -1.9490 -1.2082 -1.8992 36492TIP3 OH266049 10.731 8.486 3.566 0.5406 0.5046 0.6378 36492TIP3 H166050 10.686 8.570 3.565 0.7398 0.6102 0.5527 36492TIP3 H266051 10.660 8.421 3.561 0.4111 0.6751 0.2347 36493TIP3 OH266052 3.840 2.395 0.235 0.2644 -0.2721 0.9558 36493TIP3 H166053 3.903 2.381 0.306 0.6461 2.2348 1.2089 36493TIP3 H266054 3.838 2.490 0.223 -0.0027 -0.5847 -2.2372 36494TIP3 OH266055 7.670 1.290 12.130 0.2360 0.6117 0.1219 36494TIP3 H166056 7.685 1.341 12.210 0.6831 -0.1837 0.5650 36494TIP3 H266057 7.579 1.306 12.107 -0.4405 -0.5404 1.8219 36495TIP3 OH266058 4.554 3.343 10.531 0.3361 -0.4876 0.0695 36495TIP3 H166059 4.459 3.345 10.522 0.1583 -0.9183 1.6552 36495TIP3 H266060 4.584 3.427 10.495 -0.4923 -0.9070 -1.7108 36496TIP3 OH266061 8.963 3.165 3.415 -0.1546 0.0227 -0.1116 36496TIP3 H166062 9.042 3.202 3.375 1.2577 -1.2433 1.3571 36496TIP3 H266063 8.972 3.070 3.403 -0.8178 -0.2215 1.1479 36497TIP3 OH266064 0.269 4.517 1.659 -0.1900 0.4024 0.6405 36497TIP3 H166065 0.252 4.542 1.750 1.6031 1.5449 0.7211 36497TIP3 H266066 0.349 4.565 1.636 0.5014 -1.3816 -0.9157 36498TIP3 OH266067 6.361 2.009 0.912 0.5594 0.1449 0.4473 36498TIP3 H166068 6.328 2.055 0.990 1.3089 -1.4821 1.7979 36498TIP3 H266069 6.446 1.975 0.940 0.1972 -1.6991 -0.6059 36499TIP3 OH266070 6.032 10.395 1.411 0.2934 0.0164 -0.5688 36499TIP3 H166071 5.947 10.406 1.369 -0.9195 -1.7498 1.2310 36499TIP3 H266072 6.037 10.467 1.474 -0.0338 -0.0894 -0.4198 36500TIP3 OH266073 1.375 7.227 10.282 -0.2170 0.1093 -0.0156 36500TIP3 H166074 1.293 7.180 10.297 0.7869 -1.4499 0.8805 36500TIP3 H266075 1.416 7.182 10.208 0.2134 0.3412 0.0755 36501TIP3 OH266076 5.713 0.501 1.898 0.1976 -0.1264 -0.4996 36501TIP3 H166077 5.777 0.458 1.954 1.2547 0.6031 -1.1339 36501TIP3 H266078 5.684 0.577 1.948 1.4607 0.7659 -1.1028 36502TIP3 OH266079 1.800 5.777 0.348 0.1010 -0.1252 0.3931 36502TIP3 H166080 1.777 5.838 0.278 1.4051 -0.6026 -0.4850 36502TIP3 H266081 1.737 5.706 0.340 -1.6248 1.1673 1.6075 36503TIP3 OH266082 6.114 8.931 9.237 -0.2417 -0.0847 -0.4524 36503TIP3 H166083 6.091 8.986 9.163 0.1864 2.5954 1.2647 36503TIP3 H266084 6.050 8.860 9.236 -2.3495 1.7227 -1.4492 36504TIP3 OH266085 2.422 10.942 2.092 0.5306 -0.7728 -0.3002 36504TIP3 H166086 2.372 11.021 2.110 1.4996 0.0013 -0.8998 36504TIP3 H266087 2.440 10.945 1.998 0.6220 -1.6898 -0.3277 36505TIP3 OH266088 9.404 1.634 12.358 0.2287 -0.1371 0.1419 36505TIP3 H166089 9.323 1.585 12.345 0.1763 0.1153 -0.5361 36505TIP3 H266090 9.464 1.598 12.293 -0.2124 1.5654 -1.2993 36506TIP3 OH266091 5.780 8.542 1.484 -0.2235 0.3240 -0.6049 36506TIP3 H166092 5.806 8.631 1.461 -0.4159 0.4721 -0.2578 36506TIP3 H266093 5.736 8.551 1.569 -1.9062 0.1788 -1.4071 36507TIP3 OH266094 0.065 2.413 9.139 0.1304 0.4828 -0.1029 36507TIP3 H166095 0.145 2.381 9.180 -0.2508 -0.1966 0.1140 36507TIP3 H266096 0.031 2.478 9.201 0.7144 1.0592 -0.3793 36508TIP3 OH266097 11.407 2.334 10.031 0.2822 -1.1068 0.4446 36508TIP3 H166098 11.448 2.315 10.116 0.7708 -0.3243 0.3984 36508TIP3 H266099 11.434 2.262 9.975 0.6539 -1.2015 0.7385 36509TIP3 OH266100 11.500 9.277 9.463 -0.1905 -0.1771 -0.3532 36509TIP3 H166101 11.480 9.289 9.556 -2.7685 2.6066 -1.0959 36509TIP3 H266102 11.438 9.209 9.434 1.6011 -2.1256 0.1398 36510TIP3 OH266103 3.298 2.558 9.355 0.0381 0.1090 0.1016 36510TIP3 H166104 3.362 2.545 9.425 0.5161 -0.4011 -0.4255 36510TIP3 H266105 3.349 2.586 9.280 -0.3674 -0.2193 -0.3019 36511TIP3 OH266106 8.666 0.286 3.241 0.1245 0.3243 0.3211 36511TIP3 H166107 8.720 0.227 3.188 0.2359 0.4235 0.3229 36511TIP3 H266108 8.680 0.256 3.331 0.5951 0.6815 0.3724 36512TIP3 OH266109 9.126 5.140 1.879 -0.1813 0.1645 -0.0715 36512TIP3 H166110 9.060 5.203 1.849 -0.4090 0.4335 0.9559 36512TIP3 H266111 9.151 5.093 1.800 -0.6571 0.9435 -0.7051 36513TIP3 OH266112 6.741 0.141 11.317 -0.8973 0.4438 0.2286 36513TIP3 H166113 6.788 0.197 11.378 -1.7147 2.4136 -0.8516 36513TIP3 H266114 6.746 0.054 11.355 -0.0462 1.3313 2.2751 36514TIP3 OH266115 7.423 5.665 3.109 -0.0020 0.2931 0.0165 36514TIP3 H166116 7.499 5.620 3.146 -0.0892 -0.1746 -0.3580 36514TIP3 H266117 7.388 5.603 3.045 -1.5664 -0.1122 1.2206 36515TIP3 OH266118 9.753 4.934 13.174 -0.0739 -0.2811 -0.6823 36515TIP3 H166119 9.718 4.931 13.085 -0.5961 -0.0054 -0.4964 36515TIP3 H266120 9.846 4.914 13.165 -0.1741 -0.5029 -1.2580 36516TIP3 OH266121 9.019 2.400 8.767 0.6343 0.1331 0.0656 36516TIP3 H166122 8.988 2.415 8.856 0.3937 1.5911 -0.2348 36516TIP3 H266123 8.990 2.312 8.745 0.7331 -0.2624 1.4327 36517TIP3 OH266124 2.237 3.988 13.151 -0.5742 -0.3978 0.5589 36517TIP3 H166125 2.193 3.907 13.177 -1.7721 -0.0125 -0.2036 36517TIP3 H266126 2.311 3.959 13.097 -1.4532 -0.9702 -0.3594 36518TIP3 OH266127 2.981 7.075 1.113 0.2612 0.3832 -0.8850 36518TIP3 H166128 2.922 7.010 1.150 -0.3498 0.5347 -1.5913 36518TIP3 H266129 2.970 7.151 1.170 1.6360 -0.3736 0.4957 36519TIP3 OH266130 9.656 6.508 12.528 0.1287 0.8877 -0.6382 36519TIP3 H166131 9.736 6.463 12.501 -0.0559 -0.4725 0.9366 36519TIP3 H266132 9.643 6.575 12.461 2.0818 0.5624 -1.4209 36520TIP3 OH266133 6.784 2.144 1.125 0.2214 0.3662 0.4045 36520TIP3 H166134 6.718 2.174 1.062 0.5503 2.0721 0.8062 36520TIP3 H266135 6.868 2.159 1.080 0.3940 -0.1393 0.5563 36521TIP3 OH266136 8.056 4.189 10.975 0.0934 0.2578 0.3678 36521TIP3 H166137 8.147 4.198 10.947 0.3098 1.4572 1.3546 36521TIP3 H266138 8.009 4.162 10.897 1.0364 1.3206 -0.6059 36522TIP3 OH266139 3.010 9.282 1.171 0.1882 0.5788 -0.2855 36522TIP3 H166140 2.915 9.280 1.165 0.1930 0.8877 -0.4462 36522TIP3 H266141 3.040 9.216 1.108 0.1179 1.2544 -1.0325 36523TIP3 OH266142 3.761 5.711 12.997 0.1325 -0.4936 -0.0722 36523TIP3 H166143 3.671 5.715 13.031 0.5951 -1.3693 1.3386 36523TIP3 H266144 3.816 5.736 13.072 1.1820 -2.1054 -0.2645 36524TIP3 OH266145 11.029 11.651 10.769 -0.1648 -0.4166 -0.8536 36524TIP3 H166146 11.035 11.711 10.843 -0.5580 -2.2174 0.6827 36524TIP3 H266147 11.111 11.665 10.721 1.4775 -1.2588 1.5489 36525TIP3 OH266148 1.277 1.183 3.273 0.6343 -0.0421 -0.4348 36525TIP3 H166149 1.213 1.254 3.265 0.2645 -0.5463 -2.8895 36525TIP3 H266150 1.351 1.212 3.219 3.1876 1.0995 3.2816 36526TIP3 OH266151 3.676 6.406 11.396 0.6133 -0.2278 -0.2996 36526TIP3 H166152 3.634 6.380 11.479 -0.7622 1.8467 -0.2787 36526TIP3 H266153 3.711 6.324 11.361 -3.0962 -2.1407 -0.0882 36527TIP3 OH266154 11.375 9.359 12.381 -0.0731 0.3074 -0.0182 36527TIP3 H166155 11.400 9.298 12.450 -0.5937 1.1851 0.9758 36527TIP3 H266156 11.311 9.417 12.422 1.8663 2.8065 -0.3206 36528TIP3 OH266157 8.011 7.624 12.991 -0.6716 0.4145 0.1239 36528TIP3 H166158 8.000 7.583 12.905 1.2967 -0.2785 0.1488 36528TIP3 H266159 8.036 7.552 13.049 1.0664 1.3217 0.5708 36529TIP3 OH266160 0.142 5.025 10.620 0.3549 0.3433 0.0828 36529TIP3 H166161 0.145 4.977 10.538 -0.4067 -1.6668 1.1456 36529TIP3 H266162 0.233 5.028 10.650 0.3292 -1.5276 0.5164 36530TIP3 OH266163 0.949 0.175 2.440 0.1998 -0.4527 0.5083 36530TIP3 H166164 0.872 0.118 2.437 -0.9634 1.0027 1.2609 36530TIP3 H266165 0.989 0.167 2.353 -0.3142 -1.8566 0.3806 36531TIP3 OH266166 10.419 3.342 0.565 -0.0886 0.4780 -0.1465 36531TIP3 H166167 10.420 3.268 0.505 0.6948 1.2793 -1.1574 36531TIP3 H266168 10.335 3.336 0.609 0.8722 -2.3854 1.5764 36532TIP3 OH266169 11.042 3.190 8.974 -0.2021 0.1694 -0.0970 36532TIP3 H166170 11.138 3.187 8.971 0.0212 0.1769 3.1615 36532TIP3 H266171 11.018 3.121 9.036 -2.1636 1.1189 0.2908 36533TIP3 OH266172 9.108 3.655 3.545 0.1874 -0.0610 -0.1790 36533TIP3 H166173 9.077 3.569 3.574 -0.1369 -0.3182 -1.2469 36533TIP3 H266174 9.058 3.673 3.465 0.6029 0.9070 -0.2387 36534TIP3 OH266175 11.728 9.771 7.608 -0.7140 -0.8452 -0.0834 36534TIP3 H166176 11.795 9.704 7.589 0.7525 0.5871 -0.1653 36534TIP3 H266177 11.759 9.849 7.563 -3.3296 -0.5248 -1.5361 36535TIP3 OH266178 7.917 11.510 10.234 0.3541 -0.0282 -0.2588 36535TIP3 H166179 7.851 11.469 10.290 0.8479 0.3983 0.6603 36535TIP3 H266180 7.884 11.499 10.145 -1.8302 1.7333 0.2688 36536TIP3 OH266181 9.311 5.686 8.954 -0.0371 -0.3977 0.6643 36536TIP3 H166182 9.331 5.604 8.908 -1.0354 0.4122 -1.3668 36536TIP3 H266183 9.220 5.675 8.983 -1.2051 0.9333 -2.1025 36537TIP3 OH266184 6.564 8.622 4.112 -0.0433 0.1431 0.1539 36537TIP3 H166185 6.611 8.560 4.168 0.5023 2.4842 2.4917 36537TIP3 H266186 6.632 8.658 4.055 -0.5445 -2.0129 -1.9620 36538TIP3 OH266187 8.986 1.684 3.945 0.0554 0.0158 0.4652 36538TIP3 H166188 9.072 1.725 3.943 1.3197 -2.4462 0.2741 36538TIP3 H266189 8.934 1.739 4.004 2.1054 0.9201 1.5050 36539TIP3 OH266190 5.172 7.124 11.918 -0.1038 0.0224 0.3404 36539TIP3 H166191 5.194 7.050 11.861 1.5263 1.0504 -0.4631 36539TIP3 H266192 5.135 7.084 11.997 0.8378 -1.6527 -0.0205 36540TIP3 OH266193 5.255 3.527 3.251 0.0068 -0.3513 -0.5587 36540TIP3 H166194 5.213 3.519 3.337 -0.1549 0.9338 -0.4926 36540TIP3 H266195 5.347 3.546 3.272 -0.0668 0.1317 -0.6598 36541TIP3 OH266196 10.168 8.300 0.871 0.2737 -0.0851 0.1268 36541TIP3 H166197 10.098 8.249 0.913 0.8044 -0.5630 0.4459 36541TIP3 H266198 10.202 8.243 0.802 0.6010 -0.0095 0.2211 36542TIP3 OH266199 0.626 6.211 2.689 0.8675 0.2734 0.1354 36542TIP3 H166200 0.622 6.285 2.750 0.1531 0.8286 -0.5553 36542TIP3 H266201 0.535 6.201 2.659 1.3791 0.7510 -1.6839 36543TIP3 OH266202 3.490 4.371 1.339 -0.4990 0.3000 -0.7961 36543TIP3 H166203 3.571 4.339 1.377 -0.0563 2.7243 0.4963 36543TIP3 H266204 3.517 4.440 1.279 -1.4894 -0.6710 -2.4631 36544TIP3 OH266205 9.001 6.811 1.889 0.5891 0.3284 0.1752 36544TIP3 H166206 9.038 6.799 1.976 0.0448 0.2299 0.3903 36544TIP3 H266207 8.932 6.876 1.900 0.3772 0.1609 -0.1444 36545TIP3 OH266208 5.864 8.911 9.862 -0.4392 0.1462 0.1061 36545TIP3 H166209 5.917 8.989 9.877 -0.7953 0.3968 0.0951 36545TIP3 H266210 5.912 8.840 9.903 -0.8589 0.6343 1.4867 36546TIP3 OH266211 3.029 9.471 2.833 0.3795 0.6654 0.4206 36546TIP3 H166212 3.107 9.429 2.798 -1.0227 -1.1365 -0.7386 36546TIP3 H266213 3.016 9.430 2.918 0.3278 0.4745 0.3212 36547TIP3 OH266214 5.104 8.314 10.924 -0.0927 -0.2743 0.2591 36547TIP3 H166215 5.143 8.257 10.991 -0.8656 -1.2035 -0.0596 36547TIP3 H266216 5.121 8.402 10.955 -0.5047 -0.6862 1.7200 36548TIP3 OH266217 11.023 8.763 1.194 0.1616 -0.7939 0.3388 36548TIP3 H166218 11.057 8.674 1.205 -1.2836 -1.2343 1.5077 36548TIP3 H266219 10.940 8.752 1.148 -0.5168 -0.1605 1.3741 36549TIP3 OH266220 3.030 9.825 9.054 0.0816 0.1811 -0.8878 36549TIP3 H166221 3.063 9.770 8.983 1.9450 1.2392 -0.8994 36549TIP3 H266222 3.054 9.914 9.028 -0.8105 0.7570 0.2261 36550TIP3 OH266223 3.884 5.656 9.561 -0.2947 -0.0490 -0.4992 36550TIP3 H166224 3.910 5.565 9.574 -0.4916 0.1696 1.9629 36550TIP3 H266225 3.789 5.654 9.564 -0.2932 0.3983 1.5712 36551TIP3 OH266226 11.655 9.285 12.655 -0.0172 -0.8345 0.1162 36551TIP3 H166227 11.644 9.220 12.725 -0.5312 -0.2650 0.5801 36551TIP3 H266228 11.630 9.368 12.696 1.9713 -0.0994 -0.0582 36552TIP3 OH266229 8.793 10.878 1.445 -0.2831 0.9509 0.1076 36552TIP3 H166230 8.774 10.837 1.529 -0.1384 2.9228 1.1628 36552TIP3 H266231 8.882 10.848 1.423 -0.4273 0.2137 0.5163 36553TIP3 OH266232 9.413 6.116 10.284 0.2301 0.6127 0.1149 36553TIP3 H166233 9.361 6.042 10.253 -0.5896 0.9869 0.5351 36553TIP3 H266234 9.495 6.078 10.315 -0.2240 -0.1364 0.4168 36554TIP3 OH266235 9.908 8.629 3.910 -0.1649 0.0450 0.1106 36554TIP3 H166236 9.967 8.588 3.973 0.3896 -0.4587 -0.7136 36554TIP3 H266237 9.823 8.588 3.927 0.4417 -1.7276 -0.8914 36555TIP3 OH266238 6.262 11.794 8.063 -0.2970 -0.1315 0.3102 36555TIP3 H166239 6.325 11.856 8.099 1.7279 -1.3506 -0.9293 36555TIP3 H266240 6.296 11.708 8.088 -1.9787 -0.8271 0.3432 36556TIP3 OH266241 5.352 4.768 12.422 0.3111 -0.9247 0.0246 36556TIP3 H166242 5.286 4.787 12.488 0.2706 -2.9421 0.6403 36556TIP3 H266243 5.419 4.717 12.469 0.3054 -2.3783 -1.4305 36557TIP3 OH266244 5.746 5.551 11.882 0.0920 0.6395 0.2303 36557TIP3 H166245 5.830 5.558 11.928 1.5897 -1.6270 -1.8590 36557TIP3 H266246 5.741 5.632 11.830 2.2918 -0.1772 -1.4362 36558TIP3 OH266247 9.448 1.564 0.285 0.0656 -0.3922 -0.2497 36558TIP3 H166248 9.406 1.627 0.344 -0.4519 -0.0266 -0.9956 36558TIP3 H266249 9.390 1.559 0.209 1.5853 0.4714 -1.5265 36559TIP3 OH266250 9.772 4.219 3.474 -0.2035 -0.1295 -0.1675 36559TIP3 H166251 9.704 4.284 3.490 0.1795 0.3358 -0.4087 36559TIP3 H266252 9.851 4.257 3.512 -0.2953 -1.1794 1.1791 36560TIP3 OH266253 5.717 10.085 12.132 -0.3144 0.2828 0.3772 36560TIP3 H166254 5.643 10.097 12.073 -0.0429 2.2643 0.3976 36560TIP3 H266255 5.794 10.089 12.076 -0.1434 -0.1003 0.5776 36561TIP3 OH266256 10.076 4.555 12.677 -0.0356 0.0938 0.0944 36561TIP3 H166257 10.149 4.611 12.704 -0.0803 -0.0451 0.5093 36561TIP3 H266258 10.118 4.476 12.644 -0.0001 -0.0027 0.3696 36562TIP3 OH266259 4.691 7.848 8.805 0.0439 0.5618 0.1240 36562TIP3 H166260 4.761 7.903 8.768 1.5258 -0.1855 1.6867 36562TIP3 H266261 4.619 7.857 8.742 2.4550 -0.9058 -3.1618 36563TIP3 OH266262 6.853 10.281 10.457 0.3377 -0.0258 0.3752 36563TIP3 H166263 6.793 10.339 10.410 0.4930 -0.7568 -0.7870 36563TIP3 H266264 6.906 10.339 10.511 -0.7551 0.7211 0.6820 36564TIP3 OH266265 -0.005 6.788 3.500 -0.4492 -0.2375 -0.0002 36564TIP3 H166266 -0.007 6.734 3.421 0.2034 1.4650 -1.2392 36564TIP3 H266267 0.037 6.732 3.565 1.8296 -0.6645 -1.7099 36565TIP3 OH266268 3.903 1.370 10.583 -0.5621 0.0022 -0.0911 36565TIP3 H166269 3.822 1.392 10.629 -0.6158 -1.1903 0.4137 36565TIP3 H266270 3.972 1.395 10.644 -0.3974 2.9670 -1.3232 36566TIP3 OH266271 7.365 3.159 1.935 0.7693 -0.2755 0.5791 36566TIP3 H166272 7.336 3.127 1.849 0.7348 -1.1915 0.9201 36566TIP3 H266273 7.460 3.152 1.931 0.9173 1.5178 -0.0708 36567TIP3 OH266274 7.207 7.103 1.122 0.4225 0.3306 0.1730 36567TIP3 H166275 7.269 7.173 1.143 0.3523 0.6830 -0.7461 36567TIP3 H266276 7.236 7.029 1.175 0.9505 0.8242 0.5960 36568TIP3 OH266277 4.547 1.157 4.510 -0.1948 -0.6064 -0.1252 36568TIP3 H166278 4.641 1.141 4.520 -0.1784 -0.9308 -0.7651 36568TIP3 H266279 4.511 1.140 4.597 0.3128 -0.6782 0.0760 36569TIP3 OH266280 6.951 5.993 3.801 0.1318 0.0693 0.4351 36569TIP3 H166281 6.941 5.938 3.878 0.4119 1.0160 1.1690 36569TIP3 H266282 7.037 5.970 3.766 -0.7159 -1.6541 -0.6831 36570TIP3 OH266283 0.567 0.212 12.056 0.4083 -0.3427 0.7759 36570TIP3 H166284 0.586 0.288 12.001 0.5365 0.2174 1.5766 36570TIP3 H266285 0.652 0.186 12.091 0.5525 -1.6054 -0.4131 36571TIP3 OH266286 1.544 3.530 10.079 0.5888 -0.2722 0.7660 36571TIP3 H166287 1.469 3.573 10.038 0.5266 -0.1601 0.9983 36571TIP3 H266288 1.618 3.588 10.059 0.6006 -0.3437 0.6027 36572TIP3 OH266289 1.819 8.403 0.886 -0.2179 -0.3324 0.3744 36572TIP3 H166290 1.878 8.372 0.817 2.3064 -0.9247 2.6373 36572TIP3 H266291 1.801 8.325 0.939 -1.4988 0.2581 0.8471 36573TIP3 OH266292 7.134 9.135 12.463 0.8160 0.3233 0.6479 36573TIP3 H166293 7.109 9.127 12.371 -2.1610 1.8596 1.2080 36573TIP3 H266294 7.078 9.073 12.509 1.5806 0.2635 1.5422 36574TIP3 OH266295 7.491 1.843 10.259 -0.4006 0.1350 -0.0401 36574TIP3 H166296 7.442 1.890 10.192 0.2377 1.5021 0.4242 36574TIP3 H266297 7.573 1.890 10.268 0.2408 -1.0295 0.5125 36575TIP3 OH266298 10.491 10.361 4.191 0.1306 -0.4671 -0.8569 36575TIP3 H166299 10.479 10.312 4.273 2.0093 0.4335 0.0157 36575TIP3 H266300 10.430 10.434 4.197 -0.5915 -1.0568 -0.8327 36576TIP3 OH266301 0.662 10.579 3.782 -0.4221 -0.2274 -0.0951 36576TIP3 H166302 0.716 10.501 3.794 -1.4204 -0.9624 -0.2321 36576TIP3 H266303 0.723 10.645 3.749 0.2536 -1.2532 -0.9816 36577TIP3 OH266304 10.901 6.471 3.330 -1.1971 0.0076 0.2923 36577TIP3 H166305 10.978 6.414 3.326 -1.2671 -0.0433 -0.7843 36577TIP3 H266306 10.932 6.554 3.293 -0.9712 0.8354 2.2553 36578TIP3 OH266307 2.887 8.068 2.846 0.1594 -0.3186 0.2037 36578TIP3 H166308 2.941 8.126 2.900 -0.0179 0.9824 -0.9364 36578TIP3 H266309 2.925 7.981 2.858 1.5340 0.3126 0.6349 36579TIP3 OH266310 10.890 2.359 1.808 -0.2283 0.9676 -0.4016 36579TIP3 H166311 10.880 2.352 1.903 -0.8391 2.1849 -0.3595 36579TIP3 H266312 10.801 2.365 1.774 -0.0560 -0.2584 -1.1455 36580TIP3 OH266313 8.971 8.525 0.635 0.5341 -0.5886 0.3229 36580TIP3 H166314 8.910 8.594 0.664 3.1616 2.1948 -0.2787 36580TIP3 H266315 9.020 8.565 0.564 2.0544 -3.2592 -0.2717 36581TIP3 OH266316 3.749 8.467 12.404 -0.0156 -0.1016 0.1610 36581TIP3 H166317 3.752 8.498 12.314 0.6731 0.5446 0.4005 36581TIP3 H266318 3.776 8.542 12.457 -1.9657 0.0417 1.0433 36582TIP3 OH266319 1.694 7.892 3.298 -0.3424 0.1487 0.5975 36582TIP3 H166320 1.721 7.818 3.244 -0.6113 1.3955 -1.3264 36582TIP3 H266321 1.776 7.929 3.331 -0.1614 -0.4839 0.8622 36583TIP3 OH266322 11.575 4.067 9.857 0.2831 0.0832 0.1700 36583TIP3 H166323 11.497 4.118 9.837 -1.4047 -2.4686 -0.1681 36583TIP3 H266324 11.646 4.132 9.858 -1.2951 2.0593 -2.6080 36584TIP3 OH266325 6.758 3.883 0.694 0.2931 0.8042 -0.2674 36584TIP3 H166326 6.819 3.830 0.746 1.3255 1.1357 -1.1104 36584TIP3 H266327 6.749 3.964 0.744 -1.2281 -0.0672 0.9888 36585TIP3 OH266328 4.651 3.893 12.016 0.3572 -0.3576 -0.2737 36585TIP3 H166329 4.648 3.960 12.085 1.3055 2.2140 -2.5770 36585TIP3 H266330 4.729 3.841 12.037 -0.4033 -0.8691 1.5564 36586TIP3 OH266331 6.666 0.363 9.832 -0.2722 -0.8448 0.0482 36586TIP3 H166332 6.579 0.352 9.869 -0.9546 1.1290 -0.8496 36586TIP3 H266333 6.661 0.444 9.782 1.9205 -0.9992 -0.5245 36587TIP3 OH266334 9.885 5.929 10.778 0.3626 -0.3438 -0.1903 36587TIP3 H166335 9.814 5.992 10.765 0.6943 0.3980 1.3173 36587TIP3 H266336 9.850 5.846 10.748 -1.1205 0.0199 0.4682 36588TIP3 OH266337 9.042 4.992 0.136 -0.0125 0.4947 0.3113 36588TIP3 H166338 8.984 5.068 0.140 -0.7873 -0.0193 -0.8042 36588TIP3 H266339 8.992 4.926 0.090 0.9164 -0.4774 0.6582 36589TIP3 OH266340 4.642 7.720 4.522 -0.1710 -1.1825 0.7028 36589TIP3 H166341 4.605 7.778 4.455 0.9747 -2.6765 -1.3010 36589TIP3 H266342 4.565 7.686 4.568 -1.1343 -1.4720 -1.0314 36590TIP3 OH266343 9.649 10.346 11.961 0.0744 0.1206 -0.0762 36590TIP3 H166344 9.719 10.305 12.012 0.3007 -0.4612 -0.8377 36590TIP3 H266345 9.576 10.284 11.966 0.0509 0.1274 -0.3478 36591TIP3 OH266346 11.190 9.484 3.556 -0.1923 -0.3069 0.1013 36591TIP3 H166347 11.156 9.485 3.646 -0.2983 -0.2637 0.0607 36591TIP3 H266348 11.261 9.548 3.557 -1.1190 0.7552 -0.2074 36592TIP3 OH266349 6.232 4.560 3.233 -0.0057 -0.8223 0.2962 36592TIP3 H166350 6.268 4.633 3.284 -0.7563 -0.0230 -0.2857 36592TIP3 H266351 6.146 4.591 3.204 -1.0193 -2.5313 1.3114 36593TIP3 OH266352 7.482 2.715 0.193 0.1976 -0.3848 -0.4201 36593TIP3 H166353 7.567 2.752 0.218 -0.4788 -0.6719 2.6645 36593TIP3 H266354 7.427 2.792 0.179 0.5334 -0.2079 -0.8033 36594TIP3 OH266355 0.768 8.438 2.218 0.0316 -0.3610 -0.1714 36594TIP3 H166356 0.708 8.376 2.175 1.1639 -0.5328 -1.6091 36594TIP3 H266357 0.725 8.523 2.208 -0.6861 -0.6708 0.1925 36595TIP3 OH266358 0.794 2.691 9.511 -0.2536 0.2255 -0.3131 36595TIP3 H166359 0.841 2.670 9.431 -0.8582 0.1657 -0.6597 36595TIP3 H266360 0.796 2.611 9.563 0.8398 0.5023 0.0986 36596TIP3 OH266361 9.578 4.057 0.513 0.5826 0.4127 -0.4414 36596TIP3 H166362 9.653 4.061 0.454 0.3306 0.8381 -0.7396 36596TIP3 H266363 9.503 4.079 0.458 0.2847 0.3639 -0.0609 36597TIP3 OH266364 4.680 11.731 11.742 -0.1526 0.1762 0.4396 36597TIP3 H166365 4.717 11.650 11.778 0.1284 0.6903 1.3382 36597TIP3 H266366 4.610 11.701 11.683 0.9583 -0.7707 -0.4522 36598TIP3 OH266367 7.972 5.571 3.994 0.5333 0.0205 -0.6484 36598TIP3 H166368 7.906 5.534 4.052 -0.4287 0.5098 -1.4046 36598TIP3 H266369 8.007 5.645 4.043 0.0755 0.1319 -0.4828 36599TIP3 OH266370 0.099 11.145 4.456 -0.5417 0.2925 -0.0318 36599TIP3 H166371 0.136 11.193 4.382 -0.6460 -0.2166 -0.4211 36599TIP3 H266372 0.094 11.209 4.527 -1.1338 0.9774 -0.6892 36600TIP3 OH266373 10.158 3.138 1.505 0.5528 0.3869 0.6258 36600TIP3 H166374 10.072 3.156 1.468 0.3235 1.0452 1.4366 36600TIP3 H266375 10.145 3.144 1.600 1.1184 -1.2373 0.8408 36601TIP3 OH266376 2.632 10.356 10.903 -0.7027 0.2401 -0.9464 36601TIP3 H166377 2.684 10.419 10.853 1.5883 0.0209 0.9538 36601TIP3 H266378 2.685 10.339 10.982 -2.2296 -2.4452 -0.3841 36602TIP3 OH266379 3.850 1.068 12.243 -0.4862 -0.4122 0.4529 36602TIP3 H166380 3.771 1.030 12.203 -0.1494 -1.0755 0.4023 36602TIP3 H266381 3.818 1.112 12.321 -1.0082 -0.0277 0.0303 36603TIP3 OH266382 3.827 0.567 8.277 0.1497 0.1622 0.0898 36603TIP3 H166383 3.802 0.477 8.254 0.3841 0.4537 -1.4196 36603TIP3 H266384 3.894 0.556 8.345 -1.6517 -0.7005 1.8070 36604TIP3 OH266385 1.688 4.443 0.870 0.2363 -0.1749 0.3696 36604TIP3 H166386 1.678 4.351 0.845 -0.6899 0.2804 -1.0511 36604TIP3 H266387 1.652 4.492 0.797 2.1823 1.3867 0.3773 36605TIP3 OH266388 7.633 10.669 2.677 -0.5506 -0.1275 -0.0305 36605TIP3 H166389 7.645 10.591 2.623 1.2627 -1.6628 2.3492 36605TIP3 H266390 7.701 10.662 2.744 -1.5072 2.5778 1.3898 36606TIP3 OH266391 1.341 10.595 10.492 -0.1753 0.0526 0.2772 36606TIP3 H166392 1.283 10.575 10.419 -0.6368 -0.9420 0.8951 36606TIP3 H266393 1.426 10.612 10.451 -0.2423 -1.2307 -0.4532 36607TIP3 OH266394 11.429 9.483 4.844 0.2583 0.3260 -0.3355 36607TIP3 H166395 11.503 9.461 4.788 0.2898 -1.1225 0.2291 36607TIP3 H266396 11.402 9.400 4.883 -1.0405 0.9777 0.2420 36608TIP3 OH266397 1.675 10.406 8.239 0.1993 -0.3074 -0.2100 36608TIP3 H166398 1.635 10.324 8.270 0.1343 -0.0635 0.3699 36608TIP3 H266399 1.749 10.378 8.186 -0.0525 -0.7495 -0.3399 36609TIP3 OH266400 3.499 10.782 0.690 0.2758 0.5206 0.1005 36609TIP3 H166401 3.570 10.738 0.643 0.9007 2.4133 -0.8492 36609TIP3 H266402 3.504 10.873 0.661 -0.1743 1.5349 2.8289 36610TIP3 OH266403 5.921 11.668 9.678 -0.2052 0.0683 -0.0108 36610TIP3 H166404 5.949 11.758 9.661 1.6588 -0.4637 0.0278 36610TIP3 H266405 5.995 11.628 9.723 -0.3209 -1.9680 -1.5046 36611TIP3 OH266406 9.176 3.646 1.543 0.4724 0.3716 -0.6575 36611TIP3 H166407 9.089 3.612 1.567 -0.5416 1.4176 -2.6219 36611TIP3 H266408 9.188 3.723 1.599 1.3383 -1.2082 1.4603 36612TIP3 OH266409 4.131 2.738 0.198 -0.2556 0.3076 -0.4172 36612TIP3 H166410 4.063 2.672 0.187 -1.0372 1.0834 -0.3408 36612TIP3 H266411 4.115 2.775 0.285 1.9213 -1.3329 0.7724 36613TIP3 OH266412 8.062 3.028 11.237 0.1398 0.0441 -1.0123 36613TIP3 H166413 7.968 3.014 11.230 -0.0147 0.4883 0.0508 36613TIP3 H266414 8.101 2.946 11.205 -0.6476 -0.7727 0.0530 36614TIP3 OH266415 4.938 3.978 4.467 0.0182 -0.4862 -0.5208 36614TIP3 H166416 4.974 3.889 4.473 1.2634 0.0147 -0.0758 36614TIP3 H266417 5.004 4.027 4.417 -0.5333 0.2444 -0.5487 36615TIP3 OH266418 3.266 11.735 11.225 -0.2950 -0.3560 -0.4384 36615TIP3 H166419 3.259 11.742 11.321 1.3451 -4.7718 0.2160 36615TIP3 H266420 3.352 11.770 11.205 0.8072 -2.4702 0.3016 36616TIP3 OH266421 7.830 9.092 3.906 -0.0213 -0.2706 0.3690 36616TIP3 H166422 7.764 9.058 3.967 -1.2161 1.6695 0.2653 36616TIP3 H266423 7.880 9.016 3.880 -1.1264 -1.5643 1.8039 36617TIP3 OH266424 1.262 5.647 0.947 -0.0738 0.1612 0.2812 36617TIP3 H166425 1.186 5.696 0.917 0.1400 -0.8982 -2.2585 36617TIP3 H266426 1.290 5.597 0.870 2.0184 -0.9703 1.6815 36618TIP3 OH266427 4.699 1.911 11.216 -0.2802 0.1364 0.3426 36618TIP3 H166428 4.776 1.965 11.195 0.9291 -0.3055 3.2159 36618TIP3 H266429 4.730 1.821 11.205 -0.8919 -0.0381 0.0076 36619TIP3 OH266430 4.132 -0.010 1.145 -0.6207 -0.6845 0.3414 36619TIP3 H166431 4.107 -0.006 1.053 0.2634 0.9082 0.1305 36619TIP3 H266432 4.222 0.023 1.147 -0.6834 -0.5204 1.7889 36620TIP3 OH266433 1.978 8.168 0.162 0.2430 -0.2274 0.5333 36620TIP3 H166434 1.992 8.213 0.079 -0.2448 1.4259 1.3019 36620TIP3 H266435 1.956 8.237 0.224 0.0524 -1.4733 1.9337 36621TIP3 OH266436 6.251 3.482 4.299 -0.2573 -0.0670 0.1776 36621TIP3 H166437 6.276 3.400 4.258 -0.5404 -0.3474 0.5586 36621TIP3 H266438 6.247 3.462 4.393 -0.1352 0.4296 0.2911 36622TIP3 OH266439 11.291 0.635 12.852 0.1091 0.9550 -0.2514 36622TIP3 H166440 11.270 0.589 12.771 1.2121 0.2143 -0.1303 36622TIP3 H266441 11.221 0.700 12.861 -1.5217 -0.6865 -0.4278 36623TIP3 OH266442 5.801 6.421 4.291 -0.4310 -0.5938 0.0115 36623TIP3 H166443 5.713 6.420 4.253 -1.2287 -1.2274 1.7856 36623TIP3 H266444 5.829 6.513 4.284 -1.4723 -0.2727 -0.0402 36624TIP3 OH266445 5.188 7.934 0.707 -0.3521 -0.5143 0.4193 36624TIP3 H166446 5.115 7.874 0.718 -0.4856 -0.1814 1.5331 36624TIP3 H266447 5.265 7.885 0.735 0.2364 -1.5619 -2.6651 36625TIP3 OH266448 0.090 1.882 9.320 0.1024 -0.3535 0.1724 36625TIP3 H166449 0.090 1.798 9.275 0.1116 -0.3062 0.0845 36625TIP3 H266450 0.146 1.868 9.397 -1.3992 -0.9913 1.2109 36626TIP3 OH266451 6.945 2.117 11.300 -0.1426 0.1211 0.0424 36626TIP3 H166452 6.879 2.169 11.345 -0.2160 1.0033 -1.0403 36626TIP3 H266453 6.902 2.087 11.220 -0.1250 -1.7005 0.6679 36627TIP3 OH266454 10.020 3.993 0.896 -0.3569 0.2830 -0.0465 36627TIP3 H166455 10.079 4.014 0.823 -1.2410 0.3331 -0.7626 36627TIP3 H266456 10.050 3.908 0.928 -0.5219 -0.1679 -1.0622 36628TIP3 OH266457 0.161 6.032 9.188 -0.1706 0.4476 0.4603 36628TIP3 H166458 0.179 5.950 9.141 -0.8069 0.3801 0.3260 36628TIP3 H266459 0.200 6.100 9.133 -1.7327 0.4680 -0.6905 36629TIP3 OH266460 6.153 11.696 1.171 0.0555 -0.9226 0.1794 36629TIP3 H166461 6.067 11.729 1.197 0.4607 1.6609 -1.3744 36629TIP3 H266462 6.140 11.662 1.083 0.7543 0.4795 -0.5106 36630TIP3 OH266463 7.847 7.595 2.424 0.0999 -0.2736 0.2792 36630TIP3 H166464 7.856 7.575 2.330 1.4745 1.1257 0.0659 36630TIP3 H266465 7.754 7.614 2.436 -0.0119 0.0128 -0.9140 36631TIP3 OH266466 3.045 1.391 3.403 -0.4622 -0.3418 -0.5636 36631TIP3 H166467 2.963 1.346 3.382 -0.9904 0.0972 0.4688 36631TIP3 H266468 3.017 1.478 3.433 0.3110 -0.4682 0.5888 36632TIP3 OH266469 1.436 9.195 9.926 0.4830 -0.2166 -0.1597 36632TIP3 H166470 1.354 9.238 9.900 -0.1754 -1.5739 -0.4299 36632TIP3 H266471 1.487 9.191 9.845 0.8921 0.7637 0.0403 36633TIP3 OH266472 5.434 2.208 1.675 0.5222 -0.4428 0.4430 36633TIP3 H166473 5.492 2.202 1.599 1.1604 -0.2374 0.9056 36633TIP3 H266474 5.465 2.141 1.735 0.0128 -0.6111 0.5267 36634TIP3 OH266475 2.211 10.497 11.386 0.4898 -0.6048 -0.0233 36634TIP3 H166476 2.125 10.537 11.403 0.7039 -0.1259 -0.0463 36634TIP3 H266477 2.245 10.476 11.473 1.5787 1.8331 0.2188 36635TIP3 OH266478 4.218 0.858 2.598 -0.4542 -0.1690 -0.3211 36635TIP3 H166479 4.278 0.817 2.535 -0.5136 -0.8081 0.0285 36635TIP3 H266480 4.138 0.806 2.592 -1.1003 0.8560 -0.9916 36636TIP3 OH266481 11.563 5.287 0.549 -0.2120 0.1779 -0.1565 36636TIP3 H166482 11.628 5.355 0.565 -0.1609 -0.0514 0.6753 36636TIP3 H266483 11.569 5.229 0.625 -3.4626 1.7945 1.5733 36637TIP3 OH266484 10.017 4.926 12.602 -0.4787 0.1864 0.2519 36637TIP3 H166485 9.938 4.894 12.558 -0.5206 0.0456 0.4268 36637TIP3 H266486 10.060 4.846 12.635 0.2533 0.1720 -0.7038 36638TIP3 OH266487 2.485 8.292 9.798 0.0931 0.8122 0.3802 36638TIP3 H166488 2.536 8.216 9.768 -0.7093 0.5671 -0.4094 36638TIP3 H266489 2.548 8.364 9.800 0.6829 0.3068 0.3446 36639TIP3 OH266490 7.741 8.272 11.102 0.1755 0.0293 0.8022 36639TIP3 H166491 7.762 8.185 11.068 -2.2559 0.1920 -1.5101 36639TIP3 H266492 7.713 8.256 11.192 0.2748 -1.5361 0.5886 36640TIP3 OH266493 3.794 2.371 4.514 0.4232 0.1787 -0.4767 36640TIP3 H166494 3.834 2.308 4.574 0.6950 1.3921 0.6792 36640TIP3 H266495 3.724 2.412 4.565 -0.0860 0.4448 -1.3699 36641TIP3 OH266496 11.096 5.370 12.907 0.4315 0.1607 0.1518 36641TIP3 H166497 11.122 5.457 12.936 1.8842 -0.0770 -0.3442 36641TIP3 H266498 11.156 5.310 12.953 -0.1907 -0.5331 0.0744 36642TIP3 OH266499 2.843 11.519 11.506 -0.8500 0.2062 0.2912 36642TIP3 H166500 2.857 11.446 11.445 0.1713 -0.6834 1.5241 36642TIP3 H266501 2.801 11.586 11.453 -0.2934 -0.6412 -1.3177 36643TIP3 OH266502 1.394 5.466 0.738 -0.5567 0.4192 0.0641 36643TIP3 H166503 1.365 5.502 0.654 -2.0773 0.6210 0.6446 36643TIP3 H266504 1.450 5.533 0.775 -1.5720 1.2540 0.1322 36644TIP3 OH266505 6.586 6.690 8.688 -0.2305 -0.3752 -0.3871 36644TIP3 H166506 6.646 6.616 8.688 -0.0385 -0.2519 -1.9080 36644TIP3 H266507 6.626 6.754 8.629 -0.8972 0.5210 0.0938 36645TIP3 OH266508 8.443 0.124 3.424 -0.2322 0.0451 0.5385 36645TIP3 H166509 8.517 0.080 3.467 1.1907 1.7365 -0.0511 36645TIP3 H266510 8.443 0.212 3.461 -0.8424 0.6093 -0.7493 36646TIP3 OH266511 4.242 4.467 4.362 -0.0997 -0.0822 -0.1023 36646TIP3 H166512 4.286 4.503 4.438 -1.2326 1.8452 -0.2832 36646TIP3 H266513 4.303 4.480 4.290 -0.3191 1.2001 -0.0844 36647TIP3 OH266514 5.967 10.931 0.708 -0.1814 -0.4271 -0.4752 36647TIP3 H166515 5.960 11.022 0.738 -1.2401 -0.8715 0.7165 36647TIP3 H266516 6.059 10.921 0.683 0.1175 0.7553 0.0891 36648TIP3 OH266517 4.509 2.917 2.750 0.1180 -0.2512 0.3650 36648TIP3 H166518 4.557 2.857 2.693 -1.8672 0.0174 -1.6926 36648TIP3 H266519 4.437 2.865 2.786 0.4459 0.0018 1.4504 36649TIP3 OH266520 3.598 8.422 0.029 0.1813 0.1828 -0.6433 36649TIP3 H166521 3.563 8.335 0.049 -1.8145 1.4285 1.9454 36649TIP3 H266522 3.526 8.467 -0.016 0.9046 0.7343 -1.2653 36650TIP3 OH266523 10.985 4.297 0.052 0.1003 0.7889 0.8447 36650TIP3 H166524 10.907 4.352 0.044 -0.2435 0.0903 -1.1506 36650TIP3 H266525 11.058 4.359 0.049 -0.3400 1.3345 1.2256 36651TIP3 OH266526 2.703 2.142 11.269 -0.0673 -0.3430 -0.7477 36651TIP3 H166527 2.677 2.072 11.210 -0.6133 -0.8073 0.0306 36651TIP3 H266528 2.718 2.217 11.211 -0.9994 -0.6647 -1.4403 36652TIP3 OH266529 10.751 7.844 3.827 0.0647 -0.4354 0.0174 36652TIP3 H166530 10.774 7.787 3.901 0.9770 1.1303 0.9908 36652TIP3 H266531 10.829 7.845 3.772 0.5570 0.8578 0.6887 36653TIP3 OH266532 1.771 0.847 8.493 0.0056 -0.0289 0.0725 36653TIP3 H166533 1.812 0.922 8.536 0.2578 -0.2061 0.1432 36653TIP3 H266534 1.732 0.797 8.564 0.7538 -0.5248 0.1362 36654TIP3 OH266535 5.961 0.727 9.862 0.0791 -0.0430 0.3659 36654TIP3 H166536 6.033 0.768 9.909 0.6009 1.9892 -1.9886 36654TIP3 H266537 5.890 0.792 9.864 -1.4338 -1.6240 1.8413 36655TIP3 OH266538 7.060 7.647 9.447 0.5820 0.1300 -0.3780 36655TIP3 H166539 7.132 7.611 9.397 0.8104 -2.0722 1.4116 36655TIP3 H266540 7.100 7.715 9.501 1.2982 -0.8949 0.4123 36656TIP3 OH266541 4.053 0.308 3.762 -0.0867 1.1545 0.3519 36656TIP3 H166542 3.958 0.305 3.767 -0.1220 2.2750 0.4925 36656TIP3 H266543 4.072 0.381 3.703 0.7002 2.6996 2.3969 36657TIP3 OH266544 4.920 6.596 12.773 0.0907 -0.2777 0.0989 36657TIP3 H166545 4.945 6.522 12.718 1.1068 -0.9683 1.4384 36657TIP3 H266546 4.844 6.564 12.822 -0.1455 -0.0404 -0.1090 36658TIP3 OH266547 0.028 10.474 3.460 -0.1469 -0.1812 0.5628 36658TIP3 H166548 -0.040 10.532 3.425 -0.1513 -1.0667 -0.9807 36658TIP3 H266549 0.055 10.516 3.541 -0.7086 1.5759 -0.0990 36659TIP3 OH266550 11.778 3.136 8.057 0.0869 0.0464 -0.4500 36659TIP3 H166551 11.782 3.189 7.977 -1.2248 1.5629 0.4279 36659TIP3 H266552 11.735 3.055 8.029 -0.3347 0.5424 -1.2983 36660TIP3 OH266553 2.172 3.110 3.281 0.6313 0.3921 0.2067 36660TIP3 H166554 2.103 3.139 3.222 -0.5287 -1.4313 0.5921 36660TIP3 H266555 2.228 3.187 3.293 -0.1604 1.3287 -1.7441 36661TIP3 OH266556 10.159 2.889 0.438 0.0310 0.3950 -0.2280 36661TIP3 H166557 10.105 2.847 0.371 0.4627 0.8857 -0.9011 36661TIP3 H266558 10.249 2.870 0.412 0.2113 0.9815 -0.0598 36662TIP3 OH266559 3.085 2.242 0.485 -0.2762 -0.2009 -0.1682 36662TIP3 H166560 3.124 2.324 0.515 -1.6050 0.1485 0.7201 36662TIP3 H266561 3.058 2.259 0.395 0.7784 -0.1600 -0.4839 36663TIP3 OH266562 1.039 5.467 12.217 0.4196 0.3979 -0.3424 36663TIP3 H166563 0.953 5.508 12.220 1.3436 2.4322 1.0641 36663TIP3 H266564 1.094 5.529 12.170 1.4829 -0.1010 0.1996 36664TIP3 OH266565 4.624 7.365 0.847 -0.4638 -0.1998 -0.5123 36664TIP3 H166566 4.536 7.400 0.836 -0.9389 -1.6510 -1.8998 36664TIP3 H266567 4.612 7.270 0.841 0.9819 -0.5359 1.1423 36665TIP3 OH266568 1.767 4.715 4.783 -0.2996 0.2208 -0.8927 36665TIP3 H166569 1.790 4.632 4.825 -3.4690 -0.2567 0.1725 36665TIP3 H266570 1.723 4.765 4.852 0.0860 2.1407 -1.9802 36666TIP3 OH266571 1.281 2.490 0.064 -0.3162 0.2933 0.1444 36666TIP3 H166572 1.294 2.577 0.027 -2.3982 -0.1125 -1.8119 36666TIP3 H266573 1.300 2.430 -0.008 -0.6168 -0.7821 0.9324 36667TIP3 OH266574 11.064 9.997 1.620 0.0870 0.2856 -0.2609 36667TIP3 H166575 11.104 10.034 1.699 -0.8127 1.7213 -0.4413 36667TIP3 H266576 11.131 10.009 1.553 -0.2421 1.8413 -0.3585 36668TIP3 OH266577 2.193 11.461 12.855 -0.5911 -0.2120 0.3633 36668TIP3 H166578 2.123 11.414 12.900 -1.4853 1.2238 0.5547 36668TIP3 H266579 2.269 11.404 12.862 -0.8149 -0.3046 3.2382 36669TIP3 OH266580 4.493 8.878 12.945 -0.1302 -0.0217 0.3101 36669TIP3 H166581 4.448 8.794 12.947 -0.4596 0.1612 0.9173 36669TIP3 H266582 4.542 8.881 13.028 1.4971 -0.4767 -0.5949 36670TIP3 OH266583 7.467 10.961 2.664 -0.0841 0.4810 0.2945 36670TIP3 H166584 7.393 10.908 2.695 1.1252 -0.8630 0.9710 36670TIP3 H266585 7.528 10.898 2.625 1.5482 1.2944 1.4210 36671TIP3 OH266586 11.096 5.262 8.649 0.0099 0.2284 -0.0239 36671TIP3 H166587 11.108 5.244 8.742 -1.5593 0.8285 0.3148 36671TIP3 H266588 11.064 5.352 8.646 -0.5886 -0.0112 -1.1025 36672TIP3 OH266589 2.273 0.625 3.321 0.9477 -0.3961 -0.0430 36672TIP3 H166590 2.305 0.535 3.321 -1.5018 -1.3663 1.1497 36672TIP3 H266591 2.244 0.640 3.411 -0.2582 0.9676 -0.6174 36673TIP3 OH266592 9.982 1.128 0.345 -0.7719 0.2455 0.5149 36673TIP3 H166593 9.980 1.055 0.407 -1.5016 -1.1220 -1.0369 36673TIP3 H266594 9.988 1.086 0.259 1.5432 2.0880 -0.3254 36674TIP3 OH266595 0.900 2.658 2.682 0.6723 -0.1025 0.6256 36674TIP3 H166596 0.983 2.648 2.636 0.2159 -1.3042 0.0145 36674TIP3 H266597 0.924 2.686 2.770 1.7552 -1.0115 0.6314 36675TIP3 OH266598 8.907 2.843 2.138 0.3268 0.0516 0.0607 36675TIP3 H166599 8.929 2.804 2.054 -2.4212 0.2951 -0.8639 36675TIP3 H266600 8.835 2.790 2.172 2.0098 -0.6868 2.8494 36676TIP3 OH266601 8.874 0.846 9.659 -0.0379 -0.5671 -0.0280 36676TIP3 H166602 8.852 0.828 9.750 0.0402 3.5455 0.9608 36676TIP3 H266603 8.789 0.852 9.615 -0.1775 -0.3264 0.2701 36677TIP3 OH266604 9.008 5.705 8.343 -0.3839 -0.0739 -0.3479 36677TIP3 H166605 8.933 5.681 8.287 -0.4093 -1.8906 0.3981 36677TIP3 H266606 9.004 5.800 8.348 -3.0878 -0.1404 0.2296 36678TIP3 OH266607 6.125 1.047 8.516 -0.1107 0.1886 0.2320 36678TIP3 H166608 6.178 1.081 8.443 1.8150 0.3205 1.6230 36678TIP3 H266609 6.153 0.957 8.527 1.2810 0.8024 2.1930 36679TIP3 OH266610 3.365 0.944 2.808 -0.4110 -0.0405 0.1944 36679TIP3 H166611 3.345 0.856 2.774 1.4059 -0.0060 -1.1356 36679TIP3 H266612 3.433 0.977 2.749 0.2083 1.5696 1.7311 36680TIP3 OH266613 2.388 4.213 0.029 0.3802 0.1831 0.3905 36680TIP3 H166614 2.309 4.165 0.003 2.0098 -1.9535 -0.9281 36680TIP3 H266615 2.406 4.183 0.118 0.5578 -0.5167 0.1215 36681TIP3 OH266616 0.284 1.384 1.986 0.0387 0.4797 -0.0330 36681TIP3 H166617 0.276 1.302 1.938 -0.6772 1.1880 -1.1817 36681TIP3 H266618 0.270 1.361 2.078 2.1908 -1.0471 -0.0015 36682TIP3 OH266619 7.046 0.603 5.275 0.0881 0.9073 -0.1980 36682TIP3 H166620 6.996 0.594 5.356 0.9830 0.3310 0.3033 36682TIP3 H266621 7.137 0.616 5.304 0.3633 1.0433 -1.1020 36683TIP3 OH266622 8.654 2.163 4.577 0.4264 -0.7001 -0.8882 36683TIP3 H166623 8.668 2.178 4.670 1.6992 2.3271 -1.4366 36683TIP3 H266624 8.741 2.139 4.543 0.8624 1.8169 -1.7683 36684TIP3 OH266625 9.466 3.329 1.981 -0.0446 0.1895 0.6063 36684TIP3 H166626 9.404 3.396 1.953 -0.4935 0.1040 1.3590 36684TIP3 H266627 9.457 3.326 2.077 2.4816 1.5375 0.9895 36685TIP3 OH266628 4.184 11.234 10.188 -0.3212 -0.4291 -0.3996 36685TIP3 H166629 4.103 11.281 10.205 0.3449 0.5146 0.2382 36685TIP3 H266630 4.241 11.298 10.147 0.9433 -0.3418 1.3663 36686TIP3 OH266631 1.492 6.560 3.620 0.6269 0.1052 0.6627 36686TIP3 H166632 1.538 6.540 3.539 -0.1574 0.6536 0.0680 36686TIP3 H266633 1.490 6.477 3.668 -0.7382 -0.7844 -0.8316 36687TIP3 OH266634 11.274 9.769 12.327 0.4504 -0.0681 0.0126 36687TIP3 H166635 11.223 9.727 12.258 -2.3529 1.1203 1.1995 36687TIP3 H266636 11.261 9.863 12.311 2.5179 0.3086 0.2701 36688TIP3 OH266637 7.616 8.237 1.944 0.3010 0.3377 0.3451 36688TIP3 H166638 7.619 8.142 1.944 -0.8428 0.2288 -2.2083 36688TIP3 H266639 7.707 8.265 1.931 0.9285 -0.2602 2.8169 36689TIP3 OH266640 1.639 5.869 4.560 0.2148 -0.0221 -0.0293 36689TIP3 H166641 1.614 5.840 4.648 0.6104 0.0417 0.1064 36689TIP3 H266642 1.638 5.965 4.566 -2.2698 0.0566 -0.8061 36690TIP3 OH266643 2.171 2.073 12.234 -0.0496 0.6136 -0.0446 36690TIP3 H166644 2.090 2.102 12.194 0.7625 0.6157 -1.7490 36690TIP3 H266645 2.202 2.002 12.178 0.6257 -0.0779 1.1501 36691TIP3 OH266646 7.070 1.757 3.681 -0.2466 0.0655 1.0123 36691TIP3 H166647 7.048 1.778 3.772 1.1902 -1.0391 1.6653 36691TIP3 H266648 7.129 1.682 3.688 -0.2506 -0.1542 -0.8592 36692TIP3 OH266649 1.693 6.471 9.618 0.3924 0.2733 -0.3652 36692TIP3 H166650 1.783 6.438 9.619 -0.4054 -2.1442 -0.2034 36692TIP3 H266651 1.675 6.493 9.709 0.1528 -1.3786 0.0156 36693TIP3 OH266652 0.497 2.496 1.734 -0.5856 -0.5872 0.6093 36693TIP3 H166653 0.414 2.453 1.715 -0.7872 -0.2240 0.6493 36693TIP3 H266654 0.473 2.587 1.750 0.1297 0.2793 -2.4693 36694TIP3 OH266655 3.468 0.747 2.327 0.0363 0.2449 -0.1693 36694TIP3 H166656 3.391 0.691 2.316 -0.0500 0.4413 -0.5886 36694TIP3 H266657 3.432 0.835 2.340 0.1436 0.0832 1.3708 36695TIP3 OH266658 7.275 11.716 2.627 -0.3547 -0.0131 -0.1846 36695TIP3 H166659 7.243 11.806 2.628 -1.1433 -0.2627 1.7222 36695TIP3 H266660 7.343 11.715 2.694 -0.6706 -0.9248 0.1330 36696TIP3 OH266661 9.354 10.919 10.792 0.1016 0.0976 -0.1205 36696TIP3 H166662 9.371 10.989 10.855 0.4321 0.4055 -0.5444 36696TIP3 H266663 9.438 10.874 10.781 -0.4402 -1.3258 1.2649 36697TIP3 OH266664 8.490 3.576 11.436 0.1674 0.3256 0.0688 36697TIP3 H166665 8.516 3.530 11.356 1.7382 -0.8967 1.2052 36697TIP3 H266666 8.573 3.608 11.473 -0.8148 4.0567 -0.5496 36698TIP3 OH266667 3.165 11.473 0.875 -0.0674 0.0482 -0.4468 36698TIP3 H166668 3.088 11.416 0.869 1.4129 -1.8961 -2.7273 36698TIP3 H266669 3.136 11.556 0.837 -1.3697 -0.2656 -0.1754 36699TIP3 OH266670 6.836 2.972 1.428 0.4035 0.3630 0.2088 36699TIP3 H166671 6.765 2.925 1.385 0.7143 -0.8818 0.9875 36699TIP3 H266672 6.863 3.039 1.365 -1.4636 0.9037 -0.0907 36700TIP3 OH266673 7.776 3.953 0.285 -0.4092 0.2812 -0.2404 36700TIP3 H166674 7.829 4.027 0.314 -0.4044 -0.4375 1.7458 36700TIP3 H266675 7.764 3.967 0.191 1.4201 1.6295 -0.3247 36701TIP3 OH266676 1.005 1.627 11.190 0.8694 0.4581 -0.5766 36701TIP3 H166677 1.043 1.675 11.263 -1.2329 0.9975 0.2400 36701TIP3 H266678 0.912 1.619 11.212 0.6942 -1.8674 -1.8587 36702TIP3 OH266679 9.714 7.130 3.156 0.5556 -0.8948 -1.1715 36702TIP3 H166680 9.755 7.207 3.195 0.6294 -2.1093 1.2747 36702TIP3 H266681 9.735 7.137 3.063 3.4414 0.2954 -0.5217 36703TIP3 OH266682 0.640 11.543 8.555 0.6032 0.2873 -0.3250 36703TIP3 H166683 0.565 11.488 8.578 -1.7560 2.5940 -1.8447 36703TIP3 H266684 0.651 11.602 8.629 -0.8181 1.5582 -1.0597 36704TIP3 OH266685 7.932 8.534 0.483 -0.1588 0.0265 -0.2252 36704TIP3 H166686 7.891 8.615 0.512 -0.6341 0.5597 -2.2100 36704TIP3 H266687 7.958 8.551 0.393 1.1777 -1.5160 -0.1819 36705TIP3 OH266688 4.043 11.308 3.007 0.3743 -0.5508 0.2708 36705TIP3 H166689 3.977 11.317 2.938 -0.1926 1.7909 1.0221 36705TIP3 H266690 4.027 11.222 3.045 -0.5916 -1.0671 -1.1940 36706TIP3 OH266691 11.626 3.333 10.393 -0.3687 0.5169 0.2121 36706TIP3 H166692 11.578 3.332 10.310 0.8165 -0.2671 -0.4971 36706TIP3 H266693 11.709 3.374 10.371 0.8172 -1.6249 0.4692 36707TIP3 OH266694 1.449 3.654 12.245 -0.0480 -0.1141 0.9416 36707TIP3 H166695 1.468 3.670 12.338 -2.1213 -0.9075 1.5660 36707TIP3 H266696 1.404 3.733 12.216 3.1894 1.4434 -0.3224 36708TIP3 OH266697 10.950 6.537 3.596 -0.5475 -0.1292 -0.2217 36708TIP3 H166698 10.904 6.498 3.670 -1.1493 0.8792 -0.0397 36708TIP3 H266699 10.885 6.542 3.526 -0.5060 0.5810 -0.2204 36709TIP3 OH266700 11.351 5.208 1.655 -0.0157 -0.5758 -0.5571 36709TIP3 H166701 11.272 5.257 1.632 -0.8573 -1.7141 -0.1862 36709TIP3 H266702 11.412 5.274 1.688 0.1136 0.6790 -3.1079 36710TIP3 OH266703 1.808 9.337 9.134 -0.4925 0.4727 0.3184 36710TIP3 H166704 1.842 9.380 9.055 -1.9417 -0.9685 -1.1589 36710TIP3 H266705 1.866 9.367 9.204 1.5571 0.9167 -1.4618 36711TIP3 OH266706 6.595 10.023 11.096 -0.2460 -0.1081 0.1154 36711TIP3 H166707 6.542 9.944 11.113 0.8098 -0.6492 0.9832 36711TIP3 H266708 6.644 10.037 11.177 -1.4741 2.3180 0.5371 36712TIP3 OH266709 8.222 5.521 9.702 0.7912 0.2879 0.0719 36712TIP3 H166710 8.279 5.582 9.750 -0.8616 1.6533 0.4084 36712TIP3 H266711 8.134 5.556 9.715 -0.0127 -1.0570 -1.4459 36713TIP3 OH266712 4.268 2.191 1.842 -0.3389 0.1675 -0.6700 36713TIP3 H166713 4.180 2.225 1.858 0.3260 0.8887 2.0268 36713TIP3 H266714 4.266 2.101 1.876 0.0093 0.2987 -0.2796 36714TIP3 OH266715 0.752 10.672 2.029 0.1780 0.1929 0.0904 36714TIP3 H166716 0.835 10.714 2.053 0.7799 -0.3249 -1.0243 36714TIP3 H266717 0.702 10.670 2.111 1.9476 -1.0282 1.2336 36715TIP3 OH266718 4.757 1.144 11.186 0.4805 -0.6793 -0.1728 36715TIP3 H166719 4.793 1.131 11.274 -0.0795 1.0880 0.3654 36715TIP3 H266720 4.689 1.078 11.177 0.0459 -0.4047 1.0219 36716TIP3 OH266721 2.910 0.032 11.766 -0.0578 -0.3996 -0.8266 36716TIP3 H166722 2.975 0.101 11.781 -0.5857 -0.2540 1.0893 36716TIP3 H266723 2.962 -0.047 11.752 0.5415 0.1609 -1.9001 36717TIP3 OH266724 7.903 8.995 1.429 0.1817 0.0763 0.0756 36717TIP3 H166725 7.938 8.977 1.342 -0.0815 -2.3187 0.3990 36717TIP3 H266726 7.843 8.923 1.446 -1.9684 1.9800 1.1383 36718TIP3 OH266727 7.270 6.112 9.093 0.2911 0.3857 -0.8256 36718TIP3 H166728 7.316 6.045 9.142 -0.2287 -1.5767 -2.8670 36718TIP3 H266729 7.336 6.179 9.075 1.3696 -0.5838 -0.5358 36719TIP3 OH266730 3.450 7.218 11.077 0.1732 0.3257 0.2247 36719TIP3 H166731 3.455 7.146 11.014 1.1493 0.7400 -0.1991 36719TIP3 H266732 3.427 7.294 11.024 -0.0421 0.4760 0.5375 36720TIP3 OH266733 10.802 11.122 3.618 -0.0561 -0.5520 -0.1655 36720TIP3 H166734 10.755 11.041 3.637 -0.0470 -1.0945 -2.2884 36720TIP3 H266735 10.756 11.189 3.669 -2.6636 -1.1960 -1.5490 36721TIP3 OH266736 1.243 5.940 3.251 0.0799 0.0328 -0.4796 36721TIP3 H166737 1.175 5.998 3.284 -1.4414 -1.9756 0.1205 36721TIP3 H266738 1.214 5.916 3.163 0.7402 0.2251 -0.7572 36722TIP3 OH266739 8.657 4.166 10.569 -0.0254 -0.1962 0.1841 36722TIP3 H166740 8.637 4.258 10.586 1.8316 0.2534 0.1927 36722TIP3 H266741 8.713 4.168 10.491 1.0224 -1.1951 0.8826 36723TIP3 OH266742 10.389 7.388 0.842 -0.0546 0.1761 -0.3049 36723TIP3 H166743 10.374 7.378 0.748 -1.0947 0.8610 -0.2309 36723TIP3 H266744 10.307 7.424 0.875 0.8802 1.5615 0.6043 36724TIP3 OH266745 10.921 8.065 4.075 0.3468 0.3980 0.1894 36724TIP3 H166746 10.849 8.126 4.063 -0.1042 -0.1445 0.0600 36724TIP3 H266747 10.958 8.054 3.987 -0.4560 -0.5630 -0.0495 36725TIP3 OH266748 9.592 9.599 12.314 -0.0435 -0.2598 0.2886 36725TIP3 H166749 9.638 9.675 12.351 -0.6850 0.2204 0.1301 36725TIP3 H266750 9.507 9.634 12.287 0.4374 -0.5396 -1.7984 36726TIP3 OH266751 11.189 8.926 1.967 -0.6256 0.0591 0.0249 36726TIP3 H166752 11.208 8.850 1.911 0.1994 0.8137 -0.7663 36726TIP3 H266753 11.139 8.890 2.040 -0.4873 -1.2019 -0.4647 36727TIP3 OH266754 6.003 3.350 12.748 0.1036 -0.4786 0.1165 36727TIP3 H166755 5.980 3.377 12.838 1.8205 0.6330 0.2609 36727TIP3 H266756 6.098 3.339 12.750 0.2493 0.1700 -1.7153 36728TIP3 OH266757 6.838 7.530 9.881 0.2461 0.4683 0.4488 36728TIP3 H166758 6.901 7.545 9.811 -0.6166 -1.1906 -0.7480 36728TIP3 H266759 6.752 7.544 9.840 -0.2408 0.4012 1.4181 36729TIP3 OH266760 5.727 8.132 3.720 -0.1346 0.0082 -0.2378 36729TIP3 H166761 5.650 8.141 3.665 -0.1620 0.2199 -0.1645 36729TIP3 H266762 5.692 8.111 3.807 -0.0813 -0.5838 -0.3569 36730TIP3 OH266763 3.533 1.507 12.135 -0.1318 -0.0202 0.4315 36730TIP3 H166764 3.599 1.525 12.069 0.9125 -3.3557 0.3679 36730TIP3 H266765 3.579 1.512 12.219 0.4899 -2.8591 0.3586 36731TIP3 OH266766 0.131 0.921 2.702 -0.6320 -0.1459 -0.3198 36731TIP3 H166767 0.181 0.875 2.769 0.1798 1.1578 0.0091 36731TIP3 H266768 0.178 0.904 2.620 0.0460 0.6027 -0.0990 36732TIP3 OH266769 10.716 5.032 11.631 0.4032 -0.3679 -0.3657 36732TIP3 H166770 10.762 5.032 11.546 2.1499 1.1000 0.4888 36732TIP3 H266771 10.760 4.964 11.682 1.4202 0.7546 0.3137 36733TIP3 OH266772 6.105 0.148 12.140 0.3183 0.0352 -0.6271 36733TIP3 H166773 6.184 0.199 12.126 -0.2736 0.6463 -1.9041 36733TIP3 H266774 6.133 0.057 12.135 1.3478 0.1956 1.4508 36734TIP3 OH266775 5.110 3.293 0.100 -0.1090 0.0687 0.4279 36734TIP3 H166776 5.121 3.362 0.036 -0.0301 -0.6615 -0.3600 36734TIP3 H266777 5.134 3.333 0.184 -1.0977 1.2991 0.1578 36735TIP3 OH266778 6.270 3.393 9.596 -0.2470 -0.2699 0.6789 36735TIP3 H166779 6.230 3.409 9.681 -0.0128 -1.4302 1.0229 36735TIP3 H266780 6.238 3.307 9.570 -0.1498 -0.0225 -0.3133 36736TIP3 OH266781 6.179 1.116 9.434 0.8391 -0.2884 -0.8213 36736TIP3 H166782 6.243 1.057 9.394 0.7836 -3.3510 2.9914 36736TIP3 H266783 6.095 1.090 9.395 1.2505 0.3774 -2.2549 36737TIP3 OH266784 0.128 4.172 12.264 -0.0464 0.4949 0.7849 36737TIP3 H166785 0.072 4.121 12.323 -0.4271 0.1424 0.1382 36737TIP3 H266786 0.107 4.263 12.283 -0.7258 0.3690 0.6651 36738TIP3 OH266787 4.663 1.930 4.336 0.0539 -0.2132 -0.3921 36738TIP3 H166788 4.684 1.994 4.404 0.0401 0.9924 -1.4948 36738TIP3 H266789 4.614 1.979 4.270 -3.7618 -2.1885 0.6229 36739TIP3 OH266790 10.192 10.527 2.928 0.2862 0.3286 0.6446 36739TIP3 H166791 10.105 10.568 2.933 0.1284 -0.1503 2.4530 36739TIP3 H266792 10.249 10.587 2.976 0.4912 -0.4487 1.4004 36740TIP3 OH266793 6.252 10.658 3.385 -0.4603 -0.4795 -0.5041 36740TIP3 H166794 6.226 10.568 3.368 -1.4612 -0.5066 0.9696 36740TIP3 H266795 6.338 10.666 3.343 -0.8421 -1.7667 -1.6079 36741TIP3 OH266796 1.894 3.589 2.939 0.3565 -0.2300 -0.1148 36741TIP3 H166797 1.898 3.600 2.844 1.2602 -0.8714 -0.1658 36741TIP3 H266798 1.836 3.659 2.970 -1.0467 -0.8432 -1.2723 36742TIP3 OH266799 3.780 9.904 0.072 0.4756 0.2709 -0.4360 36742TIP3 H166800 3.782 9.870 -0.017 -3.1504 -2.0845 0.1713 36742TIP3 H266801 3.732 9.987 0.066 2.2461 1.3292 -0.8542 36743TIP3 OH266802 0.182 2.218 9.916 -0.6610 -0.0087 -0.1968 36743TIP3 H166803 0.159 2.262 9.998 -1.3211 -0.7145 0.0156 36743TIP3 H266804 0.193 2.126 9.940 -1.8197 -0.3967 -1.0469 36744TIP3 OH266805 5.557 1.436 0.974 0.1049 0.3432 -0.5744 36744TIP3 H166806 5.505 1.493 0.919 -2.1447 0.9696 1.9931 36744TIP3 H266807 5.501 1.416 1.049 1.2018 -4.2412 -0.6404 36745TIP3 OH266808 0.706 3.165 11.899 0.0553 -0.3855 0.4029 36745TIP3 H166809 0.621 3.135 11.931 -0.1240 -0.1797 0.1271 36745TIP3 H266810 0.695 3.171 11.804 -0.6093 2.5920 0.5765 36746TIP3 OH266811 0.875 8.845 11.740 0.6741 -0.3814 -0.1005 36746TIP3 H166812 0.833 8.927 11.768 -0.7700 -1.2488 0.4010 36746TIP3 H266813 0.962 8.848 11.781 1.1624 1.4677 -1.1617 36747TIP3 OH266814 11.630 10.878 1.191 0.0827 -0.2667 -0.3105 36747TIP3 H166815 11.537 10.859 1.205 0.0514 -0.2108 -0.4371 36747TIP3 H266816 11.668 10.796 1.161 0.3188 -0.6118 0.8887 36748TIP3 OH266817 10.440 7.202 3.521 0.3297 -0.4229 -0.4506 36748TIP3 H166818 10.451 7.275 3.460 -0.3231 0.6073 0.6073 36748TIP3 H266819 10.345 7.186 3.522 0.2974 -0.2295 0.4882 36749TIP3 OH266820 1.359 8.329 0.529 0.5327 0.3132 0.1285 36749TIP3 H166821 1.296 8.346 0.459 0.0817 1.0233 0.6865 36749TIP3 H266822 1.309 8.280 0.594 1.4617 -2.0859 -0.8562 36750TIP3 OH266823 0.525 9.525 9.980 0.2178 -0.1461 0.1265 36750TIP3 H166824 0.433 9.532 9.953 0.7240 -0.3824 -1.7604 36750TIP3 H266825 0.530 9.442 10.028 0.1151 -2.0473 -2.9067 36751TIP3 OH266826 1.017 8.525 9.627 -0.9006 -0.1758 -0.1095 36751TIP3 H166827 0.988 8.608 9.666 -1.3726 -0.0035 -0.8040 36751TIP3 H266828 0.953 8.508 9.558 -1.6253 -1.8354 0.9207 36752TIP3 OH266829 6.330 0.269 2.186 0.0605 -0.0926 -0.2390 36752TIP3 H166830 6.364 0.231 2.267 0.8194 2.4176 0.7358 36752TIP3 H266831 6.408 0.301 2.140 -0.5465 4.1394 1.1730 36753TIP3 OH266832 4.764 2.688 1.952 -0.4130 -0.2072 0.1854 36753TIP3 H166833 4.788 2.684 2.045 1.6089 1.2858 -0.2069 36753TIP3 H266834 4.771 2.781 1.930 1.6673 -0.8083 -2.0521 36754TIP3 OH266835 5.729 5.348 11.654 0.5735 0.1660 -0.2589 36754TIP3 H166836 5.710 5.341 11.748 -2.3850 0.5028 -0.7682 36754TIP3 H266837 5.802 5.287 11.641 0.8179 -0.1843 2.1788 36755TIP3 OH266838 0.671 6.842 4.387 -0.1738 -0.9414 -0.1963 36755TIP3 H166839 0.709 6.831 4.474 -1.1292 -0.5151 0.3001 36755TIP3 H266840 0.714 6.920 4.351 -0.7687 -0.2902 0.4747 36756TIP3 OH266841 9.401 6.868 12.885 0.1204 -0.1833 0.1081 36756TIP3 H166842 9.433 6.860 12.974 1.6849 0.3998 -0.3685 36756TIP3 H266843 9.445 6.798 12.836 1.0484 0.8729 -0.6340 36757TIP3 OH266844 0.360 3.583 10.878 0.4014 0.2778 0.2877 36757TIP3 H166845 0.335 3.626 10.959 3.0677 0.0580 1.3014 36757TIP3 H266846 0.277 3.552 10.841 -0.8809 0.2544 2.9805 36758TIP3 OH266847 9.643 4.195 9.510 -0.0525 -0.1118 0.1316 36758TIP3 H166848 9.620 4.111 9.549 -1.1223 -0.8329 -1.9206 36758TIP3 H266849 9.738 4.197 9.510 -0.0208 -1.0354 0.7608 36759TIP3 OH266850 8.744 8.581 12.508 -0.0677 0.0813 -0.4397 36759TIP3 H166851 8.651 8.563 12.497 0.3505 -1.5730 -1.6212 36759TIP3 H266852 8.769 8.534 12.588 -0.1473 0.1568 -0.3709 36760TIP3 OH266853 1.920 4.180 8.646 0.4619 0.1673 -0.0489 36760TIP3 H166854 1.936 4.085 8.651 1.7504 0.3493 -0.2779 36760TIP3 H266855 1.854 4.190 8.577 -0.4926 -0.6279 0.7125 36761TIP3 OH266856 7.724 7.876 12.413 0.3131 0.1379 -0.0379 36761TIP3 H166857 7.668 7.929 12.356 1.3104 1.7228 0.3987 36761TIP3 H266858 7.724 7.922 12.497 1.0111 -0.6973 0.4406 36762TIP3 OH266859 1.058 10.982 2.073 0.5017 -0.0642 0.1708 36762TIP3 H166860 1.002 10.972 1.996 2.4202 -0.0074 -1.2999 36762TIP3 H266861 1.147 10.978 2.038 1.4596 -1.5463 2.5802 36763TIP3 OH266862 7.303 7.168 0.066 0.0135 0.2198 0.4747 36763TIP3 H166863 7.216 7.132 0.078 0.2801 -0.3958 0.5703 36763TIP3 H266864 7.288 7.255 0.028 -0.6317 0.0498 0.3336 36764TIP3 OH266865 4.393 1.093 11.470 0.6602 0.2325 -0.9449 36764TIP3 H166866 4.396 1.040 11.390 -0.2718 -1.3724 0.0419 36764TIP3 H266867 4.415 1.032 11.540 1.2462 1.5659 0.0667 36765TIP3 OH266868 2.130 1.850 8.851 -0.1502 -0.4537 0.3596 36765TIP3 H166869 2.195 1.819 8.788 0.9443 -1.4952 1.9351 36765TIP3 H266870 2.177 1.913 8.906 -1.0334 0.2944 0.2890 36766TIP3 OH266871 3.483 9.852 0.455 0.1769 -0.3494 0.3457 36766TIP3 H166872 3.555 9.797 0.484 -0.9779 -1.5224 1.0651 36766TIP3 H266873 3.493 9.856 0.360 0.9311 -0.8523 0.3969 36767TIP3 OH266874 3.452 3.602 0.920 -0.0544 -0.1526 -0.0949 36767TIP3 H166875 3.435 3.692 0.945 0.4668 0.0754 -0.5541 36767TIP3 H266876 3.380 3.552 0.959 0.4091 0.2602 1.3648 36768TIP3 OH266877 7.483 3.329 2.387 -0.4128 0.3823 0.2079 36768TIP3 H166878 7.532 3.274 2.326 -1.4261 0.3972 -0.6457 36768TIP3 H266879 7.392 3.320 2.360 -0.6253 2.4745 0.0537 36769TIP3 OH266880 10.875 11.361 2.597 -0.5331 0.3739 -0.1106 36769TIP3 H166881 10.924 11.324 2.671 -0.6118 0.0415 -0.2205 36769TIP3 H266882 10.889 11.298 2.526 -2.0380 -0.3205 0.1689 36770TIP3 OH266883 0.969 8.953 3.123 -0.0738 -0.3085 -0.1363 36770TIP3 H166884 0.900 8.976 3.061 -0.2821 0.8845 0.5032 36770TIP3 H266885 0.926 8.894 3.185 -1.2285 2.1468 1.5562 36771TIP3 OH266886 7.789 8.207 8.663 1.2715 -0.0801 0.1163 36771TIP3 H166887 7.768 8.154 8.740 0.4906 0.6120 0.3960 36771TIP3 H266888 7.707 8.248 8.640 2.0127 1.6556 0.4093 36772TIP3 OH266889 9.807 5.741 2.467 -0.3001 -0.0834 1.0266 36772TIP3 H166890 9.748 5.721 2.394 1.0822 -0.7415 0.0622 36772TIP3 H266891 9.872 5.671 2.467 2.8639 2.5803 -0.4980 36773TIP3 OH266892 9.401 3.006 11.135 0.1747 0.0552 0.7046 36773TIP3 H166893 9.345 3.017 11.059 1.8004 0.7642 -0.4518 36773TIP3 H266894 9.374 3.075 11.196 -0.9179 -0.3171 0.6503 36774TIP3 OH266895 0.048 10.226 0.463 -0.6128 0.1895 -0.1493 36774TIP3 H166896 0.134 10.199 0.496 0.0793 0.2573 -1.8007 36774TIP3 H266897 -0.014 10.170 0.510 0.2966 0.3292 1.2782 36775TIP3 OH266898 5.480 6.602 9.973 -0.5606 -0.0954 0.1777 36775TIP3 H166899 5.435 6.520 9.951 -2.2894 1.3556 -2.1574 36775TIP3 H266900 5.412 6.669 9.965 1.6606 2.0860 -2.1766 36776TIP3 OH266901 1.543 2.052 10.720 0.0377 -0.2377 0.5565 36776TIP3 H166902 1.574 2.064 10.809 0.0962 0.9694 0.3924 36776TIP3 H266903 1.462 2.103 10.715 0.9682 1.2281 -0.5571 36777TIP3 OH266904 1.410 3.458 0.086 0.7717 -0.0418 0.1930 36777TIP3 H166905 1.431 3.365 0.099 0.8094 -0.1451 -0.5716 36777TIP3 H266906 1.441 3.501 0.165 1.3573 -0.5888 0.2668 36778TIP3 OH266907 1.408 6.235 9.372 -0.1793 -0.1548 -0.1621 36778TIP3 H166908 1.351 6.204 9.442 -0.7334 -0.1760 -0.6150 36778TIP3 H266909 1.349 6.281 9.311 -0.0550 -1.8182 -1.6269 36779TIP3 OH266910 4.188 11.733 10.319 -0.2799 0.1208 -0.4582 36779TIP3 H166911 4.230 11.743 10.233 0.0453 -0.0168 -0.3172 36779TIP3 H266912 4.261 11.736 10.382 -0.6058 1.2600 -0.1092 36780TIP3 OH266913 11.726 6.892 0.412 0.0353 0.4460 -0.3386 36780TIP3 H166914 11.692 6.929 0.494 -0.2644 -1.1999 0.3233 36780TIP3 H266915 11.648 6.882 0.357 -0.0645 -0.2276 -0.0842 36781TIP3 OH266916 11.108 10.331 8.542 0.3707 0.3080 -0.0272 36781TIP3 H166917 11.111 10.424 8.518 -0.4257 0.1387 -0.8313 36781TIP3 H266918 11.181 10.292 8.496 -0.6688 0.1351 -1.6072 36782TIP3 OH266919 2.736 4.880 10.966 -0.0414 -0.1244 -0.0547 36782TIP3 H166920 2.771 4.923 10.888 0.9848 -1.7953 -0.5779 36782TIP3 H266921 2.775 4.928 11.040 -1.7464 2.0589 -0.4817 36783TIP3 OH266922 4.820 4.184 1.328 0.3187 0.0272 -0.0364 36783TIP3 H166923 4.862 4.162 1.245 0.5175 -0.7339 0.2562 36783TIP3 H266924 4.786 4.272 1.315 0.5552 0.0080 -0.8440 36784TIP3 OH266925 7.630 7.029 11.012 -0.0138 0.3978 0.5756 36784TIP3 H166926 7.636 6.941 10.977 -0.7551 0.7697 -0.5585 36784TIP3 H266927 7.708 7.074 10.979 -0.0723 0.3928 0.4253 36785TIP3 OH266928 9.457 4.179 2.145 0.6076 0.2905 1.3754 36785TIP3 H166929 9.467 4.221 2.060 -1.7964 -0.5303 0.6259 36785TIP3 H266930 9.514 4.230 2.203 1.0844 1.8550 -0.3533 36786TIP3 OH266931 4.629 7.428 3.375 0.7175 -0.3932 0.0968 36786TIP3 H166932 4.641 7.456 3.284 -0.9917 -0.0585 -0.0534 36786TIP3 H266933 4.650 7.506 3.427 -2.8213 0.9861 -0.2680 36787TIP3 OH266934 0.636 4.292 9.438 -0.2923 0.0978 0.4251 36787TIP3 H166935 0.644 4.208 9.484 3.3727 0.2440 0.3414 36787TIP3 H266936 0.635 4.269 9.345 -0.2580 0.0981 0.4244 36788TIP3 OH266937 11.083 6.435 9.560 0.4115 -0.0412 -0.4253 36788TIP3 H166938 11.030 6.509 9.532 -0.4938 -1.0865 -1.5974 36788TIP3 H266939 11.023 6.382 9.614 0.7986 -0.3321 -0.2779 36789TIP3 OH266940 5.449 10.219 9.159 0.4543 -0.0733 -0.4556 36789TIP3 H166941 5.378 10.208 9.096 1.4623 0.9816 -1.8478 36789TIP3 H266942 5.523 10.250 9.106 2.0318 -1.3374 0.8830 36790TIP3 OH266943 9.472 0.472 3.357 0.2031 0.6205 -0.5596 36790TIP3 H166944 9.558 0.513 3.365 0.5978 -0.1020 -1.0396 36790TIP3 H266945 9.490 0.380 3.343 -0.6426 0.5403 -1.2106 36791TIP3 OH266946 1.018 11.291 3.292 0.6226 0.6535 0.3015 36791TIP3 H166947 0.963 11.274 3.216 1.9428 -0.7280 -0.4230 36791TIP3 H266948 0.960 11.330 3.357 -1.3976 -1.4941 -0.1013 36792TIP3 OH266949 8.121 5.444 12.951 -0.0649 0.1891 -0.1217 36792TIP3 H166950 8.166 5.364 12.977 0.2460 0.3201 -0.2510 36792TIP3 H266951 8.174 5.515 12.988 0.1585 0.3653 -0.7728 36793TIP3 OH266952 1.474 3.318 11.391 0.0603 0.1538 -0.1319 36793TIP3 H166953 1.538 3.343 11.324 -0.6903 0.8712 -0.5946 36793TIP3 H266954 1.410 3.389 11.391 -0.4799 -0.3226 0.6618 36794TIP3 OH266955 4.552 9.925 1.659 -0.1716 0.1458 0.6806 36794TIP3 H166956 4.625 9.872 1.693 -0.5767 -0.7129 0.2479 36794TIP3 H266957 4.559 10.008 1.706 1.4520 0.3058 0.1894 36795TIP3 OH266958 10.872 5.801 8.716 0.2748 -0.3187 -0.4069 36795TIP3 H166959 10.819 5.745 8.772 0.6676 -1.5663 -1.2465 36795TIP3 H266960 10.932 5.846 8.776 -1.0557 0.4004 0.4453 36796TIP3 OH266961 9.022 3.211 1.702 -0.1538 0.8215 0.3057 36796TIP3 H166962 9.021 3.248 1.790 -0.9847 0.0915 0.6120 36796TIP3 H266963 9.114 3.216 1.675 0.2520 0.3142 1.5227 36797TIP3 OH266964 4.347 5.542 3.133 -0.2076 0.0733 -0.4472 36797TIP3 H166965 4.274 5.485 3.159 -0.4968 0.9730 0.7861 36797TIP3 H266966 4.411 5.532 3.204 -0.2077 1.1625 -0.2754 36798TIP3 OH266967 5.885 10.263 0.206 0.0391 -0.8108 0.3908 36798TIP3 H166968 5.932 10.299 0.281 -0.6641 -1.9669 1.4340 36798TIP3 H266969 5.910 10.319 0.132 1.3499 -0.1082 1.3243 36799TIP3 OH266970 7.495 1.763 4.453 -0.3340 0.0231 0.6390 36799TIP3 H166971 7.544 1.845 4.453 -1.8815 0.9948 0.2210 36799TIP3 H266972 7.465 1.754 4.543 -2.6481 1.5448 0.1143 36800TIP3 OH266973 10.524 10.601 3.268 -0.0704 0.2476 -0.0093 36800TIP3 H166974 10.609 10.558 3.258 -0.4880 -1.4454 2.7909 36800TIP3 H266975 10.544 10.685 3.310 0.2416 -0.0519 0.4439 36801TIP3 OH266976 4.410 0.117 0.967 -0.3615 -0.3745 -0.4783 36801TIP3 H166977 4.357 0.048 0.927 -0.0145 0.1611 -1.9029 36801TIP3 H266978 4.449 0.075 1.044 -3.5121 -0.5422 1.2095 36802TIP3 OH266979 3.961 6.143 9.166 0.1032 0.4877 -0.0979 36802TIP3 H166980 3.919 6.194 9.236 -1.3628 -0.8596 0.0689 36802TIP3 H266981 3.933 6.053 9.182 -0.1220 0.1065 -2.3122 36803TIP3 OH266982 7.753 5.275 9.597 0.6189 -0.0627 0.3550 36803TIP3 H166983 7.661 5.251 9.588 0.3360 1.0707 0.0235 36803TIP3 H266984 7.792 5.204 9.648 -0.3251 -0.8048 0.0598 36804TIP3 OH266985 8.485 11.082 4.049 -0.3680 0.0508 0.3155 36804TIP3 H166986 8.542 11.131 4.109 1.5574 0.3457 -1.6345 36804TIP3 H266987 8.524 10.994 4.046 -0.2312 0.1353 -0.7351 36805TIP3 OH266988 3.652 8.766 4.214 0.4248 -0.0954 0.3466 36805TIP3 H166989 3.619 8.782 4.125 0.1144 -0.4377 0.3986 36805TIP3 H266990 3.591 8.814 4.271 0.9274 0.5573 0.3454 36806TIP3 OH266991 0.830 2.479 11.507 0.0276 0.5377 0.0024 36806TIP3 H166992 0.833 2.559 11.455 -0.4627 -0.4559 -1.6293 36806TIP3 H266993 0.738 2.454 11.506 0.0436 0.3931 1.2265 36807TIP3 OH266994 3.009 1.915 0.805 1.1090 0.0136 -0.2249 36807TIP3 H166995 2.962 1.856 0.746 2.6232 -0.4918 -0.9807 36807TIP3 H266996 2.958 1.996 0.804 -0.0850 -0.7251 -0.4877 36808TIP3 OH266997 7.051 1.255 8.742 0.2395 0.1841 -0.1907 36808TIP3 H166998 7.113 1.262 8.815 0.1141 1.8848 -0.2177 36808TIP3 H266999 7.100 1.288 8.666 0.5657 -2.0926 -1.0617 36809TIP3 OH267000 11.590 2.582 12.122 -0.2294 -0.5184 -0.2349 36809TIP3 H167001 11.520 2.528 12.085 -0.7649 -0.3948 0.5641 36809TIP3 H267002 11.619 2.534 12.200 0.1967 -0.3018 -0.2564 36810TIP3 OH267003 10.292 11.781 4.820 -0.6337 1.0445 -0.2553 36810TIP3 H167004 10.361 11.724 4.853 -1.5364 -0.5170 -0.9665 36810TIP3 H267005 10.248 11.813 4.899 -0.0286 0.8806 0.1559 36811TIP3 OH267006 7.099 10.483 12.763 -0.4330 -0.1933 0.0550 36811TIP3 H167007 7.115 10.566 12.720 1.2152 -1.7812 -2.6517 36811TIP3 H267008 7.176 10.469 12.819 -0.2135 -0.3727 -0.2927 36812TIP3 OH267009 11.011 9.626 9.441 -0.5448 -0.5264 -0.1554 36812TIP3 H167010 11.055 9.570 9.377 0.2305 0.1218 -0.1954 36812TIP3 H267011 10.926 9.583 9.455 -0.7313 -0.6830 -1.6037 36813TIP3 OH267012 2.285 8.981 2.296 -0.6317 0.0828 0.3033 36813TIP3 H167013 2.203 8.968 2.247 -0.9601 -0.8493 1.0593 36813TIP3 H267014 2.327 8.895 2.295 -1.6805 -0.5968 3.4078 36814TIP3 OH267015 8.356 11.112 3.557 -0.3556 -0.6329 0.1765 36814TIP3 H167016 8.364 11.207 3.558 2.4528 -0.7086 -1.8359 36814TIP3 H267017 8.295 11.092 3.628 -2.1539 2.6981 -0.2228 36815TIP3 OH267018 3.785 8.846 4.836 0.2822 0.1112 0.1500 36815TIP3 H167019 3.831 8.773 4.794 -1.2238 -0.4128 -0.6877 36815TIP3 H267020 3.848 8.918 4.834 0.8267 -0.3512 -1.6403 36816TIP3 OH267021 2.749 9.731 1.620 0.3361 0.2570 -0.1201 36816TIP3 H167022 2.839 9.764 1.617 1.2351 -2.0357 -0.6733 36816TIP3 H267023 2.749 9.657 1.559 -0.4620 -3.1022 3.5527 36817TIP3 OH267024 0.495 6.301 2.957 0.5654 0.0051 0.4064 36817TIP3 H167025 0.531 6.388 2.943 -0.7526 0.4941 -0.0858 36817TIP3 H267026 0.401 6.310 2.938 0.7510 -2.0351 -2.1035 36818TIP3 OH267027 5.960 5.673 11.606 0.2362 0.8158 -0.4873 36818TIP3 H167028 5.886 5.638 11.555 0.1024 -0.1731 0.3508 36818TIP3 H267029 5.996 5.597 11.651 1.5158 1.3648 -0.5516 36819TIP3 OH267030 1.242 7.703 3.788 0.2875 0.3283 0.9148 36819TIP3 H167031 1.147 7.690 3.785 0.2876 0.4640 0.0251 36819TIP3 H267032 1.253 7.793 3.819 0.0927 0.6554 0.0582 36820TIP3 OH267033 8.464 10.555 10.148 0.4274 -0.1162 0.1949 36820TIP3 H167034 8.500 10.478 10.191 5.4319 1.6125 -0.2828 36820TIP3 H267035 8.440 10.525 10.060 0.2429 -1.4959 0.6922 36821TIP3 OH267036 11.211 10.266 10.126 0.2791 0.7511 -0.1753 36821TIP3 H167037 11.229 10.307 10.211 -0.4329 0.8581 -0.0715 36821TIP3 H267038 11.186 10.176 10.148 -1.4690 1.2065 -0.1166 36822TIP3 OH267039 7.237 7.147 3.386 0.0108 0.2006 0.3394 36822TIP3 H167040 7.325 7.163 3.420 -1.5228 0.9376 4.5085 36822TIP3 H267041 7.217 7.224 3.334 0.9378 1.2470 1.4728 36823TIP3 OH267042 10.561 2.699 10.964 -0.2141 -0.2911 0.1964 36823TIP3 H167043 10.487 2.714 10.906 -0.7041 -0.0219 0.8696 36823TIP3 H267044 10.528 2.640 11.031 0.0791 0.0907 0.6896 36824TIP3 OH267045 4.965 6.765 1.440 0.3213 0.2174 -0.3499 36824TIP3 H167046 4.929 6.741 1.525 0.0064 -0.2619 -0.6094 36824TIP3 H267047 4.970 6.682 1.392 -0.7326 0.6446 -1.2507 36825TIP3 OH267048 4.924 10.815 12.771 -0.6920 -0.4018 0.2369 36825TIP3 H167049 4.951 10.903 12.794 -0.4821 0.0162 -1.4882 36825TIP3 H267050 4.898 10.820 12.679 1.5434 -2.5836 -0.6349 36826TIP3 OH267051 11.668 8.410 3.228 0.8126 0.7548 0.7465 36826TIP3 H167052 11.594 8.351 3.242 2.2756 -1.5629 -0.6889 36826TIP3 H267053 11.674 8.421 3.133 1.8459 1.5297 0.8737 36827TIP3 OH267054 10.204 0.017 2.422 0.5711 0.2692 -0.1449 36827TIP3 H167055 10.186 0.110 2.438 -0.1923 0.3013 -1.0722 36827TIP3 H267056 10.232 0.014 2.331 2.8515 -0.1443 0.5150 36828TIP3 OH267057 6.813 4.223 1.592 0.4717 0.4819 0.3938 36828TIP3 H167058 6.900 4.216 1.553 0.3875 0.0003 0.2874 36828TIP3 H267059 6.767 4.144 1.563 0.4589 0.0252 1.5762 36829TIP3 OH267060 5.049 5.060 2.507 -0.2567 0.5076 -0.1067 36829TIP3 H167061 4.961 5.064 2.544 0.1118 0.4107 0.8216 36829TIP3 H267062 5.105 5.038 2.581 0.5847 0.8214 -0.6283 36830TIP3 OH267063 5.157 7.910 10.386 -0.0104 -0.3032 0.0228 36830TIP3 H167064 5.083 7.869 10.432 1.3845 -2.7607 0.2654 36830TIP3 H267065 5.215 7.939 10.456 -0.9352 2.1645 -0.1540 36831TIP3 OH267066 7.183 5.946 11.854 0.0531 0.5072 -0.1890 36831TIP3 H167067 7.168 6.038 11.835 -2.8613 0.2601 0.4444 36831TIP3 H267068 7.206 5.944 11.947 -0.8655 0.5521 0.0491 36832TIP3 OH267069 11.258 6.859 3.271 -0.0836 -0.0978 -0.4608 36832TIP3 H167070 11.339 6.829 3.313 0.4622 1.0544 -0.6658 36832TIP3 H267071 11.266 6.827 3.181 0.3597 0.3884 -0.5998 36833TIP3 OH267072 0.305 1.869 1.482 0.2354 0.0978 -0.0786 36833TIP3 H167073 0.380 1.831 1.526 0.9908 0.9216 -0.6309 36833TIP3 H267074 0.248 1.795 1.462 0.2145 -0.3770 1.5928 36834TIP3 OH267075 0.823 11.310 3.117 0.5187 0.9779 0.2947 36834TIP3 H167076 0.878 11.293 3.041 -0.1051 0.1776 0.0152 36834TIP3 H267077 0.734 11.311 3.083 0.1906 0.0990 1.0845 36835TIP3 OH267078 11.234 0.427 2.858 -0.7775 -0.6070 -0.1960 36835TIP3 H167079 11.192 0.448 2.941 -0.6491 -0.2749 -0.2110 36835TIP3 H267080 11.326 0.414 2.880 -0.0803 2.5850 -0.6857 36836TIP3 OH267081 6.954 10.053 9.411 0.2331 -0.5450 -0.2016 36836TIP3 H167082 6.971 9.968 9.453 -0.6668 -0.5270 0.2284 36836TIP3 H267083 6.984 10.117 9.475 2.4427 -0.5171 -1.1970 36837TIP3 OH267084 4.474 10.304 10.686 0.0208 -0.4787 0.4709 36837TIP3 H167085 4.557 10.345 10.663 0.4514 -0.5307 1.8924 36837TIP3 H267086 4.409 10.350 10.632 0.4915 2.0343 1.8868 36838TIP3 OH267087 6.892 5.898 0.010 0.8297 -0.8538 0.2413 36838TIP3 H167088 6.830 5.955 0.057 2.7171 0.8329 0.8409 36838TIP3 H267089 6.839 5.857 -0.058 -0.8271 1.1030 0.2314 36839TIP3 OH267090 4.083 2.103 12.303 -0.0228 -0.8991 0.8990 36839TIP3 H167091 4.032 2.109 12.383 0.1388 -0.2613 0.9611 36839TIP3 H267092 4.050 2.024 12.259 -3.4386 1.2398 -0.7389 36840TIP3 OH267093 9.196 1.877 2.500 -0.5499 -0.3489 0.0394 36840TIP3 H167094 9.268 1.849 2.556 -0.4139 1.5246 0.8919 36840TIP3 H267095 9.204 1.973 2.497 -1.2302 -0.3045 -2.2858 36841TIP3 OH267096 9.245 6.346 0.313 0.0848 0.2765 0.5058 36841TIP3 H167097 9.308 6.359 0.241 -0.1227 1.7886 0.5654 36841TIP3 H267098 9.167 6.311 0.270 0.1193 0.7403 0.0475 36842TIP3 OH267099 3.341 7.045 10.633 -0.2798 0.3763 0.3775 36842TIP3 H167100 3.259 7.071 10.590 -1.0532 -0.6304 1.1712 36842TIP3 H267101 3.402 7.030 10.562 -0.7672 1.1981 -0.2352 36843TIP3 OH267102 7.269 6.924 3.011 0.0756 -0.0136 -0.2201 36843TIP3 H167103 7.261 6.901 2.918 0.6187 -0.3611 -0.1885 36843TIP3 H267104 7.242 6.844 3.057 1.1711 -0.3346 -0.1018 36844TIP3 OH267105 5.609 0.891 10.379 0.3581 -0.4089 -0.0709 36844TIP3 H167106 5.561 0.901 10.462 -0.1402 0.3243 -0.4417 36844TIP3 H267107 5.617 0.796 10.368 -0.0194 -0.5239 0.5614 36845TIP3 OH267108 1.228 10.983 12.076 0.0201 0.8970 0.0576 36845TIP3 H167109 1.223 10.901 12.026 -0.4312 0.5419 0.6684 36845TIP3 H267110 1.167 10.970 12.148 0.1070 1.6983 0.2773 36846TIP3 OH267111 3.135 9.228 3.791 0.2143 0.0378 -0.7041 36846TIP3 H167112 3.197 9.279 3.739 -0.9993 -0.0003 -2.2630 36846TIP3 H267113 3.082 9.181 3.726 -1.5487 0.1852 0.5564 36847TIP3 OH267114 11.450 7.160 10.927 -0.2136 0.0602 -0.3626 36847TIP3 H167115 11.529 7.194 10.969 -1.3005 0.9562 1.0539 36847TIP3 H267116 11.456 7.065 10.937 0.4690 0.1482 0.1393 36848TIP3 OH267117 5.597 1.839 8.839 -0.6324 0.1175 0.2295 36848TIP3 H167118 5.615 1.901 8.768 1.4075 0.0212 0.5917 36848TIP3 H267119 5.508 1.860 8.867 -1.2013 0.6933 -1.8009 36849TIP3 OH267120 9.934 8.889 2.315 -0.4615 -0.3196 0.7594 36849TIP3 H167121 9.856 8.911 2.264 -0.2599 -0.7519 0.2523 36849TIP3 H267122 9.918 8.799 2.344 -1.0534 0.2557 2.3814 36850TIP3 OH267123 10.849 9.697 1.131 0.3335 -0.5240 -0.0052 36850TIP3 H167124 10.906 9.683 1.056 -0.2439 0.8190 -0.7255 36850TIP3 H267125 10.893 9.652 1.203 2.1859 0.2501 -0.5863 36851TIP3 OH267126 8.983 9.725 1.976 -0.1304 0.4629 0.0517 36851TIP3 H167127 8.922 9.796 1.997 0.9751 1.1326 1.1311 36851TIP3 H267128 8.988 9.674 2.057 1.0688 0.6708 0.1176 36852TIP3 OH267129 0.300 7.347 12.275 0.5094 0.0046 -0.6915 36852TIP3 H167130 0.254 7.264 12.264 1.1040 -0.5421 0.6531 36852TIP3 H267131 0.380 7.337 12.222 0.6479 -0.3457 -0.4219 36853TIP3 OH267132 9.780 7.258 0.575 -0.5145 0.0768 -1.0069 36853TIP3 H167133 9.823 7.236 0.493 -1.1592 -1.4104 -0.9668 36853TIP3 H267134 9.690 7.227 0.566 -0.5556 -0.2802 0.3061 36854TIP3 OH267135 6.552 10.590 3.946 0.0020 -0.0835 -0.1564 36854TIP3 H167136 6.635 10.576 3.901 -0.9177 -0.5775 -1.7613 36854TIP3 H267137 6.576 10.593 4.039 1.7328 -0.8012 -0.5324 36855TIP3 OH267138 6.007 9.356 11.290 0.0312 -0.2653 0.7077 36855TIP3 H167139 5.989 9.363 11.196 2.6348 1.2294 0.2188 36855TIP3 H267140 6.081 9.295 11.295 0.3997 0.2451 1.7080 36856TIP3 OH267141 2.517 0.236 11.234 -0.0654 0.5554 -0.3040 36856TIP3 H167142 2.472 0.211 11.153 0.0520 -2.4140 0.4176 36856TIP3 H267143 2.466 0.193 11.303 1.3960 0.7460 0.9313 36857TIP3 OH267144 0.536 3.330 2.549 -0.5054 0.4166 0.3963 36857TIP3 H167145 0.456 3.315 2.600 -0.7124 -0.2122 -0.1063 36857TIP3 H267146 0.551 3.424 2.557 0.1698 0.1728 2.6533 36858TIP3 OH267147 1.289 4.732 0.721 0.1166 -0.1866 0.2829 36858TIP3 H167148 1.337 4.805 0.681 1.3314 -0.5275 1.0605 36858TIP3 H267149 1.221 4.775 0.774 -1.3573 0.2715 -1.8646 36859TIP3 OH267150 0.100 5.394 2.502 -0.4103 0.4018 -0.2462 36859TIP3 H167151 0.093 5.481 2.463 1.0091 0.2342 -0.9419 36859TIP3 H267152 0.140 5.340 2.433 -1.3236 -0.8186 0.1463 36860TIP3 OH267153 5.221 7.849 2.071 0.4053 0.4554 -0.3933 36860TIP3 H167154 5.197 7.806 1.989 -1.3588 0.4897 0.0591 36860TIP3 H267155 5.296 7.799 2.104 -2.7355 -3.8151 1.1825 36861TIP3 OH267156 5.747 7.565 11.789 -0.6264 0.2663 -0.1378 36861TIP3 H167157 5.712 7.590 11.874 0.1560 0.5700 0.0982 36861TIP3 H267158 5.777 7.647 11.750 -0.1398 0.0064 -0.3148 36862TIP3 OH267159 3.524 0.571 2.887 -0.4250 0.5237 0.1522 36862TIP3 H167160 3.571 0.582 2.970 -0.8903 2.3826 0.2021 36862TIP3 H267161 3.581 0.610 2.821 -1.0245 1.0539 -0.0624 36863TIP3 OH267162 2.741 3.067 1.576 0.0200 0.2177 0.1465 36863TIP3 H167163 2.723 3.152 1.534 1.2285 -0.0788 -1.0554 36863TIP3 H267164 2.756 3.088 1.668 0.6005 1.3610 -0.1916 36864TIP3 OH267165 7.265 5.078 11.110 -0.3165 -0.0105 0.2229 36864TIP3 H167166 7.341 5.039 11.154 -0.3698 -0.6799 -0.2541 36864TIP3 H267167 7.243 5.015 11.041 -1.6993 -0.1577 0.7541 36865TIP3 OH267168 9.768 8.355 2.211 0.2396 0.2029 -0.0187 36865TIP3 H167169 9.706 8.292 2.249 -0.4928 -1.5811 -3.7596 36865TIP3 H267170 9.841 8.301 2.180 0.7448 1.5098 -1.1807 36866TIP3 OH267171 9.597 1.691 1.798 0.0152 0.0390 -0.0305 36866TIP3 H167172 9.631 1.780 1.811 -0.2588 0.1340 0.0562 36866TIP3 H267173 9.674 1.635 1.805 0.5490 0.4100 -2.1374 36867TIP3 OH267174 6.533 10.970 10.535 -0.2934 0.0386 0.1874 36867TIP3 H167175 6.577 11.045 10.572 -0.1191 -0.6463 1.4083 36867TIP3 H267176 6.523 10.991 10.442 -0.9424 1.8768 0.6485 36868TIP3 OH267177 9.680 7.761 13.016 0.5709 0.8812 0.0229 36868TIP3 H167178 9.736 7.698 13.061 -0.9012 0.1224 0.8667 36868TIP3 H267179 9.608 7.777 13.076 -0.6127 1.1116 -1.3832 36869TIP3 OH267180 5.970 6.211 2.915 -0.8466 -0.1374 -0.6851 36869TIP3 H167181 5.940 6.263 2.989 1.1813 0.2278 -0.0641 36869TIP3 H267182 5.996 6.127 2.953 0.0100 -0.0249 -0.9997 36870TIP3 OH267183 11.713 0.424 12.644 0.3460 0.5149 -0.1370 36870TIP3 H167184 11.691 0.443 12.735 -0.8334 -1.8642 0.1602 36870TIP3 H267185 11.809 0.426 12.643 0.4742 -1.1850 1.6598 36871TIP3 OH267186 3.056 11.065 10.455 0.0468 0.0018 0.3096 36871TIP3 H167187 3.031 10.994 10.514 0.1373 -1.0221 -0.8475 36871TIP3 H267188 2.974 11.099 10.421 -0.0273 0.8535 1.2809 36872TIP3 OH267189 4.407 8.936 12.209 0.7654 0.1306 -0.4317 36872TIP3 H167190 4.377 8.982 12.131 1.3150 -0.8123 -1.2217 36872TIP3 H267191 4.336 8.875 12.230 -0.1949 1.6284 0.9228 36873TIP3 OH267192 10.760 1.294 12.917 -0.0174 -0.3600 -0.2726 36873TIP3 H167193 10.797 1.268 12.833 0.0310 -0.9942 -0.0628 36873TIP3 H267194 10.667 1.307 12.899 0.2775 1.2720 -0.8075 36874TIP3 OH267195 8.618 8.622 4.444 -0.0459 -0.7861 0.2225 36874TIP3 H167196 8.544 8.582 4.400 1.1848 -3.4586 0.3794 36874TIP3 H267197 8.600 8.611 4.538 0.4371 -1.3017 0.2629 36875TIP3 OH267198 6.583 9.780 11.736 0.0316 -0.1661 0.0740 36875TIP3 H167199 6.592 9.743 11.824 0.4771 -3.1119 -1.0988 36875TIP3 H267200 6.663 9.831 11.724 1.2880 -1.9201 0.4790 36876TIP3 OH267201 1.727 6.842 11.825 -0.2779 -0.6039 0.1672 36876TIP3 H167202 1.760 6.765 11.780 2.1277 1.0397 -1.1035 36876TIP3 H267203 1.765 6.836 11.913 1.5904 0.0146 -0.5303 36877TIP3 OH267204 4.103 0.664 9.754 -0.2800 -0.2593 0.7758 36877TIP3 H167205 4.106 0.724 9.829 -3.2820 -0.4623 1.1851 36877TIP3 H267206 4.087 0.578 9.793 0.4604 -0.7614 -0.0021 36878TIP3 OH267207 2.480 7.966 12.438 -0.9020 0.3040 -0.4314 36878TIP3 H167208 2.446 7.876 12.438 -2.1781 0.7676 -0.1903 36878TIP3 H267209 2.403 8.021 12.446 -0.0248 1.3909 1.1577 36879TIP3 OH267210 1.297 10.202 3.808 0.2628 0.3012 -0.8024 36879TIP3 H167211 1.254 10.189 3.893 0.9557 -1.1755 -0.6548 36879TIP3 H267212 1.326 10.293 3.811 -0.8020 0.6463 0.0313 36880TIP3 OH267213 5.294 5.759 12.755 0.4116 0.1899 0.4879 36880TIP3 H167214 5.246 5.837 12.728 -0.0822 0.1644 1.2422 36880TIP3 H267215 5.261 5.689 12.698 -0.9037 0.0502 1.3558 36881TIP3 OH267216 6.782 2.106 2.497 -0.5818 0.3390 -0.4274 36881TIP3 H167217 6.718 2.047 2.455 -0.9674 0.8293 -0.5350 36881TIP3 H267218 6.767 2.191 2.456 -0.9896 0.8412 0.7210 36882TIP3 OH267219 4.974 6.836 12.129 -0.6171 -0.0245 -0.3852 36882TIP3 H167220 4.950 6.750 12.165 -1.3078 0.7656 1.1212 36882TIP3 H267221 4.892 6.872 12.096 -0.6419 0.7108 0.4475 36883TIP3 OH267222 2.311 7.278 9.126 0.1669 -0.4365 -0.0951 36883TIP3 H167223 2.312 7.282 9.030 0.0835 -0.7259 -0.1099 36883TIP3 H267224 2.404 7.281 9.150 0.1696 0.0711 -0.1632 36884TIP3 OH267225 0.886 4.913 2.507 0.2679 0.4307 0.6337 36884TIP3 H167226 0.896 4.964 2.427 -0.7476 0.9249 0.8001 36884TIP3 H267227 0.859 4.977 2.573 -1.4692 -0.3497 0.7465 36885TIP3 OH267228 3.096 9.674 0.897 0.4609 -0.3562 0.0969 36885TIP3 H167229 3.107 9.618 0.974 0.8541 -1.3454 -0.6612 36885TIP3 H267230 3.181 9.717 0.887 1.0905 -1.7803 -0.9588 36886TIP3 OH267231 1.891 0.606 12.038 -0.2368 -0.2992 -0.3624 36886TIP3 H167232 1.873 0.638 12.126 1.9434 -0.0846 0.0594 36886TIP3 H267233 1.866 0.679 11.981 -2.9181 -0.9072 -0.1221 36887TIP3 OH267234 10.437 3.822 8.979 0.4646 -0.3467 0.6478 36887TIP3 H167235 10.425 3.729 8.996 0.4231 -0.1046 2.0785 36887TIP3 H267236 10.352 3.862 9.000 0.3841 -0.0213 -0.2629 36888TIP3 OH267237 1.401 4.167 9.501 0.6150 -0.0680 0.2142 36888TIP3 H167238 1.465 4.229 9.467 0.1275 0.6681 0.6356 36888TIP3 H267239 1.451 4.085 9.511 1.4121 0.4149 0.2733 36889TIP3 OH267240 4.939 0.559 5.454 0.4372 0.0043 -0.2323 36889TIP3 H167241 4.884 0.636 5.441 1.3351 1.4637 3.2964 36889TIP3 H267242 5.025 0.586 5.422 0.6234 0.3043 0.4993 36890TIP3 OH267243 4.709 7.646 4.835 0.2030 0.4641 -0.2679 36890TIP3 H167244 4.762 7.653 4.755 0.5763 0.5615 -0.0122 36890TIP3 H267245 4.619 7.640 4.803 0.4002 -0.2142 -0.7257 36891TIP3 OH267246 2.737 7.081 9.142 0.1750 -0.3019 0.3994 36891TIP3 H167247 2.671 7.063 9.075 -1.1377 -1.4054 1.9367 36891TIP3 H267248 2.820 7.085 9.093 -0.8214 -0.3940 -1.3651 36892TIP3 OH267249 8.807 7.069 2.647 0.2395 -0.3267 0.5211 36892TIP3 H167250 8.736 7.080 2.583 0.3052 -0.3909 0.4367 36892TIP3 H267251 8.878 7.030 2.597 -0.3516 -2.1574 1.0188 36893TIP3 OH267252 9.069 7.853 3.757 -0.0828 -0.4246 0.6857 36893TIP3 H167253 9.116 7.796 3.696 0.8826 1.2116 -0.1720 36893TIP3 H267254 9.130 7.865 3.830 0.0163 0.0297 0.5368 36894TIP3 OH267255 5.053 3.088 13.116 0.2896 -0.2470 0.3194 36894TIP3 H167256 5.027 3.017 13.175 -0.1711 1.1569 1.8728 36894TIP3 H267257 5.053 3.166 13.171 -3.4335 1.7927 -2.1730 36895TIP3 OH267258 10.402 8.937 0.965 0.2001 -0.4047 -0.4525 36895TIP3 H167259 10.464 8.988 1.017 -0.4836 1.0008 -0.9701 36895TIP3 H267260 10.453 8.862 0.933 2.0226 1.3510 -1.9046 36896TIP3 OH267261 2.792 8.385 10.484 -0.6036 -0.2180 0.0016 36896TIP3 H167262 2.816 8.296 10.511 0.7722 0.2103 0.2406 36896TIP3 H267263 2.770 8.376 10.391 -0.8511 -0.8751 0.1165 36897TIP3 OH267264 5.965 5.453 0.987 0.2522 0.4502 0.3162 36897TIP3 H167265 5.989 5.374 0.939 2.0808 0.8720 0.4504 36897TIP3 H267266 5.913 5.422 1.060 -0.6997 -0.4202 -0.7055 36898TIP3 OH267267 10.985 6.606 0.133 0.3651 -0.0385 0.2228 36898TIP3 H167268 11.026 6.520 0.135 -1.7516 -1.1384 -0.5582 36898TIP3 H267269 10.899 6.593 0.173 -0.1560 1.6413 -0.2492 36899TIP3 OH267270 8.990 8.088 1.413 -0.5642 -0.3408 0.6239 36899TIP3 H167271 9.034 8.162 1.454 0.3315 0.5945 -1.8568 36899TIP3 H267272 8.901 8.089 1.449 -0.2608 1.3128 1.4008 36900TIP3 OH267273 7.793 4.488 2.825 -0.5553 0.0067 -0.1519 36900TIP3 H167274 7.767 4.469 2.735 -0.0741 2.4119 -0.8548 36900TIP3 H267275 7.758 4.414 2.875 -1.8522 -0.8171 -2.1252 36901TIP3 OH267276 3.912 3.481 0.615 -0.1818 -0.3686 0.4456 36901TIP3 H167277 3.984 3.427 0.583 -0.6420 -0.7176 -0.0294 36901TIP3 H267278 3.902 3.549 0.549 0.6360 0.5295 1.2264 36902TIP3 OH267279 9.464 6.781 9.452 -0.6899 0.2402 0.0852 36902TIP3 H167280 9.419 6.819 9.527 0.5977 0.5530 0.7386 36902TIP3 H267281 9.506 6.702 9.487 -1.8743 -0.8314 -0.8405 36903TIP3 OH267282 10.242 3.051 9.561 -0.0174 0.1247 -0.1511 36903TIP3 H167283 10.198 3.030 9.644 0.8235 0.7526 0.4743 36903TIP3 H267284 10.300 2.976 9.545 1.1177 0.7662 0.7668 36904TIP3 OH267285 5.542 0.547 4.277 -0.0279 0.1115 0.1119 36904TIP3 H167286 5.497 0.597 4.345 0.7554 1.0420 -0.0321 36904TIP3 H267287 5.476 0.485 4.245 -0.4883 -0.1667 1.5229 36905TIP3 OH267288 11.288 7.185 1.126 -0.3758 -0.5809 0.2253 36905TIP3 H167289 11.323 7.259 1.176 0.5618 -0.8470 -0.0210 36905TIP3 H267290 11.209 7.159 1.175 -0.0221 -0.2169 1.0170 36906TIP3 OH267291 0.165 7.430 11.442 0.6738 -0.6539 -0.1436 36906TIP3 H167292 0.145 7.523 11.436 -0.2559 -0.7678 0.9032 36906TIP3 H267293 0.210 7.409 11.359 1.1911 0.7748 -0.2476 36907TIP3 OH267294 8.081 1.489 10.942 -0.1452 0.5833 -0.5391 36907TIP3 H167295 8.055 1.557 11.004 0.6457 2.4116 -2.1299 36907TIP3 H267296 8.158 1.448 10.982 -1.5968 -0.6205 1.2173 36908TIP3 OH267297 9.107 9.449 1.288 -0.4965 -0.2286 0.1333 36908TIP3 H167298 9.116 9.358 1.319 -0.2033 -0.4851 -0.6882 36908TIP3 H267299 9.195 9.473 1.260 -0.6490 0.1884 0.0099 36909TIP3 OH267300 3.644 0.315 8.819 -0.1878 -0.0757 -0.1864 36909TIP3 H167301 3.601 0.272 8.745 -0.8640 -1.1552 0.7979 36909TIP3 H267302 3.729 0.272 8.825 0.3687 0.8828 -1.0958 36910TIP3 OH267303 0.171 5.996 3.669 -0.3500 -0.0644 -0.5402 36910TIP3 H167304 0.084 5.984 3.709 -1.2086 -0.0564 -2.3395 36910TIP3 H267305 0.169 5.942 3.590 0.8471 0.9148 -1.2693 36911TIP3 OH267306 8.816 6.742 3.274 -0.0411 0.0419 0.2137 36911TIP3 H167307 8.778 6.824 3.241 0.8146 1.1607 1.8880 36911TIP3 H267308 8.910 6.759 3.277 0.3496 -1.6334 -1.0131 36912TIP3 OH267309 9.871 1.826 2.579 0.2966 0.4227 -0.4177 36912TIP3 H167310 9.826 1.903 2.614 -1.2396 -0.1700 -0.9746 36912TIP3 H267311 9.804 1.781 2.527 1.6938 -0.2639 -1.7054 36913TIP3 OH267312 11.205 1.760 10.296 -0.3665 -0.0514 0.0154 36913TIP3 H167313 11.282 1.789 10.345 -0.7438 0.7120 0.1815 36913TIP3 H267314 11.147 1.723 10.363 -0.5134 0.1870 0.0213 36914TIP3 OH267315 1.654 0.559 1.342 -0.3139 -0.0981 -0.1867 36914TIP3 H167316 1.614 0.474 1.323 -0.6134 0.0505 -0.2246 36914TIP3 H267317 1.653 0.564 1.438 2.6822 -1.5678 0.0424 36915TIP3 OH267318 8.897 6.257 12.189 0.0125 -0.0187 -0.0873 36915TIP3 H167319 8.804 6.276 12.182 0.1526 1.6147 1.7281 36915TIP3 H267320 8.939 6.343 12.192 1.7744 -0.7028 -2.4062 36916TIP3 OH267321 3.070 8.212 8.785 0.6860 -0.0653 0.0020 36916TIP3 H167322 2.976 8.195 8.779 0.3288 1.5205 0.4995 36916TIP3 H267323 3.091 8.261 8.705 0.7846 0.7476 0.5046 36917TIP3 OH267324 1.915 1.297 3.851 -0.0157 0.4965 0.2026 36917TIP3 H167325 1.926 1.255 3.936 0.2816 -0.5630 -0.3346 36917TIP3 H267326 1.987 1.359 3.845 0.5773 -0.1634 0.3159 36918TIP3 OH267327 11.097 1.144 8.562 -0.0538 -0.5286 -1.1141 36918TIP3 H167328 11.181 1.178 8.595 -0.4074 -0.7952 0.1204 36918TIP3 H267329 11.035 1.161 8.634 -0.6041 -2.2410 -1.1536 36919TIP3 OH267330 6.444 0.314 9.133 -0.9798 -0.0932 -0.0002 36919TIP3 H167331 6.434 0.397 9.180 -1.8611 -0.7036 0.9075 36919TIP3 H267332 6.507 0.264 9.185 0.0034 0.2013 -0.8612 36920TIP3 OH267333 6.655 11.426 9.505 0.2971 -0.4825 0.3076 36920TIP3 H167334 6.705 11.500 9.540 -0.4879 1.1285 -1.7378 36920TIP3 H267335 6.694 11.408 9.420 0.0621 -2.0296 0.5038 36921TIP3 OH267336 11.314 9.525 1.734 0.1724 0.4234 0.2176 36921TIP3 H167337 11.368 9.460 1.690 -0.5834 0.9094 -1.5027 36921TIP3 H267338 11.376 9.592 1.762 0.4811 1.3975 -2.4769 36922TIP3 OH267339 8.763 3.006 1.977 -0.3465 -0.4305 -0.5390 36922TIP3 H167340 8.783 2.975 2.065 -0.9982 0.1689 -0.1614 36922TIP3 H267341 8.847 3.036 1.942 0.2477 -2.2874 -0.8164 36923TIP3 OH267342 3.125 0.424 2.034 -0.0209 0.0723 -0.1318 36923TIP3 H167343 3.097 0.364 2.103 -0.5313 0.7417 0.2542 36923TIP3 H267344 3.173 0.369 1.973 -3.1180 -1.4135 -1.4294 36924TIP3 OH267345 2.591 5.167 0.742 0.4273 0.3953 0.3949 36924TIP3 H167346 2.538 5.151 0.819 1.3272 -2.8052 0.4968 36924TIP3 H267347 2.528 5.195 0.675 -0.9891 -0.6944 1.2120 36925TIP3 OH267348 8.670 2.650 2.579 -0.0443 -0.6866 -0.6824 36925TIP3 H167349 8.643 2.729 2.626 -1.6326 -0.9382 -1.1196 36925TIP3 H267350 8.742 2.679 2.522 0.3119 0.1255 0.1554 36926TIP3 OH267351 11.375 1.276 12.801 0.1389 -0.7125 0.0895 36926TIP3 H167352 11.407 1.328 12.875 -0.2395 -0.9846 0.4488 36926TIP3 H267353 11.280 1.277 12.810 -0.2325 2.2565 -2.4303 36927TIP3 OH267354 2.865 9.369 9.328 0.3753 0.0541 -0.1501 36927TIP3 H167355 2.946 9.404 9.366 -0.2197 0.8746 0.4032 36927TIP3 H267356 2.890 9.335 9.243 1.2911 0.3586 -0.0057 36928TIP3 OH267357 5.539 1.746 2.929 -0.0245 0.6004 0.3495 36928TIP3 H167358 5.460 1.691 2.923 -0.0180 0.6668 -0.4545 36928TIP3 H267359 5.612 1.684 2.930 -0.1111 0.4404 2.8686 36929TIP3 OH267360 7.930 0.594 3.361 -0.2169 -0.1743 0.3866 36929TIP3 H167361 7.957 0.571 3.272 -0.7219 -0.0684 0.2032 36929TIP3 H267362 7.874 0.671 3.350 0.0133 0.0571 0.8307 36930TIP3 OH267363 1.315 4.855 8.674 0.2496 0.0514 -0.2236 36930TIP3 H167364 1.366 4.906 8.611 0.6296 0.9181 0.7494 36930TIP3 H267365 1.226 4.856 8.640 1.0066 -2.5086 -2.6032 36931TIP3 OH267366 4.837 2.427 3.763 -0.4223 0.0132 -0.4800 36931TIP3 H167367 4.853 2.519 3.787 0.2071 -0.0846 -0.5065 36931TIP3 H267368 4.866 2.378 3.840 -0.0428 -0.2046 -0.7601 36932TIP3 OH267369 7.014 2.958 0.011 -0.3183 -0.2715 -0.1594 36932TIP3 H167370 6.988 2.931 0.099 -1.2410 -0.0829 -0.3715 36932TIP3 H267371 6.997 3.052 0.008 -1.6445 -0.5094 -0.9921 36933TIP3 OH267372 9.538 8.375 11.027 0.1179 0.0099 0.5609 36933TIP3 H167373 9.590 8.442 10.982 1.5340 -1.5180 -0.2052 36933TIP3 H267374 9.580 8.365 11.112 -0.1893 0.2069 0.7358 36934TIP3 OH267375 8.950 10.905 12.218 -0.4912 -0.0699 0.2223 36934TIP3 H167376 8.914 10.970 12.159 0.6734 0.6570 0.2851 36934TIP3 H267377 8.953 10.948 12.304 -1.0034 -0.6876 0.5644 36935TIP3 OH267378 8.797 9.807 3.799 -0.7552 0.5372 0.2009 36935TIP3 H167379 8.724 9.759 3.761 -0.9253 0.0932 1.0711 36935TIP3 H267380 8.854 9.828 3.724 -0.5173 -1.2753 -0.1605 36936TIP3 OH267381 5.543 0.225 0.282 0.4848 -0.3954 0.8823 36936TIP3 H167382 5.499 0.201 0.200 -0.4061 1.4705 0.7650 36936TIP3 H267383 5.547 0.143 0.332 -0.9482 -1.1239 -0.1171 36937TIP3 OH267384 10.055 0.604 1.929 -0.1598 -0.2987 0.0721 36937TIP3 H167385 10.065 0.522 1.977 -1.2019 0.2771 1.3291 36937TIP3 H267386 10.002 0.659 1.987 0.4305 1.2252 -0.7832 36938TIP3 OH267387 11.735 9.839 11.862 -0.4486 0.1067 -0.5538 36938TIP3 H167388 11.807 9.801 11.811 -0.2299 1.1638 -1.0730 36938TIP3 H267389 11.680 9.764 11.887 0.6497 -0.6841 -0.4264 36939TIP3 OH267390 10.534 2.574 9.639 0.2586 0.3993 0.4874 36939TIP3 H167391 10.449 2.613 9.660 -0.2272 -0.8534 0.9334 36939TIP3 H267392 10.516 2.512 9.569 0.9818 0.7670 -0.0454 36940TIP3 OH267393 4.407 4.777 0.768 0.7684 0.0327 0.1621 36940TIP3 H167394 4.361 4.850 0.808 2.2730 1.8958 -1.3269 36940TIP3 H267395 4.344 4.705 0.769 -2.5771 2.5833 -2.4196 36941TIP3 OH267396 5.228 10.132 3.365 -0.0522 0.1711 -0.0227 36941TIP3 H167397 5.318 10.106 3.382 -0.5605 -0.5310 1.8068 36941TIP3 H267398 5.190 10.058 3.318 -0.3463 -0.6545 1.4674 36942TIP3 OH267399 7.728 5.797 12.063 0.1932 -0.2420 -0.3774 36942TIP3 H167400 7.676 5.720 12.042 1.8170 -1.6404 0.5256 36942TIP3 H267401 7.749 5.835 11.977 -0.0861 -1.1732 -0.8739 36943TIP3 OH267402 6.369 8.712 9.763 0.0744 0.1187 0.0982 36943TIP3 H167403 6.411 8.629 9.790 0.2730 0.1195 -0.2027 36943TIP3 H267404 6.281 8.707 9.799 -0.4707 -0.9576 -1.3052 36944TIP3 OH267405 2.361 8.502 2.863 0.6675 -0.0683 -0.3391 36944TIP3 H167406 2.341 8.488 2.771 -0.3754 0.7992 -0.2536 36944TIP3 H267407 2.417 8.580 2.863 1.9986 -0.9847 -0.3509 36945TIP3 OH267408 7.489 9.302 3.432 0.0554 0.5977 -0.2489 36945TIP3 H167409 7.434 9.264 3.501 1.2902 0.5009 0.7050 36945TIP3 H267410 7.527 9.227 3.387 0.6011 0.6737 0.0794 36946TIP3 OH267411 8.872 5.317 12.543 -0.3522 -0.1855 -0.1663 36946TIP3 H167412 8.900 5.403 12.513 -1.0953 0.0945 -0.0760 36946TIP3 H267413 8.852 5.269 12.463 -0.2959 -0.1420 -0.2062 36947TIP3 OH267414 6.313 9.409 10.139 -0.3255 0.3078 -0.1250 36947TIP3 H167415 6.327 9.331 10.085 2.7804 1.7528 -1.6578 36947TIP3 H267416 6.353 9.386 10.224 0.0623 0.0109 -0.3831 36948TIP3 OH267417 5.623 7.217 2.046 -0.2096 -0.6726 -0.4586 36948TIP3 H167418 5.665 7.139 2.081 0.6247 -0.1452 -0.2483 36948TIP3 H267419 5.553 7.184 1.990 -0.8434 -1.5541 0.8009 36949TIP3 OH267420 7.854 0.202 5.068 0.4811 0.3087 -0.2869 36949TIP3 H167421 7.890 0.277 5.021 0.0537 0.1685 -0.8499 36949TIP3 H267422 7.804 0.154 5.001 -1.7917 1.1483 0.6960 36950TIP3 OH267423 9.507 2.206 11.620 -0.2165 0.2262 -0.3989 36950TIP3 H167424 9.475 2.211 11.710 -2.2343 -0.6087 -1.0087 36950TIP3 H267425 9.567 2.132 11.619 -0.6858 -0.1678 0.1358 36951TIP3 OH267426 11.259 2.948 8.779 1.1240 -0.2669 -0.2329 36951TIP3 H167427 11.179 2.937 8.727 0.9197 -1.8404 0.3581 36951TIP3 H267428 11.296 2.859 8.784 1.7432 0.0628 1.3490 36952TIP3 OH267429 7.742 5.545 7.734 0.2515 0.2698 0.2210 36952TIP3 H167430 7.650 5.535 7.755 -0.0551 0.1896 -1.0596 36952TIP3 H267431 7.783 5.465 7.768 0.2556 1.2403 2.6940 36953TIP3 OH267432 11.244 0.768 12.527 -0.1040 0.0135 -0.2179 36953TIP3 H167433 11.175 0.828 12.555 1.7155 2.5065 -0.7185 36953TIP3 H267434 11.230 0.689 12.579 -1.4918 1.5650 1.9127 36954TIP3 OH267435 5.390 6.299 8.879 -0.2230 0.5121 0.1193 36954TIP3 H167436 5.461 6.349 8.838 -0.6813 0.6670 -0.5081 36954TIP3 H267437 5.426 6.268 8.962 -0.1817 2.6468 0.9724 36955TIP3 OH267438 2.171 8.939 11.862 0.1728 0.3410 0.7508 36955TIP3 H167439 2.249 8.926 11.915 0.1443 0.9435 0.9519 36955TIP3 H267440 2.195 9.007 11.800 -0.0416 0.1974 0.5094 36956TIP3 OH267441 0.539 0.586 0.788 -0.2585 -0.5324 -0.3881 36956TIP3 H167442 0.542 0.630 0.873 -1.0789 -0.6422 -0.2890 36956TIP3 H267443 0.527 0.657 0.725 2.4165 -0.2240 -0.6615 36957TIP3 OH267444 3.951 8.125 11.609 0.5115 -0.2366 -0.2744 36957TIP3 H167445 3.956 8.189 11.680 -1.5188 -2.0389 1.6574 36957TIP3 H267446 3.857 8.119 11.589 0.7621 -1.8104 -1.1363 36958TIP3 OH267447 9.716 8.120 10.233 0.1812 -0.2979 0.3866 36958TIP3 H167448 9.655 8.067 10.285 0.2637 0.1487 0.9394 36958TIP3 H267449 9.728 8.200 10.283 -0.1712 0.3877 -0.5920 36959TIP3 OH267450 2.002 5.302 4.887 0.2160 0.1546 -0.4465 36959TIP3 H167451 2.025 5.293 4.979 -0.2382 0.2879 -0.3174 36959TIP3 H267452 1.949 5.225 4.867 -2.3927 1.6423 0.2634 36960TIP3 OH267453 11.504 1.525 9.742 0.7080 -0.7760 0.0674 36960TIP3 H167454 11.423 1.495 9.781 0.6576 -1.0340 -0.2322 36960TIP3 H267455 11.562 1.542 9.816 0.3302 -0.4311 0.2893 36961TIP3 OH267456 10.594 6.065 10.669 0.6968 -0.3628 -0.0690 36961TIP3 H167457 10.608 6.039 10.578 -0.3708 -0.8343 -0.1157 36961TIP3 H267458 10.525 6.006 10.700 1.7432 -0.8998 1.3575 36962TIP3 OH267459 8.666 5.107 4.290 -0.4266 0.3461 0.8744 36962TIP3 H167460 8.672 5.193 4.249 -2.3646 1.4764 2.7500 36962TIP3 H267461 8.723 5.113 4.367 0.6278 -0.6205 0.2001 36963TIP3 OH267462 3.556 11.332 8.830 0.0673 -0.1028 -0.1158 36963TIP3 H167463 3.526 11.415 8.867 1.2096 0.3293 -0.1316 36963TIP3 H267464 3.536 11.338 8.737 0.8491 0.4748 -0.2468 36964TIP3 OH267465 3.804 5.404 3.580 0.2259 0.7061 -0.2192 36964TIP3 H167466 3.777 5.442 3.664 0.0634 -1.0960 0.5790 36964TIP3 H267467 3.889 5.365 3.598 1.1989 2.1394 -1.4826 36965TIP3 OH267468 6.233 5.247 9.004 -0.3771 0.4913 -0.1167 36965TIP3 H167469 6.297 5.313 8.979 1.1180 -0.5860 0.7793 36965TIP3 H267470 6.159 5.263 8.944 0.9500 1.3483 -1.6080 36966TIP3 OH267471 6.679 11.098 8.962 -0.1304 0.0262 0.0190 36966TIP3 H167472 6.632 11.159 9.019 1.8771 1.7949 -0.0998 36966TIP3 H267473 6.656 11.124 8.873 -0.5172 -0.4448 -0.0214 36967TIP3 OH267474 0.613 9.585 12.701 -0.0850 0.6571 0.6008 36967TIP3 H167475 0.548 9.642 12.742 0.1194 1.9993 -0.8531 36967TIP3 H267476 0.677 9.645 12.663 0.2257 -0.5477 -0.8586 36968TIP3 OH267477 1.967 3.149 4.174 0.5214 -0.4667 0.1541 36968TIP3 H167478 1.926 3.088 4.236 -0.7261 0.1171 -0.0642 36968TIP3 H267479 1.961 3.234 4.217 0.5427 -0.2111 -0.3481 36969TIP3 OH267480 10.670 3.830 10.833 -0.0738 0.4286 0.4219 36969TIP3 H167481 10.682 3.737 10.852 -1.3189 0.3968 1.1959 36969TIP3 H267482 10.645 3.868 10.918 -2.8446 0.8546 -0.4858 36970TIP3 OH267483 9.734 5.930 9.033 -0.3631 0.3582 0.7951 36970TIP3 H167484 9.727 5.836 9.021 -0.1672 0.2967 1.1622 36970TIP3 H267485 9.823 5.944 9.066 0.1868 0.8290 -0.8035 36971TIP3 OH267486 11.370 9.162 0.783 -0.0042 -0.1807 -0.4590 36971TIP3 H167487 11.307 9.222 0.821 2.4982 2.9116 -0.7333 36971TIP3 H267488 11.358 9.170 0.689 -1.0089 -1.8019 -0.5061 36972TIP3 OH267489 3.211 11.812 4.086 0.1569 -0.7728 -0.1749 36972TIP3 H167490 3.191 11.750 4.016 -0.1172 -0.8953 0.0079 36972TIP3 H267491 3.304 11.798 4.104 0.5753 0.1902 -1.4155 36973TIP3 OH267492 11.369 0.132 10.991 -0.0890 0.0204 -0.3252 36973TIP3 H167493 11.392 0.165 11.078 -0.9031 -1.0173 0.3131 36973TIP3 H267494 11.398 0.200 10.931 0.7688 0.6227 0.7390 36974TIP3 OH267495 10.720 8.866 1.722 0.2137 0.1031 0.3747 36974TIP3 H167496 10.661 8.801 1.683 -0.6728 -0.5956 2.7080 36974TIP3 H267497 10.791 8.814 1.760 -0.2702 0.5144 1.8789 36975TIP3 OH267498 5.174 2.201 3.121 0.2041 0.6287 -0.3398 36975TIP3 H167499 5.085 2.234 3.137 -0.0382 -0.7134 1.3343 36975TIP3 H267500 5.161 2.123 3.068 0.3294 0.1046 0.3958 36976TIP3 OH267501 1.204 9.698 8.669 -0.4673 0.0743 -0.3469 36976TIP3 H167502 1.265 9.674 8.599 -0.5339 -1.1115 -0.0195 36976TIP3 H267503 1.249 9.767 8.717 -0.3425 0.7778 -1.4474 36977TIP3 OH267504 0.739 3.007 8.764 -0.0875 0.4379 -0.1309 36977TIP3 H167505 0.760 2.996 8.857 0.4385 1.8218 -0.0560 36977TIP3 H267506 0.656 2.961 8.752 -0.0259 0.0135 0.9633 36978TIP3 OH267507 4.692 10.164 0.243 0.6368 -0.0714 -0.1275 36978TIP3 H167508 4.653 10.139 0.159 -0.4916 0.1894 0.3045 36978TIP3 H267509 4.620 10.204 0.292 0.9558 -1.3419 1.4444 36979TIP3 OH267510 1.539 9.246 0.968 -0.2704 0.0437 -0.2054 36979TIP3 H167511 1.543 9.341 0.968 -1.0430 0.0950 0.9025 36979TIP3 H267512 1.586 9.220 1.047 -0.1680 -0.4799 -0.4366 36980TIP3 OH267513 1.582 3.672 11.996 -0.1165 0.4849 -0.0963 36980TIP3 H167514 1.565 3.695 12.087 -2.5949 -0.6112 -0.1998 36980TIP3 H267515 1.525 3.596 11.979 0.7571 0.2445 -2.3723 36981TIP3 OH267516 8.663 4.771 1.840 0.8418 0.0229 -0.2726 36981TIP3 H167517 8.614 4.692 1.816 1.7247 -0.1888 -1.4542 36981TIP3 H267518 8.682 4.760 1.933 -2.6985 0.8681 0.7336 36982TIP3 OH267519 5.144 7.784 9.813 -0.1093 -0.3989 0.3236 36982TIP3 H167520 5.129 7.725 9.887 0.3970 -0.3638 0.4543 36982TIP3 H267521 5.066 7.839 9.810 0.1030 -0.0406 1.1716 36983TIP3 OH267522 3.126 2.710 11.409 -0.0532 -0.1602 0.1688 36983TIP3 H167523 3.181 2.731 11.484 0.3899 -1.8104 0.3564 36983TIP3 H267524 3.037 2.707 11.445 -0.0473 0.7105 0.2603 36984TIP3 OH267525 2.175 6.540 1.462 -0.5446 -0.0276 0.0653 36984TIP3 H167526 2.166 6.576 1.373 1.7434 -0.4805 -0.4242 36984TIP3 H267527 2.131 6.455 1.458 -0.0013 -0.2826 -0.8191 36985TIP3 OH267528 4.729 3.210 10.017 0.3224 0.1857 -0.3690 36985TIP3 H167529 4.641 3.182 10.043 0.2524 1.2652 0.6573 36985TIP3 H267530 4.723 3.305 10.013 1.4329 0.2670 -0.3340 36986TIP3 OH267531 0.476 11.500 12.578 0.4041 -0.0158 -0.4105 36986TIP3 H167532 0.415 11.566 12.546 0.2192 -0.5082 -1.0941 36986TIP3 H267533 0.539 11.549 12.630 -0.3034 0.5643 -0.0693 36987TIP3 OH267534 6.719 7.814 10.751 -0.3291 0.5443 -0.1789 36987TIP3 H167535 6.632 7.778 10.740 -0.4359 0.5218 0.6982 36987TIP3 H267536 6.762 7.801 10.666 -0.4675 -1.3253 0.0120 36988TIP3 OH267537 8.870 4.209 0.989 0.0976 0.5462 -0.4320 36988TIP3 H167538 8.781 4.182 1.010 1.0154 -4.2679 -1.6304 36988TIP3 H267539 8.883 4.186 0.897 2.8391 0.1181 -0.0473 36989TIP3 OH267540 5.941 6.216 11.663 0.2754 -0.5989 0.0992 36989TIP3 H167541 6.014 6.279 11.659 0.3154 -0.5853 0.8906 36989TIP3 H267542 5.956 6.156 11.590 0.2846 0.2578 -0.6216 36990TIP3 OH267543 4.224 5.273 3.959 -0.4749 -0.0813 -0.5486 36990TIP3 H167544 4.271 5.355 3.976 -2.5483 1.1427 -0.3323 36990TIP3 H267545 4.170 5.261 4.038 -0.3087 -1.6011 -0.6467 36991TIP3 OH267546 4.497 2.723 4.043 0.2001 0.1922 -0.0480 36991TIP3 H167547 4.429 2.666 4.077 -0.7138 0.8633 -0.7026 36991TIP3 H267548 4.514 2.691 3.955 -0.1357 0.7605 -0.3271 36992TIP3 OH267549 5.141 2.518 13.177 0.9611 0.0683 -0.2264 36992TIP3 H167550 5.053 2.511 13.215 1.6237 -0.6156 1.2804 36992TIP3 H267551 5.133 2.585 13.110 -0.5090 0.6642 0.5018 36993TIP3 OH267552 8.848 9.442 8.977 -0.0302 -0.2911 0.4632 36993TIP3 H167553 8.800 9.383 8.919 0.7115 -0.8093 0.3690 36993TIP3 H267554 8.832 9.407 9.065 -2.5422 1.4512 0.8074 36994TIP3 OH267555 1.203 4.607 12.652 0.5393 -0.2306 -0.6687 36994TIP3 H167556 1.129 4.667 12.638 0.4137 -0.5807 -1.5638 36994TIP3 H267557 1.175 4.553 12.727 -1.4327 -2.2887 -2.7145 36995TIP3 OH267558 3.767 11.753 11.302 0.4210 0.0163 -0.3147 36995TIP3 H167559 3.786 11.745 11.208 1.2992 0.9172 -0.2345 36995TIP3 H267560 3.725 11.839 11.310 1.6079 0.5680 0.2817 36996TIP3 OH267561 6.542 7.947 8.642 -0.1181 -0.0888 0.4828 36996TIP3 H167562 6.579 8.022 8.596 1.2426 -0.2487 1.2307 36996TIP3 H267563 6.455 7.935 8.604 -0.6828 2.3044 0.8482 36997TIP3 OH267564 10.894 2.915 1.630 -0.4859 -0.0189 0.0741 36997TIP3 H167565 10.849 2.880 1.707 0.2299 -0.1173 0.4475 36997TIP3 H267566 10.853 3.000 1.615 -0.2901 0.2173 0.8627 36998TIP3 OH267567 4.054 4.425 11.769 0.1198 0.2039 -0.2727 36998TIP3 H167568 4.036 4.332 11.751 1.3233 -0.0203 -0.3780 36998TIP3 H267569 3.992 4.472 11.713 0.0041 -0.5342 -0.7907 36999TIP3 OH267570 0.247 0.755 11.587 0.0983 0.1690 0.4758 36999TIP3 H167571 0.184 0.741 11.517 -1.0825 2.9712 0.8499 36999TIP3 H267572 0.246 0.674 11.637 -0.1612 -1.3334 -1.8052 37000TIP3 OH267573 8.708 8.904 0.012 -0.2877 -0.0161 0.0232 37000TIP3 H167574 8.621 8.868 -0.000 -0.7802 1.1028 0.0941 37000TIP3 H267575 8.701 8.960 0.089 0.4897 0.1157 0.0127 37001TIP3 OH267576 0.908 8.299 1.152 0.1900 0.5383 0.3985 37001TIP3 H167577 0.957 8.349 1.087 2.2955 -1.2676 0.4712 37001TIP3 H267578 0.873 8.224 1.103 1.1911 -0.4595 1.1616 37002TIP3 OH267579 7.812 2.949 8.790 -0.0132 0.2214 0.0502 37002TIP3 H167580 7.870 2.986 8.857 -0.9426 1.9543 -0.0445 37002TIP3 H267581 7.793 2.861 8.822 2.6130 -0.4314 0.0840 37003TIP3 OH267582 9.834 1.200 0.711 0.2637 0.2831 0.6494 37003TIP3 H167583 9.923 1.168 0.724 0.0215 -1.1115 -0.8264 37003TIP3 H267584 9.778 1.130 0.744 -0.2811 -0.0734 -0.9657 37004TIP3 OH267585 4.374 7.466 12.552 -0.1173 -0.1187 0.2883 37004TIP3 H167586 4.305 7.417 12.597 0.9122 -2.0088 -0.0701 37004TIP3 H267587 4.421 7.400 12.501 1.5491 1.2165 0.0018 37005TIP3 OH267588 10.754 2.531 2.364 -0.4997 0.0570 -0.1097 37005TIP3 H167589 10.799 2.491 2.438 0.8984 -0.8781 -1.4083 37005TIP3 H267590 10.681 2.472 2.345 -0.0245 -0.4647 -0.3432 37006TIP3 OH267591 3.747 6.353 12.213 -0.1934 -0.0146 0.0174 37006TIP3 H167592 3.771 6.320 12.127 -0.1009 0.2899 -0.0776 37006TIP3 H267593 3.690 6.286 12.250 1.5102 -1.2061 0.6151 37007TIP3 OH267594 10.713 1.237 1.461 -1.1475 -0.0480 -0.4953 37007TIP3 H167595 10.652 1.165 1.444 -1.8410 -0.0399 1.6668 37007TIP3 H267596 10.764 1.208 1.537 -2.6562 2.3494 1.6087 37008TIP3 OH267597 6.233 8.773 1.355 -0.7225 0.0926 -0.5929 37008TIP3 H167598 6.271 8.689 1.380 0.1251 0.5470 -0.3393 37008TIP3 H267599 6.150 8.776 1.404 -0.9439 -0.7522 -0.8917 37009TIP3 OH267600 11.757 5.340 12.598 -0.3590 -0.4990 -0.5594 37009TIP3 H167601 11.741 5.394 12.675 2.1039 0.5769 -0.7167 37009TIP3 H267602 11.671 5.305 12.575 -1.3699 0.1869 1.8830 37010TIP3 OH267603 10.111 7.274 9.285 -0.2052 0.4024 0.5254 37010TIP3 H167604 10.138 7.183 9.289 -0.3209 0.3453 0.0226 37010TIP3 H267605 10.084 7.288 9.195 1.2425 1.3364 0.1980 37011TIP3 OH267606 3.955 1.898 2.840 -0.3284 -0.3391 0.1962 37011TIP3 H167607 3.871 1.863 2.812 0.5749 -1.1565 -1.6149 37011TIP3 H267608 4.018 1.864 2.777 1.4747 -0.2448 1.8371 37012TIP3 OH267609 9.006 10.976 1.681 0.0356 0.0977 0.1891 37012TIP3 H167610 8.987 11.026 1.602 -1.6408 -0.4227 0.2237 37012TIP3 H267611 8.971 10.888 1.663 0.6607 -0.3456 1.0725 37013TIP3 OH267612 1.537 2.927 10.640 -0.3399 -0.1896 -0.0335 37013TIP3 H167613 1.616 2.890 10.678 -0.4995 -0.8100 -0.3009 37013TIP3 H267614 1.564 2.960 10.554 -0.1169 0.6623 0.3492 37014TIP3 OH267615 5.964 2.259 5.487 -0.2078 0.5618 0.3628 37014TIP3 H167616 5.937 2.267 5.395 1.9557 2.3287 -0.2219 37014TIP3 H267617 5.974 2.349 5.517 0.3105 0.0082 1.9724 37015TIP3 OH267618 11.574 5.321 12.256 -0.4227 -0.6290 0.0715 37015TIP3 H167619 11.649 5.263 12.248 0.2365 0.2313 -0.2283 37015TIP3 H267620 11.509 5.271 12.304 0.2138 -1.5149 0.0269 37016TIP3 OH267621 3.952 1.720 9.553 0.1054 0.4495 -0.1501 37016TIP3 H167622 3.898 1.744 9.477 0.3714 -0.5316 -0.6608 37016TIP3 H267623 3.961 1.802 9.602 2.3746 1.8963 -2.6842 37017TIP3 OH267624 5.567 0.913 0.364 -0.1430 -0.1915 0.1664 37017TIP3 H167625 5.631 0.967 0.318 0.4756 -0.0190 1.2044 37017TIP3 H267626 5.517 0.975 0.417 -0.2045 -0.4995 0.4687 37018TIP3 OH267627 8.780 7.223 9.614 0.0125 0.4785 0.1329 37018TIP3 H167628 8.802 7.316 9.623 0.3851 0.3647 0.4484 37018TIP3 H267629 8.757 7.195 9.703 -0.7033 0.4156 -0.0693 37019TIP3 OH267630 2.761 4.584 1.632 -0.2025 0.7507 -0.2228 37019TIP3 H167631 2.829 4.581 1.700 -0.2317 -2.2628 -0.1888 37019TIP3 H267632 2.679 4.589 1.681 -0.2127 -1.2392 0.0598 37020TIP3 OH267633 6.965 1.927 2.644 0.0812 0.0828 -0.4114 37020TIP3 H167634 6.989 1.972 2.724 0.6703 0.3747 -0.7446 37020TIP3 H267635 6.909 1.989 2.597 1.6753 0.9015 -1.3196 37021TIP3 OH267636 7.443 0.673 8.893 0.6211 -0.1167 -0.2156 37021TIP3 H167637 7.439 0.612 8.819 2.5136 -0.9230 0.2540 37021TIP3 H267638 7.370 0.648 8.949 -0.6082 0.2588 -1.6028 37022TIP3 OH267639 9.553 0.336 9.288 -0.2535 -0.1879 0.4153 37022TIP3 H167640 9.609 0.269 9.249 0.0311 0.1269 0.2814 37022TIP3 H267641 9.493 0.287 9.344 -0.2566 -0.5842 0.0703 37023TIP3 OH267642 6.672 10.352 11.376 -0.0251 -0.3093 0.1823 37023TIP3 H167643 6.627 10.272 11.347 -0.4716 -0.7413 1.9368 37023TIP3 H267644 6.635 10.421 11.322 1.2942 -1.4217 -2.2757 37024TIP3 OH267645 6.587 1.915 3.200 -0.1179 -0.0469 -0.0566 37024TIP3 H167646 6.609 1.852 3.131 -3.0944 -0.2751 -0.8980 37024TIP3 H267647 6.531 1.980 3.158 0.7439 1.7633 1.4051 37025TIP3 OH267648 4.031 1.774 13.075 0.3372 -0.3860 0.1774 37025TIP3 H167649 4.020 1.758 12.982 0.1122 0.0648 0.1214 37025TIP3 H267650 4.066 1.863 13.080 0.7854 -0.5749 0.5035 37026TIP3 OH267651 1.278 9.702 3.737 -0.5579 -0.3158 0.3287 37026TIP3 H167652 1.330 9.781 3.726 -0.0141 -0.7411 -0.2891 37026TIP3 H267653 1.189 9.733 3.752 -0.3836 0.4051 -0.0921 37027TIP3 OH267654 7.396 9.198 4.055 0.6925 -0.0389 -0.0498 37027TIP3 H167655 7.360 9.266 3.999 0.2455 -0.3672 -0.1653 37027TIP3 H267656 7.362 9.218 4.143 1.6297 0.6456 0.1737 37028TIP3 OH267657 9.133 3.314 9.816 0.1752 0.4402 -0.5631 37028TIP3 H167658 9.173 3.275 9.738 1.2178 0.3204 0.0261 37028TIP3 H267659 9.102 3.240 9.867 -1.5972 0.5530 -1.4048 37029TIP3 OH267660 11.124 5.315 3.588 0.4995 -0.8660 -0.4152 37029TIP3 H167661 11.032 5.291 3.579 -0.6683 2.4517 0.8448 37029TIP3 H267662 11.147 5.286 3.676 -0.8059 1.9217 0.9850 37030TIP3 OH267663 5.980 3.025 12.216 -0.3316 0.5680 0.3056 37030TIP3 H167664 5.989 3.058 12.305 -0.8200 -1.2186 1.0544 37030TIP3 H267665 5.967 3.104 12.162 -0.9582 1.6166 1.9258 37031TIP3 OH267666 3.082 3.012 4.451 -0.1725 -0.0809 0.2424 37031TIP3 H167667 3.146 3.046 4.388 -1.2287 1.2218 -0.1772 37031TIP3 H267668 3.012 3.078 4.452 -1.2953 -1.2389 1.0260 37032TIP3 OH267669 8.799 10.621 3.567 -0.0506 -0.3584 -0.0316 37032TIP3 H167670 8.747 10.602 3.645 0.9420 0.2213 0.7939 37032TIP3 H267671 8.855 10.694 3.593 0.1935 -0.0634 -1.3405 37033TIP3 OH267672 7.179 11.262 0.556 -0.3611 -0.6951 -0.3385 37033TIP3 H167673 7.205 11.290 0.468 -0.3218 -1.5359 -0.6022 37033TIP3 H267674 7.231 11.317 0.615 0.7134 -1.1310 -0.8544 37034TIP3 OH267675 0.863 6.087 12.877 -0.0797 -0.3761 0.3358 37034TIP3 H167676 0.885 6.180 12.884 1.7567 -0.8283 1.0893 37034TIP3 H267677 0.769 6.086 12.860 -0.2084 1.6116 0.7067 37035TIP3 OH267678 9.873 7.347 3.248 -0.3508 0.1129 0.2725 37035TIP3 H167679 9.840 7.436 3.253 1.0929 0.6049 3.3205 37035TIP3 H267680 9.882 7.319 3.339 0.0426 -2.8728 -0.5536 37036TIP3 OH267681 9.943 10.524 11.913 -0.1132 0.2856 -0.2044 37036TIP3 H167682 10.022 10.528 11.967 -0.3381 1.7876 0.0518 37036TIP3 H267683 9.959 10.451 11.852 1.6805 0.8723 -0.4870 37037TIP3 OH267684 2.143 6.265 8.635 -0.3030 0.0247 -0.2340 37037TIP3 H167685 2.085 6.281 8.709 0.2477 2.7221 -0.2874 37037TIP3 H267686 2.211 6.207 8.669 -1.4042 -0.7839 0.6472 37038TIP3 OH267687 5.280 6.952 9.356 -0.2693 -0.1449 -0.1001 37038TIP3 H167688 5.274 6.913 9.443 -3.0404 0.8111 0.2470 37038TIP3 H267689 5.310 7.041 9.371 -2.8988 0.7727 0.2483 37039TIP3 OH267690 1.346 6.382 12.127 0.5187 0.4325 -0.1413 37039TIP3 H167691 1.388 6.466 12.109 0.7196 0.0506 -1.6095 37039TIP3 H267692 1.298 6.396 12.208 1.9732 1.4267 0.5795 37040TIP3 OH267693 5.122 9.224 3.353 -0.2117 0.4433 0.1674 37040TIP3 H167694 5.102 9.286 3.283 -0.3570 -1.4381 -1.5641 37040TIP3 H267695 5.048 9.163 3.353 -0.2914 0.4904 2.1114 37041TIP3 OH267696 2.391 10.726 11.306 -0.0489 0.0561 0.1506 37041TIP3 H167697 2.356 10.641 11.334 0.9467 -0.7525 -0.9526 37041TIP3 H267698 2.344 10.745 11.225 0.0221 0.3684 0.1846 37042TIP3 OH267699 11.835 0.840 11.397 -0.3048 -0.1413 -0.3931 37042TIP3 H167700 11.801 0.751 11.386 -0.4937 -0.0659 -0.4174 37042TIP3 H267701 11.758 0.893 11.416 -0.5857 0.4810 -2.9348 37043TIP3 OH267702 5.877 11.134 10.675 -0.2156 -0.1724 0.2072 37043TIP3 H167703 5.915 11.222 10.678 -1.1037 0.2470 -0.5324 37043TIP3 H267704 5.814 11.137 10.604 1.7215 -2.2131 -1.7473 37044TIP3 OH267705 9.263 10.866 12.796 0.3744 -0.0923 0.0383 37044TIP3 H167706 9.260 10.961 12.802 0.3247 -0.1183 0.4514 37044TIP3 H267707 9.238 10.847 12.705 -1.2697 0.2072 0.3927 37045TIP3 OH267708 2.125 1.079 9.071 0.3443 -0.0457 -0.0875 37045TIP3 H167709 2.140 1.156 9.127 -2.1471 -0.3796 1.1639 37045TIP3 H267710 2.032 1.084 9.049 0.2766 -2.3646 -0.4896 37046TIP3 OH267711 3.141 2.102 10.009 -0.1323 -0.3266 0.0297 37046TIP3 H167712 3.077 2.162 9.970 -1.1537 -2.0248 -1.0004 37046TIP3 H267713 3.090 2.025 10.033 1.6303 -2.0202 -1.4390 37047TIP3 OH267714 1.430 9.691 0.820 0.5300 0.1657 0.4663 37047TIP3 H167715 1.390 9.778 0.811 -2.9326 -1.3181 0.0531 37047TIP3 H267716 1.494 9.687 0.749 -1.2649 1.4058 -1.3518 37048TIP3 OH267717 4.612 8.482 3.410 -0.1411 -0.0167 0.4746 37048TIP3 H167718 4.684 8.436 3.367 1.3880 4.2237 -2.0805 37048TIP3 H267719 4.654 8.541 3.472 -1.1171 3.1770 -1.6678 37049TIP3 OH267720 1.355 4.242 0.754 0.2711 0.3201 0.1440 37049TIP3 H167721 1.448 4.231 0.734 0.6827 -0.0848 2.0903 37049TIP3 H267722 1.331 4.325 0.712 1.2373 -0.0463 -1.1992 37050TIP3 OH267723 6.779 2.204 13.004 -0.3437 -0.2918 0.5999 37050TIP3 H167724 6.827 2.223 13.084 0.4796 -2.5762 0.7361 37050TIP3 H267725 6.725 2.281 12.989 0.4230 0.7156 2.6477 37051TIP3 OH267726 2.536 8.163 8.708 0.5444 -0.3263 0.1056 37051TIP3 H167727 2.473 8.129 8.645 -1.0421 1.3967 0.6998 37051TIP3 H267728 2.505 8.129 8.792 -0.3578 1.5078 0.5526 37052TIP3 OH267729 2.449 7.609 10.889 0.2151 0.1419 -0.0881 37052TIP3 H167730 2.525 7.667 10.876 -0.2908 0.6999 -0.6449 37052TIP3 H267731 2.458 7.577 10.978 -0.1865 2.1264 0.7195 37053TIP3 OH267732 4.429 1.118 3.354 -0.4330 0.4779 -0.1565 37053TIP3 H167733 4.360 1.110 3.287 -0.5651 2.8257 -0.3911 37053TIP3 H267734 4.382 1.109 3.437 -0.4326 -1.3941 -0.3161 37054TIP3 OH267735 9.506 5.316 9.690 0.1669 0.0874 -0.3332 37054TIP3 H167736 9.424 5.344 9.731 -0.0630 -1.9554 0.7533 37054TIP3 H267737 9.560 5.285 9.763 1.3187 0.0168 -1.1900 37055TIP3 OH267738 11.352 7.092 0.424 0.5576 0.0487 0.0135 37055TIP3 H167739 11.398 7.048 0.496 0.0644 -0.4776 0.0196 37055TIP3 H267740 11.270 7.044 0.416 0.4655 0.3117 -0.6870 37056TIP3 OH267741 3.959 4.933 4.658 0.1845 -0.0102 0.0034 37056TIP3 H167742 3.924 5.019 4.682 -0.1058 0.2311 -1.2129 37056TIP3 H267743 3.968 4.887 4.741 0.1077 1.1080 0.6512 37057TIP3 OH267744 7.530 2.807 3.083 0.2522 0.1839 -0.1807 37057TIP3 H167745 7.569 2.890 3.053 -0.8901 1.1380 0.8831 37057TIP3 H267746 7.549 2.745 3.012 1.1141 1.3466 -1.0117 37058TIP3 OH267747 9.277 10.721 1.820 0.2255 0.3889 -0.2291 37058TIP3 H167748 9.278 10.777 1.898 1.0516 0.4154 -0.2546 37058TIP3 H267749 9.215 10.651 1.841 0.8258 0.1159 0.6491 37059TIP3 OH267750 10.506 8.403 0.091 -0.6439 -0.3448 -0.1209 37059TIP3 H167751 10.449 8.469 0.051 -0.5360 0.0376 0.3484 37059TIP3 H267752 10.483 8.321 0.047 -2.2843 -0.3968 0.7612 37060TIP3 OH267753 8.830 6.077 11.974 0.1119 0.5504 -0.0812 37060TIP3 H167754 8.893 6.122 11.918 -0.6772 1.0402 -0.6075 37060TIP3 H267755 8.844 6.114 12.061 1.7263 -0.6195 0.1834 37061TIP3 OH267756 7.817 6.162 8.832 -0.4185 -0.1642 -0.5241 37061TIP3 H167757 7.721 6.168 8.826 -0.2832 1.5778 -1.7555 37061TIP3 H267758 7.833 6.135 8.923 -2.0870 -1.6161 -0.6013 37062TIP3 OH267759 2.047 2.329 2.562 0.3282 -0.0640 -0.3633 37062TIP3 H167760 2.132 2.309 2.601 0.0649 1.5405 1.1559 37062TIP3 H267761 2.061 2.318 2.468 2.1714 0.0129 -0.1433 37063TIP3 OH267762 9.262 3.130 10.675 0.3156 -0.1895 -0.1593 37063TIP3 H167763 9.266 3.162 10.766 -3.0463 0.2350 -0.0178 37063TIP3 H267764 9.240 3.208 10.624 -0.0137 -0.8126 -0.9876 37064TIP3 OH267765 2.490 4.092 12.014 0.7005 0.0634 -0.2244 37064TIP3 H167766 2.454 4.077 11.927 1.3324 0.4998 -0.5669 37064TIP3 H267767 2.525 4.007 12.040 -0.8912 -0.4790 0.2883 37065TIP3 OH267768 11.449 4.654 12.274 0.0755 0.6789 0.1176 37065TIP3 H167769 11.437 4.567 12.238 -0.8138 1.5928 -1.9982 37065TIP3 H267770 11.463 4.640 12.368 -0.6671 -1.6652 -0.0584 37066TIP3 OH267771 6.769 11.187 3.576 -0.1449 0.4595 -0.4691 37066TIP3 H167772 6.725 11.162 3.495 -1.6561 -0.7850 0.6525 37066TIP3 H267773 6.838 11.122 3.587 -0.7973 -0.1981 -0.1249 37067TIP3 OH267774 9.787 7.955 9.215 -0.2932 -0.3719 0.3831 37067TIP3 H167775 9.742 8.035 9.192 -1.1937 -1.3478 -1.4780 37067TIP3 H267776 9.727 7.910 9.275 -1.2731 -1.0494 -1.0385 37068TIP3 OH267777 3.249 4.207 12.645 -0.3449 0.9756 -1.2162 37068TIP3 H167778 3.218 4.234 12.732 -1.0025 0.9210 -1.4296 37068TIP3 H267779 3.319 4.270 12.624 2.3657 -1.0965 0.8594 37069TIP3 OH267780 11.269 8.284 10.918 -0.3626 -0.8325 0.0255 37069TIP3 H167781 11.185 8.240 10.930 0.4248 -2.6674 -0.9064 37069TIP3 H267782 11.269 8.309 10.826 0.3878 -1.4498 -0.1450 37070TIP3 OH267783 2.144 10.055 0.258 -0.1823 -0.0690 -0.4644 37070TIP3 H167784 2.189 9.971 0.259 1.0615 0.5667 -1.1969 37070TIP3 H267785 2.114 10.064 0.168 0.0672 0.4638 -0.4950 37071TIP3 OH267786 8.160 10.960 2.949 0.1574 0.3590 0.0836 37071TIP3 H167787 8.081 11.000 2.912 1.4566 2.4950 -0.5298 37071TIP3 H267788 8.230 10.987 2.891 1.7555 0.8121 2.1075 37072TIP3 OH267789 3.772 8.563 9.099 -0.0750 0.2986 0.1005 37072TIP3 H167790 3.797 8.472 9.115 -1.3133 -0.1432 -0.3752 37072TIP3 H267791 3.712 8.584 9.170 0.0717 0.6947 0.1088 37073TIP3 OH267792 9.477 4.376 0.659 0.5653 -0.0364 0.4906 37073TIP3 H167793 9.549 4.433 0.632 1.7959 -2.6383 -2.4015 37073TIP3 H267794 9.520 4.298 0.695 -0.6258 -1.9516 -1.9297 37074TIP3 OH267795 7.990 5.091 0.454 0.5494 -0.3228 0.7010 37074TIP3 H167796 8.067 5.044 0.487 -0.0538 -1.1593 0.9298 37074TIP3 H267797 8.003 5.181 0.484 2.8662 0.2506 -1.6526 37075TIP3 OH267798 6.420 10.313 9.549 0.4417 -0.6181 -0.1467 37075TIP3 H167799 6.435 10.388 9.492 -0.8000 0.3874 0.8015 37075TIP3 H267800 6.337 10.275 9.518 0.9756 -1.5252 -0.5159 37076TIP3 OH267801 3.457 10.638 2.675 0.2577 0.0058 0.0573 37076TIP3 H167802 3.468 10.558 2.625 1.4374 0.1338 0.0822 37076TIP3 H267803 3.453 10.608 2.766 1.5032 0.0045 0.1360 37077TIP3 OH267804 3.346 5.513 9.616 0.1739 0.0687 -0.0430 37077TIP3 H167805 3.291 5.437 9.631 0.0169 0.0663 -0.5977 37077TIP3 H267806 3.313 5.552 9.535 1.2083 -0.1492 -0.5936 37078TIP3 OH267807 7.881 2.208 0.487 0.0730 0.4824 0.3836 37078TIP3 H167808 7.861 2.157 0.566 -1.5954 -0.4710 -0.6015 37078TIP3 H267809 7.974 2.193 0.471 -0.3674 -2.3619 0.0951 37079TIP3 OH267810 11.519 4.222 2.780 -0.3023 0.3729 -0.0960 37079TIP3 H167811 11.479 4.245 2.696 1.2690 0.7491 -0.7970 37079TIP3 H267812 11.608 4.195 2.757 -0.7868 -2.6766 1.1267 37080TIP3 OH267813 10.761 6.710 7.946 0.5590 0.3895 -0.1760 37080TIP3 H167814 10.851 6.677 7.952 0.7428 0.6810 -1.1605 37080TIP3 H267815 10.732 6.687 7.858 -0.8459 -0.9168 0.5740 37081TIP3 OH267816 1.511 8.191 2.141 -0.2240 0.1618 -0.2076 37081TIP3 H167817 1.521 8.285 2.156 0.4904 0.4161 -1.9780 37081TIP3 H267818 1.449 8.162 2.209 -0.8971 2.0061 0.0315 37082TIP3 OH267819 6.145 2.289 0.032 -0.1939 0.0833 -0.3266 37082TIP3 H167820 6.182 2.269 -0.054 0.1452 2.9502 -0.9597 37082TIP3 H267821 6.190 2.369 0.060 -2.2180 0.7621 1.2634 37083TIP3 OH267822 3.544 0.761 0.808 0.4180 0.1315 0.3216 37083TIP3 H167823 3.603 0.803 0.871 2.3370 -1.2216 -0.4503 37083TIP3 H267824 3.594 0.685 0.776 -1.1286 -0.1566 -1.5947 37084TIP3 OH267825 10.094 9.793 3.471 -0.0761 -0.0504 0.4327 37084TIP3 H167826 10.086 9.882 3.436 -0.8637 -0.1341 0.3735 37084TIP3 H267827 10.133 9.805 3.558 1.2221 0.2147 -0.1653 37085TIP3 OH267828 2.565 6.089 2.703 0.1941 0.0288 0.3238 37085TIP3 H167829 2.620 6.032 2.651 -1.4540 -2.2968 0.9700 37085TIP3 H267830 2.537 6.035 2.777 -1.7180 1.5584 0.8019 37086TIP3 OH267831 7.974 3.624 8.921 -0.3415 0.7894 0.1380 37086TIP3 H167832 8.024 3.556 8.877 -1.1123 -0.9778 1.8490 37086TIP3 H267833 7.998 3.705 8.875 -0.1545 -0.7102 -2.6274 37087TIP3 OH267834 1.121 4.382 4.723 -0.3362 0.2257 -0.0431 37087TIP3 H167835 1.031 4.361 4.696 -0.2980 0.2505 -0.1929 37087TIP3 H267836 1.128 4.476 4.710 0.1308 0.0361 -1.3149 37088TIP3 OH267837 9.721 5.726 8.381 -0.2765 -0.2978 -0.6331 37088TIP3 H167838 9.632 5.734 8.346 0.1903 0.7588 -1.6553 37088TIP3 H267839 9.720 5.778 8.461 -0.6789 -0.6192 -0.4254 37089TIP3 OH267840 11.427 0.773 2.591 0.2842 0.5329 0.1113 37089TIP3 H167841 11.466 0.773 2.503 1.4394 -0.8545 0.5866 37089TIP3 H267842 11.495 0.811 2.647 1.0124 -1.7835 0.9236 37090TIP3 OH267843 0.316 1.590 11.143 0.3992 -0.0007 0.7597 37090TIP3 H167844 0.271 1.655 11.199 -1.1979 -1.0316 0.7414 37090TIP3 H267845 0.256 1.516 11.141 1.8567 -1.1969 0.1602 37091TIP3 OH267846 5.623 4.106 2.950 -0.4261 -0.4300 -0.1433 37091TIP3 H167847 5.677 4.134 2.876 -1.0599 1.7083 0.1422 37091TIP3 H267848 5.539 4.152 2.938 -0.3885 0.3842 2.1213 37092TIP3 OH267849 5.873 7.248 2.896 -0.1395 -0.0672 -0.3144 37092TIP3 H167850 5.916 7.170 2.932 -0.3435 -1.3544 -2.6651 37092TIP3 H267851 5.815 7.279 2.966 1.8418 -0.4341 1.6179 37093TIP3 OH267852 10.390 3.715 13.138 0.0919 0.1685 0.1517 37093TIP3 H167853 10.452 3.787 13.150 0.3743 -0.3855 2.3832 37093TIP3 H267854 10.398 3.693 13.045 0.7220 2.3271 -0.3727 37094TIP3 OH267855 3.704 9.716 13.019 1.0651 -0.5363 -0.1480 37094TIP3 H167856 3.710 9.639 12.964 -1.1321 -1.8052 1.2147 37094TIP3 H267857 3.682 9.787 12.959 0.2816 -1.5589 -1.1059 37095TIP3 OH267858 11.421 6.367 0.221 0.8559 0.7822 -0.1140 37095TIP3 H167859 11.472 6.287 0.223 1.6311 1.2448 2.6012 37095TIP3 H267860 11.471 6.429 0.273 -1.0154 2.2180 0.0981 37096TIP3 OH267861 2.472 9.009 1.536 0.1362 -0.4846 0.0699 37096TIP3 H167862 2.474 8.914 1.548 -1.8501 -1.0801 -3.1381 37096TIP3 H267863 2.385 9.034 1.568 0.8324 0.3927 1.3557 37097TIP3 OH267864 5.237 0.313 11.875 -0.0112 0.0240 -0.4157 37097TIP3 H167865 5.246 0.224 11.841 -1.4218 -0.1046 -0.4821 37097TIP3 H267866 5.201 0.303 11.963 1.2032 0.4869 0.1716 37098TIP3 OH267867 2.626 11.593 11.741 -0.0869 0.2944 -0.5189 37098TIP3 H167868 2.641 11.500 11.722 1.1737 0.4981 -0.6171 37098TIP3 H267869 2.605 11.631 11.655 0.4281 0.2827 -0.6518 37099TIP3 OH267870 7.172 10.649 12.558 -0.3871 -0.1207 0.0068 37099TIP3 H167871 7.080 10.648 12.530 -0.3074 -1.6981 -0.3377 37099TIP3 H267872 7.221 10.653 12.476 -0.1589 -0.0347 0.1492 37100TIP3 OH267873 3.054 1.143 3.824 0.1575 -0.3903 -0.1200 37100TIP3 H167874 3.146 1.167 3.838 0.3383 -0.7860 -0.5854 37100TIP3 H267875 3.054 1.098 3.739 -0.5334 -0.0247 -0.3258 37101TIP3 OH267876 9.145 3.378 4.443 0.1572 -0.1528 -0.2088 37101TIP3 H167877 9.149 3.303 4.503 1.0604 -0.2378 -0.3488 37101TIP3 H267878 9.232 3.380 4.402 -0.7114 -0.6525 -2.2036 37102TIP3 OH267879 8.054 0.540 12.901 -0.1421 -0.3120 -0.2641 37102TIP3 H167880 8.013 0.622 12.874 -0.8394 -0.1360 1.2186 37102TIP3 H267881 7.988 0.473 12.880 -0.2098 -0.3114 -0.0505 37103TIP3 OH267882 4.114 11.272 1.565 -0.5066 -0.1781 0.1227 37103TIP3 H167883 4.028 11.315 1.561 -0.5344 -0.2648 -0.1691 37103TIP3 H267884 4.120 11.222 1.484 1.9115 3.6924 -2.4166 37104TIP3 OH267885 3.890 3.749 12.699 0.0551 0.3775 -0.2723 37104TIP3 H167886 3.802 3.735 12.733 0.0881 -0.0661 -0.3567 37104TIP3 H267887 3.946 3.749 12.777 -0.1886 2.3026 -0.0520 37105TIP3 OH267888 1.198 6.287 10.835 0.3935 -0.0599 -0.3324 37105TIP3 H167889 1.176 6.194 10.832 0.3271 -0.0339 -0.6514 37105TIP3 H267890 1.269 6.293 10.899 0.6623 -0.3868 -0.5954 37106TIP3 OH267891 10.590 3.497 12.062 0.1963 -0.5069 -0.2202 37106TIP3 H167892 10.618 3.585 12.085 -0.3363 -0.1735 -0.8082 37106TIP3 H267893 10.543 3.508 11.979 0.4982 -1.4020 -0.5220 37107TIP3 OH267894 5.499 0.215 8.807 0.0365 0.6710 -0.1206 37107TIP3 H167895 5.455 0.255 8.733 2.8062 -0.6865 -2.7330 37107TIP3 H267896 5.429 0.192 8.868 -2.5916 0.4091 -3.0262 37108TIP3 OH267897 11.391 6.911 12.213 -0.0568 0.0398 -0.0266 37108TIP3 H167898 11.416 6.938 12.125 0.0239 0.2615 0.0648 37108TIP3 H267899 11.297 6.896 12.207 0.3113 -2.4297 -0.8074 37109TIP3 OH267900 7.669 2.272 11.869 -0.1262 -0.0096 -0.9358 37109TIP3 H167901 7.688 2.242 11.958 2.5425 0.8710 -1.1168 37109TIP3 H267902 7.591 2.328 11.879 0.0548 -0.0183 0.8395 37110TIP3 OH267903 10.981 0.981 12.487 -0.7695 0.5907 -0.5922 37110TIP3 H167904 10.993 0.988 12.393 -0.3947 0.6879 -0.5394 37110TIP3 H267905 11.014 1.064 12.522 2.3924 -0.7126 -0.0782 37111TIP3 OH267906 8.813 4.929 9.068 -0.3245 -0.2121 0.2515 37111TIP3 H167907 8.898 4.920 9.111 0.3592 1.0351 -0.7703 37111TIP3 H267908 8.832 4.972 8.985 -1.8469 -0.7727 -0.4355 37112TIP3 OH267909 0.875 5.150 11.215 -0.3076 -0.5638 0.0644 37112TIP3 H167910 0.797 5.096 11.227 -0.6038 -0.3868 -0.9668 37112TIP3 H267911 0.948 5.088 11.221 -0.4116 -0.5630 2.2054 37113TIP3 OH267912 8.998 9.723 9.183 0.0608 -0.3802 -0.1133 37113TIP3 H167913 8.919 9.733 9.236 -0.1044 -0.2332 -0.3895 37113TIP3 H267914 8.966 9.710 9.094 0.2984 -1.7319 -0.0249 37114TIP3 OH267915 0.964 6.478 9.422 -0.7665 -0.2227 -0.1159 37114TIP3 H167916 1.029 6.478 9.492 -0.5862 -2.4103 -0.2243 37114TIP3 H267917 0.996 6.543 9.359 0.4564 -0.1246 0.5752 37115TIP3 OH267918 5.606 7.236 4.892 0.8781 -0.4740 0.0533 37115TIP3 H167919 5.527 7.246 4.839 0.7924 1.0644 0.4181 37115TIP3 H267920 5.676 7.272 4.837 1.0201 -0.2015 0.4063 37116TIP3 OH267921 9.831 6.931 9.037 -0.2583 0.1777 0.5816 37116TIP3 H167922 9.912 6.911 8.990 0.6210 0.6151 1.8674 37116TIP3 H267923 9.806 7.017 9.004 1.4185 1.3866 2.2072 37117TIP3 OH267924 5.673 11.314 11.461 -0.1639 0.3595 -0.4492 37117TIP3 H167925 5.604 11.271 11.512 -1.1793 0.0209 -2.0564 37117TIP3 H267926 5.666 11.406 11.485 0.0007 0.0834 0.7184 37118TIP3 OH267927 7.685 6.155 11.696 -0.3786 -0.9171 0.0011 37118TIP3 H167928 7.726 6.215 11.634 0.9250 -0.2110 1.4708 37118TIP3 H267929 7.611 6.204 11.731 2.0803 1.0118 3.0260 37119TIP3 OH267930 0.534 7.522 7.791 0.4371 0.1888 -0.2538 37119TIP3 H167931 0.509 7.444 7.841 -1.6705 0.6793 -0.4291 37119TIP3 H267932 0.514 7.499 7.700 3.1080 -0.2616 -0.8170 37120TIP3 OH267933 8.167 3.654 11.644 0.2222 0.1923 0.0604 37120TIP3 H167934 8.257 3.624 11.656 0.3596 0.4423 -0.3120 37120TIP3 H267935 8.140 3.684 11.731 0.4066 -0.1282 0.2307 37121TIP3 OH267936 2.797 10.852 10.986 0.5382 0.8043 0.0126 37121TIP3 H167937 2.768 10.834 10.897 0.9590 0.8836 -0.1422 37121TIP3 H267938 2.727 10.817 11.042 0.3075 0.6926 -0.3437 37122TIP3 OH267939 5.687 0.571 13.113 -0.2144 0.1012 -0.2923 37122TIP3 H167940 5.606 0.524 13.132 0.1981 0.4042 2.7058 37122TIP3 H267941 5.664 0.663 13.117 0.1733 0.1858 0.0922 37123TIP3 OH267942 10.712 5.583 13.011 -0.6995 0.9245 -0.1388 37123TIP3 H167943 10.648 5.641 13.051 1.3740 2.1258 1.6721 37123TIP3 H267944 10.779 5.642 12.976 -1.7971 -0.1021 -4.6298 37124TIP3 OH267945 2.848 6.987 10.788 0.1755 -0.0397 -0.2371 37124TIP3 H167946 2.894 6.937 10.856 0.2677 0.3321 -0.0225 37124TIP3 H267947 2.802 7.056 10.836 -0.3879 -0.2410 -0.4785 37125TIP3 OH267948 9.056 9.759 12.366 -0.2430 0.2750 0.1511 37125TIP3 H167949 9.053 9.696 12.438 -0.5832 0.4936 0.3312 37125TIP3 H267950 8.965 9.772 12.341 -0.1143 0.0671 -0.4435 37126TIP3 OH267951 10.159 7.558 0.482 0.2408 0.4924 0.2774 37126TIP3 H167952 10.208 7.619 0.537 1.4735 -0.6388 0.5003 37126TIP3 H267953 10.199 7.473 0.499 -1.5108 -0.4289 0.0910 37127TIP3 OH267954 2.863 1.610 12.471 0.2205 -0.5391 0.3267 37127TIP3 H167955 2.884 1.615 12.564 -1.1813 -1.3192 0.7253 37127TIP3 H267956 2.909 1.684 12.431 -0.3022 0.6862 1.8730 37128TIP3 OH267957 11.496 7.075 0.976 -0.0006 -0.2285 -0.4530 37128TIP3 H167958 11.567 7.139 0.968 0.1619 -0.3523 0.0067 37128TIP3 H267959 11.435 7.113 1.039 1.4248 -1.7099 1.9558 37129TIP3 OH267960 5.074 1.339 9.975 -0.3215 -0.0342 0.2597 37129TIP3 H167961 5.094 1.274 10.043 0.1890 -0.8612 -0.6585 37129TIP3 H267962 5.039 1.288 9.902 -1.0388 0.8658 -0.0461 37130TIP3 OH267963 1.123 2.822 4.442 -0.2447 -0.1182 0.6509 37130TIP3 H167964 1.128 2.727 4.442 0.7092 -0.0946 2.0358 37130TIP3 H267965 1.195 2.850 4.385 1.2759 -0.2199 2.4143 37131TIP3 OH267966 0.783 2.133 12.540 0.1042 0.6833 0.0551 37131TIP3 H167967 0.722 2.060 12.545 -0.2518 0.9357 -0.4838 37131TIP3 H267968 0.870 2.093 12.547 -0.0954 0.2257 -0.0691 37132TIP3 OH267969 1.307 3.188 1.565 0.4505 -0.0404 0.4874 37132TIP3 H167970 1.364 3.258 1.597 2.0889 -0.8740 -0.5061 37132TIP3 H267971 1.357 3.144 1.496 -1.7697 -0.2302 -1.1207 37133TIP3 OH267972 0.283 5.462 1.896 0.6666 -0.3044 -0.3711 37133TIP3 H167973 0.213 5.406 1.931 0.2902 -0.1811 -0.9230 37133TIP3 H267974 0.262 5.471 1.803 -0.2993 2.2592 0.0299 37134TIP3 OH267975 5.748 10.061 10.172 0.5209 0.1542 0.0101 37134TIP3 H167976 5.722 10.146 10.206 -1.7696 -0.0079 -1.1510 37134TIP3 H267977 5.723 10.063 10.080 1.8535 -1.2372 -0.4270 37135TIP3 OH267978 0.995 0.618 1.863 -0.4268 -0.3176 0.4133 37135TIP3 H167979 0.966 0.599 1.774 1.2001 0.6696 -0.3892 37135TIP3 H267980 0.979 0.712 1.873 1.8261 0.1617 0.1162 37136TIP3 OH267981 2.588 11.411 13.041 0.2289 -0.0588 0.7312 37136TIP3 H167982 2.648 11.480 13.014 -0.3780 -0.1834 -1.0527 37136TIP3 H267983 2.558 11.437 13.128 0.6052 1.5297 0.4077 37137TIP3 OH267984 7.972 7.454 1.629 -0.2114 0.4035 0.2585 37137TIP3 H167985 7.889 7.448 1.581 0.6548 1.7527 -1.5633 37137TIP3 H267986 7.997 7.363 1.645 -0.8543 -0.1037 -1.3723 37138TIP3 OH267987 5.625 1.393 9.262 0.9265 -0.0336 0.4244 37138TIP3 H167988 5.577 1.413 9.182 -0.5888 0.1148 1.3273 37138TIP3 H267989 5.649 1.300 9.254 0.7735 -0.0219 -0.1747 37139TIP3 OH267990 4.885 4.911 11.558 0.3882 0.4254 -0.4112 37139TIP3 H167991 4.834 4.832 11.540 0.2437 0.4598 -0.1530 37139TIP3 H267992 4.879 4.922 11.653 1.2718 0.1608 -0.3114 37140TIP3 OH267993 6.797 2.799 12.191 0.1741 0.9405 -0.4941 37140TIP3 H167994 6.749 2.845 12.259 0.4219 1.0725 -0.4110 37140TIP3 H267995 6.765 2.838 12.109 -0.7835 0.1752 -0.5146 37141TIP3 OH267996 11.269 7.841 2.104 0.0756 -0.6047 0.7041 37141TIP3 H167997 11.181 7.864 2.074 -0.1585 -3.2951 -0.9863 37141TIP3 H267998 11.324 7.848 2.026 1.2079 0.1130 1.5251 37142TIP3 OH267999 10.641 4.172 2.267 -0.1711 0.0043 0.2535 37142TIP3 H168000 10.594 4.090 2.254 -1.6026 0.8292 -0.0070 37142TIP3 H268001 10.661 4.174 2.361 -0.6658 -0.3629 0.3661 37143TIP3 OH268002 11.326 9.653 0.934 -0.6914 0.4816 0.1418 37143TIP3 H168003 11.352 9.634 0.843 0.3296 -0.0819 0.5337 37143TIP3 H268004 11.233 9.630 0.937 -0.4859 -0.5294 -0.4989 37144TIP3 OH268005 10.616 8.067 1.200 0.0401 0.1075 0.2933 37144TIP3 H168006 10.605 8.099 1.110 0.7774 0.1949 0.2285 37144TIP3 H268007 10.527 8.062 1.234 -0.3189 -0.7419 -0.7204 37145TIP3 OH268008 5.064 3.804 10.513 -0.5279 0.5383 0.3161 37145TIP3 H168009 5.087 3.773 10.601 -2.2744 -0.5459 0.4214 37145TIP3 H268010 5.143 3.850 10.484 0.7789 -0.6822 1.7051 37146TIP3 OH268011 9.056 7.458 3.254 0.0040 0.1213 0.3335 37146TIP3 H168012 9.106 7.473 3.335 0.6730 0.5289 -0.1486 37146TIP3 H268013 9.072 7.365 3.234 0.4161 0.2031 0.2818 37147TIP3 OH268014 1.309 11.236 2.340 0.0214 0.6180 -0.1697 37147TIP3 H168015 1.344 11.212 2.426 1.5712 -2.2794 -1.4718 37147TIP3 H268016 1.223 11.195 2.337 0.1907 0.2544 -0.1671 37148TIP3 OH268017 10.458 0.873 1.202 -0.0196 -1.3115 0.0649 37148TIP3 H168018 10.375 0.840 1.234 -0.9095 -0.2572 -1.0470 37148TIP3 H268019 10.443 0.891 1.109 1.7996 -2.1829 -0.4552 37149TIP3 OH268020 6.873 1.267 12.628 -0.3045 -0.4806 0.0513 37149TIP3 H168021 6.908 1.318 12.555 1.7584 -0.6320 0.8562 37149TIP3 H268022 6.905 1.178 12.613 -2.0037 -1.0844 -0.1694 37150TIP3 OH268023 2.968 6.011 10.382 0.0600 0.2179 -0.3933 37150TIP3 H168024 2.976 5.921 10.351 1.5197 0.4376 -0.7235 37150TIP3 H268025 2.999 6.065 10.309 1.6917 0.8380 0.7043 37151TIP3 OH268026 8.954 10.024 0.595 0.3485 -0.6079 -0.4339 37151TIP3 H168027 8.867 10.059 0.614 -0.3990 -1.5538 -1.9377 37151TIP3 H268028 8.945 9.929 0.607 0.9203 -0.8062 -1.4390 37152TIP3 OH268029 6.380 4.100 12.661 -0.1823 -0.5481 -0.2954 37152TIP3 H168030 6.336 4.155 12.596 -0.2745 -0.5072 -0.1983 37152TIP3 H268031 6.308 4.064 12.715 -0.1938 -1.4063 -0.8594 37153TIP3 OH268032 1.154 2.365 9.944 -0.5103 -0.3682 0.0467 37153TIP3 H168033 1.069 2.334 9.912 -0.4351 0.3134 -0.8434 37153TIP3 H268034 1.157 2.457 9.920 1.6118 -0.9819 -2.5262 37154TIP3 OH268035 3.538 11.694 13.102 -0.5592 0.4156 -0.2283 37154TIP3 H168036 3.507 11.606 13.125 -1.3753 0.3903 -1.3508 37154TIP3 H268037 3.498 11.751 13.168 -0.9655 0.0752 -0.1763 37155TIP3 OH268038 1.971 9.684 11.657 -0.0651 -0.0222 0.4441 37155TIP3 H168039 1.971 9.771 11.618 0.4881 -1.0893 -2.1380 37155TIP3 H268040 1.887 9.647 11.632 0.4261 -0.8510 0.0013 37156TIP3 OH268041 2.902 3.700 2.130 -0.4922 -0.0697 -0.0542 37156TIP3 H168042 2.824 3.745 2.098 0.4818 1.6519 -0.1194 37156TIP3 H268043 2.904 3.617 2.082 -1.7630 0.2624 -0.7113 37157TIP3 OH268044 8.499 9.456 3.061 0.0985 -0.3129 -0.4129 37157TIP3 H168045 8.563 9.412 3.006 -1.0410 0.6959 -2.6425 37157TIP3 H268046 8.414 9.421 3.034 -0.6819 1.8326 -0.9750 37158TIP3 OH268047 5.479 9.026 9.466 -0.0283 -0.0070 -0.1803 37158TIP3 H168048 5.427 8.951 9.494 -2.8783 1.6373 -0.5861 37158TIP3 H268049 5.442 9.050 9.381 0.7000 1.9170 -0.0054 37159TIP3 OH268050 8.943 3.708 8.831 0.4824 0.0769 -0.3923 37159TIP3 H168051 8.928 3.629 8.883 -0.9573 0.8456 0.4472 37159TIP3 H268052 8.860 3.721 8.785 0.5480 1.3160 -0.1892 37160TIP3 OH268053 9.846 2.121 13.094 -0.0362 -0.3270 -0.6014 37160TIP3 H168054 9.892 2.047 13.133 0.4025 0.3563 0.1984 37160TIP3 H268055 9.765 2.083 13.059 0.1863 -1.1823 -0.2093 37161TIP3 OH268056 3.833 10.035 2.503 0.3090 -0.0962 0.5846 37161TIP3 H168057 3.814 9.941 2.493 1.0682 -0.2547 0.5286 37161TIP3 H268058 3.866 10.062 2.417 4.4498 -0.8771 1.6777 37162TIP3 OH268059 8.619 10.935 9.135 0.4833 0.3804 0.5566 37162TIP3 H168060 8.559 10.924 9.209 0.9807 -1.3823 0.7517 37162TIP3 H268061 8.564 10.924 9.058 0.2475 0.5300 0.7024 37163TIP3 OH268062 11.698 5.347 10.437 0.0138 0.0461 0.0046 37163TIP3 H168063 11.693 5.312 10.348 -1.7349 1.4050 -0.5148 37163TIP3 H268064 11.791 5.353 10.456 0.4310 -0.1028 -1.8230 37164TIP3 OH268065 3.355 8.632 9.481 -0.6339 -0.9031 0.5900 37164TIP3 H168066 3.286 8.580 9.440 -2.8691 0.6959 2.0328 37164TIP3 H268067 3.332 8.723 9.460 2.6397 -0.3154 -1.1375 37165TIP3 OH268068 8.291 9.884 11.330 -0.7037 -0.1422 -0.3261 37165TIP3 H168069 8.241 9.927 11.399 -1.1406 -0.9458 -0.1189 37165TIP3 H268070 8.381 9.883 11.361 -0.6049 1.0095 -0.5430 37166TIP3 OH268071 3.391 11.026 2.208 -0.7068 0.4871 -0.3811 37166TIP3 H168072 3.318 11.072 2.250 0.7695 0.8264 2.0100 37166TIP3 H268073 3.359 10.936 2.196 -1.9984 0.9731 -0.7371 37167TIP3 OH268074 0.961 4.519 2.912 -0.5914 0.5417 0.3805 37167TIP3 H168075 0.931 4.572 2.839 -1.7582 -0.1755 0.3061 37167TIP3 H268076 0.997 4.440 2.872 1.4724 1.3821 0.4718 37168TIP3 OH268077 5.165 6.836 1.917 -0.4088 0.3370 -0.1860 37168TIP3 H168078 5.120 6.754 1.899 0.4652 0.2294 -2.2731 37168TIP3 H268079 5.250 6.810 1.953 -0.6259 0.3891 0.3706 37169TIP3 OH268080 9.788 4.136 11.990 -0.4530 0.1294 0.6881 37169TIP3 H168081 9.796 4.040 11.987 1.0920 0.1566 2.2159 37169TIP3 H268082 9.840 4.166 11.915 -1.0832 -0.2199 0.1000 37170TIP3 OH268083 2.974 7.100 3.266 -0.3029 0.0126 -0.1589 37170TIP3 H168084 3.046 7.061 3.216 0.3913 -0.2787 1.0289 37170TIP3 H268085 3.012 7.118 3.351 -0.5182 3.5376 -0.6832 37171TIP3 OH268086 10.207 5.619 0.209 0.7571 -0.2609 0.2311 37171TIP3 H168087 10.288 5.569 0.212 1.4239 0.7468 -0.1242 37171TIP3 H268088 10.138 5.555 0.226 1.6440 -1.0772 0.8846 37172TIP3 OH268089 7.698 0.746 13.146 -0.3739 0.6677 -0.8558 37172TIP3 H168090 7.693 0.701 13.062 -1.0809 -1.2576 0.1584 37172TIP3 H268091 7.625 0.809 13.145 0.1295 1.2530 -1.9738 37173TIP3 OH268092 2.331 10.373 3.569 -0.1032 0.4072 -0.3015 37173TIP3 H168093 2.333 10.309 3.640 0.3401 0.6605 -0.0876 37173TIP3 H268094 2.391 10.442 3.596 -0.1870 0.6694 -0.7697 37174TIP3 OH268095 10.294 7.839 3.434 0.0163 -0.2592 0.2202 37174TIP3 H168096 10.307 7.860 3.527 -1.9352 1.6560 0.1448 37174TIP3 H268097 10.356 7.895 3.388 1.7123 -1.9564 0.3565 37175TIP3 OH268098 10.047 7.330 12.106 -0.0723 -0.2583 0.3734 37175TIP3 H168099 10.137 7.331 12.138 -0.0101 2.0255 0.3234 37175TIP3 H268100 10.048 7.390 12.031 -1.7585 0.3454 0.7939 37176TIP3 OH268101 3.243 3.610 0.426 -0.2629 -0.1384 -0.3853 37176TIP3 H168102 3.171 3.655 0.383 -1.0950 -2.0752 -1.1343 37176TIP3 H268103 3.285 3.559 0.356 0.6070 -0.5488 0.4146 37177TIP3 OH268104 3.891 8.141 2.121 -0.2598 -0.6949 0.0627 37177TIP3 H168105 3.841 8.074 2.074 0.7068 -1.7743 0.5153 37177TIP3 H268106 3.872 8.123 2.214 0.8601 -1.0595 0.2362 37178TIP3 OH268107 9.440 9.633 8.616 0.5460 -0.3445 0.0776 37178TIP3 H168108 9.396 9.718 8.619 1.8695 0.5074 -2.1791 37178TIP3 H268109 9.376 9.574 8.576 0.9471 0.6052 -2.1042 37179TIP3 OH268110 0.723 4.039 9.526 0.3168 0.9531 -0.3564 37179TIP3 H168111 0.718 3.980 9.601 -0.8708 0.2305 -0.9559 37179TIP3 H268112 0.812 4.028 9.492 -0.4922 -2.3318 -1.8059 37180TIP3 OH268113 2.778 7.484 12.262 0.1677 0.4715 -0.2794 37180TIP3 H168114 2.776 7.391 12.241 -0.3073 -0.0405 1.8130 37180TIP3 H268115 2.695 7.518 12.227 -0.4214 -0.2495 0.3810 37181TIP3 OH268116 8.690 4.273 12.448 0.0124 -0.3699 -0.0079 37181TIP3 H168117 8.707 4.184 12.419 1.3536 -0.1242 -0.0469 37181TIP3 H268118 8.662 4.265 12.539 0.7467 -0.7847 0.1823 37182TIP3 OH268119 1.520 7.139 2.173 -0.1899 -0.3908 -0.0484 37182TIP3 H168120 1.607 7.174 2.192 -0.4896 -1.0670 3.1676 37182TIP3 H268121 1.532 7.081 2.098 1.5216 1.6500 -1.4471 37183TIP3 OH268122 4.337 9.946 4.122 -0.4747 -0.5706 0.4014 37183TIP3 H168123 4.304 9.915 4.206 0.1526 1.0036 1.2629 37183TIP3 H268124 4.426 9.910 4.116 -0.0665 0.3149 0.9964 37184TIP3 OH268125 4.052 4.560 4.763 -0.4790 0.1303 0.1134 37184TIP3 H168126 4.127 4.518 4.806 -0.3996 -2.1412 -2.0065 37184TIP3 H268127 4.042 4.644 4.808 2.2870 -0.2030 1.5521 37185TIP3 OH268128 8.830 5.609 2.654 0.0139 -0.0481 -0.1879 37185TIP3 H168129 8.909 5.557 2.640 -0.4160 -0.7508 -0.0697 37185TIP3 H268130 8.808 5.644 2.568 -0.1312 -0.7162 -0.4287 37186TIP3 OH268131 9.667 8.712 12.903 -0.8196 -0.3330 -0.0181 37186TIP3 H168132 9.656 8.779 12.836 -1.5996 -0.8396 -0.4119 37186TIP3 H268133 9.755 8.727 12.938 -1.1482 1.1717 0.2222 37187TIP3 OH268134 2.018 1.038 12.908 -0.1329 0.7933 0.1408 37187TIP3 H168135 2.113 1.028 12.912 -0.0093 1.2447 -1.1968 37187TIP3 H268136 2.002 1.078 12.823 -1.7070 -1.8075 -0.9153 37188TIP3 OH268137 5.240 2.393 8.324 0.1704 -0.1660 -0.1261 37188TIP3 H168138 5.320 2.422 8.279 -0.2078 -1.4388 -1.7378 37188TIP3 H268139 5.171 2.406 8.259 -1.0714 1.4247 1.4340 37189TIP3 OH268140 5.796 0.497 1.611 0.1261 -0.0103 0.6515 37189TIP3 H168141 5.878 0.449 1.603 -0.1397 -0.2120 -1.4836 37189TIP3 H268142 5.768 0.483 1.702 0.8762 -2.5362 0.5542 37190TIP3 OH268143 1.156 0.803 4.172 -1.1550 0.2322 -0.0442 37190TIP3 H168144 1.182 0.711 4.175 -1.3561 0.1557 2.9126 37190TIP3 H268145 1.237 0.851 4.159 -0.8618 -0.3178 -0.2593 37191TIP3 OH268146 11.733 10.440 12.350 -0.1885 -0.2222 0.0124 37191TIP3 H168147 11.719 10.535 12.351 -1.1864 -0.2981 3.2716 37191TIP3 H268148 11.648 10.404 12.324 -0.1728 -0.2626 0.0180 37192TIP3 OH268149 5.118 5.663 2.717 -0.1215 0.7636 0.2722 37192TIP3 H168150 5.057 5.734 2.738 -1.6626 -0.6265 0.7147 37192TIP3 H268151 5.123 5.662 2.622 -1.6758 0.2207 0.1731 37193TIP3 OH268152 3.640 4.315 5.584 0.1066 0.3179 0.1357 37193TIP3 H168153 3.613 4.353 5.500 1.4133 -0.9566 -0.8951 37193TIP3 H268154 3.567 4.259 5.609 0.1447 -0.1403 -0.7199 37194TIP3 OH268155 5.051 9.624 12.036 -0.0250 -0.0370 1.0182 37194TIP3 H168156 5.116 9.604 11.969 0.5732 1.7445 0.9968 37194TIP3 H268157 4.991 9.550 12.035 0.4334 -0.4284 -0.9103 37195TIP3 OH268158 8.089 7.079 2.199 -0.7909 0.1627 -0.9096 37195TIP3 H168159 8.079 7.040 2.112 -1.0742 -0.4565 -0.6046 37195TIP3 H268160 8.166 7.134 2.192 -0.2247 -0.6581 -1.2795 37196TIP3 OH268161 5.919 5.583 3.149 0.3228 0.2692 -0.2526 37196TIP3 H168162 5.826 5.558 3.147 1.0566 -3.5995 2.4661 37196TIP3 H268163 5.935 5.608 3.240 2.0865 0.1335 -0.5051 37197TIP3 OH268164 1.140 8.112 9.320 -0.0247 -0.0556 0.0554 37197TIP3 H168165 1.100 8.183 9.269 1.8972 1.2989 0.3455 37197TIP3 H268166 1.183 8.058 9.254 -1.3262 -0.9035 -0.1457 37198TIP3 OH268167 5.084 6.767 0.519 0.3733 0.4351 -0.0950 37198TIP3 H168168 5.114 6.676 0.524 -0.5792 -0.0286 -1.7260 37198TIP3 H268169 5.001 6.767 0.566 1.6448 1.1481 2.2880 37199TIP3 OH268170 6.109 2.738 1.819 -0.0203 -0.3980 0.0179 37199TIP3 H168171 6.192 2.752 1.772 0.4822 -2.0890 0.3381 37199TIP3 H268172 6.044 2.784 1.766 1.2144 1.7603 0.2361 37200TIP3 OH268173 2.579 4.371 11.319 -0.5821 0.0518 -0.0743 37200TIP3 H168174 2.548 4.457 11.346 -0.9605 -0.4950 1.2584 37200TIP3 H268175 2.675 4.377 11.324 -0.6186 0.2997 0.2769 37201TIP3 OH268176 10.785 5.315 0.835 0.1302 0.1971 -0.1935 37201TIP3 H168177 10.739 5.260 0.772 1.2459 -1.2963 0.2256 37201TIP3 H268178 10.743 5.401 0.828 -0.0241 -0.0205 -2.6682 37202TIP3 OH268179 2.958 4.297 2.517 0.0524 0.0586 0.1558 37202TIP3 H168180 2.987 4.377 2.562 -1.0456 -0.1964 1.3819 37202TIP3 H268181 2.937 4.326 2.428 0.1511 1.0362 0.4377 37203TIP3 OH268182 7.730 3.325 10.081 -0.3850 -0.0604 0.4902 37203TIP3 H168183 7.754 3.233 10.089 1.2867 0.3078 -0.0713 37203TIP3 H268184 7.761 3.351 9.995 -2.9264 0.4730 -0.3660 37204TIP3 OH268185 1.905 1.450 4.280 -0.3696 -0.5164 -0.1208 37204TIP3 H168186 1.828 1.466 4.334 -0.2833 -2.5946 0.7134 37204TIP3 H268187 1.967 1.408 4.338 0.8005 -0.3127 -1.1801 37205TIP3 OH268188 1.772 9.570 10.688 -0.0868 -0.8176 -0.4469 37205TIP3 H168189 1.859 9.608 10.677 0.6760 -2.1952 0.5162 37205TIP3 H268190 1.780 9.482 10.650 -1.5684 -0.3596 -1.9065 37206TIP3 OH268191 10.848 5.737 0.510 0.0476 -0.0998 -0.2367 37206TIP3 H168192 10.774 5.677 0.501 0.7486 -0.8666 -1.1540 37206TIP3 H268193 10.819 5.801 0.575 -0.6492 -1.5353 0.9353 37207TIP3 OH268194 6.370 11.104 8.732 -0.0724 0.6773 0.4331 37207TIP3 H168195 6.315 11.179 8.710 0.5975 0.7555 -1.0990 37207TIP3 H268196 6.445 11.111 8.674 -0.3406 -1.5803 -0.2998 37208TIP3 OH268197 3.731 2.520 11.397 -0.1471 0.1273 0.8173 37208TIP3 H168198 3.655 2.576 11.414 -0.2349 0.5833 -0.8625 37208TIP3 H268199 3.806 2.575 11.418 -0.2532 0.6128 -0.0186 37209TIP3 OH268200 8.146 9.729 9.072 -0.3362 0.2727 -0.1500 37209TIP3 H168201 8.231 9.743 9.114 -1.4043 -0.7486 2.5635 37209TIP3 H268202 8.162 9.660 9.008 1.0219 0.5801 -0.1692 37210TIP3 OH268203 3.344 1.915 4.477 -0.8475 -0.1129 0.7024 37210TIP3 H168204 3.271 1.855 4.489 -0.6047 -0.5148 0.2123 37210TIP3 H268205 3.317 1.972 4.405 0.5688 -2.3022 -1.7154 37211TIP3 OH268206 5.704 11.433 12.364 -0.4819 0.2368 -0.5270 37211TIP3 H168207 5.799 11.426 12.372 -0.4050 1.8081 0.2256 37211TIP3 H268208 5.684 11.385 12.283 1.0423 0.5539 -1.1419 37212TIP3 OH268209 5.810 1.468 0.825 0.1154 0.0280 -0.2683 37212TIP3 H168210 5.716 1.475 0.843 -0.2271 -1.2356 -1.4401 37212TIP3 H268211 5.816 1.441 0.734 1.5411 -1.9562 0.3424 37213TIP3 OH268212 2.566 4.879 0.447 0.7009 -0.4946 -0.1703 37213TIP3 H168213 2.597 4.884 0.538 2.7329 0.6450 -0.8578 37213TIP3 H268214 2.481 4.923 0.449 0.7090 -0.4847 1.1747 37214TIP3 OH268215 9.468 1.377 11.358 0.3514 0.1860 0.0991 37214TIP3 H168216 9.435 1.287 11.359 0.0161 0.2732 -1.2062 37214TIP3 H268217 9.392 1.430 11.335 0.8806 0.6389 -0.6397 37215TIP3 OH268218 2.314 5.722 10.443 0.3555 -0.2021 -0.3667 37215TIP3 H168219 2.327 5.628 10.453 -0.4205 -0.6072 -2.5178 37215TIP3 H268220 2.229 5.739 10.484 0.5585 -0.4066 0.1434 37216TIP3 OH268221 6.437 9.759 4.417 -0.5633 -0.0178 -0.2478 37216TIP3 H168222 6.355 9.779 4.372 -0.4902 0.7393 -0.0639 37216TIP3 H268223 6.502 9.817 4.377 -0.0563 -0.7832 -0.5631 37217TIP3 OH268224 10.240 4.119 0.075 -0.0346 -0.2703 -0.5748 37217TIP3 H168225 10.289 4.123 0.157 -0.3072 0.3869 -0.4338 37217TIP3 H268226 10.269 4.038 0.033 -1.4116 -1.7027 1.1035 37218TIP3 OH268227 3.014 4.419 0.061 -0.4204 -0.3843 -0.3327 37218TIP3 H168228 3.084 4.484 0.051 -0.9623 0.2588 -0.0206 37218TIP3 H268229 3.053 4.337 0.029 -0.3922 0.4914 -2.6962 37219TIP3 OH268230 10.008 10.364 9.023 0.0214 -0.3668 0.0608 37219TIP3 H168231 10.057 10.341 9.102 1.9610 1.5471 -0.5102 37219TIP3 H268232 9.931 10.411 9.055 0.1981 -0.5967 0.8430 37220TIP3 OH268233 4.960 9.117 9.397 -0.4964 0.1094 0.3143 37220TIP3 H168234 4.873 9.078 9.405 0.1053 -1.3500 -0.0352 37220TIP3 H268235 4.945 9.198 9.348 -1.6104 -0.3229 -0.0969 37221TIP3 OH268236 5.948 6.301 3.693 -0.0403 0.3339 0.2097 37221TIP3 H168237 5.934 6.323 3.785 -0.5555 -0.9098 0.4534 37221TIP3 H268238 6.004 6.371 3.660 -0.6707 1.3487 1.1995 37222TIP3 OH268239 2.615 1.878 9.507 -0.2496 0.0487 0.3206 37222TIP3 H168240 2.676 1.936 9.552 -0.7692 2.4980 -1.9229 37222TIP3 H268241 2.544 1.864 9.570 0.1591 1.3948 1.1066 37223TIP3 OH268242 2.214 0.611 9.109 0.2416 0.2824 -0.0135 37223TIP3 H168243 2.225 0.602 9.014 2.7474 1.9504 0.0436 37223TIP3 H268244 2.241 0.700 9.129 -1.3423 0.3616 2.1770 37224TIP3 OH268245 8.162 1.714 0.792 -0.1155 -0.0924 0.7113 37224TIP3 H168246 8.237 1.685 0.739 0.0735 -1.0413 1.4701 37224TIP3 H268247 8.087 1.668 0.754 -0.3336 0.8732 -0.0612 37225TIP3 OH268248 9.375 0.466 2.182 0.6463 -0.8515 0.2275 37225TIP3 H168249 9.429 0.460 2.103 0.5870 0.0110 0.1065 37225TIP3 H268250 9.424 0.418 2.249 0.9303 -1.1756 -0.2101 37226TIP3 OH268251 9.852 3.849 0.662 0.0480 0.8798 -0.4742 37226TIP3 H168252 9.811 3.809 0.586 -0.8167 1.1715 -0.1812 37226TIP3 H268253 9.854 3.779 0.728 -1.1306 1.1803 -0.0836 37227TIP3 OH268254 0.248 6.129 10.746 0.7381 0.0461 -0.6262 37227TIP3 H168255 0.281 6.078 10.820 0.4976 -0.1399 -0.6448 37227TIP3 H268256 0.252 6.069 10.672 1.0241 0.2478 -0.7757 37228TIP3 OH268257 4.565 8.669 10.176 0.0760 -0.0272 -0.0991 37228TIP3 H168258 4.507 8.746 10.177 0.8822 0.6218 1.9472 37228TIP3 H268259 4.540 8.620 10.253 1.7817 -0.0831 0.4509 37229TIP3 OH268260 4.454 8.216 9.158 0.4304 0.0583 0.0800 37229TIP3 H168261 4.461 8.163 9.238 1.9434 -0.9895 -0.7122 37229TIP3 H268262 4.544 8.242 9.138 0.0738 0.3327 -1.2653 37230TIP3 OH268263 1.423 1.636 10.739 0.2537 0.0461 0.0853 37230TIP3 H168264 1.503 1.671 10.776 0.7023 -0.5401 -0.3164 37230TIP3 H268265 1.395 1.569 10.802 1.0750 -1.0268 -0.6596 37231TIP3 OH268266 8.940 5.845 0.235 -0.0033 0.2659 -0.1914 37231TIP3 H168267 8.859 5.891 0.257 0.5060 1.5969 -0.9895 37231TIP3 H268268 8.976 5.894 0.161 2.3607 0.6792 1.1488 37232TIP3 OH268269 7.543 9.026 3.359 0.1508 -0.4323 -0.1472 37232TIP3 H168270 7.608 8.993 3.296 1.3948 -2.1618 1.8802 37232TIP3 H268271 7.487 8.950 3.377 -0.3306 0.0952 0.6432 37233TIP3 OH268272 5.846 2.045 3.304 0.1063 -0.0983 0.7499 37233TIP3 H168273 5.785 2.049 3.378 1.1410 -1.7835 1.7485 37233TIP3 H268274 5.865 1.952 3.294 1.1512 0.2415 -0.6971 37234TIP3 OH268275 4.205 1.523 1.675 -0.0705 -0.0432 -0.4873 37234TIP3 H168276 4.119 1.489 1.699 -0.2088 -0.5581 -1.6056 37234TIP3 H268277 4.247 1.545 1.758 -0.5678 -1.5521 0.2046 37235TIP3 OH268278 8.830 6.368 3.042 -0.1892 -0.0881 -0.1560 37235TIP3 H168279 8.771 6.411 3.104 0.7926 0.6342 0.2906 37235TIP3 H268280 8.893 6.435 3.017 -0.5764 -0.3421 -1.9871 37236TIP3 OH268281 4.822 5.061 12.237 0.0198 -0.0881 -0.0608 37236TIP3 H168282 4.915 5.042 12.252 0.4019 1.6505 -0.0136 37236TIP3 H268283 4.777 4.981 12.265 1.4939 -1.0053 -0.1685 37237TIP3 OH268284 10.949 9.226 8.919 -0.2899 -0.4412 0.0088 37237TIP3 H168285 11.017 9.252 8.981 -0.1507 -0.1485 -0.2654 37237TIP3 H268286 10.878 9.194 8.975 1.1594 -3.5833 0.2397 37238TIP3 OH268287 3.741 5.161 10.121 -0.2581 -0.3785 -0.1347 37238TIP3 H168288 3.792 5.117 10.189 -0.1551 -1.2342 -0.7518 37238TIP3 H268289 3.690 5.091 10.080 0.1102 0.0139 -1.3129 37239TIP3 OH268290 0.897 4.791 11.062 0.5058 -0.3804 0.3646 37239TIP3 H168291 0.826 4.741 11.023 0.5268 0.6415 -1.0631 37239TIP3 H268292 0.860 4.879 11.074 1.3775 0.0343 0.0581 37240TIP3 OH268293 3.156 4.167 8.531 -0.4582 -0.7980 0.4771 37240TIP3 H168294 3.089 4.146 8.596 -0.4385 0.5081 0.9516 37240TIP3 H268295 3.224 4.212 8.580 -0.8685 1.0724 -0.5594 37241TIP3 OH268296 4.964 7.751 12.494 0.0201 -0.5271 0.0393 37241TIP3 H168297 4.956 7.662 12.526 0.0503 -0.3934 0.4225 37241TIP3 H268298 4.998 7.742 12.404 1.5743 -0.8420 0.6236 37242TIP3 OH268299 5.177 10.480 10.157 -0.0517 0.2240 -0.5310 37242TIP3 H168300 5.183 10.430 10.075 -0.9650 -0.3815 -0.2469 37242TIP3 H268301 5.236 10.554 10.144 0.3708 -0.2548 -1.4573 37243TIP3 OH268302 8.739 0.869 12.577 -0.3534 -0.1569 -0.2444 37243TIP3 H168303 8.707 0.857 12.488 -1.5956 -0.0038 0.1646 37243TIP3 H268304 8.829 0.901 12.566 -0.2334 -0.8466 -1.4225 37244TIP3 OH268305 4.040 11.053 12.241 -0.3038 0.5417 -0.2290 37244TIP3 H168306 3.995 11.123 12.289 -0.1083 0.3482 0.2401 37244TIP3 H268307 4.092 11.008 12.307 0.5231 0.7076 -0.7484 37245TIP3 OH268308 7.298 1.973 3.768 -0.6320 0.4098 0.6524 37245TIP3 H168309 7.306 1.889 3.814 -0.2149 0.4400 0.6402 37245TIP3 H268310 7.204 1.988 3.762 -0.7064 0.0258 0.8087 37246TIP3 OH268311 5.487 8.486 10.028 -0.0034 0.1556 0.3720 37246TIP3 H168312 5.544 8.526 10.093 0.3105 2.0545 -0.9700 37246TIP3 H268313 5.486 8.549 9.956 -0.0946 -1.9907 -1.5924 37247TIP3 OH268314 5.800 7.544 2.583 0.0462 -0.3094 -0.0701 37247TIP3 H168315 5.831 7.556 2.673 0.3874 -1.5959 0.0109 37247TIP3 H268316 5.802 7.631 2.545 0.7218 0.1263 0.9158 37248TIP3 OH268317 5.020 11.755 2.786 0.1933 0.6772 -0.0710 37248TIP3 H168318 4.992 11.743 2.695 -0.3374 2.0241 -0.0975 37248TIP3 H268319 5.010 11.848 2.802 -0.1122 0.3905 1.5054 37249TIP3 OH268320 1.835 1.382 12.158 0.2105 -0.3770 0.4827 37249TIP3 H168321 1.910 1.327 12.137 -0.2388 -0.2559 -1.6120 37249TIP3 H268322 1.762 1.321 12.167 0.1090 -0.3005 0.1866 37250TIP3 OH268323 9.242 1.472 0.469 -0.5805 -0.3465 -0.0394 37250TIP3 H168324 9.178 1.529 0.428 -0.7099 -1.4009 -1.3682 37250TIP3 H268325 9.190 1.410 0.521 -0.6646 -1.2281 -1.1510 37251TIP3 OH268326 3.316 9.743 11.492 0.4452 0.0941 0.3302 37251TIP3 H168327 3.232 9.696 11.497 -0.6774 1.8393 -1.0536 37251TIP3 H268328 3.323 9.789 11.576 -0.8488 1.2653 -0.1707 37252TIP3 OH268329 1.143 6.742 11.485 0.0234 0.4048 -0.3007 37252TIP3 H168330 1.096 6.664 11.515 -1.0621 1.4053 0.7106 37252TIP3 H268331 1.183 6.716 11.402 -0.9559 -0.9935 -0.3660 37253TIP3 OH268332 9.855 10.809 1.224 -0.5070 -0.0225 0.2700 37253TIP3 H168333 9.785 10.804 1.158 0.0854 -1.0921 -0.3038 37253TIP3 H268334 9.927 10.759 1.186 -0.5875 -1.7952 2.2844 37254TIP3 OH268335 3.954 4.997 4.118 0.0770 -0.2011 -0.1988 37254TIP3 H168336 3.913 4.958 4.195 1.1567 0.0796 0.5437 37254TIP3 H268337 3.964 4.925 4.056 1.2895 -0.9614 0.8285 37255TIP3 OH268338 5.410 8.940 4.539 -0.2130 0.2060 0.4894 37255TIP3 H168339 5.423 8.886 4.461 -0.1327 -1.2458 1.4684 37255TIP3 H268340 5.491 8.929 4.589 -0.8343 -0.0876 1.4632 37256TIP3 OH268341 3.628 6.332 3.272 0.0897 -0.5252 -0.2830 37256TIP3 H168342 3.537 6.359 3.277 0.1587 -0.3393 0.0018 37256TIP3 H268343 3.631 6.249 3.319 -0.0650 -0.8887 -0.9011 37257TIP3 OH268344 4.339 6.362 4.193 0.1948 1.0438 -0.6584 37257TIP3 H168345 4.423 6.332 4.157 -0.7509 -0.6747 -1.5300 37257TIP3 H268346 4.277 6.293 4.169 -0.8143 0.5137 2.9715 37258TIP3 OH268347 1.180 10.017 4.562 0.3237 0.1067 -0.0270 37258TIP3 H168348 1.218 10.092 4.606 1.5661 0.0471 -0.9348 37258TIP3 H268349 1.254 9.959 4.543 -0.5916 -1.3406 0.6035 37259TIP3 OH268350 7.681 1.688 12.160 0.1193 -0.1274 -0.1952 37259TIP3 H168351 7.766 1.659 12.192 -0.5735 -1.0590 0.8838 37259TIP3 H268352 7.649 1.747 12.228 0.0326 0.4917 -0.7593 37260TIP3 OH268353 7.249 8.652 3.316 0.1106 -0.6874 -0.2785 37260TIP3 H168354 7.327 8.638 3.262 -0.8229 -0.8837 -1.6502 37260TIP3 H268355 7.177 8.656 3.253 -0.7282 2.0734 0.7052 37261TIP3 OH268356 0.681 11.164 1.603 -0.0628 0.0784 -0.1896 37261TIP3 H168357 0.603 11.210 1.571 -0.9602 -1.3164 -0.0888 37261TIP3 H268358 0.665 11.149 1.696 -0.0503 -0.8887 -0.3256 37262TIP3 OH268359 2.007 7.421 11.550 -0.1223 0.4252 0.5294 37262TIP3 H168360 1.975 7.333 11.533 -0.2033 0.3951 0.8243 37262TIP3 H268361 1.943 7.478 11.508 0.7998 0.3272 -1.0907 37263TIP3 OH268362 11.621 10.708 8.436 0.2134 -0.8818 -0.3217 37263TIP3 H168363 11.606 10.726 8.529 1.3043 -0.9227 -0.1180 37263TIP3 H268364 11.536 10.722 8.395 0.0306 0.5438 0.4672 37264TIP3 OH268365 7.166 0.205 3.447 0.1325 -0.1076 -0.2779 37264TIP3 H168366 7.122 0.226 3.364 -0.1897 0.0528 -0.0689 37264TIP3 H268367 7.176 0.109 3.445 -0.4294 -0.1708 -0.2287 37265TIP3 OH268368 7.195 7.998 11.775 -0.7513 -0.5844 -0.5208 37265TIP3 H168369 7.143 8.033 11.848 0.7518 -2.7304 1.7778 37265TIP3 H268370 7.154 7.914 11.754 1.1846 -1.9915 0.8733 37266TIP3 OH268371 2.235 9.026 4.262 -0.4086 0.0132 0.3162 37266TIP3 H168372 2.200 9.082 4.193 -1.8978 -0.3544 0.7388 37266TIP3 H268373 2.284 8.958 4.214 -0.2932 0.5151 -0.2960 37267TIP3 OH268374 9.961 3.383 2.769 0.1758 -0.4995 0.1202 37267TIP3 H168375 9.902 3.391 2.844 0.8960 -1.3252 0.7915 37267TIP3 H268376 10.022 3.456 2.778 -2.1462 1.9047 -1.9423 37268TIP3 OH268377 11.544 1.721 0.370 -0.0217 -0.9845 -0.6182 37268TIP3 H168378 11.461 1.678 0.389 -0.3357 0.1469 0.6974 37268TIP3 H268379 11.551 1.791 0.434 0.8729 0.4063 -2.1396 37269TIP3 OH268380 11.003 11.138 12.430 -0.0937 -0.3024 0.1346 37269TIP3 H168381 10.922 11.189 12.435 0.0257 -0.1320 0.3272 37269TIP3 H268382 11.020 11.130 12.336 -0.6130 -0.7846 0.0748 37270TIP3 OH268383 11.151 0.933 4.095 -0.0707 -0.1427 -0.1773 37270TIP3 H168384 11.237 0.959 4.062 -0.2113 0.8558 0.2085 37270TIP3 H268385 11.105 0.901 4.017 -0.4847 2.4224 -1.0797 37271TIP3 OH268386 5.902 7.145 10.743 0.7916 0.4953 -0.4721 37271TIP3 H168387 5.870 7.071 10.793 -2.3744 1.2987 -1.1089 37271TIP3 H268388 5.997 7.132 10.740 0.7240 -1.6385 2.3081 37272TIP3 OH268389 9.514 6.676 0.188 -0.1653 -0.3744 -0.2832 37272TIP3 H168390 9.437 6.637 0.229 -0.4875 0.3873 -0.1565 37272TIP3 H268391 9.572 6.601 0.172 -0.2252 -0.7491 1.1298 37273TIP3 OH268392 0.916 2.623 0.895 -0.0197 0.7028 -0.4908 37273TIP3 H168393 0.843 2.594 0.949 -0.0836 1.1646 -0.3191 37273TIP3 H268394 0.972 2.546 0.886 -0.2372 0.5006 -0.1388 37274TIP3 OH268395 8.394 2.655 4.581 0.4176 -0.1983 0.1643 37274TIP3 H168396 8.317 2.693 4.624 0.0678 -0.3819 -0.2949 37274TIP3 H268397 8.417 2.717 4.513 1.8924 0.8545 1.5407 37275TIP3 OH268398 11.251 4.026 11.765 -0.2673 -0.4273 -0.3458 37275TIP3 H168399 11.245 4.053 11.673 -2.0584 0.4474 -0.0168 37275TIP3 H268400 11.335 4.060 11.795 0.6234 -1.2206 -1.7820 37276TIP3 OH268401 11.191 9.127 11.031 -0.1351 -0.4725 0.0141 37276TIP3 H168402 11.189 9.088 11.118 1.6586 -1.0531 -0.1544 37276TIP3 H268403 11.211 9.054 10.972 -0.0200 0.1318 -0.7206 37277TIP3 OH268404 2.597 0.111 8.934 0.3467 -0.1850 0.0254 37277TIP3 H168405 2.658 0.060 8.881 1.0138 0.3773 0.2428 37277TIP3 H268406 2.551 0.166 8.870 -0.6079 -1.2618 -0.2483 37278TIP3 OH268407 10.037 2.436 11.868 0.3870 -0.4527 -0.1698 37278TIP3 H168408 9.959 2.465 11.915 -0.4653 2.0045 -2.8201 37278TIP3 H268409 10.019 2.344 11.848 -0.8026 -0.5509 1.1612 37279TIP3 OH268410 10.943 8.042 4.377 -0.0085 -0.0583 -0.2405 37279TIP3 H168411 10.855 8.032 4.412 -0.2147 0.4412 -0.6093 37279TIP3 H268412 10.941 7.999 4.292 0.2895 -0.6245 0.0317 37280TIP3 OH268413 7.676 0.825 3.867 0.2843 -0.4056 0.1182 37280TIP3 H168414 7.717 0.906 3.836 -2.8439 1.0948 -0.5799 37280TIP3 H268415 7.661 0.773 3.788 -0.0351 -0.4559 0.2086 37281TIP3 OH268416 7.160 4.397 4.290 -0.6610 -0.6315 -0.3555 37281TIP3 H168417 7.106 4.323 4.261 -0.9778 -0.5365 -0.0126 37281TIP3 H268418 7.098 4.469 4.301 -0.3118 -0.2234 -0.9777 37282TIP3 OH268419 7.583 5.479 9.942 0.4957 -0.1828 -0.9811 37282TIP3 H168420 7.603 5.386 9.933 -0.9281 -0.5586 -0.3906 37282TIP3 H268421 7.562 5.490 10.034 1.2596 0.8720 -0.9083 37283TIP3 OH268422 9.902 6.034 10.458 0.3823 -0.1065 0.4388 37283TIP3 H168423 9.988 6.057 10.495 0.6865 -0.8245 0.2004 37283TIP3 H268424 9.907 6.060 10.366 0.1760 0.2680 0.5309 37284TIP3 OH268425 3.546 2.039 13.129 0.2957 -0.4965 0.0997 37284TIP3 H168426 3.637 2.047 13.098 0.0870 0.1650 -0.3619 37284TIP3 H268427 3.549 2.074 13.218 0.5196 -0.5908 0.1307 37285TIP3 OH268428 3.875 1.637 8.400 0.0964 -0.3689 0.4120 37285TIP3 H168429 3.962 1.634 8.361 -0.9462 -0.4946 -2.1427 37285TIP3 H268430 3.816 1.655 8.326 -2.3144 -2.9345 1.4846 37286TIP3 OH268431 4.976 1.003 3.507 0.2017 0.2038 0.7520 37286TIP3 H168432 4.893 0.987 3.462 -0.5231 -1.3590 2.4904 37286TIP3 H268433 5.043 0.980 3.443 -0.7764 -2.3035 0.4826 37287TIP3 OH268434 11.297 9.036 10.144 0.0855 0.1654 0.4214 37287TIP3 H168435 11.363 9.103 10.128 -0.7984 0.8606 -0.4811 37287TIP3 H268436 11.251 9.027 10.060 0.3149 -1.7436 0.4494 37288TIP3 OH268437 2.908 0.160 11.482 0.4202 0.3697 0.2795 37288TIP3 H168438 2.904 0.104 11.560 0.9849 0.4179 0.3467 37288TIP3 H268439 2.938 0.245 11.516 -1.1577 0.9469 0.3033 37289TIP3 OH268440 3.750 4.207 0.322 0.3682 0.5883 -0.2871 37289TIP3 H168441 3.720 4.149 0.393 -0.0174 1.3940 0.2314 37289TIP3 H268442 3.780 4.286 0.367 -0.9201 1.5624 -1.0630 37290TIP3 OH268443 11.194 4.311 12.408 -0.0194 -0.2572 -0.5904 37290TIP3 H168444 11.171 4.258 12.332 -1.3996 -1.1301 0.4017 37290TIP3 H268445 11.165 4.259 12.484 -0.0147 1.2309 0.4749 37291TIP3 OH268446 0.520 6.938 4.088 -0.0538 -0.1456 -0.3279 37291TIP3 H168447 0.561 6.870 4.034 -1.1077 -1.3621 0.3326 37291TIP3 H268448 0.451 6.892 4.135 -0.9539 1.4495 -0.0107 37292TIP3 OH268449 6.004 7.709 11.946 0.2834 -0.2280 -0.4218 37292TIP3 H168450 6.018 7.790 11.897 -0.4094 0.1155 -0.0795 37292TIP3 H268451 5.992 7.642 11.879 -2.2135 0.4982 -0.8177 37293TIP3 OH268452 3.373 9.574 1.557 0.1596 0.0218 -0.5664 37293TIP3 H168453 3.427 9.496 1.545 -0.2656 -0.8694 2.4761 37293TIP3 H268454 3.432 9.639 1.595 -0.3239 -0.2133 0.6555 37294TIP3 OH268455 9.290 9.573 2.514 -0.0051 -0.0383 0.0310 37294TIP3 H168456 9.279 9.650 2.570 0.0786 -0.3663 0.5040 37294TIP3 H268457 9.341 9.605 2.439 -1.1556 0.6815 -0.4606 37295TIP3 OH268458 5.725 6.584 10.829 0.6620 -0.8945 -0.6417 37295TIP3 H168459 5.803 6.534 10.805 1.1209 -0.3084 -0.3612 37295TIP3 H268460 5.704 6.634 10.750 1.1139 -0.3484 -0.4199 37296TIP3 OH268461 5.209 0.133 8.632 0.1722 0.3703 -0.1100 37296TIP3 H168462 5.155 0.169 8.702 0.0312 0.7842 -0.4284 37296TIP3 H268463 5.152 0.132 8.556 0.2170 -0.4080 -0.1419 37297TIP3 OH268464 8.730 3.870 2.317 -0.6364 0.5816 0.1736 37297TIP3 H168465 8.658 3.846 2.258 -2.0508 1.4307 1.4551 37297TIP3 H268466 8.691 3.868 2.405 1.0221 0.6982 0.9580 37298TIP3 OH268467 3.188 11.234 3.312 0.2364 0.2571 0.0824 37298TIP3 H168468 3.260 11.267 3.259 0.8487 -0.8697 0.1912 37298TIP3 H268469 3.145 11.313 3.345 -1.0630 1.0673 -3.1978 37299TIP3 OH268470 4.632 4.164 1.072 -0.2449 -0.7621 0.1597 37299TIP3 H168471 4.718 4.133 1.045 0.5892 -0.4531 2.3033 37299TIP3 H268472 4.636 4.259 1.062 -0.8643 -0.8341 -1.0535 37300TIP3 OH268473 3.722 6.266 4.050 -0.4145 -0.3079 0.6050 37300TIP3 H168474 3.656 6.334 4.065 1.0960 1.7008 -1.2054 37300TIP3 H268475 3.739 6.269 3.956 0.2075 -2.8045 0.5596 37301TIP3 OH268476 5.939 4.195 13.105 -0.9589 -0.4078 0.2813 37301TIP3 H168477 5.905 4.217 13.192 1.9433 -0.2931 1.4980 37301TIP3 H268478 5.976 4.277 13.072 -1.3547 -0.6300 -0.7620 37302TIP3 OH268479 6.503 6.374 1.294 0.1579 -0.2024 0.1306 37302TIP3 H168480 6.505 6.391 1.200 -2.5445 -1.1593 -0.1897 37302TIP3 H268481 6.455 6.292 1.303 2.0900 -1.2337 2.2857 37303TIP3 OH268482 10.846 1.672 0.657 0.2181 0.2415 -0.2872 37303TIP3 H168483 10.795 1.624 0.722 0.2791 1.4135 0.6567 37303TIP3 H268484 10.781 1.702 0.593 -0.0166 0.1628 -0.0867 37304TIP3 OH268485 1.752 7.400 2.912 -0.2119 -0.1865 -0.3537 37304TIP3 H168486 1.832 7.349 2.906 0.9268 1.2558 1.4743 37304TIP3 H268487 1.765 7.473 2.852 0.1001 0.3667 0.3844 37305TIP3 OH268488 5.458 1.265 2.262 -0.7226 0.1964 0.6522 37305TIP3 H168489 5.506 1.322 2.202 -2.6664 0.9476 -0.2963 37305TIP3 H268490 5.506 1.270 2.345 -0.2947 2.4898 0.3213 37306TIP3 OH268491 2.033 11.282 11.055 -0.5328 -0.2578 0.0562 37306TIP3 H168492 1.948 11.323 11.036 -1.2284 -1.1299 1.2184 37306TIP3 H268493 2.080 11.349 11.105 -0.4351 0.3095 -0.7701 37307TIP3 OH268494 7.578 5.560 10.197 0.1896 -0.1948 0.0477 37307TIP3 H168495 7.638 5.501 10.242 0.1548 -0.8030 -0.6840 37307TIP3 H268496 7.511 5.581 10.262 -0.4890 -1.9628 -0.0329 37308TIP3 OH268497 6.494 2.328 9.543 -0.5344 0.1541 -0.2558 37308TIP3 H168498 6.498 2.258 9.479 -0.6967 0.2934 -0.4167 37308TIP3 H268499 6.570 2.313 9.600 -2.3292 -2.1065 1.7454 37309TIP3 OH268500 10.570 6.797 0.268 0.0811 0.3977 0.3101 37309TIP3 H168501 10.488 6.755 0.292 0.4249 -1.0038 -0.8466 37309TIP3 H268502 10.544 6.868 0.208 -0.4156 1.2277 1.4732 37310TIP3 OH268503 1.046 3.200 12.586 -1.0664 0.4645 -0.7368 37310TIP3 H168504 0.996 3.119 12.598 -1.4121 0.7226 -0.4086 37310TIP3 H268505 1.051 3.239 12.674 0.1643 0.1864 -0.6642 37311TIP3 OH268506 7.929 1.592 0.709 -0.3264 -0.3569 0.4818 37311TIP3 H168507 7.844 1.567 0.746 0.4927 -1.6141 1.6445 37311TIP3 H268508 7.955 1.516 0.657 -0.3078 0.3910 -0.6298 37312TIP3 OH268509 5.158 2.529 2.472 -0.3516 -0.3581 -0.0245 37312TIP3 H168510 5.123 2.599 2.417 -0.4956 0.1926 0.7332 37312TIP3 H268511 5.116 2.449 2.441 -0.1373 -0.1189 -0.9485 37313TIP3 OH268512 5.536 4.596 5.060 0.1980 -0.4363 -0.1683 37313TIP3 H168513 5.552 4.515 5.013 0.7628 -0.6658 0.4144 37313TIP3 H268514 5.617 4.614 5.107 -0.2681 -0.0849 0.5241 37314TIP3 OH268515 11.173 3.974 9.723 -0.0190 0.2652 -0.0530 37314TIP3 H168516 11.221 4.056 9.735 -0.1557 0.3243 0.1026 37314TIP3 H268517 11.198 3.944 9.636 0.6517 0.0577 0.2095 37315TIP3 OH268518 2.178 7.077 1.464 0.6015 0.2143 -0.3028 37315TIP3 H168519 2.251 7.048 1.410 -0.0857 0.6709 -1.5014 37315TIP3 H268520 2.149 6.997 1.508 2.7563 0.2754 1.4222 37316TIP3 OH268521 2.075 1.775 9.578 -0.1028 0.1025 -0.9495 37316TIP3 H168522 2.067 1.869 9.561 -0.2100 -0.1830 -2.5599 37316TIP3 H268523 2.004 1.735 9.528 1.6970 -1.0815 -2.6941 37317TIP3 OH268524 8.727 3.384 12.114 -0.3067 0.2294 -0.6630 37317TIP3 H168525 8.720 3.465 12.165 4.1969 1.9303 -2.2425 37317TIP3 H268526 8.785 3.328 12.166 0.8647 0.2470 -1.9019 37318TIP3 OH268527 1.933 7.827 2.122 0.1651 0.2737 -0.0972 37318TIP3 H168528 1.989 7.842 2.198 1.1445 0.0660 -0.7590 37318TIP3 H268529 1.847 7.806 2.159 0.3486 1.2249 0.9318 37319TIP3 OH268530 8.045 8.126 4.033 0.1451 0.0113 -0.4325 37319TIP3 H168531 8.020 8.208 4.076 -0.8514 -1.1182 1.2614 37319TIP3 H268532 8.138 8.115 4.056 -0.0191 0.1052 0.3225 37320TIP3 OH268533 3.349 0.526 3.615 -0.3188 -0.4891 1.1980 37320TIP3 H168534 3.395 0.607 3.592 1.6234 -2.2897 -1.9332 37320TIP3 H268535 3.294 0.550 3.689 1.6186 3.1840 1.6642 37321TIP3 OH268536 9.574 5.180 9.950 0.2880 0.1560 0.3423 37321TIP3 H168537 9.613 5.229 10.022 2.1906 0.3996 -0.7807 37321TIP3 H268538 9.636 5.109 9.933 -0.5381 -0.3779 -0.5372 37322TIP3 OH268539 7.205 9.405 3.400 -0.1903 0.1058 0.0486 37322TIP3 H168540 7.283 9.457 3.382 0.1950 -0.8634 -1.2425 37322TIP3 H268541 7.235 9.339 3.463 0.0595 -0.2488 -0.4248 37323TIP3 OH268542 -0.015 4.531 8.643 -0.0875 -0.1636 -0.1838 37323TIP3 H168543 0.056 4.534 8.708 -0.3567 -0.4044 0.1295 37323TIP3 H268544 -0.032 4.438 8.631 0.4734 -0.1471 -1.1810 37324TIP3 OH268545 1.908 6.684 3.483 0.2219 0.0874 -0.0784 37324TIP3 H168546 1.928 6.743 3.411 0.2939 0.4397 0.2310 37324TIP3 H268547 1.962 6.606 3.466 0.4046 0.2597 -0.2815 37325TIP3 OH268548 4.375 11.321 8.647 -0.5766 -0.2712 -0.3945 37325TIP3 H168549 4.317 11.316 8.723 1.3927 -2.0694 1.1114 37325TIP3 H268550 4.333 11.266 8.581 -1.5198 0.0368 -0.0703 37326TIP3 OH268551 0.577 10.555 4.292 -0.1078 -0.0679 0.5164 37326TIP3 H168552 0.593 10.642 4.255 3.2153 -0.5713 0.4670 37326TIP3 H268553 0.595 10.565 4.385 0.2780 -0.6618 0.5126 37327TIP3 OH268554 8.086 6.245 0.675 -0.4295 0.0127 -0.5169 37327TIP3 H168555 8.081 6.199 0.759 -0.6870 2.0715 0.6471 37327TIP3 H268556 8.171 6.220 0.638 0.3445 0.2447 1.0587 37328TIP3 OH268557 6.112 8.990 8.660 0.3304 0.4362 0.2806 37328TIP3 H168558 6.034 9.015 8.709 0.2360 -1.5022 1.1865 37328TIP3 H268559 6.083 8.918 8.603 0.8455 1.4937 -1.4112 37329TIP3 OH268560 1.112 7.091 2.793 -0.2891 0.2258 -0.6715 37329TIP3 H168561 1.192 7.144 2.790 0.0885 -0.3003 -0.1136 37329TIP3 H268562 1.041 7.154 2.784 0.1693 0.7637 -0.5498 37330TIP3 OH268563 5.208 2.118 2.657 -0.2837 -0.3028 -0.1373 37330TIP3 H168564 5.194 2.156 2.570 -2.7832 -0.2604 0.1991 37330TIP3 H268565 5.139 2.157 2.711 0.9723 -0.6304 1.7833 37331TIP3 OH268566 9.973 7.535 0.287 0.1766 -0.1815 0.2557 37331TIP3 H168567 9.990 7.598 0.217 -1.1636 -1.0765 -0.9254 37331TIP3 H268568 10.035 7.560 0.357 -1.5804 3.7071 0.7192 37332TIP3 OH268569 3.541 1.704 11.339 0.0349 -0.9472 -0.3014 37332TIP3 H168570 3.570 1.722 11.250 -0.0396 -0.9813 -0.3320 37332TIP3 H268571 3.520 1.610 11.339 -0.6719 -0.7913 -0.4465 37333TIP3 OH268572 1.209 5.106 0.121 -0.1793 0.4875 -0.5397 37333TIP3 H168573 1.161 5.176 0.076 -0.2902 0.8200 0.0894 37333TIP3 H268574 1.143 5.039 0.139 0.2871 -0.7754 -3.0032 37334TIP3 OH268575 5.974 11.699 1.441 1.0589 0.2496 0.3189 37334TIP3 H168576 5.893 11.699 1.492 0.1501 -2.5772 -0.9494 37334TIP3 H268577 5.946 11.688 1.350 2.8437 -1.4585 -0.0900 37335TIP3 OH268578 1.309 10.360 1.876 0.3317 -0.5645 0.6760 37335TIP3 H168579 1.247 10.341 1.947 -1.0008 0.7579 -0.0768 37335TIP3 H268580 1.277 10.308 1.802 0.0419 0.1863 0.2601 37336TIP3 OH268581 0.158 11.722 10.676 0.4523 0.0770 -0.1320 37336TIP3 H168582 0.221 11.789 10.649 -0.3225 1.0688 0.4783 37336TIP3 H268583 0.212 11.644 10.688 1.5478 0.8436 0.1459 37337TIP3 OH268584 9.750 11.274 12.559 0.3020 -0.3787 0.7071 37337TIP3 H168585 9.755 11.355 12.508 -0.8244 -0.4712 0.4332 37337TIP3 H268586 9.819 11.219 12.522 0.3904 0.0605 0.1971 37338TIP3 OH268587 4.298 3.731 1.886 -0.1959 -0.3030 -0.3614 37338TIP3 H168588 4.355 3.786 1.939 0.2140 0.1509 -1.2609 37338TIP3 H268589 4.249 3.679 1.950 0.5321 -0.0137 0.4475 37339TIP3 OH268590 4.827 1.741 7.837 -0.3153 0.4518 0.0126 37339TIP3 H168591 4.918 1.721 7.817 -0.3435 1.0162 -0.7032 37339TIP3 H268592 4.781 1.733 7.753 -0.8605 0.5270 0.2954 37340TIP3 OH268593 8.871 4.270 1.538 -0.0588 -0.0870 0.3157 37340TIP3 H168594 8.885 4.300 1.449 -0.7839 -0.3708 0.0937 37340TIP3 H268595 8.955 4.283 1.582 -0.2331 1.9117 0.1416 37341TIP3 OH268596 1.693 4.837 3.549 -0.2166 -0.3038 -0.6219 37341TIP3 H168597 1.730 4.915 3.508 1.7451 -1.7263 -1.7438 37341TIP3 H268598 1.695 4.771 3.480 -1.0557 -1.5727 0.5170 37342TIP3 OH268599 8.776 11.339 10.592 -0.1970 0.5612 0.0290 37342TIP3 H168600 8.858 11.318 10.549 -0.3195 1.1826 -0.5304 37342TIP3 H268601 8.734 11.403 10.534 -1.1562 0.1160 0.2104 37343TIP3 OH268602 8.048 5.833 10.627 -0.2080 0.0247 0.6235 37343TIP3 H168603 7.999 5.914 10.613 -0.7724 -0.7490 -3.2145 37343TIP3 H268604 7.989 5.775 10.675 -1.4061 0.5680 -0.1662 37344TIP3 OH268605 8.488 1.592 3.730 -0.2907 -0.2448 0.2036 37344TIP3 H168606 8.453 1.503 3.728 -1.3384 -0.0139 3.0118 37344TIP3 H268607 8.558 1.589 3.795 -0.1425 0.9192 0.1260 37345TIP3 OH268608 5.835 7.931 3.291 -0.2666 -0.2745 -0.3897 37345TIP3 H168609 5.808 7.856 3.345 -0.6876 1.1756 1.5007 37345TIP3 H268610 5.810 7.906 3.202 -1.8663 -1.7332 0.4041 37346TIP3 OH268611 11.707 2.142 2.844 0.3429 0.4341 0.4254 37346TIP3 H168612 11.766 2.090 2.898 -1.8912 -2.2990 0.5200 37346TIP3 H268613 11.675 2.211 2.902 -0.3287 -1.1080 1.9750 37347TIP3 OH268614 4.182 8.793 12.200 -0.2979 0.0169 -0.4347 37347TIP3 H168615 4.109 8.854 12.201 0.3551 0.8721 -1.7569 37347TIP3 H268616 4.155 8.725 12.138 -1.4270 -1.6387 1.7366 37348TIP3 OH268617 10.249 2.084 0.269 -0.5201 0.2082 0.3140 37348TIP3 H168618 10.251 2.093 0.364 -1.9714 -0.7403 0.4609 37348TIP3 H268619 10.156 2.076 0.247 -0.4232 2.6685 -1.4270 37349TIP3 OH268620 8.587 1.779 2.874 -0.5932 0.1632 -0.1962 37349TIP3 H168621 8.673 1.802 2.838 -0.7570 -0.4750 -1.0239 37349TIP3 H268622 8.604 1.702 2.929 -0.8281 -0.7942 -1.4270 37350TIP3 OH268623 10.433 9.185 8.826 -0.0523 -0.4009 0.3230 37350TIP3 H168624 10.452 9.237 8.748 1.6693 -0.8837 0.3758 37350TIP3 H268625 10.468 9.237 8.899 -1.9835 0.2237 0.8540 37351TIP3 OH268626 1.010 11.308 12.119 -0.3890 0.3091 0.7781 37351TIP3 H168627 0.958 11.378 12.158 -1.1534 -0.1186 0.5377 37351TIP3 H268628 0.991 11.313 12.026 -1.2516 -0.8615 0.8754 37352TIP3 OH268629 7.526 -0.012 4.094 -0.5339 0.0674 -0.3490 37352TIP3 H168630 7.471 0.066 4.084 -0.4261 0.2927 0.7079 37352TIP3 H268631 7.606 0.021 4.137 0.0055 -0.4312 -0.9500 37353TIP3 OH268632 4.327 7.645 1.502 -0.2699 -0.5961 -0.4835 37353TIP3 H168633 4.288 7.723 1.541 1.6929 0.6947 -0.9339 37353TIP3 H268634 4.383 7.609 1.571 0.8253 -0.0870 -1.0818 37354TIP3 OH268635 4.562 10.663 9.265 -0.1223 -0.1149 0.6044 37354TIP3 H168636 4.579 10.757 9.266 -0.8072 0.0191 1.5978 37354TIP3 H268637 4.468 10.656 9.248 -0.2526 -0.5653 1.4216 37355TIP3 OH268638 2.354 10.163 12.258 -0.0871 0.5970 -0.0462 37355TIP3 H168639 2.299 10.098 12.213 -0.4584 0.1802 0.9802 37355TIP3 H268640 2.296 10.237 12.273 0.1633 0.9208 -0.6487 37356TIP3 OH268641 5.718 6.128 0.052 -0.5731 -0.5631 -0.6603 37356TIP3 H168642 5.701 6.144 -0.041 2.2410 -3.2688 -1.8224 37356TIP3 H268643 5.800 6.175 0.069 0.1929 -1.9755 -0.2796 37357TIP3 OH268644 9.593 0.280 11.907 0.0348 0.4583 -0.2073 37357TIP3 H168645 9.660 0.279 11.975 -1.0023 -1.0106 0.8817 37357TIP3 H268646 9.618 0.210 11.847 0.6786 1.4240 -1.0947 37358TIP3 OH268647 11.495 8.961 3.592 0.0836 -0.2668 0.1833 37358TIP3 H168648 11.527 8.972 3.503 0.9126 0.5173 0.5494 37358TIP3 H268649 11.488 9.051 3.626 -0.3193 -0.5496 0.8608 37359TIP3 OH268650 0.959 5.972 10.998 -0.2045 0.0063 0.3188 37359TIP3 H168651 0.914 6.055 10.978 0.5706 0.4816 0.5189 37359TIP3 H268652 1.017 5.994 11.071 0.0904 -0.6958 0.2942 37360TIP3 OH268653 1.628 10.320 12.100 -0.0710 0.3418 0.1129 37360TIP3 H168654 1.688 10.379 12.146 0.5484 -1.7749 2.2285 37360TIP3 H268655 1.673 10.298 12.019 1.4023 -0.0487 0.9933 37361TIP3 OH268656 7.433 2.966 12.141 -0.5601 -0.0507 0.2029 37361TIP3 H168657 7.512 2.957 12.087 -1.3276 1.4904 -1.2849 37361TIP3 H268658 7.377 2.895 12.112 -0.1961 -0.4185 0.3899 37362TIP3 OH268659 3.658 10.875 3.479 0.0773 -0.0988 -0.0311 37362TIP3 H168660 3.685 10.859 3.569 -1.1931 -0.0151 0.3806 37362TIP3 H268661 3.563 10.866 3.480 -0.1887 2.0385 -0.9099 37363TIP3 OH268662 7.981 1.920 1.533 0.0237 -0.1151 0.1909 37363TIP3 H168663 8.034 1.861 1.587 0.8307 -0.3124 -0.7769 37363TIP3 H268664 8.042 1.990 1.508 -0.4791 0.2480 -0.0316 37364TIP3 OH268665 5.768 4.299 12.139 -0.4425 0.1015 -0.3450 37364TIP3 H168666 5.825 4.356 12.086 1.0488 -2.2150 -1.4009 37364TIP3 H268667 5.692 4.283 12.083 0.4274 -1.1206 -1.2156 37365TIP3 OH268668 10.014 0.516 12.673 0.1229 0.2319 -0.1491 37365TIP3 H168669 10.005 0.611 12.665 -1.3252 0.0597 -0.9681 37365TIP3 H268670 9.934 0.488 12.717 0.0671 -0.6899 -0.8033 37366TIP3 OH268671 1.720 6.465 3.275 0.5549 0.1502 0.0899 37366TIP3 H168672 1.763 6.467 3.190 1.0051 0.6010 0.3241 37366TIP3 H268673 1.789 6.439 3.336 0.0756 -0.8573 0.2321 37367TIP3 OH268674 6.312 3.653 12.811 0.1686 -0.0878 0.7662 37367TIP3 H168675 6.402 3.659 12.779 0.8756 -1.5591 2.2898 37367TIP3 H268676 6.317 3.679 12.903 -0.2793 -3.2665 1.8076 37368TIP3 OH268677 4.394 0.665 12.826 -0.2292 -0.2410 -0.6859 37368TIP3 H168678 4.342 0.599 12.780 0.5054 0.5156 -2.7488 37368TIP3 H268679 4.342 0.745 12.821 -0.3591 -0.2586 0.2764 37369TIP3 OH268680 10.286 3.403 8.871 -0.8919 0.1392 0.3765 37369TIP3 H168681 10.314 3.465 8.938 -0.3994 0.1450 0.1768 37369TIP3 H268682 10.297 3.451 8.788 1.1472 -0.7440 0.0685 37370TIP3 OH268683 11.539 4.932 9.554 0.1627 -0.4810 -0.1012 37370TIP3 H168684 11.563 5.025 9.553 -1.3492 -0.0714 -0.0848 37370TIP3 H268685 11.525 4.912 9.647 0.5085 -0.7375 -0.1025 37371TIP3 OH268686 11.424 10.875 10.414 0.2142 -0.2551 0.1635 37371TIP3 H168687 11.358 10.932 10.454 2.0905 1.9802 0.3309 37371TIP3 H268688 11.379 10.791 10.401 -2.8902 1.3789 -0.5983 37372TIP3 OH268689 8.610 7.765 2.900 -0.2241 0.3654 0.0679 37372TIP3 H168690 8.535 7.733 2.950 -0.3185 -1.8738 -1.3311 37372TIP3 H268691 8.576 7.839 2.850 -1.5559 -0.5895 -0.5193 37373TIP3 OH268692 11.264 1.674 12.346 -0.3777 0.2979 0.0891 37373TIP3 H168693 11.286 1.711 12.431 1.7444 0.2207 -0.3705 37373TIP3 H268694 11.175 1.705 12.329 0.0032 2.2495 1.2938 37374TIP3 OH268695 5.425 2.297 10.780 0.3670 0.0635 -0.2657 37374TIP3 H168696 5.366 2.261 10.715 0.2748 1.1275 -0.8004 37374TIP3 H268697 5.453 2.381 10.743 -0.1575 0.9833 1.3215 37375TIP3 OH268698 5.985 0.797 3.065 0.1322 -0.5338 0.4666 37375TIP3 H168699 6.023 0.714 3.093 0.2655 -0.0945 1.6580 37375TIP3 H268700 6.009 0.805 2.973 1.0052 -1.3266 0.6122 37376TIP3 OH268701 6.269 7.283 2.564 0.4103 0.3497 0.6784 37376TIP3 H168702 6.240 7.328 2.643 0.2458 -0.1859 0.9298 37376TIP3 H268703 6.214 7.205 2.559 1.3743 -0.3641 0.8201 37377TIP3 OH268704 11.335 8.527 10.122 -0.2591 -0.3228 -0.7346 37377TIP3 H168705 11.311 8.520 10.030 0.0786 -1.1424 -0.7653 37377TIP3 H268706 11.353 8.437 10.149 1.4629 0.1051 -0.3703 37378TIP3 OH268707 10.674 10.844 3.620 0.4803 0.2932 -0.0595 37378TIP3 H168708 10.589 10.831 3.577 -0.6617 0.6378 1.9156 37378TIP3 H268709 10.704 10.756 3.641 -1.0273 0.1745 2.0367 37379TIP3 OH268710 11.576 6.396 1.765 -0.3051 0.4869 0.0379 37379TIP3 H168711 11.556 6.333 1.834 0.5955 0.6937 0.5029 37379TIP3 H268712 11.500 6.394 1.708 -1.2760 0.6379 1.2861 37380TIP3 OH268713 0.180 2.190 12.207 0.3873 -1.0313 0.1869 37380TIP3 H168714 0.162 2.178 12.300 2.6318 0.2236 0.8601 37380TIP3 H268715 0.140 2.275 12.185 2.2173 0.0366 0.7792 37381TIP3 OH268716 5.246 5.761 12.394 -0.1670 -0.2503 0.2463 37381TIP3 H168717 5.224 5.742 12.302 -3.5460 0.6595 0.7473 37381TIP3 H268718 5.238 5.676 12.438 -0.6760 -0.3035 0.0562 37382TIP3 OH268719 9.988 7.000 11.159 -0.3442 0.2910 -0.1250 37382TIP3 H168720 9.898 6.980 11.135 -0.1997 -0.4519 -0.0745 37382TIP3 H268721 10.035 7.004 11.076 0.3137 -3.0407 -0.0472 37383TIP3 OH268722 8.260 5.225 12.302 0.2209 0.6284 0.4813 37383TIP3 H168723 8.245 5.298 12.241 1.9429 1.1703 0.6216 37383TIP3 H268724 8.263 5.266 12.388 0.7267 0.3352 0.6104 37384TIP3 OH268725 11.803 5.055 3.049 -0.2094 -0.7012 0.4880 37384TIP3 H168726 11.879 5.071 2.994 0.3830 0.0995 1.5141 37384TIP3 H268727 11.733 5.106 3.009 -0.0793 -1.0204 -0.1545 37385TIP3 OH268728 6.266 1.006 8.779 0.4580 0.1006 0.2490 37385TIP3 H168729 6.272 0.938 8.712 0.1934 0.7610 -0.4607 37385TIP3 H268730 6.172 1.027 8.784 0.4481 -0.0698 0.9637 37386TIP3 OH268731 5.964 7.667 11.422 -0.2066 -0.4571 -0.0647 37386TIP3 H168732 6.034 7.694 11.362 1.0876 -0.3014 1.4427 37386TIP3 H268733 5.958 7.572 11.411 -0.8537 -0.2892 -1.3102 37387TIP3 OH268734 4.356 5.109 9.690 -0.2062 0.1395 0.1924 37387TIP3 H168735 4.422 5.110 9.621 0.3661 -1.5914 0.6514 37387TIP3 H268736 4.282 5.157 9.654 0.1294 -0.6089 -1.5803 37388TIP3 OH268737 9.863 2.633 1.942 0.0885 -0.6094 0.4647 37388TIP3 H168738 9.886 2.726 1.941 -1.3811 -0.1880 -1.7259 37388TIP3 H268739 9.832 2.616 2.031 -0.4070 1.2165 0.6694 37389TIP3 OH268740 0.161 0.220 8.911 -0.0511 -0.2849 -0.6630 37389TIP3 H168741 0.137 0.264 8.993 0.0052 -1.0735 -0.2078 37389TIP3 H268742 0.085 0.231 8.854 -0.9020 -1.4100 0.2064 37390TIP3 OH268743 5.988 4.984 10.662 1.5367 0.4686 0.5187 37390TIP3 H168744 5.979 4.946 10.575 1.7363 1.2659 0.1380 37390TIP3 H268745 6.033 5.067 10.648 3.3664 -0.2821 1.6120 37391TIP3 OH268746 7.759 9.133 11.803 0.0647 -0.1142 -0.0882 37391TIP3 H168747 7.819 9.091 11.865 0.3145 0.9432 0.4032 37391TIP3 H268748 7.777 9.227 11.811 0.3763 0.0331 -2.0579 37392TIP3 OH268749 6.968 10.846 2.449 -0.0025 0.1207 0.1242 37392TIP3 H168750 7.060 10.865 2.434 0.5093 -2.1865 -0.0831 37392TIP3 H268751 6.940 10.800 2.369 -0.6411 -1.3376 1.1480 37393TIP3 OH268752 11.818 5.452 3.064 0.6016 0.4407 0.1503 37393TIP3 H168753 11.727 5.459 3.091 0.8526 0.2353 1.0989 37393TIP3 H268754 11.860 5.401 3.134 1.0680 -1.0711 -1.1821 37394TIP3 OH268755 0.691 8.900 11.497 -1.1294 0.4685 -0.2891 37394TIP3 H168756 0.758 8.922 11.433 -1.1833 -0.1831 -0.5759 37394TIP3 H268757 0.738 8.896 11.581 -0.9494 0.7212 -0.3777 37395TIP3 OH268758 9.879 11.052 12.428 0.3781 -0.7120 0.6738 37395TIP3 H168759 9.863 11.033 12.336 1.1130 0.8306 0.1870 37395TIP3 H268760 9.916 10.971 12.464 -2.5757 -2.3481 0.4023 37396TIP3 OH268761 3.040 4.533 0.771 -0.4643 0.3069 0.2088 37396TIP3 H168762 3.013 4.485 0.849 -0.6997 3.4093 2.2009 37396TIP3 H268763 2.959 4.550 0.724 -0.5786 0.1153 0.3325 37397TIP3 OH268764 2.743 9.854 12.113 0.1946 0.1328 0.1192 37397TIP3 H168765 2.742 9.758 12.109 1.6657 -0.0215 1.8239 37397TIP3 H268766 2.833 9.878 12.090 -0.0804 1.0884 0.0010 37398TIP3 OH268767 7.065 10.888 4.115 0.6638 -0.3172 -0.0207 37398TIP3 H168768 7.008 10.829 4.164 0.2597 -0.0023 -0.1053 37398TIP3 H268769 7.020 10.901 4.031 0.4063 0.6404 0.2491 37399TIP3 OH268770 0.268 2.822 9.738 -0.1635 0.2313 0.3899 37399TIP3 H168771 0.223 2.743 9.709 0.2128 0.9085 -2.3192 37399TIP3 H268772 0.344 2.790 9.786 -0.7054 -0.9985 0.4734 37400TIP3 OH268773 6.311 6.788 12.330 -1.1461 -0.1395 -0.3669 37400TIP3 H168774 6.353 6.799 12.245 0.9250 -0.4277 0.5536 37400TIP3 H268775 6.326 6.872 12.374 -0.7005 -0.5663 0.3092 37401TIP3 OH268776 6.311 2.275 12.990 0.5655 -0.3633 0.2430 37401TIP3 H168777 6.335 2.303 12.902 0.6258 -0.2986 0.2795 37401TIP3 H268778 6.275 2.187 12.979 -0.2152 -0.0229 0.0509 37402TIP3 OH268779 9.802 0.097 13.041 -0.2924 0.7251 0.0220 37402TIP3 H168780 9.710 0.111 13.063 -0.4615 1.0075 -0.8123 37402TIP3 H268781 9.849 0.161 13.093 -0.6133 0.9184 0.0767 37403TIP3 OH268782 2.510 9.374 11.972 -0.0890 0.6732 -0.1976 37403TIP3 H168783 2.493 9.468 11.969 -1.4070 0.5515 1.7494 37403TIP3 H268784 2.476 9.340 11.889 -1.6489 1.6265 0.0296 37404TIP3 OH268785 10.334 0.458 12.215 0.2316 0.1423 -0.2632 37404TIP3 H168786 10.373 0.387 12.265 0.8331 0.0428 -0.8616 37404TIP3 H268787 10.251 0.422 12.184 -1.9980 1.3612 3.5987 37405TIP3 OH268788 3.701 7.688 3.786 0.6677 0.7355 -0.1303 37405TIP3 H168789 3.638 7.759 3.776 -0.5331 -0.2577 0.1362 37405TIP3 H268790 3.721 7.687 3.879 0.5287 0.5964 -0.1018 37406TIP3 OH268791 2.456 9.490 3.183 -0.6812 0.2083 0.3645 37406TIP3 H168792 2.517 9.504 3.110 0.2349 -0.6742 0.9241 37406TIP3 H268793 2.449 9.576 3.224 0.4765 0.2778 0.4734 37407TIP3 OH268794 3.643 3.277 2.800 -0.0796 -0.2932 -0.1266 37407TIP3 H168795 3.722 3.325 2.826 0.2926 -1.0702 0.2342 37407TIP3 H268796 3.580 3.344 2.776 1.4807 0.3809 -2.8967 37408TIP3 OH268797 1.912 3.295 12.186 0.0018 0.5280 -0.4142 37408TIP3 H168798 1.835 3.255 12.226 0.2177 0.5326 0.0092 37408TIP3 H268799 1.881 3.382 12.157 -0.1010 0.6044 -0.0759 37409TIP3 OH268800 4.737 10.627 3.446 0.0166 0.1113 0.2907 37409TIP3 H168801 4.761 10.709 3.489 0.3650 -0.9360 2.1931 37409TIP3 H268802 4.799 10.563 3.480 -0.9033 -1.1695 -0.3688 37410TIP3 OH268803 4.382 6.435 0.374 0.5015 -0.5956 0.0728 37410TIP3 H168804 4.464 6.466 0.412 0.4208 -0.9517 0.5357 37410TIP3 H268805 4.340 6.515 0.341 1.6187 -0.5470 -1.3369 37411TIP3 OH268806 11.454 6.203 0.594 0.2213 -0.0774 0.5165 37411TIP3 H168807 11.464 6.125 0.647 0.8712 0.3592 1.0462 37411TIP3 H268808 11.451 6.275 0.657 -2.2174 0.2174 0.1963 37412TIP3 OH268809 8.812 1.449 2.127 -0.4307 -0.1553 -0.0287 37412TIP3 H168810 8.755 1.373 2.126 -0.0132 -0.5464 -3.3681 37412TIP3 H268811 8.819 1.476 2.036 3.0474 1.1258 0.4482 37413TIP3 OH268812 0.292 2.355 8.889 -0.3063 0.9988 0.1602 37413TIP3 H168813 0.238 2.381 8.814 -0.8615 -0.3563 0.0683 37413TIP3 H268814 0.233 2.363 8.965 0.1528 2.0260 0.4362 37414TIP3 OH268815 10.039 5.119 0.483 0.2425 0.5766 -0.2526 37414TIP3 H168816 10.126 5.081 0.469 -0.5233 -1.5924 0.4164 37414TIP3 H268817 10.052 5.183 0.553 1.2647 0.0023 0.1131 37415TIP3 OH268818 5.188 4.710 1.060 0.5000 0.1254 0.4231 37415TIP3 H168819 5.244 4.788 1.058 0.4962 0.2282 2.2802 37415TIP3 H268820 5.229 4.653 1.126 -0.1749 -0.9088 -0.0273 37416TIP3 OH268821 1.846 2.929 12.556 0.7867 -0.1054 0.5472 37416TIP3 H168822 1.762 2.939 12.511 0.7890 0.7214 0.7226 37416TIP3 H268823 1.899 3.003 12.526 0.0692 1.7560 3.4644 37417TIP3 OH268824 4.799 11.190 4.139 -0.5532 0.2961 -0.1144 37417TIP3 H168825 4.714 11.222 4.170 -0.3458 2.4958 -1.6268 37417TIP3 H268826 4.835 11.262 4.088 1.6163 -1.1142 -0.7167 37418TIP3 OH268827 5.085 3.127 3.547 0.8811 0.3748 0.1748 37418TIP3 H168828 4.990 3.125 3.545 0.8705 1.0585 -1.6605 37418TIP3 H268829 5.107 3.153 3.637 -0.6290 -0.1185 0.7051 37419TIP3 OH268830 2.444 5.955 4.304 0.6167 -0.1152 -0.0496 37419TIP3 H168831 2.435 5.889 4.373 0.8362 -1.2561 -1.0685 37419TIP3 H268832 2.365 5.946 4.252 0.1934 1.1208 0.3477 37420TIP3 OH268833 5.641 5.763 3.876 0.5063 0.2876 0.4906 37420TIP3 H168834 5.580 5.720 3.816 0.6080 -2.0694 1.9261 37420TIP3 H268835 5.709 5.697 3.893 2.5551 2.2273 0.2706 37421TIP3 OH268836 6.854 5.009 11.758 0.4073 0.0006 -0.0122 37421TIP3 H168837 6.856 5.042 11.848 0.0081 0.8260 -0.2986 37421TIP3 H268838 6.846 4.914 11.768 -1.1074 0.1891 0.8149 37422TIP3 OH268839 8.678 0.181 0.715 0.2305 -0.1298 0.3923 37422TIP3 H168840 8.638 0.099 0.744 -0.1453 -0.8556 -1.9538 37422TIP3 H268841 8.704 0.226 0.795 -0.5758 -2.0358 1.7675 37423TIP3 OH268842 9.393 9.964 1.202 0.1213 -0.1986 -0.6300 37423TIP3 H168843 9.340 9.935 1.276 -0.2723 -0.4865 -1.0173 37423TIP3 H268844 9.330 10.003 1.141 0.7262 2.3285 0.2457 37424TIP3 OH268845 6.953 9.172 9.238 -0.2948 0.0227 -0.1462 37424TIP3 H168846 6.986 9.159 9.326 0.1679 -1.1241 -0.4699 37424TIP3 H268847 6.862 9.200 9.250 0.4136 2.0961 0.7190 37425TIP3 OH268848 3.173 10.778 3.090 0.6447 0.4102 -0.1895 37425TIP3 H168849 3.145 10.805 3.177 -0.3993 1.5996 -0.8663 37425TIP3 H268850 3.226 10.851 3.059 0.9610 0.0169 -0.5831 37426TIP3 OH268851 0.919 8.083 3.080 -0.0384 0.5193 0.5578 37426TIP3 H168852 0.852 8.019 3.058 -0.5544 1.2067 0.1063 37426TIP3 H268853 1.002 8.035 3.070 -0.4760 -1.0547 3.3836 37427TIP3 OH268854 2.304 1.438 10.840 -0.3218 0.1296 0.1255 37427TIP3 H168855 2.400 1.429 10.833 -0.0938 1.8613 0.5477 37427TIP3 H268856 2.288 1.450 10.933 -0.8638 0.5448 -0.0141 37428TIP3 OH268857 3.722 10.820 4.096 -0.3684 -0.1338 -0.5649 37428TIP3 H168858 3.646 10.792 4.147 1.6676 0.8051 3.4391 37428TIP3 H268859 3.713 10.915 4.089 -0.8841 -0.3004 -2.5852 37429TIP3 OH268860 2.094 8.049 8.693 0.2299 -0.0274 -0.6630 37429TIP3 H168861 2.026 8.003 8.644 0.2598 -0.1628 -0.5774 37429TIP3 H268862 2.077 8.142 8.675 -0.9072 0.0261 0.5707 37430TIP3 OH268863 8.532 10.138 0.524 -0.1679 0.7285 0.0950 37430TIP3 H168864 8.491 10.153 0.609 -0.7718 -0.4480 0.0222 37430TIP3 H268865 8.465 10.094 0.472 0.4807 0.6860 -0.7216 37431TIP3 OH268866 8.881 10.111 11.422 0.4829 -0.0414 0.1774 37431TIP3 H168867 8.842 10.187 11.465 2.2002 1.0240 -0.0856 37431TIP3 H268868 8.963 10.096 11.469 0.4710 -1.3357 -0.1927 37432TIP3 OH268869 6.817 1.723 9.493 0.3929 0.8539 0.0573 37432TIP3 H168870 6.865 1.777 9.431 0.2249 1.9819 0.8848 37432TIP3 H268871 6.747 1.779 9.527 -0.4756 -0.2221 0.1377 37433TIP3 OH268872 1.343 2.749 9.982 0.3780 0.3620 0.1273 37433TIP3 H168873 1.346 2.834 10.025 -1.6592 0.6816 -0.2735 37433TIP3 H268874 1.258 2.712 10.007 0.4714 -0.7706 -1.1241 37434TIP3 OH268875 11.541 2.551 8.910 -0.3238 0.0102 -0.1161 37434TIP3 H168876 11.596 2.598 8.847 -0.1117 -1.5054 -1.1265 37434TIP3 H268877 11.555 2.459 8.890 -1.3696 -0.4834 1.2348 37435TIP3 OH268878 9.663 7.450 12.533 -0.3367 -0.3675 0.1992 37435TIP3 H168879 9.729 7.419 12.595 0.6875 -1.1625 -1.2144 37435TIP3 H268880 9.649 7.376 12.474 -1.9313 0.0609 -0.0029 37436TIP3 OH268881 7.664 0.951 9.854 0.1571 0.1699 -0.2340 37436TIP3 H168882 7.634 0.889 9.921 0.8578 0.9850 0.8664 37436TIP3 H268883 7.728 0.901 9.803 1.6377 0.2906 1.4050 37437TIP3 OH268884 2.963 2.050 10.553 -0.1383 -0.3893 0.0478 37437TIP3 H168885 2.998 2.061 10.465 -1.1902 0.0041 -0.3434 37437TIP3 H268886 2.882 2.101 10.553 0.4597 0.6444 1.6375 37438TIP3 OH268887 1.578 2.419 0.669 0.5707 -0.4764 0.4973 37438TIP3 H168888 1.629 2.339 0.675 2.9830 0.9732 0.5206 37438TIP3 H268889 1.643 2.489 0.670 -1.4394 1.4939 0.4111 37439TIP3 OH268890 6.769 10.699 9.413 0.3037 -0.3892 0.5969 37439TIP3 H168891 6.815 10.615 9.414 -0.1787 -0.8314 -2.5753 37439TIP3 H268892 6.803 10.744 9.335 -3.0054 0.1432 -0.7105 37440TIP3 OH268893 5.111 5.030 12.238 -0.9437 -0.4081 0.8625 37440TIP3 H168894 5.110 5.089 12.163 -0.8661 -1.0890 0.3103 37440TIP3 H268895 5.181 5.064 12.295 -1.0769 0.1718 0.6772 37441TIP3 OH268896 5.765 4.934 3.316 -0.1950 0.1535 0.4097 37441TIP3 H168897 5.743 4.948 3.223 -0.4151 0.0327 0.4452 37441TIP3 H268898 5.745 4.842 3.332 0.5501 -0.0194 0.3803 37442TIP3 OH268899 2.730 1.899 12.951 -0.0288 0.4580 -0.5634 37442TIP3 H168900 2.763 1.813 12.975 -0.3486 0.7103 0.8447 37442TIP3 H268901 2.745 1.905 12.856 1.7557 -0.3636 -0.3593 37443TIP3 OH268902 6.836 11.355 3.268 0.0137 -0.0974 0.3451 37443TIP3 H168903 6.904 11.293 3.244 0.8636 0.2982 1.6210 37443TIP3 H268904 6.821 11.408 3.189 1.4729 0.0704 0.1659 37444TIP3 OH268905 2.147 10.424 9.982 0.1223 0.8071 0.5933 37444TIP3 H168906 2.210 10.386 10.043 0.1828 0.6720 0.4470 37444TIP3 H268907 2.173 10.391 9.896 -0.7229 -0.0313 0.6351 37445TIP3 OH268908 8.531 2.972 0.943 -0.6527 -0.2157 -0.1944 37445TIP3 H168909 8.588 2.917 0.890 -0.5718 -0.0994 -0.2281 37445TIP3 H268910 8.581 2.990 1.023 -0.8977 -0.6533 0.0626 37446TIP3 OH268911 6.638 11.495 3.795 0.5444 0.1176 0.4723 37446TIP3 H168912 6.611 11.411 3.758 0.3503 0.4358 -0.1274 37446TIP3 H268913 6.699 11.531 3.729 2.1354 -0.4014 1.5903 37447TIP3 OH268914 5.220 0.229 0.489 0.3408 -0.5929 0.1836 37447TIP3 H168915 5.248 0.189 0.406 0.1455 -0.8052 0.2179 37447TIP3 H268916 5.271 0.309 0.496 1.0513 -1.0513 0.3192 37448TIP3 OH268917 5.933 9.356 2.938 0.3846 0.6843 0.0505 37448TIP3 H168918 5.878 9.301 2.881 0.0964 0.2736 0.7170 37448TIP3 H268919 6.020 9.351 2.899 0.2845 0.0409 -0.0991 37449TIP3 OH268920 2.434 8.935 11.075 -0.2120 -0.3178 -0.3502 37449TIP3 H168921 2.511 8.984 11.046 -1.3201 2.3938 0.8820 37449TIP3 H268922 2.398 8.896 10.996 1.7180 -0.5887 -1.1318 37450TIP3 OH268923 5.459 1.761 0.642 0.1762 -0.4386 0.5065 37450TIP3 H168924 5.390 1.773 0.577 -0.6386 0.4479 1.4850 37450TIP3 H268925 5.426 1.693 0.700 0.0615 0.0702 1.0443 37451TIP3 OH268926 2.460 10.162 8.454 -0.0288 0.3042 -0.4448 37451TIP3 H168927 2.497 10.136 8.538 1.3415 -1.3608 -1.5068 37451TIP3 H268928 2.489 10.252 8.442 1.6966 -0.1764 -0.1483 37452TIP3 OH268929 5.260 10.554 1.709 -0.0199 0.4999 -0.2503 37452TIP3 H168930 5.249 10.582 1.618 3.6626 -0.5343 -1.1897 37452TIP3 H268931 5.235 10.462 1.708 -1.1667 0.7998 0.1059 37453TIP3 OH268932 7.520 10.323 0.330 0.0905 0.7514 0.1740 37453TIP3 H168933 7.485 10.235 0.317 1.1948 0.5087 -1.4883 37453TIP3 H268934 7.474 10.356 0.407 0.6667 -1.8110 1.7402 37454TIP3 OH268935 4.443 10.051 2.405 0.4264 0.1902 0.0551 37454TIP3 H168936 4.371 9.996 2.436 -0.3524 1.1045 -0.0658 37454TIP3 H268937 4.408 10.095 2.327 1.0193 0.8523 0.1463 37455TIP3 OH268938 4.475 11.729 2.322 -0.0379 -0.6103 0.4116 37455TIP3 H168939 4.479 11.643 2.364 -1.1008 -0.9006 -0.0387 37455TIP3 H268940 4.386 11.759 2.337 -0.5567 -0.8381 -1.7730 37456TIP3 OH268941 5.853 0.528 3.026 -0.3695 -0.1421 -0.2840 37456TIP3 H168942 5.807 0.527 3.109 -0.6770 -0.0846 -0.4532 37456TIP3 H268943 5.944 0.546 3.049 -0.2232 -1.3128 0.1497 37457TIP3 OH268944 9.779 6.198 9.009 -0.5072 -0.4039 -0.1770 37457TIP3 H168945 9.823 6.120 9.043 -0.1550 -0.3830 -0.5722 37457TIP3 H268946 9.689 6.170 8.995 -1.0406 -0.0180 2.0955 37458TIP3 OH268947 1.624 9.176 10.125 0.4742 -0.0287 0.2657 37458TIP3 H168948 1.667 9.260 10.143 -1.8252 1.1480 0.6296 37458TIP3 H268949 1.558 9.197 10.059 1.3373 -2.0639 -1.3562 37459TIP3 OH268950 8.297 11.205 2.346 -0.1723 0.2454 0.0760 37459TIP3 H168951 8.212 11.206 2.390 0.0885 0.7461 0.5983 37459TIP3 H268952 8.361 11.214 2.418 0.2889 0.4600 -0.3524 37460TIP3 OH268953 6.826 6.210 12.747 -0.2283 0.2454 -0.0849 37460TIP3 H168954 6.744 6.161 12.744 1.3272 -2.5353 -0.4767 37460TIP3 H268955 6.877 6.175 12.675 1.0808 2.4012 -0.2659 37461TIP3 OH268956 7.823 4.141 4.997 0.2322 0.5616 -0.4968 37461TIP3 H168957 7.873 4.074 4.950 0.5445 -0.9491 1.8326 37461TIP3 H268958 7.828 4.219 4.941 4.1256 0.1204 -1.0109 37462TIP3 OH268959 5.765 2.548 9.681 -0.3667 -0.0903 0.4084 37462TIP3 H168960 5.818 2.614 9.726 0.9879 1.2081 -2.8424 37462TIP3 H268961 5.783 2.561 9.588 -2.1602 -3.3155 -0.5502 37463TIP3 OH268962 6.908 4.420 3.981 -0.4495 -0.4654 0.3084 37463TIP3 H168963 6.972 4.490 3.993 -2.2699 1.4715 -0.4966 37463TIP3 H268964 6.951 4.359 3.922 0.2810 1.3661 -1.1786 37464TIP3 OH268965 8.562 1.535 9.334 -0.5222 0.0843 -0.2401 37464TIP3 H168966 8.598 1.454 9.296 -3.4264 -0.7605 -1.4967 37464TIP3 H268967 8.589 1.604 9.274 1.6858 0.0659 0.6476 37465TIP3 OH268968 4.674 5.176 2.882 0.0688 0.4260 -1.0740 37465TIP3 H168969 4.762 5.207 2.902 0.2400 0.1417 -1.3875 37465TIP3 H268970 4.662 5.098 2.937 0.3880 -0.1190 -1.7706 37466TIP3 OH268971 3.291 4.369 10.206 0.1685 0.0330 -0.1580 37466TIP3 H168972 3.374 4.365 10.254 1.1871 -0.5756 -1.8760 37466TIP3 H268973 3.270 4.277 10.188 -1.4889 0.0886 1.1509 37467TIP3 OH268974 5.088 8.838 4.230 -0.4639 -0.0803 -0.4629 37467TIP3 H168975 5.113 8.762 4.283 -2.2764 0.3433 1.1396 37467TIP3 H268976 5.132 8.912 4.270 -0.5198 0.0260 -0.5953 37468TIP3 OH268977 2.257 11.606 1.856 0.0516 0.0634 0.1553 37468TIP3 H168978 2.314 11.683 1.858 -0.5305 0.5472 -1.0249 37468TIP3 H268979 2.257 11.575 1.946 0.4208 1.3522 0.6290 37469TIP3 OH268980 4.156 6.797 3.393 -0.5305 -0.2350 -0.3755 37469TIP3 H168981 4.217 6.774 3.462 -1.8747 1.5859 1.5327 37469TIP3 H268982 4.106 6.717 3.377 -0.3608 -0.6264 0.9615 37470TIP3 OH268983 7.075 1.145 4.567 -0.5140 -0.2074 -0.2424 37470TIP3 H168984 7.013 1.096 4.512 -0.8756 -0.7927 0.6646 37470TIP3 H268985 7.092 1.087 4.641 1.0499 -0.0120 -0.4160 37471TIP3 OH268986 4.550 1.432 11.050 0.2823 -0.0713 0.4324 37471TIP3 H168987 4.578 1.472 11.132 0.8731 -1.1243 0.7720 37471TIP3 H268988 4.532 1.505 10.992 0.9774 0.6791 1.1402 37472TIP3 OH268989 4.032 11.812 2.222 -0.1552 -0.4767 -0.4263 37472TIP3 H168990 4.083 11.870 2.278 -3.5800 0.5328 1.9804 37472TIP3 H268991 4.027 11.730 2.271 -0.8690 -0.5166 -0.5513 37473TIP3 OH268992 4.758 9.200 13.092 -0.4669 0.4889 0.2557 37473TIP3 H168993 4.718 9.282 13.065 -0.2741 0.1729 -1.0469 37473TIP3 H268994 4.848 9.223 13.115 -0.5678 0.7243 0.4211 37474TIP3 OH268995 9.615 2.047 12.958 -0.0325 -0.4939 0.3254 37474TIP3 H168996 9.528 2.084 12.944 0.1896 0.1437 0.5641 37474TIP3 H268997 9.659 2.057 12.874 -0.0011 -0.2828 0.3660 37475TIP3 OH268998 5.538 1.399 3.578 -0.3901 0.2275 -0.2044 37475TIP3 H168999 5.449 1.434 3.573 -0.5349 -0.1256 -0.1417 37475TIP3 H269000 5.588 1.452 3.516 -0.7996 -0.0195 -0.7606 37476TIP3 OH269001 5.962 5.847 8.406 0.1565 -0.0435 -0.2241 37476TIP3 H169002 5.958 5.802 8.322 1.3642 -1.2018 0.2961 37476TIP3 H269003 6.009 5.928 8.388 0.0776 -0.1123 -0.7326 37477TIP3 OH269004 4.784 6.979 4.487 0.2030 0.1805 -0.3638 37477TIP3 H169005 4.726 6.986 4.412 -0.2058 2.4293 0.0682 37477TIP3 H269006 4.782 6.886 4.511 -0.1802 -0.4612 -2.6783 37478TIP3 OH269007 11.035 3.757 12.540 -0.2743 -0.7954 -0.3002 37478TIP3 H169008 11.015 3.742 12.448 -0.8510 -1.6297 -0.0528 37478TIP3 H269009 10.968 3.708 12.587 -0.0073 -0.3446 0.5636 37479TIP3 OH269010 1.539 11.798 4.518 0.5675 -0.0025 0.0954 37479TIP3 H169011 1.524 11.798 4.612 3.6862 -1.8474 0.7335 37479TIP3 H269012 1.456 11.766 4.481 -0.8646 1.1390 2.1066 37480TIP3 OH269013 10.109 3.913 11.844 -0.0048 -0.3913 -0.2957 37480TIP3 H169014 10.022 3.904 11.882 0.1417 3.0077 1.1442 37480TIP3 H269015 10.165 3.859 11.900 -0.8032 -0.7924 0.1351 37481TIP3 OH269016 9.589 6.073 10.021 -0.2706 -0.1330 0.5050 37481TIP3 H169017 9.520 6.139 10.028 0.8508 0.9332 2.4498 37481TIP3 H269018 9.598 6.058 9.927 -2.5025 0.3438 0.1368 37482TIP3 OH269019 9.028 4.891 8.689 -0.1548 -0.1169 -0.5126 37482TIP3 H169020 9.052 4.846 8.608 2.7377 0.1772 0.0682 37482TIP3 H269021 9.090 4.858 8.754 0.6917 3.0383 0.4447 37483TIP3 OH269022 10.301 10.771 11.426 -0.5208 0.0031 -0.2123 37483TIP3 H169023 10.307 10.777 11.331 0.1821 1.3556 -0.1223 37483TIP3 H269024 10.243 10.697 11.443 0.8056 -1.4503 -1.6637 37484TIP3 OH269025 2.183 4.569 9.705 0.7114 0.3864 -0.4943 37484TIP3 H169026 2.187 4.581 9.611 3.2382 1.1895 -0.3533 37484TIP3 H269027 2.117 4.631 9.734 -1.9458 -1.5849 -1.8746 37485TIP3 OH269028 1.318 2.507 1.472 -0.0835 -0.2544 0.0993 37485TIP3 H169029 1.366 2.580 1.511 0.3580 -0.1128 -0.6766 37485TIP3 H269030 1.228 2.539 1.465 -0.4861 -0.7956 2.2475 37486TIP3 OH269031 5.198 2.922 9.211 0.0840 -0.0584 -0.2551 37486TIP3 H169032 5.246 2.995 9.171 0.3364 -0.3596 -0.5149 37486TIP3 H269033 5.261 2.883 9.272 -0.3445 0.4822 0.5519 37487TIP3 OH269034 0.575 1.197 8.382 -0.1318 0.0474 0.2214 37487TIP3 H169035 0.518 1.266 8.415 0.0683 -0.7060 2.2627 37487TIP3 H269036 0.663 1.236 8.382 -0.2002 0.2019 0.1249 37488TIP3 OH269037 9.153 6.633 8.754 -0.2001 0.0257 0.6418 37488TIP3 H169038 9.248 6.621 8.759 -0.3249 -0.8042 1.2365 37488TIP3 H269039 9.127 6.661 8.842 -0.6117 -0.6489 0.7493 37489TIP3 OH269040 7.107 10.095 2.566 0.7717 -0.2054 0.2447 37489TIP3 H169041 7.094 10.024 2.502 1.9232 -0.2864 0.0870 37489TIP3 H269042 7.095 10.175 2.515 0.0469 -0.2700 0.2973 37490TIP3 OH269043 11.369 6.110 10.397 -0.0249 -0.0326 -0.2732 37490TIP3 H169044 11.418 6.164 10.459 0.3685 -0.4190 -0.2438 37490TIP3 H269045 11.277 6.129 10.416 -0.0301 -1.8081 1.9885 37491TIP3 OH269046 6.714 3.997 1.835 1.1984 0.3713 -0.1226 37491TIP3 H169047 6.806 4.020 1.821 2.3080 -2.0532 2.1961 37491TIP3 H269048 6.716 3.903 1.854 -2.0082 -0.1077 -1.6172 37492TIP3 OH269049 8.526 8.212 1.712 0.1236 0.2249 0.6931 37492TIP3 H169050 8.484 8.219 1.797 2.3049 -0.1220 1.8636 37492TIP3 H269051 8.584 8.289 1.707 -1.1239 1.1270 -1.2011 37493TIP3 OH269052 4.077 5.521 10.594 -0.2045 -1.0552 0.2249 37493TIP3 H169053 4.169 5.510 10.567 -0.7498 -1.7648 -1.4927 37493TIP3 H269054 4.045 5.432 10.605 -0.3548 -0.7914 2.1461 37494TIP3 OH269055 4.819 9.307 2.502 0.2135 -0.1070 -0.6257 37494TIP3 H169056 4.771 9.390 2.501 1.3930 0.6347 0.3056 37494TIP3 H269057 4.844 9.293 2.411 -0.1599 0.4782 -0.8221 37495TIP3 OH269058 9.433 4.641 10.534 -0.0697 -0.2778 0.9317 37495TIP3 H169059 9.439 4.577 10.463 -1.4704 0.0021 0.5170 37495TIP3 H269060 9.353 4.616 10.581 0.1865 0.2678 1.6680 37496TIP3 OH269061 10.375 7.429 12.320 0.3205 0.1737 -0.1060 37496TIP3 H169062 10.392 7.423 12.226 0.3945 -0.7790 -0.0479 37496TIP3 H269063 10.319 7.506 12.330 -0.5395 -0.3042 -1.0608 37497TIP3 OH269064 10.655 3.852 11.105 -0.3046 0.1319 -0.5115 37497TIP3 H169065 10.622 3.850 11.194 1.2465 1.5642 0.1431 37497TIP3 H269066 10.748 3.830 11.113 -0.0976 0.4725 -1.7448 37498TIP3 OH269067 2.176 8.784 9.171 0.1773 -0.0144 -0.1597 37498TIP3 H169068 2.089 8.744 9.167 0.0523 0.3164 -2.9684 37498TIP3 H269069 2.158 8.877 9.190 0.0606 -0.2232 0.8044 37499TIP3 OH269070 10.163 2.916 1.163 0.0008 0.3931 -0.6385 37499TIP3 H169071 10.106 2.972 1.111 1.3981 1.4404 -1.1013 37499TIP3 H269072 10.105 2.875 1.227 -1.2607 1.3794 -1.1136 37500TIP3 OH269073 5.876 9.715 12.299 0.5155 0.0623 0.0626 37500TIP3 H169074 5.958 9.695 12.254 0.7700 -0.4705 0.7374 37500TIP3 H269075 5.899 9.711 12.392 -0.7839 -2.6495 0.3648 37501TIP3 OH269076 9.532 2.370 1.070 -0.2263 0.1708 0.1895 37501TIP3 H169077 9.599 2.373 1.001 -1.5752 -1.3856 -1.2606 37501TIP3 H269078 9.581 2.350 1.150 1.2790 1.2290 -0.4105 37502TIP3 OH269079 4.521 2.928 11.003 -0.1651 -0.5746 -0.2206 37502TIP3 H169080 4.549 2.848 11.048 -1.2195 -0.4874 0.6492 37502TIP3 H269081 4.471 2.976 11.070 -0.0447 0.5302 -0.9034 37503TIP3 OH269082 1.886 1.138 8.546 -0.2971 0.3077 -0.2847 37503TIP3 H169083 1.842 1.194 8.482 -3.2944 -0.9858 0.4806 37503TIP3 H269084 1.940 1.080 8.493 -0.8459 0.8231 -1.4548 37504TIP3 OH269085 3.227 0.682 2.009 -0.3398 -0.0813 -0.1274 37504TIP3 H169086 3.201 0.590 2.008 1.1713 -0.5803 1.1847 37504TIP3 H269087 3.185 0.719 2.086 -2.2980 0.8363 -1.5321 37505TIP3 OH269088 0.725 6.788 9.059 0.3118 -0.0095 -0.7978 37505TIP3 H169089 0.796 6.792 9.123 -0.2701 0.2332 -0.1502 37505TIP3 H269090 0.718 6.877 9.025 0.2559 -0.0092 -0.7864 37506TIP3 OH269091 5.100 2.379 9.515 0.0836 -0.0150 0.0418 37506TIP3 H169092 5.094 2.284 9.506 -2.0175 0.1057 -0.2387 37506TIP3 H269093 5.065 2.397 9.603 -0.2512 0.5456 -0.2034 37507TIP3 OH269094 10.074 10.043 9.019 -0.1343 -0.0743 -0.5984 37507TIP3 H169095 9.990 10.031 9.064 -0.1724 -2.6761 -1.2074 37507TIP3 H269096 10.140 10.021 9.084 0.0202 0.3710 -0.5982 37508TIP3 OH269097 3.980 11.093 2.749 0.1203 0.1121 0.0645 37508TIP3 H169098 4.031 11.025 2.705 1.6461 -0.2082 2.1293 37508TIP3 H269099 3.995 11.077 2.842 -3.0082 0.6767 0.7687 37509TIP3 OH269100 10.650 3.783 9.764 0.0008 -0.4553 -0.1982 37509TIP3 H169101 10.667 3.831 9.683 1.0443 -0.7792 -0.1916 37509TIP3 H269102 10.680 3.694 9.746 1.0982 -0.3207 0.8107 37510TIP3 OH269103 3.890 3.959 9.919 -0.1833 -0.0422 0.0274 37510TIP3 H169104 3.898 3.884 9.979 -0.6926 0.0147 0.1684 37510TIP3 H269105 3.914 4.035 9.972 -4.5096 0.6056 1.4866 37511TIP3 OH269106 7.450 1.295 0.567 -0.4678 0.0758 0.1607 37511TIP3 H169107 7.539 1.262 0.567 -0.7113 -0.7944 -2.4456 37511TIP3 H269108 7.395 1.218 0.554 -1.4299 0.8627 -0.6487 37512TIP3 OH269109 5.299 9.292 0.492 -0.5390 -0.0555 -0.4463 37512TIP3 H169110 5.353 9.217 0.518 0.3120 1.1653 1.5749 37512TIP3 H269111 5.266 9.269 0.405 0.7132 -2.2001 -0.4309 37513TIP3 OH269112 2.496 8.077 2.130 -0.0528 -0.1296 0.5389 37513TIP3 H169113 2.475 8.153 2.183 1.9600 -1.0340 2.7909 37513TIP3 H269114 2.411 8.033 2.118 -1.1387 2.0293 -0.2646 37514TIP3 OH269115 1.169 1.093 4.868 0.0290 -0.2748 0.4340 37514TIP3 H169116 1.257 1.101 4.834 -0.0000 1.4399 0.6381 37514TIP3 H269117 1.180 1.052 4.954 0.8624 1.4115 1.1926 37515TIP3 OH269118 9.941 2.948 8.196 0.0158 0.1039 -0.0583 37515TIP3 H169119 9.950 2.887 8.269 -2.5416 -1.8302 -1.2150 37515TIP3 H269120 9.901 2.897 8.126 1.1361 2.2031 -2.4321 37516TIP3 OH269121 5.559 3.462 0.761 -0.0229 0.6300 0.0123 37516TIP3 H169122 5.548 3.549 0.722 -0.0030 1.0506 0.8998 37516TIP3 H269123 5.651 3.439 0.745 -0.4261 0.0527 -1.6183 37517TIP3 OH269124 6.358 9.206 9.369 0.9541 -0.0980 0.2741 37517TIP3 H169125 6.285 9.158 9.408 0.5358 -0.4112 -0.8343 37517TIP3 H269126 6.319 9.250 9.292 1.7443 0.4497 0.1683 37518TIP3 OH269127 11.594 6.872 11.548 -0.0985 0.5089 0.1143 37518TIP3 H169128 11.629 6.955 11.579 -0.7684 0.0645 2.2151 37518TIP3 H269129 11.504 6.871 11.580 -0.1844 -0.9158 -0.1059 37519TIP3 OH269130 7.740 4.271 12.379 0.8271 -0.0312 0.1752 37519TIP3 H169131 7.771 4.229 12.459 1.7620 -1.1323 -0.7369 37519TIP3 H269132 7.805 4.249 12.313 -0.1279 0.5170 -0.9964 37520TIP3 OH269133 4.352 2.426 8.903 -0.2974 0.5870 0.6927 37520TIP3 H169134 4.267 2.411 8.944 0.1007 1.5672 1.9208 37520TIP3 H269135 4.332 2.475 8.823 -0.8208 1.8145 1.5482 37521TIP3 OH269136 1.770 2.989 2.586 -0.6344 0.3982 -0.7878 37521TIP3 H169137 1.721 2.953 2.512 -1.6758 -0.5538 0.3161 37521TIP3 H269138 1.834 2.922 2.608 -1.5676 -0.1728 0.3139 37522TIP3 OH269139 1.974 9.109 2.066 0.0333 0.8476 -0.5996 37522TIP3 H169140 2.019 9.027 2.088 -2.8989 -0.7719 -0.0375 37522TIP3 H269141 1.986 9.119 1.972 0.2612 -0.3688 -0.7151 37523TIP3 OH269142 6.820 10.689 1.208 -0.0675 0.8265 -0.4296 37523TIP3 H169143 6.806 10.685 1.303 -1.6213 1.0841 -0.6117 37523TIP3 H269144 6.767 10.617 1.174 0.2686 0.9075 -1.1272 37524TIP3 OH269145 7.721 2.234 0.265 0.5168 -0.1381 0.3660 37524TIP3 H169146 7.768 2.223 0.348 0.4079 1.0470 0.5967 37524TIP3 H269147 7.786 2.214 0.198 1.6068 2.1681 0.6553 37525TIP3 OH269148 9.232 9.846 1.389 -0.0140 0.3256 -0.0115 37525TIP3 H169149 9.205 9.774 1.331 -0.2888 0.9703 -0.6920 37525TIP3 H269150 9.275 9.802 1.463 1.6899 -0.4534 -1.4011 37526TIP3 OH269151 5.704 4.271 10.489 -0.2829 -0.1849 0.5407 37526TIP3 H169152 5.695 4.225 10.573 0.8306 -0.1698 0.6836 37526TIP3 H269153 5.798 4.286 10.480 -0.3762 -0.2850 -0.7810 37527TIP3 OH269154 1.735 6.987 8.168 0.2334 0.1989 -0.0262 37527TIP3 H169155 1.693 6.918 8.117 1.1681 -0.1594 -0.3277 37527TIP3 H269156 1.765 6.944 8.247 -2.8255 1.0924 1.8160 37528TIP3 OH269157 3.708 0.393 1.649 -0.6926 0.2416 0.5604 37528TIP3 H169158 3.702 0.414 1.742 0.8257 -1.0970 1.0138 37528TIP3 H269159 3.759 0.465 1.612 -2.1553 1.3041 0.5244 37529TIP3 OH269160 5.764 6.151 10.544 0.4089 0.4603 0.4107 37529TIP3 H169161 5.712 6.183 10.470 1.8564 -0.1166 -0.9294 37529TIP3 H269162 5.803 6.230 10.582 -0.1347 0.7381 0.3946 37530TIP3 OH269163 7.110 11.428 3.600 0.5184 0.2503 -0.3105 37530TIP3 H169164 7.151 11.418 3.514 -1.3742 0.6455 -1.3204 37530TIP3 H269165 7.044 11.497 3.587 0.4510 0.5836 1.5661 37531TIP3 OH269166 6.643 2.695 10.813 0.0524 1.1707 0.6458 37531TIP3 H169167 6.651 2.729 10.724 1.1799 -1.4602 -0.3586 37531TIP3 H269168 6.732 2.700 10.848 0.6713 -1.9436 -0.1338 37532TIP3 OH269169 8.376 3.867 10.254 -0.9492 -0.0443 0.7856 37532TIP3 H169170 8.445 3.819 10.300 0.9131 -0.6155 -2.3287 37532TIP3 H269171 8.405 3.959 10.258 -0.5607 -0.1481 0.3788 37533TIP3 OH269172 6.525 5.442 4.853 -0.0612 -0.1757 -0.5730 37533TIP3 H169173 6.557 5.479 4.935 -0.0405 0.4744 -0.8719 37533TIP3 H269174 6.436 5.476 4.844 -0.0051 -0.1084 -0.9025 37534TIP3 OH269175 11.662 10.111 9.796 -0.3080 -0.2107 -0.4383 37534TIP3 H169176 11.683 10.046 9.730 0.4921 0.1825 -0.5844 37534TIP3 H269177 11.727 10.098 9.865 0.4539 1.0204 -0.8890 37535TIP3 OH269178 10.901 4.410 10.365 0.3787 0.6244 0.6415 37535TIP3 H169179 10.911 4.369 10.451 -0.7211 -2.3683 -0.5363 37535TIP3 H269180 10.986 4.397 10.322 0.0976 -0.2668 0.3464 37536TIP3 OH269181 1.537 1.313 10.588 -0.3090 -0.4247 -0.2489 37536TIP3 H169182 1.619 1.362 10.587 -0.5717 0.0328 0.3275 37536TIP3 H269183 1.517 1.301 10.681 -1.0460 -0.2750 -0.3819 37537TIP3 OH269184 2.924 0.048 9.576 0.1980 -0.0842 0.4795 37537TIP3 H169185 2.889 0.019 9.491 -2.5113 -0.2858 1.5770 37537TIP3 H269186 2.990 0.113 9.553 -1.2663 0.7418 -1.7911 37538TIP3 OH269187 7.966 5.954 2.087 0.8048 0.0989 -0.7102 37538TIP3 H169188 7.991 6.001 2.007 0.4050 3.9551 1.1788 37538TIP3 H269189 7.876 5.927 2.071 -0.0310 2.6880 -0.9714 37539TIP3 OH269190 4.665 2.367 11.696 -0.0804 -0.0053 0.9283 37539TIP3 H169191 4.624 2.336 11.615 -0.2621 -1.4116 1.5270 37539TIP3 H269192 4.643 2.300 11.761 0.2501 0.9809 2.0979 37540TIP3 OH269193 11.789 9.742 3.814 0.2695 -0.8725 0.4207 37540TIP3 H169194 11.755 9.717 3.728 -0.6820 0.3520 0.4087 37540TIP3 H269195 11.727 9.808 3.845 1.8927 0.4223 1.0231 37541TIP3 OH269196 7.047 1.381 4.402 -0.0033 0.3527 0.3057 37541TIP3 H169197 7.092 1.310 4.448 -0.6815 0.0656 0.5297 37541TIP3 H269198 6.974 1.404 4.459 0.1617 1.1843 0.1956 37542TIP3 OH269199 5.013 2.994 0.538 0.4863 -0.1205 0.0409 37542TIP3 H169200 5.059 2.910 0.539 -1.7613 -1.4294 0.5238 37542TIP3 H269201 4.988 3.006 0.446 1.3983 0.4190 -0.1571 37543TIP3 OH269202 3.888 3.562 4.039 0.2323 0.3378 0.5364 37543TIP3 H169203 3.952 3.550 3.969 1.0407 -1.0219 1.4741 37543TIP3 H269204 3.817 3.501 4.018 -0.0031 0.6556 0.3852 37544TIP3 OH269205 2.111 7.260 3.100 0.1773 0.1902 -0.3961 37544TIP3 H169206 2.071 7.178 3.130 -0.3522 0.4212 -0.4717 37544TIP3 H269207 2.169 7.233 3.029 0.2368 -0.1577 -0.2201 37545TIP3 OH269208 7.265 0.922 2.663 -0.2407 0.0122 -0.0118 37545TIP3 H169209 7.244 0.968 2.582 -1.3068 0.9030 0.7308 37545TIP3 H269210 7.354 0.950 2.685 0.5313 -1.1720 -1.4657 37546TIP3 OH269211 8.522 0.131 2.084 -0.0849 -0.0016 0.9010 37546TIP3 H169212 8.540 0.095 2.171 1.2557 -1.6267 -0.0013 37546TIP3 H269213 8.427 0.134 2.079 -0.1939 -0.5266 2.1601 37547TIP3 OH269214 2.944 5.360 0.938 0.0725 -0.4571 -0.4390 37547TIP3 H169215 2.992 5.334 0.859 -0.8375 -2.8129 -0.2958 37547TIP3 H269216 2.982 5.307 1.008 -1.0680 -0.5450 0.1377 37548TIP3 OH269217 6.060 9.947 2.178 -0.0380 0.8350 0.2731 37548TIP3 H169218 5.987 9.891 2.205 -0.7286 1.9438 0.7899 37548TIP3 H269219 6.114 9.890 2.123 -1.0978 -0.1225 0.1637 37549TIP3 OH269220 9.849 7.252 11.369 0.0158 -0.0467 -0.1165 37549TIP3 H169221 9.933 7.251 11.415 -0.2163 0.6112 0.3406 37549TIP3 H269222 9.870 7.223 11.280 0.2523 -2.7105 0.7120 37550TIP3 OH269223 8.973 1.135 12.041 -0.4483 0.1204 0.5857 37550TIP3 H169224 8.902 1.184 12.083 -1.9607 -1.1467 -0.3957 37550TIP3 H269225 8.932 1.092 11.966 1.0900 -1.6690 0.6997 37551TIP3 OH269226 8.183 6.002 0.435 1.2580 0.2022 -0.4285 37551TIP3 H169227 8.096 5.982 0.402 -0.2838 1.2415 2.6080 37551TIP3 H269228 8.189 6.098 0.430 0.9531 0.4176 2.0038 37552TIP3 OH269229 11.511 8.086 12.862 0.3199 0.5698 0.1827 37552TIP3 H169230 11.445 8.030 12.821 1.5594 -0.4597 -0.4668 37552TIP3 H269231 11.534 8.040 12.943 1.0288 0.3351 -0.1426 37553TIP3 OH269232 11.199 11.535 3.625 0.4025 -0.4021 -0.5176 37553TIP3 H169233 11.147 11.506 3.551 2.0313 0.1602 -1.9324 37553TIP3 H269234 11.256 11.603 3.590 0.1495 1.0227 1.6003 37554TIP3 OH269235 3.340 1.818 12.203 -0.2733 0.1516 0.5265 37554TIP3 H169236 3.308 1.879 12.269 -0.8259 0.2169 0.2079 37554TIP3 H269237 3.419 1.780 12.241 -0.1038 0.8298 0.8593 37555TIP3 OH269238 8.583 11.701 3.808 -0.5459 -0.3199 -0.2834 37555TIP3 H169239 8.511 11.726 3.864 1.2570 0.6700 1.7301 37555TIP3 H269240 8.591 11.772 3.745 -0.4807 0.2327 0.3455 37556TIP3 OH269241 7.975 4.640 8.411 -0.8204 -0.5162 -0.3798 37556TIP3 H169242 7.899 4.638 8.353 -2.8682 -0.8450 2.1186 37556TIP3 H269243 8.015 4.553 8.400 -3.1282 -1.8643 0.9685 37557TIP3 OH269244 3.172 3.505 10.117 -0.1309 -0.6302 -0.6824 37557TIP3 H169245 3.163 3.531 10.026 -1.1346 -0.7354 -0.6282 37557TIP3 H269246 3.228 3.572 10.156 -1.0885 0.3877 -0.9930 37558TIP3 OH269247 5.766 3.182 10.268 -0.0987 0.5786 0.3562 37558TIP3 H169248 5.688 3.128 10.252 0.5038 0.1502 -1.3923 37558TIP3 H269249 5.763 3.200 10.362 -0.8416 -1.7026 0.8545 37559TIP3 OH269250 8.974 8.543 0.062 0.2360 0.5724 0.5216 37559TIP3 H169251 8.900 8.496 0.023 0.4477 0.6678 0.0009 37559TIP3 H269252 9.050 8.516 0.010 0.1397 2.7141 -0.8866 37560TIP3 OH269253 0.522 11.006 1.327 -0.0643 0.0951 0.2896 37560TIP3 H169254 0.594 11.033 1.385 -0.7926 1.8670 0.4541 37560TIP3 H269255 0.520 10.911 1.333 2.8792 -0.1214 -0.4820 37561TIP3 OH269256 7.403 9.544 11.118 0.3383 0.0539 0.1206 37561TIP3 H169257 7.443 9.600 11.051 2.5753 -0.9264 0.5719 37561TIP3 H269258 7.395 9.458 11.076 -0.0298 -0.0959 0.4941 37562TIP3 OH269259 3.333 0.199 1.160 0.3563 0.0793 -0.2544 37562TIP3 H169260 3.331 0.283 1.205 -1.5329 -1.1275 2.2390 37562TIP3 H269261 3.264 0.205 1.094 0.6798 0.7073 -0.5341 37563TIP3 OH269262 1.682 6.165 3.240 -0.1211 0.9189 -0.3183 37563TIP3 H169263 1.648 6.202 3.158 -2.7637 1.1606 0.7951 37563TIP3 H269264 1.640 6.079 3.247 0.4989 0.6729 0.5354 37564TIP3 OH269265 0.547 1.133 11.685 0.1085 -0.3974 0.2582 37564TIP3 H169266 0.498 1.093 11.614 0.3294 0.3158 -0.3073 37564TIP3 H269267 0.584 1.059 11.733 0.5775 -0.8736 -0.8131 37565TIP3 OH269268 0.266 0.528 0.207 -0.3205 -0.1031 0.4950 37565TIP3 H169269 0.194 0.531 0.271 -1.6424 -0.2135 -0.9300 37565TIP3 H269270 0.244 0.595 0.143 -0.1703 -1.4187 -0.9990 37566TIP3 OH269271 9.880 11.686 11.111 0.4666 -0.5091 0.1299 37566TIP3 H169272 9.806 11.745 11.123 0.4428 -0.0707 -1.8011 37566TIP3 H269273 9.956 11.744 11.102 0.5828 -0.8034 -0.8824 37567TIP3 OH269274 7.337 5.530 11.447 0.1450 -0.0553 0.6029 37567TIP3 H169275 7.378 5.447 11.423 -1.3752 -1.3205 2.0928 37567TIP3 H269276 7.402 5.574 11.502 -0.0607 -1.6359 2.2401 37568TIP3 OH269277 10.380 11.501 2.973 -0.3840 -0.1155 0.0970 37568TIP3 H169278 10.470 11.505 2.940 -0.6829 1.1088 -0.6168 37568TIP3 H269279 10.327 11.534 2.901 -1.2299 0.9065 1.1622 37569TIP3 OH269280 3.428 10.098 3.308 -0.0887 -0.3883 -0.4381 37569TIP3 H169281 3.398 10.188 3.319 1.2726 0.0699 -0.3981 37569TIP3 H269282 3.380 10.049 3.375 -0.1430 0.4661 0.1559 37570TIP3 OH269283 8.363 4.382 9.170 -0.1069 0.0405 0.3101 37570TIP3 H169284 8.293 4.422 9.118 0.5838 0.4719 -0.3064 37570TIP3 H269285 8.433 4.447 9.170 -0.0536 0.0214 1.7384 37571TIP3 OH269286 0.325 2.701 13.130 0.6834 1.0871 -0.0183 37571TIP3 H169287 0.239 2.721 13.093 0.0655 0.6274 1.1131 37571TIP3 H269288 0.328 2.751 13.212 0.5162 -0.6606 1.1084 37572TIP3 OH269289 9.053 4.259 10.138 -0.1984 -0.2086 -0.4725 37572TIP3 H169290 9.143 4.286 10.117 -0.1076 0.2967 0.4937 37572TIP3 H269291 9.003 4.341 10.138 -0.2084 -0.1899 1.1306 37573TIP3 OH269292 0.912 2.287 4.156 0.2962 -0.3797 0.6473 37573TIP3 H169293 0.955 2.302 4.240 -0.1038 -1.5788 1.0783 37573TIP3 H269294 0.818 2.286 4.177 0.1785 -0.3888 0.1410 37574TIP3 OH269295 0.082 10.614 8.497 -0.1829 -0.5726 -0.4676 37574TIP3 H169296 0.006 10.654 8.454 0.2399 0.5586 -0.2115 37574TIP3 H269297 0.155 10.635 8.439 0.2357 0.1091 0.2902 37575TIP3 OH269298 1.719 9.334 10.513 -0.5605 0.2345 0.2067 37575TIP3 H169299 1.722 9.238 10.510 0.0180 0.0956 2.7907 37575TIP3 H269300 1.625 9.354 10.519 -0.7595 -0.0547 -1.3751 37576TIP3 OH269301 4.774 7.362 1.990 0.2817 -0.6509 -0.7017 37576TIP3 H169302 4.724 7.435 1.954 1.2976 0.8363 0.7870 37576TIP3 H269303 4.747 7.357 2.082 1.9970 -0.5481 -0.1593 37577TIP3 OH269304 1.634 6.518 12.662 -0.4866 0.3270 0.4432 37577TIP3 H169305 1.549 6.500 12.704 -1.1576 1.3267 -0.4405 37577TIP3 H269306 1.612 6.539 12.571 0.7943 -0.1761 0.0008 37578TIP3 OH269307 10.009 6.698 9.621 -0.1268 0.0597 -0.3071 37578TIP3 H169308 10.033 6.609 9.595 -0.5121 0.2012 -1.2085 37578TIP3 H269309 10.090 6.738 9.651 -0.2645 -1.1411 1.8420 37579TIP3 OH269310 5.536 6.380 4.682 -0.0236 0.0798 0.0239 37579TIP3 H169311 5.626 6.375 4.650 1.2156 1.0464 3.0104 37579TIP3 H269312 5.537 6.454 4.744 -2.9358 0.2275 0.0118 37580TIP3 OH269313 9.129 7.188 3.191 -0.0388 -0.2142 -0.2467 37580TIP3 H169314 9.171 7.152 3.113 2.1053 -2.3712 1.7329 37580TIP3 H269315 9.202 7.212 3.249 -1.5411 0.8626 1.3135 37581TIP3 OH269316 7.053 10.960 0.055 -0.1242 0.7760 0.1985 37581TIP3 H169317 7.054 10.889 0.119 1.6748 0.0682 -0.5394 37581TIP3 H269318 7.030 11.038 0.106 -1.8756 -0.2506 1.0675 37582TIP3 OH269319 2.911 4.759 11.757 -0.0226 -0.6375 -0.1061 37582TIP3 H169320 2.970 4.820 11.714 -0.7488 -0.4891 -0.9387 37582TIP3 H269321 2.958 4.730 11.835 0.9792 -0.2438 -0.5471 37583TIP3 OH269322 4.943 10.493 1.859 -0.1213 -0.0705 0.1507 37583TIP3 H169323 5.000 10.417 1.871 -0.6938 -0.5856 -0.3488 37583TIP3 H269324 4.854 10.458 1.867 -0.3866 0.5529 -0.0505 37584TIP3 OH269325 3.760 6.833 3.868 0.1828 0.1502 -0.0194 37584TIP3 H169326 3.811 6.758 3.896 1.3635 0.8551 -0.2344 37584TIP3 H269327 3.733 6.812 3.778 -0.5042 -0.5113 0.3277 37585TIP3 OH269328 7.375 8.823 3.474 0.4720 0.0479 0.1455 37585TIP3 H169329 7.421 8.760 3.530 0.4827 0.1008 0.1977 37585TIP3 H269330 7.320 8.770 3.417 0.5987 -0.0169 0.0819 37586TIP3 OH269331 1.052 10.053 9.895 -0.1867 0.6527 -0.1712 37586TIP3 H169332 0.992 10.049 9.970 1.7019 1.9599 1.5237 37586TIP3 H269333 1.117 9.985 9.913 0.0645 0.6996 -0.8748 37587TIP3 OH269334 8.572 5.789 13.043 0.5395 0.7259 0.1238 37587TIP3 H169335 8.659 5.753 13.025 1.1430 2.6749 -1.1237 37587TIP3 H269336 8.523 5.773 12.963 -0.0748 0.2069 0.5940 37588TIP3 OH269337 11.488 9.981 11.346 0.6021 -0.2517 -0.1573 37588TIP3 H169338 11.440 10.013 11.423 0.4308 2.1948 -1.2050 37588TIP3 H269339 11.548 10.052 11.325 2.1200 -1.7465 -1.0936 37589TIP3 OH269340 1.233 2.595 11.926 -0.4322 0.5847 -0.3671 37589TIP3 H169341 1.145 2.594 11.965 -1.2628 0.3423 -2.1284 37589TIP3 H269342 1.269 2.680 11.950 -1.3547 0.9000 -0.0499 37590TIP3 OH269343 11.603 1.160 9.167 0.6426 -0.5751 -0.3292 37590TIP3 H169344 11.551 1.140 9.245 0.1345 -1.5996 -0.9013 37590TIP3 H269345 11.555 1.117 9.095 2.2910 -1.5909 -0.8678 37591TIP3 OH269346 9.794 10.509 1.847 0.2725 0.3936 0.7226 37591TIP3 H169347 9.701 10.518 1.826 0.1009 -0.6224 1.0107 37591TIP3 H269348 9.818 10.423 1.815 1.6551 1.4234 -1.2227 37592TIP3 OH269349 6.554 7.869 9.587 0.3335 -0.8725 0.8060 37592TIP3 H169350 6.601 7.843 9.509 0.5153 0.2343 0.5215 37592TIP3 H269351 6.615 7.928 9.633 -1.0161 1.3096 -0.0189 37593TIP3 OH269352 7.966 1.723 9.825 0.0195 -0.3889 -0.2223 37593TIP3 H169353 8.007 1.696 9.906 1.7028 -0.1104 -0.9326 37593TIP3 H269354 7.989 1.816 9.816 -1.2132 -0.0794 -0.4063 37594TIP3 OH269355 1.210 7.971 3.292 0.3863 -0.0299 -0.4651 37594TIP3 H169356 1.133 7.917 3.309 -1.5002 1.7386 -2.7098 37594TIP3 H269357 1.283 7.909 3.291 -0.9106 -1.7568 1.8131 37595TIP3 OH269358 11.710 3.995 12.734 -0.3143 0.1578 -0.0159 37595TIP3 H169359 11.675 4.072 12.780 0.7973 -0.5359 2.1072 37595TIP3 H269360 11.788 3.970 12.784 1.5647 -0.1278 -2.8621 37596TIP3 OH269361 4.252 11.765 12.964 -0.1826 0.3769 0.2307 37596TIP3 H169362 4.209 11.735 12.884 2.0253 -1.8131 -0.2685 37596TIP3 H269363 4.343 11.783 12.938 0.1562 1.3486 1.9012 37597TIP3 OH269364 2.937 6.109 2.096 0.1921 -0.0168 -0.3495 37597TIP3 H169365 2.932 6.151 2.182 2.9359 -2.4003 1.1302 37597TIP3 H269366 2.989 6.169 2.043 0.6187 0.3150 0.4311 37598TIP3 OH269367 5.539 7.776 3.649 0.2236 0.2190 0.0498 37598TIP3 H169368 5.518 7.803 3.560 -1.2419 -1.6069 -0.2350 37598TIP3 H269369 5.506 7.686 3.655 -0.4255 0.5344 2.6556 37599TIP3 OH269370 8.916 7.979 12.968 -0.5594 0.0911 0.4008 37599TIP3 H169371 8.977 7.931 13.024 0.1589 1.2658 0.6588 37599TIP3 H269372 8.941 8.071 12.978 0.0743 0.3071 -2.4043 37600TIP3 OH269373 11.007 8.045 11.929 0.5156 -0.4836 0.4266 37600TIP3 H169374 11.045 7.999 11.853 -0.6492 -0.3185 -0.2812 37600TIP3 H269375 11.004 8.137 11.902 -1.5634 -0.6544 -0.0769 37601TIP3 OH269376 7.159 2.226 0.115 0.0258 0.0167 -0.0669 37601TIP3 H169377 7.252 2.215 0.097 0.0497 0.1193 -0.0071 37601TIP3 H269378 7.137 2.151 0.171 0.0290 -0.1107 -0.2374 37602TIP3 OH269379 3.156 5.362 11.695 0.2043 0.2849 0.2608 37602TIP3 H169380 3.142 5.457 11.688 2.2369 0.7042 1.3097 37602TIP3 H269381 3.172 5.347 11.788 -2.4401 -1.5023 0.5371 37603TIP3 OH269382 11.237 0.829 10.666 -0.0245 -0.4876 -0.1130 37603TIP3 H169383 11.168 0.810 10.729 -0.7453 0.9051 -0.4373 37603TIP3 H269384 11.212 0.780 10.587 -0.5922 -0.0697 -0.1949 37604TIP3 OH269385 2.581 10.129 9.412 -0.0490 -0.3826 0.5622 37604TIP3 H169386 2.538 10.044 9.410 -0.2917 -0.2648 0.6532 37604TIP3 H269387 2.640 10.128 9.336 0.0204 -0.6664 0.6191 37605TIP3 OH269388 0.598 5.802 8.858 0.2463 -0.4358 -0.7006 37605TIP3 H169389 0.529 5.735 8.859 0.8339 -1.0649 -0.1786 37605TIP3 H269390 0.655 5.776 8.786 -1.3954 1.5488 -2.8258 37606TIP3 OH269391 8.272 2.782 13.184 0.1031 0.5211 -0.2966 37606TIP3 H169392 8.209 2.749 13.248 0.5893 0.4243 0.1387 37606TIP3 H269393 8.275 2.714 13.117 0.0643 0.3256 -0.1020 37607TIP3 OH269394 8.080 8.661 4.606 -0.3751 0.2550 0.1663 37607TIP3 H169395 8.040 8.746 4.588 -1.3302 -0.0042 0.9485 37607TIP3 H269396 8.161 8.682 4.653 -1.0529 0.7355 1.1711 37608TIP3 OH269397 1.138 7.774 2.804 0.3434 0.0868 -0.5193 37608TIP3 H169398 1.142 7.857 2.851 0.0971 0.2606 -0.8022 37608TIP3 H269399 1.209 7.722 2.842 0.1055 0.2010 0.0815 37609TIP3 OH269400 9.543 6.898 0.360 -0.3825 0.4424 -0.1297 37609TIP3 H169401 9.575 6.815 0.326 -0.6529 0.4711 -0.4506 37609TIP3 H269402 9.462 6.876 0.407 -0.5083 0.5391 -0.3002 37610TIP3 OH269403 1.342 2.786 1.570 -0.1363 -0.0647 0.0632 37610TIP3 H169404 1.283 2.861 1.562 -1.5509 -1.2498 -1.1687 37610TIP3 H269405 1.424 2.823 1.605 -1.5283 1.6544 1.7079 37611TIP3 OH269406 3.373 4.977 5.350 0.0862 -0.0252 0.7339 37611TIP3 H169407 3.366 4.942 5.262 -0.1923 0.9188 0.3655 37611TIP3 H269408 3.465 4.963 5.375 0.2855 0.1524 0.1046 37612TIP3 OH269409 1.330 4.052 3.293 0.0830 0.2370 -0.9775 37612TIP3 H169410 1.267 4.111 3.334 0.7267 -0.0085 0.4031 37612TIP3 H269411 1.412 4.067 3.340 0.0507 -2.4738 0.1392 37613TIP3 OH269412 5.209 7.102 0.722 -0.3021 -0.5948 0.3083 37613TIP3 H169413 5.143 7.071 0.784 0.3286 0.2665 1.4298 37613TIP3 H269414 5.236 7.188 0.755 -0.0826 -0.0133 -1.2601 37614TIP3 OH269415 7.462 7.719 4.640 0.2329 0.0677 0.3575 37614TIP3 H169416 7.369 7.699 4.629 0.1208 1.3722 -1.6014 37614TIP3 H269417 7.464 7.808 4.673 0.7904 -0.0315 0.5956 37615TIP3 OH269418 0.332 5.112 0.612 0.2146 0.2129 0.4273 37615TIP3 H169419 0.243 5.090 0.643 -0.2011 -0.6650 -1.2998 37615TIP3 H269420 0.363 5.032 0.569 0.4630 1.5592 -2.0440 37616TIP3 OH269421 3.322 9.601 2.771 0.3054 0.3147 0.3095 37616TIP3 H169422 3.297 9.527 2.715 1.5372 -1.2232 1.7397 37616TIP3 H269423 3.408 9.578 2.805 0.7471 2.4565 0.7651 37617TIP3 OH269424 3.198 11.086 11.216 0.3985 0.1825 -0.7318 37617TIP3 H169425 3.194 11.077 11.311 0.2397 1.6001 -0.5909 37617TIP3 H269426 3.123 11.037 11.184 0.4832 -0.3485 -0.1403 37618TIP3 OH269427 3.484 5.741 1.110 0.2010 -0.2709 -0.5563 37618TIP3 H169428 3.509 5.649 1.118 0.2753 -0.2739 -0.8314 37618TIP3 H269429 3.558 5.782 1.066 0.6254 0.1247 0.5012 37619TIP3 OH269430 3.501 2.318 12.249 -0.0594 0.5113 -0.4863 37619TIP3 H169431 3.475 2.301 12.159 2.1756 1.1968 -1.3320 37619TIP3 H269432 3.472 2.408 12.265 0.9793 0.9681 -1.1109 37620TIP3 OH269433 2.429 1.230 13.156 0.2373 0.1855 0.0167 37620TIP3 H169434 2.354 1.179 13.186 0.3252 0.7219 1.2105 37620TIP3 H269435 2.480 1.170 13.102 -0.3112 -0.5952 0.3560 37621TIP3 OH269436 10.469 5.410 0.952 -0.0932 -0.0730 -0.1283 37621TIP3 H169437 10.472 5.480 1.017 -0.2121 0.3159 -0.5415 37621TIP3 H269438 10.502 5.450 0.872 0.5488 -0.6899 -0.1901 37622TIP3 OH269439 11.032 7.514 4.564 -0.2600 -0.8577 0.0006 37622TIP3 H169440 10.963 7.576 4.541 -0.6244 -1.0107 0.6288 37622TIP3 H269441 11.112 7.551 4.527 -0.3658 0.2914 0.8434 37623TIP3 OH269442 2.873 11.247 1.896 -0.1529 0.0463 -0.2498 37623TIP3 H169443 2.888 11.207 1.810 2.6284 1.0683 -0.3267 37623TIP3 H269444 2.915 11.186 1.957 -1.3792 -0.2398 0.3418 37624TIP3 OH269445 5.611 7.522 10.823 -0.7854 -0.1756 0.1387 37624TIP3 H169446 5.680 7.522 10.756 -1.1417 0.9018 -0.2432 37624TIP3 H269447 5.618 7.436 10.864 2.2414 0.6499 1.6308 37625TIP3 OH269448 9.728 1.930 1.300 0.0679 0.4103 0.1526 37625TIP3 H169449 9.702 1.991 1.369 -0.0895 0.5284 -0.0077 37625TIP3 H269450 9.650 1.922 1.245 0.0861 0.0633 0.1707 37626TIP3 OH269451 8.273 4.464 2.494 0.9267 -0.8279 -0.6030 37626TIP3 H169452 8.178 4.466 2.496 0.9228 -0.4598 -1.1789 37626TIP3 H269453 8.300 4.536 2.551 0.8669 -1.2589 -0.0229 37627TIP3 OH269454 11.698 8.034 3.456 -0.0886 0.0576 -0.3752 37627TIP3 H169455 11.767 8.071 3.400 0.6670 -0.8765 -0.0958 37627TIP3 H269456 11.695 8.094 3.531 1.3536 -0.5719 0.2352 37628TIP3 OH269457 9.024 8.756 9.104 -0.1962 -0.2903 0.0067 37628TIP3 H169458 9.071 8.839 9.106 0.7603 -0.7982 -0.5476 37628TIP3 H269459 8.938 8.777 9.066 0.3914 0.2812 -1.0328 37629TIP3 OH269460 1.743 3.174 11.010 -0.5210 0.3085 0.2150 37629TIP3 H169461 1.773 3.256 11.048 -0.7795 0.6137 -0.2240 37629TIP3 H269462 1.677 3.141 11.071 0.7664 -0.4345 1.2537 37630TIP3 OH269463 1.407 8.683 4.500 -0.3533 0.2643 -0.1750 37630TIP3 H169464 1.327 8.733 4.486 -0.4920 0.4832 1.2651 37630TIP3 H269465 1.389 8.598 4.459 -0.4448 1.0430 -1.8500 37631TIP3 OH269466 3.572 3.577 4.726 0.3657 0.3424 -0.3374 37631TIP3 H169467 3.557 3.668 4.749 0.0241 0.6095 -1.5661 37631TIP3 H269468 3.490 3.548 4.686 -0.8898 -1.6017 3.1763 37632TIP3 OH269469 11.443 11.588 1.038 0.1217 -0.2763 -0.6141 37632TIP3 H169470 11.377 11.653 1.018 -0.5425 -1.0104 -0.8652 37632TIP3 H269471 11.394 11.509 1.061 0.8766 -0.2783 1.1636 37633TIP3 OH269472 0.630 10.495 2.693 -0.3134 -0.5566 0.0930 37633TIP3 H169473 0.652 10.414 2.646 0.2776 -0.7090 0.6272 37633TIP3 H269474 0.658 10.479 2.783 0.7666 0.6297 -0.0032 37634TIP3 OH269475 9.833 0.642 1.332 -0.0816 -0.5460 0.2016 37634TIP3 H169476 9.788 0.598 1.259 1.7010 -1.1247 -0.6144 37634TIP3 H269477 9.921 0.604 1.332 0.4197 0.5143 1.7477 37635TIP3 OH269478 5.677 5.021 8.540 0.4130 0.1352 0.0748 37635TIP3 H169479 5.766 5.055 8.530 -0.5945 2.8727 -0.4290 37635TIP3 H269480 5.628 5.094 8.578 -1.7233 -1.1639 -0.0635 37636TIP3 OH269481 4.671 3.560 3.089 0.4442 0.0973 0.4394 37636TIP3 H169482 4.583 3.580 3.057 -0.7670 -1.4886 2.5221 37636TIP3 H269483 4.679 3.607 3.172 1.6386 0.3215 0.2230 37637TIP3 OH269484 8.056 5.379 10.606 -0.1404 -0.2278 0.0503 37637TIP3 H169485 8.115 5.350 10.537 -0.7937 -0.5680 -0.3691 37637TIP3 H269486 8.091 5.465 10.632 0.4840 -0.3836 -0.2454 37638TIP3 OH269487 7.321 9.212 9.633 -0.0926 0.3178 0.2684 37638TIP3 H169488 7.366 9.296 9.628 -0.1283 0.3207 -0.0214 37638TIP3 H269489 7.364 9.165 9.704 0.4858 0.2547 -0.1165 37639TIP3 OH269490 4.117 6.739 4.639 0.1652 0.0023 -0.3960 37639TIP3 H169491 4.034 6.703 4.670 0.4878 0.2733 0.8255 37639TIP3 H269492 4.184 6.689 4.686 0.6957 0.0583 -1.0709 37640TIP3 OH269493 10.889 5.766 4.004 -0.4980 -0.5801 -0.6157 37640TIP3 H169494 10.950 5.693 4.006 0.2464 0.0301 -0.0307 37640TIP3 H269495 10.810 5.734 4.049 -0.8626 -1.5756 -1.9251 37641TIP3 OH269496 0.823 3.907 2.945 -0.2775 0.0816 -0.1096 37641TIP3 H169497 0.851 3.881 3.033 -2.6060 0.2561 0.7391 37641TIP3 H269498 0.862 3.842 2.887 0.0828 -0.9084 1.2094 37642TIP3 OH269499 2.231 1.456 1.025 -0.2118 0.0601 -0.0196 37642TIP3 H169500 2.291 1.468 0.951 0.9923 -0.8145 0.7871 37642TIP3 H269501 2.144 1.474 0.988 0.6507 4.0148 -0.6324 37643TIP3 OH269502 4.275 2.730 11.035 0.3559 -0.5241 -0.6750 37643TIP3 H169503 4.190 2.771 11.056 0.1127 -1.6997 0.8837 37643TIP3 H269504 4.335 2.765 11.101 1.1540 0.4279 -1.8735 37644TIP3 OH269505 7.937 8.442 1.651 -0.0332 -0.8054 -0.4569 37644TIP3 H169506 7.995 8.393 1.710 -1.1765 -1.7197 -0.0592 37644TIP3 H269507 7.945 8.533 1.679 -0.8121 -1.2538 1.3698 37645TIP3 OH269508 1.500 7.313 0.508 0.5157 0.1018 -0.3520 37645TIP3 H169509 1.532 7.254 0.576 -0.6218 0.6100 0.6702 37645TIP3 H269510 1.407 7.290 0.500 0.3814 0.8331 -0.9133 37646TIP3 OH269511 0.529 6.563 2.024 -0.3605 -0.0955 0.5603 37646TIP3 H169512 0.467 6.575 1.952 -1.2326 -0.8576 1.1578 37646TIP3 H269513 0.526 6.469 2.043 0.9728 -0.1400 0.6220 37647TIP3 OH269514 9.000 8.115 8.730 -0.3878 -0.0461 -0.3931 37647TIP3 H169515 8.979 8.026 8.760 2.7362 -1.0724 -0.8805 37647TIP3 H269516 8.964 8.120 8.642 1.9102 -2.0498 -1.5619 37648TIP3 OH269517 9.306 5.678 9.673 -0.1363 -0.0106 -0.6255 37648TIP3 H169518 9.247 5.688 9.599 -1.8506 -0.2989 0.6625 37648TIP3 H269519 9.308 5.584 9.690 0.4073 0.0313 -0.4233 37649TIP3 OH269520 1.330 0.920 9.283 -0.2674 0.6149 0.0896 37649TIP3 H169521 1.249 0.969 9.286 -1.0033 -0.5792 0.4277 37649TIP3 H269522 1.341 0.886 9.372 -1.7536 -2.8402 -0.8762 37650TIP3 OH269523 6.990 2.015 3.861 0.3240 -0.1892 -0.0884 37650TIP3 H169524 7.019 1.933 3.902 -0.8174 -0.6081 -0.0870 37650TIP3 H269525 6.979 2.075 3.934 -1.1587 -0.7662 0.1922 37651TIP3 OH269526 9.383 5.788 11.349 0.4993 -0.6630 -0.4672 37651TIP3 H169527 9.299 5.824 11.376 0.9524 -0.2663 0.4802 37651TIP3 H269528 9.383 5.699 11.382 1.0726 -0.1627 0.9866 37652TIP3 OH269529 7.005 10.513 11.092 0.2857 -0.0293 0.1925 37652TIP3 H169530 7.002 10.604 11.061 0.4027 0.4170 1.4401 37652TIP3 H269531 6.937 10.469 11.041 -1.6534 1.3698 1.3932 37653TIP3 OH269532 10.452 5.247 10.477 0.1796 0.2083 0.3444 37653TIP3 H169533 10.459 5.176 10.413 -1.4344 -0.1951 0.5627 37653TIP3 H269534 10.372 5.293 10.453 1.1162 1.8699 0.3163 37654TIP3 OH269535 10.400 7.644 12.700 0.2467 -0.1058 0.0525 37654TIP3 H169536 10.385 7.586 12.774 -0.1197 0.1922 0.2126 37654TIP3 H269537 10.319 7.693 12.690 0.6085 0.5037 0.0237 37655TIP3 OH269538 2.765 3.168 9.636 -0.6595 -0.2899 0.6263 37655TIP3 H169539 2.856 3.163 9.666 -0.4907 0.4908 0.2692 37655TIP3 H269540 2.758 3.102 9.568 0.4684 1.5677 -1.4084 37656TIP3 OH269541 8.330 1.530 2.364 0.2179 -0.1399 0.3454 37656TIP3 H169542 8.305 1.618 2.393 -0.1295 0.6265 -2.0754 37656TIP3 H269543 8.247 1.482 2.361 0.1072 0.0801 -0.2772 37657TIP3 OH269544 10.784 10.743 0.472 -0.1065 0.4159 -1.0664 37657TIP3 H169545 10.805 10.727 0.380 -0.2020 2.5926 -1.5097 37657TIP3 H269546 10.844 10.812 0.499 -1.8297 1.6983 -0.2993 37658TIP3 OH269547 6.051 10.203 3.660 0.1303 -0.0191 0.0825 37658TIP3 H169548 6.035 10.135 3.594 0.2379 -0.1310 0.1714 37658TIP3 H269549 5.968 10.250 3.666 0.6287 1.1650 -1.4563 37659TIP3 OH269550 9.128 11.055 3.929 0.1597 0.2327 -0.4678 37659TIP3 H169551 9.223 11.062 3.941 -0.0133 0.2889 1.0326 37659TIP3 H269552 9.099 11.145 3.915 -0.0212 0.6655 2.2217 37660TIP3 OH269553 4.387 2.495 10.482 0.5205 -0.6676 0.6738 37660TIP3 H169554 4.453 2.499 10.552 0.6156 3.0048 0.5734 37660TIP3 H269555 4.437 2.474 10.403 1.0117 -1.2283 1.1300 37661TIP3 OH269556 7.006 8.873 4.462 -0.5557 0.0626 -0.0848 37661TIP3 H169557 6.946 8.878 4.388 -1.8049 1.3823 0.9455 37661TIP3 H269558 7.079 8.929 4.437 -0.6281 -0.0665 -0.6009 37662TIP3 OH269559 3.449 4.802 9.652 0.4632 0.4877 0.3489 37662TIP3 H169560 3.360 4.786 9.621 1.3650 -1.5912 -1.4557 37662TIP3 H269561 3.502 4.807 9.573 2.1932 -0.1108 1.3990 37663TIP3 OH269562 7.780 0.388 1.433 0.2086 -0.3312 0.0682 37663TIP3 H169563 7.704 0.331 1.440 -1.5686 1.5613 -2.1178 37663TIP3 H269564 7.815 0.372 1.346 0.7114 0.6603 0.0679 37664TIP3 OH269565 3.544 7.873 4.135 0.8029 -0.1611 -0.5276 37664TIP3 H169566 3.521 7.797 4.082 -1.5717 0.3177 -0.2692 37664TIP3 H269567 3.576 7.938 4.071 -2.5108 0.6047 -1.6056 37665TIP3 OH269568 8.115 6.956 10.093 -0.0853 -0.3398 0.2408 37665TIP3 H169569 8.020 6.964 10.088 0.0837 1.6125 -0.7359 37665TIP3 H269570 8.144 7.037 10.135 1.1894 -0.6001 -0.0819 37666TIP3 OH269571 10.905 4.853 7.674 0.2498 -0.2437 -0.2703 37666TIP3 H169572 10.940 4.817 7.592 -1.7178 -0.8861 -0.8953 37666TIP3 H269573 10.864 4.778 7.717 0.6662 0.2386 0.9909 37667TIP3 OH269574 3.066 8.169 0.678 -0.6844 0.2448 0.1036 37667TIP3 H169575 3.001 8.106 0.709 -2.4043 1.9286 0.1385 37667TIP3 H269576 3.074 8.232 0.750 0.2639 0.6070 -0.2988 37668TIP3 OH269577 10.688 3.344 2.361 0.1854 0.0981 -0.7721 37668TIP3 H169578 10.775 3.352 2.321 1.0584 -1.5588 0.6678 37668TIP3 H269579 10.702 3.365 2.453 -0.4386 -2.3565 -0.0534 37669TIP3 OH269580 11.431 8.395 11.474 -0.5373 -0.0105 -0.2081 37669TIP3 H169581 11.352 8.344 11.489 -1.4763 1.5674 0.4582 37669TIP3 H269582 11.423 8.427 11.385 -0.6349 0.1123 -0.1554 37670TIP3 OH269583 2.555 9.224 3.203 0.4568 0.4696 -0.7018 37670TIP3 H169584 2.540 9.318 3.193 0.1498 0.3718 -1.2241 37670TIP3 H269585 2.469 9.185 3.185 0.1546 0.1903 1.2047 37671TIP3 OH269586 6.475 3.139 12.383 0.0422 0.3767 0.0101 37671TIP3 H169587 6.427 3.218 12.360 -0.6250 -1.0058 -4.0579 37671TIP3 H269588 6.409 3.081 12.421 0.0103 0.8312 0.6750 37672TIP3 OH269589 3.288 10.862 12.705 -0.2419 -0.8526 0.0746 37672TIP3 H169590 3.368 10.835 12.660 0.1675 0.1907 0.1594 37672TIP3 H269591 3.255 10.936 12.654 -1.3331 -1.4631 -0.1387 37673TIP3 OH269592 6.510 11.689 11.487 -0.0886 0.3465 0.3016 37673TIP3 H169593 6.555 11.754 11.540 1.0652 1.0779 -1.4689 37673TIP3 H269594 6.465 11.633 11.550 -0.2032 2.1709 1.9308 37674TIP3 OH269595 10.283 6.434 0.749 -0.1288 0.6637 0.3352 37674TIP3 H169596 10.317 6.435 0.839 -0.3783 -0.6210 0.4657 37674TIP3 H269597 10.193 6.402 0.758 0.5518 -1.6771 -0.5603 37675TIP3 OH269598 5.511 9.684 11.397 0.2197 -0.2017 0.2706 37675TIP3 H169599 5.416 9.694 11.404 0.3253 -0.0211 1.8756 37675TIP3 H269600 5.523 9.611 11.337 -0.9987 -1.0730 1.0410 37676TIP3 OH269601 8.124 2.821 2.159 -0.8572 -0.4908 -0.1006 37676TIP3 H169602 8.038 2.862 2.166 -1.8793 -2.5556 0.4400 37676TIP3 H269603 8.112 2.734 2.198 1.9965 -0.1486 1.8330 37677TIP3 OH269604 5.115 1.403 4.170 0.4172 -0.2832 0.7957 37677TIP3 H169605 5.074 1.400 4.084 -0.2467 -1.2707 1.1357 37677TIP3 H269606 5.121 1.496 4.190 -1.0332 -0.0892 0.4391 37678TIP3 OH269607 10.869 0.204 1.330 0.2344 -0.0019 0.1655 37678TIP3 H169608 10.931 0.239 1.394 -1.9684 1.6452 1.5535 37678TIP3 H269609 10.787 0.198 1.378 -1.5282 1.2044 -2.4710 37679TIP3 OH269610 5.221 7.934 2.488 -0.4107 -0.4613 0.3702 37679TIP3 H169611 5.174 7.974 2.561 1.0076 2.0368 0.0228 37679TIP3 H269612 5.153 7.918 2.422 -1.0939 1.2529 0.6128 37680TIP3 OH269613 3.869 2.380 12.806 0.0014 -0.0381 0.2642 37680TIP3 H169614 3.785 2.421 12.792 0.8939 3.0283 2.7121 37680TIP3 H269615 3.930 2.426 12.748 0.3269 -1.0113 -0.1985 37681TIP3 OH269616 2.108 2.234 0.873 -0.0591 -0.5343 0.2212 37681TIP3 H169617 2.108 2.254 0.779 0.6562 0.2699 0.3692 37681TIP3 H269618 2.109 2.320 0.915 1.9105 -0.8446 0.9269 37682TIP3 OH269619 7.635 1.834 0.474 -0.0896 0.5840 0.4932 37682TIP3 H169620 7.588 1.906 0.433 0.8721 2.0712 1.8272 37682TIP3 H269621 7.651 1.771 0.404 -4.3765 -0.2800 0.0538 37683TIP3 OH269622 5.064 9.615 1.328 -0.0044 0.2278 0.0878 37683TIP3 H169623 5.083 9.611 1.234 -0.1236 -1.0299 0.0952 37683TIP3 H269624 4.971 9.594 1.335 0.2196 -0.6977 0.5360 37684TIP3 OH269625 6.134 5.728 9.742 0.4111 0.1552 0.2271 37684TIP3 H169626 6.099 5.640 9.728 0.1200 0.5553 -1.8238 37684TIP3 H269627 6.134 5.738 9.837 2.0216 -2.6508 0.6335 37685TIP3 OH269628 0.909 2.397 9.296 0.0136 0.0683 -0.5393 37685TIP3 H169629 0.830 2.394 9.243 1.1752 1.2846 -2.4950 37685TIP3 H269630 0.976 2.356 9.241 1.1495 0.8463 0.2208 37686TIP3 OH269631 11.680 1.902 11.404 -0.3140 -0.7778 0.4467 37686TIP3 H169632 11.708 1.927 11.316 -2.5201 -0.5330 -0.2460 37686TIP3 H269633 11.722 1.967 11.461 0.8192 -0.6896 -0.4551 37687TIP3 OH269634 5.009 9.270 11.787 0.0096 0.1218 0.4060 37687TIP3 H169635 5.085 9.256 11.844 0.7734 0.0954 -0.5910 37687TIP3 H269636 4.990 9.183 11.751 0.0037 0.2665 0.0501 37688TIP3 OH269637 6.187 9.033 2.645 -0.1640 0.4391 0.2055 37688TIP3 H169638 6.252 9.068 2.584 -0.5304 -1.6003 -1.5077 37688TIP3 H269639 6.222 8.948 2.670 -2.2970 -0.9532 -1.1708 37689TIP3 OH269640 9.031 11.350 2.823 0.2278 -0.1784 -0.5154 37689TIP3 H169641 9.119 11.377 2.851 -0.1979 0.8664 -0.1452 37689TIP3 H269642 9.012 11.273 2.876 0.5470 0.1481 0.0861 37690TIP3 OH269643 8.271 0.213 3.794 -0.4540 -0.6286 0.2271 37690TIP3 H169644 8.316 0.134 3.825 -1.2343 -1.6006 -1.0070 37690TIP3 H269645 8.181 0.184 3.776 -0.4332 0.2009 -1.4320 37691TIP3 OH269646 2.971 7.372 0.036 -1.0083 -0.1152 0.5348 37691TIP3 H169647 2.895 7.319 0.061 -1.1648 0.4044 1.2014 37691TIP3 H269648 2.965 7.449 0.092 -0.7634 0.5968 -0.3951 37692TIP3 OH269649 2.685 0.077 10.410 0.0252 -0.0110 -0.0940 37692TIP3 H169650 2.761 0.134 10.396 -0.2412 0.0409 -1.4190 37692TIP3 H269651 2.719 0.005 10.464 0.2751 1.5694 2.0007 37693TIP3 OH269652 7.320 8.065 0.623 0.3046 0.0495 -0.0443 37693TIP3 H169653 7.395 8.033 0.573 -0.3084 -1.8990 0.2253 37693TIP3 H269654 7.330 8.161 0.622 2.7312 -0.1387 -0.0973 37694TIP3 OH269655 4.193 8.726 9.986 -0.3452 0.2471 -0.4681 37694TIP3 H169656 4.236 8.643 9.964 0.2583 0.2337 0.6856 37694TIP3 H269657 4.103 8.715 9.957 0.0643 -0.2923 -1.5796 37695TIP3 OH269658 2.974 4.761 4.228 0.3745 -0.5515 0.1819 37695TIP3 H169659 2.882 4.780 4.250 -0.5081 -2.3912 -1.5731 37695TIP3 H269660 3.018 4.845 4.234 -1.3340 0.3252 1.4320 37696TIP3 OH269661 2.947 7.205 0.541 -0.0583 -0.1727 -0.4566 37696TIP3 H169662 2.861 7.178 0.508 0.4348 -1.4594 -0.7640 37696TIP3 H269663 2.939 7.201 0.636 0.1131 -1.9435 -0.4785 37697TIP3 OH269664 11.508 6.881 2.983 -0.3789 -0.1508 0.8746 37697TIP3 H169665 11.582 6.874 2.923 0.5017 -0.0048 1.9110 37697TIP3 H269666 11.439 6.924 2.932 -0.2150 -1.4470 -0.5053 37698TIP3 OH269667 9.219 2.681 3.551 -0.7111 -0.3090 -0.1951 37698TIP3 H169668 9.276 2.733 3.608 -0.1300 -0.5640 -0.5285 37698TIP3 H269669 9.161 2.745 3.510 -1.1859 -0.1311 0.7221 37699TIP3 OH269670 1.474 2.148 10.266 0.1706 0.0680 -0.3455 37699TIP3 H169671 1.428 2.209 10.324 2.4135 2.0883 -0.5537 37699TIP3 H269672 1.406 2.116 10.207 -1.5506 0.4607 1.3125 37700TIP3 OH269673 4.524 6.120 5.565 0.0392 0.4786 0.3222 37700TIP3 H169674 4.526 6.058 5.493 -0.6058 1.0652 -0.2097 37700TIP3 H269675 4.611 6.114 5.605 -0.3209 -1.4627 0.9017 37701TIP3 OH269676 11.248 0.640 9.497 -0.2314 -0.5997 0.3704 37701TIP3 H169677 11.271 0.732 9.508 -0.2329 -0.4608 -0.7072 37701TIP3 H269678 11.186 0.639 9.424 -1.2917 -1.3152 1.2459 37702TIP3 OH269679 4.621 4.787 9.872 -0.7089 -0.4619 -0.1892 37702TIP3 H169680 4.667 4.859 9.829 -3.1596 0.9602 -0.6397 37702TIP3 H269681 4.647 4.794 9.964 1.3524 -0.9032 -0.6870 37703TIP3 OH269682 8.980 9.741 2.389 0.4151 0.1693 0.4037 37703TIP3 H169683 8.924 9.700 2.455 -1.9853 0.7122 -1.1335 37703TIP3 H269684 8.923 9.808 2.349 2.3239 1.0238 -1.0230 37704TIP3 OH269685 4.048 10.795 12.504 -0.1207 -0.5986 -0.3549 37704TIP3 H169686 4.063 10.702 12.523 -1.5992 -0.8976 -0.4894 37704TIP3 H269687 3.954 10.800 12.486 0.0359 0.8437 -0.8685 37705TIP3 OH269688 11.305 1.019 2.039 -0.3207 0.0816 0.1219 37705TIP3 H169689 11.302 1.062 2.125 -2.0736 -0.1917 0.2425 37705TIP3 H269690 11.339 0.932 2.057 -0.1635 0.2083 0.4549 37706TIP3 OH269691 2.032 11.124 0.742 -0.5516 -0.0153 -0.3199 37706TIP3 H169692 2.030 11.198 0.682 0.3446 -0.7075 -1.2362 37706TIP3 H269693 1.950 11.077 0.726 0.9818 -1.9417 -3.3326 37707TIP3 OH269694 6.915 9.828 11.679 -0.0421 -0.0883 0.1411 37707TIP3 H169695 6.944 9.913 11.709 -1.5339 0.4927 0.0569 37707TIP3 H269696 6.956 9.817 11.594 0.3749 0.4306 0.2725 37708TIP3 OH269697 8.591 7.993 4.438 -0.0800 -0.3962 0.7134 37708TIP3 H169698 8.534 7.935 4.488 0.2860 -0.7749 0.6983 37708TIP3 H269699 8.678 7.980 4.477 0.0288 0.0304 0.6126 37709TIP3 OH269700 3.170 0.172 10.096 -0.1845 0.1912 -0.5668 37709TIP3 H169701 3.080 0.146 10.118 -0.7356 2.7107 0.4465 37709TIP3 H269702 3.163 0.264 10.069 1.5545 -0.5764 -4.4097 37710TIP3 OH269703 2.066 9.157 12.877 -0.0801 0.8138 -0.3945 37710TIP3 H169704 2.007 9.228 12.854 2.0579 3.3334 1.3559 37710TIP3 H269705 2.138 9.164 12.814 0.3429 0.4380 0.0411 37711TIP3 OH269706 7.760 1.259 0.487 0.5624 0.3271 -0.3575 37711TIP3 H169707 7.740 1.178 0.440 -2.0181 -0.1024 1.3134 37711TIP3 H269708 7.813 1.309 0.425 -0.1593 -1.4374 -2.5561 37712TIP3 OH269709 8.231 0.205 1.409 0.2568 0.0653 -0.6409 37712TIP3 H169710 8.275 0.123 1.387 0.7437 0.7852 -2.4904 37712TIP3 H269711 8.301 0.268 1.425 -0.1163 0.2348 0.4560 37713TIP3 OH269712 2.803 7.279 9.998 0.3172 -0.1793 -0.1743 37713TIP3 H169713 2.887 7.303 9.959 1.0519 -1.4895 0.5277 37713TIP3 H269714 2.825 7.252 10.087 -0.9551 0.1603 0.2592 37714TIP3 OH269715 6.487 3.723 2.044 0.3690 -0.0195 -0.9864 37714TIP3 H169716 6.466 3.804 1.997 0.4272 0.3271 -0.4144 37714TIP3 H269717 6.508 3.661 1.974 -0.6052 0.1826 -1.4738 37715TIP3 OH269718 3.496 2.340 9.811 -0.0206 0.0809 -0.3065 37715TIP3 H169719 3.475 2.430 9.786 -1.6902 -0.5265 -1.3022 37715TIP3 H269720 3.448 2.326 9.893 1.8070 0.6495 0.9339 37716TIP3 OH269721 6.645 0.025 10.282 0.4717 -0.1391 -0.1063 37716TIP3 H169722 6.739 0.006 10.290 0.5781 0.9804 1.6380 37716TIP3 H269723 6.634 0.111 10.321 -1.2449 -0.0648 -0.6633 37717TIP3 OH269724 0.048 4.649 8.392 0.1132 -0.1057 -0.5463 37717TIP3 H169725 0.028 4.603 8.473 1.3335 -0.9871 -0.7230 37717TIP3 H269726 0.126 4.607 8.358 0.2028 0.8957 -1.6856 37718TIP3 OH269727 7.011 9.458 3.204 -0.3488 -0.1390 0.4002 37718TIP3 H169728 7.076 9.410 3.255 1.0017 -0.0397 -1.1484 37718TIP3 H269729 7.023 9.550 3.228 -1.6655 -0.3210 1.9626 37719TIP3 OH269730 2.396 6.761 2.958 -0.4282 0.2570 0.5614 37719TIP3 H169731 2.465 6.761 2.892 -1.2072 -1.1386 -0.2800 37719TIP3 H269732 2.371 6.669 2.968 -1.5950 0.6442 1.4628 37720TIP3 OH269733 11.701 0.190 8.462 -0.2970 -0.2122 -0.1436 37720TIP3 H169734 11.648 0.147 8.395 -0.2269 -1.6241 0.6755 37720TIP3 H269735 11.637 0.228 8.522 -0.3589 0.7611 -0.8068 37721TIP3 OH269736 1.209 7.027 12.774 -0.6959 0.2702 0.2189 37721TIP3 H169737 1.249 7.113 12.763 -0.1090 0.0930 0.8841 37721TIP3 H269738 1.120 7.045 12.805 -0.7837 0.6463 -0.2456 37722TIP3 OH269739 5.891 10.799 0.145 -0.1698 -0.0715 0.2656 37722TIP3 H169740 5.833 10.725 0.162 1.8745 -1.8134 0.0970 37722TIP3 H269741 5.938 10.811 0.228 -1.0526 1.6375 0.5606 37723TIP3 OH269742 1.109 9.142 11.747 -0.4699 0.6891 -0.7297 37723TIP3 H169743 1.037 9.122 11.687 -0.5307 -0.6095 -0.2523 37723TIP3 H269744 1.080 9.110 11.832 0.7106 0.0496 -0.5490 37724TIP3 OH269745 5.897 10.150 11.941 -0.1702 -0.1311 0.2250 37724TIP3 H169746 5.852 10.081 11.892 1.2582 0.7193 -2.5129 37724TIP3 H269747 5.843 10.228 11.928 0.5947 0.2664 -0.7023 37725TIP3 OH269748 7.841 4.081 11.300 0.3451 -0.5039 0.3850 37725TIP3 H169749 7.776 4.031 11.349 -1.1233 0.5351 -0.4297 37725TIP3 H269750 7.925 4.058 11.341 -0.4400 -2.3427 1.0700 37726TIP3 OH269751 8.752 5.821 11.883 -0.3067 0.0435 -0.4368 37726TIP3 H169752 8.743 5.896 11.942 -2.4839 0.1516 -0.8094 37726TIP3 H269753 8.757 5.859 11.796 0.8267 -0.1976 -0.4927 37727TIP3 OH269754 8.589 2.421 10.143 0.1774 0.2561 0.6997 37727TIP3 H169755 8.643 2.371 10.082 -1.3938 -2.0077 1.0499 37727TIP3 H269756 8.527 2.468 10.087 0.1844 -0.0201 0.4573 37728TIP3 OH269757 8.361 10.009 10.189 0.4811 -0.1073 0.2979 37728TIP3 H169758 8.290 10.058 10.147 0.0157 -1.8688 -1.1038 37728TIP3 H269759 8.441 10.051 10.157 0.1033 0.8812 0.6099 37729TIP3 OH269760 2.125 10.974 2.263 0.5505 0.1483 0.2565 37729TIP3 H169761 2.169 11.030 2.199 0.1334 1.1711 0.8422 37729TIP3 H269762 2.177 10.983 2.343 0.2731 -0.0316 0.4586 37730TIP3 OH269763 5.589 10.277 1.965 -0.0639 0.3328 0.2158 37730TIP3 H169764 5.508 10.328 1.967 0.4261 1.2178 -0.9252 37730TIP3 H269765 5.659 10.343 1.966 0.6211 -0.3850 0.4625 37731TIP3 OH269766 9.775 7.056 1.477 0.3358 0.0471 -0.2030 37731TIP3 H169767 9.827 7.026 1.551 0.0506 3.0281 1.3437 37731TIP3 H269768 9.832 7.115 1.429 -1.0729 2.4550 0.8687 37732TIP3 OH269769 2.859 5.509 2.232 -0.6562 0.3392 -0.1878 37732TIP3 H169770 2.813 5.562 2.166 0.0880 1.0293 -0.1761 37732TIP3 H269771 2.944 5.489 2.191 -1.4902 -2.2249 -0.8443 37733TIP3 OH269772 2.774 5.520 1.464 -0.1246 0.2248 0.3394 37733TIP3 H169773 2.832 5.584 1.505 0.7144 -0.2827 -0.0152 37733TIP3 H269774 2.705 5.572 1.424 1.5456 1.1044 -1.5819 37734TIP3 OH269775 6.526 10.163 3.119 -0.5058 0.0559 -0.4458 37734TIP3 H169776 6.583 10.197 3.051 1.6726 -1.0552 0.7092 37734TIP3 H269777 6.584 10.149 3.194 -2.7552 1.0737 1.6167 37735TIP3 OH269778 7.805 3.781 2.405 0.4198 -0.3633 -0.1847 37735TIP3 H169779 7.813 3.862 2.454 0.3238 1.3794 -2.8408 37735TIP3 H269780 7.712 3.759 2.410 0.1020 0.7352 -0.9408 37736TIP3 OH269781 10.707 0.685 9.463 -0.1966 0.1389 0.8824 37736TIP3 H169782 10.689 0.711 9.372 -0.5954 -0.8858 0.6608 37736TIP3 H269783 10.782 0.626 9.456 -1.5450 -1.6541 0.9604 37737TIP3 OH269784 10.680 9.050 0.311 -0.6449 -0.1895 -0.5107 37737TIP3 H169785 10.763 9.097 0.300 0.0407 -1.2796 -0.1705 37737TIP3 H269786 10.613 9.117 0.304 0.2952 0.7914 -0.3369 37738TIP3 OH269787 1.747 4.634 1.884 0.3333 0.0163 0.1774 37738TIP3 H169788 1.725 4.663 1.973 -0.4825 -0.2388 0.0686 37738TIP3 H269789 1.767 4.715 1.836 -1.7636 0.4326 -0.0838 37739TIP3 OH269790 6.863 8.174 4.800 -0.1540 -0.5276 0.1023 37739TIP3 H169791 6.949 8.133 4.794 1.2246 2.1507 0.1010 37739TIP3 H269792 6.870 8.236 4.872 -1.0786 1.7693 -1.6311 37740TIP3 OH269793 0.614 10.304 9.506 0.1172 0.3042 -0.4838 37740TIP3 H169794 0.703 10.270 9.515 0.3057 0.4717 -1.5904 37740TIP3 H269795 0.609 10.374 9.571 1.4330 1.5536 -1.6749 37741TIP3 OH269796 1.427 2.305 9.928 0.1189 0.6806 0.0252 37741TIP3 H169797 1.332 2.318 9.924 0.2511 1.4527 -0.9209 37741TIP3 H269798 1.438 2.210 9.921 -0.6461 0.3828 2.0741 37742TIP3 OH269799 1.876 6.446 12.740 0.2928 -0.5035 -0.1024 37742TIP3 H169800 1.919 6.532 12.749 0.9417 -0.5503 -2.1109 37742TIP3 H269801 1.784 6.467 12.727 -0.1358 -0.3212 2.6139 37743TIP3 OH269802 3.937 8.552 10.180 -0.0176 0.1684 0.1331 37743TIP3 H169803 3.906 8.489 10.245 -2.7036 0.0345 -1.1476 37743TIP3 H269804 3.943 8.635 10.228 -1.9950 0.0822 0.6141 37744TIP3 OH269805 7.419 3.752 8.676 0.7654 0.4336 -0.5349 37744TIP3 H169806 7.473 3.723 8.602 -0.3478 -0.3880 -1.0743 37744TIP3 H269807 7.334 3.772 8.636 -0.0911 -0.7453 0.6067 37745TIP3 OH269808 1.688 2.945 9.818 0.6492 0.5036 0.4355 37745TIP3 H169809 1.782 2.945 9.798 1.7234 3.7670 4.2449 37745TIP3 H269810 1.679 2.887 9.894 -0.6596 -0.4580 -0.4105 37746TIP3 OH269811 6.296 4.195 11.677 0.1156 -0.9202 -0.0557 37746TIP3 H169812 6.266 4.134 11.609 -0.5140 -0.5354 -0.1304 37746TIP3 H269813 6.331 4.269 11.628 -1.3965 -0.1295 0.0263 37747TIP3 OH269814 1.897 11.193 3.953 -0.0303 -0.8780 0.1301 37747TIP3 H169815 1.916 11.186 3.859 0.6568 -0.3181 0.2093 37747TIP3 H269816 1.830 11.127 3.970 -1.3189 0.0632 -1.0616 37748TIP3 OH269817 0.813 8.311 10.070 0.4120 -0.0155 0.7739 37748TIP3 H169818 0.813 8.287 10.162 -0.6024 2.8774 1.6276 37748TIP3 H269819 0.851 8.399 10.067 -2.3188 1.2807 -1.0694 37749TIP3 OH269820 6.479 0.296 1.242 1.0972 0.2898 -0.6793 37749TIP3 H169821 6.516 0.208 1.249 -0.6771 -0.4305 0.2367 37749TIP3 H269822 6.549 0.354 1.273 1.8407 -0.8966 -0.0558 37750TIP3 OH269823 11.646 7.954 8.824 0.3135 0.4851 -0.0614 37750TIP3 H169824 11.690 8.004 8.893 -1.7802 0.4262 1.4399 37750TIP3 H269825 11.665 7.862 8.845 0.1413 0.4922 0.1367 37751TIP3 OH269826 6.440 11.161 12.211 0.0680 0.0397 0.2204 37751TIP3 H169827 6.478 11.229 12.267 0.9084 0.5275 -0.8924 37751TIP3 H269828 6.346 11.174 12.218 0.1313 -0.0850 1.6993 37752TIP3 OH269829 0.465 0.725 3.035 0.4684 -0.1164 0.2737 37752TIP3 H169830 0.500 0.779 3.106 1.8241 -0.5152 -0.0525 37752TIP3 H269831 0.452 0.639 3.075 -0.8758 0.2111 0.5777 37753TIP3 OH269832 6.954 4.659 12.093 -0.1428 -0.1722 -0.4764 37753TIP3 H169833 7.031 4.691 12.046 0.2171 -0.3321 -0.0065 37753TIP3 H269834 6.957 4.705 12.177 -1.6757 1.3521 -1.1874 37754TIP3 OH269835 10.043 8.523 4.123 0.0049 0.1444 0.4326 37754TIP3 H169836 10.127 8.568 4.111 0.4198 -1.0170 -1.3737 37754TIP3 H269837 10.068 8.432 4.140 -0.8756 0.1167 1.7448 37755TIP3 OH269838 4.666 2.435 4.241 0.0826 -0.3594 -0.0324 37755TIP3 H169839 4.608 2.395 4.306 -0.9802 -0.0345 -0.7483 37755TIP3 H269840 4.752 2.433 4.281 -0.6205 0.2659 1.6024 37756TIP3 OH269841 3.885 8.658 1.831 0.6338 -0.0342 0.3166 37756TIP3 H169842 3.903 8.729 1.892 -3.5085 0.7624 0.9563 37756TIP3 H269843 3.910 8.692 1.745 2.3296 0.5843 1.0167 37757TIP3 OH269844 1.107 7.111 4.839 -0.0385 -0.3028 0.1102 37757TIP3 H169845 1.044 7.089 4.907 0.4323 -0.8538 0.3788 37757TIP3 H269846 1.107 7.036 4.780 -0.5206 0.2182 -0.5590 37758TIP3 OH269847 5.520 6.177 11.970 -0.2651 0.4800 -0.0071 37758TIP3 H169848 5.453 6.150 11.907 -1.4456 -0.4642 1.5772 37758TIP3 H269849 5.530 6.102 12.029 3.5871 -0.2033 -1.2055 37759TIP3 OH269850 0.292 10.266 11.607 -0.3990 0.2512 0.3887 37759TIP3 H169851 0.296 10.223 11.522 -0.4041 -1.7925 1.3462 37759TIP3 H269852 0.325 10.355 11.592 -0.7157 0.0355 -1.7765 37760TIP3 OH269853 9.415 1.560 9.797 -0.2132 0.6623 -0.5190 37760TIP3 H169854 9.338 1.533 9.848 0.6997 -0.5781 0.2459 37760TIP3 H269855 9.397 1.651 9.774 -0.5028 1.4588 2.4418 37761TIP3 OH269856 4.808 9.874 2.610 0.3061 -0.0231 -0.5412 37761TIP3 H169857 4.740 9.810 2.588 -0.6507 0.7443 0.1186 37761TIP3 H269858 4.782 9.955 2.567 1.3013 0.0536 -1.0412 37762TIP3 OH269859 3.192 3.416 8.400 -0.4342 -0.1474 -0.0554 37762TIP3 H169860 3.274 3.393 8.444 -1.6143 -1.3350 1.6285 37762TIP3 H269861 3.133 3.443 8.471 -2.1435 -1.2941 -0.9697 37763TIP3 OH269862 5.364 6.104 2.768 -0.6956 -0.6468 0.0550 37763TIP3 H169863 5.272 6.102 2.741 -0.8677 0.1965 0.5383 37763TIP3 H269864 5.364 6.157 2.848 0.1053 -1.3001 0.4982 37764TIP3 OH269865 3.345 6.169 5.320 0.1278 -0.7739 0.5343 37764TIP3 H169866 3.315 6.258 5.337 0.7372 -0.0076 -1.9627 37764TIP3 H269867 3.281 6.135 5.257 0.5862 -1.6661 0.5418 37765TIP3 OH269868 10.788 10.329 12.152 -0.3260 -0.0933 0.5574 37765TIP3 H169869 10.809 10.378 12.073 -1.4204 -0.5096 -0.0168 37765TIP3 H269870 10.712 10.374 12.189 0.7857 0.7087 1.9587 37766TIP3 OH269871 4.132 4.156 10.402 -0.3693 -0.1841 -0.1898 37766TIP3 H169872 4.096 4.098 10.470 -1.6607 -1.1876 -1.6455 37766TIP3 H269873 4.072 4.231 10.401 0.1821 0.2773 0.3723 37767TIP3 OH269874 10.813 11.353 4.201 0.8992 0.5298 0.4271 37767TIP3 H169875 10.827 11.259 4.214 2.2314 0.6951 0.2982 37767TIP3 H269876 10.756 11.378 4.274 -0.1273 -0.4973 0.0304 37768TIP3 OH269877 0.107 7.465 2.308 0.2303 -0.2364 -0.3221 37768TIP3 H169878 0.201 7.475 2.295 0.3413 -2.6008 -1.8345 37768TIP3 H269879 0.098 7.428 2.396 0.6714 0.3824 -0.0126 37769TIP3 OH269880 6.444 5.416 8.863 -0.0479 -0.6186 0.1938 37769TIP3 H169881 6.513 5.468 8.903 -0.6426 -0.4292 1.0091 37769TIP3 H269882 6.469 5.409 8.770 1.1264 -0.6869 0.4984 37770TIP3 OH269883 8.928 2.111 11.067 0.4293 -0.3651 0.2156 37770TIP3 H169884 8.980 2.062 11.003 0.9368 1.5956 -0.9908 37770TIP3 H269885 8.884 2.044 11.119 0.6343 -2.0638 -1.6685 37771TIP3 OH269886 7.669 7.846 1.378 0.1372 -0.2001 -0.7244 37771TIP3 H169887 7.657 7.884 1.465 -0.1060 -0.6347 -0.5669 37771TIP3 H269888 7.707 7.917 1.326 3.4838 -0.8541 0.5844 37772TIP3 OH269889 11.742 9.419 2.638 0.1489 -0.4611 -0.2644 37772TIP3 H169890 11.786 9.477 2.700 -0.6812 -2.0278 1.9305 37772TIP3 H269891 11.760 9.331 2.671 -1.5851 -1.2961 -1.3803 37773TIP3 OH269892 7.413 6.153 12.657 0.8154 0.5839 0.7340 37773TIP3 H169893 7.456 6.224 12.703 -2.3157 1.6036 2.3729 37773TIP3 H269894 7.333 6.192 12.621 -0.2443 -1.7363 0.3767 37774TIP3 OH269895 6.130 8.932 12.438 0.2643 -0.0848 -0.3312 37774TIP3 H169896 6.211 8.883 12.452 0.6518 0.3043 -1.1103 37774TIP3 H269897 6.127 8.994 12.510 1.0256 0.3493 -0.6578 37775TIP3 OH269898 7.067 0.223 3.926 -0.1392 -0.2436 0.0202 37775TIP3 H169899 7.046 0.139 3.967 0.0122 -0.0380 0.5365 37775TIP3 H269900 7.124 0.201 3.853 -0.2191 -0.6019 0.0637 37776TIP3 OH269901 11.068 9.774 9.942 0.2889 0.0439 0.4975 37776TIP3 H169902 11.069 9.732 9.855 -0.7074 0.5241 0.2371 37776TIP3 H269903 11.144 9.737 9.987 -0.8500 -2.4771 0.4962 37777TIP3 OH269904 10.341 9.664 8.690 0.0879 -0.6647 -0.2549 37777TIP3 H169905 10.357 9.752 8.724 1.3677 0.5641 -3.5499 37777TIP3 H269906 10.400 9.607 8.739 -1.3103 0.0888 2.4694 37778TIP3 OH269907 9.504 0.234 2.031 -0.2073 0.5698 0.0180 37778TIP3 H169908 9.458 0.231 2.115 0.0903 0.3963 0.1749 37778TIP3 H269909 9.465 0.165 1.979 -0.1524 0.4483 0.1380 37779TIP3 OH269910 7.459 2.570 13.131 0.4734 0.0078 0.2065 37779TIP3 H169911 7.456 2.596 13.223 -0.3595 -0.8688 0.4410 37779TIP3 H269912 7.459 2.653 13.083 -0.3439 0.4779 0.9722 37780TIP3 OH269913 7.896 0.442 9.706 0.5650 0.1526 0.3850 37780TIP3 H169914 7.862 0.355 9.685 -0.7774 0.9332 -0.9290 37780TIP3 H269915 7.818 0.493 9.730 0.9699 1.5504 -1.0409 37781TIP3 OH269916 7.969 8.729 1.649 0.1848 -0.7257 -0.3927 37781TIP3 H169917 7.940 8.749 1.738 2.9448 1.2526 0.2005 37781TIP3 H269918 7.948 8.807 1.599 1.2985 -0.6259 -0.7354 37782TIP3 OH269919 7.229 6.713 9.297 0.4988 -0.4052 -0.1439 37782TIP3 H169920 7.317 6.733 9.330 0.4449 0.7417 -0.6472 37782TIP3 H269921 7.178 6.691 9.375 0.6684 1.1193 0.4323 37783TIP3 OH269922 1.140 9.305 10.649 -0.9159 -0.6688 -0.3499 37783TIP3 H169923 1.106 9.389 10.618 -2.4085 -0.0632 2.5258 37783TIP3 H269924 1.065 9.246 10.644 -0.8823 -0.8406 0.8791 37784TIP3 OH269925 9.866 5.389 1.516 0.0423 0.1999 -0.3047 37784TIP3 H169926 9.940 5.373 1.456 -0.0074 -0.6307 -0.1586 37784TIP3 H269927 9.901 5.366 1.603 0.3052 1.9757 0.0931 37785TIP3 OH269928 11.024 10.397 2.080 -0.1431 -0.0800 -0.0720 37785TIP3 H169929 11.055 10.306 2.082 -1.7674 -0.7027 -1.0672 37785TIP3 H269930 10.967 10.404 2.156 -1.8954 -0.6533 -1.2855 37786TIP3 OH269931 3.218 10.013 2.790 -0.4666 0.2449 -0.5318 37786TIP3 H169932 3.208 10.105 2.768 1.0616 0.3254 -1.0108 37786TIP3 H269933 3.245 10.013 2.882 1.5568 0.4215 -1.0949 37787TIP3 OH269934 0.953 5.823 9.104 1.5313 0.0863 -0.0467 37787TIP3 H169935 0.901 5.809 9.024 1.8349 -1.2099 -0.0366 37787TIP3 H269936 1.034 5.862 9.073 -0.2055 4.3899 0.1373 37788TIP3 OH269937 9.771 4.692 8.479 0.0549 0.1075 1.0232 37788TIP3 H169938 9.707 4.705 8.549 -0.7557 -0.9030 0.4956 37788TIP3 H269939 9.719 4.687 8.399 0.8287 -0.2420 0.5257 37789TIP3 OH269940 7.564 2.871 2.740 -0.2795 -0.8591 -0.2143 37789TIP3 H169941 7.567 2.924 2.820 -1.2930 -1.3146 0.1414 37789TIP3 H269942 7.527 2.930 2.674 3.2446 0.4988 -1.1940 37790TIP3 OH269943 8.552 4.379 0.608 0.6155 -0.3726 0.1080 37790TIP3 H169944 8.596 4.331 0.538 -0.4821 -1.3828 0.0895 37790TIP3 H269945 8.512 4.312 0.663 -2.1688 0.4594 -0.7067 37791TIP3 OH269946 6.844 1.026 1.831 -0.0141 -0.1796 0.2189 37791TIP3 H169947 6.844 1.052 1.739 -0.0877 0.2172 0.3256 37791TIP3 H269948 6.754 1.043 1.860 0.2237 0.5233 0.5800 37792TIP3 OH269949 5.620 8.029 4.362 -0.4129 -0.3234 -0.1590 37792TIP3 H169950 5.713 8.031 4.338 -0.6338 0.4211 -0.9917 37792TIP3 H269951 5.608 7.943 4.403 0.4189 -0.8446 -0.9554 37793TIP3 OH269952 1.977 2.831 12.053 -0.4177 -0.2050 0.5491 37793TIP3 H169953 1.895 2.825 12.103 -0.9643 1.0007 -0.1669 37793TIP3 H269954 2.034 2.765 12.093 -0.6914 0.9604 3.0242 37794TIP3 OH269955 2.361 11.576 8.489 0.4288 0.4555 -0.4565 37794TIP3 H169956 2.416 11.498 8.481 0.5586 0.6817 -2.1491 37794TIP3 H269957 2.351 11.608 8.399 -1.4276 1.1564 -0.0467 37795TIP3 OH269958 5.784 9.978 0.209 0.2887 -0.0717 0.3937 37795TIP3 H169959 5.820 10.066 0.197 1.6253 -0.5396 0.7593 37795TIP3 H269960 5.833 9.923 0.147 -0.0216 -0.6831 0.6726 37796TIP3 OH269961 8.725 8.833 1.622 0.2971 0.3901 0.3119 37796TIP3 H169962 8.765 8.918 1.642 -0.0414 0.3558 1.1651 37796TIP3 H269963 8.653 8.854 1.562 1.5874 0.4457 -1.2944 37797TIP3 OH269964 4.580 1.077 0.896 0.0753 0.4284 -0.0634 37797TIP3 H169965 4.627 1.133 0.833 -0.7295 0.4548 -0.6586 37797TIP3 H269966 4.558 0.999 0.846 0.5280 -0.0998 0.5570 37798TIP3 OH269967 0.930 2.614 12.934 0.4029 0.1948 0.1427 37798TIP3 H169968 1.017 2.621 12.896 1.3051 -0.1517 2.0341 37798TIP3 H269969 0.940 2.550 13.004 -0.7489 1.9820 2.0479 37799TIP3 OH269970 0.454 1.097 8.678 -0.1021 0.6826 -0.3779 37799TIP3 H169971 0.521 1.094 8.610 -0.1882 0.9804 -0.4805 37799TIP3 H269972 0.484 1.166 8.737 -0.1256 0.5559 -0.2179 37800TIP3 OH269973 7.344 9.434 2.484 -0.5713 0.6355 -0.3874 37800TIP3 H169974 7.421 9.456 2.431 0.1883 -1.2324 -0.1434 37800TIP3 H269975 7.323 9.514 2.531 0.8348 1.3646 -0.9523 37801TIP3 OH269976 5.102 5.222 12.997 0.2795 -0.2543 0.0978 37801TIP3 H169977 5.161 5.287 13.036 0.7135 -0.8710 0.4884 37801TIP3 H269978 5.045 5.196 13.069 -2.1009 2.0628 -0.7989 37802TIP3 OH269979 4.286 4.162 12.989 -0.0084 0.2962 0.2614 37802TIP3 H169980 4.238 4.086 12.955 -0.7139 0.7435 0.2467 37802TIP3 H269981 4.252 4.236 12.938 1.0506 0.5548 -0.0903 37803TIP3 OH269982 2.282 1.535 11.869 -0.3474 -0.1750 0.6581 37803TIP3 H169983 2.282 1.591 11.792 -2.6206 -0.1770 0.5846 37803TIP3 H269984 2.371 1.500 11.873 0.2280 0.9209 -1.1185 37804TIP3 OH269985 11.552 4.000 0.562 0.2332 0.4590 -0.4236 37804TIP3 H169986 11.559 3.935 0.632 -1.8888 0.3385 -0.2686 37804TIP3 H269987 11.524 3.951 0.485 0.0459 0.9746 -0.6923 37805TIP3 OH269988 6.936 5.325 11.716 0.3329 -0.8377 -0.0635 37805TIP3 H169989 6.939 5.279 11.632 -0.8848 1.2533 -1.3668 37805TIP3 H269990 6.844 5.318 11.743 0.3366 -0.0551 0.1826 37806TIP3 OH269991 5.412 4.843 9.423 -0.4798 0.0712 -0.1232 37806TIP3 H169992 5.349 4.780 9.456 0.6459 -1.5512 -0.9696 37806TIP3 H269993 5.358 4.912 9.383 -1.7162 -0.3924 0.6863 37807TIP3 OH269994 3.092 3.030 10.573 -0.2759 -0.1954 0.7516 37807TIP3 H169995 3.111 2.973 10.648 0.5072 -3.5609 -1.7952 37807TIP3 H269996 3.003 3.007 10.547 -0.0070 -0.1492 -0.2321 37808TIP3 OH269997 9.053 11.193 11.733 0.3670 -0.2466 0.1848 37808TIP3 H169998 9.016 11.228 11.652 -1.2799 -0.4625 0.7983 37808TIP3 H269999 8.998 11.230 11.802 1.8974 0.1412 1.2534 37809TIP3 OH270000 0.534 6.442 10.366 -0.7471 0.3750 -0.4795 37809TIP3 H170001 0.569 6.356 10.389 -1.6285 -0.1747 -1.1605 37809TIP3 H270002 0.609 6.501 10.376 0.1595 -0.6424 -1.0677 37810TIP3 OH270003 10.318 10.012 12.417 0.4017 0.2263 0.8185 37810TIP3 H170004 10.395 10.064 12.396 0.3378 0.3759 0.9577 37810TIP3 H270005 10.306 10.024 12.511 0.8651 -0.6849 1.0047 37811TIP3 OH270006 8.396 5.360 11.586 0.2611 0.2761 -0.7235 37811TIP3 H170007 8.391 5.266 11.608 -0.8236 0.3965 -0.4028 37811TIP3 H270008 8.487 5.384 11.607 -0.2600 0.0278 2.2429 37812TIP3 OH270009 6.801 9.643 12.592 0.4377 0.0003 -0.6047 37812TIP3 H170010 6.730 9.655 12.529 -1.2555 0.9751 1.3535 37812TIP3 H270011 6.810 9.548 12.600 -2.6816 -0.2968 1.0946 37813TIP3 OH270012 3.388 11.109 2.577 0.5514 -0.0926 -0.0198 37813TIP3 H170013 3.411 11.032 2.525 -1.9559 0.8336 -2.8130 37813TIP3 H270014 3.342 11.073 2.653 -0.3623 -1.4562 -1.1442 37814TIP3 OH270015 1.663 6.772 3.573 0.0513 0.4352 -0.0106 37814TIP3 H170016 1.735 6.709 3.569 -0.3794 -0.0180 -1.4652 37814TIP3 H270017 1.686 6.838 3.508 -0.7846 0.3194 -0.4459 37815TIP3 OH270018 7.807 7.488 2.032 0.2840 0.2123 -0.0755 37815TIP3 H170019 7.790 7.426 1.960 1.0533 0.3661 -0.3993 37815TIP3 H270020 7.773 7.444 2.110 -1.9642 0.6614 -0.7061 37816TIP3 OH270021 7.578 4.483 1.225 -0.6265 0.3824 0.3128 37816TIP3 H170022 7.534 4.452 1.146 -0.7146 0.0794 0.4800 37816TIP3 H270023 7.600 4.404 1.273 -1.0755 0.5846 0.8600 37817TIP3 OH270024 8.104 11.513 12.722 0.2377 -0.4827 -0.3824 37817TIP3 H170025 8.036 11.447 12.740 1.3158 -1.3426 0.7263 37817TIP3 H270026 8.164 11.470 12.661 0.2114 -0.0028 -0.7553 37818TIP3 OH270027 5.548 2.919 1.339 0.6563 -0.0354 -0.4925 37818TIP3 H170028 5.461 2.947 1.366 0.4830 -0.8452 -0.2099 37818TIP3 H270029 5.590 3.000 1.308 -0.0134 0.4473 -0.1638 37819TIP3 OH270030 4.958 4.664 3.338 1.4542 -0.4597 -0.1171 37819TIP3 H170031 4.960 4.760 3.340 1.9017 -0.4015 -1.7140 37819TIP3 H270032 4.877 4.641 3.385 1.8147 0.6394 1.0851 37820TIP3 OH270033 7.323 10.557 11.448 -0.0792 0.5473 0.0998 37820TIP3 H170034 7.275 10.493 11.395 1.1835 -0.2025 -0.1792 37820TIP3 H270035 7.409 10.565 11.405 1.1485 -0.4114 2.2304 37821TIP3 OH270036 5.197 2.230 2.422 -0.0306 -0.2529 -0.3928 37821TIP3 H170037 5.139 2.177 2.369 0.5932 -0.8856 -0.4576 37821TIP3 H270038 5.251 2.278 2.359 0.0016 -0.2139 -0.3365 37822TIP3 OH270039 6.738 3.360 1.823 0.0272 0.4644 -0.2190 37822TIP3 H170040 6.772 3.344 1.735 1.0730 0.7948 0.1029 37822TIP3 H270041 6.792 3.304 1.879 -2.7549 -2.3453 -0.0666 37823TIP3 OH270042 4.718 8.167 9.152 -0.3058 0.5902 0.4296 37823TIP3 H170043 4.700 8.091 9.097 -0.2285 0.5725 0.4290 37823TIP3 H270044 4.779 8.135 9.219 -0.9505 0.4327 0.9495 37824TIP3 OH270045 11.472 2.056 11.146 0.1880 0.3906 -0.6692 37824TIP3 H170046 11.418 1.979 11.160 0.6331 0.1910 -0.0116 37824TIP3 H270047 11.561 2.027 11.167 0.1759 1.4531 0.9880 37825TIP3 OH270048 9.909 9.095 8.822 -0.2795 0.0319 -0.5507 37825TIP3 H170049 9.882 9.170 8.769 -0.7770 0.3495 0.1397 37825TIP3 H270050 9.948 9.034 8.759 -0.9569 0.3528 -1.2998 37826TIP3 OH270051 2.100 3.017 10.065 0.3933 -0.2745 -0.0435 37826TIP3 H170052 2.179 3.061 10.098 0.1416 0.0941 0.0759 37826TIP3 H270053 2.047 3.088 10.028 0.4349 -0.6146 -0.7634 37827TIP3 OH270054 11.562 8.732 2.239 0.4455 -0.6866 -0.0150 37827TIP3 H170055 11.471 8.703 2.232 0.6215 -1.1437 -0.4764 37827TIP3 H270056 11.557 8.827 2.228 0.0536 -0.7386 -0.3282 37828TIP3 OH270057 10.207 6.186 8.084 -0.0831 0.0289 -0.0816 37828TIP3 H170058 10.177 6.231 8.005 -1.2106 3.1968 1.9381 37828TIP3 H270059 10.187 6.094 8.069 -2.1035 0.7662 -2.6605 37829TIP3 OH270060 5.941 7.203 3.856 0.4040 -0.4814 0.0959 37829TIP3 H170061 6.019 7.212 3.911 0.1106 -0.0229 0.4394 37829TIP3 H270062 5.884 7.143 3.904 0.3171 -0.3970 0.0976 37830TIP3 OH270063 11.128 8.174 8.733 -0.1345 0.0951 -0.0880 37830TIP3 H170064 11.180 8.252 8.749 -1.5398 0.8578 0.8816 37830TIP3 H270065 11.118 8.171 8.637 0.1696 0.9135 -0.1494 37831TIP3 OH270066 0.144 2.668 1.116 -0.0883 -0.3283 0.0794 37831TIP3 H170067 0.052 2.641 1.123 -0.4343 0.7484 -0.2164 37831TIP3 H270068 0.169 2.691 1.206 -1.1939 2.7618 -0.3019 37832TIP3 OH270069 8.442 5.149 8.896 -0.4551 0.5792 -0.0087 37832TIP3 H170070 8.430 5.088 8.969 1.6857 -0.3075 -0.3265 37832TIP3 H270071 8.457 5.234 8.937 4.0634 -0.4343 0.9087 37833TIP3 OH270072 8.204 3.353 10.373 0.2181 -0.2948 -0.4178 37833TIP3 H170073 8.149 3.293 10.423 0.2725 0.1975 0.2413 37833TIP3 H270074 8.191 3.327 10.282 -1.6436 0.2392 -0.3431 37834TIP3 OH270075 6.562 0.758 8.942 0.0304 0.1082 0.1088 37834TIP3 H170076 6.467 0.772 8.946 -0.0939 -0.0304 -1.5802 37834TIP3 H270077 6.592 0.812 8.869 1.8098 2.6474 2.5437 37835TIP3 OH270078 10.296 4.683 2.726 0.0684 0.1003 0.3388 37835TIP3 H170079 10.387 4.675 2.698 -0.0775 2.1380 -0.8569 37835TIP3 H270080 10.251 4.609 2.683 0.5862 0.9387 -1.7211 37836TIP3 OH270081 7.799 5.717 2.826 0.0389 -0.7455 -0.1794 37836TIP3 H170082 7.875 5.762 2.864 0.3329 -2.0557 0.8757 37836TIP3 H270083 7.749 5.786 2.783 1.9606 0.1278 -1.1497 37837TIP3 OH270084 2.641 8.732 2.167 0.7995 0.1772 -0.2164 37837TIP3 H170085 2.721 8.679 2.171 0.1787 -0.8932 -1.4067 37837TIP3 H270086 2.667 8.809 2.117 1.4312 0.5106 0.5990 37838TIP3 OH270087 0.682 5.088 4.793 -0.2192 -0.2072 0.4448 37838TIP3 H170088 0.731 5.154 4.743 -1.1790 -1.5213 -2.4735 37838TIP3 H270089 0.604 5.135 4.823 -1.4064 -0.0736 -2.4533 37839TIP3 OH270090 2.922 4.417 3.085 0.0905 0.1823 -0.4158 37839TIP3 H170091 2.936 4.334 3.041 0.6094 0.3135 -0.4996 37839TIP3 H270092 3.006 4.438 3.126 -0.1648 0.4403 -0.0152 37840TIP3 OH270093 7.973 5.500 2.844 0.7225 0.1673 0.0659 37840TIP3 H170094 7.920 5.425 2.873 0.7228 0.4548 0.8160 37840TIP3 H270095 7.910 5.571 2.833 0.8045 0.2153 -0.1000 37841TIP3 OH270096 5.271 10.695 3.752 0.9242 0.5239 0.2057 37841TIP3 H170097 5.230 10.772 3.712 1.5161 0.8023 0.1265 37841TIP3 H270098 5.251 10.703 3.845 0.7804 0.6414 0.1653 37842TIP3 OH270099 9.575 4.039 10.854 0.3876 0.5784 -0.5031 37842TIP3 H170100 9.483 4.015 10.859 0.3346 1.0005 1.0384 37842TIP3 H270101 9.576 4.127 10.816 -0.0778 1.6493 1.7997 37843TIP3 OH270102 4.573 0.846 4.510 0.3647 0.2235 -0.0724 37843TIP3 H170103 4.651 0.902 4.507 0.1314 0.5149 -1.4420 37843TIP3 H270104 4.602 0.767 4.556 1.7036 -0.0050 -1.2394 37844TIP3 OH270105 9.012 4.926 10.093 0.3952 -0.3498 -0.1722 37844TIP3 H170106 9.019 4.933 9.998 -1.4114 -2.0138 -0.4821 37844TIP3 H270107 9.003 5.016 10.123 1.6284 0.2525 -1.4917 37845TIP3 OH270108 5.973 2.969 0.105 0.3332 -0.1061 0.4527 37845TIP3 H170109 6.021 2.993 0.026 0.4200 -1.5225 0.0455 37845TIP3 H270110 5.890 2.935 0.073 -0.2614 0.7572 1.0642 37846TIP3 OH270111 9.490 2.318 13.023 0.1422 -0.5112 -0.6593 37846TIP3 H170112 9.583 2.299 13.033 0.2995 -0.1758 -1.4333 37846TIP3 H270113 9.487 2.408 12.992 -0.3707 -0.9363 -1.9201 37847TIP3 OH270114 1.859 9.232 4.305 0.2183 0.2037 0.0272 37847TIP3 H170115 1.915 9.231 4.227 -0.5462 0.5185 -0.5313 37847TIP3 H270116 1.910 9.281 4.370 0.9971 -0.3359 -0.1539 37848TIP3 OH270117 1.864 4.650 11.570 -0.2085 -0.4318 -0.2077 37848TIP3 H170118 1.791 4.608 11.523 -0.1171 -1.6139 0.6535 37848TIP3 H270119 1.891 4.585 11.635 2.7644 -0.7881 -1.6176 37849TIP3 OH270120 7.964 3.294 4.027 0.0573 0.3303 0.1148 37849TIP3 H170121 8.006 3.242 4.095 0.3424 -0.1511 -0.4145 37849TIP3 H270122 8.013 3.272 3.947 -1.9161 -1.1656 -0.7704 37850TIP3 OH270123 8.127 11.766 12.593 -0.5312 -0.1423 -0.2905 37850TIP3 H170124 8.103 11.686 12.641 0.4398 -0.8213 -0.9104 37850TIP3 H270125 8.218 11.752 12.567 -1.0634 0.1301 -2.4722 37851TIP3 OH270126 10.723 2.995 2.986 0.3366 0.1358 -0.1456 37851TIP3 H170127 10.709 3.044 2.905 -0.6407 0.2219 0.0738 37851TIP3 H270128 10.778 2.921 2.959 -0.0814 0.0963 -0.9076 37852TIP3 OH270129 7.809 6.278 11.506 -0.8579 0.5285 -0.3762 37852TIP3 H170130 7.793 6.245 11.418 2.5792 -0.2619 -0.8527 37852TIP3 H270131 7.866 6.354 11.493 2.1560 -1.2720 1.0764 37853TIP3 OH270132 10.440 6.280 10.082 -0.8505 -0.2564 0.0708 37853TIP3 H170133 10.398 6.257 10.165 0.9052 0.1088 1.0887 37853TIP3 H270134 10.449 6.197 10.036 1.0869 -0.9878 1.6593 37854TIP3 OH270135 3.763 9.371 4.217 -0.7625 0.7948 0.3093 37854TIP3 H170136 3.763 9.282 4.253 2.5706 1.4686 2.4210 37854TIP3 H270137 3.727 9.426 4.286 1.1863 1.5042 0.8486 37855TIP3 OH270138 10.826 7.019 12.964 -0.1406 -0.2969 -0.6594 37855TIP3 H170139 10.797 7.007 13.055 0.0790 0.0735 -0.5403 37855TIP3 H270140 10.757 7.072 12.924 -0.6021 -1.0605 -0.9133 37856TIP3 OH270141 8.698 0.248 10.225 -0.2199 -0.4521 0.0023 37856TIP3 H170142 8.659 0.175 10.274 0.8067 -1.7255 -1.0433 37856TIP3 H270143 8.625 0.284 10.174 -0.9810 -0.0012 1.3342 37857TIP3 OH270144 3.281 4.661 1.993 0.3413 0.2851 0.4532 37857TIP3 H170145 3.265 4.587 2.052 2.0423 -1.2541 -0.8990 37857TIP3 H270146 3.209 4.659 1.931 0.4038 -0.2491 0.4002 37858TIP3 OH270147 2.905 0.613 1.547 0.1854 0.4644 0.6110 37858TIP3 H170148 2.986 0.661 1.528 1.1065 -1.0224 0.6617 37858TIP3 H270149 2.925 0.563 1.625 -0.8652 0.2352 0.7363 37859TIP3 OH270150 10.970 7.808 0.809 0.1166 -0.3556 -0.5509 37859TIP3 H170151 11.056 7.843 0.785 0.5337 -0.5193 0.6354 37859TIP3 H270152 10.907 7.859 0.758 0.8886 0.1360 -1.0180 37860TIP3 OH270153 1.304 7.496 8.687 -0.2206 0.4090 0.1523 37860TIP3 H170154 1.237 7.544 8.639 -1.7927 -1.8657 -0.0896 37860TIP3 H270155 1.306 7.537 8.773 -2.3867 0.1696 0.3641 37861TIP3 OH270156 8.310 0.361 9.928 -0.8642 0.6379 0.2106 37861TIP3 H170157 8.321 0.365 9.833 -0.4195 -0.9867 0.1614 37861TIP3 H270158 8.215 0.354 9.940 -1.0215 2.0708 -0.0266 37862TIP3 OH270159 2.169 4.003 10.420 -0.1075 0.0532 -0.1563 37862TIP3 H170160 2.164 3.941 10.347 -4.6966 -0.9715 0.7707 37862TIP3 H270161 2.250 4.052 10.403 0.9929 -2.5740 -3.8332 37863TIP3 OH270162 6.153 5.204 10.261 0.2324 -0.2804 0.1937 37863TIP3 H170163 6.188 5.242 10.341 1.0353 -0.0263 -0.2645 37863TIP3 H270164 6.062 5.236 10.257 1.0404 2.1659 -0.4936 37864TIP3 OH270165 10.538 1.344 12.309 0.3928 0.0720 -0.3575 37864TIP3 H170166 10.519 1.421 12.364 2.6765 -0.9573 2.1359 37864TIP3 H270167 10.566 1.381 12.225 -2.3104 1.7757 -0.6180 37865TIP3 OH270168 1.458 0.274 11.863 0.0442 0.4968 0.7897 37865TIP3 H170169 1.530 0.258 11.802 -1.3949 0.2225 -0.9006 37865TIP3 H270170 1.498 0.267 11.950 1.8261 -0.7007 -0.0794 37866TIP3 OH270171 5.735 6.721 10.309 0.5369 0.0079 -0.7225 37866TIP3 H170172 5.711 6.670 10.231 -0.0373 -1.4897 0.3759 37866TIP3 H270173 5.783 6.658 10.364 -0.4642 0.5584 0.8282 37867TIP3 OH270174 11.488 1.304 0.968 0.2225 -0.2123 0.2971 37867TIP3 H170175 11.457 1.394 0.971 -1.1439 -0.6792 0.7751 37867TIP3 H270176 11.415 1.254 0.933 0.9168 -1.1624 0.1690 37868TIP3 OH270177 0.865 11.583 11.451 -0.2582 0.1087 0.3099 37868TIP3 H170178 0.912 11.651 11.500 1.3630 -0.7774 0.0421 37868TIP3 H270179 0.876 11.504 11.504 1.2409 -0.7962 -1.2608 37869TIP3 OH270180 2.043 1.455 3.071 0.4570 -0.4460 -0.0032 37869TIP3 H170181 2.061 1.363 3.085 -1.7122 -0.9325 -0.0379 37869TIP3 H270182 2.097 1.501 3.135 1.3655 -1.7398 0.1873 37870TIP3 OH270183 8.893 3.453 13.134 -0.1855 0.0560 0.4194 37870TIP3 H170184 8.948 3.478 13.060 1.2439 -0.2937 1.3175 37870TIP3 H270185 8.803 3.468 13.104 0.3207 -0.6321 -1.5709 37871TIP3 OH270186 10.213 8.213 2.641 -0.3273 0.3902 0.0850 37871TIP3 H170187 10.254 8.159 2.708 0.7471 -0.7770 -1.4302 37871TIP3 H270188 10.119 8.198 2.652 -0.3101 1.6344 2.4204 37872TIP3 OH270189 6.410 11.411 2.591 -0.1465 -0.1217 0.7842 37872TIP3 H170190 6.363 11.359 2.526 1.0260 1.9045 -1.8768 37872TIP3 H270191 6.380 11.501 2.576 2.7112 0.8982 0.6136 37873TIP3 OH270192 5.904 6.298 2.664 0.0871 1.2711 -0.6574 37873TIP3 H170193 5.948 6.285 2.748 0.0162 -0.6371 -0.8931 37873TIP3 H270194 5.948 6.375 2.627 1.1910 1.2078 0.4268 37874TIP3 OH270195 3.174 9.380 10.238 0.0296 -0.3197 0.2835 37874TIP3 H170196 3.254 9.357 10.286 0.7067 -0.6519 -0.9626 37874TIP3 H270197 3.104 9.339 10.289 0.8229 -1.5337 0.4562 37875TIP3 OH270198 2.951 3.123 0.410 0.1580 -0.0670 -0.6253 37875TIP3 H170199 2.910 3.195 0.362 1.4918 0.7318 -0.6229 37875TIP3 H270200 3.026 3.098 0.356 -0.2204 -1.3957 -0.5697 37876TIP3 OH270201 8.839 4.191 10.812 0.1739 -0.1125 0.0867 37876TIP3 H170202 8.907 4.255 10.790 0.4611 -0.6470 -0.5794 37876TIP3 H270203 8.859 4.114 10.759 -1.4740 0.0366 -0.8209 37877TIP3 OH270204 7.245 6.771 4.216 -0.1608 0.2854 -0.6213 37877TIP3 H170205 7.160 6.734 4.190 0.2776 -1.9014 0.7598 37877TIP3 H270206 7.225 6.827 4.292 -0.4306 0.1937 -0.6238 37878TIP3 OH270207 4.489 0.486 9.593 0.6114 0.1730 -0.6772 37878TIP3 H170208 4.515 0.572 9.626 0.6715 0.0159 -0.3072 37878TIP3 H270209 4.468 0.435 9.672 -0.4787 0.1839 -0.9530 37879TIP3 OH270210 9.876 1.907 3.756 0.5029 0.7576 0.4559 37879TIP3 H170211 9.831 1.987 3.728 1.7447 1.2948 -0.0918 37879TIP3 H270212 9.923 1.932 3.836 0.0081 0.2592 0.9140 37880TIP3 OH270213 7.123 3.146 9.216 0.2341 -0.3210 -0.3105 37880TIP3 H170214 7.033 3.138 9.248 -0.9007 -3.0457 -3.6293 37880TIP3 H270215 7.174 3.091 9.276 -0.7969 -0.9068 0.0679 37881TIP3 OH270216 9.005 2.714 1.919 -0.0622 0.5400 0.2522 37881TIP3 H170217 9.073 2.726 1.853 0.3246 -0.4305 0.4535 37881TIP3 H270218 8.944 2.651 1.880 -0.1469 0.4133 0.5864 37882TIP3 OH270219 4.040 3.458 3.598 0.4020 0.4237 0.1457 37882TIP3 H170220 3.979 3.506 3.541 -0.8450 1.4114 2.2029 37882TIP3 H270221 4.000 3.372 3.610 -0.3090 0.8584 0.9933 37883TIP3 OH270222 1.313 2.867 2.413 0.4583 0.0782 -0.4387 37883TIP3 H170223 1.334 2.895 2.502 -1.7782 1.6312 -0.3242 37883TIP3 H270224 1.325 2.772 2.414 -0.8880 -0.1381 1.9430 37884TIP3 OH270225 2.629 5.327 2.462 -0.9122 -0.5844 0.5953 37884TIP3 H170226 2.681 5.322 2.542 -0.5057 0.1386 0.3872 37884TIP3 H270227 2.562 5.260 2.472 0.2150 -1.7086 0.7628 37885TIP3 OH270228 6.385 11.056 13.137 -0.2418 0.1492 0.0482 37885TIP3 H170229 6.339 10.980 13.171 -1.5209 -0.0225 -1.9354 37885TIP3 H270230 6.467 11.058 13.187 -0.5327 -2.0220 0.7245 37886TIP3 OH270231 1.713 11.789 10.134 -0.0110 -0.0251 0.4980 37886TIP3 H170232 1.806 11.809 10.122 -0.3392 1.4495 0.2070 37886TIP3 H270233 1.676 11.799 10.046 0.0695 -3.9618 -0.1661 37887TIP3 OH270234 11.664 6.322 10.781 0.5152 0.2452 -0.0738 37887TIP3 H170235 11.595 6.307 10.716 0.1007 -0.0718 0.4341 37887TIP3 H270236 11.732 6.258 10.759 0.9790 1.0251 -1.0117 37888TIP3 OH270237 6.299 3.774 2.253 0.2147 0.2079 0.1307 37888TIP3 H170238 6.368 3.770 2.186 0.5139 -1.4034 0.4955 37888TIP3 H270239 6.341 3.819 2.327 0.5228 0.2204 -0.0481 37889TIP3 OH270240 10.689 11.324 3.802 -0.3588 -0.0970 0.3860 37889TIP3 H170241 10.755 11.318 3.872 -0.7941 0.8775 0.9045 37889TIP3 H270242 10.691 11.416 3.776 0.0119 -0.5049 -1.1228 37890TIP3 OH270243 6.644 10.042 9.843 0.0711 0.5057 -0.6954 37890TIP3 H170244 6.691 10.115 9.882 0.4190 -0.2589 0.3669 37890TIP3 H270245 6.579 10.018 9.909 -0.0841 -0.1041 -1.0652 37891TIP3 OH270246 11.020 6.413 2.717 0.2519 -0.1597 0.3726 37891TIP3 H170247 11.114 6.429 2.714 0.4228 -1.0564 0.5250 37891TIP3 H270248 10.982 6.479 2.659 0.8182 1.1863 1.4952 37892TIP3 OH270249 9.738 4.601 0.956 0.0245 -0.1217 0.3247 37892TIP3 H170250 9.710 4.509 0.956 0.1841 -0.1704 0.4048 37892TIP3 H270251 9.659 4.650 0.937 -0.0127 -0.2928 0.0415 37893TIP3 OH270252 6.341 6.117 11.410 0.5077 -0.9166 0.3315 37893TIP3 H170253 6.401 6.138 11.482 0.9627 -1.9213 0.2476 37893TIP3 H270254 6.396 6.117 11.332 -0.0133 0.3201 -0.0690 37894TIP3 OH270255 11.391 5.339 8.473 0.1991 0.1752 -0.4472 37894TIP3 H170256 11.454 5.401 8.437 -0.4083 1.2181 0.2357 37894TIP3 H270257 11.413 5.333 8.566 -0.7620 0.6495 -0.1752 37895TIP3 OH270258 1.345 1.050 9.027 0.3137 0.1113 -0.5925 37895TIP3 H170259 1.332 0.963 9.065 -0.4640 0.3368 -0.3156 37895TIP3 H270260 1.298 1.047 8.944 -0.1603 0.4213 -0.3439 37896TIP3 OH270261 1.921 5.060 4.824 -0.0779 -0.0768 0.6728 37896TIP3 H170262 1.837 5.026 4.794 -0.6485 1.3903 0.5141 37896TIP3 H270263 1.974 4.982 4.841 -1.4036 -1.0271 0.6058 37897TIP3 OH270264 5.134 2.565 11.600 -0.0852 -0.3334 -0.0650 37897TIP3 H170265 5.052 2.553 11.649 1.6120 -1.7564 2.6834 37897TIP3 H270266 5.168 2.649 11.632 0.3426 -0.5793 0.1287 37898TIP3 OH270267 9.998 5.519 2.379 0.0490 -0.2251 -0.0251 37898TIP3 H170268 10.086 5.557 2.386 -0.1731 0.2793 0.0954 37898TIP3 H270269 9.964 5.551 2.296 0.6739 -1.9259 -0.9749 37899TIP3 OH270270 5.118 1.140 12.229 -0.0233 -0.6602 0.4841 37899TIP3 H170271 5.142 1.217 12.176 -1.3514 -1.3189 -1.1395 37899TIP3 H270272 5.066 1.176 12.301 -1.6997 -0.1127 -0.9399 37900TIP3 OH270273 11.433 4.512 11.025 -0.1654 -0.1489 0.1690 37900TIP3 H170274 11.432 4.461 11.106 -1.0619 1.2539 1.0865 37900TIP3 H270275 11.519 4.555 11.025 -0.1062 -0.2656 0.3033 37901TIP3 OH270276 4.809 11.044 4.623 -0.3745 0.2651 0.4565 37901TIP3 H170277 4.784 10.989 4.698 -0.2821 -1.2773 -0.5838 37901TIP3 H270278 4.883 11.096 4.654 -0.0700 -0.6623 1.3283 37902TIP3 OH270279 10.618 9.822 3.023 -0.0672 0.3537 -0.4036 37902TIP3 H170280 10.558 9.771 2.969 -0.5204 0.1401 0.2853 37902TIP3 H270281 10.683 9.759 3.053 0.3274 0.5225 -0.8936 37903TIP3 OH270282 8.689 3.022 4.187 0.1894 -0.1804 -0.1021 37903TIP3 H170283 8.783 3.019 4.206 -0.0713 -0.8113 1.1382 37903TIP3 H270284 8.647 3.027 4.272 -0.8974 1.2664 -0.6695 37904TIP3 OH270285 0.279 11.633 9.771 0.3762 -0.0913 0.4234 37904TIP3 H170286 0.340 11.559 9.776 -0.0177 -0.4343 0.2137 37904TIP3 H270287 0.280 11.658 9.678 -0.5478 -0.7470 0.2185 37905TIP3 OH270288 4.397 9.898 10.603 0.1117 0.4387 -0.7554 37905TIP3 H170289 4.319 9.954 10.601 -1.0221 -1.0677 -1.5399 37905TIP3 H270290 4.364 9.811 10.578 2.3159 0.0602 -2.6593 37906TIP3 OH270291 2.763 0.165 2.887 0.4086 -0.1372 0.7203 37906TIP3 H170292 2.721 0.149 2.971 0.3487 -0.1108 0.6956 37906TIP3 H270293 2.706 0.228 2.843 0.8006 0.3773 0.9418 37907TIP3 OH270294 10.905 2.716 11.496 -0.5574 -0.2351 0.4473 37907TIP3 H170295 10.961 2.712 11.418 -1.1063 2.1161 -0.1291 37907TIP3 H270296 10.966 2.710 11.569 0.3914 1.3879 -0.1715 37908TIP3 OH270297 11.569 2.074 12.848 0.4679 -0.8231 -0.3376 37908TIP3 H170298 11.527 2.125 12.918 2.3279 0.3200 0.0098 37908TIP3 H270299 11.512 2.085 12.772 1.3982 2.9213 -0.6583 37909TIP3 OH270300 11.382 6.000 13.174 -0.0032 0.2700 -0.2175 37909TIP3 H170301 11.360 6.047 13.093 1.1664 2.7751 0.7964 37909TIP3 H270302 11.420 5.918 13.144 -2.1450 -0.1246 -2.1223 37910TIP3 OH270303 9.872 4.608 2.955 0.0713 0.0616 0.2448 37910TIP3 H170304 9.963 4.597 2.928 -0.2099 -1.5343 -0.1314 37910TIP3 H270305 9.826 4.632 2.874 0.2428 1.6064 0.5691 37911TIP3 OH270306 3.398 2.205 10.023 0.3787 -0.1226 0.2038 37911TIP3 H170307 3.317 2.158 10.007 0.6010 -0.0159 -1.3545 37911TIP3 H270308 3.455 2.141 10.066 0.3646 -1.0425 -1.0864 37912TIP3 OH270309 7.452 4.279 12.076 -0.5331 0.1545 -0.1694 37912TIP3 H170310 7.481 4.357 12.123 -2.7957 0.7835 0.3273 37912TIP3 H270311 7.401 4.314 12.002 -3.3100 -0.7409 1.1903 37913TIP3 OH270312 1.503 4.856 9.297 0.0661 0.4244 0.2473 37913TIP3 H170313 1.440 4.794 9.336 1.3488 -0.5635 0.8214 37913TIP3 H270314 1.569 4.800 9.256 0.0942 1.4477 -1.1711 37914TIP3 OH270315 8.373 1.983 11.302 -0.1998 0.3365 -0.0054 37914TIP3 H170316 8.429 1.906 11.295 -0.2663 0.0851 1.8157 37914TIP3 H270317 8.431 2.052 11.334 -0.3621 0.7778 -0.6508 37915TIP3 OH270318 7.218 3.608 3.225 0.5061 0.4460 0.2156 37915TIP3 H170319 7.301 3.575 3.259 0.5185 -0.8789 -0.9865 37915TIP3 H270320 7.232 3.616 3.131 -0.7328 0.1708 -0.0170 37916TIP3 OH270321 4.747 2.505 11.007 -0.7252 -0.1597 -0.0534 37916TIP3 H170322 4.705 2.576 10.959 -0.7281 0.0131 0.2042 37916TIP3 H270323 4.777 2.545 11.089 1.9121 0.2580 -1.1313 37917TIP3 OH270324 10.718 3.774 10.567 -0.1594 0.0041 -0.0210 37917TIP3 H170325 10.795 3.831 10.564 -1.3382 1.6407 -0.4418 37917TIP3 H270326 10.692 3.773 10.659 -0.0423 0.0105 0.0122 37918TIP3 OH270327 5.963 10.380 9.250 -0.2987 0.4001 0.5951 37918TIP3 H170328 5.971 10.445 9.180 -1.0447 0.6310 0.7044 37918TIP3 H270329 5.894 10.415 9.307 0.2902 0.2072 1.4367 37919TIP3 OH270330 1.197 8.318 12.905 0.4024 -0.3698 -0.1073 37919TIP3 H170331 1.183 8.291 12.996 -1.0216 -0.0575 -0.2074 37919TIP3 H270332 1.291 8.308 12.891 0.8298 0.6343 1.7404 37920TIP3 OH270333 4.637 10.074 10.065 0.0386 0.5504 -0.3439 37920TIP3 H170334 4.646 10.077 9.970 1.3140 -0.1046 -0.2663 37920TIP3 H270335 4.586 9.995 10.083 -1.7115 1.5800 -0.5389 37921TIP3 OH270336 0.769 6.119 9.985 0.2804 0.5036 0.1276 37921TIP3 H170337 0.723 6.042 10.020 -0.2404 0.6398 -0.2419 37921TIP3 H270338 0.699 6.179 9.959 0.6201 0.1216 -1.8090 37922TIP3 OH270339 3.719 11.168 3.241 -0.7489 0.2620 0.0412 37922TIP3 H170340 3.640 11.115 3.242 -0.3468 -0.3774 -0.5298 37922TIP3 H270341 3.696 11.247 3.288 -2.0212 0.4978 -0.9279 37923TIP3 OH270342 4.667 9.623 1.981 0.1840 -0.3336 -0.1169 37923TIP3 H170343 4.655 9.671 2.063 -0.6932 1.5091 -1.2805 37923TIP3 H270344 4.581 9.587 1.961 -0.2108 1.2002 -1.3762 37924TIP3 OH270345 5.986 4.132 0.946 -0.7103 -0.6679 -0.7456 37924TIP3 H170346 5.934 4.138 1.026 0.8529 -1.1846 0.3560 37924TIP3 H270347 6.002 4.038 0.935 1.2308 -0.4526 -0.1703 37925TIP3 OH270348 11.152 3.102 3.088 -0.1719 0.7778 -0.2996 37925TIP3 H170349 11.080 3.041 3.100 -0.0902 0.5332 -1.0281 37925TIP3 H270350 11.222 3.050 3.049 0.2764 1.0932 0.0724 37926TIP3 OH270351 0.323 1.640 2.106 0.2101 -0.5255 -0.1851 37926TIP3 H170352 0.380 1.700 2.058 0.2753 -1.5144 -1.3752 37926TIP3 H270353 0.333 1.556 2.062 -1.0791 -1.0604 0.4823 37927TIP3 OH270354 8.428 7.888 11.048 0.2160 -0.0654 0.6114 37927TIP3 H170355 8.459 7.878 10.958 -1.0462 0.0735 0.1426 37927TIP3 H270356 8.479 7.825 11.098 1.0285 -0.0585 -0.1718 37928TIP3 OH270357 2.723 8.679 1.581 -0.1530 -0.3631 -0.2840 37928TIP3 H170358 2.795 8.738 1.606 -2.0572 1.8374 0.3248 37928TIP3 H270359 2.729 8.674 1.486 -1.0508 2.4356 -0.5551 37929TIP3 OH270360 3.301 4.648 11.907 0.2728 0.0360 0.1215 37929TIP3 H170361 3.352 4.695 11.841 0.5607 0.8338 0.8987 37929TIP3 H270362 3.245 4.589 11.856 1.5714 -0.4803 -0.7639 37930TIP3 OH270363 3.897 3.643 2.201 -0.3408 -0.0905 -0.0568 37930TIP3 H170364 3.801 3.646 2.208 -0.4254 1.3134 -1.3464 37930TIP3 H270365 3.923 3.572 2.260 -2.0007 0.8462 1.9259 37931TIP3 OH270366 8.749 10.286 4.851 0.0295 -0.1498 0.3833 37931TIP3 H170367 8.766 10.205 4.899 -0.2874 -1.1482 -1.1480 37931TIP3 H270368 8.657 10.280 4.826 0.6447 -0.5543 -1.9580 37932TIP3 OH270369 7.177 8.346 4.518 0.1512 -0.3791 -0.1127 37932TIP3 H170370 7.159 8.368 4.426 0.2735 0.2459 0.0074 37932TIP3 H270371 7.250 8.284 4.514 -0.4272 -1.0485 -0.4788 37933TIP3 OH270372 4.265 4.834 4.269 -0.0953 -0.0942 0.0400 37933TIP3 H170373 4.238 4.900 4.333 0.0424 -0.6561 0.6959 37933TIP3 H270374 4.283 4.883 4.190 -0.0654 0.6476 0.4977 37934TIP3 OH270375 9.642 7.017 10.678 -0.7113 0.4345 -0.2342 37934TIP3 H170376 9.690 7.003 10.597 0.9209 0.6261 0.6648 37934TIP3 H270377 9.656 6.937 10.729 0.1406 1.1849 0.7490 37935TIP3 OH270378 5.044 6.498 1.575 -0.1522 0.5017 0.5421 37935TIP3 H170379 5.103 6.435 1.615 1.4057 -0.6945 -3.1466 37935TIP3 H270380 4.956 6.465 1.595 0.6115 -2.2906 -0.2964 37936TIP3 OH270381 9.019 3.591 8.250 -0.1884 0.1499 0.5547 37936TIP3 H170382 9.095 3.602 8.194 0.1008 -0.7223 0.7501 37936TIP3 H270383 9.053 3.597 8.339 0.0956 -2.4963 0.7004 37937TIP3 OH270384 3.451 0.571 10.360 -0.3872 -0.2772 0.1723 37937TIP3 H170385 3.420 0.482 10.346 -2.1441 0.2992 0.1843 37937TIP3 H270386 3.498 0.593 10.280 -2.5761 -0.1691 -1.1338 37938TIP3 OH270387 7.231 1.678 4.305 0.3980 -0.5457 -0.4784 37938TIP3 H170388 7.284 1.694 4.383 1.2378 1.7648 -1.4444 37938TIP3 H270389 7.141 1.690 4.335 0.7787 1.8121 -0.1062 37939TIP3 OH270390 4.529 5.035 3.135 0.3050 -0.1486 0.2906 37939TIP3 H170391 4.595 4.970 3.111 -0.6044 -0.0497 -2.9885 37939TIP3 H270392 4.448 4.984 3.145 -0.1929 0.2574 -1.2649 37940TIP3 OH270393 1.806 8.165 2.510 -0.2089 0.3883 0.2426 37940TIP3 H170394 1.877 8.106 2.535 1.1882 2.0996 0.5317 37940TIP3 H270395 1.829 8.194 2.422 -1.1040 0.1916 -0.0619 37941TIP3 OH270396 8.461 7.887 11.538 -0.0250 -0.4805 -0.2025 37941TIP3 H170397 8.511 7.827 11.483 1.2138 -0.3240 0.7062 37941TIP3 H270398 8.422 7.831 11.606 0.6772 -0.3596 0.3198 37942TIP3 OH270399 3.175 5.828 9.473 0.1530 -0.0101 -0.3154 37942TIP3 H170400 3.263 5.839 9.509 1.4042 -0.2609 -3.1037 37942TIP3 H270401 3.170 5.736 9.449 -1.5310 -0.3945 1.2699 37943TIP3 OH270402 0.946 4.174 11.925 0.1685 0.1568 0.5390 37943TIP3 H170403 0.895 4.115 11.980 0.6989 0.1673 1.0461 37943TIP3 H270404 0.993 4.116 11.865 0.6620 0.0684 1.0141 37944TIP3 OH270405 0.698 6.531 12.735 0.4397 0.1725 0.0632 37944TIP3 H170406 0.734 6.462 12.679 -2.9684 -2.1570 0.4648 37944TIP3 H270407 0.641 6.581 12.677 0.1676 0.3962 0.5181 37945TIP3 OH270408 7.459 5.919 3.880 0.2351 0.6411 -0.0991 37945TIP3 H170409 7.486 5.836 3.919 -2.9968 -1.0870 -1.1692 37945TIP3 H270410 7.521 5.984 3.914 1.5087 -1.8107 2.5844 37946TIP3 OH270411 0.910 6.340 12.960 0.5991 -0.4944 -0.3218 37946TIP3 H170412 0.819 6.333 12.986 -0.8802 -1.3262 -4.8471 37946TIP3 H270413 0.923 6.434 12.945 0.3400 -0.4311 -0.1578 37947TIP3 OH270414 7.739 6.932 9.457 -0.5995 -0.3363 -0.3669 37947TIP3 H170415 7.783 7.009 9.494 -3.3533 1.1968 -0.0367 37947TIP3 H270416 7.756 6.862 9.520 2.0757 -0.1366 -0.7380 37948TIP3 OH270417 0.501 10.580 11.155 -0.0051 -0.0015 -0.0755 37948TIP3 H170418 0.494 10.532 11.237 -0.3437 -1.1177 -0.7292 37948TIP3 H270419 0.417 10.626 11.146 -0.2998 -0.5568 -0.1984 37949TIP3 OH270420 9.090 4.773 1.461 -0.1135 0.1285 0.2621 37949TIP3 H170421 9.007 4.785 1.414 -0.2614 -0.1661 0.4506 37949TIP3 H270422 9.090 4.842 1.527 -0.5377 -0.3180 0.7315 37950TIP3 OH270423 6.462 0.965 0.474 0.5232 -0.0727 0.0503 37950TIP3 H170424 6.454 1.020 0.396 -3.3192 2.0208 1.6702 37950TIP3 H270425 6.515 1.016 0.535 1.8367 -0.8360 -0.4049 37951TIP3 OH270426 7.290 2.577 3.737 0.1336 -0.1293 0.0674 37951TIP3 H170427 7.332 2.598 3.654 -1.3866 -0.2628 -0.7619 37951TIP3 H270428 7.328 2.639 3.799 -0.5730 1.7332 -1.2700 37952TIP3 OH270429 0.375 2.441 11.101 -0.1209 -0.7743 0.0619 37952TIP3 H170430 0.303 2.387 11.068 0.2876 -0.9896 -0.5100 37952TIP3 H270431 0.358 2.528 11.065 0.5405 -1.1006 -1.0984 37953TIP3 OH270432 6.050 0.365 1.615 0.1834 0.2555 0.0557 37953TIP3 H170433 6.110 0.347 1.688 1.5542 2.0227 -0.5729 37953TIP3 H270434 6.096 0.333 1.538 -0.6207 -0.2597 -0.2240 37954TIP3 OH270435 1.291 10.688 4.284 -0.7799 -0.7800 -0.3882 37954TIP3 H170436 1.360 10.735 4.237 1.0265 -1.4890 1.4093 37954TIP3 H270437 1.315 10.596 4.277 -2.2545 -1.1647 -0.7442 37955TIP3 OH270438 11.563 3.450 12.520 -0.5104 -0.1043 -0.7336 37955TIP3 H170439 11.581 3.391 12.593 -1.6846 -0.5016 -0.7501 37955TIP3 H270440 11.603 3.408 12.444 -0.7440 -0.5320 -0.6212 37956TIP3 OH270441 11.031 2.752 13.151 -0.1637 -0.3939 -0.9489 37956TIP3 H170442 11.092 2.788 13.086 -1.1285 0.1427 -1.5850 37956TIP3 H270443 10.959 2.717 13.099 -1.2513 0.6039 -0.1597 37957TIP3 OH270444 2.575 3.687 10.792 0.1415 -0.3089 0.0329 37957TIP3 H170445 2.629 3.754 10.833 0.3535 -0.0088 -0.7083 37957TIP3 H270446 2.542 3.728 10.712 0.7847 -1.2731 -0.7655 37958TIP3 OH270447 1.920 4.014 11.445 -0.5624 -0.2928 0.4374 37958TIP3 H170448 1.826 4.028 11.441 -1.0112 -2.3219 2.1606 37958TIP3 H270449 1.933 3.928 11.405 0.8489 0.7169 -1.4500 37959TIP3 OH270450 3.037 6.891 3.667 -0.2403 0.1592 0.0071 37959TIP3 H170451 3.113 6.833 3.670 -1.2940 -1.4030 -1.5490 37959TIP3 H270452 2.970 6.846 3.719 -0.6659 0.6395 -0.1099 37960TIP3 OH270453 9.440 10.874 0.838 0.1130 0.6174 0.7209 37960TIP3 H170454 9.450 10.807 0.906 1.4301 0.6421 0.5605 37960TIP3 H270455 9.510 10.937 0.855 -0.1239 1.1164 -0.1037 37961TIP3 OH270456 11.470 0.133 9.015 -0.2319 -0.2624 0.1201 37961TIP3 H170457 11.378 0.119 8.990 0.2112 1.2880 -2.7878 37961TIP3 H270458 11.493 0.054 9.064 -2.5798 -1.5800 -0.7082 37962TIP3 OH270459 4.577 9.996 0.478 -0.1027 0.3568 -0.0742 37962TIP3 H170460 4.668 10.025 0.482 0.2276 -0.7675 1.1645 37962TIP3 H270461 4.580 9.913 0.431 -0.3775 -0.0248 0.5617 37963TIP3 OH270462 2.725 2.966 2.366 -0.1706 -0.2591 -0.2533 37963TIP3 H170463 2.678 2.970 2.283 -0.5955 0.4892 0.0099 37963TIP3 H270464 2.815 2.942 2.342 0.4693 2.6966 -1.2838 37964TIP3 OH270465 10.472 0.626 10.006 0.0601 0.1713 -0.0726 37964TIP3 H170466 10.450 0.535 10.024 -1.4258 0.0224 -2.2463 37964TIP3 H270467 10.522 0.654 10.082 -0.1006 -2.2194 1.0048 37965TIP3 OH270468 2.382 1.560 9.836 -0.3807 0.1939 0.2532 37965TIP3 H170469 2.462 1.518 9.804 0.7719 1.3654 1.4551 37965TIP3 H270470 2.311 1.510 9.796 0.9308 0.0880 -2.1321 37966TIP3 OH270471 5.286 6.467 4.790 0.2950 -0.6389 0.2231 37966TIP3 H170472 5.283 6.372 4.781 0.6573 -0.7107 0.7992 37966TIP3 H270473 5.319 6.498 4.705 1.1795 -1.1069 0.3787 37967TIP3 OH270474 6.639 10.775 9.635 0.0342 0.0199 -0.0219 37967TIP3 H170475 6.695 10.731 9.571 1.0708 0.1860 0.7383 37967TIP3 H270476 6.600 10.703 9.685 -1.0393 -0.1215 -1.0268 37968TIP3 OH270477 5.190 6.400 0.954 0.1864 0.3040 -0.3143 37968TIP3 H170478 5.248 6.325 0.963 -1.6816 -1.2823 -0.7243 37968TIP3 H270479 5.123 6.388 1.021 -0.9901 0.7591 -1.3510 37969TIP3 OH270480 4.438 2.378 12.084 -0.1133 0.0334 -0.7164 37969TIP3 H170481 4.511 2.321 12.107 -0.1208 0.6022 0.8733 37969TIP3 H270482 4.370 2.357 12.148 0.3145 2.5994 0.7562 37970TIP3 OH270483 5.387 11.125 11.029 0.1411 -0.1522 0.1500 37970TIP3 H170484 5.382 11.035 10.997 0.9502 -0.2101 0.1632 37970TIP3 H270485 5.343 11.177 10.961 -1.1973 -0.6528 0.6078 37971TIP3 OH270486 1.499 5.302 0.049 0.4683 -0.2487 -0.3619 37971TIP3 H170487 1.538 5.215 0.051 -0.0240 -0.4764 -0.4486 37971TIP3 H270488 1.569 5.359 0.017 0.2719 -0.9044 -2.1285 37972TIP3 OH270489 6.834 2.523 3.940 -0.1471 0.2790 -0.2675 37972TIP3 H170490 6.748 2.565 3.940 -0.3328 0.3490 3.9906 37972TIP3 H270491 6.817 2.432 3.914 -1.6032 0.2150 0.8064 37973TIP3 OH270492 8.596 7.654 4.541 -0.3708 -0.7281 0.1256 37973TIP3 H170493 8.557 7.585 4.595 -1.2686 -0.7801 -0.5673 37973TIP3 H270494 8.643 7.606 4.472 1.7358 -0.6936 1.4400 37974TIP3 OH270495 6.872 0.880 8.937 0.5588 -0.2755 -0.2987 37974TIP3 H170496 6.862 0.956 8.879 -0.4858 2.6458 3.3123 37974TIP3 H270497 6.786 0.868 8.976 1.1131 -2.3865 0.3752 37975TIP3 OH270498 7.802 3.197 3.492 -0.0509 -0.4668 -0.6468 37975TIP3 H170499 7.866 3.127 3.505 0.1591 -0.0873 0.4859 37975TIP3 H270500 7.835 3.245 3.416 3.0672 1.8342 1.8577 37976TIP3 OH270501 2.198 0.884 10.145 -0.4809 0.3956 0.3560 37976TIP3 H170502 2.143 0.818 10.103 -3.2567 2.1682 0.9655 37976TIP3 H270503 2.148 0.965 10.138 0.5766 1.5036 3.8716 37977TIP3 OH270504 7.335 1.121 10.769 -0.1284 -0.3005 -0.2998 37977TIP3 H170505 7.284 1.201 10.784 -1.1338 -0.7592 -1.1461 37977TIP3 H270506 7.408 1.127 10.831 0.3227 1.7009 -0.9418 37978TIP3 OH270507 10.156 7.214 2.266 -0.3266 -0.7000 -0.1965 37978TIP3 H170508 10.165 7.252 2.179 1.0888 -0.9943 -0.1958 37978TIP3 H270509 10.147 7.120 2.252 -0.9031 -0.6755 -0.0478 37979TIP3 OH270510 11.499 3.427 11.392 0.0006 -0.3699 -0.0641 37979TIP3 H170511 11.414 3.383 11.400 -0.4016 0.2510 -0.7355 37979TIP3 H270512 11.545 3.406 11.473 -0.6189 -1.0850 0.1152 37980TIP3 OH270513 8.021 3.497 8.692 0.3014 -0.5946 0.3880 37980TIP3 H170514 8.096 3.500 8.633 0.5560 -0.5523 0.7116 37980TIP3 H270515 7.946 3.483 8.635 0.5866 -0.9140 0.0896 37981TIP3 OH270516 2.266 4.733 0.566 -0.0337 0.4682 -0.6514 37981TIP3 H170517 2.313 4.704 0.488 0.6390 0.1370 -0.1267 37981TIP3 H270518 2.186 4.680 0.567 0.3502 -0.1126 -0.6620 37982TIP3 OH270519 7.797 0.883 10.591 0.8472 -0.5298 -0.2569 37982TIP3 H170520 7.718 0.931 10.615 3.3559 2.5717 2.8840 37982TIP3 H270521 7.823 0.922 10.508 0.4762 0.4110 0.0463 37983TIP3 OH270522 9.705 8.780 11.117 0.0641 -0.2501 0.2517 37983TIP3 H170523 9.740 8.699 11.156 -2.3433 -0.7018 1.6759 37983TIP3 H270524 9.648 8.816 11.185 0.3217 2.1582 -0.7366 37984TIP3 OH270525 2.056 10.956 13.162 0.1311 0.5982 1.0453 37984TIP3 H170526 1.985 10.970 13.099 -0.1491 0.2674 1.2772 37984TIP3 H270527 2.103 10.880 13.129 1.9877 2.3321 -0.5106 37985TIP3 OH270528 3.854 0.563 12.050 0.0084 -0.2948 0.2915 37985TIP3 H170529 3.781 0.507 12.076 0.7404 -0.6984 1.5990 37985TIP3 H270530 3.858 0.631 12.118 0.9313 -0.3724 0.3281 37986TIP3 OH270531 7.135 2.892 10.584 0.2570 0.2279 0.5158 37986TIP3 H170532 7.083 2.903 10.664 -0.4357 -0.4444 0.1662 37986TIP3 H270533 7.124 2.800 10.560 2.9863 -0.4038 1.3679 37987TIP3 OH270534 3.249 11.748 9.087 -0.0701 0.1192 0.2446 37987TIP3 H170535 3.164 11.771 9.050 -0.5833 -1.9659 0.0031 37987TIP3 H270536 3.243 11.654 9.105 1.6421 0.2396 1.7205 37988TIP3 OH270537 0.560 3.632 9.001 0.1077 -0.8513 -0.3497 37988TIP3 H170538 0.644 3.595 8.975 -0.6341 -2.2137 -0.9369 37988TIP3 H270539 0.527 3.676 8.923 0.3216 -0.2092 -0.0840 37989TIP3 OH270540 1.137 3.703 0.882 0.1876 0.1822 -0.2581 37989TIP3 H170541 1.164 3.715 0.973 1.0652 0.6605 -0.5696 37989TIP3 H270542 1.217 3.714 0.831 0.1688 -2.3489 -0.9601 37990TIP3 OH270543 3.489 2.400 11.127 0.1310 -0.2945 0.6330 37990TIP3 H170544 3.482 2.495 11.138 -0.6952 0.0948 -2.4300 37990TIP3 H270545 3.423 2.378 11.061 0.9940 -2.8430 0.5068 37991TIP3 OH270546 10.265 0.911 12.885 0.3322 -0.2813 0.2647 37991TIP3 H170547 10.352 0.875 12.866 1.6842 1.6343 2.3848 37991TIP3 H270548 10.248 0.972 12.813 -0.0157 -1.7277 -0.9571 37992TIP3 OH270549 0.892 6.452 9.974 0.5705 0.2605 -0.1624 37992TIP3 H170550 0.960 6.502 10.019 0.5035 0.9635 -0.8006 37992TIP3 H270551 0.886 6.493 9.887 -2.1482 1.6700 0.5625 37993TIP3 OH270552 1.524 3.641 12.843 0.0705 -0.2368 -0.1743 37993TIP3 H170553 1.607 3.615 12.803 0.3797 0.8329 -0.2501 37993TIP3 H270554 1.488 3.559 12.877 1.3723 -0.6559 0.2616 37994TIP3 OH270555 10.493 8.616 10.871 0.3436 -0.0232 0.2472 37994TIP3 H170556 10.504 8.707 10.843 1.6761 -0.6529 -1.4020 37994TIP3 H270557 10.527 8.615 10.961 0.1365 1.1321 0.3558 37995TIP3 OH270558 5.944 6.766 9.906 -0.4654 0.4937 -0.0894 37995TIP3 H170559 5.880 6.700 9.935 0.5482 0.2609 1.8378 37995TIP3 H270560 5.930 6.774 9.812 0.9595 -4.3336 -1.0042 37996TIP3 OH270561 0.420 10.360 3.288 -0.2125 0.1215 -0.8623 37996TIP3 H170562 0.390 10.328 3.373 0.5267 -0.4982 -0.8184 37996TIP3 H270563 0.511 10.329 3.282 -0.9449 -1.8860 -2.8587 37997TIP3 OH270564 3.835 0.845 4.179 0.4235 0.0554 0.1568 37997TIP3 H170565 3.836 0.922 4.121 0.7006 -0.5662 -0.6879 37997TIP3 H270566 3.748 0.808 4.168 0.6063 -0.2875 -0.1862 37998TIP3 OH270567 6.174 3.217 3.693 0.3000 0.2134 -0.3824 37998TIP3 H170568 6.154 3.170 3.612 0.4589 2.2964 -1.7295 37998TIP3 H270569 6.096 3.206 3.747 -0.5575 0.2423 -1.5702 37999TIP3 OH270570 10.709 4.575 12.129 -0.5191 -0.0932 -0.1112 37999TIP3 H170571 10.732 4.512 12.197 -1.0730 -0.0867 0.0915 37999TIP3 H270572 10.766 4.650 12.145 -0.8493 0.0274 0.5395 38000TIP3 OH270573 0.718 4.258 3.191 0.6213 0.3157 0.4511 38000TIP3 H170574 0.626 4.240 3.209 1.1534 -1.7860 1.3551 38000TIP3 H270575 0.730 4.231 3.100 0.1163 1.7166 -0.0569 38001TIP3 OH270576 11.158 5.245 8.301 -0.0900 0.2290 -0.2388 38001TIP3 H170577 11.173 5.252 8.395 0.4062 0.0046 -0.2980 38001TIP3 H270578 11.224 5.302 8.262 -0.2691 0.2901 -0.4522 38002TIP3 OH270579 0.853 4.448 0.053 -0.5611 -0.3597 -0.2731 38002TIP3 H170580 0.860 4.423 -0.039 2.3296 -0.0364 -0.2153 38002TIP3 H270581 0.923 4.400 0.097 -0.5397 1.0904 1.3955 38003TIP3 OH270582 6.250 9.024 3.282 0.1837 0.1849 0.1044 38003TIP3 H170583 6.261 9.081 3.358 -1.5195 0.8474 -0.1011 38003TIP3 H270584 6.330 9.036 3.231 0.4112 1.3995 0.7232 38004TIP3 OH270585 10.260 2.264 13.023 0.1712 -0.3273 0.6808 38004TIP3 H170586 10.228 2.291 13.109 0.4348 -0.2655 0.7600 38004TIP3 H270587 10.353 2.288 13.023 0.4288 -1.2796 0.7706 38005TIP3 OH270588 1.214 10.509 9.655 0.6866 0.0732 0.3544 38005TIP3 H170589 1.182 10.443 9.717 -0.2610 0.8489 0.7217 38005TIP3 H270590 1.157 10.500 9.579 1.4633 -0.4701 -0.1785 38006TIP3 OH270591 4.271 5.832 9.345 0.4303 0.9626 0.5560 38006TIP3 H170592 4.220 5.802 9.270 0.3711 -0.2974 1.0750 38006TIP3 H270593 4.207 5.837 9.416 0.0301 4.1540 0.1244 38007TIP3 OH270594 6.732 7.926 0.036 -0.0933 0.2582 -0.2599 38007TIP3 H170595 6.762 7.984 0.106 0.7648 1.9517 -1.8951 38007TIP3 H270596 6.805 7.925 -0.027 -0.4661 -1.9089 -0.7384 38008TIP3 OH270597 7.703 1.293 2.065 0.0942 -0.6655 -0.2936 38008TIP3 H170598 7.734 1.375 2.103 1.9835 -1.1114 -0.7517 38008TIP3 H270599 7.672 1.317 1.977 -0.3946 -0.2817 -0.0191 38009TIP3 OH270600 5.399 6.792 1.683 -0.2151 0.3470 -0.4577 38009TIP3 H170601 5.481 6.837 1.665 0.3677 -0.8563 -0.9193 38009TIP3 H270602 5.368 6.830 1.766 0.5174 1.1883 -0.5550 38010TIP3 OH270603 4.280 8.030 2.337 0.2418 -0.1682 0.4894 38010TIP3 H170604 4.277 7.950 2.389 0.5017 0.2013 1.0812 38010TIP3 H270605 4.373 8.050 2.328 0.1750 0.0889 0.3677 38011TIP3 OH270606 4.761 5.666 3.854 0.2270 0.7232 -0.0556 38011TIP3 H170607 4.738 5.755 3.880 -0.9561 0.4271 -0.0160 38011TIP3 H270608 4.799 5.675 3.767 3.3992 1.6376 1.2988 38012TIP3 OH270609 2.086 4.262 12.387 -0.5588 0.3602 -0.5148 38012TIP3 H170610 2.148 4.277 12.458 -0.5692 -1.6462 -0.0450 38012TIP3 H270611 2.000 4.280 12.426 -0.6547 -1.7300 0.3323 38013TIP3 OH270612 1.861 3.300 0.873 -0.0417 -0.4410 0.2317 38013TIP3 H170613 1.879 3.208 0.853 0.8810 -0.6124 1.7312 38013TIP3 H270614 1.924 3.323 0.941 0.8556 1.7727 -1.1970 38014TIP3 OH270615 8.578 1.940 10.864 -0.1167 0.0891 -0.4193 38014TIP3 H170616 8.483 1.930 10.851 -0.4992 0.8060 1.5567 38014TIP3 H270617 8.616 1.912 10.780 -2.2120 3.0731 -2.5748 38015TIP3 OH270618 4.715 7.396 1.123 0.1636 0.0170 0.0674 38015TIP3 H170619 4.662 7.336 1.071 0.6877 0.3435 -0.8795 38015TIP3 H270620 4.708 7.363 1.212 -3.3383 1.2538 0.4046 38016TIP3 OH270621 2.712 7.890 3.408 0.0516 -0.4537 0.4010 38016TIP3 H170622 2.758 7.879 3.491 1.2007 1.0400 0.0073 38016TIP3 H270623 2.782 7.897 3.343 -0.8167 -0.8247 -0.6003 38017TIP3 OH270624 5.308 0.674 12.959 0.2345 0.0903 -0.2911 38017TIP3 H170625 5.342 0.728 13.031 -1.4626 0.4738 0.2727 38017TIP3 H270626 5.230 0.721 12.930 -1.5985 -2.3015 0.5364 38018TIP3 OH270627 1.970 3.974 0.731 -0.1150 0.1496 -0.1431 38018TIP3 H170628 1.946 4.066 0.718 -0.9506 -0.1201 -0.5798 38018TIP3 H270629 1.968 3.936 0.643 1.1654 -0.0748 -0.0882 38019TIP3 OH270630 8.693 7.375 10.886 0.5344 0.2674 -0.1489 38019TIP3 H170631 8.614 7.424 10.909 1.7260 1.3214 1.9489 38019TIP3 H270632 8.756 7.397 10.954 2.4597 -1.0463 -1.4030 38020TIP3 OH270633 6.821 11.752 4.413 0.5196 -0.3726 -0.6875 38020TIP3 H170634 6.848 11.825 4.358 -0.3434 1.0983 0.7720 38020TIP3 H270635 6.840 11.674 4.360 2.7421 0.8008 -1.7543 38021TIP3 OH270636 0.478 2.158 3.022 0.8362 0.1856 0.2458 38021TIP3 H170637 0.455 2.072 3.059 -0.3605 0.0898 -0.6359 38021TIP3 H270638 0.558 2.141 2.972 -0.0747 -0.7610 -0.9828 38022TIP3 OH270639 6.103 10.479 4.598 0.1391 0.3914 0.2472 38022TIP3 H170640 6.173 10.530 4.640 2.6573 -2.7486 0.1839 38022TIP3 H270641 6.062 10.431 4.670 -0.5545 0.5990 -0.0014 38023TIP3 OH270642 3.755 8.231 4.941 -0.0244 0.4264 0.3806 38023TIP3 H170643 3.725 8.250 5.030 -0.0954 1.5955 0.1264 38023TIP3 H270644 3.683 8.261 4.884 0.6152 1.0451 -0.1245 38024TIP3 OH270645 10.683 8.641 0.286 0.1672 -0.4171 -0.0474 38024TIP3 H170646 10.775 8.667 0.281 0.7674 -2.0064 1.5223 38024TIP3 H270647 10.660 8.617 0.197 1.0247 0.7200 -0.6029 38025TIP3 OH270648 5.632 10.531 3.576 -0.0883 0.6846 -0.0641 38025TIP3 H170649 5.701 10.584 3.538 1.1214 -0.6159 0.2318 38025TIP3 H270650 5.599 10.478 3.502 -0.4742 0.9913 -0.1136 38026TIP3 OH270651 10.187 10.417 12.289 -0.5198 0.0679 0.6582 38026TIP3 H170652 10.172 10.417 12.195 -0.2718 -0.9979 0.6043 38026TIP3 H270653 10.167 10.327 12.317 1.2408 -0.1596 1.3040 38027TIP3 OH270654 7.845 2.635 13.115 -0.3984 0.1956 -0.0973 38027TIP3 H170655 7.924 2.591 13.146 1.6843 1.9920 -2.4636 38027TIP3 H270656 7.807 2.575 13.051 0.6501 0.4564 -0.9896 38028TIP3 OH270657 4.049 4.802 2.229 0.3477 0.3680 -0.0802 38028TIP3 H170658 4.085 4.812 2.141 0.0702 1.5651 -0.0788 38028TIP3 H270659 4.001 4.719 2.226 -0.4820 0.8555 -1.3726 38029TIP3 OH270660 6.400 7.994 10.917 0.5704 -0.5339 0.1600 38029TIP3 H170661 6.440 7.916 10.956 -0.2542 -1.8350 -1.4610 38029TIP3 H270662 6.442 8.002 10.831 -0.9535 -0.5779 -0.6261 38030TIP3 OH270663 6.908 11.473 10.387 -0.0900 0.2788 -0.5569 38030TIP3 H170664 6.898 11.433 10.473 -0.0586 0.1727 -0.6013 38030TIP3 H270665 6.873 11.407 10.326 0.6233 0.0151 -0.6937 38031TIP3 OH270666 6.495 2.744 9.335 -0.3522 -0.0073 0.0286 38031TIP3 H170667 6.447 2.712 9.258 2.1424 0.4787 -1.8792 38031TIP3 H270668 6.464 2.690 9.407 -0.3987 -2.8725 -1.9738 38032TIP3 OH270669 6.923 4.450 1.167 -0.2436 0.0196 0.2637 38032TIP3 H170670 6.850 4.400 1.203 0.6828 -0.7799 1.0765 38032TIP3 H270671 6.925 4.531 1.218 -1.2153 0.5335 -0.4849 38033TIP3 OH270672 9.248 9.687 12.685 0.0145 0.0641 0.7426 38033TIP3 H170673 9.223 9.721 12.771 -0.7907 -0.1201 0.5900 38033TIP3 H270674 9.307 9.753 12.649 0.0371 0.3337 1.2628 38034TIP3 OH270675 2.887 11.546 0.806 0.2809 -0.1196 -0.0457 38034TIP3 H170676 2.898 11.539 0.901 -0.5593 -0.0453 0.0569 38034TIP3 H270677 2.952 11.611 0.780 0.2981 0.0978 0.5220 38035TIP3 OH270678 10.328 11.050 12.886 -0.3412 0.0737 0.5782 38035TIP3 H170679 10.378 10.998 12.949 -2.1347 -2.0599 0.3857 38035TIP3 H270680 10.286 11.118 12.938 -0.5894 -0.7212 1.4376 38036TIP3 OH270681 4.588 6.507 2.025 -0.4260 0.3844 -0.2880 38036TIP3 H170682 4.516 6.545 1.974 -0.7099 0.1121 -0.1000 38036TIP3 H270683 4.652 6.479 1.959 0.5625 2.6487 -0.3622 38037TIP3 OH270684 2.618 0.637 9.093 0.8414 0.1902 0.1274 38037TIP3 H170685 2.611 0.571 9.024 -1.8171 0.2707 0.2068 38037TIP3 H270686 2.618 0.721 9.046 -2.2824 0.3028 0.1369 38038TIP3 OH270687 4.109 8.801 4.573 -0.3895 0.5267 -0.4486 38038TIP3 H170688 4.078 8.759 4.653 2.9598 0.8723 1.2273 38038TIP3 H270689 4.165 8.735 4.532 -0.2640 1.1429 -1.2947 38039TIP3 OH270690 1.020 8.723 11.351 0.5382 0.1365 -0.2129 38039TIP3 H170691 1.080 8.684 11.287 0.0676 0.7788 -1.0759 38039TIP3 H270692 1.052 8.813 11.362 2.0986 -0.6291 2.3647 38040TIP3 OH270693 5.588 0.680 11.169 -0.4033 0.1936 0.2854 38040TIP3 H170694 5.503 0.696 11.209 -1.7483 -1.6802 -1.6507 38040TIP3 H270695 5.612 0.763 11.128 -2.1728 0.2705 -0.6619 38041TIP3 OH270696 3.794 2.906 2.708 0.1765 -0.4005 -0.0396 38041TIP3 H170697 3.763 2.992 2.677 1.1969 0.3827 1.0039 38041TIP3 H270698 3.719 2.848 2.697 -0.0089 0.1751 -2.4198 38042TIP3 OH270699 7.637 7.555 9.039 -0.3613 0.2565 -0.2294 38042TIP3 H170700 7.685 7.567 9.122 0.5501 1.0378 -0.8450 38042TIP3 H270701 7.669 7.626 8.983 -0.5026 -0.6346 -1.4710 38043TIP3 OH270702 3.945 10.985 12.661 0.2802 -0.0485 -0.2482 38043TIP3 H170703 3.872 11.012 12.606 -0.2427 0.1361 0.5248 38043TIP3 H270704 3.982 10.908 12.616 -0.1945 0.0388 -0.7977 38044TIP3 OH270705 1.612 9.440 1.919 0.5457 -0.1803 0.2348 38044TIP3 H170706 1.578 9.498 1.987 -0.7653 -0.9217 0.2316 38044TIP3 H270707 1.689 9.486 1.885 1.5905 -0.0558 2.5992 38045TIP3 OH270708 7.531 10.986 10.595 0.1087 0.0211 0.4353 38045TIP3 H170709 7.575 10.935 10.663 0.4130 0.7834 0.8183 38045TIP3 H270710 7.501 11.065 10.639 -1.3242 -0.3019 0.0930 38046TIP3 OH270711 4.186 6.254 9.466 0.3086 0.2692 -0.0551 38046TIP3 H170712 4.153 6.279 9.553 1.7132 0.1451 0.5573 38046TIP3 H270713 4.173 6.332 9.413 1.1230 1.0214 0.7962 38047TIP3 OH270714 8.522 4.799 1.512 -0.3836 -0.1638 -0.8465 38047TIP3 H170715 8.427 4.806 1.502 -0.5071 0.1070 0.3846 38047TIP3 H270716 8.554 4.782 1.424 -1.5695 -0.1860 -1.2898 38048TIP3 OH270717 5.031 5.271 10.784 -0.2440 0.0923 -0.4719 38048TIP3 H170718 4.988 5.356 10.797 0.0847 0.0353 1.2290 38048TIP3 H270719 4.960 5.207 10.790 -0.5452 0.2283 -2.0963 38049TIP3 OH270720 4.364 9.600 10.454 0.5229 0.0649 0.2519 38049TIP3 H170721 4.390 9.542 10.383 0.3435 -1.4801 1.4109 38049TIP3 H270722 4.324 9.543 10.519 -3.9065 1.9674 -0.4277 38050TIP3 OH270723 11.310 8.742 2.682 0.3975 0.0495 0.1978 38050TIP3 H170724 11.394 8.777 2.711 -0.1379 0.9011 0.7751 38050TIP3 H270725 11.270 8.707 2.762 0.0241 0.0334 0.0067 38051TIP3 OH270726 0.187 -0.002 2.377 -0.3092 -0.1995 -0.3574 38051TIP3 H170727 0.128 0.067 2.410 0.9165 0.3129 0.8944 38051TIP3 H270728 0.204 -0.057 2.454 3.3909 1.5583 0.3296 38052TIP3 OH270729 9.831 7.311 3.564 -0.1264 -0.1548 -0.0280 38052TIP3 H170730 9.813 7.397 3.527 1.6731 0.3181 0.1058 38052TIP3 H270731 9.902 7.327 3.627 -0.5989 -1.5394 0.8933 38053TIP3 OH270732 4.423 2.651 1.518 -0.7414 -0.0203 -0.0711 38053TIP3 H170733 4.498 2.625 1.573 1.2486 2.2327 -1.4984 38053TIP3 H270734 4.433 2.599 1.438 0.6703 1.7465 -1.1312 38054TIP3 OH270735 9.723 11.409 10.644 0.6578 0.2706 0.1514 38054TIP3 H170736 9.672 11.489 10.634 -1.0984 -0.8569 -0.3832 38054TIP3 H270737 9.762 11.416 10.731 -0.4147 1.1953 0.5785 38055TIP3 OH270738 1.519 4.241 4.058 0.5160 -0.1845 -0.2938 38055TIP3 H170739 1.522 4.173 4.125 -0.0976 -0.0144 -0.0828 38055TIP3 H270740 1.430 4.234 4.021 1.3961 -1.4645 -2.3334 38056TIP3 OH270741 4.432 9.211 1.918 0.1580 -0.4563 0.4912 38056TIP3 H170742 4.439 9.306 1.930 0.1458 -0.2109 -1.1640 38056TIP3 H270743 4.514 9.187 1.874 0.1218 -1.2086 0.8228 38057TIP3 OH270744 11.442 3.827 0.372 0.3613 -0.2254 -0.5299 38057TIP3 H170745 11.414 3.867 0.289 0.3173 -2.1115 -1.4852 38057TIP3 H270746 11.363 3.827 0.426 0.2513 0.5471 -0.6718 38058TIP3 OH270747 2.215 0.329 1.970 -0.1204 0.0359 0.2662 38058TIP3 H170748 2.122 0.307 1.964 -0.1588 0.3047 -0.1911 38058TIP3 H270749 2.217 0.406 2.027 -0.0018 -1.0178 1.7218 38059TIP3 OH270750 2.224 4.917 11.037 -0.0621 0.1012 -0.3952 38059TIP3 H170751 2.251 4.825 11.047 -0.0518 0.0072 -1.2151 38059TIP3 H270752 2.254 4.959 11.117 -1.5840 -0.9557 0.8012 38060TIP3 OH270753 11.285 10.542 2.769 0.2147 -0.0283 0.6215 38060TIP3 H170754 11.269 10.619 2.715 0.9158 0.3025 0.8800 38060TIP3 H270755 11.306 10.473 2.705 -1.6393 -0.3404 0.3120 38061TIP3 OH270756 6.035 2.717 3.643 -0.1251 0.0911 -0.5251 38061TIP3 H170757 5.982 2.711 3.562 -0.5232 -1.0060 -0.2113 38061TIP3 H270758 5.977 2.761 3.705 0.0695 0.6656 -0.7449 38062TIP3 OH270759 1.193 4.863 2.207 0.1309 -0.0367 0.1913 38062TIP3 H170760 1.195 4.768 2.211 3.4229 -0.1115 -0.1917 38062TIP3 H270761 1.179 4.883 2.114 2.0373 -0.2758 -0.1866 38063TIP3 OH270762 11.356 1.295 9.547 -0.1929 -0.0927 -0.2847 38063TIP3 H170763 11.277 1.310 9.496 -0.3560 -0.0949 -0.0338 38063TIP3 H270764 11.343 1.347 9.627 0.3734 0.4938 -0.5609 38064TIP3 OH270765 6.403 4.773 12.753 0.2931 0.8175 0.4049 38064TIP3 H170766 6.336 4.747 12.691 -0.4609 -0.0529 1.5437 38064TIP3 H270767 6.482 4.783 12.700 -0.2399 -0.2338 -0.6440 38065TIP3 OH270768 3.231 2.861 10.132 0.5343 0.2708 0.6879 38065TIP3 H170769 3.299 2.913 10.174 0.0100 -0.0528 1.9774 38065TIP3 H270770 3.167 2.844 10.201 -0.4014 -0.2226 -0.2618 38066TIP3 OH270771 6.785 8.924 1.362 0.1586 -0.6729 -0.1134 38066TIP3 H170772 6.785 8.844 1.415 -0.0778 1.0762 2.7469 38066TIP3 H270773 6.859 8.912 1.302 -1.9124 -4.4252 -2.3209 38067TIP3 OH270774 5.344 10.591 11.338 0.5136 -0.0071 0.0192 38067TIP3 H170775 5.400 10.668 11.341 -0.6534 0.9158 -0.9755 38067TIP3 H270776 5.360 10.553 11.252 -1.2856 1.0184 -0.8296 38068TIP3 OH270777 4.130 3.063 9.150 -0.3740 0.1332 -0.4812 38068TIP3 H170778 4.131 3.050 9.055 1.1410 0.1709 -0.5076 38068TIP3 H270779 4.196 3.131 9.165 0.5851 -1.0082 0.7120 38069TIP3 OH270780 3.397 5.087 2.297 -0.5010 -0.0666 -0.0162 38069TIP3 H170781 3.390 5.059 2.206 -1.8250 1.3013 -0.3791 38069TIP3 H270782 3.346 5.023 2.347 1.2893 -1.5733 -0.0042 38070TIP3 OH270783 1.901 10.658 11.997 0.6305 -0.4752 0.2668 38070TIP3 H170784 1.982 10.611 11.979 0.1422 -1.2069 -0.0971 38070TIP3 H270785 1.834 10.590 12.000 0.0484 0.1008 0.6953 38071TIP3 OH270786 2.603 2.165 2.878 -0.3991 0.1898 0.2657 38071TIP3 H170787 2.555 2.233 2.926 -0.9257 -1.0804 1.6087 38071TIP3 H270788 2.691 2.201 2.868 -0.6718 1.0901 0.9176 38072TIP3 OH270789 1.614 3.155 1.181 -0.0066 0.8754 -0.8138 38072TIP3 H170790 1.709 3.171 1.185 -0.0371 1.1054 -0.9683 38072TIP3 H270791 1.575 3.242 1.196 -0.2301 0.4745 1.2679 38073TIP3 OH270792 0.619 6.608 11.095 0.0097 -0.3412 0.2954 38073TIP3 H170793 0.639 6.673 11.028 0.5264 -0.8323 -0.0370 38073TIP3 H270794 0.523 6.602 11.095 -0.0531 0.5685 0.4852 38074TIP3 OH270795 3.968 10.346 4.952 -0.1615 0.2793 -0.4517 38074TIP3 H170796 3.900 10.412 4.965 0.0532 0.2796 0.7540 38074TIP3 H270797 3.943 10.302 4.871 -0.5877 1.4949 -1.0076 38075TIP3 OH270798 5.387 0.706 11.813 0.2454 -0.2026 -0.4285 38075TIP3 H170799 5.404 0.645 11.886 -1.1442 -1.5130 -1.1424 38075TIP3 H270800 5.316 0.665 11.764 -1.1458 2.3026 -0.6497 38076TIP3 OH270801 6.814 11.639 2.271 0.0059 -0.9976 -0.1102 38076TIP3 H170802 6.730 11.653 2.228 0.7312 1.0413 -1.0171 38076TIP3 H270803 6.820 11.711 2.335 0.9392 -1.2614 0.1172 38077TIP3 OH270804 3.184 0.568 11.683 0.1062 0.3227 0.2539 38077TIP3 H170805 3.270 0.609 11.671 0.6194 -1.1158 -1.2881 38077TIP3 H270806 3.122 0.640 11.681 1.3151 1.5978 2.9059 38078TIP3 OH270807 1.524 2.441 2.198 -0.5796 0.0402 0.1971 38078TIP3 H170808 1.580 2.514 2.171 -0.6632 0.3348 0.7909 38078TIP3 H270809 1.582 2.366 2.202 -0.0222 0.5015 1.5936 38079TIP3 OH270810 1.062 5.591 11.109 -0.3050 0.3876 0.3884 38079TIP3 H170811 1.053 5.678 11.150 -1.2394 0.1463 0.7374 38079TIP3 H270812 1.156 5.574 11.109 -0.1574 1.1269 0.9142 38080TIP3 OH270813 5.007 10.779 1.830 0.0753 -0.0565 -0.4608 38080TIP3 H170814 4.977 10.688 1.828 -1.3863 0.3209 1.2823 38080TIP3 H270815 5.102 10.773 1.837 0.0444 -1.4277 -0.8292 38081TIP3 OH270816 11.729 7.369 1.676 -0.4420 -0.1986 0.0146 38081TIP3 H170817 11.656 7.402 1.729 -0.6900 -1.9161 0.8189 38081TIP3 H270818 11.790 7.443 1.671 -1.3161 0.6331 1.0327 38082TIP3 OH270819 1.321 9.338 11.812 -0.1177 -0.1817 0.0377 38082TIP3 H170820 1.292 9.324 11.903 0.7352 0.0352 0.3543 38082TIP3 H270821 1.251 9.302 11.759 -0.2194 -1.1513 0.7974 38083TIP3 OH270822 9.414 10.154 11.589 -0.4652 0.2532 -0.0561 38083TIP3 H170823 9.463 10.133 11.668 -0.3093 1.2196 0.1094 38083TIP3 H270824 9.392 10.068 11.551 -0.4409 -0.2162 0.9577 38084TIP3 OH270825 7.048 5.001 4.435 0.3240 -0.6837 -0.1169 38084TIP3 H170826 7.086 4.986 4.521 0.9559 0.8517 -0.1120 38084TIP3 H270827 7.092 5.079 4.402 -2.6937 1.1590 -0.1527 38085TIP3 OH270828 9.932 5.831 2.857 0.8455 0.0136 0.5003 38085TIP3 H170829 9.999 5.766 2.834 1.3082 1.1361 -1.5471 38085TIP3 H270830 9.849 5.789 2.835 0.8269 -1.2610 2.7420 38086TIP3 OH270831 9.543 1.191 12.691 0.5092 0.0961 -0.4730 38086TIP3 H170832 9.569 1.195 12.783 -1.1541 -1.4752 0.1093 38086TIP3 H270833 9.575 1.274 12.654 2.2018 0.2758 1.2184 38087TIP3 OH270834 5.832 0.144 2.150 -0.2224 -0.7643 0.2375 38087TIP3 H170835 5.908 0.108 2.105 0.4045 -2.4893 2.4908 38087TIP3 H270836 5.777 0.068 2.169 -1.0031 0.0443 1.3530 38088TIP3 OH270837 2.457 6.811 2.490 -0.0452 0.3399 -0.0627 38088TIP3 H170838 2.463 6.722 2.458 0.7295 0.7229 -1.0275 38088TIP3 H270839 2.547 6.843 2.490 -0.2435 0.9460 0.8058 38089TIP3 OH270840 10.717 6.686 9.446 -0.0131 -0.5023 -0.4633 38089TIP3 H170841 10.705 6.770 9.401 -1.6438 0.6558 1.9536 38089TIP3 H270842 10.806 6.690 9.480 -0.3659 0.6721 0.3782 38090TIP3 OH270843 4.693 2.971 1.909 -0.7484 0.1896 0.3951 38090TIP3 H170844 4.643 2.987 1.989 1.2390 1.8804 1.3902 38090TIP3 H270845 4.686 3.052 1.860 0.7916 0.4011 0.4764 38091TIP3 OH270846 8.649 2.058 0.247 -0.0585 -0.1663 -0.0969 38091TIP3 H170847 8.708 2.125 0.215 0.2065 -1.2918 -2.1170 38091TIP3 H270848 8.703 1.980 0.255 -0.3815 -0.2174 2.1320 38092TIP3 OH270849 7.140 7.685 10.368 0.3187 0.3633 -0.1952 38092TIP3 H170850 7.234 7.692 10.379 0.0814 0.4436 2.5479 38092TIP3 H270851 7.108 7.657 10.454 -2.1843 0.6452 -0.9588 38093TIP3 OH270852 2.616 9.285 11.110 0.2267 0.2177 0.4282 38093TIP3 H170853 2.630 9.369 11.065 -3.2948 0.7824 0.0471 38093TIP3 H270854 2.598 9.223 11.039 -0.5233 -0.0220 0.8115 38094TIP3 OH270855 0.579 3.460 1.114 -0.0630 0.0916 0.4635 38094TIP3 H170856 0.597 3.397 1.044 1.5236 -0.8448 1.6251 38094TIP3 H270857 0.659 3.459 1.167 -1.1156 0.9493 2.1450 38095TIP3 OH270858 10.459 6.234 9.432 -0.1947 0.6638 -0.9210 38095TIP3 H170859 10.375 6.199 9.462 -0.2233 1.4408 -0.0565 38095TIP3 H270860 10.436 6.285 9.354 -0.5557 1.0007 -0.5989 38096TIP3 OH270861 3.134 9.051 8.926 -0.6118 -0.1263 -0.6226 38096TIP3 H170862 3.215 9.062 8.975 -0.3134 0.3072 -1.2056 38096TIP3 H270863 3.134 8.958 8.900 -1.4354 -0.7152 1.3248 38097TIP3 OH270864 1.002 11.755 3.643 0.2210 -0.1239 0.2333 38097TIP3 H170865 0.973 11.725 3.557 3.3182 0.2504 -1.0794 38097TIP3 H270866 1.070 11.692 3.669 1.7592 1.6317 0.7362 38098TIP3 OH270867 6.547 5.317 0.764 -0.7871 -0.3617 -0.2418 38098TIP3 H170868 6.538 5.265 0.684 -1.4154 -0.1061 -0.3403 38098TIP3 H270869 6.604 5.390 0.739 -0.9648 -0.2937 -0.4505 38099TIP3 OH270870 6.344 10.410 2.837 0.1835 -0.0287 -0.0933 38099TIP3 H170871 6.350 10.339 2.772 -1.6392 -0.3106 -0.0191 38099TIP3 H270872 6.434 10.440 2.849 1.1260 -2.7301 0.3025 38100TIP3 OH270873 9.981 6.121 11.989 -0.2998 0.0350 -0.4622 38100TIP3 H170874 10.058 6.077 11.952 -0.5155 -0.9523 0.2155 38100TIP3 H270875 10.017 6.190 12.043 0.0332 1.1890 -2.0903 38101TIP3 OH270876 9.082 8.755 3.904 -0.4768 -0.1379 -0.0988 38101TIP3 H170877 9.008 8.697 3.922 -0.5462 -1.4129 -3.5678 38101TIP3 H270878 9.042 8.840 3.889 -1.2220 -0.6401 -1.1384 38102TIP3 OH270879 3.196 4.247 4.952 0.9029 -0.2939 -0.0784 38102TIP3 H170880 3.161 4.248 5.041 2.0251 -3.2472 0.4820 38102TIP3 H270881 3.291 4.249 4.964 1.0570 0.1704 -1.2669 38103TIP3 OH270882 4.833 5.097 10.875 0.0651 -0.2487 0.5068 38103TIP3 H170883 4.769 5.121 10.941 0.6041 -1.6437 1.5974 38103TIP3 H270884 4.789 5.029 10.823 0.6061 -1.1650 1.2197 38104TIP3 OH270885 4.524 6.665 4.042 -0.1695 0.4414 0.3825 38104TIP3 H170886 4.527 6.621 4.128 0.2859 0.6407 0.4693 38104TIP3 H270887 4.598 6.725 4.043 -0.4079 0.7458 0.0063 38105TIP3 OH270888 0.314 4.762 9.353 -0.8241 0.3770 -0.1005 38105TIP3 H170889 0.246 4.829 9.354 -0.3461 0.8721 -0.4520 38105TIP3 H270890 0.346 4.759 9.444 -1.5468 -0.1130 0.1505 38106TIP3 OH270891 5.227 9.215 4.782 -0.4254 0.1532 -0.4107 38106TIP3 H170892 5.311 9.194 4.822 0.4718 1.4610 -1.5259 38106TIP3 H270893 5.168 9.229 4.856 0.3825 -0.5439 0.3919 38107TIP3 OH270894 9.356 5.909 2.288 0.3315 0.4012 1.0802 38107TIP3 H170895 9.444 5.891 2.255 -0.0694 -1.9337 1.0671 38107TIP3 H270896 9.302 5.916 2.210 0.0332 -1.2763 1.0937 38108TIP3 OH270897 11.241 5.474 9.357 -0.3278 0.3279 0.0729 38108TIP3 H170898 11.262 5.383 9.379 1.9778 -0.3722 -3.9685 38108TIP3 H270899 11.314 5.524 9.393 -0.5231 0.2947 0.5198 38109TIP3 OH270900 10.295 11.565 2.513 -0.7169 0.3784 -0.1636 38109TIP3 H170901 10.380 11.563 2.556 -0.6014 -1.6395 -0.4277 38109TIP3 H270902 10.290 11.653 2.474 0.7548 0.9039 0.7567 38110TIP3 OH270903 5.012 11.403 13.006 -0.1344 0.3689 0.0972 38110TIP3 H170904 5.063 11.437 13.080 0.3188 2.1008 -0.9370 38110TIP3 H270905 5.061 11.326 12.977 1.9354 1.8769 -0.7547 38111TIP3 OH270906 6.356 7.924 2.579 0.3625 0.0260 -0.3567 38111TIP3 H170907 6.403 7.841 2.596 -1.5222 -0.8965 0.6450 38111TIP3 H270908 6.320 7.914 2.491 1.1771 0.3386 -0.7409 38112TIP3 OH270909 7.408 8.459 0.830 0.7940 0.0843 -0.1709 38112TIP3 H170910 7.379 8.423 0.746 -1.3361 0.5263 0.3171 38112TIP3 H270911 7.402 8.385 0.891 1.4874 -0.0140 -0.2122 38113TIP3 OH270912 9.266 8.352 11.519 -0.1234 0.6003 0.0865 38113TIP3 H170913 9.287 8.301 11.597 -0.6758 1.3436 0.7437 38113TIP3 H270914 9.172 8.341 11.508 0.2058 -1.0901 -1.6591 38114TIP3 OH270915 8.715 0.279 9.420 -0.0998 0.0315 0.7182 38114TIP3 H170916 8.748 0.249 9.505 -4.1289 -2.0296 1.8293 38114TIP3 H270917 8.737 0.208 9.359 2.6832 1.4562 -0.0816 38115TIP3 OH270918 5.293 11.404 12.232 0.6765 0.1235 -0.7506 38115TIP3 H170919 5.238 11.480 12.251 1.4225 0.7619 -1.0825 38115TIP3 H270920 5.382 11.439 12.230 1.2653 -1.1280 1.1440 38116TIP3 OH270921 7.745 11.728 0.702 0.1320 -0.5803 -0.6079 38116TIP3 H170922 7.776 11.731 0.793 -1.1437 1.4405 -0.1779 38116TIP3 H270923 7.656 11.695 0.709 -1.2962 2.8460 -0.5993 38117TIP3 OH270924 10.085 10.192 1.754 -0.4522 -0.1251 -0.1498 38117TIP3 H170925 10.142 10.180 1.830 -2.6342 -2.1328 1.3050 38117TIP3 H270926 10.135 10.248 1.696 3.9936 -3.3360 0.0304 38118TIP3 OH270927 5.215 1.390 0.750 -0.4084 0.0992 -0.2882 38118TIP3 H170928 5.261 1.310 0.777 -0.8160 0.3076 1.1165 38118TIP3 H270929 5.129 1.360 0.721 -0.2469 -0.0621 -0.5929 38119TIP3 OH270930 6.285 4.847 3.309 0.0766 -0.8665 -0.0269 38119TIP3 H170931 6.230 4.871 3.383 0.0124 -0.4608 -0.2013 38119TIP3 H270932 6.343 4.922 3.296 0.3584 -1.1002 -0.1336 38120TIP3 OH270933 7.412 10.791 0.767 0.4941 -0.4245 0.3704 38120TIP3 H170934 7.475 10.790 0.839 1.9246 1.7569 -0.7283 38120TIP3 H270935 7.379 10.881 0.766 0.7331 -0.3029 -1.8343 38121TIP3 OH270936 0.021 11.747 11.376 -0.0301 0.0025 -0.1718 38121TIP3 H170937 -0.026 11.810 11.430 0.4436 -1.1376 1.6552 38121TIP3 H270938 0.095 11.797 11.340 -0.1086 0.6908 0.5889 38122TIP3 OH270939 11.502 0.328 2.652 -0.5685 -0.3264 0.1829 38122TIP3 H170940 11.408 0.330 2.669 -0.2337 2.9963 2.6944 38122TIP3 H270941 11.516 0.395 2.585 -0.0359 -1.3898 -0.7979 38123TIP3 OH270942 4.302 8.573 12.505 0.2554 0.4728 0.3839 38123TIP3 H170943 4.244 8.504 12.538 -0.1123 0.8372 0.5047 38123TIP3 H270944 4.285 8.575 12.411 -0.0791 0.7161 0.4476 38124TIP3 OH270945 6.158 10.358 11.254 -0.2583 -0.0211 -0.2677 38124TIP3 H170946 6.194 10.359 11.165 0.0360 -0.7258 -0.1621 38124TIP3 H270947 6.206 10.288 11.298 0.5308 1.1574 0.8340 38125TIP3 OH270948 5.260 5.455 11.533 -0.0298 -0.3320 -0.5141 38125TIP3 H170949 5.324 5.384 11.528 0.5941 0.1903 -0.0414 38125TIP3 H270950 5.194 5.432 11.467 -0.9635 -2.4337 1.0509 38126TIP3 OH270951 1.722 1.927 10.543 -0.2377 0.9940 -0.5791 38126TIP3 H170952 1.651 1.939 10.606 -0.7823 -0.0948 -0.9602 38126TIP3 H270953 1.744 2.016 10.514 -2.3362 1.2925 -1.4003 38127TIP3 OH270954 10.555 0.058 3.162 0.0027 -0.2880 0.5528 38127TIP3 H170955 10.642 0.021 3.150 -0.6274 -1.6092 -0.1442 38127TIP3 H270956 10.515 0.054 3.075 -0.4491 1.1674 0.6531 38128TIP3 OH270957 7.510 0.064 11.838 -0.0075 0.6796 0.0982 38128TIP3 H170958 7.554 0.009 11.773 0.9733 0.0795 1.2351 38128TIP3 H270959 7.417 0.044 11.827 0.2063 -0.0096 -0.5716 38129TIP3 OH270960 11.694 6.834 1.741 -0.2057 0.1651 0.1243 38129TIP3 H170961 11.717 6.912 1.791 0.0629 -0.0344 0.3087 38129TIP3 H270962 11.618 6.798 1.788 -1.1596 1.0242 -0.6914 38130TIP3 OH270963 0.145 9.489 10.721 0.6338 -0.0784 0.7861 38130TIP3 H170964 0.198 9.445 10.655 -0.3745 -1.1581 0.6835 38130TIP3 H270965 0.125 9.575 10.682 -0.7448 -1.0415 -0.7689 38131TIP3 OH270966 5.245 5.192 1.291 0.3990 0.4351 0.0154 38131TIP3 H170967 5.192 5.115 1.271 0.8126 0.0324 0.4535 38131TIP3 H270968 5.208 5.226 1.372 0.6391 0.3155 0.1734 38132TIP3 OH270969 9.411 5.755 2.535 0.4591 -0.2108 0.2827 38132TIP3 H170970 9.372 5.780 2.452 1.5789 -1.6988 -0.7590 38132TIP3 H270971 9.494 5.803 2.538 0.0658 0.4624 0.9613 38133TIP3 OH270972 3.422 5.969 10.957 0.3557 -0.1768 0.0645 38133TIP3 H170973 3.452 5.880 10.939 -1.4038 -0.6806 -0.6302 38133TIP3 H270974 3.437 6.017 10.876 -1.7184 -0.7634 -0.7346 38134TIP3 OH270975 3.821 2.184 8.746 0.0312 -0.4736 -0.2409 38134TIP3 H170976 3.747 2.172 8.805 1.3989 0.4148 1.7758 38134TIP3 H270977 3.806 2.270 8.706 0.2900 0.0190 0.6930 38135TIP3 OH270978 2.206 5.879 11.729 0.3421 0.2809 0.1278 38135TIP3 H170979 2.162 5.922 11.802 0.6881 1.6991 -0.4571 38135TIP3 H270980 2.136 5.854 11.669 0.0062 -1.4305 1.1914 38136TIP3 OH270981 2.886 11.136 8.034 -0.0843 -0.5357 0.1701 38136TIP3 H170982 2.861 11.205 8.095 2.3039 1.0127 -0.4766 38136TIP3 H270983 2.936 11.180 7.966 0.8947 -2.8000 -0.6977 38137TIP3 OH270984 10.394 8.095 8.296 0.3087 -0.0124 0.0437 38137TIP3 H170985 10.459 8.153 8.336 -0.1115 0.7394 -0.3571 38137TIP3 H270986 10.441 8.051 8.225 0.8119 -0.6875 0.7736 38138TIP3 OH270987 9.550 11.344 1.534 0.2893 0.0509 0.1684 38138TIP3 H170988 9.519 11.325 1.445 -1.9487 -1.0631 1.1038 38138TIP3 H270989 9.485 11.405 1.569 0.3877 -0.5607 1.4613 38139TIP3 OH270990 9.672 10.296 2.788 0.3235 -0.3586 -0.5220 38139TIP3 H170991 9.754 10.313 2.741 1.0885 -0.9116 0.5803 38139TIP3 H270992 9.604 10.303 2.721 1.4241 -1.6836 -1.8403 38140TIP3 OH270993 2.828 6.789 3.877 -0.3263 0.0874 -0.1311 38140TIP3 H170994 2.881 6.814 3.953 -0.6671 -0.9195 0.4577 38140TIP3 H270995 2.761 6.858 3.872 -1.1393 -0.5508 1.3520 38141TIP3 OH270996 6.065 2.866 2.912 0.1124 0.3499 0.3297 38141TIP3 H170997 5.972 2.845 2.916 0.0981 0.3674 0.0971 38141TIP3 H270998 6.068 2.959 2.889 0.1922 0.1466 -0.5238 38142TIP3 OH270999 3.154 1.206 9.483 0.4463 -0.4539 -0.2076 38142TIP3 H171000 3.150 1.141 9.414 0.3414 0.2041 -0.8341 38142TIP3 H271001 3.228 1.262 9.458 0.6785 -0.4636 0.4413 38143TIP3 OH271002 3.432 9.404 4.739 -0.4029 -0.1841 0.4071 38143TIP3 H171003 3.380 9.332 4.775 -0.8398 0.0728 0.2999 38143TIP3 H271004 3.396 9.417 4.651 0.0954 -0.2526 0.1918 38144TIP3 OH271005 6.477 2.495 3.727 1.0149 0.8296 -0.8242 38144TIP3 H171006 6.535 2.425 3.696 0.8894 -0.5980 1.8486 38144TIP3 H271007 6.391 2.454 3.730 0.9254 1.0608 0.6973 38145TIP3 OH271008 1.745 8.990 11.691 -0.5519 -0.4772 0.4137 38145TIP3 H171009 1.762 9.044 11.615 -1.9512 0.3608 0.6565 38145TIP3 H271010 1.799 9.028 11.761 0.7207 -1.2402 -0.1276 38146TIP3 OH271011 7.226 3.748 3.482 -0.8591 -0.3241 0.0296 38146TIP3 H171012 7.298 3.699 3.443 -0.3926 -0.0884 0.5777 38146TIP3 H271013 7.242 3.743 3.576 -1.7567 -0.5694 0.1828 38147TIP3 OH271014 2.710 11.386 1.264 0.4502 0.4573 0.6031 38147TIP3 H171015 2.619 11.380 1.294 -0.2235 -0.8391 -1.5363 38147TIP3 H271016 2.734 11.297 1.239 1.3827 1.1918 -1.3765 38148TIP3 OH271017 0.914 10.033 10.120 0.3785 -0.3059 0.6685 38148TIP3 H171018 0.971 9.996 10.187 -0.9499 1.3240 2.8586 38148TIP3 H271019 0.825 10.008 10.149 -0.1962 -0.1868 -0.9197 38149TIP3 OH271020 2.512 3.756 12.365 0.6812 -0.1124 0.1581 38149TIP3 H171021 2.507 3.704 12.446 0.9332 -0.4032 -0.0138 38149TIP3 H271022 2.516 3.846 12.396 -2.5252 0.0370 0.4293 38150TIP3 OH271023 11.506 11.453 8.634 -0.7789 0.3888 -0.0998 38150TIP3 H171024 11.434 11.394 8.608 -0.8818 -0.3427 1.7352 38150TIP3 H271025 11.499 11.526 8.572 -2.1896 -0.3575 -0.8931 38151TIP3 OH271026 7.772 6.811 4.888 0.3584 0.5619 -0.3477 38151TIP3 H171027 7.746 6.834 4.978 1.4784 -1.8694 0.6869 38151TIP3 H271028 7.867 6.806 4.891 0.4065 0.3913 -1.6701 38152TIP3 OH271029 2.161 11.195 7.866 0.3599 0.0390 0.7015 38152TIP3 H171030 2.097 11.133 7.830 -0.0386 0.4855 0.6308 38152TIP3 H271031 2.108 11.258 7.915 0.7671 0.3056 0.8026 38153TIP3 OH271032 4.892 1.796 3.687 0.2667 -0.1093 0.0823 38153TIP3 H171033 4.922 1.886 3.704 -0.7071 0.2632 -0.1191 38153TIP3 H271034 4.815 1.807 3.632 0.3978 -1.0998 -0.3115 38154TIP3 OH271035 9.257 7.330 11.177 -0.7310 0.3760 0.2402 38154TIP3 H171036 9.333 7.385 11.196 -0.2034 0.0010 -0.7393 38154TIP3 H271037 9.275 7.248 11.223 -0.6964 0.4053 0.2795 38155TIP3 OH271038 0.937 10.965 2.930 0.3619 0.4981 -0.1346 38155TIP3 H171039 0.944 10.907 3.006 -0.7820 0.6564 0.1058 38155TIP3 H271040 1.023 10.960 2.888 0.3847 -1.1377 0.0432 38156TIP3 OH271041 5.221 9.050 3.581 0.2870 -0.1891 -0.3047 38156TIP3 H171042 5.134 9.035 3.543 0.1890 1.2174 -0.6910 38156TIP3 H271043 5.227 8.988 3.653 -1.6579 0.7071 0.7058 38157TIP3 OH271044 6.885 9.044 10.309 -0.0541 0.0418 0.3155 38157TIP3 H171045 6.900 9.032 10.403 2.1082 1.5606 0.2395 38157TIP3 H271046 6.973 9.052 10.272 -0.8458 3.7616 -1.1849 38158TIP3 OH271047 11.421 5.026 11.172 -0.0919 -0.4440 0.1035 38158TIP3 H171048 11.447 5.114 11.145 -2.7904 -0.1416 -1.9295 38158TIP3 H271049 11.383 5.038 11.259 -1.3776 0.6310 -0.5742 38159TIP3 OH271050 10.117 9.452 8.982 0.1545 0.3295 -0.3881 38159TIP3 H171051 10.047 9.509 8.951 -0.6758 0.3171 1.3968 38159TIP3 H271052 10.187 9.512 9.008 -0.6530 0.5726 1.3258 38160TIP3 OH271053 2.435 5.375 11.461 -0.0943 0.3985 0.3103 38160TIP3 H171054 2.371 5.393 11.530 -0.4725 0.1954 0.0178 38160TIP3 H271055 2.520 5.383 11.504 -0.3146 0.7345 0.6891 38161TIP3 OH271056 5.882 7.795 12.589 -0.0139 0.0223 -0.4403 38161TIP3 H171057 5.830 7.875 12.580 0.0125 -0.1083 -2.2340 38161TIP3 H271058 5.916 7.779 12.500 -1.0761 -2.6970 -0.4509 38162TIP3 OH271059 4.450 0.025 3.919 0.1833 0.0654 0.0781 38162TIP3 H171060 4.361 0.033 3.882 0.4868 1.3682 -0.4427 38162TIP3 H271061 4.436 0.030 4.013 -0.2158 1.7152 -0.0295 38163TIP3 OH271062 1.466 3.758 9.181 -0.0459 0.1667 0.1700 38163TIP3 H171063 1.482 3.851 9.199 0.9355 -0.0255 0.3206 38163TIP3 H271064 1.395 3.759 9.117 -1.6613 0.9456 1.8474 38164TIP3 OH271065 6.083 2.346 9.551 -0.3899 0.2097 0.3973 38164TIP3 H171066 6.063 2.439 9.562 -1.2811 0.2266 -1.1458 38164TIP3 H271067 6.005 2.309 9.509 0.7802 -0.8041 -0.9800 38165TIP3 OH271068 8.758 7.325 11.334 -0.1064 0.6415 0.3558 38165TIP3 H171069 8.667 7.356 11.330 -0.9158 -1.5350 0.1001 38165TIP3 H271070 8.779 7.324 11.427 -0.6470 0.4098 0.4811 38166TIP3 OH271071 4.115 6.431 2.796 1.0518 0.1969 -0.6469 38166TIP3 H171072 4.069 6.435 2.712 0.7731 0.8677 -0.4666 38166TIP3 H271073 4.207 6.420 2.772 0.8504 -0.8017 -1.0144 38167TIP3 OH271074 9.727 3.005 9.742 0.0382 -0.6813 -0.4921 38167TIP3 H171075 9.784 2.971 9.811 -1.6578 -2.0154 0.3106 38167TIP3 H271076 9.745 2.949 9.667 1.4693 0.4141 -1.0223 38168TIP3 OH271077 6.591 7.025 0.944 -0.0533 -0.6233 -0.0041 38168TIP3 H171078 6.627 7.109 0.971 -2.0089 0.0335 0.7251 38168TIP3 H271079 6.538 6.996 1.019 1.8802 -3.3656 0.4590 38169TIP3 OH271080 8.655 3.175 10.470 -0.0096 -0.6984 0.0177 38169TIP3 H171081 8.605 3.193 10.549 -0.4451 -1.5335 -0.0562 38169TIP3 H271082 8.618 3.233 10.404 -0.2950 -0.6859 0.1889 38170TIP3 OH271083 2.822 9.530 13.033 0.5404 -0.6844 0.2188 38170TIP3 H171084 2.844 9.592 13.103 0.0855 0.9585 -1.0476 38170TIP3 H271085 2.883 9.457 13.046 1.9300 0.5747 1.0164 38171TIP3 OH271086 1.332 0.765 12.451 -0.4370 -0.6811 0.1943 38171TIP3 H171087 1.310 0.834 12.514 -0.1975 -0.6615 0.2550 38171TIP3 H271088 1.360 0.691 12.504 1.1522 -0.1951 0.0882 38172TIP3 OH271089 6.794 1.634 0.963 -0.0233 -0.3464 0.1364 38172TIP3 H171090 6.865 1.668 0.909 -0.2622 0.0059 0.0393 38172TIP3 H271091 6.802 1.539 0.957 -0.6040 -0.3313 -1.2533 38173TIP3 OH271092 6.935 6.415 4.194 -0.0405 0.1875 -0.4698 38173TIP3 H171093 6.862 6.353 4.194 -0.7927 1.0318 -1.8560 38173TIP3 H271094 7.008 6.367 4.156 0.8085 -1.3151 2.6903 38174TIP3 OH271095 1.745 4.270 12.954 0.1344 -0.2177 0.1036 38174TIP3 H171096 1.800 4.194 12.935 0.2396 0.0889 -0.8728 38174TIP3 H271097 1.747 4.278 13.049 2.5889 0.3631 0.0833 38175TIP3 OH271098 5.985 8.405 12.052 0.0113 0.2086 -0.3334 38175TIP3 H171099 5.978 8.347 11.977 -2.3121 0.6275 -0.4993 38175TIP3 H271100 5.995 8.493 12.014 -1.0274 0.4051 -0.1684 38176TIP3 OH271101 9.734 7.950 0.415 -0.1164 -0.7170 0.2685 38176TIP3 H171102 9.651 7.998 0.425 -0.3398 -1.1707 0.5994 38176TIP3 H271103 9.737 7.929 0.321 -0.4122 -0.7583 0.2653 38177TIP3 OH271104 2.257 2.626 2.163 0.1161 0.1714 0.4853 38177TIP3 H171105 2.282 2.703 2.215 0.9045 -0.5152 1.1487 38177TIP3 H271106 2.199 2.661 2.095 0.4137 1.3452 0.8110 38178TIP3 OH271107 4.114 4.746 11.747 -0.1859 -0.1094 -0.2311 38178TIP3 H171108 4.044 4.806 11.773 0.2104 -0.3584 1.5550 38178TIP3 H271109 4.069 4.677 11.699 -0.9673 0.4828 -0.3644 38179TIP3 OH271110 10.905 2.715 12.324 0.8734 -0.2890 0.3263 38179TIP3 H171111 10.847 2.651 12.282 1.4508 0.5679 -1.8765 38179TIP3 H271112 10.975 2.662 12.362 -0.0594 -1.1415 0.9277 38180TIP3 OH271113 4.362 1.227 3.909 -0.1054 -0.3740 0.3706 38180TIP3 H171114 4.333 1.136 3.906 -0.0609 -0.3643 -0.4867 38180TIP3 H271115 4.451 1.226 3.875 -0.0356 -0.0361 0.5374 38181TIP3 OH271116 5.921 11.629 3.900 -0.0388 -0.2702 0.3154 38181TIP3 H171117 5.879 11.543 3.896 -0.3044 -0.1279 -0.0158 38181TIP3 H271118 6.002 11.614 3.950 1.5541 -1.3618 -2.3991 38182TIP3 OH271119 7.769 7.534 9.274 -0.1257 -0.3003 0.1345 38182TIP3 H171120 7.822 7.582 9.338 -2.4479 2.7955 -0.0507 38182TIP3 H271121 7.750 7.450 9.317 0.7452 0.5262 2.2708 38183TIP3 OH271122 10.280 3.717 8.166 0.5552 -0.3245 0.3162 38183TIP3 H171123 10.349 3.653 8.180 0.6752 -0.2926 -0.1116 38183TIP3 H271124 10.203 3.666 8.142 -0.0706 -0.4988 2.4979 38184TIP3 OH271125 5.655 5.367 0.233 -0.2136 0.1950 -0.4006 38184TIP3 H171126 5.689 5.349 0.146 -1.0861 0.8299 -0.8946 38184TIP3 H271127 5.679 5.458 0.250 -0.0564 0.0769 0.0173 38185TIP3 OH271128 1.689 5.642 4.775 0.0986 0.1691 -0.3546 38185TIP3 H171129 1.776 5.683 4.772 0.9110 -1.4925 -0.5851 38185TIP3 H271130 1.684 5.606 4.864 1.0305 -2.5121 -1.3054 38186TIP3 OH271131 10.429 9.728 12.818 -0.2394 -0.5112 0.4383 38186TIP3 H171132 10.465 9.703 12.903 -0.3286 1.8353 1.2350 38186TIP3 H271133 10.504 9.768 12.772 -0.9996 1.5280 0.8770 38187TIP3 OH271134 7.558 11.728 2.687 -0.6610 0.2427 0.3296 38187TIP3 H171135 7.638 11.694 2.727 0.9657 2.7604 -0.5310 38187TIP3 H271136 7.537 11.664 2.618 1.3242 0.0979 -0.1943 38188TIP3 OH271137 10.215 3.344 9.852 0.1538 0.5408 -0.3029 38188TIP3 H171138 10.131 3.301 9.874 0.7225 -0.6473 -0.3641 38188TIP3 H271139 10.256 3.359 9.937 0.7774 -0.7945 -0.3383 38189TIP3 OH271140 11.313 3.197 8.908 -0.3319 -0.0862 -0.0985 38189TIP3 H171141 11.303 3.117 8.857 -0.0441 -1.3137 1.6593 38189TIP3 H271142 11.388 3.180 8.965 0.0229 1.6358 -0.0004 38190TIP3 OH271143 8.170 2.484 2.538 0.5271 0.4980 -0.1552 38190TIP3 H171144 8.227 2.498 2.462 -2.0556 -0.1395 -2.3624 38190TIP3 H271145 8.098 2.431 2.504 0.7389 -2.5350 3.5081 38191TIP3 OH271146 3.670 2.088 3.610 -0.0696 -0.4258 -0.4690 38191TIP3 H171147 3.650 2.047 3.526 -0.0922 0.0899 -0.7135 38191TIP3 H271148 3.663 2.182 3.594 0.2268 -0.3146 0.0305 38192TIP3 OH271149 3.536 11.120 0.285 -0.2385 -0.0790 0.1390 38192TIP3 H171150 3.545 11.124 0.190 -1.3922 -0.1446 0.0165 38192TIP3 H271151 3.451 11.079 0.300 -0.9484 1.6517 1.1748 38193TIP3 OH271152 8.717 1.246 9.568 -0.0917 0.7222 0.1520 38193TIP3 H171153 8.623 1.265 9.566 -0.0149 1.2222 1.0446 38193TIP3 H271154 8.749 1.288 9.648 1.1346 1.6604 -0.7916 38194TIP3 OH271155 2.433 0.898 8.247 0.3247 0.3233 0.0929 38194TIP3 H171156 2.374 0.958 8.202 0.8569 0.7720 -0.0143 38194TIP3 H271157 2.377 0.852 8.310 0.1099 1.7472 0.9792 38195TIP3 OH271158 4.215 4.548 2.073 -0.3820 -0.2903 0.4659 38195TIP3 H171159 4.151 4.599 2.023 0.2087 -0.2693 -0.2993 38195TIP3 H271160 4.163 4.490 2.128 -1.0537 -0.1579 -0.0263 38196TIP3 OH271161 2.713 0.882 9.437 0.9394 -0.4019 -0.0328 38196TIP3 H171162 2.653 0.931 9.493 -0.8252 -2.9816 0.5102 38196TIP3 H271163 2.780 0.849 9.496 1.8130 0.8146 -0.3078 38197TIP3 OH271164 0.450 6.276 8.778 0.1186 -0.0710 -0.6174 38197TIP3 H171165 0.544 6.285 8.791 -0.2086 -0.5337 2.7109 38197TIP3 H271166 0.437 6.183 8.761 0.0525 -0.6162 2.0559 38198TIP3 OH271167 9.302 1.743 0.570 -0.1017 0.2778 0.3398 38198TIP3 H171168 9.395 1.751 0.590 -0.2769 0.3068 1.1955 38198TIP3 H271169 9.289 1.649 0.553 0.3300 0.4682 -1.1530 38199TIP3 OH271170 9.295 1.166 2.224 0.0908 -0.0295 -0.0403 38199TIP3 H171171 9.248 1.127 2.298 1.3345 -1.9077 -0.1801 38199TIP3 H271172 9.331 1.247 2.260 -0.4229 -0.2587 1.0409 38200TIP3 OH271173 3.847 9.712 3.488 0.0805 -0.2485 -0.1396 38200TIP3 H171174 3.877 9.624 3.465 -0.2210 0.1748 -2.3547 38200TIP3 H271175 3.894 9.770 3.428 -1.1261 0.9166 -0.0056 38201TIP3 OH271176 5.513 11.755 2.885 0.3114 -0.8204 -0.0445 38201TIP3 H171177 5.472 11.830 2.842 -0.5035 -1.3830 -0.2653 38201TIP3 H271178 5.599 11.788 2.913 -0.4549 0.5209 0.8480 38202TIP3 OH271179 5.703 9.825 3.020 -0.6077 0.0209 -0.2643 38202TIP3 H171180 5.732 9.907 2.980 0.8055 -1.0587 -1.5535 38202TIP3 H271181 5.642 9.788 2.956 0.5340 -1.0095 -0.7863 38203TIP3 OH271182 3.967 10.197 0.099 0.0771 0.3418 0.3302 38203TIP3 H171183 4.003 10.165 0.182 0.3830 0.4630 0.2451 38203TIP3 H271184 3.975 10.292 0.104 0.5176 0.3316 -0.0228 38204TIP3 OH271185 5.656 10.534 11.317 0.0465 -0.0179 -0.4019 38204TIP3 H171186 5.578 10.480 11.304 0.0104 0.1078 -0.7265 38204TIP3 H271187 5.727 10.471 11.331 0.2950 -0.2231 -2.3370 38205TIP3 OH271188 6.647 2.865 11.122 -0.3344 -0.1633 0.2188 38205TIP3 H171189 6.676 2.829 11.038 -1.1275 -1.5639 0.4987 38205TIP3 H271190 6.726 2.868 11.175 -0.1763 -1.2362 0.0685 38206TIP3 OH271191 6.455 5.203 12.667 -0.1926 -0.4039 0.1082 38206TIP3 H171192 6.388 5.200 12.599 -0.5012 0.6752 0.3380 38206TIP3 H271193 6.535 5.227 12.620 -0.4004 0.3179 0.1082 38207TIP3 OH271194 11.427 0.504 10.930 -0.4675 -0.2982 -0.2785 38207TIP3 H171195 11.504 0.489 10.984 -0.6413 -1.1144 -0.2415 38207TIP3 H271196 11.367 0.554 10.986 -0.5866 -1.0098 0.2439 38208TIP3 OH271197 10.033 5.158 12.278 -0.3329 -0.0437 -0.5624 38208TIP3 H171198 10.022 5.064 12.285 1.3972 -0.1997 0.4906 38208TIP3 H271199 10.032 5.176 12.183 0.6641 -1.2937 -0.8275 38209TIP3 OH271200 9.346 0.413 4.993 -0.0494 -0.1269 0.4689 38209TIP3 H171201 9.265 0.434 4.947 0.2304 0.6276 0.3075 38209TIP3 H271202 9.330 0.327 5.032 -1.2201 0.3502 1.1102 38210TIP3 OH271203 9.774 3.353 10.798 0.2568 0.2926 0.9018 38210TIP3 H171204 9.787 3.271 10.751 3.2778 0.6924 0.8675 38210TIP3 H271205 9.760 3.418 10.729 -2.1991 -0.0811 0.9306 38211TIP3 OH271206 9.360 7.914 3.130 0.1674 -0.1421 0.5210 38211TIP3 H171207 9.270 7.946 3.136 0.0102 -0.4292 -0.1922 38211TIP3 H271208 9.394 7.952 3.050 0.7217 0.0467 0.8408 38212TIP3 OH271209 6.395 10.181 12.754 0.5353 -0.3962 -0.0623 38212TIP3 H171210 6.337 10.155 12.682 1.1820 -2.3186 0.0538 38212TIP3 H271211 6.482 10.181 12.715 0.7826 -0.5123 0.4862 38213TIP3 OH271212 6.277 5.953 3.207 0.0123 0.5222 0.0649 38213TIP3 H171213 6.304 5.921 3.122 -1.0356 0.0264 -0.0991 38213TIP3 H271214 6.335 6.027 3.225 0.2804 0.5912 -1.0413 38214TIP3 OH271215 2.527 7.027 12.300 -0.3516 0.5090 0.3204 38214TIP3 H171216 2.597 6.986 12.249 0.1199 -0.4671 1.6985 38214TIP3 H271217 2.496 6.957 12.358 -2.5232 0.8903 -0.2706 38215TIP3 OH271218 1.092 6.376 10.559 -0.2922 0.2494 -0.2256 38215TIP3 H171219 1.150 6.360 10.485 -0.4076 -0.2958 -0.2007 38215TIP3 H271220 1.050 6.292 10.575 0.1096 0.2294 0.7908 38216TIP3 OH271221 6.789 9.114 11.346 0.3591 -0.0571 -0.2035 38216TIP3 H171222 6.857 9.051 11.324 1.9259 2.2219 -2.2984 38216TIP3 H271223 6.831 9.174 11.408 0.0479 0.9625 -0.9682 38217TIP3 OH271224 10.169 1.865 10.151 -0.3416 -0.2135 -0.4274 38217TIP3 H171225 10.102 1.822 10.098 0.4033 -1.4036 -0.4376 38217TIP3 H271226 10.174 1.812 10.230 -1.8684 1.8754 1.1974 38218TIP3 OH271227 1.167 7.975 2.121 0.5920 -0.7636 0.0882 38218TIP3 H171228 1.249 8.002 2.161 0.3215 -0.9957 0.8021 38218TIP3 H271229 1.110 8.052 2.130 0.1633 -1.1993 1.1770 38219TIP3 OH271230 3.925 6.045 10.096 0.0321 -0.2560 -0.4050 38219TIP3 H171231 3.865 5.994 10.150 -1.2957 0.8101 -0.8313 38219TIP3 H271232 4.008 6.041 10.142 -0.0096 -2.7743 -0.4098 38220TIP3 OH271233 10.027 6.291 11.447 0.1442 -0.2649 -0.7421 38220TIP3 H171234 10.030 6.297 11.542 -1.8937 1.9900 -0.7355 38220TIP3 H271235 9.972 6.215 11.429 -0.7190 0.1939 -0.0851 38221TIP3 OH271236 8.447 6.729 1.561 -0.6374 -0.4084 -0.4180 38221TIP3 H171237 8.498 6.662 1.516 1.2849 0.1692 0.7788 38221TIP3 H271238 8.505 6.761 1.630 -2.4803 0.6298 0.7274 38222TIP3 OH271239 0.519 4.673 1.679 -0.4144 -0.2593 -0.4661 38222TIP3 H171240 0.488 4.753 1.723 2.7260 1.3263 -0.8439 38222TIP3 H271241 0.563 4.624 1.749 -1.5534 -1.2630 -0.4306 38223TIP3 OH271242 8.264 0.914 12.806 -0.0259 0.4825 0.5015 38223TIP3 H171243 8.193 0.975 12.828 -0.8293 0.0923 -0.9216 38223TIP3 H271244 8.234 0.868 12.728 1.5193 -0.1752 0.2493 38224TIP3 OH271245 1.986 10.520 12.775 0.5308 0.0274 -0.0611 38224TIP3 H171246 1.910 10.490 12.825 0.9335 0.1835 0.6645 38224TIP3 H271247 1.957 10.601 12.733 0.0100 -0.4007 -0.5558 38225TIP3 OH271248 0.935 10.971 8.125 -0.3906 0.5018 0.3479 38225TIP3 H171249 0.879 11.010 8.057 -0.7712 -1.5911 -0.6211 38225TIP3 H271250 0.877 10.915 8.175 0.3994 0.0731 0.8065 38226TIP3 OH271251 0.053 5.775 2.793 0.0566 0.3952 -0.5819 38226TIP3 H171252 -0.028 5.729 2.773 -1.1409 1.4674 1.4976 38226TIP3 H271253 0.122 5.711 2.774 -1.3125 -0.8934 -1.4123 38227TIP3 OH271254 4.858 8.324 3.343 -0.0705 -0.4028 -0.1112 38227TIP3 H171255 4.882 8.328 3.435 -1.8619 -0.9774 0.4344 38227TIP3 H271256 4.938 8.301 3.297 0.8706 0.0061 1.2886 38228TIP3 OH271257 5.841 3.353 12.970 0.1009 -0.3349 -0.3039 38228TIP3 H171258 5.803 3.297 13.037 1.4500 -0.8959 0.0383 38228TIP3 H271259 5.770 3.370 12.909 -1.2749 0.4688 1.4232 38229TIP3 OH271260 -0.018 10.617 2.197 -0.7007 0.2937 -0.3879 38229TIP3 H171261 -0.046 10.589 2.110 -1.9403 -2.7516 0.8422 38229TIP3 H271262 0.065 10.573 2.210 0.3455 2.1212 -0.6136 38230TIP3 OH271263 11.409 8.156 1.942 -0.2080 -0.5163 0.0131 38230TIP3 H171264 11.454 8.219 1.998 0.9639 -1.6256 0.3625 38230TIP3 H271265 11.321 8.149 1.980 -0.3718 0.9276 -0.0721 38231TIP3 OH271266 2.905 6.652 2.609 0.0168 0.2682 -0.2183 38231TIP3 H171267 2.993 6.689 2.616 0.8616 -1.2883 -1.8856 38231TIP3 H271268 2.904 6.581 2.673 -0.5711 1.1575 0.8115 38232TIP3 OH271269 1.948 6.053 11.779 0.6502 -0.6440 0.0817 38232TIP3 H171270 1.948 5.972 11.729 2.3069 -1.2712 1.0519 38232TIP3 H271271 1.966 6.121 11.714 1.0256 -1.2572 -0.4658 38233TIP3 OH271272 0.326 0.636 8.578 -0.3396 -0.2754 0.0432 38233TIP3 H171273 0.326 0.723 8.538 -0.8600 0.3440 1.3428 38233TIP3 H271274 0.398 0.590 8.534 1.0071 1.3474 0.4396 38234TIP3 OH271275 7.126 9.147 9.025 0.5791 -0.5446 -0.2699 38234TIP3 H171276 7.065 9.141 9.098 -0.7721 -0.6545 -1.3580 38234TIP3 H271277 7.076 9.190 8.956 1.3235 -1.7210 -1.6011 38235TIP3 OH271278 4.478 6.377 5.523 -0.1167 -0.0788 -0.2314 38235TIP3 H171279 4.482 6.288 5.557 1.5751 -0.2395 -0.7850 38235TIP3 H271280 4.394 6.380 5.476 0.1722 -1.6537 -0.9326 38236TIP3 OH271281 9.090 9.297 2.265 0.2037 -0.0708 0.8452 38236TIP3 H171282 9.114 9.248 2.186 -0.8182 -1.8109 1.5426 38236TIP3 H271283 8.998 9.274 2.280 -1.0534 3.7788 0.0864 38237TIP3 OH271284 0.584 8.032 9.588 -0.1862 0.2419 0.4112 38237TIP3 H171285 0.635 7.970 9.641 -0.3504 -0.5027 -0.2914 38237TIP3 H271286 0.636 8.112 9.589 -0.2455 0.2748 1.7882 38238TIP3 OH271287 11.683 3.669 11.417 -0.2446 0.5003 -0.0216 38238TIP3 H171288 11.774 3.641 11.402 -0.5636 -0.2535 -0.6701 38238TIP3 H271289 11.632 3.612 11.360 -1.1478 0.7831 0.4955 38239TIP3 OH271290 5.625 1.429 11.916 -0.2295 -0.1864 0.1529 38239TIP3 H171291 5.589 1.348 11.951 1.6300 -1.7663 -1.4181 38239TIP3 H271292 5.633 1.414 11.822 2.4609 0.8288 0.1197 38240TIP3 OH271293 7.341 2.295 12.711 -0.2356 -0.3129 0.1949 38240TIP3 H171294 7.385 2.237 12.648 -0.4703 0.6264 -0.8670 38240TIP3 H271295 7.284 2.350 12.657 -0.9151 0.1095 1.3040 38241TIP3 OH271296 0.654 3.935 11.086 -0.1989 0.3348 -0.1284 38241TIP3 H171297 0.633 3.981 11.168 -0.2488 0.7910 -0.3948 38241TIP3 H271298 0.706 3.997 11.036 -0.7053 0.2914 -0.7148 38242TIP3 OH271299 5.404 1.432 3.129 -0.3682 -0.2765 0.0397 38242TIP3 H171300 5.337 1.473 3.184 -0.4855 -2.7802 1.9563 38242TIP3 H271301 5.485 1.441 3.180 -0.0860 -0.9201 -0.2834 38243TIP3 OH271302 5.286 8.459 3.030 0.1723 -0.0694 0.5532 38243TIP3 H171303 5.363 8.487 3.080 1.0330 0.1800 -0.8815 38243TIP3 H271304 5.308 8.372 2.998 1.0003 0.9930 -2.0328 38244TIP3 OH271305 7.030 6.803 12.313 0.0968 -0.7189 -0.0692 38244TIP3 H171306 6.936 6.787 12.327 -0.4086 -0.0106 -2.2621 38244TIP3 H271307 7.048 6.882 12.364 -0.9462 0.1103 -0.9142 38245TIP3 OH271308 2.340 4.425 10.121 0.2919 0.5560 -0.3168 38245TIP3 H171309 2.326 4.344 10.072 -0.1073 0.2684 0.2586 38245TIP3 H271310 2.313 4.404 10.210 2.4721 0.6014 0.4172 38246TIP3 OH271311 6.516 3.621 1.336 -0.2979 0.9658 0.0037 38246TIP3 H171312 6.500 3.534 1.300 -0.6132 0.7545 0.6336 38246TIP3 H271313 6.476 3.681 1.273 -1.7014 0.5517 0.4395 38247TIP3 OH271314 8.849 1.050 9.931 0.2262 0.1575 0.3369 38247TIP3 H171315 8.805 0.974 9.893 -1.3916 0.6285 1.1856 38247TIP3 H271316 8.916 1.013 9.988 0.6120 -0.5829 -0.5566 38248TIP3 OH271317 4.001 4.961 9.397 -0.0974 -0.0181 0.4628 38248TIP3 H171318 3.975 4.920 9.315 1.3788 0.2748 -0.1868 38248TIP3 H271319 3.967 5.051 9.391 -0.7748 -0.2626 0.5838 38249TIP3 OH271320 2.641 5.661 9.550 -0.2756 -0.6975 -0.1208 38249TIP3 H171321 2.686 5.662 9.635 0.1329 -3.2273 -0.2071 38249TIP3 H271322 2.572 5.595 9.561 -1.8236 0.7164 -1.0311 38250TIP3 OH271323 4.219 1.725 11.997 0.4011 0.1211 0.1702 38250TIP3 H171324 4.209 1.657 11.930 0.5380 0.4907 -0.2265 38250TIP3 H271325 4.156 1.701 12.064 -0.4626 0.3098 -0.5549 38251TIP3 OH271326 3.228 7.207 2.859 -0.7382 -0.0636 -0.7590 38251TIP3 H171327 3.194 7.278 2.804 -0.4946 -0.2079 -1.0938 38251TIP3 H271328 3.277 7.151 2.800 -0.4631 -0.2162 -0.3922 38252TIP3 OH271329 5.877 2.550 0.375 1.2861 0.4834 0.2045 38252TIP3 H171330 5.926 2.622 0.414 0.8372 0.6288 0.5098 38252TIP3 H271331 5.806 2.533 0.436 0.4339 0.8659 -0.6462 38253TIP3 OH271332 10.015 4.887 1.227 -0.2671 -0.1020 0.8530 38253TIP3 H171333 10.092 4.881 1.171 -0.5701 1.1545 0.2621 38253TIP3 H271334 9.973 4.802 1.220 -0.2161 -0.0228 -0.7370 38254TIP3 OH271335 6.144 0.262 4.741 0.0791 0.4413 -0.5727 38254TIP3 H171336 6.077 0.316 4.699 0.4764 0.0504 -1.7511 38254TIP3 H271337 6.142 0.179 4.692 -0.2417 -0.4781 0.9305 38255TIP3 OH271338 1.943 1.571 4.003 -0.7477 -0.3394 -0.0766 38255TIP3 H171339 1.848 1.575 3.996 -0.9672 0.7778 2.3189 38255TIP3 H271340 1.960 1.513 4.077 0.3306 0.7546 0.5776 38256TIP3 OH271341 10.862 11.245 10.918 -0.5045 0.4389 0.2728 38256TIP3 H171342 10.796 11.277 10.979 2.1210 1.4708 2.7746 38256TIP3 H271343 10.866 11.151 10.933 -0.8316 0.4875 0.6719 38257TIP3 OH271344 7.231 5.996 4.659 -0.2058 -0.1845 0.9642 38257TIP3 H171345 7.154 5.959 4.702 0.4631 0.4837 2.7924 38257TIP3 H271346 7.304 5.979 4.719 0.6668 1.3248 0.4043 38258TIP3 OH271347 9.770 7.043 0.223 -0.0259 0.1889 0.9083 38258TIP3 H171348 9.789 7.113 0.285 1.3840 -1.2230 2.1818 38258TIP3 H271349 9.703 6.990 0.266 1.1756 -0.9691 1.4557 38259TIP3 OH271350 11.816 1.452 13.079 0.0738 -0.1875 0.1126 38259TIP3 H171351 11.844 1.523 13.021 0.5166 -0.4780 -0.0321 38259TIP3 H271352 11.726 1.433 13.052 -0.2839 0.7523 0.5807 38260TIP3 OH271353 10.713 10.697 2.841 0.2279 -0.3878 0.5087 38260TIP3 H171354 10.692 10.624 2.899 1.2484 0.9815 2.7160 38260TIP3 H271355 10.627 10.734 2.817 -0.3481 -2.7097 -1.3155 38261TIP3 OH271356 0.049 8.819 8.206 0.0686 -0.0025 -0.4578 38261TIP3 H171357 0.088 8.758 8.268 -0.3330 0.0896 -0.1047 38261TIP3 H271358 0.033 8.899 8.258 1.5448 0.7814 -1.1601 38262TIP3 OH271359 0.553 6.559 2.925 -0.0133 0.0944 -0.3315 38262TIP3 H171360 0.465 6.567 2.890 0.3037 0.3554 -1.1077 38262TIP3 H271361 0.568 6.640 2.973 -0.3961 -0.1955 0.2785 38263TIP3 OH271362 5.661 3.133 3.550 0.0994 -0.0936 -0.6975 38263TIP3 H171363 5.727 3.064 3.557 -1.4505 -1.4750 1.6120 38263TIP3 H271364 5.631 3.127 3.459 1.5852 -0.8920 -1.1875 38264TIP3 OH271365 9.378 8.873 12.059 0.2704 -0.0674 -0.1941 38264TIP3 H171366 9.354 8.959 12.024 0.4161 -0.4139 -1.1980 38264TIP3 H271367 9.335 8.811 12.000 -0.6185 -0.6944 1.0756 38265TIP3 OH271368 4.207 0.305 1.263 -0.7796 -0.2902 0.4851 38265TIP3 H171369 4.175 0.290 1.174 0.8911 -1.7185 0.0678 38265TIP3 H271370 4.185 0.225 1.310 -0.8128 0.0758 1.1033 38266TIP3 OH271371 3.876 1.968 9.706 0.2748 -0.2615 0.1577 38266TIP3 H171372 3.803 1.994 9.650 0.9137 -1.5963 -1.3862 38266TIP3 H271373 3.835 1.930 9.784 -0.6420 0.4233 0.0207 38267TIP3 OH271374 1.552 5.720 10.764 0.0065 -0.3720 0.3610 38267TIP3 H171375 1.581 5.674 10.685 -3.4401 -1.3488 -0.5103 38267TIP3 H271376 1.575 5.661 10.835 0.4575 -0.8897 -0.1994 38268TIP3 OH271377 10.222 7.076 9.640 -1.0300 -0.3585 -0.2616 38268TIP3 H171378 10.284 7.122 9.584 -1.6326 -1.3454 -1.8027 38268TIP3 H271379 10.136 7.098 9.605 -1.3364 -2.6861 -1.1629 38269TIP3 OH271380 1.197 9.435 8.723 -0.5119 0.0051 0.4218 38269TIP3 H171381 1.202 9.529 8.705 1.4939 -0.0022 0.6712 38269TIP3 H271382 1.196 9.428 8.818 2.4519 -0.2064 0.5515 38270TIP3 OH271383 10.313 5.353 9.918 -0.0955 -0.2282 -0.0723 38270TIP3 H171384 10.292 5.348 10.011 -0.4419 1.3239 -0.0314 38270TIP3 H271385 10.305 5.263 9.886 -2.1405 -0.4647 0.9529 38271TIP3 OH271386 5.296 4.757 0.290 0.1188 -0.7535 -0.1580 38271TIP3 H171387 5.347 4.757 0.210 -0.6080 1.0181 -0.6862 38271TIP3 H271388 5.288 4.850 0.314 -4.7993 -0.5259 -1.4703 38272TIP3 OH271389 1.380 0.427 10.929 -0.8265 0.3966 0.0181 38272TIP3 H171390 1.319 0.389 10.993 0.1075 -1.0312 0.0932 38272TIP3 H271391 1.377 0.521 10.947 -1.2710 0.1234 1.5567 38273TIP3 OH271392 0.924 0.908 9.268 -0.6534 0.4998 0.0250 38273TIP3 H171393 0.973 0.852 9.328 -0.3623 1.7854 1.0378 38273TIP3 H271394 0.834 0.877 9.274 -0.0080 -2.2181 -2.2263 38274TIP3 OH271395 6.492 10.426 11.591 0.0870 0.2103 -0.4151 38274TIP3 H171396 6.469 10.335 11.573 -1.0077 0.4082 -0.1055 38274TIP3 H271397 6.563 10.421 11.656 -2.4551 -0.4665 2.5511 38275TIP3 OH271398 2.228 1.414 13.013 0.0679 -0.0114 0.0087 38275TIP3 H171399 2.281 1.339 12.986 0.6526 -0.4854 2.2763 38275TIP3 H271400 2.287 1.489 13.005 0.1047 -0.0759 -0.3630 38276TIP3 OH271401 4.259 0.482 12.716 0.5451 -0.3240 0.0498 38276TIP3 H171402 4.269 0.389 12.696 0.1190 0.0019 -1.8410 38276TIP3 H271403 4.195 0.514 12.653 -0.2862 1.0146 1.4804 38277TIP3 OH271404 8.882 4.479 9.306 -0.3185 -0.2436 -0.3182 38277TIP3 H171405 8.953 4.471 9.370 0.9664 -0.0037 -1.6576 38277TIP3 H271406 8.866 4.573 9.300 -1.4681 -0.3541 0.7038 38278TIP3 OH271407 5.007 6.606 2.611 -0.0548 -0.2397 -0.5781 38278TIP3 H171408 4.963 6.578 2.691 0.7038 -0.9267 -0.3949 38278TIP3 H271409 4.935 6.615 2.547 -0.7881 1.2752 0.4026 38279TIP3 OH271410 2.089 6.401 4.015 -0.3237 -0.3632 0.2045 38279TIP3 H171411 2.157 6.424 4.079 0.4778 1.3102 -1.1515 38279TIP3 H271412 2.007 6.418 4.061 0.2198 0.1643 1.0210 38280TIP3 OH271413 5.592 0.753 8.972 -0.1503 0.2197 -0.1046 38280TIP3 H171414 5.580 0.689 9.042 0.7993 -1.2553 -1.2423 38280TIP3 H271415 5.513 0.808 8.976 -0.9567 -0.9705 0.9491 38281TIP3 OH271416 9.176 1.910 0.039 -0.2007 -0.1552 0.1189 38281TIP3 H171417 9.256 1.956 0.064 0.8257 -2.1450 0.6865 38281TIP3 H271418 9.162 1.935 -0.052 1.2938 -0.0561 -0.1150 38282TIP3 OH271419 8.985 0.232 4.043 -0.1570 -0.4768 -0.0920 38282TIP3 H171420 9.050 0.192 3.985 0.2179 0.2857 -0.2047 38282TIP3 H271421 8.908 0.176 4.034 -0.1754 -0.2828 -1.4787 38283TIP3 OH271422 6.476 4.373 12.722 -0.3124 0.5938 0.2221 38283TIP3 H171423 6.565 4.395 12.693 -1.0946 2.2906 -1.1047 38283TIP3 H271424 6.468 4.279 12.707 1.0232 0.5463 -0.3236 38284TIP3 OH271425 11.054 8.340 11.906 0.3093 -0.3043 -0.3704 38284TIP3 H171426 11.114 8.309 11.974 -0.7223 -3.4929 -0.7308 38284TIP3 H271427 11.013 8.418 11.943 1.3403 -0.7024 1.7592 38285TIP3 OH271428 10.220 10.759 0.481 -0.8340 0.5890 -0.0379 38285TIP3 H171429 10.210 10.683 0.425 2.4804 -0.0970 0.0724 38285TIP3 H271430 10.211 10.725 0.570 0.7427 0.2348 0.0151 38286TIP3 OH271431 4.355 1.217 10.608 -0.5041 -0.4205 -0.2378 38286TIP3 H171432 4.278 1.270 10.630 -0.3059 -0.2731 0.1077 38286TIP3 H271433 4.392 1.260 10.531 0.8888 1.2651 1.2661 38287TIP3 OH271434 6.022 6.776 11.331 0.3239 -0.3546 0.3793 38287TIP3 H171435 6.015 6.704 11.269 -0.4717 0.1164 -0.1017 38287TIP3 H271436 5.931 6.798 11.353 0.5938 -0.4829 1.6849 38288TIP3 OH271437 0.559 3.922 12.273 0.1694 -0.4312 -0.2604 38288TIP3 H171438 0.478 3.931 12.223 0.5327 -2.5965 -1.3747 38288TIP3 H271439 0.578 4.010 12.305 -3.2518 -0.0305 1.0967 38289TIP3 OH271440 4.223 11.446 12.656 0.0110 -0.1211 0.7635 38289TIP3 H171441 4.309 11.432 12.695 -1.0494 -2.5366 2.4776 38289TIP3 H271442 4.218 11.383 12.584 -1.1034 -1.6944 2.1444 38290TIP3 OH271443 7.291 7.288 9.951 -0.2586 -0.0947 -0.0734 38290TIP3 H171444 7.351 7.258 9.883 1.0444 -1.5575 1.6505 38290TIP3 H271445 7.342 7.350 10.003 -0.8325 0.0631 0.3134 38291TIP3 OH271446 10.416 5.536 7.966 -0.0785 -0.6033 -0.1376 38291TIP3 H171447 10.485 5.566 7.907 1.1519 -0.9780 1.0619 38291TIP3 H271448 10.435 5.444 7.980 -1.0923 -0.8206 -0.1210 38292TIP3 OH271449 2.710 3.904 2.991 0.2321 -0.1505 -0.1104 38292TIP3 H171450 2.775 3.930 3.057 2.2111 -2.5001 -0.9964 38292TIP3 H271451 2.643 3.858 3.042 1.0266 -0.7197 0.4551 38293TIP3 OH271452 10.260 0.585 10.545 -0.5456 -0.3301 -0.1227 38293TIP3 H171453 10.265 0.670 10.500 -0.0513 -1.0857 -1.5401 38293TIP3 H271454 10.350 0.564 10.568 -0.4351 -1.2897 -1.3714 38294TIP3 OH271455 6.804 6.735 10.488 0.1510 -0.3679 0.3808 38294TIP3 H171456 6.810 6.648 10.449 -0.0318 -0.3629 0.3435 38294TIP3 H271457 6.737 6.726 10.556 -0.5590 -0.0175 -0.2582 38295TIP3 OH271458 11.114 11.817 10.477 -0.3490 0.3634 0.5364 38295TIP3 H171459 11.104 11.727 10.445 0.8321 -0.3048 1.9260 38295TIP3 H271460 11.154 11.864 10.404 1.1228 -0.8228 0.5246 38296TIP3 OH271461 0.525 5.651 4.113 0.0950 -0.2324 -0.3098 38296TIP3 H171462 0.461 5.592 4.153 -0.1097 1.0780 1.3852 38296TIP3 H271463 0.491 5.739 4.129 2.0776 0.4913 0.2366 38297TIP3 OH271464 5.754 4.431 9.138 -0.4324 0.1143 0.1753 38297TIP3 H171465 5.789 4.467 9.057 0.5000 -0.5503 0.2629 38297TIP3 H271466 5.826 4.378 9.173 -0.6740 0.7187 1.6436 38298TIP3 OH271467 2.722 7.604 11.893 -0.0449 -0.0223 -1.0810 38298TIP3 H171468 2.801 7.553 11.914 1.5292 3.0934 1.4959 38298TIP3 H271469 2.746 7.656 11.817 1.4826 2.6242 1.0209 38299TIP3 OH271470 0.924 1.425 10.080 -0.0365 0.5520 -0.5582 38299TIP3 H171471 0.834 1.445 10.104 -0.0387 0.0853 -0.1813 38299TIP3 H271472 0.919 1.341 10.035 0.1971 0.5915 -0.6603 38300TIP3 OH271473 7.455 1.039 2.473 -0.1050 0.0304 -0.1740 38300TIP3 H171474 7.366 1.070 2.455 -0.0844 0.6726 0.7447 38300TIP3 H271475 7.511 1.093 2.417 -0.1745 0.7483 0.4375 38301TIP3 OH271476 7.689 5.510 2.353 -0.2929 0.1836 0.6504 38301TIP3 H171477 7.720 5.592 2.391 -1.3457 0.0956 1.7657 38301TIP3 H271478 7.740 5.442 2.397 1.3974 0.2469 -1.0928 38302TIP3 OH271479 3.321 4.099 0.487 0.1112 -0.3312 0.0927 38302TIP3 H171480 3.328 4.054 0.404 -0.2061 -1.6104 0.7421 38302TIP3 H271481 3.347 4.034 0.552 -1.2490 0.1227 1.1345 38303TIP3 OH271482 2.265 4.380 12.137 0.3194 -0.2884 -0.1100 38303TIP3 H171483 2.201 4.312 12.114 0.3864 0.0274 -1.2930 38303TIP3 H271484 2.259 4.444 12.066 1.0959 0.3513 0.3810 38304TIP3 OH271485 2.447 2.448 2.662 0.0295 0.0098 -0.4182 38304TIP3 H171486 2.534 2.419 2.635 0.9812 0.2331 2.1507 38304TIP3 H271487 2.407 2.482 2.582 2.6457 0.7002 -1.5245 38305TIP3 OH271488 7.080 3.574 3.902 -0.3967 -0.1263 0.1243 38305TIP3 H171489 7.139 3.609 3.836 -0.9554 1.8916 0.6291 38305TIP3 H271490 7.129 3.579 3.984 -0.8816 0.6204 0.3830 38306TIP3 OH271491 2.042 1.865 9.859 -0.1342 0.4266 -0.0370 38306TIP3 H171492 2.086 1.831 9.780 -0.1925 0.2901 -0.0120 38306TIP3 H271493 1.986 1.935 9.827 0.4221 0.8876 -0.0107 38307TIP3 OH271494 0.387 0.306 8.702 0.2305 0.0786 0.0122 38307TIP3 H171495 0.317 0.273 8.758 -0.1572 2.3121 0.9581 38307TIP3 H271496 0.342 0.362 8.639 1.0473 0.6178 -0.0994 38308TIP3 OH271497 10.519 9.633 9.714 -0.2561 0.1355 -0.4507 38308TIP3 H171498 10.442 9.675 9.753 -0.8005 -0.3184 -1.0347 38308TIP3 H271499 10.485 9.581 9.642 0.8887 2.1859 -2.6216 38309TIP3 OH271500 3.758 0.056 11.655 0.0857 0.5629 0.4496 38309TIP3 H171501 3.783 0.146 11.636 -0.4263 1.0195 1.8087 38309TIP3 H271502 3.667 0.050 11.626 0.6592 -0.0669 -1.2938 38310TIP3 OH271503 10.020 7.742 8.723 0.1188 -0.1052 0.2750 38310TIP3 H171504 10.110 7.742 8.691 1.0642 -1.2220 2.6582 38310TIP3 H271505 9.996 7.835 8.728 0.3842 0.1396 -2.1806 38311TIP3 OH271506 7.743 11.400 8.908 1.0331 0.1407 0.7226 38311TIP3 H171507 7.724 11.374 8.998 -0.5622 0.3636 0.4806 38311TIP3 H271508 7.763 11.318 8.863 -1.9511 -0.5648 0.4370 38312TIP3 OH271509 4.458 9.021 10.693 -0.2052 -0.2824 0.1864 38312TIP3 H171510 4.491 9.002 10.781 -1.0647 -0.3080 0.5111 38312TIP3 H271511 4.454 9.117 10.689 2.9147 -0.0733 -1.0021 38313TIP3 OH271512 5.795 9.842 10.870 -0.2885 0.1176 0.0463 38313TIP3 H171513 5.819 9.884 10.788 3.4400 -3.1922 -0.8722 38313TIP3 H271514 5.839 9.893 10.938 -1.6409 1.6336 -0.1613 38314TIP3 OH271515 1.550 10.073 10.160 -0.4004 0.3452 0.7873 38314TIP3 H171516 1.477 10.134 10.170 0.4835 1.2374 2.1960 38314TIP3 H271517 1.545 10.018 10.238 1.2799 1.3948 1.6815 38315TIP3 OH271518 3.878 2.406 4.249 0.0517 -0.3983 0.6752 38315TIP3 H171519 3.852 2.385 4.339 -0.9240 2.7362 1.2538 38315TIP3 H271520 3.952 2.466 4.258 0.6641 -0.8986 -0.6803 38316TIP3 OH271521 4.966 6.195 13.096 0.1646 -0.7756 -0.3084 38316TIP3 H171522 4.912 6.179 13.019 -1.0170 0.2566 0.2712 38316TIP3 H271523 5.019 6.272 13.073 -1.2066 0.4175 0.3715 38317TIP3 OH271524 3.177 7.587 11.835 0.1891 -0.0408 0.1290 38317TIP3 H171525 3.118 7.648 11.790 0.1123 0.0321 0.3263 38317TIP3 H271526 3.185 7.623 11.923 -0.8958 -1.0234 0.6566 38318TIP3 OH271527 10.333 0.466 4.102 -0.1900 0.1275 0.3959 38318TIP3 H171528 10.295 0.461 4.190 0.2480 -2.0508 0.5041 38318TIP3 H271529 10.257 0.466 4.043 -0.4562 0.7043 0.7269 38319TIP3 OH271530 0.249 10.785 11.418 -0.2354 0.1062 0.1587 38319TIP3 H171531 0.298 10.728 11.358 -1.1396 -1.3694 0.7808 38319TIP3 H271532 0.231 10.864 11.366 1.4812 0.0663 -0.5547 38320TIP3 OH271533 1.997 4.336 3.793 -0.2736 -0.6782 -0.4294 38320TIP3 H171534 1.918 4.294 3.758 -1.7017 1.1347 0.4418 38320TIP3 H271535 1.970 4.372 3.877 0.9701 1.5117 -0.8767 38321TIP3 OH271536 2.894 9.967 9.480 -0.1599 -0.1101 -0.1892 38321TIP3 H171537 2.968 9.927 9.524 0.1934 -1.7665 -2.1426 38321TIP3 H271538 2.905 10.061 9.495 0.6047 -0.5102 2.0961 38322TIP3 OH271539 10.754 0.198 8.997 -0.2895 0.2533 0.2417 38322TIP3 H171540 10.771 0.111 8.960 1.0618 -0.3290 2.0911 38322TIP3 H271541 10.695 0.182 9.071 -1.3519 1.1537 -0.3663 38323TIP3 OH271542 3.630 5.377 0.674 0.9641 0.0353 0.1655 38323TIP3 H171543 3.630 5.473 0.672 1.5370 0.0679 1.0013 38323TIP3 H271544 3.629 5.355 0.767 1.6067 -0.7620 -0.0039 38324TIP3 OH271545 4.641 2.302 3.381 -0.0468 0.2342 0.6252 38324TIP3 H171546 4.703 2.231 3.395 -0.8430 0.1116 4.3600 38324TIP3 H271547 4.690 2.381 3.401 0.1952 0.6131 -1.2895 38325TIP3 OH271548 10.035 11.784 1.568 -0.6670 0.4640 -0.3155 38325TIP3 H171549 10.044 11.704 1.516 -0.7075 2.5807 -3.9279 38325TIP3 H271550 10.093 11.770 1.643 0.0709 -2.5414 -1.2930 38326TIP3 OH271551 2.018 8.195 3.334 -0.6290 0.6094 -0.3499 38326TIP3 H171552 2.031 8.279 3.377 -0.4824 0.7140 -0.5948 38326TIP3 H271553 2.101 8.178 3.289 -0.9048 0.6763 -0.8928 38327TIP3 OH271554 4.943 11.126 11.076 -0.5442 -0.2192 -0.0489 38327TIP3 H171555 4.906 11.212 11.095 -0.0193 -0.0194 0.1032 38327TIP3 H271556 4.948 11.082 11.161 1.0686 0.3773 0.2083 38328TIP3 OH271557 0.483 1.284 13.020 -0.1598 0.2225 -1.3775 38328TIP3 H171558 0.388 1.274 13.011 -0.2731 -1.3518 0.7547 38328TIP3 H271559 0.496 1.379 13.027 -1.7839 0.4036 -0.1237 38329TIP3 OH271560 7.884 9.411 9.023 0.0572 0.0548 -0.4527 38329TIP3 H171561 7.853 9.432 9.110 1.4064 1.5888 -0.2853 38329TIP3 H271562 7.958 9.351 9.037 0.1917 0.1971 -0.5496 38330TIP3 OH271563 0.814 5.119 12.158 -0.3669 -0.0421 0.5177 38330TIP3 H171564 0.817 5.035 12.114 1.2078 -1.2666 2.7627 38330TIP3 H271565 0.821 5.098 12.251 1.7499 2.6045 1.0886 38331TIP3 OH271566 5.997 7.298 0.291 -0.3546 -0.0443 -0.1231 38331TIP3 H171567 6.017 7.381 0.248 0.1361 -0.9052 -1.6310 38331TIP3 H271568 6.075 7.278 0.343 -1.1548 1.2600 1.6603 38332TIP3 OH271569 2.600 10.565 4.886 0.4872 -0.0732 -0.2434 38332TIP3 H171570 2.652 10.507 4.830 0.5914 -0.7187 0.5045 38332TIP3 H271571 2.589 10.645 4.834 3.4946 0.6861 0.1175 38333TIP3 OH271572 4.051 7.734 4.154 0.1277 -0.8290 0.4642 38333TIP3 H171573 4.127 7.786 4.180 0.5376 -0.2417 -1.7204 38333TIP3 H271574 3.976 7.783 4.188 0.6626 -1.1493 2.2005 38334TIP3 OH271575 8.278 2.042 10.798 -0.5076 0.6435 0.3594 38334TIP3 H171576 8.233 2.120 10.768 -2.8802 -0.3962 0.9368 38334TIP3 H271577 8.254 2.035 10.891 1.1166 0.1502 0.7882 38335TIP3 OH271578 1.468 4.866 8.894 -0.1708 -0.3453 -0.0978 38335TIP3 H171579 1.411 4.825 8.959 -1.0709 0.8393 -0.1080 38335TIP3 H271580 1.416 4.867 8.814 -0.1023 0.6724 -0.1328 38336TIP3 OH271581 2.999 6.932 0.013 0.5157 -0.4643 -0.1190 38336TIP3 H171582 3.042 6.964 0.092 1.9418 -0.6302 -0.7763 38336TIP3 H271583 3.012 6.837 0.015 0.3741 -0.4935 -0.4384 38337TIP3 OH271584 5.434 5.068 9.694 -0.1981 0.0206 0.2720 38337TIP3 H171585 5.529 5.061 9.701 -0.1039 -1.4774 -1.5304 38337TIP3 H271586 5.405 5.097 9.780 1.7286 -1.3888 1.4754 38338TIP3 OH271587 9.014 6.554 12.859 -0.6830 -0.2457 0.3761 38338TIP3 H171588 8.944 6.510 12.811 -0.1610 -1.1371 0.4014 38338TIP3 H271589 8.974 6.582 12.941 -1.0185 -0.7357 0.3802 38339TIP3 OH271590 9.685 7.242 11.912 -0.1844 -0.0547 0.1684 38339TIP3 H171591 9.657 7.267 12.000 -0.2284 -0.1121 0.1711 38339TIP3 H271592 9.713 7.151 11.921 -2.4054 -0.8463 -0.3469 38340TIP3 OH271593 8.250 4.055 12.680 -0.0930 0.0169 0.0912 38340TIP3 H171594 8.214 4.054 12.591 -0.8173 0.3684 0.3723 38340TIP3 H271595 8.180 4.092 12.734 -0.2567 -1.6320 1.0847 38341TIP3 OH271596 4.907 7.315 10.942 0.0744 0.4037 -0.1184 38341TIP3 H171597 4.996 7.318 10.906 0.3847 0.8458 0.6563 38341TIP3 H271598 4.918 7.339 11.034 -0.6771 -0.8482 0.3133 38342TIP3 OH271599 11.133 1.003 11.061 0.3250 0.5474 -0.3743 38342TIP3 H171600 11.207 0.967 11.109 -1.2102 -2.1069 0.1935 38342TIP3 H271601 11.084 1.053 11.127 -0.2626 -0.7290 0.2030 38343TIP3 OH271602 10.864 3.835 12.856 -0.6089 -0.2609 0.2851 38343TIP3 H171603 10.924 3.814 12.928 -3.1016 -1.6752 2.1260 38343TIP3 H271604 10.860 3.754 12.805 0.1817 0.3378 -0.7603 38344TIP3 OH271605 5.101 7.551 12.151 -0.1175 0.0195 -0.3587 38344TIP3 H171606 5.194 7.528 12.147 -0.2124 -0.5957 0.6719 38344TIP3 H271607 5.070 7.512 12.232 -1.2932 0.1904 -0.7045 38345TIP3 OH271608 0.731 9.014 10.255 0.6246 0.0522 -0.1709 38345TIP3 H171609 0.779 8.971 10.326 1.1283 -0.4348 -0.7899 38345TIP3 H271610 0.773 8.982 10.175 -0.2620 0.1836 -0.7095 38346TIP3 OH271611 9.598 9.970 8.735 0.0496 -0.2746 -0.3071 38346TIP3 H171612 9.658 9.896 8.725 -0.2956 -0.4598 -1.1469 38346TIP3 H271613 9.624 10.032 8.667 -2.3924 -1.5695 -2.6186 38347TIP3 OH271614 6.854 5.027 0.301 0.4075 -0.3272 -0.3941 38347TIP3 H171615 6.874 5.091 0.369 -2.4309 -0.1892 0.4458 38347TIP3 H271616 6.811 5.078 0.232 -1.2990 -1.1431 0.0003 38348TIP3 OH271617 9.991 8.272 10.721 0.5197 0.8125 -0.2183 38348TIP3 H171618 10.003 8.335 10.792 2.6100 1.8598 -1.3889 38348TIP3 H271619 9.925 8.312 10.664 -0.3028 0.5226 0.5150 38349TIP3 OH271620 10.164 3.380 0.356 0.2785 0.2796 0.1478 38349TIP3 H171621 10.214 3.397 0.277 1.0689 -0.1590 0.5383 38349TIP3 H271622 10.117 3.299 0.339 0.9282 -0.1480 0.3372 38350TIP3 OH271623 6.636 0.824 1.173 -0.5927 -0.4686 -0.4418 38350TIP3 H171624 6.637 0.907 1.220 0.6015 -0.4191 -0.5360 38350TIP3 H271625 6.544 0.795 1.179 -0.6165 -0.1635 1.3858 38351TIP3 OH271626 6.185 4.970 8.978 0.2406 -0.6518 -0.3205 38351TIP3 H171627 6.227 5.050 9.010 1.7987 -1.2999 -0.6500 38351TIP3 H271628 6.114 4.953 9.040 1.0249 -0.0050 0.7789 38352TIP3 OH271629 0.272 6.967 8.686 -0.2644 -0.0456 -0.0182 38352TIP3 H171630 0.286 6.943 8.595 -2.3626 -2.0030 0.0838 38352TIP3 H271631 0.250 7.060 8.684 -1.4036 -0.3244 -1.6540 38353TIP3 OH271632 1.235 11.316 10.778 0.1327 -0.4072 0.2157 38353TIP3 H171633 1.246 11.395 10.831 -0.0248 0.6296 -1.2315 38353TIP3 H271634 1.319 11.271 10.786 1.0342 1.0246 -0.6472 38354TIP3 OH271635 8.813 5.943 11.621 0.3139 -0.0069 0.2451 38354TIP3 H171636 8.799 5.849 11.609 0.7000 -0.0685 0.2523 38354TIP3 H271637 8.836 5.975 11.533 2.1689 -0.2809 0.5932 38355TIP3 OH271638 10.408 1.143 2.588 -0.1975 0.1188 0.3167 38355TIP3 H171639 10.478 1.078 2.592 0.5184 0.5072 -2.9485 38355TIP3 H271640 10.330 1.093 2.564 -0.2269 0.1331 0.3811 38356TIP3 OH271641 2.025 11.527 10.388 -0.3388 -0.2440 -0.0087 38356TIP3 H171642 2.005 11.556 10.477 0.3985 0.2110 0.0231 38356TIP3 H271643 1.954 11.469 10.364 -1.3188 0.7839 0.3322 38357TIP3 OH271644 7.905 1.150 11.572 -0.0203 0.2706 -0.7229 38357TIP3 H171645 7.935 1.173 11.484 -0.0982 -1.7768 -1.3292 38357TIP3 H271646 7.982 1.114 11.615 0.3479 2.3643 0.5430 38358TIP3 OH271647 8.725 10.522 12.761 -0.0516 0.1503 0.5532 38358TIP3 H171648 8.784 10.518 12.836 -0.8118 -0.2047 1.1407 38358TIP3 H271649 8.777 10.563 12.692 0.1253 2.1172 1.7817 38359TIP3 OH271650 7.856 6.983 8.818 0.2060 0.2313 -0.1522 38359TIP3 H171651 7.891 7.006 8.732 1.3720 2.8437 0.9060 38359TIP3 H271652 7.761 6.990 8.808 0.3505 1.1227 -1.1039 38360TIP3 OH271653 4.210 5.057 11.476 0.0928 -0.2631 -0.4912 38360TIP3 H171654 4.302 5.084 11.476 -0.1943 0.7669 0.1130 38360TIP3 H271655 4.171 5.104 11.550 -0.4256 -2.4128 0.6807 38361TIP3 OH271656 9.917 0.161 0.138 0.4032 -0.2213 0.2950 38361TIP3 H171657 9.949 0.080 0.179 -0.3305 0.3505 2.0764 38361TIP3 H271658 9.991 0.222 0.144 1.4337 -1.0395 -2.2197 38362TIP3 OH271659 10.987 7.753 8.927 0.0764 -0.0404 0.6883 38362TIP3 H171660 10.992 7.678 8.986 0.3568 -0.6800 -0.1308 38362TIP3 H271661 10.900 7.791 8.942 0.4271 0.2644 2.0434 38363TIP3 OH271662 3.222 9.208 3.198 -0.0713 -0.5531 0.2443 38363TIP3 H171663 3.156 9.139 3.207 -0.9699 0.1264 -0.7477 38363TIP3 H271664 3.293 9.167 3.148 -1.4224 -0.3119 -2.0340 38364TIP3 OH271665 9.930 9.608 0.728 -0.4779 -0.0502 -0.7421 38364TIP3 H171666 9.907 9.585 0.818 1.1751 0.5854 -0.1278 38364TIP3 H271667 9.934 9.524 0.682 -0.2954 -0.4736 0.0316 38365TIP3 OH271668 5.352 11.496 2.686 -0.2976 1.2496 0.0053 38365TIP3 H171669 5.328 11.569 2.743 -1.1678 -0.7198 2.3343 38365TIP3 H271670 5.443 11.478 2.706 0.2124 2.2618 -1.2922 38366TIP3 OH271671 5.675 9.236 0.903 0.3985 -0.1708 0.3869 38366TIP3 H171672 5.746 9.274 0.852 0.1020 -0.1234 0.0035 38366TIP3 H271673 5.682 9.142 0.887 0.5440 -0.1918 0.5704 38367TIP3 OH271674 4.380 4.214 8.833 0.5088 0.0796 -0.2598 38367TIP3 H171675 4.392 4.150 8.903 -2.0496 0.4331 0.6160 38367TIP3 H271676 4.439 4.185 8.764 -0.0621 -2.8471 0.3455 38368TIP3 OH271677 4.219 9.544 12.579 0.2484 0.0560 0.1847 38368TIP3 H171678 4.265 9.621 12.545 2.2816 -0.9170 0.6054 38368TIP3 H271679 4.266 9.470 12.542 -0.8881 -1.0115 0.8096 38369TIP3 OH271680 6.742 6.588 11.433 0.1610 0.0047 0.1838 38369TIP3 H171681 6.692 6.618 11.358 0.0553 1.1249 0.6779 38369TIP3 H271682 6.688 6.520 11.473 -0.5021 0.4925 0.1291 38370TIP3 OH271683 11.565 10.760 5.057 -0.0559 -0.2847 -0.1040 38370TIP3 H171684 11.571 10.764 4.962 -3.7647 -1.0124 -0.5248 38370TIP3 H271685 11.513 10.681 5.075 1.8349 -1.0740 2.6813 38371TIP3 OH271686 6.359 1.267 10.183 0.2980 -0.0364 -0.0600 38371TIP3 H171687 6.405 1.259 10.100 2.1391 -0.0437 0.9055 38371TIP3 H271688 6.327 1.178 10.201 0.4971 -0.1811 -0.4097 38372TIP3 OH271689 4.295 2.302 12.583 0.1036 -1.2640 0.0442 38372TIP3 H171690 4.314 2.222 12.534 1.5957 -1.2171 0.4763 38372TIP3 H271691 4.328 2.373 12.528 1.2384 -1.1691 0.8147 38373TIP3 OH271692 7.880 3.232 0.579 -0.4286 0.0801 0.0362 38373TIP3 H171693 7.788 3.234 0.553 -1.1669 0.7295 2.4468 38373TIP3 H271694 7.910 3.144 0.555 -1.2172 0.3324 -2.0840 38374TIP3 OH271695 8.253 6.393 12.805 -0.1066 0.4316 0.3045 38374TIP3 H171696 8.214 6.358 12.725 1.1046 0.5549 -0.3625 38374TIP3 H271697 8.215 6.481 12.815 0.9179 1.0617 -1.0470 38375TIP3 OH271698 4.558 10.802 11.169 0.2969 0.2079 0.1022 38375TIP3 H171699 4.501 10.793 11.092 -1.2794 2.1450 0.9739 38375TIP3 H271700 4.644 10.775 11.138 -0.4437 0.2413 -2.1488 38376TIP3 OH271701 3.184 2.491 3.168 0.2983 0.6609 -0.5173 38376TIP3 H171702 3.153 2.459 3.083 3.5047 -1.2045 -1.1412 38376TIP3 H271703 3.236 2.419 3.203 1.5317 2.4982 1.6839 38377TIP3 OH271704 4.469 8.458 1.174 -0.0346 0.1901 0.7431 38377TIP3 H171705 4.409 8.528 1.199 -2.0084 -1.5225 0.9698 38377TIP3 H271706 4.447 8.385 1.231 1.9655 -0.6672 0.5112 38378TIP3 OH271707 6.097 1.360 11.950 -0.0639 -0.2915 0.1500 38378TIP3 H171708 6.153 1.363 11.872 0.5230 0.3813 0.5815 38378TIP3 H271709 6.040 1.285 11.935 0.5689 -0.6540 -0.5636 38379TIP3 OH271710 6.527 8.909 3.928 -0.1869 0.1775 -0.0123 38379TIP3 H171711 6.514 8.818 3.902 1.6867 -0.1150 -0.0524 38379TIP3 H271712 6.579 8.905 4.008 -0.2781 1.2228 0.1254 38380TIP3 OH271713 11.651 11.525 10.251 -0.2995 -0.2875 0.3758 38380TIP3 H171714 11.558 11.507 10.235 -0.6387 1.5206 0.1059 38380TIP3 H271715 11.661 11.618 10.231 1.7239 -0.5879 -0.2272 38381TIP3 OH271716 11.239 7.885 10.800 0.1783 0.6425 -0.2507 38381TIP3 H171717 11.256 7.798 10.766 0.9814 0.5504 0.3434 38381TIP3 H271718 11.286 7.944 10.741 -0.5925 0.7072 -0.8149 38382TIP3 OH271719 1.581 4.124 4.292 0.5689 0.2713 -0.2746 38382TIP3 H171720 1.514 4.074 4.340 -0.1574 0.8983 -0.6062 38382TIP3 H271721 1.664 4.089 4.323 0.0903 -1.6447 -1.0104 38383TIP3 OH271722 5.582 10.596 0.770 -0.2049 -0.7683 -0.2754 38383TIP3 H171723 5.576 10.509 0.729 0.0879 0.2354 -2.6291 38383TIP3 H271724 5.665 10.631 0.737 -0.0540 0.1976 1.0959 38384TIP3 OH271725 1.869 3.808 12.987 0.2745 -0.1034 0.1238 38384TIP3 H171726 1.784 3.823 13.027 1.5105 -2.2246 4.2109 38384TIP3 H271727 1.900 3.895 12.962 -2.0386 1.0033 0.8610 38385TIP3 OH271728 10.816 9.172 9.781 -0.0478 -0.3126 -0.1110 38385TIP3 H171729 10.897 9.198 9.826 -1.6438 0.1469 2.7811 38385TIP3 H271730 10.769 9.253 9.767 -0.9800 -0.7662 0.3212 38386TIP3 OH271731 10.259 6.832 7.429 -0.2575 -0.2599 0.0693 38386TIP3 H171732 10.298 6.773 7.364 1.0272 1.6384 -0.9698 38386TIP3 H271733 10.165 6.817 7.420 -0.0357 -1.1667 -1.1332 38387TIP3 OH271734 8.048 3.980 3.048 -0.2399 -0.8473 0.0950 38387TIP3 H171735 7.997 3.899 3.041 -0.3617 -0.8582 1.0316 38387TIP3 H271736 8.114 3.961 3.115 -0.6003 -0.0099 0.7049 38388TIP3 OH271737 10.655 8.880 1.216 0.7864 -0.2542 -0.1860 38388TIP3 H171738 10.575 8.856 1.262 3.6516 -2.2510 4.4947 38388TIP3 H271739 10.674 8.969 1.245 2.1279 -1.1927 2.0466 38389TIP3 OH271740 3.168 2.271 8.646 -0.2189 0.1280 -0.2842 38389TIP3 H171741 3.120 2.260 8.728 -0.6176 2.0352 -0.2080 38389TIP3 H271742 3.226 2.345 8.663 1.4833 -1.0025 -0.9601 38390TIP3 OH271743 4.167 7.863 9.183 0.0608 0.0412 0.3915 38390TIP3 H171744 4.082 7.858 9.138 0.8977 0.7648 -1.3678 38390TIP3 H271745 4.145 7.855 9.276 -1.6844 -2.1954 -0.1219 38391TIP3 OH271746 10.589 6.508 10.083 0.3523 -0.1073 0.1522 38391TIP3 H171747 10.539 6.433 10.053 0.9447 -0.2292 -0.5575 38391TIP3 H271748 10.609 6.489 10.175 -0.9997 0.0081 0.4903 38392TIP3 OH271749 7.298 10.210 12.687 -0.2513 0.3283 -0.1868 38392TIP3 H171750 7.314 10.273 12.756 0.3952 0.9608 -0.8951 38392TIP3 H271751 7.206 10.221 12.664 -0.0024 1.4452 -0.7098 38393TIP3 OH271752 6.704 1.002 9.999 0.2522 -0.8338 0.0422 38393TIP3 H171753 6.690 0.960 9.914 -0.5586 -3.4344 1.3773 38393TIP3 H271754 6.799 1.013 10.005 0.4773 -2.2744 -0.4867 38394TIP3 OH271755 6.150 10.133 2.378 -0.3092 -0.2797 -0.7321 38394TIP3 H171756 6.150 10.101 2.468 1.9343 -2.1602 -1.3020 38394TIP3 H271757 6.103 10.065 2.328 -1.8251 0.9033 -1.0011 38395TIP3 OH271758 6.401 2.363 8.460 -0.4213 -0.0754 0.6599 38395TIP3 H171759 6.444 2.446 8.479 -0.3110 0.1532 -0.4955 38395TIP3 H271760 6.313 2.372 8.497 -0.6903 0.8867 -0.1743 38396TIP3 OH271761 5.315 7.689 1.297 0.2841 -0.0053 0.7500 38396TIP3 H171762 5.401 7.666 1.334 0.5240 1.5595 1.2237 38396TIP3 H271763 5.253 7.668 1.367 0.5748 1.4109 1.4646 38397TIP3 OH271764 7.207 5.186 2.726 -0.4890 0.5615 -0.2580 38397TIP3 H171765 7.288 5.138 2.741 0.3374 2.0699 0.2875 38397TIP3 H271766 7.138 5.127 2.756 0.6389 0.6749 2.9096 38398TIP3 OH271767 3.438 10.730 12.904 -0.3412 -0.2832 -0.5991 38398TIP3 H171768 3.370 10.674 12.944 -0.7072 0.3147 -0.3666 38398TIP3 H271769 3.390 10.783 12.840 -0.6304 2.0062 1.3576 38399TIP3 OH271770 8.626 2.694 12.930 -0.2200 0.1480 -0.6043 38399TIP3 H171771 8.565 2.658 12.865 -1.6453 0.6916 0.3768 38399TIP3 H271772 8.587 2.672 13.014 -0.9797 3.4801 0.0884 38400TIP3 OH271773 5.166 9.590 9.165 -0.4881 0.0766 -0.2726 38400TIP3 H171774 5.142 9.519 9.106 1.8922 -0.1068 -1.1245 38400TIP3 H271775 5.232 9.640 9.117 -0.5313 1.6055 1.1504 38401TIP3 OH271776 3.008 5.198 3.296 -0.0903 0.3454 -0.3333 38401TIP3 H171777 2.936 5.227 3.351 -0.6757 0.8833 -1.3379 38401TIP3 H271778 2.972 5.200 3.207 0.5207 -1.4153 -0.6581 38402TIP3 OH271779 3.707 4.421 10.674 1.2823 0.0524 -0.3602 38402TIP3 H171780 3.647 4.357 10.712 -0.0517 1.2095 -0.4190 38402TIP3 H271781 3.793 4.396 10.707 0.4848 -0.3619 1.5763 38403TIP3 OH271782 2.081 3.795 1.719 0.2438 0.4641 -0.5127 38403TIP3 H171783 2.125 3.857 1.660 0.3743 -0.3852 -1.3254 38403TIP3 H271784 2.041 3.731 1.661 -3.5755 2.0650 0.0325 38404TIP3 OH271785 4.254 9.845 10.184 -0.3958 -0.3726 0.6174 38404TIP3 H171786 4.201 9.923 10.167 -1.9401 -1.6340 -0.7517 38404TIP3 H271787 4.193 9.783 10.225 0.8615 -0.8127 1.8890 38405TIP3 OH271788 10.276 1.164 9.460 0.2106 0.4554 -0.5367 38405TIP3 H171789 10.246 1.254 9.468 0.4821 0.5585 -0.6661 38405TIP3 H271790 10.270 1.128 9.548 1.5437 1.0598 -0.1632 38406TIP3 OH271791 10.695 10.081 1.579 -0.1243 -0.2916 0.5588 38406TIP3 H171792 10.740 10.024 1.516 1.0184 0.4980 0.6325 38406TIP3 H271793 10.749 10.159 1.584 -0.7687 0.1103 1.7350 38407TIP3 OH271794 0.979 8.818 12.160 0.3814 0.4344 0.3607 38407TIP3 H171795 1.060 8.813 12.210 0.4230 2.7305 0.6270 38407TIP3 H271796 0.940 8.731 12.168 2.3042 -0.4069 1.0762 38408TIP3 OH271797 2.261 2.045 0.445 -0.8604 -0.5267 0.1454 38408TIP3 H171798 2.338 2.009 0.490 -0.3348 0.7179 0.3017 38408TIP3 H271799 2.285 2.042 0.352 -1.3937 -1.8412 0.0307 38409TIP3 OH271800 4.123 1.143 0.601 -0.2346 0.1622 -0.3414 38409TIP3 H171801 4.121 1.054 0.567 -1.6225 0.0469 0.0046 38409TIP3 H271802 4.112 1.199 0.523 -1.0171 -0.0245 -0.3695 38410TIP3 OH271803 7.733 6.281 1.043 0.2811 -0.4585 0.1374 38410TIP3 H171804 7.656 6.314 1.089 -0.2454 -1.1750 -0.2162 38410TIP3 H271805 7.807 6.320 1.090 -0.2139 -1.6798 2.0370 38411TIP3 OH271806 4.095 3.171 13.001 -0.1752 -0.4387 -0.2393 38411TIP3 H171807 4.105 3.262 13.028 -0.3297 -0.4459 -0.1568 38411TIP3 H271808 4.055 3.128 13.077 -0.7624 -0.4289 -0.5374 38412TIP3 OH271809 7.804 3.031 10.618 -0.8446 0.1980 0.3928 38412TIP3 H171810 7.740 3.065 10.680 1.3663 -1.1918 3.7121 38412TIP3 H271811 7.802 2.936 10.631 1.5422 0.0821 0.3185 38413TIP3 OH271812 8.533 7.492 1.595 -0.1155 0.1490 0.1668 38413TIP3 H171813 8.494 7.569 1.636 -2.1601 -0.2374 -0.9057 38413TIP3 H271814 8.503 7.495 1.504 0.5217 -1.4371 -0.1344 38414TIP3 OH271815 3.854 0.115 12.354 -0.5850 0.1457 0.4537 38414TIP3 H171816 3.946 0.094 12.338 -0.5807 0.7948 -0.4751 38414TIP3 H271817 3.856 0.200 12.399 -0.7300 0.1628 0.4293 38415TIP3 OH271818 1.779 0.891 3.901 0.3853 -0.9215 -0.1989 38415TIP3 H171819 1.704 0.831 3.897 -0.2597 -0.0672 -1.1181 38415TIP3 H271820 1.741 0.978 3.888 1.2194 -0.2076 1.8040 38416TIP3 OH271821 9.672 11.110 11.679 0.9484 -0.3146 0.0357 38416TIP3 H171822 9.762 11.141 11.673 1.0489 -0.7787 -1.2270 38416TIP3 H271823 9.678 11.015 11.665 0.2955 -0.4056 0.3016 38417TIP3 OH271824 10.367 0.799 1.689 0.7325 -0.2748 0.1143 38417TIP3 H171825 10.338 0.852 1.615 0.2859 -1.2503 -0.4400 38417TIP3 H271826 10.452 0.764 1.661 1.4447 0.8330 0.8388 38418TIP3 OH271827 4.161 10.093 11.553 -0.3644 0.3609 0.4799 38418TIP3 H171828 4.147 10.002 11.526 -0.7968 -0.2685 2.6413 38418TIP3 H271829 4.232 10.089 11.617 2.1375 2.0699 -1.9103 38419TIP3 OH271830 11.038 5.958 8.914 -0.2967 0.1182 -0.2324 38419TIP3 H171831 11.096 5.895 8.956 -1.5840 -0.5296 0.6495 38419TIP3 H271832 11.044 6.036 8.969 -0.7834 -0.1939 0.2781 38420TIP3 OH271833 2.731 0.074 4.408 0.1999 -0.2063 0.3712 38420TIP3 H171834 2.665 0.042 4.470 -1.0109 1.1991 -0.1119 38420TIP3 H271835 2.798 0.114 4.462 -1.8618 2.9091 0.8506 38421TIP3 OH271836 0.653 11.762 1.266 -0.1198 0.1235 -0.0425 38421TIP3 H171837 0.694 11.783 1.350 0.5071 -1.4314 0.0780 38421TIP3 H271838 0.609 11.678 1.281 1.1284 -0.8815 -1.5781 38422TIP3 OH271839 6.283 1.178 3.835 -0.1254 0.2349 -0.5833 38422TIP3 H171840 6.367 1.136 3.850 0.2678 0.7493 -1.2377 38422TIP3 H271841 6.218 1.113 3.860 0.4669 -0.2193 -0.2055 38423TIP3 OH271842 11.142 7.530 9.104 -0.5282 -0.2254 -0.0114 38423TIP3 H171843 11.222 7.582 9.108 -1.7560 1.6754 2.2502 38423TIP3 H271844 11.165 7.446 9.142 -0.0419 1.0541 2.7247 38424TIP3 OH271845 0.704 6.422 8.766 -0.2419 0.1497 0.3079 38424TIP3 H171846 0.690 6.468 8.849 0.7573 1.6510 -0.2970 38424TIP3 H271847 0.799 6.421 8.755 -0.3819 0.7123 -1.1941 38425TIP3 OH271848 9.011 3.594 3.268 0.3799 0.4549 0.2171 38425TIP3 H171849 8.944 3.661 3.252 0.7732 0.9858 0.7814 38425TIP3 H271850 9.078 3.611 3.202 -0.0839 -0.1530 -0.4278 38426TIP3 OH271851 6.240 2.583 3.048 0.0402 0.2178 0.2372 38426TIP3 H171852 6.176 2.515 3.027 -0.9785 1.1957 0.0969 38426TIP3 H271853 6.294 2.545 3.118 -1.7013 -0.0460 1.4814 38427TIP3 OH271854 5.428 5.025 1.614 -0.1467 0.7659 0.1413 38427TIP3 H171855 5.497 4.968 1.582 -1.2479 -1.2134 1.1378 38427TIP3 H271856 5.347 4.986 1.582 -1.0104 1.0383 1.8408 38428TIP3 OH271857 6.926 8.399 1.681 0.2789 0.3112 0.1637 38428TIP3 H171858 6.877 8.317 1.685 -0.5891 0.1630 -5.2885 38428TIP3 H271859 6.858 8.467 1.682 0.6882 0.7171 0.9455 38429TIP3 OH271860 0.946 2.350 2.664 -0.0290 -0.2333 0.1446 38429TIP3 H171861 0.903 2.324 2.582 1.3534 -0.1622 -0.6423 38429TIP3 H271862 0.876 2.352 2.729 -1.7036 2.2120 -1.5686 38430TIP3 OH271863 7.615 10.251 8.655 -0.6295 -0.0605 0.1974 38430TIP3 H171864 7.634 10.163 8.622 -1.4176 -0.3938 0.6215 38430TIP3 H271865 7.520 10.256 8.658 -0.6354 1.2425 -0.9651 38431TIP3 OH271866 4.457 3.236 2.420 0.0620 -0.2336 0.0986 38431TIP3 H171867 4.470 3.282 2.338 0.4848 0.7783 0.7233 38431TIP3 H271868 4.364 3.213 2.420 0.4687 -2.1206 -1.5986 38432TIP3 OH271869 2.335 1.199 2.517 -0.0629 -0.2768 -0.1820 38432TIP3 H171870 2.431 1.203 2.522 -0.1676 0.9583 1.7876 38432TIP3 H271871 2.310 1.133 2.582 -0.6150 1.0228 0.9794 38433TIP3 OH271872 2.606 6.413 3.985 0.0627 -0.5784 -0.2884 38433TIP3 H171873 2.565 6.332 4.014 0.8110 -1.2518 -1.0392 38433TIP3 H271874 2.662 6.440 4.058 0.5310 -1.2661 -0.3747 38434TIP3 OH271875 0.559 2.745 1.331 -0.1004 0.1482 -0.4558 38434TIP3 H171876 0.467 2.725 1.347 -0.4410 0.7771 -1.5133 38434TIP3 H271877 0.579 2.817 1.391 0.0924 -0.8791 0.7296 38435TIP3 OH271878 0.094 8.121 1.760 0.6438 0.0508 0.0202 38435TIP3 H171879 0.009 8.156 1.784 -0.2114 -1.4740 -0.6382 38435TIP3 H271880 0.130 8.086 1.842 1.1150 1.5904 0.4986 38436TIP3 OH271881 4.949 0.197 3.598 0.0007 0.2993 -0.4488 38436TIP3 H171882 4.896 0.230 3.671 1.6256 2.2855 -0.0942 38436TIP3 H271883 5.023 0.154 3.641 1.6070 2.5301 -0.8137 38437TIP3 OH271884 7.035 8.341 2.563 0.0377 -0.6657 0.1455 38437TIP3 H171885 7.025 8.246 2.563 -0.4239 -0.6536 2.1791 38437TIP3 H271886 7.109 8.357 2.622 1.0263 0.1969 -1.2671 38438TIP3 OH271887 3.166 9.644 1.383 -0.2645 0.2438 0.4245 38438TIP3 H171888 3.160 9.739 1.394 2.0695 0.5091 -0.0702 38438TIP3 H271889 3.243 9.618 1.434 -0.6291 -1.3304 0.2441 38439TIP3 OH271890 2.248 1.985 3.219 -0.0334 -0.3373 -0.3080 38439TIP3 H171891 2.180 2.016 3.158 0.4778 -0.2708 -0.8519 38439TIP3 H271892 2.234 2.036 3.298 -0.6029 -0.3058 -0.4198 38440TIP3 OH271893 1.986 10.672 0.959 -0.3403 0.5423 0.0530 38440TIP3 H171894 2.075 10.697 0.983 0.8522 -1.3667 -1.9414 38440TIP3 H271895 1.985 10.576 0.965 -1.7473 0.4052 -1.4593 38441TIP3 OH271896 1.679 6.118 9.328 -0.0641 0.4268 0.1870 38441TIP3 H171897 1.699 6.150 9.239 0.6710 0.0579 0.2080 38441TIP3 H271898 1.584 6.116 9.332 -0.1074 -0.2220 -0.8402 38442TIP3 OH271899 6.017 4.741 12.745 0.2109 0.2816 0.0931 38442TIP3 H171900 6.070 4.683 12.691 -0.5447 -0.1083 -0.2524 38442TIP3 H271901 6.057 4.827 12.735 1.6872 -0.2567 1.0521 38443TIP3 OH271902 3.686 9.061 10.603 -0.4220 0.1502 0.0428 38443TIP3 H171903 3.695 8.971 10.570 -1.3431 0.2069 -0.3890 38443TIP3 H271904 3.690 9.115 10.524 0.1448 0.4927 0.3035 38444TIP3 OH271905 1.446 1.371 10.018 -0.2212 -0.3602 0.5881 38444TIP3 H171906 1.374 1.308 10.017 -0.7717 0.2568 0.8608 38444TIP3 H271907 1.424 1.433 10.088 0.2545 0.1975 0.2584 38445TIP3 OH271908 9.023 1.974 8.666 -0.2942 -0.2226 0.3370 38445TIP3 H171909 9.003 1.881 8.670 1.3778 -0.6313 -0.2571 38445TIP3 H271910 8.947 2.017 8.706 -0.2042 -1.9284 2.4717 38446TIP3 OH271911 10.677 2.600 3.871 -0.1414 0.5139 -0.4194 38446TIP3 H171912 10.743 2.634 3.930 -1.3174 2.5464 -0.1896 38446TIP3 H271913 10.654 2.674 3.815 -0.5732 -0.7779 -2.0277 38447TIP3 OH271914 4.097 0.971 1.844 -0.3138 -0.1130 -0.2229 38447TIP3 H171915 4.061 1.011 1.923 0.3967 -0.4620 0.2872 38447TIP3 H271916 4.177 0.928 1.873 -0.2901 -0.6484 -1.0462 38448TIP3 OH271917 7.762 10.146 3.310 -0.1470 -0.4798 -0.3335 38448TIP3 H171918 7.701 10.185 3.248 -0.9453 -0.8981 0.1720 38448TIP3 H271919 7.828 10.103 3.255 -1.2862 -1.5394 -0.9151 38449TIP3 OH271920 0.842 9.029 9.583 -0.1089 0.1272 -0.1536 38449TIP3 H171921 0.793 9.040 9.665 0.3231 0.5716 0.0543 38449TIP3 H271922 0.777 9.041 9.514 -1.1970 -3.3694 0.0559 38450TIP3 OH271923 8.354 8.848 11.783 -0.4918 0.5050 -0.2889 38450TIP3 H171924 8.279 8.871 11.837 -0.1087 -0.3576 0.6353 38450TIP3 H271925 8.318 8.794 11.712 -0.7406 0.0036 0.2123 38451TIP3 OH271926 9.447 1.422 1.987 -0.4881 -0.2869 -0.4051 38451TIP3 H171927 9.491 1.435 1.902 1.4248 -0.1133 0.5522 38451TIP3 H271928 9.517 1.394 2.046 -1.0618 2.6144 1.8902 38452TIP3 OH271929 1.557 4.099 3.797 -0.0981 0.2643 -0.2728 38452TIP3 H171930 1.582 4.141 3.880 -0.3192 -0.4360 0.1541 38452TIP3 H271931 1.463 4.082 3.806 -0.0663 -0.0632 -0.5610 38453TIP3 OH271932 5.789 5.463 9.534 -0.8214 -0.0801 0.1646 38453TIP3 H171933 5.841 5.499 9.606 1.9535 0.9501 -2.1570 38453TIP3 H271934 5.795 5.368 9.546 0.0715 0.0619 0.9854 38454TIP3 OH271935 8.495 1.158 1.104 -0.3435 -0.4616 0.5707 38454TIP3 H171936 8.514 1.078 1.054 1.9316 -0.1309 0.8092 38454TIP3 H271937 8.400 1.167 1.099 -0.4710 -2.0866 -1.1431 38455TIP3 OH271938 11.578 1.141 3.449 -0.6979 0.4378 0.1338 38455TIP3 H171939 11.664 1.178 3.468 -0.5652 -0.0057 0.4175 38455TIP3 H271940 11.518 1.186 3.508 -0.7287 1.0337 -0.3447 38456TIP3 OH271941 11.013 7.719 2.652 -0.2206 -0.1057 -0.5318 38456TIP3 H171942 10.962 7.795 2.682 0.7539 0.7429 -0.9630 38456TIP3 H271943 10.952 7.646 2.656 -1.4403 0.8645 -0.9353 38457TIP3 OH271944 6.196 8.542 3.804 0.1259 0.0182 0.4136 38457TIP3 H171945 6.140 8.480 3.851 0.4482 -0.8404 -0.3085 38457TIP3 H271946 6.256 8.575 3.871 0.0148 -0.5273 0.7924 38458TIP3 OH271947 3.989 7.178 0.644 0.3538 0.1042 0.6459 38458TIP3 H171948 3.964 7.108 0.703 -1.8521 -0.1402 -0.4488 38458TIP3 H271949 3.961 7.258 0.689 2.1266 0.2637 1.5349 38459TIP3 OH271950 10.603 1.372 0.527 0.5472 0.3451 -0.2419 38459TIP3 H171951 10.521 1.345 0.569 1.9172 -1.7337 1.3133 38459TIP3 H271952 10.581 1.380 0.435 -1.1525 -1.5514 -0.0879 38460TIP3 OH271953 9.990 11.004 3.857 -0.3702 -0.1009 0.2975 38460TIP3 H171954 9.908 11.039 3.893 -0.3347 -1.0733 1.3626 38460TIP3 H271955 10.040 11.082 3.835 0.4080 0.7381 4.1780 38461TIP3 OH271956 0.863 8.246 0.830 -0.1404 -1.0361 -0.4667 38461TIP3 H171957 0.921 8.316 0.860 1.4740 -2.4069 -0.2399 38461TIP3 H271958 0.852 8.263 0.736 -1.8868 0.9378 0.0195 38462TIP3 OH271959 1.126 3.675 3.528 -0.3721 -0.6024 -0.1671 38462TIP3 H171960 1.119 3.765 3.497 -0.3847 -0.0067 1.4925 38462TIP3 H271961 1.118 3.681 3.623 0.1093 -2.3082 0.0191 38463TIP3 OH271962 2.391 3.153 9.841 0.7755 0.1473 0.4896 38463TIP3 H171963 2.341 3.074 9.860 -1.7021 1.3792 -0.4607 38463TIP3 H271964 2.362 3.217 9.906 2.6907 0.3651 1.2129 38464TIP3 OH271965 2.406 7.340 11.765 -0.0554 -0.2567 -0.3943 38464TIP3 H171966 2.319 7.318 11.796 0.7863 -0.5154 2.0211 38464TIP3 H271967 2.392 7.405 11.696 -2.1543 -0.8096 -0.5410 38465TIP3 OH271968 4.446 10.990 2.729 0.0492 0.3021 0.1999 38465TIP3 H171969 4.445 11.083 2.705 -1.1467 0.2576 0.0038 38465TIP3 H271970 4.525 10.980 2.783 0.0185 1.5006 0.4949 38466TIP3 OH271971 10.634 1.780 4.417 -0.4568 -0.8650 0.1213 38466TIP3 H171972 10.710 1.776 4.475 -0.5543 0.1139 0.3434 38466TIP3 H271973 10.647 1.709 4.354 -0.3482 -1.9590 1.3311 38467TIP3 OH271974 6.682 2.029 4.040 0.1706 -0.8640 -0.0885 38467TIP3 H171975 6.695 2.064 4.128 -0.9918 1.4883 -0.7458 38467TIP3 H271976 6.668 1.936 4.053 -0.3012 -0.5393 2.2679 38468TIP3 OH271977 11.250 3.909 9.455 0.7896 0.4687 0.5482 38468TIP3 H171978 11.255 4.003 9.439 2.5558 0.4154 0.5504 38468TIP3 H271979 11.258 3.869 9.368 0.1548 0.3181 0.5570 38469TIP3 OH271980 0.358 7.835 4.227 -0.0493 0.4612 0.3278 38469TIP3 H171981 0.414 7.837 4.305 -1.5736 3.6225 1.5102 38469TIP3 H271982 0.286 7.777 4.251 0.5007 -0.1941 0.4454 38470TIP3 OH271983 1.649 4.727 8.526 -0.3664 -0.3801 0.0867 38470TIP3 H171984 1.727 4.758 8.479 -0.7061 0.5369 0.1095 38470TIP3 H271985 1.612 4.806 8.565 0.7844 -1.2709 3.2850 38471TIP3 OH271986 2.650 10.370 12.350 0.1929 0.0714 -0.2482 38471TIP3 H171987 2.726 10.419 12.381 1.0883 -0.7513 -1.1094 38471TIP3 H271988 2.580 10.395 12.411 1.0246 1.1769 0.2895 38472TIP3 OH271989 3.055 6.462 11.324 -0.2993 -0.0082 -0.3182 38472TIP3 H171990 3.034 6.379 11.367 -0.9140 1.0519 1.4824 38472TIP3 H271991 3.119 6.504 11.381 -0.0172 0.7861 -1.1921 38473TIP3 OH271992 6.854 5.202 2.607 -0.1403 -0.1621 -0.1778 38473TIP3 H171993 6.768 5.217 2.567 -0.1188 0.8886 0.1526 38473TIP3 H271994 6.904 5.282 2.588 1.3497 -1.4079 -1.8186 38474TIP3 OH271995 2.776 7.839 1.844 -0.3943 -0.0773 -0.7275 38474TIP3 H171996 2.688 7.801 1.848 -0.2786 -0.4931 -1.6827 38474TIP3 H271997 2.834 7.766 1.865 -0.2609 0.1211 -0.4014 38475TIP3 OH271998 4.382 0.631 13.107 -0.2041 0.2043 -0.0564 38475TIP3 H171999 4.434 0.664 13.035 -1.3429 -0.2545 -1.1303 38475TIP3 H272000 4.302 0.597 13.066 -1.4110 0.9908 1.5232 38476TIP3 OH272001 9.149 9.352 3.923 -0.3148 0.0501 -0.6871 38476TIP3 H172002 9.159 9.398 3.840 -0.1491 -0.7880 -1.1353 38476TIP3 H272003 9.093 9.410 3.976 -0.7081 0.4263 -1.5033 38477TIP3 OH272004 3.123 3.141 12.826 -0.5293 -0.5080 -0.1376 38477TIP3 H172005 3.074 3.075 12.778 -2.1553 0.1195 0.5759 38477TIP3 H272006 3.161 3.196 12.758 -0.3707 -1.3179 -0.7197 38478TIP3 OH272007 5.129 7.499 4.453 0.0042 0.0952 0.7548 38478TIP3 H172008 5.060 7.563 4.473 -0.4605 -0.1378 -0.0644 38478TIP3 H272009 5.094 7.448 4.380 0.8670 -0.3211 0.6230 38479TIP3 OH272010 8.529 1.795 9.485 0.0116 0.2311 0.6808 38479TIP3 H172011 8.444 1.764 9.515 0.2494 0.1701 1.2957 38479TIP3 H272012 8.554 1.733 9.416 0.3535 -0.8122 1.7014 38480TIP3 OH272013 11.005 3.631 11.923 0.1659 -0.3487 0.0599 38480TIP3 H172014 11.063 3.564 11.886 0.1376 -0.8021 0.8347 38480TIP3 H272015 11.052 3.664 11.999 -1.3295 -1.9741 1.7787 38481TIP3 OH272016 11.088 1.639 1.199 -0.3508 -0.0202 0.2432 38481TIP3 H172017 11.001 1.613 1.230 -0.2662 0.8915 1.2938 38481TIP3 H272018 11.073 1.676 1.112 -0.8902 -0.6562 0.0603 38482TIP3 OH272019 2.260 9.570 11.291 -0.1739 -0.5176 -0.1922 38482TIP3 H172020 2.169 9.594 11.307 -0.1999 -0.5417 -0.3002 38482TIP3 H272021 2.307 9.602 11.368 -0.2882 -0.5920 -0.0899 38483TIP3 OH272022 7.161 8.396 10.907 -0.3135 0.3167 -0.9284 38483TIP3 H172023 7.125 8.359 10.826 -2.2001 -0.1924 0.0782 38483TIP3 H272024 7.105 8.361 10.976 0.8389 1.2659 0.5475 38484TIP3 OH272025 7.173 1.527 10.256 -0.0727 -0.6707 -0.2689 38484TIP3 H172026 7.257 1.545 10.299 0.6667 -1.3736 -1.3529 38484TIP3 H272027 7.128 1.467 10.316 0.6365 -1.0917 -0.1463 38485TIP3 OH272028 8.879 0.397 4.821 0.3389 0.5288 -0.7516 38485TIP3 H172029 8.840 0.331 4.764 -0.9086 -0.9737 1.6711 38485TIP3 H272030 8.812 0.465 4.829 1.2728 1.7324 -2.5245 38486TIP3 OH272031 4.481 9.043 0.750 0.1428 0.3158 0.0348 38486TIP3 H172032 4.533 9.124 0.759 -0.5347 0.6580 1.0879 38486TIP3 H272033 4.393 9.068 0.779 -0.3259 -0.5549 -0.6129 38487TIP3 OH272034 3.908 11.646 4.639 0.3258 0.0539 0.8286 38487TIP3 H172035 3.870 11.650 4.727 1.6571 -1.0429 1.4967 38487TIP3 H272036 3.976 11.714 4.639 0.0874 0.2921 0.5277 38488TIP3 OH272037 10.949 9.544 12.277 -0.6377 0.0535 -0.0716 38488TIP3 H172038 10.921 9.626 12.319 1.7576 1.1148 -0.3633 38488TIP3 H272039 11.000 9.573 12.201 0.8983 -1.6807 0.2460 38489TIP3 OH272040 5.613 8.527 2.369 0.5346 0.3736 -0.4514 38489TIP3 H172041 5.663 8.448 2.348 0.6787 0.0512 0.9710 38489TIP3 H272042 5.521 8.500 2.360 0.5836 0.6107 -1.8437 38490TIP3 OH272043 11.419 11.665 8.478 -0.0979 -0.7262 -0.2714 38490TIP3 H172044 11.373 11.705 8.552 0.7280 -1.2991 0.5831 38490TIP3 H272045 11.351 11.651 8.412 -0.7981 0.0616 0.2668 38491TIP3 OH272046 0.972 4.160 10.595 0.4749 -0.2052 0.0600 38491TIP3 H172047 0.927 4.122 10.519 -0.4898 -2.0913 1.4838 38491TIP3 H272048 1.030 4.090 10.626 0.7817 0.4901 1.1193 38492TIP3 OH272049 4.401 6.659 0.695 -0.1222 0.1180 -0.3139 38492TIP3 H172050 4.453 6.670 0.616 -0.6723 -1.1501 -0.8808 38492TIP3 H272051 4.325 6.609 0.667 0.2597 -1.4378 1.2545 38493TIP3 OH272052 5.155 6.075 1.485 -0.0385 -0.5068 -0.3137 38493TIP3 H172053 5.177 5.985 1.510 -0.0478 -1.1134 -2.2884 38493TIP3 H272054 5.100 6.065 1.407 -0.2486 1.2160 -0.4199 38494TIP3 OH272055 0.012 10.075 1.362 0.5401 -0.8587 0.0924 38494TIP3 H172056 0.059 10.141 1.312 0.4387 -0.7117 0.1883 38494TIP3 H272057 -0.057 10.124 1.407 0.6132 -0.9935 0.3525 38495TIP3 OH272058 8.380 6.686 2.491 0.7016 -0.0838 0.1877 38495TIP3 H172059 8.325 6.750 2.446 0.1100 -0.8608 -0.2298 38495TIP3 H272060 8.468 6.724 2.489 0.8233 -0.3400 -2.1634 38496TIP3 OH272061 4.958 11.053 9.959 0.1561 -0.2256 -0.6353 38496TIP3 H172062 4.871 11.048 9.919 -1.0697 -1.9805 1.9596 38496TIP3 H272063 4.966 11.144 9.988 -1.1105 -0.1792 -0.3760 38497TIP3 OH272064 4.187 9.482 9.916 0.6363 0.3155 0.0030 38497TIP3 H172065 4.126 9.538 9.964 1.4354 0.9349 0.3206 38497TIP3 H272066 4.220 9.536 9.844 -0.1726 -0.4443 -0.9749 38498TIP3 OH272067 11.605 1.016 1.929 0.2380 -0.5125 -0.3661 38498TIP3 H172068 11.525 0.971 1.955 -0.7975 2.0034 1.1123 38498TIP3 H272069 11.605 1.011 1.833 -1.3133 -1.1198 -0.3660 38499TIP3 OH272070 9.749 0.369 2.763 -0.0451 -0.0339 0.0794 38499TIP3 H172071 9.662 0.407 2.775 0.3709 0.9043 0.2519 38499TIP3 H272072 9.784 0.362 2.852 1.2703 2.6085 -0.1307 38500TIP3 OH272073 2.420 3.888 9.218 0.0045 0.3753 -0.0708 38500TIP3 H172074 2.471 3.926 9.147 -0.9592 1.0479 -0.4178 38500TIP3 H272075 2.355 3.833 9.174 -0.8709 1.1291 0.2572 38501TIP3 OH272076 9.166 0.581 1.007 0.5557 0.0687 -0.5407 38501TIP3 H172077 9.146 0.617 0.920 -0.9864 1.8482 0.4772 38501TIP3 H272078 9.253 0.543 0.997 -0.2644 -1.3428 -3.2895 38502TIP3 OH272079 5.142 3.652 11.987 -0.7231 -0.0633 0.2629 38502TIP3 H172080 5.238 3.651 11.994 -0.6407 2.5257 0.7797 38502TIP3 H272081 5.112 3.624 12.074 -0.4163 -0.2619 0.3073 38503TIP3 OH272082 4.241 6.816 1.818 -0.3861 0.0307 0.0660 38503TIP3 H172083 4.162 6.807 1.872 -0.4029 1.0436 0.2232 38503TIP3 H272084 4.221 6.768 1.738 -1.7181 1.4437 -0.4831 38504TIP3 OH272085 1.722 4.822 10.018 0.0544 0.4267 -0.4762 38504TIP3 H172086 1.726 4.767 10.097 1.0273 -0.5790 -1.1978 38504TIP3 H272087 1.795 4.792 9.964 -0.3444 1.3808 -1.5883 38505TIP3 OH272088 0.627 2.718 0.210 -0.3321 0.8017 0.0314 38505TIP3 H172089 0.564 2.713 0.282 0.8187 0.5637 1.0628 38505TIP3 H272090 0.631 2.629 0.175 -0.5896 0.8284 -0.0725 38506TIP3 OH272091 4.034 11.582 11.314 -0.0926 -0.2979 -0.2362 38506TIP3 H172092 4.016 11.497 11.354 -0.8174 -1.1904 -2.3520 38506TIP3 H272093 3.965 11.639 11.347 -0.3790 -0.8684 0.1657 38507TIP3 OH272094 5.152 2.844 1.153 0.1243 -0.0543 0.1453 38507TIP3 H172095 5.095 2.793 1.211 1.3596 -1.5398 0.1241 38507TIP3 H272096 5.210 2.892 1.213 0.7461 -0.8147 0.1657 38508TIP3 OH272097 8.808 3.532 9.835 0.4292 0.0600 0.5446 38508TIP3 H172098 8.824 3.546 9.929 1.9419 1.8883 0.0678 38508TIP3 H272099 8.896 3.531 9.796 -0.1652 -0.9831 -0.8299 38509TIP3 OH272100 10.505 6.687 11.531 -0.8562 -0.2733 0.1974 38509TIP3 H172101 10.593 6.719 11.511 -0.2218 -1.6597 0.6229 38509TIP3 H272102 10.517 6.630 11.607 -2.2353 0.0283 0.6735 38510TIP3 OH272103 6.801 1.878 3.650 0.8637 0.3758 -0.6094 38510TIP3 H172104 6.895 1.859 3.645 1.1466 1.3837 0.3959 38510TIP3 H272105 6.794 1.949 3.714 -0.7713 -0.9478 0.8052 38511TIP3 OH272106 1.158 10.080 10.468 0.1073 0.4278 1.0748 38511TIP3 H172107 1.229 10.068 10.530 0.3116 -0.8578 0.6249 38511TIP3 H272108 1.201 10.082 10.382 -0.4456 -1.3195 0.7180 38512TIP3 OH272109 6.155 8.680 4.422 -0.1269 1.0330 0.7340 38512TIP3 H172110 6.127 8.588 4.418 -0.2786 1.1146 -0.5591 38512TIP3 H272111 6.244 8.680 4.389 -0.3812 1.4368 0.0241 38513TIP3 OH272112 10.602 4.967 10.618 -0.2251 -0.4402 0.3565 38513TIP3 H172113 10.611 5.062 10.617 2.9325 -0.6093 -0.2386 38513TIP3 H272114 10.535 4.949 10.684 -1.4065 2.1787 -0.0196 38514TIP3 OH272115 11.002 11.604 9.148 0.5391 0.9106 0.3717 38514TIP3 H172116 11.092 11.572 9.162 0.5426 0.5571 -0.3765 38514TIP3 H272117 10.965 11.543 9.084 -0.3990 0.7740 1.0170 38515TIP3 OH272118 8.651 7.753 12.021 0.5524 -0.3177 -0.0587 38515TIP3 H172119 8.746 7.760 12.034 0.5122 2.3849 -0.5533 38515TIP3 H272120 8.642 7.706 11.938 1.6124 1.2519 -1.1334 38516TIP3 OH272121 7.551 1.985 12.064 -0.1144 -0.0277 -0.7105 38516TIP3 H172122 7.614 2.019 12.128 1.0931 0.0696 -1.8866 38516TIP3 H272123 7.598 1.914 12.021 -1.3137 -0.8197 -0.7318 38517TIP3 OH272124 0.132 2.725 10.211 0.2419 0.0297 -0.6217 38517TIP3 H172125 0.067 2.700 10.277 0.3338 -0.0334 -0.5545 38517TIP3 H272126 0.139 2.648 10.154 -0.8324 0.5676 -1.5077 38518TIP3 OH272127 7.256 4.228 3.623 -0.2387 0.4999 0.4363 38518TIP3 H172128 7.302 4.217 3.539 1.7821 -0.6207 1.6108 38518TIP3 H272129 7.247 4.138 3.656 -2.0848 0.8325 0.9029 38519TIP3 OH272130 3.875 0.791 8.985 0.2337 0.5015 0.0208 38519TIP3 H172131 3.848 0.777 9.076 1.4710 -1.2718 0.1694 38519TIP3 H272132 3.913 0.707 8.958 -1.3853 0.5108 -2.6303 38520TIP3 OH272133 3.475 11.137 12.884 -0.5493 -0.2645 -0.0625 38520TIP3 H172134 3.401 11.144 12.824 -1.4819 -1.1949 0.9390 38520TIP3 H272135 3.530 11.069 12.847 -1.7124 -1.6724 0.6864 38521TIP3 OH272136 9.550 6.173 3.092 0.0657 -0.3123 0.3825 38521TIP3 H172137 9.468 6.194 3.136 -0.7727 -1.7721 -0.3800 38521TIP3 H272138 9.569 6.250 3.039 -0.6727 0.1506 0.7602 38522TIP3 OH272139 4.544 3.712 10.143 -0.7494 0.0411 0.3256 38522TIP3 H172140 4.596 3.790 10.120 0.9790 -1.1108 0.1741 38522TIP3 H272141 4.606 3.640 10.139 -2.3158 -1.3677 0.5007 38523TIP3 OH272142 7.482 6.554 1.736 -0.0736 -0.2505 -0.0432 38523TIP3 H172143 7.549 6.580 1.799 0.6467 -1.1262 -0.4429 38523TIP3 H272144 7.463 6.634 1.687 0.5628 0.0362 0.1740 38524TIP3 OH272145 11.039 7.938 1.992 -0.1300 0.2668 0.4330 38524TIP3 H172146 11.018 7.940 1.898 -0.5015 -0.7989 0.4756 38524TIP3 H272147 11.003 8.019 2.026 -1.0375 0.1299 -0.1488 38525TIP3 OH272148 8.200 5.569 8.503 -0.6942 0.4939 0.3271 38525TIP3 H172149 8.248 5.504 8.450 -0.3312 -1.0562 2.4438 38525TIP3 H272150 8.182 5.640 8.442 0.7152 -0.6823 -1.5831 38526TIP3 OH272151 9.848 9.882 12.178 -0.4153 0.3899 -0.1336 38526TIP3 H172152 9.867 9.875 12.272 -0.7509 0.7003 -0.0412 38526TIP3 H272153 9.934 9.874 12.136 -0.3995 -0.9601 0.1215 38527TIP3 OH272154 0.617 5.112 2.628 0.1442 0.6763 0.1586 38527TIP3 H172155 0.571 5.051 2.570 0.5878 1.9654 -1.6187 38527TIP3 H272156 0.547 5.161 2.671 -0.1809 0.8470 -0.5536 38528TIP3 OH272157 6.735 8.899 13.165 -0.2253 0.0319 -0.5007 38528TIP3 H172158 6.719 8.812 13.201 -1.2645 0.2075 -0.5299 38528TIP3 H272159 6.655 8.922 13.119 0.2645 0.7586 -1.0170 38529TIP3 OH272160 9.462 5.438 2.895 0.5084 0.1594 0.0954 38529TIP3 H172161 9.458 5.518 2.948 0.2440 -0.5716 1.2229 38529TIP3 H272162 9.515 5.378 2.947 0.6060 -0.4429 -0.6828 38530TIP3 OH272163 8.186 2.375 0.633 -0.2298 -0.4957 0.4602 38530TIP3 H172164 8.208 2.340 0.719 -0.3432 0.1627 0.7604 38530TIP3 H272165 8.117 2.438 0.649 -1.0515 -1.1825 -0.2592 38531TIP3 OH272166 0.330 5.688 0.687 0.5156 0.1874 -0.1480 38531TIP3 H172167 0.241 5.662 0.661 0.1886 1.1728 -0.0358 38531TIP3 H272168 0.358 5.747 0.618 0.8876 0.2895 0.0914 38532TIP3 OH272169 8.230 2.042 9.295 -0.0032 0.5130 -0.2967 38532TIP3 H172170 8.142 2.079 9.304 -0.0542 0.0380 1.6555 38532TIP3 H272171 8.282 2.088 9.361 1.0898 0.3739 -1.0352 38533TIP3 OH272172 2.973 9.039 11.675 -0.0252 0.0490 -0.0587 38533TIP3 H172173 2.940 9.128 11.674 0.1289 0.1311 0.9738 38533TIP3 H272174 2.934 8.997 11.598 0.2709 1.1249 -0.8084 38534TIP3 OH272175 9.841 10.253 11.279 -0.2210 0.6662 0.3842 38534TIP3 H172176 9.789 10.201 11.340 0.0933 -1.2626 -0.9158 38534TIP3 H272177 9.928 10.256 11.317 0.1431 -1.1025 -0.2552 38535TIP3 OH272178 6.604 5.100 0.572 -0.1003 -0.3768 0.4320 38535TIP3 H172179 6.539 5.053 0.520 -0.2475 0.1300 0.1470 38535TIP3 H272180 6.674 5.121 0.510 0.1182 -0.5132 0.6323 38536TIP3 OH272181 10.161 0.289 2.449 0.0279 -0.5355 -0.1018 38536TIP3 H172182 10.071 0.305 2.479 -0.2300 -0.9610 -0.6040 38536TIP3 H272183 10.214 0.355 2.493 -0.5488 -0.2176 0.1314 38537TIP3 OH272184 7.856 9.968 13.136 0.1632 -0.1188 -0.3208 38537TIP3 H172185 7.780 9.925 13.175 -0.2842 -1.0953 -2.1617 38537TIP3 H272186 7.842 10.061 13.154 0.4989 -0.5431 2.6185 38538TIP3 OH272187 11.151 7.220 9.324 -0.0063 -0.5721 -0.1230 38538TIP3 H172188 11.061 7.211 9.292 0.4489 -1.9421 -1.1065 38538TIP3 H272189 11.203 7.165 9.265 1.6492 1.0469 -0.2565 38539TIP3 OH272190 7.972 9.935 11.005 0.0644 -0.0102 -0.0769 38539TIP3 H172191 7.989 9.887 11.086 0.4500 -0.2861 -0.3172 38539TIP3 H272192 7.977 9.869 10.936 0.2855 0.3143 -0.3775 38540TIP3 OH272193 10.206 6.421 0.393 -0.1824 0.1890 0.0660 38540TIP3 H172194 10.252 6.341 0.370 -2.1805 -0.6811 -1.1304 38540TIP3 H272195 10.186 6.412 0.486 0.3791 -0.2600 0.1513 38541TIP3 OH272196 9.357 6.679 12.218 -0.2500 0.7637 0.1769 38541TIP3 H172197 9.305 6.652 12.143 0.1813 -1.8672 0.7242 38541TIP3 H272198 9.298 6.668 12.293 0.5882 -0.9254 0.6481 38542TIP3 OH272199 9.302 3.167 2.646 -0.2196 -0.2955 -0.2805 38542TIP3 H172200 9.357 3.096 2.613 -0.0742 -0.2044 -0.2342 38542TIP3 H272201 9.324 3.242 2.591 1.7697 0.5233 1.5023 38543TIP3 OH272202 1.532 1.505 0.996 0.2110 -0.2568 0.3760 38543TIP3 H172203 1.472 1.468 0.932 -0.1903 -1.0170 1.1681 38543TIP3 H272204 1.542 1.437 1.062 0.6513 0.4803 1.0934 38544TIP3 OH272205 11.018 6.463 9.181 -0.1438 -0.1810 0.0125 38544TIP3 H172206 11.035 6.373 9.209 -0.6895 0.1090 1.3555 38544TIP3 H272207 10.923 6.471 9.180 -0.1200 0.1649 -0.8728 38545TIP3 OH272208 1.617 8.480 12.263 0.6230 0.3489 0.4211 38545TIP3 H172209 1.684 8.459 12.198 -0.2523 0.7331 -0.6344 38545TIP3 H272210 1.663 8.475 12.347 1.8801 0.2630 -0.2470 38546TIP3 OH272211 3.768 7.160 10.594 0.2350 -0.8701 -0.4145 38546TIP3 H172212 3.861 7.149 10.614 0.7371 1.8241 -0.9410 38546TIP3 H272213 3.766 7.196 10.506 -1.2710 -0.2669 -0.1736 38547TIP3 OH272214 8.723 1.360 3.649 -0.0770 0.6185 -0.3527 38547TIP3 H172215 8.641 1.341 3.603 -0.0710 -1.7716 0.4659 38547TIP3 H272216 8.738 1.453 3.634 -2.2336 0.8312 -1.6475 38548TIP3 OH272217 4.503 5.154 5.028 -0.0494 0.9515 0.2315 38548TIP3 H172218 4.541 5.160 5.116 -1.2794 -3.0481 1.2862 38548TIP3 H272219 4.452 5.073 5.030 -1.6732 1.6425 -3.6678 38549TIP3 OH272220 4.544 9.654 1.380 -0.0004 -0.1881 0.9867 38549TIP3 H172221 4.449 9.656 1.372 0.0273 -1.6610 -0.1957 38549TIP3 H272222 4.561 9.628 1.470 -0.7356 -0.3058 1.0925 38550TIP3 OH272223 5.875 11.446 4.139 0.2930 0.0956 0.0227 38550TIP3 H172224 5.853 11.386 4.068 -0.7874 -1.3825 1.4992 38550TIP3 H272225 5.964 11.474 4.120 -0.0127 -0.1415 -1.9545 38551TIP3 OH272226 6.139 0.633 2.731 -0.2649 0.1595 0.6623 38551TIP3 H172227 6.066 0.622 2.670 1.0852 -1.7056 -0.7644 38551TIP3 H272228 6.213 0.657 2.675 0.3424 1.7410 2.0320 38552TIP3 OH272229 6.754 8.596 0.311 0.2288 0.2833 -0.8946 38552TIP3 H172230 6.805 8.675 0.329 1.6150 -0.9562 1.0627 38552TIP3 H272231 6.737 8.599 0.217 -1.0449 3.6068 -0.6982 38553TIP3 OH272232 1.073 9.545 9.703 0.4211 0.6198 -0.6369 38553TIP3 H172233 1.121 9.628 9.701 -0.4358 1.1129 -1.4906 38553TIP3 H272234 1.029 9.540 9.618 0.7638 -0.9007 -0.7529 38554TIP3 OH272235 0.100 7.545 12.301 -0.1237 -0.3388 -0.0254 38554TIP3 H172236 0.163 7.478 12.271 0.5372 0.2389 0.0424 38554TIP3 H272237 0.015 7.508 12.279 0.2954 -0.1189 -2.3235 38555TIP3 OH272238 6.327 5.697 0.413 -0.3075 -0.2845 0.1841 38555TIP3 H172239 6.317 5.679 0.320 -0.2328 -0.8756 0.2864 38555TIP3 H272240 6.244 5.738 0.439 -0.1819 0.2338 -0.2170 38556TIP3 OH272241 0.391 0.071 1.826 -0.3306 0.0241 -0.1078 38556TIP3 H172242 0.433 0.157 1.834 0.2144 0.0537 -2.5265 38556TIP3 H272243 0.400 0.049 1.734 -0.6943 -2.5441 0.4134 38557TIP3 OH272244 1.695 10.193 1.051 0.1476 0.2006 0.4074 38557TIP3 H172245 1.735 10.146 1.124 2.3955 0.9026 -0.2857 38557TIP3 H272246 1.699 10.285 1.076 1.4976 0.5093 -0.7736 38558TIP3 OH272247 10.612 7.972 3.010 -0.3462 -0.1781 -0.0116 38558TIP3 H172248 10.669 8.047 2.991 -1.1359 -0.1038 -2.3765 38558TIP3 H272249 10.663 7.896 2.981 -0.8135 -0.2538 -0.6389 38559TIP3 OH272250 6.777 6.761 1.152 0.2959 0.4368 -0.1591 38559TIP3 H172251 6.838 6.833 1.170 -0.3439 0.4929 2.1066 38559TIP3 H272252 6.797 6.695 1.219 -1.9379 0.3710 0.5355 38560TIP3 OH272253 0.533 4.059 2.565 0.1009 0.2286 0.0056 38560TIP3 H172254 0.498 4.006 2.637 -1.5802 -0.6090 -1.3689 38560TIP3 H272255 0.574 3.997 2.506 2.3086 1.0121 0.6303 38561TIP3 OH272256 6.983 8.475 3.664 0.0009 -0.5832 -0.2035 38561TIP3 H172257 6.901 8.493 3.709 -1.7776 -2.3898 -2.4462 38561TIP3 H272258 7.005 8.385 3.689 0.7760 -0.4636 -0.4210 38562TIP3 OH272259 9.642 10.274 0.628 0.2837 0.0475 -0.2146 38562TIP3 H172260 9.682 10.341 0.683 0.0979 0.4966 -0.6230 38562TIP3 H272261 9.555 10.261 0.665 0.3474 -0.0158 -0.0901 38563TIP3 OH272262 6.393 2.990 8.875 0.2920 0.3576 0.1796 38563TIP3 H172263 6.420 3.074 8.839 1.2260 -0.0576 -0.1247 38563TIP3 H272264 6.299 2.986 8.860 0.1034 1.6685 0.8902 38564TIP3 OH272265 8.499 10.624 0.088 0.1226 -0.4389 0.3991 38564TIP3 H172266 8.480 10.615 -0.005 0.2287 -0.4160 0.3757 38564TIP3 H272267 8.594 10.618 0.094 0.4620 2.6906 0.1285 38565TIP3 OH272268 11.778 2.188 2.570 0.2518 -0.0315 1.0292 38565TIP3 H172269 11.760 2.191 2.664 -0.7141 0.1847 0.8504 38565TIP3 H272270 11.867 2.224 2.561 0.3162 0.0279 1.8444 38566TIP3 OH272271 6.543 9.754 0.737 -0.1556 0.2855 -0.6843 38566TIP3 H172272 6.486 9.699 0.792 0.6180 0.3731 0.2326 38566TIP3 H272273 6.567 9.828 0.794 3.0023 -1.0630 -0.0431 38567TIP3 OH272274 7.544 5.629 0.970 0.2294 -0.1050 -0.0552 38567TIP3 H172275 7.536 5.609 1.064 1.4129 0.7013 0.2331 38567TIP3 H272276 7.595 5.709 0.967 0.3193 -0.1972 -1.4148 38568TIP3 OH272277 4.261 3.153 12.779 -0.4060 0.2604 0.3379 38568TIP3 H172278 4.211 3.149 12.698 -1.6544 -2.1845 1.1151 38568TIP3 H272279 4.194 3.161 12.848 0.5138 0.4141 1.2472 38569TIP3 OH272280 0.647 0.219 8.421 0.0734 -0.7749 0.5896 38569TIP3 H172281 0.564 0.172 8.412 1.0919 -2.7388 0.9581 38569TIP3 H272282 0.714 0.153 8.404 1.5759 1.0063 -0.7359 38570TIP3 OH272283 6.505 1.249 10.876 -0.4346 -0.2414 0.1885 38570TIP3 H172284 6.566 1.323 10.874 -1.0135 0.3570 2.0974 38570TIP3 H272285 6.481 1.235 10.785 -0.0537 1.7340 -0.2571 38571TIP3 OH272286 5.614 8.797 9.949 -0.1012 0.0509 -0.1840 38571TIP3 H172287 5.647 8.810 10.037 0.2943 -0.0552 -0.3138 38571TIP3 H272288 5.689 8.814 9.892 -0.8970 2.3259 -0.6449 38572TIP3 OH272289 10.858 11.465 0.611 -0.0299 -0.3367 0.1585 38572TIP3 H172290 10.763 11.477 0.617 -0.1713 -1.8175 2.0723 38572TIP3 H272291 10.895 11.550 0.635 -0.8062 0.6201 -1.7937 38573TIP3 OH272292 8.450 9.723 11.685 -0.0176 -0.5593 0.1057 38573TIP3 H172293 8.525 9.711 11.744 0.4788 1.3437 -0.0812 38573TIP3 H272294 8.418 9.634 11.669 1.9507 -1.3870 0.5013 38574TIP3 OH272295 10.999 8.829 9.101 0.1590 -0.0095 0.6606 38574TIP3 H172296 10.959 8.743 9.116 -0.4404 0.3696 1.3133 38574TIP3 H272297 10.928 8.881 9.061 0.6919 0.0218 -0.2762 38575TIP3 OH272298 3.453 6.678 2.708 0.4739 0.0540 0.2903 38575TIP3 H172299 3.529 6.709 2.659 0.3662 0.2398 0.2426 38575TIP3 H272300 3.471 6.585 2.723 0.3984 -0.0617 -0.3078 38576TIP3 OH272301 5.368 7.853 10.209 0.4754 0.5720 0.2432 38576TIP3 H172302 5.276 7.858 10.235 0.3800 0.2674 -0.0230 38576TIP3 H272303 5.416 7.857 10.292 0.0492 -4.8384 1.1428 38577TIP3 OH272304 9.637 8.346 10.370 -0.0653 0.0668 0.4502 38577TIP3 H172305 9.615 8.337 10.462 -1.5720 -0.4649 0.0671 38577TIP3 H272306 9.578 8.413 10.337 -1.4866 -1.6203 -0.6845 38578TIP3 OH272307 8.492 4.002 12.421 -0.5246 0.3891 0.6822 38578TIP3 H172308 8.462 3.935 12.359 0.9085 -0.0469 0.4095 38578TIP3 H272309 8.447 4.082 12.394 0.2481 0.2685 -1.1172 38579TIP3 OH272310 2.074 -0.007 3.875 0.5973 -0.2124 -0.1060 38579TIP3 H172311 2.167 0.012 3.865 0.2606 0.8045 -1.6008 38579TIP3 H272312 2.046 0.047 3.949 1.4523 -1.6010 1.2858 38580TIP3 OH272313 2.627 6.062 5.431 0.5223 -0.6318 -0.4287 38580TIP3 H172314 2.554 6.013 5.393 0.2491 -0.5775 0.0200 38580TIP3 H272315 2.705 6.018 5.398 0.2820 -0.8299 -0.7327 38581TIP3 OH272316 9.364 10.386 9.031 -0.2864 -0.8185 0.0040 38581TIP3 H172317 9.410 10.369 8.949 -1.0177 -0.0359 -0.5829 38581TIP3 H272318 9.275 10.409 9.004 -0.6114 -0.8178 1.0346 38582TIP3 OH272319 3.900 4.722 13.045 0.5134 0.1383 0.3018 38582TIP3 H172320 3.846 4.645 13.061 1.6186 -0.7862 -0.2956 38582TIP3 H272321 3.858 4.764 12.969 -0.8197 0.8542 1.3866 38583TIP3 OH272322 10.603 7.969 12.159 0.2241 0.1870 0.3817 38583TIP3 H172323 10.535 8.002 12.217 -0.5528 1.1140 -0.9875 38583TIP3 H272324 10.556 7.920 12.092 0.1830 4.3611 -3.1076 38584TIP3 OH272325 1.986 5.488 10.533 -0.7350 -0.5213 0.0010 38584TIP3 H172326 2.034 5.406 10.538 2.2838 1.0353 -0.9953 38584TIP3 H272327 1.984 5.510 10.440 -1.5714 0.5122 0.2362 38585TIP3 OH272328 1.995 0.473 12.697 -0.8097 -0.4681 -0.1609 38585TIP3 H172329 2.048 0.423 12.635 2.1934 1.3041 0.7985 38585TIP3 H272330 2.012 0.431 12.782 0.5844 1.1518 0.4237 38586TIP3 OH272331 7.307 3.234 3.876 -0.3578 0.2014 -0.0313 38586TIP3 H172332 7.235 3.171 3.879 -0.1420 -0.1624 -1.4122 38586TIP3 H272333 7.279 3.306 3.932 -1.3329 -0.3956 0.2740 38587TIP3 OH272334 0.093 6.925 8.899 0.2661 -0.4184 0.0917 38587TIP3 H172335 0.160 6.919 8.831 -0.6194 -0.6885 -0.7775 38587TIP3 H272336 0.019 6.874 8.865 -0.1908 -0.5703 1.2674 38588TIP3 OH272337 3.475 11.044 3.329 0.1620 -0.1393 -0.4832 38588TIP3 H172338 3.445 11.130 3.361 0.8519 -0.3969 0.9459 38588TIP3 H272339 3.422 10.981 3.377 0.0051 -0.5289 -1.1618 38589TIP3 OH272340 8.527 3.909 4.121 -0.5455 -0.1664 -0.7839 38589TIP3 H172341 8.563 3.850 4.056 1.1746 1.3762 -1.3266 38589TIP3 H272342 8.575 3.888 4.202 -2.4447 -1.8556 -0.0237 38590TIP3 OH272343 4.855 11.353 3.725 -0.0697 -0.1113 0.4667 38590TIP3 H172344 4.830 11.432 3.678 0.8316 0.3222 0.6854 38590TIP3 H272345 4.950 11.349 3.715 0.1873 0.1243 2.4221 38591TIP3 OH272346 4.673 4.264 11.988 0.2629 -0.4379 -0.0193 38591TIP3 H172347 4.611 4.336 11.977 1.3426 0.6244 0.5956 38591TIP3 H272348 4.633 4.208 12.054 0.4555 0.8532 1.2506 38592TIP3 OH272349 0.274 2.448 12.075 0.3485 0.2363 -0.3514 38592TIP3 H172350 0.191 2.439 12.124 0.5716 -0.8115 -0.1455 38592TIP3 H272351 0.265 2.387 12.002 0.8058 0.3801 -0.5265 38593TIP3 OH272352 0.161 1.597 3.416 0.8088 -0.3983 0.0220 38593TIP3 H172353 0.142 1.546 3.337 1.3927 0.5262 -0.7437 38593TIP3 H272354 0.094 1.665 3.417 2.5943 1.5226 -1.4723 38594TIP3 OH272355 0.525 3.617 2.596 0.1487 0.1304 -0.3959 38594TIP3 H172356 0.616 3.648 2.604 -0.5462 2.4643 -0.8776 38594TIP3 H272357 0.483 3.644 2.678 -0.3256 -0.1419 -0.5467 38595TIP3 OH272358 6.964 11.028 3.714 0.3905 0.3697 -0.2560 38595TIP3 H172359 7.035 11.075 3.757 0.5903 0.2195 -0.4182 38595TIP3 H272360 6.945 10.953 3.771 1.0364 -0.1442 -0.7047 38596TIP3 OH272361 10.939 11.691 12.196 -0.1543 0.5493 0.3575 38596TIP3 H172362 10.979 11.621 12.247 0.4175 -0.7019 -1.6866 38596TIP3 H272363 11.002 11.710 12.127 -2.6896 -1.1145 -2.6962 38597TIP3 OH272364 8.861 10.143 8.321 0.2717 0.4091 0.4435 38597TIP3 H172365 8.905 10.188 8.393 0.8066 0.1324 0.2924 38597TIP3 H272366 8.838 10.057 8.357 -0.0252 0.4986 0.4758 38598TIP3 OH272367 2.825 10.658 9.550 -0.2069 -0.4627 0.3325 38598TIP3 H172368 2.800 10.746 9.523 -0.7873 -0.9066 -0.6068 38598TIP3 H272369 2.815 10.604 9.471 1.8980 -1.0401 0.3862 38599TIP3 OH272370 2.790 2.848 8.563 -0.2344 0.2251 -0.2246 38599TIP3 H172371 2.884 2.830 8.549 0.1066 -0.0282 2.0577 38599TIP3 H272372 2.753 2.763 8.586 -1.0593 0.3376 -1.0540 38600TIP3 OH272373 4.877 5.453 11.894 0.7159 0.1153 0.1727 38600TIP3 H172374 4.835 5.460 11.809 -0.4040 2.4397 0.8411 38600TIP3 H272375 4.957 5.505 11.886 1.3466 -0.8261 0.1576 38601TIP3 OH272376 9.568 4.591 1.379 0.0428 -0.2398 -0.2835 38601TIP3 H172377 9.604 4.503 1.389 0.9918 -0.4347 -3.7611 38601TIP3 H272378 9.475 4.582 1.398 0.1625 -1.9633 -0.3308 38602TIP3 OH272379 0.329 1.076 10.183 -0.2130 0.3518 -0.3817 38602TIP3 H172380 0.307 1.007 10.245 1.5354 1.0291 1.1123 38602TIP3 H272381 0.264 1.069 10.114 1.5130 -4.7310 -1.9338 38603TIP3 OH272382 10.590 10.486 9.360 -0.0186 -0.0330 0.2794 38603TIP3 H172383 10.662 10.547 9.350 -0.4890 0.4927 0.0512 38603TIP3 H272384 10.589 10.436 9.279 -0.1844 0.2606 0.0980 38604TIP3 OH272385 4.844 2.331 10.598 -0.0665 -0.4959 -0.0859 38604TIP3 H172386 4.920 2.341 10.655 -0.6459 0.2541 0.5714 38604TIP3 H272387 4.829 2.237 10.595 -0.9133 -0.4751 2.2149 38605TIP3 OH272388 6.122 3.798 0.480 -0.0575 0.4166 0.9218 38605TIP3 H172389 6.190 3.823 0.543 1.0821 -1.2445 0.4370 38605TIP3 H272390 6.171 3.770 0.403 -1.3540 0.2495 0.1335 38606TIP3 OH272391 0.199 9.705 1.541 0.6614 -0.1723 -0.0498 38606TIP3 H172392 0.193 9.723 1.447 1.1787 -0.4902 -0.1464 38606TIP3 H272393 0.281 9.747 1.568 -0.2872 1.3395 0.5941 38607TIP3 OH272394 0.298 10.595 3.353 -0.0357 -0.0500 0.2067 38607TIP3 H172395 0.208 10.564 3.344 -0.5577 1.9738 -2.9385 38607TIP3 H272396 0.351 10.532 3.305 -0.2077 0.3820 -0.5585 38608TIP3 OH272397 11.699 5.774 3.020 -0.1742 0.3003 -0.2915 38608TIP3 H172398 11.768 5.787 2.956 -1.6113 -0.0968 -2.0122 38608TIP3 H272399 11.649 5.699 2.986 0.0957 -1.1758 2.2983 38609TIP3 OH272400 2.553 5.107 11.990 -0.4588 0.3558 0.0452 38609TIP3 H172401 2.458 5.105 11.982 -0.3870 0.4435 -1.0303 38609TIP3 H272402 2.581 5.019 11.964 -0.1758 0.7493 -1.0526 38610TIP3 OH272403 6.912 11.381 2.288 0.6287 0.4135 0.5580 38610TIP3 H172404 6.872 11.466 2.271 -0.0306 0.1831 0.9424 38610TIP3 H272405 7.006 11.399 2.294 0.2791 1.8378 4.6620 38611TIP3 OH272406 8.390 1.368 11.141 0.1817 -0.4228 -1.1149 38611TIP3 H172407 8.431 1.288 11.174 -2.0864 -1.3770 -0.4138 38611TIP3 H272408 8.297 1.348 11.140 -0.3187 1.6881 -2.4811 38612TIP3 OH272409 4.767 7.247 1.622 -0.1031 0.1891 0.1525 38612TIP3 H172410 4.736 7.331 1.654 1.9509 0.9387 0.3328 38612TIP3 H272411 4.769 7.191 1.700 -0.5487 0.2600 0.2172 38613TIP3 OH272412 6.665 11.516 1.636 -0.2818 0.1005 0.2597 38613TIP3 H172413 6.697 11.555 1.717 -0.1998 1.8194 -0.5534 38613TIP3 H272414 6.672 11.422 1.650 1.8768 0.3704 1.4044 38614TIP3 OH272415 1.531 11.474 3.890 -0.0503 0.3277 0.2992 38614TIP3 H172416 1.614 11.473 3.841 0.7427 -1.3419 1.5917 38614TIP3 H272417 1.474 11.415 3.841 0.4755 -0.7007 0.8842 38615TIP3 OH272418 6.697 2.349 1.282 0.3631 -0.5897 0.1290 38615TIP3 H172419 6.645 2.308 1.352 -0.2620 -1.5683 -0.8685 38615TIP3 H272420 6.740 2.275 1.238 2.3308 0.1635 0.6813 38616TIP3 OH272421 4.226 10.606 11.164 -0.2465 0.6553 -0.4327 38616TIP3 H172422 4.139 10.631 11.133 -1.4718 -1.2135 1.1990 38616TIP3 H272423 4.256 10.681 11.215 -0.2938 1.8236 -2.0468 38617TIP3 OH272424 0.540 10.283 0.804 0.1804 -0.3051 -0.0599 38617TIP3 H172425 0.520 10.343 0.875 0.0983 -1.1700 0.6724 38617TIP3 H272426 0.599 10.332 0.746 0.9901 0.1046 1.0895 38618TIP3 OH272427 8.668 4.241 3.244 -0.0770 -0.0490 0.1608 38618TIP3 H172428 8.638 4.321 3.200 -0.8970 -0.4241 0.0339 38618TIP3 H272429 8.764 4.250 3.247 -0.1245 0.6804 -0.3415 38619TIP3 OH272430 5.253 4.551 2.738 -0.6103 -0.1030 0.0343 38619TIP3 H172431 5.312 4.603 2.684 -0.6890 -0.6306 -0.5710 38619TIP3 H272432 5.170 4.599 2.737 -0.0343 1.0103 1.4547 38620TIP3 OH272433 7.701 2.242 3.211 0.6812 -0.4437 -0.2396 38620TIP3 H172434 7.677 2.163 3.162 0.4161 0.4847 -1.6665 38620TIP3 H272435 7.637 2.308 3.184 1.5045 0.5476 0.1490 38621TIP3 OH272436 10.440 10.381 2.423 0.2207 -0.7785 -0.1495 38621TIP3 H172437 10.492 10.303 2.443 2.2245 0.6639 0.5166 38621TIP3 H272438 10.482 10.420 2.347 0.0238 0.3361 0.2950 38622TIP3 OH272439 11.811 9.325 0.674 -0.1419 -0.3160 0.0136 38622TIP3 H172440 11.781 9.253 0.730 -0.0541 0.2278 0.7841 38622TIP3 H272441 11.802 9.403 0.729 1.2579 0.0559 -0.2550 38623TIP3 OH272442 9.946 5.553 8.413 -0.2673 -0.4023 0.1055 38623TIP3 H172443 9.912 5.516 8.495 -1.5684 -1.8760 -1.0572 38623TIP3 H272444 9.869 5.592 8.371 0.4748 0.7334 -0.2494 38624TIP3 OH272445 1.940 2.700 1.029 -0.6183 -0.1178 0.5342 38624TIP3 H172446 1.886 2.762 1.078 -1.2448 -0.6798 0.5654 38624TIP3 H272447 1.994 2.755 0.973 -1.6836 0.4407 0.0267 38625TIP3 OH272448 2.184 10.775 11.081 -0.0949 -0.2934 0.0777 38625TIP3 H172449 2.142 10.705 11.031 -1.6732 -0.3228 1.3646 38625TIP3 H272450 2.126 10.851 11.069 0.3858 0.1558 0.5387 38626TIP3 OH272451 5.094 2.930 10.315 0.3224 -0.2797 -0.1210 38626TIP3 H172452 5.040 2.957 10.241 -0.2587 -0.9812 0.0303 38626TIP3 H272453 5.151 3.005 10.332 1.9754 -0.8645 -2.6128 38627TIP3 OH272454 8.602 10.652 2.526 0.0186 0.4486 -0.1336 38627TIP3 H172455 8.679 10.601 2.551 -0.0759 -0.2441 -1.1784 38627TIP3 H272456 8.639 10.732 2.487 0.2992 -0.6124 -2.1769 38628TIP3 OH272457 11.527 7.053 3.593 0.3156 0.4636 -0.0285 38628TIP3 H172458 11.498 7.112 3.523 -0.5443 0.6774 0.4880 38628TIP3 H272459 11.459 7.061 3.660 1.1881 0.3575 0.8877 38629TIP3 OH272460 9.933 2.912 1.320 -0.2370 0.0073 0.1926 38629TIP3 H172461 9.903 3.002 1.331 0.0386 0.6773 -3.2906 38629TIP3 H272462 9.861 2.868 1.274 0.0588 -1.2872 0.9168 38630TIP3 OH272463 5.994 9.301 4.498 0.0211 0.3847 0.4019 38630TIP3 H172464 6.040 9.375 4.539 -1.6397 1.0610 1.1565 38630TIP3 H272465 5.976 9.241 4.571 0.6425 -0.3916 -0.0707 38631TIP3 OH272466 10.321 7.805 0.361 -0.0491 0.1621 0.5629 38631TIP3 H172467 10.338 7.790 0.268 -1.5434 1.3628 0.0509 38631TIP3 H272468 10.250 7.870 0.363 0.7485 1.0833 2.5408 38632TIP3 OH272469 6.981 7.923 1.132 -0.1793 0.1563 0.5203 38632TIP3 H172470 7.032 7.986 1.081 0.3342 0.1265 0.9909 38632TIP3 H272471 6.957 7.971 1.211 -0.1100 -0.1180 0.7087 38633TIP3 OH272472 9.913 0.284 2.558 0.1461 -0.3331 0.6394 38633TIP3 H172473 9.876 0.292 2.646 0.3227 0.5547 0.6456 38633TIP3 H272474 9.870 0.354 2.509 1.5338 0.4970 0.5527 38634TIP3 OH272475 5.651 8.782 11.675 -0.0338 -0.5306 -0.0594 38634TIP3 H172476 5.602 8.855 11.635 1.0321 1.2869 1.7510 38634TIP3 H272477 5.607 8.704 11.643 -1.6398 0.9052 -1.6191 38635TIP3 OH272478 5.740 8.624 8.718 0.2119 0.4960 -0.2976 38635TIP3 H172479 5.820 8.630 8.667 -0.9543 1.3415 -2.1190 38635TIP3 H272480 5.730 8.711 8.758 0.2621 0.3492 0.0406 38636TIP3 OH272481 5.130 2.285 3.659 0.1655 0.0033 -0.2626 38636TIP3 H172482 5.046 2.319 3.628 -0.6599 0.2328 2.0706 38636TIP3 H272483 5.167 2.241 3.582 -3.0091 -1.9085 -0.8988 38637TIP3 OH272484 0.651 7.661 1.948 0.0299 -0.0792 -0.3588 38637TIP3 H172485 0.691 7.584 1.907 3.8146 0.4832 1.7848 38637TIP3 H272486 0.665 7.732 1.884 -0.4768 -0.5202 -0.9663 38638TIP3 OH272487 6.898 7.516 10.287 0.5379 0.1564 0.1421 38638TIP3 H172488 6.938 7.594 10.324 -2.7573 1.8292 0.6069 38638TIP3 H272489 6.921 7.446 10.347 1.6651 1.2404 1.0235 38639TIP3 OH272490 3.254 6.447 2.894 -0.1682 0.0898 0.5359 38639TIP3 H172491 3.310 6.375 2.925 -1.4398 -0.9778 0.4312 38639TIP3 H272492 3.192 6.462 2.966 -0.3722 0.5897 0.2635 38640TIP3 OH272493 4.419 5.068 12.163 0.1664 0.0539 -0.3388 38640TIP3 H172494 4.348 5.091 12.103 -3.6486 -0.6144 3.4560 38640TIP3 H272495 4.431 5.147 12.217 1.1772 -0.3985 0.1307 38641TIP3 OH272496 7.049 5.455 9.311 -0.1812 0.4525 0.5860 38641TIP3 H172497 7.128 5.455 9.258 -1.0338 -1.6793 -0.8425 38641TIP3 H272498 7.033 5.362 9.330 -3.0873 0.6164 -0.4575 38642TIP3 OH272499 6.582 5.469 3.404 -0.5003 0.3425 0.2614 38642TIP3 H172500 6.492 5.465 3.436 -0.3968 -0.9086 0.4534 38642TIP3 H272501 6.619 5.384 3.426 0.4479 0.4922 -0.6588 38643TIP3 OH272502 3.574 5.587 3.150 -0.3636 0.2896 0.1845 38643TIP3 H172503 3.549 5.651 3.084 0.0332 0.1173 -0.1314 38643TIP3 H272504 3.664 5.562 3.128 -0.0847 0.5098 1.0040 38644TIP3 OH272505 0.967 10.905 12.153 -0.2123 0.2142 -0.0014 38644TIP3 H172506 0.971 10.915 12.058 0.2159 0.6570 0.0578 38644TIP3 H272507 0.991 10.814 12.169 0.2872 0.2913 -0.2835 38645TIP3 OH272508 8.654 5.893 1.925 0.4998 0.1356 0.1842 38645TIP3 H172509 8.655 5.924 1.834 0.5774 -1.6196 -0.4529 38645TIP3 H272510 8.570 5.923 1.959 -0.4458 -0.8681 -1.1315 38646TIP3 OH272511 5.893 4.578 12.476 -0.0068 -0.7757 -0.3424 38646TIP3 H172512 5.925 4.656 12.431 2.5286 -1.5005 0.0678 38646TIP3 H272513 5.845 4.613 12.552 2.3615 0.4485 0.6931 38647TIP3 OH272514 4.736 10.999 1.380 -0.3828 0.0237 -0.2715 38647TIP3 H172515 4.680 10.927 1.408 -1.1446 0.2771 -1.1033 38647TIP3 H272516 4.727 11.065 1.449 0.9246 -0.9564 0.8887 38648TIP3 OH272517 10.027 2.738 10.944 -0.2193 -0.7623 -0.2254 38648TIP3 H172518 10.035 2.813 11.003 0.1402 -0.6620 -0.3992 38648TIP3 H272519 9.962 2.681 10.986 0.6615 -1.1051 0.7124 38649TIP3 OH272520 7.083 5.130 0.049 0.6060 0.7842 -0.4709 38649TIP3 H172521 7.003 5.078 0.055 0.5291 0.4657 -3.0254 38649TIP3 H272522 7.055 5.212 0.007 1.1620 1.9326 1.2673 38650TIP3 OH272523 5.074 1.462 8.673 -0.5865 -0.1240 -0.3918 38650TIP3 H172524 5.070 1.384 8.619 0.5826 -0.4009 -0.1070 38650TIP3 H272525 5.132 1.439 8.746 -1.1127 0.6470 0.2937 38651TIP3 OH272526 0.231 0.103 11.292 -0.3555 0.0376 0.0596 38651TIP3 H172527 0.281 0.111 11.373 1.8550 0.3618 -1.2254 38651TIP3 H272528 0.278 0.036 11.241 -0.6435 1.0246 -1.5958 38652TIP3 OH272529 1.989 4.884 11.665 -0.0681 -0.5433 0.0007 38652TIP3 H172530 1.940 4.804 11.643 -0.5045 0.3946 -2.9613 38652TIP3 H272531 1.932 4.931 11.727 -1.1509 -1.2525 -0.4219 38653TIP3 OH272532 3.449 6.651 10.587 0.2302 0.2709 -0.1553 38653TIP3 H172533 3.456 6.744 10.612 -1.3311 0.8918 -1.7804 38653TIP3 H272534 3.359 6.627 10.607 0.9109 -1.2771 1.2695 38654TIP3 OH272535 11.258 2.053 10.809 0.5628 -0.7604 0.5735 38654TIP3 H172536 11.275 2.050 10.715 -0.0301 1.3240 0.3412 38654TIP3 H272537 11.336 2.093 10.847 0.0751 0.1289 0.6921 38655TIP3 OH272538 9.978 8.725 12.577 0.1742 -0.6173 -0.6334 38655TIP3 H172539 9.910 8.726 12.509 0.9962 0.5716 -1.4559 38655TIP3 H272540 10.059 8.746 12.531 0.5128 1.9460 0.9404 38656TIP3 OH272541 1.199 3.925 4.129 -0.2383 -0.2565 -0.1737 38656TIP3 H172542 1.137 3.856 4.152 -1.6983 1.2272 0.4846 38656TIP3 H272543 1.158 4.006 4.159 1.1666 0.9815 -1.4201 38657TIP3 OH272544 7.110 9.749 3.176 -0.0905 -0.0555 0.5062 38657TIP3 H172545 7.176 9.795 3.229 0.2206 -0.0719 0.1386 38657TIP3 H272546 7.029 9.758 3.226 0.4384 -1.1737 1.6386 38658TIP3 OH272547 7.363 0.142 2.089 0.3402 -0.0156 -0.4030 38658TIP3 H172548 7.323 0.218 2.045 -0.5190 -0.0640 0.2813 38658TIP3 H272549 7.344 0.155 2.182 -1.1317 -1.8023 -0.3914 38659TIP3 OH272550 7.586 10.782 10.274 0.4064 0.5711 0.6116 38659TIP3 H172551 7.562 10.696 10.241 -2.1958 1.3607 0.2444 38659TIP3 H272552 7.607 10.768 10.367 0.3736 -0.4860 0.4654 38660TIP3 OH272553 1.466 6.366 1.605 0.3314 -0.0649 -0.0034 38660TIP3 H172554 1.496 6.346 1.694 -0.2339 0.6297 0.3581 38660TIP3 H272555 1.544 6.398 1.561 0.5838 -0.2597 0.2946 38661TIP3 OH272556 3.213 8.065 13.149 0.1074 -0.0945 -0.2164 38661TIP3 H172557 3.177 8.092 13.233 -0.0140 -0.4793 -0.1402 38661TIP3 H272558 3.279 7.999 13.172 0.1277 -0.1440 -0.4159 38662TIP3 OH272559 0.978 0.977 3.706 0.0772 0.0019 -0.9065 38662TIP3 H172560 1.059 1.025 3.724 1.3480 -1.9035 -1.3194 38662TIP3 H272561 0.915 1.046 3.686 1.5125 1.5667 -0.3647 38663TIP3 OH272562 9.114 1.468 3.471 -0.5344 -0.4053 -0.1284 38663TIP3 H172563 9.043 1.404 3.484 -0.6897 -0.2378 -0.1463 38663TIP3 H272564 9.091 1.541 3.527 -0.6861 -0.1034 -0.5763 38664TIP3 OH272565 3.671 9.875 12.118 0.4113 -0.0005 0.0472 38664TIP3 H172566 3.640 9.960 12.087 0.4946 0.1765 0.4435 38664TIP3 H272567 3.691 9.889 12.210 -0.8143 -0.7813 0.4551 38665TIP3 OH272568 2.122 6.936 0.462 0.5019 0.2560 0.1507 38665TIP3 H172569 2.137 6.842 0.457 0.6146 0.3181 -0.7942 38665TIP3 H272570 2.043 6.950 0.409 -1.3032 0.3123 2.6749 38666TIP3 OH272571 2.778 5.226 3.711 -0.4620 0.0430 0.1744 38666TIP3 H172572 2.827 5.225 3.629 0.0302 -0.0554 0.4598 38666TIP3 H272573 2.747 5.316 3.719 0.4243 0.3451 0.4100 38667TIP3 OH272574 6.467 10.785 4.843 0.1113 0.1122 -0.1703 38667TIP3 H172575 6.535 10.722 4.821 -0.2459 -0.3780 0.0774 38667TIP3 H272576 6.507 10.843 4.907 0.2231 -0.3243 0.1605 38668TIP3 OH272577 3.857 4.873 4.351 0.0907 0.1589 -0.1160 38668TIP3 H172578 3.817 4.946 4.399 0.0640 0.3771 -0.4667 38668TIP3 H272579 3.918 4.833 4.414 -0.4015 0.0514 0.3059 38669TIP3 OH272580 2.528 7.570 11.154 -0.0496 0.0977 -0.4874 38669TIP3 H172581 2.616 7.546 11.184 -0.0938 -0.3406 -0.7004 38669TIP3 H272582 2.499 7.495 11.103 0.4015 1.2158 -2.4988 38670TIP3 OH272583 5.781 2.088 0.804 -0.1422 -0.2740 -0.8795 38670TIP3 H172584 5.696 2.071 0.761 -0.5340 0.1691 -0.2823 38670TIP3 H272585 5.841 2.027 0.761 -1.1542 -1.9403 -0.0292 38671TIP3 OH272586 3.408 7.794 9.270 -0.0578 0.4355 -0.1961 38671TIP3 H172587 3.401 7.811 9.176 1.7894 -2.8551 -1.1208 38671TIP3 H272588 3.472 7.858 9.302 1.4995 -0.2163 -1.8705 38672TIP3 OH272589 2.473 7.530 12.768 -0.4481 0.3505 0.4323 38672TIP3 H172590 2.563 7.530 12.738 -0.6989 -0.4882 -0.3583 38672TIP3 H272591 2.478 7.499 12.859 0.0304 0.0016 0.2898 38673TIP3 OH272592 1.420 10.860 10.835 -0.3693 0.7410 -0.6075 38673TIP3 H172593 1.368 10.931 10.872 -0.4427 0.5522 -0.3395 38673TIP3 H272594 1.394 10.857 10.743 0.3601 1.6895 -0.8468 38674TIP3 OH272595 4.047 8.214 8.946 0.0662 0.1375 -0.3597 38674TIP3 H172596 4.058 8.304 8.974 -0.3211 0.4782 -1.2657 38674TIP3 H272597 4.133 8.173 8.961 0.4563 0.8441 -0.6194 38675TIP3 OH272598 2.983 0.125 4.214 -0.4279 0.1650 -0.1309 38675TIP3 H172599 3.047 0.089 4.153 0.8119 1.5910 0.2738 38675TIP3 H272600 2.900 0.085 4.187 0.1618 0.3011 -2.3856 38676TIP3 OH272601 8.660 4.815 0.393 -0.1019 0.2089 0.1029 38676TIP3 H172602 8.710 4.778 0.465 -1.0180 -0.2983 0.4948 38676TIP3 H272603 8.610 4.742 0.357 -1.2335 0.8565 0.2976 38677TIP3 OH272604 2.913 3.323 10.937 -0.0381 0.2461 0.1544 38677TIP3 H172605 2.897 3.391 11.002 2.1097 2.1748 -1.1906 38677TIP3 H272606 3.008 3.307 10.943 -0.0355 -0.5227 -1.5481 38678TIP3 OH272607 10.322 6.825 9.242 -0.5304 -0.2952 -0.5479 38678TIP3 H172608 10.248 6.885 9.252 -1.2445 -1.2580 0.0968 38678TIP3 H272609 10.355 6.843 9.154 -1.2140 0.5022 -0.6588 38679TIP3 OH272610 10.961 7.625 1.758 -0.4064 -0.6423 -0.0407 38679TIP3 H172611 10.909 7.550 1.727 0.6912 -1.1856 -0.6299 38679TIP3 H272612 10.924 7.700 1.712 -0.3001 -1.1119 -0.9282 38680TIP3 OH272613 5.474 7.331 1.252 0.7605 -0.6460 -0.2065 38680TIP3 H172614 5.387 7.316 1.217 1.4400 -3.1452 -1.0533 38680TIP3 H272615 5.526 7.357 1.175 0.7411 1.1653 0.3488 38681TIP3 OH272616 6.097 2.628 2.490 0.7637 -0.0937 0.1654 38681TIP3 H172617 6.064 2.637 2.579 0.8195 2.3473 0.0025 38681TIP3 H272618 6.165 2.695 2.483 3.3730 -2.6189 -0.6130 38682TIP3 OH272619 3.447 4.997 3.255 0.3649 -0.0844 0.2733 38682TIP3 H172620 3.409 5.017 3.169 -0.7453 0.4735 0.8708 38682TIP3 H272621 3.497 5.075 3.278 -0.5640 0.3877 0.7699 38683TIP3 OH272622 4.717 10.282 11.451 -0.8245 -0.1084 -0.0204 38683TIP3 H172623 4.743 10.191 11.464 -0.2607 -0.4516 -2.8955 38683TIP3 H272624 4.796 10.325 11.419 -1.7332 0.7243 -1.2407 38684TIP3 OH272625 2.333 10.739 1.813 -0.0758 0.4362 0.2710 38684TIP3 H172626 2.288 10.822 1.830 -0.8659 0.4323 -1.5234 38684TIP3 H272627 2.262 10.674 1.813 -0.1900 0.4330 -2.6695 38685TIP3 OH272628 2.774 10.583 0.200 0.1242 0.3584 -0.3105 38685TIP3 H172629 2.723 10.529 0.260 -0.2285 0.3842 -0.5834 38685TIP3 H272630 2.812 10.520 0.138 0.9542 0.2680 0.2640 38686TIP3 OH272631 9.576 2.171 4.012 0.2953 -0.3662 -0.0959 38686TIP3 H172632 9.589 2.189 4.105 1.0502 -0.7027 -0.1298 38686TIP3 H272633 9.664 2.159 3.977 0.0008 -0.5659 -0.7894 38687TIP3 OH272634 5.369 3.292 1.892 0.3079 0.1212 0.1517 38687TIP3 H172635 5.455 3.310 1.929 0.4328 -0.1775 0.0121 38687TIP3 H272636 5.309 3.349 1.941 0.5101 -0.0566 0.6109 38688TIP3 OH272637 3.888 10.633 4.004 0.1779 -0.3383 0.3091 38688TIP3 H172638 3.828 10.695 4.045 -2.2080 -1.7418 -0.7828 38688TIP3 H272639 3.893 10.560 4.066 0.0616 -0.5702 0.0537 38689TIP3 OH272640 9.353 11.195 2.816 -0.2819 0.0619 0.2260 38689TIP3 H172641 9.398 11.111 2.827 0.1064 0.2170 -0.1470 38689TIP3 H272642 9.266 11.171 2.783 -0.0904 -0.1840 -0.1106 38690TIP3 OH272643 10.473 10.759 0.315 -0.0445 0.0696 0.4150 38690TIP3 H172644 10.382 10.775 0.340 -0.0779 -1.7346 1.6143 38690TIP3 H272645 10.517 10.740 0.397 1.4601 0.9746 -0.1491 38691TIP3 OH272646 9.143 3.555 10.861 -0.6687 0.4330 -0.1269 38691TIP3 H172647 9.100 3.626 10.908 0.4968 1.1233 -0.0374 38691TIP3 H272648 9.223 3.538 10.911 0.0698 0.4554 -1.2551 38692TIP3 OH272649 0.444 7.262 13.086 0.3645 -0.0556 0.5957 38692TIP3 H172650 0.416 7.191 13.028 -1.0610 2.4281 -2.0404 38692TIP3 H272651 0.530 7.287 13.053 0.1227 0.5158 0.3850 38693TIP3 OH272652 0.536 7.046 12.202 0.7243 -0.2750 -0.4526 38693TIP3 H172653 0.622 7.006 12.187 0.4825 -1.2316 0.5857 38693TIP3 H272654 0.474 6.973 12.195 -0.3675 0.8172 -3.9369 38694TIP3 OH272655 4.343 9.747 12.159 0.0808 -0.5166 0.3763 38694TIP3 H172656 4.389 9.667 12.133 1.6210 0.8310 -1.3379 38694TIP3 H272657 4.259 9.743 12.112 0.7247 -0.5055 -0.8095 38695TIP3 OH272658 2.484 7.857 11.565 -0.1200 0.3419 -0.4751 38695TIP3 H172659 2.458 7.941 11.529 0.9028 0.3556 -1.2431 38695TIP3 H272660 2.407 7.825 11.612 -0.4979 1.7230 -0.1151 38696TIP3 OH272661 4.185 9.867 2.789 0.1264 0.1614 0.0264 38696TIP3 H172662 4.122 9.803 2.820 0.1440 0.9500 1.8149 38696TIP3 H272663 4.144 9.952 2.806 1.1555 0.6629 0.1185 38697TIP3 OH272664 10.962 2.309 10.374 0.7292 -0.2340 -0.6351 38697TIP3 H172665 11.034 2.330 10.315 0.0209 1.7196 -0.8975 38697TIP3 H272666 10.900 2.260 10.320 1.6177 -1.5016 -0.5343 38698TIP3 OH272667 11.365 6.531 10.188 -0.1787 -0.2017 -0.6884 38698TIP3 H172668 11.309 6.457 10.212 -1.0953 0.2343 -1.4026 38698TIP3 H272669 11.385 6.517 10.096 1.9475 -0.9898 -0.1690 38699TIP3 OH272670 5.894 0.537 3.343 -0.6042 0.3642 0.5977 38699TIP3 H172671 5.885 0.490 3.427 1.1560 -0.8059 0.1892 38699TIP3 H272672 5.981 0.576 3.347 -0.2639 -0.1941 -0.8995 38700TIP3 OH272673 6.216 10.645 1.435 -0.2017 -0.5730 -0.2595 38700TIP3 H172674 6.239 10.629 1.343 1.7388 -0.4133 0.1488 38700TIP3 H272675 6.162 10.724 1.432 0.3479 -0.2153 -1.2198 38701TIP3 OH272676 0.150 7.257 0.583 -0.0640 0.3226 -0.0106 38701TIP3 H172677 0.158 7.239 0.489 0.1831 -0.2333 0.1135 38701TIP3 H272678 0.184 7.346 0.593 0.8394 0.0140 -0.3021 38702TIP3 OH272679 3.006 8.621 2.203 -0.1098 -0.0637 -0.7461 38702TIP3 H172680 2.973 8.710 2.191 -0.1973 0.0049 -0.0256 38702TIP3 H272681 3.058 8.625 2.283 -2.3169 -1.2191 0.8723 38703TIP3 OH272682 9.757 7.035 10.418 -0.3965 1.2916 -0.5690 38703TIP3 H172683 9.808 7.116 10.422 0.3691 0.7522 1.6655 38703TIP3 H272684 9.816 6.973 10.374 1.3970 0.4460 2.6838 38704TIP3 OH272685 0.055 11.032 12.517 0.2048 0.2641 0.4645 38704TIP3 H172686 0.139 11.074 12.532 1.8175 -1.9848 -1.4084 38704TIP3 H272687 0.018 11.079 12.442 0.0971 0.8421 0.8759 38705TIP3 OH272688 2.565 3.342 3.670 0.4369 0.1347 0.2710 38705TIP3 H172689 2.617 3.397 3.611 -2.2407 0.1859 -2.2296 38705TIP3 H272690 2.479 3.383 3.673 0.4899 0.3881 4.7572 38706TIP3 OH272691 7.124 8.191 1.981 0.5720 -0.6736 -0.2278 38706TIP3 H172692 7.100 8.238 1.901 -0.2260 0.3961 0.6022 38706TIP3 H272693 7.217 8.211 1.994 0.5004 -0.1704 -0.4529 38707TIP3 OH272694 5.626 6.719 3.915 0.6490 -0.5896 -0.1579 38707TIP3 H172695 5.657 6.764 3.837 -1.2315 -0.1983 -0.7282 38707TIP3 H272696 5.646 6.779 3.987 0.9771 -0.2613 -0.5215 38708TIP3 OH272697 4.152 8.219 12.992 -0.8794 0.4592 0.3378 38708TIP3 H172698 4.089 8.288 12.970 -0.5045 0.8911 0.6041 38708TIP3 H272699 4.107 8.167 13.059 -0.3368 1.7750 1.8025 38709TIP3 OH272700 7.849 4.567 10.353 -0.6671 -0.0897 0.0805 38709TIP3 H172701 7.840 4.637 10.288 -1.1352 0.1646 0.4091 38709TIP3 H272702 7.900 4.499 10.308 -0.0386 0.5390 -0.1721 38710TIP3 OH272703 1.308 1.415 2.047 -0.5154 0.0939 -0.5539 38710TIP3 H172704 1.361 1.357 2.102 -1.3477 1.1647 1.4832 38710TIP3 H272705 1.372 1.459 1.990 0.6787 0.5473 1.0641 38711TIP3 OH272706 7.324 4.636 0.720 0.1090 -0.1061 -0.0860 38711TIP3 H172707 7.308 4.730 0.730 0.5829 0.0683 -0.8851 38711TIP3 H272708 7.239 4.601 0.693 -0.4610 -0.1607 1.6428 38712TIP3 OH272709 7.281 2.922 2.599 -0.6328 0.5322 0.5972 38712TIP3 H172710 7.233 2.922 2.516 -0.7496 0.2281 0.6608 38712TIP3 H272711 7.252 3.001 2.644 0.5536 1.5103 -0.2835 38713TIP3 OH272712 6.291 5.999 3.846 -0.0501 0.1260 0.0241 38713TIP3 H172713 6.311 5.907 3.861 2.5832 0.7816 1.0931 38713TIP3 H272714 6.286 6.007 3.750 -0.1542 -1.0780 -0.0877 38714TIP3 OH272715 4.048 10.531 12.612 -0.0351 -0.1302 -0.3078 38714TIP3 H172716 4.107 10.564 12.680 2.5151 -0.8463 -2.0184 38714TIP3 H272717 4.053 10.436 12.621 -2.1431 -0.2249 0.4042 38715TIP3 OH272718 6.692 6.368 2.993 0.6962 -0.0654 0.4060 38715TIP3 H172719 6.621 6.408 2.943 1.3665 0.7583 0.0808 38715TIP3 H272720 6.680 6.402 3.082 0.0045 -0.8600 0.6287 38716TIP3 OH272721 10.827 9.435 10.494 0.3339 0.1954 0.2548 38716TIP3 H172722 10.743 9.412 10.455 0.6437 1.3987 -1.2005 38716TIP3 H272723 10.892 9.396 10.435 0.8206 2.2216 -0.6290 38717TIP3 OH272724 1.402 2.109 2.327 -0.3177 -0.2425 -0.4332 38717TIP3 H172725 1.427 2.193 2.365 0.5422 0.1058 -1.7061 38717TIP3 H272726 1.484 2.060 2.320 -0.3974 -0.2334 -1.9169 38718TIP3 OH272727 10.522 5.019 10.280 -0.2752 0.2713 -0.1321 38718TIP3 H172728 10.618 5.024 10.271 -0.1675 0.1128 0.8925 38718TIP3 H272729 10.491 5.003 10.191 0.8421 -2.3628 -0.1337 38719TIP3 OH272730 8.901 4.584 10.908 0.3086 0.2431 -0.1335 38719TIP3 H172731 8.806 4.588 10.895 0.3335 -1.7294 -1.2063 38719TIP3 H272732 8.933 4.668 10.874 -1.0269 0.8826 0.1233 38720TIP3 OH272733 1.759 2.911 8.626 0.2891 -0.0318 0.2098 38720TIP3 H172734 1.742 2.817 8.622 1.0449 -0.2768 1.9019 38720TIP3 H272735 1.700 2.949 8.561 1.3433 -1.8194 -1.9197 38721TIP3 OH272736 7.433 6.824 8.861 0.2190 -0.7937 0.3918 38721TIP3 H172737 7.364 6.786 8.915 1.0560 1.1636 3.0548 38721TIP3 H272738 7.495 6.753 8.847 0.4516 -1.1587 2.9300 38722TIP3 OH272739 3.498 1.977 3.089 0.0672 0.2425 0.0488 38722TIP3 H172740 3.508 2.012 3.177 -1.8744 -1.7406 1.1549 38722TIP3 H272741 3.423 2.024 3.052 0.8254 1.0115 -0.5427 38723TIP3 OH272742 7.424 3.105 3.645 0.4136 -0.0042 -0.7722 38723TIP3 H172743 7.352 3.045 3.622 -0.3998 0.6452 0.0208 38723TIP3 H272744 7.381 3.177 3.691 1.8253 -0.6790 1.7454 38724TIP3 OH272745 2.976 11.719 12.636 0.2767 -0.0693 -0.0062 38724TIP3 H172746 2.952 11.808 12.609 -0.5211 0.3970 2.0484 38724TIP3 H272747 2.893 11.679 12.663 0.9304 -0.6340 1.2415 38725TIP3 OH272748 0.769 5.451 12.313 0.1521 0.7518 1.0501 38725TIP3 H172749 0.694 5.396 12.291 2.8375 -2.1231 -2.0550 38725TIP3 H272750 0.794 5.423 12.402 0.8217 -2.5872 -0.0527 38726TIP3 OH272751 0.569 1.802 11.735 -0.0635 0.1010 0.1337 38726TIP3 H172752 0.497 1.796 11.672 0.3577 -2.6491 -0.1884 38726TIP3 H272753 0.529 1.843 11.812 -1.4034 0.5877 -0.7854 38727TIP3 OH272754 6.117 0.066 9.675 0.5614 0.2659 -0.1573 38727TIP3 H172755 6.128 0.057 9.580 0.1717 1.5345 -0.3486 38727TIP3 H272756 6.205 0.087 9.707 1.3275 -3.0499 0.2049 38728TIP3 OH272757 10.539 7.874 11.809 -0.2484 -0.1930 -0.4130 38728TIP3 H172758 10.503 7.801 11.858 -0.5224 -0.5924 -1.1972 38728TIP3 H272759 10.524 7.951 11.865 2.4365 -1.0316 1.6719 38729TIP3 OH272760 7.036 5.468 4.087 0.1675 -0.0992 0.1761 38729TIP3 H172761 7.125 5.437 4.106 0.5760 0.3672 -0.8742 38729TIP3 H272762 7.007 5.509 4.169 0.9489 -0.1815 0.5046 38730TIP3 OH272763 3.789 5.608 1.007 0.1733 0.0119 -0.0397 38730TIP3 H172764 3.859 5.584 0.947 0.6422 -2.6611 1.3853 38730TIP3 H272765 3.755 5.690 0.973 2.3326 0.1332 -2.2109 38731TIP3 OH272766 11.464 8.870 11.294 -0.5558 -0.5677 -0.0242 38731TIP3 H172767 11.498 8.785 11.324 0.8467 0.1685 0.5626 38731TIP3 H272768 11.513 8.888 11.214 3.6611 2.3303 2.8249 38732TIP3 OH272769 9.423 2.782 11.298 -0.0952 -0.3752 -0.1449 38732TIP3 H172770 9.511 2.772 11.335 1.0295 -1.0020 -2.7334 38732TIP3 H272771 9.435 2.842 11.225 -1.5953 -1.3265 -1.2272 38733TIP3 OH272772 4.284 10.148 13.029 0.3910 0.1213 -0.3273 38733TIP3 H172773 4.273 10.115 13.118 0.2513 -0.4592 -0.5508 38733TIP3 H272774 4.238 10.232 13.028 0.2406 0.0445 0.1035 38734TIP3 OH272775 4.624 2.815 10.061 0.5326 -0.6466 -0.4351 38734TIP3 H172776 4.583 2.763 10.131 0.7725 -1.8351 -1.1456 38734TIP3 H272777 4.632 2.903 10.098 -4.0445 0.1277 -0.7316 38735TIP3 OH272778 6.763 1.886 4.468 0.6074 -0.8124 -0.5309 38735TIP3 H172779 6.763 1.913 4.559 -0.3865 0.3288 -0.8479 38735TIP3 H272780 6.707 1.809 4.465 -1.1293 0.3929 -0.4880 38736TIP3 OH272781 4.954 2.348 8.760 -0.5144 0.2171 0.1959 38736TIP3 H172782 5.002 2.405 8.820 -0.3676 -0.4580 0.7399 38736TIP3 H272783 4.863 2.376 8.767 -0.2663 1.2436 -0.5407 38737TIP3 OH272784 5.865 4.418 1.074 0.0917 -0.0639 0.4003 38737TIP3 H172785 5.807 4.410 1.150 0.3283 2.0338 0.8680 38737TIP3 H272786 5.953 4.407 1.109 0.2373 1.4093 0.5821 38738TIP3 OH272787 2.093 7.051 1.847 -0.1253 -0.0203 -0.5774 38738TIP3 H172788 2.045 6.970 1.861 -0.8252 0.4251 -0.3691 38738TIP3 H272789 2.100 7.091 1.934 0.0857 0.2150 -0.6983 38739TIP3 OH272790 7.462 0.365 12.115 0.5014 -0.0463 0.0865 38739TIP3 H172791 7.473 0.460 12.108 -0.1631 0.1781 1.5706 38739TIP3 H272792 7.377 0.348 12.076 -0.4795 0.3511 1.9099 38740TIP3 OH272793 8.007 2.379 1.313 -0.0060 -0.2026 -0.1224 38740TIP3 H172794 7.956 2.392 1.393 -1.2902 0.5444 -1.0157 38740TIP3 H272795 8.091 2.422 1.330 -0.3894 0.2193 0.7105 38741TIP3 OH272796 6.600 10.075 9.579 0.3928 -0.3719 -0.4141 38741TIP3 H172797 6.564 10.156 9.542 -0.5184 -0.6210 -0.0930 38741TIP3 H272798 6.608 10.093 9.673 1.1710 -0.3015 -0.4889 38742TIP3 OH272799 9.703 11.250 10.197 0.5809 -0.0660 -0.4183 38742TIP3 H172800 9.777 11.190 10.183 1.6986 0.5887 2.1274 38742TIP3 H272801 9.634 11.194 10.233 0.0748 -0.5208 -1.9979 38743TIP3 OH272802 8.115 0.163 2.322 -0.1076 -0.5315 0.1172 38743TIP3 H172803 8.111 0.239 2.381 -2.0459 -0.0884 -0.5171 38743TIP3 H272804 8.099 0.199 2.235 0.1127 -1.5249 -0.3459 38744TIP3 OH272805 3.362 5.782 0.497 0.5820 0.9613 -0.4831 38744TIP3 H172806 3.319 5.865 0.476 -1.7582 0.9411 3.2107 38744TIP3 H272807 3.292 5.717 0.492 1.5085 -0.1324 0.2164 38745TIP3 OH272808 1.068 11.119 4.792 0.1433 -0.2508 0.5758 38745TIP3 H172809 1.028 11.163 4.867 -0.0232 0.7461 -0.0732 38745TIP3 H272810 1.115 11.045 4.830 -0.0812 0.1306 1.6423 38746TIP3 OH272811 10.891 3.191 9.308 -0.1514 0.2335 -0.3246 38746TIP3 H172812 10.880 3.103 9.346 0.1381 0.5266 0.4516 38746TIP3 H272813 10.986 3.204 9.306 -0.2208 1.3371 1.5026 38747TIP3 OH272814 6.997 11.079 10.902 -0.7506 -0.8370 0.0131 38747TIP3 H172815 6.986 11.171 10.925 2.0560 -0.0069 -1.4864 38747TIP3 H272816 6.912 11.040 10.919 -1.4270 1.5242 2.8135 38748TIP3 OH272817 10.345 3.839 10.758 0.2410 -0.2676 -0.1221 38748TIP3 H172818 10.268 3.785 10.775 0.9860 -2.3167 -2.6131 38748TIP3 H272819 10.402 3.825 10.834 -0.9600 -0.3155 0.8018 38749TIP3 OH272820 8.976 10.530 12.025 0.5215 0.0394 0.1173 38749TIP3 H172821 8.966 10.604 11.965 -1.9836 -0.3310 -0.0372 38749TIP3 H272822 8.950 10.566 12.110 1.5340 -0.1090 0.5023 38750TIP3 OH272823 11.518 2.679 2.665 -0.0907 0.4239 0.2207 38750TIP3 H172824 11.495 2.759 2.711 -0.6181 -0.1748 1.0328 38750TIP3 H272825 11.476 2.687 2.579 -2.6321 -0.2032 1.3114 38751TIP3 OH272826 2.086 1.642 0.457 0.6985 -0.1241 -0.1748 38751TIP3 H172827 2.024 1.633 0.384 -0.4326 -2.1905 0.9514 38751TIP3 H272828 2.033 1.674 0.530 1.6108 0.9714 0.0214 38752TIP3 OH272829 8.191 3.204 12.119 0.2140 -0.0971 -0.2656 38752TIP3 H172830 8.119 3.208 12.182 0.9244 -0.3769 0.5812 38752TIP3 H272831 8.157 3.249 12.042 -0.6194 0.4106 0.3727 38753TIP3 OH272832 6.420 3.143 0.220 -0.0524 0.3745 -0.4794 38753TIP3 H172833 6.435 3.069 0.280 -0.7868 -1.4099 -2.3705 38753TIP3 H272834 6.324 3.151 0.216 0.0206 1.6736 -0.0700 38754TIP3 OH272835 9.681 10.464 8.872 0.1691 -0.2839 0.5212 38754TIP3 H172836 9.702 10.373 8.893 -0.1788 -0.2654 0.9578 38754TIP3 H272837 9.605 10.458 8.813 0.8722 -0.3178 -0.3995 38755TIP3 OH272838 3.503 2.233 4.246 -0.1418 0.5101 -0.0925 38755TIP3 H172839 3.540 2.321 4.234 -1.3922 1.3267 1.5070 38755TIP3 H272840 3.576 2.174 4.230 0.6818 1.8167 -1.4563 38756TIP3 OH272841 2.216 2.401 9.087 -0.1143 0.0128 1.0241 38756TIP3 H172842 2.152 2.356 9.031 1.5032 1.2932 -2.1259 38756TIP3 H272843 2.176 2.487 9.104 -0.6463 -0.4090 1.9344 38757TIP3 OH272844 11.428 0.764 9.182 0.4405 -0.1748 -0.3655 38757TIP3 H172845 11.342 0.736 9.152 -0.0371 0.1959 0.6277 38757TIP3 H272846 11.463 0.816 9.109 0.7861 -2.1674 -1.6952 38758TIP3 OH272847 3.088 11.579 12.072 0.1396 -0.3973 0.0222 38758TIP3 H172848 3.104 11.489 12.100 -1.3404 -1.1824 -1.4839 38758TIP3 H272849 2.997 11.579 12.044 0.8231 0.8939 -2.4671 38759TIP3 OH272850 9.628 8.102 8.825 -0.6377 0.5057 0.2272 38759TIP3 H172851 9.613 8.008 8.819 -1.2449 0.6731 -3.2125 38759TIP3 H272852 9.582 8.129 8.904 0.9875 -2.2433 2.3043 38760TIP3 OH272853 4.708 0.665 8.555 0.3222 0.8605 -0.1845 38760TIP3 H172854 4.778 0.726 8.578 0.7699 0.2069 0.2166 38760TIP3 H272855 4.711 0.599 8.623 0.7086 -0.3305 -1.3139 38761TIP3 OH272856 1.625 3.920 13.058 -0.0229 0.3532 -0.0111 38761TIP3 H172857 1.612 3.980 13.132 0.0491 1.4491 -0.8586 38761TIP3 H272858 1.559 3.852 13.071 -0.2849 0.7572 0.8442 38762TIP3 OH272859 4.266 4.547 1.110 -0.3796 0.4392 -0.0259 38762TIP3 H172860 4.265 4.475 1.047 0.9856 -0.2608 0.7014 38762TIP3 H272861 4.348 4.594 1.092 0.0291 0.2348 1.1978 38763TIP3 OH272862 9.415 7.688 3.459 -0.8630 -0.1685 0.3911 38763TIP3 H172863 9.441 7.741 3.534 -0.9929 0.9542 -0.3355 38763TIP3 H272864 9.437 7.741 3.383 -2.6751 -0.3500 -0.3275 38764TIP3 OH272865 8.666 9.695 4.325 -0.2945 -0.5234 -0.2422 38764TIP3 H172866 8.671 9.619 4.267 0.1460 0.1766 -1.1580 38764TIP3 H272867 8.710 9.668 4.405 -0.5813 -1.3934 -0.3680 38765TIP3 OH272868 9.541 11.711 0.501 -0.6022 0.0138 0.1202 38765TIP3 H172869 9.512 11.739 0.414 -0.3599 -0.8350 -0.2497 38765TIP3 H272870 9.570 11.620 0.488 -0.8556 -0.2239 1.1513 38766TIP3 OH272871 5.188 2.155 10.850 -0.4044 -0.3337 -0.1154 38766TIP3 H172872 5.257 2.125 10.910 0.0097 1.8162 0.5806 38766TIP3 H272873 5.174 2.081 10.791 1.4410 -1.3822 0.6523 38767TIP3 OH272874 8.649 2.032 3.377 -0.3808 0.3898 0.2173 38767TIP3 H172875 8.667 1.943 3.406 1.2190 0.5417 -0.1785 38767TIP3 H272876 8.557 2.031 3.351 0.1554 -1.8358 -2.0836 38768TIP3 OH272877 4.723 8.322 11.331 0.1649 -0.3185 0.3303 38768TIP3 H172878 4.715 8.394 11.268 0.0812 -0.3093 0.3520 38768TIP3 H272879 4.798 8.346 11.386 -0.5014 0.2537 0.9978 38769TIP3 OH272880 7.390 11.691 12.759 -0.6301 0.1051 0.2777 38769TIP3 H172881 7.426 11.776 12.733 0.3929 -0.5352 -0.4329 38769TIP3 H272882 7.345 11.659 12.681 -0.0991 -0.4801 0.2047 38770TIP3 OH272883 8.832 5.391 12.228 0.3482 -0.5578 -0.2354 38770TIP3 H172884 8.790 5.321 12.177 -2.8128 0.5979 0.5475 38770TIP3 H272885 8.844 5.462 12.166 -1.2145 -0.0354 0.0122 38771TIP3 OH272886 8.449 4.249 12.707 -0.6038 0.2409 -0.4819 38771TIP3 H172887 8.389 4.192 12.660 -0.8498 1.0155 -1.1404 38771TIP3 H272888 8.533 4.203 12.707 -1.2095 -0.9334 0.6004 38772TIP3 OH272889 3.848 6.769 10.681 -0.0187 -0.4587 -0.1345 38772TIP3 H172890 3.933 6.774 10.725 -0.2063 1.6511 0.1249 38772TIP3 H272891 3.796 6.713 10.738 0.7004 -0.3548 0.6609 38773TIP3 OH272892 0.759 5.862 3.059 0.7779 0.1353 -0.0483 38773TIP3 H172893 0.781 5.780 3.102 2.2106 0.5404 0.0207 38773TIP3 H272894 0.666 5.852 3.036 0.5517 -0.9373 1.1897 38774TIP3 OH272895 9.840 3.972 8.262 0.8227 -0.2149 0.4604 38774TIP3 H172896 9.809 3.891 8.302 0.9604 -0.1110 0.7805 38774TIP3 H272897 9.768 4.000 8.205 0.4963 -0.1999 0.8795 38775TIP3 OH272898 4.871 3.564 12.694 -0.3882 0.5192 -0.5522 38775TIP3 H172899 4.902 3.615 12.769 1.0486 0.3089 -0.9889 38775TIP3 H272900 4.931 3.490 12.688 -2.6602 -1.5408 0.3210 38776TIP3 OH272901 6.828 11.500 4.581 0.0329 0.0900 0.3584 38776TIP3 H172902 6.910 11.538 4.551 -1.1562 2.2623 -0.3652 38776TIP3 H272903 6.851 11.455 4.663 1.7851 1.3878 0.6451 38777TIP3 OH272904 1.019 10.761 3.124 -0.0263 -0.2246 -0.2045 38777TIP3 H172905 1.013 10.690 3.188 -1.8870 -0.0926 -0.1743 38777TIP3 H272906 1.009 10.841 3.177 0.7019 0.0064 -0.4048 38778TIP3 OH272907 2.955 8.421 12.483 -0.2021 -0.2387 -0.3907 38778TIP3 H172908 2.865 8.416 12.452 -0.3638 0.6318 -0.0628 38778TIP3 H272909 3.008 8.407 12.405 -0.6094 -1.4386 -0.4735 38779TIP3 OH272910 10.337 11.227 2.690 -0.2381 0.2471 -0.6216 38779TIP3 H172911 10.261 11.278 2.661 -0.9999 -1.4843 -1.8339 38779TIP3 H272912 10.399 11.231 2.618 0.9179 1.6883 0.3811 38780TIP3 OH272913 2.102 11.669 10.700 -0.1502 0.4511 0.0054 38780TIP3 H172914 2.166 11.624 10.755 0.0616 -0.4649 -0.9340 38780TIP3 H272915 2.144 11.673 10.614 -1.1289 0.3206 -0.4952 38781TIP3 OH272916 2.743 3.006 13.204 0.0555 0.8582 0.2857 38781TIP3 H172917 2.809 2.965 13.148 0.9192 1.8986 0.5037 38781TIP3 H272918 2.749 3.100 13.184 -1.3603 0.9739 0.3232 38782TIP3 OH272919 6.839 10.217 11.562 -0.1910 -0.5403 0.1466 38782TIP3 H172920 6.802 10.292 11.516 0.9856 1.9623 2.9719 38782TIP3 H272921 6.767 10.185 11.617 0.2847 1.1383 1.8715 38783TIP3 OH272922 4.865 7.170 9.312 -0.0773 -0.5574 -0.2954 38783TIP3 H172923 4.955 7.198 9.328 0.4193 -1.9190 -0.5275 38783TIP3 H272924 4.820 7.248 9.282 0.8109 0.3418 0.6335 38784TIP3 OH272925 2.032 9.040 9.109 0.3801 -0.2140 0.4930 38784TIP3 H172926 2.093 9.108 9.082 -0.9460 0.6453 -0.4290 38784TIP3 H272927 1.967 9.036 9.039 -1.0432 -0.5777 1.7734 38785TIP3 OH272928 1.084 0.946 12.596 -0.1473 0.2280 -0.2149 38785TIP3 H172929 1.107 1.035 12.621 -2.0212 0.5482 0.5901 38785TIP3 H272930 1.022 0.917 12.664 -1.6628 -0.6733 -1.8790 38786TIP3 OH272931 2.694 6.050 1.566 0.0889 0.6038 -0.3018 38786TIP3 H172932 2.781 6.010 1.572 -1.0474 -2.2191 -1.0816 38786TIP3 H272933 2.690 6.084 1.476 -0.2171 -0.9114 -0.8866 38787TIP3 OH272934 11.571 9.564 1.063 0.0529 0.4693 -0.1919 38787TIP3 H172935 11.562 9.484 1.115 -3.1138 2.3961 2.6570 38787TIP3 H272936 11.482 9.586 1.036 1.0194 2.2395 -2.2971 38788TIP3 OH272937 11.478 8.416 3.897 -0.0356 0.2810 0.4878 38788TIP3 H172938 11.461 8.335 3.850 -3.3509 1.5212 -0.7082 38788TIP3 H272939 11.481 8.389 3.989 -1.1073 -1.2355 0.1262 38789TIP3 OH272940 4.361 -0.016 10.097 0.2019 -0.1945 -0.5974 38789TIP3 H172941 4.349 -0.057 10.011 -1.8420 -0.8460 -0.0455 38789TIP3 H272942 4.339 0.077 10.082 0.0362 -0.2703 -0.8313 38790TIP3 OH272943 9.352 4.663 3.355 0.3667 -0.5201 0.0540 38790TIP3 H172944 9.358 4.567 3.350 -1.2293 -0.6307 -0.3136 38790TIP3 H272945 9.259 4.681 3.345 0.3840 0.9801 2.1149 38791TIP3 OH272946 4.718 3.497 11.813 -0.0212 -0.1214 0.1368 38791TIP3 H172947 4.751 3.532 11.730 0.0152 -0.1331 0.1464 38791TIP3 H272948 4.728 3.403 11.805 1.9597 -0.0248 0.9760 38792TIP3 OH272949 8.423 5.368 3.956 0.0472 -0.2160 0.4001 38792TIP3 H172950 8.443 5.442 4.013 0.3501 0.2062 -0.2334 38792TIP3 H272951 8.408 5.408 3.870 0.4809 -0.9144 -0.0108 38793TIP3 OH272952 0.442 4.422 12.263 -0.2037 0.5672 -0.2401 38793TIP3 H172953 0.354 4.458 12.273 0.5121 2.3487 -0.0357 38793TIP3 H272954 0.437 4.369 12.184 -1.4108 0.7603 -0.3168 38794TIP3 OH272955 4.601 10.312 4.356 0.9109 0.4698 -0.4643 38794TIP3 H172956 4.520 10.268 4.330 0.1932 1.6212 -0.2444 38794TIP3 H272957 4.668 10.273 4.300 0.4451 -1.3782 0.1966 38795TIP3 OH272958 7.177 6.288 12.615 -0.2377 -0.1351 0.0772 38795TIP3 H172959 7.121 6.329 12.681 -1.3726 -2.6310 0.8243 38795TIP3 H272960 7.115 6.251 12.551 0.7664 0.5111 -1.3178 38796TIP3 OH272961 7.688 2.578 11.210 -0.5936 0.0770 0.4333 38796TIP3 H172962 7.683 2.495 11.258 0.7888 -0.0941 0.3211 38796TIP3 H272963 7.598 2.594 11.180 -1.0522 -0.9118 1.2337 38797TIP3 OH272964 9.367 0.236 12.834 0.0837 -0.7434 0.1163 38797TIP3 H172965 9.376 0.328 12.859 1.3360 -0.5336 -0.9725 38797TIP3 H272966 9.275 0.227 12.809 0.0097 0.2810 -0.0175 38798TIP3 OH272967 8.517 9.641 12.735 0.0008 -0.1436 -0.1408 38798TIP3 H172968 8.595 9.695 12.743 -0.4209 0.4256 0.2761 38798TIP3 H272969 8.538 9.561 12.782 0.9485 -0.7235 -1.4960 38799TIP3 OH272970 8.264 5.653 2.594 -0.0098 0.5102 0.0984 38799TIP3 H172971 8.221 5.594 2.532 -0.4318 0.0067 0.8519 38799TIP3 H272972 8.272 5.601 2.674 1.0441 0.9572 0.2942 38800TIP3 OH272973 5.308 9.639 3.146 0.7040 0.9644 -0.1617 38800TIP3 H172974 5.386 9.686 3.172 1.0386 -0.6720 2.0517 38800TIP3 H272975 5.293 9.576 3.216 -1.7307 0.1870 -1.2660 38801TIP3 OH272976 5.035 6.409 10.233 -0.4198 -0.4478 0.0921 38801TIP3 H172977 5.007 6.418 10.324 2.4696 -1.4887 1.2083 38801TIP3 H272978 5.063 6.497 10.207 1.3000 -0.6019 1.2299 38802TIP3 OH272979 1.846 0.506 3.079 0.1761 -0.5850 0.2799 38802TIP3 H172980 1.752 0.496 3.061 0.3701 1.7443 -2.9129 38802TIP3 H272981 1.851 0.570 3.150 -0.6863 0.2576 -0.3923 38803TIP3 OH272982 11.781 11.419 4.969 -0.4043 0.0167 1.1224 38803TIP3 H172983 11.867 11.415 4.928 -1.3092 -0.1297 -0.8381 38803TIP3 H272984 11.759 11.328 4.989 -0.7817 -0.1214 0.1199 38804TIP3 OH272985 5.956 3.696 4.268 -0.3494 -0.6368 -0.3311 38804TIP3 H172986 6.028 3.685 4.206 1.0149 -0.9516 1.2259 38804TIP3 H272987 5.996 3.740 4.343 -1.8037 -0.7728 0.5686 38805TIP3 OH272988 0.057 1.647 4.098 -0.2977 -0.3863 -0.0781 38805TIP3 H172989 0.031 1.561 4.063 -0.0328 -0.4901 -0.0184 38805TIP3 H272990 -0.026 1.687 4.126 -0.2139 -1.5061 1.9212 38806TIP3 OH272991 4.150 4.142 11.922 -0.3924 -0.3490 0.0955 38806TIP3 H172992 4.199 4.191 11.856 -1.0180 -0.8725 -0.7787 38806TIP3 H272993 4.188 4.170 12.006 0.7380 -0.0198 -0.4999 38807TIP3 OH272994 0.896 7.060 0.357 0.4756 -0.4111 0.4440 38807TIP3 H172995 0.988 7.057 0.383 0.4798 -1.1615 0.3652 38807TIP3 H272996 0.882 6.978 0.308 -0.5551 -0.9297 1.5600 38808TIP3 OH272997 10.503 8.797 8.630 0.0862 -0.1621 -0.2308 38808TIP3 H172998 10.455 8.879 8.618 -0.3252 -0.3694 -0.0347 38808TIP3 H272999 10.464 8.757 8.708 1.4860 0.3080 0.7488 38809TIP3 OH273000 3.058 6.140 12.908 -0.0971 -0.1316 0.1646 38809TIP3 H173001 3.023 6.212 12.856 -2.9199 0.1839 2.2680 38809TIP3 H273002 2.982 6.087 12.930 1.2319 -1.2834 2.3425 38810TIP3 OH273003 0.266 9.629 11.471 -0.4372 0.2324 -0.8409 38810TIP3 H173004 0.257 9.534 11.463 1.1297 0.0204 -0.4588 38810TIP3 H273005 0.289 9.659 11.383 0.5733 0.0418 -0.6532 38811TIP3 OH273006 9.437 0.224 3.916 -0.3603 -0.0044 0.1405 38811TIP3 H173007 9.420 0.129 3.916 2.3961 -0.5961 -0.4847 38811TIP3 H273008 9.485 0.240 3.835 0.2441 1.7258 0.8008 38812TIP3 OH273009 10.347 7.247 9.499 0.2527 0.5509 -0.1368 38812TIP3 H173010 10.301 7.323 9.462 1.0987 1.0311 -0.2245 38812TIP3 H273011 10.424 7.284 9.543 0.6068 -0.2422 -0.0667 38813TIP3 OH273012 8.160 5.594 7.952 0.6346 -0.4267 -0.3541 38813TIP3 H173013 8.142 5.526 8.016 0.1076 2.6193 3.1155 38813TIP3 H273014 8.250 5.579 7.925 0.8776 -1.8825 1.1413 38814TIP3 OH273015 9.561 10.829 4.097 0.3501 -0.0072 -0.1246 38814TIP3 H173016 9.591 10.854 4.010 0.6690 -0.6603 -0.2010 38814TIP3 H273017 9.472 10.864 4.102 -0.5776 -1.9811 -1.6015 38815TIP3 OH273018 3.699 0.115 2.616 0.1430 0.2767 0.5834 38815TIP3 H173019 3.665 0.204 2.603 -2.2641 -0.6037 0.4868 38815TIP3 H273020 3.693 0.074 2.530 -0.0016 -0.3765 0.9005 38816TIP3 OH273021 8.922 8.980 0.568 0.2946 0.1203 -0.3734 38816TIP3 H173022 8.871 8.936 0.500 0.5107 1.8072 -1.6991 38816TIP3 H273023 8.862 8.988 0.642 -1.5270 2.1725 -1.9385 38817TIP3 OH273024 1.959 0.135 12.832 -0.1246 -0.5776 -0.4455 38817TIP3 H173025 1.981 0.100 12.746 -0.7935 0.3334 -1.0125 38817TIP3 H273026 1.863 0.145 12.831 0.0610 1.6982 -0.5244 38818TIP3 OH273027 2.165 5.383 1.576 -0.3505 -0.0781 0.2546 38818TIP3 H173028 2.154 5.405 1.483 1.4983 -0.9873 -0.2283 38818TIP3 H273029 2.076 5.372 1.609 -1.1842 2.8611 -0.7254 38819TIP3 OH273030 6.823 1.296 12.144 0.2864 -0.6366 -0.0470 38819TIP3 H173031 6.899 1.291 12.201 0.3416 0.7948 0.0315 38819TIP3 H273032 6.750 1.267 12.198 0.7106 -1.7418 -0.0387 38820TIP3 OH273033 3.010 6.454 1.551 -0.1128 -0.4119 -0.6176 38820TIP3 H173034 3.008 6.503 1.633 0.9003 -0.8522 -0.3059 38820TIP3 H273035 3.046 6.369 1.575 -0.4975 -0.8088 -1.3991 38821TIP3 OH273036 10.650 1.320 2.696 0.5082 0.0847 -0.1458 38821TIP3 H173037 10.593 1.254 2.655 -0.1270 0.6599 -0.1939 38821TIP3 H273038 10.639 1.398 2.642 -1.4791 1.3237 1.9382 38822TIP3 OH273039 6.868 2.895 0.848 0.1556 0.1531 0.3470 38822TIP3 H173040 6.791 2.890 0.906 -1.0762 -0.7887 -1.2978 38822TIP3 H273041 6.848 2.836 0.776 3.0141 -1.1017 0.4788 38823TIP3 OH273042 10.277 4.964 0.457 -0.5156 0.2885 0.2387 38823TIP3 H173043 10.282 4.939 0.549 -1.0424 1.4993 0.6191 38823TIP3 H273044 10.289 4.882 0.409 -1.4021 -0.5646 1.3973 38824TIP3 OH273045 2.320 9.069 1.059 -0.4063 -0.1495 0.2532 38824TIP3 H173046 2.278 9.132 1.000 -0.2648 0.7520 1.0967 38824TIP3 H273047 2.268 8.989 1.049 -2.1930 0.8530 1.0453 38825TIP3 OH273048 5.270 3.309 4.321 -0.0094 -0.2671 -0.1581 38825TIP3 H173049 5.288 3.238 4.259 0.4671 0.5676 -1.0206 38825TIP3 H273050 5.299 3.388 4.275 0.3711 0.3862 1.1467 38826TIP3 OH273051 7.635 11.715 2.330 -0.4233 -0.1200 0.6421 38826TIP3 H173052 7.651 11.647 2.265 0.0388 -0.4469 1.0894 38826TIP3 H273053 7.544 11.702 2.357 0.0995 -1.5547 1.8435 38827TIP3 OH273054 5.868 0.137 1.596 -0.2875 -0.2828 -0.0059 38827TIP3 H173055 5.897 0.224 1.623 -2.2355 0.6973 -0.8789 38827TIP3 H273056 5.773 0.139 1.606 -0.3536 -2.4566 0.3050 38828TIP3 OH273057 11.134 2.827 12.915 0.5873 -0.0572 -0.0241 38828TIP3 H173058 11.079 2.820 12.837 0.0638 0.4168 0.2969 38828TIP3 H273059 11.219 2.792 12.887 -0.0843 -1.5639 -0.3065 38829TIP3 OH273060 3.508 5.086 11.109 -0.2661 0.1973 -0.5018 38829TIP3 H173061 3.556 5.031 11.170 2.5995 2.4609 -0.5207 38829TIP3 H273062 3.465 5.152 11.164 -0.6232 0.1456 -0.7140 38830TIP3 OH273063 5.793 9.194 3.699 0.2866 -0.0700 -0.1792 38830TIP3 H173064 5.760 9.173 3.611 -1.2815 1.4737 -0.0141 38830TIP3 H273065 5.780 9.113 3.749 -1.5527 -0.1148 -0.6439 38831TIP3 OH273066 6.426 9.655 0.947 -0.2344 0.4839 -0.1283 38831TIP3 H173067 6.422 9.579 1.005 -0.4662 1.0108 0.5665 38831TIP3 H273068 6.358 9.714 0.980 0.8319 1.5845 0.2200 38832TIP3 OH273069 11.232 4.837 9.590 0.0081 -0.6737 1.0170 38832TIP3 H173070 11.301 4.792 9.543 0.1685 -1.2623 1.7923 38832TIP3 H273071 11.213 4.780 9.665 -0.4255 0.0968 1.5064 38833TIP3 OH273072 4.272 8.069 0.055 0.0892 0.1949 -0.6965 38833TIP3 H173073 4.285 8.145 -0.002 -2.0723 0.8206 -0.4531 38833TIP3 H273074 4.312 7.996 0.007 0.2238 1.0806 -2.0039 38834TIP3 OH273075 1.879 5.405 4.656 -0.0203 -0.1852 -0.6382 38834TIP3 H173076 1.789 5.381 4.680 0.4186 -0.7096 0.5448 38834TIP3 H273077 1.929 5.395 4.737 0.8548 1.4437 -0.9377 38835TIP3 OH273078 9.830 2.380 1.839 -0.4356 -0.4895 -0.3594 38835TIP3 H173079 9.828 2.475 1.852 0.0347 -0.7035 1.6457 38835TIP3 H273080 9.838 2.369 1.745 0.2657 1.4819 -0.5839 38836TIP3 OH273081 0.896 11.248 4.995 0.2387 -0.1277 0.2195 38836TIP3 H173082 0.803 11.263 5.011 -0.3576 -0.4563 -2.5494 38836TIP3 H273083 0.932 11.336 4.981 -0.3155 -0.1458 -1.6207 38837TIP3 OH273084 7.569 7.306 3.945 0.1829 0.2384 -0.2460 38837TIP3 H173085 7.559 7.396 3.976 0.9655 0.7417 -1.3948 38837TIP3 H273086 7.479 7.275 3.930 -0.0338 1.3412 -1.2722 38838TIP3 OH273087 10.506 8.454 0.375 -0.2274 -0.3336 -0.0930 38838TIP3 H173088 10.561 8.522 0.335 0.0151 -0.3509 0.1983 38838TIP3 H273089 10.473 8.402 0.302 -1.6397 0.9925 -0.4381 38839TIP3 OH273090 0.982 1.465 9.324 -0.1246 0.0661 0.2387 38839TIP3 H173091 0.967 1.409 9.248 1.9012 -1.1157 0.6250 38839TIP3 H273092 1.073 1.493 9.316 0.7686 -1.5518 3.0624 38840TIP3 OH273093 4.021 11.346 2.059 0.1985 0.6148 -0.3123 38840TIP3 H173094 4.041 11.274 2.000 1.3175 1.0205 -0.4495 38840TIP3 H273095 4.105 11.390 2.073 -0.3180 1.4085 0.4093 38841TIP3 OH273096 9.681 9.417 11.282 -0.4605 -0.7093 -0.6201 38841TIP3 H173097 9.696 9.371 11.365 2.0498 0.2730 -0.4435 38841TIP3 H273098 9.663 9.347 11.219 1.7481 -1.8535 -0.0627 38842TIP3 OH273099 11.365 3.903 13.205 -0.2976 -0.1065 -0.9159 38842TIP3 H173100 11.318 3.909 13.122 -0.1486 -1.5788 -1.1284 38842TIP3 H273101 11.398 3.813 13.208 0.1017 0.0615 0.5226 38843TIP3 OH273102 8.819 5.679 9.631 -0.2321 0.4908 0.0810 38843TIP3 H173103 8.730 5.697 9.601 0.4690 2.1333 -1.2074 38843TIP3 H273104 8.844 5.599 9.586 -1.4086 -0.6138 1.3190 38844TIP3 OH273105 0.161 9.215 11.756 -0.1103 0.3038 0.3904 38844TIP3 H173106 0.133 9.210 11.664 0.6236 0.5979 0.1426 38844TIP3 H273107 0.155 9.308 11.777 -1.2393 0.1227 0.9651 38845TIP3 OH273108 10.263 4.360 3.223 -0.1566 0.3812 -0.1940 38845TIP3 H173109 10.225 4.287 3.273 2.6090 -2.7568 -2.2332 38845TIP3 H273110 10.307 4.414 3.288 0.4999 -1.6628 1.1665 38846TIP3 OH273111 4.892 11.416 4.301 0.0492 -0.9032 -0.3883 38846TIP3 H173112 4.929 11.434 4.214 -3.2095 0.7175 -1.5910 38846TIP3 H273113 4.933 11.480 4.359 -1.1512 1.2613 -1.7956 38847TIP3 OH273114 10.602 9.183 2.592 -0.3800 0.5458 0.1307 38847TIP3 H173115 10.525 9.130 2.572 0.9433 -1.3388 -0.3853 38847TIP3 H273116 10.645 9.137 2.664 0.8666 0.8374 -0.3837 38848TIP3 OH273117 1.553 4.390 12.343 0.1393 -0.0474 -0.2318 38848TIP3 H173118 1.508 4.317 12.301 -2.0405 -0.2844 2.2411 38848TIP3 H273119 1.609 4.349 12.408 -0.2387 0.4187 0.3977 38849TIP3 OH273120 10.690 1.524 2.493 -0.1569 -0.2668 0.5805 38849TIP3 H173121 10.638 1.582 2.437 1.8853 0.6152 -0.4950 38849TIP3 H273122 10.742 1.472 2.432 -0.9125 -2.3241 1.5767 38850TIP3 OH273123 4.314 4.955 3.445 0.3782 0.5351 -0.4367 38850TIP3 H173124 4.224 4.947 3.476 0.2006 -1.0368 -1.2622 38850TIP3 H273125 4.313 5.032 3.388 -0.4988 0.4192 -0.5959 38851TIP3 OH273126 4.028 9.656 2.898 0.6906 -0.0654 0.0805 38851TIP3 H173127 4.004 9.684 2.987 -0.0807 1.7647 -0.6538 38851TIP3 H273128 3.983 9.572 2.887 -1.3733 0.9113 0.5441 38852TIP3 OH273129 2.395 3.682 2.121 -0.6606 -0.2360 -0.1917 38852TIP3 H173130 2.428 3.744 2.056 -1.3421 -0.8469 -1.1428 38852TIP3 H273131 2.301 3.680 2.106 -0.8278 -0.4217 0.8025 38853TIP3 OH273132 7.600 3.950 2.061 -0.3630 -0.0897 -0.5753 38853TIP3 H173133 7.562 3.874 2.106 0.4399 -0.1310 0.0495 38853TIP3 H273134 7.531 3.979 2.002 -1.3377 -0.2224 0.4666 38854TIP3 OH273135 8.730 0.789 12.262 0.4120 0.7604 -0.0027 38854TIP3 H173136 8.820 0.794 12.229 1.2847 1.1620 2.2297 38854TIP3 H273137 8.699 0.703 12.233 2.3285 -0.3333 0.9247 38855TIP3 OH273138 0.671 10.565 1.264 0.0396 -0.7168 0.2114 38855TIP3 H173139 0.637 10.624 1.331 -1.1828 -1.6153 0.4341 38855TIP3 H273140 0.607 10.571 1.192 -0.6975 -2.4745 0.6473 38856TIP3 OH273141 7.800 2.099 1.670 0.2240 0.3133 0.8694 38856TIP3 H173142 7.708 2.073 1.669 0.2371 0.2379 -0.5577 38856TIP3 H273143 7.845 2.031 1.620 0.6759 1.5624 -0.5008 38857TIP3 OH273144 5.820 3.327 2.553 0.1186 0.0927 0.2103 38857TIP3 H173145 5.911 3.331 2.522 -0.2056 -1.7947 -1.1849 38857TIP3 H273146 5.767 3.327 2.473 -0.9743 -1.1864 0.8894 38858TIP3 OH273147 8.966 9.007 3.600 -0.2400 0.4646 -0.0124 38858TIP3 H173148 9.028 9.070 3.637 -0.9530 1.1091 0.1065 38858TIP3 H273149 8.944 8.949 3.673 0.3383 0.1310 -0.0965 38859TIP3 OH273150 1.785 8.298 9.919 0.0224 -0.4061 0.0086 38859TIP3 H173151 1.690 8.297 9.914 0.0055 0.0091 0.1928 38859TIP3 H273152 1.809 8.389 9.900 0.2543 0.0696 2.3271 38860TIP3 OH273153 7.019 3.227 4.532 0.4213 -0.4065 0.4559 38860TIP3 H173154 7.100 3.260 4.494 -0.3682 0.3796 -0.6195 38860TIP3 H273155 7.040 3.140 4.563 0.9875 -1.3992 -2.4325 38861TIP3 OH273156 1.419 5.662 11.406 -0.5101 -0.1018 0.0717 38861TIP3 H173157 1.404 5.652 11.312 -2.3355 0.3393 0.2823 38861TIP3 H273158 1.422 5.756 11.420 0.0854 -0.1682 0.4246 38862TIP3 OH273159 3.861 3.414 2.450 -0.3535 0.0330 0.3857 38862TIP3 H173160 3.955 3.414 2.463 -0.2202 0.1215 -0.5361 38862TIP3 H273161 3.829 3.481 2.510 -0.1927 -2.0039 2.9417 38863TIP3 OH273162 2.309 4.672 10.026 -0.2388 -0.1120 -0.2734 38863TIP3 H173163 2.216 4.689 10.007 -0.4461 -0.5205 0.3543 38863TIP3 H273164 2.311 4.581 10.055 0.6504 -0.7338 -2.1217 38864TIP3 OH273165 4.561 11.454 0.566 0.2945 0.0396 -0.1981 38864TIP3 H173166 4.564 11.526 0.502 0.7888 -0.1359 -0.3721 38864TIP3 H273167 4.471 11.421 0.559 0.7555 -0.9641 -1.9135 38865TIP3 OH273168 7.947 3.953 8.829 0.2705 0.0016 -0.3508 38865TIP3 H173169 7.962 4.041 8.863 -1.3770 0.9089 -1.8117 38865TIP3 H273170 8.034 3.920 8.808 1.0052 0.8272 1.2265 38866TIP3 OH273171 2.501 9.926 8.317 -0.3449 0.7571 0.1289 38866TIP3 H173172 2.477 9.880 8.397 -0.4226 2.6257 1.2454 38866TIP3 H273173 2.498 10.019 8.341 2.4549 1.2982 -1.2106 38867TIP3 OH273174 2.559 6.824 9.143 0.2273 0.1908 -0.3031 38867TIP3 H173175 2.546 6.763 9.071 -0.7662 -0.2895 0.2619 38867TIP3 H273176 2.501 6.898 9.123 -0.1295 0.0096 0.0483 38868TIP3 OH273177 6.196 5.242 2.141 0.4098 -0.1473 -0.3330 38868TIP3 H173178 6.221 5.278 2.226 0.4760 -0.9930 0.0199 38868TIP3 H273179 6.142 5.166 2.163 1.0402 -0.8131 -1.0234 38869TIP3 OH273180 5.124 10.884 1.037 0.6749 -0.0432 0.0056 38869TIP3 H173181 5.030 10.865 1.024 0.3533 1.9097 -0.8542 38869TIP3 H273182 5.154 10.912 0.951 1.8445 0.2320 0.4966 38870TIP3 OH273183 10.323 4.323 13.076 -0.2160 0.1212 -0.2738 38870TIP3 H173184 10.260 4.395 13.079 -2.5966 -1.8511 0.6197 38870TIP3 H273185 10.296 4.264 13.147 1.6417 -1.6540 -0.9287 38871TIP3 OH273186 10.645 11.019 1.821 0.0239 0.5985 0.2194 38871TIP3 H173187 10.709 11.089 1.807 0.2851 0.4675 0.7200 38871TIP3 H273188 10.576 11.060 1.872 0.6138 0.2780 1.3151 38872TIP3 OH273189 7.830 8.292 3.139 0.1606 -0.4225 -0.7414 38872TIP3 H173190 7.878 8.366 3.102 0.7013 0.9042 2.2947 38872TIP3 H273191 7.880 8.215 3.113 2.3310 0.6915 -0.1257 38873TIP3 OH273192 3.236 9.502 12.381 -0.1162 -0.4066 0.4746 38873TIP3 H173193 3.209 9.479 12.470 -2.3705 -0.9699 -0.2685 38873TIP3 H273194 3.296 9.432 12.356 0.3998 -0.3452 1.4768 38874TIP3 OH273195 11.461 7.621 11.770 0.2103 -0.3837 0.4913 38874TIP3 H173196 11.464 7.715 11.789 0.5635 -0.0911 -0.9123 38874TIP3 H273197 11.552 7.592 11.781 0.5108 -0.1153 -1.1240 38875TIP3 OH273198 3.166 11.374 3.856 0.2023 0.0811 0.2844 38875TIP3 H173199 3.134 11.464 3.855 -0.4667 -0.1503 0.6948 38875TIP3 H273200 3.196 11.360 3.946 2.3942 0.5989 -0.2839 38876TIP3 OH273201 6.062 3.112 0.821 -0.0950 0.1575 0.4048 38876TIP3 H173202 6.140 3.060 0.842 0.0629 0.5415 0.7764 38876TIP3 H273203 6.066 3.187 0.879 -0.7373 0.1951 0.4135 38877TIP3 OH273204 7.166 10.779 1.799 -0.2327 0.3333 -0.0211 38877TIP3 H173205 7.180 10.834 1.723 0.8093 -0.7732 -0.6779 38877TIP3 H273206 7.129 10.698 1.764 -0.6966 0.1794 0.7829 38878TIP3 OH273207 2.677 10.027 10.300 0.3719 0.6162 0.4219 38878TIP3 H173208 2.637 9.973 10.231 2.0808 0.9090 -0.8688 38878TIP3 H273209 2.604 10.050 10.357 -1.0073 -0.1906 -0.9197 38879TIP3 OH273210 4.590 2.051 3.214 -0.9817 -0.6068 0.5579 38879TIP3 H173211 4.591 2.083 3.304 -3.7245 0.8835 0.1503 38879TIP3 H273212 4.512 1.997 3.209 -1.4730 0.2074 -1.1705 38880TIP3 OH273213 1.992 0.929 9.328 0.6575 -0.0904 -0.1690 38880TIP3 H173214 2.075 0.895 9.294 -0.0503 -1.5266 -0.5144 38880TIP3 H273215 1.943 0.955 9.250 1.8321 3.5597 0.0958 38881TIP3 OH273216 6.756 2.456 12.071 -0.1074 -0.3503 -0.1835 38881TIP3 H173217 6.715 2.543 12.073 -1.0773 -0.7867 -0.4423 38881TIP3 H273218 6.685 2.397 12.046 0.4020 -1.2988 0.5547 38882TIP3 OH273219 7.742 4.650 8.254 0.0847 -0.2761 -0.2795 38882TIP3 H173220 7.712 4.654 8.163 1.4972 2.8359 -0.7084 38882TIP3 H273221 7.663 4.667 8.306 -0.2297 0.7708 -1.0698 38883TIP3 OH273222 3.403 8.301 3.318 -0.1013 0.2843 -0.0067 38883TIP3 H173223 3.310 8.285 3.335 -0.2967 -0.6002 -1.6668 38883TIP3 H273224 3.448 8.229 3.360 -0.2943 -0.0965 -0.4488 38884TIP3 OH273225 11.169 0.255 12.858 0.0494 -0.2607 0.0179 38884TIP3 H173226 11.140 0.195 12.790 -0.7848 0.7863 -0.5832 38884TIP3 H273227 11.256 0.283 12.830 0.3210 -0.9514 0.1536 38885TIP3 OH273228 7.681 7.610 12.807 0.0051 0.1170 -0.4609 38885TIP3 H173229 7.649 7.670 12.874 -1.1038 -1.0734 0.1273 38885TIP3 H273230 7.688 7.526 12.852 -1.3745 -0.8641 -1.9622 38886TIP3 OH273231 8.879 0.734 10.112 -0.5063 -0.4639 0.1739 38886TIP3 H173232 8.869 0.791 10.188 -0.2718 -0.5028 0.2358 38886TIP3 H273233 8.871 0.645 10.147 -0.0722 -0.4933 0.2099 38887TIP3 OH273234 0.729 2.002 3.318 0.0715 -0.1175 0.0331 38887TIP3 H173235 0.675 2.078 3.342 -0.6258 -0.1935 -1.1766 38887TIP3 H273236 0.680 1.960 3.247 1.5987 -0.3650 -0.9088 38888TIP3 OH273237 5.946 10.897 10.769 -0.3914 -0.5879 0.2227 38888TIP3 H173238 5.997 10.864 10.695 -0.7847 0.9452 -0.7805 38888TIP3 H273239 5.914 10.983 10.739 -1.2231 -0.2930 1.8776 38889TIP3 OH273240 10.111 6.811 8.630 0.3472 -0.8125 0.8662 38889TIP3 H173241 10.096 6.728 8.584 2.0384 -0.1958 -0.9570 38889TIP3 H273242 10.050 6.873 8.590 0.7104 -0.6452 0.5665 38890TIP3 OH273243 6.418 6.182 10.463 -0.0523 0.2357 0.0767 38890TIP3 H173244 6.423 6.270 10.426 -0.0240 1.0063 1.8465 38890TIP3 H273245 6.401 6.126 10.387 -0.1132 1.7527 -1.0832 38891TIP3 OH273246 11.565 2.491 0.185 -0.2367 0.0778 -0.2712 38891TIP3 H173247 11.579 2.401 0.154 -0.0311 0.1079 -0.2660 38891TIP3 H273248 11.506 2.481 0.260 0.4461 -0.1365 0.2547 38892TIP3 OH273249 11.158 1.836 2.093 0.3140 0.0578 -0.1456 38892TIP3 H173250 11.162 1.759 2.149 0.5228 -0.0223 -0.2683 38892TIP3 H273251 11.069 1.836 2.058 0.0648 0.3178 0.4731 38893TIP3 OH273252 9.333 11.035 11.358 0.2160 0.2133 -0.4747 38893TIP3 H173253 9.378 11.081 11.430 -1.9994 -1.2311 2.0293 38893TIP3 H273254 9.369 10.947 11.361 -1.5857 -0.5382 0.5776 38894TIP3 OH273255 6.927 0.149 11.677 0.3078 0.3500 -0.4247 38894TIP3 H173256 6.894 0.193 11.598 -1.2159 0.3140 0.1746 38894TIP3 H273257 6.979 0.216 11.722 1.6273 0.2314 -1.6721 38895TIP3 OH273258 4.358 4.647 1.687 0.2272 0.2479 0.3198 38895TIP3 H173259 4.345 4.553 1.686 -0.7583 0.3605 0.7746 38895TIP3 H273260 4.362 4.670 1.780 2.3786 0.4379 0.2237 38896TIP3 OH273261 6.391 8.402 12.776 0.5031 -0.1348 0.3592 38896TIP3 H173262 6.309 8.358 12.796 -0.5632 0.7432 -1.7487 38896TIP3 H273263 6.444 8.392 12.855 -1.2938 -1.4562 1.4663 38897TIP3 OH273264 4.109 1.678 0.142 -0.2759 -0.3042 0.0300 38897TIP3 H173265 4.071 1.695 0.056 -0.4814 0.3949 0.2527 38897TIP3 H273266 4.203 1.678 0.127 -0.3107 -0.1527 -0.1925 38898TIP3 OH273267 5.221 7.301 12.561 -0.2141 0.7656 0.6517 38898TIP3 H173268 5.290 7.331 12.620 1.8886 -0.7700 -0.8979 38898TIP3 H273269 5.173 7.235 12.611 1.1950 -0.1286 0.8562 38899TIP3 OH273270 6.549 3.736 0.556 0.1708 0.4256 -0.6901 38899TIP3 H173271 6.608 3.802 0.591 -1.8437 1.4163 1.0884 38899TIP3 H273272 6.583 3.653 0.589 0.1287 1.0557 1.0363 38900TIP3 OH273273 2.908 8.568 2.852 -0.2669 -0.3480 -0.0816 38900TIP3 H173274 2.884 8.499 2.791 0.7615 -0.3441 -0.5041 38900TIP3 H273275 2.901 8.649 2.800 -0.1293 -0.2697 0.0211 38901TIP3 OH273276 5.047 3.747 0.224 0.2632 0.4225 -0.2439 38901TIP3 H173277 5.035 3.658 0.255 -1.0285 0.6100 -0.1641 38901TIP3 H273278 4.963 3.790 0.240 0.9247 1.7103 -0.0876 38902TIP3 OH273279 1.764 8.716 3.864 0.4361 0.1473 0.1031 38902TIP3 H173280 1.701 8.644 3.852 0.2880 0.5206 -1.7855 38902TIP3 H273281 1.713 8.795 3.848 0.9088 0.5895 0.7594 38903TIP3 OH273282 7.349 1.931 10.679 0.4063 -0.0708 0.3984 38903TIP3 H173283 7.271 1.906 10.730 0.0819 -2.0244 -0.9264 38903TIP3 H273284 7.331 1.899 10.591 1.7908 1.4612 -0.4957 38904TIP3 OH273285 10.711 7.195 2.186 -0.0957 -0.2629 0.3788 38904TIP3 H173286 10.643 7.254 2.219 1.4372 1.1695 1.2074 38904TIP3 H273287 10.699 7.114 2.236 -1.4590 -0.2201 0.1577 38905TIP3 OH273288 5.176 10.972 11.514 -0.4752 0.4808 -0.3263 38905TIP3 H173289 5.222 11.055 11.529 0.7757 -0.3290 0.5900 38905TIP3 H273290 5.198 10.919 11.591 1.2800 -1.7987 -2.2137 38906TIP3 OH273291 10.917 1.937 1.633 0.4530 -0.5140 0.2440 38906TIP3 H173292 10.971 1.881 1.577 -0.9186 -0.0648 -1.5890 38906TIP3 H273293 10.935 2.026 1.603 -1.6418 -0.3855 -0.7791 38907TIP3 OH273294 5.074 8.636 3.094 -0.8547 -0.0352 -0.1983 38907TIP3 H173295 5.159 8.596 3.113 0.0446 1.5700 -0.6588 38907TIP3 H273296 5.010 8.568 3.114 0.5424 -1.2992 0.0998 38908TIP3 OH273297 8.265 3.258 2.204 -0.1139 -0.1693 -0.0069 38908TIP3 H173298 8.272 3.197 2.278 0.9200 -0.5112 -0.3752 38908TIP3 H273299 8.245 3.342 2.245 1.2201 -0.1920 0.7523 38909TIP3 OH273300 3.803 6.800 13.134 -0.1363 -0.1841 -0.2662 38909TIP3 H173301 3.803 6.756 13.219 -1.6326 2.9896 1.5463 38909TIP3 H273302 3.892 6.835 13.125 -0.3872 0.7820 0.8004 38910TIP3 OH273303 9.040 7.468 1.478 -0.2620 -0.0569 -0.1116 38910TIP3 H173304 9.046 7.562 1.464 -1.6674 -0.0403 -0.7753 38910TIP3 H273305 8.954 7.444 1.443 -1.6066 -0.9664 3.3914 38911TIP3 OH273306 0.666 2.206 9.361 -0.0442 0.6553 -0.1912 38911TIP3 H173307 0.675 2.112 9.376 0.8230 0.9397 1.3668 38911TIP3 H273308 0.684 2.217 9.268 0.8385 -0.6228 -0.2032 38912TIP3 OH273309 9.734 10.146 1.024 -0.1608 -0.3278 0.2238 38912TIP3 H173310 9.755 10.186 0.940 2.9598 -2.0975 0.0045 38912TIP3 H273311 9.723 10.220 1.084 0.6426 0.9296 -1.1250 38913TIP3 OH273312 4.236 5.364 0.356 0.5150 -0.0339 -0.3632 38913TIP3 H173313 4.187 5.283 0.370 0.7383 -0.0672 0.2767 38913TIP3 H273314 4.327 5.340 0.373 0.9226 -0.2296 -2.5885 38914TIP3 OH273315 1.316 3.428 1.823 0.4003 0.3334 0.0296 38914TIP3 H173316 1.310 3.352 1.881 -0.0852 -0.3904 -0.9552 38914TIP3 H273317 1.232 3.430 1.777 1.3613 -0.0830 -1.8452 38915TIP3 OH273318 4.153 10.891 0.477 -1.3257 0.1645 0.3044 38915TIP3 H173319 4.160 10.798 0.502 -1.6244 -0.1062 -0.5853 38915TIP3 H273320 4.160 10.938 0.560 1.3330 -0.5080 0.5667 38916TIP3 OH273321 10.027 3.348 12.639 0.6285 0.2383 0.1633 38916TIP3 H173322 10.122 3.355 12.650 0.5461 -0.5547 1.5960 38916TIP3 H273323 9.992 3.423 12.687 0.4392 -1.0320 2.1074 38917TIP3 OH273324 6.988 11.598 4.209 0.1207 -0.1643 0.3643 38917TIP3 H173325 6.978 11.569 4.119 0.3000 1.7382 -0.3025 38917TIP3 H273326 7.052 11.537 4.247 -0.2454 -1.2182 -0.6511 38918TIP3 OH273327 8.540 8.495 0.395 0.5278 0.9975 -0.2044 38918TIP3 H173328 8.446 8.477 0.389 0.3277 2.1388 -0.7590 38918TIP3 H273329 8.563 8.470 0.485 -0.5122 1.6026 0.2491 38919TIP3 OH273330 10.106 2.311 10.109 0.1085 -0.2588 0.0838 38919TIP3 H173331 10.173 2.303 10.041 -0.3818 0.4738 -0.5077 38919TIP3 H273332 10.041 2.244 10.087 0.5660 -0.8677 0.5701 38920TIP3 OH273333 4.542 4.820 11.294 0.6254 -0.0592 -0.4028 38920TIP3 H173334 4.530 4.786 11.383 1.3546 -1.1973 -0.7281 38920TIP3 H273335 4.562 4.743 11.241 0.4073 0.6386 -1.5185 38921TIP3 OH273336 9.879 11.383 4.133 -0.5127 0.1642 0.5861 38921TIP3 H173337 9.875 11.295 4.094 -3.1328 0.0795 0.9006 38921TIP3 H273338 9.832 11.374 4.216 0.8117 1.4675 1.5133 38922TIP3 OH273339 1.461 0.239 1.582 -0.3682 -0.2813 0.4026 38922TIP3 H173340 1.464 0.162 1.639 -1.3374 -0.3394 0.3857 38922TIP3 H273341 1.463 0.313 1.642 0.2550 -0.3111 0.4312 38923TIP3 OH273342 1.572 10.626 10.352 0.0914 -0.6289 -0.0192 38923TIP3 H173343 1.585 10.642 10.258 0.1089 0.9684 0.2333 38923TIP3 H273344 1.650 10.578 10.379 0.2372 -0.8187 -0.7474 38924TIP3 OH273345 10.413 4.849 11.325 -0.3305 0.5214 -0.6543 38924TIP3 H173346 10.363 4.784 11.373 -0.2646 3.0681 3.2841 38924TIP3 H273347 10.501 4.813 11.320 -0.5331 -0.1593 0.4643 38925TIP3 OH273348 3.542 10.730 3.164 0.2034 -0.5603 0.3443 38925TIP3 H173349 3.465 10.787 3.159 0.4172 -0.2713 0.3944 38925TIP3 H273350 3.519 10.655 3.109 0.1997 -0.1087 -0.2744 38926TIP3 OH273351 7.314 0.208 0.475 -0.1410 -0.0856 0.2988 38926TIP3 H173352 7.341 0.294 0.508 1.0865 -0.6895 0.9604 38926TIP3 H273353 7.226 0.195 0.510 0.3231 0.1879 1.6147 38927TIP3 OH273354 3.633 0.120 9.207 -0.0026 0.2734 0.2800 38927TIP3 H173355 3.644 0.140 9.300 0.8080 2.6427 -0.2647 38927TIP3 H273356 3.713 0.074 9.182 -0.1508 -0.2221 0.7060 38928TIP3 OH273357 5.455 6.236 2.527 -0.5569 0.2048 -0.3944 38928TIP3 H173358 5.534 6.185 2.543 -1.5577 -1.1197 0.5529 38928TIP3 H273359 5.435 6.276 2.611 0.7231 3.0588 -1.3099 38929TIP3 OH273360 4.672 5.836 4.223 0.0905 -0.1950 0.1839 38929TIP3 H173361 4.613 5.787 4.282 0.6754 1.0944 1.9108 38929TIP3 H273362 4.724 5.891 4.281 1.7429 0.0719 -1.4554 38930TIP3 OH273363 7.467 4.941 11.280 0.1269 0.0310 0.2620 38930TIP3 H173364 7.452 4.947 11.375 -0.5011 -1.4238 0.2795 38930TIP3 H273365 7.562 4.937 11.272 0.1686 -0.5929 0.9016 38931TIP3 OH273366 4.633 10.225 5.715 -0.0151 0.0867 -0.1026 38931TIP3 H173367 4.618 10.301 5.658 1.8618 2.6020 2.4472 38931TIP3 H273368 4.705 10.178 5.674 -0.8504 -0.0606 -1.4587 38932TIP3 OH273369 8.279 9.423 4.448 -0.4816 0.2848 0.1078 38932TIP3 H173370 8.314 9.493 4.392 1.0457 -1.0305 -0.6712 38932TIP3 H273371 8.331 9.429 4.528 -0.2830 0.0028 0.0028 38933TIP3 OH273372 4.408 9.479 1.941 -0.1557 0.1206 0.1055 38933TIP3 H173373 4.371 9.455 1.856 -1.4966 0.9185 0.4441 38933TIP3 H273374 4.348 9.544 1.976 -0.4421 -1.2147 2.2999 38934TIP3 OH273375 5.555 2.748 0.571 0.2270 0.4268 -0.1366 38934TIP3 H173376 5.470 2.705 0.559 -0.4824 1.4964 0.7729 38934TIP3 H273377 5.613 2.678 0.599 0.3045 -0.8082 -3.0252 38935TIP3 OH273378 6.736 3.326 9.294 -0.5501 0.1444 -0.6432 38935TIP3 H173379 6.757 3.391 9.360 -0.4386 2.0375 -2.4529 38935TIP3 H273380 6.646 3.298 9.315 -1.4971 2.6159 -1.0962 38936TIP3 OH273381 0.908 1.790 3.142 0.0210 0.4892 -0.3884 38936TIP3 H173382 0.939 1.870 3.185 -1.0624 0.4416 0.5429 38936TIP3 H273383 0.872 1.821 3.059 -1.0653 1.0973 0.2862 38937TIP3 OH273384 1.168 7.273 1.384 -0.0048 0.3152 -0.6580 38937TIP3 H173385 1.140 7.210 1.318 1.1974 -0.6380 -0.3039 38937TIP3 H273386 1.089 7.324 1.405 -0.9279 -0.8796 -1.1559 38938TIP3 OH273387 2.954 7.802 0.407 -0.0546 -0.4217 -0.2203 38938TIP3 H173388 2.998 7.885 0.423 -3.0058 1.0678 0.8448 38938TIP3 H273389 2.942 7.799 0.312 0.8960 -0.1196 -0.3605 38939TIP3 OH273390 0.451 5.727 2.776 0.5485 0.2237 -0.0148 38939TIP3 H173391 0.410 5.709 2.692 0.2485 1.6755 -0.2046 38939TIP3 H273392 0.540 5.692 2.767 -0.3022 -2.1832 0.1106 38940TIP3 OH273393 11.311 6.035 12.350 0.4343 -0.1203 0.6478 38940TIP3 H173394 11.357 6.012 12.431 0.2886 -0.3904 0.6574 38940TIP3 H273395 11.218 6.025 12.372 0.3757 0.3417 0.6059 38941TIP3 OH273396 8.837 5.599 0.345 -0.3655 -0.0259 -0.5062 38941TIP3 H173397 8.771 5.556 0.290 -0.4806 -1.9930 1.0598 38941TIP3 H273398 8.843 5.688 0.310 -1.6983 -0.6664 -2.5467 38942TIP3 OH273399 8.198 5.958 12.076 -0.4438 -0.0509 -0.0722 38942TIP3 H173400 8.276 6.001 12.042 -0.3252 0.5732 0.9698 38942TIP3 H273401 8.152 5.927 11.997 0.8941 -0.5390 -0.6883 38943TIP3 OH273402 0.965 9.003 4.040 -0.7469 0.3585 -0.5255 38943TIP3 H173403 0.899 8.943 4.075 -2.2829 0.3262 -3.1734 38943TIP3 H273404 1.045 8.980 4.087 -2.2700 -0.5654 1.8386 38944TIP3 OH273405 9.249 0.948 2.843 -0.3373 -0.2405 -0.0914 38944TIP3 H173406 9.249 0.854 2.856 -1.8189 -0.2750 -0.2189 38944TIP3 H273407 9.195 0.982 2.914 -0.5138 0.4285 -0.5342 38945TIP3 OH273408 6.659 3.981 11.005 0.0246 0.0055 0.4500 38945TIP3 H173409 6.695 3.969 10.917 -0.4410 1.2476 0.0563 38945TIP3 H273410 6.566 3.995 10.990 0.2649 2.5961 0.8628 38946TIP3 OH273411 6.590 8.910 0.454 0.4651 -0.1052 -0.0109 38946TIP3 H173412 6.647 8.833 0.450 0.3761 -0.1113 -1.7119 38946TIP3 H273413 6.649 8.984 0.460 0.5531 -0.2513 1.5882 38947TIP3 OH273414 4.471 3.126 10.122 0.2710 0.8897 -0.1757 38947TIP3 H173415 4.380 3.125 10.152 0.2112 0.9939 -0.3543 38947TIP3 H273416 4.516 3.067 10.182 -0.2794 -0.6925 -1.2649 38948TIP3 OH273417 2.472 0.940 2.137 0.4299 0.0259 0.0388 38948TIP3 H173418 2.418 0.997 2.082 0.6469 -0.6170 -0.8545 38948TIP3 H273419 2.531 1.001 2.182 -0.7842 0.6999 0.7584 38949TIP3 OH273420 9.282 11.602 10.142 -0.5885 -0.1460 0.2160 38949TIP3 H173421 9.278 11.518 10.189 0.5348 -1.7929 -2.3856 38949TIP3 H273422 9.190 11.626 10.129 -0.9336 -0.9501 1.0475 38950TIP3 OH273423 2.631 1.758 11.974 0.0394 -0.3200 -0.2234 38950TIP3 H173424 2.652 1.810 11.896 2.6542 -1.0976 -0.1331 38950TIP3 H273425 2.716 1.735 12.011 -0.8728 3.0644 5.0486 38951TIP3 OH273426 8.570 3.031 9.210 0.4500 -0.3143 -0.2085 38951TIP3 H173427 8.618 3.026 9.292 0.6718 -0.5649 -0.3504 38951TIP3 H273428 8.585 2.946 9.168 0.2956 -0.2090 -0.4810 38952TIP3 OH273429 2.903 2.008 0.344 -0.2405 0.6072 0.6979 38952TIP3 H173430 2.968 2.044 0.284 1.0443 -0.4551 1.3803 38952TIP3 H273431 2.820 2.014 0.297 0.7299 -0.3839 -1.2886 38953TIP3 OH273432 6.312 7.644 2.724 -0.7655 0.1237 0.9797 38953TIP3 H173433 6.283 7.562 2.766 -0.0576 -0.3272 0.6003 38953TIP3 H273434 6.373 7.682 2.787 -0.2117 -0.2217 0.6582 38954TIP3 OH273435 10.178 0.300 4.765 -0.1005 -0.1370 0.1066 38954TIP3 H173436 10.154 0.392 4.781 0.6053 -0.1441 1.3579 38954TIP3 H273437 10.269 0.304 4.738 0.0986 -0.4916 0.6977 38955TIP3 OH273438 5.396 7.248 13.132 0.3709 -0.2913 0.6956 38955TIP3 H173439 5.490 7.239 13.146 0.5923 0.2578 -0.3361 38955TIP3 H273440 5.371 7.322 13.187 1.1589 1.6030 -1.3239 38956TIP3 OH273441 11.095 2.793 0.954 0.6387 0.1783 -0.3377 38956TIP3 H173442 11.186 2.799 0.984 0.5383 3.3481 -0.3290 38956TIP3 H273443 11.080 2.875 0.906 -1.0473 -2.0299 -3.9756 38957TIP3 OH273444 5.848 8.127 12.620 0.2268 0.3173 -0.4048 38957TIP3 H173445 5.883 8.212 12.594 0.4198 0.9772 1.8198 38957TIP3 H273446 5.778 8.148 12.682 -1.1709 -1.1141 -1.4010 38958TIP3 OH273447 9.438 0.957 1.433 -0.3067 0.1682 0.0146 38958TIP3 H173448 9.492 0.882 1.459 -1.7131 -0.8039 0.2858 38958TIP3 H273449 9.496 1.011 1.380 1.3110 -0.1190 1.4087 38959TIP3 OH273450 0.162 3.627 8.368 -0.0816 -0.0874 0.3028 38959TIP3 H173451 0.164 3.710 8.415 0.8754 -0.2067 0.4879 38959TIP3 H273452 0.131 3.563 8.432 -0.2110 0.0104 0.3379 38960TIP3 OH273453 6.956 7.993 11.051 -0.0424 -0.3227 0.2767 38960TIP3 H173454 6.930 8.077 11.090 -0.0003 -1.4645 2.9848 38960TIP3 H273455 6.885 7.933 11.074 -1.0636 -0.7431 -3.2926 38961TIP3 OH273456 2.748 1.719 9.917 0.4612 0.2234 -0.3127 38961TIP3 H173457 2.653 1.730 9.921 0.5346 1.2130 -0.8762 38961TIP3 H273458 2.761 1.624 9.921 -0.5422 0.0751 -0.1693 38962TIP3 OH273459 8.390 11.743 12.536 0.2862 0.0330 -0.0408 38962TIP3 H173460 8.449 11.803 12.489 -1.0340 0.1761 -1.5996 38962TIP3 H273461 8.388 11.664 12.481 -0.1178 -0.3994 0.5847 38963TIP3 OH273462 9.190 5.227 12.689 0.0567 0.1852 0.0405 38963TIP3 H173463 9.106 5.257 12.724 -0.6504 -0.6965 -0.8106 38963TIP3 H273464 9.172 5.209 12.596 1.5449 1.2779 -0.4934 38964TIP3 OH273465 1.756 6.374 10.589 -0.3126 0.2005 -0.3725 38964TIP3 H173466 1.797 6.297 10.550 2.1507 1.2844 -0.0728 38964TIP3 H273467 1.768 6.443 10.524 -2.2571 0.4414 -0.5286 38965TIP3 OH273468 3.616 2.357 12.537 -0.3161 0.3474 0.6683 38965TIP3 H173469 3.591 2.308 12.615 -1.0594 -1.7600 -0.7811 38965TIP3 H273470 3.579 2.306 12.464 2.6863 0.6311 -1.2469 38966TIP3 OH273471 3.968 10.845 4.339 0.3820 -0.3247 0.0198 38966TIP3 H173472 3.920 10.889 4.268 3.1494 1.6922 -0.7859 38966TIP3 H273473 3.937 10.888 4.419 0.1503 0.2862 -0.3851 38967TIP3 OH273474 8.787 10.576 10.619 0.1583 0.3739 0.3278 38967TIP3 H173475 8.760 10.485 10.605 0.7416 -0.0484 1.7015 38967TIP3 H273476 8.882 10.571 10.628 0.0971 0.9408 1.4937 38968TIP3 OH273477 2.333 11.412 0.486 -0.2252 0.5814 -0.1794 38968TIP3 H173478 2.326 11.393 0.393 -0.7567 -0.1505 -0.0015 38968TIP3 H273479 2.267 11.479 0.502 0.3265 1.1943 -0.4499 38969TIP3 OH273480 0.412 10.754 2.876 -0.0978 0.5384 0.1041 38969TIP3 H173481 0.468 10.736 2.801 -1.5461 -1.2989 -0.6266 38969TIP3 H273482 0.368 10.837 2.855 0.5152 0.7260 -0.4439 38970TIP3 OH273483 11.108 8.211 1.160 -0.1331 -0.3505 -0.5297 38970TIP3 H173484 11.130 8.134 1.107 -0.0073 -0.1267 -0.8037 38970TIP3 H273485 11.044 8.179 1.224 1.4615 -1.1765 0.7180 38971TIP3 OH273486 5.154 11.299 11.967 0.1943 0.0626 0.4229 38971TIP3 H173487 5.176 11.207 11.985 0.7720 0.2010 0.4392 38971TIP3 H273488 5.199 11.348 12.035 1.2777 0.4843 -0.5655 38972TIP3 OH273489 5.881 0.499 4.282 -0.3284 -0.4752 1.0310 38972TIP3 H173490 5.793 0.516 4.249 0.3286 1.3081 0.0800 38972TIP3 H273491 5.936 0.499 4.203 0.8475 0.8372 1.8179 38973TIP3 OH273492 2.650 7.585 0.872 0.0668 -0.2629 -0.1817 38973TIP3 H173493 2.634 7.522 0.801 -1.9259 -1.8558 1.5406 38973TIP3 H273494 2.567 7.629 0.884 0.5522 0.4263 0.7617 38974TIP3 OH273495 1.057 9.502 0.788 -0.1318 0.5277 0.1644 38974TIP3 H173496 1.129 9.548 0.744 1.1121 0.9496 2.4625 38974TIP3 H273497 1.081 9.504 0.881 -1.6293 -1.9965 0.7017 38975TIP3 OH273498 3.094 11.713 0.761 -0.0778 0.5762 0.6373 38975TIP3 H173499 3.115 11.727 0.669 1.2861 -0.2403 0.7888 38975TIP3 H273500 3.047 11.792 0.788 -1.0491 0.5540 -0.9009 38976TIP3 OH273501 10.268 1.550 0.293 -0.8112 0.5895 0.1850 38976TIP3 H173502 10.237 1.460 0.280 0.3565 -0.0099 1.3054 38976TIP3 H273503 10.344 1.557 0.234 -1.4562 1.1719 -0.5948 38977TIP3 OH273504 0.435 3.141 11.475 -0.7042 0.6575 0.6418 38977TIP3 H173505 0.406 3.156 11.385 0.6340 0.6435 0.1784 38977TIP3 H273506 0.407 3.220 11.523 -0.5077 1.1504 -0.0343 38978TIP3 OH273507 9.380 9.232 2.920 -0.2649 -0.1882 0.2547 38978TIP3 H173508 9.380 9.304 2.857 0.9226 -0.0003 0.4493 38978TIP3 H273509 9.378 9.153 2.866 0.5174 -0.0244 -0.0239 38979TIP3 OH273510 5.967 0.221 1.280 0.3325 -0.0855 0.3868 38979TIP3 H173511 6.027 0.238 1.352 2.1924 1.8189 -1.4676 38979TIP3 H273512 5.961 0.305 1.234 0.6288 -1.5999 -2.6545 38980TIP3 OH273513 4.164 11.346 9.045 0.3045 0.0416 0.1828 38980TIP3 H173514 4.180 11.321 8.954 -0.1128 -2.0460 0.6342 38980TIP3 H273515 4.071 11.371 9.047 0.2124 -0.2894 0.1054 38981TIP3 OH273516 0.622 6.799 10.444 -0.4769 -0.1359 -0.3299 38981TIP3 H173517 0.712 6.817 10.418 -0.6524 1.2537 -0.0669 38981TIP3 H273518 0.622 6.808 10.539 -0.2496 -3.2770 0.0689 38982TIP3 OH273519 9.346 4.482 11.923 0.5704 -0.1277 0.6111 38982TIP3 H173520 9.256 4.512 11.918 1.3207 2.2168 -0.3173 38982TIP3 H273521 9.363 4.471 12.017 0.2911 2.8782 1.1089 38983TIP3 OH273522 3.371 0.855 12.807 0.1694 -0.0829 0.1149 38983TIP3 H173523 3.292 0.862 12.754 -0.3856 0.4330 0.9907 38983TIP3 H273524 3.373 0.763 12.834 0.4419 -0.3407 -0.7669 38984TIP3 OH273525 8.486 2.099 1.001 0.3520 -0.5245 -0.3471 38984TIP3 H173526 8.421 2.165 0.977 -1.2063 -1.4925 0.9954 38984TIP3 H273527 8.556 2.148 1.042 -0.9470 0.3308 0.9596 38985TIP3 OH273528 7.238 9.651 0.788 -0.5517 0.1708 -0.0152 38985TIP3 H173529 7.161 9.708 0.779 -0.2692 0.5411 -0.1061 38985TIP3 H273530 7.202 9.566 0.815 -1.2246 -0.2881 -2.1673 38986TIP3 OH273531 9.322 9.130 8.916 0.1028 0.2820 0.0983 38986TIP3 H173532 9.281 9.098 8.835 0.0295 -1.2852 0.7326 38986TIP3 H273533 9.259 9.109 8.985 -0.2199 2.3594 0.5068 38987TIP3 OH273534 5.304 5.816 3.486 0.3776 -0.5538 0.3560 38987TIP3 H173535 5.327 5.777 3.401 0.1411 0.9271 -0.4243 38987TIP3 H273536 5.311 5.910 3.471 2.2344 -0.2754 2.5483 38988TIP3 OH273537 11.658 10.961 5.203 -0.6384 0.1473 -0.3326 38988TIP3 H173538 11.678 10.919 5.286 1.1029 1.0268 -0.2405 38988TIP3 H273539 11.625 10.890 5.147 0.3133 -0.9351 0.4245 38989TIP3 OH273540 4.770 7.607 12.712 0.4756 -0.5801 -0.2030 38989TIP3 H173541 4.749 7.533 12.769 0.1206 0.3024 0.8536 38989TIP3 H273542 4.685 7.643 12.687 0.6359 -0.9038 -1.2277 38990TIP3 OH273543 1.331 10.952 10.554 0.0772 -0.0141 0.2722 38990TIP3 H173544 1.254 10.896 10.560 0.4532 -0.5695 0.0277 38990TIP3 H273545 1.296 11.040 10.539 -0.5290 -0.1148 1.0519 38991TIP3 OH273546 0.793 0.447 9.892 -0.0601 0.3039 0.7464 38991TIP3 H173547 0.736 0.476 9.821 0.0256 -0.8118 0.2099 38991TIP3 H273548 0.772 0.507 9.964 -0.1786 1.4215 -0.1792 38992TIP3 OH273549 1.695 5.199 0.632 0.2204 -0.5461 -1.0917 38992TIP3 H173550 1.719 5.261 0.701 1.0653 -0.6371 -1.2950 38992TIP3 H273551 1.602 5.215 0.617 0.4253 0.6820 -1.1530 38993TIP3 OH273552 11.574 8.538 12.829 0.0729 0.5815 0.1104 38993TIP3 H173553 11.609 8.455 12.862 -1.7184 -1.4267 -2.5187 38993TIP3 H273554 11.484 8.540 12.860 -0.5627 0.3696 -1.5817 38994TIP3 OH273555 1.091 11.602 9.872 -0.0544 -0.4526 -0.2718 38994TIP3 H173556 1.126 11.517 9.846 0.9929 -0.0556 -0.2204 38994TIP3 H273557 1.168 11.653 9.896 -0.8090 -0.2134 1.9249 38995TIP3 OH273558 2.772 3.962 0.848 -0.1994 -0.3919 0.5012 38995TIP3 H173559 2.843 3.964 0.912 -1.0056 -0.0842 1.4083 38995TIP3 H273560 2.754 3.868 0.835 -0.3669 -0.4490 1.1169 38996TIP3 OH273561 1.639 5.165 12.515 0.1436 -0.1545 0.0976 38996TIP3 H173562 1.658 5.154 12.608 0.6251 -0.2389 -0.0052 38996TIP3 H273563 1.714 5.125 12.470 0.0068 0.0492 -0.3242 38997TIP3 OH273564 6.374 11.252 3.923 0.0719 0.4823 -0.0344 38997TIP3 H173565 6.427 11.253 3.843 -0.4550 0.9277 -0.3826 38997TIP3 H273566 6.377 11.161 3.952 1.3534 0.5625 0.1739 38998TIP3 OH273567 7.353 3.953 12.770 0.1669 -0.2542 -0.0008 38998TIP3 H173568 7.440 3.987 12.790 -0.5638 -0.1329 3.4815 38998TIP3 H273569 7.328 3.999 12.689 2.3540 1.4928 0.2174 38999TIP3 OH273570 0.574 11.068 10.321 0.0576 0.0493 0.0146 38999TIP3 H173571 0.563 11.098 10.231 1.1654 0.3600 -0.0312 38999TIP3 H273572 0.543 11.141 10.375 0.8753 0.5064 -0.1156 39000TIP3 OH273573 5.910 5.518 1.817 0.4328 0.5583 0.2181 39000TIP3 H173574 5.881 5.571 1.891 1.1013 0.0866 0.8382 39000TIP3 H273575 5.994 5.483 1.845 -0.1084 -1.0341 -0.0588 39001TIP3 OH273576 3.317 7.813 11.284 -0.3960 0.8421 0.0696 39001TIP3 H173577 3.372 7.775 11.215 -0.5530 -1.0427 0.8935 39001TIP3 H273578 3.272 7.737 11.322 0.3685 1.6646 2.8153 39002TIP3 OH273579 3.315 3.160 1.672 -0.1690 0.2304 0.4090 39002TIP3 H173580 3.340 3.165 1.580 2.1206 -0.5599 0.9285 39002TIP3 H273581 3.332 3.070 1.698 -0.6534 0.4647 1.6483 39003TIP3 OH273582 1.657 3.408 11.181 -0.3362 0.0896 0.2256 39003TIP3 H173583 1.748 3.433 11.199 0.8920 -1.5813 -2.8768 39003TIP3 H273584 1.633 3.459 11.104 -1.3355 -0.9021 -0.1446 39004TIP3 OH273585 1.793 8.855 9.463 -0.1961 -0.5629 0.7136 39004TIP3 H173586 1.871 8.909 9.456 -0.6132 -0.1955 -3.7274 39004TIP3 H273587 1.720 8.917 9.457 -0.6988 -1.2702 -1.2689 39005TIP3 OH273588 9.977 5.250 9.070 -0.1083 0.0518 0.3856 39005TIP3 H173589 9.976 5.273 9.163 0.7003 0.5570 0.2830 39005TIP3 H273590 9.886 5.228 9.050 -0.7249 1.9996 0.8073 39006TIP3 OH273591 0.397 11.072 11.983 -0.1043 0.6802 0.4096 39006TIP3 H173592 0.480 11.041 12.018 -0.6082 -0.1081 0.9363 39006TIP3 H273593 0.358 10.995 11.942 0.2447 1.4561 -1.5209 39007TIP3 OH273594 7.268 8.227 1.228 -0.9813 0.0218 -0.0915 39007TIP3 H173595 7.282 8.132 1.222 0.2776 0.1540 0.6503 39007TIP3 H273596 7.340 8.265 1.179 -1.2161 0.6215 0.0264 39008TIP3 OH273597 0.167 6.618 0.155 -0.1226 0.1009 -0.3770 39008TIP3 H173598 0.253 6.649 0.182 -0.0625 -0.0203 -0.4343 39008TIP3 H273599 0.106 6.681 0.196 -0.0159 0.1121 -0.2332 39009TIP3 OH273600 7.248 2.996 0.342 0.1301 0.5925 -0.7155 39009TIP3 H173601 7.342 2.998 0.323 0.0188 -0.7985 -1.5597 39009TIP3 H273602 7.242 3.006 0.437 1.2345 -0.7418 -0.4721 39010TIP3 OH273603 10.101 3.374 3.030 0.0575 0.0389 -0.6767 39010TIP3 H173604 10.133 3.434 2.962 -0.1517 -0.7656 -1.5090 39010TIP3 H273605 10.065 3.431 3.098 1.8870 0.9343 -0.3897 39011TIP3 OH273606 3.440 9.145 1.633 0.0545 -0.3358 -0.2896 39011TIP3 H173607 3.371 9.080 1.646 0.8454 -0.8632 1.8410 39011TIP3 H273608 3.522 9.095 1.637 0.6217 0.5394 -0.4520 39012TIP3 OH273609 1.558 6.251 2.992 0.0927 -0.2595 0.4883 39012TIP3 H173610 1.520 6.335 3.018 -1.3888 -1.1455 1.3717 39012TIP3 H273611 1.482 6.194 2.977 1.0380 -1.2738 -0.7183 39013TIP3 OH273612 0.493 3.178 3.584 -0.3246 0.2882 0.1269 39013TIP3 H173613 0.507 3.160 3.677 0.2391 -0.3499 -0.0664 39013TIP3 H273614 0.408 3.221 3.580 0.0510 1.1632 1.0323 39014TIP3 OH273615 11.586 9.583 4.571 0.0139 0.5710 -0.5868 39014TIP3 H173616 11.612 9.493 4.589 -3.1534 -0.4190 -0.2214 39014TIP3 H273617 11.628 9.636 4.639 1.4273 -0.6854 -0.4446 39015TIP3 OH273618 0.333 2.536 0.647 -0.0797 -0.9662 -0.2823 39015TIP3 H173619 0.356 2.463 0.590 0.8398 -1.6691 0.9472 39015TIP3 H273620 0.416 2.570 0.678 -0.4465 1.1048 -1.3643 39016TIP3 OH273621 4.438 1.077 0.317 0.0171 -0.2536 0.3959 39016TIP3 H173622 4.494 1.129 0.259 -0.4966 -0.7991 -0.6080 39016TIP3 H273623 4.480 1.085 0.403 1.3207 -0.1790 -0.2140 39017TIP3 OH273624 0.696 2.879 1.117 0.3955 -0.0948 -0.1328 39017TIP3 H173625 0.668 2.913 1.032 -0.4553 1.6279 0.7965 39017TIP3 H273626 0.615 2.855 1.161 0.7389 0.2770 0.7150 39018TIP3 OH273627 0.016 11.005 10.882 0.6891 0.3401 -0.0358 39018TIP3 H173628 -0.034 11.036 10.806 0.1929 1.4410 0.7053 39018TIP3 H273629 0.106 10.999 10.850 0.2880 -0.5353 -1.0712 39019TIP3 OH273630 11.370 4.648 9.286 0.2222 0.1862 0.6673 39019TIP3 H173631 11.370 4.605 9.372 0.7255 -0.0101 0.5735 39019TIP3 H273632 11.446 4.611 9.241 -0.6755 -0.5559 -0.2964 39020TIP3 OH273633 6.867 9.841 1.185 -0.1632 -0.2971 0.2249 39020TIP3 H173634 6.803 9.816 1.252 0.7680 -1.5070 0.6921 39020TIP3 H273635 6.937 9.885 1.234 -0.8430 1.5313 -0.3477 39021TIP3 OH273636 0.461 8.651 10.057 -0.0781 0.0516 0.2628 39021TIP3 H173637 0.487 8.743 10.046 -1.9345 0.5177 -0.8452 39021TIP3 H273638 0.365 8.653 10.051 -0.1968 -1.9015 0.8237 39022TIP3 OH273639 0.259 7.165 8.250 -0.4192 -0.5410 -0.6170 39022TIP3 H173640 0.251 7.118 8.333 -0.0327 -0.5979 -0.6100 39022TIP3 H273641 0.176 7.211 8.240 0.0669 0.6303 0.5159 39023TIP3 OH273642 6.225 0.759 0.737 -0.4252 -0.5751 0.1565 39023TIP3 H173643 6.212 0.709 0.818 1.7007 -0.9260 0.3219 39023TIP3 H273644 6.212 0.850 0.763 1.6027 -0.5515 1.2606 39024TIP3 OH273645 1.697 10.452 0.229 -0.4401 -0.2413 -0.0155 39024TIP3 H173646 1.785 10.450 0.193 -1.0619 1.9273 -1.8774 39024TIP3 H273647 1.662 10.364 0.214 1.9429 -1.7886 2.5208 39025TIP3 OH273648 7.684 1.343 4.256 -0.1865 -0.1220 -0.2814 39025TIP3 H173649 7.719 1.298 4.179 2.0732 0.6840 0.2049 39025TIP3 H273650 7.673 1.434 4.228 -1.2773 -0.2171 -0.2069 39026TIP3 OH273651 4.756 7.387 13.148 0.1228 -0.1125 0.8746 39026TIP3 H173652 4.798 7.326 13.209 0.2340 0.0127 0.9248 39026TIP3 H273653 4.791 7.362 13.062 -1.8402 -1.8681 0.4977 39027TIP3 OH273654 9.430 6.300 12.236 -0.0899 0.3854 -0.3439 39027TIP3 H173655 9.399 6.237 12.171 -0.6437 1.3575 -1.0498 39027TIP3 H273656 9.437 6.383 12.188 1.3086 0.7229 0.3882 39028TIP3 OH273657 5.551 6.117 4.237 0.3250 -0.1167 0.7413 39028TIP3 H173658 5.580 6.033 4.273 0.5470 -0.0496 0.7202 39028TIP3 H273659 5.528 6.170 4.313 -1.5474 -0.8015 0.7192 39029TIP3 OH273660 5.222 8.217 1.797 0.3043 -0.3155 -0.1300 39029TIP3 H173661 5.315 8.203 1.776 0.4481 0.8337 -0.2951 39029TIP3 H273662 5.176 8.155 1.740 0.9958 -1.4506 0.5111 39030TIP3 OH273663 7.920 8.616 11.478 -0.4501 0.4272 0.3100 39030TIP3 H173664 7.969 8.674 11.419 -1.8185 -0.1000 -1.4158 39030TIP3 H273665 7.835 8.658 11.489 -0.7517 -0.2572 0.6561 39031TIP3 OH273666 7.713 9.964 2.067 0.3519 -0.4976 0.4393 39031TIP3 H173667 7.712 9.883 2.016 -0.6411 -1.1260 1.4040 39031TIP3 H273668 7.673 10.029 2.009 -1.9526 -1.4893 0.8013 39032TIP3 OH273669 11.652 11.542 4.756 -0.1812 -0.0213 -0.0234 39032TIP3 H173670 11.561 11.512 4.751 0.3052 -1.8423 1.0744 39032TIP3 H273671 11.678 11.525 4.847 1.1742 0.7202 -0.2410 39033TIP3 OH273672 9.427 9.789 11.739 0.2602 0.6715 -0.3538 39033TIP3 H173673 9.438 9.722 11.807 0.7649 0.1023 -0.9914 39033TIP3 H273674 9.395 9.866 11.787 1.1681 0.4572 0.6227 39034TIP3 OH273675 6.537 4.370 2.741 -0.0808 -0.2511 -0.3085 39034TIP3 H173676 6.597 4.297 2.727 1.5371 0.8727 0.5133 39034TIP3 H273677 6.480 4.340 2.813 0.8297 -0.5506 0.3042 39035TIP3 OH273678 9.815 9.880 11.833 0.0626 -0.0564 0.2674 39035TIP3 H173679 9.909 9.863 11.835 -0.0187 -0.4528 1.5903 39035TIP3 H273680 9.775 9.800 11.868 -0.5984 1.0495 2.1668 39036TIP3 OH273681 9.174 3.637 2.948 0.4014 -0.6378 0.8579 39036TIP3 H173682 9.191 3.677 2.863 -2.0729 0.0769 0.6213 39036TIP3 H273683 9.139 3.551 2.928 -0.4920 -0.3446 1.1106 39037TIP3 OH273684 2.760 3.270 10.718 0.1938 0.0825 -0.3652 39037TIP3 H173685 2.838 3.250 10.667 0.3656 0.1543 -0.1296 39037TIP3 H273686 2.792 3.289 10.806 0.1711 2.4890 -0.8065 39038TIP3 OH273687 11.490 5.033 8.759 0.4257 -0.8655 0.0780 39038TIP3 H173688 11.414 5.013 8.705 0.5214 -1.0837 0.0250 39038TIP3 H273689 11.556 4.969 8.732 0.6423 -0.6473 0.0904 39039TIP3 OH273690 9.644 3.896 9.901 -0.1026 -0.1121 -0.2666 39039TIP3 H173691 9.726 3.860 9.867 0.1230 0.1649 -0.0257 39039TIP3 H273692 9.594 3.819 9.929 0.5835 -0.2258 0.7150 39040TIP3 OH273693 4.475 3.444 0.811 -0.4729 -0.2270 -0.8527 39040TIP3 H173694 4.562 3.460 0.774 -0.7002 -0.1691 -1.3730 39040TIP3 H273695 4.416 3.496 0.756 -0.6624 1.0010 0.4515 39041TIP3 OH273696 10.518 11.076 8.440 0.3876 -0.4008 0.0676 39041TIP3 H173697 10.544 10.988 8.414 -0.0033 -0.8153 1.0138 39041TIP3 H273698 10.558 11.133 8.375 2.3896 -1.1023 0.6045 39042TIP3 OH273699 7.477 11.299 2.376 0.0640 -0.2637 0.0793 39042TIP3 H173700 7.530 11.297 2.296 1.2208 2.2815 0.7121 39042TIP3 H273701 7.447 11.208 2.386 0.0456 -0.7413 -3.0864 39043TIP3 OH273702 0.110 7.759 10.072 0.2483 -0.0378 0.6592 39043TIP3 H173703 0.171 7.741 10.000 -0.9261 0.3007 -0.4708 39043TIP3 H273704 0.059 7.834 10.041 -1.0942 -0.6498 1.3214 39044TIP3 OH273705 4.039 8.976 10.518 -0.4319 0.3006 -0.1381 39044TIP3 H173706 4.064 9.042 10.453 0.3797 0.6446 0.5094 39044TIP3 H273707 4.121 8.934 10.542 -0.9146 -0.8101 -0.3768 39045TIP3 OH273708 10.721 0.862 2.116 0.3173 -0.0949 -0.1111 39045TIP3 H173709 10.631 0.893 2.108 0.2599 -0.1474 0.2923 39045TIP3 H273710 10.738 0.860 2.210 0.2738 -1.4097 -0.1135 39046TIP3 OH273711 1.899 10.088 0.349 -0.2693 -0.1730 0.3102 39046TIP3 H173712 1.986 10.068 0.315 -0.8099 -1.3516 -0.4564 39046TIP3 H273713 1.900 10.182 0.362 0.5534 0.0986 -1.3873 39047TIP3 OH273714 5.233 3.927 12.337 -0.1129 0.8780 -0.2087 39047TIP3 H173715 5.249 3.940 12.244 -1.5943 0.8625 -0.4974 39047TIP3 H273716 5.236 4.015 12.375 0.3583 0.8979 -0.2811 39048TIP3 OH273717 3.809 9.204 12.146 -0.3781 -0.0398 -0.2255 39048TIP3 H173718 3.767 9.162 12.221 1.3552 -2.9705 -0.7554 39048TIP3 H273719 3.739 9.214 12.082 -1.1337 -0.9420 0.4259 39049TIP3 OH273720 4.200 6.763 3.765 -0.2074 0.2287 -0.6375 39049TIP3 H173721 4.197 6.858 3.764 -1.6698 0.1977 -1.0165 39049TIP3 H273722 4.116 6.737 3.802 0.6571 -0.9092 0.6437 39050TIP3 OH273723 4.236 3.311 9.179 0.0910 0.8657 0.0357 39050TIP3 H173724 4.260 3.329 9.088 -0.4433 -0.7211 -0.4568 39050TIP3 H273725 4.283 3.376 9.230 3.2184 -0.3476 -1.0687 39051TIP3 OH273726 11.339 10.905 3.436 0.0670 -0.6315 -0.1111 39051TIP3 H173727 11.294 10.988 3.450 -0.5689 -0.8443 -0.8575 39051TIP3 H273728 11.431 10.925 3.451 -0.0319 0.3108 -0.6923 39052TIP3 OH273729 7.160 11.618 9.669 -0.3015 -0.0561 0.3289 39052TIP3 H173730 7.243 11.639 9.712 0.0270 0.6769 -0.6361 39052TIP3 H273731 7.100 11.599 9.741 0.4379 0.3879 1.0764 39053TIP3 OH273732 10.282 9.694 1.190 -0.0220 0.0855 -0.0046 39053TIP3 H173733 10.308 9.687 1.282 -0.0773 -0.4805 -0.0249 39053TIP3 H273734 10.188 9.714 1.194 -0.2671 -0.9989 0.0731 39054TIP3 OH273735 0.261 2.786 2.492 0.6617 0.7285 0.0949 39054TIP3 H173736 0.281 2.848 2.422 0.5209 -0.4333 -1.0231 39054TIP3 H273737 0.174 2.812 2.524 0.7008 1.2324 -0.2082 39055TIP3 OH273738 4.403 10.021 3.310 -0.0321 0.3179 -0.2985 39055TIP3 H173739 4.484 9.971 3.321 -1.0258 -1.3621 -0.2700 39055TIP3 H273740 4.402 10.079 3.386 0.7288 -0.2536 0.1791 39056TIP3 OH273741 3.086 6.060 9.588 0.1757 0.4244 -0.3730 39056TIP3 H173742 2.996 6.029 9.583 0.6072 -1.1516 0.7802 39056TIP3 H273743 3.137 5.993 9.541 0.8293 0.9062 -0.3743 39057TIP3 OH273744 7.112 4.421 1.482 -0.6758 0.0528 0.2781 39057TIP3 H173745 7.112 4.418 1.386 -1.5402 -1.1849 0.2942 39057TIP3 H273746 7.103 4.330 1.508 0.0431 0.3359 1.5550 39058TIP3 OH273747 4.788 3.263 12.671 -0.2728 0.2864 0.4935 39058TIP3 H173748 4.783 3.309 12.754 2.1297 0.5572 0.5424 39058TIP3 H273749 4.769 3.330 12.605 0.1764 0.6254 0.7074 39059TIP3 OH273750 0.075 3.939 12.967 0.2202 0.0719 0.0192 39059TIP3 H173751 -0.014 3.914 12.993 0.0240 0.1492 -0.5615 39059TIP3 H273752 0.120 3.956 13.050 -1.1343 2.9112 0.2766 39060TIP3 OH273753 4.814 2.648 9.827 0.3241 0.5978 0.4168 39060TIP3 H173754 4.838 2.687 9.911 3.1626 -3.3996 1.7494 39060TIP3 H273755 4.882 2.679 9.766 1.2256 -0.3428 0.9091 39061TIP3 OH273756 5.622 0.686 1.219 -0.1682 -0.1851 0.1615 39061TIP3 H173757 5.538 0.731 1.225 0.2713 0.4815 1.9377 39061TIP3 H273758 5.641 0.659 1.309 0.5487 -2.1810 -0.5312 39062TIP3 OH273759 4.109 3.731 3.282 0.4476 -0.0776 -0.0013 39062TIP3 H173760 4.061 3.740 3.199 -1.0381 0.0555 0.8322 39062TIP3 H273761 4.051 3.679 3.338 0.5135 1.4773 1.6001 39063TIP3 OH273762 10.698 10.766 2.560 -0.4471 -0.5454 0.4675 39063TIP3 H173763 10.707 10.721 2.644 -0.1918 -2.6091 -0.6078 39063TIP3 H273764 10.781 10.750 2.514 -0.6708 0.3447 -0.2967 39064TIP3 OH273765 9.650 11.725 8.946 0.2060 -0.6859 -0.1068 39064TIP3 H173766 9.560 11.750 8.924 -0.1413 -0.7221 1.1382 39064TIP3 H273767 9.700 11.741 8.867 -0.6175 0.8385 -0.3622 39065TIP3 OH273768 0.559 5.945 10.032 0.0865 -0.3468 -0.1766 39065TIP3 H173769 0.594 5.873 9.979 -0.5205 -0.9917 0.2756 39065TIP3 H273770 0.474 5.964 9.991 0.5350 0.5774 -0.7041 39066TIP3 OH273771 1.980 7.831 11.515 -0.2537 -0.5722 0.3444 39066TIP3 H173772 1.945 7.750 11.477 0.2427 -0.2033 -0.9343 39066TIP3 H273773 1.983 7.892 11.442 0.9678 0.0925 0.9324 39067TIP3 OH273774 10.902 4.168 2.995 0.3743 0.0345 0.1273 39067TIP3 H173775 10.896 4.104 2.924 -0.5643 0.7701 -0.4906 39067TIP3 H273776 10.825 4.150 3.049 0.7952 -0.1717 0.6634 39068TIP3 OH273777 11.333 10.738 2.574 -0.7598 0.3258 0.3977 39068TIP3 H173778 11.322 10.767 2.484 -1.6448 -0.2239 0.3105 39068TIP3 H273779 11.425 10.714 2.581 -0.0721 2.6602 0.3573 39069TIP3 OH273780 10.725 2.034 10.373 -0.4346 0.5130 -0.0128 39069TIP3 H173781 10.676 2.117 10.370 -0.8076 0.3123 0.3466 39069TIP3 H273782 10.812 2.059 10.405 0.2592 1.1160 -2.2177 39070TIP3 OH273783 5.243 7.924 12.480 0.5661 0.8606 -0.5293 39070TIP3 H173784 5.185 8.000 12.491 1.0644 1.0117 1.3601 39070TIP3 H273785 5.191 7.862 12.428 -0.9518 1.3439 0.3327 39071TIP3 OH273786 2.903 6.133 0.019 -0.0943 -0.3444 -0.4576 39071TIP3 H173787 2.954 6.052 0.014 -2.3827 -2.1463 2.3057 39071TIP3 H273788 2.944 6.182 0.090 0.0229 -0.0568 -0.7244 39072TIP3 OH273789 6.935 2.479 2.279 0.1224 0.2719 0.2331 39072TIP3 H173790 6.896 2.449 2.197 0.7633 -2.4251 0.8302 39072TIP3 H273791 6.869 2.459 2.346 1.0198 -0.9767 0.7890 39073TIP3 OH273792 4.381 8.818 9.116 0.0896 -0.8102 0.0716 39073TIP3 H173793 4.350 8.775 9.196 2.3969 0.9678 2.0710 39073TIP3 H273794 4.305 8.869 9.086 -1.2004 -2.4666 0.3419 39074TIP3 OH273795 0.968 3.975 13.026 -0.5686 -0.0909 -0.6996 39074TIP3 H173796 0.923 3.890 13.026 -1.2093 0.2297 -1.5826 39074TIP3 H273797 0.903 4.036 12.991 0.2308 0.5709 -1.0576 39075TIP3 OH273798 3.502 8.887 10.269 -0.2076 0.3254 0.3526 39075TIP3 H173799 3.582 8.902 10.219 1.0919 -1.8194 1.6595 39075TIP3 H273800 3.433 8.883 10.203 0.5612 3.0024 -0.7413 39076TIP3 OH273801 2.092 8.651 11.218 -0.1126 -0.7278 0.6602 39076TIP3 H173802 2.036 8.689 11.150 -0.6650 -1.9842 0.3943 39076TIP3 H273803 2.165 8.713 11.226 -0.2763 -0.3227 -0.7323 39077TIP3 OH273804 10.596 10.597 1.094 0.6120 -0.9693 -0.1700 39077TIP3 H173805 10.538 10.523 1.112 0.7176 -1.1072 -0.3973 39077TIP3 H273806 10.571 10.627 1.007 0.0351 -0.2361 0.2380 39078TIP3 OH273807 4.090 10.180 0.556 0.4368 -0.0597 0.3320 39078TIP3 H173808 4.064 10.256 0.503 -0.3583 -1.6947 -1.7727 39078TIP3 H273809 4.175 10.153 0.519 -0.7721 -2.0528 -1.1788 39079TIP3 OH273810 11.399 5.298 3.239 -0.8530 0.0956 0.3378 39079TIP3 H173811 11.355 5.323 3.320 -0.1497 -0.7711 1.0211 39079TIP3 H273812 11.421 5.205 3.252 -0.4589 0.0266 -0.7231 39080TIP3 OH273813 1.772 3.049 0.567 0.6469 -0.3001 0.0106 39080TIP3 H173814 1.747 3.134 0.531 -1.4181 -1.0899 -0.6125 39080TIP3 H273815 1.689 3.011 0.596 1.6573 -1.6999 1.1709 39081TIP3 OH273816 6.104 6.103 1.486 0.5306 0.3136 -0.0932 39081TIP3 H173817 6.130 6.072 1.573 1.6938 -0.3157 -0.6347 39081TIP3 H273818 6.054 6.030 1.449 1.2166 0.0126 -0.4564 39082TIP3 OH273819 7.196 0.352 1.996 0.1727 0.4180 0.4909 39082TIP3 H173820 7.138 0.339 1.921 -1.3884 -1.4306 1.9196 39082TIP3 H273821 7.147 0.412 2.053 0.0531 -0.4434 1.3077 39083TIP3 OH273822 7.728 4.181 2.055 0.5964 0.2531 -0.6679 39083TIP3 H173823 7.676 4.101 2.058 0.9568 0.0522 0.4857 39083TIP3 H273824 7.819 4.151 2.064 0.9256 0.6181 -2.4036 39084TIP3 OH273825 4.874 7.724 10.064 -0.9563 0.1574 0.4615 39084TIP3 H173826 4.924 7.800 10.091 -0.8203 -0.1531 1.0959 39084TIP3 H273827 4.940 7.663 10.030 -0.9225 -0.1665 1.0988 39085TIP3 OH273828 2.605 2.475 11.331 -0.2035 0.0582 -0.0524 39085TIP3 H173829 2.519 2.515 11.337 0.1574 0.8065 0.2627 39085TIP3 H273830 2.607 2.411 11.402 0.0294 1.0935 0.9014 39086TIP3 OH273831 8.748 0.801 9.883 0.1103 0.3640 -0.1660 39086TIP3 H173832 8.782 0.783 9.970 -0.7152 1.1880 0.3419 39086TIP3 H273833 8.656 0.777 9.887 0.0628 0.4225 -0.7991 39087TIP3 OH273834 9.381 8.291 11.992 -0.5546 0.1070 0.1194 39087TIP3 H173835 9.451 8.354 12.009 -1.5396 1.5286 -0.9160 39087TIP3 H273836 9.425 8.206 11.995 1.0980 0.9130 0.1244 39088TIP3 OH273837 11.520 0.559 10.674 0.1198 0.0669 -0.0946 39088TIP3 H173838 11.615 0.551 10.682 0.3373 2.7499 0.8487 39088TIP3 H273839 11.486 0.545 10.762 -0.3854 -0.9382 -0.4368 39089TIP3 OH273840 10.261 2.922 2.913 -0.0766 -0.1504 -0.0378 39089TIP3 H173841 10.253 3.016 2.927 -0.1662 0.0214 -1.1038 39089TIP3 H273842 10.347 2.911 2.873 0.2368 -0.6169 0.7453 39090TIP3 OH273843 3.917 9.534 1.827 -0.0266 0.6022 -0.5625 39090TIP3 H173844 3.857 9.515 1.754 -0.9013 0.9533 0.0447 39090TIP3 H273845 3.996 9.567 1.785 -0.4424 0.6153 -1.3630 39091TIP3 OH273846 0.676 2.649 2.097 -0.5687 -0.7151 0.1177 39091TIP3 H173847 0.708 2.562 2.117 0.4705 0.1775 2.7547 39091TIP3 H273848 0.589 2.653 2.138 -0.5728 -0.4744 0.0884 39092TIP3 OH273849 4.371 10.056 5.204 0.0076 0.0179 0.3807 39092TIP3 H173850 4.398 10.097 5.287 -1.1080 2.2998 -0.2986 39092TIP3 H273851 4.288 10.098 5.183 -1.0103 -2.3570 -0.6694 39093TIP3 OH273852 4.658 1.503 1.152 0.2738 -0.1707 -0.1858 39093TIP3 H173853 4.646 1.530 1.242 0.1870 1.7145 -0.7231 39093TIP3 H273854 4.577 1.458 1.129 -0.5533 1.1545 0.0691 39094TIP3 OH273855 4.529 8.193 11.663 0.0028 -0.1707 0.2599 39094TIP3 H173856 4.552 8.108 11.626 -1.4518 0.1424 -1.5366 39094TIP3 H273857 4.433 8.197 11.655 -0.0818 1.0912 1.5532 39095TIP3 OH273858 0.693 3.233 12.148 -0.1127 -0.1637 0.1667 39095TIP3 H173859 0.647 3.156 12.183 -1.4123 -0.8770 -2.7437 39095TIP3 H273860 0.719 3.206 12.059 -1.3051 2.9532 -1.2553 39096TIP3 OH273861 6.586 2.507 10.123 -0.1520 0.2865 -0.0095 39096TIP3 H173862 6.595 2.445 10.196 1.2793 -0.6301 -0.9260 39096TIP3 H273863 6.519 2.568 10.153 0.0500 -0.3395 1.8855 39097TIP3 OH273864 3.426 2.765 0.298 0.2942 0.5189 -0.9236 39097TIP3 H173865 3.378 2.828 0.351 -0.3203 -0.3575 -0.4034 39097TIP3 H273866 3.363 2.739 0.230 0.3572 0.1064 -0.8315 39098TIP3 OH273867 8.802 11.534 9.905 -0.1841 -0.2930 -0.0829 39098TIP3 H173868 8.890 11.499 9.893 0.9078 1.6833 1.5471 39098TIP3 H273869 8.799 11.610 9.847 -0.4421 0.2284 0.6035 39099TIP3 OH273870 3.033 10.385 10.089 0.0994 0.1246 0.0162 39099TIP3 H173871 3.096 10.324 10.128 -0.0445 1.0196 1.7699 39099TIP3 H273872 2.948 10.346 10.106 0.0851 -0.1400 -0.6368 39100TIP3 OH273873 10.528 0.042 1.339 0.1944 0.4358 0.4511 39100TIP3 H173874 10.447 0.040 1.289 0.8294 -1.3795 -0.6154 39100TIP3 H273875 10.502 0.069 1.427 -1.3881 0.8765 -0.1253 39101TIP3 OH273876 4.518 10.084 3.029 -0.1337 -0.1647 0.2829 39101TIP3 H173877 4.533 10.097 3.122 0.2759 -2.0663 0.5123 39101TIP3 H273878 4.595 10.121 2.987 2.4165 -3.9998 1.0848 39102TIP3 OH273879 3.800 8.858 11.274 0.4400 -0.2055 -0.4112 39102TIP3 H173880 3.705 8.869 11.278 0.6013 1.0790 0.9125 39102TIP3 H273881 3.814 8.795 11.204 -1.6064 -3.0295 1.4619 39103TIP3 OH273882 1.011 10.628 12.131 0.0141 -0.7163 -0.5009 39103TIP3 H173883 1.056 10.549 12.101 -0.5369 -0.8518 -0.9956 39103TIP3 H273884 1.033 10.635 12.224 -1.3058 -2.4147 -0.0205 39104TIP3 OH273885 3.397 8.785 3.638 0.3707 -0.5815 -0.0621 39104TIP3 H173886 3.485 8.816 3.658 0.5133 -1.0713 0.0866 39104TIP3 H273887 3.378 8.720 3.706 -0.1429 -0.4053 -0.0354 39105TIP3 OH273888 8.248 7.878 8.385 0.0404 -0.3747 -0.0586 39105TIP3 H173889 8.239 7.943 8.315 0.9766 0.3468 0.4553 39105TIP3 H273890 8.169 7.889 8.438 1.1450 1.9512 1.2827 39106TIP3 OH273891 6.377 1.488 2.226 -0.6290 -0.0909 -1.0631 39106TIP3 H173892 6.439 1.499 2.154 0.6365 1.0635 0.1617 39106TIP3 H273893 6.344 1.576 2.244 -1.0463 -0.3862 -0.3174 39107TIP3 OH273894 2.951 9.069 9.542 -0.2553 -0.1392 0.1275 39107TIP3 H173895 2.969 9.038 9.453 2.5146 -1.0203 0.9049 39107TIP3 H273896 2.915 9.157 9.530 -2.1801 -1.1142 -1.9065 39108TIP3 OH273897 5.730 7.897 3.033 -0.1654 -0.4014 0.3724 39108TIP3 H173898 5.668 7.969 3.035 2.0615 1.7930 -2.0971 39108TIP3 H273899 5.679 7.822 3.004 -1.8865 1.0277 -0.4552 39109TIP3 OH273900 3.017 9.529 11.659 0.5970 -0.0515 -0.5948 39109TIP3 H173901 3.033 9.436 11.646 2.6167 0.2527 -0.5984 39109TIP3 H273902 2.972 9.535 11.743 -0.1556 -1.0690 -0.9149 39110TIP3 OH273903 2.888 11.094 10.077 -0.5360 0.2341 0.1392 39110TIP3 H173904 2.847 11.159 10.020 0.4200 -0.2936 -1.2084 39110TIP3 H273905 2.850 11.011 10.049 -1.5791 0.1585 1.6944 39111TIP3 OH273906 2.373 9.689 11.562 -0.2637 0.0130 -0.0807 39111TIP3 H173907 2.323 9.624 11.610 -0.5551 0.6814 0.5302 39111TIP3 H273908 2.375 9.766 11.619 3.1035 -0.5709 0.8208 39112TIP3 OH273909 9.463 9.159 4.614 -0.5350 -0.4387 -0.2449 39112TIP3 H173910 9.518 9.101 4.561 -0.8105 -1.4963 0.5967 39112TIP3 H273911 9.384 9.108 4.630 -0.5236 -0.0726 1.0410 39113TIP3 OH273912 8.140 5.230 4.212 -0.0184 -0.2463 -0.0338 39113TIP3 H173913 8.115 5.159 4.271 -0.1782 -1.4992 -1.5291 39113TIP3 H273914 8.229 5.208 4.183 -0.9209 -1.2194 -2.3453 39114TIP3 OH273915 8.104 6.568 1.263 0.4620 -0.4336 0.6618 39114TIP3 H173916 8.167 6.510 1.220 1.5782 2.2726 -1.6242 39114TIP3 H273917 8.051 6.603 1.192 -3.0545 -1.7628 2.4121 39115TIP3 OH273918 10.700 8.047 0.193 0.6367 -0.3632 -0.5022 39115TIP3 H173919 10.707 8.138 0.222 0.4989 0.1843 -2.0661 39115TIP3 H273920 10.753 8.044 0.112 -0.2945 -1.3769 -1.0956 39116TIP3 OH273921 3.940 6.396 10.903 0.7422 0.4079 0.5864 39116TIP3 H173922 3.927 6.364 10.993 5.4973 1.8074 2.0923 39116TIP3 H273923 3.876 6.467 10.894 -0.0558 0.0648 2.7902 39117TIP3 OH273924 9.751 3.301 0.948 0.0686 -0.0223 0.7884 39117TIP3 H173925 9.742 3.342 0.862 0.1239 -0.5160 0.5419 39117TIP3 H273926 9.664 3.307 0.987 0.4889 1.9768 1.5279 39118TIP3 OH273927 5.163 9.610 8.874 -0.2251 -0.1917 0.9768 39118TIP3 H173928 5.249 9.615 8.833 -1.1434 1.0674 -0.9190 39118TIP3 H273929 5.142 9.700 8.899 -2.2640 0.1276 -1.4877 39119TIP3 OH273930 11.727 6.302 10.362 -0.4621 -0.5698 0.0062 39119TIP3 H173931 11.731 6.306 10.266 0.3758 0.7443 0.0675 39119TIP3 H273932 11.809 6.342 10.391 -0.3459 -1.6627 1.2833 39120TIP3 OH273933 0.257 1.075 2.435 -0.3429 -0.2650 0.6161 39120TIP3 H173934 0.171 1.044 2.405 -0.5464 0.3490 0.5479 39120TIP3 H273935 0.271 1.156 2.386 0.3932 -0.4866 0.4406 39121TIP3 OH273936 10.090 1.355 10.693 -0.1164 -0.1049 -0.1004 39121TIP3 H173937 10.160 1.388 10.637 0.9496 -2.4769 -0.2731 39121TIP3 H273938 10.015 1.412 10.674 0.8284 0.4824 -2.3385 39122TIP3 OH273939 5.641 4.461 1.542 -0.0441 0.1081 -0.1514 39122TIP3 H173940 5.554 4.422 1.533 0.5839 -1.4868 0.3808 39122TIP3 H273941 5.633 4.518 1.619 -0.4467 -0.5453 0.2980 39123TIP3 OH273942 1.855 5.009 11.878 -0.5580 0.3004 0.0041 39123TIP3 H173943 1.769 5.047 11.895 -0.8837 -0.9153 1.2275 39123TIP3 H273944 1.896 5.004 11.964 -0.6783 -2.3939 -0.0157 39124TIP3 OH273945 3.332 1.252 3.135 0.0033 -0.3833 0.7438 39124TIP3 H173946 3.406 1.307 3.113 0.5100 -1.7382 -1.2357 39124TIP3 H273947 3.370 1.166 3.153 -1.0657 -1.1823 -0.6021 39125TIP3 OH273948 5.846 10.576 0.456 -0.4639 0.2138 0.3283 39125TIP3 H173949 5.836 10.593 0.550 -1.2485 1.8515 -0.0131 39125TIP3 H273950 5.759 10.592 0.419 -0.8651 -3.0043 -0.3753 39126TIP3 OH273951 4.024 8.614 9.691 0.3803 -0.3153 0.5371 39126TIP3 H173952 4.119 8.622 9.700 0.2740 1.1983 0.4977 39126TIP3 H273953 3.988 8.676 9.754 -0.6152 -1.2806 0.9571 39127TIP3 OH273954 1.150 9.415 8.992 0.3323 0.1915 0.0073 39127TIP3 H173955 1.118 9.339 9.042 1.0960 -0.6158 -0.7024 39127TIP3 H273956 1.202 9.464 9.055 -0.4485 0.3194 0.5678 39128TIP3 OH273957 2.456 2.834 1.313 -0.0633 0.1454 -0.4126 39128TIP3 H173958 2.467 2.747 1.275 0.3161 0.0935 -0.1885 39128TIP3 H273959 2.541 2.854 1.352 -0.0363 0.7709 -0.7826 39129TIP3 OH273960 1.437 6.700 11.547 -0.0230 0.6523 0.5996 39129TIP3 H173961 1.424 6.788 11.511 -3.4452 -0.5529 -1.6204 39129TIP3 H273962 1.486 6.654 11.479 2.3317 0.8844 2.0326 39130TIP3 OH273963 1.219 8.401 10.064 -0.0866 -0.3277 -0.1784 39130TIP3 H173964 1.126 8.385 10.047 0.1296 -1.4269 -0.4123 39130TIP3 H273965 1.264 8.329 10.019 0.8861 0.2437 -0.1445 39131TIP3 OH273966 11.307 7.244 2.629 -0.8969 0.1507 -0.4598 39131TIP3 H173967 11.348 7.325 2.598 -0.5297 1.0265 2.0501 39131TIP3 H273968 11.367 7.212 2.696 -2.5121 -0.5394 0.7103 39132TIP3 OH273969 10.389 3.049 0.027 0.3086 -0.4044 0.0281 39132TIP3 H173970 10.415 2.957 0.016 -2.0732 -1.2272 0.6247 39132TIP3 H273971 10.380 3.060 0.122 -0.1942 0.2044 -0.0848 39133TIP3 OH273972 2.253 6.020 2.628 0.5611 -0.1266 -0.2612 39133TIP3 H173973 2.338 6.022 2.586 1.7976 1.3457 2.1171 39133TIP3 H273974 2.244 5.930 2.660 0.6995 -0.5792 -1.4546 39134TIP3 OH273975 0.749 6.512 2.687 0.4682 -0.0013 0.0017 39134TIP3 H173976 0.694 6.544 2.758 -0.9428 -0.1621 -0.9784 39134TIP3 H273977 0.836 6.504 2.726 -0.4829 -1.2126 2.0456 39135TIP3 OH273978 9.405 2.982 0.780 -0.3511 -0.4953 -0.3675 39135TIP3 H173979 9.349 3.003 0.855 1.1268 -1.2410 1.0014 39135TIP3 H273980 9.466 3.055 0.774 0.0579 -0.8284 -0.3131 39136TIP3 OH273981 3.251 7.394 10.237 0.0161 -0.2308 -0.1457 39136TIP3 H173982 3.260 7.428 10.148 0.2390 -0.8600 -0.3649 39136TIP3 H273983 3.336 7.410 10.278 -0.3243 0.7532 0.2049 39137TIP3 OH273984 2.452 9.354 11.339 -0.4037 0.2667 -0.0391 39137TIP3 H173985 2.441 9.446 11.314 -1.3138 0.2063 0.1129 39137TIP3 H273986 2.518 9.321 11.279 2.3594 1.8178 1.9355 39138TIP3 OH273987 7.328 1.281 1.114 0.7111 0.7262 0.0870 39138TIP3 H173988 7.298 1.346 1.177 1.1863 -0.5242 1.6550 39138TIP3 H273989 7.388 1.225 1.163 -1.2071 -2.1779 -0.5974 39139TIP3 OH273990 4.101 1.075 3.447 -0.7664 0.0765 0.1863 39139TIP3 H173991 4.153 1.127 3.508 -1.0567 1.6165 -0.8510 39139TIP3 H273992 4.021 1.054 3.496 0.3012 -1.3994 1.4047 39140TIP3 OH273993 7.649 9.026 2.055 -0.3220 -0.9663 0.4651 39140TIP3 H173994 7.562 8.995 2.077 -0.8586 0.4593 0.4973 39140TIP3 H273995 7.635 9.084 1.980 0.5441 -0.4712 0.6753 39141TIP3 OH273996 10.292 0.448 2.124 -0.3317 -0.7393 -1.1464 39141TIP3 H173997 10.203 0.414 2.123 -1.2637 1.2707 1.6247 39141TIP3 H273998 10.347 0.371 2.138 -2.0309 -1.6571 1.2267 39142TIP3 OH273999 7.813 3.907 3.239 -0.4683 -0.4370 0.4573 39142TIP3 H174000 7.899 3.908 3.281 -1.4247 0.2578 2.5472 39142TIP3 H274001 7.777 3.821 3.257 -0.2242 -0.7509 -0.4707 39143TIP3 OH274002 11.586 1.717 1.897 0.0513 0.4883 -0.4687 39143TIP3 H174003 11.520 1.714 1.828 -2.2304 -0.8646 1.5919 39143TIP3 H274004 11.596 1.810 1.917 -1.2956 0.7345 -0.8366 39144TIP3 OH274005 5.449 0.458 1.192 -0.2713 -0.8265 0.0708 39144TIP3 H174006 5.425 0.510 1.269 1.1818 0.6492 -0.4295 39144TIP3 H274007 5.538 0.429 1.210 0.1499 -0.3102 -1.1397 39145TIP3 OH274008 0.210 11.217 3.831 0.4880 0.3440 0.1404 39145TIP3 H174009 0.227 11.288 3.769 -0.2877 1.9970 1.7514 39145TIP3 H274010 0.238 11.138 3.784 0.3078 1.5500 -2.1515 39146TIP3 OH274011 5.427 4.394 4.870 0.0611 0.0333 0.7849 39146TIP3 H174012 5.445 4.330 4.801 0.4963 -0.6791 1.5415 39146TIP3 H274013 5.349 4.359 4.914 -0.4923 0.7277 0.3758 39147TIP3 OH274014 8.908 0.458 12.375 0.4110 0.5906 0.1107 39147TIP3 H174015 8.899 0.518 12.449 -0.1535 1.0949 -0.3481 39147TIP3 H274016 8.832 0.401 12.381 0.3926 0.5981 -0.0525 39148TIP3 OH274017 9.201 4.682 12.568 -0.2510 -0.2167 -0.2617 39148TIP3 H174018 9.292 4.655 12.557 0.1959 0.2920 1.7760 39148TIP3 H274019 9.204 4.778 12.574 -1.0980 -0.0885 -1.3807 39149TIP3 OH274020 1.356 10.077 0.087 0.3876 -0.0813 -0.0393 39149TIP3 H174021 1.273 10.104 0.125 0.4683 0.1840 -0.0462 39149TIP3 H274022 1.356 9.981 0.092 0.8894 -0.0255 1.6916 39150TIP3 OH274023 6.041 10.230 10.390 -0.3989 -0.1315 -0.2394 39150TIP3 H174024 6.011 10.296 10.452 0.4073 0.9994 -1.0140 39150TIP3 H274025 6.081 10.280 10.319 -0.4133 -1.4240 -1.2052 39151TIP3 OH274026 9.888 5.695 10.940 0.2439 -0.3394 -0.0938 39151TIP3 H174027 9.905 5.785 10.912 -0.5141 -0.2548 -0.3027 39151TIP3 H274028 9.805 5.699 10.987 0.3788 -0.8766 0.2095 39152TIP3 OH274029 3.667 1.739 8.765 0.2553 0.1019 0.3557 39152TIP3 H174030 3.600 1.735 8.697 -0.9628 -1.1433 1.5471 39152TIP3 H274031 3.724 1.664 8.747 0.1540 -0.0060 0.4800 39153TIP3 OH274032 7.550 0.320 12.723 -0.4232 -0.6310 -0.1907 39153TIP3 H174033 7.561 0.226 12.736 -1.0168 -0.6172 0.4394 39153TIP3 H274034 7.554 0.331 12.628 1.3784 -1.0564 -0.1913 39154TIP3 OH274035 6.674 5.961 2.495 -0.1057 0.3576 0.3453 39154TIP3 H174036 6.647 5.871 2.512 0.8846 0.0168 0.1342 39154TIP3 H274037 6.646 6.009 2.573 -0.3035 -0.2009 0.6263 39155TIP3 OH274038 0.992 4.979 0.481 0.1882 0.0255 0.0371 39155TIP3 H174039 0.905 4.999 0.445 0.3708 -0.6797 -0.8143 39155TIP3 H274040 1.008 5.050 0.544 -0.6753 0.5865 -0.3525 39156TIP3 OH274041 1.618 5.863 9.042 0.5034 -0.2616 0.1790 39156TIP3 H174042 1.680 5.935 9.048 -0.4990 0.6727 -0.3071 39156TIP3 H274043 1.557 5.878 9.114 0.6626 -0.9980 0.4730 39157TIP3 OH274044 10.256 10.234 3.286 0.5003 -0.3657 -0.2967 39157TIP3 H174045 10.223 10.144 3.291 -0.0027 -0.1286 1.1710 39157TIP3 H274046 10.292 10.242 3.198 1.9410 -2.4809 0.0276 39158TIP3 OH274047 5.576 3.610 0.054 -0.7564 -0.4305 -0.5761 39158TIP3 H174048 5.670 3.594 0.053 -0.5882 0.5391 -2.1497 39158TIP3 H274049 5.552 3.604 0.147 1.2137 1.4550 0.1213 39159TIP3 OH274050 2.808 10.034 10.872 -0.2439 -0.2691 -0.3845 39159TIP3 H174051 2.791 10.048 10.965 0.9926 -0.4060 -0.1202 39159TIP3 H274052 2.864 10.107 10.846 -0.7800 -0.0995 -1.0882 39160TIP3 OH274053 0.769 9.633 12.256 0.4655 -0.6585 0.4984 39160TIP3 H174054 0.717 9.690 12.200 -0.5186 -1.8685 0.1246 39160TIP3 H274055 0.814 9.692 12.317 2.5523 0.8652 -2.2749 39161TIP3 OH274056 7.006 10.623 3.516 -0.3755 0.0008 -0.6237 39161TIP3 H174057 7.070 10.633 3.445 1.7902 -0.7763 1.1220 39161TIP3 H274058 6.969 10.536 3.504 2.1275 -1.3568 0.7507 39162TIP3 OH274059 11.307 11.413 1.181 0.4867 -0.0788 -0.1351 39162TIP3 H174060 11.305 11.499 1.224 0.8726 0.2754 -0.8116 39162TIP3 H274061 11.218 11.400 1.150 -0.2918 -1.1586 2.3070 39163TIP3 OH274062 1.263 0.433 12.891 0.2337 0.3940 0.1427 39163TIP3 H174063 1.269 0.524 12.921 1.8216 0.1388 0.6626 39163TIP3 H274064 1.351 0.411 12.860 -0.3684 -0.6638 -0.9223 39164TIP3 OH274065 2.845 4.610 11.517 -0.1079 0.3421 -0.1086 39164TIP3 H174066 2.896 4.654 11.585 -0.7921 -0.2802 0.8358 39164TIP3 H274067 2.761 4.657 11.516 -0.0058 0.5179 -0.7178 39165TIP3 OH274068 3.839 11.375 1.623 -0.4416 0.0712 -0.0002 39165TIP3 H174069 3.791 11.424 1.557 -2.3339 0.0447 1.2691 39165TIP3 H274070 3.779 11.306 1.650 1.3630 -1.6956 -0.2411 39166TIP3 OH274071 11.802 9.533 2.875 0.6360 -0.2720 0.0858 39166TIP3 H174072 11.827 9.601 2.939 0.3452 0.6800 -0.7897 39166TIP3 H274073 11.754 9.468 2.927 -0.3124 0.8811 0.7059 39167TIP3 OH274074 2.570 5.591 2.347 -0.5842 0.2824 -0.2852 39167TIP3 H174075 2.561 5.646 2.424 -3.0305 1.4901 -1.3332 39167TIP3 H274076 2.603 5.507 2.380 1.2305 1.6595 1.6159 39168TIP3 OH274077 2.514 7.749 10.045 0.2355 -0.4347 0.1165 39168TIP3 H174078 2.479 7.838 10.046 0.3338 -0.3231 2.8950 39168TIP3 H274079 2.609 7.760 10.054 0.2834 -0.8272 0.1164 39169TIP3 OH274080 5.773 6.883 11.601 -0.3959 0.5428 -0.4468 39169TIP3 H174081 5.708 6.950 11.624 -0.7492 -0.4977 1.8145 39169TIP3 H274082 5.721 6.805 11.583 0.1565 -0.2480 1.1926 39170TIP3 OH274083 8.626 3.651 10.628 -0.2892 -0.4204 -0.1202 39170TIP3 H174084 8.699 3.590 10.628 0.0026 -0.0887 -0.9598 39170TIP3 H274085 8.565 3.617 10.694 -0.5340 -2.0891 -1.1588 39171TIP3 OH274086 10.861 2.947 9.457 -0.3477 -0.1034 0.1781 39171TIP3 H174087 10.821 2.872 9.414 0.0491 -1.1574 1.5425 39171TIP3 H274088 10.937 2.910 9.503 -0.4649 1.0159 1.3412 39172TIP3 OH274089 9.574 9.147 8.602 -0.2980 -0.5651 0.5973 39172TIP3 H174090 9.559 9.057 8.629 2.7317 -1.2339 0.4162 39172TIP3 H274091 9.498 9.169 8.548 -0.6876 -3.3293 -0.1143 39173TIP3 OH274092 5.787 4.959 0.366 -0.0278 -0.1290 0.0219 39173TIP3 H174093 5.765 4.874 0.405 0.1249 -0.0060 0.3836 39173TIP3 H274094 5.830 5.007 0.437 0.8112 -0.1207 -0.4857 39174TIP3 OH274095 2.985 7.776 8.964 0.1622 -0.1372 0.6099 39174TIP3 H174096 3.051 7.747 9.026 1.5655 -0.1906 -0.8524 39174TIP3 H274097 2.994 7.872 8.962 -0.8773 0.0006 1.5303 39175TIP3 OH274098 3.141 4.824 12.508 -0.0736 -0.6984 0.0504 39175TIP3 H174099 3.132 4.734 12.538 -0.7255 -0.5992 0.1695 39175TIP3 H274100 3.052 4.850 12.482 0.0519 0.0056 0.3022 39176TIP3 OH274101 1.436 4.401 2.047 0.0146 0.3083 -0.6110 39176TIP3 H174102 1.400 4.317 2.020 -0.0317 0.1994 -0.2051 39176TIP3 H274103 1.417 4.460 1.973 0.5051 -0.1590 -1.1151 39177TIP3 OH274104 8.927 9.895 12.059 0.2406 -0.3758 0.1464 39177TIP3 H174105 8.843 9.864 12.026 0.9262 -0.2942 -1.8218 39177TIP3 H274106 8.988 9.824 12.038 1.1524 0.7228 -1.0917 39178TIP3 OH274107 9.263 3.119 2.315 0.1657 -0.1883 0.4101 39178TIP3 H174108 9.206 3.100 2.390 -1.2738 -1.1203 -0.8530 39178TIP3 H274109 9.283 3.033 2.278 -1.2647 0.3293 -1.7339 39179TIP3 OH274110 1.270 0.753 10.054 -0.0886 -0.1804 0.5538 39179TIP3 H174111 1.220 0.694 10.110 -0.2889 0.7715 1.4032 39179TIP3 H274112 1.362 0.728 10.070 -0.1970 -0.7870 0.2849 39180TIP3 OH274113 9.745 3.909 3.440 -0.3485 0.2799 -0.5443 39180TIP3 H174114 9.736 3.953 3.355 0.0633 0.2380 -0.6107 39180TIP3 H274115 9.666 3.934 3.488 0.5578 2.3529 -0.0231 39181TIP3 OH274116 0.556 0.926 12.096 -0.7856 0.1321 0.1963 39181TIP3 H174117 0.562 0.881 12.180 2.0533 -0.6143 -0.2966 39181TIP3 H274118 0.611 1.004 12.106 2.7018 -1.8044 -1.9122 39182TIP3 OH274119 9.758 2.189 2.008 0.3140 -0.4097 0.4269 39182TIP3 H174120 9.669 2.200 2.043 -0.1444 -2.1418 -0.0657 39182TIP3 H274121 9.771 2.264 1.952 -0.1999 0.7272 1.7663 39183TIP3 OH274122 6.347 10.159 10.594 0.4463 0.2538 -0.2858 39183TIP3 H174123 6.338 10.075 10.637 -1.2204 0.3979 -0.2867 39183TIP3 H274124 6.371 10.220 10.664 -0.1612 0.1073 0.0509 39184TIP3 OH274125 0.268 4.389 3.079 -0.1471 -0.1426 0.2467 39184TIP3 H174126 0.198 4.398 3.014 0.7460 1.5787 -0.5387 39184TIP3 H274127 0.319 4.314 3.049 -0.4066 -0.0648 -0.4087 39185TIP3 OH274128 4.636 9.632 4.060 0.3335 0.0011 -0.2727 39185TIP3 H174129 4.649 9.681 3.979 1.3135 -0.9582 -0.7336 39185TIP3 H274130 4.692 9.675 4.124 -1.3300 1.4915 0.2647 39186TIP3 OH274131 3.568 10.700 10.485 0.0434 0.1289 0.1195 39186TIP3 H174132 3.611 10.631 10.435 0.2965 -1.7167 2.6447 39186TIP3 H274133 3.567 10.776 10.427 1.3630 -1.4774 -2.1536 39187TIP3 OH274134 4.643 0.646 1.401 -0.4181 0.1074 0.4012 39187TIP3 H174135 4.595 0.566 1.377 -0.3433 0.3387 -0.5257 39187TIP3 H274136 4.596 0.716 1.357 0.9569 0.3055 -0.7970 39188TIP3 OH274137 1.168 10.827 4.514 0.1274 -0.2500 0.5178 39188TIP3 H174138 1.227 10.899 4.534 -2.0361 2.3564 -1.6297 39188TIP3 H274139 1.200 10.793 4.430 -1.3395 1.2872 -0.7436 39189TIP3 OH274140 1.627 2.761 10.009 -0.1226 0.3512 0.0766 39189TIP3 H174141 1.532 2.755 9.997 0.0352 -0.6228 -0.9036 39189TIP3 H274142 1.652 2.675 10.043 0.1990 1.2176 2.2062 39190TIP3 OH274143 4.900 10.659 9.416 0.9240 0.5598 0.1853 39190TIP3 H174144 4.942 10.573 9.423 -0.5728 -0.2624 -0.5353 39190TIP3 H274145 4.947 10.714 9.480 -0.3801 -1.7108 3.3706 39191TIP3 OH274146 2.169 7.177 8.188 -0.1355 -0.3765 -0.0581 39191TIP3 H174147 2.152 7.117 8.261 0.8049 0.2111 0.6614 39191TIP3 H274148 2.264 7.185 8.185 -0.2455 1.3162 0.0700 39192TIP3 OH274149 6.697 0.893 9.752 -0.3728 -0.0617 -0.7822 39192TIP3 H174150 6.771 0.836 9.773 0.4575 0.9876 -0.7403 39192TIP3 H274151 6.721 0.933 9.669 -0.5124 0.9029 -0.3706 39193TIP3 OH274152 9.785 1.774 9.439 -0.1974 -0.5684 0.6477 39193TIP3 H174153 9.734 1.695 9.458 -1.2277 -0.8102 -2.6100 39193TIP3 H274154 9.719 1.843 9.432 0.1156 -0.4172 -1.2850 39194TIP3 OH274155 0.635 8.753 12.249 0.3894 0.3004 -0.0433 39194TIP3 H174156 0.650 8.702 12.169 -0.1133 -2.1920 1.3591 39194TIP3 H274157 0.599 8.836 12.218 -0.5174 -0.8752 -2.3600 39195TIP3 OH274158 3.945 2.502 10.321 0.4523 0.2588 -0.1322 39195TIP3 H174159 4.014 2.531 10.381 0.7933 -0.6216 -0.0888 39195TIP3 H274160 3.873 2.564 10.336 0.6752 0.2904 0.8991 39196TIP3 OH274161 2.926 11.053 0.406 -0.3359 0.5674 -0.4179 39196TIP3 H174162 2.915 10.970 0.359 1.0503 -1.1190 1.9909 39196TIP3 H274163 2.837 11.085 0.421 -0.8396 0.8335 -3.4471 39197TIP3 OH274164 3.614 11.446 5.087 0.1230 0.0468 0.6894 39197TIP3 H174165 3.577 11.471 5.172 0.0621 0.8213 0.4483 39197TIP3 H274166 3.602 11.351 5.082 -0.3119 0.0598 1.3359 39198TIP3 OH274167 0.121 6.053 11.070 -0.2026 -0.6183 -0.0876 39198TIP3 H174168 0.159 5.967 11.087 -0.5808 -0.7732 -0.0071 39198TIP3 H274169 0.037 6.034 11.027 -1.1994 -0.3651 1.6618 39199TIP3 OH274170 11.650 3.301 10.835 -0.1749 0.4005 -0.2819 39199TIP3 H174171 11.556 3.306 10.852 -0.2120 1.6327 -0.7942 39199TIP3 H274172 11.686 3.259 10.913 -0.8891 1.8835 0.9005 39200TIP3 OH274173 0.291 4.666 10.647 -0.2970 0.0360 0.2350 39200TIP3 H174174 0.236 4.591 10.625 -0.9165 0.0824 1.5496 39200TIP3 H274175 0.334 4.689 10.565 -1.2017 -0.8537 -0.5093 39201TIP3 OH274176 10.019 11.342 0.683 0.3466 -0.2934 -0.1511 39201TIP3 H174177 9.992 11.416 0.627 -1.0252 0.2438 1.1553 39201TIP3 H274178 9.981 11.362 0.769 0.9077 -1.9727 0.5244 39202TIP3 OH274179 9.863 11.678 4.237 0.5158 -0.5088 0.0488 39202TIP3 H174180 9.778 11.649 4.202 0.3044 1.8361 -1.6240 39202TIP3 H274181 9.844 11.702 4.327 -1.1708 1.8071 -0.8227 39203TIP3 OH274182 9.607 6.511 10.918 0.1852 -0.6139 0.2677 39203TIP3 H174183 9.554 6.544 10.846 -0.3142 -2.5981 -0.3379 39203TIP3 H274184 9.572 6.424 10.936 -1.2722 0.5799 4.4776 39204TIP3 OH274185 7.224 9.316 12.091 0.2611 -0.1850 0.2729 39204TIP3 H174186 7.131 9.295 12.094 0.4800 -1.2480 0.2482 39204TIP3 H274187 7.265 9.247 12.144 1.0351 0.2213 0.2114 39205TIP3 OH274188 3.962 11.565 0.779 0.1196 0.1090 0.3406 39205TIP3 H174189 3.915 11.566 0.696 -0.1326 -0.9753 0.4519 39205TIP3 H274190 3.898 11.596 0.843 0.2020 0.5987 0.1893 39206TIP3 OH274191 6.987 3.232 9.636 -0.0676 -0.5137 -0.2339 39206TIP3 H174192 6.978 3.144 9.601 -1.4685 -0.1712 -0.8232 39206TIP3 H274193 6.915 3.241 9.698 0.9370 -0.2736 0.9367 39207TIP3 OH274194 4.143 1.453 8.729 -0.6012 0.1956 -0.1374 39207TIP3 H174195 4.185 1.503 8.798 0.7139 -0.4053 -0.4686 39207TIP3 H274196 4.200 1.376 8.716 -2.1284 -0.9798 -0.1850 39208TIP3 OH274197 10.778 3.155 9.664 0.0841 0.6339 -0.2654 39208TIP3 H174198 10.727 3.199 9.597 -1.0495 -0.5194 -0.2086 39208TIP3 H274199 10.833 3.093 9.616 -0.0708 0.4493 -0.2116 39209TIP3 OH274200 11.456 9.114 2.806 -0.2533 0.3905 -0.0271 39209TIP3 H174201 11.373 9.128 2.760 -0.0241 0.7917 -0.3260 39209TIP3 H274202 11.465 9.191 2.862 -1.2763 -0.7914 1.8508 39210TIP3 OH274203 1.447 0.915 1.399 0.0003 -0.2002 0.1495 39210TIP3 H174204 1.415 0.983 1.458 2.2889 1.5852 -0.4859 39210TIP3 H274205 1.428 0.949 1.311 0.0159 -1.0105 -0.1771 39211TIP3 OH274206 4.969 5.501 4.250 0.5226 0.1510 0.3549 39211TIP3 H174207 4.894 5.542 4.293 -0.3175 0.2045 -1.0765 39211TIP3 H274208 5.025 5.574 4.225 0.3533 0.2212 0.1788 39212TIP3 OH274209 3.893 10.115 8.041 -0.0533 0.6416 -0.1241 39212TIP3 H174210 3.970 10.165 8.069 -0.0600 0.6243 -0.0751 39212TIP3 H274211 3.834 10.119 8.116 0.5135 -0.6398 0.4215 39213TIP3 OH274212 11.324 2.192 0.096 0.2379 -0.0453 -0.2662 39213TIP3 H174213 11.280 2.247 0.161 -1.2240 0.0728 -1.3234 39213TIP3 H274214 11.357 2.118 0.147 -2.4341 -0.8807 0.4092 39214TIP3 OH274215 2.858 11.456 3.961 -0.2741 0.1360 0.0313 39214TIP3 H174216 2.855 11.551 3.955 0.5295 0.2019 0.4688 39214TIP3 H274217 2.856 11.437 4.054 1.2000 -0.1725 0.0334 39215TIP3 OH274218 2.893 4.734 0.195 0.2113 -0.2020 0.5840 39215TIP3 H174219 2.899 4.658 0.137 -0.8709 0.1880 -0.0638 39215TIP3 H274220 2.800 4.751 0.203 0.4422 1.1411 0.6235 39216TIP3 OH274221 0.370 9.966 7.855 0.4239 0.2581 0.1770 39216TIP3 H174222 0.464 9.966 7.875 0.5855 -1.7499 -0.3114 39216TIP3 H274223 0.338 9.883 7.890 -0.8166 0.1129 -1.1892 39217TIP3 OH274224 11.607 10.316 10.307 0.3060 -0.0618 0.4133 39217TIP3 H174225 11.524 10.356 10.280 1.9291 1.9410 -2.1126 39217TIP3 H274226 11.653 10.386 10.353 1.0306 -0.8388 0.8949 39218TIP3 OH274227 3.534 0.107 9.842 -0.4646 0.0430 0.0984 39218TIP3 H174228 3.600 0.152 9.894 -0.3309 1.4165 -1.1971 39218TIP3 H274229 3.578 0.029 9.809 0.4332 0.7814 -0.4948 39219TIP3 OH274230 1.239 6.301 3.018 -0.0172 0.3902 0.6725 39219TIP3 H174231 1.270 6.308 3.108 0.6822 -2.8718 0.8071 39219TIP3 H274232 1.202 6.387 2.998 2.2511 2.0690 3.1086 39220TIP3 OH274233 2.717 1.485 11.997 -0.2819 0.5248 -0.2812 39220TIP3 H174234 2.805 1.522 11.991 -0.5372 1.0489 -0.8885 39220TIP3 H274235 2.683 1.488 11.908 -1.5769 1.9647 0.2027 39221TIP3 OH274236 10.435 2.382 10.197 0.4928 -0.4079 -0.0710 39221TIP3 H174237 10.418 2.408 10.106 0.9709 -0.3699 -0.1557 39221TIP3 H274238 10.425 2.463 10.247 0.5883 -0.3504 -0.1432 39222TIP3 OH274239 6.934 4.209 4.163 -0.2488 -0.1202 -0.4701 39222TIP3 H174240 6.885 4.261 4.099 0.8749 -0.1917 -1.4138 39222TIP3 H274241 6.956 4.128 4.116 2.9901 0.9367 -1.0116 39223TIP3 OH274242 6.275 3.686 0.263 0.1099 0.4097 -0.3968 39223TIP3 H174243 6.366 3.692 0.292 0.6524 0.2545 -1.9846 39223TIP3 H274244 6.269 3.599 0.223 -1.0992 -0.0991 0.8414 39224TIP3 OH274245 4.324 1.920 2.249 -0.2885 -0.5645 0.7036 39224TIP3 H174246 4.347 1.934 2.341 1.4382 0.2084 0.2085 39224TIP3 H274247 4.291 1.831 2.246 -1.3590 -0.2704 2.2298 39225TIP3 OH274248 2.539 8.278 12.193 -0.0950 0.3675 0.4070 39225TIP3 H174249 2.553 8.364 12.153 -0.4929 0.8568 1.2815 39225TIP3 H274250 2.599 8.220 12.147 -0.7973 0.8108 -1.1691 39226TIP3 OH274251 8.603 5.404 3.244 0.4416 -0.1590 -0.1821 39226TIP3 H174252 8.586 5.457 3.322 0.5242 -0.9793 0.4096 39226TIP3 H274253 8.528 5.419 3.188 -1.0078 -1.6699 1.2413 39227TIP3 OH274254 6.487 8.082 1.991 0.3626 0.2273 -0.2388 39227TIP3 H174255 6.571 8.088 2.037 0.7004 0.5323 -0.8755 39227TIP3 H274256 6.438 8.016 2.039 0.5855 0.7587 0.7358 39228TIP3 OH274257 2.791 0.508 12.982 0.3085 0.5814 -0.2704 39228TIP3 H174258 2.866 0.466 12.940 -0.0604 -2.2038 1.5592 39228TIP3 H274259 2.716 0.482 12.928 0.1380 -0.8035 0.5946 39229TIP3 OH274260 2.289 3.687 4.562 -0.4543 -0.1387 0.1403 39229TIP3 H174261 2.322 3.597 4.566 -1.5284 -0.6528 -1.4952 39229TIP3 H274262 2.219 3.690 4.627 -1.3089 -0.9032 -0.7233 39230TIP3 OH274263 1.555 5.240 1.993 -0.2797 -0.2045 0.5340 39230TIP3 H174264 1.609 5.221 2.069 -0.6096 0.1011 0.8484 39230TIP3 H274265 1.546 5.335 1.992 0.7254 -0.0945 -0.5947 39231TIP3 OH274266 4.262 9.653 3.596 -0.3631 -0.6637 -0.3856 39231TIP3 H174267 4.200 9.593 3.639 -1.4840 1.1373 0.6291 39231TIP3 H274268 4.206 9.716 3.551 0.7602 0.3126 -0.4427 39232TIP3 OH274269 0.620 9.139 2.277 0.3866 0.3526 -0.1200 39232TIP3 H174270 0.583 9.070 2.221 -2.3325 1.7766 -0.2335 39232TIP3 H274271 0.705 9.157 2.238 0.5147 -1.8137 -1.0338 39233TIP3 OH274272 11.148 7.089 10.409 -0.8946 0.4785 0.5394 39233TIP3 H174273 11.244 7.081 10.411 -0.8451 1.0618 0.6737 39233TIP3 H274274 11.121 7.085 10.501 -0.9767 0.5398 0.5188 39234TIP3 OH274275 9.979 5.340 11.581 0.2253 0.0811 -0.0650 39234TIP3 H174276 9.965 5.396 11.658 1.0116 -0.7258 0.6962 39234TIP3 H274277 10.014 5.400 11.515 -1.5051 1.0062 -0.1905 39235TIP3 OH274278 8.965 10.285 0.973 -0.5593 0.3425 -0.0399 39235TIP3 H174279 8.871 10.303 0.964 -0.8262 -1.2813 -0.8387 39235TIP3 H274280 9.007 10.360 0.930 -1.5613 0.0804 -1.5920 39236TIP3 OH274281 5.690 10.315 2.925 0.5276 0.3735 0.6967 39236TIP3 H174282 5.777 10.349 2.905 1.7389 -2.0098 1.5980 39236TIP3 H274283 5.692 10.297 3.019 -1.1446 0.7413 0.8423 39237TIP3 OH274284 8.281 8.648 12.054 0.9115 -1.0032 0.2113 39237TIP3 H174285 8.211 8.610 12.001 0.4375 2.0361 -1.6291 39237TIP3 H274286 8.340 8.575 12.074 -0.4546 -2.8327 -2.0105 39238TIP3 OH274287 11.488 7.510 12.056 -0.6210 0.4782 0.1998 39238TIP3 H174288 11.557 7.446 12.075 0.4334 1.9860 1.7462 39238TIP3 H274289 11.526 7.595 12.080 -2.9401 1.4007 0.9645 39239TIP3 OH274290 0.590 8.703 1.200 -0.6288 0.3933 0.4121 39239TIP3 H174291 0.659 8.644 1.171 0.6226 2.0397 -0.1156 39239TIP3 H274292 0.627 8.791 1.190 -2.6151 1.3229 0.6162 39240TIP3 OH274293 6.905 7.702 9.187 0.0942 -0.7261 -0.3730 39240TIP3 H174294 6.949 7.783 9.215 -1.2522 -0.4649 1.0939 39240TIP3 H274295 6.954 7.675 9.109 2.4884 -0.1434 0.8234 39241TIP3 OH274296 1.885 10.273 10.769 -0.1530 -0.2136 0.1020 39241TIP3 H174297 1.975 10.289 10.796 0.1151 -2.3861 0.6931 39241TIP3 H274298 1.891 10.203 10.704 -1.3229 0.5650 -0.8845 39242TIP3 OH274299 1.005 2.445 0.182 -0.0153 0.0966 -0.3172 39242TIP3 H174300 1.030 2.458 0.274 1.7469 -0.1396 -0.7361 39242TIP3 H274301 1.081 2.474 0.132 0.1273 -2.2427 -1.6049 39243TIP3 OH274302 0.691 1.924 0.669 -0.2041 -0.0412 -0.3038 39243TIP3 H174303 0.740 1.859 0.720 -0.6726 -0.8463 -0.8657 39243TIP3 H274304 0.757 1.989 0.644 -0.1943 1.1668 2.4900 39244TIP3 OH274305 8.024 5.455 10.221 0.1240 0.1271 -0.4105 39244TIP3 H174306 8.062 5.532 10.264 -1.3616 0.3821 0.5260 39244TIP3 H274307 7.953 5.427 10.279 -0.9882 -0.4345 -1.9513 39245TIP3 OH274308 7.022 6.619 12.749 0.8684 0.4853 -0.4605 39245TIP3 H174309 6.928 6.610 12.737 1.1189 -0.7513 -1.9243 39245TIP3 H274310 7.047 6.544 12.803 1.4479 -1.4321 -3.1821 39246TIP3 OH274311 3.326 2.567 2.135 -0.0488 -0.1953 -0.5355 39246TIP3 H174312 3.364 2.491 2.092 0.2934 -0.7883 0.7566 39246TIP3 H274313 3.401 2.624 2.153 -0.2684 0.3409 -1.2464 39247TIP3 OH274314 3.189 6.303 9.891 0.0437 0.8918 -0.2754 39247TIP3 H174315 3.128 6.243 9.933 0.3948 0.2876 -0.6191 39247TIP3 H274316 3.165 6.302 9.799 -1.9364 3.6268 0.0895 39248TIP3 OH274317 10.257 3.260 1.265 -0.2307 0.2343 -0.1912 39248TIP3 H174318 10.237 3.233 1.354 -1.3869 -0.9759 -0.7920 39248TIP3 H274319 10.284 3.180 1.220 0.7802 0.9018 -0.8295 39249TIP3 OH274320 6.419 9.412 12.641 -0.6773 -0.0168 0.2337 39249TIP3 H174321 6.489 9.465 12.678 0.1097 -0.1584 -0.9703 39249TIP3 H274322 6.372 9.377 12.716 0.1599 0.5956 1.0589 39250TIP3 OH274323 1.917 7.718 8.427 0.1173 -0.4662 -0.0281 39250TIP3 H174324 1.912 7.809 8.454 -1.5686 -0.8397 1.0998 39250TIP3 H274325 1.895 7.668 8.506 -0.7952 -1.7824 -1.0562 39251TIP3 OH274326 6.708 10.751 3.257 0.0119 0.3740 -0.3143 39251TIP3 H174327 6.754 10.675 3.221 -2.2834 -0.3530 -1.9608 39251TIP3 H274328 6.669 10.794 3.181 -2.3941 0.6339 0.9469 39252TIP3 OH274329 1.940 10.135 12.365 -0.4174 0.1393 0.6751 39252TIP3 H174330 1.887 10.215 12.361 0.6670 0.8736 0.3238 39252TIP3 H274331 1.957 10.123 12.458 -1.2872 -0.1723 0.8006 39253TIP3 OH274332 0.813 1.006 2.579 0.0167 0.0305 -0.0888 39253TIP3 H174333 0.730 0.966 2.603 -0.2456 0.0994 -0.8477 39253TIP3 H274334 0.838 1.059 2.655 -0.7198 0.1529 0.0695 39254TIP3 OH274335 11.421 0.298 3.091 -0.7796 -0.0887 -0.0400 39254TIP3 H174336 11.474 0.220 3.075 -0.4546 0.2760 -0.8006 39254TIP3 H274337 11.482 0.361 3.130 -1.2687 -0.5311 1.4923 39255TIP3 OH274338 3.044 5.023 4.235 -0.1128 -0.0644 -0.2428 39255TIP3 H174339 3.008 5.077 4.305 0.5395 -0.5260 0.4590 39255TIP3 H274340 3.070 5.086 4.167 -1.4188 0.3281 -0.3924 39256TIP3 OH274341 5.672 7.920 10.088 0.1884 0.0870 -0.0511 39256TIP3 H174342 5.595 7.867 10.108 -0.9507 1.1741 -1.3182 39256TIP3 H274343 5.720 7.868 10.024 0.8396 -0.8453 1.1548 39257TIP3 OH274344 1.738 7.937 12.181 -0.0495 0.4236 0.0383 39257TIP3 H174345 1.782 8.018 12.207 0.6190 0.2316 -0.4820 39257TIP3 H274346 1.660 7.933 12.237 0.6487 0.7084 1.0509 39258TIP3 OH274347 9.576 3.093 12.627 0.0233 -0.2437 -0.3114 39258TIP3 H174348 9.649 3.154 12.615 -1.0276 1.6190 1.9567 39258TIP3 H274349 9.558 3.059 12.540 0.9941 2.3268 -1.6027 39259TIP3 OH274350 10.867 7.183 1.967 0.3170 -0.2226 -0.1618 39259TIP3 H174351 10.858 7.277 1.953 -0.2566 -0.3050 -0.3506 39259TIP3 H274352 10.814 7.166 2.045 3.0222 0.1449 1.9170 39260TIP3 OH274353 2.738 6.692 2.347 -0.4540 -0.1931 0.1567 39260TIP3 H174354 2.781 6.768 2.309 -0.8371 0.1203 0.3364 39260TIP3 H274355 2.799 6.659 2.413 0.6753 -1.3625 -1.4097 39261TIP3 OH274356 7.333 9.372 1.506 0.5125 0.2426 -0.1854 39261TIP3 H174357 7.396 9.391 1.576 1.5003 -0.8801 -0.7378 39261TIP3 H274358 7.249 9.404 1.540 1.5724 3.1258 -0.0326 39262TIP3 OH274359 8.790 6.516 10.282 0.3326 0.0906 0.2781 39262TIP3 H174360 8.798 6.540 10.190 -2.1535 -1.6449 -0.4973 39262TIP3 H274361 8.793 6.420 10.282 0.1361 0.0599 1.9825 39263TIP3 OH274362 5.665 9.916 0.448 -0.3860 -0.2808 -0.6054 39263TIP3 H174363 5.705 9.948 0.367 -0.0777 -0.3099 -0.4663 39263TIP3 H274364 5.578 9.886 0.421 -1.2398 1.9289 -0.5178 39264TIP3 OH274365 1.275 5.244 10.574 -0.1599 -0.4747 0.2276 39264TIP3 H174366 1.200 5.288 10.613 0.9992 0.5706 1.3765 39264TIP3 H274367 1.339 5.313 10.559 1.3950 -1.5843 1.3140 39265TIP3 OH274368 0.402 6.388 2.448 0.1702 0.4068 -0.7721 39265TIP3 H174369 0.367 6.476 2.432 3.6342 1.9074 -1.0585 39265TIP3 H274370 0.391 6.376 2.543 -1.1352 0.7435 -0.8643 39266TIP3 OH274371 4.086 3.598 3.845 -0.1487 -0.5305 0.8168 39266TIP3 H174372 4.096 3.531 3.777 0.3330 -0.7757 1.1257 39266TIP3 H274373 4.162 3.655 3.834 -1.1204 0.6348 -0.1642 39267TIP3 OH274374 8.567 3.972 1.607 -0.1514 -0.0101 0.1235 39267TIP3 H174375 8.552 3.883 1.640 0.5838 -0.0344 0.4046 39267TIP3 H274376 8.499 4.025 1.650 -0.1042 -0.2960 0.5530 39268TIP3 OH274377 6.279 1.049 11.790 0.1306 0.3045 0.2236 39268TIP3 H174378 6.261 1.064 11.883 -0.8708 0.4972 0.0044 39268TIP3 H274379 6.332 1.124 11.764 1.6126 -0.4431 0.9576 39269TIP3 OH274380 3.916 4.352 5.573 0.3595 -0.4841 -1.0826 39269TIP3 H174381 3.936 4.434 5.619 1.3204 -2.5654 2.5296 39269TIP3 H274382 3.826 4.332 5.597 0.9502 -1.7191 0.2293 39270TIP3 OH274383 10.744 7.122 11.876 -0.8655 0.3846 0.2683 39270TIP3 H174384 10.711 7.188 11.937 -0.2052 -0.0128 1.0762 39270TIP3 H274385 10.705 7.146 11.792 -1.6582 1.0467 0.8017 39271TIP3 OH274386 6.454 10.096 4.076 0.6004 0.4254 -0.0297 39271TIP3 H174387 6.408 10.020 4.041 0.6052 -0.2704 1.4096 39271TIP3 H274388 6.448 10.162 4.007 0.5094 -0.8413 -1.2554 39272TIP3 OH274389 11.202 11.739 11.226 -0.5481 -0.6669 0.1731 39272TIP3 H174390 11.114 11.707 11.244 -1.5289 1.5890 -0.2326 39272TIP3 H274391 11.196 11.779 11.139 0.9321 -0.6293 0.0501 39273TIP3 OH274392 10.956 4.889 11.398 -0.1584 -0.4955 0.1440 39273TIP3 H174393 10.946 4.811 11.343 0.5508 -0.5197 0.0420 39273TIP3 H274394 10.938 4.963 11.339 -0.9831 -0.5884 0.2801 39274TIP3 OH274395 10.047 11.102 10.817 -0.0607 -0.6202 0.1407 39274TIP3 H174396 10.044 11.007 10.821 -0.7657 -0.6870 -1.3878 39274TIP3 H274397 10.084 11.122 10.731 0.6598 0.4949 0.6835 39275TIP3 OH274398 8.631 3.780 3.868 -0.7837 0.2764 0.1168 39275TIP3 H174399 8.558 3.841 3.867 -1.5413 -0.3921 3.0400 39275TIP3 H274400 8.685 3.805 3.794 -2.3968 2.7855 -0.3212 39276TIP3 OH274401 10.144 11.629 2.076 0.2401 -0.3360 -0.2466 39276TIP3 H174402 10.085 11.553 2.078 0.6762 -0.6654 0.8867 39276TIP3 H274403 10.217 11.604 2.133 -0.1970 1.3956 1.1663 39277TIP3 OH274404 3.824 10.323 2.514 0.0854 0.3726 -0.3298 39277TIP3 H174405 3.854 10.233 2.505 0.7268 0.2594 2.3235 39277TIP3 H274406 3.904 10.376 2.515 -0.2575 0.9450 -1.1853 39278TIP3 OH274407 11.667 7.347 1.253 -0.9077 0.0301 0.5895 39278TIP3 H174408 11.613 7.369 1.329 0.6838 0.7695 1.5573 39278TIP3 H274409 11.735 7.289 1.289 -1.0325 -0.8944 -0.6007 39279TIP3 OH274410 1.808 5.952 2.557 -0.1254 -0.0613 0.2731 39279TIP3 H174411 1.852 6.017 2.502 0.7510 -0.6983 0.1927 39279TIP3 H274412 1.766 5.892 2.495 1.0715 -0.9240 0.2464 39280TIP3 OH274413 11.630 6.841 3.843 -0.0924 0.1564 0.0744 39280TIP3 H174414 11.616 6.776 3.773 -0.0369 1.1321 -0.8737 39280TIP3 H274415 11.697 6.900 3.808 1.6917 -0.6561 1.9168 39281TIP3 OH274416 8.026 11.771 1.792 0.5835 -0.0492 -0.5766 39281TIP3 H174417 7.984 11.840 1.843 0.7189 -2.3317 3.0232 39281TIP3 H274418 7.954 11.725 1.750 0.2222 0.5475 -0.6195 39282TIP3 OH274419 5.631 10.974 8.789 0.3544 0.1127 0.3310 39282TIP3 H174420 5.712 10.923 8.802 0.0367 -1.0868 -1.9661 39282TIP3 H274421 5.646 11.023 8.709 -0.8977 0.5383 0.3424 39283TIP3 OH274422 4.796 3.610 11.577 -0.2331 -0.5212 0.6045 39283TIP3 H174423 4.750 3.608 11.493 1.4447 -0.3673 -0.3510 39283TIP3 H274424 4.763 3.689 11.621 -1.7475 -1.0539 0.5028 39284TIP3 OH274425 1.842 10.903 4.095 0.6465 -0.1843 0.0743 39284TIP3 H174426 1.884 10.970 4.149 1.0794 0.0020 -0.4790 39284TIP3 H274427 1.763 10.946 4.062 1.7343 0.6477 -1.5806 39285TIP3 OH274428 7.409 3.170 12.329 -0.0947 -0.1937 0.0487 39285TIP3 H174429 7.423 3.111 12.255 0.5187 0.7936 -0.6506 39285TIP3 H274430 7.414 3.114 12.406 -1.4579 -1.3608 -0.6682 39286TIP3 OH274431 1.247 9.233 13.007 0.2889 0.2299 -0.4471 39286TIP3 H174432 1.156 9.244 12.978 -0.2738 -0.6794 0.8944 39286TIP3 H274433 1.283 9.165 12.949 -0.2987 -0.3632 -0.1215 39287TIP3 OH274434 1.395 4.422 2.417 -0.2778 0.0383 -0.3899 39287TIP3 H174435 1.364 4.513 2.418 1.5771 0.7343 -0.4831 39287TIP3 H274436 1.316 4.369 2.405 -1.4137 1.6294 -0.2686 39288TIP3 OH274437 9.242 9.612 1.922 -0.2470 0.5335 0.1700 39288TIP3 H174438 9.147 9.623 1.926 -0.4380 -1.1282 1.3389 39288TIP3 H274439 9.257 9.524 1.956 1.4803 -0.5496 -3.0725 39289TIP3 OH274440 3.767 4.996 3.661 0.2708 0.2595 -0.2286 39289TIP3 H174441 3.837 5.032 3.716 0.7198 2.9232 -2.3427 39289TIP3 H274442 3.693 5.055 3.674 -1.1659 -1.6399 0.7857 39290TIP3 OH274443 2.168 1.490 9.676 -0.4621 0.7672 0.5313 39290TIP3 H174444 2.173 1.528 9.588 -1.4101 -0.6176 -0.1676 39290TIP3 H274445 2.079 1.509 9.705 -0.0592 1.4718 1.3241 39291TIP3 OH274446 4.332 5.089 3.795 0.1341 -0.5541 0.3202 39291TIP3 H174447 4.269 5.044 3.739 0.4578 -0.8787 0.2190 39291TIP3 H274448 4.281 5.160 3.835 -0.2805 -0.7724 0.1882 39292TIP3 OH274449 0.820 11.757 4.954 0.2515 -0.4794 0.2846 39292TIP3 H174450 0.856 11.828 4.900 -0.3626 0.3291 0.9160 39292TIP3 H274451 0.842 11.781 5.044 1.6792 -2.0586 0.4118 39293TIP3 OH274452 0.539 9.447 4.503 0.2329 -0.1773 -0.3700 39293TIP3 H174453 0.491 9.526 4.480 0.0515 -0.7645 -2.1131 39293TIP3 H274454 0.631 9.471 4.493 0.2077 0.0015 -0.1915 39294TIP3 OH274455 0.711 0.169 10.232 0.1341 -0.0847 0.6289 39294TIP3 H174456 0.625 0.126 10.233 -0.6258 1.3505 0.6512 39294TIP3 H274457 0.733 0.180 10.325 -0.0362 0.2453 0.6316 39295TIP3 OH274458 9.085 6.757 2.138 0.3077 -0.2188 0.0663 39295TIP3 H174459 8.994 6.766 2.168 0.3018 -0.2893 0.0676 39295TIP3 H274460 9.103 6.663 2.144 0.0365 -0.3487 -0.9461 39296TIP3 OH274461 1.185 6.467 2.141 -0.4436 0.5485 1.0227 39296TIP3 H174462 1.246 6.503 2.077 -0.3046 -1.5023 -0.0989 39296TIP3 H274463 1.100 6.468 2.097 -1.1421 2.6460 2.2805 39297TIP3 OH274464 0.221 7.108 9.151 -0.2939 -0.0872 0.1692 39297TIP3 H174465 0.146 7.049 9.146 -1.6249 1.5073 0.7988 39297TIP3 H274466 0.188 7.187 9.192 1.8247 0.5454 0.8048 39298TIP3 OH274467 11.498 1.190 10.482 0.3125 -0.4609 -0.8154 39298TIP3 H174468 11.498 1.100 10.517 0.0117 0.5411 2.0308 39298TIP3 H274469 11.575 1.230 10.522 -2.5898 2.1326 2.8387 39299TIP3 OH274470 10.186 10.327 8.477 -0.4311 -0.1936 0.3202 39299TIP3 H174471 10.202 10.251 8.421 0.1648 1.5237 -1.9967 39299TIP3 H274472 10.095 10.349 8.461 0.3317 1.6881 -1.9544 39300TIP3 OH274473 0.553 8.587 0.712 0.5128 -0.2143 0.9310 39300TIP3 H174474 0.612 8.565 0.640 -2.0779 -2.2626 -0.7320 39300TIP3 H274475 0.541 8.682 0.705 -0.1307 -0.4250 -1.7953 39301TIP3 OH274476 8.797 6.309 0.054 -0.0132 0.4171 -0.6653 39301TIP3 H174477 8.780 6.300 -0.040 0.8761 -0.1300 -0.7889 39301TIP3 H274478 8.733 6.251 0.095 0.6168 -0.5825 -1.0410 39302TIP3 OH274479 9.372 9.378 1.971 0.3163 0.5147 0.7006 39302TIP3 H174480 9.370 9.316 2.044 -1.2146 1.2155 1.2793 39302TIP3 H274481 9.466 9.389 1.952 0.7153 -0.0396 2.2357 39303TIP3 OH274482 2.898 9.867 4.057 0.2781 0.8922 0.0588 39303TIP3 H174483 2.896 9.778 4.024 -1.1805 0.9107 0.0561 39303TIP3 H274484 2.922 9.920 3.981 -1.5137 0.7708 -0.6247 39304TIP3 OH274485 0.272 1.277 1.236 0.3894 -0.3496 -0.1384 39304TIP3 H174486 0.349 1.333 1.252 -0.0383 0.1768 0.0947 39304TIP3 H274487 0.198 1.337 1.240 -0.0757 -0.9320 0.0822 39305TIP3 OH274488 5.296 1.353 12.379 -0.1435 -0.1535 -0.0297 39305TIP3 H174489 5.209 1.333 12.414 0.4074 0.2030 1.6412 39305TIP3 H274490 5.286 1.440 12.340 -0.7791 -0.5787 -0.8736 39306TIP3 OH274491 7.914 0.190 12.932 -0.8663 -0.5698 -0.3966 39306TIP3 H174492 7.956 0.104 12.935 -0.9657 -0.6005 1.9141 39306TIP3 H274493 7.829 0.177 12.974 -1.3838 0.4316 -1.0841 39307TIP3 OH274494 4.438 8.827 11.043 -0.1549 0.0041 0.3082 39307TIP3 H174495 4.491 8.892 10.996 0.4015 -2.2876 -2.4921 39307TIP3 H274496 4.398 8.774 10.974 -1.4065 -2.0121 2.4353 39308TIP3 OH274497 7.021 4.618 9.016 -0.2622 0.4485 -0.6197 39308TIP3 H174498 6.992 4.568 9.092 0.7482 0.7014 -0.0425 39308TIP3 H274499 6.962 4.693 9.012 1.5096 2.1570 1.8579 39309TIP3 OH274500 7.533 6.412 11.716 -0.7128 -0.1814 -0.0597 39309TIP3 H174501 7.593 6.479 11.683 0.2067 -1.8998 -2.0671 39309TIP3 H274502 7.514 6.440 11.806 0.2197 2.3348 -0.5423 39310TIP3 OH274503 6.598 1.116 0.655 -0.7669 -0.2901 -0.0758 39310TIP3 H174504 6.595 1.204 0.693 -0.1305 -0.5580 0.6266 39310TIP3 H274505 6.641 1.063 0.722 -0.1985 -0.9174 -0.9118 39311TIP3 OH274506 5.870 2.732 12.143 0.1788 -0.6148 -0.0104 39311TIP3 H174507 5.905 2.818 12.163 -3.9421 1.1359 0.5291 39311TIP3 H274508 5.841 2.697 12.227 -1.8375 -0.6856 -0.6866 39312TIP3 OH274509 0.690 2.425 9.959 -0.3358 -0.0419 -0.1233 39312TIP3 H174510 0.727 2.352 10.009 -1.1258 -0.2715 0.1311 39312TIP3 H274511 0.603 2.395 9.933 -1.3693 1.4338 1.4234 39313TIP3 OH274512 8.211 1.042 10.922 0.0080 -0.0004 0.3507 39313TIP3 H174513 8.129 1.034 10.873 0.8216 -0.5544 -0.9666 39313TIP3 H274514 8.192 1.108 10.989 -1.6638 -0.4908 0.4063 39314TIP3 OH274515 7.004 10.086 11.402 0.2305 -0.6146 -0.2336 39314TIP3 H174516 7.090 10.077 11.442 -0.0995 -1.4925 0.3122 39314TIP3 H274517 6.949 10.124 11.471 -0.3577 -2.1964 0.2138 39315TIP3 OH274518 0.100 3.531 10.784 -0.2586 0.0376 -0.1792 39315TIP3 H174519 0.021 3.495 10.824 -1.1121 2.2305 0.2887 39315TIP3 H274520 0.068 3.578 10.707 0.7527 -0.0767 -0.6791 39316TIP3 OH274521 9.347 8.853 12.331 0.6274 0.5949 0.4968 39316TIP3 H174522 9.317 8.943 12.328 -2.8198 -0.4195 -0.6546 39316TIP3 H274523 9.346 8.824 12.240 1.2742 -0.7169 0.8714 39317TIP3 OH274524 5.034 8.406 1.526 -0.0659 0.4819 0.6987 39317TIP3 H174525 4.963 8.343 1.510 0.5071 -0.3809 1.4417 39317TIP3 H274526 5.025 8.471 1.456 -0.3694 -0.7058 -0.4050 39318TIP3 OH274527 5.509 3.392 8.747 -0.3717 0.2281 0.1889 39318TIP3 H174528 5.482 3.303 8.723 -0.6176 0.0213 1.1764 39318TIP3 H274529 5.434 3.447 8.723 0.9415 0.7049 -3.3872 39319TIP3 OH274530 7.106 8.404 12.419 0.4870 0.0170 0.2820 39319TIP3 H174531 7.094 8.480 12.361 0.1780 -0.5256 -0.3759 39319TIP3 H274532 7.019 8.390 12.457 0.4616 -0.2209 0.1343 39320TIP3 OH274533 3.266 7.524 4.202 0.1761 -0.3960 0.1835 39320TIP3 H174534 3.214 7.520 4.282 0.8476 -0.5051 0.6159 39320TIP3 H274535 3.343 7.471 4.220 0.2108 -0.6426 -0.6322 39321TIP3 OH274536 10.333 5.321 10.185 0.0556 0.7904 0.1237 39321TIP3 H174537 10.281 5.394 10.220 1.9534 0.8806 3.1745 39321TIP3 H274538 10.297 5.243 10.229 0.6129 0.4754 0.0328 39322TIP3 OH274539 5.208 5.077 9.535 0.2634 -0.5084 -0.2592 39322TIP3 H174540 5.299 5.068 9.563 0.2816 0.5346 0.0766 39322TIP3 H274541 5.163 5.001 9.571 1.0484 -1.1617 -0.6417 39323TIP3 OH274542 7.326 10.204 1.534 -0.0631 -0.7400 0.8678 39323TIP3 H174543 7.325 10.113 1.504 3.1821 -0.3120 -1.1255 39323TIP3 H274544 7.354 10.254 1.458 1.1619 1.5192 2.6528 39324TIP3 OH274545 9.375 11.555 12.076 -0.5160 -0.1799 -0.2719 39324TIP3 H174546 9.290 11.548 12.118 -0.9617 -0.1302 -1.1510 39324TIP3 H274547 9.360 11.533 11.984 0.8445 -2.4965 -0.0125 39325TIP3 OH274548 1.555 7.985 11.140 0.0217 -0.5217 0.8324 39325TIP3 H174549 1.498 8.031 11.200 1.0283 1.1587 0.5616 39325TIP3 H274550 1.643 7.993 11.178 0.2271 -2.4938 0.9169 39326TIP3 OH274551 0.589 1.238 12.769 0.8660 0.3980 -0.5279 39326TIP3 H174552 0.541 1.244 12.852 -1.1673 0.6785 -1.6521 39326TIP3 H274553 0.668 1.290 12.783 0.1258 1.2015 0.9363 39327TIP3 OH274554 10.019 9.940 1.665 0.3344 -0.0999 -0.0501 39327TIP3 H174555 10.044 10.028 1.692 0.5042 -0.3905 0.7845 39327TIP3 H274556 10.101 9.893 1.658 0.2679 -0.1065 -0.8221 39328TIP3 OH274557 6.765 11.069 11.597 0.1144 0.4291 0.3016 39328TIP3 H174558 6.826 11.111 11.659 -0.3549 1.3776 0.1251 39328TIP3 H274559 6.797 11.096 11.511 1.0602 -1.2835 0.0644 39329TIP3 OH274560 4.278 2.240 9.740 -0.3682 -0.3148 -0.3397 39329TIP3 H174561 4.248 2.226 9.830 -1.0121 1.7976 -0.1635 39329TIP3 H274562 4.372 2.255 9.748 -0.1814 -1.4532 -0.2124 39330TIP3 OH274563 6.526 11.130 9.340 0.8061 0.1472 -0.4129 39330TIP3 H174564 6.523 11.050 9.288 -3.5010 -0.3899 0.2937 39330TIP3 H274565 6.535 11.200 9.275 -0.9410 -0.6766 -1.6257 39331TIP3 OH274566 3.928 3.940 0.065 -0.7203 -0.2040 0.0002 39331TIP3 H174567 3.918 3.955 -0.029 0.3852 1.0671 0.0548 39331TIP3 H274568 3.951 3.847 0.072 2.5623 0.3709 -1.3476 39332TIP3 OH274569 1.971 8.869 0.196 -0.0879 1.0845 0.0928 39332TIP3 H174570 1.969 8.775 0.178 -1.2883 1.4750 -2.2553 39332TIP3 H274571 2.054 8.899 0.160 0.1867 0.9662 0.6242 39333TIP3 OH274572 0.109 8.468 1.381 0.0758 -0.2514 -0.1504 39333TIP3 H174573 0.115 8.552 1.427 -1.0291 1.2174 -2.5318 39333TIP3 H274574 0.026 8.430 1.411 -1.0034 1.0427 -1.3792 39334TIP3 OH274575 1.700 9.704 0.329 -0.6580 -0.2641 -0.8299 39334TIP3 H174576 1.735 9.771 0.388 -2.1330 -0.0273 -0.1787 39334TIP3 H274577 1.723 9.734 0.241 2.7814 -1.2942 -0.4304 39335TIP3 OH274578 2.211 1.731 0.094 0.5439 -0.7031 -0.1240 39335TIP3 H174579 2.286 1.742 0.153 -0.0072 -1.4953 0.7496 39335TIP3 H274580 2.248 1.694 0.014 0.9395 -2.2725 0.7457 39336TIP3 OH274581 5.619 5.467 12.230 -0.2289 -0.4446 0.5705 39336TIP3 H174582 5.620 5.375 12.207 0.8372 -0.2738 -0.1272 39336TIP3 H274583 5.533 5.498 12.202 -0.9514 -1.3982 1.6274 39337TIP3 OH274584 1.876 9.618 3.594 -0.4375 -0.6262 -0.2338 39337TIP3 H174585 1.874 9.590 3.686 -1.6925 -0.0839 -0.0717 39337TIP3 H274586 1.882 9.536 3.544 1.7797 -0.8627 0.3266 39338TIP3 OH274587 10.250 4.115 10.745 0.1439 0.1594 -0.3069 39338TIP3 H174588 10.345 4.123 10.753 0.2169 -2.1621 3.3217 39338TIP3 H274589 10.236 4.024 10.720 -1.1101 0.1360 0.3981 39339TIP3 OH274590 5.881 9.700 2.031 -1.0947 0.1173 0.2395 39339TIP3 H174591 5.818 9.636 1.997 -0.9698 -0.1981 0.5973 39339TIP3 H274592 5.890 9.764 1.960 -0.4460 -0.8043 -0.5408 39340TIP3 OH274593 3.625 2.005 1.664 -0.2810 -0.1454 -0.0356 39340TIP3 H174594 3.549 2.018 1.607 0.7282 0.6593 -1.2564 39340TIP3 H274595 3.588 1.986 1.750 -1.8920 2.3296 -0.1084 39341TIP3 OH274596 10.005 6.354 7.950 -0.5467 -0.6479 -0.4854 39341TIP3 H174597 10.019 6.447 7.933 0.4352 -0.6447 0.2710 39341TIP3 H274598 9.990 6.316 7.864 1.8227 -0.2345 -1.1440 39342TIP3 OH274599 4.369 0.451 12.075 -0.2007 -0.7863 -0.5002 39342TIP3 H174600 4.281 0.414 12.075 -0.6533 0.2017 -1.8563 39342TIP3 H274601 4.403 0.434 11.988 0.0164 0.8774 -0.7859 39343TIP3 OH274602 1.181 4.649 11.739 -0.1889 0.3147 -0.2378 39343TIP3 H174603 1.199 4.702 11.817 -0.7113 0.7495 -0.4158 39343TIP3 H274604 1.202 4.706 11.665 0.9530 -0.3144 -0.4323 39344TIP3 OH274605 2.191 11.030 9.858 0.4023 0.0210 0.1131 39344TIP3 H174606 2.268 11.084 9.836 0.6720 -0.4304 -0.0655 39344TIP3 H274607 2.127 11.093 9.892 0.8027 0.4215 0.1431 39345TIP3 OH274608 2.673 6.864 3.081 0.2094 -0.5123 0.2502 39345TIP3 H174609 2.636 6.776 3.083 0.3592 -0.5786 0.1829 39345TIP3 H274610 2.598 6.923 3.090 0.2206 -0.6628 1.3802 39346TIP3 OH274611 5.552 7.477 2.490 0.5461 0.6006 -0.5285 39346TIP3 H174612 5.571 7.507 2.401 -0.6715 -0.3182 -1.1240 39346TIP3 H274613 5.634 7.492 2.538 1.3450 0.7763 -1.8816 39347TIP3 OH274614 10.587 11.186 13.063 -0.1995 0.6869 -0.5823 39347TIP3 H174615 10.513 11.206 13.121 1.6409 0.4587 2.0310 39347TIP3 H274616 10.628 11.271 13.046 0.3534 0.5701 0.0937 39348TIP3 OH274617 4.973 2.569 9.277 0.2983 -0.2117 0.2461 39348TIP3 H174618 4.927 2.653 9.272 -0.8968 -0.7729 1.3901 39348TIP3 H274619 4.935 2.524 9.352 0.5657 -1.9920 -0.6172 39349TIP3 OH274620 1.406 11.497 2.360 -0.3299 -0.4223 0.7440 39349TIP3 H174621 1.353 11.577 2.358 -0.0107 -0.1999 1.1063 39349TIP3 H274622 1.353 11.433 2.314 0.1510 0.4388 -1.1043 39350TIP3 OH274623 5.624 0.730 2.075 -0.0065 0.5049 0.3073 39350TIP3 H174624 5.712 0.752 2.105 -0.0485 -0.0996 0.8976 39350TIP3 H274625 5.570 0.732 2.154 -0.7335 1.8347 -0.1880 39351TIP3 OH274626 3.299 5.149 3.004 0.3920 -0.0891 -0.1531 39351TIP3 H174627 3.203 5.143 3.008 0.3164 -0.3370 -1.6587 39351TIP3 H274628 3.321 5.119 2.916 1.7984 0.7914 -0.1286 39352TIP3 OH274629 10.721 7.527 11.763 0.6211 0.3218 0.1250 39352TIP3 H174630 10.790 7.462 11.748 0.2685 0.4762 -2.7480 39352TIP3 H274631 10.763 7.594 11.816 2.0513 -0.5500 0.1527 39353TIP3 OH274632 10.757 10.581 3.655 0.5232 -0.2014 0.2386 39353TIP3 H174633 10.817 10.546 3.721 0.6724 -0.3047 0.0448 39353TIP3 H274634 10.688 10.515 3.649 0.3133 -0.0173 0.5633 39354TIP3 OH274635 7.087 2.267 3.045 -0.1290 0.5037 0.3022 39354TIP3 H174636 7.037 2.245 3.124 -1.0940 0.7029 -0.2371 39354TIP3 H274637 7.027 2.319 2.992 0.3913 0.0962 -0.7164 39355TIP3 OH274638 1.501 2.309 1.339 -0.4022 -0.6508 0.3919 39355TIP3 H174639 1.407 2.310 1.322 0.0867 -1.2693 -3.1786 39355TIP3 H274640 1.524 2.216 1.344 0.1108 -0.5304 0.3675 39356TIP3 OH274641 6.676 9.295 4.482 -0.3789 -0.1973 -0.1388 39356TIP3 H174642 6.676 9.354 4.406 -1.3051 2.2321 1.5918 39356TIP3 H274643 6.586 9.297 4.513 -0.0447 -1.2644 0.9559 39357TIP3 OH274644 2.151 10.072 10.222 -0.2180 -1.0902 0.4438 39357TIP3 H174645 2.148 10.008 10.151 0.5110 -0.0342 -0.5736 39357TIP3 H274646 2.208 10.141 10.190 -1.3795 0.3281 1.3098 39358TIP3 OH274647 10.781 6.936 8.779 -0.1982 0.5876 -0.3022 39358TIP3 H174648 10.831 6.983 8.713 0.9692 -0.6754 -0.3653 39358TIP3 H274649 10.705 6.991 8.796 0.6525 2.0280 -1.0170 39359TIP3 OH274650 1.799 2.922 1.971 0.5677 -0.6213 0.4982 39359TIP3 H174651 1.776 2.923 1.878 -0.8887 -0.5228 0.8406 39359TIP3 H274652 1.860 2.995 1.982 -0.3979 0.2904 -0.1057 39360TIP3 OH274653 8.874 10.902 9.053 -0.5414 -0.0936 -0.0826 39360TIP3 H174654 8.786 10.917 9.088 -1.8887 -0.3945 -3.0147 39360TIP3 H274655 8.901 10.987 9.019 0.8899 0.2813 1.8282 39361TIP3 OH274656 8.130 1.673 4.252 -0.1328 0.4361 -0.2860 39361TIP3 H174657 8.057 1.636 4.302 0.9260 0.0838 1.0701 39361TIP3 H274658 8.089 1.732 4.189 -1.6222 -0.2817 -0.0335 39362TIP3 OH274659 9.142 8.806 1.409 -0.4612 0.6691 0.3161 39362TIP3 H174660 9.060 8.799 1.360 -1.1883 -0.5649 1.6087 39362TIP3 H274661 9.185 8.883 1.373 -0.8664 -0.2097 -2.3212 39363TIP3 OH274662 10.790 3.109 10.217 0.2606 -0.0418 0.5068 39363TIP3 H174663 10.706 3.095 10.173 -0.6454 0.5270 1.9745 39363TIP3 H274664 10.767 3.155 10.297 2.0035 0.1771 0.9081 39364TIP3 OH274665 10.519 2.290 13.129 1.0776 0.0658 -0.4707 39364TIP3 H174666 10.548 2.224 13.192 1.3312 0.5488 -0.0700 39364TIP3 H274667 10.582 2.283 13.057 1.8773 0.7387 0.1530 39365TIP3 OH274668 7.080 9.998 1.765 -0.1622 -0.1773 0.7253 39365TIP3 H174669 7.044 9.927 1.711 0.2601 -0.4181 0.7592 39365TIP3 H274670 7.041 10.077 1.728 -0.5780 -0.4190 0.6369 39366TIP3 OH274671 3.411 7.129 4.322 0.1240 -0.0786 0.2499 39366TIP3 H174672 3.326 7.088 4.328 0.5879 -1.1166 -0.0970 39366TIP3 H274673 3.473 7.057 4.319 0.9560 0.6328 -0.4731 39367TIP3 OH274674 3.001 9.627 10.469 0.0185 0.0089 0.3904 39367TIP3 H174675 3.008 9.612 10.563 -2.3588 1.0644 0.8145 39367TIP3 H274676 2.945 9.704 10.462 0.0113 -0.1553 -1.9047 39368TIP3 OH274677 6.832 0.501 2.984 0.4902 -0.3686 0.5445 39368TIP3 H174678 6.799 0.576 2.936 1.6013 -0.2140 -0.0234 39368TIP3 H274679 6.836 0.530 3.075 -1.1974 -0.5113 0.6923 39369TIP3 OH274680 10.839 1.118 1.669 -0.0696 0.1283 -0.2211 39369TIP3 H174681 10.780 1.069 1.727 0.4150 -0.5025 -0.2572 39369TIP3 H274682 10.915 1.138 1.724 0.6049 -0.8864 -0.7554 39370TIP3 OH274683 7.297 0.748 4.862 -0.5963 -0.1667 -0.4262 39370TIP3 H174684 7.338 0.793 4.936 0.1036 0.0135 -0.9068 39370TIP3 H274685 7.370 0.726 4.804 -1.0232 -1.1496 -0.6176 39371TIP3 OH274686 5.607 3.876 11.392 -0.0007 -0.4386 0.4452 39371TIP3 H174687 5.657 3.956 11.409 0.0528 -0.5116 0.6395 39371TIP3 H274688 5.574 3.851 11.478 2.7899 -2.5021 1.0569 39372TIP3 OH274689 1.208 6.710 12.325 0.3198 0.1513 -0.1002 39372TIP3 H174690 1.284 6.758 12.290 1.2728 0.0972 1.7424 39372TIP3 H274691 1.157 6.777 12.370 -2.0421 0.6321 -3.1775 39373TIP3 OH274692 8.091 3.142 1.998 -0.7677 0.4245 0.6798 39373TIP3 H174693 8.162 3.195 2.036 0.1366 -0.0696 -0.2455 39373TIP3 H274694 8.039 3.114 2.073 -0.0822 0.9551 1.3771 39374TIP3 OH274695 6.960 9.378 4.147 -0.0904 0.3479 -0.1625 39374TIP3 H174696 7.041 9.344 4.185 -0.5539 -2.0619 -1.1924 39374TIP3 H274697 6.984 9.465 4.113 1.7144 0.2003 0.6195 39375TIP3 OH274698 3.281 3.714 12.658 0.7037 0.0880 -0.1680 39375TIP3 H174699 3.269 3.657 12.733 0.5854 0.7600 0.3389 39375TIP3 H274700 3.196 3.717 12.615 1.2992 -2.0796 -1.6665 39376TIP3 OH274701 0.066 11.724 2.124 0.0359 0.3203 0.1744 39376TIP3 H174702 0.024 11.638 2.119 1.9849 -0.6541 -0.6917 39376TIP3 H274703 0.110 11.723 2.209 -0.9810 1.0177 0.7302 39377TIP3 OH274704 8.377 8.157 1.268 -0.6009 0.0372 0.2863 39377TIP3 H174705 8.390 8.165 1.173 -4.2049 -0.3246 -0.3602 39377TIP3 H274706 8.359 8.246 1.298 -0.8144 -0.0385 0.3842 39378TIP3 OH274707 4.730 6.953 9.644 -1.2277 0.1357 0.1413 39378TIP3 H174708 4.782 7.033 9.634 -1.8207 0.5713 0.4288 39378TIP3 H274709 4.680 6.948 9.562 -1.3684 0.1981 0.2221 39379TIP3 OH274710 2.813 7.690 0.076 0.1704 -0.7914 0.0864 39379TIP3 H174711 2.781 7.770 0.119 -1.2587 -1.1977 -0.1784 39379TIP3 H274712 2.789 7.620 0.137 1.8426 -1.0079 0.5440 39380TIP3 OH274713 5.785 10.650 2.657 -0.1624 -0.3318 -0.0142 39380TIP3 H174714 5.780 10.663 2.562 2.1514 -0.9335 -0.3032 39380TIP3 H274715 5.723 10.580 2.675 -1.2007 0.3205 -0.9506 39381TIP3 OH274716 5.385 7.398 1.950 -0.0501 0.0109 -0.0306 39381TIP3 H174717 5.466 7.409 2.001 0.8398 2.2660 -1.7483 39381TIP3 H274718 5.391 7.466 1.882 -2.8242 -0.5898 -0.9726 39382TIP3 OH274719 2.006 10.893 2.028 0.2075 0.4367 0.4392 39382TIP3 H174720 1.912 10.878 2.038 0.4096 -0.2676 1.4817 39382TIP3 H274721 2.037 10.910 2.117 1.5005 -2.1666 0.5991 39383TIP3 OH274722 3.232 11.135 11.560 -0.3523 0.0203 -0.0174 39383TIP3 H174723 3.139 11.146 11.580 -0.2759 0.0996 0.2870 39383TIP3 H274724 3.265 11.077 11.628 -0.6169 -1.6710 -1.2582 39384TIP3 OH274725 3.623 1.452 12.423 0.6469 0.2961 0.3445 39384TIP3 H174726 3.658 1.541 12.423 0.9541 0.2720 -2.6623 39384TIP3 H274727 3.698 1.397 12.443 0.8799 0.6037 0.3310 39385TIP3 OH274728 4.531 6.594 2.278 -0.7152 0.3211 -0.0074 39385TIP3 H174729 4.570 6.562 2.197 -1.5026 -1.3294 0.2285 39385TIP3 H274730 4.486 6.675 2.252 -2.5198 -1.1224 -1.6720 39386TIP3 OH274731 7.164 0.787 0.506 -0.4861 0.2193 0.3593 39386TIP3 H174732 7.136 0.814 0.419 -0.3512 -1.4069 -0.2183 39386TIP3 H274733 7.083 0.766 0.552 -0.6575 2.2396 1.0839 39387TIP3 OH274734 7.614 6.039 10.544 -1.4353 0.8190 0.5983 39387TIP3 H174735 7.625 6.029 10.449 -1.3920 2.2048 0.4352 39387TIP3 H274736 7.571 6.125 10.554 -1.1503 0.8323 1.8501 39388TIP3 OH274737 6.552 4.322 10.157 -0.7448 -0.0330 -0.2944 39388TIP3 H174738 6.496 4.254 10.195 1.1277 -1.3883 0.1570 39388TIP3 H274739 6.559 4.299 10.064 -0.9234 0.1403 -0.3528 39389TIP3 OH274740 8.755 1.673 11.015 0.0992 0.3831 -0.0937 39389TIP3 H174741 8.753 1.578 11.010 -1.9234 0.3606 0.4538 39389TIP3 H274742 8.735 1.702 10.926 -0.8726 0.2735 0.0843 39390TIP3 OH274743 2.429 3.002 3.134 0.0013 -0.1203 0.3788 39390TIP3 H174744 2.411 3.092 3.106 0.0795 -0.4889 -0.9307 39390TIP3 H274745 2.384 2.993 3.218 -1.4576 0.6177 -0.2937 39391TIP3 OH274746 7.398 11.070 0.743 -0.5137 1.0261 0.2473 39391TIP3 H174747 7.345 11.150 0.748 0.0137 1.5105 -1.3217 39391TIP3 H274748 7.489 11.102 0.749 -0.3259 0.4112 0.8164 39392TIP3 OH274749 0.342 5.681 3.613 -0.0788 -0.5740 -0.0617 39392TIP3 H174750 0.391 5.630 3.549 0.3235 -0.4575 0.1552 39392TIP3 H274751 0.254 5.687 3.576 0.5271 0.8276 -1.3974 39393TIP3 OH274752 10.301 5.229 11.560 -0.2251 -0.1516 -0.0980 39393TIP3 H174753 10.233 5.184 11.610 -0.0433 -0.1332 0.1733 39393TIP3 H274754 10.257 5.305 11.523 0.0161 0.8156 1.4831 39394TIP3 OH274755 0.332 7.266 12.547 0.4555 -0.3170 -0.0870 39394TIP3 H174756 0.322 7.310 12.463 0.2755 -0.7950 -0.3183 39394TIP3 H274757 0.400 7.316 12.592 1.4656 -0.8255 -1.0229 39395TIP3 OH274758 10.917 4.306 12.162 0.4168 0.2734 -0.1077 39395TIP3 H174759 10.835 4.267 12.193 -0.0580 1.1341 -0.2356 39395TIP3 H274760 10.984 4.242 12.184 0.1605 0.8982 3.0114 39396TIP3 OH274761 0.156 1.021 11.225 -0.2498 -0.6368 0.1188 39396TIP3 H174762 0.201 0.982 11.151 -1.0320 -1.0306 -0.1544 39396TIP3 H274763 0.103 0.950 11.262 -1.6663 0.1206 -0.3703 39397TIP3 OH274764 2.687 9.399 3.763 0.1178 0.3675 -0.2008 39397TIP3 H174765 2.652 9.392 3.674 -1.5544 0.9883 0.3734 39397TIP3 H274766 2.732 9.316 3.777 -0.0777 0.0291 -1.4197 39398TIP3 OH274767 10.624 4.885 1.116 -0.3871 0.5163 0.1565 39398TIP3 H174768 10.686 4.858 1.048 -0.3799 -1.0093 0.7380 39398TIP3 H274769 10.588 4.968 1.083 0.3471 0.3282 -1.2228 39399TIP3 OH274770 1.326 8.683 10.919 0.0993 -0.1385 0.5234 39399TIP3 H174771 1.371 8.675 10.835 -0.3411 1.3723 0.1054 39399TIP3 H274772 1.234 8.670 10.898 0.1146 -1.1274 1.0216 39400TIP3 OH274773 7.392 4.816 9.918 -0.1320 -0.6407 0.5006 39400TIP3 H174774 7.406 4.902 9.877 0.0221 -0.5626 0.7120 39400TIP3 H274775 7.480 4.782 9.931 -0.2141 -1.1516 -0.2435 39401TIP3 OH274776 4.844 2.173 11.439 -0.4262 -0.3716 -0.6030 39401TIP3 H174777 4.838 2.173 11.344 -1.0453 -0.6770 -0.5738 39401TIP3 H274778 4.757 2.143 11.468 -0.2792 -0.1777 0.0542 39402TIP3 OH274779 10.590 2.606 2.106 0.0544 0.6283 0.1399 39402TIP3 H174780 10.578 2.516 2.135 -2.3617 1.7687 3.1347 39402TIP3 H274781 10.680 2.627 2.132 -0.5933 0.1919 3.0396 39403TIP3 OH274782 5.043 3.302 10.768 0.3626 0.5360 -0.1252 39403TIP3 H174783 5.082 3.216 10.778 0.2411 0.6894 2.1775 39403TIP3 H274784 4.965 3.287 10.714 -0.7963 -1.2240 1.8528 39404TIP3 OH274785 9.093 3.030 0.703 0.4200 -0.1474 0.1275 39404TIP3 H174786 9.106 3.076 0.620 0.5975 -0.8663 -0.2502 39404TIP3 H274787 9.177 2.988 0.721 0.3273 -0.1444 0.5736 39405TIP3 OH274788 8.351 3.467 2.661 0.3138 0.0985 -0.2103 39405TIP3 H174789 8.413 3.481 2.590 -0.2003 -1.9578 -1.1163 39405TIP3 H274790 8.406 3.444 2.737 0.7907 1.1802 -0.2058 39406TIP3 OH274791 8.320 2.625 11.991 0.4122 0.1199 -0.2316 39406TIP3 H174792 8.315 2.718 12.013 0.6772 0.4784 -1.6016 39406TIP3 H274793 8.229 2.597 11.982 0.3010 0.0245 0.9603 39407TIP3 OH274794 4.642 7.860 3.864 -0.0738 0.7556 0.0641 39407TIP3 H174795 4.665 7.788 3.922 0.2978 1.7843 1.2564 39407TIP3 H274796 4.667 7.830 3.776 1.5593 0.0404 0.7339 39408TIP3 OH274797 9.146 0.168 9.159 0.5440 0.2074 -0.2253 39408TIP3 H174798 9.222 0.214 9.122 1.2930 0.3422 1.3814 39408TIP3 H274799 9.111 0.229 9.224 -0.8460 0.0639 -0.8159 39409TIP3 OH274800 8.004 0.691 12.384 -0.1978 0.1914 -0.7125 39409TIP3 H174801 7.997 0.605 12.344 -0.9166 0.6368 -1.5734 39409TIP3 H274802 7.981 0.752 12.314 -1.0411 1.0116 0.2536 39410TIP3 OH274803 11.593 3.700 4.319 -0.3258 0.2851 -0.4506 39410TIP3 H174804 11.580 3.609 4.292 2.8639 0.2570 -2.2886 39410TIP3 H274805 11.623 3.694 4.410 -1.7190 -0.3214 -0.0018 39411TIP3 OH274806 0.237 7.696 3.982 -0.3473 -0.2538 -0.2616 39411TIP3 H174807 0.220 7.645 4.061 0.0086 1.7288 1.1610 39411TIP3 H274808 0.247 7.786 4.013 -3.2023 1.1383 -2.8932 39412TIP3 OH274809 8.719 10.053 0.329 0.5730 -0.4759 0.0819 39412TIP3 H174810 8.674 10.073 0.411 0.6329 -0.8710 0.2127 39412TIP3 H274811 8.654 10.072 0.261 0.7165 0.4060 0.1856 39413TIP3 OH274812 7.795 1.829 0.913 -0.1770 -0.0950 -0.4771 39413TIP3 H174813 7.761 1.742 0.890 0.7904 -0.7405 0.4310 39413TIP3 H274814 7.837 1.861 0.833 0.0784 -0.7701 -0.6196 39414TIP3 OH274815 5.933 11.265 4.701 -0.2677 -0.3445 0.3842 39414TIP3 H174816 5.939 11.239 4.610 0.9733 -2.0692 0.9086 39414TIP3 H274817 6.022 11.291 4.725 -0.5321 -0.1163 1.1756 39415TIP3 OH274818 9.376 0.042 8.972 0.1803 -0.2082 0.8358 39415TIP3 H174819 9.384 0.130 9.007 0.3613 0.4577 -0.8141 39415TIP3 H274820 9.350 0.054 8.881 0.3767 -1.8482 0.5294 39416TIP3 OH274821 10.726 0.552 10.908 -0.4588 0.3102 0.2491 39416TIP3 H174822 10.767 0.474 10.869 -0.2757 0.7116 -0.3755 39416TIP3 H274823 10.703 0.525 10.996 -1.4814 -0.8403 -0.3391 39417TIP3 OH274824 7.756 0.297 2.036 0.1129 0.1993 -0.0341 39417TIP3 H174825 7.697 0.319 1.963 -1.3176 0.0505 1.0332 39417TIP3 H274826 7.744 0.369 2.098 -0.2308 -0.6775 0.9398 39418TIP3 OH274827 0.081 9.911 3.258 1.5327 0.1477 -0.4470 39418TIP3 H174828 0.098 10.005 3.255 0.3424 0.4739 1.5134 39418TIP3 H274829 0.119 9.882 3.341 1.3013 -0.9919 -0.7162 39419TIP3 OH274830 1.797 2.308 11.004 0.0333 -0.2151 -0.7127 39419TIP3 H174831 1.769 2.395 11.033 -1.8722 -0.8289 -0.5205 39419TIP3 H274832 1.771 2.250 11.076 0.8265 -1.0013 -1.0497 39420TIP3 OH274833 0.287 5.489 2.973 0.2284 -0.1087 -0.6415 39420TIP3 H174834 0.218 5.507 3.036 0.3454 -0.4530 -0.4126 39420TIP3 H274835 0.246 5.502 2.887 0.0140 0.1560 -0.4994 39421TIP3 OH274836 3.341 6.668 2.242 0.1210 0.5642 0.0867 39421TIP3 H174837 3.420 6.669 2.188 0.8463 1.0268 1.1055 39421TIP3 H274838 3.374 6.656 2.332 -0.7670 2.8357 0.7941 39422TIP3 OH274839 10.652 9.320 2.158 0.3758 -0.0569 -0.6168 39422TIP3 H174840 10.678 9.407 2.189 2.8273 -1.3242 1.2380 39422TIP3 H274841 10.562 9.311 2.187 0.4148 1.4763 0.1015 39423TIP3 OH274842 6.526 3.353 12.850 -0.0904 0.2637 -0.5152 39423TIP3 H174843 6.560 3.417 12.912 -0.1538 0.3097 -0.5270 39423TIP3 H274844 6.580 3.275 12.863 -1.4252 -0.4533 1.0878 39424TIP3 OH274845 1.021 5.525 2.210 -0.0908 0.3220 -0.0636 39424TIP3 H174846 1.110 5.548 2.181 -0.0902 -1.8017 -1.9993 39424TIP3 H274847 0.965 5.589 2.166 0.3606 0.7605 -0.0187 39425TIP3 OH274848 4.370 3.075 11.414 -0.5009 0.5149 -0.4958 39425TIP3 H174849 4.428 3.098 11.487 -1.3105 0.7371 0.0857 39425TIP3 H274850 4.286 3.055 11.455 -0.6461 -0.5268 -1.2613 39426TIP3 OH274851 3.591 1.368 12.720 -0.7056 -0.9876 0.7621 39426TIP3 H174852 3.495 1.368 12.713 -0.6544 0.5307 -0.4829 39426TIP3 H274853 3.619 1.442 12.666 1.2163 -1.6850 0.7246 39427TIP3 OH274854 0.680 6.532 11.582 0.7601 0.4502 -0.5997 39427TIP3 H174855 0.735 6.482 11.521 0.6609 0.3087 -0.5740 39427TIP3 H274856 0.689 6.486 11.666 -0.6217 -0.5018 -0.9405 39428TIP3 OH274857 4.534 7.904 11.617 0.6027 -0.1926 0.0867 39428TIP3 H174858 4.511 7.889 11.709 -0.6208 1.1596 0.0410 39428TIP3 H274859 4.450 7.909 11.572 1.0827 1.3870 -0.7146 39429TIP3 OH274860 8.384 1.888 9.916 0.9224 0.2069 0.3671 39429TIP3 H174861 8.458 1.905 9.859 -0.0486 -0.1177 -1.0391 39429TIP3 H274862 8.333 1.969 9.916 0.8993 0.1976 0.7600 39430TIP3 OH274863 4.552 8.013 11.987 -0.5034 0.1408 0.1998 39430TIP3 H174864 4.627 8.032 11.931 0.5042 -0.2206 1.3734 39430TIP3 H274865 4.481 7.991 11.926 0.1380 1.1559 -0.9538 39431TIP3 OH274866 6.626 10.130 0.515 0.1887 0.0878 -0.3491 39431TIP3 H174867 6.633 10.146 0.609 -0.4754 1.9446 -0.5639 39431TIP3 H274868 6.704 10.171 0.478 0.8084 -1.2534 -0.5735 39432TIP3 OH274869 1.324 1.526 4.010 0.9277 -0.4510 0.5874 39432TIP3 H174870 1.363 1.573 3.937 -1.0735 -2.0471 -1.6746 39432TIP3 H274871 1.286 1.595 4.065 -0.1011 0.7270 -1.4966 39433TIP3 OH274872 11.713 11.155 11.647 -0.0512 0.1348 0.0034 39433TIP3 H174873 11.681 11.106 11.723 -1.2490 -0.1233 -0.6488 39433TIP3 H274874 11.667 11.239 11.652 -0.7702 -0.1947 -0.8801 39434TIP3 OH274875 2.498 10.766 3.427 -0.0466 -0.5074 0.3111 39434TIP3 H174876 2.409 10.797 3.412 0.6879 0.5359 -2.5037 39434TIP3 H274877 2.513 10.781 3.521 -2.5734 -0.1623 0.7328 39435TIP3 OH274878 4.749 5.449 2.835 0.0660 0.3840 -0.6981 39435TIP3 H174879 4.793 5.430 2.753 -1.7581 1.1552 -1.9203 39435TIP3 H274880 4.673 5.391 2.837 0.0505 0.4083 0.4230 39436TIP3 OH274881 1.220 5.873 8.931 0.0582 -0.3300 -0.5530 39436TIP3 H174882 1.138 5.834 8.900 0.0951 0.2901 -1.4603 39436TIP3 H274883 1.282 5.859 8.860 0.8841 -1.1619 0.2873 39437TIP3 OH274884 5.494 2.554 9.647 -0.1296 0.2606 -0.3542 39437TIP3 H174885 5.588 2.571 9.643 -0.5894 3.3223 -3.0976 39437TIP3 H274886 5.479 2.482 9.586 0.3270 0.5863 -0.8572 39438TIP3 OH274887 8.753 2.619 11.315 0.4748 0.2956 0.3955 39438TIP3 H174888 8.753 2.707 11.353 -1.3004 0.2413 0.6263 39438TIP3 H274889 8.845 2.593 11.314 0.9872 1.9774 0.7189 39439TIP3 OH274890 8.681 10.353 0.465 -0.1983 0.3415 -0.2685 39439TIP3 H174891 8.749 10.330 0.529 -2.2674 1.6255 2.5917 39439TIP3 H274892 8.613 10.287 0.477 -1.5889 1.8329 0.5780 39440TIP3 OH274893 1.019 4.654 11.369 -0.4350 -0.6376 -0.2400 39440TIP3 H174894 1.034 4.574 11.319 0.3066 -0.9144 0.4042 39440TIP3 H274895 1.041 4.725 11.309 -1.1050 -0.9133 -0.8149 39441TIP3 OH274896 6.761 8.616 2.136 0.2129 -0.2905 0.0942 39441TIP3 H174897 6.697 8.563 2.089 -0.6336 -0.9778 1.9359 39441TIP3 H274898 6.717 8.700 2.151 -0.3031 -0.7588 1.3493 39442TIP3 OH274899 2.959 10.931 12.522 0.2282 -0.0088 -0.0320 39442TIP3 H174900 3.037 10.889 12.560 0.7823 0.8318 -0.2104 39442TIP3 H274901 2.885 10.886 12.563 0.8019 0.1967 1.2857 39443TIP3 OH274902 5.304 4.527 5.198 0.0312 0.2765 0.8119 39443TIP3 H174903 5.268 4.594 5.256 0.1692 0.9900 0.0833 39443TIP3 H274904 5.388 4.563 5.169 0.6546 -0.7116 1.3014 39444TIP3 OH274905 8.280 2.198 0.851 0.4632 0.7926 -0.2740 39444TIP3 H174906 8.242 2.250 0.922 3.3127 1.1676 1.1110 39444TIP3 H274907 8.250 2.109 0.868 0.6822 0.9660 1.1279 39445TIP3 OH274908 0.384 11.158 4.040 -0.0481 -0.1981 0.2770 39445TIP3 H174909 0.321 11.191 3.976 1.2015 -0.4481 -1.1595 39445TIP3 H274910 0.438 11.234 4.062 -0.8336 0.0205 1.5106 39446TIP3 OH274911 5.511 9.900 4.868 0.6386 0.4767 -0.2563 39446TIP3 H174912 5.485 9.990 4.889 -0.0120 0.5927 -1.4333 39446TIP3 H274913 5.597 9.890 4.908 1.4482 2.1805 -1.3923 39447TIP3 OH274914 6.839 0.811 11.283 -0.5960 0.0065 -0.3163 39447TIP3 H174915 6.869 0.729 11.244 1.1796 0.3041 0.3471 39447TIP3 H274916 6.856 0.800 11.377 -0.3506 1.1121 -0.2198 39448TIP3 OH274917 2.375 7.440 3.863 0.2413 -0.4738 -0.3295 39448TIP3 H174918 2.438 7.414 3.931 1.8428 1.5127 -0.9619 39448TIP3 H274919 2.346 7.527 3.889 -1.4536 -0.8877 -0.6764 39449TIP3 OH274920 8.733 10.361 2.517 -0.3220 0.1863 0.3563 39449TIP3 H174921 8.712 10.284 2.569 0.5421 0.4294 1.1021 39449TIP3 H274922 8.778 10.327 2.440 0.0393 -0.0637 0.6739 39450TIP3 OH274923 5.152 4.187 0.798 0.1888 0.7385 -0.3372 39450TIP3 H174924 5.110 4.257 0.848 -0.5403 1.9146 -2.4582 39450TIP3 H274925 5.214 4.233 0.741 -0.8883 -0.2083 -2.3643 39451TIP3 OH274926 1.218 10.005 9.212 0.6749 -0.4033 -0.0428 39451TIP3 H174927 1.204 9.975 9.301 -0.4663 0.7273 0.1923 39451TIP3 H274928 1.147 9.966 9.162 1.8800 -1.8556 -0.7027 39452TIP3 OH274929 6.733 5.761 3.854 0.6216 -0.1373 -0.1126 39452TIP3 H174930 6.710 5.774 3.946 -0.9161 1.1555 -0.6263 39452TIP3 H274931 6.793 5.687 3.854 1.9741 0.8512 2.0987 39453TIP3 OH274932 1.324 4.732 11.459 -0.1746 -0.2009 -0.2814 39453TIP3 H174933 1.317 4.687 11.375 0.5121 1.5860 -1.3437 39453TIP3 H274934 1.326 4.825 11.437 -4.9926 0.7690 1.9849 39454TIP3 OH274935 7.382 4.711 11.114 0.0743 0.3598 0.8332 39454TIP3 H174936 7.435 4.631 11.115 -0.3829 0.0141 -0.4981 39454TIP3 H274937 7.435 4.776 11.160 2.2883 0.4068 -1.5774 39455TIP3 OH274938 1.513 11.043 8.777 -0.5174 -0.0666 -0.4768 39455TIP3 H174939 1.605 11.063 8.759 0.0531 -1.3099 0.9001 39455TIP3 H274940 1.466 11.079 8.702 1.1236 0.2816 -1.3870 39456TIP3 OH274941 5.151 6.408 11.774 0.0811 0.4054 0.0618 39456TIP3 H174942 5.136 6.433 11.866 0.8253 1.3957 -0.0710 39456TIP3 H274943 5.150 6.312 11.775 -1.6810 0.3919 0.7936 39457TIP3 OH274944 6.394 2.767 12.452 0.4635 0.1595 -0.2243 39457TIP3 H174945 6.450 2.748 12.528 2.4190 1.0903 -1.3378 39457TIP3 H274946 6.351 2.850 12.475 -0.0406 -0.2772 0.4272 39458TIP3 OH274947 3.794 11.688 1.795 0.3293 -0.1292 -0.3011 39458TIP3 H174948 3.793 11.621 1.865 -0.0335 0.8435 0.6534 39458TIP3 H274949 3.728 11.657 1.732 -0.2723 -0.3811 0.4270 39459TIP3 OH274950 6.126 4.044 9.606 0.3182 -0.0834 0.4405 39459TIP3 H174951 6.155 4.112 9.666 -0.2256 -1.4400 2.3351 39459TIP3 H274952 6.136 3.962 9.655 -0.8413 -1.1894 -1.0512 39460TIP3 OH274953 4.855 6.378 0.709 0.7720 0.4128 0.3013 39460TIP3 H174954 4.845 6.305 0.770 -0.4495 1.6250 1.6268 39460TIP3 H274955 4.803 6.354 0.633 0.2752 -0.0619 0.7843 39461TIP3 OH274956 2.360 4.057 11.748 -0.2603 0.0548 0.4260 39461TIP3 H174957 2.266 4.076 11.747 -0.7322 -1.8999 1.5869 39461TIP3 H274958 2.400 4.127 11.696 -2.3862 0.7280 -0.3951 39462TIP3 OH274959 4.469 10.848 4.466 0.2651 0.2509 -0.2622 39462TIP3 H174960 4.410 10.902 4.413 0.5830 -1.9530 -3.1177 39462TIP3 H274961 4.553 10.894 4.461 0.3645 -0.0541 -2.0321 39463TIP3 OH274962 5.152 3.115 4.708 -0.4232 -0.2666 -0.0024 39463TIP3 H174963 5.164 3.087 4.799 -0.3720 1.5309 0.6047 39463TIP3 H274964 5.132 3.209 4.715 0.9848 0.2558 -1.9082 39464TIP3 OH274965 9.951 1.833 9.959 -0.2345 -0.1672 0.0655 39464TIP3 H174966 9.923 1.803 9.873 -1.2996 0.0627 0.3160 39464TIP3 H274967 9.875 1.819 10.015 0.1970 0.3745 0.8046 39465TIP3 OH274968 10.526 1.373 12.801 -0.5089 0.2003 -0.2528 39465TIP3 H174969 10.492 1.456 12.834 -1.8692 -1.0700 1.7456 39465TIP3 H274970 10.448 1.326 12.770 0.1901 -0.5167 -0.9892 39466TIP3 OH274971 0.526 8.304 1.733 0.0520 0.0087 -0.5882 39466TIP3 H174972 0.553 8.338 1.647 0.7647 -0.7629 -0.6768 39466TIP3 H274973 0.505 8.212 1.717 -1.7613 0.3395 -0.3269 39467TIP3 OH274974 6.810 9.596 1.921 -0.2453 -0.5691 0.0188 39467TIP3 H174975 6.748 9.527 1.896 -1.7945 0.8285 -0.1673 39467TIP3 H274976 6.888 9.577 1.870 -0.7719 -1.9518 -0.3294 39468TIP3 OH274977 8.678 1.275 0.610 0.1856 -0.7926 1.1007 39468TIP3 H174978 8.690 1.369 0.622 1.5852 -0.5708 -1.2155 39468TIP3 H274979 8.645 1.243 0.694 -2.7325 2.0930 1.2442 39469TIP3 OH274980 2.597 0.961 9.184 0.7373 -0.4897 0.4057 39469TIP3 H174981 2.624 0.923 9.267 -0.5024 0.3833 1.2427 39469TIP3 H274982 2.592 1.055 9.201 1.2564 -0.2035 -0.8915 39470TIP3 OH274983 1.888 5.282 2.018 0.5190 -0.2989 0.0002 39470TIP3 H174984 1.873 5.213 2.083 -0.4627 -0.7357 -0.6641 39470TIP3 H274985 1.872 5.363 2.066 -2.0582 -0.6613 -0.0855 39471TIP3 OH274986 9.428 9.647 8.286 0.3828 0.1351 -0.1954 39471TIP3 H174987 9.350 9.598 8.312 0.5983 1.0258 2.3514 39471TIP3 H274988 9.406 9.682 8.199 -0.9513 -1.8406 -0.7227 39472TIP3 OH274989 0.781 2.487 11.864 -0.4014 0.4141 0.1679 39472TIP3 H174990 0.750 2.506 11.953 0.8628 -2.0496 1.2479 39472TIP3 H274991 0.702 2.471 11.813 -1.1012 -0.6440 1.5317 39473TIP3 OH274992 8.534 0.173 11.469 0.3068 -0.1245 0.1557 39473TIP3 H174993 8.585 0.119 11.409 0.9262 0.1326 0.4415 39473TIP3 H274994 8.444 0.142 11.459 0.1104 0.9530 -2.0886 39474TIP3 OH274995 5.921 9.188 2.002 -0.3170 -0.5846 -0.4654 39474TIP3 H174996 6.014 9.174 2.020 -0.5899 -1.2636 0.5097 39474TIP3 H274997 5.876 9.137 2.069 -1.3979 0.1536 -0.6027 39475TIP3 OH274998 3.479 1.610 4.631 0.3870 -0.3548 -0.2606 39475TIP3 H174999 3.400 1.604 4.684 -1.0885 0.2246 -2.2563 39475TIP3 H275000 3.508 1.519 4.620 -0.8158 -0.7022 -0.6351 39476TIP3 OH275001 7.904 4.220 3.179 0.5442 -0.3043 -0.2002 39476TIP3 H175002 7.901 4.270 3.097 1.8687 1.0060 0.4976 39476TIP3 H275003 7.919 4.129 3.151 1.4457 0.1917 -1.4099 39477TIP3 OH275004 7.762 5.983 12.793 0.5913 0.3714 -0.0830 39477TIP3 H175005 7.775 5.965 12.700 0.1459 0.8868 -0.2472 39477TIP3 H275006 7.688 5.928 12.818 1.2312 -0.4000 0.1766 39478TIP3 OH275007 3.028 2.411 0.250 0.0053 0.2439 0.2987 39478TIP3 H175008 2.964 2.369 0.192 -0.8840 0.7583 0.8689 39478TIP3 H275009 3.108 2.360 0.239 -0.6208 -0.6790 -0.1306 39479TIP3 OH275010 11.123 2.832 10.771 0.8537 -0.2598 -0.0420 39479TIP3 H175011 11.088 2.749 10.738 1.7709 -0.6734 -0.0100 39479TIP3 H275012 11.180 2.806 10.844 0.8915 0.4276 0.1808 39480TIP3 OH275013 4.994 5.459 3.010 -0.0882 0.0625 -0.4252 39480TIP3 H175014 5.039 5.539 2.983 -1.9282 1.4070 0.3123 39480TIP3 H275015 4.907 5.466 2.972 -0.5415 -1.2325 0.3061 39481TIP3 OH275016 9.371 10.592 3.718 -0.1393 -0.1518 -0.6283 39481TIP3 H175017 9.375 10.591 3.623 -0.7637 0.8065 -0.6844 39481TIP3 H275018 9.319 10.515 3.741 0.4121 -0.6482 -1.0312 39482TIP3 OH275019 5.453 2.972 4.271 0.1654 -0.4947 -0.3046 39482TIP3 H175020 5.397 2.942 4.342 -1.3346 1.3977 -0.6248 39482TIP3 H275021 5.477 3.061 4.295 1.2886 -0.5209 -1.2421 39483TIP3 OH275022 10.129 11.825 10.186 -0.0459 -0.0958 -0.3099 39483TIP3 H175023 10.102 11.753 10.243 2.9337 -1.1323 -0.0104 39483TIP3 H275024 10.125 11.788 10.098 0.5163 -0.2978 -0.2512 39484TIP3 OH275025 5.144 7.785 12.279 -0.0370 0.1586 -0.2024 39484TIP3 H175026 5.091 7.838 12.219 -0.9664 -1.0551 -0.5098 39484TIP3 H275027 5.170 7.709 12.227 -0.0899 -0.4768 0.6783 39485TIP3 OH275028 11.022 7.785 12.663 0.2151 -0.0832 -0.1836 39485TIP3 H175029 10.933 7.749 12.665 -0.2689 0.8185 -2.4774 39485TIP3 H275030 11.077 7.712 12.635 0.1520 -0.4974 0.7236 39486TIP3 OH275031 0.385 4.974 0.075 -0.5721 0.3340 -0.3719 39486TIP3 H175032 0.327 4.923 0.019 0.4104 0.9412 -1.9914 39486TIP3 H275033 0.366 4.943 0.164 -2.1778 -0.6356 -1.0163 39487TIP3 OH275034 8.449 10.565 13.027 0.0653 -0.0994 -0.1188 39487TIP3 H175035 8.452 10.483 12.978 1.5199 -0.5643 0.6913 39487TIP3 H275036 8.464 10.633 12.961 0.3826 -0.5932 -0.5632 39488TIP3 OH275037 8.059 1.499 3.872 0.5553 0.0461 0.1871 39488TIP3 H175038 8.131 1.556 3.899 -1.0088 3.5336 -2.2915 39488TIP3 H275039 8.060 1.501 3.777 -2.4103 -0.2778 0.0402 39489TIP3 OH275040 8.559 3.660 1.046 0.0596 -0.3759 -0.4224 39489TIP3 H175041 8.494 3.628 0.983 -0.3643 0.5155 -0.4555 39489TIP3 H275042 8.623 3.707 0.994 0.2050 -0.4235 -0.2873 39490TIP3 OH275043 2.241 2.176 12.506 -0.3915 0.1669 -0.6017 39490TIP3 H175044 2.218 2.143 12.419 1.6056 0.2548 -1.2083 39490TIP3 H275045 2.229 2.100 12.564 -0.4167 -0.2878 -1.1897 39491TIP3 OH275046 6.793 3.626 12.447 -0.1641 -0.1043 -0.6068 39491TIP3 H175047 6.801 3.599 12.539 -0.1537 1.8224 -0.0042 39491TIP3 H275048 6.805 3.545 12.397 -0.0768 -1.1739 1.0806 39492TIP3 OH275049 2.281 3.883 9.948 -0.0466 0.6712 0.4524 39492TIP3 H175050 2.252 3.794 9.929 -0.6914 0.4774 2.1758 39492TIP3 H275051 2.274 3.891 10.043 2.2114 1.8068 0.5984 39493TIP3 OH275052 6.276 2.823 10.738 -0.3786 0.4448 -0.0794 39493TIP3 H175053 6.217 2.898 10.740 -0.8914 0.0364 0.4426 39493TIP3 H275054 6.251 2.774 10.659 -2.0907 -0.7715 1.1413 39494TIP3 OH275055 0.484 7.155 8.114 -0.4364 -0.2912 0.3903 39494TIP3 H175056 0.406 7.139 8.168 -0.4744 -3.1942 -0.3405 39494TIP3 H275057 0.551 7.097 8.151 0.5197 0.0745 -0.6996 39495TIP3 OH275058 1.501 0.151 10.572 0.6550 0.7752 0.5718 39495TIP3 H175059 1.520 0.217 10.506 -2.8815 1.8678 0.4094 39495TIP3 H275060 1.519 0.194 10.655 -1.3969 2.0110 0.4580 39496TIP3 OH275061 6.700 0.691 3.506 0.3796 -0.1172 0.4347 39496TIP3 H175062 6.605 0.698 3.503 0.3377 -0.4375 0.8413 39496TIP3 H275063 6.718 0.598 3.493 0.6233 -0.1002 0.6390 39497TIP3 OH275064 10.848 6.863 7.402 0.3907 -0.1063 -0.6980 39497TIP3 H175065 10.865 6.957 7.400 1.7571 -0.2970 0.3218 39497TIP3 H275066 10.797 6.846 7.323 -0.6251 1.6145 -0.4652 39498TIP3 OH275067 4.195 0.089 4.061 0.3735 -0.3188 -0.3511 39498TIP3 H175068 4.159 0.008 4.098 0.2485 -0.7167 -1.3104 39498TIP3 H275069 4.187 0.077 3.967 -1.2687 1.5383 -0.5155 39499TIP3 OH275070 4.210 7.825 11.169 0.8151 0.1568 -0.3328 39499TIP3 H175071 4.207 7.886 11.095 1.9142 1.4808 0.6657 39499TIP3 H275072 4.134 7.769 11.156 2.1279 -1.1655 -3.7075 39500TIP3 OH275073 2.482 6.594 4.588 -0.2965 0.0582 -0.3211 39500TIP3 H175074 2.572 6.612 4.612 -0.6745 0.4693 0.8279 39500TIP3 H275075 2.431 6.666 4.624 -0.8438 1.2266 -3.1184 39501TIP3 OH275076 0.967 11.696 11.115 -0.0960 -0.2546 0.4838 39501TIP3 H175077 0.980 11.686 11.020 -1.9357 -0.0452 0.1730 39501TIP3 H275078 0.973 11.790 11.130 -1.4634 -0.1081 0.2635 39502TIP3 OH275079 5.640 3.897 10.473 0.5055 -0.6560 -0.1607 39502TIP3 H175080 5.677 3.865 10.391 0.0145 -0.5780 -0.4175 39502TIP3 H275081 5.711 3.945 10.514 0.5466 -0.0803 -0.8821 39503TIP3 OH275082 6.788 3.597 2.884 0.9659 0.2066 -0.7265 39503TIP3 H175083 6.822 3.550 2.960 0.4208 -0.8468 -1.1156 39503TIP3 H275084 6.862 3.650 2.853 1.5462 -0.2744 -0.1801 39504TIP3 OH275085 4.398 10.810 1.227 0.7445 -0.2184 0.9674 39504TIP3 H175086 4.412 10.763 1.145 1.6757 -0.2368 1.1324 39504TIP3 H275087 4.392 10.902 1.202 -0.1267 -0.3190 0.7575 39505TIP3 OH275088 6.435 2.499 3.214 0.4248 -0.2079 -0.5875 39505TIP3 H175089 6.530 2.507 3.230 0.1033 1.0385 0.9772 39505TIP3 H275090 6.421 2.406 3.197 1.9136 -0.4265 -0.7544 39506TIP3 OH275091 3.000 5.170 1.213 0.1057 0.7033 -0.7002 39506TIP3 H175092 2.926 5.151 1.270 0.8477 -1.8627 -0.4424 39506TIP3 H275093 3.057 5.226 1.265 -0.0674 -0.1497 0.4581 39507TIP3 OH275094 10.001 2.531 10.466 0.0048 -0.0364 0.0293 39507TIP3 H175095 9.938 2.600 10.485 0.5900 0.3477 0.6195 39507TIP3 H275096 9.982 2.505 10.376 -2.5740 -1.6068 0.9158 39508TIP3 OH275097 0.037 11.598 0.755 -0.0429 -0.4634 -0.5568 39508TIP3 H175098 0.117 11.645 0.779 -0.9575 0.0790 1.6644 39508TIP3 H275099 -0.029 11.667 0.745 -0.6719 -1.0540 -0.4856 39509TIP3 OH275100 8.351 10.620 3.428 0.0431 0.2227 0.1556 39509TIP3 H175101 8.263 10.653 3.447 0.1917 0.2053 0.9217 39509TIP3 H275102 8.368 10.558 3.499 0.8142 0.4815 0.1973 39510TIP3 OH275103 3.599 2.433 1.161 0.0039 0.3306 -0.2942 39510TIP3 H175104 3.607 2.460 1.069 1.0028 0.3935 -0.1975 39510TIP3 H275105 3.596 2.337 1.157 1.3841 0.2745 -0.3160 39511TIP3 OH275106 10.175 1.612 9.710 -0.2066 0.6728 -0.3479 39511TIP3 H175107 10.110 1.654 9.654 -0.3886 -1.1243 -1.5670 39511TIP3 H275108 10.123 1.566 9.776 -0.1301 0.1739 -0.6327 39512TIP3 OH275109 6.731 6.588 9.860 0.1414 -0.0294 0.7195 39512TIP3 H175110 6.781 6.520 9.906 1.2941 -0.4866 -1.1116 39512TIP3 H275111 6.640 6.570 9.884 0.4371 -2.0610 0.5509 39513TIP3 OH275112 0.865 10.303 3.458 -0.2018 0.2136 0.2657 39513TIP3 H175113 0.814 10.281 3.536 1.1016 -1.7739 0.6245 39513TIP3 H275114 0.803 10.346 3.400 -2.0308 -1.1485 1.1185 39514TIP3 OH275115 10.082 8.647 2.439 -0.0295 0.1310 -0.0881 39514TIP3 H175116 10.011 8.582 2.441 -0.3098 0.4380 0.0410 39514TIP3 H275117 10.138 8.618 2.367 -0.4170 0.0203 -0.3514 39515TIP3 OH275118 10.573 6.097 11.696 -0.4734 0.1106 -0.0579 39515TIP3 H175119 10.604 6.150 11.769 -2.2603 2.3296 -0.7872 39515TIP3 H275120 10.565 6.008 11.732 -1.2041 1.1105 2.4176 39516TIP3 OH275121 8.200 10.776 1.295 0.3774 -0.2084 -0.0987 39516TIP3 H175122 8.151 10.697 1.320 0.8080 -0.7458 -0.9056 39516TIP3 H275123 8.218 10.763 1.202 -0.0754 1.1308 -0.3897 39517TIP3 OH275124 3.099 10.792 3.832 -0.1636 0.0029 0.3584 39517TIP3 H175125 3.159 10.853 3.875 0.5669 0.1726 -0.8638 39517TIP3 H275126 3.136 10.706 3.847 -0.0523 0.0405 0.3020 39518TIP3 OH275127 5.685 8.577 1.754 0.0125 0.7379 0.0235 39518TIP3 H175128 5.633 8.532 1.820 -0.3909 -0.0961 -0.8364 39518TIP3 H275129 5.776 8.564 1.781 -0.1814 1.6901 1.2047 39519TIP3 OH275130 9.888 3.665 4.047 -0.1394 0.1879 0.2667 39519TIP3 H175131 9.829 3.592 4.026 -0.7475 0.5310 0.7382 39519TIP3 H275132 9.923 3.643 4.133 1.9639 -0.9701 -0.8082 39520TIP3 OH275133 1.374 4.420 4.610 -0.0863 -0.0083 0.5621 39520TIP3 H175134 1.294 4.390 4.651 0.7449 -1.6926 1.0188 39520TIP3 H275135 1.437 4.428 4.682 0.4288 0.3406 0.0867 39521TIP3 OH275136 4.761 4.561 10.185 -0.0871 0.5217 -0.4061 39521TIP3 H175137 4.690 4.611 10.145 0.2678 0.7627 -0.7441 39521TIP3 H275138 4.718 4.503 10.248 -0.7062 -0.1820 -1.4395 39522TIP3 OH275139 10.495 7.996 8.976 0.5478 -0.6233 -0.5690 39522TIP3 H175140 10.500 8.092 8.978 0.7027 -0.5601 -2.5056 39522TIP3 H275141 10.518 7.970 9.065 1.1370 1.1048 -0.1637 39523TIP3 OH275142 5.869 7.155 3.280 0.6762 -0.2698 -0.0162 39523TIP3 H175143 5.793 7.100 3.260 0.6577 -0.3437 0.2486 39523TIP3 H275144 5.879 7.148 3.375 2.4263 -2.1641 -0.2706 39524TIP3 OH275145 4.254 10.558 11.541 0.5897 -0.8374 0.0609 39524TIP3 H175146 4.282 10.629 11.482 -1.1460 -0.2535 -0.1126 39524TIP3 H275147 4.211 10.495 11.484 -1.4627 -0.0818 0.6799 39525TIP3 OH275148 0.221 8.651 2.277 -0.0738 0.3312 -0.6362 39525TIP3 H175149 0.228 8.686 2.365 1.0637 1.1768 -1.0465 39525TIP3 H275150 0.233 8.727 2.220 0.5021 -0.4071 -1.5265 39526TIP3 OH275151 11.120 5.144 0.651 -0.4013 0.2486 -0.1056 39526TIP3 H175152 11.047 5.097 0.692 -0.2506 0.1928 0.1025 39526TIP3 H275153 11.155 5.199 0.722 0.2248 -0.2783 -0.0023 39527TIP3 OH275154 5.819 4.055 3.141 0.4998 0.4010 -0.4076 39527TIP3 H175155 5.743 4.087 3.093 -0.8652 -0.2877 1.1798 39527TIP3 H275156 5.785 3.984 3.195 2.3620 -0.1787 0.0921 39528TIP3 OH275157 3.507 5.319 3.173 -0.0632 0.2778 0.3149 39528TIP3 H175158 3.521 5.410 3.148 -1.2413 0.3244 -0.2661 39528TIP3 H275159 3.537 5.268 3.097 -0.2119 0.2345 0.2835 39529TIP3 OH275160 1.135 5.854 1.934 0.2167 -0.8396 -0.3701 39529TIP3 H175161 1.122 5.922 2.000 0.5078 -0.3812 -0.7784 39529TIP3 H275162 1.229 5.836 1.935 0.1696 -1.0955 -0.4017 39530TIP3 OH275163 3.985 9.239 3.100 -0.1199 0.2189 -0.5023 39530TIP3 H175164 4.000 9.313 3.158 -0.7346 -0.4204 0.5156 39530TIP3 H275165 3.900 9.257 3.060 0.3526 0.7104 -1.2967 39531TIP3 OH275166 6.730 9.226 2.994 -0.2184 0.7497 -0.0149 39531TIP3 H175167 6.682 9.156 3.038 0.5136 -0.1552 -0.6231 39531TIP3 H275168 6.690 9.306 3.027 0.5082 0.1410 2.5619 39532TIP3 OH275169 7.189 3.701 12.502 0.0610 0.6911 0.5759 39532TIP3 H175170 7.259 3.762 12.481 -1.7011 3.4695 2.1376 39532TIP3 H275171 7.117 3.726 12.444 -0.1620 -1.1533 -0.0145 39533TIP3 OH275172 10.457 8.882 11.713 -0.3827 -0.0165 -0.1530 39533TIP3 H175173 10.534 8.926 11.676 -1.4177 0.6318 -1.6206 39533TIP3 H275174 10.410 8.951 11.758 -0.6550 -0.1867 -0.1786 39534TIP3 OH275175 3.480 5.602 12.145 -0.1488 -0.3041 0.0069 39534TIP3 H175176 3.570 5.603 12.177 -0.7996 0.1799 1.9649 39534TIP3 H275177 3.472 5.682 12.092 0.2718 0.2669 0.7858 39535TIP3 OH275178 10.679 7.577 9.858 0.0380 0.0984 -0.4983 39535TIP3 H175179 10.678 7.533 9.773 1.9418 -1.0544 0.0220 39535TIP3 H275180 10.643 7.511 9.919 0.0656 0.3746 -0.1816 39536TIP3 OH275181 8.980 0.897 10.656 0.2801 -0.5248 0.0698 39536TIP3 H175182 8.924 0.888 10.734 -0.0043 -1.4294 -0.2233 39536TIP3 H275183 9.019 0.811 10.645 0.9250 -0.1832 -0.3482 39537TIP3 OH275184 3.052 8.381 8.316 -0.0286 0.0732 0.0708 39537TIP3 H175185 2.962 8.407 8.335 -0.7090 -0.1794 -2.4995 39537TIP3 H275186 3.047 8.286 8.304 0.1077 0.3180 -2.2341 39538TIP3 OH275187 5.579 1.844 4.182 0.3190 -0.2557 0.4878 39538TIP3 H175188 5.500 1.894 4.159 -0.1353 -1.7600 -1.5293 39538TIP3 H275189 5.650 1.893 4.141 0.2894 0.3644 1.1501 39539TIP3 OH275190 5.941 4.413 9.519 -0.3732 -0.6054 0.7140 39539TIP3 H175191 5.897 4.330 9.536 -1.9985 -0.1735 -1.0994 39539TIP3 H275192 5.986 4.401 9.436 0.2036 0.0275 0.9217 39540TIP3 OH275193 2.012 4.766 2.202 0.2451 0.2246 1.0814 39540TIP3 H175194 1.928 4.727 2.178 0.4671 0.1264 0.4542 39540TIP3 H275195 2.061 4.696 2.244 -0.4555 0.6091 2.6270 39541TIP3 OH275196 10.239 3.553 2.860 0.4462 -0.2631 -0.6363 39541TIP3 H175197 10.171 3.603 2.905 1.9727 -0.7446 2.4175 39541TIP3 H275198 10.292 3.619 2.816 0.2866 0.4669 0.2480 39542TIP3 OH275199 1.524 1.817 4.475 0.1401 0.5828 0.9275 39542TIP3 H175200 1.551 1.893 4.526 0.1154 0.1611 1.5882 39542TIP3 H275201 1.487 1.757 4.540 0.8289 -0.3028 0.5257 39543TIP3 OH275202 1.506 11.549 10.936 -0.9380 0.1818 0.1611 39543TIP3 H175203 1.584 11.539 10.882 -0.6993 0.0389 0.5298 39543TIP3 H275204 1.501 11.469 10.987 -1.5002 0.0566 -0.0775 39544TIP3 OH275205 1.350 6.054 10.319 -0.5166 0.3781 -0.3443 39544TIP3 H175206 1.299 6.078 10.396 -0.4333 -0.0599 -0.1446 39544TIP3 H275207 1.353 6.133 10.265 1.9929 1.6675 1.4913 39545TIP3 OH275208 8.017 11.164 1.701 0.1714 -0.0548 0.0288 39545TIP3 H175209 8.054 11.158 1.789 -0.3540 -0.6968 0.2161 39545TIP3 H275210 8.091 11.183 1.645 0.3212 1.8193 0.7800 39546TIP3 OH275211 9.723 10.033 3.424 0.3962 -0.3749 -0.2123 39546TIP3 H175212 9.718 10.050 3.518 -0.3198 1.4134 -0.5354 39546TIP3 H275213 9.810 10.063 3.399 0.3333 -0.2060 -0.2301 39547TIP3 OH275214 5.807 3.803 2.867 0.0630 -0.4363 -0.2358 39547TIP3 H175215 5.781 3.895 2.876 2.5119 0.4392 -1.1481 39547TIP3 H275216 5.884 3.794 2.924 -0.2192 -1.9752 -0.0535 39548TIP3 OH275217 8.010 5.301 11.302 0.7974 -0.4089 -0.2205 39548TIP3 H175218 8.066 5.261 11.235 -2.7411 -1.2111 -2.9593 39548TIP3 H275219 8.027 5.395 11.294 0.9655 -0.5406 -1.7722 39549TIP3 OH275220 1.567 8.358 10.169 0.0033 0.3891 -0.0950 39549TIP3 H175221 1.589 8.445 10.136 -0.6263 0.3606 -0.6301 39549TIP3 H275222 1.638 8.336 10.229 0.5704 0.9482 -0.5446 39550TIP3 OH275223 8.095 2.092 0.219 0.0045 -0.0008 -0.2305 39550TIP3 H175224 8.167 2.143 0.257 0.3981 0.2515 -1.2842 39550TIP3 H275225 8.076 2.025 0.284 3.0448 -1.8402 -1.0447 39551TIP3 OH275226 1.300 5.719 11.795 0.5170 -0.0285 -0.1971 39551TIP3 H175227 1.221 5.762 11.826 1.3761 0.4839 1.4138 39551TIP3 H275228 1.269 5.653 11.732 -1.0891 0.6880 -0.1986 39552TIP3 OH275229 8.306 7.246 1.548 0.2894 -0.2681 0.3011 39552TIP3 H175230 8.268 7.192 1.617 -0.8247 0.5229 0.3233 39552TIP3 H275231 8.395 7.263 1.578 0.2192 -0.9468 0.9444 39553TIP3 OH275232 5.585 5.608 3.206 -0.2640 -0.4839 0.2634 39553TIP3 H175233 5.574 5.703 3.197 2.5722 -0.1363 -0.5308 39553TIP3 H275234 5.550 5.588 3.293 0.6859 1.6267 1.2141 39554TIP3 OH275235 7.825 2.211 11.088 -0.6812 0.3975 -0.4867 39554TIP3 H175236 7.853 2.186 11.000 -0.0655 -1.5320 0.1989 39554TIP3 H275237 7.830 2.129 11.138 -0.0868 1.6378 1.5707 39555TIP3 OH275238 0.723 0.042 9.707 -0.0574 -0.4077 0.5846 39555TIP3 H175239 0.717 0.052 9.802 -0.1479 3.0508 0.3448 39555TIP3 H275240 0.816 0.047 9.688 -0.1654 2.0067 0.3661 39556TIP3 OH275241 1.805 6.583 3.806 0.4269 -0.4109 -0.0564 39556TIP3 H175242 1.877 6.571 3.745 1.3572 1.1013 0.6811 39556TIP3 H275243 1.835 6.544 3.888 0.0538 -0.5629 0.0110 39557TIP3 OH275244 1.709 8.696 10.045 0.1747 -0.1598 0.3415 39557TIP3 H175245 1.741 8.775 10.090 2.1048 -0.2374 -0.7727 39557TIP3 H275246 1.779 8.631 10.059 -0.4233 -1.0134 -0.5099 39558TIP3 OH275247 3.151 10.499 2.512 0.9159 -0.2886 0.6674 39558TIP3 H175248 3.194 10.544 2.585 1.1756 -0.2541 0.4943 39558TIP3 H275249 3.059 10.526 2.518 0.2219 -2.7435 2.8788 39559TIP3 OH275250 7.663 10.446 9.268 0.0284 -0.0424 0.1532 39559TIP3 H175251 7.572 10.437 9.239 0.1099 -1.1575 0.2031 39559TIP3 H275252 7.656 10.466 9.361 -0.1683 -0.3065 0.1977 39560TIP3 OH275253 1.510 6.337 3.379 0.0723 -0.3622 0.5414 39560TIP3 H175254 1.537 6.248 3.356 0.4098 -0.4977 1.4045 39560TIP3 H275255 1.571 6.393 3.332 -1.2038 -0.5068 -1.3866 39561TIP3 OH275256 3.599 7.098 10.091 -0.3309 0.0122 0.4944 39561TIP3 H175257 3.584 7.191 10.107 0.0298 0.0551 0.5862 39561TIP3 H275258 3.694 7.089 10.085 -0.4124 -0.1828 -0.5909 39562TIP3 OH275259 6.634 9.882 2.380 0.0888 -0.3507 -0.2030 39562TIP3 H175260 6.699 9.838 2.325 0.5871 1.3562 -1.0572 39562TIP3 H275261 6.642 9.975 2.357 -2.2147 -0.0116 0.1549 39563TIP3 OH275262 1.709 2.175 10.403 0.6526 -0.3358 -0.2100 39563TIP3 H175263 1.677 2.226 10.477 1.1422 1.6782 -1.3252 39563TIP3 H275264 1.631 2.139 10.362 0.2342 0.1678 0.1417 39564TIP3 OH275265 6.279 9.711 5.220 -0.5029 -0.6096 -0.4936 39564TIP3 H175266 6.258 9.779 5.285 -2.3344 0.3118 -1.9379 39564TIP3 H275267 6.299 9.759 5.140 0.4676 -1.7436 -0.9617 39565TIP3 OH275268 10.230 0.801 1.931 -0.7412 -0.2373 -0.0572 39565TIP3 H175269 10.276 0.751 1.864 -1.4728 -0.3574 -0.4822 39565TIP3 H275270 10.148 0.752 1.945 -1.5292 0.8891 -0.5766 39566TIP3 OH275271 0.543 9.601 8.289 -0.4223 0.3625 0.4100 39566TIP3 H175272 0.485 9.588 8.214 0.0336 -0.5024 0.1953 39566TIP3 H275273 0.625 9.631 8.252 0.6454 -2.4609 0.2544 39567TIP3 OH275274 10.523 8.763 12.303 -0.3210 -0.7360 -0.3712 39567TIP3 H175275 10.617 8.778 12.314 -0.5349 0.4216 -0.0738 39567TIP3 H275276 10.484 8.795 12.384 -1.1758 0.7521 -1.3333 39568TIP3 OH275277 1.001 2.841 9.608 -0.1508 0.1668 -0.0580 39568TIP3 H175278 0.960 2.918 9.648 0.7841 0.8497 -0.3590 39568TIP3 H275279 0.929 2.793 9.567 -1.0111 -0.0796 1.6393 39569TIP3 OH275280 1.962 3.032 10.621 0.5959 -0.4343 0.7345 39569TIP3 H175281 1.991 2.943 10.599 0.6737 0.0441 -1.2759 39569TIP3 H275282 1.880 3.043 10.574 1.5111 1.1781 -0.5733 39570TIP3 OH275283 9.014 10.288 8.502 0.4273 -0.6063 0.2643 39570TIP3 H175284 9.029 10.309 8.594 0.2596 -1.2403 0.4376 39570TIP3 H275285 9.101 10.287 8.463 0.5388 -0.7977 0.5151 39571TIP3 OH275286 1.302 7.199 8.267 -0.3384 0.5423 -0.1469 39571TIP3 H175287 1.310 7.246 8.184 -1.9529 0.3262 -0.4650 39571TIP3 H275288 1.363 7.126 8.260 0.7780 1.4806 -0.4428 39572TIP3 OH275289 0.489 2.059 2.491 -0.6480 -0.3151 0.2909 39572TIP3 H175290 0.538 1.977 2.491 -0.1299 -0.0305 -1.1878 39572TIP3 H275291 0.421 2.046 2.558 0.1095 -1.5102 0.8650 39573TIP3 OH275292 9.429 5.300 10.983 0.5306 -0.3247 -0.2455 39573TIP3 H175293 9.346 5.348 10.990 -0.9315 -2.5752 -1.0326 39573TIP3 H275294 9.443 5.266 11.071 1.6086 1.4845 0.3333 39574TIP3 OH275295 5.087 0.664 12.175 -0.5937 -0.3351 -0.2848 39574TIP3 H175296 5.128 0.748 12.155 -0.0596 -0.4329 0.3773 39574TIP3 H275297 5.148 0.620 12.234 -1.0042 -1.0693 -0.3885 39575TIP3 OH275298 1.713 5.582 10.560 0.3265 -0.3959 -0.1382 39575TIP3 H175299 1.803 5.551 10.555 0.0813 -1.0878 -0.4164 39575TIP3 H275300 1.700 5.631 10.479 0.2542 -0.8487 -0.4019 39576TIP3 OH275301 5.190 3.935 0.363 0.8846 0.0528 0.3004 39576TIP3 H175302 5.286 3.925 0.366 1.0879 0.8542 -1.6782 39576TIP3 H275303 5.158 3.850 0.333 1.3896 0.8933 -2.9476 39577TIP3 OH275304 1.402 10.581 1.328 -0.0591 0.2179 0.2453 39577TIP3 H175305 1.438 10.633 1.257 1.1491 0.8267 1.2646 39577TIP3 H275306 1.477 10.532 1.362 -0.4376 0.5643 1.6305 39578TIP3 OH275307 4.296 8.689 10.851 -0.2652 -1.1247 -0.4033 39578TIP3 H175308 4.238 8.618 10.878 0.4546 -1.2837 0.7599 39578TIP3 H275309 4.366 8.646 10.801 -0.1347 -1.1569 -0.1904 39579TIP3 OH275310 5.755 8.555 1.141 0.2653 -0.0029 0.0286 39579TIP3 H175311 5.771 8.521 1.229 -1.1181 -0.5775 0.0768 39579TIP3 H275312 5.785 8.486 1.083 0.5984 0.1158 0.0578 39580TIP3 OH275313 10.418 8.705 13.075 0.0378 -0.3007 -0.3417 39580TIP3 H175314 10.367 8.765 13.020 0.1856 -0.2550 -0.4298 39580TIP3 H275315 10.484 8.760 13.116 -0.0313 -0.3462 -0.1670 39581TIP3 OH275316 5.839 8.434 3.757 -0.5878 -0.0822 0.5812 39581TIP3 H175317 5.774 8.363 3.755 0.0132 -0.7695 2.5861 39581TIP3 H275318 5.910 8.402 3.702 -1.3603 0.0970 -0.5550 39582TIP3 OH275319 8.749 10.311 4.405 0.1766 0.1643 -0.3513 39582TIP3 H175320 8.814 10.337 4.470 0.1977 0.2998 -0.4263 39582TIP3 H275321 8.677 10.274 4.457 0.3789 -0.1271 -0.2793 39583TIP3 OH275322 0.438 3.987 9.452 -0.0846 -0.2845 -0.0852 39583TIP3 H175323 0.533 3.977 9.454 -0.0619 -0.2989 -0.9134 39583TIP3 H275324 0.415 3.978 9.359 -0.9583 -0.9069 0.1789 39584TIP3 OH275325 2.652 8.336 1.498 -0.4807 0.0926 0.3785 39584TIP3 H175326 2.642 8.403 1.565 -1.1139 0.7835 -0.3798 39584TIP3 H275327 2.588 8.269 1.522 -1.9347 1.1324 -0.4491 39585TIP3 OH275328 2.903 4.673 10.378 0.1299 0.2717 0.0166 39585TIP3 H175329 2.957 4.744 10.343 -1.8970 1.9876 0.1866 39585TIP3 H275330 2.823 4.675 10.325 -1.4937 0.5477 2.3388 39586TIP3 OH275331 3.780 10.453 3.714 0.1411 -0.1051 -0.2588 39586TIP3 H175332 3.853 10.447 3.652 0.4463 -1.5129 0.1900 39586TIP3 H275333 3.786 10.541 3.751 0.8929 0.2043 -1.0874 39587TIP3 OH275334 10.619 3.194 11.833 0.0984 -0.2436 -0.0417 39587TIP3 H175335 10.645 3.284 11.813 -1.1730 0.0843 -0.2725 39587TIP3 H275336 10.524 3.196 11.839 0.1003 -1.3694 0.9946 39588TIP3 OH275337 1.184 0.333 3.945 0.3361 0.7421 0.2779 39588TIP3 H175338 1.250 0.264 3.950 0.4708 0.8203 -0.2965 39588TIP3 H275339 1.106 0.290 3.910 0.0173 0.6078 1.1412 39589TIP3 OH275340 9.340 3.962 12.821 -0.1651 0.1433 -0.4428 39589TIP3 H175341 9.345 3.871 12.850 1.3856 0.1626 -0.5782 39589TIP3 H275342 9.246 3.978 12.810 -0.5321 -1.0953 0.6196 39590TIP3 OH275343 9.584 9.925 1.580 -1.1439 0.4533 -0.2179 39590TIP3 H175344 9.592 9.862 1.509 0.7653 -1.1640 1.3219 39590TIP3 H275345 9.641 9.997 1.555 -0.5793 -0.0438 -0.3813 39591TIP3 OH275346 7.804 11.510 1.122 -0.0949 0.2110 0.0039 39591TIP3 H175347 7.724 11.474 1.160 -0.6929 0.5556 -0.9098 39591TIP3 H275348 7.830 11.445 1.056 -0.5958 0.9256 -0.9146 39592TIP3 OH275349 8.257 4.451 3.760 0.8213 0.3759 -0.4848 39592TIP3 H175350 8.173 4.469 3.802 1.6262 0.0276 1.4154 39592TIP3 H275351 8.299 4.536 3.753 0.3351 0.5506 -1.4375 39593TIP3 OH275352 10.518 6.308 8.951 -0.2026 0.0067 -0.1370 39593TIP3 H175353 10.566 6.261 8.883 -0.1091 -0.1388 0.0314 39593TIP3 H275354 10.553 6.396 8.949 0.0817 -0.1036 -0.0028 39594TIP3 OH275355 0.290 3.929 8.959 0.2199 -0.0616 -0.6685 39594TIP3 H175356 0.302 3.844 8.916 3.7488 -1.2599 2.1482 39594TIP3 H275357 0.374 3.973 8.949 -0.4575 1.6706 0.7024 39595TIP3 OH275358 2.074 5.426 3.081 0.1735 -0.3058 -0.0827 39595TIP3 H175359 1.996 5.405 3.132 -0.1862 -0.3711 -0.6536 39595TIP3 H275360 2.069 5.369 3.005 0.3173 0.3089 -0.5619 39596TIP3 OH275361 9.905 6.209 8.157 -0.3406 0.5357 -0.1327 39596TIP3 H175362 9.864 6.147 8.096 -0.1597 0.6780 -0.4025 39596TIP3 H275363 9.960 6.264 8.101 -2.1161 2.3228 -0.2374 39597TIP3 OH275364 4.010 7.450 12.579 0.5148 0.2704 0.5944 39597TIP3 H175365 4.064 7.373 12.561 -0.1338 0.2018 -1.3207 39597TIP3 H275366 4.054 7.493 12.652 3.1227 0.1423 -0.7695 39598TIP3 OH275367 1.838 9.215 11.217 -0.5437 0.1527 0.2127 39598TIP3 H175368 1.802 9.202 11.305 -3.5907 0.7521 -0.8167 39598TIP3 H275369 1.824 9.308 11.199 0.3021 0.1026 -0.7958 39599TIP3 OH275370 3.388 4.877 12.628 -0.4133 0.5072 -0.0769 39599TIP3 H175371 3.300 4.862 12.593 0.0865 0.8929 -1.5915 39599TIP3 H275372 3.429 4.936 12.565 0.9729 0.2465 0.5394 39600TIP3 OH275373 3.588 6.250 11.067 0.1839 0.8060 0.0893 39600TIP3 H175374 3.590 6.219 10.977 0.2954 -0.3525 0.4818 39600TIP3 H275375 3.495 6.266 11.085 0.0781 0.2861 0.0161 39601TIP3 OH275376 9.999 6.826 1.240 0.4468 0.0293 -0.3943 39601TIP3 H175377 10.047 6.902 1.272 -0.1914 -0.1439 1.0147 39601TIP3 H275378 9.919 6.862 1.202 0.3945 0.0956 -0.2195 39602TIP3 OH275379 11.750 1.808 11.751 0.3679 -0.0647 -0.0590 39602TIP3 H175380 11.748 1.776 11.841 1.6648 1.5296 0.5677 39602TIP3 H275381 11.676 1.763 11.709 1.2051 -2.7294 1.1111 39603TIP3 OH275382 10.929 2.424 9.124 0.2596 0.3287 0.2283 39603TIP3 H175383 10.855 2.406 9.183 1.4528 -0.4644 1.5568 39603TIP3 H275384 10.964 2.507 9.155 1.7260 -0.7364 1.6264 39604TIP3 OH275385 0.521 2.485 8.972 -0.1813 -0.4202 0.1311 39604TIP3 H175386 0.448 2.429 8.948 -0.6962 1.0349 -1.9228 39604TIP3 H275387 0.483 2.549 9.032 0.4019 -2.1027 2.4572 39605TIP3 OH275388 2.241 7.860 9.570 -0.1951 0.1967 -0.7310 39605TIP3 H175389 2.159 7.899 9.539 -2.0743 -2.5215 0.4642 39605TIP3 H275390 2.233 7.860 9.665 0.7120 -1.0540 -0.6324 39606TIP3 OH275391 3.411 7.451 12.573 0.1242 0.2575 0.6667 39606TIP3 H175392 3.365 7.392 12.633 0.5613 1.7070 2.5336 39606TIP3 H275393 3.503 7.441 12.597 0.2655 1.1467 0.5205 39607TIP3 OH275394 8.301 4.176 8.825 0.0885 -0.1595 -0.8700 39607TIP3 H175395 8.318 4.104 8.765 2.5956 1.4551 -2.2406 39607TIP3 H275396 8.364 4.244 8.802 -1.1068 1.9193 1.3692 39608TIP3 OH275397 2.835 8.468 0.915 -0.2446 0.3912 0.3584 39608TIP3 H175398 2.778 8.540 0.888 -0.1943 0.0300 -0.7205 39608TIP3 H275399 2.918 8.510 0.937 0.1136 0.5682 -1.2567 39609TIP3 OH275400 6.180 4.609 8.115 0.4560 -0.2400 0.6579 39609TIP3 H175401 6.113 4.648 8.171 -0.9974 -0.3989 -0.9080 39609TIP3 H275402 6.222 4.683 8.072 -0.0680 -0.2293 0.1579 39610TIP3 OH275403 3.930 1.524 2.473 -0.0738 0.4022 0.1281 39610TIP3 H175404 3.974 1.472 2.406 1.6049 1.4962 0.3319 39610TIP3 H275405 3.933 1.470 2.552 2.1200 0.9611 0.4760 39611TIP3 OH275406 9.725 4.749 9.887 -0.3542 0.8215 0.3826 39611TIP3 H175407 9.751 4.841 9.876 0.1359 0.5633 -0.7899 39611TIP3 H275408 9.801 4.699 9.857 -0.2065 0.0085 1.9978 39612TIP3 OH275409 3.241 11.771 11.894 -0.1739 -0.0768 0.6169 39612TIP3 H175410 3.175 11.838 11.875 1.9303 2.1152 0.5425 39612TIP3 H275411 3.205 11.722 11.969 -1.8278 1.0388 0.6091 39613TIP3 OH275412 7.931 5.661 8.832 0.0368 -0.4789 -0.3626 39613TIP3 H175413 7.864 5.730 8.827 0.8116 0.2617 -0.7413 39613TIP3 H275414 8.007 5.705 8.871 0.8593 -0.8626 -1.4964 39614TIP3 OH275415 8.643 9.636 1.943 -0.6484 0.0576 -0.3804 39614TIP3 H175416 8.679 9.713 1.987 -1.1174 0.2164 -0.2650 39614TIP3 H275417 8.705 9.566 1.963 0.1658 0.5577 -1.0850 39615TIP3 OH275418 1.571 6.738 12.989 -0.0285 -0.2699 0.2896 39615TIP3 H175419 1.504 6.688 12.942 1.6449 -0.9205 -1.5661 39615TIP3 H275420 1.630 6.769 12.920 2.8918 -1.7236 1.9629 39616TIP3 OH275421 8.714 5.321 10.526 0.0339 0.3381 0.1368 39616TIP3 H175422 8.622 5.343 10.541 0.0305 -0.0632 0.7346 39616TIP3 H275423 8.745 5.388 10.465 0.1502 2.3652 2.2613 39617TIP3 OH275424 0.827 0.390 3.794 -0.0603 0.0312 0.0227 39617TIP3 H175425 0.746 0.348 3.764 0.2952 0.5092 -1.7195 39617TIP3 H275426 0.835 0.468 3.739 0.8256 0.7975 1.1887 39618TIP3 OH275427 1.041 6.053 3.725 0.1255 -0.5438 -0.0945 39618TIP3 H175428 1.056 5.959 3.729 0.2323 -0.5028 2.4980 39618TIP3 H275429 1.129 6.091 3.720 0.0991 -0.5513 -0.7276 39619TIP3 OH275430 10.979 8.460 10.288 -0.1933 -0.2201 0.3138 39619TIP3 H175431 10.896 8.475 10.334 -0.0901 -0.1280 0.4688 39619TIP3 H275432 10.952 8.427 10.202 -0.4019 0.1736 0.2247 39620TIP3 OH275433 8.114 4.041 4.432 0.3783 -0.2728 0.4666 39620TIP3 H175434 8.166 4.120 4.418 1.8169 -1.3773 -0.7627 39620TIP3 H275435 8.178 3.973 4.453 -0.5546 -1.6271 -0.8643 39621TIP3 OH275436 3.625 1.174 11.448 -0.2665 -0.0982 0.2846 39621TIP3 H175437 3.556 1.236 11.425 0.6362 0.2513 -1.6285 39621TIP3 H275438 3.626 1.110 11.377 -0.4398 -1.7294 1.6707 39622TIP3 OH275439 11.339 1.791 13.006 0.2080 -0.4126 0.2509 39622TIP3 H175440 11.408 1.725 13.015 0.7057 -0.0716 -0.8375 39622TIP3 H275441 11.352 1.827 12.918 0.4383 1.6875 1.0847 39623TIP3 OH275442 6.518 1.674 0.772 -0.4490 -0.1299 0.2549 39623TIP3 H175443 6.446 1.618 0.744 -0.3120 0.0015 -0.3724 39623TIP3 H275444 6.592 1.615 0.785 -0.1724 -0.0429 -0.8699 39624TIP3 OH275445 7.056 8.608 12.236 0.6574 0.5249 -0.2148 39624TIP3 H175446 6.970 8.574 12.209 0.4950 0.8896 -0.1665 39624TIP3 H275447 7.104 8.618 12.154 0.8313 -0.1417 -0.2019 39625TIP3 OH275448 9.441 3.114 1.203 -0.2864 -0.1846 0.1619 39625TIP3 H175449 9.434 3.210 1.204 -2.2590 -0.2877 1.6380 39625TIP3 H275450 9.533 3.097 1.186 0.1294 1.9710 -0.0486 39626TIP3 OH275451 2.450 1.419 3.315 -0.5906 0.0891 -0.5248 39626TIP3 H175452 2.460 1.388 3.225 0.8459 1.6133 -0.9305 39626TIP3 H275453 2.457 1.514 3.309 -1.6381 0.3074 1.0779 39627TIP3 OH275454 7.983 4.837 8.753 -0.0741 0.5347 0.2044 39627TIP3 H175455 7.930 4.841 8.674 0.9457 0.0673 -0.5194 39627TIP3 H275456 7.932 4.886 8.818 -0.5601 1.6222 -0.9454 39628TIP3 OH275457 2.061 6.954 8.919 -0.0838 0.5069 -0.2794 39628TIP3 H175458 2.123 6.891 8.883 -0.8703 -0.4184 -0.0373 39628TIP3 H275459 2.020 6.909 8.993 -1.9899 0.5919 -1.2202 39629TIP3 OH275460 0.738 4.861 1.103 0.1276 -0.0129 -0.0723 39629TIP3 H175461 0.672 4.803 1.140 -1.0549 0.3737 -1.4645 39629TIP3 H275462 0.788 4.806 1.042 -0.8823 0.3587 -1.2636 39630TIP3 OH275463 7.126 0.808 8.926 -0.2229 0.4045 -0.0392 39630TIP3 H175464 7.039 0.847 8.929 0.2535 1.7074 -1.7011 39630TIP3 H275465 7.128 0.758 8.844 -0.1076 -1.4715 1.0448 39631TIP3 OH275466 6.967 9.770 2.940 -0.5928 -1.0775 -0.2671 39631TIP3 H175467 7.007 9.721 2.868 0.0099 0.4455 -1.0168 39631TIP3 H275468 7.033 9.768 3.010 -0.9553 -2.0997 0.0570 39632TIP3 OH275469 4.330 7.751 3.771 0.4857 0.2801 -0.1219 39632TIP3 H175470 4.391 7.736 3.699 0.4694 0.4355 -0.1666 39632TIP3 H275471 4.312 7.663 3.805 1.0451 0.2593 0.1450 39633TIP3 OH275472 6.524 10.095 0.871 0.0431 0.1617 0.0295 39633TIP3 H175473 6.611 10.103 0.909 -0.3796 1.3889 0.8042 39633TIP3 H275474 6.471 10.054 0.940 0.0094 -0.6466 -0.4623 39634TIP3 OH275475 1.343 1.892 10.440 0.0909 0.0729 0.0167 39634TIP3 H175476 1.402 1.821 10.463 0.0856 -0.1765 -0.7100 39634TIP3 H275477 1.365 1.963 10.501 -0.7138 -0.9357 1.5234 39635TIP3 OH275478 8.617 6.975 0.726 -0.4426 0.0809 0.2063 39635TIP3 H175479 8.587 7.063 0.704 -1.9367 -0.6841 -1.0376 39635TIP3 H275480 8.537 6.922 0.728 0.6219 -1.6890 -1.3148 39636TIP3 OH275481 4.785 0.492 2.400 -0.5077 0.1065 -0.3469 39636TIP3 H175482 4.707 0.527 2.444 -0.0880 -1.3116 1.7215 39636TIP3 H275483 4.816 0.564 2.346 -1.5705 1.7529 1.0905 39637TIP3 OH275484 5.455 6.016 3.737 0.0230 0.0452 0.4117 39637TIP3 H175485 5.510 6.059 3.803 0.7021 -0.3051 0.0830 39637TIP3 H275486 5.368 6.010 3.778 0.1293 0.9517 0.7886 39638TIP3 OH275487 11.034 1.182 1.854 0.0027 -0.7108 0.1220 39638TIP3 H175488 11.023 1.109 1.914 -0.1780 0.0648 1.0477 39638TIP3 H275489 11.037 1.259 1.910 0.2972 -0.0149 -0.8337 39639TIP3 OH275490 4.961 10.320 9.195 -0.3627 0.1652 -0.0187 39639TIP3 H175491 4.901 10.386 9.159 0.1747 0.6193 -0.1039 39639TIP3 H275492 5.042 10.333 9.146 0.0506 0.0815 0.6327 39640TIP3 OH275493 5.433 2.709 4.146 0.2050 -0.3802 0.2304 39640TIP3 H175494 5.517 2.692 4.104 0.2189 0.9297 -0.3347 39640TIP3 H275495 5.445 2.793 4.190 -0.8709 -0.0490 -0.0649 39641TIP3 OH275496 1.950 11.127 4.308 -0.1224 0.9513 -0.1231 39641TIP3 H175497 1.959 11.219 4.332 -2.1140 1.2932 -0.4802 39641TIP3 H275498 1.897 11.089 4.377 -0.7705 0.5049 -0.8453 39642TIP3 OH275499 0.102 4.280 9.621 0.0185 -0.2308 -0.0844 39642TIP3 H175500 0.140 4.201 9.583 1.0125 0.9164 -1.5740 39642TIP3 H275501 0.068 4.329 9.547 -0.1189 0.9861 0.7496 39643TIP3 OH275502 10.624 5.091 3.672 0.1028 -0.0081 0.2482 39643TIP3 H175503 10.550 5.121 3.618 1.0096 -1.1122 -1.7447 39643TIP3 H275504 10.594 5.009 3.711 0.8530 -1.6101 -2.2672 39644TIP3 OH275505 5.694 7.207 5.143 -0.0946 -0.4730 -0.6522 39644TIP3 H175506 5.665 7.215 5.052 -0.6709 1.2039 -0.3554 39644TIP3 H275507 5.782 7.246 5.143 -1.0212 1.7557 -0.0877 39645TIP3 OH275508 5.651 10.825 11.004 0.2731 0.3222 0.0254 39645TIP3 H175509 5.668 10.734 10.979 1.6165 0.9616 -1.5657 39645TIP3 H275510 5.728 10.851 11.054 -0.4846 0.3723 1.2159 39646TIP3 OH275511 4.754 3.538 10.147 -0.0516 -0.4936 -0.0679 39646TIP3 H175512 4.814 3.493 10.207 -0.2892 -1.4083 -0.4963 39646TIP3 H275513 4.790 3.523 10.060 -0.5617 -0.5217 -0.2786 39647TIP3 OH275514 10.439 4.866 4.098 0.5456 0.2692 -0.8975 39647TIP3 H175515 10.369 4.855 4.161 0.1064 0.1198 -1.3993 39647TIP3 H275516 10.502 4.797 4.119 0.6539 0.5441 -0.3040 39648TIP3 OH275517 5.671 7.320 10.183 0.2394 -0.5526 -0.5959 39648TIP3 H175518 5.624 7.287 10.260 -0.6113 1.9927 0.1009 39648TIP3 H275519 5.730 7.249 10.158 -0.7578 -2.1518 1.2917 39649TIP3 OH275520 2.532 2.095 3.221 -0.5248 -0.4426 -0.0944 39649TIP3 H175521 2.472 2.030 3.259 0.7548 -0.4522 2.0455 39649TIP3 H275522 2.522 2.172 3.277 1.3193 -0.4065 0.2454 39650TIP3 OH275523 10.549 2.223 0.570 -0.2599 -0.1588 -0.5977 39650TIP3 H175524 10.571 2.281 0.497 0.7318 0.1548 -0.0648 39650TIP3 H275525 10.599 2.257 0.644 -2.0809 0.1950 0.5237 39651TIP3 OH275526 4.752 2.792 1.029 0.2680 0.1874 -0.4629 39651TIP3 H175527 4.805 2.858 1.075 -0.4726 0.2997 0.2570 39651TIP3 H275528 4.764 2.712 1.080 0.4733 -0.0251 -0.8371 39652TIP3 OH275529 8.658 0.814 11.255 -0.3493 -0.3637 0.3747 39652TIP3 H175530 8.627 0.726 11.276 -1.2842 -0.2523 -0.4969 39652TIP3 H275531 8.692 0.847 11.339 -0.2378 -1.4387 0.7716 39653TIP3 OH275532 5.255 4.308 0.575 0.5066 0.1967 -0.0435 39653TIP3 H175533 5.190 4.266 0.518 0.7730 -2.6465 1.5612 39653TIP3 H275534 5.333 4.316 0.520 0.4355 -1.4886 -0.4448 39654TIP3 OH275535 5.155 11.380 10.177 -0.3120 0.2424 0.2802 39654TIP3 H175536 5.166 11.310 10.240 0.6422 0.2254 0.0964 39654TIP3 H275537 5.097 11.343 10.110 1.1125 -0.7844 -0.4258 39655TIP3 OH275538 2.939 3.311 3.210 -0.3236 -0.3713 0.2015 39655TIP3 H175539 2.912 3.403 3.218 1.7725 0.2672 0.8933 39655TIP3 H275540 2.912 3.285 3.123 -0.1016 1.2555 -0.3958 39656TIP3 OH275541 5.498 7.008 10.059 -0.3208 -0.3320 0.3415 39656TIP3 H175542 5.575 7.055 10.027 -0.4532 0.1558 0.7315 39656TIP3 H275543 5.450 7.072 10.111 -0.9861 -0.6441 0.1183 39657TIP3 OH275544 8.087 5.601 10.935 0.0201 0.1648 -0.5513 39657TIP3 H175545 8.017 5.580 10.873 -0.9846 1.9548 -0.1177 39657TIP3 H275546 8.042 5.614 11.018 0.7439 1.9148 -0.3826 39658TIP3 OH275547 7.324 8.576 1.972 -0.0138 0.2802 -0.2466 39658TIP3 H175548 7.354 8.553 2.060 -1.2581 -1.4588 -0.2084 39658TIP3 H275549 7.292 8.666 1.980 1.8357 0.9080 0.5302 39659TIP3 OH275550 5.634 8.155 12.289 -0.8480 0.3389 0.1331 39659TIP3 H175551 5.574 8.216 12.333 0.1226 1.7306 -0.4007 39659TIP3 H275552 5.716 8.203 12.283 0.7986 -2.0149 2.0869 39660TIP3 OH275553 8.964 8.446 8.355 0.2122 -0.0083 0.0974 39660TIP3 H175554 8.929 8.524 8.398 1.1274 2.0666 -2.5725 39660TIP3 H275555 8.893 8.416 8.298 0.6074 0.3377 -0.5988 39661TIP3 OH275556 1.655 4.360 9.849 -0.2708 -0.1440 0.5257 39661TIP3 H175557 1.644 4.310 9.930 -0.4335 -1.7125 -0.4254 39661TIP3 H275558 1.749 4.377 9.844 -0.2249 -0.2703 0.9006 39662TIP3 OH275559 2.015 0.887 4.043 0.7986 0.5792 -0.4448 39662TIP3 H175560 2.012 0.807 4.096 0.2653 1.1914 0.4766 39662TIP3 H275561 1.954 0.870 3.971 1.5072 -0.2491 -0.8697 39663TIP3 OH275562 10.006 8.256 11.918 0.1359 0.2003 0.3979 39663TIP3 H175563 9.932 8.315 11.934 0.4107 0.2710 1.4888 39663TIP3 H275564 10.000 8.235 11.825 -0.7631 0.8712 0.2883 39664TIP3 OH275565 2.887 1.159 9.557 -0.1945 -0.3418 0.4615 39664TIP3 H175566 2.845 1.191 9.478 0.5579 -0.3997 0.0354 39664TIP3 H275567 2.980 1.177 9.545 -0.0200 -0.7228 1.1489 39665TIP3 OH275568 4.819 1.198 1.786 0.1114 0.4347 -1.0596 39665TIP3 H175569 4.743 1.169 1.735 -1.0037 -2.2992 1.8158 39665TIP3 H275570 4.782 1.225 1.870 2.0530 2.5568 -0.8080 39666TIP3 OH275571 9.340 10.022 0.497 -0.3614 -0.7400 0.2036 39666TIP3 H175572 9.283 9.960 0.542 0.0395 -0.6173 0.8987 39666TIP3 H275573 9.410 9.968 0.459 -1.8590 -1.1303 -2.2436 39667TIP3 OH275574 4.600 5.548 4.080 -0.4042 0.2695 -0.7743 39667TIP3 H175575 4.597 5.580 4.171 -0.7367 -0.3174 -0.5736 39667TIP3 H275576 4.688 5.572 4.050 0.4871 -1.2733 0.3817 39668TIP3 OH275577 8.145 8.941 0.823 0.2041 -0.2615 -0.1325 39668TIP3 H175578 8.202 8.893 0.763 0.3982 0.0387 -0.1934 39668TIP3 H275579 8.116 8.876 0.886 -0.7517 -0.7875 -1.0862 39669TIP3 OH275580 7.524 1.747 3.117 -0.2288 -0.1867 0.2427 39669TIP3 H175581 7.516 1.659 3.079 0.7766 -0.9833 1.7710 39669TIP3 H275582 7.618 1.762 3.123 -0.3728 0.3244 1.4607 39670TIP3 OH275583 10.742 4.111 3.209 0.4542 0.2659 0.8786 39670TIP3 H175584 10.787 4.027 3.218 -1.0168 -0.5067 1.3776 39670TIP3 H275585 10.649 4.089 3.209 0.0255 1.9079 1.0859 39671TIP3 OH275586 5.710 3.493 1.192 0.1708 0.3345 -0.5009 39671TIP3 H175587 5.674 3.511 1.105 -1.6391 -0.0149 0.1245 39671TIP3 H275588 5.634 3.495 1.250 1.3181 0.4310 1.0701 39672TIP3 OH275589 6.338 2.237 3.229 0.4530 0.0238 0.2763 39672TIP3 H175590 6.244 2.248 3.245 -0.0527 -1.3695 -1.3303 39672TIP3 H275591 6.342 2.176 3.155 2.6686 -0.9510 1.1320 39673TIP3 OH275592 2.761 2.037 3.083 -0.1137 0.6782 1.0574 39673TIP3 H175593 2.697 2.058 3.151 -0.4223 0.3798 0.8576 39673TIP3 H275594 2.725 2.077 3.004 0.1276 0.8185 1.0173 39674TIP3 OH275595 10.753 2.208 0.786 0.0206 -0.2248 0.3563 39674TIP3 H175596 10.828 2.204 0.846 0.8413 2.1422 -0.3894 39674TIP3 H275597 10.761 2.129 0.733 1.2224 -0.6772 1.1491 39675TIP3 OH275598 8.011 4.297 1.423 -0.2423 0.2469 1.0939 39675TIP3 H175599 7.961 4.351 1.484 -1.3130 0.1629 0.2992 39675TIP3 H275600 7.994 4.335 1.337 1.1606 0.2873 0.7988 39676TIP3 OH275601 9.401 2.824 12.926 0.1377 0.3582 -0.4287 39676TIP3 H175602 9.378 2.914 12.906 -1.1604 0.7086 2.2969 39676TIP3 H275603 9.447 2.828 13.010 2.6224 -1.2896 -1.5518 39677TIP3 OH275604 8.821 3.182 2.334 0.2229 -0.3913 0.1589 39677TIP3 H175605 8.855 3.120 2.398 -0.0962 0.8457 1.5965 39677TIP3 H275606 8.898 3.230 2.304 0.2906 -0.5054 0.1516 39678TIP3 OH275607 4.678 8.311 4.679 -0.0845 0.0394 0.5636 39678TIP3 H175608 4.750 8.301 4.617 0.7343 1.6303 1.2243 39678TIP3 H275609 4.720 8.334 4.762 -1.3782 1.7088 0.7967 39679TIP3 OH275610 0.652 5.092 13.175 0.2004 0.1855 0.0381 39679TIP3 H175611 0.568 5.052 13.198 0.3288 0.0627 0.3052 39679TIP3 H275612 0.629 5.167 13.121 -0.1401 0.6936 0.8683 39680TIP3 OH275613 9.465 2.845 2.022 -0.0202 -0.3823 -0.0052 39680TIP3 H175614 9.486 2.760 1.983 3.9725 0.4797 -0.2138 39680TIP3 H275615 9.476 2.832 2.116 2.3556 0.1687 -0.1417 39681TIP3 OH275616 9.005 5.795 10.137 0.0427 -0.0420 0.3513 39681TIP3 H175617 8.978 5.844 10.215 2.0000 1.1678 0.3487 39681TIP3 H275618 8.935 5.810 10.074 0.1623 2.1447 0.6383 39682TIP3 OH275619 3.681 8.981 9.162 -0.8058 -0.3772 0.2051 39682TIP3 H175620 3.632 8.921 9.218 -2.4998 -0.3714 -1.2000 39682TIP3 H275621 3.635 8.980 9.078 1.4229 -0.0936 -1.1096 39683TIP3 OH275622 10.084 10.785 4.771 0.4540 0.5575 0.0996 39683TIP3 H175623 9.997 10.823 4.760 0.2989 0.3305 0.5198 39683TIP3 H275624 10.105 10.748 4.685 1.5010 3.3838 -0.9694 39684TIP3 OH275625 8.542 2.013 11.822 0.3173 0.0396 0.2064 39684TIP3 H175626 8.582 2.100 11.823 1.7486 -0.5684 -0.8046 39684TIP3 H275627 8.614 1.953 11.841 -0.3103 -1.0337 -0.6939 39685TIP3 OH275628 2.063 9.797 9.457 -0.4254 0.2932 -0.6047 39685TIP3 H175629 2.132 9.809 9.391 -0.6981 -1.3072 -1.2501 39685TIP3 H275630 2.110 9.790 9.540 0.0945 0.4581 -0.8805 39686TIP3 OH275631 8.353 3.070 11.593 0.1147 -0.4585 -0.3050 39686TIP3 H175632 8.272 3.087 11.544 0.6053 0.7042 -0.7389 39686TIP3 H275633 8.339 2.984 11.633 -1.5255 -0.0882 -0.0039 39687TIP3 OH275634 5.765 6.558 9.996 0.0148 -0.2493 0.0371 39687TIP3 H175635 5.672 6.548 9.977 0.0602 1.2872 -1.1512 39687TIP3 H275636 5.779 6.509 10.077 -1.7630 -0.7070 0.0909 39688TIP3 OH275637 9.937 10.000 12.522 0.1690 -0.7262 0.5135 39688TIP3 H175638 9.952 9.928 12.583 0.7121 -0.6914 0.4238 39688TIP3 H275639 9.876 10.058 12.568 1.3635 -0.1758 1.4624 39689TIP3 OH275640 0.574 11.165 4.275 -0.0793 -0.0958 0.9515 39689TIP3 H175641 0.531 11.249 4.260 0.5334 0.1545 0.5809 39689TIP3 H275642 0.644 11.161 4.209 0.0227 -0.8042 1.0936 39690TIP3 OH275643 5.643 10.915 2.803 0.1558 0.5605 0.1143 39690TIP3 H175644 5.589 10.991 2.785 0.9496 1.0674 -0.2152 39690TIP3 H275645 5.586 10.840 2.786 -0.4180 1.0780 -0.2760 39691TIP3 OH275646 3.866 9.229 4.932 0.3883 -0.5893 -0.2127 39691TIP3 H175647 3.788 9.220 4.877 -0.0250 0.9653 0.0920 39691TIP3 H275648 3.914 9.147 4.917 -0.4939 -0.8965 -1.6401 39692TIP3 OH275649 10.801 8.065 9.034 0.0969 0.0612 0.1665 39692TIP3 H175650 10.738 7.993 9.023 -0.5668 0.8132 -1.1338 39692TIP3 H275651 10.817 8.097 8.946 0.6399 1.3045 0.6965 39693TIP3 OH275652 6.858 6.977 0.733 -0.1568 0.1049 -0.5158 39693TIP3 H175653 6.949 6.985 0.760 0.2896 -0.0860 -1.8872 39693TIP3 H275654 6.824 6.903 0.783 0.7222 -0.4371 -0.7016 39694TIP3 OH275655 5.461 8.220 11.463 -0.6419 0.2393 0.2186 39694TIP3 H175656 5.443 8.155 11.531 -0.2046 0.1195 0.2199 39694TIP3 H275657 5.383 8.276 11.462 -0.2501 0.8255 1.4823 39695TIP3 OH275658 4.041 0.920 3.233 0.3107 -0.7384 -0.0370 39695TIP3 H175659 4.050 0.850 3.298 2.8991 -0.6814 -0.2153 39695TIP3 H275660 4.056 1.001 3.283 -2.1991 -0.2756 0.0801 39696TIP3 OH275661 2.513 3.500 12.510 -0.3026 -0.2142 -0.2204 39696TIP3 H175662 2.596 3.483 12.465 -0.1531 -1.3356 0.4541 39696TIP3 H275663 2.488 3.415 12.547 0.0233 0.8411 2.5814 39697TIP3 OH275664 4.771 9.775 11.386 0.1128 -0.2638 0.3282 39697TIP3 H175665 4.808 9.757 11.300 -3.0957 -1.6091 -0.9613 39697TIP3 H275666 4.796 9.700 11.440 -0.3962 -0.9709 -0.4021 39698TIP3 OH275667 6.212 4.537 2.736 -0.1773 0.0419 -0.3941 39698TIP3 H175668 6.254 4.612 2.778 -0.5754 1.2356 -2.0465 39698TIP3 H275669 6.158 4.499 2.805 -0.1166 1.3915 0.4356 39699TIP3 OH275670 8.443 10.401 3.591 0.6146 0.2613 -0.1583 39699TIP3 H175671 8.497 10.405 3.670 -0.2490 0.5791 0.4235 39699TIP3 H275672 8.496 10.352 3.528 1.5181 0.4451 0.4486 39700TIP3 OH275673 0.832 11.714 9.949 -0.2082 0.0570 0.1801 39700TIP3 H175674 0.860 11.728 10.039 -0.9618 0.7100 0.3225 39700TIP3 H275675 0.903 11.664 9.909 1.5319 2.2485 0.3309 39701TIP3 OH275676 8.060 5.736 1.775 -0.2224 -0.3507 -0.0150 39701TIP3 H175677 8.006 5.810 1.746 0.0698 0.6734 1.8467 39701TIP3 H275678 8.015 5.703 1.853 0.8468 -0.6613 0.4920 39702TIP3 OH275679 10.085 10.133 3.553 -0.3551 -0.2285 0.1284 39702TIP3 H175680 10.049 10.195 3.616 -1.8659 -2.6590 1.8538 39702TIP3 H275681 10.120 10.062 3.607 3.5428 0.0594 -1.6217 39703TIP3 OH275682 7.746 1.484 3.727 0.4634 -0.0869 0.4405 39703TIP3 H175683 7.711 1.549 3.789 -0.8127 0.7896 -1.1043 39703TIP3 H275684 7.829 1.522 3.697 -0.9280 1.6373 -1.5051 39704TIP3 OH275685 4.797 11.573 3.582 -0.0479 -0.0304 -0.0690 39704TIP3 H175686 4.803 11.639 3.652 0.3444 -0.3876 0.2400 39704TIP3 H275687 4.731 11.607 3.522 -0.7110 0.0666 0.7082 39705TIP3 OH275688 6.952 10.893 1.455 0.4036 -0.0006 0.5147 39705TIP3 H175689 6.863 10.920 1.433 0.3097 -0.5259 0.2435 39705TIP3 H275690 6.980 10.957 1.521 -0.6080 -0.5246 1.4838 39706TIP3 OH275691 7.070 2.286 9.449 0.2175 0.1687 -0.0482 39706TIP3 H175692 7.121 2.230 9.390 0.0737 1.3490 -1.3316 39706TIP3 H275693 6.979 2.261 9.432 0.2611 -1.4947 1.7904 39707TIP3 OH275694 4.766 2.069 4.771 -0.0631 0.2014 -0.2657 39707TIP3 H175695 4.698 2.003 4.759 0.9347 -1.2715 1.6475 39707TIP3 H275696 4.722 2.139 4.819 -0.8288 0.4037 -1.2293 39708TIP3 OH275697 11.529 6.211 2.040 -0.2515 -0.1109 -0.5625 39708TIP3 H175698 11.517 6.304 2.026 -0.4946 -0.0972 -0.2854 39708TIP3 H275699 11.463 6.188 2.106 -0.5636 -0.5840 -1.0275 39709TIP3 OH275700 11.167 9.869 12.894 -0.6356 -0.3839 -0.2190 39709TIP3 H175701 11.134 9.909 12.974 0.1255 -0.7866 0.3094 39709TIP3 H275702 11.213 9.940 12.848 -2.9219 0.4221 -1.4117 39710TIP3 OH275703 8.740 11.319 3.144 -0.3727 -0.2336 0.1735 39710TIP3 H175704 8.680 11.245 3.156 -0.9643 -0.1997 -2.0624 39710TIP3 H275705 8.779 11.304 3.057 2.0052 0.3753 1.0429 39711TIP3 OH275706 8.293 9.612 3.576 -0.8238 1.1592 -0.3656 39711TIP3 H175707 8.318 9.544 3.514 0.7234 0.1158 1.3070 39711TIP3 H275708 8.202 9.632 3.554 -0.8228 -0.3336 -1.9072 39712TIP3 OH275709 7.243 7.937 12.876 -0.4260 0.2771 0.1354 39712TIP3 H175710 7.245 8.021 12.829 -0.2405 -1.0823 -2.4921 39712TIP3 H275711 7.327 7.934 12.922 -0.9064 1.9766 1.2090 39713TIP3 OH275712 9.362 4.992 9.592 0.0881 0.3315 0.4283 39713TIP3 H175713 9.453 5.021 9.578 0.3496 -0.1582 1.0549 39713TIP3 H275714 9.368 4.930 9.665 -0.6203 -0.4229 -0.1410 39714TIP3 OH275715 0.172 0.824 0.566 0.1016 0.0811 0.2852 39714TIP3 H175716 0.080 0.814 0.589 -0.6117 1.0319 -1.8460 39714TIP3 H275717 0.174 0.816 0.471 1.7649 2.8741 -0.0262 39715TIP3 OH275718 4.045 0.515 4.374 0.6941 0.9792 0.3163 39715TIP3 H175719 4.041 0.435 4.426 2.0557 -0.4009 -1.5770 39715TIP3 H275720 3.963 0.560 4.394 0.2125 -0.5075 1.9830 39716TIP3 OH275721 4.298 1.956 4.543 0.0478 -0.4230 0.0448 39716TIP3 H175722 4.311 2.051 4.551 -0.4461 -0.3547 0.0621 39716TIP3 H275723 4.225 1.937 4.603 -0.3434 -0.7003 -0.5151 39717TIP3 OH275724 3.562 6.953 -0.018 -0.0024 0.6183 -0.2778 39717TIP3 H175725 3.646 6.915 -0.044 -0.2783 -0.8488 0.8523 39717TIP3 H275726 3.546 6.918 0.070 -1.0583 2.1241 0.1699 39718TIP3 OH275727 3.671 5.660 0.748 -0.1447 0.3641 0.1550 39718TIP3 H175728 3.657 5.654 0.654 1.6861 0.8826 -0.1787 39718TIP3 H275729 3.601 5.718 0.780 -0.2631 0.8722 -1.0021 39719TIP3 OH275730 1.602 10.337 3.534 -0.6809 0.1444 0.5387 39719TIP3 H175731 1.651 10.262 3.567 -0.5463 -0.5429 -1.1106 39719TIP3 H275732 1.664 10.410 3.537 0.7158 -0.8037 -1.9252 39720TIP3 OH275733 8.165 5.284 3.326 -0.2276 0.0198 -0.7964 39720TIP3 H175734 8.243 5.328 3.295 -0.5827 0.4676 -1.0677 39720TIP3 H275735 8.128 5.343 3.393 -0.3050 -0.2121 -0.6312 39721TIP3 OH275736 11.794 9.458 11.471 0.3100 0.2258 0.3645 39721TIP3 H175737 11.756 9.521 11.410 1.3361 -0.2436 -0.7786 39721TIP3 H275738 11.724 9.393 11.484 0.2112 0.1205 -0.6181 39722TIP3 OH275739 6.428 0.199 4.679 -0.0405 0.3225 -0.5057 39722TIP3 H175740 6.356 0.255 4.649 -0.7141 0.5915 1.4892 39722TIP3 H275741 6.468 0.167 4.598 -1.2731 1.5944 -1.6797 39723TIP3 OH275742 4.154 10.564 0.888 0.4460 0.4658 -0.5684 39723TIP3 H175743 4.066 10.601 0.898 0.9119 1.2107 1.3144 39723TIP3 H275744 4.140 10.470 0.884 -0.4611 0.5856 -0.5087 39724TIP3 OH275745 11.132 10.131 0.612 -0.2814 -0.1394 0.0926 39724TIP3 H175746 11.077 10.105 0.685 0.0298 -1.9568 -0.2732 39724TIP3 H275747 11.163 10.219 0.635 0.8920 -1.1546 2.8091 39725TIP3 OH275748 0.473 11.637 0.639 0.0727 0.5763 -0.2948 39725TIP3 H175749 0.502 11.565 0.694 -0.4924 -0.1411 -0.9079 39725TIP3 H275750 0.413 11.687 0.694 0.7022 0.7645 0.2329 39726TIP3 OH275751 0.491 3.384 11.830 -0.6565 -0.0253 -0.4317 39726TIP3 H175752 0.574 3.432 11.837 -0.3408 -0.5046 -0.8476 39726TIP3 H275753 0.434 3.427 11.893 0.3270 -0.5484 0.8578 39727TIP3 OH275754 3.701 10.521 10.781 0.1497 -0.0618 0.3504 39727TIP3 H175755 3.606 10.519 10.791 -0.2215 1.6676 -1.8847 39727TIP3 H275756 3.722 10.613 10.767 2.3679 -0.2234 2.1053 39728TIP3 OH275757 10.459 0.903 2.011 -0.3211 0.3629 0.5297 39728TIP3 H175758 10.400 0.879 1.940 0.2459 -1.1256 0.5294 39728TIP3 H275759 10.455 0.830 2.072 0.7805 0.6752 1.0045 39729TIP3 OH275760 1.662 8.198 1.380 -0.2983 0.0734 -0.1251 39729TIP3 H175761 1.622 8.206 1.467 0.0220 2.5299 -0.1211 39729TIP3 H275762 1.588 8.202 1.319 -0.3968 0.3033 0.0042 39730TIP3 OH275763 10.040 11.255 10.196 0.7946 0.0701 -0.2861 39730TIP3 H175764 10.103 11.316 10.234 -0.4700 1.9469 -1.0757 39730TIP3 H275765 9.982 11.231 10.269 -0.0484 1.6129 -0.4145 39731TIP3 OH275766 3.411 6.942 0.232 0.4604 -0.1894 -0.2800 39731TIP3 H175767 3.373 6.902 0.310 -0.3258 -1.2498 -1.1824 39731TIP3 H275768 3.365 7.026 0.224 0.8470 0.1246 0.6146 39732TIP3 OH275769 4.892 5.299 3.203 -0.1462 -0.2357 -0.0570 39732TIP3 H175770 4.946 5.352 3.145 3.2905 -1.8492 1.3057 39732TIP3 H275771 4.898 5.343 3.288 -3.1979 0.8668 -0.3067 39733TIP3 OH275772 4.442 10.017 10.302 0.2868 -0.0930 0.1641 39733TIP3 H175773 4.475 10.028 10.212 -1.3054 -0.0722 -0.4403 39733TIP3 H275774 4.370 9.954 10.294 0.2584 -0.2564 1.4705 39734TIP3 OH275775 5.362 1.933 3.481 0.5475 0.4681 1.0058 39734TIP3 H175776 5.374 1.895 3.394 -0.3204 1.6822 0.3136 39734TIP3 H275777 5.450 1.957 3.509 0.7808 0.6358 0.1717 39735TIP3 OH275778 0.571 1.104 0.467 -0.2969 0.1411 -0.0180 39735TIP3 H175779 0.495 1.099 0.409 -0.2895 2.7301 -0.3690 39735TIP3 H275780 0.642 1.134 0.410 -0.1454 2.1547 1.1472 39736TIP3 OH275781 10.799 7.483 3.028 -0.4801 0.2987 0.3463 39736TIP3 H175782 10.835 7.562 2.988 0.4401 0.0959 0.7332 39736TIP3 H275783 10.798 7.419 2.957 -1.4288 0.7130 -0.0198 39737TIP3 OH275784 0.529 9.533 1.183 -1.2034 0.1660 0.6667 39737TIP3 H175785 0.554 9.537 1.091 0.2538 1.2106 1.0646 39737TIP3 H275786 0.434 9.538 1.182 -1.3058 -1.2183 -0.8257 39738TIP3 OH275787 4.051 10.192 3.726 -0.6903 -0.5004 0.1170 39738TIP3 H175788 4.121 10.204 3.790 0.1646 2.4284 -1.1960 39738TIP3 H275789 4.089 10.135 3.659 -0.4532 -0.9272 0.6078 39739TIP3 OH275790 0.238 8.705 3.994 0.3423 -0.1559 -0.2780 39739TIP3 H175791 0.311 8.645 3.980 0.9312 0.2233 0.9534 39739TIP3 H275792 0.250 8.736 4.084 -0.9070 0.5065 -0.3151 39740TIP3 OH275793 3.818 2.888 12.644 -0.2149 -0.1687 -0.5352 39740TIP3 H175794 3.855 2.953 12.584 0.2217 0.5748 0.5108 39740TIP3 H275795 3.891 2.830 12.664 0.4005 1.1568 1.3400 39741TIP3 OH275796 5.901 2.227 10.217 -0.2635 -0.3898 0.1109 39741TIP3 H175797 5.856 2.145 10.236 0.1162 -0.5181 0.4745 39741TIP3 H275798 5.888 2.280 10.296 0.7500 -0.6670 0.4761 39742TIP3 OH275799 5.840 9.367 12.516 0.6821 0.0799 -0.0061 39742TIP3 H175800 5.798 9.295 12.469 0.7665 0.3637 -0.5322 39742TIP3 H275801 5.823 9.350 12.608 0.4069 -0.4255 -0.1487 39743TIP3 OH275802 2.447 4.292 11.616 0.3212 0.3332 -0.0580 39743TIP3 H175803 2.541 4.283 11.603 0.4367 -0.8469 1.2967 39743TIP3 H275804 2.409 4.284 11.529 1.2503 -2.9255 -0.2720 39744TIP3 OH275805 7.506 7.574 9.902 0.1949 0.5379 0.0589 39744TIP3 H175806 7.428 7.525 9.874 -1.0917 2.6319 -0.2554 39744TIP3 H275807 7.545 7.606 9.821 0.5480 0.6994 0.2884 39745TIP3 OH275808 3.178 2.308 10.540 -0.9380 -0.2567 0.4827 39745TIP3 H175809 3.261 2.357 10.542 -0.4467 -0.9405 -1.1361 39745TIP3 H275810 3.117 2.362 10.589 -0.6075 2.3866 -1.7264 39746TIP3 OH275811 4.934 4.933 8.918 -0.2852 -0.5960 0.2258 39746TIP3 H175812 4.846 4.907 8.894 -0.6473 -0.0885 0.9683 39746TIP3 H275813 4.950 5.014 8.869 -0.4518 -0.3819 0.5197 39747TIP3 OH275814 10.883 4.126 8.815 0.3130 -0.3519 -0.2078 39747TIP3 H175815 10.812 4.063 8.823 -1.0838 1.0701 -0.7765 39747TIP3 H275816 10.924 4.106 8.730 -1.9097 1.1434 -1.7627 39748TIP3 OH275817 1.983 11.357 2.165 0.2297 -0.5339 0.8932 39748TIP3 H175818 1.936 11.299 2.225 1.9906 -0.5974 2.2987 39748TIP3 H275819 1.973 11.444 2.203 -0.1374 -0.3074 0.2847 39749TIP3 OH275820 7.785 4.424 3.446 0.2311 0.6272 -0.1086 39749TIP3 H175821 7.696 4.438 3.412 -0.2189 0.3949 0.9063 39749TIP3 H275822 7.828 4.372 3.378 -0.1408 1.4350 -0.9831 39750TIP3 OH275823 4.013 5.251 10.600 -0.4115 0.0712 -0.9117 39750TIP3 H175824 3.952 5.177 10.600 -1.0745 0.6007 -1.9873 39750TIP3 H275825 4.075 5.232 10.530 -0.6761 0.5978 -1.2963 39751TIP3 OH275826 2.411 10.622 2.825 0.5826 0.2140 -0.3993 39751TIP3 H175827 2.390 10.657 2.912 -0.6550 0.1069 -0.6275 39751TIP3 H275828 2.325 10.610 2.783 1.1662 0.8769 -1.8712 39752TIP3 OH275829 9.552 2.466 8.506 0.2615 0.0440 -0.2278 39752TIP3 H175830 9.508 2.388 8.473 -1.4996 1.3202 -1.1192 39752TIP3 H275831 9.505 2.489 8.586 0.0561 0.7720 -0.5467 39753TIP3 OH275832 5.753 3.741 11.030 -0.1408 -0.5813 -0.1258 39753TIP3 H175833 5.693 3.695 11.088 0.3472 1.2631 1.9766 39753TIP3 H275834 5.832 3.688 11.029 -0.4383 -1.0362 0.2451 39754TIP3 OH275835 3.176 3.083 2.346 -0.2872 0.1568 0.0082 39754TIP3 H175836 3.142 3.066 2.258 -0.3355 0.4805 -0.0405 39754TIP3 H275837 3.129 3.022 2.403 -0.3225 0.0093 -0.1785 39755TIP3 OH275838 2.511 3.239 12.552 0.1071 -0.0240 -0.5987 39755TIP3 H175839 2.606 3.239 12.563 0.2873 -0.5802 -1.9092 39755TIP3 H275840 2.478 3.180 12.619 0.5572 1.1131 0.6632 39756TIP3 OH275841 4.419 5.166 12.561 -0.7609 -0.1598 0.9167 39756TIP3 H175842 4.328 5.158 12.530 -1.2876 0.6171 2.1723 39756TIP3 H275843 4.419 5.118 12.644 -0.1458 0.2424 1.1511 39757TIP3 OH275844 4.578 8.854 1.094 0.0201 -0.5374 0.7289 39757TIP3 H175845 4.582 8.762 1.123 0.0628 -0.6548 0.3505 39757TIP3 H275846 4.648 8.897 1.143 1.5927 -1.1971 -0.8460 39758TIP3 OH275847 4.892 4.483 2.646 -0.0736 0.1258 -0.4995 39758TIP3 H175848 4.819 4.488 2.584 -0.6878 -2.1098 -0.0251 39758TIP3 H275849 4.853 4.447 2.726 1.6517 -1.9597 -0.5144 39759TIP3 OH275850 2.246 8.897 10.539 -0.2265 0.2360 -0.0410 39759TIP3 H175851 2.244 8.993 10.531 0.3749 0.3780 1.1950 39759TIP3 H275852 2.327 8.879 10.587 0.2148 -0.9923 -1.1806 39760TIP3 OH275853 0.857 0.398 2.571 0.5277 -0.0243 -0.0270 39760TIP3 H175854 0.838 0.373 2.662 -0.0856 0.4410 -0.0208 39760TIP3 H275855 0.895 0.319 2.532 0.5337 -0.3156 0.5566 39761TIP3 OH275856 9.283 4.788 1.755 0.0134 0.8714 -0.1178 39761TIP3 H175857 9.348 4.786 1.825 0.8396 1.5769 -0.8427 39761TIP3 H275858 9.204 4.824 1.797 -0.4600 -1.3726 1.1534 39762TIP3 OH275859 3.027 2.253 2.254 -0.2257 0.0085 -0.0292 39762TIP3 H175860 3.045 2.345 2.233 1.1487 0.4822 2.7610 39762TIP3 H275861 2.991 2.217 2.173 0.2572 2.6967 -1.5785 39763TIP3 OH275862 4.095 3.436 13.088 -0.2947 0.4840 0.1002 39763TIP3 H175863 4.186 3.458 13.069 -0.2007 -0.2975 -0.4018 39763TIP3 H275864 4.051 3.520 13.096 0.2778 0.8623 -0.6246 39764TIP3 OH275865 11.176 7.544 0.759 -0.1058 -0.1097 -0.0421 39764TIP3 H175866 11.220 7.459 0.749 0.8771 0.4443 -0.5202 39764TIP3 H275867 11.210 7.597 0.687 0.9852 1.3999 1.5202 39765TIP3 OH275868 10.780 7.327 11.006 0.0727 0.0746 -0.1608 39765TIP3 H175869 10.726 7.327 10.927 -1.5018 -0.1041 0.8892 39765TIP3 H275870 10.743 7.395 11.061 1.5647 0.6427 0.1943 39766TIP3 OH275871 2.217 11.331 9.581 -0.1827 -0.2502 -0.3499 39766TIP3 H175872 2.189 11.335 9.673 1.0038 -0.5383 0.0364 39766TIP3 H275873 2.164 11.260 9.544 0.4090 -1.1674 0.5058 39767TIP3 OH275874 4.218 5.021 2.389 0.2420 0.3798 -0.1242 39767TIP3 H175875 4.287 5.042 2.327 0.9826 -1.1462 0.1565 39767TIP3 H275876 4.151 4.977 2.336 0.3813 0.0717 -0.0467 39768TIP3 OH275877 10.611 10.489 2.195 0.4198 -0.2617 0.5090 39768TIP3 H175878 10.530 10.497 2.145 -0.2554 0.3851 1.6757 39768TIP3 H275879 10.672 10.546 2.150 0.1202 -0.4520 -0.1530 39769TIP3 OH275880 3.078 7.144 3.772 0.0156 0.8464 0.0353 39769TIP3 H175881 3.098 7.132 3.865 0.5896 -0.9326 -0.2837 39769TIP3 H275882 3.069 7.055 3.737 0.0362 1.4630 -1.6627 39770TIP3 OH275883 9.821 3.399 0.622 0.0011 0.0141 -0.2499 39770TIP3 H175884 9.868 3.479 0.599 -0.1856 0.0020 -0.6873 39770TIP3 H275885 9.878 3.328 0.593 0.0737 -0.0113 -0.0479 39771TIP3 OH275886 11.745 11.123 12.255 -0.2527 0.2128 -0.1003 39771TIP3 H175887 11.763 11.095 12.165 -0.4162 2.4595 -0.8717 39771TIP3 H275888 11.775 11.213 12.259 -1.6693 0.6602 1.6666 39772TIP3 OH275889 4.839 1.521 4.001 0.2627 -0.0661 -0.0434 39772TIP3 H175890 4.830 1.614 4.022 3.8144 0.2557 0.5924 39772TIP3 H275891 4.888 1.518 3.919 -0.2987 -1.3905 -0.3639 39773TIP3 OH275892 6.900 0.036 1.187 0.1311 0.4039 -0.0788 39773TIP3 H175893 6.962 -0.031 1.217 -0.1067 -0.9612 -2.4000 39773TIP3 H275894 6.956 0.107 1.157 0.5250 0.0230 -0.2737 39774TIP3 OH275895 9.629 0.846 12.075 -0.2258 -0.3535 0.2736 39774TIP3 H175896 9.614 0.892 12.157 0.9832 0.8850 -0.1527 39774TIP3 H275897 9.552 0.866 12.021 1.0491 2.8709 -0.5973 39775TIP3 OH275898 3.356 6.740 1.539 -1.1782 -0.2796 0.4670 39775TIP3 H175899 3.301 6.689 1.481 -1.7069 1.3316 -0.5176 39775TIP3 H275900 3.295 6.788 1.595 -0.7318 0.0003 0.7254 39776TIP3 OH275901 0.596 4.729 2.298 -0.2172 0.6307 -0.1830 39776TIP3 H175902 0.506 4.701 2.287 -0.2380 0.8998 -0.7120 39776TIP3 H275903 0.591 4.807 2.354 -0.1596 -0.3800 1.2899 39777TIP3 OH275904 2.443 10.944 9.354 0.8882 0.2252 0.5951 39777TIP3 H175905 2.504 11.012 9.326 1.5635 -0.8117 -0.5525 39777TIP3 H275906 2.456 10.873 9.291 -0.8756 -0.3743 0.8631 39778TIP3 OH275907 10.926 11.722 0.695 -0.2282 0.1703 0.0857 39778TIP3 H175908 10.937 11.767 0.779 -0.3717 0.1485 0.1160 39778TIP3 H275909 10.953 11.787 0.630 0.3521 0.0220 0.1748 39779TIP3 OH275910 0.713 2.495 1.552 -0.2107 0.0598 -0.2282 39779TIP3 H175911 0.721 2.429 1.484 2.2713 -0.1054 0.1617 39779TIP3 H275912 0.640 2.465 1.606 -1.1616 -0.6562 -1.8478 39780TIP3 OH275913 5.516 9.664 3.469 0.4055 -0.3720 1.0278 39780TIP3 H175914 5.607 9.684 3.492 0.2458 0.9230 0.6227 39780TIP3 H275915 5.503 9.707 3.384 -0.7724 0.0347 1.3931 39781TIP3 OH275916 5.382 11.413 11.669 -0.4593 -0.2430 -0.5201 39781TIP3 H175917 5.438 11.449 11.737 -1.0134 -0.7792 0.2333 39781TIP3 H275918 5.294 11.442 11.692 -0.6415 -0.3736 -1.0411 39782TIP3 OH275919 11.452 11.408 12.352 -0.2863 -0.2026 -0.4411 39782TIP3 H175920 11.520 11.372 12.409 -1.7929 0.7582 2.1257 39782TIP3 H275921 11.408 11.332 12.315 1.1665 -0.8482 -0.8986 39783TIP3 OH275922 3.057 11.514 9.137 0.3252 0.3034 -0.1406 39783TIP3 H175923 2.969 11.550 9.130 0.5966 1.4355 1.4978 39783TIP3 H275924 3.061 11.445 9.071 -1.6293 0.5243 -0.5428 39784TIP3 OH275925 11.734 5.722 9.974 0.5464 0.4341 0.0012 39784TIP3 H175926 11.737 5.774 10.054 1.2125 1.0165 -0.3980 39784TIP3 H275927 11.710 5.784 9.905 -0.7816 -0.2080 -0.1510 39785TIP3 OH275928 8.693 7.803 1.835 -0.1636 0.2713 -0.1718 39785TIP3 H175929 8.649 7.736 1.887 1.3552 -0.8720 -0.2991 39785TIP3 H275930 8.622 7.851 1.793 -1.3170 -0.7643 0.5188 39786TIP3 OH275931 9.304 0.238 0.906 -0.0834 -0.0450 0.1453 39786TIP3 H175932 9.287 0.284 0.823 0.4102 -0.5159 -0.2251 39786TIP3 H275933 9.246 0.162 0.904 -1.9661 1.2687 1.4093 39787TIP3 OH275934 11.698 3.688 0.389 0.4386 0.0577 0.5922 39787TIP3 H175935 11.610 3.725 0.394 -0.8223 -1.8384 -3.4144 39787TIP3 H275936 11.748 3.751 0.337 -0.0311 -0.9734 -1.2019 39788TIP3 OH275937 5.167 1.644 12.524 -0.3692 -0.0316 -0.2901 39788TIP3 H175938 5.150 1.656 12.430 -0.5660 1.2317 -0.1141 39788TIP3 H275939 5.203 1.728 12.552 -0.5233 -0.3250 0.8059 39789TIP3 OH275940 3.363 8.503 9.064 0.6662 -0.2874 0.1164 39789TIP3 H175941 3.353 8.569 8.995 2.3320 0.2255 0.3126 39789TIP3 H275942 3.289 8.443 9.051 -1.4311 2.0605 0.4534 39790TIP3 OH275943 4.902 11.304 0.079 -0.7011 0.5177 -0.2905 39790TIP3 H175944 4.813 11.280 0.054 -0.6639 0.7257 -0.6181 39790TIP3 H275945 4.898 11.397 0.101 -0.5769 0.5161 -0.2572 39791TIP3 OH275946 4.468 1.849 2.576 0.1560 -0.6196 -0.2410 39791TIP3 H175947 4.492 1.853 2.668 1.4949 0.7322 -0.5997 39791TIP3 H275948 4.471 1.940 2.546 0.3402 -1.0873 -1.7432 39792TIP3 OH275949 11.030 4.101 8.595 0.6195 0.0593 0.0130 39792TIP3 H175950 11.088 4.132 8.525 1.2465 0.3279 0.6344 39792TIP3 H275951 10.997 4.017 8.564 0.4235 0.4435 -0.8573 39793TIP3 OH275952 6.223 5.233 1.139 0.1250 0.7407 -0.7184 39793TIP3 H175953 6.256 5.220 1.050 0.2876 0.5757 -0.6329 39793TIP3 H275954 6.240 5.150 1.184 3.1041 1.8462 0.4504 39794TIP3 OH275955 5.158 9.472 12.227 0.3750 0.2118 0.0913 39794TIP3 H175956 5.247 9.504 12.210 -0.1117 0.8329 -1.4119 39794TIP3 H275957 5.101 9.544 12.202 -0.5758 -0.0933 1.2611 39795TIP3 OH275958 0.323 1.220 12.161 0.4229 -0.2467 0.1027 39795TIP3 H175959 0.377 1.265 12.096 -0.9300 0.7715 -0.3651 39795TIP3 H275960 0.315 1.284 12.233 0.7970 -0.8469 0.6896 39796TIP3 OH275961 4.022 9.164 9.503 -0.0521 -0.2474 -0.2532 39796TIP3 H175962 3.934 9.163 9.466 0.0509 -0.1716 -0.5053 39796TIP3 H275963 4.068 9.094 9.455 0.2841 0.3220 -0.7691 39797TIP3 OH275964 4.539 9.342 3.782 -0.7170 -0.3692 0.2261 39797TIP3 H175965 4.556 9.263 3.731 0.0030 1.3414 -2.4061 39797TIP3 H275966 4.453 9.371 3.752 -0.4288 0.4857 0.1986 39798TIP3 OH275967 7.839 6.109 9.721 -0.3941 0.4883 0.3334 39798TIP3 H175968 7.878 6.108 9.634 -0.2675 0.4092 0.3893 39798TIP3 H275969 7.746 6.093 9.707 -0.5331 1.4334 0.1346 39799TIP3 OH275970 1.941 4.665 13.088 0.3787 0.2733 -0.4512 39799TIP3 H175971 1.868 4.695 13.142 0.8352 1.1104 -0.2809 39799TIP3 H275972 2.013 4.652 13.150 0.6943 0.5334 -0.7588 39800TIP3 OH275973 7.917 2.762 3.887 -0.2964 -0.5745 -0.0512 39800TIP3 H175974 7.924 2.800 3.974 2.0431 1.3193 -0.9660 39800TIP3 H275975 8.002 2.721 3.871 -0.0780 0.5120 -2.0147 39801TIP3 OH275976 6.191 1.084 10.628 0.0572 0.1970 -0.0279 39801TIP3 H175977 6.115 1.140 10.643 -2.2381 -2.2325 -1.6294 39801TIP3 H275978 6.214 1.053 10.715 -1.6447 0.0057 0.4010 39802TIP3 OH275979 11.543 3.633 3.207 -0.2475 -0.5931 -0.5521 39802TIP3 H175980 11.534 3.556 3.264 -1.3565 0.6776 1.0691 39802TIP3 H275981 11.626 3.672 3.234 0.4184 -1.2934 -1.5197 39803TIP3 OH275982 7.031 11.090 12.681 -0.0365 0.0861 0.6814 39803TIP3 H175983 6.968 11.150 12.641 -0.2335 1.1041 2.3993 39803TIP3 H275984 7.107 11.091 12.623 0.0284 2.1385 0.7405 39804TIP3 OH275985 0.911 3.445 11.485 -0.1379 0.2101 -0.4259 39804TIP3 H175986 0.976 3.393 11.439 -2.1406 -1.3209 -1.7158 39804TIP3 H275987 0.883 3.511 11.421 -1.9198 -1.0337 -1.0119 39805TIP3 OH275988 0.004 0.659 8.604 -0.5254 0.1259 -0.1316 39805TIP3 H175989 -0.003 0.708 8.522 -1.8227 1.0692 0.5111 39805TIP3 H275990 0.098 0.654 8.621 -0.3163 1.3596 -0.8141 39806TIP3 OH275991 9.777 6.998 7.870 -0.0189 0.0907 -0.7113 39806TIP3 H175992 9.812 6.958 7.790 0.1500 0.2591 -0.7212 39806TIP3 H275993 9.841 6.978 7.938 0.5717 1.1857 -0.9225 39807TIP3 OH275994 0.870 4.960 10.650 0.0266 -0.0628 0.0182 39807TIP3 H175995 0.879 5.051 10.679 -0.4559 0.3531 -1.0821 39807TIP3 H275996 0.779 4.939 10.667 0.5368 -0.9475 1.8885 39808TIP3 OH275997 10.516 3.830 3.000 -0.1238 0.3863 0.0565 39808TIP3 H175998 10.576 3.761 2.970 0.5152 0.6590 0.6822 39808TIP3 H275999 10.443 3.827 2.938 0.6238 0.1698 -0.8329 39809TIP3 OH276000 7.452 0.086 9.883 -0.5977 -0.0585 0.0766 39809TIP3 H176001 7.369 0.050 9.915 -0.7995 0.6367 0.3616 39809TIP3 H276002 7.443 0.181 9.896 1.8495 -0.1756 4.0777 39810TIP3 OH276003 11.694 8.690 11.588 0.5828 -0.5492 0.1877 39810TIP3 H176004 11.780 8.682 11.546 0.8888 0.8764 0.4871 39810TIP3 H276005 11.693 8.779 11.624 -2.0316 0.4662 -2.0685 39811TIP3 OH276006 1.761 9.074 10.962 -0.1669 -0.0586 0.0339 39811TIP3 H176007 1.687 9.119 10.920 -1.2060 -2.8518 -1.4229 39811TIP3 H276008 1.782 9.128 11.038 -2.8574 1.5674 -0.2399 39812TIP3 OH276009 9.745 1.396 9.587 -0.5469 0.3437 -0.1381 39812TIP3 H176010 9.691 1.323 9.554 -0.4997 0.3405 -0.2089 39812TIP3 H276011 9.803 1.417 9.514 -0.5998 0.4894 -0.1367 39813TIP3 OH276012 3.724 9.168 10.348 -0.4421 0.4038 0.4283 39813TIP3 H176013 3.757 9.099 10.290 1.1076 0.0312 1.6701 39813TIP3 H276014 3.724 9.247 10.294 1.0806 0.0901 -0.0851 39814TIP3 OH276015 1.236 10.902 11.744 -0.2239 -0.2858 0.2068 39814TIP3 H176016 1.272 10.849 11.815 -2.2301 0.5080 1.9151 39814TIP3 H276017 1.303 10.900 11.676 1.9964 -0.6975 2.3020 39815TIP3 OH276018 2.929 2.842 13.052 -0.0240 -0.2831 0.1493 39815TIP3 H176019 3.011 2.860 13.005 0.3887 -2.5738 -0.1047 39815TIP3 H276020 2.951 2.769 13.110 -1.3795 0.4056 1.5947 39816TIP3 OH276021 1.813 1.536 10.197 -0.3839 0.1023 0.1577 39816TIP3 H176022 1.848 1.619 10.229 0.6708 -0.9753 2.0186 39816TIP3 H276023 1.718 1.543 10.209 -0.1839 0.5212 1.6984 39817TIP3 OH276024 0.658 4.573 10.293 0.7808 -0.5655 0.3506 39817TIP3 H176025 0.735 4.526 10.323 1.0703 0.0274 0.5497 39817TIP3 H276026 0.685 4.611 10.209 0.9664 0.2819 0.7838 39818TIP3 OH276027 5.597 6.586 12.449 0.2625 0.3247 -0.0501 39818TIP3 H176028 5.641 6.535 12.518 3.2182 0.5191 -1.5985 39818TIP3 H276029 5.628 6.676 12.463 -0.8347 0.7610 -0.3614 39819TIP3 OH276030 10.735 3.453 1.078 0.6014 0.0529 0.1987 39819TIP3 H176031 10.647 3.455 1.041 0.1265 0.3809 1.2936 39819TIP3 H276032 10.794 3.449 1.003 -0.2668 2.0858 -0.6492 39820TIP3 OH276033 2.168 5.192 2.002 0.4020 -0.3717 -0.4000 39820TIP3 H176034 2.159 5.227 1.914 0.7575 2.3433 0.5248 39820TIP3 H276035 2.080 5.167 2.028 -0.1293 1.0331 -0.7451 39821TIP3 OH276036 8.046 2.059 2.467 -0.2472 0.4464 -0.4044 39821TIP3 H176037 8.064 2.064 2.374 0.1417 -0.1268 -0.3702 39821TIP3 H276038 8.130 2.079 2.509 -0.3543 0.4400 -0.1859 39822TIP3 OH276039 0.044 3.974 9.278 0.4768 -0.2767 -0.2753 39822TIP3 H176040 -0.021 4.043 9.290 -0.2064 -0.7533 -1.1274 39822TIP3 H276041 0.052 3.934 9.365 -0.5839 -0.3888 -0.2198 39823TIP3 OH276042 7.997 8.345 11.764 0.1483 -0.3204 -0.7662 39823TIP3 H176043 8.051 8.309 11.694 0.3741 0.6318 -1.1041 39823TIP3 H276044 7.914 8.368 11.721 0.6053 1.0907 -0.9396 39824TIP3 OH276045 7.502 7.577 12.542 0.1038 0.0083 -0.3584 39824TIP3 H176046 7.575 7.590 12.603 0.5447 -1.7064 -0.4913 39824TIP3 H276047 7.466 7.492 12.565 -0.9513 0.1964 -1.2568 39825TIP3 OH276048 9.822 2.669 12.792 -0.0203 -0.1098 -0.1684 39825TIP3 H176049 9.796 2.673 12.700 1.1330 -0.6077 -0.5294 39825TIP3 H276050 9.771 2.739 12.834 -1.4933 -0.6827 -0.9274 39826TIP3 OH276051 4.039 2.194 1.999 0.2167 -0.7357 0.1876 39826TIP3 H176052 4.012 2.149 1.919 0.0917 1.2528 -0.9529 39826TIP3 H276053 3.970 2.259 2.014 0.8005 -0.3524 1.2958 39827TIP3 OH276054 8.011 7.763 1.530 -0.0195 -0.0805 0.4234 39827TIP3 H176055 7.942 7.775 1.595 -1.5955 -1.7811 -0.8275 39827TIP3 H276056 7.969 7.787 1.447 0.3228 -2.6833 -0.5803 39828TIP3 OH276057 3.450 5.438 0.108 0.2028 -0.2128 0.0268 39828TIP3 H176058 3.394 5.376 0.061 -2.5831 1.1813 1.2670 39828TIP3 H276059 3.448 5.408 0.199 1.5124 -0.1544 0.0810 39829TIP3 OH276060 2.920 4.565 12.763 0.2224 -0.0109 -0.2021 39829TIP3 H176061 2.932 4.659 12.767 -0.6846 0.0735 1.3227 39829TIP3 H276062 2.828 4.554 12.735 -0.0466 -0.4022 0.7923 39830TIP3 OH276063 6.244 10.848 0.086 0.0510 -0.1716 -0.2879 39830TIP3 H176064 6.151 10.847 0.108 0.2309 -0.8850 0.4843 39830TIP3 H276065 6.267 10.756 0.074 0.4514 0.0666 -1.4025 39831TIP3 OH276066 11.059 9.187 10.214 0.0370 -0.1690 -0.1290 39831TIP3 H176067 11.093 9.271 10.245 1.8614 -0.5912 -0.8682 39831TIP3 H276068 11.073 9.188 10.120 0.7149 -1.5671 -0.0698 39832TIP3 OH276069 6.192 7.286 10.237 0.3812 -0.2938 -0.5194 39832TIP3 H176070 6.165 7.378 10.246 1.1282 -0.1586 0.5263 39832TIP3 H276071 6.152 7.242 10.312 0.3279 -0.7662 -0.8194 39833TIP3 OH276072 9.919 1.007 11.305 0.0706 0.0639 0.3975 39833TIP3 H176073 9.861 1.083 11.315 1.8065 1.6248 -0.7710 39833TIP3 H276074 9.981 1.015 11.377 1.5540 1.0295 -0.9274 39834TIP3 OH276075 11.556 10.145 10.688 -0.1176 0.0889 -0.0545 39834TIP3 H176076 11.567 10.239 10.677 -0.8644 0.2285 0.3331 39834TIP3 H276077 11.645 10.111 10.695 0.1317 0.9204 1.0670 39835TIP3 OH276078 11.755 9.592 11.036 0.1377 -0.0553 -0.1169 39835TIP3 H176079 11.687 9.526 11.050 -3.3412 2.9490 -1.2673 39835TIP3 H276080 11.787 9.613 11.123 -1.2095 -0.8069 0.5799 39836TIP3 OH276081 4.684 1.340 8.449 -0.0557 -1.0891 -0.3108 39836TIP3 H176082 4.718 1.254 8.474 0.2288 -0.8577 0.1052 39836TIP3 H276083 4.589 1.326 8.442 -0.0279 -1.4063 -0.1076 39837TIP3 OH276084 1.634 11.632 9.540 -0.1878 0.0385 -0.0889 39837TIP3 H176085 1.671 11.615 9.453 -1.7356 0.8921 -0.9471 39837TIP3 H276086 1.650 11.725 9.555 -0.1427 -0.0523 0.4632 39838TIP3 OH276087 8.719 11.154 4.446 -0.1803 -0.2295 -0.3632 39838TIP3 H176088 8.680 11.195 4.369 -0.9990 -0.7359 -0.2294 39838TIP3 H276089 8.644 11.123 4.497 0.3002 0.8019 1.0323 39839TIP3 OH276090 2.918 7.567 3.951 0.1653 -0.1354 0.3068 39839TIP3 H176091 2.866 7.630 3.901 0.2762 -1.1382 -1.1420 39839TIP3 H276092 2.854 7.519 4.003 -0.2508 -0.6358 -0.6444 39840TIP3 OH276093 4.512 0.159 11.583 -0.2006 -0.8206 -0.4131 39840TIP3 H176094 4.483 0.249 11.565 -0.1486 -0.3713 1.5244 39840TIP3 H276095 4.432 0.113 11.608 0.0129 -0.8584 0.2175 39841TIP3 OH276096 7.544 8.145 0.796 -0.1268 -0.8528 -0.1765 39841TIP3 H176097 7.511 8.059 0.824 1.7285 -1.4936 0.1611 39841TIP3 H276098 7.615 8.125 0.736 0.1152 0.4630 -0.3560 39842TIP3 OH276099 2.735 9.855 12.419 0.1017 -0.1707 0.2004 39842TIP3 H176100 2.745 9.946 12.448 0.3253 -0.1973 0.2010 39842TIP3 H276101 2.705 9.862 12.329 -1.2171 -0.0751 0.6205 39843TIP3 OH276102 4.457 11.578 1.309 0.1160 0.5486 -0.0312 39843TIP3 H176103 4.375 11.599 1.353 0.2185 0.5216 0.1786 39843TIP3 H276104 4.516 11.553 1.380 0.8402 2.2668 0.0340 39844TIP3 OH276105 4.961 1.929 0.192 -0.0200 0.1090 -0.3403 39844TIP3 H176106 5.038 1.980 0.217 0.4988 -0.6793 -0.2982 39844TIP3 H276107 4.931 1.889 0.273 0.2025 -0.4824 -0.5431 39845TIP3 OH276108 8.352 5.433 10.058 -0.8272 0.1370 -0.5298 39845TIP3 H176109 8.407 5.355 10.051 0.9474 0.8880 2.8001 39845TIP3 H276110 8.264 5.402 10.036 -0.5623 -3.3985 2.3181 39846TIP3 OH276111 3.894 9.539 0.787 -0.0355 -0.1103 0.1549 39846TIP3 H176112 3.921 9.556 0.697 1.8164 -1.8219 0.3151 39846TIP3 H276113 3.900 9.624 0.830 2.7440 0.1297 -0.5064 39847TIP3 OH276114 3.912 4.368 0.994 -0.3357 -0.1800 -0.1634 39847TIP3 H176115 3.979 4.301 0.980 -0.7550 -0.5872 -0.2243 39847TIP3 H276116 3.902 4.371 1.090 1.4166 1.5159 0.0461 39848TIP3 OH276117 10.014 9.442 12.321 0.6671 0.5099 0.3835 39848TIP3 H176118 10.044 9.351 12.310 -0.0333 -0.3032 3.8259 39848TIP3 H276119 10.089 9.495 12.293 2.9184 -1.2986 2.4335 39849TIP3 OH276120 10.153 8.236 8.642 0.6305 -0.8645 0.0137 39849TIP3 H176121 10.173 8.148 8.609 -3.6619 -1.6634 -1.0304 39849TIP3 H276122 10.155 8.292 8.565 -1.6804 -1.1867 -0.3611 39850TIP3 OH276123 5.079 1.589 10.634 -0.0467 -0.5683 0.1725 39850TIP3 H176124 5.040 1.521 10.689 0.0189 -0.7310 0.0217 39850TIP3 H276125 5.169 1.558 10.620 0.4651 0.2984 1.3617 39851TIP3 OH276126 3.771 6.642 2.775 0.1559 -0.2931 0.1953 39851TIP3 H176127 3.769 6.695 2.695 -0.1908 -0.5905 0.0034 39851TIP3 H276128 3.753 6.553 2.745 1.1657 -0.5967 0.4634 39852TIP3 OH276129 3.115 4.267 0.493 -0.3096 0.6897 0.3774 39852TIP3 H176130 3.135 4.271 0.586 1.1184 2.0131 0.0435 39852TIP3 H276131 3.187 4.217 0.455 -0.9012 0.1299 -0.0308 39853TIP3 OH276132 1.326 5.564 3.540 -0.4015 0.1277 0.5011 39853TIP3 H176133 1.313 5.607 3.625 -0.9211 0.3414 0.3194 39853TIP3 H276134 1.238 5.560 3.502 -0.0573 0.7704 -0.3780 39854TIP3 OH276135 4.041 10.374 1.658 -0.2090 0.4464 0.0134 39854TIP3 H176136 4.111 10.356 1.722 -0.1014 1.6593 0.2533 39854TIP3 H276137 3.960 10.349 1.703 -0.0529 0.4143 0.2778 39855TIP3 OH276138 4.370 10.173 5.706 0.2240 -0.4890 0.2963 39855TIP3 H176139 4.355 10.087 5.745 -0.4472 -0.3499 0.3534 39855TIP3 H276140 4.461 10.194 5.729 -0.0257 -0.5853 1.4566 39856TIP3 OH276141 0.804 0.176 12.454 -0.2225 -0.3374 -0.0700 39856TIP3 H176142 0.883 0.227 12.473 -0.8555 0.8583 -0.5606 39856TIP3 H276143 0.732 0.236 12.471 -0.9746 -0.9093 -1.1335 39857TIP3 OH276144 0.860 3.105 4.010 0.3436 -0.0271 0.2690 39857TIP3 H176145 0.844 3.194 4.043 -0.6910 0.1139 -0.5636 39857TIP3 H276146 0.938 3.114 3.955 -0.2116 0.5654 -0.4631 39858TIP3 OH276147 2.585 6.223 1.992 0.4793 -0.1496 0.1494 39858TIP3 H176148 2.580 6.208 1.897 -0.6065 -0.9034 0.3024 39858TIP3 H276149 2.660 6.281 2.003 -0.4341 1.4126 -1.3432 39859TIP3 OH276150 11.709 10.879 1.799 -0.0847 -0.1975 0.2672 39859TIP3 H176151 11.707 10.970 1.829 -0.0791 -0.5436 1.3932 39859TIP3 H276152 11.798 10.867 1.765 -0.7967 0.8572 -2.1074 39860TIP3 OH276153 5.924 1.874 10.357 0.9568 0.3457 0.2030 39860TIP3 H176154 5.868 1.810 10.400 0.3388 1.2812 0.8330 39860TIP3 H276155 5.885 1.885 10.270 0.7268 0.2933 0.2987 39861TIP3 OH276156 10.638 7.029 10.938 -0.2255 0.1370 -0.1813 39861TIP3 H176157 10.608 7.107 10.891 -0.5631 -0.0795 -0.3196 39861TIP3 H276158 10.609 7.043 11.028 -0.8884 -0.1535 -0.3510 39862TIP3 OH276159 2.594 10.764 9.203 0.5931 -0.1455 0.2151 39862TIP3 H176160 2.603 10.714 9.284 2.1476 0.8118 0.6806 39862TIP3 H276161 2.568 10.700 9.138 1.3871 -1.3505 1.0369 39863TIP3 OH276162 0.842 5.881 1.320 0.1748 0.9261 -0.1309 39863TIP3 H176163 0.749 5.883 1.298 0.5525 2.8798 -1.9020 39863TIP3 H276164 0.852 5.804 1.375 -2.5775 0.9682 0.5892 39864TIP3 OH276165 7.042 3.053 10.408 -0.6118 -0.3420 0.6005 39864TIP3 H176166 7.079 3.007 10.332 -0.5857 1.2734 -0.4207 39864TIP3 H276167 7.075 3.005 10.484 0.8916 -0.9028 -0.3595 39865TIP3 OH276168 2.799 5.936 4.597 0.0926 0.2933 -0.2087 39865TIP3 H176169 2.859 5.983 4.655 -1.5790 1.3096 0.7789 39865TIP3 H276170 2.739 5.892 4.656 -0.2893 -0.5108 -1.1769 39866TIP3 OH276171 5.376 4.461 12.393 0.1206 0.4298 0.3929 39866TIP3 H176172 5.452 4.404 12.382 0.7372 1.2342 0.3453 39866TIP3 H276173 5.307 4.420 12.340 0.9559 0.4569 -0.7716 39867TIP3 OH276174 4.767 7.089 12.641 -0.0903 -0.0711 -0.8102 39867TIP3 H176175 4.815 7.022 12.689 0.3293 -0.7412 -2.1216 39867TIP3 H276176 4.687 7.046 12.613 -0.6818 0.5385 -0.1142 39868TIP3 OH276177 2.122 9.853 0.523 0.2634 0.5286 0.0452 39868TIP3 H176178 2.051 9.816 0.471 -0.9021 0.2969 1.7310 39868TIP3 H276179 2.199 9.847 0.466 -1.3005 2.2512 -2.4616 39869TIP3 OH276180 6.546 7.496 10.509 -0.2911 -0.2383 0.1631 39869TIP3 H176181 6.607 7.427 10.535 0.2954 -0.7697 -2.3121 39869TIP3 H276182 6.545 7.492 10.413 -1.8965 1.7913 0.0200 39870TIP3 OH276183 4.871 8.773 1.960 0.5037 -0.1591 -0.1529 39870TIP3 H176184 4.786 8.815 1.944 -0.7919 -1.0893 3.4632 39870TIP3 H276185 4.902 8.749 1.872 -3.4715 -0.7470 -1.6040 39871TIP3 OH276186 8.826 0.220 3.769 0.0995 -0.1166 0.1472 39871TIP3 H176187 8.845 0.148 3.829 0.1826 -0.3795 -0.1876 39871TIP3 H276188 8.906 0.228 3.715 -0.5985 -1.0195 -1.0687 39872TIP3 OH276189 5.880 9.042 12.652 0.2159 -0.5500 -0.6024 39872TIP3 H176190 5.864 9.129 12.687 1.4325 -0.8348 0.7649 39872TIP3 H276191 5.930 8.998 12.721 0.5793 -1.9555 -1.7319 39873TIP3 OH276192 11.086 10.777 0.913 -0.8608 -0.3121 0.4787 39873TIP3 H176193 11.133 10.711 0.963 0.8295 0.6827 0.3055 39873TIP3 H276194 11.152 10.813 0.853 -2.1848 0.2854 -0.6807 39874TIP3 OH276195 9.930 6.670 13.094 0.8629 -0.7294 0.1696 39874TIP3 H176196 9.886 6.734 13.151 1.6301 0.0387 -0.0763 39874TIP3 H276197 9.884 6.677 13.010 0.7269 -0.7453 0.2428 39875TIP3 OH276198 4.044 1.772 8.695 -0.5925 0.3374 0.1904 39875TIP3 H176199 4.073 1.786 8.785 -0.3650 1.2181 -0.0116 39875TIP3 H276200 3.971 1.711 8.702 0.4243 -0.8399 0.8318 39876TIP3 OH276201 8.551 7.772 12.603 -0.0262 0.4952 -0.3386 39876TIP3 H176202 8.467 7.815 12.587 -0.9132 -0.4087 1.5883 39876TIP3 H276203 8.533 7.679 12.591 0.4932 0.2259 0.8724 39877TIP3 OH276204 6.392 1.736 10.797 -0.2616 0.3654 0.5465 39877TIP3 H176205 6.329 1.697 10.737 -0.5196 1.8006 -0.1542 39877TIP3 H276206 6.385 1.683 10.877 -0.0233 -1.4665 -0.5924 39878TIP3 OH276207 8.030 4.450 12.410 -0.1096 0.2088 -0.5661 39878TIP3 H176208 8.057 4.503 12.335 -1.6098 0.2558 -1.1006 39878TIP3 H276209 8.004 4.366 12.372 -0.6106 0.1294 -0.0569 39879TIP3 OH276210 4.943 7.207 12.854 0.1423 -0.0772 0.3508 39879TIP3 H176211 4.969 7.177 12.767 -2.1395 2.8575 -1.5690 39879TIP3 H276212 5.021 7.250 12.889 1.3103 -1.9179 0.1672 39880TIP3 OH276213 3.893 1.324 2.662 0.4991 -0.6996 0.0361 39880TIP3 H176214 3.807 1.331 2.701 0.7506 1.1728 0.3630 39880TIP3 H276215 3.934 1.249 2.704 0.2486 0.4123 2.4100 39881TIP3 OH276216 11.500 4.506 8.795 -0.3062 0.0367 -0.2260 39881TIP3 H176217 11.567 4.562 8.755 -0.2930 0.8233 0.8532 39881TIP3 H276218 11.419 4.556 8.789 -0.3519 0.0542 0.5078 39882TIP3 OH276219 2.653 0.145 1.348 0.0598 -0.1817 -0.7235 39882TIP3 H176220 2.716 0.086 1.306 0.0447 0.5179 -1.7848 39882TIP3 H276221 2.568 0.104 1.333 0.1891 -0.6887 -0.0600 39883TIP3 OH276222 11.516 7.367 1.475 -0.1522 0.7619 0.9068 39883TIP3 H176223 11.459 7.429 1.522 -0.6313 -1.0364 2.8361 39883TIP3 H276224 11.576 7.335 1.542 1.1460 0.3357 -0.4343 39884TIP3 OH276225 3.292 1.467 8.915 -0.5008 -0.6885 -0.2656 39884TIP3 H176226 3.200 1.439 8.907 -1.2405 1.1020 1.3190 39884TIP3 H276227 3.337 1.389 8.948 -1.9188 -0.9324 1.2241 39885TIP3 OH276228 10.496 11.019 0.722 0.4402 -0.3884 -0.1400 39885TIP3 H176229 10.452 11.099 0.750 2.8701 0.6467 1.0865 39885TIP3 H276230 10.434 10.949 0.742 -0.3806 0.8954 2.2463 39886TIP3 OH276231 8.491 3.744 2.156 -0.0421 -0.7812 -0.1766 39886TIP3 H176232 8.428 3.781 2.218 -0.6416 -1.6013 -0.2753 39886TIP3 H276233 8.457 3.656 2.138 1.8236 -1.7335 0.7665 39887TIP3 OH276234 9.509 4.200 12.804 0.2880 0.1081 0.0696 39887TIP3 H176235 9.445 4.131 12.819 -1.3624 1.9574 2.3220 39887TIP3 H276236 9.489 4.234 12.717 -1.0730 -0.1219 0.2700 39888TIP3 OH276237 2.550 4.292 9.830 -0.4329 0.6095 -0.2055 39888TIP3 H176238 2.621 4.349 9.802 1.2089 -1.6962 -1.0454 39888TIP3 H276239 2.582 4.252 9.911 -0.3601 -1.0919 -1.0393 39889TIP3 OH276240 5.470 2.105 4.106 0.7438 -0.3444 -0.5586 39889TIP3 H176241 5.539 2.170 4.115 -0.1118 0.6240 -0.8313 39889TIP3 H276242 5.439 2.115 4.016 3.4395 -4.0691 -2.1853 39890TIP3 OH276243 0.247 6.635 2.392 -0.3968 0.3382 -0.6515 39890TIP3 H176244 0.168 6.586 2.415 0.0478 0.4934 1.3747 39890TIP3 H276245 0.234 6.658 2.300 -2.2895 -0.4181 -0.6314 39891TIP3 OH276246 5.777 5.479 3.912 0.1307 -0.0150 -0.8094 39891TIP3 H176247 5.732 5.447 3.991 0.8206 -0.1363 -0.4555 39891TIP3 H276248 5.833 5.407 3.885 2.0624 0.9951 0.2712 39892TIP3 OH276249 2.256 4.876 11.827 -0.5144 -0.0110 0.3742 39892TIP3 H176250 2.175 4.832 11.851 -2.1508 1.1902 -2.4947 39892TIP3 H276251 2.228 4.960 11.791 2.0881 0.7906 0.0376 39893TIP3 OH276252 10.558 4.254 10.690 0.1975 -0.4765 -0.2362 39893TIP3 H176253 10.565 4.256 10.594 0.2085 -1.6053 -0.2739 39893TIP3 H276254 10.640 4.214 10.719 -0.3728 -1.4218 0.1411 39894TIP3 OH276255 10.695 9.072 4.082 -0.1977 -0.2342 0.6548 39894TIP3 H176256 10.650 8.989 4.098 -0.5946 -0.4881 -1.4526 39894TIP3 H276257 10.676 9.092 3.990 2.7404 0.4080 0.0714 39895TIP3 OH276258 0.910 0.926 12.843 0.4455 -0.2369 0.5479 39895TIP3 H176259 0.827 0.882 12.859 -0.4264 1.6783 1.5960 39895TIP3 H276260 0.954 0.928 12.928 0.9032 0.0907 0.3106 39896TIP3 OH276261 0.658 9.612 9.092 -0.1220 0.2111 0.3412 39896TIP3 H176262 0.741 9.653 9.116 -0.3569 0.7932 0.1675 39896TIP3 H276263 0.650 9.626 8.998 -0.2452 -0.1619 0.2941 39897TIP3 OH276264 3.821 10.645 9.990 0.0661 0.0646 -0.0091 39897TIP3 H176265 3.915 10.648 10.007 0.5232 0.7355 -2.2635 39897TIP3 H276266 3.785 10.721 10.035 0.6533 0.0578 0.4794 39898TIP3 OH276267 4.206 9.497 0.337 -0.3586 0.4530 0.0177 39898TIP3 H176268 4.235 9.406 0.337 1.0249 0.7369 -3.3681 39898TIP3 H276269 4.113 9.494 0.313 -0.2208 -0.0676 -0.4524 39899TIP3 OH276270 3.929 10.718 0.868 -0.6321 -0.0572 -0.3307 39899TIP3 H176271 3.847 10.698 0.914 -1.2827 0.6992 -1.1177 39899TIP3 H276272 3.914 10.804 0.829 0.1127 -0.4158 -1.4607 39900TIP3 OH276273 10.276 11.608 11.791 0.1590 -0.2375 -0.7206 39900TIP3 H176274 10.251 11.580 11.703 -0.3030 2.0401 -1.3657 39900TIP3 H276275 10.209 11.670 11.817 1.7507 1.2353 0.0960 39901TIP3 OH276276 2.411 0.948 0.883 0.3985 0.1231 -0.3233 39901TIP3 H176277 2.438 0.961 0.792 -0.0265 1.2542 -0.3042 39901TIP3 H276278 2.492 0.952 0.933 0.7400 -1.3421 -0.7097 39902TIP3 OH276279 3.067 8.361 2.692 -0.1055 -0.2909 -0.0550 39902TIP3 H176280 3.050 8.361 2.786 -0.1764 0.5004 -0.0612 39902TIP3 H276281 3.157 8.329 2.684 -0.7820 -2.3669 0.1194 39903TIP3 OH276282 10.422 2.500 3.667 -0.2024 -0.0948 0.3910 39903TIP3 H176283 10.368 2.503 3.588 0.1473 0.1384 0.1587 39903TIP3 H276284 10.401 2.581 3.714 0.8998 0.6330 -0.3397 39904TIP3 OH276285 10.710 6.152 2.245 -0.7433 0.0964 0.1707 39904TIP3 H176286 10.732 6.230 2.295 -2.1412 1.3826 -1.1354 39904TIP3 H276287 10.712 6.181 2.154 0.5822 -1.8832 -0.4906 39905TIP3 OH276288 9.007 5.030 12.846 0.1561 0.4319 0.6201 39905TIP3 H176289 8.917 5.006 12.872 -0.6619 3.1656 0.5791 39905TIP3 H276290 9.010 5.010 12.752 -0.4783 0.4662 0.5824 39906TIP3 OH276291 0.356 10.569 8.704 0.2913 -0.5437 -0.1388 39906TIP3 H176292 0.304 10.612 8.772 0.3526 -0.4883 -0.1267 39906TIP3 H276293 0.376 10.639 8.642 2.2006 -0.0607 0.9542 39907TIP3 OH276294 6.329 9.036 2.897 0.5212 -0.4002 -0.0356 39907TIP3 H176295 6.320 9.013 2.805 -0.0448 -1.1729 0.1999 39907TIP3 H276296 6.415 9.000 2.922 0.7496 -0.0423 -0.2975 39908TIP3 OH276297 9.857 7.345 2.033 -0.6852 -0.1938 0.2140 39908TIP3 H176298 9.807 7.265 2.048 -0.4675 -0.4183 -0.2245 39908TIP3 H276299 9.876 7.345 1.939 0.8340 -0.5420 0.4837 39909TIP3 OH276300 5.290 6.195 0.037 0.4864 -0.1774 -0.0800 39909TIP3 H176301 5.362 6.221 -0.020 -0.6317 -1.1794 -2.0878 39909TIP3 H276302 5.224 6.264 0.026 1.1480 0.8653 1.9341 39910TIP3 OH276303 9.292 8.230 2.636 -0.7311 -0.0907 -0.3387 39910TIP3 H176304 9.292 8.326 2.636 -1.7343 -0.0782 -0.2197 39910TIP3 H276305 9.278 8.206 2.544 0.0927 -0.1305 -0.4543 39911TIP3 OH276306 4.476 3.689 12.004 -0.2534 -0.3511 0.7482 39911TIP3 H176307 4.406 3.747 11.976 0.3595 -1.0353 -2.6655 39911TIP3 H276308 4.556 3.741 11.994 0.2681 -1.5431 -2.0169 39912TIP3 OH276309 9.181 7.862 2.529 -0.0226 0.2304 -0.0758 39912TIP3 H176310 9.168 7.948 2.488 0.2513 -0.5535 -1.8869 39912TIP3 H276311 9.162 7.799 2.460 -0.1849 -1.1920 1.2093 39913TIP3 OH276312 8.858 7.726 11.715 0.0158 0.5946 -0.9270 39913TIP3 H176313 8.922 7.655 11.714 0.6645 1.1769 -1.7568 39913TIP3 H276314 8.773 7.682 11.723 0.5494 -0.1310 1.7591 39914TIP3 OH276315 10.857 11.738 2.858 -0.0202 0.0001 -0.2103 39914TIP3 H176316 10.949 11.728 2.881 0.3844 1.3617 -1.1895 39914TIP3 H276317 10.842 11.832 2.855 -1.1121 -0.1798 -1.3346 39915TIP3 OH276318 11.399 10.678 0.386 0.2389 -0.2677 0.7425 39915TIP3 H176319 11.407 10.763 0.430 -1.9746 1.0014 -1.1012 39915TIP3 H276320 11.305 10.665 0.375 0.5921 -2.1223 -0.6296 39916TIP3 OH276321 4.484 10.755 12.940 1.0146 0.3947 -0.7595 39916TIP3 H176322 4.545 10.747 13.014 -0.4957 -0.2432 0.4708 39916TIP3 H276323 4.524 10.820 12.882 3.3143 -0.6761 -0.4798 39917TIP3 OH276324 1.855 1.903 12.376 -0.3105 -0.0859 -0.2185 39917TIP3 H176325 1.934 1.851 12.388 -0.8779 -0.9802 -0.2460 39917TIP3 H276326 1.834 1.894 12.283 -1.6678 -1.7001 0.2053 39918TIP3 OH276327 11.650 8.975 1.318 0.2874 0.2102 0.3331 39918TIP3 H176328 11.555 8.973 1.316 0.2982 -1.2199 -0.0170 39918TIP3 H276329 11.677 8.958 1.228 0.8450 -2.4455 0.9277 39919TIP3 OH276330 0.826 6.033 2.648 0.0282 -0.2422 -0.4912 39919TIP3 H176331 0.899 6.074 2.696 -0.2794 -0.0908 -0.1437 39919TIP3 H276332 0.752 6.090 2.666 -0.2647 -0.6147 -0.5177 39920TIP3 OH276333 11.279 11.547 12.536 0.0128 -0.3791 -0.2596 39920TIP3 H176334 11.340 11.510 12.472 -1.8725 -2.8168 -0.7964 39920TIP3 H276335 11.226 11.609 12.486 0.6264 0.1485 -0.2729 39921TIP3 OH276336 5.653 10.342 0.671 -0.1570 -0.0081 -0.1921 39921TIP3 H176337 5.730 10.297 0.637 0.2238 0.1565 0.4477 39921TIP3 H276338 5.584 10.322 0.608 0.5062 0.1918 -1.0056 39922TIP3 OH276339 6.673 10.796 2.659 -0.3676 -0.1489 -0.0111 39922TIP3 H176340 6.749 10.810 2.717 0.2953 -1.6935 -0.4658 39922TIP3 H276341 6.614 10.868 2.681 1.3216 1.2588 0.1792 39923TIP3 OH276342 4.815 5.202 11.528 0.1729 0.6178 -0.3290 39923TIP3 H176343 4.770 5.219 11.611 -1.2192 1.5894 -1.2556 39923TIP3 H276344 4.839 5.110 11.533 -0.2500 0.5523 0.9717 39924TIP3 OH276345 4.770 9.141 0.934 0.1628 -0.1216 0.1981 39924TIP3 H176346 4.763 9.202 1.008 1.4084 -0.2730 0.4617 39924TIP3 H276347 4.778 9.197 0.857 1.3115 0.0681 0.4401 39925TIP3 OH276348 11.175 6.179 3.706 0.0857 0.1194 0.0412 39925TIP3 H176349 11.217 6.098 3.678 -0.5116 -0.6249 1.2182 39925TIP3 H276350 11.213 6.197 3.792 -0.2944 0.7222 0.0893 39926TIP3 OH276351 7.238 10.771 3.675 0.4755 -0.4767 -0.3184 39926TIP3 H176352 7.209 10.861 3.689 0.3071 -0.6604 0.6105 39926TIP3 H276353 7.204 10.748 3.589 -1.8606 -0.5251 0.5218 39927TIP3 OH276354 4.081 7.625 8.843 0.0447 -0.3476 0.0950 39927TIP3 H176355 4.035 7.708 8.859 -0.0144 -0.4395 0.3999 39927TIP3 H276356 4.173 7.646 8.856 -0.0923 -0.7146 1.8356 39928TIP3 OH276357 0.766 2.770 10.612 0.2325 -0.3768 0.2864 39928TIP3 H176358 0.673 2.784 10.597 0.5485 2.0247 0.1560 39928TIP3 H276359 0.803 2.859 10.619 2.5541 -1.2476 0.0144 39929TIP3 OH276360 10.728 3.497 2.625 0.1089 0.8770 -0.7590 39929TIP3 H176361 10.819 3.503 2.656 -0.0317 -0.0053 -0.1654 39929TIP3 H276362 10.717 3.576 2.573 0.9191 1.4952 -0.0412 39930TIP3 OH276363 5.737 7.886 4.883 0.0173 -0.0998 -0.4647 39930TIP3 H176364 5.833 7.887 4.893 0.0755 -0.8372 -0.9140 39930TIP3 H276365 5.717 7.798 4.854 -0.7898 0.1100 -0.5551 39931TIP3 OH276366 1.218 1.549 10.466 0.3104 0.0726 -0.1172 39931TIP3 H176367 1.173 1.466 10.448 1.4076 -0.6475 0.3026 39931TIP3 H276368 1.296 1.523 10.515 0.3686 1.4302 0.5411 39932TIP3 OH276369 7.308 7.588 9.631 0.3680 -0.3212 0.1477 39932TIP3 H176370 7.394 7.580 9.591 0.1941 -0.2972 -0.2336 39932TIP3 H276371 7.261 7.508 9.605 0.0290 0.0041 -0.2567 39933TIP3 OH276372 6.946 4.074 11.431 -0.3307 0.4580 0.4849 39933TIP3 H176373 6.882 4.069 11.501 -0.2113 1.9673 0.7305 39933TIP3 H276374 6.900 4.042 11.353 -0.5373 -0.9769 1.1693 39934TIP3 OH276375 4.167 1.995 9.679 0.2771 0.3760 0.3514 39934TIP3 H176376 4.089 1.999 9.735 -1.1926 -0.0500 -1.5519 39934TIP3 H276377 4.208 2.081 9.688 0.1793 0.2621 2.1611 39935TIP3 OH276378 0.821 1.467 2.275 -0.4981 0.1587 0.1078 39935TIP3 H176379 0.780 1.391 2.316 -0.8498 0.0211 -0.4800 39935TIP3 H276380 0.911 1.465 2.305 -1.3892 1.8102 3.3845 39936TIP3 OH276381 5.439 2.436 13.129 -0.1131 0.1556 0.1372 39936TIP3 H176382 5.505 2.496 13.163 0.5506 -0.1140 -0.6379 39936TIP3 H276383 5.356 2.476 13.152 0.3235 0.9146 0.4229 39937TIP3 OH276384 5.749 6.852 12.545 -0.5671 0.9468 0.4212 39937TIP3 H176385 5.690 6.928 12.538 0.7362 1.9248 -0.3114 39937TIP3 H276386 5.723 6.810 12.627 -2.0662 1.5163 0.2821 39938TIP3 OH276387 5.535 10.291 0.962 0.7709 -0.0449 -0.3933 39938TIP3 H176388 5.557 10.301 1.055 -0.9608 -2.2062 0.3538 39938TIP3 H276389 5.517 10.197 0.952 -0.9675 0.4302 -2.4548 39939TIP3 OH276390 9.005 11.655 10.160 -0.3333 -1.1788 0.1492 39939TIP3 H176391 8.959 11.573 10.142 -2.6680 -0.0581 0.6441 39939TIP3 H276392 8.950 11.723 10.120 1.5978 0.1694 -0.3518 39940TIP3 OH276393 5.682 1.541 0.237 0.0624 0.4506 0.3351 39940TIP3 H176394 5.631 1.609 0.281 -0.9783 -0.6891 0.9624 39940TIP3 H276395 5.719 1.584 0.160 0.4559 2.0344 1.3570 39941TIP3 OH276396 0.617 7.317 12.421 0.1024 0.3703 0.4439 39941TIP3 H176397 0.601 7.400 12.466 -2.5289 -0.4566 1.2322 39941TIP3 H276398 0.617 7.340 12.328 -0.6921 1.2583 0.6425 39942TIP3 OH276399 7.743 11.300 10.312 0.3404 0.3634 -0.1100 39942TIP3 H176400 7.648 11.300 10.297 0.4147 0.7018 -0.6011 39942TIP3 H276401 7.772 11.214 10.282 0.3077 0.5848 -0.8165 39943TIP3 OH276402 2.866 10.548 11.357 0.1040 0.2070 0.0884 39943TIP3 H176403 2.821 10.536 11.273 1.4837 -0.7168 -0.5574 39943TIP3 H276404 2.932 10.479 11.359 0.5796 0.6614 1.6313 39944TIP3 OH276405 0.248 8.254 8.653 0.1847 -0.5509 -0.2572 39944TIP3 H176406 0.318 8.280 8.594 0.7411 -1.8944 -0.2082 39944TIP3 H276407 0.207 8.337 8.679 1.7896 0.2641 -0.2230 39945TIP3 OH276408 9.755 1.600 1.326 -0.3394 0.4846 -0.0593 39945TIP3 H176409 9.694 1.620 1.397 -2.0376 1.6036 -1.7406 39945TIP3 H276410 9.835 1.648 1.349 -0.8396 0.7936 1.1111 39946TIP3 OH276411 2.080 2.495 12.698 -0.6045 0.0438 -0.3038 39946TIP3 H176412 1.999 2.539 12.674 -1.3601 -0.2811 1.4493 39946TIP3 H276413 2.148 2.561 12.685 -1.1423 0.3476 -1.7299 39947TIP3 OH276414 11.342 7.534 3.192 -0.0484 0.0152 0.7613 39947TIP3 H176415 11.268 7.499 3.142 0.0288 0.5231 0.2717 39947TIP3 H276416 11.322 7.627 3.201 1.0883 0.4079 -0.4193 39948TIP3 OH276417 0.933 4.338 12.555 0.6649 0.0989 -0.2261 39948TIP3 H176418 0.915 4.244 12.553 1.4513 -0.0796 0.4951 39948TIP3 H276419 1.025 4.344 12.582 0.8513 1.0552 -1.0542 39949TIP3 OH276420 1.760 11.463 10.840 0.2855 -0.6166 0.2199 39949TIP3 H176421 1.774 11.461 10.935 -1.7971 -0.6078 0.5923 39949TIP3 H276422 1.808 11.540 10.810 1.9171 -1.2596 1.0614 39950TIP3 OH276423 2.079 2.471 3.373 -0.2074 -0.1964 -0.1045 39950TIP3 H176424 2.161 2.463 3.422 0.4966 2.2784 -0.7053 39950TIP3 H276425 2.038 2.551 3.408 -1.8963 -0.8415 -0.5051 39951TIP3 OH276426 3.320 1.961 2.439 0.3781 -0.5753 0.2932 39951TIP3 H176427 3.265 1.883 2.440 1.1277 -1.1329 -0.4406 39951TIP3 H276428 3.268 2.027 2.485 -0.0014 -1.6744 1.5182 39952TIP3 OH276429 11.472 0.771 1.996 0.0827 -0.0554 0.0923 39952TIP3 H176430 11.523 0.693 1.976 -1.4176 -1.2672 0.8283 39952TIP3 H276431 11.381 0.748 1.976 -0.9768 0.0673 3.9444 39953TIP3 OH276432 7.911 11.134 9.900 0.5188 0.0198 0.4331 39953TIP3 H176433 7.943 11.047 9.878 0.6012 -0.0020 0.6454 39953TIP3 H276434 7.908 11.180 9.816 -0.5649 -0.5280 0.1612 39954TIP3 OH276435 5.398 2.638 0.192 -0.2267 -0.2485 -0.2727 39954TIP3 H176436 5.487 2.606 0.177 -0.5187 -0.6482 -1.3104 39954TIP3 H276437 5.401 2.731 0.168 0.3720 0.2635 1.6926 39955TIP3 OH276438 4.281 11.275 10.594 0.4167 -0.2452 -0.1654 39955TIP3 H176439 4.344 11.344 10.573 0.0259 0.1108 -0.1685 39955TIP3 H276440 4.272 11.226 10.512 0.0949 0.1817 -0.3853 39956TIP3 OH276441 1.342 0.226 9.582 0.0608 -0.3147 0.1556 39956TIP3 H176442 1.361 0.313 9.545 2.8958 -1.1672 -0.6149 39956TIP3 H276443 1.318 0.173 9.507 -0.9641 -0.4084 0.5333 39957TIP3 OH276444 7.413 10.580 12.717 -0.0242 -0.1738 0.5618 39957TIP3 H176445 7.487 10.591 12.657 -1.2039 0.4308 -0.8341 39957TIP3 H276446 7.338 10.566 12.660 -1.0626 -0.3809 1.9453 39958TIP3 OH276447 6.274 0.802 2.548 0.1133 -0.4170 0.0438 39958TIP3 H176448 6.357 0.765 2.518 -0.2545 -2.2290 1.1158 39958TIP3 H276449 6.220 0.806 2.470 0.9352 0.0339 -0.5160 39959TIP3 OH276450 9.743 9.933 9.446 -0.7152 0.3026 0.3120 39959TIP3 H176451 9.723 9.874 9.519 0.3108 1.3795 1.5212 39959TIP3 H276452 9.839 9.934 9.442 -0.7288 1.6210 0.1013 39960TIP3 OH276453 2.304 7.343 11.272 0.9390 0.7095 -0.0647 39960TIP3 H176454 2.336 7.348 11.182 -1.9814 0.4022 -1.2584 39960TIP3 H276455 2.274 7.431 11.293 1.8199 0.8352 0.7218 39961TIP3 OH276456 11.539 4.088 0.959 0.1571 -0.0758 0.4343 39961TIP3 H176457 11.491 4.006 0.943 -0.5328 0.2995 0.5403 39961TIP3 H276458 11.472 4.149 0.991 -0.1234 1.6543 -3.0043 39962TIP3 OH276459 0.659 2.184 11.281 -0.3746 -0.2924 0.8867 39962TIP3 H176460 0.724 2.252 11.302 -0.8995 0.3028 0.6274 39962TIP3 H276461 0.582 2.210 11.331 -0.8865 -0.1579 0.0452 39963TIP3 OH276462 2.770 6.121 5.083 -0.1071 -0.0171 0.0837 39963TIP3 H176463 2.679 6.098 5.099 -0.2900 1.0570 0.7016 39963TIP3 H276464 2.820 6.063 5.141 -0.3540 -0.9256 -0.5939 39964TIP3 OH276465 8.243 7.999 11.423 -0.1165 -0.1698 0.1926 39964TIP3 H176466 8.320 7.949 11.451 0.4050 -0.8267 -2.2414 39964TIP3 H276467 8.278 8.063 11.361 -1.2413 1.1095 0.8360 39965TIP3 OH276468 9.224 5.835 12.714 0.2246 0.4654 0.4671 39965TIP3 H176469 9.256 5.830 12.624 0.9590 1.8326 0.6295 39965TIP3 H276470 9.298 5.871 12.764 -0.1166 -0.4108 1.6503 39966TIP3 OH276471 4.527 5.692 9.976 -0.6947 -0.8539 -0.2558 39966TIP3 H176472 4.614 5.720 9.945 -1.0897 -1.7804 -2.4488 39966TIP3 H276473 4.466 5.740 9.920 -1.5584 -0.9876 0.5617 39967TIP3 OH276474 4.508 2.787 2.375 0.5626 -0.9805 -0.2763 39967TIP3 H176475 4.559 2.775 2.456 0.2026 -1.5521 -0.1285 39967TIP3 H276476 4.550 2.729 2.312 0.4398 -1.0284 -0.3136 39968TIP3 OH276477 0.434 1.243 11.906 -0.0198 -0.8439 0.5317 39968TIP3 H176478 0.352 1.251 11.857 0.0860 -0.5879 0.3973 39968TIP3 H276479 0.497 1.208 11.843 0.1758 -0.2948 0.4241 39969TIP3 OH276480 0.655 7.901 -0.003 -0.0496 -0.4962 0.3861 39969TIP3 H176481 0.564 7.896 0.027 0.1856 0.5250 1.3036 39969TIP3 H276482 0.694 7.818 0.022 -0.9068 -1.2281 -0.6376 39970TIP3 OH276483 5.374 6.536 1.563 -0.0644 -0.8845 -0.2201 39970TIP3 H176484 5.335 6.472 1.623 1.5833 -1.3498 0.4115 39970TIP3 H276485 5.395 6.611 1.619 1.6465 -1.3924 -0.1392 39971TIP3 OH276486 1.934 11.563 12.398 0.2320 0.5056 -0.2068 39971TIP3 H176487 1.903 11.563 12.307 -0.4124 -0.2144 0.0061 39971TIP3 H276488 1.855 11.551 12.450 0.6360 0.6346 0.4457 39972TIP3 OH276489 3.402 4.687 4.337 0.5901 0.5242 -0.4919 39972TIP3 H176490 3.384 4.765 4.389 -2.7699 0.1788 -0.9208 39972TIP3 H276491 3.433 4.720 4.252 0.8540 1.2897 -0.1012 39973TIP3 OH276492 10.770 6.386 2.362 -0.6975 0.5799 0.3838 39973TIP3 H176493 10.862 6.385 2.337 -0.1717 -0.6318 2.1617 39973TIP3 H276494 10.726 6.432 2.291 1.0117 -0.4498 -1.4257 39974TIP3 OH276495 9.134 5.224 2.409 -0.6039 -0.6660 0.0511 39974TIP3 H176496 9.102 5.202 2.321 -0.4601 -2.9540 0.5007 39974TIP3 H276497 9.206 5.162 2.424 -0.7699 -0.4624 1.8666 39975TIP3 OH276498 10.702 7.005 2.985 -0.2155 0.6797 -0.1472 39975TIP3 H176499 10.633 7.059 3.024 -0.4274 -0.2278 0.7714 39975TIP3 H276500 10.656 6.930 2.949 0.3543 -0.5881 1.6059 39976TIP3 OH276501 1.065 10.729 9.161 -0.5799 0.3818 -0.2255 39976TIP3 H176502 1.099 10.815 9.183 -1.8662 1.6304 -2.7431 39976TIP3 H276503 1.144 10.676 9.143 0.2471 0.7278 2.0197 39977TIP3 OH276504 7.085 3.806 8.847 -0.5837 0.3447 -0.0092 39977TIP3 H176505 7.005 3.857 8.861 -0.9491 0.4271 -2.1519 39977TIP3 H276506 7.084 3.784 8.754 1.6948 0.0032 -0.0088 39978TIP3 OH276507 9.453 0.852 9.877 -0.1561 -0.1857 0.3952 39978TIP3 H176508 9.359 0.865 9.892 0.1636 0.7935 1.8274 39978TIP3 H276509 9.482 0.801 9.954 0.8040 1.1667 0.9649 39979TIP3 OH276510 8.351 9.836 1.137 0.1350 -0.0971 -0.3411 39979TIP3 H176511 8.266 9.870 1.106 -0.7810 -0.3846 1.6873 39979TIP3 H276512 8.397 9.913 1.169 1.3198 0.2883 -2.7490 39980TIP3 OH276513 8.183 0.310 0.262 -0.6103 0.4700 0.4203 39980TIP3 H176514 8.185 0.214 0.261 1.0963 0.3667 -3.3673 39980TIP3 H276515 8.100 0.332 0.220 -0.2831 0.5893 -0.1717 39981TIP3 OH276516 5.357 5.449 9.512 0.8635 0.0229 -0.2811 39981TIP3 H176517 5.355 5.528 9.566 -0.2937 -1.1367 1.4822 39981TIP3 H276518 5.275 5.452 9.462 0.8201 -0.0470 -0.2146 39982TIP3 OH276519 2.080 1.510 10.554 0.0819 -0.5277 -0.6687 39982TIP3 H176520 2.115 1.479 10.471 0.4851 0.2351 -0.7921 39982TIP3 H276521 2.132 1.587 10.575 0.5281 -1.1634 0.6885 39983TIP3 OH276522 0.820 10.152 2.292 -0.2044 0.8148 -1.1689 39983TIP3 H176523 0.866 10.077 2.253 0.8728 -0.4877 2.2636 39983TIP3 H276524 0.883 10.224 2.286 -0.8357 1.2514 -3.5153 39984TIP3 OH276525 1.373 11.297 1.271 -0.0147 0.1953 -0.2759 39984TIP3 H176526 1.413 11.246 1.341 -0.1694 0.6206 0.1237 39984TIP3 H276527 1.401 11.387 1.287 -1.8947 0.6727 0.5768 39985TIP3 OH276528 5.674 8.538 12.717 -0.2175 1.0249 0.6695 39985TIP3 H176529 5.637 8.597 12.652 -0.1212 1.1214 0.7015 39985TIP3 H276530 5.683 8.592 12.795 0.0879 1.0333 0.6307 39986TIP3 OH276531 5.428 6.844 11.132 0.3979 0.0756 -0.3398 39986TIP3 H176532 5.343 6.847 11.090 -0.4396 -0.1927 1.2458 39986TIP3 H276533 5.434 6.755 11.169 2.8461 -1.1448 -3.2633 39987TIP3 OH276534 2.908 1.080 0.999 -0.0068 0.9809 0.0572 39987TIP3 H176535 2.989 1.029 1.003 -0.1734 0.7675 1.0260 39987TIP3 H276536 2.914 1.129 0.917 0.0991 -0.6825 -0.9938 39988TIP3 OH276537 0.027 8.041 0.774 -0.0360 -0.3990 -0.6902 39988TIP3 H176538 -0.035 8.107 0.743 0.5733 0.1761 -0.7102 39988TIP3 H276539 0.108 8.060 0.726 1.4282 1.4604 2.2199 39989TIP3 OH276540 3.079 2.149 11.188 0.2568 0.5173 -0.0189 39989TIP3 H176541 3.088 2.210 11.260 -1.3018 1.2489 -0.4116 39989TIP3 H276542 3.035 2.199 11.119 0.2754 -0.6184 -0.8879 39990TIP3 OH276543 3.283 9.388 4.533 0.4825 0.6000 0.8727 39990TIP3 H176544 3.226 9.462 4.514 2.7109 2.0512 -0.7864 39990TIP3 H276545 3.256 9.321 4.470 1.8187 2.0562 -1.4455 39991TIP3 OH276546 10.210 7.634 12.348 0.2388 -0.0745 -0.7292 39991TIP3 H176547 10.117 7.615 12.360 -0.0879 0.9864 -1.5013 39991TIP3 H276548 10.217 7.729 12.355 1.2963 -0.1533 -0.5137 39992TIP3 OH276549 7.869 0.409 4.314 0.8404 -1.0262 -0.1527 39992TIP3 H176550 7.860 0.325 4.267 1.1764 -0.9767 -0.3113 39992TIP3 H276551 7.897 0.384 4.402 -0.7777 -1.1826 0.3532 39993TIP3 OH276552 8.454 6.874 12.152 -0.0657 -0.4576 -0.2351 39993TIP3 H176553 8.511 6.809 12.109 -1.4856 -1.8934 -0.0627 39993TIP3 H276554 8.365 6.843 12.134 -0.7579 0.0253 1.9948 39994TIP3 OH276555 6.206 7.417 3.068 0.0417 -0.4322 0.5925 39994TIP3 H176556 6.293 7.380 3.082 0.0625 -0.8814 -0.5780 39994TIP3 H276557 6.176 7.443 3.155 0.8648 -1.3495 1.1654 39995TIP3 OH276558 0.815 4.694 11.569 -0.1742 0.2024 0.7694 39995TIP3 H176559 0.874 4.630 11.528 1.0272 0.8012 1.5117 39995TIP3 H276560 0.797 4.757 11.500 -0.8988 -0.5974 0.1994 39996TIP3 OH276561 5.925 0.458 4.693 0.1740 -0.2274 -0.4298 39996TIP3 H176562 5.920 0.416 4.779 2.7790 -0.3718 -0.2415 39996TIP3 H276563 5.886 0.544 4.705 -0.5800 -0.6917 0.5608 39997TIP3 OH276564 6.458 10.661 9.851 -0.3819 -0.2554 -0.5133 39997TIP3 H176565 6.388 10.654 9.786 -1.0439 0.8376 0.0531 39997TIP3 H276566 6.423 10.619 9.929 -1.5374 2.5481 0.6174 39998TIP3 OH276567 5.384 0.883 3.127 -0.7895 0.7515 0.0913 39998TIP3 H176568 5.446 0.817 3.158 -1.7204 -0.1101 0.1633 39998TIP3 H276569 5.436 0.939 3.068 -0.3543 -1.0172 -1.2773 39999TIP3 OH276570 8.868 6.272 9.415 -0.3801 0.3066 0.5791 39999TIP3 H176571 8.915 6.294 9.335 -0.2226 0.1009 0.6133 39999TIP3 H276572 8.802 6.208 9.388 -2.3013 2.3906 0.0743 40000TIP3 OH276573 0.655 10.054 0.448 -0.2793 -0.2736 0.4341 40000TIP3 H176574 0.655 10.146 0.422 -2.2052 -0.2786 0.2447 40000TIP3 H276575 0.720 10.013 0.391 -0.5000 0.7086 -0.5725 40001TIP3 OH276576 2.773 11.559 9.100 -0.4114 -0.4831 0.7202 40001TIP3 H176577 2.765 11.603 9.016 -2.2253 0.4530 1.3425 40001TIP3 H276578 2.802 11.470 9.078 1.3113 0.3569 -0.6901 40002TIP3 OH276579 11.160 10.709 9.470 -0.2435 -0.4128 -0.5229 40002TIP3 H176580 11.234 10.652 9.491 0.1795 -0.2688 -1.5447 40002TIP3 H276581 11.184 10.794 9.506 0.4215 -0.1944 -1.4362 40003TIP3 OH276582 0.333 1.632 2.760 0.4800 -0.5515 0.0762 40003TIP3 H176583 0.306 1.601 2.846 1.2168 -1.1270 0.1108 40003TIP3 H276584 0.392 1.564 2.728 1.6091 0.5103 -0.1313 40004TIP3 OH276585 8.115 2.377 12.099 0.4253 -0.7648 0.5062 40004TIP3 H176586 8.173 2.317 12.051 0.4517 0.0659 -0.5410 40004TIP3 H276587 8.099 2.449 12.038 1.4867 0.9898 2.1873 40005TIP3 OH276588 9.316 3.550 3.230 -0.2022 -0.2759 0.2375 40005TIP3 H176589 9.387 3.548 3.166 0.0923 -2.8185 0.5188 40005TIP3 H276590 9.331 3.629 3.281 0.7377 0.7360 -1.5068 40006TIP3 OH276591 6.172 8.229 11.678 0.3432 -0.1349 -0.1764 40006TIP3 H176592 6.198 8.149 11.631 1.6932 0.2478 -0.1409 40006TIP3 H276593 6.250 8.284 11.675 0.1814 0.2696 1.7189 40007TIP3 OH276594 4.518 8.724 10.453 -0.2363 0.5488 0.4274 40007TIP3 H176595 4.524 8.813 10.421 -0.9288 0.2397 -0.6121 40007TIP3 H276596 4.427 8.715 10.483 -0.1581 0.2118 0.5794 40008TIP3 OH276597 11.188 1.751 3.214 0.7106 -0.0334 0.3276 40008TIP3 H176598 11.188 1.668 3.167 -0.9225 -0.4994 1.0929 40008TIP3 H276599 11.255 1.740 3.282 0.0878 -0.9598 0.8100 40009TIP3 OH276600 6.757 1.381 3.253 -0.2245 0.4719 0.0390 40009TIP3 H176601 6.743 1.469 3.217 -0.7059 0.2189 -0.4253 40009TIP3 H276602 6.739 1.390 3.346 -0.7905 0.7637 -0.0918 40010TIP3 OH276603 7.055 11.399 2.733 0.4219 -0.2782 -0.2283 40010TIP3 H176604 7.004 11.375 2.656 1.0739 -0.3875 -0.6347 40010TIP3 H276605 7.010 11.475 2.769 -0.0941 -0.4499 -0.5076 40011TIP3 OH276606 6.865 3.904 0.431 0.1095 0.0035 -0.4482 40011TIP3 H176607 6.843 3.896 0.524 -0.7281 1.2680 -0.5124 40011TIP3 H276608 6.832 3.990 0.406 -0.5813 -0.7245 -2.1816 40012TIP3 OH276609 4.576 6.149 9.785 0.3218 0.4865 -0.5136 40012TIP3 H176610 4.574 6.133 9.691 2.7469 0.1777 -0.5593 40012TIP3 H276611 4.582 6.244 9.793 -0.6650 0.5733 -0.6068 40013TIP3 OH276612 4.135 9.624 1.985 -0.3890 0.1073 -0.0932 40013TIP3 H176613 4.099 9.641 1.898 -0.0417 1.1163 -0.0512 40013TIP3 H276614 4.089 9.545 2.014 -1.1287 0.2388 -0.8387 40014TIP3 OH276615 6.261 6.234 1.305 0.7353 -0.5105 0.4376 40014TIP3 H176616 6.209 6.207 1.381 -0.5201 0.9749 0.1602 40014TIP3 H276617 6.218 6.192 1.231 1.3476 -1.1376 0.4281 40015TIP3 OH276618 4.693 10.838 4.218 0.2687 -0.6623 0.4440 40015TIP3 H176619 4.674 10.920 4.264 0.1856 -0.3865 -0.0744 40015TIP3 H276620 4.608 10.808 4.186 0.4270 -0.4377 -0.2072 40016TIP3 OH276621 3.915 11.070 0.200 -0.2233 -0.2894 0.2054 40016TIP3 H176622 3.854 11.143 0.208 0.9463 0.6256 1.2456 40016TIP3 H276623 3.975 11.097 0.130 -0.2057 -0.5504 0.1224 40017TIP3 OH276624 2.395 2.356 3.899 -0.5722 0.2297 -0.3183 40017TIP3 H176625 2.399 2.339 3.993 0.0441 0.5297 -0.2807 40017TIP3 H276626 2.403 2.452 3.891 1.3720 0.0910 -0.7359 40018TIP3 OH276627 7.756 10.103 10.193 -0.9869 -0.0808 0.1377 40018TIP3 H176628 7.713 10.161 10.131 0.3989 0.3288 -0.4844 40018TIP3 H276629 7.691 10.035 10.212 -1.3753 -0.3590 -1.9509 40019TIP3 OH276630 9.729 10.975 0.108 0.3315 -0.2039 -0.3599 40019TIP3 H176631 9.801 10.917 0.081 1.7560 1.0976 0.4444 40019TIP3 H276632 9.703 11.020 0.028 0.8547 -0.2502 -0.5636 40020TIP3 OH276633 5.461 6.803 10.302 0.6105 -0.6734 0.1803 40020TIP3 H176634 5.467 6.708 10.311 1.0920 -0.7444 -0.7318 40020TIP3 H276635 5.549 6.835 10.322 0.4956 -0.4442 0.3155 40021TIP3 OH276636 9.641 7.999 10.717 -0.1566 -0.5208 0.6462 40021TIP3 H176637 9.581 7.925 10.715 1.0802 -1.6055 1.9480 40021TIP3 H276638 9.608 8.054 10.788 0.1457 -0.8924 1.0730 40022TIP3 OH276639 2.596 11.657 12.049 0.1529 0.1948 -0.2411 40022TIP3 H176640 2.521 11.713 12.071 -0.0120 -1.1869 3.3362 40022TIP3 H276641 2.622 11.619 12.132 1.0779 -4.0729 -2.2397 40023TIP3 OH276642 8.657 2.579 3.470 -0.2584 0.0184 -0.4316 40023TIP3 H176643 8.710 2.511 3.510 -0.3214 -0.5107 -1.2371 40023TIP3 H276644 8.570 2.540 3.461 -0.5361 0.5317 -0.0428 40024TIP3 OH276645 4.306 9.546 4.822 -0.2283 0.2198 0.2389 40024TIP3 H176646 4.399 9.529 4.836 -0.4586 -1.9666 -0.5456 40024TIP3 H276647 4.268 9.550 4.910 0.2632 -1.0590 0.5166 40025TIP3 OH276648 0.364 5.481 12.311 0.2426 -0.0764 0.4333 40025TIP3 H176649 0.273 5.490 12.280 0.4030 0.0686 -0.0143 40025TIP3 H276650 0.410 5.443 12.236 0.2091 -1.8093 1.2479 40026TIP3 OH276651 7.244 6.755 2.186 0.2862 -0.2939 -0.5634 40026TIP3 H176652 7.207 6.705 2.113 0.0717 -1.2325 0.1722 40026TIP3 H276653 7.254 6.844 2.152 -2.4908 -0.0106 -0.8800 40027TIP3 OH276654 2.703 7.506 2.362 -0.6237 -0.5533 0.4248 40027TIP3 H176655 2.672 7.555 2.286 0.1917 0.1583 0.5331 40027TIP3 H276656 2.666 7.554 2.437 1.4615 0.9043 0.6016 40028TIP3 OH276657 3.011 3.774 9.902 0.0990 0.5283 -0.0989 40028TIP3 H176658 2.973 3.844 9.850 -0.3939 -0.4570 -1.0993 40028TIP3 H276659 2.981 3.792 9.992 -0.1026 1.5272 -0.3573 40029TIP3 OH276660 7.623 4.654 0.960 0.0882 -0.2391 0.2198 40029TIP3 H176661 7.634 4.620 1.049 1.0916 -0.4617 0.0296 40029TIP3 H276662 7.599 4.745 0.972 -0.3436 -0.4121 0.7239 40030TIP3 OH276663 5.854 10.712 13.037 -0.6332 0.2993 0.1573 40030TIP3 H176664 5.829 10.725 13.129 -2.0814 0.3459 -0.2212 40030TIP3 H276665 5.795 10.770 12.988 -0.8316 -0.7541 -0.8990 40031TIP3 OH276666 6.953 8.587 9.145 -0.4433 -0.4857 0.0399 40031TIP3 H176667 7.016 8.548 9.205 0.7854 0.8326 -0.3373 40031TIP3 H276668 6.951 8.527 9.070 -0.8888 -1.3782 0.7492 40032TIP3 OH276669 6.093 10.304 10.084 0.5235 0.1363 -0.9219 40032TIP3 H176670 6.146 10.381 10.102 0.4853 0.1016 -0.6593 40032TIP3 H276671 6.067 10.314 9.993 -2.8627 2.4982 0.1353 40033TIP3 OH276672 10.673 9.021 1.978 0.1569 0.1705 -0.1981 40033TIP3 H176673 10.698 8.979 2.061 -0.2202 -0.2481 -0.2938 40033TIP3 H276674 10.689 8.954 1.911 -1.6852 -0.3181 -0.2108 40034TIP3 OH276675 6.746 9.717 2.189 0.3679 0.4836 0.4174 40034TIP3 H176676 6.785 9.735 2.103 -1.2359 -0.6996 -0.6269 40034TIP3 H276677 6.750 9.622 2.198 1.3285 0.6492 2.0972 40035TIP3 OH276678 6.628 2.189 1.587 -0.1451 0.0301 -0.2466 40035TIP3 H176679 6.571 2.226 1.654 -0.2602 -0.3617 -0.1312 40035TIP3 H276680 6.645 2.099 1.615 -1.4643 -0.6559 -1.5387 40036TIP3 OH276681 10.298 8.701 11.820 -0.2154 -0.0265 -0.0064 40036TIP3 H176682 10.314 8.728 11.910 0.3873 -1.2524 0.2712 40036TIP3 H276683 10.348 8.762 11.767 0.4226 -0.0574 0.5539 40037TIP3 OH276684 8.833 0.577 0.849 -0.2371 0.1844 0.0999 40037TIP3 H176685 8.745 0.540 0.857 0.5412 -1.8820 -0.4333 40037TIP3 H276686 8.892 0.503 0.858 1.5962 1.7679 2.3963 40038TIP3 OH276687 3.545 1.252 2.076 -0.2992 0.2477 0.1783 40038TIP3 H176688 3.548 1.311 2.152 -0.7798 -0.7008 0.9656 40038TIP3 H276689 3.541 1.310 2.000 1.5313 1.2342 0.7838 40039TIP3 OH276690 7.447 10.236 11.347 0.0766 -0.1403 -0.1801 40039TIP3 H176691 7.410 10.174 11.410 -0.8019 1.7302 1.2790 40039TIP3 H276692 7.372 10.292 11.323 0.9948 0.8626 -0.7882 40040TIP3 OH276693 4.229 0.254 13.153 0.2291 -0.0107 -0.3201 40040TIP3 H176694 4.280 0.310 13.093 1.4054 0.0564 0.7090 40040TIP3 H276695 4.163 0.214 13.097 -0.5311 2.2361 -1.1577 40041TIP3 OH276696 0.824 8.828 0.315 0.0681 0.3140 0.0271 40041TIP3 H176697 0.833 8.906 0.371 0.7681 -0.1173 0.5388 40041TIP3 H276698 0.909 8.785 0.321 -0.6066 -1.0121 0.5434 40042TIP3 OH276699 7.022 9.364 1.997 -0.4306 0.0559 0.0102 40042TIP3 H176700 6.974 9.439 2.032 -2.0634 -1.0441 0.1831 40042TIP3 H276701 7.112 9.376 2.030 -0.8704 1.4451 0.7702 40043TIP3 OH276702 1.924 5.793 3.014 -0.3603 0.1735 0.5930 40043TIP3 H176703 1.852 5.851 3.035 -2.2804 -1.3126 -1.3893 40043TIP3 H276704 1.926 5.791 2.918 0.1121 -2.3452 0.5835 40044TIP3 OH276705 5.583 11.476 2.258 0.0468 0.7800 0.1523 40044TIP3 H176706 5.672 11.487 2.223 0.5120 -1.7395 0.3944 40044TIP3 H276707 5.578 11.540 2.330 2.4197 -0.3002 1.4186 40045TIP3 OH276708 9.657 10.367 10.645 -1.0203 -0.4101 -0.7154 40045TIP3 H176709 9.730 10.401 10.697 -0.9740 -0.2249 -0.9020 40045TIP3 H276710 9.579 10.391 10.695 -0.8923 -2.1178 0.3718 40046TIP3 OH276711 8.719 10.863 11.606 -0.3136 -0.2271 -0.5301 40046TIP3 H176712 8.679 10.937 11.652 -0.5656 -0.4261 -0.4213 40046TIP3 H276713 8.813 10.878 11.613 -0.2295 -1.3786 2.0105 40047TIP3 OH276714 6.736 8.910 11.039 -0.7656 0.0677 -0.0444 40047TIP3 H176715 6.654 8.928 11.084 -0.8960 -1.2701 0.2851 40047TIP3 H276716 6.803 8.951 11.094 -1.2444 1.8702 -0.7331 40048TIP3 OH276717 1.148 9.323 10.099 -0.4686 -0.1647 0.5499 40048TIP3 H176718 1.124 9.309 10.008 -1.6497 -0.0330 0.8236 40048TIP3 H276719 1.116 9.244 10.144 1.9679 -1.2356 0.5657 40049TIP3 OH276720 7.419 6.307 0.184 0.1511 -0.1985 -0.5223 40049TIP3 H176721 7.364 6.263 0.120 -0.0752 -0.3706 -0.2152 40049TIP3 H276722 7.491 6.344 0.133 -0.7043 0.7871 -1.0642 40050TIP3 OH276723 8.612 0.347 12.909 0.1751 -1.2157 0.4515 40050TIP3 H176724 8.647 0.308 12.989 -1.2066 -1.0036 1.1859 40050TIP3 H276725 8.518 0.355 12.925 0.3119 2.0042 0.1751 40051TIP3 OH276726 6.593 0.259 11.754 -0.2790 -0.1532 -0.3389 40051TIP3 H176727 6.500 0.267 11.772 -0.7019 -2.4920 -1.1662 40051TIP3 H276728 6.636 0.296 11.831 -1.8665 1.1045 -0.0220 40052TIP3 OH276729 9.448 10.350 0.319 0.2017 0.1037 -0.6071 40052TIP3 H176730 9.475 10.329 0.408 1.4017 -0.1626 -1.0116 40052TIP3 H276731 9.394 10.276 0.292 -0.8369 0.5560 0.1580 40053TIP3 OH276732 1.111 4.635 0.088 -0.7034 -0.2597 0.2670 40053TIP3 H176733 1.056 4.633 0.009 0.1850 -0.8562 -0.3582 40053TIP3 H276734 1.057 4.678 0.154 -2.3529 -1.8641 0.0195 40054TIP3 OH276735 2.390 7.987 10.990 0.0862 0.0017 0.8963 40054TIP3 H176736 2.394 8.008 11.083 -0.6418 1.7266 0.5809 40054TIP3 H276737 2.470 8.025 10.954 0.1207 -0.2174 0.7413 40055TIP3 OH276738 11.377 2.541 2.074 -0.6831 0.1644 -0.0935 40055TIP3 H176739 11.456 2.557 2.022 -0.5298 -0.0338 0.0828 40055TIP3 H276740 11.351 2.628 2.105 -1.0398 0.3584 -0.8800 40056TIP3 OH276741 10.371 9.289 9.177 0.1135 0.3584 -0.4597 40056TIP3 H176742 10.280 9.270 9.155 -0.2284 1.5824 -0.1881 40056TIP3 H276743 10.400 9.212 9.225 -0.8712 0.0707 -0.2899 40057TIP3 OH276744 5.338 7.918 9.529 -0.0867 0.0189 -0.7457 40057TIP3 H176745 5.288 7.840 9.506 -1.0918 0.5694 -0.4512 40057TIP3 H276746 5.399 7.929 9.456 -0.2542 -0.7668 -1.0141 40058TIP3 OH276747 9.768 0.757 11.135 -0.2065 0.3789 -0.0024 40058TIP3 H176748 9.750 0.739 11.043 0.6189 0.2911 -0.1537 40058TIP3 H276749 9.729 0.683 11.182 0.4018 -0.1849 -0.3736 40059TIP3 OH276750 11.545 6.305 3.784 0.3869 -0.1571 -0.0231 40059TIP3 H176751 11.487 6.233 3.762 2.5539 -1.6444 -1.3376 40059TIP3 H276752 11.545 6.361 3.706 0.7484 -0.2156 -0.0696 40060TIP3 OH276753 10.306 5.468 3.315 -0.1185 -0.3473 0.0021 40060TIP3 H176754 10.311 5.456 3.220 2.3762 -0.0439 0.0426 40060TIP3 H276755 10.260 5.390 3.346 0.6594 -1.3686 -1.2993 40061TIP3 OH276756 4.094 4.825 9.602 0.1907 0.4213 -0.3408 40061TIP3 H176757 4.054 4.893 9.548 0.6464 0.1044 -1.0936 40061TIP3 H276758 4.089 4.746 9.548 0.6356 0.0936 0.0918 40062TIP3 OH276759 3.804 10.867 12.102 -0.7923 -0.4032 -0.3210 40062TIP3 H176760 3.732 10.829 12.154 -1.7759 1.2905 -0.3875 40062TIP3 H276761 3.854 10.919 12.165 -1.6505 1.1838 -0.8957 40063TIP3 OH276762 10.458 6.066 2.297 0.3873 0.0291 -0.4473 40063TIP3 H176763 10.551 6.091 2.300 0.2480 0.8056 -1.6970 40063TIP3 H276764 10.428 6.072 2.387 0.7471 3.0249 -0.4334 40064TIP3 OH276765 5.240 6.128 11.472 -0.2647 -0.0658 0.4051 40064TIP3 H176766 5.333 6.140 11.492 -0.5826 1.0193 1.3499 40064TIP3 H276767 5.239 6.084 11.387 1.1350 -1.7850 1.1980 40065TIP3 OH276768 4.772 0.657 2.740 -0.3600 0.3899 -0.0990 40065TIP3 H176769 4.818 0.618 2.814 0.0292 -1.4133 -1.2419 40065TIP3 H276770 4.830 0.728 2.711 0.5589 -0.3188 -0.0370 40066TIP3 OH276771 11.166 7.977 3.137 0.0818 -0.2882 -0.3938 40066TIP3 H176772 11.170 8.061 3.183 -1.3838 -0.2842 -0.2201 40066TIP3 H276773 11.133 7.915 3.203 4.2472 -1.8462 0.5356 40067TIP3 OH276774 7.136 2.918 2.990 0.2673 0.2966 0.5018 40067TIP3 H176775 7.132 2.873 3.074 -0.0536 -0.8502 -0.1097 40067TIP3 H276776 7.085 2.864 2.930 1.8034 0.2164 -0.8201 40068TIP3 OH276777 4.813 6.967 5.231 -0.0383 0.2116 0.3757 40068TIP3 H176778 4.720 6.955 5.248 -0.4864 0.8244 -1.4051 40068TIP3 H276779 4.831 7.058 5.254 -0.0661 0.3119 0.0136 40069TIP3 OH276780 5.138 6.864 5.274 0.1497 -0.3479 0.3626 40069TIP3 H176781 5.151 6.933 5.339 -0.3292 0.2953 -0.2092 40069TIP3 H276782 5.044 6.846 5.277 0.1650 -0.4850 0.0124 40070TIP3 OH276783 0.042 6.528 8.269 0.3307 0.0834 0.0700 40070TIP3 H176784 0.051 6.617 8.303 0.3550 0.0084 0.2594 40070TIP3 H276785 0.076 6.534 8.180 -0.4692 0.4601 -0.2205 40071TIP3 OH276786 9.629 9.273 3.871 -0.1820 0.0114 0.2800 40071TIP3 H176787 9.721 9.248 3.873 0.2153 0.9612 -2.2710 40071TIP3 H276788 9.606 9.275 3.778 -3.0192 -0.9094 0.8624 40072TIP3 OH276789 8.926 8.960 3.018 -0.0424 0.2537 0.2178 40072TIP3 H176790 8.864 9.010 2.965 -0.5247 0.9533 1.4037 40072TIP3 H276791 9.008 9.010 3.012 0.4984 -0.7529 -1.4746 40073TIP3 OH276792 3.230 1.498 12.712 -0.2686 0.0363 0.1289 40073TIP3 H176793 3.240 1.499 12.617 1.4086 -1.2639 0.2470 40073TIP3 H276794 3.296 1.560 12.743 -0.6635 0.2931 0.4589 40074TIP3 OH276795 9.411 6.289 9.958 -0.0198 -0.3595 -0.6680 40074TIP3 H176796 9.319 6.269 9.941 -1.0221 2.2592 1.0218 40074TIP3 H276797 9.429 6.364 9.901 1.1690 -0.9789 -1.1355 40075TIP3 OH276798 6.977 10.650 2.654 0.2587 -0.6391 -0.1600 40075TIP3 H176799 6.977 10.699 2.572 -1.5283 -0.6838 -0.2251 40075TIP3 H276800 6.954 10.715 2.721 0.1242 -0.9239 0.0743 40076TIP3 OH276801 1.168 5.880 0.866 -0.3010 0.2694 0.1070 40076TIP3 H176802 1.083 5.918 0.889 -0.7168 0.4296 -1.5246 40076TIP3 H276803 1.204 5.940 0.800 0.7994 -0.1238 0.3242 40077TIP3 OH276804 10.334 11.166 1.052 0.5369 -0.0308 -0.6201 40077TIP3 H176805 10.333 11.259 1.074 -0.2929 0.0959 -1.1305 40077TIP3 H276806 10.246 11.148 1.018 1.6477 -0.1979 -3.7971 40078TIP3 OH276807 4.970 1.592 0.056 -0.4169 0.2733 0.7704 40078TIP3 H176808 4.957 1.684 0.080 -0.9323 0.5204 -0.3935 40078TIP3 H276809 4.982 1.594 -0.039 -0.4599 -0.8661 0.7379 40079TIP3 OH276810 11.191 7.592 12.289 -0.4643 -0.1746 -0.5112 40079TIP3 H176811 11.231 7.527 12.230 -0.6432 -0.3310 -0.4617 40079TIP3 H276812 11.106 7.611 12.250 -1.7310 -2.2348 1.0599 40080TIP3 OH276813 11.194 9.414 3.070 -0.1832 0.3728 -0.1032 40080TIP3 H176814 11.102 9.392 3.054 -0.2317 -0.1146 0.7941 40080TIP3 H276815 11.207 9.398 3.164 0.8276 0.4020 -0.2230 40081TIP3 OH276816 7.070 10.663 9.321 -0.5615 -0.5252 0.1017 40081TIP3 H176817 7.151 10.701 9.287 -0.8623 0.0692 0.0302 40081TIP3 H276818 7.098 10.583 9.365 0.0319 -0.4634 -0.1495 40082TIP3 OH276819 3.632 1.323 0.821 0.1815 0.1379 -0.5859 40082TIP3 H176820 3.687 1.386 0.773 0.2980 0.4877 -0.0027 40082TIP3 H276821 3.578 1.378 0.878 -0.0089 -0.2718 -0.3762 40083TIP3 OH276822 6.069 2.547 9.797 0.3884 -0.0021 -0.0466 40083TIP3 H176823 6.139 2.500 9.842 1.1489 1.7320 0.6557 40083TIP3 H276824 6.113 2.596 9.728 -0.2694 0.3804 -0.1997 40084TIP3 OH276825 4.244 7.282 12.692 0.0637 -0.1798 -1.0318 40084TIP3 H176826 4.157 7.269 12.731 0.0627 -0.7761 -1.2187 40084TIP3 H276827 4.273 7.194 12.669 0.5541 0.0551 -1.3288 40085TIP3 OH276828 6.710 1.799 0.576 -0.4313 -0.5092 -0.3458 40085TIP3 H176829 6.633 1.835 0.621 0.0301 0.5204 -0.3383 40085TIP3 H276830 6.675 1.731 0.518 -1.4650 0.5266 -0.9791 40086TIP3 OH276831 5.494 4.265 9.707 0.3828 0.1648 0.0318 40086TIP3 H176832 5.432 4.336 9.722 1.7914 1.7039 -1.1475 40086TIP3 H276833 5.550 4.265 9.785 0.4355 0.4200 -0.0053 40087TIP3 OH276834 4.895 8.113 9.348 -0.8981 -0.2311 0.0202 40087TIP3 H176835 4.916 8.125 9.441 -0.7304 -0.7637 0.0571 40087TIP3 H276836 4.972 8.069 9.312 -1.3956 -0.9852 -0.1390 40088TIP3 OH276837 5.751 7.625 12.056 0.0280 0.3227 0.2381 40088TIP3 H176838 5.813 7.688 12.021 1.2566 -0.3739 1.0646 40088TIP3 H276839 5.688 7.678 12.106 2.5238 0.8109 3.1328 40089TIP3 OH276840 9.582 1.477 0.553 -0.5066 -0.5901 0.0570 40089TIP3 H176841 9.553 1.478 0.462 -1.8341 -0.6533 0.4671 40089TIP3 H276842 9.512 1.433 0.601 -0.6144 0.9260 1.3723 40090TIP3 OH276843 11.141 1.998 13.073 0.2836 0.2580 0.2903 40090TIP3 H176844 11.158 2.041 13.156 0.5189 0.8155 -0.0377 40090TIP3 H276845 11.193 1.918 13.076 -1.2550 -0.7678 1.4958 40091TIP3 OH276846 4.818 6.070 11.954 0.2720 -0.1360 0.7843 40091TIP3 H176847 4.725 6.088 11.938 0.3911 -0.7266 -0.7893 40091TIP3 H276848 4.818 6.000 12.020 -0.4927 -1.3128 -0.4039 40092TIP3 OH276849 1.738 2.350 0.357 0.2860 -0.0039 0.3731 40092TIP3 H176850 1.733 2.259 0.328 -1.8368 -0.8666 3.0481 40092TIP3 H276851 1.651 2.386 0.340 0.0159 0.4354 2.3964 40093TIP3 OH276852 4.939 4.102 11.359 0.1276 -0.2124 0.2690 40093TIP3 H176853 4.928 4.041 11.432 0.9637 1.7310 2.1201 40093TIP3 H276854 5.017 4.069 11.313 1.2314 0.0226 1.8857 40094TIP3 OH276855 6.429 3.656 8.677 0.2491 0.5231 -0.3125 40094TIP3 H176856 6.369 3.601 8.626 -0.2722 -0.1421 0.9866 40094TIP3 H276857 6.384 3.740 8.685 0.2987 0.6056 -0.8720 40095TIP3 OH276858 3.631 5.138 11.973 0.3068 0.4233 0.2219 40095TIP3 H176859 3.636 5.050 11.936 -3.2821 0.7616 -1.5388 40095TIP3 H276860 3.606 5.124 12.065 -2.1307 -0.5390 -0.4887 40096TIP3 OH276861 0.010 5.991 3.206 0.5048 -0.0453 0.1453 40096TIP3 H176862 0.097 6.030 3.217 -0.0277 1.1851 0.0785 40096TIP3 H276863 0.012 5.912 3.260 0.8817 1.2127 2.0246 40097TIP3 OH276864 9.871 4.388 8.059 0.3119 -0.0715 0.1210 40097TIP3 H176865 9.783 4.380 8.023 1.1700 -1.0064 -1.9420 40097TIP3 H276866 9.921 4.434 7.990 1.3267 0.9247 1.4654 40098TIP3 OH276867 10.124 10.452 10.926 0.5699 -0.1604 0.0213 40098TIP3 H176868 10.034 10.435 10.955 0.5892 -0.7202 -0.2390 40098TIP3 H276869 10.137 10.393 10.852 1.2272 -0.2267 0.1854 40099TIP3 OH276870 2.668 11.105 11.569 -0.3888 0.1598 -0.1340 40099TIP3 H176871 2.703 11.066 11.649 -2.3537 -0.0223 0.6911 40099TIP3 H276872 2.645 11.031 11.513 -1.8980 0.1439 0.4531 40100TIP3 OH276873 11.332 9.557 8.378 -0.2233 -0.1035 0.1212 40100TIP3 H176874 11.282 9.636 8.398 0.5395 0.1950 0.9130 40100TIP3 H276875 11.350 9.562 8.284 0.2227 0.9065 0.2473 40101TIP3 OH276876 8.689 0.230 13.146 -0.2323 -0.0374 -0.4430 40101TIP3 H176877 8.646 0.228 13.231 1.7262 -0.7488 0.5766 40101TIP3 H276878 8.651 0.156 13.099 -1.5229 0.5209 -0.3273 40102TIP3 OH276879 8.906 0.817 3.385 0.3298 0.5083 -0.1153 40102TIP3 H176880 8.977 0.880 3.377 0.6484 0.1927 0.1811 40102TIP3 H276881 8.833 0.857 3.338 0.7884 0.7088 -0.6720 40103TIP3 OH276882 8.648 4.097 1.090 0.0344 -0.1259 -0.3207 40103TIP3 H176883 8.578 4.061 1.034 -0.2324 0.2325 -0.2193 40103TIP3 H276884 8.602 4.148 1.156 0.3887 -0.0084 -0.1634 40104TIP3 OH276885 11.511 1.587 13.119 0.1801 -0.1109 -0.0507 40104TIP3 H176886 11.465 1.559 13.198 0.0840 -1.0119 -0.4128 40104TIP3 H276887 11.515 1.508 13.065 1.4943 0.1422 -0.3459 40105TIP3 OH276888 2.184 11.361 3.855 -0.9733 0.3549 0.2239 40105TIP3 H176889 2.157 11.424 3.921 0.9753 0.8829 0.5939 40105TIP3 H276890 2.278 11.347 3.872 -1.0349 -1.6036 -0.6973 40106TIP3 OH276891 10.722 10.554 1.560 -0.6181 0.6456 -0.1409 40106TIP3 H176892 10.686 10.630 1.606 -2.9482 -0.4358 -0.0142 40106TIP3 H276893 10.671 10.480 1.592 2.3397 -1.2381 0.5959 40107TIP3 OH276894 3.016 4.466 9.772 0.0547 0.2034 -0.1538 40107TIP3 H176895 3.110 4.458 9.785 0.3562 2.0719 -0.8615 40107TIP3 H276896 2.977 4.432 9.853 1.2106 -2.1340 -0.4784 40108TIP3 OH276897 4.965 10.275 4.868 -0.4969 -0.0053 0.1195 40108TIP3 H176898 4.942 10.366 4.882 -0.0435 0.0162 0.7896 40108TIP3 H276899 4.886 10.235 4.830 -0.9133 0.5150 0.4317 40109TIP3 OH276900 8.670 10.751 10.140 -0.2611 0.1015 -0.0349 40109TIP3 H176901 8.608 10.681 10.119 0.0427 -0.1320 -0.1754 40109TIP3 H276902 8.755 10.716 10.113 0.0341 0.1149 0.8369 40110TIP3 OH276903 3.514 11.305 3.427 -0.4158 0.2018 0.1031 40110TIP3 H176904 3.451 11.301 3.499 1.6258 -1.7339 1.9313 40110TIP3 H276905 3.587 11.355 3.462 1.3916 -2.2960 0.1568 40111TIP3 OH276906 10.781 9.924 9.858 -0.7283 0.3759 0.3540 40111TIP3 H176907 10.789 9.904 9.765 -0.7780 -1.4889 0.7016 40111TIP3 H276908 10.869 9.907 9.894 -0.8093 0.6952 0.7077 40112TIP3 OH276909 9.189 8.571 8.948 -0.3563 -0.0164 -0.4980 40112TIP3 H176910 9.148 8.636 9.005 3.1660 0.7369 1.4727 40112TIP3 H276911 9.187 8.490 8.997 1.1573 0.2330 0.0277 40113TIP3 OH276912 10.298 10.037 9.178 0.6194 -0.3148 -0.6294 40113TIP3 H176913 10.361 10.025 9.107 -0.3930 0.4003 -1.6872 40113TIP3 H276914 10.340 9.997 9.254 0.8029 -3.1122 -2.0905 40114TIP3 OH276915 10.557 8.074 9.543 -0.0954 -0.5018 -0.2405 40114TIP3 H176916 10.556 8.130 9.466 -0.9497 -0.5203 -0.2504 40114TIP3 H276917 10.476 8.096 9.590 -0.1262 -1.2631 0.0813 40115TIP3 OH276918 5.678 0.740 12.061 -0.2826 0.0596 0.0874 40115TIP3 H176919 5.600 0.740 12.116 -0.3247 1.5223 0.0739 40115TIP3 H276920 5.660 0.675 11.993 -1.7009 0.7227 -0.1951 40116TIP3 OH276921 6.137 11.588 2.246 0.0579 -0.1169 0.4002 40116TIP3 H176922 6.204 11.531 2.209 0.2381 1.4882 -1.9600 40116TIP3 H276923 6.168 11.677 2.229 -2.3333 0.6944 -0.2308 40117TIP3 OH276924 6.155 2.707 11.246 0.0212 -0.0322 0.2797 40117TIP3 H176925 6.078 2.651 11.237 -1.6162 2.0410 0.4140 40117TIP3 H276926 6.193 2.710 11.158 0.0626 -1.2026 0.2473 40118TIP3 OH276927 11.445 0.218 9.580 -0.2477 -0.3136 -0.5507 40118TIP3 H176928 11.428 0.173 9.498 -0.8657 0.3955 -0.8178 40118TIP3 H276929 11.363 0.261 9.603 0.4860 1.2342 -0.6532 40119TIP3 OH276930 7.471 5.729 1.246 -0.1317 0.0702 -0.6499 40119TIP3 H176931 7.425 5.774 1.175 1.3441 1.0301 -1.0592 40119TIP3 H276932 7.454 5.782 1.324 0.2614 0.4284 -0.8023 40120TIP3 OH276933 9.627 4.805 2.869 0.2337 -0.0130 0.2128 40120TIP3 H176934 9.599 4.861 2.796 -0.1809 0.7326 0.9221 40120TIP3 H276935 9.567 4.730 2.866 0.3460 -0.0809 -0.3270 40121TIP3 OH276936 10.663 6.532 2.164 0.0321 0.5003 0.3997 40121TIP3 H176937 10.588 6.548 2.107 -0.3222 -0.1278 0.6720 40121TIP3 H276938 10.646 6.585 2.242 -1.5879 -1.7376 1.6898 40122TIP3 OH276939 5.184 4.073 4.363 0.2953 0.3434 0.0708 40122TIP3 H176940 5.237 4.133 4.312 0.8685 0.6355 0.9821 40122TIP3 H276941 5.230 4.065 4.446 0.1899 -1.3048 0.0022 40123TIP3 OH276942 2.851 8.913 11.430 -0.3085 0.1720 0.1272 40123TIP3 H176943 2.891 8.831 11.401 -0.2855 0.0634 0.4619 40123TIP3 H276944 2.880 8.978 11.366 0.1206 0.0241 0.1698 40124TIP3 OH276945 5.537 3.563 9.755 0.1035 -0.2010 0.0060 40124TIP3 H176946 5.580 3.490 9.801 -0.7854 -0.6611 0.1448 40124TIP3 H276947 5.554 3.639 9.810 -0.1223 -0.5667 0.5917 40125TIP3 OH276948 3.398 11.281 11.755 0.2946 -0.6350 -0.7444 40125TIP3 H176949 3.351 11.363 11.739 -1.3892 -1.3108 0.4592 40125TIP3 H276950 3.486 11.309 11.780 -0.4296 0.8523 0.2975 40126TIP3 OH276951 0.919 6.675 12.075 0.1618 0.0031 0.9409 40126TIP3 H176952 0.827 6.690 12.095 0.2352 -0.7119 1.9003 40126TIP3 H276953 0.966 6.737 12.132 0.2651 0.7440 0.0623 40127TIP3 OH276954 1.123 1.727 4.108 0.5094 -0.0215 0.1415 40127TIP3 H176955 1.128 1.821 4.126 1.3813 -0.0760 0.2217 40127TIP3 H276956 1.101 1.687 4.193 -1.6517 0.2396 -0.2473 40128TIP3 OH276957 4.757 1.582 8.314 0.5419 0.0636 -0.4904 40128TIP3 H176958 4.748 1.500 8.362 0.2787 1.0868 1.3352 40128TIP3 H276959 4.847 1.610 8.331 0.6740 0.0779 -1.2155 40129TIP3 OH276960 2.912 6.821 4.344 0.2858 -0.3150 0.0924 40129TIP3 H176961 2.826 6.836 4.382 -0.1021 -0.9656 -0.4928 40129TIP3 H276962 2.937 6.733 4.374 -0.5684 -1.3769 -2.0370 40130TIP3 OH276963 11.375 5.811 0.596 -0.1269 -0.0177 0.2664 40130TIP3 H176964 11.407 5.884 0.649 2.2534 -2.3399 2.3588 40130TIP3 H276965 11.292 5.786 0.638 0.0866 0.2134 0.8435 40131TIP3 OH276966 7.245 0.573 9.075 0.1047 -0.0796 0.1096 40131TIP3 H176967 7.158 0.572 9.035 0.1970 -0.9398 -0.0885 40131TIP3 H276968 7.228 0.557 9.168 0.1922 -3.2881 -0.3065 40132TIP3 OH276969 2.158 9.360 1.555 -0.7908 -0.0341 -0.1994 40132TIP3 H176970 2.066 9.359 1.530 -0.3927 2.2584 -2.0560 40132TIP3 H276971 2.206 9.350 1.473 0.6121 1.1328 0.4192 40133TIP3 OH276972 7.462 8.477 1.562 0.0185 -0.0279 -0.1404 40133TIP3 H176973 7.550 8.505 1.588 0.0816 -0.4910 0.1556 40133TIP3 H276974 7.432 8.421 1.634 -0.9498 0.9824 0.2563 40134TIP3 OH276975 7.946 10.945 4.153 0.8452 -0.3343 -0.5038 40134TIP3 H176976 7.855 10.916 4.164 1.3761 -1.7031 0.6917 40134TIP3 H276977 7.944 11.003 4.078 -0.6397 -2.3042 -2.1137 40135TIP3 OH276978 5.834 7.032 12.818 -0.5151 0.8967 1.0211 40135TIP3 H176979 5.743 7.060 12.826 -0.4623 0.9052 1.6499 40135TIP3 H276980 5.830 6.943 12.784 -0.7346 1.1361 0.4140 40136TIP3 OH276981 1.855 2.308 0.056 -0.9672 -0.0647 -0.3133 40136TIP3 H176982 1.870 2.365 -0.020 -1.0632 -0.9761 -1.0289 40136TIP3 H276983 1.797 2.239 0.023 -1.2907 -0.2812 0.6867 40137TIP3 OH276984 8.969 4.350 0.586 0.4274 -0.0522 0.3327 40137TIP3 H176985 9.044 4.406 0.568 1.1030 -1.1592 -0.4753 40137TIP3 H276986 8.912 4.360 0.510 0.9300 -1.0268 -0.1927 40138TIP3 OH276987 1.048 4.174 11.021 -0.3150 0.1332 0.1587 40138TIP3 H176988 0.986 4.152 10.951 0.3937 -0.6284 -0.2566 40138TIP3 H276989 1.036 4.268 11.035 -0.0320 0.4474 -1.4410 40139TIP3 OH276990 3.357 5.214 8.995 -0.0753 0.0680 -0.1526 40139TIP3 H176991 3.335 5.127 9.026 -1.8952 -0.3603 -2.3995 40139TIP3 H276992 3.277 5.246 8.954 1.1692 1.9302 -1.2944 40140TIP3 OH276993 5.806 0.482 3.950 0.3629 -0.3510 -0.3538 40140TIP3 H176994 5.733 0.433 3.912 0.1153 -0.5769 0.4103 40140TIP3 H276995 5.864 0.415 3.985 1.0692 -0.1855 -1.1735 40141TIP3 OH276996 1.972 11.181 9.488 0.2405 0.1770 0.2299 40141TIP3 H176997 1.937 11.092 9.488 0.6700 0.0060 1.0716 40141TIP3 H276998 1.984 11.202 9.395 -0.3068 -0.4576 0.0093 40142TIP3 OH276999 3.667 11.248 1.273 0.1400 0.0045 -0.4869 40142TIP3 H177000 3.621 11.164 1.266 1.0241 -0.4126 -1.3477 40142TIP3 H277001 3.652 11.291 1.189 0.7277 0.1745 -0.5065 40143TIP3 OH277002 8.870 8.995 8.695 -0.1257 0.4410 -0.0197 40143TIP3 H177003 8.841 8.984 8.604 -0.2918 0.9610 -0.0307 40143TIP3 H277004 8.846 8.913 8.738 -0.2650 0.2864 -0.3897 40144TIP3 OH277005 7.140 5.683 3.697 0.3584 0.5274 0.0740 40144TIP3 H177006 7.067 5.633 3.733 1.7193 -2.5496 -1.0605 40144TIP3 H277007 7.215 5.624 3.706 2.1192 2.3882 -1.4560 40145TIP3 OH277008 5.848 4.898 11.418 0.6261 -0.2523 0.3807 40145TIP3 H177009 5.773 4.850 11.453 0.0192 2.0127 2.4160 40145TIP3 H277010 5.822 4.923 11.329 0.5640 -2.6829 -0.3610 40146TIP3 OH277011 1.678 3.360 13.048 -0.0689 -0.0602 -0.5024 40146TIP3 H177012 1.586 3.336 13.048 0.0694 -0.6035 -1.3952 40146TIP3 H277013 1.691 3.407 12.966 0.6149 -0.6211 -0.7225 40147TIP3 OH277014 0.576 4.303 10.995 0.0866 0.0042 -0.2826 40147TIP3 H177015 0.628 4.327 10.918 1.9424 -1.2838 0.4954 40147TIP3 H277016 0.593 4.372 11.058 -0.5321 0.4737 -0.6242 40148TIP3 OH277017 0.763 8.621 2.658 -0.2427 -0.6752 0.0467 40148TIP3 H177018 0.770 8.705 2.614 1.8908 -1.3376 -0.9822 40148TIP3 H277019 0.676 8.589 2.634 -0.8518 0.9382 -0.0127 40149TIP3 OH277020 2.493 4.728 9.818 0.0571 0.1852 0.1623 40149TIP3 H177021 2.567 4.732 9.878 1.3885 0.2995 -1.4127 40149TIP3 H277022 2.417 4.717 9.874 1.4302 -2.0378 1.7412 40150TIP3 OH277023 0.377 6.974 3.690 1.2199 -0.1811 0.2853 40150TIP3 H177024 0.431 6.899 3.666 1.6151 0.4315 -0.7960 40150TIP3 H277025 0.432 7.050 3.671 0.2109 0.4388 -0.2284 40151TIP3 OH277026 1.284 6.159 2.623 0.1512 -0.3417 -0.2815 40151TIP3 H177027 1.378 6.170 2.614 0.0691 0.4460 -0.2271 40151TIP3 H277028 1.247 6.241 2.590 -0.4839 -0.4350 0.1820 40152TIP3 OH277029 7.313 0.944 2.172 -0.1206 -0.2325 0.1115 40152TIP3 H177030 7.344 0.915 2.086 1.1793 -1.0053 0.8056 40152TIP3 H277031 7.304 0.864 2.223 -2.1471 0.0912 0.3469 40153TIP3 OH277032 5.271 6.306 4.138 0.5700 0.2210 0.0118 40153TIP3 H177033 5.260 6.212 4.154 0.7724 -0.0954 -1.5403 40153TIP3 H277034 5.248 6.348 4.221 -1.4934 -1.0665 0.1486 40154TIP3 OH277035 9.067 5.380 0.825 -0.3654 -0.4462 -0.7099 40154TIP3 H177036 8.992 5.368 0.768 -1.6910 2.5410 0.1669 40154TIP3 H277037 9.029 5.403 0.910 1.5284 -0.1454 0.1104 40155TIP3 OH277038 2.989 8.779 1.604 0.2252 -0.5399 -0.0411 40155TIP3 H177039 3.054 8.796 1.536 -0.6209 -1.6686 -1.1927 40155TIP3 H277040 2.999 8.851 1.666 2.2861 -0.4777 -0.3832 40156TIP3 OH277041 1.624 2.869 12.419 -0.3201 -0.3692 0.6586 40156TIP3 H177042 1.653 2.784 12.388 0.5781 -0.2430 1.1032 40156TIP3 H277043 1.545 2.888 12.369 0.2707 -0.8142 -0.4759 40157TIP3 OH277044 7.252 5.700 9.119 -0.5910 -0.0152 0.0363 40157TIP3 H177045 7.193 5.746 9.060 -1.6249 0.1498 1.1473 40157TIP3 H277046 7.300 5.770 9.164 -1.5741 -0.0237 1.1360 40158TIP3 OH277047 6.714 8.731 3.308 0.3047 0.0676 0.4747 40158TIP3 H177048 6.766 8.717 3.387 0.5602 -3.3030 -0.1334 40158TIP3 H277049 6.623 8.718 3.337 0.3155 -0.1309 0.4224 40159TIP3 OH277050 5.078 2.685 11.281 -0.3029 0.4887 -0.1439 40159TIP3 H177051 5.133 2.700 11.204 -0.8537 0.9269 -0.4542 40159TIP3 H277052 5.120 2.612 11.327 -0.2751 -0.1284 -1.1327 40160TIP3 OH277053 8.302 11.524 0.730 0.0637 -0.4232 -0.1090 40160TIP3 H177054 8.209 11.545 0.735 -0.6951 -3.2203 -0.5595 40160TIP3 H277055 8.305 11.439 0.687 2.7713 -0.9173 0.8445 40161TIP3 OH277056 1.065 9.609 10.107 0.2729 -0.2320 0.0122 40161TIP3 H177057 0.991 9.647 10.061 -0.4745 0.6568 1.8477 40161TIP3 H277058 1.068 9.518 10.078 -1.2657 -0.1620 -0.4322 40162TIP3 OH277059 6.799 8.470 12.746 -0.0703 -0.5108 0.3929 40162TIP3 H177060 6.738 8.437 12.813 -0.1089 -0.5123 0.3566 40162TIP3 H277061 6.860 8.525 12.794 0.0023 -0.6443 0.4565 40163TIP3 OH277062 8.771 7.261 3.511 0.6848 -0.1724 -0.0301 40163TIP3 H177063 8.820 7.182 3.535 1.5104 0.4127 0.2673 40163TIP3 H277064 8.696 7.260 3.570 0.8306 -0.5970 0.1584 40164TIP3 OH277065 3.452 6.122 9.526 0.1574 -0.0746 0.0120 40164TIP3 H177066 3.520 6.087 9.469 -0.9076 0.8385 -1.8907 40164TIP3 H277067 3.500 6.154 9.603 1.8187 0.0145 -1.0063 40165TIP3 OH277068 4.402 8.175 3.322 -0.5539 0.6924 -0.2343 40165TIP3 H177069 4.407 8.262 3.361 1.3721 0.6540 -0.2881 40165TIP3 H277070 4.321 8.176 3.271 0.3790 3.2042 -1.8813 40166TIP3 OH277071 3.564 9.182 1.922 -0.5081 0.4604 0.3760 40166TIP3 H177072 3.534 9.105 1.875 0.1981 1.1507 -1.3087 40166TIP3 H277073 3.532 9.171 2.011 -0.5307 -1.6936 0.1404 40167TIP3 OH277074 1.812 4.422 12.149 0.0544 0.0697 0.4613 40167TIP3 H177075 1.831 4.472 12.229 2.1309 1.1123 -0.6037 40167TIP3 H277076 1.864 4.342 12.158 0.2464 0.1637 0.1617 40168TIP3 OH277077 3.624 4.450 11.067 -0.4687 -0.0307 0.2729 40168TIP3 H177078 3.547 4.492 11.028 0.8508 2.5098 0.2015 40168TIP3 H277079 3.655 4.391 10.999 -0.8430 0.9152 -0.7586 40169TIP3 OH277080 1.120 7.050 10.084 -0.1306 0.3455 -0.7546 40169TIP3 H177081 1.030 7.066 10.111 0.1931 0.2992 0.4329 40169TIP3 H277082 1.163 7.017 10.163 0.8102 -0.0807 -1.4259 40170TIP3 OH277083 0.334 4.789 10.882 -0.0282 0.8957 0.3251 40170TIP3 H177084 0.325 4.710 10.934 2.6567 -0.4031 -0.9450 40170TIP3 H277085 0.306 4.763 10.794 0.4098 1.4886 0.0031 40171TIP3 OH277086 10.159 7.444 2.125 0.1659 -0.0357 0.3877 40171TIP3 H177087 10.187 7.464 2.036 0.4389 -0.5438 0.3595 40171TIP3 H277088 10.065 7.463 2.126 -0.1720 -1.5501 -0.4486 40172TIP3 OH277089 8.547 11.760 2.625 -0.5655 0.6300 0.0744 40172TIP3 H177090 8.574 11.787 2.713 -3.3213 0.2783 1.1255 40172TIP3 H277091 8.522 11.842 2.582 -0.0529 0.7073 -0.0828 40173TIP3 OH277092 6.223 5.418 12.104 0.3431 0.1937 0.0815 40173TIP3 H177093 6.159 5.458 12.164 -0.2179 0.7143 -0.8415 40173TIP3 H277094 6.177 5.343 12.066 0.4574 0.2717 -0.2120 40174TIP3 OH277095 10.212 11.768 8.250 -0.2596 -0.2381 -0.0018 40174TIP3 H177096 10.165 11.740 8.171 -0.7437 -1.1753 0.6018 40174TIP3 H277097 10.277 11.830 8.218 -2.1201 1.3760 -0.8248 40175TIP3 OH277098 5.970 4.206 10.904 -0.2772 -0.1743 -0.0208 40175TIP3 H177099 5.992 4.284 10.955 -1.1087 -0.1544 0.3040 40175TIP3 H277100 5.930 4.146 10.966 -0.3792 -0.5480 -0.4415 40176TIP3 OH277101 6.919 6.273 1.616 0.1754 0.4613 -0.2772 40176TIP3 H177102 6.873 6.189 1.610 0.4290 0.2564 0.5478 40176TIP3 H277103 6.916 6.308 1.527 0.3657 -0.5783 -0.7130 40177TIP3 OH277104 7.404 5.824 3.365 0.0371 -0.9869 0.3498 40177TIP3 H177105 7.330 5.811 3.304 0.8254 -1.6583 -0.4983 40177TIP3 H277106 7.445 5.905 3.337 -0.8026 -0.2171 1.2939 40178TIP3 OH277107 4.263 8.066 10.458 0.7161 -0.6957 -0.5045 40178TIP3 H177108 4.296 8.105 10.378 -0.1911 -0.8323 -0.9562 40178TIP3 H277109 4.190 8.011 10.430 -1.1873 1.1230 0.6720 40179TIP3 OH277110 0.731 7.390 9.185 0.0438 0.3100 -0.4137 40179TIP3 H177111 0.813 7.405 9.231 -0.5691 0.8540 0.5518 40179TIP3 H277112 0.668 7.447 9.230 -0.4907 1.2168 -2.2449 40180TIP3 OH277113 11.718 3.339 0.669 -0.0095 0.3320 -0.2134 40180TIP3 H177114 11.756 3.425 0.655 0.2116 0.4926 1.2226 40180TIP3 H277115 11.623 3.353 0.664 0.0179 0.0871 -2.9223 40181TIP3 OH277116 9.883 10.435 11.056 0.3963 0.6477 -0.8276 40181TIP3 H177117 9.834 10.489 11.118 -0.7063 -1.5074 0.2832 40181TIP3 H277118 9.893 10.351 11.100 1.2179 -0.3915 -2.8610 40182TIP3 OH277119 4.909 11.199 11.837 0.1374 -0.2474 -0.3352 40182TIP3 H177120 4.999 11.226 11.851 -0.0352 0.5049 -0.6217 40182TIP3 H277121 4.870 11.271 11.787 -0.2901 -1.1180 -1.2901 40183TIP3 OH277122 7.219 8.146 12.433 -0.0893 -0.1125 -0.3407 40183TIP3 H177123 7.208 8.235 12.398 2.6889 0.4108 -0.0584 40183TIP3 H277124 7.278 8.156 12.507 1.8294 -2.4082 -1.4388 40184TIP3 OH277125 10.899 5.376 3.779 -0.4388 0.1430 0.1027 40184TIP3 H177126 10.932 5.464 3.760 1.3163 -0.4729 0.1564 40184TIP3 H277127 10.971 5.332 3.824 -1.2945 -1.3295 0.1064 40185TIP3 OH277128 7.355 2.073 2.560 0.3298 0.5844 0.0837 40185TIP3 H177129 7.443 2.040 2.580 0.9737 1.2756 -1.4682 40185TIP3 H277130 7.317 2.006 2.503 0.0133 0.5232 0.3593 40186TIP3 OH277131 5.664 1.262 9.977 0.2354 0.4615 0.4945 40186TIP3 H177132 5.749 1.270 9.932 0.4934 -1.9092 0.4527 40186TIP3 H277133 5.684 1.217 10.059 -1.1738 -1.9168 -0.3721 40187TIP3 OH277134 0.680 11.755 11.286 0.2851 0.5135 -0.1219 40187TIP3 H177135 0.758 11.702 11.305 -1.2796 -2.0392 -0.2494 40187TIP3 H277136 0.632 11.757 11.369 -0.4418 0.3132 -0.5219 40188TIP3 OH277137 0.880 1.777 0.795 -0.2384 -0.2432 0.3322 40188TIP3 H177138 0.861 1.705 0.735 0.6150 1.2006 -1.8107 40188TIP3 H277139 0.969 1.805 0.772 -0.6254 1.6082 0.9017 40189TIP3 OH277140 11.760 8.903 13.106 -0.1247 0.1294 -0.3956 40189TIP3 H177141 11.757 8.996 13.083 -2.3426 0.5900 1.4557 40189TIP3 H277142 11.819 8.898 13.181 2.8486 -0.5964 -2.5901 40190TIP3 OH277143 3.354 10.197 1.527 0.4616 0.3388 0.1664 40190TIP3 H177144 3.439 10.216 1.565 1.2470 -1.2748 -0.6801 40190TIP3 H277145 3.369 10.197 1.432 -0.7330 1.0791 -0.0486 40191TIP3 OH277146 2.300 9.328 1.897 0.0027 -0.2668 -0.2910 40191TIP3 H177147 2.355 9.297 1.969 0.5160 2.9845 0.9009 40191TIP3 H277148 2.363 9.356 1.829 -0.4322 -1.6464 -1.3125 40192TIP3 OH277149 8.914 6.964 10.722 0.1560 0.1152 0.1560 40192TIP3 H177150 8.827 6.995 10.747 0.0959 1.1729 -1.2518 40192TIP3 H277151 8.950 6.926 10.802 -1.1250 0.7583 1.0659 40193TIP3 OH277152 11.236 6.462 11.885 -0.2588 0.2352 0.2517 40193TIP3 H177153 11.301 6.420 11.941 0.0308 -0.9942 -0.9629 40193TIP3 H277154 11.272 6.455 11.796 -0.9173 1.7192 -0.1652 40194TIP3 OH277155 1.569 11.618 9.107 0.1265 -0.1813 0.6182 40194TIP3 H177156 1.508 11.690 9.091 -0.4473 -0.9747 -0.9131 40194TIP3 H277157 1.513 11.542 9.124 0.7224 -0.5224 1.1053 40195TIP3 OH277158 6.746 1.645 2.136 -0.2126 -0.0271 -0.6162 40195TIP3 H177159 6.664 1.625 2.090 0.0322 -0.8341 -0.7150 40195TIP3 H277160 6.724 1.632 2.228 -0.0597 -0.7807 -0.6778 40196TIP3 OH277161 2.734 3.318 1.418 0.0649 -0.3235 -0.2379 40196TIP3 H177162 2.772 3.387 1.362 0.7360 -0.5029 -0.0115 40196TIP3 H277163 2.703 3.252 1.357 -1.6381 0.6714 -0.5312 40197TIP3 OH277164 1.109 4.404 0.268 -0.0381 -1.1096 0.6152 40197TIP3 H177165 1.142 4.486 0.231 1.2026 -2.1134 -0.5627 40197TIP3 H277166 1.064 4.431 0.349 2.7498 0.4421 1.7735 40198TIP3 OH277167 4.568 6.276 4.069 -0.3780 -0.3874 0.1672 40198TIP3 H177168 4.573 6.197 4.015 -0.7681 -0.4562 0.2290 40198TIP3 H277169 4.628 6.338 4.027 0.4118 -0.9261 0.4796 40199TIP3 OH277170 7.829 2.467 4.050 -0.3749 -0.3323 0.1761 40199TIP3 H177171 7.753 2.522 4.067 1.6436 2.5972 0.6185 40199TIP3 H277172 7.831 2.457 3.955 0.5773 2.8011 -0.2603 40200TIP3 OH277173 8.527 6.574 0.155 0.2577 0.7116 -0.0247 40200TIP3 H177174 8.533 6.486 0.194 0.5954 0.0121 -1.5508 40200TIP3 H277175 8.475 6.625 0.217 0.4927 -0.4226 1.1477 40201TIP3 OH277176 10.815 0.208 0.328 0.1164 -0.4734 -0.5115 40201TIP3 H177177 10.893 0.249 0.291 -0.9145 2.5866 0.4284 40201TIP3 H277178 10.844 0.173 0.413 0.8986 -1.2745 -1.0913 40202TIP3 OH277179 6.147 11.798 2.728 -0.4620 -0.6099 0.3333 40202TIP3 H177180 6.231 11.840 2.748 -0.7605 1.3017 -1.9136 40202TIP3 H277181 6.165 11.704 2.733 2.4910 -0.3414 -2.2874 40203TIP3 OH277182 8.187 9.012 12.440 0.3297 0.3211 -0.1190 40203TIP3 H177183 8.148 8.925 12.441 1.1032 -0.0351 0.6969 40203TIP3 H277184 8.276 8.999 12.408 0.3208 0.8734 -0.3826 40204TIP3 OH277185 4.387 6.884 2.495 0.1630 -0.3418 0.1302 40204TIP3 H177186 4.302 6.848 2.520 -0.2671 0.3381 -0.3258 40204TIP3 H277187 4.396 6.962 2.549 0.7576 -0.7077 0.5774 40205TIP3 OH277188 7.989 4.962 2.324 -0.0098 0.0599 -0.4940 40205TIP3 H177189 7.897 4.987 2.337 0.4057 0.3702 2.3761 40205TIP3 H277190 8.025 5.031 2.269 -0.7699 1.6101 0.8945 40206TIP3 OH277191 5.538 9.813 3.246 -0.0657 0.0916 0.0419 40206TIP3 H177192 5.528 9.898 3.290 1.1621 -0.7759 2.1523 40206TIP3 H277193 5.587 9.833 3.166 -2.7895 1.8017 -1.3671 40207TIP3 OH277194 7.687 0.478 2.707 -0.1829 0.4845 -0.1037 40207TIP3 H177195 7.778 0.480 2.737 -0.5387 0.5557 1.0457 40207TIP3 H277196 7.662 0.386 2.707 -0.7144 0.5911 1.6139 40208TIP3 OH277197 7.831 9.415 1.808 0.4099 -0.2820 0.1056 40208TIP3 H177198 7.840 9.494 1.754 0.2253 -1.0646 -1.0817 40208TIP3 H277199 7.772 9.442 1.879 0.7160 0.7758 -0.0255 40209TIP3 OH277200 10.931 7.212 0.870 -0.2109 -0.2108 0.2827 40209TIP3 H177201 10.962 7.126 0.899 0.4151 0.1186 0.5983 40209TIP3 H277202 10.995 7.240 0.805 0.5970 0.7923 1.4678 40210TIP3 OH277203 5.123 8.477 0.322 0.2922 -0.0273 -0.0942 40210TIP3 H177204 5.161 8.465 0.410 2.7569 1.7801 -0.7977 40210TIP3 H277205 5.197 8.503 0.268 -1.6525 1.7259 -2.0858 40211TIP3 OH277206 2.481 5.667 11.624 -0.0807 -0.4635 -0.1906 40211TIP3 H177207 2.464 5.692 11.715 -0.7375 1.7288 -0.8611 40211TIP3 H277208 2.460 5.573 11.621 -1.2122 -0.3231 1.6318 40212TIP3 OH277209 2.212 10.042 3.213 -0.3552 -0.5061 -0.3441 40212TIP3 H177210 2.239 10.134 3.205 -2.7937 0.4302 1.1685 40212TIP3 H277211 2.212 10.025 3.307 -3.6270 -0.7388 -0.2659 40213TIP3 OH277212 8.710 10.286 12.416 -0.4014 0.2880 0.0942 40213TIP3 H177213 8.704 10.195 12.390 -0.6711 0.3316 -0.0006 40213TIP3 H277214 8.796 10.294 12.458 0.2703 0.3319 -1.2226 40214TIP3 OH277215 6.902 1.772 12.093 -0.6831 0.5323 -0.1198 40214TIP3 H177216 6.973 1.828 12.125 1.1500 -0.1170 -2.7026 40214TIP3 H277217 6.848 1.829 12.039 1.5346 -0.0589 -3.2663 40215TIP3 OH277218 8.700 0.273 1.565 -0.6828 0.2101 -0.5135 40215TIP3 H177219 8.704 0.246 1.474 -0.5612 -0.4709 -0.3135 40215TIP3 H277220 8.739 0.360 1.567 0.9532 -0.4897 -0.8353 40216TIP3 OH277221 8.327 2.212 9.464 -0.4198 -0.6181 -0.1009 40216TIP3 H177222 8.365 2.293 9.429 0.5349 -0.6813 0.7638 40216TIP3 H277223 8.364 2.204 9.552 0.0436 -2.3559 -0.4276 40217TIP3 OH277224 7.244 2.412 11.306 -0.1888 -0.6897 0.0837 40217TIP3 H177225 7.329 2.453 11.292 0.3663 -1.7906 0.1812 40217TIP3 H277226 7.203 2.465 11.374 0.5951 -0.4156 0.3534 40218TIP3 OH277227 1.238 11.376 8.737 0.1586 0.5049 -0.1171 40218TIP3 H177228 1.314 11.415 8.779 0.5271 0.1568 -0.4497 40218TIP3 H277229 1.170 11.378 8.804 0.9846 -0.8561 0.8149 40219TIP3 OH277230 7.743 3.336 13.158 0.1599 0.4146 -0.3838 40219TIP3 H177231 7.785 3.317 13.073 0.2040 0.1799 -0.3113 40219TIP3 H277232 7.721 3.429 13.154 -2.5834 -0.1920 -1.8763 40220TIP3 OH277233 1.120 3.583 11.105 -0.4365 0.0728 -0.3944 40220TIP3 H177234 1.043 3.637 11.091 -0.1509 0.3641 -0.9027 40220TIP3 H277235 1.189 3.626 11.054 1.3512 2.5796 3.6733 40221TIP3 OH277236 7.051 7.812 1.469 0.6793 0.4201 -0.2802 40221TIP3 H177237 7.060 7.758 1.548 1.5449 1.6850 0.5294 40221TIP3 H277238 6.957 7.816 1.454 0.3435 1.4713 1.6916 40222TIP3 OH277239 7.851 5.556 4.274 0.1317 0.1387 0.8976 40222TIP3 H177240 7.930 5.560 4.328 0.1556 0.7138 0.8309 40222TIP3 H277241 7.793 5.623 4.312 0.4049 1.0214 -0.1757 40223TIP3 OH277242 2.343 11.001 3.619 0.0392 -0.0143 -0.1573 40223TIP3 H177243 2.401 11.075 3.598 -2.6110 2.2405 -0.1227 40223TIP3 H277244 2.288 10.991 3.541 0.3829 -2.0948 -0.1949 40224TIP3 OH277245 2.488 6.070 10.608 0.1820 -0.3377 -0.3580 40224TIP3 H177246 2.424 6.105 10.545 0.5581 -0.2623 -0.7086 40224TIP3 H277247 2.573 6.095 10.571 0.4279 3.0520 2.0460 40225TIP3 OH277248 1.576 6.240 8.880 -0.3636 0.0681 0.5978 40225TIP3 H177249 1.649 6.264 8.937 0.6009 1.0037 -0.9419 40225TIP3 H277250 1.540 6.160 8.918 2.1475 -1.0358 0.8368 40226TIP3 OH277251 0.867 3.894 0.754 0.3098 -0.3156 0.0015 40226TIP3 H177252 0.845 3.880 0.846 0.4244 -0.9586 -0.0658 40226TIP3 H277253 0.920 3.817 0.730 -3.5824 -2.6935 -1.9043 40227TIP3 OH277254 3.764 3.384 1.180 0.0143 0.2783 -0.4598 40227TIP3 H177255 3.669 3.389 1.191 -0.1129 -0.8216 -0.9718 40227TIP3 H277256 3.776 3.374 1.086 0.6167 -0.0074 -0.3532 40228TIP3 OH277257 6.049 3.738 12.698 0.2225 -0.1959 0.2065 40228TIP3 H177258 6.119 3.694 12.746 0.2234 -1.2352 -0.6793 40228TIP3 H277259 6.084 3.824 12.677 0.9101 -0.3944 0.5111 40229TIP3 OH277260 1.814 11.126 10.146 0.1465 0.1688 -0.1855 40229TIP3 H177261 1.777 11.124 10.058 -1.2841 0.3766 0.3745 40229TIP3 H277262 1.887 11.187 10.140 1.2517 -1.2244 -1.6344 40230TIP3 OH277263 3.082 0.839 8.605 0.2382 -0.2009 0.7978 40230TIP3 H177264 3.065 0.753 8.567 1.9281 -0.0531 -0.3918 40230TIP3 H277265 3.161 0.869 8.562 0.4386 1.3914 2.1753 40231TIP3 OH277266 0.442 1.475 8.425 0.0695 -0.3439 0.0784 40231TIP3 H177267 0.399 1.525 8.495 -0.2677 0.7357 -0.8664 40231TIP3 H277268 0.509 1.535 8.392 0.7728 -1.1554 0.0075 40232TIP3 OH277269 9.244 4.945 11.009 -0.2886 -0.3593 -0.3407 40232TIP3 H177270 9.228 4.975 10.920 -0.8631 -0.7897 -0.3906 40232TIP3 H277271 9.200 5.009 11.065 -1.2052 -0.8870 -0.4321 40233TIP3 OH277272 1.603 9.635 4.067 0.0038 0.3392 -0.7139 40233TIP3 H177273 1.582 9.721 4.030 0.9626 0.9909 0.1739 40233TIP3 H277274 1.631 9.654 4.157 -0.3833 -0.9836 -0.2899 40234TIP3 OH277275 3.257 2.584 0.116 -0.4571 0.2496 -0.2336 40234TIP3 H177276 3.303 2.562 0.035 -0.0059 0.0004 0.0805 40234TIP3 H277277 3.276 2.510 0.175 1.4384 1.6061 0.9954 40235TIP3 OH277278 6.149 1.882 2.654 -0.0685 0.1188 0.8682 40235TIP3 H177279 6.193 1.923 2.728 1.3223 1.8294 -0.7693 40235TIP3 H277280 6.083 1.946 2.626 -2.0294 -1.3942 1.8211 40236TIP3 OH277281 7.599 3.888 10.838 -0.6030 0.1517 0.3907 40236TIP3 H177282 7.669 3.888 10.774 -1.0499 -0.4380 -0.1019 40236TIP3 H277283 7.625 3.956 10.901 -1.9299 3.5274 -2.3711 40237TIP3 OH277284 10.894 1.996 12.925 -0.2273 0.0597 -0.1992 40237TIP3 H177285 10.970 1.984 12.981 -0.3947 -2.1460 -0.3911 40237TIP3 H277286 10.861 2.083 12.948 1.1305 0.2016 1.3441 40238TIP3 OH277287 1.727 3.273 9.878 -0.6066 0.2849 -0.2941 40238TIP3 H177288 1.678 3.192 9.870 1.2572 -0.7574 -2.1142 40238TIP3 H277289 1.732 3.289 9.972 -0.5181 -2.0214 0.1507 40239TIP3 OH277290 8.965 9.196 13.109 0.5592 -0.2403 -0.6350 40239TIP3 H177291 8.960 9.263 13.177 0.9851 0.8005 -1.5997 40239TIP3 H277292 9.029 9.133 13.143 -0.5957 -0.7364 0.7333 40240TIP3 OH277293 6.516 1.635 0.051 -0.2947 0.0808 0.4503 40240TIP3 H177294 6.576 1.685 0.106 1.6394 -1.0436 -0.5205 40240TIP3 H277295 6.500 1.554 0.100 0.3294 -0.3228 0.0117 40241TIP3 OH277296 10.717 5.755 11.228 -0.1378 0.3545 -0.3594 40241TIP3 H177297 10.766 5.683 11.266 0.0953 0.4865 -0.4083 40241TIP3 H277298 10.780 5.826 11.220 -0.6039 0.9077 0.6495 40242TIP3 OH277299 4.612 11.293 4.933 0.4109 -0.0453 0.0064 40242TIP3 H177300 4.672 11.353 4.976 -0.7609 0.4499 1.0179 40242TIP3 H277301 4.606 11.218 4.992 -1.6350 0.8815 1.0663 40243TIP3 OH277302 3.926 6.623 3.639 -0.1728 0.1787 0.5357 40243TIP3 H177303 3.841 6.632 3.595 0.3656 0.1925 -0.5464 40243TIP3 H277304 3.952 6.532 3.621 0.2564 0.3161 0.4540 40244TIP3 OH277305 5.574 6.262 1.855 -0.2265 0.6102 -0.3782 40244TIP3 H177306 5.553 6.224 1.769 2.6364 -1.5838 -0.2628 40244TIP3 H277307 5.509 6.225 1.914 1.3368 -2.9765 -0.6224 40245TIP3 OH277308 9.754 5.449 12.135 -0.7198 0.6590 0.1236 40245TIP3 H177309 9.718 5.510 12.200 -0.4944 0.5813 0.3266 40245TIP3 H277310 9.849 5.460 12.143 -0.7052 1.2444 -0.7747 40246TIP3 OH277311 5.766 9.730 11.892 0.3254 -0.4734 0.2662 40246TIP3 H177312 5.768 9.688 11.806 0.1267 -0.8707 0.4516 40246TIP3 H277313 5.748 9.658 11.953 -0.8785 0.0216 0.5013 40247TIP3 OH277314 0.792 11.179 9.103 -0.9352 0.6687 -0.3923 40247TIP3 H177315 0.887 11.178 9.094 -0.5179 0.7027 2.8796 40247TIP3 H277316 0.765 11.265 9.070 0.2706 1.0102 -0.5218 40248TIP3 OH277317 8.109 1.575 1.112 -0.1312 -0.1287 0.1033 40248TIP3 H177318 8.049 1.645 1.140 0.3845 0.5612 -0.4881 40248TIP3 H277319 8.156 1.612 1.038 2.4505 0.0753 1.7403 40249TIP3 OH277320 10.012 3.582 10.638 0.0497 -0.2795 -0.1871 40249TIP3 H177321 9.992 3.650 10.702 1.6656 -1.0900 1.2621 40249TIP3 H277322 10.038 3.629 10.559 -0.9375 0.7523 0.0752 40250TIP3 OH277323 9.628 5.686 11.057 -0.2843 0.3694 0.4423 40250TIP3 H177324 9.640 5.596 11.028 -1.1670 0.6240 -0.7676 40250TIP3 H277325 9.533 5.695 11.069 -0.1134 0.8136 1.6830 40251TIP3 OH277326 4.561 0.533 3.780 0.0186 0.3701 0.4374 40251TIP3 H177327 4.567 0.446 3.818 -1.1175 -0.6895 -1.6204 40251TIP3 H277328 4.480 0.569 3.815 -0.3249 -0.0482 0.0800 40252TIP3 OH277329 2.977 10.582 11.965 -0.0092 0.4469 0.0722 40252TIP3 H177330 2.895 10.569 11.918 0.8853 -1.9906 -1.0027 40252TIP3 H277331 3.027 10.643 11.911 -0.8766 1.5560 0.4846 40253TIP3 OH277332 11.113 8.478 8.823 -0.8086 -0.3660 -0.6190 40253TIP3 H177333 11.044 8.540 8.800 -1.2021 -0.2371 0.8044 40253TIP3 H277334 11.119 8.483 8.918 2.2803 0.8231 -0.7601 40254TIP3 OH277335 3.126 0.237 9.520 -0.0193 -0.3399 0.3218 40254TIP3 H177336 3.191 0.171 9.543 0.0349 -0.0697 0.9573 40254TIP3 H277337 3.174 0.320 9.526 -0.0548 -0.2492 -0.5859 40255TIP3 OH277338 0.269 4.315 12.031 -0.1369 -0.3656 -0.8149 40255TIP3 H177339 0.199 4.288 12.089 -0.8965 -1.5693 -2.2343 40255TIP3 H277340 0.307 4.233 11.998 1.5815 0.2612 -0.5164 40256TIP3 OH277341 10.637 3.780 3.215 0.5696 0.1925 -0.1931 40256TIP3 H177342 10.618 3.687 3.203 -2.6264 0.3456 2.4131 40256TIP3 H277343 10.594 3.823 3.140 -0.6960 -0.2407 0.2672 40257TIP3 OH277344 10.767 1.638 12.544 0.8430 -0.1073 -0.4477 40257TIP3 H177345 10.683 1.596 12.564 0.4586 1.5937 1.8278 40257TIP3 H277346 10.828 1.565 12.531 -0.6482 -1.3537 -0.6803 40258TIP3 OH277347 7.866 9.210 12.827 0.5251 -0.1667 0.1844 40258TIP3 H177348 7.802 9.177 12.764 -0.8980 -0.6726 1.8160 40258TIP3 H277349 7.914 9.278 12.780 -0.5105 -0.5075 -1.4095 40259TIP3 OH277350 7.220 3.733 4.575 0.0039 -0.5992 0.8624 40259TIP3 H177351 7.250 3.821 4.552 0.6782 -0.9859 0.2337 40259TIP3 H277352 7.296 3.691 4.614 0.4156 -1.6767 -0.9635 40260TIP3 OH277353 2.042 10.613 3.663 0.1682 0.6135 0.2806 40260TIP3 H177354 2.097 10.684 3.695 -1.4806 1.4661 1.3571 40260TIP3 H277355 2.024 10.636 3.572 1.4197 0.4092 -0.0340 40261TIP3 OH277356 6.772 1.560 11.492 0.1195 -0.4056 -0.5985 40261TIP3 H177357 6.835 1.536 11.424 -0.3485 -0.2038 -1.1178 40261TIP3 H277358 6.708 1.489 11.490 0.4404 -0.7217 0.0775 40262TIP3 OH277359 7.580 3.220 1.635 0.4790 0.3520 -0.3259 40262TIP3 H177360 7.581 3.314 1.654 0.0117 -0.0335 2.0167 40262TIP3 H277361 7.554 3.214 1.543 -5.0159 2.4740 0.6786 40263TIP3 OH277362 11.564 7.784 0.206 -0.5914 0.0258 -0.1342 40263TIP3 H177363 11.648 7.830 0.215 -0.0782 -0.9413 0.2014 40263TIP3 H277364 11.565 7.720 0.277 -0.7117 -1.3664 -1.3553 40264TIP3 OH277365 8.489 2.577 2.973 0.0527 -0.8363 -0.5594 40264TIP3 H177366 8.395 2.562 2.980 0.0446 -1.2915 -1.4894 40264TIP3 H277367 8.496 2.665 2.936 -0.0214 -0.9942 -0.9545 40265TIP3 OH277368 8.830 9.333 9.233 0.4851 0.1349 -0.1452 40265TIP3 H177369 8.840 9.238 9.236 1.9430 0.2868 0.7790 40265TIP3 H277370 8.736 9.347 9.239 0.1110 -1.2799 -1.7687 40266TIP3 OH277371 4.300 6.770 12.932 0.4052 -0.0278 -0.3734 40266TIP3 H177372 4.375 6.744 12.985 -0.5987 -0.6237 0.7997 40266TIP3 H277373 4.238 6.697 12.941 -0.8354 1.0141 -0.2746 40267TIP3 OH277374 9.463 1.932 1.189 -0.0445 -0.0141 -0.4382 40267TIP3 H177375 9.425 1.891 1.111 1.3284 -2.0076 -0.1309 40267TIP3 H277376 9.422 1.886 1.263 0.0728 0.5273 -0.0315 40268TIP3 OH277377 8.482 6.821 8.915 0.3610 0.3857 0.5770 40268TIP3 H177378 8.482 6.872 8.996 -1.6836 -1.7171 2.0314 40268TIP3 H277379 8.536 6.745 8.934 -0.3578 -0.2664 0.0792 40269TIP3 OH277380 1.227 3.719 0.230 -0.1933 0.3418 -0.2520 40269TIP3 H177381 1.263 3.722 0.319 -1.9480 0.5861 0.4810 40269TIP3 H277382 1.225 3.625 0.208 2.9195 0.3734 -1.2487 40270TIP3 OH277383 1.816 10.042 1.605 0.2484 0.1214 -0.1513 40270TIP3 H177384 1.901 10.086 1.603 0.6448 -0.6163 -2.0198 40270TIP3 H277385 1.753 10.111 1.582 0.7266 0.0462 -1.8177 40271TIP3 OH277386 7.278 5.533 13.102 0.3801 0.2342 0.1901 40271TIP3 H177387 7.334 5.456 13.110 -0.0454 -0.1812 -0.6460 40271TIP3 H277388 7.227 5.518 13.022 -2.3375 -0.3662 1.8812 40272TIP3 OH277389 1.810 11.131 1.510 -0.2004 0.2370 -0.2546 40272TIP3 H177390 1.836 11.100 1.597 -0.8173 -2.7245 -1.0017 40272TIP3 H277391 1.879 11.192 1.485 0.0873 1.0571 2.2083 40273TIP3 OH277392 10.154 1.290 0.244 0.3936 -0.6438 -0.5869 40273TIP3 H177393 10.084 1.238 0.283 0.4678 -2.6579 -2.8798 40273TIP3 H277394 10.229 1.231 0.241 1.0712 0.2366 -1.5275 40274TIP3 OH277395 0.202 8.061 3.678 0.2990 -0.0562 -0.1903 40274TIP3 H177396 0.136 8.097 3.737 -0.5204 0.9502 -1.6378 40274TIP3 H277397 0.180 7.968 3.671 -0.8561 0.2163 -0.4499 40275TIP3 OH277398 2.293 8.573 9.752 -0.1382 -0.1837 -0.1547 40275TIP3 H177399 2.238 8.525 9.691 -0.1362 -0.2860 -0.0770 40275TIP3 H277400 2.352 8.507 9.788 -1.8004 -0.6958 1.8650 40276TIP3 OH277401 2.049 8.323 4.906 0.1837 -0.0488 0.0496 40276TIP3 H177402 2.139 8.332 4.938 0.0660 -1.2301 0.7521 40276TIP3 H277403 2.028 8.230 4.919 -0.8473 0.0395 -0.8813 40277TIP3 OH277404 1.829 5.266 9.099 0.2470 -0.5780 -0.3554 40277TIP3 H177405 1.840 5.254 9.005 1.4758 -1.0129 -0.1710 40277TIP3 H277406 1.760 5.203 9.123 0.9004 -1.4653 -0.7436 40278TIP3 OH277407 5.057 0.521 9.750 -0.1952 -0.1342 0.1157 40278TIP3 H177408 5.122 0.591 9.743 -0.6129 0.0762 -2.7969 40278TIP3 H277409 5.085 0.470 9.826 2.0512 1.2745 0.3263 40279TIP3 OH277410 7.349 9.717 1.328 0.5571 0.0382 0.5677 40279TIP3 H177411 7.415 9.647 1.322 -0.3468 -1.0546 2.4168 40279TIP3 H277412 7.322 9.733 1.238 1.3666 -1.4401 0.0325 40280TIP3 OH277413 5.063 10.570 3.383 -0.6227 -0.1177 0.4108 40280TIP3 H177414 4.992 10.523 3.428 -1.9732 -0.2817 -1.7435 40280TIP3 H277415 5.029 10.586 3.295 2.3436 -0.9541 -1.0136 40281TIP3 OH277416 2.355 0.934 3.447 -0.6235 -0.1569 -0.4093 40281TIP3 H177417 2.397 0.948 3.362 0.8339 2.1190 0.5997 40281TIP3 H277418 2.301 1.012 3.460 1.1110 0.7784 1.7699 40282TIP3 OH277419 7.664 3.673 1.829 0.2476 0.0563 0.1376 40282TIP3 H177420 7.645 3.615 1.755 -0.7464 -0.8969 1.0959 40282TIP3 H277421 7.591 3.735 1.830 -0.6474 -0.9669 1.2784 40283TIP3 OH277422 9.894 5.406 7.891 -0.6261 -0.2833 -0.3657 40283TIP3 H177423 9.976 5.379 7.933 -0.8551 -1.0748 -0.4104 40283TIP3 H277424 9.845 5.324 7.879 -2.3416 0.4017 1.5847 40284TIP3 OH277425 11.136 7.606 11.347 0.2817 -0.8865 0.1296 40284TIP3 H177426 11.216 7.571 11.387 0.6567 1.2143 1.3855 40284TIP3 H277427 11.066 7.579 11.406 0.6355 0.8232 1.4006 40285TIP3 OH277428 7.671 4.739 10.752 0.2899 -0.7022 -0.4053 40285TIP3 H177429 7.744 4.697 10.706 0.0882 0.3634 -1.7434 40285TIP3 H277430 7.709 4.820 10.788 -0.3311 0.1232 -1.5640 40286TIP3 OH277431 6.358 2.255 10.584 -0.5350 0.3358 0.3077 40286TIP3 H177432 6.371 2.270 10.491 -1.4522 -0.7867 -0.0273 40286TIP3 H277433 6.406 2.326 10.627 0.0295 0.7771 -1.0022 40287TIP3 OH277434 8.194 11.516 1.974 0.1957 0.1173 -0.2370 40287TIP3 H177435 8.276 11.491 2.018 0.5638 0.7380 -0.5470 40287TIP3 H277436 8.215 11.599 1.931 -0.7162 0.4750 0.0000 40288TIP3 OH277437 3.699 4.607 0.445 -0.1199 -0.2228 0.3472 40288TIP3 H177438 3.697 4.630 0.352 -0.6659 4.1241 1.2354 40288TIP3 H277439 3.635 4.537 0.453 0.1531 -0.9509 -2.5608 40289TIP3 OH277440 10.056 11.374 11.732 0.4410 0.8533 0.9208 40289TIP3 H177441 10.042 11.389 11.826 -0.4074 -0.5564 1.0540 40289TIP3 H277442 9.977 11.328 11.703 1.0603 0.5098 -0.2966 40290TIP3 OH277443 6.401 10.796 0.790 0.4417 0.2404 -0.1890 40290TIP3 H177444 6.344 10.873 0.782 -0.7985 -0.7254 -1.1205 40290TIP3 H277445 6.398 10.756 0.703 2.3954 0.0359 -0.1905 40291TIP3 OH277446 10.993 10.360 9.687 0.5541 0.2191 -0.2675 40291TIP3 H177447 11.007 10.272 9.653 -1.0528 0.8302 -2.7688 40291TIP3 H277448 10.960 10.346 9.776 -1.3497 -1.8268 -1.1939 40292TIP3 OH277449 0.719 4.705 9.618 0.4005 -0.3888 0.1703 40292TIP3 H177450 0.693 4.772 9.554 -0.4673 2.0897 2.9269 40292TIP3 H277451 0.770 4.642 9.566 -0.2408 1.4085 -2.9397 40293TIP3 OH277452 5.401 11.330 4.119 -0.5772 -0.2736 0.6138 40293TIP3 H177453 5.453 11.268 4.172 1.4082 -0.4833 -1.4050 40293TIP3 H277454 5.462 11.401 4.100 -1.9001 0.8129 0.3324 40294TIP3 OH277455 10.087 6.866 8.929 -0.2668 0.1297 -0.6628 40294TIP3 H177456 10.158 6.815 8.968 -0.1271 0.6207 -0.2675 40294TIP3 H277457 10.096 6.851 8.835 1.4070 1.5031 -0.7712 40295TIP3 OH277458 4.762 1.171 9.584 0.2758 0.0606 -0.5404 40295TIP3 H177459 4.766 1.266 9.573 -1.0111 0.2658 0.4881 40295TIP3 H277460 4.754 1.137 9.495 -1.2320 1.0551 -0.8252 40296TIP3 OH277461 9.307 7.307 4.231 0.4583 -0.3628 1.0438 40296TIP3 H177462 9.386 7.350 4.262 1.1071 -1.3222 0.7604 40296TIP3 H277463 9.291 7.236 4.293 1.5725 -2.0835 -0.5138 40297TIP3 OH277464 10.293 5.744 12.865 -0.1073 0.7080 -1.0990 40297TIP3 H177465 10.216 5.729 12.920 -1.9067 2.5584 -2.9485 40297TIP3 H277466 10.350 5.669 12.883 -2.8060 -1.3375 -0.4062 40298TIP3 OH277467 4.540 2.970 0.953 0.2545 0.4106 0.3915 40298TIP3 H177468 4.601 2.899 0.976 -0.0185 -1.1545 -2.9725 40298TIP3 H277469 4.594 3.032 0.903 -0.3684 0.2683 -0.4849 40299TIP3 OH277470 7.672 9.932 9.076 0.1825 0.5030 0.0068 40299TIP3 H177471 7.644 9.922 8.985 -0.5636 0.7490 0.1964 40299TIP3 H277472 7.742 9.868 9.088 0.4485 0.6377 -0.8048 40300TIP3 OH277473 7.553 3.280 0.312 0.5734 -0.3220 -0.4477 40300TIP3 H177474 7.602 3.271 0.230 0.2923 0.8431 -0.7652 40300TIP3 H277475 7.504 3.198 0.319 -0.0602 -0.1109 -1.9038 40301TIP3 OH277476 9.492 5.594 0.796 0.4395 -0.4520 -0.4099 40301TIP3 H177477 9.458 5.616 0.709 2.1578 -1.2816 -1.3362 40301TIP3 H277478 9.521 5.678 0.832 -0.8994 0.0034 -0.3190 40302TIP3 OH277479 5.533 8.533 9.738 -0.1862 -0.4058 -0.4341 40302TIP3 H177480 5.511 8.595 9.668 -1.1393 1.4370 1.3799 40302TIP3 H277481 5.449 8.502 9.770 0.2623 -1.7486 -0.5170 40303TIP3 OH277482 1.085 8.200 1.605 0.1013 -0.1194 -0.3655 40303TIP3 H177483 1.014 8.197 1.670 1.4051 0.1133 1.1360 40303TIP3 H277484 1.151 8.256 1.645 1.7654 -1.5017 -1.0537 40304TIP3 OH277485 7.800 6.692 11.295 0.4363 -0.4026 0.0724 40304TIP3 H177486 7.811 6.634 11.219 0.6467 -1.6648 1.0345 40304TIP3 H277487 7.843 6.774 11.268 1.2921 -1.1201 -0.8482 40305TIP3 OH277488 5.456 7.061 2.500 -0.0506 -0.0894 0.4182 40305TIP3 H177489 5.415 7.144 2.479 -0.4544 0.1740 2.0853 40305TIP3 H277490 5.496 7.075 2.586 1.6348 -1.0195 -0.1542 40306TIP3 OH277491 10.743 6.915 0.017 -0.3117 -0.3498 -0.5577 40306TIP3 H177492 10.724 6.824 -0.009 -2.1075 -0.6374 1.4821 40306TIP3 H277493 10.795 6.906 0.097 1.1415 0.4836 -1.3643 40307TIP3 OH277494 0.085 7.573 0.071 -0.2935 -0.6068 -0.1536 40307TIP3 H177495 0.160 7.515 0.058 0.8068 0.4321 1.2835 40307TIP3 H277496 0.123 7.658 0.090 -1.8707 0.4070 -1.2403 40308TIP3 OH277497 9.351 3.484 12.695 -0.1561 0.0961 0.4815 40308TIP3 H177498 9.376 3.438 12.615 -0.0146 -0.1742 0.6782 40308TIP3 H277499 9.377 3.575 12.681 -0.0896 0.0382 0.2405 40309TIP3 OH277500 9.792 3.257 10.524 0.3229 -0.6149 -0.0907 40309TIP3 H177501 9.727 3.193 10.495 -1.5442 0.9890 0.3541 40309TIP3 H277502 9.819 3.301 10.443 1.7208 -1.9792 -0.4184 40310TIP3 OH277503 3.562 0.349 2.666 -0.0821 -0.2968 -0.2413 40310TIP3 H177504 3.568 0.439 2.697 0.1064 0.2417 -1.7614 40310TIP3 H277505 3.516 0.303 2.736 -1.6279 1.3263 -0.1090 40311TIP3 OH277506 10.562 1.963 0.315 0.4077 0.1256 0.6049 40311TIP3 H177507 10.584 2.019 0.240 1.3973 -0.1989 0.6399 40311TIP3 H277508 10.495 2.013 0.363 -1.3783 -0.3457 -1.2957 40312TIP3 OH277509 0.393 2.581 4.121 0.3230 0.3567 0.3692 40312TIP3 H177510 0.331 2.566 4.193 0.1464 -1.9591 -0.1919 40312TIP3 H277511 0.425 2.671 4.135 -1.0168 0.5905 2.3000 40313TIP3 OH277512 7.631 4.283 1.424 -0.2769 -0.0794 -0.2657 40313TIP3 H177513 7.554 4.299 1.478 -0.2638 0.6190 -0.4443 40313TIP3 H277514 7.702 4.329 1.470 0.1984 -1.3318 0.2982 40314TIP3 OH277515 1.361 8.115 11.902 -0.4286 0.5417 0.1643 40314TIP3 H177516 1.417 8.191 11.919 1.4087 -0.5858 -0.5214 40314TIP3 H277517 1.379 8.055 11.974 -1.4768 0.5271 0.4297 40315TIP3 OH277518 3.458 11.635 12.197 -0.2387 0.4809 -0.0119 40315TIP3 H177519 3.505 11.694 12.137 2.5563 -0.6944 0.8577 40315TIP3 H277520 3.512 11.633 12.275 -2.9979 0.7546 2.0521 40316TIP3 OH277521 0.083 1.595 3.134 0.2716 0.5559 0.1279 40316TIP3 H177522 0.078 1.683 3.097 -3.9231 0.1617 -0.8111 40316TIP3 H277523 0.127 1.543 3.066 0.1839 1.4077 -0.5958 40317TIP3 OH277524 3.678 11.453 3.261 0.0252 -0.4863 0.3205 40317TIP3 H177525 3.628 11.469 3.181 0.7542 0.4593 0.0358 40317TIP3 H277526 3.765 11.487 3.243 0.7657 -1.9945 0.8591 40318TIP3 OH277527 10.482 0.312 9.548 -0.4560 -0.1287 -0.5010 40318TIP3 H177528 10.465 0.320 9.454 -0.8681 0.8205 -0.3572 40318TIP3 H277529 10.490 0.402 9.579 1.4784 -0.4574 0.0671 40319TIP3 OH277530 7.785 4.866 9.495 -0.6367 -0.0385 0.2905 40319TIP3 H177531 7.845 4.915 9.439 -0.3905 -0.0857 0.5104 40319TIP3 H277532 7.825 4.868 9.582 -0.1782 -1.3711 0.1309 40320TIP3 OH277533 10.916 0.747 2.826 -0.0888 0.5580 -0.9027 40320TIP3 H177534 11.002 0.720 2.794 -1.1840 -1.7389 -2.1818 40320TIP3 H277535 10.922 0.738 2.921 0.5548 -1.4410 -1.0840 40321TIP3 OH277536 8.844 5.022 9.718 0.7210 -0.2116 0.2954 40321TIP3 H177537 8.826 5.086 9.787 0.2082 -0.3354 0.2816 40321TIP3 H277538 8.939 5.020 9.711 0.8631 -1.2593 2.0146 40322TIP3 OH277539 3.345 0.654 8.789 -0.3800 -0.1664 -0.4376 40322TIP3 H177540 3.347 0.750 8.781 0.2183 -0.1030 0.2766 40322TIP3 H277541 3.271 0.627 8.735 0.0985 0.6054 -1.5315 40323TIP3 OH277542 4.601 6.757 0.941 0.1286 -0.3607 -0.0345 40323TIP3 H177543 4.584 6.851 0.948 1.2938 -0.1662 0.2671 40323TIP3 H277544 4.615 6.742 0.847 -0.9453 -0.4098 -0.2054 40324TIP3 OH277545 1.356 1.605 3.250 -0.2577 0.1864 -0.0492 40324TIP3 H177546 1.283 1.606 3.187 -2.6076 0.9062 2.4826 40324TIP3 H277547 1.351 1.519 3.291 2.1653 -0.8335 -1.6729 40325TIP3 OH277548 9.897 0.909 9.702 0.5222 -0.4761 0.0084 40325TIP3 H177549 9.804 0.888 9.711 0.3511 0.4279 0.5533 40325TIP3 H277550 9.914 0.905 9.608 -0.2957 0.2134 -0.1818 40326TIP3 OH277551 7.146 10.583 2.100 0.2131 -0.3416 -0.1824 40326TIP3 H177552 7.172 10.566 2.190 -1.3193 3.3987 1.2066 40326TIP3 H277553 7.208 10.650 2.070 0.3095 -1.0853 -1.7300 40327TIP3 OH277554 11.667 2.215 9.103 0.0642 -0.4928 -0.0616 40327TIP3 H177555 11.729 2.289 9.103 0.1142 -0.5189 0.7340 40327TIP3 H277556 11.612 2.230 9.027 -0.0363 0.4732 0.1777 40328TIP3 OH277557 4.979 10.401 2.247 -0.5130 -0.2516 -0.0671 40328TIP3 H177558 4.988 10.344 2.324 -0.9155 -0.2559 -0.0215 40328TIP3 H277559 5.061 10.450 2.244 -0.2309 -0.7035 -0.0012 40329TIP3 OH277560 5.918 9.536 9.863 -0.3378 -0.0582 -0.1497 40329TIP3 H177561 5.977 9.499 9.928 0.1589 -0.9464 -1.0613 40329TIP3 H277562 5.965 9.611 9.828 -0.3447 0.0593 0.0926 40330TIP3 OH277563 8.212 8.448 2.451 0.0656 -0.2163 -0.3302 40330TIP3 H177564 8.149 8.377 2.441 0.7074 -0.9736 0.7757 40330TIP3 H277565 8.171 8.508 2.514 -0.0853 -0.0602 -0.5746 40331TIP3 OH277566 3.550 5.772 10.838 0.0449 0.0547 -0.6759 40331TIP3 H177567 3.546 5.804 10.748 -0.3724 1.3694 -0.2040 40331TIP3 H277568 3.606 5.694 10.833 0.5310 0.4658 -1.9595 40332TIP3 OH277569 7.193 2.688 1.346 0.9013 0.2910 -0.2174 40332TIP3 H177570 7.221 2.774 1.315 0.7440 0.0166 -1.1444 40332TIP3 H277571 7.207 2.691 1.440 2.5588 0.7355 -0.4429 40333TIP3 OH277572 11.148 6.103 8.676 0.6155 0.5811 0.2621 40333TIP3 H177573 11.180 6.040 8.611 -1.0278 -0.3225 0.2716 40333TIP3 H277574 11.146 6.055 8.758 -1.4260 0.3261 0.1182 40334TIP3 OH277575 6.777 1.708 8.929 -0.4422 0.4764 0.6607 40334TIP3 H177576 6.852 1.764 8.951 0.4910 -1.5785 3.4238 40334TIP3 H277577 6.817 1.625 8.903 -1.7947 0.1650 -0.5364 40335TIP3 OH277578 4.912 10.082 12.185 -0.3732 0.6191 0.2490 40335TIP3 H177579 4.984 10.134 12.149 0.0859 0.7353 1.2887 40335TIP3 H277580 4.917 10.097 12.280 -2.2069 1.1975 0.2977 40336TIP3 OH277581 1.154 10.946 9.278 -0.2650 -0.0555 -0.4322 40336TIP3 H177582 1.126 11.028 9.238 1.5315 1.5560 1.4165 40336TIP3 H277583 1.193 10.972 9.362 0.3321 -2.8115 0.2446 40337TIP3 OH277584 6.734 5.224 4.838 0.2642 -0.0601 -0.3665 40337TIP3 H177585 6.785 5.260 4.910 0.1996 0.8304 -0.7555 40337TIP3 H277586 6.645 5.257 4.853 -0.0342 -0.9331 -0.1426 40338TIP3 OH277587 2.227 0.325 12.574 0.7352 -1.2036 0.0091 40338TIP3 H177588 2.293 0.257 12.585 0.8845 -0.8610 1.4190 40338TIP3 H277589 2.253 0.394 12.635 -0.2370 -0.5342 -0.3107 40339TIP3 OH277590 5.925 0.754 0.671 -0.0761 0.3627 -0.4979 40339TIP3 H177591 5.844 0.793 0.705 0.8693 1.4505 0.5854 40339TIP3 H277592 5.958 0.817 0.608 1.5348 1.5055 1.3650 40340TIP3 OH277593 4.156 4.076 3.714 0.0692 -0.2134 -0.4232 40340TIP3 H177594 4.089 4.032 3.662 -1.5391 -0.8248 1.9769 40340TIP3 H277595 4.138 4.169 3.702 -2.2811 -0.3453 1.2800 40341TIP3 OH277596 6.916 5.520 9.913 -0.5975 -0.4419 0.0960 40341TIP3 H177597 6.828 5.550 9.937 -0.6697 -0.4172 -0.1906 40341TIP3 H277598 6.920 5.429 9.942 0.7794 0.6911 4.0456 40342TIP3 OH277599 7.389 7.796 11.451 0.3543 0.5488 -0.2040 40342TIP3 H177600 7.480 7.771 11.464 1.1107 1.4862 -3.0360 40342TIP3 H277601 7.339 7.729 11.498 2.4517 -0.8271 0.2019 40343TIP3 OH277602 8.500 2.320 3.989 -0.1417 0.1511 -0.0265 40343TIP3 H177603 8.482 2.261 3.916 -0.4599 0.8728 -0.5406 40343TIP3 H277604 8.427 2.305 4.050 0.4306 -0.8765 0.4339 40344TIP3 OH277605 6.745 6.788 1.940 0.2218 -0.5548 0.1226 40344TIP3 H177606 6.818 6.791 1.879 -1.0559 1.1065 -1.4388 40344TIP3 H277607 6.668 6.774 1.885 -0.8332 -0.5505 1.5272 40345TIP3 OH277608 7.427 6.482 3.946 -0.9267 0.2408 -0.1436 40345TIP3 H177609 7.481 6.418 3.901 -1.5737 1.3373 -2.6715 40345TIP3 H277610 7.369 6.431 4.003 0.1825 -1.1810 -0.2565 40346TIP3 OH277611 11.109 7.064 11.172 -0.8995 -0.1365 -0.7441 40346TIP3 H177612 11.174 7.002 11.205 -1.2739 -0.2459 -0.1927 40346TIP3 H277613 11.038 7.060 11.236 -0.0672 2.3510 0.4507 40347TIP3 OH277614 6.264 7.839 2.093 0.2073 0.2044 -0.2078 40347TIP3 H177615 6.197 7.794 2.146 0.6852 -1.5123 -0.9806 40347TIP3 H277616 6.347 7.803 2.125 0.7479 1.8105 0.2698 40348TIP3 OH277617 6.034 6.185 4.608 0.1271 -0.0963 0.3064 40348TIP3 H177618 6.012 6.098 4.641 0.8674 -0.1905 0.5744 40348TIP3 H277619 6.088 6.169 4.530 -0.6711 0.1263 -0.3031 40349TIP3 OH277620 8.177 1.950 0.903 0.2851 0.1515 0.2044 40349TIP3 H177621 8.164 1.874 0.847 -1.6864 0.6632 -0.1222 40349TIP3 H277622 8.136 1.927 0.986 -0.7376 0.9888 -0.0446 40350TIP3 OH277623 2.121 6.807 9.789 -0.0582 0.2022 0.0671 40350TIP3 H177624 2.112 6.836 9.698 1.8046 1.0135 0.1041 40350TIP3 H277625 2.212 6.778 9.796 -0.5053 -1.0094 1.3789 40351TIP3 OH277626 1.997 7.809 8.777 0.6634 -0.2762 0.5350 40351TIP3 H177627 1.964 7.799 8.866 0.3127 -0.0532 0.4343 40351TIP3 H277628 2.047 7.890 8.778 0.8206 -0.3729 0.5739 40352TIP3 OH277629 6.993 8.623 2.592 -0.3675 0.1567 0.1698 40352TIP3 H177630 7.079 8.663 2.584 0.0224 -0.6587 0.1934 40352TIP3 H277631 7.006 8.531 2.567 -1.0810 -0.1473 0.8598 40353TIP3 OH277632 5.775 8.756 3.701 0.1617 -0.4162 0.9385 40353TIP3 H177633 5.804 8.817 3.633 -1.6118 1.4011 1.7053 40353TIP3 H277634 5.854 8.737 3.751 0.7272 1.7124 0.9818 40354TIP3 OH277635 7.935 9.866 11.575 0.1998 -0.3116 -0.1254 40354TIP3 H177636 7.943 9.774 11.597 1.5744 0.2877 2.1343 40354TIP3 H277637 7.849 9.891 11.609 0.4261 -0.4417 0.5548 40355TIP3 OH277638 0.010 9.058 8.330 -0.4282 0.2099 0.2587 40355TIP3 H177639 0.077 9.095 8.386 0.1003 0.6670 -0.6551 40355TIP3 H277640 -0.030 9.133 8.286 -1.8260 -0.0098 1.0746 40356TIP3 OH277641 2.772 3.922 0.488 0.0426 -0.2078 0.4532 40356TIP3 H177642 2.819 3.907 0.570 0.3999 0.1879 0.3233 40356TIP3 H277643 2.681 3.938 0.515 -0.1028 -1.3241 0.6783 40357TIP3 OH277644 4.015 2.152 4.267 0.0744 0.5447 0.3023 40357TIP3 H177645 3.936 2.202 4.249 -0.5683 -0.5019 0.1297 40357TIP3 H277646 3.985 2.079 4.321 1.1513 0.8841 1.4134 40358TIP3 OH277647 9.844 2.393 12.882 0.8531 0.1222 -0.0870 40358TIP3 H177648 9.829 2.389 12.976 1.6775 0.4966 0.0687 40358TIP3 H277649 9.792 2.468 12.853 -0.6852 -0.9548 -0.2076 40359TIP3 OH277650 3.289 6.331 12.670 0.3129 0.3448 0.6017 40359TIP3 H177651 3.380 6.357 12.654 0.3140 0.0851 0.1916 40359TIP3 H277652 3.237 6.407 12.642 0.3312 0.0141 -0.3449 40360TIP3 OH277653 8.427 6.190 10.549 0.1174 -0.2617 0.2804 40360TIP3 H177654 8.507 6.148 10.581 -1.3145 -2.6516 1.0007 40360TIP3 H277655 8.364 6.118 10.543 -1.7983 1.4280 -0.9052 40361TIP3 OH277656 5.517 0.335 12.237 0.0378 0.1074 -0.5445 40361TIP3 H177657 5.485 0.259 12.287 -0.5874 -0.3304 -1.5646 40361TIP3 H277658 5.537 0.400 12.304 -0.9909 -0.3748 0.2774 40362TIP3 OH277659 8.616 10.314 1.753 0.0659 -0.4849 0.4281 40362TIP3 H177660 8.647 10.400 1.724 0.9319 -0.9215 0.0119 40362TIP3 H277661 8.615 10.321 1.849 -0.5304 0.1982 0.3824 40363TIP3 OH277662 8.232 5.594 0.793 0.8487 0.1326 0.1854 40363TIP3 H177663 8.171 5.534 0.835 1.0376 -0.7761 -0.7907 40363TIP3 H277664 8.186 5.677 0.788 1.0169 0.4509 2.6610 40364TIP3 OH277665 1.834 7.398 0.795 0.6035 0.1779 -0.2974 40364TIP3 H177666 1.881 7.332 0.846 -0.3372 -0.1308 0.1867 40364TIP3 H277667 1.743 7.367 0.793 0.3314 0.9773 -0.8617 40365TIP3 OH277668 11.311 6.813 9.984 -0.5126 -0.7594 0.6561 40365TIP3 H177669 11.373 6.828 9.912 0.6249 -0.0919 1.7329 40365TIP3 H277670 11.363 6.826 10.063 -2.6366 2.6220 1.7006 40366TIP3 OH277671 2.656 5.448 10.981 0.5142 0.5220 -0.5699 40366TIP3 H177672 2.716 5.374 10.987 -0.7108 -0.4631 -0.1666 40366TIP3 H277673 2.713 5.524 10.966 1.8451 -0.3861 -0.2467 40367TIP3 OH277674 3.037 10.028 11.637 -0.1134 -0.4334 -0.3467 40367TIP3 H177675 3.048 10.086 11.712 -0.1635 -0.0344 -0.6440 40367TIP3 H277676 3.124 10.022 11.598 0.7589 -3.3596 1.6662 40368TIP3 OH277677 5.896 9.272 11.855 0.2975 0.4764 -0.7300 40368TIP3 H177678 5.872 9.190 11.813 0.7884 0.4245 -0.9178 40368TIP3 H277679 5.972 9.250 11.909 0.7139 0.9046 -1.1380 40369TIP3 OH277680 11.158 9.866 9.409 0.0435 -0.3256 0.0462 40369TIP3 H177681 11.215 9.855 9.333 0.5379 -2.0320 0.6183 40369TIP3 H277682 11.083 9.809 9.391 -0.7985 0.7699 -0.0270 40370TIP3 OH277683 1.382 10.448 2.484 0.2223 -0.0776 0.1349 40370TIP3 H177684 1.300 10.444 2.533 0.1248 0.5936 0.0448 40370TIP3 H277685 1.370 10.387 2.412 -0.3915 0.3694 -0.1535 40371TIP3 OH277686 4.757 5.699 2.951 -0.3480 -0.4023 0.3434 40371TIP3 H177687 4.757 5.617 2.902 1.4098 -0.3215 0.1402 40371TIP3 H277688 4.666 5.730 2.946 -0.6200 -1.3399 -1.2550 40372TIP3 OH277689 9.789 2.891 11.911 0.6993 -0.2185 -0.3620 40372TIP3 H177690 9.802 2.847 11.995 1.7261 3.3645 1.5688 40372TIP3 H277691 9.869 2.872 11.861 1.6234 0.3510 0.8632 40373TIP3 OH277692 3.000 8.489 13.189 -0.0983 0.4608 -0.5294 40373TIP3 H177693 3.040 8.416 13.140 -0.0580 1.1656 -1.5826 40373TIP3 H277694 3.075 8.537 13.225 -0.1071 0.2548 -0.2336 40374TIP3 OH277695 8.686 7.152 9.369 0.2188 0.3017 -0.2333 40374TIP3 H177696 8.631 7.074 9.370 0.6633 -0.0433 1.6595 40374TIP3 H277697 8.722 7.157 9.458 0.3975 2.5270 -0.3782 40375TIP3 OH277698 7.199 3.746 9.262 -0.9214 -0.3389 -0.0744 40375TIP3 H177699 7.204 3.678 9.194 1.3542 -0.4418 0.1246 40375TIP3 H277700 7.234 3.825 9.220 -1.3594 0.1167 0.4042 40376TIP3 OH277701 9.375 5.448 0.339 -0.4481 -0.0667 -0.2410 40376TIP3 H177702 9.326 5.444 0.421 1.3874 1.2698 0.9895 40376TIP3 H277703 9.361 5.537 0.308 0.2236 -0.0541 -0.5113 40377TIP3 OH277704 5.752 0.116 0.990 -0.0305 0.4708 0.6748 40377TIP3 H177705 5.800 0.197 0.976 0.7747 0.1112 1.2736 40377TIP3 H277706 5.690 0.137 1.061 -0.9565 0.9976 -0.2514 40378TIP3 OH277707 7.762 9.730 12.384 -0.8515 -0.2125 0.1185 40378TIP3 H177708 7.776 9.644 12.425 -0.2304 -0.9060 -1.4447 40378TIP3 H277709 7.839 9.781 12.409 -0.5590 -0.5700 -0.0399 40379TIP3 OH277710 8.289 3.336 1.432 -0.1552 -0.2135 0.8796 40379TIP3 H177711 8.341 3.291 1.365 -0.9343 -0.6356 0.5378 40379TIP3 H277712 8.310 3.290 1.513 -0.3084 -0.6529 0.6746 40380TIP3 OH277713 6.279 8.470 5.480 0.0161 -0.4388 -0.2719 40380TIP3 H177714 6.307 8.440 5.566 2.1591 1.7304 -0.0967 40380TIP3 H277715 6.359 8.468 5.427 -0.5419 1.2396 -1.2619 40381TIP3 OH277716 3.070 1.957 0.071 -0.3443 0.1235 0.0160 40381TIP3 H177717 3.025 1.982 -0.010 1.7352 2.5617 -0.5094 40381TIP3 H277718 3.145 1.906 0.042 1.2687 2.2645 0.1440 40382TIP3 OH277719 6.953 6.458 11.263 -0.2444 0.1676 -0.4503 40382TIP3 H177720 6.934 6.368 11.292 2.9871 -0.3719 0.3781 40382TIP3 H277721 6.927 6.513 11.337 1.1677 -0.5123 0.6020 40383TIP3 OH277722 6.684 11.202 10.624 -0.3513 -0.1574 0.3911 40383TIP3 H177723 6.759 11.259 10.606 0.7719 -2.1016 -1.4294 40383TIP3 H277724 6.647 11.237 10.706 1.6579 1.7266 0.5867 40384TIP3 OH277725 0.983 9.011 9.128 0.4894 0.4143 -0.5962 40384TIP3 H177726 1.074 8.982 9.122 -0.1099 -1.8526 0.1449 40384TIP3 H277727 0.955 9.021 9.038 1.6107 1.7523 -0.8350 40385TIP3 OH277728 11.086 10.123 2.123 -0.2240 0.0728 -0.4252 40385TIP3 H177729 11.080 10.074 2.041 -1.0643 1.4767 -1.2421 40385TIP3 H277730 11.174 10.104 2.155 -0.0727 -0.9411 -1.3507 40386TIP3 OH277731 10.509 9.929 3.541 -1.1039 -0.2505 0.2515 40386TIP3 H177732 10.473 9.889 3.463 -0.5330 0.0317 -0.1657 40386TIP3 H277733 10.514 10.023 3.520 -0.8266 -0.1891 0.5746 40387TIP3 OH277734 8.674 9.413 2.488 -0.1212 -0.2425 0.1554 40387TIP3 H177735 8.700 9.345 2.426 -0.0434 -0.4997 0.4717 40387TIP3 H277736 8.648 9.487 2.433 0.1398 -0.4011 -0.1813 40388TIP3 OH277737 3.338 10.311 11.108 -0.2995 0.3480 -0.2621 40388TIP3 H177738 3.431 10.290 11.096 -0.5894 -1.6349 0.4847 40388TIP3 H277739 3.326 10.394 11.062 1.5374 -0.0484 -1.6048 40389TIP3 OH277740 4.511 9.660 3.372 0.1835 -0.0868 -0.4906 40389TIP3 H177741 4.428 9.616 3.389 0.0921 0.5834 0.9407 40389TIP3 H277742 4.521 9.720 3.445 1.0217 1.2060 -1.6352 40390TIP3 OH277743 7.391 0.996 4.438 0.0283 0.2049 -0.2374 40390TIP3 H177744 7.384 1.065 4.372 -0.0118 1.1302 0.7110 40390TIP3 H277745 7.405 1.043 4.520 -1.2660 -0.8561 0.6207 40391TIP3 OH277746 0.174 3.296 0.785 -0.5072 -0.1459 0.0711 40391TIP3 H177747 0.084 3.313 0.755 -1.0487 -0.3188 1.4987 40391TIP3 H277748 0.227 3.301 0.706 -1.6352 0.9727 -0.6602 40392TIP3 OH277749 6.769 0.415 3.714 0.1843 0.0447 -0.2957 40392TIP3 H177750 6.748 0.419 3.621 4.1500 -0.3554 -1.3881 40392TIP3 H277751 6.788 0.323 3.731 -1.7129 -0.1134 1.3172 40393TIP3 OH277752 5.248 6.296 9.200 0.4716 -0.2720 0.1933 40393TIP3 H177753 5.335 6.286 9.163 0.3202 -0.5176 -0.1007 40393TIP3 H277754 5.189 6.295 9.125 0.3161 1.3677 0.2612 40394TIP3 OH277755 0.483 4.658 13.014 -0.3106 0.3526 -0.4749 40394TIP3 H177756 0.554 4.717 13.038 0.4530 -0.6738 -0.1408 40394TIP3 H277757 0.507 4.624 12.927 -0.5747 0.2946 -0.5263 40395TIP3 OH277758 11.657 10.647 1.935 0.1426 -0.3678 -0.0443 40395TIP3 H177759 11.640 10.734 1.899 1.7068 -0.0171 -0.0231 40395TIP3 H277760 11.610 10.587 1.878 0.4967 0.3678 -1.1388 40396TIP3 OH277761 7.584 3.563 10.226 -0.2663 -0.9937 0.2733 40396TIP3 H177762 7.521 3.587 10.158 -1.0148 -1.2800 0.8496 40396TIP3 H277763 7.669 3.565 10.182 -0.5606 0.3510 -0.2838 40397TIP3 OH277764 6.948 9.672 3.611 0.4988 -0.7091 0.2951 40397TIP3 H177765 7.041 9.662 3.589 0.1486 -0.4495 -1.5000 40397TIP3 H277766 6.948 9.724 3.691 1.9139 -0.7827 0.3701 40398TIP3 OH277767 5.126 0.915 9.560 0.2691 -0.2688 0.4001 40398TIP3 H177768 5.161 0.852 9.498 2.5071 -1.1434 2.3998 40398TIP3 H277769 5.169 0.998 9.538 -1.5522 0.3170 -1.2815 40399TIP3 OH277770 6.977 6.833 3.044 -0.6566 0.2030 -0.2573 40399TIP3 H177771 7.016 6.764 3.097 0.5272 -0.9117 -2.4313 40399TIP3 H277772 6.962 6.905 3.105 0.5245 -1.0333 1.5758 40400TIP3 OH277773 4.224 7.243 10.591 -0.5677 -0.2417 -0.0133 40400TIP3 H177774 4.181 7.325 10.566 -0.8171 -0.2227 0.4615 40400TIP3 H277775 4.153 7.179 10.594 -0.2620 -0.6647 -1.1445 40401TIP3 OH277776 0.009 8.904 1.030 0.3287 -0.0369 -0.3138 40401TIP3 H177777 -0.012 8.919 0.938 -0.2280 0.5374 -0.1017 40401TIP3 H277778 0.099 8.936 1.039 0.7106 -0.9192 -0.8458 40402TIP3 OH277779 3.044 3.262 10.417 0.2798 0.6082 0.2076 40402TIP3 H177780 3.091 3.198 10.472 1.3644 0.2693 -1.0644 40402TIP3 H277781 3.082 3.346 10.442 -0.1521 0.6055 0.8897 40403TIP3 OH277782 5.687 11.458 10.649 -0.2104 0.4288 -0.0404 40403TIP3 H177783 5.616 11.462 10.585 0.3905 0.5226 -0.7083 40403TIP3 H277784 5.655 11.398 10.716 -0.4405 -0.4892 -0.9460 40404TIP3 OH277785 10.662 8.176 3.547 -0.3943 -0.0114 0.2781 40404TIP3 H177786 10.645 8.084 3.529 1.4450 -0.3614 0.1134 40404TIP3 H277787 10.669 8.182 3.642 0.5887 -0.2868 0.2367 40405TIP3 OH277788 11.502 6.999 12.448 0.2563 -0.5482 -0.1217 40405TIP3 H177789 11.471 6.976 12.361 -1.3550 -2.5320 0.9017 40405TIP3 H277790 11.434 7.057 12.483 1.3386 0.9892 -0.4527 40406TIP3 OH277791 0.065 1.243 3.787 0.0915 -0.0256 -0.0114 40406TIP3 H177792 0.116 1.166 3.813 -0.5925 -0.6012 -0.3543 40406TIP3 H277793 0.041 1.285 3.870 1.3723 0.4381 0.1546 40407TIP3 OH277794 5.960 4.635 3.181 -0.9104 0.2192 -0.4037 40407TIP3 H177795 5.874 4.618 3.220 -0.7745 1.6057 0.5597 40407TIP3 H277796 5.966 4.731 3.179 -0.0284 0.1606 -1.9194 40408TIP3 OH277797 7.424 11.399 9.167 -0.0580 -0.1014 -0.0514 40408TIP3 H177798 7.442 11.364 9.254 1.8968 2.4787 0.7113 40408TIP3 H277799 7.332 11.426 9.170 0.2145 0.7441 1.5381 40409TIP3 OH277800 0.857 1.767 1.755 0.5703 -0.0346 -0.7595 40409TIP3 H177801 0.870 1.706 1.828 0.4946 2.4844 1.5372 40409TIP3 H277802 0.943 1.778 1.717 1.3124 0.9709 1.0640 40410TIP3 OH277803 10.354 8.200 12.269 0.5554 -0.8738 -0.0752 40410TIP3 H177804 10.448 8.210 12.257 0.4573 3.3431 0.9205 40410TIP3 H277805 10.316 8.236 12.189 -0.1569 -0.1920 0.5520 40411TIP3 OH277806 2.455 4.708 2.736 0.7575 0.1736 0.0909 40411TIP3 H177807 2.445 4.680 2.827 1.2575 -1.9474 -0.4554 40411TIP3 H277808 2.371 4.747 2.713 -1.0873 -3.4839 0.1082 40412TIP3 OH277809 8.539 0.633 1.186 0.5732 0.3825 0.7342 40412TIP3 H177810 8.618 0.662 1.139 1.6138 -1.9490 0.9099 40412TIP3 H277811 8.570 0.614 1.274 -0.2151 -0.5043 0.8275 40413TIP3 OH277812 2.499 7.271 2.372 0.1715 -0.2680 -0.1414 40413TIP3 H177813 2.553 7.350 2.372 -0.6021 0.2735 0.3208 40413TIP3 H277814 2.508 7.235 2.461 -0.0063 -0.3365 -0.1506 40414TIP3 OH277815 8.654 6.757 9.931 0.0924 0.2985 0.0695 40414TIP3 H177816 8.648 6.791 10.020 0.7720 -0.8590 0.5873 40414TIP3 H277817 8.734 6.704 9.932 -1.2436 -1.8323 -0.4879 40415TIP3 OH277818 1.555 3.893 0.808 0.0629 0.4753 -0.1605 40415TIP3 H177819 1.473 3.906 0.760 -1.6382 -1.7553 1.8676 40415TIP3 H277820 1.527 3.860 0.894 3.0928 -2.9038 -0.2502 40416TIP3 OH277821 6.994 10.590 11.806 -0.1190 -0.1874 -0.1743 40416TIP3 H177822 6.955 10.674 11.782 -0.5055 -0.4536 -0.5056 40416TIP3 H277823 7.065 10.612 11.866 -0.3908 0.3533 -0.0467 40417TIP3 OH277824 0.547 3.026 9.184 0.6286 0.3757 -0.1939 40417TIP3 H177825 0.456 3.054 9.184 0.1986 -0.9039 0.9943 40417TIP3 H277826 0.592 3.089 9.240 0.4282 0.8653 -0.5818 40418TIP3 OH277827 5.410 4.663 1.696 0.1408 0.5443 0.5620 40418TIP3 H177828 5.403 4.587 1.754 -0.9411 1.0205 1.0880 40418TIP3 H277829 5.326 4.665 1.650 0.8289 0.4098 -0.7553 40419TIP3 OH277830 0.998 5.140 0.711 -0.3097 -0.3773 -0.3225 40419TIP3 H177831 0.908 5.149 0.744 0.2077 1.2086 0.7327 40419TIP3 H277832 1.051 5.193 0.770 1.2472 -0.7651 -1.3200 40420TIP3 OH277833 5.793 6.318 11.149 0.0702 -0.4351 0.2253 40420TIP3 H177834 5.849 6.365 11.088 -1.3087 1.0916 0.0631 40420TIP3 H277835 5.854 6.270 11.206 1.5112 0.8751 -0.1520 40421TIP3 OH277836 9.583 9.377 1.585 -0.2335 0.0186 -0.5112 40421TIP3 H177837 9.675 9.350 1.585 -0.4576 -1.2497 3.4476 40421TIP3 H277838 9.584 9.468 1.616 -0.3029 0.5856 -2.0517 40422TIP3 OH277839 7.254 1.916 2.347 0.1163 -0.5695 0.5917 40422TIP3 H177840 7.186 1.984 2.340 0.7630 0.0408 0.0796 40422TIP3 H277841 7.308 1.929 2.270 0.2144 -1.7328 0.4549 40423TIP3 OH277842 1.659 10.576 3.157 0.1969 -0.4962 0.4940 40423TIP3 H177843 1.650 10.543 3.068 0.8665 -2.1253 1.0019 40423TIP3 H277844 1.748 10.611 3.162 0.6925 -1.7698 0.9270 40424TIP3 OH277845 8.102 1.979 0.481 -0.5733 0.3821 0.2739 40424TIP3 H177846 8.116 1.887 0.456 -0.9425 0.8594 -1.9361 40424TIP3 H277847 8.040 1.976 0.553 -1.1016 -1.1011 -0.2131 40425TIP3 OH277848 4.621 7.594 9.123 -0.5945 0.2743 0.2655 40425TIP3 H177849 4.666 7.677 9.141 -1.1042 0.2399 1.7545 40425TIP3 H277850 4.528 7.617 9.120 -0.7154 -0.2027 0.3765 40426TIP3 OH277851 7.466 3.950 2.878 -0.7170 0.7214 0.2111 40426TIP3 H177852 7.488 3.857 2.873 -1.1328 0.6833 -1.5593 40426TIP3 H277853 7.484 3.974 2.969 0.0980 -0.9054 0.5186 40427TIP3 OH277854 4.548 3.242 9.189 -0.3809 -0.5388 -0.5045 40427TIP3 H177855 4.524 3.332 9.168 -1.5514 -0.6347 0.3349 40427TIP3 H277856 4.588 3.248 9.276 0.4085 -0.7149 -0.8472 40428TIP3 OH277857 11.654 9.348 0.224 -0.3280 0.0702 -0.1901 40428TIP3 H177858 11.687 9.366 0.137 -1.5976 1.6587 -0.3982 40428TIP3 H277859 11.709 9.400 0.282 -0.6571 0.5068 -0.2588 40429TIP3 OH277860 0.936 9.985 2.098 -0.5199 -0.4414 -0.2253 40429TIP3 H177861 0.977 9.899 2.105 0.2967 -0.0927 -0.5649 40429TIP3 H277862 0.888 9.982 2.015 -1.1053 -0.8114 0.1175 40430TIP3 OH277863 6.866 2.630 11.171 -0.6146 0.1398 0.1841 40430TIP3 H177864 6.829 2.546 11.144 0.1886 0.4627 -2.1141 40430TIP3 H277865 6.893 2.672 11.089 -2.6598 3.4704 1.0590 40431TIP3 OH277866 6.535 8.512 5.423 0.2023 1.1679 -0.2651 40431TIP3 H177867 6.596 8.514 5.350 1.2348 0.2955 0.5495 40431TIP3 H277868 6.546 8.597 5.466 1.1290 0.8756 0.0928 40432TIP3 OH277869 6.976 0.342 11.011 -0.0290 -0.2216 -0.3623 40432TIP3 H177870 6.967 0.268 11.070 -2.2131 1.3260 1.4262 40432TIP3 H277871 6.890 0.353 10.972 0.6585 0.4774 -1.7523 40433TIP3 OH277872 9.585 1.315 2.943 0.5205 -0.2884 -0.0940 40433TIP3 H177873 9.556 1.223 2.938 -1.1959 0.2085 0.0261 40433TIP3 H277874 9.634 1.329 2.862 0.5070 -1.2175 -0.2734 40434TIP3 OH277875 3.672 9.273 13.164 0.5586 -0.5505 -0.3654 40434TIP3 H177876 3.672 9.179 13.146 1.7868 -1.3512 3.0566 40434TIP3 H277877 3.764 9.293 13.184 -0.1700 0.5722 2.2028 40435TIP3 OH277878 10.226 6.027 3.229 -0.0918 0.4103 -0.0147 40435TIP3 H177879 10.245 6.112 3.190 1.1343 -0.8798 -2.5292 40435TIP3 H277880 10.312 5.995 3.260 -0.5482 0.0945 0.9737 40436TIP3 OH277881 9.679 3.264 8.813 0.0565 0.0065 0.0108 40436TIP3 H177882 9.686 3.175 8.779 0.1082 -0.5466 1.3922 40436TIP3 H277883 9.740 3.267 8.886 0.4697 1.3638 -0.3610 40437TIP3 OH277884 7.332 0.584 0.051 0.3110 -0.1159 0.7035 40437TIP3 H177885 7.399 0.540 -0.000 -0.1034 -0.6283 0.5887 40437TIP3 H277886 7.340 0.547 0.139 -0.3732 -0.8065 0.4824 40438TIP3 OH277887 2.008 6.786 9.131 -0.5958 0.3752 0.0620 40438TIP3 H177888 1.981 6.816 9.218 0.4193 -0.2034 0.5927 40438TIP3 H277889 2.052 6.702 9.147 -0.3896 0.2707 -1.0076 40439TIP3 OH277890 8.867 3.796 11.742 -0.1006 0.0514 -0.0053 40439TIP3 H177891 8.851 3.708 11.709 -1.0046 -0.1961 1.0180 40439TIP3 H277892 8.960 3.797 11.764 -0.2511 -0.9466 0.7594 40440TIP3 OH277893 1.387 1.003 1.163 -0.4086 -0.0627 0.5953 40440TIP3 H177894 1.413 0.921 1.121 0.4015 0.7808 -0.6269 40440TIP3 H277895 1.291 1.000 1.165 -0.4745 -0.2477 -1.1413 40441TIP3 OH277896 8.463 4.713 3.489 0.5983 -0.3628 -0.6131 40441TIP3 H177897 8.390 4.654 3.509 0.1401 -0.5508 -2.6619 40441TIP3 H277898 8.481 4.757 3.573 0.2068 -2.5482 0.6976 40442TIP3 OH277899 10.939 2.316 3.943 0.2097 0.2221 0.2592 40442TIP3 H177900 10.982 2.271 3.870 -2.3419 -0.7844 -0.7307 40442TIP3 H277901 10.962 2.264 4.020 -2.8885 -3.2509 -0.8775 40443TIP3 OH277902 5.388 11.428 3.047 -0.1689 0.2029 0.2396 40443TIP3 H177903 5.351 11.505 3.003 0.9920 1.0979 0.7974 40443TIP3 H277904 5.321 11.360 3.035 -1.5198 1.4639 0.2861 40444TIP3 OH277905 7.288 1.553 4.071 -0.2699 0.0662 -0.1103 40444TIP3 H177906 7.259 1.574 4.160 2.1020 0.6483 0.6071 40444TIP3 H277907 7.271 1.459 4.062 -1.6269 0.2300 0.4964 40445TIP3 OH277908 5.173 6.512 0.205 0.1191 0.7222 -0.3814 40445TIP3 H177909 5.128 6.499 0.289 0.0754 -1.3576 -0.6509 40445TIP3 H277910 5.250 6.564 0.226 0.1487 0.1683 0.9760 40446TIP3 OH277911 8.688 10.199 10.393 0.3772 -0.3050 -0.2134 40446TIP3 H177912 8.622 10.158 10.449 -1.1882 0.9419 -1.0820 40446TIP3 H277913 8.688 10.145 10.313 1.7376 -1.3523 0.4369 40447TIP3 OH277914 4.524 0.374 2.706 0.5016 -0.6142 -0.1419 40447TIP3 H177915 4.518 0.432 2.631 1.7174 -1.9591 -1.3540 40447TIP3 H277916 4.574 0.423 2.771 2.3753 -0.5827 -1.5066 40448TIP3 OH277917 6.932 6.221 12.442 -0.2849 -0.1803 -0.2607 40448TIP3 H177918 6.990 6.150 12.417 -0.3857 0.1320 -1.4402 40448TIP3 H277919 6.845 6.192 12.414 -0.5750 -0.2762 0.7139 40449TIP3 OH277920 5.927 0.834 8.272 0.2590 -0.2745 -0.3540 40449TIP3 H177921 6.002 0.785 8.304 -0.1725 -1.9100 -1.6582 40449TIP3 H277922 5.903 0.791 8.190 -3.1888 -1.0329 0.8500 40450TIP3 OH277923 6.934 1.017 10.585 0.2389 0.0191 0.3728 40450TIP3 H177924 6.979 0.974 10.657 -1.0128 -2.1152 -0.0505 40450TIP3 H277925 6.873 1.077 10.628 0.2200 -0.4808 1.0607 40451TIP3 OH277926 9.227 1.519 1.384 -0.1469 -0.5763 0.1730 40451TIP3 H177927 9.244 1.563 1.467 -2.4771 0.4574 0.1893 40451TIP3 H277928 9.217 1.591 1.321 -2.9243 -1.0443 -0.0226 40452TIP3 OH277929 10.298 1.309 12.654 -0.3353 0.1880 -0.0342 40452TIP3 H177930 10.256 1.380 12.607 -0.9373 -0.8375 -1.0945 40452TIP3 H277931 10.233 1.239 12.656 0.3509 -0.4564 0.6948 40453TIP3 OH277932 6.090 0.260 10.742 0.0467 0.0258 0.3404 40453TIP3 H177933 6.148 0.197 10.785 0.5285 0.8620 0.9694 40453TIP3 H277934 6.131 0.345 10.760 -0.6532 0.5243 -0.3715 40454TIP3 OH277935 3.158 2.648 2.341 -0.0057 -0.0455 0.7304 40454TIP3 H177936 3.215 2.677 2.412 1.1706 0.0141 -0.1933 40454TIP3 H277937 3.216 2.643 2.265 -1.4028 0.8061 -0.4487 40455TIP3 OH277938 0.154 1.842 0.614 -0.3092 -0.8156 0.2851 40455TIP3 H177939 0.223 1.814 0.674 0.2124 0.0526 0.1094 40455TIP3 H277940 0.201 1.868 0.535 -0.9244 -1.1337 -0.1897 40456TIP3 OH277941 3.288 11.631 2.124 -0.3389 0.9891 0.0778 40456TIP3 H177942 3.262 11.664 2.038 1.1074 0.1762 -0.7135 40456TIP3 H277943 3.267 11.538 2.122 -0.3190 0.9676 0.6242 40457TIP3 OH277944 1.642 6.512 11.964 -0.1338 0.3989 0.6232 40457TIP3 H177945 1.724 6.554 11.990 0.9056 -2.6573 2.9046 40457TIP3 H277946 1.575 6.556 12.016 0.8522 -0.2837 2.5880 40458TIP3 OH277947 7.367 5.548 10.407 0.3219 -0.1744 0.5985 40458TIP3 H177948 7.390 5.568 10.498 2.2344 -1.2727 0.4247 40458TIP3 H277949 7.351 5.453 10.407 -0.7601 -0.0062 -0.0129 40459TIP3 OH277950 7.602 7.258 2.417 -1.3286 -0.0809 0.1408 40459TIP3 H177951 7.677 7.290 2.367 -1.4217 0.2353 0.2001 40459TIP3 H277952 7.634 7.179 2.461 -0.6081 0.7938 1.2479 40460TIP3 OH277953 4.781 3.379 4.594 0.1155 0.0088 0.2454 40460TIP3 H177954 4.831 3.358 4.516 -0.3893 0.7303 -0.2807 40460TIP3 H277955 4.751 3.469 4.581 1.9931 1.0392 2.3063 40461TIP3 OH277956 4.392 3.361 9.972 0.0107 0.6114 0.3045 40461TIP3 H177957 4.403 3.273 10.008 0.7873 1.2203 1.6384 40461TIP3 H277958 4.444 3.361 9.892 -0.0741 -0.1646 0.2393 40462TIP3 OH277959 10.730 6.426 3.096 -0.2143 0.2994 -0.0160 40462TIP3 H177960 10.724 6.330 3.096 0.4822 0.2239 -1.5938 40462TIP3 H277961 10.800 6.445 3.158 1.4026 -0.4157 -1.5157 40463TIP3 OH277962 4.769 5.973 10.985 0.4615 0.2049 0.1671 40463TIP3 H177963 4.740 6.061 10.960 1.6713 0.6083 0.1288 40463TIP3 H277964 4.714 5.915 10.933 0.7036 0.9714 -0.9966 40464TIP3 OH277965 5.242 4.362 4.089 0.7461 0.4550 0.9236 40464TIP3 H177966 5.278 4.297 4.029 -2.1465 -2.4857 2.0699 40464TIP3 H277967 5.303 4.363 4.163 1.3553 -0.1654 0.4399 40465TIP3 OH277968 11.410 8.265 3.141 0.3070 0.8299 0.6303 40465TIP3 H177969 11.384 8.354 3.116 -2.5101 0.0949 0.5992 40465TIP3 H277970 11.329 8.225 3.172 1.1992 -2.1316 -0.5404 40466TIP3 OH277971 9.594 7.363 11.151 -0.2447 -0.3854 0.1105 40466TIP3 H177972 9.580 7.276 11.113 2.0059 -0.3102 -1.0435 40466TIP3 H277973 9.680 7.389 11.119 -0.4236 1.8420 1.2973 40467TIP3 OH277974 6.450 8.680 0.839 -0.2153 0.4129 0.2184 40467TIP3 H177975 6.543 8.694 0.821 -0.2551 1.2554 0.6003 40467TIP3 H277976 6.418 8.766 0.868 -0.9801 -0.0091 0.6648 40468TIP3 OH277977 1.330 7.293 1.649 0.2375 -0.5311 -0.0716 40468TIP3 H177978 1.341 7.288 1.554 0.1914 0.3207 -0.1301 40468TIP3 H277979 1.328 7.387 1.668 -0.5393 -0.6877 0.6815 40469TIP3 OH277980 11.381 11.457 3.035 -0.0452 0.4845 0.4651 40469TIP3 H177981 11.435 11.534 3.018 0.5294 0.3702 1.6918 40469TIP3 H277982 11.438 11.382 3.017 0.4647 0.3639 2.4156 40470TIP3 OH277983 7.836 9.606 0.157 0.0125 0.4447 0.7342 40470TIP3 H177984 7.905 9.543 0.138 -0.9419 -0.8963 1.5278 40470TIP3 H277985 7.848 9.675 0.092 1.3718 -0.3195 0.1276 40471TIP3 OH277986 5.136 10.473 11.090 0.5955 0.4400 0.4385 40471TIP3 H177987 5.231 10.475 11.102 0.7111 -0.0673 -0.3335 40471TIP3 H277988 5.123 10.481 10.996 -0.0657 -0.9642 0.3848 40472TIP3 OH277989 0.167 5.228 12.470 0.2632 -0.2767 -0.3779 40472TIP3 H177990 0.142 5.215 12.378 -1.3471 0.3448 -0.0512 40472TIP3 H277991 0.096 5.280 12.507 0.0139 -1.9499 1.6628 40473TIP3 OH277992 8.513 5.527 8.167 -0.2097 0.1115 0.1147 40473TIP3 H177993 8.444 5.477 8.211 0.7790 0.2518 1.9124 40473TIP3 H277994 8.469 5.604 8.132 -0.7106 1.2511 2.9926 40474TIP3 OH277995 0.992 2.913 3.240 -0.0997 0.6086 -0.3085 40474TIP3 H177996 0.997 2.817 3.234 0.0899 0.5700 0.4183 40474TIP3 H277997 0.925 2.937 3.176 -2.2947 -0.2749 1.4985 40475TIP3 OH277998 4.977 5.173 8.755 0.1392 0.3918 0.1379 40475TIP3 H177999 5.047 5.227 8.792 -1.0919 0.6041 2.3297 40475TIP3 H278000 4.913 5.237 8.722 -0.3959 0.2720 0.9179 40476TIP3 OH278001 4.965 5.632 12.854 -0.0585 -0.5041 0.1066 40476TIP3 H178002 5.022 5.557 12.841 -0.6252 -1.0896 0.8454 40476TIP3 H278003 4.880 5.604 12.819 -0.9351 -1.1799 2.5203 40477TIP3 OH278004 3.492 6.417 1.932 -0.2230 1.4149 0.2240 40477TIP3 H178005 3.557 6.347 1.919 -0.0718 1.5791 0.0805 40477TIP3 H278006 3.473 6.448 1.844 -0.0451 1.7721 0.3089 40478TIP3 OH278007 8.002 11.049 11.084 0.2578 0.5547 0.0699 40478TIP3 H178008 7.990 10.974 11.025 -0.2434 0.9469 -0.3447 40478TIP3 H278009 7.990 11.125 11.027 -3.0613 0.9919 1.1508 40479TIP3 OH278010 1.738 6.927 8.630 0.7478 -0.4219 0.2512 40479TIP3 H178011 1.644 6.926 8.608 0.9979 1.1392 -1.1062 40479TIP3 H278012 1.758 6.837 8.656 -1.0110 -0.8996 0.0734 40480TIP3 OH278013 0.401 7.765 1.837 0.1711 0.2191 -0.1886 40480TIP3 H178014 0.386 7.831 1.904 -0.3474 -0.2882 0.2072 40480TIP3 H278015 0.460 7.701 1.878 -1.8073 -1.2222 0.5937 40481TIP3 OH278016 2.254 1.767 3.536 -0.2838 -0.0945 -0.0478 40481TIP3 H178017 2.316 1.741 3.605 -0.6406 -0.8864 -0.0161 40481TIP3 H278018 2.198 1.832 3.578 -0.3083 -0.3508 0.3209 40482TIP3 OH278019 7.645 1.250 11.623 0.3892 0.4692 -0.4429 40482TIP3 H178020 7.640 1.268 11.716 -0.8307 0.3165 -0.4588 40482TIP3 H278021 7.736 1.222 11.608 0.1851 -1.1257 0.9857 40483TIP3 OH278022 4.685 8.512 12.235 0.3587 -0.1502 0.0266 40483TIP3 H178023 4.753 8.449 12.259 2.3871 1.6803 -0.5785 40483TIP3 H278024 4.645 8.474 12.157 1.0306 -1.0382 0.0881 40484TIP3 OH278025 9.819 9.391 0.078 0.4465 0.0928 0.1453 40484TIP3 H178026 9.833 9.308 0.125 -0.2660 -0.2700 -0.2587 40484TIP3 H278027 9.789 9.364 -0.009 0.3061 0.7764 -0.0252 40485TIP3 OH278028 5.755 2.272 9.669 -0.1118 -0.4291 -0.2976 40485TIP3 H178029 5.774 2.364 9.690 2.3614 -1.1320 0.8830 40485TIP3 H278030 5.687 2.247 9.732 -1.6019 0.8195 -1.3291 40486TIP3 OH278031 1.246 0.113 12.368 0.1277 -0.7555 0.4005 40486TIP3 H178032 1.234 0.194 12.318 1.0275 -0.0669 1.2449 40486TIP3 H278033 1.329 0.077 12.335 -0.3768 -1.4726 -0.1254 40487TIP3 OH278034 7.174 11.470 10.089 0.0574 0.0649 -0.8490 40487TIP3 H178035 7.164 11.435 10.178 0.1085 0.1107 -0.8245 40487TIP3 H278036 7.218 11.554 10.102 -2.9589 1.7355 -0.6283 40488TIP3 OH278037 0.375 6.100 12.212 0.5992 0.0550 -0.7473 40488TIP3 H178038 0.367 6.117 12.306 -0.6432 -1.9102 -0.4416 40488TIP3 H278039 0.303 6.151 12.173 -2.0917 -2.8466 -0.0062 40489TIP3 OH278040 11.652 2.621 1.320 0.0297 0.0573 -0.7337 40489TIP3 H178041 11.568 2.667 1.313 0.4116 0.7833 -0.5754 40489TIP3 H278042 11.628 2.532 1.346 -0.6278 0.5558 0.4538 40490TIP3 OH278043 6.384 0.902 0.122 0.8620 -0.2227 -0.4867 40490TIP3 H178044 6.336 0.913 0.040 1.1791 -1.7040 -0.9001 40490TIP3 H278045 6.400 0.808 0.128 -0.8476 -0.4631 2.2209 40491TIP3 OH278046 7.262 7.356 11.459 0.4274 -0.2933 0.1358 40491TIP3 H178047 7.250 7.392 11.371 -0.7870 0.0883 0.4321 40491TIP3 H278048 7.253 7.261 11.447 -1.0351 -0.1692 -0.0008 40492TIP3 OH278049 2.426 1.374 8.665 -0.2212 -0.3098 0.2502 40492TIP3 H178050 2.357 1.440 8.664 -0.3674 -0.4640 -0.2314 40492TIP3 H278051 2.505 1.422 8.640 -0.1159 -0.0971 0.9736 40493TIP3 OH278052 10.964 9.198 3.097 0.5275 0.4876 -0.0343 40493TIP3 H178053 10.896 9.208 3.164 -1.9093 -0.2787 -2.2075 40493TIP3 H278054 10.936 9.257 3.027 0.2653 -2.1768 -2.3117 40494TIP3 OH278055 7.240 8.951 1.719 0.2742 -0.5506 -0.1968 40494TIP3 H178056 7.224 9.045 1.710 0.8107 -0.5046 -0.6866 40494TIP3 H278057 7.166 8.909 1.676 0.1791 -0.3558 -0.2232 40495TIP3 OH278058 4.022 11.213 4.535 0.1339 0.7313 0.6909 40495TIP3 H178059 3.965 11.142 4.566 -0.5928 0.8128 -0.3906 40495TIP3 H278060 3.974 11.252 4.462 0.8376 1.9079 0.8325 40496TIP3 OH278061 6.067 1.439 12.695 0.4120 -0.8090 -0.2485 40496TIP3 H178062 6.039 1.350 12.715 0.9724 -0.6289 1.4580 40496TIP3 H278063 5.985 1.486 12.677 -0.1079 -1.1242 1.1880 40497TIP3 OH278064 4.297 7.781 10.082 -0.6855 -0.2479 0.2748 40497TIP3 H178065 4.252 7.852 10.037 1.3844 0.4816 -0.7798 40497TIP3 H278066 4.370 7.758 10.025 -0.5410 -2.3869 1.1951 40498TIP3 OH278067 8.062 11.049 4.374 -0.4351 0.6675 -0.1255 40498TIP3 H178068 8.027 11.003 4.298 0.6739 0.7004 -0.6710 40498TIP3 H278069 8.030 11.138 4.365 1.7304 1.3388 -1.9664 40499TIP3 OH278070 5.769 4.730 10.768 0.3102 0.7391 0.4377 40499TIP3 H178071 5.722 4.728 10.685 -1.7883 3.1820 1.4330 40499TIP3 H278072 5.723 4.668 10.824 1.2549 -0.3347 0.0765 40500TIP3 OH278073 7.749 11.524 0.429 -0.4041 -0.0686 -1.0334 40500TIP3 H178074 7.676 11.585 0.426 1.6252 2.8447 2.0710 40500TIP3 H278075 7.744 11.485 0.517 -0.7909 -3.5420 -2.4047 40501TIP3 OH278076 3.165 11.394 10.260 0.3252 0.6105 0.1902 40501TIP3 H178077 3.178 11.340 10.338 -0.8421 1.9202 1.3439 40501TIP3 H278078 3.074 11.424 10.266 -0.3645 -0.5617 -2.5699 40502TIP3 OH278079 0.238 7.112 10.775 -0.3118 0.0013 0.1378 40502TIP3 H178080 0.272 7.104 10.686 0.1215 -0.3893 0.3360 40502TIP3 H278081 0.307 7.160 10.823 -0.4121 -0.0502 0.3367 40503TIP3 OH278082 0.597 2.834 2.949 -0.3958 0.4931 -0.2561 40503TIP3 H178083 0.507 2.866 2.936 -0.9305 -1.5929 -2.6173 40503TIP3 H278084 0.585 2.742 2.976 1.0083 -0.0380 -1.3587 40504TIP3 OH278085 2.621 7.355 10.670 0.2116 0.3962 0.0109 40504TIP3 H178086 2.680 7.331 10.599 0.2638 -1.9901 0.7582 40504TIP3 H278087 2.635 7.448 10.683 0.7966 0.7422 -2.5368 40505TIP3 OH278088 3.893 8.787 3.523 0.2288 -0.1045 -0.1703 40505TIP3 H178089 3.846 8.705 3.510 0.5516 -0.1477 -1.1693 40505TIP3 H278090 3.932 8.806 3.438 -0.5245 1.5273 -0.1888 40506TIP3 OH278091 4.057 6.353 12.494 0.4630 0.0721 -0.7235 40506TIP3 H178092 3.978 6.308 12.524 0.7539 -0.3017 -0.5072 40506TIP3 H278093 4.123 6.333 12.560 1.0763 -0.6513 -1.5287 40507TIP3 OH278094 1.242 11.785 10.410 0.3148 -0.3686 -0.2253 40507TIP3 H178095 1.316 11.802 10.351 -0.0149 -0.6176 -0.7209 40507TIP3 H278096 1.243 11.690 10.423 -0.5608 -0.5128 -1.1069 40508TIP3 OH278097 1.041 4.953 12.770 -0.2241 -0.3513 0.0326 40508TIP3 H178098 1.116 4.983 12.823 -0.3055 -0.1480 0.0359 40508TIP3 H278099 0.966 4.998 12.809 -0.6375 -1.9919 1.2404 40509TIP3 OH278100 11.045 4.510 12.292 0.0459 -0.0859 -0.7324 40509TIP3 H178101 11.060 4.433 12.348 2.5866 -0.5130 -1.9012 40509TIP3 H278102 11.010 4.474 12.211 -1.9170 0.3838 -0.1693 40510TIP3 OH278103 0.888 7.779 12.896 0.0883 -0.2739 -0.1966 40510TIP3 H178104 0.944 7.831 12.954 1.7144 -0.6760 -1.3346 40510TIP3 H278105 0.852 7.711 12.953 2.7797 -1.5510 0.1843 40511TIP3 OH278106 0.585 1.570 2.663 -0.2591 -0.5249 -0.4830 40511TIP3 H178107 0.656 1.588 2.603 1.1235 -0.3546 1.1265 40511TIP3 H278108 0.625 1.576 2.750 -2.2493 -0.3696 0.4805 40512TIP3 OH278109 9.409 4.418 10.312 -0.1565 -0.1203 0.2224 40512TIP3 H178110 9.441 4.413 10.221 -0.6812 1.3868 -0.0667 40512TIP3 H278111 9.324 4.462 10.305 -0.6027 -0.7502 1.3729 40513TIP3 OH278112 0.189 4.471 12.252 -0.0772 0.3491 0.1860 40513TIP3 H178113 0.136 4.462 12.331 -0.6173 -1.2464 -0.3084 40513TIP3 H278114 0.136 4.526 12.194 -0.6516 -0.1909 0.1773 40514TIP3 OH278115 9.265 0.471 0.733 -0.8806 -0.3147 -0.5697 40514TIP3 H178116 9.267 0.564 0.751 -1.9317 -0.3326 -0.3235 40514TIP3 H278117 9.248 0.465 0.639 0.7880 -0.2608 -0.9041 40515TIP3 OH278118 6.844 3.866 1.128 -0.4417 -0.3235 -0.9393 40515TIP3 H178119 6.927 3.903 1.097 0.0633 -2.1659 -1.9702 40515TIP3 H278120 6.798 3.841 1.047 -2.0840 0.7924 -0.3833 40516TIP3 OH278121 9.520 0.748 10.126 0.1809 0.7369 -0.1859 40516TIP3 H178122 9.604 0.783 10.154 0.1409 1.6203 -1.0950 40516TIP3 H278123 9.457 0.782 10.190 0.6950 -1.5107 1.6630 40517TIP3 OH278124 6.626 0.316 12.112 -0.2967 -0.1899 0.1171 40517TIP3 H178125 6.626 0.387 12.047 0.5105 -2.3594 -2.4300 40517TIP3 H278126 6.557 0.341 12.174 -1.9765 1.4689 -2.2361 40518TIP3 OH278127 9.715 2.253 11.008 -0.0683 0.1733 0.3819 40518TIP3 H178128 9.802 2.265 11.044 0.7783 -1.6078 -0.9155 40518TIP3 H278129 9.690 2.165 11.036 -1.1790 0.4055 0.1671 40519TIP3 OH278130 3.052 9.126 12.763 -0.4787 0.4688 -0.1115 40519TIP3 H178131 3.045 9.033 12.784 2.1394 0.1662 -0.1440 40519TIP3 H278132 2.984 9.168 12.815 0.0215 -1.1875 2.0446 40520TIP3 OH278133 3.857 1.185 1.905 0.2716 0.0638 0.3783 40520TIP3 H178134 3.787 1.123 1.926 1.8152 -2.2483 -0.8206 40520TIP3 H278135 3.924 1.168 1.971 0.7175 0.4202 0.0213 40521TIP3 OH278136 0.388 9.115 1.424 -0.3111 -0.5121 -0.8380 40521TIP3 H178137 0.365 9.192 1.374 -0.2146 -0.9711 -1.5979 40521TIP3 H278138 0.483 9.108 1.416 -0.1230 0.1306 0.4786 40522TIP3 OH278139 11.314 4.905 11.463 0.0644 0.0516 0.0607 40522TIP3 H178140 11.294 4.815 11.435 1.7866 -0.5615 0.7154 40522TIP3 H278141 11.232 4.936 11.501 -0.2510 -1.6885 0.9280 40523TIP3 OH278142 3.910 3.239 9.050 0.0013 -0.7036 -0.0952 40523TIP3 H178143 3.974 3.167 9.047 -0.4781 -1.1800 0.6624 40523TIP3 H278144 3.870 3.239 8.963 1.1214 -0.2946 -0.6399 40524TIP3 OH278145 2.753 7.467 4.142 0.0542 -0.2454 0.0142 40524TIP3 H178146 2.659 7.476 4.125 -0.4255 -2.0913 1.3296 40524TIP3 H278147 2.774 7.540 4.200 -0.4972 0.3792 -0.5632 40525TIP3 OH278148 3.464 7.017 0.576 0.3334 0.4025 -0.4908 40525TIP3 H178149 3.416 6.935 0.585 0.2384 0.5763 0.8187 40525TIP3 H278150 3.397 7.081 0.552 0.0479 0.4726 0.4581 40526TIP3 OH278151 8.441 0.821 3.953 0.1605 -0.5192 0.2590 40526TIP3 H178152 8.419 0.879 4.027 -2.0284 0.1146 -0.8179 40526TIP3 H278153 8.492 0.750 3.993 0.8333 0.8630 2.0133 40527TIP3 OH278154 0.070 11.031 9.814 -0.2741 -0.2572 -0.0438 40527TIP3 H178155 0.083 10.937 9.825 1.7338 0.0940 1.0837 40527TIP3 H278156 0.081 11.068 9.902 -0.1168 1.1164 -0.6107 40528TIP3 OH278157 7.045 10.128 4.296 0.3142 0.1308 0.4595 40528TIP3 H178158 7.082 10.164 4.216 0.2520 -1.6662 -0.4260 40528TIP3 H278159 6.981 10.194 4.324 -2.2139 -0.6109 -2.9013 40529TIP3 OH278160 6.839 1.767 8.365 0.6171 0.2658 -0.6123 40529TIP3 H178161 6.762 1.789 8.311 -1.3656 -3.1925 0.4945 40529TIP3 H278162 6.897 1.721 8.305 0.9168 1.1349 -0.9989 40530TIP3 OH278163 3.570 5.600 1.816 0.6775 0.1333 -0.2791 40530TIP3 H178164 3.607 5.597 1.728 -0.0376 2.1401 -0.6965 40530TIP3 H278165 3.646 5.598 1.874 1.1300 -2.4134 -0.8242 40531TIP3 OH278166 10.605 8.284 10.961 -0.3520 0.3295 0.1255 40531TIP3 H178167 10.658 8.324 11.030 -0.0778 0.3154 -0.0753 40531TIP3 H278168 10.578 8.200 10.998 -2.0502 1.2285 1.0773 40532TIP3 OH278169 6.240 7.619 0.793 -0.1996 -0.0303 -0.6151 40532TIP3 H178170 6.168 7.611 0.731 -0.8604 0.5266 0.0649 40532TIP3 H278171 6.315 7.647 0.740 -0.1844 -1.6226 -1.5075 40533TIP3 OH278172 9.979 1.661 1.526 0.1779 -0.4052 -0.5338 40533TIP3 H178173 10.020 1.748 1.525 -1.2741 0.4575 2.4632 40533TIP3 H278174 10.051 1.601 1.506 1.6975 1.3396 -0.6258 40534TIP3 OH278175 1.440 0.552 12.591 0.3165 -0.0379 -0.3107 40534TIP3 H178176 1.497 0.607 12.645 -1.8009 1.2509 0.7922 40534TIP3 H278177 1.492 0.475 12.572 3.4299 2.2069 -1.8285 40535TIP3 OH278178 3.333 8.972 0.604 -0.7014 -0.0350 -0.1311 40535TIP3 H178179 3.264 9.020 0.559 -1.4138 0.1429 1.1189 40535TIP3 H278180 3.414 9.003 0.564 -1.3614 -1.0888 -2.4257 40536TIP3 OH278181 6.794 2.961 1.999 0.2646 0.4056 0.5242 40536TIP3 H178182 6.786 2.896 1.928 -1.6033 1.4502 -0.3072 40536TIP3 H278183 6.742 2.924 2.070 0.4118 0.3231 0.5894 40537TIP3 OH278184 6.360 11.421 13.036 -0.0067 -0.5938 -0.0881 40537TIP3 H178185 6.441 11.431 12.986 0.3128 1.4347 0.7465 40537TIP3 H278186 6.381 11.355 13.103 0.0752 -2.0773 -1.5150 40538TIP3 OH278187 10.513 0.669 11.247 0.9919 -0.5261 0.0930 40538TIP3 H178188 10.452 0.609 11.204 -0.9449 0.4048 1.3887 40538TIP3 H278189 10.599 0.633 11.229 -0.0625 -4.2224 1.4698 40539TIP3 OH278190 6.425 9.043 0.308 -0.0402 -0.4878 -0.6158 40539TIP3 H178191 6.510 9.028 0.265 0.3821 0.3452 -0.0990 40539TIP3 H278192 6.434 9.003 0.394 -0.1124 -0.2668 -0.5040 40540TIP3 OH278193 5.853 0.866 1.353 -0.3349 -0.0928 -0.2578 40540TIP3 H178194 5.791 0.812 1.402 0.3767 1.3271 2.4120 40540TIP3 H278195 5.798 0.929 1.305 -1.0437 0.6438 1.4455 40541TIP3 OH278196 5.973 4.485 10.352 0.2590 0.9188 0.8254 40541TIP3 H178197 6.041 4.522 10.296 -0.3445 -0.7449 -1.1110 40541TIP3 H278198 6.021 4.444 10.425 1.2824 0.5023 -0.0589 40542TIP3 OH278199 3.007 8.043 9.009 -0.2957 -0.5359 0.3936 40542TIP3 H178200 2.983 8.114 9.069 0.8162 1.2469 -1.1447 40542TIP3 H278201 3.040 8.088 8.931 -0.6510 -2.7654 -1.1371 40543TIP3 OH278202 8.767 6.226 12.954 -0.3759 0.0378 -0.1894 40543TIP3 H178203 8.687 6.243 12.905 -0.7116 1.1426 0.6845 40543TIP3 H278204 8.757 6.138 12.988 0.0193 -0.8983 -2.3321 40544TIP3 OH278205 3.787 10.438 12.300 -0.5328 0.3055 -0.1077 40544TIP3 H178206 3.727 10.506 12.333 0.8251 0.9313 1.1917 40544TIP3 H278207 3.736 10.392 12.233 -2.1157 1.4431 0.2443 40545TIP3 OH278208 3.553 7.515 1.384 0.1649 0.0929 -0.7830 40545TIP3 H178209 3.515 7.428 1.384 -1.7422 0.8465 0.8799 40545TIP3 H278210 3.645 7.500 1.407 -0.3425 -1.4188 0.4493 40546TIP3 OH278211 1.691 7.843 8.154 0.6102 -1.3078 0.1324 40546TIP3 H178212 1.717 7.921 8.203 1.8299 -1.4105 -0.3147 40546TIP3 H278213 1.610 7.815 8.195 -0.6543 1.0201 -0.5820 40547TIP3 OH278214 9.641 4.388 1.556 0.2062 -0.2901 0.3074 40547TIP3 H178215 9.611 4.470 1.594 -2.3290 -1.0962 0.2720 40547TIP3 H278216 9.633 4.324 1.628 -0.9693 -1.0858 -0.4857 40548TIP3 OH278217 1.746 3.821 2.330 0.7200 -0.2770 0.2140 40548TIP3 H178218 1.831 3.861 2.316 0.4416 0.4692 0.6203 40548TIP3 H278219 1.684 3.879 2.285 0.2315 0.1584 1.4061 40549TIP3 OH278220 5.764 1.751 2.694 0.5500 -0.3175 -0.4781 40549TIP3 H178221 5.693 1.799 2.737 2.0120 0.1037 1.6182 40549TIP3 H278222 5.782 1.801 2.614 -0.4925 0.3963 -0.2909 40550TIP3 OH278223 9.317 8.838 2.024 -0.0071 -0.1061 -0.2592 40550TIP3 H178224 9.338 8.844 1.931 -0.6074 -1.0010 -0.4686 40550TIP3 H278225 9.398 8.811 2.066 0.7428 1.9447 -0.2607 40551TIP3 OH278226 11.467 7.435 2.977 -0.2290 -0.5993 0.2220 40551TIP3 H178227 11.397 7.457 2.916 -0.1821 -2.0819 -0.4133 40551TIP3 H278228 11.442 7.477 3.059 -1.0654 0.1724 -0.4188 40552TIP3 OH278229 1.884 6.210 8.403 0.3867 0.2685 0.3642 40552TIP3 H178230 1.949 6.153 8.445 -0.3513 0.6596 2.1302 40552TIP3 H278231 1.820 6.150 8.365 -0.1730 -0.1159 1.8675 40553TIP3 OH278232 0.821 0.675 2.544 0.4010 0.3912 -0.6590 40553TIP3 H178233 0.766 0.670 2.466 0.5815 0.8410 -0.8192 40553TIP3 H278234 0.837 0.584 2.568 -2.2712 0.2087 0.7433 40554TIP3 OH278235 7.282 1.881 10.048 -0.3674 -0.3067 0.0405 40554TIP3 H178236 7.196 1.859 10.082 0.7799 -2.4743 1.8637 40554TIP3 H278237 7.316 1.799 10.012 1.8200 -0.2007 1.6191 40555TIP3 OH278238 1.519 11.832 11.550 0.0752 -0.4473 -0.1698 40555TIP3 H178239 1.576 11.780 11.608 0.9296 1.0415 0.3660 40555TIP3 H278240 1.441 11.778 11.540 0.8908 -1.8106 0.4244 40556TIP3 OH278241 2.585 9.371 13.001 0.2419 -0.4615 -0.1599 40556TIP3 H178242 2.656 9.434 13.002 -1.3004 1.3455 0.0017 40556TIP3 H278243 2.564 9.359 12.908 -1.7144 2.0171 -0.1401 40557TIP3 OH278244 1.701 3.121 4.537 0.5492 -0.4184 0.0138 40557TIP3 H178245 1.638 3.054 4.565 -0.9454 1.5208 1.6054 40557TIP3 H278246 1.664 3.203 4.569 2.8465 1.0748 -0.9213 40558TIP3 OH278247 8.744 2.230 12.247 0.0686 -0.0978 0.0418 40558TIP3 H178248 8.838 2.238 12.229 0.3132 -1.9637 0.2393 40558TIP3 H278249 8.736 2.243 12.341 0.6543 -3.1098 0.6109 40559TIP3 OH278250 5.017 3.384 4.719 -0.1058 0.6176 0.5300 40559TIP3 H178251 4.991 3.406 4.809 1.0158 -0.8610 1.2755 40559TIP3 H278252 4.937 3.396 4.667 -1.2534 -0.0742 2.0306 40560TIP3 OH278253 3.037 9.911 12.105 -0.4270 -0.4948 -0.3810 40560TIP3 H178254 3.061 9.881 12.017 0.6247 1.5686 -0.8652 40560TIP3 H278255 3.098 9.864 12.163 -0.3958 -1.0585 -0.8582 40561TIP3 OH278256 9.688 2.759 3.820 -0.6754 -0.1384 -0.1231 40561TIP3 H178257 9.667 2.736 3.729 -0.3415 0.4865 -0.3687 40561TIP3 H278258 9.616 2.722 3.871 -0.5786 -0.9771 -0.5837 40562TIP3 OH278259 11.058 7.224 0.633 -0.0939 -0.5932 -0.3408 40562TIP3 H178260 11.017 7.211 0.548 0.9371 -0.5039 -0.8735 40562TIP3 H278261 11.144 7.262 0.613 -0.0630 -0.0153 0.7722 40563TIP3 OH278262 5.190 4.773 12.119 -0.5691 0.0904 -0.0905 40563TIP3 H178263 5.168 4.860 12.151 -2.3691 -0.1819 -0.4654 40563TIP3 H278264 5.179 4.779 12.024 -2.7644 -1.0261 0.0363 40564TIP3 OH278265 9.034 4.846 1.970 -0.0058 -0.3494 -0.2070 40564TIP3 H178266 9.031 4.852 2.065 -1.1397 0.9116 -0.3078 40564TIP3 H278267 9.030 4.936 1.939 0.7100 -0.7132 -1.4584 40565TIP3 OH278268 10.877 0.669 0.450 -0.3816 0.3915 -0.5650 40565TIP3 H178269 10.878 0.721 0.370 -3.0666 1.3704 -0.0882 40565TIP3 H278270 10.831 0.588 0.425 -2.5366 1.3016 0.2058 40566TIP3 OH278271 6.933 10.818 11.497 -0.7157 0.3443 -0.2102 40566TIP3 H178272 7.012 10.826 11.550 -1.3209 1.3855 0.5989 40566TIP3 H278273 6.963 10.786 11.413 0.2755 -1.4852 0.7734 40567TIP3 OH278274 5.922 9.046 11.424 0.2010 0.1286 0.7594 40567TIP3 H178275 5.991 9.104 11.459 0.9395 0.7595 -1.5903 40567TIP3 H278276 5.850 9.105 11.404 0.9402 0.3059 -1.6051 40568TIP3 OH278277 6.482 2.540 0.468 0.2344 0.8324 0.2017 40568TIP3 H178278 6.400 2.501 0.437 0.4996 0.7690 -0.4346 40568TIP3 H278279 6.535 2.551 0.389 0.7426 1.1114 0.5730 40569TIP3 OH278280 0.193 6.814 0.391 -0.7217 0.2545 0.4285 40569TIP3 H178281 0.209 6.786 0.482 -0.8730 1.3420 0.8040 40569TIP3 H278282 0.103 6.847 0.392 -0.0885 2.1132 0.3821 40570TIP3 OH278283 7.755 10.392 1.372 -0.0579 -0.3107 0.9119 40570TIP3 H178284 7.709 10.389 1.456 -1.6650 0.1931 0.0914 40570TIP3 H278285 7.711 10.327 1.318 -3.0727 3.2007 -1.3783 40571TIP3 OH278286 5.100 5.291 3.747 0.3238 -0.1513 -0.6058 40571TIP3 H178287 5.032 5.356 3.766 -0.4450 -0.3267 -2.4859 40571TIP3 H278288 5.069 5.210 3.787 1.7196 0.7397 2.5375 40572TIP3 OH278289 0.319 5.911 2.210 0.3847 -0.1790 0.2487 40572TIP3 H178290 0.380 5.852 2.166 1.1144 0.5816 0.2225 40572TIP3 H278291 0.361 5.931 2.294 -0.6325 -1.0003 0.9778 40573TIP3 OH278292 7.539 8.316 8.588 -0.0821 0.0331 -0.1590 40573TIP3 H178293 7.499 8.335 8.503 -4.2442 -0.6843 1.4279 40573TIP3 H278294 7.514 8.226 8.607 0.8299 0.1401 1.8151 40574TIP3 OH278295 0.917 3.086 9.218 -0.3335 -0.2250 -0.0431 40574TIP3 H178296 0.830 3.096 9.259 -0.9518 -0.1165 -1.3248 40574TIP3 H278297 0.905 3.016 9.155 0.8008 -0.8891 0.4638 40575TIP3 OH278298 11.088 7.889 12.133 -0.5016 0.4777 -0.1563 40575TIP3 H178299 11.165 7.854 12.089 -1.0067 0.2958 -0.9282 40575TIP3 H278300 11.053 7.954 12.072 -0.2024 1.5314 0.7767 40576TIP3 OH278301 7.336 2.258 8.942 -0.6360 0.1846 0.2517 40576TIP3 H178302 7.390 2.260 9.022 -0.0925 -0.5841 -0.0902 40576TIP3 H278303 7.328 2.166 8.921 -0.1695 0.4146 -0.9964 40577TIP3 OH278304 2.165 7.262 9.465 0.3251 0.3937 -0.2839 40577TIP3 H178305 2.093 7.205 9.436 0.2384 -0.0196 0.7001 40577TIP3 H278306 2.236 7.201 9.487 0.4975 0.7128 0.0466 40578TIP3 OH278307 2.277 2.453 0.129 -0.3726 -0.1387 0.3696 40578TIP3 H178308 2.209 2.389 0.110 -0.5497 0.0215 0.4557 40578TIP3 H278309 2.233 2.538 0.119 0.5311 0.0929 -2.4871 40579TIP3 OH278310 9.209 11.069 9.658 0.0361 0.3453 0.0165 40579TIP3 H178311 9.262 11.148 9.657 -0.6643 0.9797 3.4028 40579TIP3 H278312 9.257 11.008 9.713 0.1709 -1.3954 -1.8885 40580TIP3 OH278313 9.605 5.330 1.635 0.1549 0.1488 0.2374 40580TIP3 H178314 9.650 5.359 1.556 0.0406 0.2928 0.2250 40580TIP3 H278315 9.591 5.410 1.686 1.4531 -0.1095 1.0426 40581TIP3 OH278316 11.416 1.398 11.606 -0.2843 1.0010 -0.1377 40581TIP3 H178317 11.421 1.381 11.700 1.5927 1.0298 -0.1963 40581TIP3 H278318 11.498 1.363 11.571 -1.1904 0.4851 -1.8680 40582TIP3 OH278319 11.204 7.598 11.060 -0.0646 0.3652 -0.2323 40582TIP3 H178320 11.238 7.680 11.095 -0.6118 0.5610 -0.1488 40582TIP3 H278321 11.172 7.551 11.137 -2.7970 1.5001 -0.5742 40583TIP3 OH278322 0.964 3.052 11.317 0.3916 -0.0294 -0.3844 40583TIP3 H178323 0.872 3.070 11.334 0.4939 -0.8178 1.1052 40583TIP3 H278324 1.006 3.138 11.317 0.0563 0.1716 1.5265 40584TIP3 OH278325 5.533 7.693 2.693 0.1133 -0.3760 -0.3851 40584TIP3 H178326 5.539 7.598 2.707 -0.3906 -0.4573 -0.6862 40584TIP3 H278327 5.522 7.730 2.780 0.5983 -0.5730 -0.2397 40585TIP3 OH278328 8.587 3.086 2.949 0.3592 0.1804 0.1122 40585TIP3 H178329 8.657 3.076 3.015 0.8223 -0.2412 -0.4353 40585TIP3 H278330 8.515 3.033 2.982 0.9104 -0.7424 -0.1535 40586TIP3 OH278331 2.841 4.198 3.271 -0.4439 -0.2705 -0.0380 40586TIP3 H178332 2.902 4.270 3.287 -1.6757 0.5747 1.0693 40586TIP3 H278333 2.773 4.236 3.216 -0.1403 -1.1253 -1.0274 40587TIP3 OH278334 3.823 9.838 11.873 -0.2665 0.4283 -0.1363 40587TIP3 H178335 3.819 9.932 11.854 -1.3730 0.2041 -1.1392 40587TIP3 H278336 3.803 9.833 11.967 -2.5933 1.0886 -0.5101 40588TIP3 OH278337 2.505 7.743 12.037 0.1587 -0.0071 0.3190 40588TIP3 H178338 2.539 7.735 12.126 -0.6945 0.2857 0.6847 40588TIP3 H278339 2.571 7.701 11.982 0.8595 0.1149 1.0499 40589TIP3 OH278340 1.894 10.556 10.610 -0.0019 0.4617 -0.0014 40589TIP3 H178341 1.828 10.495 10.644 1.2622 -0.4434 0.8875 40589TIP3 H278342 1.948 10.503 10.551 0.5488 0.9432 0.0623 40590TIP3 OH278343 4.725 9.562 2.496 0.0130 0.3317 0.7082 40590TIP3 H178344 4.798 9.613 2.533 0.4771 0.3950 -0.2677 40590TIP3 H278345 4.647 9.611 2.521 0.4703 1.7701 -0.5533 40591TIP3 OH278346 3.950 2.769 10.571 -0.4657 0.0275 0.1243 40591TIP3 H178347 3.982 2.694 10.521 -1.0048 0.3010 -0.6418 40591TIP3 H278348 3.988 2.845 10.527 -1.9172 0.3404 -0.6266 40592TIP3 OH278349 5.069 4.485 2.355 0.4592 -0.7230 -0.1151 40592TIP3 H178350 5.006 4.506 2.286 -0.4615 0.0274 0.9248 40592TIP3 H278351 5.018 4.488 2.436 1.3678 -2.2498 0.5625 40593TIP3 OH278352 1.342 2.355 12.775 0.4682 0.8398 0.5447 40593TIP3 H178353 1.355 2.268 12.814 -2.4899 0.2362 0.4683 40593TIP3 H278354 1.368 2.345 12.684 -1.7043 -0.6544 0.0073 40594TIP3 OH278355 3.233 4.992 0.064 -0.4372 -0.6470 0.3049 40594TIP3 H178356 3.193 4.979 0.150 -1.5052 -0.1643 -0.1056 40594TIP3 H278357 3.302 4.926 0.060 -1.6260 -1.9670 0.7654 40595TIP3 OH278358 11.755 9.962 3.580 0.1221 0.5371 0.2129 40595TIP3 H178359 11.841 9.957 3.621 1.0828 0.9113 -1.6228 40595TIP3 H278360 11.755 10.046 3.534 -1.6287 0.9988 0.9782 40596TIP3 OH278361 2.447 11.011 3.878 -0.4932 -0.0339 0.3916 40596TIP3 H178362 2.439 10.999 3.784 -2.3165 -0.6788 0.5872 40596TIP3 H278363 2.357 11.007 3.911 0.2317 -2.3610 2.4191 40597TIP3 OH278364 5.383 7.197 9.445 -0.4671 0.4789 0.1060 40597TIP3 H178365 5.478 7.202 9.438 -0.3972 1.1085 1.1987 40597TIP3 H278366 5.362 7.244 9.526 -1.7813 1.0095 -0.5116 40598TIP3 OH278367 1.772 8.623 10.417 0.5445 0.2480 0.3753 40598TIP3 H178368 1.815 8.704 10.389 0.3392 1.0628 2.2670 40598TIP3 H278369 1.778 8.625 10.513 0.0064 -1.6950 0.4824 40599TIP3 OH278370 6.410 2.861 2.927 0.1375 0.1071 0.5132 40599TIP3 H178371 6.357 2.937 2.904 -0.7616 -0.4632 0.6846 40599TIP3 H278372 6.487 2.867 2.870 -0.5505 0.4406 -0.3864 40600TIP3 OH278373 8.669 4.959 10.060 0.1246 -0.6821 0.4147 40600TIP3 H178374 8.721 4.966 10.140 -0.8106 1.6903 0.9156 40600TIP3 H278375 8.697 5.033 10.007 -1.0946 -0.7160 -0.3134 40601TIP3 OH278376 7.077 10.202 10.277 -0.3575 -0.4478 0.1490 40601TIP3 H178377 7.154 10.228 10.327 -0.0394 0.9278 -0.9906 40601TIP3 H278378 7.009 10.187 10.343 0.7583 -1.3696 1.1517 40602TIP3 OH278379 2.481 2.992 9.579 0.4412 0.4887 0.3584 40602TIP3 H178380 2.389 2.967 9.567 0.2617 1.8723 -1.7366 40602TIP3 H278381 2.485 3.025 9.669 -1.1070 0.3993 0.4994 40603TIP3 OH278382 9.587 10.075 3.187 -0.3562 -0.7437 -0.4245 40603TIP3 H178383 9.577 10.170 3.199 -1.3819 -0.9257 0.2090 40603TIP3 H278384 9.630 10.045 3.267 0.2441 -0.7812 -0.7543 40604TIP3 OH278385 3.203 10.637 2.258 -0.2202 -0.1348 0.7168 40604TIP3 H178386 3.225 10.682 2.339 1.5860 -0.5017 0.4753 40604TIP3 H278387 3.178 10.549 2.285 1.2163 -0.5297 0.8615 40605TIP3 OH278388 5.302 8.813 3.731 -0.0377 -0.6338 0.5652 40605TIP3 H178389 5.365 8.809 3.803 -0.6059 -2.5175 1.0125 40605TIP3 H278390 5.292 8.723 3.702 -0.3348 -0.0014 -1.4676 40606TIP3 OH278391 1.786 1.050 4.209 -0.6609 0.0661 -0.0201 40606TIP3 H178392 1.752 0.962 4.223 -0.8371 0.3900 1.9255 40606TIP3 H278393 1.708 1.103 4.192 -0.6135 -0.0306 -0.5639 40607TIP3 OH278394 2.191 8.010 12.278 0.3589 -0.0602 -0.1167 40607TIP3 H178395 2.136 8.016 12.356 -0.2406 -1.5036 -0.3928 40607TIP3 H278396 2.187 7.917 12.254 0.4783 0.3746 -1.8963 40608TIP3 OH278397 10.835 9.059 8.331 -0.2923 -0.0740 -0.0054 40608TIP3 H178398 10.895 9.062 8.256 2.2742 -1.0887 1.8344 40608TIP3 H278399 10.796 8.971 8.326 -0.7285 0.1508 -0.5753 40609TIP3 OH278400 1.469 2.328 1.703 -0.0204 0.3141 -0.4381 40609TIP3 H178401 1.386 2.366 1.671 0.7812 2.8801 0.3294 40609TIP3 H278402 1.494 2.267 1.634 -1.4058 1.1824 -1.7890 40610TIP3 OH278403 6.650 11.187 11.047 -0.3852 -0.3660 0.6882 40610TIP3 H178404 6.687 11.106 11.013 1.4803 1.4543 -1.9863 40610TIP3 H278405 6.556 11.168 11.058 -0.1368 -2.6436 -0.5428 40611TIP3 OH278406 10.266 8.334 0.501 0.0302 -0.4430 -0.3495 40611TIP3 H178407 10.352 8.340 0.459 0.2754 1.0793 0.2977 40611TIP3 H278408 10.251 8.421 0.538 0.6905 -2.0112 4.3882 40612TIP3 OH278409 9.434 0.526 12.866 -0.4553 0.2562 0.0052 40612TIP3 H178410 9.482 0.498 12.944 0.4404 0.8288 -0.3299 40612TIP3 H278411 9.378 0.597 12.897 -1.2610 -0.5457 0.4394 40613TIP3 OH278412 0.040 4.908 4.083 0.1308 0.0733 -0.0201 40613TIP3 H178413 0.064 4.903 4.175 0.3164 -1.3644 -0.1213 40613TIP3 H278414 0.122 4.895 4.036 0.0531 0.8855 -0.3933 40614TIP3 OH278415 7.670 6.332 3.192 -0.3054 -0.2055 0.4058 40614TIP3 H178416 7.702 6.327 3.282 1.3110 -0.9803 -0.1674 40614TIP3 H278417 7.710 6.412 3.156 -0.3085 -0.3179 0.1483 40615TIP3 OH278418 0.066 8.343 9.417 -0.1987 0.2338 0.3352 40615TIP3 H178419 -0.028 8.330 9.409 0.1888 -2.5415 -0.9016 40615TIP3 H278420 0.093 8.279 9.484 0.7396 1.4424 1.1424 40616TIP3 OH278421 3.725 6.444 9.900 0.2393 -0.1446 0.1106 40616TIP3 H178422 3.730 6.509 9.970 0.2642 -0.0010 -0.0241 40616TIP3 H278423 3.794 6.469 9.839 -0.0829 0.0044 -0.1963 40617TIP3 OH278424 6.440 11.141 1.867 0.6214 -0.3122 0.0727 40617TIP3 H178425 6.418 11.150 1.775 0.3129 -0.0066 0.1777 40617TIP3 H278426 6.484 11.056 1.872 0.3071 -0.5008 -0.2914 40618TIP3 OH278427 2.109 0.138 10.148 -0.3857 -0.0601 -0.0402 40618TIP3 H178428 2.138 0.205 10.211 0.6510 0.0018 -0.5609 40618TIP3 H278429 2.057 0.186 10.084 -1.3124 -0.0964 0.6654 40619TIP3 OH278430 0.807 7.692 11.254 -0.1572 -0.7087 -0.6261 40619TIP3 H178431 0.729 7.738 11.223 -1.4183 -1.0836 1.7833 40619TIP3 H278432 0.829 7.632 11.183 -0.8552 0.7684 -2.1640 40620TIP3 OH278433 10.106 6.651 7.236 0.5516 -0.1296 0.1079 40620TIP3 H178434 10.058 6.569 7.249 1.0330 -0.3067 0.8160 40620TIP3 H278435 10.198 6.626 7.243 0.7345 0.2840 -0.8040 40621TIP3 OH278436 5.279 2.531 9.202 0.8265 0.2049 0.0110 40621TIP3 H178437 5.187 2.551 9.220 0.3717 -0.1808 -1.6623 40621TIP3 H278438 5.324 2.546 9.285 -0.7192 0.5522 0.8227 40622TIP3 OH278439 11.233 8.953 2.542 0.2190 0.1703 -0.6414 40622TIP3 H178440 11.195 8.914 2.463 -0.9900 -0.7481 0.3683 40622TIP3 H278441 11.248 8.879 2.600 0.1733 0.9504 0.3822 40623TIP3 OH278442 7.448 9.565 3.442 -0.7637 0.4371 0.3876 40623TIP3 H178443 7.494 9.481 3.439 -0.5901 0.5705 -1.2830 40623TIP3 H278444 7.447 9.596 3.352 -1.9635 1.6322 0.7748 40624TIP3 OH278445 8.156 0.880 1.814 0.9830 -0.0769 0.2149 40624TIP3 H178446 8.113 0.845 1.736 1.0238 0.8197 -0.2253 40624TIP3 H278447 8.230 0.821 1.829 1.6130 0.3237 -1.0697 40625TIP3 OH278448 4.436 1.497 3.657 0.2893 -0.2395 -0.8412 40625TIP3 H178449 4.528 1.494 3.633 0.1922 0.5506 -1.3948 40625TIP3 H278450 4.434 1.483 3.751 0.8873 -1.2621 -0.9760 40626TIP3 OH278451 11.424 1.506 11.060 -0.1543 -0.3457 -0.1948 40626TIP3 H178452 11.422 1.552 10.976 3.3343 0.0196 -0.2182 40626TIP3 H278453 11.414 1.414 11.037 0.5385 -0.2272 -1.0188 40627TIP3 OH278454 5.112 1.119 3.056 0.2382 0.0840 0.4190 40627TIP3 H178455 5.116 1.024 3.048 0.7440 -0.0226 1.5856 40627TIP3 H278456 5.150 1.152 2.975 -1.4785 -0.6578 -0.7376 40628TIP3 OH278457 5.018 2.247 2.013 -0.0203 0.2432 -0.5177 40628TIP3 H178458 5.065 2.204 1.942 0.7364 0.5266 -0.1950 40628TIP3 H278459 4.925 2.236 1.990 0.1894 -0.4859 -1.0586 40629TIP3 OH278460 10.983 11.737 11.523 0.8657 -0.2938 -0.1845 40629TIP3 H178461 11.060 11.789 11.546 1.2639 -0.4540 -1.1067 40629TIP3 H278462 10.935 11.792 11.460 -1.0999 0.8797 2.1782 40630TIP3 OH278463 0.660 4.248 0.370 -0.2288 -0.0948 -0.1764 40630TIP3 H178464 0.638 4.341 0.362 2.5195 0.6574 -0.1496 40630TIP3 H278465 0.745 4.240 0.326 -0.8853 -2.8620 -1.1735 40631TIP3 OH278466 7.127 1.699 9.165 0.3652 -0.0055 -0.3559 40631TIP3 H178467 7.080 1.755 9.227 1.8072 0.2106 0.5789 40631TIP3 H278468 7.219 1.719 9.179 0.8353 -1.5270 -1.0707 40632TIP3 OH278469 4.042 2.782 12.739 -0.1436 0.4116 0.3022 40632TIP3 H178470 4.072 2.827 12.819 2.2142 -1.3207 0.4914 40632TIP3 H278471 4.111 2.719 12.719 -2.6331 -2.2681 -0.6771 40633TIP3 OH278472 1.759 11.125 7.946 -0.1642 -0.2590 -0.2950 40633TIP3 H178473 1.813 11.066 7.895 -1.4055 -0.5696 -1.2862 40633TIP3 H278474 1.816 11.200 7.965 0.2687 -0.0168 -2.3457 40634TIP3 OH278475 11.433 2.860 12.137 -0.2412 0.6153 0.7973 40634TIP3 H178476 11.339 2.845 12.143 -0.3774 -0.0458 -1.9191 40634TIP3 H278477 11.471 2.775 12.117 0.9248 0.9605 1.3795 40635TIP3 OH278478 8.200 4.575 3.505 -0.3653 0.1521 -0.4735 40635TIP3 H178479 8.164 4.507 3.448 -0.7659 0.3307 -0.4381 40635TIP3 H278480 8.203 4.535 3.592 2.1109 -0.8224 -0.9271 40636TIP3 OH278481 11.245 1.209 3.457 0.0048 -0.1026 0.2467 40636TIP3 H178482 11.259 1.258 3.538 -1.6725 1.0295 -0.0953 40636TIP3 H278483 11.305 1.250 3.394 -0.5662 0.7854 0.2618 40637TIP3 OH278484 6.525 5.594 10.462 -0.0755 -0.1286 0.0193 40637TIP3 H178485 6.494 5.651 10.392 1.3870 0.2762 -0.3383 40637TIP3 H278486 6.488 5.631 10.542 0.2947 0.9193 -0.2835 40638TIP3 OH278487 0.612 7.136 12.638 -0.3990 -0.0305 0.0667 40638TIP3 H178488 0.586 7.179 12.557 0.9090 -1.0486 -0.9285 40638TIP3 H278489 0.548 7.066 12.649 -1.0030 0.5492 0.3179 40639TIP3 OH278490 1.455 3.716 1.557 -0.5743 -0.1258 0.7939 40639TIP3 H178491 1.519 3.740 1.490 0.4785 -1.2040 1.3813 40639TIP3 H278492 1.403 3.647 1.516 -1.0790 0.4233 0.4869 40640TIP3 OH278493 4.793 6.248 12.830 -0.1595 0.4053 0.2177 40640TIP3 H178494 4.883 6.233 12.801 -0.6900 -3.1666 0.0175 40640TIP3 H278495 4.740 6.236 12.751 -0.9105 2.0047 0.4361 40641TIP3 OH278496 4.576 0.707 0.937 0.3668 -0.5741 0.2384 40641TIP3 H178497 4.494 0.742 0.903 1.2292 0.7953 -0.5173 40641TIP3 H278498 4.585 0.621 0.896 0.5344 0.3213 -1.7030 40642TIP3 OH278499 4.601 6.175 2.878 0.2122 0.7911 0.2243 40642TIP3 H178500 4.590 6.270 2.870 0.3689 0.8044 0.1616 40642TIP3 H278501 4.633 6.147 2.792 0.1480 0.6780 0.2365 40643TIP3 OH278502 6.515 6.296 2.710 -0.6823 -0.2085 -0.0330 40643TIP3 H178503 6.596 6.344 2.691 0.2988 -1.3152 1.0940 40643TIP3 H278504 6.459 6.359 2.754 -0.3099 0.5071 -0.5690 40644TIP3 OH278505 3.698 6.169 13.149 0.4859 -0.0289 -0.5142 40644TIP3 H178506 3.695 6.256 13.110 -0.2734 -0.6787 -1.9961 40644TIP3 H278507 3.787 6.138 13.134 0.8073 0.5572 0.1735 40645TIP3 OH278508 9.302 10.018 12.203 -0.1518 0.0102 0.4634 40645TIP3 H178509 9.230 10.075 12.178 -0.6669 -0.2924 1.2253 40645TIP3 H278510 9.345 10.064 12.276 -0.2919 -0.3544 0.7813 40646TIP3 OH278511 9.891 11.719 3.123 -0.4613 0.3577 0.1742 40646TIP3 H178512 9.935 11.765 3.194 -1.3500 -0.7983 1.5217 40646TIP3 H278513 9.807 11.764 3.114 -0.9093 -0.3286 0.8042 40647TIP3 OH278514 7.910 5.223 4.040 -0.0572 -0.2627 0.0247 40647TIP3 H178515 7.998 5.225 4.077 0.5356 0.1480 -1.3430 40647TIP3 H278516 7.856 5.273 4.101 0.8404 0.2142 0.4373 40648TIP3 OH278517 9.719 7.262 10.779 0.4304 -0.0553 -0.2129 40648TIP3 H178518 9.714 7.169 10.760 1.4421 -0.1713 0.0179 40648TIP3 H278519 9.686 7.271 10.868 1.3236 -0.3516 0.1587 40649TIP3 OH278520 0.897 9.482 13.189 -0.2038 -0.5022 -0.5128 40649TIP3 H178521 0.990 9.467 13.207 -0.3691 -0.3299 0.5432 40649TIP3 H278522 0.894 9.505 13.096 0.9585 0.8035 -0.2572 40650TIP3 OH278523 7.600 11.751 10.104 0.3252 -0.2596 -0.2416 40650TIP3 H178524 7.568 11.809 10.035 -3.4820 -0.8328 0.7916 40650TIP3 H278525 7.554 11.668 10.088 0.4925 -0.8618 2.0704 40651TIP3 OH278526 4.961 6.916 3.295 -0.5535 0.1766 0.0315 40651TIP3 H178527 4.976 6.982 3.363 -0.4131 1.5368 -1.2610 40651TIP3 H278528 4.895 6.956 3.237 1.5179 0.4343 -2.3302 40652TIP3 OH278529 8.850 4.503 3.264 0.1604 0.1629 0.0526 40652TIP3 H178530 8.861 4.541 3.351 1.1185 3.4780 -1.3623 40652TIP3 H278531 8.937 4.471 3.239 0.4381 1.3345 -0.5397 40653TIP3 OH278532 7.806 7.458 2.715 0.3817 0.4023 0.4124 40653TIP3 H178533 7.719 7.460 2.676 -0.2555 -0.4035 1.7195 40653TIP3 H278534 7.790 7.451 2.809 1.8671 1.3706 0.7746 40654TIP3 OH278535 7.433 4.946 1.283 0.0901 -0.4333 -0.8077 40654TIP3 H178536 7.522 4.968 1.310 -0.9482 1.7244 1.2745 40654TIP3 H278537 7.437 4.853 1.260 2.8243 -0.4255 -0.6942 40655TIP3 OH278538 6.218 4.982 12.411 -0.0884 -0.0989 -0.2035 40655TIP3 H178539 6.234 5.005 12.502 -0.3651 -0.7505 0.0181 40655TIP3 H278540 6.280 4.912 12.393 -1.5497 -1.5774 0.2002 40656TIP3 OH278541 4.325 9.155 12.063 -0.1761 0.3032 -0.0161 40656TIP3 H178542 4.325 9.227 12.000 1.7543 0.3558 -0.0216 40656TIP3 H278543 4.291 9.194 12.144 2.3528 1.7733 0.4642 40657TIP3 OH278544 10.952 4.695 10.697 0.1094 0.2288 0.4289 40657TIP3 H178545 10.973 4.606 10.667 -0.1373 -0.0359 1.0373 40657TIP3 H278546 10.858 4.703 10.684 0.3979 1.0979 -1.4453 40658TIP3 OH278547 10.946 10.023 3.587 0.4785 0.2388 -0.3182 40658TIP3 H178548 11.012 9.957 3.565 -0.8338 -1.0209 -0.6222 40658TIP3 H278549 10.878 10.012 3.520 -0.9033 0.2568 1.0202 40659TIP3 OH278550 7.098 6.181 8.816 0.4755 -0.1826 0.5776 40659TIP3 H178551 7.159 6.173 8.889 1.1735 -0.9749 -0.0641 40659TIP3 H278552 7.153 6.206 8.742 -0.4608 2.3961 0.6600 40660TIP3 OH278553 8.175 7.869 2.946 -0.1549 0.1819 0.1759 40660TIP3 H178554 8.224 7.914 3.014 0.7360 -0.3100 -0.1150 40660TIP3 H278555 8.229 7.878 2.867 -0.8406 0.1719 -0.3062 40661TIP3 OH278556 10.625 1.955 9.714 0.5870 0.1852 0.1480 40661TIP3 H178557 10.667 1.917 9.637 -1.5536 1.7971 -1.9516 40661TIP3 H278558 10.535 1.921 9.712 -0.0822 1.8061 0.7326 40662TIP3 OH278559 5.128 7.279 3.387 0.1435 0.1649 0.1055 40662TIP3 H178560 5.049 7.290 3.439 0.4420 1.1383 0.3755 40662TIP3 H278561 5.136 7.361 3.338 1.5907 0.5703 0.9556 40663TIP3 OH278562 3.099 5.263 0.757 -0.0589 -0.4903 -0.5093 40663TIP3 H178563 3.163 5.206 0.714 0.4182 0.2044 -0.7391 40663TIP3 H278564 3.149 5.341 0.781 -0.7665 -0.0442 -0.4526 40664TIP3 OH278565 9.829 2.748 13.193 0.2943 -0.3965 0.3012 40664TIP3 H178566 9.907 2.795 13.163 0.5241 -1.8624 -1.6012 40664TIP3 H278567 9.757 2.809 13.177 0.7296 -0.1333 -0.7255 40665TIP3 OH278568 3.819 11.554 10.095 -0.4501 0.3156 -0.7869 40665TIP3 H178569 3.732 11.594 10.102 0.2703 1.9209 -0.5762 40665TIP3 H278570 3.861 11.602 10.023 0.9100 0.8609 0.3386 40666TIP3 OH278571 2.615 10.833 3.659 0.0101 -0.1194 -0.2074 40666TIP3 H178572 2.641 10.828 3.752 -0.7885 2.9561 0.3203 40666TIP3 H278573 2.614 10.927 3.641 1.6607 -0.6541 -3.8388 40667TIP3 OH278574 6.891 9.793 3.855 -0.5154 0.2592 -0.6649 40667TIP3 H178575 6.927 9.829 3.936 0.8259 0.5056 -1.3358 40667TIP3 H278576 6.819 9.853 3.832 -1.8262 -0.5927 1.0260 40668TIP3 OH278577 1.454 9.706 13.154 -0.0962 -0.4027 0.4792 40668TIP3 H178578 1.420 9.619 13.136 -0.4935 -0.2685 0.5578 40668TIP3 H278579 1.379 9.764 13.139 0.3289 -0.0177 -0.1720 40669TIP3 OH278580 3.223 7.570 10.720 0.1094 0.8669 0.2653 40669TIP3 H178581 3.131 7.545 10.723 0.7327 -1.7149 0.8268 40669TIP3 H278582 3.232 7.621 10.640 -1.4467 -0.5770 -0.9159 40670TIP3 OH278583 1.066 7.974 0.614 0.2943 0.2807 0.3652 40670TIP3 H178584 1.004 7.917 0.568 1.1577 -0.2705 -0.1513 40670TIP3 H278585 1.083 7.929 0.697 0.8474 -0.1500 0.0283 40671TIP3 OH278586 9.085 3.885 4.563 -0.1361 0.3509 0.1623 40671TIP3 H178587 9.097 3.816 4.629 2.0896 -0.9564 -1.4791 40671TIP3 H278588 9.010 3.855 4.511 -1.0871 0.7488 1.2461 40672TIP3 OH278589 5.839 0.220 2.443 -0.6632 -0.1002 0.3723 40672TIP3 H178590 5.771 0.264 2.493 0.0625 0.1897 1.1330 40672TIP3 H278591 5.823 0.247 2.352 -0.7691 1.0407 0.7049 40673TIP3 OH278592 9.629 11.594 4.176 -0.7492 0.0104 -0.3517 40673TIP3 H178593 9.587 11.667 4.221 -0.3595 0.8245 -1.2899 40673TIP3 H278594 9.604 11.517 4.228 -3.0582 0.5002 -0.6045 40674TIP3 OH278595 6.238 10.931 10.584 0.3899 -0.1748 -0.2194 40674TIP3 H178596 6.327 10.946 10.552 0.4867 0.5881 0.3825 40674TIP3 H278597 6.182 10.948 10.508 0.7410 -0.4392 -0.5388 40675TIP3 OH278598 4.748 11.199 2.541 0.2744 0.3279 0.2613 40675TIP3 H178599 4.831 11.157 2.563 -0.2663 -1.7024 -1.2935 40675TIP3 H278600 4.771 11.264 2.474 0.3266 -2.6039 -2.8124 40676TIP3 OH278601 3.906 2.817 2.980 -0.2159 -0.0239 0.2421 40676TIP3 H178602 3.887 2.853 2.893 -1.4443 0.9499 0.8754 40676TIP3 H278603 3.950 2.888 3.026 0.3065 -0.4898 0.4661 40677TIP3 OH278604 1.326 5.202 11.893 0.1086 0.5087 -0.5614 40677TIP3 H178605 1.236 5.221 11.866 -0.1107 -0.5242 -0.5872 40677TIP3 H278606 1.359 5.285 11.927 -1.1882 0.6508 0.3875 40678TIP3 OH278607 11.233 11.166 1.477 -0.3716 0.1031 -0.2758 40678TIP3 H178608 11.296 11.205 1.416 1.5651 -2.0610 0.1683 40678TIP3 H278609 11.152 11.161 1.427 0.6535 0.1413 -2.0457 40679TIP3 OH278610 10.255 2.266 11.168 0.0374 0.0594 0.0883 40679TIP3 H178611 10.277 2.239 11.257 -0.7548 -0.3734 0.1588 40679TIP3 H278612 10.290 2.196 11.112 0.5323 0.3299 0.0523 40680TIP3 OH278613 5.310 7.541 9.797 -0.1797 0.2274 -0.4334 40680TIP3 H178614 5.262 7.624 9.802 -0.7616 -0.0870 -0.6815 40680TIP3 H278615 5.391 7.557 9.846 -0.0643 1.0908 -0.8849 40681TIP3 OH278616 11.695 11.521 11.270 -0.6388 0.5939 1.0113 40681TIP3 H178617 11.741 11.604 11.262 -1.8361 1.1076 -1.7699 40681TIP3 H278618 11.616 11.542 11.319 -0.6610 0.9603 0.8218 40682TIP3 OH278619 0.793 9.603 2.397 0.1482 -0.5311 -0.5036 40682TIP3 H178620 0.781 9.695 2.419 -0.4032 -0.8189 0.4367 40682TIP3 H278621 0.766 9.597 2.305 0.6185 0.3201 -0.7084 40683TIP3 OH278622 10.670 1.030 3.044 -0.2080 0.2473 0.1063 40683TIP3 H178623 10.664 0.991 2.957 -0.9428 0.2772 0.1318 40683TIP3 H278624 10.579 1.038 3.072 -0.0240 1.2268 0.4406 40684TIP3 OH278625 8.173 0.563 0.091 -0.5728 -0.3450 0.4937 40684TIP3 H178626 8.167 0.658 0.078 -0.6280 -0.1887 1.5303 40684TIP3 H278627 8.105 0.544 0.156 -0.1241 -0.9847 0.7854 40685TIP3 OH278628 2.601 6.194 4.381 -0.0340 -0.1598 0.5296 40685TIP3 H178629 2.591 6.156 4.468 -1.3950 0.1332 0.5377 40685TIP3 H278630 2.548 6.137 4.324 0.3919 -0.0304 -0.0065 40686TIP3 OH278631 3.304 2.817 4.164 -0.8117 -0.0355 0.3476 40686TIP3 H178632 3.394 2.845 4.182 -0.2673 -1.9738 0.8660 40686TIP3 H278633 3.279 2.767 4.242 -1.7343 -0.9296 -0.5072 40687TIP3 OH278634 1.690 11.250 9.418 0.2967 -0.0520 -0.2216 40687TIP3 H178635 1.785 11.251 9.433 0.3852 0.2972 -0.7748 40687TIP3 H278636 1.680 11.277 9.326 -0.4039 1.2420 0.2126 40688TIP3 OH278637 10.592 11.142 0.982 -0.4081 -0.4519 0.0944 40688TIP3 H178638 10.507 11.171 1.014 -0.4918 -1.2494 0.6259 40688TIP3 H278639 10.572 11.069 0.923 0.0052 -2.2126 2.0284 40689TIP3 OH278640 6.475 2.530 5.010 0.4387 0.0138 0.1820 40689TIP3 H178641 6.422 2.609 4.996 -2.3201 -1.6424 0.4650 40689TIP3 H278642 6.557 2.563 5.046 -0.4433 2.7763 -0.0632 40690TIP3 OH278643 2.971 5.843 0.321 -0.3210 -0.1321 -0.2480 40690TIP3 H178644 2.878 5.853 0.341 -0.2609 0.3213 -0.1870 40690TIP3 H278645 2.976 5.761 0.273 -0.5285 -1.0211 1.1836 40691TIP3 OH278646 0.819 6.891 12.566 0.0571 0.0347 0.1064 40691TIP3 H178647 0.807 6.841 12.647 -0.1039 -0.6822 -0.3544 40691TIP3 H278648 0.767 6.970 12.579 0.7186 0.3458 1.0519 40692TIP3 OH278649 9.518 5.372 8.475 -0.2278 -0.4272 -0.6894 40692TIP3 H178650 9.604 5.365 8.516 0.0529 1.6273 -0.8036 40692TIP3 H278651 9.491 5.462 8.493 -2.8390 -1.3020 0.2598 40693TIP3 OH278652 3.511 0.867 10.272 0.3301 0.4038 -0.2334 40693TIP3 H178653 3.417 0.881 10.263 0.4068 0.7302 -0.5385 40693TIP3 H278654 3.532 0.799 10.208 0.3386 0.4884 -0.3205 40694TIP3 OH278655 11.084 11.555 10.458 0.5527 0.0858 0.0779 40694TIP3 H178656 11.107 11.512 10.540 -0.3958 -0.2180 0.2013 40694TIP3 H278657 11.097 11.488 10.391 1.3157 0.3305 -0.0231 40695TIP3 OH278658 10.445 6.753 1.355 -0.0898 0.3582 0.5219 40695TIP3 H178659 10.498 6.814 1.407 1.2824 0.1465 -0.5621 40695TIP3 H278660 10.508 6.688 1.323 -1.2600 -0.7417 0.3588 40696TIP3 OH278661 0.521 3.504 3.129 0.9184 -0.1621 -0.5254 40696TIP3 H178662 0.517 3.461 3.043 -0.9903 -0.5776 -0.2774 40696TIP3 H278663 0.551 3.436 3.189 -1.3227 -1.0389 -0.2759 40697TIP3 OH278664 3.579 8.922 1.789 0.5975 0.2700 0.6716 40697TIP3 H178665 3.525 8.846 1.810 2.4022 -0.9186 1.2244 40697TIP3 H278666 3.651 8.887 1.736 0.6777 1.8565 -0.3463 40698TIP3 OH278667 1.499 0.637 12.064 -0.3893 0.0825 0.7459 40698TIP3 H178668 1.545 0.713 12.101 0.3071 -0.0606 0.2038 40698TIP3 H278669 1.440 0.675 11.999 1.6144 0.0726 -1.2339 40699TIP3 OH278670 5.287 9.685 10.978 0.2243 0.0240 -0.2997 40699TIP3 H178671 5.231 9.733 11.039 1.3346 -0.6937 1.3679 40699TIP3 H278672 5.359 9.744 10.958 0.1676 0.0452 -0.4407 40700TIP3 OH278673 0.823 9.481 4.488 0.0029 -0.1792 0.4546 40700TIP3 H178674 0.881 9.409 4.463 -0.1404 -0.4217 0.8051 40700TIP3 H278675 0.857 9.510 4.572 -0.3127 -0.2480 0.6087 40701TIP3 OH278676 10.958 5.277 1.738 -0.1288 -0.0872 0.3613 40701TIP3 H178677 10.862 5.273 1.730 -0.0397 -0.7679 -0.4620 40701TIP3 H278678 10.985 5.333 1.665 0.1745 -0.6441 0.0477 40702TIP3 OH278679 10.154 7.180 2.690 -0.2238 0.5189 0.8144 40702TIP3 H178680 10.085 7.230 2.733 0.0886 -0.3828 2.4360 40702TIP3 H278681 10.108 7.117 2.636 -0.6556 0.4848 1.2202 40703TIP3 OH278682 10.276 6.389 9.273 0.0483 0.5453 0.3536 40703TIP3 H178683 10.229 6.319 9.228 -0.0448 -0.3694 1.8024 40703TIP3 H278684 10.219 6.465 9.265 -0.5379 0.0811 -0.0075 40704TIP3 OH278685 10.895 9.325 3.937 0.1361 -0.0301 -0.1083 40704TIP3 H178686 10.882 9.231 3.952 -1.1085 -0.2667 -2.2157 40704TIP3 H278687 10.925 9.330 3.846 3.2172 1.4656 0.8490 40705TIP3 OH278688 2.722 8.358 2.346 -0.3709 0.5544 -0.2670 40705TIP3 H178689 2.782 8.343 2.418 0.4438 0.8995 -0.8519 40705TIP3 H278690 2.778 8.381 2.272 -1.1930 0.3857 -0.9679 40706TIP3 OH278691 1.552 7.848 4.659 0.1667 -0.4136 -0.1983 40706TIP3 H178692 1.458 7.865 4.655 0.2692 0.0963 -0.5225 40706TIP3 H278693 1.563 7.766 4.612 -0.1950 -0.8236 0.4133 40707TIP3 OH278694 9.529 7.416 2.130 0.2823 -0.1662 -0.4075 40707TIP3 H178695 9.582 7.451 2.058 -0.0934 -1.4917 -1.3854 40707TIP3 H278696 9.584 7.348 2.170 -0.7849 -1.9275 -1.7738 40708TIP3 OH278697 8.409 10.600 2.066 -0.1392 -0.0329 -0.0272 40708TIP3 H178698 8.372 10.643 1.989 -0.1569 -0.3161 -0.1769 40708TIP3 H278699 8.501 10.624 2.066 0.2680 -1.4414 -1.1246 40709TIP3 OH278700 2.615 1.889 12.244 -0.3833 0.4435 -0.3271 40709TIP3 H178701 2.595 1.882 12.150 -0.1775 -0.7918 -0.3012 40709TIP3 H278702 2.710 1.881 12.249 -0.4163 0.2417 0.0086 40710TIP3 OH278703 11.190 10.986 2.290 -0.3176 -0.0212 -0.1505 40710TIP3 H178704 11.209 11.026 2.374 -0.2261 0.6956 -0.5064 40710TIP3 H278705 11.272 10.990 2.242 -0.0993 -1.3172 0.0658 40711TIP3 OH278706 1.417 10.848 0.525 0.3006 -0.4006 0.0890 40711TIP3 H178707 1.445 10.808 0.443 -1.1445 0.0146 -0.6376 40711TIP3 H278708 1.323 10.860 0.515 0.3605 1.2159 1.1305 40712TIP3 OH278709 1.828 1.949 0.616 -0.7496 0.1633 -0.0283 40712TIP3 H178710 1.844 2.024 0.674 -0.3359 0.2254 -0.2180 40712TIP3 H278711 1.861 1.874 0.664 0.1618 0.2960 -0.4338 40713TIP3 OH278712 2.032 5.011 12.930 0.0914 -0.8621 -1.2418 40713TIP3 H178713 2.010 5.063 12.852 0.7359 1.4147 0.0100 40713TIP3 H278714 1.951 5.005 12.979 0.8041 2.9712 0.7758 40714TIP3 OH278715 3.352 1.562 12.462 0.4136 0.0141 0.3492 40714TIP3 H178716 3.344 1.657 12.448 0.1596 -0.0981 -0.2907 40714TIP3 H278717 3.441 1.541 12.433 0.0980 -0.1148 -0.5801 40715TIP3 OH278718 8.588 4.930 3.123 0.0375 0.3622 -0.0349 40715TIP3 H178719 8.562 4.975 3.043 -0.5367 0.8889 0.4435 40715TIP3 H278720 8.628 4.849 3.092 -2.4039 -0.6349 -0.8104 40716TIP3 OH278721 9.309 2.036 4.254 -0.0040 -0.4507 0.3529 40716TIP3 H178722 9.271 2.083 4.328 0.4459 0.2197 0.1696 40716TIP3 H278723 9.235 2.015 4.198 -0.3196 -0.7551 0.8717 40717TIP3 OH278724 6.214 9.075 1.160 0.2510 -0.1806 0.1322 40717TIP3 H178725 6.141 9.136 1.167 0.5363 0.2955 -0.9799 40717TIP3 H278726 6.253 9.074 1.248 -0.5829 0.1861 0.5133 40718TIP3 OH278727 1.307 6.441 13.081 0.4756 0.0804 0.3037 40718TIP3 H178728 1.271 6.464 13.167 0.5906 0.9389 0.1311 40718TIP3 H278729 1.320 6.346 13.085 -0.5803 -0.0583 0.8267 40719TIP3 OH278730 11.068 8.967 1.382 1.3698 -0.6680 0.6483 40719TIP3 H178731 11.019 8.955 1.464 -0.4529 -0.4049 -0.3527 40719TIP3 H278732 11.026 8.908 1.320 -0.4886 2.4630 -1.3716 40720TIP3 OH278733 5.849 4.815 0.891 0.5491 -0.3510 -0.3528 40720TIP3 H178734 5.777 4.831 0.831 0.6124 0.8496 -0.1379 40720TIP3 H278735 5.860 4.720 0.891 -0.6290 -0.5041 -0.8451 40721TIP3 OH278736 1.530 8.796 10.308 0.6889 0.4380 -0.2642 40721TIP3 H178737 1.499 8.846 10.233 2.0310 1.2860 -0.2958 40721TIP3 H278738 1.579 8.723 10.270 -1.2088 -0.9346 -0.2179 40722TIP3 OH278739 0.329 4.156 12.953 -0.5496 -0.2943 -0.3034 40722TIP3 H178740 0.309 4.243 12.988 0.8796 0.5736 -1.5529 40722TIP3 H278741 0.262 4.099 12.992 -1.9488 1.4683 0.0136 40723TIP3 OH278742 11.524 9.952 1.496 0.3358 -0.0368 0.2044 40723TIP3 H178743 11.585 9.961 1.422 -0.6704 -0.9845 -0.7828 40723TIP3 H278744 11.577 9.973 1.573 1.5561 0.4815 -0.7315 40724TIP3 OH278745 2.738 4.712 4.479 0.2578 0.2135 -0.7585 40724TIP3 H178746 2.665 4.654 4.496 0.1375 0.7175 0.5468 40724TIP3 H278747 2.708 4.767 4.406 -1.2686 1.3856 0.6773 40725TIP3 OH278748 7.445 10.016 10.270 0.2292 0.6789 0.0736 40725TIP3 H178749 7.413 9.986 10.185 1.7604 -0.8550 -0.0153 40725TIP3 H278750 7.522 9.962 10.288 -0.1162 0.8569 2.5090 40726TIP3 OH278751 6.391 0.757 9.328 0.6203 0.0209 -0.0191 40726TIP3 H178752 6.382 0.662 9.322 4.6637 -0.4024 -2.6038 40726TIP3 H278753 6.360 0.789 9.243 0.5128 0.9230 0.3487 40727TIP3 OH278754 8.540 2.048 4.206 0.2537 -0.1461 0.1334 40727TIP3 H178755 8.509 2.105 4.276 -2.0543 0.8907 -1.5865 40727TIP3 H278756 8.628 2.079 4.186 -0.2952 1.6804 0.4184 40728TIP3 OH278757 2.889 0.322 10.474 -0.1074 0.0770 -0.1171 40728TIP3 H178758 2.980 0.329 10.503 -0.5032 2.7897 0.7541 40728TIP3 H278759 2.849 0.260 10.535 1.3850 -2.3127 -1.3999 40729TIP3 OH278760 4.883 3.484 9.903 -0.0986 -0.1867 0.7540 40729TIP3 H178761 4.950 3.551 9.902 -1.8591 1.6557 0.2639 40729TIP3 H278762 4.890 3.441 9.817 -1.4251 2.0295 -0.5423 40730TIP3 OH278763 6.649 10.167 3.378 -0.5035 -0.2440 0.1948 40730TIP3 H178764 6.579 10.185 3.442 -1.5004 0.0707 -0.9442 40730TIP3 H278765 6.671 10.075 3.392 -1.1063 -0.3303 0.6187 40731TIP3 OH278766 3.070 0.698 1.221 0.0471 0.6116 0.4300 40731TIP3 H178767 3.107 0.619 1.183 0.7855 1.1478 0.0015 40731TIP3 H278768 3.099 0.697 1.313 -2.2531 -1.0011 1.2325 40732TIP3 OH278769 2.437 9.282 3.568 -0.2918 -0.6679 0.2549 40732TIP3 H178770 2.431 9.374 3.594 -2.2416 -0.1222 -1.7401 40732TIP3 H278771 2.530 9.267 3.554 -0.0729 1.7048 -1.5007 40733TIP3 OH278772 6.175 2.755 13.062 0.7886 -0.2125 -0.2720 40733TIP3 H178773 6.152 2.674 13.107 -0.8339 1.1650 1.5437 40733TIP3 H278774 6.271 2.759 13.068 0.7057 0.0150 3.5097 40734TIP3 OH278775 2.906 11.085 8.848 0.0180 -0.1877 0.0816 40734TIP3 H178776 2.995 11.062 8.820 0.0567 0.4874 -0.3652 40734TIP3 H278777 2.860 11.001 8.854 0.7073 -0.5484 0.3989 40735TIP3 OH278778 5.838 4.307 0.142 0.1051 0.5778 -0.2986 40735TIP3 H178779 5.852 4.303 0.236 2.9398 0.2255 -0.6579 40735TIP3 H278780 5.867 4.395 0.116 2.4073 -0.3449 -1.1613 40736TIP3 OH278781 7.010 0.852 9.246 -0.1214 -0.4284 -0.7003 40736TIP3 H178782 7.057 0.867 9.163 2.3077 -1.7967 0.3150 40736TIP3 H278783 7.022 0.758 9.263 -1.9071 -0.4802 0.4707 40737TIP3 OH278784 5.029 7.097 4.503 -0.2253 0.2375 0.2465 40737TIP3 H178785 4.943 7.057 4.515 0.6607 -1.7331 0.2830 40737TIP3 H278786 5.036 7.161 4.574 -0.9004 -0.9382 1.4132 40738TIP3 OH278787 8.410 7.884 3.586 -0.2063 0.9323 -0.2111 40738TIP3 H178788 8.333 7.928 3.624 0.0837 2.5863 -1.4106 40738TIP3 H278789 8.429 7.813 3.647 -3.1353 -0.0207 -0.2679 40739TIP3 OH278790 8.569 3.249 9.491 -0.0010 0.2732 -0.4152 40739TIP3 H178791 8.589 3.304 9.566 1.6433 0.7474 -1.1678 40739TIP3 H278792 8.476 3.265 9.474 -0.2928 0.5089 1.2000 40740TIP3 OH278793 0.278 7.085 2.772 0.7308 -0.1412 -0.3003 40740TIP3 H178794 0.280 7.007 2.716 2.1307 -0.3742 0.0650 40740TIP3 H278795 0.195 7.128 2.748 -0.4417 -2.0956 0.0200 40741TIP3 OH278796 5.703 11.147 1.632 -0.0251 -0.1105 -0.3337 40741TIP3 H178797 5.635 11.081 1.642 1.0815 -1.2298 0.1721 40741TIP3 H278798 5.656 11.228 1.611 -1.5297 -0.6983 0.6361 40742TIP3 OH278799 10.457 1.480 11.019 -0.3363 0.6361 -0.0881 40742TIP3 H178800 10.486 1.539 10.949 0.0353 -0.7978 -1.1979 40742TIP3 H278801 10.499 1.513 11.098 -0.8939 2.4041 -0.4803 40743TIP3 OH278802 2.011 1.185 0.827 0.6091 -0.2927 0.2319 40743TIP3 H178803 2.064 1.165 0.904 1.3493 0.2379 -0.1213 40743TIP3 H278804 2.054 1.138 0.756 2.2621 2.2173 -0.5719 40744TIP3 OH278805 6.920 7.957 4.254 0.2098 0.2371 0.1823 40744TIP3 H178806 6.963 7.872 4.262 -2.0461 -1.2718 -2.0419 40744TIP3 H278807 6.841 7.949 4.309 -0.9246 0.1667 -1.4006 40745TIP3 OH278808 2.167 3.676 1.979 0.0393 0.0071 -0.7327 40745TIP3 H178809 2.133 3.596 2.019 -0.4908 0.1541 -0.8849 40745TIP3 H278810 2.134 3.674 1.889 -0.4857 0.6880 -0.5661 40746TIP3 OH278811 8.374 5.930 3.644 -0.0103 -0.2794 -0.2517 40746TIP3 H178812 8.388 6.009 3.591 1.5378 -0.2950 0.1064 40746TIP3 H278813 8.415 5.950 3.728 -2.3630 -0.2775 0.9933 40747TIP3 OH278814 2.903 2.249 12.166 -0.0378 -0.1882 -0.1631 40747TIP3 H178815 2.813 2.277 12.153 -0.6193 -0.9618 1.7515 40747TIP3 H278816 2.923 2.276 12.256 1.4062 -0.6476 -0.3178 40748TIP3 OH278817 0.165 0.546 11.040 -0.0470 0.6305 0.5455 40748TIP3 H178818 0.154 0.470 11.097 -2.4053 -1.6153 -2.5224 40748TIP3 H278819 0.083 0.595 11.049 0.4567 1.4718 0.6697 40749TIP3 OH278820 7.543 7.157 8.524 -0.2069 -0.4515 0.1978 40749TIP3 H178821 7.453 7.183 8.542 0.9536 3.5107 1.4231 40749TIP3 H278822 7.548 7.155 8.428 -1.6610 -1.2367 0.1069 40750TIP3 OH278823 4.737 8.436 9.221 -0.5967 0.0158 -0.3212 40750TIP3 H178824 4.734 8.465 9.130 2.0116 1.4115 -0.0356 40750TIP3 H278825 4.731 8.340 9.215 -0.8048 0.0952 -1.9074 40751TIP3 OH278826 11.574 11.512 7.794 -0.0492 -0.5696 0.1010 40751TIP3 H178827 11.659 11.477 7.821 1.1196 -0.6927 -3.3009 40751TIP3 H278828 11.588 11.607 7.790 -0.5161 -0.4651 0.8793 40752TIP3 OH278829 9.288 9.041 11.416 -0.5628 0.0478 0.2885 40752TIP3 H178830 9.338 8.977 11.467 0.8654 -0.1421 -1.2406 40752TIP3 H278831 9.210 8.994 11.387 -0.1938 -0.5742 0.3005 40753TIP3 OH278832 6.249 8.099 10.094 0.4919 -0.0102 0.5305 40753TIP3 H178833 6.252 8.061 10.182 -0.4056 0.0490 0.5923 40753TIP3 H278834 6.322 8.057 10.048 -1.5352 -3.3075 0.0119 40754TIP3 OH278835 7.147 10.557 3.858 -0.2552 -0.1325 -0.8908 40754TIP3 H178836 7.205 10.481 3.848 0.5771 0.4271 -0.4606 40754TIP3 H278837 7.191 10.626 3.808 -0.0447 0.5623 0.2184 40755TIP3 OH278838 10.967 1.745 10.159 0.7004 0.2913 0.4485 40755TIP3 H178839 10.959 1.683 10.087 0.0360 0.7658 0.0938 40755TIP3 H278840 11.057 1.735 10.190 0.9649 0.0022 -0.3760 40756TIP3 OH278841 3.265 6.756 11.636 0.5724 -0.9208 -0.2423 40756TIP3 H178842 3.226 6.779 11.552 0.1773 1.0837 0.4267 40756TIP3 H278843 3.312 6.835 11.662 1.0052 -1.6430 1.2335 40757TIP3 OH278844 9.781 0.698 9.291 -0.5431 0.2751 -0.1351 40757TIP3 H178845 9.785 0.665 9.381 1.0611 1.0283 0.1194 40757TIP3 H278846 9.822 0.629 9.239 -0.4667 0.3119 -0.1239 40758TIP3 OH278847 4.546 4.935 1.663 -0.5391 0.2736 0.1296 40758TIP3 H178848 4.506 5.011 1.703 -0.6075 -0.0481 0.6900 40758TIP3 H278849 4.639 4.958 1.654 0.1811 -0.7379 3.4011 40759TIP3 OH278850 9.573 6.053 9.707 -0.0597 0.4908 0.1903 40759TIP3 H178851 9.647 5.997 9.684 -2.3715 -1.7463 -2.5574 40759TIP3 H278852 9.594 6.137 9.667 2.3189 0.9709 2.1978 40760TIP3 OH278853 7.603 0.509 1.846 0.0674 -0.0231 0.3930 40760TIP3 H178854 7.566 0.582 1.798 2.0020 0.8943 0.2099 40760TIP3 H278855 7.682 0.486 1.798 -0.9248 -2.8926 -0.1059 40761TIP3 OH278856 10.201 7.765 2.738 -0.1119 -0.2209 0.2119 40761TIP3 H178857 10.293 7.753 2.714 -0.7781 -0.4430 -2.5394 40761TIP3 H278858 10.161 7.679 2.721 -1.1483 0.3528 -0.3226 40762TIP3 OH278859 3.148 4.545 12.317 0.1214 0.2579 0.2941 40762TIP3 H178860 3.079 4.609 12.305 -0.0679 0.3265 1.5846 40762TIP3 H278861 3.102 4.462 12.327 0.2038 0.3195 1.2610 40763TIP3 OH278862 4.865 0.225 2.598 0.0747 0.0976 0.4885 40763TIP3 H178863 4.847 0.238 2.691 -0.1256 0.2706 0.4274 40763TIP3 H278864 4.831 0.304 2.556 2.2912 1.1389 0.5093 40764TIP3 OH278865 3.439 2.318 1.457 0.0305 0.1512 0.4679 40764TIP3 H178866 3.389 2.352 1.382 0.3367 -1.1152 -0.3461 40764TIP3 H278867 3.392 2.351 1.533 -0.5919 1.0620 -0.2790 40765TIP3 OH278868 10.247 0.261 1.803 -0.1422 -0.4821 0.1238 40765TIP3 H178869 10.286 0.238 1.887 1.2393 -0.6721 -0.5483 40765TIP3 H278870 10.287 0.344 1.778 0.8748 -1.3096 -1.1798 40766TIP3 OH278871 9.083 3.900 1.889 0.0333 0.2245 0.7305 40766TIP3 H178872 9.116 3.990 1.883 0.4503 0.2019 2.2490 40766TIP3 H278873 8.998 3.903 1.845 -0.4082 1.5944 1.5948 40767TIP3 OH278874 2.588 9.547 11.621 -0.2616 -0.2174 -0.0892 40767TIP3 H178875 2.538 9.623 11.592 -0.8269 -0.5896 -0.1112 40767TIP3 H278876 2.527 9.474 11.613 0.6026 -0.8522 -1.0867 40768TIP3 OH278877 8.138 3.885 7.939 0.0160 -0.6317 0.1511 40768TIP3 H178878 8.178 3.939 8.006 -1.2070 -0.5689 0.8690 40768TIP3 H278879 8.170 3.920 7.856 -3.0264 3.3220 0.3543 40769TIP3 OH278880 11.018 11.184 4.412 -0.6335 0.3733 0.4739 40769TIP3 H178881 10.963 11.140 4.347 0.3706 0.5325 -0.5050 40769TIP3 H278882 11.082 11.233 4.361 -0.5084 1.4092 1.5819 40770TIP3 OH278883 2.193 7.790 8.581 0.7056 0.4227 0.1850 40770TIP3 H178884 2.239 7.870 8.554 -0.8626 1.1239 -0.5616 40770TIP3 H278885 2.121 7.821 8.636 0.2078 -0.4977 0.0698 40771TIP3 OH278886 1.399 2.594 11.667 0.0177 0.6283 -0.1173 40771TIP3 H178887 1.450 2.641 11.734 -0.7999 0.1159 0.8824 40771TIP3 H278888 1.317 2.572 11.710 0.3495 -1.7119 -0.5447 40772TIP3 OH278889 1.068 0.690 0.926 0.2298 0.0721 0.1115 40772TIP3 H178890 1.076 0.646 1.011 -0.1838 -0.4465 -0.1135 40772TIP3 H278891 0.984 0.659 0.891 -0.3733 1.5224 0.2232 40773TIP3 OH278892 11.714 8.498 1.935 -0.2235 0.1712 -0.2981 40773TIP3 H178893 11.658 8.494 2.012 -0.4454 -0.5356 -0.4885 40773TIP3 H278894 11.778 8.566 1.955 -0.5864 0.3449 0.2969 40774TIP3 OH278895 8.632 9.889 4.142 -0.0259 -0.6753 -0.4497 40774TIP3 H178896 8.563 9.951 4.165 1.1430 0.3277 0.4843 40774TIP3 H278897 8.647 9.839 4.223 -0.5473 -1.8171 -1.0246 40775TIP3 OH278898 2.629 2.898 12.300 0.7510 -0.4063 -0.2623 40775TIP3 H178899 2.580 2.815 12.296 -0.2673 0.1369 0.4823 40775TIP3 H278900 2.601 2.945 12.221 -3.2174 1.6024 2.0142 40776TIP3 OH278901 2.325 10.683 9.526 -0.1566 0.5752 -0.1878 40776TIP3 H178902 2.403 10.664 9.475 0.2943 0.3887 0.5631 40776TIP3 H278903 2.352 10.672 9.617 -1.7499 -2.2780 0.0526 40777TIP3 OH278904 6.740 2.743 13.097 -0.1359 -0.6373 0.1436 40777TIP3 H178905 6.744 2.746 13.193 -1.7981 -0.9795 0.2537 40777TIP3 H278906 6.763 2.831 13.069 -2.3127 0.2687 1.0149 40778TIP3 OH278907 9.339 3.752 3.432 -0.3729 0.5252 -0.7011 40778TIP3 H178908 9.256 3.727 3.472 -0.3514 2.0362 0.3916 40778TIP3 H278909 9.376 3.816 3.493 0.8818 0.9958 -1.9132 40779TIP3 OH278910 8.079 4.581 11.929 -0.0440 -0.0304 0.4750 40779TIP3 H178911 7.999 4.535 11.951 0.3934 -0.6669 0.7784 40779TIP3 H278912 8.058 4.630 11.850 -0.3199 -1.3155 -0.2722 40780TIP3 OH278913 10.022 8.510 1.034 0.0497 -0.1207 -0.2675 40780TIP3 H178914 10.030 8.434 1.091 -2.3427 0.6435 1.2453 40780TIP3 H278915 10.051 8.584 1.088 -0.7770 0.4299 -0.5595 40781TIP3 OH278916 8.926 3.388 0.816 0.0683 -0.4779 0.1603 40781TIP3 H178917 8.930 3.466 0.872 0.7674 0.0825 -0.6455 40781TIP3 H278918 9.002 3.336 0.841 1.1057 0.3660 -1.0707 40782TIP3 OH278919 2.706 6.926 2.556 1.0511 0.3735 -0.1037 40782TIP3 H178920 2.749 7.000 2.598 -0.0558 1.3013 -0.5656 40782TIP3 H278921 2.765 6.901 2.485 1.5956 0.5745 0.2692 40783TIP3 OH278922 1.263 6.806 9.404 0.6846 0.0754 0.2603 40783TIP3 H178923 1.253 6.880 9.345 -1.1633 -0.0221 0.3944 40783TIP3 H278924 1.331 6.834 9.466 1.1004 1.0314 -0.6073 40784TIP3 OH278925 1.141 1.661 3.656 -0.2544 0.8594 -0.1613 40784TIP3 H178926 1.060 1.667 3.708 -1.5234 -1.0633 -1.7644 40784TIP3 H278927 1.197 1.604 3.708 -0.8293 0.3475 -0.0867 40785TIP3 OH278928 4.365 5.831 1.536 -0.4982 -0.6332 -0.9679 40785TIP3 H178929 4.455 5.818 1.567 -0.9899 -2.3581 -0.1852 40785TIP3 H278930 4.365 5.920 1.501 1.2663 -0.2559 -0.1185 40786TIP3 OH278931 0.602 6.957 0.351 -1.1485 0.5042 -0.0540 40786TIP3 H178932 0.531 6.983 0.410 -1.5828 1.5008 -0.9840 40786TIP3 H278933 0.604 7.025 0.284 -0.9275 -0.8155 -1.4273 40787TIP3 OH278934 8.054 8.507 3.206 0.0976 0.4360 0.2943 40787TIP3 H178935 8.118 8.454 3.159 -0.7548 -0.5589 0.2242 40787TIP3 H278936 8.099 8.590 3.222 0.7600 0.4487 -1.3833 40788TIP3 OH278937 8.000 7.825 2.542 -0.2307 -0.5239 -0.3061 40788TIP3 H178938 7.934 7.888 2.515 -0.3470 -1.4155 -2.2798 40788TIP3 H278939 8.056 7.814 2.465 1.5606 -0.6404 0.9447 40789TIP3 OH278940 6.274 9.234 12.387 -0.1896 -0.2439 0.2210 40789TIP3 H178941 6.338 9.305 12.390 0.2491 -0.5770 -0.7913 40789TIP3 H278942 6.189 9.277 12.392 0.0601 0.3821 -0.7172 40790TIP3 OH278943 0.772 9.278 3.310 0.6093 -0.0331 0.7557 40790TIP3 H178944 0.851 9.224 3.311 0.9482 0.4421 0.3821 40790TIP3 H278945 0.733 9.262 3.224 -0.5637 -1.4684 1.5219 40791TIP3 OH278946 6.337 3.583 2.699 0.0507 -0.1917 -0.2330 40791TIP3 H178947 6.249 3.620 2.686 1.2272 2.6044 -0.9890 40791TIP3 H278948 6.388 3.618 2.626 1.8729 -1.5761 0.3153 40792TIP3 OH278949 1.240 2.318 11.668 -0.1229 -0.1189 -0.3465 40792TIP3 H178950 1.154 2.293 11.700 0.2456 -0.0671 0.7218 40792TIP3 H278951 1.229 2.408 11.636 -0.7728 -0.5943 -1.4960 40793TIP3 OH278952 10.352 5.249 7.969 -0.3349 0.1214 -0.4332 40793TIP3 H178953 10.337 5.222 8.060 -0.5087 2.7026 0.3793 40793TIP3 H278954 10.447 5.244 7.958 -0.2174 0.7636 0.2389 40794TIP3 OH278955 9.893 11.639 12.579 0.0811 -0.0334 0.0444 40794TIP3 H178956 9.979 11.601 12.597 0.8099 0.7679 -1.5542 40794TIP3 H278957 9.881 11.705 12.648 0.6412 -0.3103 0.4139 40795TIP3 OH278958 9.717 8.833 0.581 0.0445 -0.2535 -0.1109 40795TIP3 H178959 9.774 8.797 0.513 -0.2155 -0.2172 -0.3449 40795TIP3 H278960 9.713 8.764 0.648 -0.2337 -0.5469 -0.4326 40796TIP3 OH278961 3.177 10.591 12.622 0.2182 -0.3012 0.0413 40796TIP3 H178962 3.124 10.614 12.699 1.0245 2.2986 -0.0755 40796TIP3 H278963 3.113 10.578 12.552 -0.4290 2.3258 0.0120 40797TIP3 OH278964 7.781 4.396 0.889 0.0340 0.2959 -0.2905 40797TIP3 H178965 7.778 4.305 0.859 -0.7277 0.5240 -0.9329 40797TIP3 H278966 7.701 4.435 0.855 1.4590 1.8466 -2.0488 40798TIP3 OH278967 1.995 4.238 2.373 0.6421 -0.2515 -0.2816 40798TIP3 H178968 1.987 4.329 2.346 -0.3178 -0.1079 0.4175 40798TIP3 H278969 1.938 4.189 2.314 0.6545 -0.3069 -0.2486 40799TIP3 OH278970 9.172 11.549 12.403 -0.1746 0.5586 -0.4052 40799TIP3 H178971 9.267 11.556 12.405 -0.2723 1.9016 0.8509 40799TIP3 H278972 9.149 11.511 12.487 -0.7745 0.5697 -0.5594 40800TIP3 OH278973 6.206 3.886 9.204 -1.0202 -0.1208 0.3276 40800TIP3 H178974 6.226 3.817 9.268 -2.4067 0.0543 0.9806 40800TIP3 H278975 6.208 3.967 9.255 -0.7425 0.1789 -0.1516 40801TIP3 OH278976 9.455 10.866 2.612 0.2293 0.5685 -0.1555 40801TIP3 H178977 9.470 10.898 2.523 -0.1817 0.3367 -0.3101 40801TIP3 H278978 9.502 10.783 2.616 2.9714 2.0244 0.8567 40802TIP3 OH278979 10.299 3.802 12.015 0.2142 0.0578 0.1650 40802TIP3 H178980 10.368 3.791 11.949 -0.0486 0.4308 -0.1803 40802TIP3 H278981 10.343 3.841 12.090 0.4539 -0.0640 0.0869 40803TIP3 OH278982 2.982 10.577 10.994 -0.1332 -0.5793 -0.0496 40803TIP3 H178983 2.919 10.631 10.947 0.1461 1.1021 1.4148 40803TIP3 H278984 2.930 10.507 11.033 -1.8834 2.6022 3.9823 40804TIP3 OH278985 1.105 3.145 1.248 0.4986 -0.4900 -0.3194 40804TIP3 H178986 1.195 3.116 1.262 1.1848 1.4595 -0.3725 40804TIP3 H278987 1.093 3.141 1.153 -0.5127 -3.4779 -0.1686 40805TIP3 OH278988 9.314 7.832 1.567 0.2395 0.9497 0.5191 40805TIP3 H178989 9.273 7.842 1.481 0.8307 0.5338 0.1754 40805TIP3 H278990 9.241 7.823 1.628 -0.1924 -0.0784 -0.1125 40806TIP3 OH278991 5.706 10.037 2.856 0.1594 0.3150 0.0008 40806TIP3 H178992 5.712 10.133 2.862 2.9525 0.4191 -2.4396 40806TIP3 H278993 5.697 10.020 2.762 0.0649 -1.8666 0.3655 40807TIP3 OH278994 9.105 6.987 8.904 0.1425 -0.4024 0.1949 40807TIP3 H178995 9.046 7.038 8.959 -1.6455 -0.1142 -1.8627 40807TIP3 H278996 9.156 7.053 8.856 0.3900 -0.6274 0.1411 40808TIP3 OH278997 2.404 9.245 10.659 0.3094 0.1919 0.1611 40808TIP3 H178998 2.322 9.255 10.707 0.1833 2.1004 -0.3661 40808TIP3 H278999 2.472 9.240 10.726 -0.1864 -1.1476 0.5944 40809TIP3 OH279000 7.650 7.734 1.699 0.1479 0.3209 -0.4922 40809TIP3 H179001 7.569 7.722 1.750 0.8320 0.1240 0.5836 40809TIP3 H279002 7.714 7.765 1.763 1.5388 -1.6786 -0.8232 40810TIP3 OH279003 1.570 0.293 12.449 -0.6583 0.2361 -0.0962 40810TIP3 H179004 1.633 0.363 12.462 -0.4310 -0.1364 0.8945 40810TIP3 H279005 1.617 0.213 12.473 -0.4183 -0.4789 -2.6601 40811TIP3 OH279006 7.221 6.123 1.372 0.0139 -0.0855 -0.2696 40811TIP3 H179007 7.246 6.053 1.432 -0.1721 -1.2487 -1.5100 40811TIP3 H279008 7.294 6.131 1.312 0.2834 1.2134 0.1887 40812TIP3 OH279009 7.995 3.632 9.817 -0.3308 0.0800 0.9130 40812TIP3 H179010 8.067 3.695 9.816 0.3671 -0.6521 2.2648 40812TIP3 H279011 7.929 3.671 9.759 0.7692 1.2005 0.3460 40813TIP3 OH279012 7.958 7.937 2.026 0.4713 -0.1230 0.1500 40813TIP3 H179013 7.962 8.027 1.995 -1.2903 0.1171 0.5754 40813TIP3 H279014 8.050 7.910 2.032 1.1238 2.2336 1.7712 40814TIP3 OH279015 4.147 6.064 12.011 -0.6912 0.0476 -0.7051 40814TIP3 H179016 4.194 6.098 11.934 -0.2855 -1.1978 -1.0285 40814TIP3 H279017 4.173 6.123 12.082 1.0032 -0.3076 -0.9791 40815TIP3 OH279018 10.387 9.478 11.703 -0.1575 0.7068 -0.1155 40815TIP3 H179019 10.444 9.546 11.739 1.3068 -1.2892 1.6310 40815TIP3 H279020 10.300 9.518 11.703 0.2959 1.9960 2.6909 40816TIP3 OH279021 5.578 6.501 3.685 0.3909 0.4119 -0.2217 40816TIP3 H179022 5.483 6.502 3.688 0.3095 -1.6176 -0.3618 40816TIP3 H279023 5.606 6.532 3.771 -0.3601 1.4449 -0.3350 40817TIP3 OH279024 7.648 2.406 2.748 0.4819 1.0443 -0.2972 40817TIP3 H179025 7.647 2.447 2.661 3.1425 1.9515 -0.0235 40817TIP3 H279026 7.601 2.468 2.804 -1.9084 0.1001 -1.1469 40818TIP3 OH279027 7.365 4.430 0.258 0.4582 0.3255 -0.6758 40818TIP3 H179028 7.423 4.376 0.205 0.4366 0.3316 -0.7055 40818TIP3 H279029 7.277 4.410 0.225 -0.0006 -2.5952 1.8232 40819TIP3 OH279030 9.336 7.908 10.960 0.1713 -0.3212 0.0088 40819TIP3 H179031 9.359 7.964 10.886 -0.2373 -0.2276 -0.0491 40819TIP3 H279032 9.289 7.965 11.020 -0.8537 -0.7447 -0.3623 40820TIP3 OH279033 5.870 11.212 0.853 0.4972 -0.4110 -0.0254 40820TIP3 H179034 5.799 11.225 0.790 0.3258 0.0839 0.2662 40820TIP3 H279035 5.836 11.247 0.935 1.1642 0.0396 0.0644 40821TIP3 OH279036 1.425 9.056 3.414 -0.0912 -0.0736 0.1356 40821TIP3 H179037 1.424 9.142 3.372 -3.9097 0.8923 1.7111 40821TIP3 H279038 1.421 8.993 3.342 3.6549 0.8655 -1.0922 40822TIP3 OH279039 1.640 5.488 13.016 1.0566 -0.1230 -0.7079 40822TIP3 H179040 1.550 5.482 12.983 0.6912 -1.3409 0.4222 40822TIP3 H279041 1.687 5.418 12.972 0.9420 -0.7715 0.1790 40823TIP3 OH279042 9.867 3.533 1.693 0.1461 0.0777 -0.5314 40823TIP3 H179043 9.914 3.482 1.760 -0.5534 0.8535 0.5944 40823TIP3 H279044 9.775 3.529 1.720 -0.0785 0.8429 -1.1557 40824TIP3 OH279045 9.707 7.882 1.766 -0.5660 -0.2907 -0.6096 40824TIP3 H179046 9.655 7.857 1.690 -2.0755 -0.5093 0.4395 40824TIP3 H279047 9.643 7.919 1.827 0.6435 0.1048 0.4531 40825TIP3 OH279048 7.046 3.164 0.222 -0.4828 0.3987 -0.1600 40825TIP3 H179049 7.104 3.110 0.276 0.2478 0.8122 -0.5088 40825TIP3 H279050 7.098 3.242 0.202 -1.0915 0.6856 -0.6641 40826TIP3 OH279051 10.758 8.599 8.029 -0.0981 0.5571 -0.0712 40826TIP3 H179052 10.728 8.676 7.982 -0.1914 -0.3740 -1.6032 40826TIP3 H279053 10.773 8.533 7.961 0.8523 -0.4973 1.0964 40827TIP3 OH279054 11.183 5.690 9.686 -0.4566 -0.2733 -1.0296 40827TIP3 H179055 11.275 5.708 9.706 -0.7574 0.2988 -0.1119 40827TIP3 H279056 11.165 5.740 9.607 0.1747 -0.8690 -1.5692 40828TIP3 OH279057 5.162 5.138 3.288 0.0551 0.1918 -0.1594 40828TIP3 H179058 5.106 5.180 3.354 -0.5401 -0.0850 -0.4857 40828TIP3 H279059 5.170 5.204 3.219 -0.6844 -0.1190 -0.5616 40829TIP3 OH279060 8.198 2.825 3.813 0.0538 0.2940 0.1379 40829TIP3 H179061 8.133 2.797 3.749 -0.9549 4.7276 -1.1659 40829TIP3 H279062 8.280 2.829 3.764 -0.3873 2.0633 -0.5595 40830TIP3 OH279063 10.298 0.919 0.047 0.1867 -0.4207 0.1754 40830TIP3 H179064 10.364 0.929 -0.022 2.6848 -1.3644 2.2664 40830TIP3 H279065 10.305 0.827 0.074 -2.4568 -0.7239 0.1169 40831TIP3 OH279066 2.058 0.861 3.296 -0.3625 0.0617 0.6102 40831TIP3 H179067 2.134 0.864 3.354 -0.0718 -1.8525 0.4107 40831TIP3 H279068 1.984 0.887 3.351 0.1823 0.1551 1.3110 40832TIP3 OH279069 3.571 8.602 11.229 0.1237 -0.4509 -0.2518 40832TIP3 H179070 3.549 8.665 11.297 -1.7023 -1.6221 0.3263 40832TIP3 H279071 3.603 8.655 11.156 -2.3795 1.2687 -0.2054 40833TIP3 OH279072 2.333 3.510 3.682 -0.1742 -0.1230 -0.0652 40833TIP3 H179073 2.348 3.600 3.655 -2.9241 0.6226 0.5732 40833TIP3 H279074 2.290 3.517 3.767 0.9936 -2.1417 0.7651 40834TIP3 OH279075 1.655 7.390 11.549 -0.4017 -0.6052 0.3063 40834TIP3 H179076 1.676 7.483 11.543 1.2012 -1.0284 -2.2773 40834TIP3 H279077 1.680 7.365 11.638 0.1486 1.1896 0.6883 40835TIP3 OH279078 4.465 8.319 3.832 0.0386 0.4562 -0.4106 40835TIP3 H179079 4.415 8.395 3.863 0.2622 0.5374 -0.2498 40835TIP3 H279080 4.402 8.270 3.780 -0.5010 0.0351 0.6037 40836TIP3 OH279081 2.423 4.512 3.229 0.4549 -0.3808 -0.2503 40836TIP3 H179082 2.429 4.467 3.144 0.4802 0.3902 -0.6625 40836TIP3 H279083 2.512 4.540 3.247 0.9070 -2.4647 1.1236 40837TIP3 OH279084 1.304 7.328 7.986 -1.1460 -0.6871 0.0245 40837TIP3 H179085 1.241 7.366 7.925 -0.2771 -0.5246 -0.7823 40837TIP3 H279086 1.384 7.315 7.935 0.7701 2.6337 1.8597 40838TIP3 OH279087 4.178 11.525 9.430 -0.4106 0.4609 -0.0368 40838TIP3 H179088 4.236 11.601 9.440 -0.0417 0.0024 1.5609 40838TIP3 H279089 4.128 11.544 9.350 0.8103 1.6125 -0.5726 40839TIP3 OH279090 11.564 6.137 1.279 0.4985 0.6839 0.1865 40839TIP3 H179091 11.478 6.101 1.302 0.8491 0.1505 0.6684 40839TIP3 H279092 11.627 6.074 1.313 1.0776 0.8079 -0.6270 40840TIP3 OH279093 11.630 5.459 3.776 0.2866 0.2005 0.2764 40840TIP3 H179094 11.631 5.374 3.819 1.3720 -0.4301 -0.9303 40840TIP3 H279095 11.619 5.439 3.683 -1.9448 1.5166 0.1867 40841TIP3 OH279096 8.237 10.021 8.532 0.0156 -0.3162 0.3137 40841TIP3 H179097 8.275 9.934 8.519 -0.8510 -0.8164 1.0259 40841TIP3 H279098 8.146 10.004 8.556 0.0468 0.7549 1.2665 40842TIP3 OH279099 11.382 0.853 0.675 0.6310 -0.6662 0.0812 40842TIP3 H179100 11.296 0.827 0.709 0.4457 -0.6644 -0.3685 40842TIP3 H279101 11.443 0.829 0.744 -0.0408 2.6963 2.0474 40843TIP3 OH279102 9.553 8.696 11.797 0.2559 0.1646 -0.1746 40843TIP3 H179103 9.609 8.725 11.869 0.0035 0.8710 -0.2584 40843TIP3 H279104 9.528 8.777 11.752 0.6724 -0.2864 -1.2569 40844TIP3 OH279105 1.785 4.370 4.195 0.7639 0.4191 -0.1676 40844TIP3 H179106 1.831 4.291 4.166 0.8227 1.0617 -1.9768 40844TIP3 H279107 1.726 4.339 4.263 1.6451 -0.9678 0.0132 40845TIP3 OH279108 10.617 6.492 1.855 0.0381 0.5200 -0.5776 40845TIP3 H179109 10.631 6.582 1.826 1.7356 0.8408 1.0078 40845TIP3 H279110 10.563 6.500 1.934 -2.5251 -0.1498 -2.1709 40846TIP3 OH279111 9.635 4.253 9.253 0.1829 0.2762 0.0582 40846TIP3 H179112 9.578 4.329 9.242 0.2197 0.2980 0.0200 40846TIP3 H279113 9.612 4.218 9.339 0.2789 0.4242 0.1434 40847TIP3 OH279114 6.971 0.824 3.329 0.0932 0.4139 0.4724 40847TIP3 H179115 6.988 0.908 3.287 -0.5593 0.4154 0.1926 40847TIP3 H279116 7.037 0.817 3.397 -0.5383 1.6867 1.2629 40848TIP3 OH279117 0.309 5.414 3.506 0.2144 -0.4569 0.0773 40848TIP3 H179118 0.228 5.415 3.557 -0.0388 0.8343 -0.3176 40848TIP3 H279119 0.303 5.335 3.453 -1.5689 0.4258 -1.1342 40849TIP3 OH279120 4.678 5.296 11.287 -0.0824 -0.3974 0.5278 40849TIP3 H179121 4.650 5.216 11.243 0.7140 -0.4209 0.0532 40849TIP3 H279122 4.738 5.267 11.355 0.6953 -0.1689 -0.0471 40850TIP3 OH279123 1.664 8.422 1.867 -0.0262 0.3546 -0.7873 40850TIP3 H179124 1.716 8.460 1.939 2.1608 -1.2421 -1.4150 40850TIP3 H279125 1.642 8.497 1.812 -0.4738 1.4094 0.7438 40851TIP3 OH279126 1.825 4.071 12.265 -0.1085 -0.4198 -0.1393 40851TIP3 H179127 1.834 3.978 12.246 -0.0466 -0.5327 0.4196 40851TIP3 H279128 1.914 4.101 12.284 -0.2826 -0.5372 0.9374 40852TIP3 OH279129 0.739 3.163 0.673 0.3205 -0.2855 0.1047 40852TIP3 H179130 0.821 3.169 0.623 -0.0737 -2.7472 -0.9574 40852TIP3 H279131 0.690 3.094 0.631 -1.9421 0.4740 1.3294 40853TIP3 OH279132 3.980 3.923 11.914 0.1153 0.2218 0.3849 40853TIP3 H179133 3.891 3.928 11.950 0.6986 0.2184 1.8957 40853TIP3 H279134 4.011 4.014 11.915 0.3159 0.1529 0.3586 40854TIP3 OH279135 7.178 7.424 12.590 -0.4224 -0.0741 0.7020 40854TIP3 H179136 7.173 7.515 12.617 -1.2377 0.5100 -1.2563 40854TIP3 H279137 7.270 7.412 12.564 -0.6946 0.7275 -0.7091 40855TIP3 OH279138 3.800 5.083 10.623 -0.4721 0.0093 -0.1575 40855TIP3 H179139 3.731 5.073 10.557 -0.2248 -0.3571 -0.3679 40855TIP3 H279140 3.773 5.027 10.695 0.0139 -0.8135 -0.5896 40856TIP3 OH279141 4.687 0.355 3.252 0.1143 -0.1700 0.0836 40856TIP3 H179142 4.771 0.320 3.282 0.2213 -0.0940 -0.1267 40856TIP3 H279143 4.679 0.440 3.295 -0.1746 -0.4764 0.6444 40857TIP3 OH279144 3.196 1.157 11.284 -0.1945 0.2129 0.5165 40857TIP3 H179145 3.260 1.223 11.312 0.4272 0.2539 -0.9107 40857TIP3 H279146 3.133 1.205 11.232 -1.8368 0.2929 2.4528 40858TIP3 OH279147 5.849 7.672 2.104 -0.7141 0.0185 1.0014 40858TIP3 H179148 5.795 7.751 2.094 -0.4799 0.0450 -0.3600 40858TIP3 H279149 5.908 7.693 2.176 0.3960 1.7703 -0.3135 40859TIP3 OH279150 0.945 7.657 3.719 -0.6229 -0.0793 -0.3965 40859TIP3 H179151 0.876 7.720 3.701 0.9034 1.5351 -0.8249 40859TIP3 H279152 0.984 7.638 3.633 0.8253 0.7016 0.0455 40860TIP3 OH279153 1.901 8.684 1.172 0.2739 0.3777 -0.6628 40860TIP3 H179154 1.827 8.743 1.158 0.5744 1.2419 1.1950 40860TIP3 H279155 1.861 8.597 1.179 -0.6039 0.8618 0.5258 40861TIP3 OH279156 9.933 3.938 1.860 -1.0396 0.3396 -0.9437 40861TIP3 H179157 9.857 3.881 1.846 -0.7358 -0.7826 1.4040 40861TIP3 H279158 10.001 3.900 1.804 -0.9477 -1.5195 0.3031 40862TIP3 OH279159 4.674 0.845 12.524 0.1742 0.4574 0.0423 40862TIP3 H179160 4.584 0.879 12.522 1.0046 2.8874 -1.9905 40862TIP3 H279161 4.701 0.854 12.615 -1.8598 -1.1800 0.8981 40863TIP3 OH279162 7.077 8.063 0.356 0.4493 -0.0552 -0.1853 40863TIP3 H179163 7.140 8.133 0.343 0.1695 0.2275 -0.0225 40863TIP3 H279164 7.015 8.097 0.421 0.8051 -0.7715 0.5545 40864TIP3 OH279165 5.897 6.182 4.314 0.1963 -0.0268 0.1832 40864TIP3 H179166 5.874 6.275 4.310 0.6048 0.0649 -0.1580 40864TIP3 H279167 5.992 6.181 4.313 0.2688 -0.3659 2.4021 40865TIP3 OH279168 2.306 4.317 3.736 -0.5296 0.3969 0.1670 40865TIP3 H179169 2.280 4.225 3.733 -2.2581 0.8236 0.9053 40865TIP3 H279170 2.383 4.318 3.793 -1.0600 -0.4998 0.9378 40866TIP3 OH279171 2.337 10.266 2.491 0.2453 -0.0142 -0.2655 40866TIP3 H179172 2.405 10.309 2.439 1.3101 -1.2610 0.0526 40866TIP3 H279173 2.374 10.260 2.579 -1.2500 1.4186 0.5017 40867TIP3 OH279174 5.772 10.927 1.468 0.8632 -0.4352 0.2978 40867TIP3 H179175 5.743 10.864 1.533 1.4602 0.2024 1.2067 40867TIP3 H279176 5.724 11.007 1.488 0.9631 -0.2643 -0.1235 40868TIP3 OH279177 1.323 3.938 3.640 0.0410 -1.2452 0.0446 40868TIP3 H179178 1.247 3.960 3.694 -2.6833 -2.5419 -2.9675 40868TIP3 H279179 1.321 4.001 3.568 1.4734 -1.6966 -0.4337 40869TIP3 OH279180 4.376 8.735 2.215 0.2035 0.1474 0.4577 40869TIP3 H179181 4.428 8.692 2.146 -3.2503 0.6129 -2.7333 40869TIP3 H279182 4.374 8.827 2.190 -3.2416 -0.0613 -0.5374 40870TIP3 OH279183 3.666 10.879 0.215 -0.4649 -0.4676 -0.1717 40870TIP3 H179184 3.657 10.889 0.120 -0.1995 -0.4445 -0.1947 40870TIP3 H279185 3.729 10.946 0.241 1.2400 -1.9488 -0.3085 40871TIP3 OH279186 6.167 10.211 1.194 0.0582 -0.4821 0.2721 40871TIP3 H179187 6.108 10.150 1.150 0.0097 -0.5838 0.4784 40871TIP3 H279188 6.148 10.296 1.154 0.7259 -0.7363 -0.6362 40872TIP3 OH279189 4.327 5.322 11.243 -0.6578 -0.5585 -0.1515 40872TIP3 H179190 4.232 5.314 11.244 -0.6572 -0.7883 -0.9104 40872TIP3 H279191 4.346 5.366 11.160 -0.1088 -0.4633 0.0231 40873TIP3 OH279192 2.539 2.908 3.528 -0.4017 0.6428 -0.0968 40873TIP3 H179193 2.449 2.930 3.553 -0.3498 0.8575 -0.0950 40873TIP3 H279194 2.551 2.818 3.558 -1.4259 -0.2854 -2.1915 40874TIP3 OH279195 4.435 7.750 3.042 -0.0111 0.2388 0.0564 40874TIP3 H179196 4.347 7.786 3.058 -0.5855 -0.9922 -0.2396 40874TIP3 H279197 4.444 7.752 2.947 -0.4270 -1.2110 -0.0350 40875TIP3 OH279198 2.205 1.374 3.809 -0.1132 -0.4788 0.2492 40875TIP3 H179199 2.232 1.336 3.726 -1.2274 0.1737 -0.4391 40875TIP3 H279200 2.283 1.371 3.864 0.2538 -2.3041 -0.2923 40876TIP3 OH279201 0.900 5.756 9.556 0.1199 -0.2688 0.5100 40876TIP3 H179202 0.830 5.717 9.504 1.7159 -1.1866 -1.1030 40876TIP3 H279203 0.959 5.794 9.491 1.6861 -0.5241 1.7180 40877TIP3 OH279204 1.711 7.096 12.442 -0.4841 -0.1461 -0.1533 40877TIP3 H179205 1.779 7.162 12.459 0.8749 -0.7720 -2.6050 40877TIP3 H279206 1.633 7.147 12.421 -0.2518 0.6154 0.7422 40878TIP3 OH279207 7.572 6.898 12.492 0.2248 0.2125 0.1943 40878TIP3 H179208 7.580 6.830 12.426 0.4313 -0.6976 1.1253 40878TIP3 H279209 7.495 6.949 12.465 -0.5076 -0.9706 -0.0199 40879TIP3 OH279210 2.078 7.503 10.535 -0.3824 -0.0365 -0.0460 40879TIP3 H179211 2.110 7.443 10.468 -1.3827 -2.0957 1.2135 40879TIP3 H279212 2.020 7.563 10.488 2.8365 1.9644 -1.8593 40880TIP3 OH279213 8.164 9.121 1.830 0.2794 0.0537 -0.5714 40880TIP3 H179214 8.095 9.084 1.773 0.5118 0.7323 -1.3036 40880TIP3 H279215 8.236 9.139 1.771 1.3811 -1.2891 0.2982 40881TIP3 OH279216 2.570 3.208 0.496 -0.1748 -0.2007 -0.3472 40881TIP3 H179217 2.580 3.197 0.402 1.2239 -0.2071 -0.2288 40881TIP3 H279218 2.506 3.279 0.506 -0.3304 -0.1991 -1.2938 40882TIP3 OH279219 3.980 10.382 0.412 0.0164 -0.2722 -0.0650 40882TIP3 H179220 3.894 10.341 0.419 -0.3204 0.0423 -1.8172 40882TIP3 H279221 3.965 10.460 0.359 1.3498 -0.0771 -0.1999 40883TIP3 OH279222 7.860 6.072 9.095 -0.1495 -0.5713 0.1177 40883TIP3 H179223 7.865 5.977 9.106 -1.1223 -0.8205 -1.2690 40883TIP3 H279224 7.773 6.095 9.126 1.4377 0.5975 4.5238 40884TIP3 OH279225 10.935 8.551 12.047 -0.7045 0.0053 -0.1460 40884TIP3 H179226 10.964 8.611 12.116 0.1296 -0.5020 -0.0434 40884TIP3 H279227 10.840 8.546 12.058 -0.5503 -0.3014 1.1572 40885TIP3 OH279228 3.573 9.174 10.055 0.1353 -0.0977 -0.1959 40885TIP3 H179229 3.650 9.121 10.074 0.0969 -0.2869 -0.5621 40885TIP3 H279230 3.527 9.126 9.986 0.1829 0.4824 -0.6389 40886TIP3 OH279231 6.989 6.375 1.357 0.2057 0.2095 0.0599 40886TIP3 H179232 6.960 6.406 1.271 -1.4126 -3.1151 -0.7650 40886TIP3 H279233 7.035 6.292 1.338 1.6951 0.4407 2.2719 40887TIP3 OH279234 0.630 9.392 12.296 0.5737 0.8152 -0.2996 40887TIP3 H179235 0.661 9.379 12.386 0.6216 0.4309 -0.3666 40887TIP3 H279236 0.680 9.467 12.264 2.7046 -0.7843 -0.9517 40888TIP3 OH279237 6.770 8.098 12.117 -0.5461 0.5183 -0.2229 40888TIP3 H179238 6.781 8.183 12.160 -1.3364 -1.9481 5.8107 40888TIP3 H279239 6.681 8.099 12.083 -0.7816 1.8541 0.3772 40889TIP3 OH279240 6.846 10.686 10.864 -0.4869 0.1280 0.5383 40889TIP3 H179241 6.806 10.611 10.820 0.4069 -0.2053 0.2737 40889TIP3 H279242 6.940 10.678 10.846 -0.3293 1.0800 0.8563 40890TIP3 OH279243 4.128 10.474 4.016 -0.2163 0.4203 -0.1887 40890TIP3 H179244 4.175 10.534 4.073 -0.2643 0.2555 0.0255 40890TIP3 H279245 4.084 10.413 4.075 0.4025 -0.2595 -0.4129 40891TIP3 OH279246 4.887 5.705 10.212 -0.1328 -0.9116 0.9782 40891TIP3 H179247 4.856 5.782 10.166 3.1216 0.0787 0.2379 40891TIP3 H279248 4.843 5.632 10.168 0.1625 0.2346 -1.3761 40892TIP3 OH279249 10.780 8.440 11.149 0.4067 -0.1739 -0.0525 40892TIP3 H179250 10.813 8.448 11.238 -0.5785 2.4448 0.1497 40892TIP3 H279251 10.857 8.456 11.094 0.7576 -0.5176 0.3263 40893TIP3 OH279252 11.497 11.287 0.071 0.1917 0.1558 0.1849 40893TIP3 H179253 11.447 11.307 -0.008 1.2220 -1.7366 -1.0218 40893TIP3 H279254 11.589 11.295 0.044 0.5676 -0.3754 1.2359 40894TIP3 OH279255 7.651 1.624 8.857 -0.2953 -0.1684 -0.5822 40894TIP3 H179256 7.714 1.625 8.929 -1.8465 0.1812 0.8431 40894TIP3 H279257 7.680 1.552 8.801 1.6386 0.3008 -0.2768 40895TIP3 OH279258 4.610 3.239 1.855 -0.3234 0.4587 -0.0990 40895TIP3 H179259 4.608 3.293 1.934 0.2892 -0.2174 0.3984 40895TIP3 H279260 4.578 3.296 1.786 0.9954 1.6951 0.2586 40896TIP3 OH279261 1.131 8.300 10.381 0.2559 -0.5420 0.1512 40896TIP3 H179262 1.150 8.346 10.299 -1.0297 -0.3752 -0.0709 40896TIP3 H279263 1.210 8.249 10.399 1.2882 0.8815 -0.1868 40897TIP3 OH279264 0.945 10.310 0.054 0.1954 -0.7323 0.3454 40897TIP3 H179265 0.950 10.386 -0.004 0.8186 -0.4159 0.8061 40897TIP3 H279266 0.884 10.251 0.010 -1.0795 0.4438 0.4513 40898TIP3 OH279267 11.410 9.333 9.728 0.2322 -0.1881 0.1515 40898TIP3 H179268 11.401 9.422 9.763 0.8135 -0.8702 2.2446 40898TIP3 H279269 11.501 9.309 9.747 -0.0421 -1.3877 0.0570 40899TIP3 OH279270 4.252 9.257 2.476 -0.1000 -0.2889 0.4772 40899TIP3 H179271 4.195 9.302 2.539 -0.3051 0.1382 -0.0067 40899TIP3 H279272 4.338 9.257 2.518 -0.3276 -0.4135 0.9571 40900TIP3 OH279273 6.424 7.073 1.680 0.3041 0.0161 -0.3334 40900TIP3 H179274 6.330 7.054 1.674 0.7490 -2.6305 0.0603 40900TIP3 H279275 6.430 7.136 1.752 -1.1000 -0.7524 0.5177 40901TIP3 OH279276 1.973 11.345 8.001 -0.9331 0.4191 -0.2382 40901TIP3 H179277 1.983 11.437 8.025 2.2225 0.2215 -0.4175 40901TIP3 H279278 1.933 11.305 8.079 -1.8925 1.8143 0.0228 40902TIP3 OH279279 1.158 1.661 0.995 -0.7024 0.0328 -0.3513 40902TIP3 H179280 1.104 1.739 0.996 -1.3311 -0.3665 -1.5275 40902TIP3 H279281 1.235 1.684 0.942 -0.4716 0.1099 0.0111 40903TIP3 OH279282 10.346 4.925 0.723 0.1684 0.5112 0.3189 40903TIP3 H179283 10.368 5.007 0.767 0.5884 0.3951 0.3232 40903TIP3 H279284 10.429 4.881 0.711 -0.0644 0.0604 0.3570 40904TIP3 OH279285 1.393 5.201 1.533 -0.3008 0.0676 0.3527 40904TIP3 H179286 1.379 5.295 1.547 1.1123 0.2819 0.4817 40904TIP3 H279287 1.340 5.180 1.456 -3.1599 0.2528 2.1070 40905TIP3 OH279288 1.408 7.531 12.120 0.2685 -0.7708 0.6275 40905TIP3 H179289 1.488 7.532 12.173 -0.0136 -1.9886 1.1375 40905TIP3 H279290 1.415 7.607 12.063 0.5517 0.6602 2.4851 40906TIP3 OH279291 6.482 11.046 4.149 0.1199 0.9735 -0.5015 40906TIP3 H179292 6.391 11.058 4.175 -0.0400 -2.0460 0.7891 40906TIP3 H279293 6.477 11.015 4.059 -0.4085 -1.4938 0.3063 40907TIP3 OH279294 1.980 4.556 0.937 -0.0149 -0.0289 -0.2918 40907TIP3 H179295 1.887 4.565 0.955 0.0893 -0.1689 0.3173 40907TIP3 H279296 1.987 4.478 0.882 -0.1415 -0.6943 0.6227 40908TIP3 OH279297 5.203 6.313 8.678 0.2206 -0.0033 0.2589 40908TIP3 H179298 5.213 6.230 8.632 0.0855 -0.2299 0.6260 40908TIP3 H279299 5.280 6.318 8.735 0.3766 0.2619 0.0228 40909TIP3 OH279300 0.040 1.354 1.567 0.5061 -0.2661 0.5954 40909TIP3 H179301 -0.020 1.333 1.639 0.8958 -2.2248 0.4191 40909TIP3 H279302 -0.015 1.346 1.488 0.1767 1.4744 0.6200 40910TIP3 OH279303 7.483 1.836 8.899 -0.2879 -0.2172 0.6342 40910TIP3 H179304 7.398 1.813 8.861 0.2573 -0.4213 -0.4782 40910TIP3 H279305 7.543 1.770 8.866 0.6476 0.9147 0.0095 40911TIP3 OH279306 4.059 9.660 11.491 -0.1519 -0.0393 -0.4136 40911TIP3 H179307 4.152 9.652 11.511 -0.5676 -0.1822 1.5877 40911TIP3 H279308 4.055 9.658 11.395 2.2369 3.4212 -0.7690 40912TIP3 OH279309 5.625 7.018 3.203 0.5298 0.1797 0.2269 40912TIP3 H179310 5.611 7.078 3.130 -0.5276 0.0924 0.3484 40912TIP3 H279311 5.559 6.950 3.191 0.1247 0.3381 1.4431 40913TIP3 OH279312 10.778 5.466 3.353 0.8633 -0.1298 -0.2558 40913TIP3 H179313 10.845 5.424 3.300 0.1535 -3.3232 1.1562 40913TIP3 H279314 10.699 5.414 3.338 -0.6020 1.8069 0.2823 40914TIP3 OH279315 5.985 6.137 0.518 0.0180 0.0445 0.1323 40914TIP3 H179316 5.901 6.097 0.539 -0.5077 1.3797 0.6820 40914TIP3 H279317 6.047 6.096 0.578 -0.4255 -0.2557 0.3887 40915TIP3 OH279318 11.126 3.340 11.199 0.1777 -0.8155 -0.0284 40915TIP3 H179319 11.184 3.334 11.275 1.3580 -2.7807 -0.9865 40915TIP3 H279320 11.140 3.428 11.164 0.0549 -0.0965 1.6563 40916TIP3 OH279321 4.813 6.786 0.191 0.0526 0.2291 0.2609 40916TIP3 H179322 4.887 6.816 0.138 0.2530 1.0712 0.9806 40916TIP3 H279323 4.808 6.850 0.262 -0.5237 -0.5784 0.9685 40917TIP3 OH279324 5.375 8.487 4.000 0.7108 -0.0017 -0.0296 40917TIP3 H179325 5.423 8.406 4.016 0.1449 -0.4918 -0.7161 40917TIP3 H279326 5.367 8.490 3.904 0.3410 0.6353 0.0209 40918TIP3 OH279327 3.075 7.955 9.291 -0.0851 -0.0018 -0.8516 40918TIP3 H179328 3.094 8.041 9.330 -1.2704 0.6868 -1.7114 40918TIP3 H279329 2.980 7.945 9.301 0.0945 -1.4561 -0.3310 40919TIP3 OH279330 4.262 9.707 1.426 0.1723 -0.5057 -0.6136 40919TIP3 H179331 4.296 9.796 1.438 -0.6888 -0.2886 0.3972 40919TIP3 H279332 4.166 9.718 1.430 0.0538 -1.4380 -0.7735 40920TIP3 OH279333 7.882 5.402 12.573 -0.4947 0.2990 0.5476 40920TIP3 H179334 7.904 5.404 12.480 -0.8644 -0.6279 0.4311 40920TIP3 H279335 7.930 5.326 12.607 -2.0891 -0.7086 0.6525 40921TIP3 OH279336 11.468 11.342 2.101 -0.1273 -0.2622 -0.4876 40921TIP3 H179337 11.474 11.378 2.190 -0.4553 -0.4797 -0.3754 40921TIP3 H279338 11.500 11.412 2.044 -2.6703 1.0170 -0.4733 40922TIP3 OH279339 2.484 7.472 13.048 -0.1159 -0.4152 -0.3370 40922TIP3 H179340 2.453 7.408 13.112 -1.0086 0.0288 -0.3230 40922TIP3 H279341 2.492 7.554 13.097 2.3896 -0.7691 0.0031 40923TIP3 OH279342 11.234 3.738 1.106 -0.0775 0.4779 0.4049 40923TIP3 H179343 11.243 3.696 1.191 2.2577 0.4942 0.2395 40923TIP3 H279344 11.146 3.714 1.076 -0.2379 -1.0932 1.9846 40924TIP3 OH279345 1.482 5.694 10.340 0.4385 0.3475 -0.1876 40924TIP3 H179346 1.519 5.622 10.289 2.7663 0.1830 1.5858 40924TIP3 H279347 1.499 5.772 10.288 3.8500 0.3322 0.6863 40925TIP3 OH279348 0.282 2.349 1.140 0.1076 -0.5714 0.2228 40925TIP3 H179349 0.261 2.401 1.063 0.7729 1.0603 1.0999 40925TIP3 H279350 0.199 2.307 1.164 -0.7859 1.0679 0.1861 40926TIP3 OH279351 5.570 8.624 3.570 0.4770 0.4153 -0.1820 40926TIP3 H179352 5.615 8.590 3.493 -0.5073 -0.6386 -0.3321 40926TIP3 H279353 5.639 8.639 3.635 1.0356 -1.5263 -0.2570 40927TIP3 OH279354 2.461 11.620 9.705 -0.1801 -0.5237 0.0432 40927TIP3 H179355 2.464 11.595 9.797 -0.5623 0.0539 0.2157 40927TIP3 H279356 2.373 11.654 9.692 0.2590 0.5328 -0.2302 40928TIP3 OH279357 6.604 3.476 3.919 -0.5567 0.0393 -0.0734 40928TIP3 H179358 6.675 3.439 3.866 0.0208 0.6812 0.2411 40928TIP3 H279359 6.567 3.546 3.865 0.2971 0.9671 0.5052 40929TIP3 OH279360 8.567 5.822 8.708 -0.2932 0.2982 -0.2301 40929TIP3 H179361 8.596 5.912 8.719 -0.6449 0.3793 0.0567 40929TIP3 H279362 8.492 5.814 8.766 1.4146 -0.9984 1.9118 40930TIP3 OH279363 10.206 8.884 8.841 0.3410 0.4532 0.2048 40930TIP3 H179364 10.207 8.828 8.764 1.7042 1.9679 -0.9346 40930TIP3 H279365 10.113 8.898 8.860 -0.0148 0.2154 -1.2886 40931TIP3 OH279366 3.811 7.528 1.608 -0.1283 0.4192 0.1492 40931TIP3 H179367 3.890 7.513 1.659 0.1389 -0.3124 -0.4576 40931TIP3 H279368 3.843 7.559 1.523 -0.5566 1.5199 0.3696 40932TIP3 OH279369 6.359 5.822 1.449 -0.4155 -0.0729 -0.4535 40932TIP3 H179370 6.413 5.902 1.449 -1.0089 0.3390 -0.9976 40932TIP3 H279371 6.344 5.803 1.356 0.1585 -1.1313 -0.3444 40933TIP3 OH279372 4.193 6.288 0.182 -0.1191 0.1757 -0.4261 40933TIP3 H179373 4.248 6.221 0.223 -0.8669 -0.1474 0.0745 40933TIP3 H279374 4.224 6.370 0.219 1.6968 0.2845 -2.0382 40934TIP3 OH279375 5.781 3.443 9.853 -0.1395 0.0137 -0.3124 40934TIP3 H179376 5.784 3.410 9.943 1.3704 -0.7841 -0.6157 40934TIP3 H279377 5.823 3.374 9.801 0.1469 1.0119 -1.4541 40935TIP3 OH279378 1.915 11.766 12.637 -0.4883 0.3647 -0.0582 40935TIP3 H179379 1.946 11.705 12.571 -0.0065 -0.1712 0.6491 40935TIP3 H279380 1.897 11.712 12.714 -1.7964 0.8611 0.0235 40936TIP3 OH279381 1.415 1.495 0.543 0.1427 -0.0670 0.7009 40936TIP3 H179382 1.510 1.493 0.544 0.1544 -2.6614 1.1287 40936TIP3 H279383 1.391 1.477 0.453 0.0355 0.8389 0.5408 40937TIP3 OH279384 0.254 8.092 0.210 -0.0120 -0.6219 -0.7543 40937TIP3 H179385 0.162 8.107 0.188 -0.4845 1.4756 2.1505 40937TIP3 H279386 0.302 8.155 0.157 -0.9553 2.9373 2.2290 40938TIP3 OH279387 6.868 1.560 11.765 0.0077 0.0393 -0.0025 40938TIP3 H179388 6.812 1.560 11.687 -0.6853 1.3020 0.4649 40938TIP3 H279389 6.872 1.652 11.791 1.0863 -0.2312 0.8573 40939TIP3 OH279390 1.380 8.601 10.659 0.2238 0.1292 -0.1900 40939TIP3 H179391 1.344 8.517 10.631 2.0369 -0.6794 -0.2142 40939TIP3 H279392 1.355 8.661 10.588 -0.7635 -0.4422 -0.3611 40940TIP3 OH279393 0.878 8.794 2.873 0.2500 -0.2662 -0.3042 40940TIP3 H179394 0.905 8.863 2.812 0.1913 0.0376 0.0108 40940TIP3 H279395 0.789 8.820 2.900 0.5710 0.0243 0.5066 40941TIP3 OH279396 8.121 3.747 12.542 0.1810 0.5080 0.1666 40941TIP3 H179397 8.141 3.763 12.450 1.4373 0.0038 0.3362 40941TIP3 H279398 8.069 3.823 12.569 -0.8365 0.3141 -1.1381 40942TIP3 OH279399 3.632 6.544 8.239 0.1031 0.1695 0.1440 40942TIP3 H179400 3.694 6.473 8.229 -1.6977 -1.4881 0.0602 40942TIP3 H279401 3.643 6.597 8.160 2.3107 0.7553 0.7715 40943TIP3 OH279402 5.028 4.695 2.741 -0.4297 0.0770 -0.2121 40943TIP3 H179403 4.988 4.630 2.685 -0.1705 -0.1884 -0.0922 40943TIP3 H279404 4.966 4.708 2.813 -0.0884 -0.6881 0.2299 40944TIP3 OH279405 7.086 8.019 0.749 -0.3454 -0.4214 0.2122 40944TIP3 H179406 7.169 8.025 0.702 -0.7008 3.5177 -0.2887 40944TIP3 H279407 7.098 8.074 0.826 -2.1034 -0.7728 0.7835 40945TIP3 OH279408 6.441 7.603 3.293 0.2881 -0.1795 0.4613 40945TIP3 H179409 6.435 7.698 3.284 -0.5310 -0.1001 1.6517 40945TIP3 H279410 6.526 7.588 3.334 1.3552 -0.1373 -1.6148 40946TIP3 OH279411 10.650 3.085 3.584 0.4989 -0.0449 -0.3837 40946TIP3 H179412 10.665 3.137 3.663 0.9627 0.1264 -0.5787 40946TIP3 H279413 10.731 3.096 3.533 1.2268 -2.1407 0.2107 40947TIP3 OH279414 0.355 6.817 10.610 0.8381 0.0462 -0.6111 40947TIP3 H179415 0.362 6.795 10.703 -1.2523 -1.0736 -0.6600 40947TIP3 H279416 0.409 6.752 10.566 0.4012 -0.5445 -0.2848 40948TIP3 OH279417 6.416 11.695 11.240 0.2038 -0.1595 -0.5597 40948TIP3 H179418 6.469 11.762 11.199 -0.1737 0.8297 0.5097 40948TIP3 H279419 6.457 11.682 11.326 -0.1092 -0.8291 -0.5073 40949TIP3 OH279420 4.252 3.131 0.372 -0.4418 -0.1263 -0.4016 40949TIP3 H179421 4.317 3.073 0.411 1.2045 1.9408 0.1319 40949TIP3 H279422 4.255 3.112 0.278 -0.1494 -1.0697 -0.2085 40950TIP3 OH279423 2.486 3.672 2.396 -0.1557 0.6874 0.4098 40950TIP3 H179424 2.572 3.711 2.377 0.0041 0.8218 1.3812 40950TIP3 H279425 2.445 3.664 2.310 -0.1272 2.8114 0.1367 40951TIP3 OH279426 8.678 4.941 1.113 -0.2876 0.5881 -0.3787 40951TIP3 H179427 8.686 5.003 1.187 0.4830 -0.8163 0.7732 40951TIP3 H279428 8.728 4.982 1.043 1.8475 0.4619 0.9659 40952TIP3 OH279429 6.195 11.008 0.988 0.4116 0.4537 -0.1455 40952TIP3 H179430 6.266 11.032 0.929 0.8969 1.1974 0.7220 40952TIP3 H279431 6.175 10.917 0.966 -1.0381 1.3339 -3.0945 40953TIP3 OH279432 9.699 3.018 1.130 0.3214 0.2292 -0.4584 40953TIP3 H179433 9.657 2.945 1.085 -0.4996 1.1792 -1.2645 40953TIP3 H279434 9.788 3.020 1.096 1.4905 -2.4643 2.0325 40954TIP3 OH279435 1.963 8.736 9.660 0.0326 0.3874 -0.2998 40954TIP3 H179436 1.960 8.818 9.710 -0.2128 -0.2996 0.8521 40954TIP3 H279437 1.899 8.747 9.591 -1.0880 0.6199 0.7506 40955TIP3 OH279438 9.075 7.966 8.415 0.2513 -0.6028 0.1898 40955TIP3 H179439 9.008 8.029 8.387 0.7303 0.5319 1.5006 40955TIP3 H279440 9.127 7.950 8.337 -0.1327 0.3185 -0.2657 40956TIP3 OH279441 0.229 0.377 11.260 0.3098 -0.0566 0.2480 40956TIP3 H179442 0.222 0.282 11.248 1.9583 0.1358 -3.6865 40956TIP3 H279443 0.301 0.388 11.322 0.4262 -1.3661 0.3778 40957TIP3 OH279444 11.293 8.802 3.693 -0.0382 -0.3082 0.7696 40957TIP3 H179445 11.263 8.860 3.763 2.0463 1.4612 0.2957 40957TIP3 H279446 11.361 8.852 3.648 -1.2949 -1.3346 -2.5755 40958TIP3 OH279447 0.566 9.944 13.075 0.6107 0.5555 0.2484 40958TIP3 H179448 0.537 10.020 13.023 -0.1489 0.6165 0.7413 40958TIP3 H279449 0.486 9.913 13.117 0.8535 -0.7365 -0.2036 40959TIP3 OH279450 2.766 2.757 1.103 0.6638 0.1199 -0.3255 40959TIP3 H179451 2.785 2.664 1.092 0.5508 0.2166 -1.4631 40959TIP3 H279452 2.681 2.760 1.147 1.3171 -0.3033 1.0128 40960TIP3 OH279453 1.229 0.915 4.558 0.5246 -0.6573 -0.4985 40960TIP3 H179454 1.253 0.860 4.633 0.7379 1.9072 1.4516 40960TIP3 H279455 1.141 0.946 4.579 0.9570 0.8430 -0.8419 40961TIP3 OH279456 4.808 4.236 2.107 -0.0911 -0.3303 0.5232 40961TIP3 H179457 4.819 4.166 2.043 1.3826 -2.0648 2.5221 40961TIP3 H279458 4.714 4.237 2.126 -0.2350 -1.2892 -0.0762 40962TIP3 OH279459 11.204 8.847 12.400 0.1631 -0.0119 0.2337 40962TIP3 H179460 11.171 8.781 12.460 -0.5382 -1.2710 -1.4578 40962TIP3 H279461 11.243 8.797 12.328 1.3122 1.4309 -0.2118 40963TIP3 OH279462 5.023 2.783 9.704 -0.0067 0.0301 0.5208 40963TIP3 H179463 5.055 2.843 9.771 0.6177 -0.5449 0.7552 40963TIP3 H279464 5.046 2.825 9.621 1.4235 -0.3621 0.6764 40964TIP3 OH279465 10.592 9.596 1.226 -0.0919 -0.5440 0.0956 40964TIP3 H179466 10.670 9.651 1.230 -0.2717 -0.1476 -1.2756 40964TIP3 H279467 10.519 9.657 1.229 -0.3267 -0.8234 0.1051 40965TIP3 OH279468 1.247 4.987 9.741 -0.0933 -0.2938 0.3532 40965TIP3 H179469 1.260 5.050 9.670 0.7519 1.0434 1.6357 40965TIP3 H279470 1.184 5.030 9.799 0.2831 -0.7482 1.1062 40966TIP3 OH279471 9.467 1.396 3.549 0.5654 0.0501 0.4756 40966TIP3 H179472 9.400 1.434 3.606 1.5245 0.9933 1.0348 40966TIP3 H279473 9.545 1.449 3.566 2.0693 -2.3183 1.4517 40967TIP3 OH279474 2.327 4.454 9.072 0.7685 -0.0399 0.0414 40967TIP3 H179475 2.418 4.427 9.067 0.4445 -1.1290 -0.1465 40967TIP3 H279476 2.323 4.534 9.020 1.8714 0.7390 1.1045 40968TIP3 OH279477 8.485 0.226 0.476 -0.1298 -0.2598 -0.2640 40968TIP3 H179478 8.415 0.169 0.509 -0.1815 -0.0727 -0.0532 40968TIP3 H279479 8.564 0.191 0.517 -0.1817 -0.0848 -0.0120 40969TIP3 OH279480 2.954 7.514 11.221 -0.1018 -0.3121 0.2152 40969TIP3 H179481 2.966 7.482 11.310 1.3846 2.8265 1.2771 40969TIP3 H279482 2.906 7.596 11.231 -0.4986 -0.2085 -1.9783 40970TIP3 OH279483 9.557 7.761 3.222 -0.6356 -0.2720 0.1305 40970TIP3 H179484 9.637 7.800 3.187 -0.6553 -1.0778 -0.8498 40970TIP3 H279485 9.486 7.811 3.181 -0.6512 -0.9527 -0.7131 40971TIP3 OH279486 6.097 4.700 13.124 0.2490 -0.2254 -0.9252 40971TIP3 H179487 6.070 4.758 13.196 1.9912 0.1524 -0.5281 40971TIP3 H279488 6.188 4.678 13.144 0.4423 -0.9769 -2.4832 40972TIP3 OH279489 6.191 9.158 2.049 -0.4459 0.0582 -0.1205 40972TIP3 H179490 6.272 9.195 2.014 -0.9453 0.7836 -0.5288 40972TIP3 H279491 6.214 9.130 2.137 0.5759 -0.8967 -0.6519 40973TIP3 OH279492 6.496 4.995 4.256 0.2537 0.1042 -0.2159 40973TIP3 H179493 6.555 4.921 4.244 -0.1925 -0.3312 0.2431 40973TIP3 H279494 6.455 4.980 4.341 0.0261 0.7838 -0.2008 40974TIP3 OH279495 6.217 11.459 1.376 -0.0368 0.1806 0.2119 40974TIP3 H179496 6.245 11.504 1.456 0.5801 0.7910 -0.3269 40974TIP3 H279497 6.251 11.370 1.385 2.4099 0.9720 -0.5409 40975TIP3 OH279498 3.887 5.973 2.971 -0.5616 -0.2333 0.5259 40975TIP3 H179499 3.946 6.010 2.906 -3.1668 2.3460 -0.6265 40975TIP3 H279500 3.934 5.980 3.054 1.0600 0.8598 -0.4430 40976TIP3 OH279501 7.506 11.333 0.519 -0.5634 -0.2310 -0.5162 40976TIP3 H179502 7.547 11.247 0.506 -0.4445 -0.5775 1.6394 40976TIP3 H279503 7.524 11.354 0.611 0.3393 2.6200 -1.2334 40977TIP3 OH279504 8.188 4.641 0.404 0.1301 0.3793 0.1585 40977TIP3 H179505 8.231 4.592 0.475 -3.6271 -0.2824 2.2406 40977TIP3 H279506 8.194 4.583 0.328 -1.4667 -2.0753 1.7457 40978TIP3 OH279507 10.408 3.129 8.899 -0.1858 0.3162 0.4735 40978TIP3 H179508 10.396 3.201 8.961 2.6364 1.3361 -0.0158 40978TIP3 H279509 10.411 3.171 8.813 1.7556 -0.2630 0.2056 40979TIP3 OH279510 3.577 5.523 4.063 0.0375 0.0305 -0.5172 40979TIP3 H179511 3.662 5.537 4.020 0.5474 -0.6894 0.2168 40979TIP3 H279512 3.579 5.431 4.090 -0.7903 0.1303 -0.0758 40980TIP3 OH279513 9.159 1.766 10.108 0.5947 -0.3719 -0.0607 40980TIP3 H179514 9.141 1.857 10.130 -1.9716 -0.7437 -0.3183 40980TIP3 H279515 9.103 1.715 10.167 1.5203 -1.7722 -0.3342 40981TIP3 OH279516 6.179 8.975 9.920 -0.2050 0.1491 -0.4192 40981TIP3 H179517 6.146 8.907 9.861 1.4763 -2.1706 1.1161 40981TIP3 H279518 6.266 8.995 9.886 0.1694 -0.1024 0.3558 40982TIP3 OH279519 3.293 9.367 2.635 -0.0025 0.4032 0.2661 40982TIP3 H179520 3.214 9.360 2.582 0.5953 0.1344 -0.6125 40982TIP3 H279521 3.291 9.290 2.692 -1.4797 1.5382 1.8415 40983TIP3 OH279522 11.150 6.110 0.125 0.2576 -0.1668 -0.4582 40983TIP3 H179523 11.120 6.027 0.161 0.6943 -0.0885 0.1037 40983TIP3 H279524 11.237 6.092 0.090 1.5042 0.5955 1.9966 40984TIP3 OH279525 6.952 4.581 10.064 -0.1593 0.1146 -0.1933 40984TIP3 H179526 6.967 4.623 10.149 1.1576 0.2467 -0.4749 40984TIP3 H279527 7.038 4.576 10.024 -0.3504 -2.3523 -0.4173 40985TIP3 OH279528 10.936 11.228 9.372 -0.2813 0.3654 0.2383 40985TIP3 H179529 11.011 11.233 9.312 -0.5008 0.6116 -0.0166 40985TIP3 H279530 10.927 11.316 9.407 -0.6061 0.3988 0.0762 40986TIP3 OH279531 11.062 6.403 7.595 -0.2806 0.0607 0.3929 40986TIP3 H179532 10.976 6.436 7.571 0.6853 3.0017 0.6525 40986TIP3 H279533 11.087 6.454 7.672 2.0760 0.0010 -0.2531 40987TIP3 OH279534 8.006 2.936 4.105 -0.5118 0.5092 0.0788 40987TIP3 H179535 7.971 2.935 4.194 -2.5307 -0.9167 -0.6659 40987TIP3 H279536 8.058 3.016 4.100 -1.9352 1.6165 1.9522 40988TIP3 OH279537 3.284 2.170 9.506 0.2651 0.1633 -0.5774 40988TIP3 H179538 3.196 2.167 9.468 -0.3232 0.7804 0.6504 40988TIP3 H279539 3.343 2.170 9.431 -0.8491 1.8369 -1.5175 40989TIP3 OH279540 5.916 11.773 12.913 0.5139 -0.1737 -0.3188 40989TIP3 H179541 5.926 11.859 12.954 -3.2830 -0.2581 1.2212 40989TIP3 H279542 5.840 11.783 12.856 -1.4346 -2.9296 1.5595 40990TIP3 OH279543 6.845 9.336 11.513 -0.6310 -0.1168 0.6112 40990TIP3 H179544 6.876 9.352 11.602 0.1604 0.0754 0.3099 40990TIP3 H279545 6.921 9.354 11.458 -1.2521 0.2539 -0.1435 40991TIP3 OH279546 9.322 11.261 3.103 0.0839 -0.2119 0.7467 40991TIP3 H179547 9.325 11.194 3.172 -1.4356 -2.2361 -1.0457 40991TIP3 H279548 9.347 11.216 3.023 -0.0757 1.6079 -0.4018 40992TIP3 OH279549 3.588 6.239 0.680 0.2469 0.5780 -1.1128 40992TIP3 H179550 3.499 6.251 0.712 0.4383 2.7395 -1.2326 40992TIP3 H279551 3.578 6.200 0.593 -0.4120 -1.8766 -0.0196 40993TIP3 OH279552 0.468 10.731 12.298 0.0011 -0.4128 0.1655 40993TIP3 H179553 0.534 10.801 12.300 0.6590 -1.0349 1.4835 40993TIP3 H279554 0.384 10.777 12.301 0.3907 0.3903 4.1847 40994TIP3 OH279555 3.218 3.454 10.869 -0.1225 -0.4707 -0.0364 40994TIP3 H179556 3.200 3.467 10.776 -2.0911 -0.6322 0.2797 40994TIP3 H279557 3.228 3.542 10.904 -1.2951 -0.2933 -0.0898 40995TIP3 OH279558 7.485 1.491 10.615 -0.1013 -0.0108 -0.1158 40995TIP3 H179559 7.552 1.435 10.655 0.3048 0.0342 -0.7132 40995TIP3 H279560 7.509 1.579 10.641 0.7788 0.1173 -1.3061 40996TIP3 OH279561 2.499 10.269 10.557 0.5007 0.0752 -0.2577 40996TIP3 H179562 2.416 10.222 10.565 0.3541 0.2176 -0.8721 40996TIP3 H279563 2.565 10.207 10.588 -0.0893 0.9866 3.1396 40997TIP3 OH279564 4.611 4.229 12.713 0.6812 -0.0344 -0.1155 40997TIP3 H179565 4.622 4.219 12.619 0.4814 -0.0897 -0.1340 40997TIP3 H279566 4.580 4.319 12.724 1.1538 0.1232 -0.0630 40998TIP3 OH279567 3.329 7.229 12.689 0.1550 -0.4733 0.0239 40998TIP3 H179568 3.235 7.233 12.672 -0.0953 1.2838 1.5745 40998TIP3 H279569 3.336 7.195 12.778 0.9798 -0.2945 0.0361 40999TIP3 OH279570 11.707 8.611 7.784 -0.2057 -0.8901 0.8932 40999TIP3 H179571 11.662 8.562 7.852 -0.4619 -0.8674 0.7406 40999TIP3 H279572 11.797 8.621 7.817 -0.7218 0.5125 1.9577 41000TIP3 OH279573 7.411 7.703 1.886 -0.0525 0.2746 -0.4857 41000TIP3 H179574 7.368 7.652 1.818 -0.3691 -0.1394 0.0132 41000TIP3 H279575 7.343 7.762 1.919 -0.0865 0.0120 -0.0787 41001TIP3 OH279576 9.631 0.807 11.763 0.4564 0.2612 -0.0008 41001TIP3 H179577 9.578 0.885 11.781 0.5658 0.3768 -0.1784 41001TIP3 H279578 9.585 0.736 11.807 0.2670 0.3982 0.0225 41002TIP3 OH279579 1.526 3.343 12.165 0.1618 -0.0265 -0.6353 41002TIP3 H179580 1.487 3.423 12.203 0.7573 -0.1821 0.3392 41002TIP3 H279581 1.476 3.329 12.085 -0.2823 1.0550 -0.5768 41003TIP3 OH279582 7.662 2.005 9.044 -0.4181 0.4284 -0.2079 41003TIP3 H179583 7.630 2.095 9.047 0.4393 0.8398 -2.1826 41003TIP3 H279584 7.585 1.953 9.020 -1.3981 0.2793 2.7783 41004TIP3 OH279585 3.468 7.667 2.721 0.1083 -0.2938 -0.5484 41004TIP3 H179586 3.421 7.605 2.664 -0.6948 -0.9301 0.7473 41004TIP3 H279587 3.399 7.706 2.776 0.9913 -0.8188 0.9997 41005TIP3 OH279588 5.913 5.256 3.171 0.1722 0.8758 0.2324 41005TIP3 H179589 5.881 5.290 3.254 0.2429 0.2157 0.5311 41005TIP3 H279590 5.908 5.331 3.111 -1.4903 0.9163 0.3749 41006TIP3 OH279591 5.865 2.497 1.754 -0.3967 -0.2642 -0.1328 41006TIP3 H179592 5.826 2.564 1.697 -0.8749 -0.4519 -0.0298 41006TIP3 H279593 5.957 2.523 1.762 0.0863 -1.1310 -2.3016 41007TIP3 OH279594 0.558 10.872 3.395 0.0537 0.2051 -0.4055 41007TIP3 H179595 0.573 10.960 3.361 -0.9756 0.2310 -0.8339 41007TIP3 H279596 0.530 10.822 3.319 3.0644 -1.1899 -0.7392 41008TIP3 OH279597 6.690 6.472 0.479 -0.0740 0.2978 0.2692 41008TIP3 H179598 6.765 6.517 0.439 -1.3315 2.0503 -0.2961 41008TIP3 H279599 6.693 6.498 0.571 0.4502 -0.3081 0.4322 41009TIP3 OH279600 0.775 4.899 12.000 -0.2649 -0.4263 -0.6278 41009TIP3 H179601 0.835 4.841 12.047 -0.1707 -1.0716 -1.5152 41009TIP3 H279602 0.784 4.873 11.908 -1.5337 -0.1902 -0.8279 41010TIP3 OH279603 5.542 7.427 0.803 -0.0125 0.9000 0.1247 41010TIP3 H179604 5.614 7.442 0.740 -0.3304 2.3902 0.0778 41010TIP3 H279605 5.585 7.430 0.888 0.2903 -0.3049 0.0354 41011TIP3 OH279606 0.171 4.146 1.839 0.1729 -0.3847 0.3420 41011TIP3 H179607 0.239 4.203 1.873 -1.2702 1.3178 0.5483 41011TIP3 H279608 0.173 4.069 1.896 -1.4791 1.8992 3.8430 41012TIP3 OH279609 0.764 9.968 1.846 0.6578 -0.0228 0.0295 41012TIP3 H179610 0.777 10.042 1.786 -1.5572 -0.9319 -1.7432 41012TIP3 H279611 0.737 9.896 1.789 -0.7149 -1.2087 2.0521 41013TIP3 OH279612 7.350 9.024 10.860 -0.2079 -0.1137 0.1633 41013TIP3 H179613 7.299 8.964 10.915 -0.6837 0.7451 0.6771 41013TIP3 H279614 7.430 9.041 10.909 -0.5827 0.5645 0.5485 41014TIP3 OH279615 7.918 0.663 3.820 -0.7541 0.0646 -0.0968 41014TIP3 H179616 7.843 0.714 3.791 0.0223 2.4360 1.7046 41014TIP3 H279617 7.955 0.627 3.740 -1.7725 1.8101 -1.4186 41015TIP3 OH279618 1.416 11.576 3.620 0.6167 -0.0297 0.0712 41015TIP3 H179619 1.481 11.568 3.550 0.0374 0.2283 -0.5031 41015TIP3 H279620 1.346 11.515 3.594 1.5494 -1.9703 1.7614 41016TIP3 OH279621 5.255 4.826 3.896 0.0701 0.4169 -0.5294 41016TIP3 H179622 5.215 4.785 3.820 -0.7087 -0.1406 0.1606 41016TIP3 H279623 5.250 4.759 3.964 -0.4210 1.3414 0.3716 41017TIP3 OH279624 2.930 1.153 12.453 -0.1746 -0.5821 -0.2047 41017TIP3 H179625 2.911 1.148 12.359 -0.3797 0.4092 -0.2298 41017TIP3 H279626 3.021 1.184 12.456 -0.3709 -0.0231 -0.0737 41018TIP3 OH279627 4.557 3.926 3.367 0.0245 0.0580 0.0293 41018TIP3 H179628 4.483 3.971 3.407 0.2096 -0.4953 1.0203 41018TIP3 H279629 4.562 3.962 3.278 0.0020 1.7556 0.6952 41019TIP3 OH279630 0.876 5.356 12.543 0.2920 0.3138 -0.4221 41019TIP3 H179631 0.841 5.284 12.596 -0.7370 1.3772 0.3866 41019TIP3 H279632 0.970 5.336 12.535 0.5935 0.3108 2.2143 41020TIP3 OH279633 4.442 3.091 12.986 0.1229 -0.2490 -0.3300 41020TIP3 H179634 4.395 3.098 12.903 -0.9098 -0.8283 0.1863 41020TIP3 H279635 4.456 3.182 13.014 0.9996 -0.0282 -1.3927 41021TIP3 OH279636 5.977 11.450 1.251 0.1561 -0.1455 0.0764 41021TIP3 H179637 5.922 11.432 1.326 -0.6640 0.0170 -0.4751 41021TIP3 H279638 6.061 11.478 1.289 -0.6163 1.1055 0.9425 41022TIP3 OH279639 1.180 4.580 2.172 0.4244 -0.1923 0.2136 41022TIP3 H179640 1.107 4.548 2.119 1.0967 1.7124 -2.0265 41022TIP3 H279641 1.241 4.507 2.175 1.0048 0.0059 -2.9975 41023TIP3 OH279642 3.585 8.053 8.851 0.4580 0.0750 0.1490 41023TIP3 H179643 3.499 8.083 8.822 0.6569 -0.8090 -1.4718 41023TIP3 H279644 3.610 7.987 8.787 1.9583 -0.3385 1.1134 41024TIP3 OH279645 6.813 7.202 2.685 -0.5496 0.1036 -0.0550 41024TIP3 H179646 6.781 7.147 2.757 -0.6018 0.4067 0.1557 41024TIP3 H279647 6.745 7.195 2.618 0.3768 -1.7260 -0.8918 41025TIP3 OH279648 5.692 3.023 9.342 -0.1949 -0.1988 0.7144 41025TIP3 H179649 5.709 3.100 9.288 -0.7938 -1.5289 -1.5198 41025TIP3 H279650 5.597 3.026 9.359 -0.6940 -1.5987 -1.4359 41026TIP3 OH279651 5.067 0.424 4.020 -0.7208 0.7962 0.6255 41026TIP3 H179652 5.051 0.377 3.938 -0.2231 2.0170 -0.2079 41026TIP3 H279653 5.013 0.379 4.085 0.1393 -1.2285 -0.0048 41027TIP3 OH279654 2.952 8.466 1.635 0.8065 -0.3044 0.2338 41027TIP3 H179655 2.901 8.394 1.672 0.1854 0.5915 1.1634 41027TIP3 H279656 2.887 8.527 1.601 1.3290 -0.2357 -0.6656 41028TIP3 OH279657 0.666 7.690 0.222 0.9310 0.4272 0.2913 41028TIP3 H179658 0.723 7.662 0.152 -1.0358 -1.0852 -0.7941 41028TIP3 H279659 0.599 7.743 0.179 -0.3336 -0.5616 0.9634 41029TIP3 OH279660 2.731 11.635 12.287 -0.0378 0.1206 0.3465 41029TIP3 H179661 2.721 11.728 12.309 0.1794 -0.0717 1.2924 41029TIP3 H279662 2.826 11.623 12.280 0.0020 -0.2803 1.3995 41030TIP3 OH279663 0.543 11.203 11.740 0.4412 0.0283 -0.1414 41030TIP3 H179664 0.486 11.229 11.811 -0.0800 -0.8955 -0.2110 41030TIP3 H279665 0.488 11.206 11.662 0.8227 0.3574 -0.4032 41031TIP3 OH279666 4.833 4.340 5.181 0.2587 -0.1535 0.0531 41031TIP3 H179667 4.749 4.334 5.227 0.8966 1.4269 1.5770 41031TIP3 H279668 4.885 4.268 5.217 -0.0664 -0.4219 -0.0153 41032TIP3 OH279669 10.462 9.422 0.879 -0.8093 -0.1959 -0.6687 41032TIP3 H179670 10.486 9.467 0.798 0.0391 0.0803 -0.2668 41032TIP3 H279671 10.433 9.336 0.850 1.2062 -0.7659 -1.1638 41033TIP3 OH279672 5.352 6.297 3.209 -0.5050 -0.6104 -0.1183 41033TIP3 H179673 5.430 6.262 3.166 -0.7494 1.5425 -2.4956 41033TIP3 H279674 5.384 6.371 3.260 -0.8007 -0.5625 -0.0009 41034TIP3 OH279675 5.964 2.640 0.955 0.0272 -0.1978 -0.0161 41034TIP3 H179676 5.966 2.722 1.005 1.0095 -1.2104 1.7303 41034TIP3 H279677 6.046 2.641 0.905 -0.2864 0.1816 -0.5287 41035TIP3 OH279678 8.184 0.769 9.170 -0.4806 0.1164 -0.1724 41035TIP3 H179679 8.273 0.749 9.141 -0.6053 0.8828 -1.1252 41035TIP3 H279680 8.171 0.861 9.148 -0.9803 0.4456 1.3740 41036TIP3 OH279681 4.167 7.707 11.940 -0.0934 0.3992 0.3304 41036TIP3 H179682 4.074 7.714 11.963 -0.2155 1.7141 -0.4971 41036TIP3 H279683 4.197 7.629 11.988 -1.9341 -0.8711 -0.4473 41037TIP3 OH279684 6.744 7.136 10.379 -0.6785 0.0320 0.1294 41037TIP3 H179685 6.800 7.211 10.401 -1.1045 0.1012 1.0165 41037TIP3 H279686 6.663 7.152 10.427 -0.5673 -1.2982 0.7850 41038TIP3 OH279687 5.214 5.040 2.253 -0.1991 0.6289 0.3125 41038TIP3 H179688 5.269 5.116 2.234 1.4889 -0.3617 0.9844 41038TIP3 H279689 5.165 5.064 2.332 0.6582 0.8602 0.7793 41039TIP3 OH279690 10.088 0.846 11.076 -0.7765 -0.9530 -0.0348 41039TIP3 H179691 10.138 0.925 11.094 -0.6550 -1.3691 1.5494 41039TIP3 H279692 10.054 0.860 10.987 0.0439 0.4307 -0.1674 41040TIP3 OH279693 2.150 6.661 2.724 0.3487 -0.2151 -0.1600 41040TIP3 H179694 2.234 6.620 2.745 0.5128 0.4097 0.4363 41040TIP3 H279695 2.129 6.714 2.800 -0.5538 -0.2914 -0.3427 41041TIP3 OH279696 0.803 3.583 8.375 -0.1791 0.3990 -0.1139 41041TIP3 H179697 0.853 3.512 8.414 -1.4091 1.1956 3.2751 41041TIP3 H279698 0.725 3.541 8.339 0.1606 -0.1882 -0.1699 41042TIP3 OH279699 0.423 11.591 10.427 0.3433 -0.4455 -0.2173 41042TIP3 H179700 0.351 11.644 10.461 -0.4151 -2.3686 1.3262 41042TIP3 H279701 0.499 11.618 10.479 0.8996 1.7956 -2.0450 41043TIP3 OH279702 10.435 9.419 11.430 0.0644 0.7055 0.2788 41043TIP3 H179703 10.523 9.385 11.418 -0.2667 0.2010 -0.8113 41043TIP3 H279704 10.428 9.437 11.524 0.7746 -0.7434 0.6216 41044TIP3 OH279705 6.299 2.315 12.551 -0.3184 0.1075 -0.0033 41044TIP3 H179706 6.345 2.361 12.621 0.9949 0.2988 -0.9557 41044TIP3 H279707 6.356 2.241 12.531 -2.3964 -2.0548 1.5290 41045TIP3 OH279708 9.950 2.289 11.535 -0.5377 -0.2098 -0.0850 41045TIP3 H179709 9.875 2.304 11.592 0.2752 -0.4567 1.0776 41045TIP3 H279710 9.915 2.237 11.462 -1.6423 0.3473 0.0361 41046TIP3 OH279711 6.021 4.731 11.799 0.3989 -0.4559 0.1600 41046TIP3 H179712 5.978 4.707 11.717 -1.6704 -2.5969 1.7461 41046TIP3 H279713 5.959 4.787 11.844 1.3627 0.4032 0.4551 41047TIP3 OH279714 2.182 4.037 3.989 0.3752 -0.5843 -0.0537 41047TIP3 H179715 2.193 4.030 3.894 -0.2109 -2.2198 -0.0346 41047TIP3 H279716 2.256 3.988 4.026 0.0040 -0.8963 0.2938 41048TIP3 OH279717 4.792 2.443 11.451 -0.2957 -0.4202 -0.0362 41048TIP3 H179718 4.806 2.350 11.434 1.1924 0.1124 -2.0155 41048TIP3 H279719 4.732 2.472 11.383 -1.4692 -0.0748 1.1012 41049TIP3 OH279720 3.027 0.169 1.667 -0.2996 -0.1043 0.5074 41049TIP3 H179721 3.115 0.166 1.706 -0.0050 -1.0399 -0.1751 41049TIP3 H279722 2.967 0.171 1.741 0.2327 -2.1225 1.0685 41050TIP3 OH279723 9.571 2.565 0.433 -0.0896 0.2661 0.1152 41050TIP3 H179724 9.482 2.584 0.403 -0.2741 1.1886 1.1750 41050TIP3 H279725 9.560 2.543 0.526 0.5944 -1.3500 -0.1480 41051TIP3 OH279726 9.385 4.941 3.355 0.0341 -0.4375 -0.0152 41051TIP3 H179727 9.343 4.903 3.277 -1.7997 0.9617 0.2169 41051TIP3 H279728 9.383 4.870 3.419 -0.3191 -0.9795 -0.6026 41052TIP3 OH279729 0.420 4.497 11.532 0.1201 0.4116 -0.1228 41052TIP3 H179730 0.380 4.575 11.569 -0.8187 -0.2302 0.2661 41052TIP3 H279731 0.425 4.435 11.606 0.0184 -0.1983 -0.6160 41053TIP3 OH279732 6.910 0.771 5.063 -0.0731 -0.0530 -1.0878 41053TIP3 H179733 6.855 0.809 5.132 0.5175 0.7745 -1.0694 41053TIP3 H279734 6.943 0.689 5.101 1.8363 1.3222 0.3959 41054TIP3 OH279735 6.981 10.182 9.843 -1.0582 -0.1478 -0.1296 41054TIP3 H179736 6.902 10.213 9.886 -1.7104 0.8929 -1.9396 41054TIP3 H279737 7.019 10.119 9.904 -3.2317 -0.6391 0.8144 41055TIP3 OH279738 4.275 0.470 3.901 0.6025 0.6409 -0.3986 41055TIP3 H179739 4.330 0.449 3.976 -0.3241 0.4510 0.2426 41055TIP3 H279740 4.189 0.434 3.923 0.0231 1.5885 -1.0372 41056TIP3 OH279741 9.547 6.669 1.154 0.3555 -0.0764 -0.4518 41056TIP3 H179742 9.499 6.588 1.168 0.2955 0.0517 0.1087 41056TIP3 H279743 9.540 6.716 1.237 1.7355 -0.2050 -0.2450 41057TIP3 OH279744 3.875 4.912 9.143 0.9974 -0.1959 0.0351 41057TIP3 H179745 3.918 4.951 9.067 0.3281 -1.0841 -0.8174 41057TIP3 H279746 3.785 4.895 9.114 0.2804 0.8204 1.4992 41058TIP3 OH279747 6.173 3.072 11.041 -0.3476 -0.5155 0.2386 41058TIP3 H179748 6.211 3.128 11.109 -0.3116 0.2419 -0.3891 41058TIP3 H279749 6.236 3.078 10.968 -0.9255 -0.4335 -0.2573 41059TIP3 OH279750 9.190 4.404 11.680 0.0373 -0.2744 -0.0097 41059TIP3 H179751 9.097 4.399 11.661 0.7107 -1.4601 -3.8537 41059TIP3 H279752 9.207 4.498 11.691 -1.2866 0.1773 -1.5120 41060TIP3 OH279753 10.856 0.026 10.562 0.6522 -0.1606 0.2987 41060TIP3 H179754 10.818 -0.006 10.480 -1.5553 -1.0606 1.5661 41060TIP3 H279755 10.947 -0.004 10.560 0.3905 -0.9457 -1.4118 41061TIP3 OH279756 1.540 9.831 2.895 0.2293 0.0689 0.3895 41061TIP3 H179757 1.514 9.922 2.913 2.6880 0.7513 0.9131 41061TIP3 H279758 1.633 9.828 2.917 0.6644 -2.1345 -1.3583 41062TIP3 OH279759 7.775 7.744 3.829 0.5756 -0.1769 0.8911 41062TIP3 H179760 7.797 7.745 3.736 -1.7563 -0.0851 0.2644 41062TIP3 H279761 7.760 7.836 3.851 -1.2058 -0.3902 0.6949 41063TIP3 OH279762 4.869 1.507 1.779 -1.2622 0.0998 0.6170 41063TIP3 H179763 4.889 1.467 1.863 -4.1395 -1.1475 0.8202 41063TIP3 H279764 4.885 1.600 1.792 0.8802 -0.3648 1.6684 41064TIP3 OH279765 10.632 11.171 0.521 -0.4249 -0.0796 -0.3586 41064TIP3 H179766 10.679 11.108 0.466 0.9516 -0.3949 1.0657 41064TIP3 H279767 10.557 11.122 0.554 -1.4861 0.2313 -2.1856 41065TIP3 OH279768 4.069 8.988 0.934 -0.1066 0.2541 0.2312 41065TIP3 H179769 4.140 9.044 0.905 -0.2006 -0.4564 -1.4956 41065TIP3 H279770 4.027 9.036 1.005 1.8833 0.8239 1.0890 41066TIP3 OH279771 6.142 5.008 0.290 -0.2570 -0.5149 0.2470 41066TIP3 H179772 6.211 5.030 0.227 -0.8850 0.9257 -0.0006 41066TIP3 H279773 6.063 5.049 0.253 -0.4578 1.2748 2.4544 41067TIP3 OH279774 7.517 5.611 9.074 0.2658 0.2520 -0.3128 41067TIP3 H179775 7.538 5.701 9.097 2.7587 -0.5623 0.9258 41067TIP3 H279776 7.422 5.609 9.071 0.1389 3.1371 -1.3939 41068TIP3 OH279777 11.387 1.875 9.947 -0.3629 -0.5505 -0.4088 41068TIP3 H179778 11.402 1.813 10.018 -0.1012 -2.5326 -2.0728 41068TIP3 H279779 11.292 1.887 9.943 -0.2910 0.9689 1.3153 41069TIP3 OH279780 4.794 9.274 12.128 -0.0852 -0.1928 -0.0249 41069TIP3 H179781 4.823 9.243 12.042 3.8452 2.4583 0.1121 41069TIP3 H279782 4.810 9.200 12.186 1.0107 -0.7329 -0.9623 41070TIP3 OH279783 6.886 0.522 0.737 0.4480 0.3643 0.3004 41070TIP3 H179784 6.916 0.611 0.723 -0.0867 0.5037 0.0066 41070TIP3 H279785 6.854 0.521 0.827 0.2479 0.5263 0.2305 41071TIP3 OH279786 6.510 0.794 11.827 -0.0885 0.0121 -0.1492 41071TIP3 H179787 6.463 0.817 11.908 -0.3903 1.3916 -0.6798 41071TIP3 H279788 6.488 0.865 11.767 1.1219 -0.3575 -1.0449 41072TIP3 OH279789 6.084 7.713 2.276 -0.2734 -0.0653 0.1369 41072TIP3 H179790 6.119 7.638 2.323 0.1749 0.7075 1.0749 41072TIP3 H279791 6.111 7.789 2.328 -2.5734 0.6370 0.4611 41073TIP3 OH279792 9.259 0.423 3.556 0.4997 -0.1961 -0.0144 41073TIP3 H179793 9.280 0.448 3.646 -0.6511 1.1697 -0.1051 41073TIP3 H279794 9.341 0.439 3.507 0.5049 1.1538 0.3922 41074TIP3 OH279795 8.513 4.431 1.058 0.0554 0.9467 0.0123 41074TIP3 H179796 8.477 4.430 0.969 -0.2707 -0.5500 0.1316 41074TIP3 H279797 8.438 4.446 1.114 0.2547 1.8389 0.0520 41075TIP3 OH279798 0.876 9.234 10.797 0.3463 0.9223 -0.7918 41075TIP3 H179799 0.871 9.309 10.857 0.5468 -0.0605 0.5072 41075TIP3 H279800 0.787 9.223 10.765 -0.4444 -0.1943 1.5183 41076TIP3 OH279801 4.327 4.004 2.298 0.7231 -0.0352 -0.0514 41076TIP3 H179802 4.316 4.039 2.386 -0.3606 -0.9781 0.2211 41076TIP3 H279803 4.294 4.073 2.240 0.0754 0.0244 0.3781 41077TIP3 OH279804 11.031 5.705 10.078 -0.1265 0.5518 0.0772 41077TIP3 H179805 10.995 5.676 10.162 -0.0686 -1.3105 -0.4979 41077TIP3 H279806 11.125 5.717 10.096 0.2479 -1.6993 -0.1189 41078TIP3 OH279807 5.645 3.338 1.966 0.0023 -0.1242 0.1035 41078TIP3 H179808 5.672 3.268 1.906 1.2064 0.3548 0.0475 41078TIP3 H279809 5.720 3.398 1.968 0.0101 -0.1273 2.0831 41079TIP3 OH279810 10.350 7.858 10.698 0.2404 0.3098 0.1989 41079TIP3 H179811 10.287 7.928 10.680 1.4920 1.1650 -1.0634 41079TIP3 H279812 10.426 7.903 10.735 0.3219 -0.6528 1.2799 41080TIP3 OH279813 5.590 11.524 4.013 0.4238 0.4772 -0.3447 41080TIP3 H179814 5.607 11.474 3.933 1.5063 1.4729 -0.7584 41080TIP3 H279815 5.670 11.516 4.064 0.0457 0.5423 0.2685 41081TIP3 OH279816 6.210 4.408 12.784 -0.3465 -0.2924 -0.3594 41081TIP3 H179817 6.198 4.470 12.712 -0.0983 -0.5536 -0.6301 41081TIP3 H279818 6.303 4.385 12.781 0.2542 1.5613 1.5891 41082TIP3 OH279819 4.128 10.931 10.557 0.3084 0.5611 0.1953 41082TIP3 H179820 4.202 10.976 10.599 -1.7466 1.7110 2.8804 41082TIP3 H279821 4.060 10.930 10.623 -1.7728 -1.4413 -1.7907 41083TIP3 OH279822 10.508 10.469 10.598 0.0185 -0.6134 -0.2917 41083TIP3 H179823 10.510 10.503 10.508 2.2133 -1.6423 -0.6969 41083TIP3 H279824 10.454 10.391 10.592 -0.1899 -0.4470 -0.6376 41084TIP3 OH279825 7.822 8.781 11.865 -0.7306 -0.0433 0.2869 41084TIP3 H179826 7.754 8.829 11.820 -1.5056 -2.0114 -0.7725 41084TIP3 H279827 7.779 8.701 11.895 0.6663 -0.4673 1.2722 41085TIP3 OH279828 0.574 3.296 9.765 -0.4344 0.2158 -0.6869 41085TIP3 H179829 0.560 3.219 9.820 1.1385 -0.2897 -0.9418 41085TIP3 H279830 0.654 3.336 9.800 0.4885 0.0068 -2.4390 41086TIP3 OH279831 8.957 11.089 0.493 0.4889 0.0443 1.1810 41086TIP3 H179832 8.864 11.080 0.512 0.3882 0.6330 1.0025 41086TIP3 H279833 9.001 11.057 0.572 0.2011 -2.0535 0.5413 41087TIP3 OH279834 10.830 3.695 10.132 0.5939 -0.0086 -0.9322 41087TIP3 H179835 10.809 3.623 10.071 -0.9579 1.2865 -2.0173 41087TIP3 H279836 10.869 3.762 10.076 -1.1190 1.3201 -0.6065 41088TIP3 OH279837 2.841 2.876 10.515 0.1835 0.0618 0.2992 41088TIP3 H179838 2.763 2.924 10.543 1.2557 0.7317 2.3663 41088TIP3 H279839 2.852 2.808 10.582 -0.3065 -2.0402 -1.6391 41089TIP3 OH279840 5.428 5.022 10.505 -0.3246 0.0684 0.3459 41089TIP3 H179841 5.363 5.057 10.444 0.0803 0.7403 0.2959 41089TIP3 H279842 5.495 4.984 10.449 -0.3861 -0.1069 0.3899 41090TIP3 OH279843 2.621 9.013 11.563 -0.0656 0.2583 -0.5526 41090TIP3 H179844 2.702 8.964 11.543 -0.7365 -0.7318 -0.9298 41090TIP3 H279845 2.552 8.947 11.559 -1.6911 1.8465 -5.5114 41091TIP3 OH279846 4.525 0.544 4.075 -0.0113 -0.1929 -0.2715 41091TIP3 H179847 4.530 0.635 4.103 2.1952 -0.2634 -0.2415 41091TIP3 H279848 4.564 0.494 4.148 1.2871 -0.8567 -1.3770 41092TIP3 OH279849 11.645 1.283 11.480 0.1936 -0.0029 0.3121 41092TIP3 H179850 11.627 1.201 11.527 0.0425 -0.3503 -0.3328 41092TIP3 H279851 11.739 1.280 11.462 1.2013 2.0373 4.1037 41093TIP3 OH279852 2.341 1.905 12.066 0.2780 0.6473 0.0906 41093TIP3 H179853 2.382 1.821 12.086 -2.3956 -0.5479 1.0663 41093TIP3 H279854 2.332 1.906 11.971 1.5120 0.4588 -0.0412 41094TIP3 OH279855 11.430 6.167 3.429 -0.0086 0.9098 0.0661 41094TIP3 H179856 11.466 6.252 3.453 -1.5735 1.8923 -0.8428 41094TIP3 H279857 11.462 6.151 3.340 -1.2498 1.5096 -0.5169 41095TIP3 OH279858 3.525 9.458 1.992 -0.2654 0.3959 -0.4003 41095TIP3 H179859 3.430 9.447 1.999 -0.6390 2.4204 -1.5627 41095TIP3 H279860 3.557 9.370 1.972 -1.7603 -0.5058 0.9036 41096TIP3 OH279861 4.066 8.039 10.692 0.2625 0.0472 -0.0127 41096TIP3 H179862 4.142 8.007 10.741 0.2604 -1.4856 -0.9411 41096TIP3 H279863 4.036 7.963 10.642 -0.8315 1.0876 -0.9998 41097TIP3 OH279864 0.459 1.353 3.477 -0.2162 -0.5123 -0.1977 41097TIP3 H179865 0.539 1.319 3.518 -1.0054 -3.6432 -1.0251 41097TIP3 H279866 0.407 1.385 3.550 0.4532 -1.4501 0.7240 41098TIP3 OH279867 9.850 9.345 1.551 -0.1744 -0.2544 0.2918 41098TIP3 H179868 9.840 9.336 1.645 -0.6961 0.0067 0.2677 41098TIP3 H279869 9.944 9.354 1.537 -0.1474 0.3700 0.8460 41099TIP3 OH279870 9.452 0.968 13.165 0.0970 0.1128 -0.2920 41099TIP3 H179871 9.485 0.878 13.166 0.0468 0.0822 1.0459 41099TIP3 H279872 9.395 0.972 13.088 -0.1411 -1.0944 -0.2037 41100TIP3 OH279873 0.842 6.646 3.164 0.8423 -0.5530 -0.0870 41100TIP3 H179874 0.824 6.553 3.178 -2.1661 0.1097 0.9761 41100TIP3 H279875 0.815 6.662 3.073 -0.7546 -0.2961 0.4137 41101TIP3 OH279876 10.664 3.460 0.179 -0.7134 -0.2208 0.6366 41101TIP3 H179877 10.594 3.453 0.114 -0.7715 -0.3538 0.7130 41101TIP3 H279878 10.745 3.459 0.128 -0.7672 -0.0654 0.5480 41102TIP3 OH279879 4.168 10.999 0.754 0.0592 0.1655 -0.7175 41102TIP3 H179880 4.186 10.987 0.847 0.0971 0.1265 -0.7295 41102TIP3 H279881 4.083 10.958 0.740 -0.5165 1.2392 -0.4618 41103TIP3 OH279882 8.257 9.746 3.875 -0.2394 -0.4221 -0.1328 41103TIP3 H179883 8.242 9.677 3.940 -1.2414 -0.8694 -0.8128 41103TIP3 H279884 8.269 9.700 3.792 -0.6227 0.1930 -0.5443 41104TIP3 OH279885 4.883 6.711 3.494 0.7078 0.0600 -0.2930 41104TIP3 H179886 4.884 6.733 3.400 1.5509 1.4027 0.0013 41104TIP3 H279887 4.801 6.749 3.526 1.1335 0.9178 -0.2065 41105TIP3 OH279888 9.814 4.089 13.025 -0.2563 -0.1438 -0.6482 41105TIP3 H179889 9.784 4.003 13.052 0.4700 0.1669 1.3282 41105TIP3 H279890 9.739 4.146 13.038 -0.6793 -0.4142 -1.7792 41106TIP3 OH279891 1.427 6.755 8.752 0.3789 -0.3644 -0.2850 41106TIP3 H179892 1.512 6.711 8.744 1.0866 0.7569 0.7244 41106TIP3 H279893 1.434 6.831 8.693 0.4538 0.2598 0.5133 41107TIP3 OH279894 11.202 5.358 2.828 -0.6472 -0.4294 -0.1383 41107TIP3 H179895 11.170 5.312 2.906 0.1143 -0.3264 0.2523 41107TIP3 H279896 11.136 5.425 2.810 -0.6008 -0.1498 0.7025 41108TIP3 OH279897 0.498 6.823 2.991 -0.0028 0.1321 0.4226 41108TIP3 H179898 0.415 6.817 3.038 0.9016 -0.6920 2.0107 41108TIP3 H279899 0.495 6.907 2.946 -0.6350 1.3777 2.6220 41109TIP3 OH279900 4.774 5.112 0.897 -1.0734 -0.0047 0.4743 41109TIP3 H179901 4.783 5.016 0.892 0.7860 0.1516 0.0335 41109TIP3 H279902 4.834 5.145 0.829 -1.2721 1.4860 0.9959 41110TIP3 OH279903 5.896 1.024 0.091 0.1729 0.2690 -0.3357 41110TIP3 H179904 5.966 1.011 0.156 1.2537 0.2994 -1.4701 41110TIP3 H279905 5.816 1.024 0.143 0.9587 -0.3904 0.9294 41111TIP3 OH279906 3.593 6.665 4.215 0.1940 0.3221 0.1308 41111TIP3 H179907 3.583 6.740 4.158 1.5512 0.4991 0.0803 41111TIP3 H279908 3.588 6.589 4.157 1.1710 0.4858 -0.1915 41112TIP3 OH279909 0.758 3.913 10.723 0.1562 -0.1413 0.3671 41112TIP3 H179910 0.764 3.824 10.689 2.5490 0.7764 -1.9448 41112TIP3 H279911 0.720 3.964 10.651 -0.6227 0.8435 1.4403 41113TIP3 OH279912 4.473 8.635 12.023 -0.3160 -0.3566 -0.6603 41113TIP3 H179913 4.512 8.652 11.937 -0.2504 0.5719 -0.4646 41113TIP3 H279914 4.446 8.722 12.053 0.5397 -0.5236 0.6742 41114TIP3 OH279915 2.574 1.599 12.213 0.1168 0.0681 -0.1465 41114TIP3 H179916 2.610 1.563 12.132 -0.8229 0.6801 -0.8582 41114TIP3 H279917 2.578 1.694 12.200 0.4236 0.1833 0.7391 41115TIP3 OH279918 0.823 3.731 13.001 -0.6862 0.5341 0.6244 41115TIP3 H179919 0.768 3.685 13.065 -0.5834 -1.1606 -0.4490 41115TIP3 H279920 0.888 3.666 12.974 0.6814 1.9165 0.4516 41116TIP3 OH279921 3.655 8.805 10.523 0.3778 -0.1819 -0.3513 41116TIP3 H179922 3.638 8.847 10.438 1.5856 2.0786 0.4530 41116TIP3 H279923 3.575 8.755 10.541 -0.1456 -0.2183 -2.5165 41117TIP3 OH279924 4.174 11.125 1.277 0.1549 0.1801 0.6120 41117TIP3 H179925 4.086 11.104 1.310 -0.7859 -0.3452 -2.0282 41117TIP3 H279926 4.233 11.095 1.347 -1.7266 2.3352 3.3923 41118TIP3 OH279927 10.565 10.337 12.577 -0.4458 -0.5664 0.7679 41118TIP3 H179928 10.493 10.370 12.631 -0.4052 -1.2064 1.2212 41118TIP3 H279929 10.642 10.341 12.634 0.5603 2.8354 -0.5542 41119TIP3 OH279930 11.092 10.624 0.472 0.1522 0.5136 0.1663 41119TIP3 H179931 11.104 10.547 0.418 -0.1118 1.1806 -0.8661 41119TIP3 H279932 11.090 10.591 0.562 -2.5514 -1.0102 -0.3651 41120TIP3 OH279933 6.336 1.725 11.986 0.2956 -0.3252 -0.0656 41120TIP3 H179934 6.402 1.670 11.944 -0.4282 0.8710 -3.0108 41120TIP3 H279935 6.381 1.760 12.063 2.2516 -1.4706 -0.5944 41121TIP3 OH279936 7.315 9.932 1.884 -0.1689 -0.6579 0.1746 41121TIP3 H179937 7.368 9.898 1.811 0.8067 1.9422 -0.4471 41121TIP3 H279938 7.230 9.950 1.845 -0.1483 -0.7501 0.0849 41122TIP3 OH279939 5.383 2.444 12.401 0.7039 0.2703 0.2617 41122TIP3 H179940 5.384 2.453 12.496 0.2304 -0.8862 0.3964 41122TIP3 H279941 5.411 2.529 12.368 -0.2312 1.0473 1.4140 41123TIP3 OH279942 8.098 5.747 0.246 -0.5031 0.6495 0.4874 41123TIP3 H179943 8.043 5.686 0.197 -0.0560 0.6214 -0.0028 41123TIP3 H279944 8.119 5.816 0.183 0.8999 0.1058 0.3124 41124TIP3 OH279945 7.315 10.415 0.028 0.3019 -0.0254 0.3487 41124TIP3 H179946 7.320 10.511 0.033 1.7214 -0.0582 -0.2549 41124TIP3 H279947 7.404 10.386 0.011 -0.2396 -1.4233 -0.2950 41125TIP3 OH279948 0.210 9.356 2.317 0.0399 -0.3599 -0.9881 41125TIP3 H179949 0.282 9.372 2.379 -0.6598 -1.3671 0.1241 41125TIP3 H279950 0.144 9.422 2.339 -0.2580 -0.7926 -0.5633 41126TIP3 OH279951 5.848 7.614 3.110 0.1268 -0.2196 0.0604 41126TIP3 H179952 5.907 7.576 3.175 -2.1442 1.0337 3.0783 41126TIP3 H279953 5.887 7.699 3.090 0.7312 -0.5243 -0.0983 41127TIP3 OH279954 10.705 6.064 1.815 0.4797 -0.6028 0.2895 41127TIP3 H179955 10.681 6.122 1.744 1.8903 0.0864 0.3339 41127TIP3 H279956 10.633 6.001 1.821 -0.4837 0.3921 -0.5659 41128TIP3 OH279957 8.649 10.719 2.115 0.4431 -0.1069 -0.6558 41128TIP3 H179958 8.621 10.803 2.150 -0.2013 0.8734 -3.3006 41128TIP3 H279959 8.744 10.728 2.103 0.9384 -0.9664 1.9309 41129TIP3 OH279960 0.527 10.240 11.048 0.1430 0.2444 -0.5791 41129TIP3 H179961 0.485 10.209 11.128 -1.2541 2.1909 -0.4855 41129TIP3 H279962 0.455 10.271 10.993 1.2334 0.8002 -1.7641 41130TIP3 OH279963 0.227 1.726 10.483 0.2184 0.3356 0.1564 41130TIP3 H179964 0.204 1.792 10.417 -2.9249 -0.4341 0.3299 41130TIP3 H279965 0.289 1.668 10.439 -0.6842 0.6764 -1.6512 41131TIP3 OH279966 7.550 4.941 8.125 0.3455 0.1009 -0.0882 41131TIP3 H179967 7.544 4.865 8.068 -1.2594 0.2335 -0.1440 41131TIP3 H279968 7.472 4.935 8.181 1.2687 0.6003 1.3011 41132TIP3 OH279969 3.873 11.085 11.560 0.0898 -0.4271 0.0241 41132TIP3 H179970 3.807 11.105 11.626 1.1070 -1.1614 1.3248 41132TIP3 H279971 3.889 10.991 11.570 3.0437 0.1176 1.4715 41133TIP3 OH279972 5.821 0.199 12.671 -0.1082 -0.4168 -0.0591 41133TIP3 H179973 5.842 0.275 12.725 1.4029 -0.9119 0.1069 41133TIP3 H279974 5.904 0.175 12.630 -0.7537 -1.4181 -0.8427 41134TIP3 OH279975 6.117 1.837 11.367 0.3298 0.0554 0.4419 41134TIP3 H179976 6.022 1.843 11.359 0.2645 -2.0866 -1.2338 41134TIP3 H279977 6.150 1.918 11.329 -0.8014 -0.1221 -1.0094 41135TIP3 OH279978 2.027 6.113 9.995 -0.2346 0.5998 0.3341 41135TIP3 H179979 1.944 6.160 10.005 -0.6921 -0.4457 1.8536 41135TIP3 H279980 2.011 6.028 10.037 0.7827 -0.6659 -1.6765 41136TIP3 OH279981 9.559 0.027 4.309 -0.3119 -0.1880 0.6324 41136TIP3 H179982 9.602 0.048 4.392 -0.9455 0.2729 0.8488 41136TIP3 H279983 9.507 0.105 4.289 -1.7442 -1.0825 0.8136 41137TIP3 OH279984 5.783 1.867 0.398 -0.0772 0.3760 0.1248 41137TIP3 H179985 5.812 1.911 0.478 1.6227 0.7265 -0.6352 41137TIP3 H279986 5.721 1.927 0.358 -0.3790 0.5240 0.8065 41138TIP3 OH279987 7.851 2.400 10.317 0.4161 -0.4941 0.2163 41138TIP3 H179988 7.907 2.379 10.243 0.1528 0.6875 -0.3407 41138TIP3 H279989 7.772 2.347 10.303 -0.5900 1.3257 -1.6186 41139TIP3 OH279990 10.292 2.442 2.281 0.4014 -0.1296 0.0439 41139TIP3 H179991 10.240 2.485 2.213 0.7074 0.3923 0.1401 41139TIP3 H279992 10.244 2.361 2.300 1.0629 -0.9997 -1.8159 41140TIP3 OH279993 8.549 2.932 10.228 0.0367 0.0889 -0.3108 41140TIP3 H179994 8.603 3.006 10.254 0.6865 0.6398 -2.8657 41140TIP3 H279995 8.459 2.959 10.243 0.3261 0.8706 0.0189 41141TIP3 OH279996 5.654 8.198 10.041 -0.1588 -0.1543 0.0321 41141TIP3 H179997 5.570 8.209 9.995 -0.9177 -1.4188 1.0724 41141TIP3 H279998 5.670 8.104 10.041 1.9250 0.1319 -1.2339 41142TIP3 OH279999 8.620 7.974 8.673 -0.0165 -0.1191 0.0354 41142TIP3 H180000 8.659 7.911 8.734 3.3091 1.3608 -0.3291 41142TIP3 H280001 8.603 7.923 8.593 0.2234 -1.0543 0.5722 41143TIP3 OH280002 11.522 4.705 3.939 0.6656 0.1930 -0.4035 41143TIP3 H180003 11.433 4.742 3.936 0.9015 0.7729 -0.4715 41143TIP3 H280004 11.577 4.774 3.902 0.9877 -0.6547 -1.5490 41144TIP3 OH280005 3.649 1.054 2.671 0.2237 -0.2344 -0.0025 41144TIP3 H180006 3.580 1.069 2.606 -1.1899 -0.8960 1.2713 41144TIP3 H280007 3.669 1.141 2.705 0.2063 -0.0040 -0.5685 41145TIP3 OH280008 11.275 9.273 8.132 0.2356 0.0300 0.0924 41145TIP3 H180009 11.368 9.269 8.156 0.6910 -0.0190 -1.5777 41145TIP3 H280010 11.258 9.189 8.089 -1.2203 -0.9357 2.4076 41146TIP3 OH280011 0.850 0.581 12.589 0.0195 0.2680 -0.1108 41146TIP3 H180012 0.756 0.575 12.601 -0.1183 -0.0842 -1.2331 41146TIP3 H280013 0.867 0.674 12.573 -0.3828 0.0952 -1.6446 41147TIP3 OH280014 1.267 4.070 0.488 0.1730 -0.7297 -0.0808 41147TIP3 H180015 1.328 4.080 0.561 1.5047 0.2605 -1.2608 41147TIP3 H280016 1.196 4.131 0.507 0.2484 -0.8529 0.6277 41148TIP3 OH280017 1.109 8.822 1.074 0.0064 0.0064 -0.2399 41148TIP3 H180018 1.126 8.864 1.158 -0.3673 -0.5180 0.1043 41148TIP3 H280019 1.115 8.892 1.010 -0.2206 0.5073 0.2823 41149TIP3 OH280020 9.982 11.702 2.595 0.3476 0.6065 -0.0642 41149TIP3 H180021 9.980 11.775 2.658 0.6804 -0.9627 1.8843 41149TIP3 H280022 10.029 11.737 2.520 0.7121 2.3342 0.8978 41150TIP3 OH280023 5.166 4.858 11.848 -0.3523 -0.1265 -0.5975 41150TIP3 H180024 5.148 4.947 11.818 -1.8471 -1.1634 -3.0450 41150TIP3 H280025 5.221 4.820 11.779 1.9029 -0.6108 1.3104 41151TIP3 OH280026 4.346 9.116 1.274 -0.1981 0.2705 -0.0663 41151TIP3 H180027 4.284 9.189 1.267 0.9455 1.1565 -1.6673 41151TIP3 H280028 4.353 9.082 1.185 0.2858 -0.9658 0.4244 41152TIP3 OH280029 9.902 0.607 2.829 0.1279 0.4111 0.4821 41152TIP3 H180030 9.895 0.514 2.850 1.5593 -0.2215 -1.4983 41152TIP3 H280031 9.901 0.651 2.914 -2.6046 -1.1764 1.4001 41153TIP3 OH280032 7.373 11.476 12.997 -0.0827 -0.1788 0.4939 41153TIP3 H180033 7.358 11.544 12.931 -0.8772 -0.3975 0.4384 41153TIP3 H280034 7.362 11.394 12.950 -0.8017 -0.3364 0.9238 41154TIP3 OH280035 1.907 2.760 0.034 -0.0626 -0.1319 -0.1988 41154TIP3 H180036 1.945 2.725 -0.046 2.6219 0.3877 0.7457 41154TIP3 H280037 1.918 2.691 0.099 0.3137 0.4398 0.3639 41155TIP3 OH280038 3.839 10.440 3.264 0.2164 0.8549 0.2490 41155TIP3 H180039 3.832 10.345 3.251 1.8474 0.7957 -0.4936 41155TIP3 H280040 3.760 10.464 3.311 -0.7691 -0.7069 -0.5265 41156TIP3 OH280041 0.620 11.032 8.454 0.1386 0.3978 -0.4275 41156TIP3 H180042 0.578 10.948 8.435 0.8852 -0.8531 2.7979 41156TIP3 H280043 0.702 11.030 8.405 -0.5009 -0.0597 -1.5217 41157TIP3 OH280044 9.518 1.215 9.549 0.3693 0.0706 -0.0015 41157TIP3 H180045 9.475 1.193 9.632 -1.8305 0.4456 -0.9725 41157TIP3 H280046 9.517 1.134 9.499 1.9174 -0.2175 0.3842 41158TIP3 OH280047 6.133 8.269 4.207 -0.3699 0.1475 0.1474 41158TIP3 H180048 6.065 8.312 4.258 -0.0684 -3.2655 3.8932 41158TIP3 H280049 6.213 8.280 4.259 0.1770 -2.6815 0.0927 41159TIP3 OH280050 6.735 5.859 1.487 0.2241 -0.1738 -0.4378 41159TIP3 H180051 6.704 5.818 1.568 -1.0800 1.0612 -0.2737 41159TIP3 H280052 6.659 5.908 1.454 1.3842 1.1864 -1.1930 41160TIP3 OH280053 0.229 10.096 11.380 -0.2065 0.8629 0.0897 41160TIP3 H180054 0.300 10.106 11.316 0.4898 1.6016 0.9640 41160TIP3 H280055 0.208 10.003 11.376 0.1319 0.8079 -0.8848 41161TIP3 OH280056 1.246 7.988 3.842 0.2422 -0.2002 -0.3159 41161TIP3 H180057 1.299 8.054 3.887 0.3165 -0.7847 0.4698 41161TIP3 H280058 1.264 8.003 3.749 0.3328 0.8195 -0.1443 41162TIP3 OH280059 10.371 3.384 12.195 -0.7296 0.1307 0.0778 41162TIP3 H180060 10.367 3.312 12.258 -1.1917 -2.6663 -2.9017 41162TIP3 H280061 10.464 3.395 12.177 -0.7139 -0.3635 -0.1428 41163TIP3 OH280062 10.032 0.839 13.079 -0.6631 -0.1419 -0.1113 41163TIP3 H180063 10.107 0.858 13.023 -1.2691 0.4712 -0.7334 41163TIP3 H280064 10.040 0.902 13.151 -1.4820 1.0935 -1.0537 41164TIP3 OH280065 6.516 3.782 9.280 0.8165 0.7659 -0.3254 41164TIP3 H180066 6.592 3.775 9.339 0.0319 0.6389 0.6952 41164TIP3 H280067 6.493 3.875 9.283 -0.8255 0.3609 1.6839 41165TIP3 OH280068 9.545 2.774 2.278 -0.6329 -0.7533 -0.7889 41165TIP3 H180069 9.496 2.731 2.348 -0.3658 0.6896 0.3459 41165TIP3 H280070 9.625 2.723 2.270 -0.8272 -1.1472 -0.2792 41166TIP3 OH280071 5.955 10.158 3.245 -0.2136 -0.2180 0.0180 41166TIP3 H180072 5.891 10.192 3.308 1.3258 0.6259 1.1853 41166TIP3 H280073 5.989 10.236 3.201 1.4176 -0.4227 0.8305 41167TIP3 OH280074 2.343 7.133 0.442 0.4050 -0.2984 0.1214 41167TIP3 H180075 2.394 7.133 0.361 -0.9478 -0.8824 -0.7638 41167TIP3 H280076 2.278 7.064 0.429 -2.8986 2.6198 -0.3444 41168TIP3 OH280077 4.508 11.433 9.874 -0.1449 0.0014 0.2038 41168TIP3 H180078 4.586 11.471 9.832 -1.5914 1.2013 -1.5196 41168TIP3 H280079 4.475 11.370 9.810 -0.8800 -0.1291 0.7026 41169TIP3 OH280080 4.080 9.447 11.127 0.0683 0.1283 -0.2211 41169TIP3 H180081 4.144 9.411 11.065 -0.0714 -0.6870 0.1023 41169TIP3 H280082 4.021 9.374 11.146 -0.0673 0.4573 0.6466 41170TIP3 OH280083 5.378 11.200 0.078 -0.3732 0.2984 0.0324 41170TIP3 H180084 5.295 11.180 0.121 -0.8637 1.1802 -0.4638 41170TIP3 H280085 5.353 11.225 -0.011 0.3542 1.2138 0.0706 41171TIP3 OH280086 11.272 5.665 3.769 0.0002 -0.3532 -0.0943 41171TIP3 H180087 11.335 5.658 3.698 -0.2591 -0.0547 -0.3584 41171TIP3 H280088 11.191 5.628 3.733 -0.8641 2.0597 -0.8658 41172TIP3 OH280089 11.117 7.076 11.622 -0.0109 0.0001 0.5375 41172TIP3 H180090 11.121 6.986 11.589 0.0253 0.8464 -2.0453 41172TIP3 H280091 11.115 7.130 11.543 1.8231 2.3749 1.9654 41173TIP3 OH280092 5.150 7.366 1.736 -0.5313 -0.0568 0.3593 41173TIP3 H180093 5.109 7.298 1.683 -0.0301 -1.3781 1.6002 41173TIP3 H280094 5.097 7.371 1.816 -1.6239 2.3136 -0.4163 41174TIP3 OH280095 0.034 2.357 1.485 -0.1892 -0.7274 -0.2178 41174TIP3 H180096 0.040 2.264 1.506 0.8477 -0.7079 -0.3952 41174TIP3 H280097 0.100 2.371 1.417 1.5161 0.6589 1.6296 41175TIP3 OH280098 11.590 1.442 0.380 0.1466 -0.0071 -0.1366 41175TIP3 H180099 11.619 1.533 0.380 -0.2076 0.1106 -0.8251 41175TIP3 H280100 11.611 1.410 0.468 0.2273 0.7516 0.1250 41176TIP3 OH280101 3.507 6.443 12.860 -0.3301 -0.2565 -0.0754 41176TIP3 H180102 3.571 6.396 12.914 0.9342 -1.0600 -2.1499 41176TIP3 H280103 3.561 6.497 12.801 -1.6309 0.3746 -0.7289 41177TIP3 OH280104 8.978 5.337 10.401 0.9827 0.2107 0.6036 41177TIP3 H180105 8.991 5.416 10.455 -0.7997 1.2393 -0.3610 41177TIP3 H280106 9.066 5.314 10.371 1.5589 1.8855 0.8690 41178TIP3 OH280107 0.231 11.259 9.256 0.1766 0.2603 -0.2759 41178TIP3 H180108 0.256 11.174 9.293 -1.7395 -0.1151 0.2782 41178TIP3 H280109 0.190 11.306 9.329 -3.6304 -0.4560 -1.6965 41179TIP3 OH280110 9.049 2.151 3.348 0.0998 0.8665 0.6570 41179TIP3 H180111 9.049 2.167 3.254 -1.2239 0.4990 0.5813 41179TIP3 H280112 8.965 2.185 3.379 -0.0614 -0.2137 1.4790 41180TIP3 OH280113 3.099 2.400 9.582 0.3232 0.0934 0.5406 41180TIP3 H180114 3.172 2.357 9.537 -0.5353 0.1417 -0.9465 41180TIP3 H280115 3.048 2.442 9.513 -1.2282 -0.0892 1.5046 41181TIP3 OH280116 1.418 8.924 10.070 0.0615 -0.2077 0.4009 41181TIP3 H180117 1.360 8.915 9.994 -0.2783 -1.3540 0.7862 41181TIP3 H280118 1.463 9.007 10.055 1.3044 -1.2039 -1.9781 41182TIP3 OH280119 8.073 10.488 12.382 0.0212 -0.0634 -0.0890 41182TIP3 H180120 8.064 10.413 12.442 -0.2873 0.6729 0.8044 41182TIP3 H280121 7.984 10.522 12.373 0.1976 0.3377 -0.3129 41183TIP3 OH280122 11.032 1.590 1.772 -0.0801 -0.6982 0.5166 41183TIP3 H180123 11.121 1.586 1.807 1.6001 -0.0603 -3.2046 41183TIP3 H280124 10.975 1.572 1.848 3.1697 -1.5981 2.9564 41184TIP3 OH280125 5.926 11.216 2.213 -0.7010 0.0553 0.2393 41184TIP3 H180126 5.977 11.171 2.146 -1.1168 1.0673 -0.7786 41184TIP3 H280127 5.918 11.152 2.284 1.5249 -0.2941 0.2282 41185TIP3 OH280128 6.038 3.353 12.478 0.4930 -0.0890 -0.0817 41185TIP3 H180129 6.130 3.326 12.472 0.9497 1.6182 -1.5291 41185TIP3 H280130 6.015 3.339 12.570 2.1740 -0.6264 0.2962 41186TIP3 OH280131 3.895 2.310 10.774 -0.2430 0.3544 0.3209 41186TIP3 H180132 3.898 2.405 10.780 -1.4737 0.5521 -1.2129 41186TIP3 H280133 3.984 2.283 10.753 0.3778 1.0182 1.9719 41187TIP3 OH280134 8.258 4.388 12.860 -0.1983 -0.2334 -0.2121 41187TIP3 H180135 8.194 4.330 12.817 0.8317 -0.9303 -0.8487 41187TIP3 H280136 8.340 4.373 12.813 0.0551 1.9518 -0.5480 41188TIP3 OH280137 9.343 2.466 11.534 -0.0195 -0.1227 -0.2160 41188TIP3 H180138 9.309 2.449 11.622 3.1446 -0.9206 0.9922 41188TIP3 H280139 9.330 2.385 11.486 -0.8799 -0.0006 -0.2091 41189TIP3 OH280140 5.083 11.656 2.504 0.3864 0.7362 -0.2000 41189TIP3 H180141 5.135 11.735 2.519 0.8646 0.4977 -0.5450 41189TIP3 H280142 5.116 11.622 2.420 1.0432 -0.4916 0.5168 41190TIP3 OH280143 10.679 2.757 0.272 0.8178 -0.8200 0.5113 41190TIP3 H180144 10.696 2.673 0.228 -0.5171 -1.4077 1.0755 41190TIP3 H280145 10.710 2.744 0.362 0.8164 -0.6290 0.5401 41191TIP3 OH280146 2.018 4.520 9.371 0.2893 0.3941 0.4283 41191TIP3 H180147 2.096 4.574 9.357 -0.1418 0.9933 0.2613 41191TIP3 H280148 1.948 4.569 9.328 0.1878 -1.2164 -1.3920 41192TIP3 OH280149 11.356 10.519 1.676 0.4642 0.2418 0.8900 41192TIP3 H180150 11.311 10.509 1.760 1.3469 0.8209 1.4484 41192TIP3 H280151 11.395 10.607 1.680 -0.6425 0.8546 -0.7034 41193TIP3 OH280152 1.097 8.590 9.100 -0.1185 0.4912 -0.1000 41193TIP3 H180153 1.189 8.568 9.089 0.8674 1.0959 4.6080 41193TIP3 H280154 1.091 8.683 9.081 0.2125 0.4444 -0.4323 41194TIP3 OH280155 6.928 0.698 4.575 -0.1618 0.7695 0.1225 41194TIP3 H180156 6.995 0.654 4.629 0.6982 -0.0572 -1.5401 41194TIP3 H280157 6.894 0.629 4.519 1.1941 2.1252 -2.5594 41195TIP3 OH280158 3.447 10.160 0.201 -0.6485 -0.0064 0.5644 41195TIP3 H180159 3.429 10.208 0.282 -0.7453 -0.0716 0.5806 41195TIP3 H280160 3.363 10.124 0.174 -0.6080 -0.0241 0.4593 41196TIP3 OH280161 11.656 11.260 12.554 0.6502 -0.0655 -0.4263 41196TIP3 H180162 11.637 11.298 12.640 0.5139 -2.8153 0.8470 41196TIP3 H280163 11.708 11.182 12.572 0.2609 -0.9807 -2.8105 41197TIP3 OH280164 2.502 11.561 3.876 0.6500 -0.2534 0.1333 41197TIP3 H180165 2.500 11.476 3.920 -2.2379 -1.4223 -1.9376 41197TIP3 H280166 2.517 11.539 3.784 0.5577 1.5520 -0.3350 41198TIP3 OH280167 1.975 7.779 3.738 0.4533 -0.6186 -0.7563 41198TIP3 H180168 1.913 7.845 3.769 -0.5374 -1.3231 -1.2126 41198TIP3 H280169 2.053 7.830 3.713 0.1235 0.2586 -0.0538 41199TIP3 OH280170 7.258 0.190 2.629 0.7403 0.3181 0.2871 41199TIP3 H180171 7.295 0.172 2.715 1.3303 -1.6318 -0.3185 41199TIP3 H280172 7.216 0.275 2.638 2.1415 0.8842 2.0501 41200TIP3 OH280173 5.221 9.362 3.584 -0.0000 -0.3517 -0.2426 41200TIP3 H180174 5.268 9.325 3.659 1.5501 -0.3477 -1.1693 41200TIP3 H280175 5.208 9.287 3.525 -1.8061 -0.4906 0.2910 41201TIP3 OH280176 -0.028 3.278 0.266 0.6556 -0.7870 -0.2159 41201TIP3 H180177 0.004 3.239 0.347 1.6482 -1.2073 -0.7848 41201TIP3 H280178 0.039 3.256 0.201 1.7809 2.6137 -0.4137 41202TIP3 OH280179 3.275 1.439 9.432 -0.1978 0.1850 0.6570 41202TIP3 H180180 3.188 1.446 9.392 0.3206 -0.6672 -0.6443 41202TIP3 H280181 3.293 1.528 9.463 -0.0637 1.2362 -2.2101 41203TIP3 OH280182 7.700 7.482 8.344 0.0472 0.3767 -0.1374 41203TIP3 H180183 7.750 7.558 8.313 -0.5991 1.0388 0.4109 41203TIP3 H280184 7.686 7.500 8.437 -0.3498 -0.2883 -0.0717 41204TIP3 OH280185 6.286 3.818 11.773 -0.2326 0.1197 -1.5605 41204TIP3 H180186 6.194 3.803 11.792 -0.0829 1.6561 0.7010 41204TIP3 H280187 6.293 3.912 11.759 1.0578 0.1051 -1.1858 41205TIP3 OH280188 2.523 7.695 2.600 -0.3426 -0.3888 0.1056 41205TIP3 H180189 2.447 7.751 2.605 0.7167 1.1119 0.0551 41205TIP3 H280190 2.563 7.715 2.515 0.7833 -0.2096 0.6523 41206TIP3 OH280191 0.164 11.049 0.712 -0.4077 0.3832 0.0999 41206TIP3 H180192 0.220 11.109 0.761 -1.7021 0.0611 2.0914 41206TIP3 H280193 0.120 11.105 0.647 -0.0360 1.1857 0.5224 41207TIP3 OH280194 0.777 2.249 10.701 0.2783 -0.0423 -0.1436 41207TIP3 H180195 0.740 2.161 10.709 -3.3938 1.5149 2.8316 41207TIP3 H280196 0.803 2.272 10.791 -1.4584 2.8285 -0.2663 41208TIP3 OH280197 5.315 8.900 2.163 0.2991 -0.1489 0.2405 41208TIP3 H180198 5.237 8.844 2.167 1.1067 -1.4103 -0.9764 41208TIP3 H280199 5.289 8.973 2.107 0.5208 -1.5380 -1.7763 41209TIP3 OH280200 1.247 0.131 9.340 -0.4081 0.0809 -0.0241 41209TIP3 H180201 1.209 0.051 9.377 0.3781 0.3374 1.4554 41209TIP3 H280202 1.185 0.200 9.362 0.1079 0.2496 0.9713 41210TIP3 OH280203 3.813 9.735 11.000 0.0076 -0.5603 -0.5709 41210TIP3 H180204 3.901 9.724 10.963 0.2332 -0.9140 0.0606 41210TIP3 H280205 3.774 9.648 10.995 0.3969 -0.8434 0.9019 41211TIP3 OH280206 2.579 6.615 3.183 -0.4102 -0.0700 -0.3988 41211TIP3 H180207 2.622 6.592 3.266 -0.7003 2.8564 0.6622 41211TIP3 H280208 2.494 6.573 3.188 0.1454 -1.1933 0.0718 41212TIP3 OH280209 5.174 9.902 0.800 -0.0563 0.7355 -0.4095 41212TIP3 H180210 5.266 9.884 0.779 0.3703 1.1687 0.9708 41212TIP3 H280211 5.128 9.822 0.774 1.1044 -0.5379 1.2262 41213TIP3 OH280212 11.664 2.422 2.450 -0.5859 0.2651 0.4114 41213TIP3 H180213 11.750 2.463 2.445 -0.9550 1.0224 0.1675 41213TIP3 H280214 11.678 2.346 2.506 0.3342 0.1326 0.0318 41214TIP3 OH280215 4.348 11.483 0.163 0.2105 0.0340 0.4182 41214TIP3 H180216 4.408 11.427 0.114 -0.5382 0.9777 -1.7113 41214TIP3 H280217 4.263 11.439 0.158 -0.3369 1.1859 -1.0925 41215TIP3 OH280218 4.134 6.753 10.724 -0.7908 0.0614 -0.3662 41215TIP3 H180219 4.120 6.720 10.812 2.9196 -1.3812 -0.1378 41215TIP3 H280220 4.178 6.838 10.736 -0.1811 -0.1837 -0.7783 41216TIP3 OH280221 2.031 3.987 9.596 0.1321 -0.5988 0.1942 41216TIP3 H180222 1.960 3.971 9.534 1.7283 1.1149 -2.2357 41216TIP3 H280223 2.100 3.927 9.569 1.3404 1.0842 -0.6350 41217TIP3 OH280224 9.688 8.078 11.124 -0.0017 -0.2837 -0.4171 41217TIP3 H180225 9.721 8.135 11.194 -0.6488 0.1182 -0.4254 41217TIP3 H280226 9.631 8.015 11.169 0.7857 -0.9931 -0.3971 41218TIP3 OH280227 10.415 11.383 4.459 -0.0587 -0.4338 -0.0403 41218TIP3 H180228 10.384 11.303 4.418 1.1174 -0.3077 -1.2273 41218TIP3 H280229 10.337 11.419 4.503 -1.5744 -0.3013 -2.6143 41219TIP3 OH280230 3.446 1.715 3.091 0.3872 0.0685 0.1444 41219TIP3 H180231 3.462 1.809 3.087 -1.2087 0.4004 0.9706 41219TIP3 H280232 3.370 1.706 3.147 1.2911 -1.8304 1.1559 41220TIP3 OH280233 7.381 9.544 1.745 0.1177 0.2472 0.0750 41220TIP3 H180234 7.455 9.566 1.802 -0.1115 0.0734 0.4490 41220TIP3 H280235 7.357 9.455 1.772 1.6531 -0.9292 -2.0426 41221TIP3 OH280236 3.976 7.326 2.281 -0.6373 0.0562 -0.1807 41221TIP3 H180237 4.015 7.413 2.289 0.1251 -0.3639 0.9474 41221TIP3 H280238 3.984 7.305 2.188 -0.4082 0.9983 -0.3868 41222TIP3 OH280239 5.572 2.025 2.811 0.3169 -0.1300 -0.1598 41222TIP3 H180240 5.657 2.068 2.807 -0.5168 1.4718 -1.6724 41222TIP3 H280241 5.578 1.967 2.887 1.8199 1.9634 1.4192 41223TIP3 OH280242 7.801 11.562 12.682 -0.3548 -0.1386 0.5273 41223TIP3 H180243 7.766 11.550 12.771 1.4420 -1.1701 1.1682 41223TIP3 H280244 7.848 11.480 12.665 0.6856 0.6917 -0.7229 41224TIP3 OH280245 7.899 2.835 8.446 -0.3123 -0.1063 -0.1226 41224TIP3 H180246 7.844 2.908 8.474 -0.0114 -0.0983 0.4766 41224TIP3 H280247 7.860 2.804 8.365 0.0972 1.3249 -0.8833 41225TIP3 OH280248 3.826 0.591 10.308 0.0185 -0.5530 0.3457 41225TIP3 H180249 3.812 0.673 10.356 1.7825 0.1720 -0.2543 41225TIP3 H280250 3.848 0.527 10.375 2.1809 0.3816 0.6443 41226TIP3 OH280251 2.249 0.719 0.864 0.8890 0.0887 -0.2448 41226TIP3 H180252 2.260 0.700 0.771 -0.1842 1.4591 -0.6811 41226TIP3 H280253 2.309 0.792 0.881 2.9491 -1.7237 0.7685 41227TIP3 OH280254 6.979 9.779 9.449 0.2795 0.4212 -0.0546 41227TIP3 H180255 7.029 9.717 9.502 -0.1206 0.8225 0.8211 41227TIP3 H280256 6.919 9.725 9.398 1.2344 -0.0251 -0.7219 41228TIP3 OH280257 4.399 2.489 10.056 -0.2867 0.3753 0.0258 41228TIP3 H180258 4.310 2.508 10.087 -0.6194 0.4741 -0.9490 41228TIP3 H280259 4.448 2.468 10.135 -1.5967 -1.3704 0.4275 41229TIP3 OH280260 1.055 3.494 9.291 -0.2568 0.5352 -0.1696 41229TIP3 H180261 1.089 3.435 9.359 0.6416 1.0159 -0.1880 41229TIP3 H280262 1.133 3.522 9.243 -0.9784 -0.6892 -2.1470 41230TIP3 OH280263 6.781 8.762 12.210 0.4202 -0.1947 0.2957 41230TIP3 H180264 6.701 8.809 12.185 0.4651 -0.7445 -0.9739 41230TIP3 H280265 6.779 8.759 12.305 0.2036 2.0031 0.3988 41231TIP3 OH280266 8.489 5.647 3.888 0.3437 0.7353 -0.3320 41231TIP3 H180267 8.451 5.709 3.951 -0.5748 0.3325 -0.4796 41231TIP3 H280268 8.567 5.614 3.932 -1.3522 -1.0647 1.4992 41232TIP3 OH280269 4.917 8.644 4.611 -0.7726 0.3473 0.2201 41232TIP3 H180270 4.881 8.671 4.696 -1.0098 0.4338 0.0910 41232TIP3 H280271 5.000 8.691 4.605 0.2073 -1.1206 1.2730 41233TIP3 OH280272 10.938 1.267 3.787 0.0246 -0.4692 -0.3175 41233TIP3 H180273 10.855 1.288 3.743 -0.7570 -2.2193 0.2292 41233TIP3 H280274 10.919 1.278 3.880 0.6474 -0.1057 -0.2297 41234TIP3 OH280275 4.865 7.073 8.995 0.1820 0.2362 0.2381 41234TIP3 H180276 4.917 7.053 9.072 0.8688 0.6304 -0.1063 41234TIP3 H280277 4.790 7.014 8.999 0.7950 -0.5295 0.6123 41235TIP3 OH280278 6.385 5.502 10.103 -0.3887 -0.0067 -0.5807 41235TIP3 H180279 6.323 5.448 10.054 0.5390 -0.8167 -0.8942 41235TIP3 H280280 6.368 5.482 10.195 -0.8812 0.1096 -0.6448 41236TIP3 OH280281 0.657 10.010 8.659 0.0211 -0.5245 -0.5776 41236TIP3 H180282 0.567 10.040 8.653 -0.4537 -1.5334 0.9118 41236TIP3 H280283 0.708 10.088 8.678 -0.8832 -0.2900 1.0284 41237TIP3 OH280284 5.994 5.880 10.443 0.2064 -0.5798 0.7080 41237TIP3 H180285 5.994 5.975 10.452 0.1965 -0.5959 0.8818 41237TIP3 H280286 5.904 5.854 10.464 -1.1834 -0.2261 -3.7752 41238TIP3 OH280287 4.211 8.642 2.651 -0.2202 -0.5897 -0.0212 41238TIP3 H180288 4.196 8.561 2.604 0.1965 -0.3721 -0.5410 41238TIP3 H280289 4.293 8.676 2.615 -0.6048 0.2732 -0.1084 41239TIP3 OH280290 1.546 5.256 10.963 -0.2043 -0.3642 0.2335 41239TIP3 H180291 1.474 5.312 10.933 0.4571 0.2066 -0.3430 41239TIP3 H280292 1.564 5.287 11.052 0.7692 1.0204 -0.4022 41240TIP3 OH280293 2.382 8.564 11.533 -0.3857 -0.2434 -0.0129 41240TIP3 H180294 2.406 8.507 11.459 1.3975 -1.6544 1.5644 41240TIP3 H280295 2.436 8.642 11.521 -0.2488 -0.3799 -0.3076 41241TIP3 OH280296 7.504 11.725 10.381 0.1859 -0.5462 0.8464 41241TIP3 H180297 7.557 11.713 10.302 -0.8706 0.5325 -0.0868 41241TIP3 H280298 7.542 11.802 10.424 -0.2648 -0.1025 0.4662 41242TIP3 OH280299 9.480 4.699 0.838 0.2702 0.4859 0.3465 41242TIP3 H180300 9.513 4.687 0.748 2.7840 -0.2436 1.2680 41242TIP3 H280301 9.403 4.643 0.843 1.5563 -1.4721 -0.6625 41243TIP3 OH280302 0.792 9.342 3.578 -0.5160 0.1511 -0.5469 41243TIP3 H180303 0.723 9.308 3.522 0.4183 -0.7212 -1.2001 41243TIP3 H280304 0.872 9.334 3.526 0.3528 -0.4888 0.8159 41244TIP3 OH280305 5.876 11.190 12.140 0.2857 0.1491 -0.1338 41244TIP3 H180306 5.953 11.233 12.103 0.1035 0.1240 -0.5510 41244TIP3 H280307 5.912 11.121 12.195 0.5596 -0.6376 -1.2569 41245TIP3 OH280308 10.343 10.415 12.717 -0.2572 -0.4070 -0.1907 41245TIP3 H180309 10.248 10.425 12.722 -0.9288 -4.1686 -1.9465 41245TIP3 H280310 10.364 10.350 12.785 1.0031 0.0813 -0.0876 41246TIP3 OH280311 3.815 9.511 11.534 -0.5336 -0.6499 0.1734 41246TIP3 H180312 3.781 9.564 11.606 -0.4145 -0.5263 0.1384 41246TIP3 H280313 3.892 9.559 11.503 0.3817 -1.4992 1.0133 41247TIP3 OH280314 2.993 8.102 10.347 0.2874 0.2179 -0.2809 41247TIP3 H180315 3.019 8.080 10.436 -1.3921 -1.1509 -0.0583 41247TIP3 H280316 3.052 8.052 10.291 0.8484 0.4771 0.0774 41248TIP3 OH280317 8.324 6.549 2.154 0.4152 -0.3912 -0.3025 41248TIP3 H180318 8.381 6.540 2.230 1.0256 2.7342 -0.2827 41248TIP3 H280319 8.249 6.600 2.186 -0.1464 -0.4841 -1.4118 41249TIP3 OH280320 1.546 9.779 9.961 0.0265 0.4541 -0.4021 41249TIP3 H180321 1.620 9.730 9.926 -0.3042 0.3268 -0.9303 41249TIP3 H280322 1.577 9.869 9.967 0.3238 0.3472 -0.3329 41250TIP3 OH280323 5.329 8.490 8.740 0.1139 -0.0993 -0.0628 41250TIP3 H180324 5.391 8.522 8.805 2.5470 0.5584 -2.5179 41250TIP3 H280325 5.378 8.490 8.658 -2.4272 -1.9696 -1.7434 41251TIP3 OH280326 8.039 6.107 12.771 -0.1827 -0.3833 -0.3587 41251TIP3 H180327 7.979 6.032 12.773 -0.6164 -0.0659 -1.0078 41251TIP3 H280328 8.023 6.148 12.686 -0.7502 1.0961 0.4280 41252TIP3 OH280329 3.475 0.931 10.617 -0.2359 -0.2578 -0.0067 41252TIP3 H180330 3.566 0.916 10.593 -0.2646 0.1657 -0.3908 41252TIP3 H280331 3.449 1.008 10.566 -0.7157 -0.1920 0.3289 41253TIP3 OH280332 7.825 11.700 3.150 -0.1259 0.0865 -0.0789 41253TIP3 H180333 7.749 11.645 3.137 -2.2551 2.7744 0.0956 41253TIP3 H280334 7.873 11.659 3.222 -2.4417 -0.7211 1.0955 41254TIP3 OH280335 6.727 8.376 2.830 0.1325 -0.6456 0.4917 41254TIP3 H180336 6.780 8.423 2.894 0.0815 -1.4081 1.1070 41254TIP3 H280337 6.684 8.445 2.778 -0.2134 -0.0132 1.5964 41255TIP3 OH280338 0.653 4.470 1.507 0.5437 -0.4514 -0.1416 41255TIP3 H180339 0.607 4.502 1.584 2.8463 -0.4871 1.3541 41255TIP3 H280340 0.676 4.380 1.528 -1.2479 -1.4512 -2.1167 41256TIP3 OH280341 11.532 7.382 10.775 0.2678 0.1835 0.7520 41256TIP3 H180342 11.582 7.378 10.694 -1.7810 -2.2181 -0.5685 41256TIP3 H280343 11.513 7.290 10.796 -3.3186 0.8653 1.2074 41257TIP3 OH280344 8.745 5.199 11.499 0.2849 -0.3936 -0.6510 41257TIP3 H180345 8.714 5.119 11.542 -1.0015 0.0345 -0.7387 41257TIP3 H280346 8.676 5.221 11.437 0.0736 1.4054 0.1618 41258TIP3 OH280347 1.287 5.295 13.045 -0.3844 0.0954 0.1730 41258TIP3 H180348 1.362 5.287 13.104 0.9312 -0.2591 -1.4647 41258TIP3 H280349 1.312 5.365 12.985 -0.6047 -1.1777 -1.4493 41259TIP3 OH280350 9.266 2.365 2.608 -0.5967 0.4676 0.1133 41259TIP3 H180351 9.258 2.420 2.530 -1.1373 -0.1194 -0.2579 41259TIP3 H280352 9.223 2.415 2.677 -1.1336 0.4993 -0.2367 41260TIP3 OH280353 8.480 7.557 8.785 0.4548 0.3803 -0.5941 41260TIP3 H180354 8.437 7.566 8.700 -0.3997 -1.9088 -0.4754 41260TIP3 H280355 8.415 7.587 8.849 0.5755 0.7839 -0.6604 41261TIP3 OH280356 1.263 5.353 10.079 -0.2410 0.0629 0.5161 41261TIP3 H180357 1.254 5.381 10.170 0.3740 -0.8607 0.8719 41261TIP3 H280358 1.173 5.345 10.047 -0.4510 0.8578 0.8854 41262TIP3 OH280359 8.244 0.156 2.025 -0.6727 -0.0815 -0.2768 41262TIP3 H180360 8.223 0.226 1.962 -2.0442 -2.1999 -2.3247 41262TIP3 H280361 8.159 0.123 2.053 -0.0631 0.1619 2.0559 41263TIP3 OH280362 2.138 1.872 11.587 -1.1677 -0.1606 -0.3042 41263TIP3 H180363 2.182 1.818 11.521 -0.4076 0.0971 -0.0298 41263TIP3 H280364 2.052 1.833 11.598 -1.6562 0.3368 -2.1124 41264TIP3 OH280365 11.031 11.330 4.649 -0.6675 -0.5912 -0.3911 41264TIP3 H180366 11.120 11.327 4.684 -0.2002 -0.2947 -1.5196 41264TIP3 H280367 11.026 11.256 4.589 -1.3999 -0.9921 0.1523 41265TIP3 OH280368 11.124 1.294 2.429 -0.2760 -0.5695 0.9402 41265TIP3 H180369 11.047 1.259 2.384 0.5800 0.4285 -1.4546 41265TIP3 H280370 11.165 1.218 2.470 -1.3749 -1.4443 0.4556 41266TIP3 OH280371 7.265 11.689 10.240 -0.0499 0.0551 0.3219 41266TIP3 H180372 7.325 11.693 10.314 -0.6379 -0.7760 0.8591 41266TIP3 H280373 7.212 11.768 10.248 1.0854 0.8960 -0.2697 41267TIP3 OH280374 6.071 1.203 1.394 0.4701 -0.3638 -0.0771 41267TIP3 H180375 5.999 1.211 1.332 -0.7757 0.3225 1.4139 41267TIP3 H280376 6.037 1.147 1.463 1.1069 0.5404 0.9956 41268TIP3 OH280377 4.962 8.681 1.714 -0.3306 -0.4430 -0.6984 41268TIP3 H180378 4.983 8.589 1.701 0.1263 -0.1542 -2.1549 41268TIP3 H280379 5.030 8.729 1.666 -0.0860 0.6821 0.7016 41269TIP3 OH280380 11.610 10.818 2.927 0.0215 -0.0161 -0.3332 41269TIP3 H180381 11.583 10.733 2.893 0.3450 0.2384 -1.2495 41269TIP3 H280382 11.529 10.857 2.960 0.3113 -2.0129 3.2835 41270TIP3 OH280383 9.216 1.267 12.172 -0.2076 -0.4757 -0.4899 41270TIP3 H180384 9.195 1.355 12.205 -0.4572 -0.2474 -1.2468 41270TIP3 H280385 9.133 1.234 12.139 0.1681 -0.4482 -1.4778 41271TIP3 OH280386 1.384 7.060 10.553 0.1679 0.0396 0.1642 41271TIP3 H180387 1.411 7.131 10.495 -1.0236 -0.7476 -1.4283 41271TIP3 H280388 1.368 6.986 10.494 -0.0276 -1.1221 1.6286 41272TIP3 OH280389 5.954 7.285 2.153 -0.4284 -0.5890 0.4056 41272TIP3 H180390 6.036 7.333 2.146 -0.5881 -0.5411 -1.8471 41272TIP3 H280391 5.908 7.326 2.226 2.1568 -1.6857 2.8621 41273TIP3 OH280392 10.590 9.535 4.106 -0.1047 0.0480 -0.3624 41273TIP3 H180393 10.523 9.602 4.091 -0.0938 0.0170 -0.5522 41273TIP3 H280394 10.673 9.583 4.104 -0.0352 -0.0866 -1.3130 41274TIP3 OH280395 6.637 2.120 1.975 0.6898 -0.1716 -0.2526 41274TIP3 H180396 6.632 2.034 1.933 -0.0322 0.1452 -0.8392 41274TIP3 H280397 6.597 2.107 2.061 -1.9323 0.1298 -1.3106 41275TIP3 OH280398 9.264 3.488 0.095 0.1284 0.7908 0.9811 41275TIP3 H180399 9.258 3.475 0.001 0.5353 -1.8738 1.2588 41275TIP3 H280400 9.176 3.515 0.121 -0.5828 -0.5611 0.0917 41276TIP3 OH280401 4.785 8.207 10.971 -0.0611 0.5677 0.7271 41276TIP3 H180402 4.802 8.285 11.023 0.7562 0.7470 0.2112 41276TIP3 H280403 4.801 8.134 11.030 0.2371 0.7807 0.9138 41277TIP3 OH280404 2.951 4.089 12.675 0.5586 -0.1437 0.1124 41277TIP3 H180405 3.037 4.054 12.654 -0.1939 -0.6399 -2.5997 41277TIP3 H280406 2.946 4.087 12.770 2.6496 -2.2319 0.2620 41278TIP3 OH280407 11.355 7.280 7.989 0.0292 0.1556 -0.0234 41278TIP3 H180408 11.450 7.281 7.986 0.1897 -2.1979 1.6046 41278TIP3 H280409 11.329 7.209 7.931 -0.5472 -0.6971 1.2130 41279TIP3 OH280410 9.906 7.581 8.003 -0.1177 -0.5407 -0.2633 41279TIP3 H180411 9.844 7.535 7.947 -0.3483 -0.4635 -0.0761 41279TIP3 H280412 9.977 7.608 7.945 -0.2177 -0.7070 -0.4619 41280TIP3 OH280413 0.653 1.189 8.870 -0.1487 -0.4139 -0.1783 41280TIP3 H180414 0.647 1.224 8.959 -2.1623 0.1230 -0.4908 41280TIP3 H280415 0.645 1.265 8.813 0.3269 -0.8522 -0.8452 41281TIP3 OH280416 0.937 8.449 11.906 -0.0972 0.0953 -0.2738 41281TIP3 H180417 1.012 8.395 11.931 -0.9911 -0.2856 1.7871 41281TIP3 H280418 0.961 8.486 11.822 2.1579 -0.4716 0.0659 41282TIP3 OH280419 11.462 3.116 3.337 0.4774 0.2028 0.4408 41282TIP3 H180420 11.514 3.041 3.368 -0.4416 -0.4907 0.3450 41282TIP3 H280421 11.377 3.106 3.380 -0.2375 0.2085 -0.9110 41283TIP3 OH280422 11.630 4.332 3.976 0.5887 0.3125 -0.4603 41283TIP3 H180423 11.683 4.253 3.973 -2.7103 -2.1242 -0.2157 41283TIP3 H280424 11.541 4.303 3.956 -0.7287 4.1112 -1.0718 41284TIP3 OH280425 5.872 2.027 9.648 -0.5317 -0.0013 0.0590 41284TIP3 H180426 5.941 2.003 9.709 1.0803 -0.0273 -1.6846 41284TIP3 H280427 5.857 2.120 9.663 -0.6850 -0.1674 0.9676 41285TIP3 OH280428 8.093 11.676 4.068 0.0600 -0.8203 -0.3983 41285TIP3 H180429 8.075 11.587 4.038 0.0270 -1.3819 1.1951 41285TIP3 H280430 8.151 11.665 4.143 -2.1624 0.2867 1.6245 41286TIP3 OH280431 4.710 7.391 12.852 0.4164 -0.4394 1.1237 41286TIP3 H180432 4.768 7.315 12.853 -0.9405 -1.5453 -0.0550 41286TIP3 H280433 4.627 7.358 12.886 -0.4389 0.2720 -0.1776 41287TIP3 OH280434 10.693 2.952 10.771 -0.5812 -0.5377 -0.3402 41287TIP3 H180435 10.723 3.042 10.781 0.2321 -0.6060 -1.8828 41287TIP3 H280436 10.648 2.951 10.687 0.5599 -1.8405 -0.9684 41288TIP3 OH280437 9.372 0.132 11.715 0.4158 -0.1796 -0.0986 41288TIP3 H180438 9.342 0.109 11.804 0.0770 -0.2749 -0.2374 41288TIP3 H280439 9.300 0.106 11.658 -1.0446 3.3649 -0.0996 41289TIP3 OH280440 3.183 8.154 11.831 0.5586 0.1653 -0.3929 41289TIP3 H180441 3.135 8.199 11.762 0.5561 -0.1636 -0.6032 41289TIP3 H280442 3.163 8.204 11.910 2.9465 2.4151 -1.0545 41290TIP3 OH280443 2.353 0.701 12.521 0.0451 0.3777 -0.3745 41290TIP3 H180444 2.305 0.661 12.449 0.4689 -0.3952 -0.2343 41290TIP3 H280445 2.339 0.795 12.509 -3.5973 0.1645 1.1054 41291TIP3 OH280446 7.051 5.475 3.452 0.0657 -0.2518 -0.0473 41291TIP3 H180447 7.124 5.523 3.412 1.2590 -1.5187 0.5509 41291TIP3 H280448 7.078 5.460 3.542 -0.6955 -1.2031 0.0405 41292TIP3 OH280449 2.904 6.305 2.297 -0.5782 -0.2249 0.0986 41292TIP3 H180450 2.933 6.275 2.383 0.1336 -1.3058 -0.5080 41292TIP3 H280451 2.947 6.390 2.286 1.2335 -1.1215 -0.1448 41293TIP3 OH280452 4.106 0.584 12.330 0.4708 0.1041 -0.1700 41293TIP3 H180453 4.200 0.596 12.324 0.4240 0.3251 -0.4301 41293TIP3 H280454 4.069 0.672 12.326 0.3894 0.2698 2.4587 41294TIP3 OH280455 0.697 11.711 8.758 0.2574 0.1080 -0.0516 41294TIP3 H180456 0.683 11.694 8.852 0.3560 0.2150 -0.0170 41294TIP3 H280457 0.781 11.756 8.755 0.3686 -0.1078 -0.2146 41295TIP3 OH280458 4.239 11.470 10.353 0.1604 -0.6165 -0.6061 41295TIP3 H180459 4.314 11.467 10.293 0.0821 0.9806 -0.8469 41295TIP3 H280460 4.203 11.558 10.341 -0.8974 -0.8654 0.5455 41296TIP3 OH280461 1.254 8.993 12.868 0.5169 0.4214 -0.7249 41296TIP3 H180462 1.308 8.914 12.879 0.4748 -0.1328 -3.6972 41296TIP3 H280463 1.167 8.967 12.897 0.6373 -0.4491 -1.1225 41297TIP3 OH280464 2.010 9.671 11.315 -0.2668 0.0311 -0.3162 41297TIP3 H180465 1.941 9.605 11.324 -1.6504 1.3999 -0.4625 41297TIP3 H280466 1.975 9.748 11.358 1.0389 0.8842 -0.7250 41298TIP3 OH280467 2.498 4.769 10.958 -0.7941 -0.2067 -0.6324 41298TIP3 H180468 2.583 4.814 10.962 0.2643 -2.2099 0.9635 41298TIP3 H280469 2.520 4.677 10.950 -2.8023 -0.8709 0.7612 41299TIP3 OH280470 1.000 5.400 9.981 0.1513 0.3211 -0.0895 41299TIP3 H180471 0.915 5.392 9.938 0.0825 -3.1000 0.4438 41299TIP3 H280472 0.989 5.472 10.043 -2.1844 0.3265 -0.4330 41300TIP3 OH280473 9.917 7.251 10.082 0.7207 0.6555 0.1274 41300TIP3 H180474 9.983 7.287 10.022 1.3572 -1.1177 -0.3169 41300TIP3 H280475 9.936 7.157 10.083 -2.3019 -0.0588 -0.6495 41301TIP3 OH280476 1.516 10.102 0.491 0.0805 -0.1282 -0.3082 41301TIP3 H180477 1.545 10.120 0.401 -2.4628 -3.0959 -1.9302 41301TIP3 H280478 1.442 10.160 0.504 1.1213 1.0883 0.3621 41302TIP3 OH280479 3.726 6.980 11.054 0.4745 -0.2182 -0.5937 41302TIP3 H180480 3.687 7.011 10.972 2.8156 1.1762 -1.2726 41302TIP3 H280481 3.750 7.059 11.101 2.0220 -0.9824 -0.0146 41303TIP3 OH280482 3.010 4.335 12.502 -0.3595 0.2808 0.4829 41303TIP3 H180483 2.924 4.352 12.463 -0.2207 -1.1139 -0.4787 41303TIP3 H280484 2.992 4.278 12.576 -0.4242 1.4274 1.3769 41304TIP3 OH280485 4.760 9.317 1.954 0.2937 -0.1211 -0.3192 41304TIP3 H180486 4.720 9.266 1.884 -3.1611 -1.3723 2.2778 41304TIP3 H280487 4.716 9.403 1.949 -2.1140 -1.0982 1.7795 41305TIP3 OH280488 3.680 8.679 5.043 -0.0381 0.1232 0.0035 41305TIP3 H180489 3.653 8.605 4.989 -0.0397 -0.0149 0.1911 41305TIP3 H280490 3.706 8.746 4.980 -2.2297 0.8217 -0.2434 41306TIP3 OH280491 0.141 10.126 12.190 -0.1906 -0.3385 0.5524 41306TIP3 H180492 0.111 10.121 12.099 -0.1291 0.8143 0.4508 41306TIP3 H280493 0.221 10.074 12.192 -0.7614 -1.2651 0.2127 41307TIP3 OH280494 2.264 2.426 0.445 0.4972 -0.3416 -0.0698 41307TIP3 H180495 2.267 2.378 0.362 1.0318 -0.1029 -0.1888 41307TIP3 H280496 2.246 2.516 0.420 -2.2401 -0.7195 0.2527 41308TIP3 OH280497 6.761 6.545 12.524 0.0898 0.3821 -0.6955 41308TIP3 H180498 6.848 6.527 12.487 0.5357 0.1329 0.4192 41308TIP3 H280499 6.701 6.495 12.469 0.8275 -0.7397 -0.5300 41309TIP3 OH280500 1.115 2.772 8.889 -0.2990 -0.0238 -0.2019 41309TIP3 H180501 1.186 2.715 8.858 0.9989 1.7518 -0.6576 41309TIP3 H280502 1.079 2.810 8.809 0.7435 1.9134 0.1939 41310TIP3 OH280503 2.614 4.307 13.082 0.0011 -0.3527 -0.1079 41310TIP3 H180504 2.530 4.288 13.125 -0.6053 -0.6329 -1.3882 41310TIP3 H280505 2.662 4.224 13.084 0.1474 -0.2627 0.3706 41311TIP3 OH280506 9.504 8.374 4.583 -0.0211 -0.6244 0.1975 41311TIP3 H180507 9.508 8.462 4.619 1.0226 0.3048 -1.9768 41311TIP3 H280508 9.585 8.331 4.611 0.6203 -0.0288 -0.6923 41312TIP3 OH280509 3.214 1.132 4.999 0.1871 0.0842 0.0044 41312TIP3 H180510 3.304 1.141 4.968 1.0666 -0.1648 2.3524 41312TIP3 H280511 3.202 1.038 5.013 -0.9107 -0.0428 -1.4787 41313TIP3 OH280512 2.630 2.460 0.234 -0.2317 -0.0377 -0.5171 41313TIP3 H180513 2.607 2.425 0.320 -3.0228 -0.0346 -1.1774 41313TIP3 H280514 2.630 2.555 0.246 3.6222 0.0027 0.3790 41314TIP3 OH280515 11.637 1.152 2.550 -0.0284 -0.0282 0.2045 41314TIP3 H180516 11.586 1.104 2.484 -1.0388 0.9131 0.2577 41314TIP3 H280517 11.572 1.209 2.591 1.1889 1.6211 -0.0950 41315TIP3 OH280518 11.722 2.686 9.115 0.7903 0.3846 0.1846 41315TIP3 H180519 11.674 2.619 9.067 1.6048 -0.6868 0.8307 41315TIP3 H280520 11.685 2.684 9.204 -0.0750 1.7134 -0.1163 41316TIP3 OH280521 11.040 7.894 11.380 0.0016 -0.0290 0.0223 41316TIP3 H180522 11.062 7.802 11.369 1.3293 0.1109 1.2831 41316TIP3 H280523 10.980 7.913 11.307 1.6043 -1.2344 -1.7140 41317TIP3 OH280524 11.115 9.857 0.311 0.0408 0.3602 0.9727 41317TIP3 H180525 11.071 9.799 0.374 -0.5924 0.3734 0.5465 41317TIP3 H280526 11.205 9.826 0.309 -0.4743 -1.1217 0.1493 41318TIP3 OH280527 4.769 3.536 0.970 -0.2166 0.0888 -0.3530 41318TIP3 H180528 4.702 3.603 0.981 -0.6807 -0.4386 0.1027 41318TIP3 H280529 4.840 3.563 1.029 -0.9277 -0.4724 0.7858 41319TIP3 OH280530 10.392 3.597 4.478 -0.0981 0.1499 -0.4306 41319TIP3 H180531 10.405 3.506 4.454 1.6379 0.7604 -2.0841 41319TIP3 H280532 10.433 3.647 4.407 1.3979 2.1843 1.6718 41320TIP3 OH280533 6.489 2.682 4.702 0.0948 0.4147 0.5696 41320TIP3 H180534 6.457 2.695 4.791 -1.4286 0.5302 0.0319 41320TIP3 H280535 6.525 2.593 4.702 2.0760 1.1301 1.8232 41321TIP3 OH280536 10.104 4.927 2.032 0.2443 -0.2961 0.0013 41321TIP3 H180537 10.092 4.905 1.940 -0.2410 3.3569 -0.9662 41321TIP3 H280538 10.193 4.896 2.052 0.5069 -0.8151 -1.7817 41322TIP3 OH280539 11.500 10.570 3.403 0.3144 -0.3960 0.1614 41322TIP3 H180540 11.411 10.596 3.378 -0.2402 -1.2154 1.1635 41322TIP3 H280541 11.557 10.623 3.349 -0.7785 0.8959 0.2197 41323TIP3 OH280542 9.412 9.173 1.018 0.5741 -0.0736 -0.0556 41323TIP3 H180543 9.332 9.127 1.045 0.7195 -0.7327 -0.7335 41323TIP3 H280544 9.380 9.251 0.972 0.3275 0.1363 0.4654 41324TIP3 OH280545 9.038 8.593 12.846 0.0579 0.7747 -0.1916 41324TIP3 H180546 9.055 8.537 12.770 1.1482 -0.6996 1.0707 41324TIP3 H280547 9.125 8.619 12.876 -0.3889 1.9106 0.1703 41325TIP3 OH280548 10.751 4.031 0.748 0.3177 0.0834 -0.0205 41325TIP3 H180549 10.676 4.069 0.793 1.2743 1.0002 0.8460 41325TIP3 H280550 10.751 3.939 0.776 1.0902 0.6985 2.2226 41326TIP3 OH280551 0.746 9.469 1.618 0.2480 -0.1051 -0.0780 41326TIP3 H180552 0.801 9.405 1.573 1.9899 0.9496 0.4661 41326TIP3 H280553 0.801 9.547 1.626 -2.0107 1.7444 -1.3178 41327TIP3 OH280554 8.933 4.223 9.833 0.3990 0.6141 -0.0947 41327TIP3 H180555 8.976 4.307 9.850 0.7982 0.5497 -0.7480 41327TIP3 H280556 8.951 4.170 9.911 -1.1346 1.6171 1.0081 41328TIP3 OH280557 0.260 9.548 11.196 0.5207 -0.7940 0.3123 41328TIP3 H180558 0.279 9.574 11.106 -2.2774 0.0296 -0.1384 41328TIP3 H280559 0.258 9.452 11.192 0.3713 -0.7680 -0.5208 41329TIP3 OH280560 8.998 2.325 12.130 -0.3096 0.2145 0.1732 41329TIP3 H180561 9.014 2.251 12.072 0.7488 -0.4241 1.2192 41329TIP3 H280562 9.080 2.334 12.179 -0.8720 1.2768 0.9483 41330TIP3 OH280563 8.424 3.656 13.151 -0.1880 -0.4305 -0.1076 41330TIP3 H180564 8.356 3.601 13.111 -2.2691 1.4486 0.6430 41330TIP3 H280565 8.417 3.638 13.244 0.0014 0.1215 0.0154 41331TIP3 OH280566 0.370 11.782 1.086 0.2769 -0.0728 0.3334 41331TIP3 H180567 0.322 11.810 1.164 1.2067 -0.0431 0.9115 41331TIP3 H280568 0.310 11.799 1.013 0.3745 2.3919 0.7435 41332TIP3 OH280569 5.048 11.292 0.760 -0.2830 0.4539 -0.0787 41332TIP3 H180570 5.088 11.215 0.719 0.6164 0.2095 1.2030 41332TIP3 H280571 4.975 11.315 0.702 0.4566 -0.3431 -1.3783 41333TIP3 OH280572 4.818 1.385 10.260 0.5938 0.3922 0.3805 41333TIP3 H180573 4.832 1.458 10.320 0.4589 0.7879 -0.0600 41333TIP3 H280574 4.777 1.425 10.183 1.4416 0.0252 -0.2787 41334TIP3 OH280575 4.051 10.458 12.330 -0.0561 0.5871 -0.0537 41334TIP3 H180576 3.963 10.423 12.317 -0.1028 0.9030 -0.6151 41334TIP3 H280577 4.048 10.501 12.415 -1.0836 2.5082 -1.0273 41335TIP3 OH280578 7.214 11.437 0.316 -0.5762 -0.0276 0.1655 41335TIP3 H180579 7.250 11.439 0.227 -1.0582 -0.6651 -0.0537 41335TIP3 H280580 7.198 11.529 0.338 -0.1432 0.1549 -0.2796 41336TIP3 OH280581 7.152 11.772 4.058 1.0790 0.1771 -0.2341 41336TIP3 H180582 7.187 11.831 4.125 -0.8204 0.2150 0.7938 41336TIP3 H280583 7.147 11.688 4.102 -0.1391 0.1910 -0.3374 41337TIP3 OH280584 5.229 1.397 2.368 0.3823 -0.1519 -0.6607 41337TIP3 H180585 5.313 1.363 2.338 -0.7288 -2.8102 -0.9640 41337TIP3 H280586 5.224 1.370 2.460 -0.3791 -0.5492 -0.8105 41338TIP3 OH280587 5.613 9.523 2.656 0.1994 0.4574 0.0475 41338TIP3 H180588 5.611 9.466 2.579 2.2447 -0.0090 0.2710 41338TIP3 H280589 5.574 9.471 2.725 -0.4848 0.3965 -0.3762 41339TIP3 OH280590 4.673 7.843 1.493 -0.2210 -0.9633 0.3811 41339TIP3 H180591 4.661 7.776 1.426 -0.9009 -0.2049 -0.2729 41339TIP3 H280592 4.755 7.887 1.469 -1.3723 0.5123 -1.0611 41340TIP3 OH280593 4.901 5.586 4.622 -0.0300 -0.0412 0.2701 41340TIP3 H180594 4.841 5.635 4.566 1.2820 1.1902 -0.1115 41340TIP3 H280595 4.853 5.574 4.705 -0.8163 0.8317 -0.0486 41341TIP3 OH280596 1.255 5.533 8.726 0.1494 0.2243 0.5926 41341TIP3 H180597 1.297 5.455 8.690 -1.7859 -0.5389 -0.1402 41341TIP3 H280598 1.297 5.606 8.681 -0.3917 -0.5934 -1.3147 41342TIP3 OH280599 11.267 10.037 1.444 0.3748 -0.0751 0.0421 41342TIP3 H180600 11.358 10.012 1.459 0.2825 0.8773 2.6836 41342TIP3 H280601 11.270 10.132 1.434 -0.2867 -0.1136 -0.6480 41343TIP3 OH280602 9.358 1.634 10.261 -0.3377 0.1848 0.0061 41343TIP3 H180603 9.366 1.681 10.344 -0.4116 -0.7840 0.5766 41343TIP3 H280604 9.298 1.687 10.209 -2.0439 -0.2797 1.3964 41344TIP3 OH280605 3.925 2.820 2.200 0.4036 -0.0192 0.1366 41344TIP3 H180606 3.935 2.905 2.244 2.4569 -0.4391 0.6049 41344TIP3 H280607 3.930 2.756 2.271 -0.9247 -0.5629 -0.2364 41345TIP3 OH280608 7.265 2.957 1.242 0.0563 0.1215 -0.8507 41345TIP3 H180609 7.185 3.008 1.255 -0.1487 -0.5258 0.6260 41345TIP3 H280610 7.336 3.021 1.250 -0.1596 0.1166 1.7969 41346TIP3 OH280611 3.642 3.862 0.242 -0.2872 0.4625 -0.5136 41346TIP3 H180612 3.635 3.771 0.213 0.7677 0.2436 -0.1545 41346TIP3 H280613 3.691 3.906 0.172 0.5661 0.3767 0.0080 41347TIP3 OH280614 6.329 5.250 12.409 0.0228 0.4420 -0.2565 41347TIP3 H180615 6.344 5.270 12.316 -0.2649 -1.1377 -0.6694 41347TIP3 H280616 6.236 5.269 12.422 -0.2002 -0.3989 -0.5890 41348TIP3 OH280617 9.155 10.133 1.150 -0.1541 -0.4788 0.2065 41348TIP3 H180618 9.228 10.156 1.093 0.8306 0.3888 1.7494 41348TIP3 H280619 9.078 10.172 1.106 0.4565 -0.4396 -0.8661 41349TIP3 OH280620 2.581 3.371 4.825 -0.1820 0.2120 0.4041 41349TIP3 H180621 2.616 3.395 4.911 0.4105 -2.7388 1.0811 41349TIP3 H280622 2.659 3.363 4.770 -0.4078 0.3081 0.0719 41350TIP3 OH280623 10.798 10.061 2.597 -0.1875 0.7598 -0.2572 41350TIP3 H180624 10.803 10.027 2.508 1.2222 -0.8110 0.3633 41350TIP3 H280625 10.863 10.010 2.646 -1.6960 0.8040 1.9280 41351TIP3 OH280626 2.375 5.901 10.080 -0.2283 -0.6573 0.3463 41351TIP3 H180627 2.382 5.992 10.054 -2.1917 -0.5553 0.0354 41351TIP3 H280628 2.381 5.852 9.998 0.2552 -0.7845 0.4519 41352TIP3 OH280629 4.899 3.814 10.288 -0.0954 -0.5356 0.1667 41352TIP3 H180630 4.942 3.820 10.373 -0.4337 0.4972 0.2774 41352TIP3 H280631 4.905 3.902 10.252 0.0362 -0.9546 -0.8846 41353TIP3 OH280632 10.036 8.471 11.517 -0.0423 -0.0664 -0.1612 41353TIP3 H180633 10.098 8.536 11.484 1.9364 -1.7139 0.0686 41353TIP3 H280634 9.960 8.522 11.544 0.7048 1.9461 -1.5691 41354TIP3 OH280635 11.819 11.024 1.551 0.5815 0.4334 -0.2434 41354TIP3 H180636 11.837 11.115 1.529 -0.4791 0.2612 -2.0223 41354TIP3 H280637 11.725 11.022 1.569 -0.1985 -0.7982 -3.5898 41355TIP3 OH280638 3.719 6.654 4.458 0.0018 -0.7521 -0.7141 41355TIP3 H180639 3.652 6.659 4.390 -0.6294 -0.5791 -0.0937 41355TIP3 H280640 3.704 6.732 4.512 -1.3538 -2.2896 1.2936 41356TIP3 OH280641 1.329 7.627 3.524 0.0602 0.6946 -0.3499 41356TIP3 H180642 1.303 7.677 3.601 -0.3961 2.7859 -1.7904 41356TIP3 H280643 1.252 7.630 3.466 0.5857 -0.3630 -1.1497 41357TIP3 OH280644 0.207 8.978 3.842 0.1838 -0.2984 -0.0973 41357TIP3 H180645 0.212 9.038 3.916 -1.6131 0.5491 -0.6218 41357TIP3 H280646 0.192 8.892 3.882 -2.7659 0.4187 0.5429 41358TIP3 OH280647 10.689 5.905 0.680 -0.4341 0.0561 0.2360 41358TIP3 H180648 10.705 5.864 0.764 1.4816 1.3608 0.5807 41358TIP3 H280649 10.704 5.998 0.696 0.4248 0.2781 -1.6327 41359TIP3 OH280650 5.369 1.865 10.738 0.0984 -0.4757 0.3205 41359TIP3 H180651 5.399 1.902 10.655 0.8433 -0.3301 0.6432 41359TIP3 H280652 5.274 1.863 10.731 0.1815 -1.3869 -0.9232 41360TIP3 OH280653 9.204 8.867 8.785 0.1290 0.0161 -0.8795 41360TIP3 H180654 9.161 8.812 8.851 -0.9105 0.7565 -0.9109 41360TIP3 H280655 9.189 8.821 8.703 1.2293 -0.7913 -0.6558 41361TIP3 OH280656 3.391 7.368 1.671 0.0411 -0.0866 -0.1548 41361TIP3 H180657 3.441 7.291 1.645 0.6207 -0.2361 1.2789 41361TIP3 H280658 3.453 7.421 1.721 -1.3067 -0.5708 2.2150 41362TIP3 OH280659 9.852 8.452 12.216 0.1954 -0.9747 0.0866 41362TIP3 H180660 9.797 8.530 12.207 0.2628 -1.0241 -0.8053 41362TIP3 H280661 9.934 8.484 12.254 -0.1037 -0.7562 0.5556 41363TIP3 OH280662 5.222 8.633 0.975 0.4215 -0.2610 0.3115 41363TIP3 H180663 5.263 8.711 1.012 -0.1623 0.7098 -0.9773 41363TIP3 H280664 5.128 8.650 0.982 0.2844 -0.9555 0.2296 41364TIP3 OH280665 0.176 10.867 11.976 -0.3676 0.0618 0.7222 41364TIP3 H180666 0.215 10.780 11.986 -0.4635 -0.0337 0.3011 41364TIP3 H280667 0.161 10.875 11.881 -0.3613 0.5356 0.7624 41365TIP3 OH280668 6.087 0.707 0.370 0.4037 0.2715 -0.2897 41365TIP3 H180669 6.181 0.702 0.358 0.5221 -2.3443 0.9529 41365TIP3 H280670 6.072 0.793 0.410 1.9631 1.5443 -2.2944 41366TIP3 OH280671 3.191 7.334 2.214 -0.2343 0.0620 -0.5948 41366TIP3 H180672 3.203 7.299 2.126 -1.6315 0.3786 -0.9308 41366TIP3 H280673 3.136 7.411 2.202 0.3459 0.6753 0.4622 41367TIP3 OH280674 1.326 3.157 12.316 -0.6159 -0.1556 0.3467 41367TIP3 H180675 1.314 3.063 12.301 0.5388 -0.3241 0.4115 41367TIP3 H280676 1.303 3.197 12.232 -1.6132 -0.4365 0.4691 41368TIP3 OH280677 2.474 5.270 0.504 -0.2805 0.1467 0.5708 41368TIP3 H180678 2.482 5.264 0.409 1.7170 -1.1980 0.7731 41368TIP3 H280679 2.467 5.364 0.522 -2.3103 0.3716 -0.9469 41369TIP3 OH280680 5.410 3.967 11.765 0.4716 -0.3351 0.1371 41369TIP3 H180681 5.464 4.037 11.730 -1.0575 -0.5376 -2.8779 41369TIP3 H280682 5.460 3.887 11.748 -0.5231 -0.4943 -2.3706 41370TIP3 OH280683 8.755 4.352 8.975 0.2191 -0.4995 0.8141 41370TIP3 H180684 8.708 4.295 8.915 -1.8756 -0.3435 2.1767 41370TIP3 H280685 8.686 4.393 9.028 1.6203 2.8293 0.3448 41371TIP3 OH280686 6.047 3.660 11.904 -0.7465 0.1606 0.2785 41371TIP3 H180687 6.112 3.630 11.968 0.1446 0.2257 -0.5691 41371TIP3 H280688 5.991 3.584 11.889 -1.7896 0.5094 2.0799 41372TIP3 OH280689 1.037 8.199 12.222 -0.2057 -0.3880 -0.2186 41372TIP3 H180690 1.048 8.116 12.176 0.3769 0.5583 -1.8696 41372TIP3 H280691 0.942 8.216 12.219 -0.2306 -0.5812 -0.6633 41373TIP3 OH280692 2.569 11.040 12.583 -0.6563 0.0701 0.5457 41373TIP3 H180693 2.606 10.955 12.609 2.5369 0.8206 -1.1050 41373TIP3 H280694 2.580 11.096 12.660 0.5067 -0.0950 0.5172 41374TIP3 OH280695 9.134 4.273 1.618 -0.6359 -0.1496 -0.7009 41374TIP3 H180696 9.140 4.307 1.529 -0.4039 0.1599 -0.5662 41374TIP3 H280697 9.131 4.351 1.674 -0.2359 -0.3453 -0.4038 41375TIP3 OH280698 1.470 0.455 1.738 -0.3101 -0.6433 -0.0282 41375TIP3 H180699 1.484 0.456 1.833 -1.4963 -1.9270 0.1961 41375TIP3 H280700 1.402 0.520 1.722 0.0190 -0.2978 -0.0237 41376TIP3 OH280701 8.509 0.270 2.980 -0.1718 -0.5593 -0.1681 41376TIP3 H180702 8.417 0.252 2.999 0.0481 0.2294 1.9859 41376TIP3 H280703 8.549 0.282 3.067 1.0262 3.5382 -1.1065 41377TIP3 OH280704 10.736 4.391 13.185 -0.3007 0.0994 0.4986 41377TIP3 H180705 10.681 4.412 13.260 -0.7103 -1.3887 0.6529 41377TIP3 H280706 10.679 4.403 13.109 -0.9748 -1.6536 0.6717 41378TIP3 OH280707 7.861 8.079 0.928 -0.0369 0.5045 -0.5583 41378TIP3 H180708 7.877 7.987 0.949 1.7742 0.9671 0.3977 41378TIP3 H280709 7.892 8.089 0.838 1.2617 0.4653 -0.1440 41379TIP3 OH280710 8.969 1.411 10.245 0.1416 0.4853 -0.4860 41379TIP3 H180711 8.938 1.422 10.155 0.7587 2.1440 -0.5253 41379TIP3 H280712 8.892 1.426 10.299 -0.2453 -0.5737 -0.7209 41380TIP3 OH280713 0.611 2.795 9.690 0.3112 -0.2340 0.4495 41380TIP3 H180714 0.581 2.876 9.650 0.2907 0.5166 1.9080 41380TIP3 H280715 0.690 2.772 9.642 -0.2813 0.0517 -0.6846 41381TIP3 OH280716 8.857 9.093 1.377 0.6116 -0.3974 0.2417 41381TIP3 H180717 8.935 9.141 1.407 0.7213 -0.5949 0.2733 41381TIP3 H280718 8.786 9.128 1.430 0.6886 -0.2551 0.2529 41382TIP3 OH280719 7.527 2.788 9.817 -0.1909 0.0191 0.3234 41382TIP3 H180720 7.601 2.728 9.808 -1.2292 -1.2386 0.0308 41382TIP3 H280721 7.550 2.841 9.894 1.2405 0.0005 -0.0563 41383TIP3 OH280722 8.673 10.632 11.343 -0.5135 -0.4152 -0.5982 41383TIP3 H180723 8.659 10.539 11.325 2.7841 -1.1407 -0.2128 41383TIP3 H280724 8.669 10.673 11.256 -1.4322 -0.9840 -0.8444 41384TIP3 OH280725 11.208 6.529 1.871 0.0610 -0.0202 0.3133 41384TIP3 H180726 11.138 6.466 1.854 0.6993 -0.7984 0.4941 41384TIP3 H280727 11.171 6.590 1.934 0.2787 -1.7930 2.2643 41385TIP3 OH280728 9.100 4.393 12.322 -0.1005 -0.1677 0.3199 41385TIP3 H180729 9.142 4.469 12.283 1.4137 -1.5612 -0.8908 41385TIP3 H280730 9.013 4.390 12.281 -0.5246 1.3392 1.0288 41386TIP3 OH280731 7.901 0.350 0.113 0.1283 0.0301 0.0489 41386TIP3 H180732 7.913 0.353 0.018 0.7222 3.2276 0.1216 41386TIP3 H280733 7.806 0.342 0.124 0.1094 -1.1729 -0.7684 41387TIP3 OH280734 9.858 2.775 10.500 -0.1477 -0.8713 0.0014 41387TIP3 H180735 9.801 2.755 10.575 -2.6141 0.5610 -1.3599 41387TIP3 H280736 9.878 2.868 10.509 2.3524 -1.4049 0.6012 41388TIP3 OH280737 1.139 6.543 11.949 -0.1289 -0.2811 -0.0710 41388TIP3 H180738 1.210 6.602 11.973 -0.7385 0.6566 -0.4867 41388TIP3 H280739 1.062 6.579 11.995 -0.5964 -0.5006 -0.6729 41389TIP3 OH280740 9.433 7.687 2.830 -0.0263 -0.2248 -0.1670 41389TIP3 H180741 9.346 7.668 2.795 0.0343 -1.8769 0.4500 41389TIP3 H280742 9.432 7.649 2.917 0.4928 2.0340 0.8838 41390TIP3 OH280743 8.580 3.399 11.249 -0.1487 0.2293 0.2756 41390TIP3 H180744 8.557 3.308 11.231 0.1830 -0.1362 1.5614 41390TIP3 H280745 8.611 3.433 11.165 -3.3999 0.1930 -1.0645 41391TIP3 OH280746 2.807 0.952 1.576 0.6496 -0.4305 -0.3155 41391TIP3 H180747 2.724 1.001 1.570 0.6092 -0.5209 -0.5259 41391TIP3 H280748 2.796 0.894 1.651 1.5707 1.5100 1.4263 41392TIP3 OH280749 9.640 10.995 8.433 0.3508 -0.0739 -0.6954 41392TIP3 H180750 9.736 11.003 8.435 0.2994 0.4715 0.4264 41392TIP3 H280751 9.608 11.085 8.438 -0.2124 -0.3452 2.5594 41393TIP3 OH280752 9.344 8.555 12.788 0.3827 0.5854 0.3011 41393TIP3 H180753 9.314 8.611 12.717 2.3260 1.3594 0.0348 41393TIP3 H280754 9.392 8.613 12.847 1.6410 -0.5914 0.5061 41394TIP3 OH280755 0.541 0.570 2.514 -0.3851 0.0241 -0.3499 41394TIP3 H180756 0.576 0.532 2.594 0.8528 -1.6085 -1.6008 41394TIP3 H280757 0.513 0.658 2.539 -1.4316 -0.9308 2.1872 41395TIP3 OH280758 3.629 0.436 11.077 -0.2452 0.1203 0.1842 41395TIP3 H180759 3.548 0.481 11.101 -0.6673 -1.0259 1.0029 41395TIP3 H280760 3.658 0.480 10.998 -0.0984 2.4782 1.4509 41396TIP3 OH280761 5.793 5.938 3.724 0.0935 -0.3225 -0.2385 41396TIP3 H180762 5.763 6.018 3.766 0.6051 -1.5113 2.6339 41396TIP3 H280763 5.735 5.870 3.757 2.0358 -1.6929 0.5535 41397TIP3 OH280764 2.499 2.824 4.712 -0.1256 -0.7420 0.0780 41397TIP3 H180765 2.441 2.749 4.717 0.2126 -0.9752 0.5614 41397TIP3 H280766 2.567 2.798 4.650 -1.8239 0.4376 -2.4551 41398TIP3 OH280767 3.019 9.534 1.937 0.1044 0.6118 0.9338 41398TIP3 H180768 3.037 9.536 1.843 -0.2360 -0.8253 0.8163 41398TIP3 H280769 2.996 9.625 1.959 -1.9196 0.6018 -0.7892 41399TIP3 OH280770 4.027 0.591 1.340 -0.0411 -0.3285 -0.0824 41399TIP3 H180771 4.031 0.506 1.296 1.1735 0.1553 -0.9585 41399TIP3 H280772 4.078 0.579 1.420 -0.1858 -0.5241 -0.0184 41400TIP3 OH280773 8.100 2.751 12.203 -0.0690 0.2454 -0.2466 41400TIP3 H180774 8.051 2.817 12.253 1.3729 1.3737 -0.2358 41400TIP3 H280775 8.188 2.753 12.241 0.5725 -0.1652 -1.6456 41401TIP3 OH280776 11.569 3.838 0.756 -0.1253 -0.0819 0.1037 41401TIP3 H180777 11.600 3.752 0.786 -0.2053 -0.3721 -0.6082 41401TIP3 H280778 11.486 3.850 0.801 -0.2660 -0.5264 -0.0295 41402TIP3 OH280779 4.839 9.594 4.506 -0.4522 0.5040 -0.1642 41402TIP3 H180780 4.874 9.646 4.580 0.3519 0.9542 -0.8398 41402TIP3 H280781 4.847 9.652 4.431 -2.9932 0.7390 -0.3208 41403TIP3 OH280782 2.273 6.056 8.792 0.2493 0.4209 -0.4583 41403TIP3 H180783 2.363 6.044 8.824 0.3835 1.0165 -0.6125 41403TIP3 H280784 2.255 5.975 8.744 0.4926 0.0484 0.0519 41404TIP3 OH280785 4.482 10.407 1.652 0.1499 0.3173 -0.5888 41404TIP3 H180786 4.431 10.479 1.614 -0.8162 -0.6680 -1.2304 41404TIP3 H280787 4.510 10.355 1.576 -0.5819 -0.8835 -0.0754 41405TIP3 OH280788 11.238 4.914 0.768 0.1188 -0.6757 -0.1669 41405TIP3 H180789 11.217 4.846 0.704 0.6583 1.0373 -2.2698 41405TIP3 H280790 11.221 4.996 0.723 4.5063 0.7412 0.3111 41406TIP3 OH280791 10.864 0.904 9.087 0.5599 0.1279 -0.4843 41406TIP3 H180792 10.787 0.852 9.064 0.9125 0.5638 -2.8943 41406TIP3 H280793 10.835 0.995 9.082 1.3548 0.3222 -2.0930 41407TIP3 OH280794 6.330 5.629 9.098 -0.4064 -0.4595 0.0674 41407TIP3 H180795 6.309 5.611 9.006 -0.3982 0.3559 -0.0955 41407TIP3 H280796 6.295 5.716 9.115 0.5212 -0.1607 0.5432 41408TIP3 OH280797 9.560 2.499 4.407 -0.4750 -0.2673 0.3723 41408TIP3 H180798 9.632 2.534 4.355 -0.7264 1.0785 0.8973 41408TIP3 H280799 9.499 2.572 4.416 -2.4034 -1.6261 -0.8749 41409TIP3 OH280800 8.797 0.239 0.276 0.0841 -0.6446 0.1625 41409TIP3 H180801 8.874 0.232 0.332 -0.6142 0.1898 1.2901 41409TIP3 H280802 8.790 0.153 0.233 1.1339 -1.0153 0.7008 41410TIP3 OH280803 4.996 6.157 9.755 0.0690 0.2631 0.9139 41410TIP3 H180804 4.951 6.193 9.832 -1.9726 0.2734 -0.1971 41410TIP3 H280805 5.016 6.234 9.701 1.0148 0.2095 1.1737 41411TIP3 OH280806 3.731 2.116 2.071 0.7114 0.7551 -0.1592 41411TIP3 H180807 3.737 2.099 2.165 0.0705 -1.6228 -0.4798 41411TIP3 H280808 3.768 2.204 2.060 0.5876 1.1923 2.3200 41412TIP3 OH280809 5.849 3.332 2.829 -0.1620 -0.1153 -0.3011 41412TIP3 H180810 5.835 3.354 2.737 2.9262 1.5637 -0.5314 41412TIP3 H280811 5.914 3.262 2.827 -2.0036 -1.9311 0.6390 41413TIP3 OH280812 9.400 2.593 1.002 0.2811 -0.2236 0.0336 41413TIP3 H180813 9.450 2.511 1.007 0.3163 -0.2118 -0.1257 41413TIP3 H280814 9.341 2.581 0.928 0.6304 0.0841 -0.3035 41414TIP3 OH280815 2.139 6.802 3.684 0.2570 -0.0145 -0.3288 41414TIP3 H180816 2.162 6.851 3.764 0.0106 -1.5185 0.7000 41414TIP3 H280817 2.043 6.802 3.683 0.2601 0.0261 -0.6456 41415TIP3 OH280818 4.651 0.581 12.481 -0.5192 -0.2828 -0.0714 41415TIP3 H180819 4.724 0.554 12.425 0.7324 -2.3425 2.3019 41415TIP3 H280820 4.675 0.669 12.510 1.2534 -0.9938 0.8372 41416TIP3 OH280821 11.576 10.187 9.089 -0.3311 0.4613 0.2223 41416TIP3 H180822 11.643 10.249 9.117 -1.2537 0.4626 2.7335 41416TIP3 H280823 11.510 10.241 9.045 -0.1278 0.9223 0.4792 41417TIP3 OH280824 1.901 7.314 10.142 -0.0430 0.4392 0.4469 41417TIP3 H180825 1.927 7.223 10.159 0.2204 0.0243 -1.8480 41417TIP3 H280826 1.973 7.367 10.177 0.4652 -0.3177 0.5666 41418TIP3 OH280827 7.179 10.666 0.398 -0.6538 -0.0179 -0.1668 41418TIP3 H180828 7.130 10.617 0.331 -0.2920 -0.4257 -0.1386 41418TIP3 H280829 7.228 10.731 0.348 1.6945 -2.0024 -0.6496 41419TIP3 OH280830 0.937 2.382 10.512 0.0922 -0.4274 0.1924 41419TIP3 H180831 1.015 2.409 10.561 -0.3561 -1.3789 1.4578 41419TIP3 H280832 0.893 2.319 10.568 -1.0367 -0.7227 -0.9713 41420TIP3 OH280833 0.235 3.484 13.069 -0.1878 0.6502 -0.0317 41420TIP3 H180834 0.301 3.478 13.139 0.3264 1.2269 -0.4482 41420TIP3 H280835 0.165 3.536 13.108 -1.0099 -1.0313 0.8481 41421TIP3 OH280836 0.312 7.633 8.948 0.0491 -0.2064 -0.3245 41421TIP3 H180837 0.300 7.635 9.043 -4.1720 1.1081 -0.6676 41421TIP3 H280838 0.374 7.703 8.930 -1.7483 1.9694 1.3227 41422TIP3 OH280839 2.553 2.582 2.180 -0.3415 0.3787 -0.3826 41422TIP3 H180840 2.597 2.530 2.112 0.4275 -0.5095 0.7566 41422TIP3 H280841 2.462 2.589 2.149 -0.0391 -0.1254 -1.4336 41423TIP3 OH280842 5.854 10.615 3.261 0.2010 0.3667 0.3253 41423TIP3 H180843 5.912 10.545 3.229 -1.4200 -1.2077 0.6747 41423TIP3 H280844 5.785 10.621 3.195 -0.2335 0.8970 0.8160 41424TIP3 OH280845 0.697 5.228 1.565 -0.3333 0.1052 0.9184 41424TIP3 H180846 0.744 5.256 1.487 3.6285 -0.9231 2.6754 41424TIP3 H280847 0.690 5.133 1.557 0.0215 0.0005 1.7291 41425TIP3 OH280848 3.593 0.274 11.408 0.5689 -0.1825 0.2440 41425TIP3 H180849 3.535 0.232 11.471 -0.5641 0.1554 -0.5407 41425TIP3 H280850 3.576 0.228 11.325 -1.7585 2.5849 -0.9961 41426TIP3 OH280851 1.986 8.246 9.700 -0.5458 0.8546 0.2965 41426TIP3 H180852 1.952 8.256 9.789 -1.4922 -0.5484 0.1312 41426TIP3 H280853 2.078 8.222 9.712 -0.9007 -0.2762 0.9658 41427TIP3 OH280854 9.877 6.460 10.051 0.4458 0.0495 0.2339 41427TIP3 H180855 9.797 6.457 10.103 1.0655 -0.7231 1.1731 41427TIP3 H280856 9.946 6.434 10.111 1.5531 1.5959 -0.3104 41428TIP3 OH280857 9.798 0.946 0.465 -0.2162 -0.1119 -0.3808 41428TIP3 H180858 9.711 0.928 0.500 0.0379 -3.0884 -1.0094 41428TIP3 H280859 9.794 0.911 0.375 1.7044 -0.6515 -0.2840 41429TIP3 OH280860 3.338 7.471 3.326 0.4804 0.2548 0.0796 41429TIP3 H180861 3.407 7.441 3.267 -0.3832 1.4712 -1.6510 41429TIP3 H280862 3.280 7.395 3.335 0.8009 -0.0508 -0.3619 41430TIP3 OH280863 4.946 7.967 10.173 -0.4420 0.4325 0.4166 41430TIP3 H180864 4.875 8.010 10.219 -0.1949 0.3098 0.9191 41430TIP3 H280865 5.024 8.019 10.193 -0.3841 0.5680 -0.1299 41431TIP3 OH280866 6.770 3.781 11.455 -0.2981 -0.0142 -0.1158 41431TIP3 H180867 6.781 3.828 11.372 0.1652 0.7819 0.3797 41431TIP3 H280868 6.848 3.725 11.461 -0.2006 0.1209 -0.1038 41432TIP3 OH280869 1.834 7.855 12.557 0.0559 0.1459 0.1866 41432TIP3 H180870 1.846 7.772 12.510 1.1591 -0.0395 0.7680 41432TIP3 H280871 1.749 7.846 12.599 0.2947 -0.8327 0.4944 41433TIP3 OH280872 7.651 2.228 4.328 -0.2435 -0.3953 0.9702 41433TIP3 H180873 7.604 2.227 4.245 -0.9423 -2.8744 1.2936 41433TIP3 H280874 7.628 2.312 4.368 0.8583 1.2701 -1.6736 41434TIP3 OH280875 10.069 3.386 11.545 0.3157 -0.0698 -0.1970 41434TIP3 H180876 10.081 3.436 11.625 0.5947 -2.5185 1.3837 41434TIP3 H280877 10.094 3.297 11.568 -0.8421 -1.1241 -2.6655 41435TIP3 OH280878 7.758 11.111 1.056 -0.5256 -0.6754 0.5438 41435TIP3 H180879 7.740 11.116 1.150 0.4660 -3.5446 0.9922 41435TIP3 H280880 7.851 11.131 1.049 -0.4084 -1.2819 0.3015 41436TIP3 OH280881 7.232 7.439 11.195 0.3300 0.2421 0.5469 41436TIP3 H180882 7.288 7.515 11.180 -0.0576 0.7980 1.7920 41436TIP3 H280883 7.258 7.376 11.127 -0.2996 1.9712 -1.3922 41437TIP3 OH280884 10.365 11.792 3.357 0.3390 0.1167 -0.1816 41437TIP3 H180885 10.304 11.743 3.303 1.0783 -0.9706 -0.0492 41437TIP3 H280886 10.441 11.807 3.301 1.8103 -2.4474 0.9721 41438TIP3 OH280887 2.825 5.294 9.567 0.1144 0.1764 1.0525 41438TIP3 H180888 2.851 5.205 9.593 -1.0166 -0.8555 -1.1672 41438TIP3 H280889 2.899 5.327 9.516 -0.4908 -0.5400 -0.3401 41439TIP3 OH280890 9.630 9.834 0.145 -0.5035 0.1667 -0.1325 41439TIP3 H180891 9.671 9.831 0.231 -1.7719 -2.6749 0.4790 41439TIP3 H280892 9.626 9.743 0.116 -1.5602 0.8624 -2.5017 41440TIP3 OH280893 11.757 8.856 1.849 -0.2887 -0.3355 -0.0710 41440TIP3 H180894 11.843 8.819 1.829 0.4834 -0.8981 3.5769 41440TIP3 H280895 11.770 8.950 1.841 1.5653 -0.2086 2.7673 41441TIP3 OH280896 9.627 6.673 10.178 -0.0353 0.2998 0.0194 41441TIP3 H180897 9.625 6.682 10.083 -4.2637 -0.0509 -0.1158 41441TIP3 H280898 9.607 6.761 10.211 3.4183 0.9186 0.8189 41442TIP3 OH280899 5.565 5.793 1.599 0.0055 0.4378 0.5874 41442TIP3 H180900 5.578 5.816 1.507 -0.1669 1.3730 0.7876 41442TIP3 H280901 5.654 5.789 1.635 0.0598 0.3459 0.4436 41443TIP3 OH280902 2.183 5.756 3.811 -0.0257 0.0886 -0.3352 41443TIP3 H180903 2.106 5.700 3.822 -1.1216 1.0269 -2.4585 41443TIP3 H280904 2.235 5.712 3.744 0.5996 0.1500 0.1033 41444TIP3 OH280905 7.808 3.755 12.298 0.0574 0.1748 -0.3913 41444TIP3 H180906 7.763 3.711 12.226 -1.3807 0.4463 0.2993 41444TIP3 H280907 7.759 3.730 12.376 1.2337 0.3506 0.4400 41445TIP3 OH280908 5.661 8.395 0.352 -0.0157 0.3758 -0.6825 41445TIP3 H180909 5.643 8.301 0.355 0.4175 0.1836 -2.5433 41445TIP3 H280910 5.585 8.433 0.308 0.0466 0.8289 -0.4094 41446TIP3 OH280911 10.655 3.317 3.742 0.0492 0.4565 -0.2596 41446TIP3 H180912 10.604 3.318 3.661 -0.3818 0.5265 0.0101 41446TIP3 H280913 10.661 3.409 3.768 -0.2137 0.3933 0.0342 41447TIP3 OH280914 10.436 7.083 1.341 0.4586 -0.0972 0.3285 41447TIP3 H180915 10.460 7.141 1.269 0.7547 -0.0159 0.4933 41447TIP3 H280916 10.515 7.032 1.359 0.8557 0.9227 1.5901 41448TIP3 OH280917 8.610 4.995 1.693 0.3950 -0.1595 -0.0595 41448TIP3 H180918 8.628 4.931 1.762 0.1406 -0.6856 -0.4717 41448TIP3 H280919 8.577 4.942 1.620 0.7452 0.3805 -0.6144 41449TIP3 OH280920 9.034 2.538 11.225 0.0607 0.3447 -0.0642 41449TIP3 H180921 9.117 2.554 11.180 0.6564 1.2305 1.2477 41449TIP3 H280922 9.048 2.456 11.273 -0.1247 0.0528 -0.5095 41450TIP3 OH280923 2.246 4.159 2.030 0.0234 0.2341 -0.4854 41450TIP3 H180924 2.213 4.075 2.061 -0.9610 0.7213 -0.1766 41450TIP3 H280925 2.178 4.191 1.971 0.2607 0.9385 -0.3806 41451TIP3 OH280926 2.017 5.436 11.275 0.0276 -0.5722 -0.5932 41451TIP3 H180927 1.990 5.345 11.281 -0.8375 -0.2973 -0.1047 41451TIP3 H280928 2.004 5.460 11.183 0.5666 -1.0240 -0.7911 41452TIP3 OH280929 11.575 10.023 11.712 -0.1724 0.6084 -0.2808 41452TIP3 H180930 11.646 9.968 11.744 -0.8168 0.7389 1.4589 41452TIP3 H280931 11.619 10.098 11.672 0.6927 -0.7428 -2.0044 41453TIP3 OH280932 5.160 5.078 3.970 0.2621 -0.1247 0.3699 41453TIP3 H180933 5.215 5.008 3.935 0.4653 -0.4536 1.3019 41453TIP3 H280934 5.222 5.147 3.994 0.0519 0.4318 -0.6477 41454TIP3 OH280935 7.477 9.041 9.846 -0.2822 -0.1165 0.3725 41454TIP3 H180936 7.421 8.964 9.840 1.6175 -1.5302 -0.3597 41454TIP3 H280937 7.566 9.007 9.836 0.6449 2.1775 0.1056 41455TIP3 OH280938 11.147 11.699 2.473 0.4518 0.1963 0.5825 41455TIP3 H180939 11.063 11.666 2.504 0.4581 0.6855 1.1465 41455TIP3 H280940 11.163 11.777 2.526 1.0432 0.3689 0.1623 41456TIP3 OH280941 3.811 0.739 4.813 -0.3949 0.4807 0.1839 41456TIP3 H180942 3.832 0.651 4.783 0.7796 0.9393 -0.3872 41456TIP3 H280943 3.719 0.734 4.839 -0.4654 -0.7969 -0.2556 41457TIP3 OH280944 0.037 10.176 2.111 0.0133 -0.0989 -0.0627 41457TIP3 H180945 0.036 10.225 2.028 -0.4772 -2.3386 -1.4675 41457TIP3 H280946 0.129 10.179 2.139 -0.0870 2.0426 0.2435 41458TIP3 OH280947 4.468 5.200 0.623 -0.1741 0.3716 0.0201 41458TIP3 H180948 4.404 5.260 0.659 0.0268 -0.9019 2.7417 41458TIP3 H280949 4.550 5.221 0.668 0.2580 -0.9304 -0.0957 41459TIP3 OH280950 0.894 6.072 0.126 -0.5639 0.6577 0.4342 41459TIP3 H180951 0.936 6.123 0.057 -1.8217 1.5169 0.2823 41459TIP3 H280952 0.872 5.989 0.084 0.8369 0.2216 0.4900 41460TIP3 OH280953 3.344 2.706 2.845 -0.1524 -0.3076 0.1909 41460TIP3 H180954 3.283 2.763 2.892 1.1849 1.2628 0.1190 41460TIP3 H280955 3.324 2.721 2.752 -0.4988 -0.7876 0.1823 41461TIP3 OH280956 3.187 11.725 1.866 -0.2201 0.1171 0.3043 41461TIP3 H180957 3.129 11.796 1.892 0.4585 2.1563 -3.0640 41461TIP3 H280958 3.265 11.770 1.832 0.0993 -2.1344 -2.3301 41462TIP3 OH280959 6.638 10.446 11.094 -0.1238 -0.0772 -0.0799 41462TIP3 H180960 6.557 10.497 11.096 -0.3937 -0.5264 1.0841 41462TIP3 H280961 6.626 10.386 11.021 -0.8161 -0.1021 0.0472 41463TIP3 OH280962 1.759 6.369 1.129 0.6935 -0.6187 0.1041 41463TIP3 H180963 1.840 6.321 1.144 0.5843 -1.7744 -2.4730 41463TIP3 H280964 1.785 6.442 1.073 0.0076 -0.8327 -0.4992 41464TIP3 OH280965 3.370 5.985 12.846 0.1808 0.0103 -0.7636 41464TIP3 H180966 3.391 5.909 12.900 -0.6353 1.8509 2.3925 41464TIP3 H280967 3.288 5.961 12.803 0.5573 -1.3279 -0.7874 41465TIP3 OH280968 3.808 10.417 12.901 0.0617 -0.8136 -0.2466 41465TIP3 H180969 3.832 10.340 12.953 -3.0714 -3.3718 -2.2153 41465TIP3 H280970 3.846 10.401 12.815 1.9442 1.4771 0.0543 41466TIP3 OH280971 11.054 6.357 12.240 0.6455 -0.1366 0.0412 41466TIP3 H180972 11.048 6.332 12.148 -0.6291 -2.2475 0.6201 41466TIP3 H280973 11.126 6.305 12.275 0.8421 0.3284 0.3456 41467TIP3 OH280974 11.002 7.786 13.173 0.0787 -0.7935 0.1690 41467TIP3 H180975 11.058 7.778 13.096 0.0610 -0.3246 0.0992 41467TIP3 H280976 11.057 7.758 13.246 0.9338 1.0613 0.3080 41468TIP3 OH280977 9.723 10.340 3.810 0.4404 -0.1675 -0.4854 41468TIP3 H180978 9.720 10.419 3.756 -0.6149 0.2429 0.1304 41468TIP3 H280979 9.782 10.363 3.883 0.6221 -0.1698 -0.6317 41469TIP3 OH280980 3.697 3.902 2.444 0.4063 -0.0379 0.4800 41469TIP3 H180981 3.788 3.887 2.419 0.0472 -3.0243 0.5508 41469TIP3 H280982 3.690 3.865 2.532 -0.6860 1.0274 0.8743 41470TIP3 OH280983 5.073 5.215 1.513 -0.0386 -0.1653 0.3367 41470TIP3 H180984 4.995 5.235 1.565 -0.5120 -1.1657 0.0116 41470TIP3 H280985 5.124 5.155 1.568 0.7490 0.8235 0.7423 41471TIP3 OH280986 2.154 2.583 2.546 0.8398 -0.3244 0.2456 41471TIP3 H180987 2.213 2.566 2.473 -0.4199 0.8384 -1.1218 41471TIP3 H280988 2.104 2.502 2.556 0.4446 -0.2390 -0.7983 41472TIP3 OH280989 0.863 4.641 1.640 0.1549 0.6769 0.2032 41472TIP3 H180990 0.820 4.555 1.642 -3.4276 2.2915 0.2878 41472TIP3 H280991 0.946 4.625 1.593 -1.3889 -2.3959 -1.8694 41473TIP3 OH280992 1.584 5.778 12.476 0.1573 -0.5003 -0.3523 41473TIP3 H180993 1.645 5.850 12.492 -0.6955 0.0716 0.4579 41473TIP3 H280994 1.499 5.820 12.468 -0.2526 -1.3537 -0.6251 41474TIP3 OH280995 7.465 5.326 11.295 -0.0294 -0.2767 0.5434 41474TIP3 H180996 7.478 5.281 11.212 0.2810 0.4681 0.1743 41474TIP3 H280997 7.537 5.296 11.350 0.0028 -0.4589 0.4015 41475TIP3 OH280998 7.453 6.082 11.253 0.6008 -0.6706 -0.2683 41475TIP3 H180999 7.445 6.174 11.225 0.3013 -0.2507 1.1380 41475TIP3 H281000 7.547 6.064 11.249 0.7420 -0.0690 0.1413 41476TIP3 OH281001 3.263 7.377 0.380 -0.0764 -0.1052 0.0992 41476TIP3 H181002 3.188 7.428 0.412 -0.6389 -2.0876 2.2771 41476TIP3 H281003 3.336 7.406 0.434 -0.0688 -0.5223 0.3194 41477TIP3 OH281004 5.302 3.731 11.274 0.4456 0.4690 -0.5683 41477TIP3 H181005 5.285 3.752 11.182 -0.6438 0.2227 -0.4396 41477TIP3 H281006 5.245 3.790 11.323 0.1880 -0.1683 -0.0897 41478TIP3 OH281007 5.893 -0.011 1.183 -0.3208 -0.2227 -0.0132 41478TIP3 H181008 5.811 0.017 1.142 -0.6500 -0.2579 0.6113 41478TIP3 H281009 5.927 0.068 1.225 0.7076 0.1476 -1.4588 41479TIP3 OH281010 2.431 5.834 9.538 0.0602 0.6700 -0.5628 41479TIP3 H181011 2.510 5.865 9.494 0.6319 -0.6426 -0.4887 41479TIP3 H281012 2.441 5.739 9.544 0.0212 0.7657 2.3996 41480TIP3 OH281013 0.522 1.428 0.168 0.3881 -0.6493 -0.4992 41480TIP3 H181014 0.593 1.482 0.202 1.1311 -2.4895 1.0943 41480TIP3 H281015 0.444 1.483 0.175 1.2632 0.5444 0.1567 41481TIP3 OH281016 2.348 10.120 1.270 -0.2249 0.1111 -0.3998 41481TIP3 H181017 2.341 10.127 1.175 -2.2778 0.6938 -0.2541 41481TIP3 H281018 2.292 10.190 1.304 -0.3858 -0.7463 1.2201 41482TIP3 OH281019 7.619 5.607 1.785 0.2128 0.0314 0.1924 41482TIP3 H181020 7.594 5.519 1.813 2.4007 -1.0819 -1.0818 41482TIP3 H281021 7.712 5.613 1.806 0.0417 2.2224 0.5636 41483TIP3 OH281022 7.802 11.633 8.721 0.0769 0.0746 -0.1026 41483TIP3 H181023 7.864 11.636 8.647 0.4974 -0.5665 0.2158 41483TIP3 H281024 7.813 11.545 8.757 2.5561 1.4546 2.9694 41484TIP3 OH281025 5.149 5.343 8.891 0.1917 -0.7102 -0.0539 41484TIP3 H181026 5.079 5.399 8.922 0.7791 -0.2563 0.4799 41484TIP3 H281027 5.193 5.312 8.970 2.0386 0.8786 -0.3784 41485TIP3 OH281028 0.034 2.383 10.431 0.3308 -0.2423 -0.1807 41485TIP3 H181029 0.123 2.363 10.460 -0.0887 0.0145 1.3953 41485TIP3 H281030 -0.019 2.311 10.464 -0.1283 -0.1321 -0.6600 41486TIP3 OH281031 7.500 11.637 0.700 0.2640 0.1771 0.0104 41486TIP3 H181032 7.455 11.555 0.683 -0.0698 0.0330 1.4918 41486TIP3 H281033 7.496 11.685 0.617 -1.0795 -0.5599 -0.3647 41487TIP3 OH281034 3.439 1.446 2.946 0.4661 0.3971 0.3240 41487TIP3 H181035 3.508 1.496 2.990 0.3690 1.7860 -1.0112 41487TIP3 H281036 3.367 1.508 2.936 0.5627 0.2549 -1.9193 41488TIP3 OH281037 6.419 3.390 1.229 0.5780 0.0960 0.0249 41488TIP3 H181038 6.343 3.448 1.218 1.2711 1.0212 0.0161 41488TIP3 H281039 6.381 3.305 1.248 -0.5019 0.2951 -1.0683 41489TIP3 OH281040 11.635 0.439 3.223 0.2610 0.0153 -0.1134 41489TIP3 H181041 11.687 0.415 3.300 -1.4463 -2.8448 0.2849 41489TIP3 H281042 11.607 0.529 3.241 1.0328 -0.0855 1.9472 41490TIP3 OH281043 7.498 9.703 9.239 0.2919 -0.0635 -0.0409 41490TIP3 H181044 7.430 9.770 9.243 -0.2003 -0.6042 1.3096 41490TIP3 H281045 7.454 9.623 9.267 1.8281 -0.0978 2.6967 41491TIP3 OH281046 10.244 0.669 3.577 -0.0118 -0.2671 0.4839 41491TIP3 H181047 10.163 0.618 3.573 0.8344 -1.6487 0.1473 41491TIP3 H281048 10.248 0.701 3.667 -1.0522 0.0271 0.4307 41492TIP3 OH281049 1.453 2.814 2.709 -0.4812 0.0165 -0.0340 41492TIP3 H181050 1.435 2.735 2.658 0.2346 0.1593 -0.5242 41492TIP3 H281051 1.522 2.788 2.770 -0.2348 0.2581 -0.2057 41493TIP3 OH281052 7.053 6.132 3.500 0.2852 0.0634 -0.4306 41493TIP3 H181053 6.966 6.120 3.538 0.5500 0.2995 0.2690 41493TIP3 H281054 7.111 6.083 3.557 0.6294 0.0073 -0.8244 41494TIP3 OH281055 10.617 3.297 9.265 -0.1270 -0.1532 0.3505 41494TIP3 H181056 10.608 3.370 9.326 -0.4030 -0.3035 0.4919 41494TIP3 H281057 10.702 3.258 9.285 1.0345 1.4391 -1.1653 41495TIP3 OH281058 1.580 6.895 10.960 0.3502 -0.3691 -0.0000 41495TIP3 H181059 1.581 6.903 11.055 0.1671 0.1244 -0.0332 41495TIP3 H281060 1.633 6.818 10.941 1.5023 0.3063 0.4304 41496TIP3 OH281061 3.283 5.616 12.351 0.6268 -0.3528 0.2454 41496TIP3 H181062 3.330 5.618 12.267 0.0531 2.0533 -0.1032 41496TIP3 H281063 3.324 5.685 12.402 -0.8243 0.0413 0.9101 41497TIP3 OH281064 6.181 10.404 12.070 0.2468 -0.0701 -0.2615 41497TIP3 H181065 6.236 10.397 12.148 -1.3472 -0.7409 0.8406 41497TIP3 H281066 6.236 10.449 12.006 1.4218 0.9301 1.3944 41498TIP3 OH281067 7.008 8.506 4.022 -0.4149 0.3975 0.5406 41498TIP3 H181068 7.072 8.441 3.993 -0.6889 -0.7439 2.2839 41498TIP3 H281069 6.929 8.486 3.971 -0.5206 -0.7445 1.1055 41499TIP3 OH281070 8.984 6.774 1.042 -0.3664 -0.1602 0.2141 41499TIP3 H181071 8.913 6.797 0.982 2.3023 0.5955 -2.9487 41499TIP3 H281072 9.012 6.858 1.079 0.2714 -0.1409 -0.2926 41500TIP3 OH281073 4.066 4.392 2.236 -0.2371 0.2074 0.8713 41500TIP3 H181074 4.001 4.453 2.271 -1.0151 -0.0968 0.0144 41500TIP3 H281075 4.014 4.326 2.190 0.6712 -0.1966 0.3942 41501TIP3 OH281076 1.100 4.553 9.760 0.8588 -0.7336 -0.8935 41501TIP3 H181077 1.033 4.570 9.693 0.0701 0.5687 0.1704 41501TIP3 H281078 1.182 4.581 9.719 0.2429 1.0849 -0.9953 41502TIP3 OH281079 9.781 5.567 12.685 -0.0258 0.0628 0.3512 41502TIP3 H181080 9.696 5.531 12.710 0.1874 -0.6377 0.0826 41502TIP3 H281081 9.819 5.599 12.767 -0.2051 -0.3517 0.5975 41503TIP3 OH281082 2.464 11.313 1.086 -0.0081 0.3811 -0.1514 41503TIP3 H181083 2.457 11.388 1.027 1.4911 -0.4053 -1.3929 41503TIP3 H281084 2.444 11.349 1.173 -1.0628 1.8168 -0.9463 41504TIP3 OH281085 8.773 5.105 8.350 0.0148 -0.1590 -0.3202 41504TIP3 H181086 8.754 5.196 8.328 -1.3331 -0.1485 0.7466 41504TIP3 H281087 8.718 5.055 8.289 0.1472 -0.2333 -0.3772 41505TIP3 OH281088 1.224 1.536 9.826 0.6962 0.5787 0.4264 41505TIP3 H181089 1.303 1.538 9.772 0.3397 0.3626 -0.1029 41505TIP3 H281090 1.158 1.495 9.772 0.1511 0.9627 0.7830 41506TIP3 OH281091 3.810 4.209 12.966 -0.2537 -0.8857 1.0024 41506TIP3 H181092 3.747 4.252 13.023 -0.9297 0.7538 -0.8761 41506TIP3 H281093 3.894 4.249 12.988 -0.2499 -1.3351 1.8381 41507TIP3 OH281094 1.899 6.026 4.122 -0.6085 -0.0716 -0.4968 41507TIP3 H181095 1.951 6.009 4.043 -0.0444 -2.3644 0.2677 41507TIP3 H281096 1.961 6.011 4.194 -1.7846 -0.7607 0.4035 41508TIP3 OH281097 2.062 5.611 11.062 0.1385 0.1014 -0.2314 41508TIP3 H181098 2.015 5.583 10.984 -0.4378 1.7157 -0.5171 41508TIP3 H281099 2.154 5.601 11.039 -0.0313 -0.6201 -0.6431 41509TIP3 OH281100 5.884 9.942 10.622 0.0204 0.0289 -0.3896 41509TIP3 H181101 5.809 9.997 10.648 -1.7800 -2.9570 1.2799 41509TIP3 H281102 5.845 9.873 10.569 1.6560 -1.3518 0.1351 41510TIP3 OH281103 -0.016 3.162 9.921 0.8441 0.1795 -0.1401 41510TIP3 H181104 0.056 3.114 9.961 0.9419 -0.1628 -0.7221 41510TIP3 H281105 -0.007 3.147 9.827 0.5495 0.8767 -0.2930 41511TIP3 OH281106 0.204 0.648 3.610 0.5538 -0.1719 0.1338 41511TIP3 H181107 0.225 0.562 3.646 0.5330 0.0646 0.7226 41511TIP3 H281108 0.115 0.666 3.640 -0.0456 -0.6304 -1.3215 41512TIP3 OH281109 2.668 1.687 1.544 -0.8167 0.2189 0.7416 41512TIP3 H181110 2.645 1.692 1.451 -1.5789 -0.3232 0.8843 41512TIP3 H281111 2.697 1.596 1.556 1.7832 0.9546 0.5102 41513TIP3 OH281112 2.004 10.959 10.509 -0.1791 0.4605 0.6396 41513TIP3 H181113 1.928 10.932 10.560 -1.0052 1.4387 -0.0290 41513TIP3 H281114 2.035 10.879 10.467 0.0008 -0.1945 1.9867 41514TIP3 OH281115 10.004 9.906 9.406 -0.0090 -0.2756 0.4429 41514TIP3 H181116 10.050 9.986 9.430 -0.3889 -0.1050 0.5999 41514TIP3 H281117 10.074 9.843 9.389 0.2962 0.1638 0.0437 41515TIP3 OH281118 3.707 11.391 12.658 -0.4643 -0.1483 0.1035 41515TIP3 H181119 3.766 11.385 12.733 -0.4413 -1.2561 0.0166 41515TIP3 H281120 3.761 11.428 12.588 0.1884 -1.3017 -0.0216 41516TIP3 OH281121 10.624 6.267 1.283 0.1568 0.2451 0.6651 41516TIP3 H181122 10.554 6.312 1.331 0.5945 0.5411 1.0363 41516TIP3 H281123 10.604 6.174 1.294 -0.8658 0.3455 -0.2840 41517TIP3 OH281124 11.380 9.773 4.864 0.0827 -0.2722 0.2246 41517TIP3 H181125 11.393 9.679 4.850 -0.7937 -0.1274 -2.1195 41517TIP3 H281126 11.299 9.779 4.915 0.2324 -0.7981 0.5260 41518TIP3 OH281127 0.143 1.320 10.059 -0.2623 0.2268 0.4602 41518TIP3 H181128 0.210 1.369 10.011 0.0956 2.5759 3.1001 41518TIP3 H281129 0.174 1.229 10.057 1.7676 0.8775 -0.3393 41519TIP3 OH281130 0.029 5.835 0.751 0.1107 -0.3315 0.2861 41519TIP3 H181131 0.067 5.755 0.715 1.9839 0.9559 -0.8129 41519TIP3 H281132 -0.003 5.883 0.674 -0.6534 0.1452 0.8858 41520TIP3 OH281133 5.292 11.118 1.200 0.5449 -0.0496 0.0865 41520TIP3 H181134 5.252 11.187 1.147 0.1063 1.2805 2.0646 41520TIP3 H281135 5.300 11.156 1.287 1.3517 -2.1261 0.9793 41521TIP3 OH281136 3.460 9.449 11.812 0.6788 0.2813 -0.1599 41521TIP3 H181137 3.521 9.511 11.771 -0.9027 2.1431 0.1966 41521TIP3 H281138 3.402 9.422 11.740 1.9756 -1.6832 -0.5553 41522TIP3 OH281139 1.218 3.978 10.617 -0.6344 -0.6294 -0.7040 41522TIP3 H181140 1.205 3.886 10.593 0.4036 -0.8006 -0.6592 41522TIP3 H281141 1.260 3.974 10.703 -2.2411 -0.0642 0.1442 41523TIP3 OH281142 0.085 4.444 2.367 -0.0659 -0.0529 -0.0801 41523TIP3 H181143 0.050 4.467 2.453 -0.6015 -0.5132 -0.1707 41523TIP3 H281144 0.142 4.517 2.344 0.9803 -0.4292 1.1746 41524TIP3 OH281145 6.917 7.314 3.266 -0.4697 -0.0524 0.5881 41524TIP3 H181146 6.945 7.223 3.257 -0.6554 -0.1539 1.0287 41524TIP3 H281147 6.988 7.365 3.227 -1.1922 -0.4681 -1.3954 41525TIP3 OH281148 11.202 3.048 11.398 -0.6619 -0.4380 0.2644 41525TIP3 H181149 11.121 3.024 11.353 -0.1238 0.2077 -1.1302 41525TIP3 H281150 11.250 2.965 11.407 -1.7608 -0.9577 1.8010 41526TIP3 OH281151 8.554 5.509 9.633 -0.0879 0.5226 0.1381 41526TIP3 H181152 8.529 5.596 9.666 -0.4320 -0.3822 2.4594 41526TIP3 H281153 8.601 5.469 9.706 0.7983 -0.9477 -1.1930 41527TIP3 OH281154 8.925 11.076 10.341 -0.3168 0.3340 0.7094 41527TIP3 H181155 8.834 11.067 10.369 -0.3318 -0.2840 0.4798 41527TIP3 H281156 8.956 10.986 10.332 -0.3122 0.4802 -1.2247 41528TIP3 OH281157 11.678 11.182 1.202 0.6121 -0.5591 0.4458 41528TIP3 H181158 11.650 11.091 1.189 0.0290 -0.3371 0.1182 41528TIP3 H281159 11.598 11.229 1.222 0.9928 -0.2110 1.1719 41529TIP3 OH281160 5.090 7.720 3.832 -0.0238 -0.1620 -0.5403 41529TIP3 H181161 5.130 7.762 3.909 -0.9580 0.4050 -0.3442 41529TIP3 H281162 5.002 7.697 3.860 0.2079 -1.5891 -0.9012 41530TIP3 OH281163 0.752 2.130 11.679 -0.3769 0.2371 -0.0165 41530TIP3 H181164 0.710 2.210 11.709 -0.2291 -0.1513 1.3178 41530TIP3 H281165 0.690 2.060 11.702 0.0578 -0.1427 0.0205 41531TIP3 OH281166 6.157 0.523 2.316 0.0580 0.0163 -0.1878 41531TIP3 H181167 6.184 0.465 2.245 -0.8090 -1.4851 0.6590 41531TIP3 H281168 6.220 0.505 2.386 0.1119 0.5168 -0.1027 41532TIP3 OH281169 9.240 8.966 11.793 0.4672 -0.4092 -0.3227 41532TIP3 H181170 9.228 9.031 11.862 0.2048 1.6307 -2.1695 41532TIP3 H281171 9.157 8.966 11.745 0.7325 -1.5827 -0.8390 41533TIP3 OH281172 1.519 1.168 0.876 0.2831 0.2394 -0.3292 41533TIP3 H181173 1.605 1.166 0.834 0.2517 -2.2918 -0.3981 41533TIP3 H281174 1.473 1.238 0.831 0.5609 -1.7231 -4.0190 41534TIP3 OH281175 0.752 0.694 1.338 0.3027 -0.3030 0.5844 41534TIP3 H181176 0.788 0.782 1.320 0.1309 -0.4353 -0.4894 41534TIP3 H281177 0.657 0.707 1.341 0.0972 -0.7692 -1.8174 41535TIP3 OH281178 9.316 9.426 1.540 -0.4457 -0.0601 -0.2351 41535TIP3 H181179 9.405 9.394 1.556 -0.0043 0.9383 -0.6157 41535TIP3 H281180 9.318 9.460 1.450 -1.4876 -0.9296 -0.6098 41536TIP3 OH281181 11.798 4.364 0.371 0.3639 -0.1255 -0.0061 41536TIP3 H181182 11.806 4.450 0.411 -0.3998 0.7539 -1.6604 41536TIP3 H281183 11.768 4.307 0.442 -1.6404 1.5168 0.5477 41537TIP3 OH281184 10.041 4.421 9.377 -0.2074 0.2484 -0.0484 41537TIP3 H181185 9.982 4.393 9.307 -0.3793 2.0169 -0.6784 41537TIP3 H281186 10.096 4.489 9.336 0.8846 0.0714 1.0698 41538TIP3 OH281187 8.086 6.239 2.936 -0.1706 0.1640 -0.3318 41538TIP3 H181188 8.032 6.190 2.998 1.2303 0.9327 1.5726 41538TIP3 H281189 8.158 6.179 2.915 -1.2086 -0.5283 -2.1924 41539TIP3 OH281190 9.639 7.180 8.688 -0.3718 -0.3935 0.0252 41539TIP3 H181191 9.576 7.240 8.727 -1.6280 -1.7587 0.2189 41539TIP3 H281192 9.589 7.099 8.674 0.1190 -0.2297 -3.8593 41540TIP3 OH281193 0.212 2.007 2.193 -0.4298 0.0777 0.5057 41540TIP3 H181194 0.178 1.928 2.234 -0.2404 0.3495 1.2052 41540TIP3 H281195 0.287 1.977 2.142 -0.1298 -0.1423 1.0688 41541TIP3 OH281196 4.429 6.095 11.041 -0.0373 -0.1886 -0.5102 41541TIP3 H181197 4.450 6.009 11.004 -0.1367 0.7572 -2.9006 41541TIP3 H281198 4.337 6.109 11.018 0.3847 1.1732 -1.4893 41542TIP3 OH281199 4.264 10.877 4.252 0.0260 0.4480 -0.0271 41542TIP3 H181200 4.260 10.969 4.224 -2.2340 0.4060 -0.0047 41542TIP3 H281201 4.173 10.849 4.256 0.5182 -1.1008 2.3638 41543TIP3 OH281202 4.594 9.449 4.552 0.2265 -0.1772 -0.0278 41543TIP3 H181203 4.615 9.363 4.589 -2.1506 -1.6240 -1.7956 41543TIP3 H281204 4.679 9.489 4.534 1.3998 -1.8535 1.4494 41544TIP3 OH281205 2.897 10.032 3.459 0.1930 -0.0941 0.1881 41544TIP3 H181206 2.949 9.968 3.412 -2.1876 -0.7502 -1.7497 41544TIP3 H281207 2.889 9.996 3.547 -0.4719 -2.1322 -0.6592 41545TIP3 OH281208 7.725 11.154 13.084 -0.1630 0.1247 -0.5146 41545TIP3 H181209 7.793 11.087 13.082 0.8207 0.9451 1.7393 41545TIP3 H281210 7.647 11.111 13.050 0.4994 -2.1137 0.6053 41546TIP3 OH281211 4.677 4.225 3.093 0.6011 -0.4072 -0.1933 41546TIP3 H181212 4.638 4.138 3.088 -3.4714 0.9381 2.5250 41546TIP3 H281213 4.731 4.223 3.172 -0.0749 -0.3630 0.2849 41547TIP3 OH281214 3.972 6.468 8.776 0.2266 -0.4570 0.0029 41547TIP3 H181215 3.891 6.418 8.775 -1.1346 1.6455 -1.0044 41547TIP3 H281216 3.957 6.540 8.715 1.2908 2.3714 2.8036 41548TIP3 OH281217 0.202 1.764 3.889 0.5125 0.0899 -0.3719 41548TIP3 H181218 0.178 1.822 3.816 -1.0273 0.5808 0.4799 41548TIP3 H281219 0.214 1.822 3.963 -2.1340 -0.6566 0.7745 41549TIP3 OH281220 5.843 4.267 11.262 0.1225 -0.0672 -0.3645 41549TIP3 H181221 5.830 4.194 11.202 0.3477 -1.7327 1.5046 41549TIP3 H281222 5.938 4.275 11.270 0.1421 1.3416 -1.5370 41550TIP3 OH281223 1.057 11.385 13.113 0.1414 -0.7628 -0.3277 41550TIP3 H181224 0.982 11.327 13.099 1.1939 -1.7511 -2.2693 41550TIP3 H281225 1.112 11.339 13.175 -0.7028 -0.1158 0.9648 41551TIP3 OH281226 3.353 10.207 9.411 0.2202 -0.1940 -0.0426 41551TIP3 H181227 3.434 10.206 9.361 -0.3144 -1.2216 -0.9229 41551TIP3 H281228 3.338 10.116 9.437 0.6068 0.3345 2.2516 41552TIP3 OH281229 9.363 9.866 2.624 -0.3135 -0.1698 -0.5233 41552TIP3 H181230 9.457 9.870 2.639 -0.3287 0.3712 -0.5493 41552TIP3 H281231 9.329 9.948 2.660 -0.8377 -0.5752 -0.0729 41553TIP3 OH281232 7.963 8.009 5.226 -0.4410 0.0947 0.2361 41553TIP3 H181233 7.945 8.064 5.302 1.8082 -1.3908 1.9894 41553TIP3 H281234 7.921 7.925 5.247 1.3709 -0.7733 0.5766 41554TIP3 OH281235 5.342 6.968 10.476 0.0247 -0.6359 0.1444 41554TIP3 H181236 5.364 6.937 10.389 0.3496 -1.6342 0.5658 41554TIP3 H281237 5.277 6.906 10.508 0.3888 -0.6648 0.8553 41555TIP3 OH281238 11.745 9.657 3.548 -0.3376 0.0650 0.0398 41555TIP3 H181239 11.771 9.749 3.542 -1.5023 0.3450 -1.0575 41555TIP3 H281240 11.805 9.610 3.490 -1.3562 0.5094 -1.4041 41556TIP3 OH281241 4.885 3.005 11.038 -0.2892 -0.0382 -0.4045 41556TIP3 H181242 4.809 2.998 11.095 -0.6764 -0.9217 -1.0111 41556TIP3 H281243 4.952 3.049 11.091 -0.4565 -1.2995 0.9009 41557TIP3 OH281244 5.216 5.309 3.086 -0.1787 0.7934 -0.0737 41557TIP3 H181245 5.299 5.351 3.061 0.2766 -1.5809 -3.0871 41557TIP3 H281246 5.150 5.353 3.033 -0.3579 0.5624 -0.0405 41558TIP3 OH281247 5.840 3.256 1.152 0.3504 -0.2423 0.3637 41558TIP3 H181248 5.935 3.253 1.136 0.0755 1.0634 -2.1571 41558TIP3 H281249 5.822 3.350 1.165 -0.5873 -0.5071 1.0462 41559TIP3 OH281250 0.532 8.567 3.277 0.3365 0.2094 0.8597 41559TIP3 H181251 0.568 8.493 3.228 -1.0782 -0.2745 0.5190 41559TIP3 H281252 0.456 8.531 3.323 0.7188 1.0240 2.1843 41560TIP3 OH281253 2.688 0.529 10.643 -0.1800 -0.0169 0.4665 41560TIP3 H181254 2.707 0.491 10.558 -0.7213 0.2620 0.2152 41560TIP3 H281255 2.633 0.464 10.687 0.0709 -0.1458 0.5911 41561TIP3 OH281256 1.744 4.075 11.994 0.2452 0.5235 -0.4555 41561TIP3 H181257 1.756 4.093 12.087 -0.0790 -0.1010 -0.2845 41561TIP3 H281258 1.650 4.058 11.985 0.1225 1.4660 -1.0578 41562TIP3 OH281259 11.449 6.621 8.843 0.0802 -0.7570 -0.4451 41562TIP3 H181260 11.387 6.605 8.914 0.7967 -1.4801 0.0455 41562TIP3 H281261 11.395 6.634 8.766 -0.6986 -0.5729 0.1182 41563TIP3 OH281262 0.514 2.574 3.061 0.0168 -0.2389 -0.5665 41563TIP3 H181263 0.433 2.562 3.011 0.7134 -1.1273 -1.5213 41563TIP3 H281264 0.512 2.504 3.126 0.1066 -0.3864 -0.7209 41564TIP3 OH281265 6.457 4.309 11.224 -0.3121 0.5166 0.4274 41564TIP3 H181266 6.416 4.231 11.262 -0.6854 0.1980 -0.6048 41564TIP3 H281267 6.460 4.371 11.297 -0.9588 -0.0970 1.0045 41565TIP3 OH281268 1.692 8.454 9.319 -0.3235 0.7083 0.6072 41565TIP3 H181269 1.695 8.366 9.282 0.4672 0.9600 0.0685 41565TIP3 H281270 1.779 8.468 9.357 0.6746 2.4144 -2.0436 41566TIP3 OH281271 8.971 11.689 1.527 0.6454 0.4627 0.0801 41566TIP3 H181272 8.973 11.730 1.614 1.0885 0.4203 0.0938 41566TIP3 H281273 8.989 11.596 1.544 0.3327 0.3836 -0.0192 41567TIP3 OH281274 0.287 11.731 10.051 0.6732 0.2844 -0.2086 41567TIP3 H181275 0.199 11.766 10.069 0.2132 -1.7478 1.9666 41567TIP3 H281276 0.279 11.692 9.964 -1.1412 -1.2709 0.5656 41568TIP3 OH281277 5.773 5.622 10.413 0.6206 -0.1969 0.0297 41568TIP3 H181278 5.740 5.708 10.437 -0.2099 -0.4139 -0.3190 41568TIP3 H281279 5.740 5.563 10.481 -1.0821 -0.6793 -1.1696 41569TIP3 OH281280 9.015 2.891 1.524 0.1921 -0.2267 -0.1329 41569TIP3 H181281 9.024 2.978 1.487 -0.2555 -0.9499 -2.0899 41569TIP3 H281282 9.024 2.832 1.449 0.5467 -1.8733 1.1325 41570TIP3 OH281283 0.101 10.260 9.623 0.4739 -0.4549 -0.3339 41570TIP3 H181284 0.058 10.177 9.604 -0.8897 0.3312 -0.8094 41570TIP3 H281285 0.127 10.254 9.715 -3.9848 0.3976 1.1946 41571TIP3 OH281286 8.816 1.439 11.917 -0.9000 -0.3330 0.3491 41571TIP3 H181287 8.803 1.362 11.861 2.2046 -1.4393 0.9597 41571TIP3 H281288 8.837 1.510 11.857 -0.6546 -0.7420 -0.0505 41572TIP3 OH281289 6.864 11.662 4.888 -0.0121 -0.1486 -0.0641 41572TIP3 H181290 6.909 11.588 4.929 0.9126 0.4410 0.0426 41572TIP3 H281291 6.800 11.690 4.953 0.2489 -0.3069 0.2664 41573TIP3 OH281292 9.182 6.782 1.378 0.3976 -0.3239 -0.1662 41573TIP3 H181293 9.122 6.821 1.442 -0.4952 0.3661 -1.3789 41573TIP3 H281294 9.129 6.716 1.334 0.5795 0.1265 -1.0815 41574TIP3 OH281295 8.472 11.720 10.594 -0.5344 -0.3445 0.5440 41574TIP3 H181296 8.393 11.736 10.645 -1.7130 -3.3689 -0.1557 41574TIP3 H281297 8.453 11.759 10.508 0.3157 2.1906 1.4029 41575TIP3 OH281298 8.058 7.568 11.058 -0.4683 0.2108 0.0197 41575TIP3 H181299 7.973 7.567 11.014 -1.0000 1.5943 0.9466 41575TIP3 H281300 8.071 7.659 11.084 1.1796 -0.0296 0.1507 41576TIP3 OH281301 8.069 6.723 3.494 -0.1341 0.0826 -0.2086 41576TIP3 H181302 7.993 6.748 3.440 0.7073 4.1442 0.1514 41576TIP3 H281303 8.143 6.729 3.435 0.4622 1.7088 0.6387 41577TIP3 OH281304 3.079 0.303 3.118 0.9579 0.1569 0.2796 41577TIP3 H181305 3.048 0.245 3.048 0.0069 1.7611 -0.7010 41577TIP3 H281306 3.007 0.305 3.181 -0.1147 2.1131 -0.8957 41578TIP3 OH281307 8.828 5.111 2.411 0.0078 0.2166 -0.3312 41578TIP3 H181308 8.858 5.144 2.495 0.0057 -0.8578 0.1005 41578TIP3 H281309 8.833 5.187 2.352 3.4198 0.1575 -0.2937 41579TIP3 OH281310 8.517 1.906 10.313 -0.4107 -0.1851 -0.8214 41579TIP3 H181311 8.539 1.996 10.290 2.5726 -0.7659 -0.6874 41579TIP3 H281312 8.544 1.855 10.237 0.1854 -1.1662 0.0241 41580TIP3 OH281313 8.606 5.502 0.249 -0.0879 0.0038 -0.1965 41580TIP3 H181314 8.534 5.563 0.264 0.0029 0.5390 -1.7187 41580TIP3 H281315 8.572 5.418 0.280 -1.9611 -0.0569 -2.1411 41581TIP3 OH281316 2.028 7.603 1.077 0.4189 0.1144 0.3244 41581TIP3 H181317 2.096 7.543 1.046 0.3222 0.9043 -1.5574 41581TIP3 H281318 2.062 7.637 1.159 1.4212 -0.9257 0.3787 41582TIP3 OH281319 7.132 8.105 3.082 -0.1608 -0.0794 0.1067 41582TIP3 H181320 7.211 8.158 3.074 -0.6432 0.4716 -1.3175 41582TIP3 H281321 7.075 8.157 3.139 0.3135 -0.2566 0.7516 41583TIP3 OH281322 9.180 4.146 9.216 0.5391 0.3977 -0.4159 41583TIP3 H181323 9.093 4.176 9.189 0.1157 -1.3753 -1.2037 41583TIP3 H281324 9.224 4.225 9.247 -0.7483 1.6440 -1.5945 41584TIP3 OH281325 8.593 8.743 4.096 -0.0846 0.2010 -0.7864 41584TIP3 H181326 8.507 8.744 4.139 -0.3245 -0.2568 -1.2484 41584TIP3 H281327 8.578 8.783 4.010 0.5571 1.8526 -0.1758 41585TIP3 OH281328 5.663 7.705 3.356 0.0407 0.0576 -0.5935 41585TIP3 H181329 5.665 7.679 3.264 1.8498 0.9005 -0.8279 41585TIP3 H281330 5.667 7.623 3.405 1.8683 -0.3097 -1.3020 41586TIP3 OH281331 5.968 4.181 9.021 -0.7561 0.2906 -0.1039 41586TIP3 H181332 6.062 4.186 9.002 -1.0894 3.2399 -1.5393 41586TIP3 H281333 5.926 4.197 8.937 -2.5258 1.1257 0.8898 41587TIP3 OH281334 4.858 9.887 3.459 -0.1425 -0.1820 0.0495 41587TIP3 H181335 4.893 9.802 3.433 -0.9574 -0.1831 -1.1172 41587TIP3 H281336 4.783 9.867 3.514 0.8283 -0.1825 1.4310 41588TIP3 OH281337 4.839 9.293 12.495 0.1659 -0.3402 -0.4775 41588TIP3 H181338 4.881 9.288 12.409 -0.0666 0.5871 -0.6656 41588TIP3 H281339 4.909 9.318 12.555 -0.1038 1.4311 -0.8284 41589TIP3 OH281340 10.229 3.917 3.871 0.4482 0.1574 0.3812 41589TIP3 H181341 10.237 3.946 3.962 1.5224 -1.2220 0.7678 41589TIP3 H281342 10.201 3.826 3.877 0.4700 0.0723 -0.6693 41590TIP3 OH281343 9.089 7.302 3.507 -0.1235 -0.2022 0.4223 41590TIP3 H181344 9.041 7.242 3.450 0.2235 -0.9069 0.8687 41590TIP3 H281345 9.166 7.253 3.535 -0.6538 -0.1367 2.0867 41591TIP3 OH281346 2.166 3.484 9.506 -0.3946 0.0743 -0.2670 41591TIP3 H181347 2.142 3.407 9.558 1.4423 -1.0032 -0.9193 41591TIP3 H281348 2.222 3.450 9.437 -0.3110 1.8985 -1.1632 41592TIP3 OH281349 6.328 2.067 10.354 -0.1909 0.7408 -0.0139 41592TIP3 H181350 6.272 2.015 10.412 1.9354 0.1313 1.5896 41592TIP3 H281351 6.290 2.055 10.267 -2.4635 0.2855 0.9699 41593TIP3 OH281352 4.193 6.327 13.103 -0.1269 -0.2987 0.3488 41593TIP3 H181353 4.198 6.322 13.199 -2.1222 -1.3272 0.4574 41593TIP3 H281354 4.272 6.283 13.072 0.4477 -0.1200 1.5193 41594TIP3 OH281355 4.251 0.991 11.234 -0.1091 -0.2019 -1.0830 41594TIP3 H181356 4.267 1.048 11.159 -0.9145 0.3794 -0.8241 41594TIP3 H281357 4.160 1.008 11.258 -0.4008 -1.6749 -1.0621 41595TIP3 OH281358 9.598 3.072 10.472 0.5767 0.1702 0.1499 41595TIP3 H181359 9.531 3.024 10.520 1.1131 2.7594 3.9159 41595TIP3 H281360 9.551 3.120 10.405 -0.8196 -0.5868 0.5569 41596TIP3 OH281361 4.045 7.884 10.285 -0.3311 -0.3994 0.1289 41596TIP3 H181362 4.117 7.920 10.232 -1.0768 -1.5200 -1.7383 41596TIP3 H281363 4.089 7.832 10.352 0.6306 0.4966 0.2247 41597TIP3 OH281364 2.104 0.831 1.583 -0.2827 -0.1271 0.4107 41597TIP3 H181365 2.075 0.901 1.524 0.5615 -0.7849 -0.8279 41597TIP3 H281366 2.052 0.755 1.558 -0.9128 -0.0708 1.4830 41598TIP3 OH281367 9.828 3.453 10.280 0.3278 0.2727 0.3969 41598TIP3 H181368 9.831 3.472 10.186 1.5448 0.9337 0.5414 41598TIP3 H281369 9.770 3.520 10.316 -1.4581 -0.9561 -0.0552 41599TIP3 OH281370 3.800 6.707 1.149 0.5659 -0.9591 -0.5557 41599TIP3 H181371 3.787 6.748 1.064 -0.3559 -0.4315 -0.1817 41599TIP3 H281372 3.878 6.653 1.139 1.9803 1.0628 -1.0002 41600TIP3 OH281373 6.998 2.735 2.049 0.2576 0.2684 -0.0435 41600TIP3 H181374 6.925 2.715 1.989 0.1381 2.7507 -0.8218 41600TIP3 H281375 7.049 2.801 2.003 1.5022 0.5541 1.6638 41601TIP3 OH281376 1.980 1.986 0.371 -0.5927 -0.9938 -0.4494 41601TIP3 H181377 2.063 1.970 0.417 -0.6616 0.9283 0.4127 41601TIP3 H281378 1.913 1.982 0.440 -0.9975 -0.5778 -0.8138 41602TIP3 OH281379 6.015 10.890 3.075 0.0504 -0.4488 -0.3658 41602TIP3 H181380 5.933 10.879 3.124 -0.2788 0.3680 -0.7226 41602TIP3 H281381 6.002 10.969 3.023 1.1364 -0.2085 -0.3011 41603TIP3 OH281382 11.160 11.122 4.012 0.7164 1.2105 0.0285 41603TIP3 H181383 11.186 11.075 3.932 -0.2794 -0.2919 0.5309 41603TIP3 H281384 11.219 11.196 4.017 2.5722 -0.1473 -0.6900 41604TIP3 OH281385 3.311 7.647 3.104 0.6408 0.2226 -0.2868 41604TIP3 H181386 3.388 7.667 3.051 0.3905 -0.3336 -0.8611 41604TIP3 H281387 3.342 7.582 3.167 0.4810 -0.5183 -0.9588 41605TIP3 OH281388 1.834 0.331 1.514 -0.2917 -0.2030 -0.2001 41605TIP3 H181389 1.815 0.417 1.551 -1.1733 -0.0644 -0.9076 41605TIP3 H281390 1.869 0.350 1.427 0.5216 -0.5455 0.0455 41606TIP3 OH281391 5.900 6.263 1.401 0.2336 -0.5054 0.7963 41606TIP3 H181392 5.970 6.199 1.416 0.2674 -0.3528 1.3127 41606TIP3 H281393 5.917 6.332 1.465 -0.2388 -0.3431 0.7485 41607TIP3 OH281394 6.278 3.874 8.694 -0.1524 0.0429 -0.2862 41607TIP3 H181395 6.202 3.844 8.645 -1.2618 1.0152 0.7611 41607TIP3 H281396 6.293 3.963 8.662 -0.1203 0.2379 0.2683 41608TIP3 OH281397 6.613 1.580 1.216 -0.3973 0.2642 0.7346 41608TIP3 H181398 6.533 1.616 1.179 -0.3208 -0.6119 -0.3414 41608TIP3 H281399 6.682 1.640 1.187 -0.5458 0.4625 0.7971 41609TIP3 OH281400 5.176 1.018 3.349 -0.0145 -0.2535 0.1121 41609TIP3 H181401 5.132 1.018 3.264 0.6187 -0.1257 -0.2209 41609TIP3 H281402 5.251 0.958 3.337 1.0714 1.0694 0.0450 41610TIP3 OH281403 9.021 8.230 13.016 0.0436 -0.2961 -0.8048 41610TIP3 H181404 9.053 8.294 12.952 -0.2746 -0.1665 -0.8383 41610TIP3 H281405 9.094 8.220 13.078 0.2896 -0.2966 -1.0928 41611TIP3 OH281406 6.112 2.838 12.652 -0.6572 0.6558 -0.2931 41611TIP3 H181407 6.060 2.819 12.730 -0.0648 0.5518 0.0767 41611TIP3 H281408 6.137 2.753 12.617 0.8756 0.7048 0.6171 41612TIP3 OH281409 11.668 9.355 11.840 -0.5086 -0.0249 -0.8758 41612TIP3 H181410 11.658 9.299 11.763 -1.0441 -0.0278 -0.8021 41612TIP3 H281411 11.636 9.441 11.811 1.5749 0.6394 -1.4276 41613TIP3 OH281412 2.679 5.706 12.563 0.1738 -0.0317 -0.1863 41613TIP3 H181413 2.656 5.614 12.576 -2.5761 0.4980 -0.8201 41613TIP3 H281414 2.692 5.714 12.468 1.3174 0.0707 -0.0325 41614TIP3 OH281415 3.921 4.315 4.708 -0.5824 -0.4486 -0.1524 41614TIP3 H181416 3.974 4.390 4.737 0.7228 -1.6444 0.6868 41614TIP3 H281417 3.924 4.320 4.612 -0.4670 0.5367 -0.1089 41615TIP3 OH281418 6.125 7.700 3.739 0.1230 -0.0925 -0.4393 41615TIP3 H181419 6.068 7.673 3.812 0.1858 -1.0973 -0.7544 41615TIP3 H281420 6.081 7.777 3.702 -1.8814 -1.7288 -1.6433 41616TIP3 OH281421 2.263 8.616 3.317 0.3385 -0.7103 -0.5435 41616TIP3 H181422 2.245 8.544 3.257 0.8411 -1.1574 -0.1552 41616TIP3 H281423 2.178 8.661 3.326 0.0381 -1.2155 -0.8225 41617TIP3 OH281424 3.329 0.115 2.196 -0.1537 0.3525 -0.1593 41617TIP3 H181425 3.331 0.020 2.201 -0.3011 0.3694 0.1923 41617TIP3 H281426 3.280 0.143 2.273 -0.0517 0.7170 -0.2231 41618TIP3 OH281427 2.872 0.528 10.859 0.1574 -0.3194 -0.9425 41618TIP3 H181428 2.913 0.604 10.817 -0.8290 0.5726 -0.3530 41618TIP3 H281429 2.797 0.507 10.803 -1.1397 0.8516 0.2392 41619TIP3 OH281430 9.890 8.191 3.917 -0.1383 0.3455 -0.3408 41619TIP3 H181431 9.930 8.166 4.000 -0.2703 1.4063 0.0516 41619TIP3 H281432 9.828 8.120 3.897 0.5909 -0.3880 -0.0298 41620TIP3 OH281433 10.807 11.702 9.319 0.3073 -0.0313 -0.2880 41620TIP3 H181434 10.816 11.642 9.245 -0.3620 -0.8472 0.2578 41620TIP3 H281435 10.880 11.763 9.310 0.4438 -0.3336 -1.4107 41621TIP3 OH281436 2.639 6.400 12.070 -0.0014 0.0814 -0.5946 41621TIP3 H181437 2.660 6.492 12.051 0.5260 0.0053 -0.3840 41621TIP3 H281438 2.557 6.385 12.023 1.0502 0.0168 -2.5343 41622TIP3 OH281439 2.565 9.704 4.299 0.1673 0.8276 0.3812 41622TIP3 H181440 2.508 9.629 4.283 0.1190 0.9457 -0.0092 41622TIP3 H281441 2.648 9.666 4.328 0.6504 0.5388 -1.2902 41623TIP3 OH281442 0.866 7.360 9.821 0.6181 -0.1879 -0.1757 41623TIP3 H181443 0.941 7.313 9.785 0.2873 -2.1173 1.4818 41623TIP3 H281444 0.853 7.322 9.908 -1.4352 1.0635 0.1357 41624TIP3 OH281445 6.495 8.162 3.801 0.7163 -0.1580 -0.0482 41624TIP3 H181446 6.432 8.143 3.871 -0.0860 -0.8401 -0.9372 41624TIP3 H281447 6.578 8.129 3.834 0.3160 -0.6044 0.5237 41625TIP3 OH281448 10.811 6.411 4.097 -0.6970 -0.3820 0.4723 41625TIP3 H181449 10.751 6.371 4.160 -1.6182 0.5917 0.2403 41625TIP3 H281450 10.875 6.458 4.151 0.8600 -2.6954 0.7795 41626TIP3 OH281451 5.152 2.425 12.888 1.0453 0.3901 -0.2352 41626TIP3 H181452 5.064 2.407 12.856 1.6304 -0.3988 -1.4440 41626TIP3 H281453 5.161 2.370 12.966 1.1131 -0.9035 -1.1486 41627TIP3 OH281454 9.825 9.157 12.728 0.7122 0.1126 -0.2501 41627TIP3 H181455 9.791 9.077 12.688 1.6977 -0.4988 0.1116 41627TIP3 H281456 9.763 9.225 12.701 0.2400 -0.6424 -1.1319 41628TIP3 OH281457 2.758 10.224 2.517 0.0362 0.2791 -0.2953 41628TIP3 H181458 2.813 10.293 2.480 -0.3998 1.3479 0.9818 41628TIP3 H281459 2.810 10.187 2.588 0.2311 -0.6596 -0.9175 41629TIP3 OH281460 3.818 6.187 3.819 0.2103 -0.2321 0.5649 41629TIP3 H181461 3.783 6.238 3.745 -1.5298 -3.4763 -1.0786 41629TIP3 H281462 3.886 6.132 3.781 -0.4117 -1.6554 1.4090 41630TIP3 OH281463 5.234 4.722 10.542 0.2626 -0.5321 -0.0913 41630TIP3 H181464 5.302 4.671 10.498 -0.2496 0.6611 -2.4578 41630TIP3 H281465 5.169 4.657 10.570 0.3396 -1.3629 -1.7003 41631TIP3 OH281466 8.213 4.951 10.296 -0.2699 -0.0647 -0.1271 41631TIP3 H181467 8.279 4.984 10.236 -0.3113 0.3204 0.0393 41631TIP3 H281468 8.251 4.870 10.332 0.1352 0.1885 0.0136 41632TIP3 OH281469 6.943 7.952 2.415 -0.7131 -0.0972 -0.0775 41632TIP3 H181470 6.957 7.980 2.505 0.5195 0.5086 -0.4416 41632TIP3 H281471 6.961 8.030 2.363 -1.2819 -0.4797 -0.8684 41633TIP3 OH281472 3.552 11.644 10.062 0.2309 0.0525 -0.5880 41633TIP3 H181473 3.496 11.568 10.077 0.3156 0.0246 -0.4182 41633TIP3 H281474 3.561 11.648 9.966 -0.9977 0.7348 -0.6924 41634TIP3 OH281475 10.195 2.695 3.922 -0.2784 -0.2728 -0.5211 41634TIP3 H181476 10.176 2.651 4.005 0.0410 -1.4201 -1.0333 41634TIP3 H281477 10.108 2.714 3.885 -0.4700 1.8383 0.8401 41635TIP3 OH281478 5.437 5.067 12.153 0.2549 -0.1429 0.3812 41635TIP3 H181479 5.503 5.130 12.181 -0.5758 1.2526 -0.6872 41635TIP3 H281480 5.374 5.064 12.224 0.3692 0.1234 0.4925 41636TIP3 OH281481 10.388 7.504 10.087 -0.3361 0.4293 -0.3270 41636TIP3 H181482 10.452 7.457 10.034 0.0311 -0.5192 0.9027 41636TIP3 H281483 10.415 7.487 10.178 0.2584 3.6321 0.2165 41637TIP3 OH281484 2.355 6.551 11.049 0.0353 0.2214 -0.0599 41637TIP3 H181485 2.444 6.522 11.032 0.1100 0.3832 0.0547 41637TIP3 H281486 2.306 6.470 11.065 0.4365 0.2103 1.2121 41638TIP3 OH281487 0.696 3.262 8.891 -0.6889 0.1880 -0.7404 41638TIP3 H181488 0.718 3.183 8.841 -0.6637 0.2288 -0.7923 41638TIP3 H281489 0.603 3.275 8.875 -0.4729 0.7744 -1.5712 41639TIP3 OH281490 3.495 1.910 2.675 0.3331 -0.3297 0.2118 41639TIP3 H181491 3.483 1.816 2.691 0.9579 -0.4629 -0.0659 41639TIP3 H281492 3.439 1.929 2.600 -0.4088 -0.3059 0.7575 41640TIP3 OH281493 2.618 6.117 13.132 -0.1986 -0.0321 -0.3292 41640TIP3 H181494 2.705 6.080 13.148 -0.3538 -0.4460 -0.4383 41640TIP3 H281495 2.635 6.200 13.086 0.1686 0.2639 0.3218 41641TIP3 OH281496 5.650 7.177 -0.004 -0.5668 0.6883 0.2235 41641TIP3 H181497 5.666 7.201 0.087 -1.8630 1.4546 0.2642 41641TIP3 H281498 5.607 7.092 0.000 -0.7692 0.7956 0.3385 41642TIP3 OH281499 9.916 4.171 1.085 -0.3157 0.5904 0.4201 41642TIP3 H181500 9.943 4.256 1.050 -0.4016 0.9460 1.2076 41642TIP3 H281501 9.957 4.107 1.026 3.9687 0.9914 2.5323 41643TIP3 OH281502 7.573 3.033 10.372 0.4308 -0.4248 0.2080 41643TIP3 H181503 7.512 3.024 10.444 0.9681 2.0656 1.0530 41643TIP3 H281504 7.656 3.060 10.413 1.1015 -0.2044 -1.2117 41644TIP3 OH281505 7.535 8.963 10.496 -0.6425 0.0481 -0.2784 41644TIP3 H181506 7.556 9.048 10.457 1.2152 -0.3277 -0.1866 41644TIP3 H281507 7.566 8.970 10.586 0.7592 -1.1347 -0.6336 41645TIP3 OH281508 9.556 5.882 0.826 0.0010 -0.1318 -0.2433 41645TIP3 H181509 9.552 5.975 0.848 0.6996 -0.1210 -0.1383 41645TIP3 H281510 9.522 5.876 0.737 -1.8303 -0.0294 0.4005 41646TIP3 OH281511 0.906 7.834 12.219 0.5703 -0.0395 -0.0805 41646TIP3 H181512 0.884 7.911 12.166 1.4698 1.0161 1.0356 41646TIP3 H281513 0.927 7.766 12.155 1.1305 1.0564 -1.0951 41647TIP3 OH281514 3.938 9.747 3.866 0.1589 0.3280 -0.0669 41647TIP3 H181515 3.930 9.750 3.962 0.5402 0.4152 -0.0358 41647TIP3 H281516 3.985 9.665 3.849 -0.6648 -0.1145 -0.2353 41648TIP3 OH281517 5.940 6.047 8.992 0.5508 -0.0515 -0.5757 41648TIP3 H181518 5.912 6.060 9.083 -1.2721 -1.1093 -0.9238 41648TIP3 H281519 6.034 6.035 8.997 0.5750 0.5648 1.0977 41649TIP3 OH281520 6.655 11.281 -0.020 -0.1235 0.7845 -0.1797 41649TIP3 H181521 6.732 11.330 -0.048 0.9218 0.1376 1.3912 41649TIP3 H281522 6.643 11.307 0.072 -1.2072 0.1641 -0.1304 41650TIP3 OH281523 3.037 11.178 1.064 -0.4687 0.6213 -0.7020 41650TIP3 H181524 3.108 11.124 1.098 -0.4632 0.2153 -1.3338 41650TIP3 H281525 3.000 11.127 0.992 0.6534 2.1443 -2.4900 41651TIP3 OH281526 10.663 0.905 12.154 -0.2786 0.3536 -0.0398 41651TIP3 H181527 10.611 0.826 12.168 -1.7137 1.2325 -0.1483 41651TIP3 H281528 10.695 0.928 12.242 -0.9006 0.3351 0.1975 41652TIP3 OH281529 3.884 6.190 11.658 0.7092 0.3525 -0.3499 41652TIP3 H181530 3.797 6.215 11.628 0.9979 1.4824 -0.3087 41652TIP3 H281531 3.870 6.113 11.712 -0.6692 2.2095 2.1369 41653TIP3 OH281532 11.409 6.675 3.709 -0.3985 0.5068 0.0064 41653TIP3 H181533 11.431 6.725 3.630 -2.0771 -1.4990 -1.8716 41653TIP3 H281534 11.473 6.604 3.711 -0.8879 0.0557 -0.0717 41654TIP3 OH281535 11.651 7.271 7.925 -0.5488 -0.2683 0.1163 41654TIP3 H181536 11.628 7.250 7.835 -1.4317 -0.4539 0.3827 41654TIP3 H281537 11.716 7.341 7.917 -0.0254 -0.8298 -0.6813 41655TIP3 OH281538 4.459 10.630 9.565 -0.0848 0.0366 0.3444 41655TIP3 H181539 4.512 10.554 9.540 -0.0988 0.2335 -0.3203 41655TIP3 H281540 4.386 10.629 9.503 1.2312 2.0130 -1.3596 41656TIP3 OH281541 3.790 11.534 11.476 -0.2488 0.0767 -0.0639 41656TIP3 H181542 3.711 11.481 11.466 1.1260 -1.7641 -2.5555 41656TIP3 H281543 3.771 11.614 11.427 -0.5390 -0.4510 -0.8450 41657TIP3 OH281544 6.474 9.501 9.506 -0.1339 0.4059 0.2537 41657TIP3 H181545 6.436 9.448 9.436 0.0633 2.5298 -1.5948 41657TIP3 H281546 6.439 9.589 9.492 4.2967 2.3093 -0.8872 41658TIP3 OH281547 7.455 3.274 10.255 0.0653 -0.0778 0.5454 41658TIP3 H181548 7.513 3.201 10.277 -0.6791 -0.3805 1.6252 41658TIP3 H281549 7.509 3.334 10.203 0.5121 -1.6911 -0.9276 41659TIP3 OH281550 10.239 8.033 3.966 0.6860 -0.1696 0.9028 41659TIP3 H181551 10.303 7.964 3.982 -0.3188 -1.0076 1.4516 41659TIP3 H281552 10.155 7.995 3.994 -0.1469 0.6866 -0.3374 41660TIP3 OH281553 1.353 8.896 2.966 0.0478 0.1123 -0.1923 41660TIP3 H181554 1.439 8.860 2.990 -0.1276 -0.1218 0.0854 41660TIP3 H281555 1.309 8.911 3.050 -0.1427 0.3328 -0.3316 41661TIP3 OH281556 9.096 0.049 0.881 0.4776 -0.4014 0.0862 41661TIP3 H181557 9.029 0.022 0.818 -0.4462 0.2313 0.7676 41661TIP3 H281558 9.070 0.006 0.963 0.9241 -0.1773 0.3501 41662TIP3 OH281559 7.433 6.816 3.589 0.0765 0.8453 0.1654 41662TIP3 H181560 7.487 6.874 3.643 -0.3003 -0.3684 1.9480 41662TIP3 H281561 7.385 6.762 3.653 0.2847 -1.2957 -1.3816 41663TIP3 OH281562 5.627 7.379 11.375 -0.3127 0.3902 -0.4880 41663TIP3 H181563 5.633 7.445 11.445 0.3947 1.9065 -1.9136 41663TIP3 H281564 5.687 7.310 11.402 -0.5417 0.6339 0.7159 41664TIP3 OH281565 9.464 5.246 13.082 0.2137 0.8703 -1.1940 41664TIP3 H181566 9.438 5.243 12.990 0.1899 -1.4364 -1.1714 41664TIP3 H281567 9.393 5.202 13.128 0.2669 1.9307 -0.0415 41665TIP3 OH281568 10.156 6.106 10.478 0.3292 -0.1798 -0.0590 41665TIP3 H181569 10.201 6.029 10.442 -0.6832 -0.4001 -0.9167 41665TIP3 H281570 10.213 6.179 10.455 -0.2278 -0.3216 -2.1400 41666TIP3 OH281571 3.414 10.328 11.967 0.4733 -0.1092 -0.0494 41666TIP3 H181572 3.335 10.381 11.970 0.7438 0.3416 -0.6638 41666TIP3 H281573 3.485 10.391 11.975 0.8101 -0.3351 -1.1082 41667TIP3 OH281574 2.791 3.193 12.915 0.7176 -0.5474 -0.0947 41667TIP3 H181575 2.797 3.247 12.993 -0.0748 -0.6140 0.0179 41667TIP3 H281576 2.702 3.156 12.917 1.7210 -3.1378 0.6813 41668TIP3 OH281577 9.413 10.802 9.583 0.0168 0.3609 0.1783 41668TIP3 H181578 9.494 10.755 9.565 -0.2626 -0.6512 1.4420 41668TIP3 H281579 9.398 10.855 9.505 1.7175 0.3256 -0.1990 41669TIP3 OH281580 9.294 4.307 0.470 -0.5761 0.2076 0.1775 41669TIP3 H181581 9.352 4.296 0.545 0.6788 0.4714 -0.7132 41669TIP3 H281582 9.320 4.391 0.432 -2.3501 0.8865 0.4182 41670TIP3 OH281583 9.461 4.741 11.937 -0.0811 0.5486 -0.3444 41670TIP3 H181584 9.378 4.777 11.967 -0.8164 0.6025 -2.2693 41670TIP3 H281585 9.439 4.655 11.902 0.8904 0.0529 0.2285 41671TIP3 OH281586 1.605 11.717 4.008 0.2591 0.0979 -0.5378 41671TIP3 H181587 1.550 11.650 3.968 -1.4075 1.2975 -0.3737 41671TIP3 H281588 1.622 11.685 4.096 -2.5291 0.8659 0.3898 41672TIP3 OH281589 2.256 5.712 12.228 0.1926 0.3773 -0.1513 41672TIP3 H181590 2.228 5.768 12.300 0.2762 0.6821 -0.3538 41672TIP3 H281591 2.349 5.699 12.244 0.8628 2.6570 -1.6401 41673TIP3 OH281592 11.755 8.149 2.076 0.5529 0.0745 0.0174 41673TIP3 H181593 11.712 8.180 2.156 -0.3839 0.4565 -0.6205 41673TIP3 H281594 11.790 8.064 2.100 -0.8072 -0.3837 0.4918 41674TIP3 OH281595 9.347 3.064 12.793 0.0971 0.1127 0.5389 41674TIP3 H181596 9.276 3.068 12.730 1.0107 0.7210 -0.4810 41674TIP3 H281597 9.426 3.082 12.742 1.3876 -3.4449 1.0268 41675TIP3 OH281598 9.800 10.804 10.570 0.2704 -0.5456 0.1159 41675TIP3 H181599 9.790 10.812 10.475 -1.0172 1.3367 0.3570 41675TIP3 H281600 9.829 10.714 10.583 1.0510 -0.6897 -2.0895 41676TIP3 OH281601 3.501 8.139 11.095 0.7527 -0.0550 0.7726 41676TIP3 H181602 3.504 8.185 11.011 0.6270 -0.6318 0.4433 41676TIP3 H281603 3.538 8.052 11.076 -0.9534 -0.8504 0.8815 41677TIP3 OH281604 2.102 7.024 12.942 -0.0942 -0.0569 -0.3094 41677TIP3 H181605 2.099 7.106 12.894 -1.8973 0.6662 0.9251 41677TIP3 H281606 2.055 6.962 12.887 0.5851 -0.0782 -0.8804 41678TIP3 OH281607 9.877 11.512 1.224 -0.2285 -0.0927 0.4095 41678TIP3 H181608 9.886 11.579 1.292 -2.6154 1.2884 -0.5141 41678TIP3 H281609 9.926 11.547 1.149 1.1021 -0.8769 0.8953 41679TIP3 OH281610 3.267 7.095 12.388 0.1834 0.5568 -0.1503 41679TIP3 H181611 3.209 7.162 12.424 1.0564 1.4285 -0.3168 41679TIP3 H281612 3.230 7.074 12.303 1.3835 2.8939 -1.3564 41680TIP3 OH281613 8.004 9.612 10.425 0.1080 0.4030 -0.4239 41680TIP3 H181614 7.998 9.703 10.395 1.6498 1.0732 1.0648 41680TIP3 H281615 8.054 9.618 10.507 -1.9072 -1.5227 1.0559 41681TIP3 OH281616 2.589 0.543 1.729 -0.4211 0.0556 0.4444 41681TIP3 H181617 2.540 0.612 1.685 -2.0000 -0.1092 1.7970 41681TIP3 H281618 2.606 0.477 1.662 -1.2737 0.5639 -0.2840 41682TIP3 OH281619 4.405 5.059 1.357 -0.2444 -0.0146 0.2338 41682TIP3 H181620 4.376 5.142 1.320 -0.9988 -0.2615 0.2704 41682TIP3 H281621 4.495 5.049 1.325 -0.4831 0.3431 -0.5677 41683TIP3 OH281622 0.997 1.929 1.446 -0.0762 -0.7161 -0.9627 41683TIP3 H181623 0.968 1.845 1.412 1.2713 -1.4729 -0.2939 41683TIP3 H281624 1.071 1.954 1.391 -0.3413 -0.0448 -1.0338 41684TIP3 OH281625 9.793 1.046 2.712 0.2237 -0.4040 -0.1305 41684TIP3 H181626 9.867 1.082 2.762 0.8023 0.2276 -1.3990 41684TIP3 H281627 9.734 1.121 2.700 -0.8321 -0.9936 1.2014 41685TIP3 OH281628 0.657 10.749 0.190 0.0216 -0.3711 -0.1914 41685TIP3 H181629 0.644 10.705 0.106 0.3531 2.4325 -1.8439 41685TIP3 H281630 0.571 10.784 0.212 0.0624 -0.5944 0.3204 41686TIP3 OH281631 6.347 11.401 0.259 -0.5766 -0.1471 -0.3224 41686TIP3 H181632 6.351 11.463 0.332 -0.1209 -0.0176 -0.4581 41686TIP3 H281633 6.437 11.395 0.227 -0.8124 -0.0276 -1.0250 41687TIP3 OH281634 1.956 7.704 9.951 0.1200 0.6811 0.2296 41687TIP3 H181635 1.897 7.640 9.910 0.2275 1.5184 -1.3432 41687TIP3 H281636 2.005 7.654 10.016 -0.7539 -0.5244 0.0015 41688TIP3 OH281637 6.846 7.716 9.611 -0.0497 0.3764 0.4718 41688TIP3 H181638 6.893 7.783 9.662 0.4588 -0.7559 1.5307 41688TIP3 H281639 6.915 7.665 9.569 -0.4076 -0.0110 0.3516 41689TIP3 OH281640 11.724 1.820 4.532 -0.2369 -0.6346 0.1987 41689TIP3 H181641 11.784 1.847 4.462 -0.0189 -1.8640 -0.1003 41689TIP3 H281642 11.704 1.901 4.579 -1.3840 0.4741 -2.0418 41690TIP3 OH281643 5.082 4.376 1.359 0.2234 0.3509 0.7511 41690TIP3 H181644 5.037 4.297 1.389 1.1541 -0.6979 -0.4940 41690TIP3 H281645 5.013 4.442 1.351 -1.0316 -1.0398 -0.5545 41691TIP3 OH281646 0.374 6.159 4.545 0.1109 0.0868 -0.4425 41691TIP3 H181647 0.386 6.244 4.503 1.2147 -0.0536 -0.4310 41691TIP3 H281648 0.442 6.103 4.508 -0.3659 -0.6916 -0.1741 41692TIP3 OH281649 2.201 11.083 9.293 -0.1410 -0.4019 -0.1817 41692TIP3 H181650 2.218 11.107 9.202 0.2263 -0.3239 -0.0940 41692TIP3 H281651 2.285 11.051 9.326 -0.0902 0.2369 0.3321 41693TIP3 OH281652 4.385 2.861 12.155 -0.0827 0.6653 -0.2355 41693TIP3 H181653 4.400 2.867 12.249 0.7246 0.7350 -0.3690 41693TIP3 H281654 4.457 2.808 12.121 2.1313 4.0638 -1.3983 41694TIP3 OH281655 5.326 0.090 4.179 0.3465 -0.4506 0.1411 41694TIP3 H181656 5.313 0.024 4.248 -2.0393 -0.5202 -0.2921 41694TIP3 H281657 5.390 0.050 4.119 0.7117 -1.3541 1.1043 41695TIP3 OH281658 2.821 3.520 4.120 0.2171 0.6715 0.4506 41695TIP3 H181659 2.803 3.572 4.198 -1.7644 -2.6765 2.4813 41695TIP3 H281660 2.888 3.457 4.147 1.2703 0.9384 -1.3570 41696TIP3 OH281661 3.169 2.761 9.477 0.0267 -0.0080 -0.2649 41696TIP3 H181662 3.230 2.828 9.446 0.3905 -1.0615 -1.9118 41696TIP3 H281663 3.214 2.678 9.462 -1.3034 -0.7457 -0.3345 41697TIP3 OH281664 7.579 2.308 1.772 -0.0606 0.1752 0.5354 41697TIP3 H181665 7.563 2.232 1.829 -3.4251 -0.3623 -0.8979 41697TIP3 H281666 7.630 2.272 1.699 0.3199 -0.1776 0.9659 41698TIP3 OH281667 4.935 7.894 4.226 -0.3862 0.3259 -0.2940 41698TIP3 H181668 4.965 7.953 4.296 -1.1354 -2.0371 2.2098 41698TIP3 H281669 4.849 7.928 4.201 -1.7631 -0.6380 2.5826 41699TIP3 OH281670 5.536 9.439 3.925 -0.3863 -0.6045 -0.3407 41699TIP3 H181671 5.621 9.448 3.882 -0.7634 1.7734 -0.7345 41699TIP3 H281672 5.476 9.488 3.870 -0.9420 2.4460 2.6326 41700TIP3 OH281673 11.812 3.505 1.779 0.0682 0.1447 0.5750 41700TIP3 H181674 11.733 3.459 1.806 -0.3529 0.4083 -0.2042 41700TIP3 H281675 11.827 3.569 1.849 -1.5482 1.4612 -0.2098 41701TIP3 OH281676 9.288 10.416 2.696 1.0105 -0.5709 0.4849 41701TIP3 H181677 9.223 10.439 2.763 0.6427 1.6224 -0.5266 41701TIP3 H281678 9.243 10.433 2.613 3.0343 1.8028 -0.2633 41702TIP3 OH281679 2.230 11.302 10.493 0.0756 -0.0290 -0.0238 41702TIP3 H181680 2.267 11.388 10.474 1.3168 -0.7452 -1.0055 41702TIP3 H281681 2.214 11.304 10.588 1.0059 0.9474 0.1449 41703TIP3 OH281682 4.121 2.575 10.526 0.0563 -0.2869 0.6391 41703TIP3 H181683 4.121 2.623 10.609 -2.7038 1.2865 -0.1461 41703TIP3 H281684 4.211 2.582 10.494 0.5614 1.2891 2.2666 41704TIP3 OH281685 10.551 5.909 8.791 -0.2583 0.0670 0.1587 41704TIP3 H181686 10.582 5.999 8.803 0.5308 -0.2948 0.9577 41704TIP3 H281687 10.608 5.856 8.847 1.1062 -1.2754 -2.3177 41705TIP3 OH281688 11.510 10.561 11.069 -0.4827 0.2785 -0.3734 41705TIP3 H181689 11.442 10.554 11.002 -0.4817 -1.0874 -0.2592 41705TIP3 H281690 11.554 10.644 11.051 -1.8406 0.9329 -0.7645 41706TIP3 OH281691 9.865 11.225 10.450 0.0477 -0.0745 0.2522 41706TIP3 H181692 9.793 11.164 10.434 0.4892 -1.0298 1.7372 41706TIP3 H281693 9.829 11.290 10.509 0.7117 -1.3227 2.1294 41707TIP3 OH281694 4.121 1.577 2.907 -0.0640 -0.7501 -0.2090 41707TIP3 H181695 4.066 1.505 2.936 1.1138 -1.1626 1.1035 41707TIP3 H281696 4.062 1.635 2.859 -2.0587 -0.2427 2.6527 41708TIP3 OH281697 4.919 7.705 0.453 -0.2575 0.0213 -0.4052 41708TIP3 H181698 4.973 7.720 0.376 -0.0609 -2.4650 -0.8184 41708TIP3 H281699 4.832 7.684 0.418 -0.6401 0.6492 0.1355 41709TIP3 OH281700 3.309 3.889 9.504 -0.4722 0.1452 0.1798 41709TIP3 H181701 3.323 3.983 9.495 3.3518 -0.1091 1.5665 41709TIP3 H281702 3.306 3.874 9.599 0.9388 -1.2756 0.0436 41710TIP3 OH281703 7.000 3.378 10.859 -0.1873 0.3128 0.4351 41710TIP3 H181704 7.053 3.411 10.786 -0.5863 0.9322 0.4202 41710TIP3 H281705 7.026 3.431 10.934 -0.1568 0.0257 0.6320 41711TIP3 OH281706 0.480 0.117 9.585 -0.0945 -0.0940 0.2322 41711TIP3 H181707 0.565 0.088 9.619 -0.1992 -0.2598 0.3542 41711TIP3 H281708 0.437 0.036 9.557 0.2715 0.0965 -0.9371 41712TIP3 OH281709 10.448 5.541 1.839 0.3701 -0.6483 0.4091 41712TIP3 H181710 10.499 5.470 1.800 1.2341 -0.7502 1.6459 41712TIP3 H281711 10.496 5.620 1.817 -0.3104 -0.4745 -0.5208 41713TIP3 OH281712 1.963 3.598 10.499 0.5815 -0.5044 -0.6483 41713TIP3 H181713 1.951 3.528 10.434 0.0212 -0.5417 -0.5036 41713TIP3 H281714 1.883 3.596 10.551 0.9900 -0.4108 -0.0118 41714TIP3 OH281715 8.734 4.854 4.228 -0.1436 0.7202 -0.1083 41714TIP3 H181716 8.701 4.943 4.241 -2.2834 0.2278 -1.6031 41714TIP3 H281717 8.730 4.814 4.315 -3.8118 0.7044 -0.0951 41715TIP3 OH281718 0.919 1.631 8.473 -0.4322 0.1968 -0.5360 41715TIP3 H181719 0.941 1.674 8.556 -0.9330 -0.5362 -0.0005 41715TIP3 H281720 0.980 1.558 8.467 -0.0375 0.5622 -1.0994 41716TIP3 OH281721 6.087 1.899 1.571 0.3612 0.0665 0.2863 41716TIP3 H181722 6.029 1.975 1.576 1.1051 0.6289 0.5136 41716TIP3 H281723 6.080 1.868 1.481 2.2478 2.1692 -0.6658 41717TIP3 OH281724 3.053 3.201 1.049 -0.0862 -0.0062 0.3214 41717TIP3 H181725 3.098 3.117 1.048 -0.7060 -0.3715 1.5405 41717TIP3 H281726 2.960 3.179 1.038 -0.5807 0.2487 3.2866 41718TIP3 OH281727 8.959 7.500 12.891 -0.9047 -0.1478 0.4332 41718TIP3 H181728 8.977 7.410 12.919 1.6295 0.2267 0.3032 41718TIP3 H281729 9.038 7.526 12.843 -1.3900 2.2696 0.8098 41719TIP3 OH281730 6.641 11.750 8.733 -0.3514 -0.1987 -0.0426 41719TIP3 H181731 6.568 11.791 8.687 -1.6771 -0.1623 1.9631 41719TIP3 H281732 6.678 11.820 8.787 0.7458 -0.3961 -0.5036 41720TIP3 OH281733 9.437 0.941 11.009 -0.2081 0.3022 0.1432 41720TIP3 H181734 9.488 0.971 11.084 -0.7141 -1.0231 1.0601 41720TIP3 H281735 9.385 0.868 11.043 -1.2582 0.3605 -1.2415 41721TIP3 OH281736 9.940 9.490 11.165 -0.7716 0.5339 0.4712 41721TIP3 H181737 10.008 9.424 11.180 0.6601 2.2758 2.2289 41721TIP3 H281738 9.870 9.466 11.226 -0.4166 0.4102 0.8383 41722TIP3 OH281739 4.477 6.215 12.896 -0.3821 0.2075 0.1319 41722TIP3 H181740 4.502 6.136 12.847 1.0123 0.4779 0.3782 41722TIP3 H281741 4.544 6.224 12.963 -0.1602 1.9423 -0.2675 41723TIP3 OH281742 6.679 10.414 10.273 0.6612 -0.1109 0.3485 41723TIP3 H181743 6.624 10.366 10.212 -0.4208 -0.6077 1.6540 41723TIP3 H281744 6.619 10.471 10.320 1.6660 1.2277 0.0531 41724TIP3 OH281745 3.142 0.131 12.720 -0.6250 0.2253 -0.0197 41724TIP3 H181746 3.102 0.048 12.747 1.1162 0.0325 2.2215 41724TIP3 H281747 3.212 0.146 12.783 -1.1906 3.6682 -0.0293 41725TIP3 OH281748 0.146 3.966 2.667 -0.1002 -0.3170 -0.4501 41725TIP3 H181749 0.217 4.011 2.620 1.9189 -2.2479 0.6196 41725TIP3 H281750 0.162 3.873 2.652 -0.9119 -0.8952 1.9469 41726TIP3 OH281751 2.745 3.700 0.833 0.3837 0.2768 0.0140 41726TIP3 H181752 2.719 3.695 0.925 -1.4722 2.6600 -0.2802 41726TIP3 H281753 2.677 3.652 0.786 0.1997 0.8020 -0.2614 41727TIP3 OH281754 5.855 4.897 1.472 0.2766 0.0425 -0.3907 41727TIP3 H181755 5.924 4.842 1.510 -0.3702 -0.8116 -0.4261 41727TIP3 H281756 5.808 4.931 1.548 0.8844 0.8455 -0.3573 41728TIP3 OH281757 3.947 7.267 11.885 -0.1968 -0.2092 0.9320 41728TIP3 H181758 3.947 7.359 11.857 -1.5510 0.0414 1.6904 41728TIP3 H281759 3.875 7.227 11.836 0.6119 -0.9865 0.3265 41729TIP3 OH281760 0.637 7.949 10.526 0.6159 0.6682 0.1983 41729TIP3 H181761 0.574 7.917 10.461 -0.3493 0.1959 1.3232 41729TIP3 H281762 0.585 8.002 10.586 0.7421 -1.6262 2.5090 41730TIP3 OH281763 0.063 2.135 1.251 0.0370 -0.4908 0.5098 41730TIP3 H181764 0.112 2.132 1.333 1.0515 -0.2479 -0.0570 41730TIP3 H281765 -0.015 2.082 1.267 -0.4637 0.6367 2.0392 41731TIP3 OH281766 8.127 0.544 2.162 0.1035 -0.0464 -0.1968 41731TIP3 H181767 8.084 0.614 2.212 -0.0895 -0.8995 0.8826 41731TIP3 H281768 8.065 0.523 2.092 -0.8569 -0.5943 0.7648 41732TIP3 OH281769 8.133 11.184 4.747 0.1294 0.5038 0.2525 41732TIP3 H181770 8.057 11.181 4.805 -0.1324 -1.9307 -0.0967 41732TIP3 H281771 8.142 11.094 4.714 1.8702 1.2040 -1.4072 41733TIP3 OH281772 2.802 0.974 2.758 0.3837 0.1452 -0.8935 41733TIP3 H181773 2.833 1.054 2.800 -2.4501 -0.3225 2.5741 41733TIP3 H281774 2.871 0.910 2.774 0.4264 0.6267 1.1673 41734TIP3 OH281775 0.091 2.544 11.038 0.4063 -0.6428 0.0300 41734TIP3 H181776 0.140 2.626 11.052 -1.1541 0.2031 0.8504 41734TIP3 H281777 0.004 2.562 11.075 -0.3335 -2.2992 -0.8180 41735TIP3 OH281778 4.630 10.499 2.352 -0.0637 -0.2488 -0.0807 41735TIP3 H181779 4.673 10.427 2.398 0.8724 0.1304 -0.3462 41735TIP3 H281780 4.560 10.527 2.412 0.6977 -0.2166 0.8136 41736TIP3 OH281781 6.017 10.410 1.027 -0.0464 -0.2386 0.3739 41736TIP3 H181782 5.968 10.330 1.011 -0.1118 -0.0872 -0.1801 41736TIP3 H281783 5.951 10.476 1.046 -0.0411 -0.1081 -0.0600 41737TIP3 OH281784 1.459 8.255 12.954 -0.1534 -0.0709 -0.5987 41737TIP3 H181785 1.477 8.191 13.023 -1.2397 -2.0826 -2.0662 41737TIP3 H281786 1.544 8.298 12.939 0.8953 -1.8764 -0.2084 41738TIP3 OH281787 6.486 4.990 9.331 -0.1942 0.2836 -0.2712 41738TIP3 H181788 6.403 5.035 9.315 1.0210 2.2018 -1.7296 41738TIP3 H281789 6.525 5.037 9.405 0.7928 1.3007 -1.3857 41739TIP3 OH281790 10.241 5.098 3.696 0.2489 0.3159 -0.3037 41739TIP3 H181791 10.246 5.084 3.791 1.9941 0.1238 -0.4009 41739TIP3 H281792 10.148 5.085 3.675 -0.7644 3.1747 1.7799 41740TIP3 OH281793 11.028 8.622 0.593 0.5174 -0.5382 -0.5578 41740TIP3 H181794 11.024 8.716 0.577 1.0933 -0.6331 -1.3061 41740TIP3 H281795 10.937 8.593 0.589 0.3517 -0.0370 -0.4703 41741TIP3 OH281796 0.785 9.632 4.752 -0.1165 0.0544 0.2069 41741TIP3 H181797 0.692 9.640 4.731 0.3621 1.0373 -1.8471 41741TIP3 H281798 0.819 9.721 4.743 0.9454 -0.2009 1.4197 41742TIP3 OH281799 5.448 4.430 1.854 0.7441 0.3465 0.7281 41742TIP3 H181800 5.363 4.385 1.854 0.0336 1.6031 -0.2087 41742TIP3 H281801 5.474 4.433 1.946 -1.0707 1.4021 1.2658 41743TIP3 OH281802 4.849 1.085 12.981 0.3499 0.1971 -0.2207 41743TIP3 H181803 4.902 1.077 13.061 -0.8804 -0.5307 0.5600 41743TIP3 H281804 4.831 1.179 12.974 3.1962 0.7667 -1.5464 41744TIP3 OH281805 1.336 10.455 12.403 0.2415 -0.4326 0.2449 41744TIP3 H181806 1.381 10.466 12.487 1.2165 0.6303 -0.3907 41744TIP3 H281807 1.275 10.529 12.399 -1.2986 -1.6128 0.8965 41745TIP3 OH281808 6.585 3.318 0.358 -0.4513 -0.2378 0.0175 41745TIP3 H181809 6.525 3.271 0.299 -2.7929 1.0987 1.2045 41745TIP3 H281810 6.541 3.315 0.443 1.4143 0.4602 1.0462 41746TIP3 OH281811 6.179 11.219 12.217 0.1273 0.1926 0.1179 41746TIP3 H181812 6.151 11.173 12.138 0.8635 -0.6209 0.3031 41746TIP3 H281813 6.171 11.153 12.287 0.5026 0.5707 0.5235 41747TIP3 OH281814 2.794 11.242 2.777 -0.1251 0.3149 -0.6033 41747TIP3 H181815 2.716 11.296 2.776 -0.5696 -0.2958 0.0799 41747TIP3 H281816 2.782 11.181 2.704 -1.0500 -0.7943 0.4242 41748TIP3 OH281817 2.355 0.019 10.082 -0.1794 -0.5334 0.3991 41748TIP3 H181818 2.284 0.053 10.136 -1.2687 -1.9499 -0.0625 41748TIP3 H281819 2.379 0.092 10.025 -0.2645 0.4083 1.5367 41749TIP3 OH281820 10.698 0.246 2.831 -0.4442 0.3517 -0.5229 41749TIP3 H181821 10.785 0.269 2.863 -0.7493 -0.7307 1.2151 41749TIP3 H281822 10.641 0.315 2.863 -0.5109 0.0649 -0.0141 41750TIP3 OH281823 4.350 7.385 0.726 0.2427 -0.5542 -0.3711 41750TIP3 H181824 4.266 7.391 0.770 0.6048 -2.5053 0.7046 41750TIP3 H281825 4.329 7.358 0.636 -0.2724 -0.8783 -0.1517 41751TIP3 OH281826 6.060 2.354 1.133 0.2066 0.3359 0.3390 41751TIP3 H181827 6.007 2.350 1.053 0.1957 1.6422 0.2564 41751TIP3 H281828 5.999 2.383 1.201 -0.0063 -1.6256 1.0668 41752TIP3 OH281829 0.946 4.999 9.439 -0.0961 -0.2435 0.2127 41752TIP3 H181830 0.945 5.049 9.521 -0.5493 0.9267 -0.4740 41752TIP3 H281831 0.985 5.059 9.376 -1.6799 -0.3204 -0.8908 41753TIP3 OH281832 3.757 10.799 12.518 1.3970 -0.0859 -0.0804 41753TIP3 H181833 3.745 10.759 12.604 1.8898 -0.9439 -0.4033 41753TIP3 H281834 3.702 10.747 12.459 3.5350 -1.5918 -0.8614 41754TIP3 OH281835 5.723 7.068 3.967 -0.1370 0.1412 -0.1325 41754TIP3 H181836 5.693 7.137 4.025 -2.0421 -0.3566 -0.4417 41754TIP3 H281837 5.711 6.987 4.016 0.7675 -0.0931 -0.2704 41755TIP3 OH281838 3.600 6.603 12.153 0.3846 0.2810 -0.6404 41755TIP3 H181839 3.634 6.657 12.224 1.0630 -1.9719 0.8606 41755TIP3 H281840 3.653 6.524 12.155 1.0619 0.4611 -4.3384 41756TIP3 OH281841 3.494 1.468 9.270 0.7616 -0.3354 0.0170 41756TIP3 H181842 3.544 1.389 9.291 -0.8513 -1.9056 -1.6110 41756TIP3 H281843 3.404 1.447 9.296 0.3818 1.1842 0.0249 41757TIP3 OH281844 10.547 8.012 10.014 -0.1031 0.5449 -0.2142 41757TIP3 H181845 10.575 8.005 10.105 0.3828 -0.2736 -0.4183 41757TIP3 H281846 10.477 7.948 10.005 1.0046 -0.6511 -0.8279 41758TIP3 OH281847 8.407 5.834 10.998 -0.5726 0.7863 0.5724 41758TIP3 H181848 8.420 5.786 10.916 1.3491 1.9809 0.1194 41758TIP3 H281849 8.449 5.919 10.984 -0.8371 1.3039 2.5430 41759TIP3 OH281850 0.028 5.026 0.474 -0.0457 -0.2373 -0.1233 41759TIP3 H181851 0.041 5.048 0.566 -2.5805 1.7758 -0.1600 41759TIP3 H281852 -0.060 4.988 0.469 0.0271 -0.3029 -1.7273 41760TIP3 OH281853 4.561 4.807 12.613 -0.5380 -0.1997 -0.0886 41760TIP3 H181854 4.649 4.786 12.581 -0.8108 -2.0195 0.2195 41760TIP3 H281855 4.513 4.834 12.535 0.3614 1.1454 -0.2069 41761TIP3 OH281856 8.933 9.887 0.298 0.6429 0.3158 -0.7980 41761TIP3 H181857 8.944 9.898 0.393 1.5210 0.9373 -0.9510 41761TIP3 H281858 8.857 9.941 0.276 0.0973 -0.2662 -0.3782 41762TIP3 OH281859 8.624 7.899 3.403 0.0240 -0.6751 -0.2569 41762TIP3 H181860 8.570 7.868 3.330 0.2428 -0.9917 -0.2884 41762TIP3 H281861 8.562 7.915 3.474 0.0969 -3.4521 0.5409 41763TIP3 OH281862 2.227 0.320 10.623 -0.2245 -0.3182 0.1305 41763TIP3 H181863 2.184 0.273 10.694 0.8869 -1.5561 0.0164 41763TIP3 H281864 2.315 0.282 10.619 -0.1475 -0.0116 -1.6808 41764TIP3 OH281865 1.970 5.048 2.163 -0.2825 -0.1711 -0.3674 41764TIP3 H181866 1.885 5.070 2.201 -0.2396 1.7014 -1.2665 41764TIP3 H281867 1.980 4.954 2.181 -1.4908 0.0294 1.7555 41765TIP3 OH281868 5.471 5.579 11.739 -0.3630 0.6858 0.6687 41765TIP3 H181869 5.453 5.495 11.697 0.6731 1.0949 -0.6636 41765TIP3 H281870 5.558 5.568 11.779 0.5717 1.6099 -0.9893 41766TIP3 OH281871 3.732 10.165 9.904 -0.7579 -0.3600 0.0496 41766TIP3 H181872 3.813 10.194 9.946 -1.6138 0.1095 1.4386 41766TIP3 H281873 3.732 10.209 9.819 0.6805 -0.7823 -0.1861 41767TIP3 OH281874 1.428 6.865 12.248 -0.1962 -0.2912 -0.6813 41767TIP3 H181875 1.467 6.907 12.325 -1.4865 -1.6328 0.7804 41767TIP3 H281876 1.369 6.930 12.212 -1.1652 -0.3115 0.7619 41768TIP3 OH281877 4.266 8.608 4.200 0.2392 0.1690 -0.5245 41768TIP3 H181878 4.336 8.615 4.265 0.0192 -0.4239 -0.2179 41768TIP3 H281879 4.266 8.693 4.156 1.4423 0.0294 -0.8324 41769TIP3 OH281880 7.365 1.848 10.971 0.6545 0.2928 0.4617 41769TIP3 H181881 7.394 1.937 10.989 1.3515 0.2586 -0.3975 41769TIP3 H281882 7.297 1.857 10.904 0.1203 0.2277 0.9847 41770TIP3 OH281883 8.248 8.886 1.570 -0.6491 -0.3513 0.0620 41770TIP3 H181884 8.236 8.866 1.662 -1.1210 -1.9426 -0.3147 41770TIP3 H281885 8.234 8.981 1.564 -1.2225 -0.3194 1.5133 41771TIP3 OH281886 11.020 2.018 10.216 -0.0977 0.0007 -0.1410 41771TIP3 H181887 11.087 2.024 10.284 0.5332 -0.7276 -0.6831 41771TIP3 H281888 11.016 1.924 10.194 0.6643 0.3662 -2.0294 41772TIP3 OH281889 0.501 2.161 2.244 -0.0563 -0.6911 0.0084 41772TIP3 H181890 0.474 2.135 2.332 1.0137 0.4800 0.7128 41772TIP3 H281891 0.543 2.083 2.208 2.4531 -0.3012 1.8075 41773TIP3 OH281892 8.089 7.625 9.151 0.0869 0.2815 0.0238 41773TIP3 H181893 8.045 7.697 9.196 0.0677 0.9122 -0.9833 41773TIP3 H281894 8.051 7.546 9.190 0.0592 0.8038 1.0929 41774TIP3 OH281895 11.341 11.215 3.382 0.2784 0.3183 -0.6009 41774TIP3 H181896 11.320 11.305 3.358 0.5518 0.1207 -1.6010 41774TIP3 H281897 11.399 11.184 3.313 -0.2116 -0.7918 -0.5386 41775TIP3 OH281898 8.555 1.492 12.006 -0.1974 -0.3223 -0.0089 41775TIP3 H181899 8.639 1.459 11.973 -0.5357 -0.1971 -1.0233 41775TIP3 H281900 8.577 1.575 12.049 0.0461 0.4066 -1.4555 41776TIP3 OH281901 0.537 2.797 9.328 -0.5395 -0.7270 -0.1923 41776TIP3 H181902 0.510 2.857 9.398 1.6761 -1.1982 1.1548 41776TIP3 H281903 0.537 2.852 9.250 -1.6128 0.2101 0.4198 41777TIP3 OH281904 5.057 8.935 9.754 -0.1186 -0.0259 -0.1561 41777TIP3 H181905 5.058 8.844 9.723 0.1620 -0.4946 1.1388 41777TIP3 H281906 5.073 8.927 9.848 -1.5955 1.2701 0.2356 41778TIP3 OH281907 0.170 1.294 2.932 -0.2943 0.2243 -0.4489 41778TIP3 H181908 0.115 1.266 2.858 -1.5095 -1.5459 1.0461 41778TIP3 H281909 0.133 1.250 3.008 2.9789 -0.8020 0.7409 41779TIP3 OH281910 4.407 3.758 1.407 -0.0743 -0.1045 -0.0013 41779TIP3 H181911 4.463 3.811 1.464 0.1144 -0.3007 -0.0011 41779TIP3 H281912 4.364 3.821 1.349 -0.6765 0.1549 0.7048 41780TIP3 OH281913 4.715 11.534 11.970 0.3198 0.2142 0.2978 41780TIP3 H181914 4.623 11.514 11.950 0.9456 0.2140 -3.1918 41780TIP3 H281915 4.712 11.610 12.028 -1.8891 1.2153 -1.0248 41781TIP3 OH281916 11.522 4.444 10.741 0.0029 0.0885 -0.5392 41781TIP3 H181917 11.615 4.463 10.746 -0.2156 0.9712 0.4512 41781TIP3 H281918 11.492 4.444 10.832 -1.2805 1.5335 -0.9162 41782TIP3 OH281919 2.067 4.538 5.352 0.1038 0.4745 -0.4182 41782TIP3 H181920 1.990 4.500 5.310 0.6036 0.3326 -1.2200 41782TIP3 H281921 2.141 4.490 5.316 0.6223 1.0947 -0.2049 41783TIP3 OH281922 5.188 6.205 0.301 -0.1983 -1.0303 0.1599 41783TIP3 H181923 5.255 6.175 0.362 1.2909 2.3428 0.4174 41783TIP3 H281924 5.234 6.213 0.217 -1.2813 -2.1756 -0.5654 41784TIP3 OH281925 4.604 4.376 11.669 0.5604 0.4641 0.2957 41784TIP3 H181926 4.596 4.471 11.667 1.9421 0.5827 -0.4062 41784TIP3 H281927 4.670 4.356 11.603 -0.6328 -1.0872 -0.5048 41785TIP3 OH281928 7.769 4.200 4.085 0.1087 -0.2360 0.5224 41785TIP3 H181929 7.853 4.245 4.072 0.2309 -0.1345 1.6145 41785TIP3 H281930 7.785 4.139 4.157 -0.4433 -1.0583 -0.0294 41786TIP3 OH281931 4.722 10.856 12.276 -0.2886 0.5783 -0.0121 41786TIP3 H181932 4.675 10.818 12.202 -3.0159 -2.7662 3.0866 41786TIP3 H281933 4.658 10.915 12.317 -0.0146 -0.0785 1.4262 41787TIP3 OH281934 6.210 9.450 2.573 -0.3614 0.4630 0.3366 41787TIP3 H181935 6.220 9.407 2.658 -0.7292 -0.8522 -0.2644 41787TIP3 H281936 6.118 9.477 2.571 -0.4295 0.2287 0.2434 41788TIP3 OH281937 7.518 2.194 0.540 0.1112 0.2738 -0.0153 41788TIP3 H181938 7.509 2.269 0.480 -0.4231 -0.8429 -1.3878 41788TIP3 H281939 7.577 2.225 0.608 -0.3573 2.0573 -0.3663 41789TIP3 OH281940 9.429 6.835 11.256 0.5096 0.5195 0.0446 41789TIP3 H181941 9.517 6.829 11.219 0.2997 0.7830 -0.5181 41789TIP3 H281942 9.412 6.749 11.294 0.2442 -0.1914 -1.6077 41790TIP3 OH281943 1.149 10.763 10.617 -0.1274 -0.3106 -0.0163 41790TIP3 H181944 1.087 10.784 10.547 2.3390 1.6579 -1.8149 41790TIP3 H281945 1.212 10.704 10.575 -0.2676 -1.6139 1.5196 41791TIP3 OH281946 4.132 5.028 1.678 0.5038 0.1846 0.3368 41791TIP3 H181947 4.205 5.082 1.649 1.4083 -0.4569 1.3614 41791TIP3 H281948 4.144 4.944 1.633 0.3277 0.1113 0.4241 41792TIP3 OH281949 2.246 10.156 4.123 -0.0858 -0.2832 0.6258 41792TIP3 H181950 2.321 10.213 4.108 -1.0820 0.5815 -1.4898 41792TIP3 H281951 2.264 10.078 4.070 -1.5802 0.8479 -1.6926 41793TIP3 OH281952 4.064 5.896 0.866 -0.2961 0.1621 0.1143 41793TIP3 H181953 4.159 5.906 0.859 -0.3395 -0.3638 -2.3179 41793TIP3 H281954 4.051 5.834 0.937 1.1004 1.0618 1.2048 41794TIP3 OH281955 9.272 10.545 10.149 0.1063 0.3759 -0.5104 41794TIP3 H181956 9.222 10.624 10.169 1.3604 0.9405 0.5306 41794TIP3 H281957 9.326 10.570 10.073 0.8504 0.6969 0.1107 41795TIP3 OH281958 11.421 3.285 0.560 0.0459 0.8910 0.2250 41795TIP3 H181959 11.413 3.380 0.548 0.6876 1.2212 1.9958 41795TIP3 H281960 11.331 3.255 0.575 -0.1505 1.2206 -0.2763 41796TIP3 OH281961 2.561 8.470 12.772 0.1132 0.3423 -0.0922 41796TIP3 H181962 2.640 8.440 12.819 -0.7231 -0.3832 0.8940 41796TIP3 H281963 2.497 8.401 12.788 -1.1217 1.5335 0.1820 41797TIP3 OH281964 10.242 6.945 12.407 0.2123 0.9256 0.9946 41797TIP3 H181965 10.270 6.903 12.326 -1.3243 0.3784 0.7059 41797TIP3 H281966 10.294 7.025 12.411 1.6803 0.0303 0.4711 41798TIP3 OH281967 5.102 10.449 9.466 -0.0888 0.1169 -0.1871 41798TIP3 H181968 5.190 10.412 9.464 0.3444 1.1537 -1.6328 41798TIP3 H281969 5.096 10.491 9.552 0.4962 -0.7101 0.2671 41799TIP3 OH281970 10.477 1.128 12.477 0.6512 0.0958 0.0252 41799TIP3 H181971 10.426 1.185 12.534 1.8161 0.7627 0.4363 41799TIP3 H281972 10.522 1.188 12.417 -0.8113 -0.6043 -1.8640 41800TIP3 OH281973 1.616 5.907 8.767 -0.3216 0.0366 0.5371 41800TIP3 H181974 1.605 5.895 8.861 -0.5723 1.6675 0.7384 41800TIP3 H281975 1.687 5.970 8.758 1.1510 -1.6795 -0.4630 41801TIP3 OH281976 1.609 10.318 12.569 -0.3393 0.4005 -0.7002 41801TIP3 H181977 1.549 10.249 12.542 -0.2695 0.1242 -0.1795 41801TIP3 H281978 1.552 10.388 12.601 -0.4332 -0.6425 1.7152 41802TIP3 OH281979 7.707 10.603 12.708 0.3771 -0.2741 0.2091 41802TIP3 H181980 7.711 10.686 12.661 -0.9305 -0.1469 0.2896 41802TIP3 H281981 7.751 10.541 12.650 0.8648 0.3545 -0.1083 41803TIP3 OH281982 2.758 9.901 0.926 0.0096 -0.1653 0.4855 41803TIP3 H181983 2.839 9.896 0.874 -0.3239 0.7305 -0.1395 41803TIP3 H281984 2.752 9.815 0.968 -1.0458 -2.0319 -3.0325 41804TIP3 OH281985 0.473 5.789 9.329 -0.5759 -0.9214 -0.5962 41804TIP3 H181986 0.489 5.850 9.256 -1.5743 0.8188 0.5560 41804TIP3 H281987 0.554 5.792 9.380 -1.2522 1.0429 0.4931 41805TIP3 OH281988 3.638 9.876 3.939 0.2573 0.1793 0.1995 41805TIP3 H181989 3.591 9.865 4.021 -0.0545 1.0032 0.1472 41805TIP3 H281990 3.727 9.844 3.957 0.6415 1.7760 1.3350 41806TIP3 OH281991 4.474 0.703 2.182 0.2795 -0.5610 0.1587 41806TIP3 H181992 4.479 0.777 2.243 1.6137 0.3896 -1.0351 41806TIP3 H281993 4.557 0.657 2.194 0.3707 -0.6093 -0.6138 41807TIP3 OH281994 9.919 5.609 2.061 0.0771 -0.3537 -0.6972 41807TIP3 H181995 9.935 5.703 2.069 -0.1277 -0.4212 0.7218 41807TIP3 H281996 9.992 5.576 2.009 -0.0355 0.6320 -1.5100 41808TIP3 OH281997 4.748 3.735 3.297 -0.0575 0.8177 0.6877 41808TIP3 H181998 4.710 3.822 3.304 -1.0082 0.4901 -0.0753 41808TIP3 H281999 4.766 3.708 3.387 -1.6562 1.0012 1.0816 41809TIP3 OH282000 2.498 8.518 12.073 0.2845 -0.5249 -0.2745 41809TIP3 H182001 2.516 8.599 12.025 -1.4784 -0.3187 -0.6554 41809TIP3 H282002 2.442 8.467 12.015 -1.0466 -0.7237 1.1057 41810TIP3 OH282003 2.391 5.512 12.462 -0.3753 -0.1637 0.4391 41810TIP3 H182004 2.424 5.571 12.394 -1.0948 2.5283 2.2957 41810TIP3 H282005 2.301 5.494 12.437 -1.0224 1.7965 1.2333 41811TIP3 OH282006 9.891 3.099 2.955 -0.3296 0.0122 -0.0273 41811TIP3 H182007 9.846 3.153 2.890 2.1567 0.1540 -1.8023 41811TIP3 H282008 9.930 3.028 2.904 0.9337 -0.4132 1.4465 41812TIP3 OH282009 8.629 5.178 2.975 -0.5025 0.1645 0.0262 41812TIP3 H182010 8.725 5.181 2.980 -0.5344 2.4244 4.0144 41812TIP3 H282011 8.605 5.263 2.938 -1.0026 -0.3138 -0.7648 41813TIP3 OH282012 7.390 7.188 11.008 -0.4727 0.3149 -0.4460 41813TIP3 H182013 7.320 7.123 11.012 -1.1519 0.8963 -2.2316 41813TIP3 H282014 7.467 7.137 10.983 -0.4234 -0.1832 0.6477 41814TIP3 OH282015 6.468 5.882 0.229 -0.3382 -0.3895 -0.7681 41814TIP3 H182016 6.415 5.803 0.227 1.9928 -2.1914 1.8566 41814TIP3 H282017 6.554 5.854 0.198 0.2278 1.4586 -1.0006 41815TIP3 OH282018 6.912 4.124 4.827 0.7402 -0.1901 -0.1639 41815TIP3 H182019 6.964 4.199 4.857 -0.6100 0.9565 -0.5790 41815TIP3 H282020 6.949 4.102 4.742 1.4499 -0.3172 0.1661 41816TIP3 OH282021 7.473 2.500 11.931 -0.6349 0.4958 0.3104 41816TIP3 H182022 7.410 2.569 11.909 -1.0254 -0.3435 -1.3211 41816TIP3 H282023 7.557 2.546 11.935 -0.6839 0.9414 -2.0591 41817TIP3 OH282024 3.998 2.502 11.098 -0.0972 -0.4461 -0.3509 41817TIP3 H182025 3.929 2.448 11.137 -0.5544 1.2503 1.3448 41817TIP3 H282026 3.965 2.524 11.011 -2.0438 0.7826 0.6133 41818TIP3 OH282027 6.128 1.762 3.153 0.3965 -0.0184 0.1383 41818TIP3 H182028 6.167 1.767 3.241 0.2778 -1.9698 0.3485 41818TIP3 H282029 6.196 1.721 3.099 -0.3163 -0.8399 -0.1536 41819TIP3 OH282030 10.343 8.803 12.073 0.5331 0.3576 0.0608 41819TIP3 H182031 10.418 8.794 12.132 1.3415 -1.0933 -1.1413 41819TIP3 H282032 10.274 8.751 12.115 0.9373 -0.2444 -0.0239 41820TIP3 OH282033 7.979 2.293 10.088 0.0483 0.6200 0.2424 41820TIP3 H182034 8.003 2.324 10.001 -0.8359 -0.3247 -0.3688 41820TIP3 H282035 8.062 2.286 10.135 0.7887 -0.7154 -1.1628 41821TIP3 OH282036 6.479 4.740 2.803 -0.5558 0.1294 0.2230 41821TIP3 H182037 6.570 4.758 2.827 -0.0261 -2.0623 0.0786 41821TIP3 H282038 6.427 4.779 2.874 0.5565 0.4131 0.8982 41822TIP3 OH282039 2.485 2.606 1.166 0.2292 -0.2599 0.0292 41822TIP3 H182040 2.500 2.617 1.072 -3.1570 0.6396 -0.5360 41822TIP3 H282041 2.487 2.511 1.179 0.5752 -0.4062 -0.9714 41823TIP3 OH282042 9.999 2.504 4.036 -0.0979 -0.0769 0.1623 41823TIP3 H182043 10.073 2.529 4.091 1.7123 -0.4589 -1.9068 41823TIP3 H282044 10.007 2.409 4.028 0.2571 0.0561 -1.4260 41824TIP3 OH282045 7.549 11.368 12.665 -0.3175 0.0861 -0.1068 41824TIP3 H182046 7.474 11.348 12.609 -2.1783 0.5691 2.0582 41824TIP3 H282047 7.548 11.464 12.673 -0.0228 0.0363 0.6306 41825TIP3 OH282048 4.069 5.664 11.380 0.3467 0.4431 -0.4006 41825TIP3 H182049 4.121 5.731 11.336 2.4708 -1.5866 -1.1925 41825TIP3 H282050 4.093 5.582 11.337 -1.7510 -0.9474 0.8498 41826TIP3 OH282051 2.239 9.870 4.047 -0.0297 -0.1757 0.6279 41826TIP3 H182052 2.205 9.786 4.077 -1.0155 -1.0775 -2.6186 41826TIP3 H282053 2.327 9.851 4.014 0.4125 0.4488 1.4040 41827TIP3 OH282054 4.027 2.036 2.519 0.5262 -0.3951 0.2964 41827TIP3 H182055 3.941 2.000 2.542 0.0940 0.2572 -0.2505 41827TIP3 H282056 4.022 2.051 2.424 1.3053 -0.4979 0.2309 41828TIP3 OH282057 11.679 3.483 1.406 -0.0486 -0.3760 -0.1219 41828TIP3 H182058 11.714 3.395 1.391 2.0394 0.2633 0.5485 41828TIP3 H282059 11.743 3.541 1.364 0.2807 0.9172 2.0194 41829TIP3 OH282060 3.184 1.607 2.887 0.3078 -0.0576 -0.1300 41829TIP3 H182061 3.124 1.594 2.960 2.2394 -0.6991 1.4349 41829TIP3 H282062 3.187 1.702 2.875 -0.5643 0.0104 0.1402 41830TIP3 OH282063 9.746 3.978 10.151 0.0241 -0.2670 0.1937 41830TIP3 H182064 9.814 4.015 10.096 0.4900 -1.4828 -0.0807 41830TIP3 H282065 9.691 3.927 10.091 0.5806 -1.6626 0.8340 41831TIP3 OH282066 5.857 6.499 1.241 0.4680 0.6563 0.6329 41831TIP3 H182067 5.817 6.494 1.154 2.2765 1.7207 -0.3198 41831TIP3 H282068 5.826 6.420 1.286 -0.6103 0.1389 -0.9124 41832TIP3 OH282069 9.543 3.644 9.977 -0.4256 0.2855 -0.6430 41832TIP3 H182070 9.487 3.589 9.922 -1.8538 -0.5239 1.4925 41832TIP3 H282071 9.506 3.636 10.065 -0.4083 4.2890 -0.0769 41833TIP3 OH282072 10.823 0.378 11.844 0.0518 0.5789 -0.0146 41833TIP3 H182073 10.728 0.387 11.838 0.0493 0.0106 -1.0867 41833TIP3 H282074 10.857 0.446 11.785 0.3015 0.4720 0.0041 41834TIP3 OH282075 4.489 2.395 2.209 0.6247 0.3492 -0.8209 41834TIP3 H182076 4.406 2.442 2.202 -0.3140 -0.3346 3.2295 41834TIP3 H282077 4.480 2.320 2.150 -2.2632 -0.4149 0.4556 41835TIP3 OH282078 0.905 2.422 1.908 0.2295 0.3284 -0.1684 41835TIP3 H182079 0.930 2.388 1.822 -0.4105 -0.2225 -0.1408 41835TIP3 H282080 0.929 2.353 1.969 -1.8884 -0.5057 -0.2024 41836TIP3 OH282081 4.162 2.128 11.913 0.4260 0.3979 0.9154 41836TIP3 H182082 4.233 2.065 11.903 -0.7124 -0.7945 -0.0204 41836TIP3 H282083 4.090 2.078 11.949 -0.7881 0.9096 -0.6664 41837TIP3 OH282084 10.983 7.757 3.656 0.0512 -0.2575 0.2957 41837TIP3 H182085 11.031 7.677 3.675 1.6150 0.1899 -1.4111 41837TIP3 H282086 11.040 7.827 3.685 -1.0823 0.2845 1.3095 41838TIP3 OH282087 7.780 10.083 11.381 0.4945 0.1518 -0.1677 41838TIP3 H182088 7.769 10.159 11.323 -0.5107 0.7852 0.8139 41838TIP3 H282089 7.742 10.010 11.332 -0.3547 0.6787 -0.3237 41839TIP3 OH282090 0.964 6.074 11.732 -0.0623 0.6506 -0.0379 41839TIP3 H182091 0.921 6.099 11.814 0.5968 -1.1463 0.9132 41839TIP3 H282092 0.914 5.999 11.701 1.5295 -0.6378 0.3908 41840TIP3 OH282093 1.510 9.849 2.619 0.7844 -0.5440 0.2991 41840TIP3 H182094 1.515 9.865 2.713 0.6631 1.1289 0.0499 41840TIP3 H282095 1.601 9.848 2.590 0.7921 -0.3305 0.3182 41841TIP3 OH282096 6.373 1.861 1.688 -0.4346 0.3485 0.3909 41841TIP3 H182097 6.295 1.917 1.687 -0.8653 -0.1858 1.9411 41841TIP3 H282098 6.338 1.772 1.678 0.2834 0.2894 -2.8604 41842TIP3 OH282099 8.520 4.605 2.961 -0.3619 -0.2517 -0.2186 41842TIP3 H182100 8.499 4.697 2.948 0.7061 -0.1243 -1.1608 41842TIP3 H282101 8.528 4.595 3.055 -0.1790 0.6839 -0.1254 41843TIP3 OH282102 6.186 6.469 0.444 0.5237 -0.2713 0.3449 41843TIP3 H182103 6.195 6.409 0.518 0.4121 -0.7132 0.0063 41843TIP3 H282104 6.275 6.478 0.409 0.1788 -2.4708 -1.3173 41844TIP3 OH282105 2.468 2.323 11.582 0.2789 -0.4786 0.2089 41844TIP3 H182106 2.399 2.273 11.537 0.4416 0.0206 -0.6180 41844TIP3 H282107 2.462 2.295 11.674 -1.9265 0.5141 0.4462 41845TIP3 OH282108 6.343 7.059 12.396 0.5754 0.8138 -0.4084 41845TIP3 H182109 6.352 7.026 12.485 0.1390 -0.9062 -0.9689 41845TIP3 H282110 6.431 7.090 12.373 1.6139 -2.0411 -0.6122 41846TIP3 OH282111 6.494 8.997 13.087 -0.3966 0.0611 0.1439 41846TIP3 H182112 6.469 9.089 13.092 0.2511 0.2235 0.4321 41846TIP3 H282113 6.445 8.963 13.012 -1.2320 0.4476 0.5033 41847TIP3 OH282114 1.643 11.161 13.092 -0.8288 -0.2202 0.3657 41847TIP3 H182115 1.676 11.099 13.157 -2.0445 0.2475 1.4570 41847TIP3 H282116 1.630 11.243 13.141 0.0360 0.7225 -0.8830 41848TIP3 OH282117 9.436 7.288 0.701 0.2219 0.1743 -0.2267 41848TIP3 H182118 9.374 7.353 0.668 1.3568 2.0691 1.1992 41848TIP3 H282119 9.434 7.218 0.636 -2.9042 0.4268 -0.5856 41849TIP3 OH282120 2.136 8.522 0.955 0.7285 -0.0372 0.1893 41849TIP3 H182121 2.163 8.431 0.967 1.0850 0.0980 0.4343 41849TIP3 H282122 2.049 8.516 0.917 0.4959 -0.4860 0.7683 41850TIP3 OH282123 5.226 6.170 9.505 0.1097 -0.2463 0.2355 41850TIP3 H182124 5.242 6.109 9.432 0.5724 -0.7939 0.7813 41850TIP3 H282125 5.219 6.256 9.463 -1.0573 -0.7317 -0.6048 41851TIP3 OH282126 2.961 4.514 4.067 -0.3386 -0.2111 0.1830 41851TIP3 H182127 2.966 4.537 3.975 -1.2745 0.4716 0.2866 41851TIP3 H282128 2.979 4.595 4.114 -1.5149 -0.1411 0.5697 41852TIP3 OH282129 1.410 11.120 11.210 0.1029 -0.2589 0.2433 41852TIP3 H182130 1.471 11.059 11.251 -1.5890 -1.7730 0.6298 41852TIP3 H282131 1.340 11.132 11.275 0.1816 1.8283 0.0226 41853TIP3 OH282132 3.968 1.858 11.210 0.4650 -0.4147 -0.2072 41853TIP3 H182133 4.024 1.781 11.197 0.5756 -0.3412 -0.1661 41853TIP3 H282134 3.902 1.851 11.142 0.6301 -0.4063 -0.3682 41854TIP3 OH282135 8.722 3.693 10.127 0.3284 0.4559 0.2936 41854TIP3 H182136 8.736 3.786 10.105 0.8867 0.5620 1.0374 41854TIP3 H282137 8.657 3.695 10.197 -0.1776 0.2341 -0.1648 41855TIP3 OH282138 10.480 2.671 1.688 -0.8167 -0.3146 0.3229 41855TIP3 H182139 10.509 2.733 1.755 0.2363 -0.9631 0.4897 41855TIP3 H282140 10.487 2.585 1.730 0.8787 -0.8310 -0.9094 41856TIP3 OH282141 10.808 3.070 12.504 0.1872 0.5596 -0.0042 41856TIP3 H182142 10.771 2.987 12.476 1.5517 0.2178 -0.8441 41856TIP3 H282143 10.892 3.076 12.459 0.5843 1.9078 0.8590 41857TIP3 OH282144 8.834 8.015 2.909 -0.0402 -0.3723 0.4333 41857TIP3 H182145 8.839 7.981 2.819 -0.1698 0.3752 0.1359 41857TIP3 H282146 8.804 7.941 2.961 -1.3192 -0.4470 -0.3685 41858TIP3 OH282147 1.909 7.267 1.642 -0.3948 -0.0679 -0.5245 41858TIP3 H182148 1.904 7.204 1.714 0.7703 2.1523 1.6481 41858TIP3 H282149 1.833 7.323 1.653 0.6889 1.3305 0.0662 41859TIP3 OH282150 1.260 11.557 3.050 -0.2306 0.0377 -0.1187 41859TIP3 H182151 1.266 11.608 2.969 -0.0240 -2.6796 -1.9402 41859TIP3 H282152 1.219 11.475 3.023 0.3020 -1.1637 2.4716 41860TIP3 OH282153 10.872 2.150 9.059 -0.4901 0.0505 -0.0092 41860TIP3 H182154 10.884 2.245 9.056 -1.5177 0.2069 0.3705 41860TIP3 H282155 10.809 2.132 8.988 0.1608 -0.4316 -0.4797 41861TIP3 OH282156 6.651 2.780 10.547 0.6954 -0.3785 -0.0517 41861TIP3 H182157 6.575 2.758 10.494 0.9619 0.6997 -0.9158 41861TIP3 H282158 6.697 2.847 10.497 1.2480 0.2884 1.3010 41862TIP3 OH282159 3.137 0.754 1.474 0.4476 -0.1530 0.2780 41862TIP3 H182160 3.217 0.703 1.476 0.9330 0.5231 -0.7136 41862TIP3 H282161 3.156 0.832 1.527 1.1935 0.9833 -1.5553 41863TIP3 OH282162 1.806 1.023 0.226 0.0754 -0.1180 -0.1759 41863TIP3 H182163 1.710 1.023 0.228 -0.0448 -2.7481 -1.6918 41863TIP3 H282164 1.828 1.024 0.133 1.5462 0.8274 0.1635 41864TIP3 OH282165 0.615 3.988 0.701 -0.0498 0.6855 0.1223 41864TIP3 H182166 0.710 3.978 0.708 -0.0970 -0.8050 -1.0416 41864TIP3 H282167 0.594 3.956 0.614 -1.5207 2.0204 -0.0554 41865TIP3 OH282168 4.923 1.259 1.487 0.0434 0.3223 0.1834 41865TIP3 H182169 4.965 1.193 1.542 0.3186 1.6016 1.5920 41865TIP3 H282170 4.835 1.224 1.470 0.3331 -0.6010 0.5236 41866TIP3 OH282171 9.068 10.156 9.675 -0.5694 -0.2564 0.2601 41866TIP3 H182172 9.068 10.189 9.765 0.0223 -0.4625 0.3417 41866TIP3 H282173 9.043 10.232 9.622 -1.7047 -0.3350 0.6524 41867TIP3 OH282174 5.497 4.012 9.579 -0.6735 -0.6273 -0.4329 41867TIP3 H182175 5.483 4.070 9.653 -1.1326 -0.7799 -0.3953 41867TIP3 H282176 5.496 3.924 9.617 0.0109 -0.6648 -0.4900 41868TIP3 OH282177 4.618 3.958 2.817 -0.1881 -0.1145 0.0903 41868TIP3 H182178 4.662 3.877 2.791 0.2400 -0.2487 1.1567 41868TIP3 H282179 4.669 4.027 2.776 -0.3530 -0.3634 -0.5463 41869TIP3 OH282180 6.309 3.371 12.377 0.7039 -0.1003 0.5906 41869TIP3 H182181 6.386 3.405 12.332 -0.1881 -0.8893 -1.6514 41869TIP3 H282182 6.235 3.418 12.339 -0.0863 -0.7882 1.2396 41870TIP3 OH282183 3.900 7.455 4.337 0.1076 0.4532 0.8033 41870TIP3 H182184 3.817 7.503 4.342 0.1638 0.5129 1.1999 41870TIP3 H282185 3.908 7.413 4.422 -0.6946 -1.5288 -0.0292 41871TIP3 OH282186 2.115 2.565 11.877 0.1035 -0.4630 -0.6618 41871TIP3 H182187 2.104 2.652 11.839 -0.7517 -0.0954 0.4018 41871TIP3 H282188 2.153 2.513 11.806 2.1746 1.1529 -0.8538 41872TIP3 OH282189 0.336 0.332 1.913 0.0378 -0.3018 0.1496 41872TIP3 H182190 0.291 0.248 1.923 -0.2526 -0.1095 0.4990 41872TIP3 H282191 0.286 0.392 1.969 0.0819 0.1647 -0.3057 41873TIP3 OH282192 3.911 1.695 1.773 -1.1166 -0.1797 -0.4404 41873TIP3 H182193 3.818 1.688 1.750 -0.9853 -0.2560 -0.9648 41873TIP3 H282194 3.938 1.604 1.786 -0.4575 -0.4398 -3.0179 41874TIP3 OH282195 4.181 5.231 12.435 -0.0983 -0.4124 -0.0114 41874TIP3 H182196 4.176 5.307 12.377 -0.0057 -0.4694 -0.0950 41874TIP3 H282197 4.134 5.162 12.387 -3.3492 0.5210 1.5589 41875TIP3 OH282198 0.389 1.192 11.184 -0.3366 0.2301 -0.3282 41875TIP3 H182199 0.430 1.108 11.206 1.0584 0.6794 -1.0924 41875TIP3 H282200 0.295 1.174 11.187 -0.0762 -1.1914 0.1383 41876TIP3 OH282201 11.280 10.364 2.569 -0.1845 0.1085 0.4232 41876TIP3 H182202 11.257 10.351 2.477 0.9845 0.5973 0.0572 41876TIP3 H282203 11.228 10.298 2.616 -1.1300 0.1530 -0.5287 41877TIP3 OH282204 4.796 6.506 0.962 -0.2250 -0.6030 0.1381 41877TIP3 H182205 4.833 6.533 0.878 -1.5205 0.5947 -0.0672 41877TIP3 H282206 4.719 6.454 0.939 -0.1102 -0.9806 0.5857 41878TIP3 OH282207 2.948 11.193 3.945 0.3197 0.0850 1.1041 41878TIP3 H182208 3.008 11.187 3.870 -3.4076 -1.9235 -2.1374 41878TIP3 H282209 2.913 11.282 3.941 -0.8051 -0.3723 -0.5782 41879TIP3 OH282210 2.562 11.521 0.119 -0.6745 -0.1570 -0.1052 41879TIP3 H182211 2.490 11.562 0.167 -0.3307 0.5088 -0.1495 41879TIP3 H282212 2.619 11.594 0.095 -0.2992 -0.6099 -0.6010 41880TIP3 OH282213 1.360 0.293 0.988 0.3975 -0.0923 -0.0144 41880TIP3 H182214 1.290 0.236 1.020 0.0303 -0.0962 -0.8189 41880TIP3 H282215 1.315 0.360 0.937 0.9833 -0.1531 -0.6293 41881TIP3 OH282216 7.454 2.887 9.217 0.1173 -0.2867 0.2322 41881TIP3 H182217 7.548 2.886 9.234 0.2603 -0.5805 -0.5610 41881TIP3 H282218 7.445 2.861 9.125 -0.8283 -2.0338 0.7578 41882TIP3 OH282219 0.725 8.043 11.778 0.0718 -0.2398 0.6672 41882TIP3 H182220 0.668 8.094 11.721 0.2444 -1.7567 -0.9459 41882TIP3 H282221 0.806 8.033 11.728 -0.0530 -2.2816 0.7847 41883TIP3 OH282222 7.435 3.702 9.521 -0.1154 0.2800 0.7044 41883TIP3 H182223 7.516 3.730 9.480 0.8672 1.6343 3.3509 41883TIP3 H282224 7.377 3.778 9.518 -0.7246 -0.1831 0.2443 41884TIP3 OH282225 5.000 4.601 11.660 0.0687 0.4123 -0.1233 41884TIP3 H182226 4.976 4.577 11.750 0.6755 1.7865 0.4496 41884TIP3 H282227 4.921 4.589 11.609 0.5080 -3.5182 -0.1267 41885TIP3 OH282228 3.006 3.650 1.065 -0.0295 0.0073 -0.0253 41885TIP3 H182229 3.058 3.712 1.117 2.9308 -2.1772 -0.1336 41885TIP3 H282230 2.993 3.693 0.981 0.6962 1.0463 0.3793 41886TIP3 OH282231 4.269 0.635 2.440 0.3082 0.1572 0.3882 41886TIP3 H182232 4.255 0.693 2.365 1.1284 -0.4591 -0.2665 41886TIP3 H282233 4.302 0.554 2.401 -0.9453 -0.8125 1.2668 41887TIP3 OH282234 0.344 1.006 0.683 0.4251 -0.1295 0.5556 41887TIP3 H182235 0.294 0.944 0.630 0.4193 0.8765 -0.6695 41887TIP3 H282236 0.310 0.995 0.772 1.6670 -3.1448 0.7707 41888TIP3 OH282237 5.386 0.426 12.563 0.4729 0.2091 -0.1726 41888TIP3 H182238 5.370 0.350 12.619 0.0174 0.7793 0.4735 41888TIP3 H282239 5.400 0.499 12.623 1.8692 0.4763 -0.7616 41889TIP3 OH282240 11.432 0.840 4.318 -0.4157 -0.3706 0.5015 41889TIP3 H182241 11.436 0.769 4.382 0.2854 0.2784 1.1987 41889TIP3 H282242 11.350 0.887 4.338 -0.9623 -1.0564 -0.0653 41890TIP3 OH282243 4.696 1.117 1.424 0.1205 -0.2506 0.0763 41890TIP3 H182244 4.651 1.098 1.342 1.5953 -0.2871 -0.7543 41890TIP3 H282245 4.782 1.077 1.414 -0.5458 -2.7636 2.7514 41891TIP3 OH282246 2.781 8.154 1.360 -0.1512 0.9121 0.4332 41891TIP3 H182247 2.737 8.217 1.418 -1.5397 -0.3634 0.8403 41891TIP3 H282248 2.813 8.086 1.420 -2.5327 -0.9747 -0.2979 41892TIP3 OH282249 0.552 8.830 8.759 0.4806 0.1098 0.1516 41892TIP3 H182250 0.594 8.911 8.731 -0.2027 -0.0409 -1.3611 41892TIP3 H282251 0.495 8.856 8.831 -0.4212 1.1518 -0.9030 41893TIP3 OH282252 11.278 6.047 12.915 -0.0188 0.6081 0.0891 41893TIP3 H182253 11.354 6.092 12.878 -0.7518 1.2615 -0.6339 41893TIP3 H282254 11.289 5.956 12.887 1.6253 0.2105 1.8062 41894TIP3 OH282255 11.431 6.626 10.841 -0.7746 -0.7917 0.1529 41894TIP3 H182256 11.394 6.567 10.776 1.2120 -0.6656 -1.1842 41894TIP3 H282257 11.510 6.582 10.871 1.1226 1.3485 -1.3427 41895TIP3 OH282258 0.089 0.525 0.440 0.3276 0.3817 0.4534 41895TIP3 H182259 0.009 0.507 0.391 1.0202 -0.4776 -0.3973 41895TIP3 H282260 0.104 0.445 0.491 0.3318 0.7717 1.0787 41896TIP3 OH282261 4.177 8.116 11.070 -0.6614 -0.1915 -0.0490 41896TIP3 H182262 4.209 8.201 11.100 0.7809 -0.7371 0.0382 41896TIP3 H282263 4.106 8.137 11.009 0.0544 1.0969 -0.4688 41897TIP3 OH282264 2.959 1.552 2.346 -0.2982 -0.2722 -0.1463 41897TIP3 H182265 2.992 1.490 2.412 2.6784 2.1081 0.7907 41897TIP3 H282266 2.914 1.620 2.397 0.4881 0.6880 -0.7077 41898TIP3 OH282267 8.141 4.002 2.641 0.5740 -0.3642 0.2744 41898TIP3 H182268 8.195 4.026 2.716 -0.0825 0.0183 0.6353 41898TIP3 H282269 8.097 4.083 2.616 0.0530 -0.6982 0.0847 41899TIP3 OH282270 5.516 3.988 11.161 -0.3215 -0.0288 -0.2325 41899TIP3 H182271 5.443 3.938 11.124 0.6091 -1.9278 0.3416 41899TIP3 H282272 5.519 3.962 11.253 0.7684 0.3764 -0.1373 41900TIP3 OH282273 1.660 1.194 10.086 -0.2998 0.6437 -0.2709 41900TIP3 H182274 1.587 1.245 10.121 1.6177 2.4699 1.2548 41900TIP3 H282275 1.731 1.207 10.149 0.5034 -3.5661 -0.0080 41901TIP3 OH282276 3.609 2.263 10.760 -0.6891 -0.0573 0.8750 41901TIP3 H182277 3.576 2.345 10.795 -0.5819 0.7023 -0.7254 41901TIP3 H282278 3.704 2.276 10.753 -0.5653 -0.6217 1.3367 41902TIP3 OH282279 3.426 7.613 2.066 -0.5611 0.4283 0.7055 41902TIP3 H182280 3.396 7.661 2.143 -2.7983 0.2935 -0.0283 41902TIP3 H282281 3.347 7.573 2.030 0.4783 0.1913 -1.4610 41903TIP3 OH282282 10.936 2.371 2.960 -0.5125 -0.4275 -0.3438 41903TIP3 H182283 10.912 2.280 2.948 -1.7015 -0.6078 2.5995 41903TIP3 H282284 10.960 2.378 3.053 -0.3810 2.2258 -0.4934 41904TIP3 OH282285 8.395 9.430 8.309 -0.3032 0.1257 -0.5753 41904TIP3 H182286 8.449 9.509 8.313 -1.4508 0.9041 1.3432 41904TIP3 H282287 8.320 9.450 8.366 -1.5737 -1.6658 -1.5191 41905TIP3 OH282288 6.508 10.432 13.069 0.7059 -0.1544 -0.1488 41905TIP3 H182289 6.431 10.424 13.125 0.0420 -0.1770 -1.0465 41905TIP3 H282290 6.510 10.350 13.020 2.0314 -0.6869 0.7678 41906TIP3 OH282291 3.479 4.676 2.486 -0.0046 0.0569 -0.0283 41906TIP3 H182292 3.404 4.660 2.429 0.4466 0.3187 -0.7129 41906TIP3 H282293 3.544 4.717 2.429 0.8830 -0.7075 0.3939 41907TIP3 OH282294 10.772 5.923 12.529 -0.2479 -0.3397 -0.1256 41907TIP3 H182295 10.803 6.001 12.575 0.6076 -1.3895 1.1703 41907TIP3 H282296 10.700 5.953 12.475 0.8877 1.5797 -0.6484 41908TIP3 OH282297 8.445 4.203 11.479 -0.4968 0.0765 0.0335 41908TIP3 H182298 8.476 4.183 11.391 -0.4308 0.1423 0.0420 41908TIP3 H282299 8.433 4.118 11.520 -0.7404 0.0391 -0.1138 41909TIP3 OH282300 8.554 0.795 3.677 0.6500 0.5885 0.4122 41909TIP3 H182301 8.498 0.822 3.750 1.7383 2.6594 0.5266 41909TIP3 H282302 8.530 0.703 3.662 -3.9293 1.6919 -0.5884 41910TIP3 OH282303 2.888 8.844 1.215 0.1777 0.4641 0.2798 41910TIP3 H182304 2.965 8.795 1.184 1.0380 1.4521 0.8005 41910TIP3 H282305 2.837 8.780 1.264 0.6991 -0.1940 -0.0141 41911TIP3 OH282306 6.606 11.121 10.045 -0.3495 0.4848 0.3186 41911TIP3 H182307 6.541 11.058 10.014 -1.0025 0.5092 1.6214 41911TIP3 H282308 6.690 11.074 10.038 -0.6129 0.1030 -0.3923 41912TIP3 OH282309 0.308 9.659 10.268 0.2383 0.4149 -0.1380 41912TIP3 H182310 0.336 9.571 10.292 -0.1896 0.3446 0.1208 41912TIP3 H282311 0.243 9.682 10.334 0.4618 0.9882 -0.1123 41913TIP3 OH282312 1.652 0.908 1.588 0.2600 -0.2702 -0.5163 41913TIP3 H182313 1.557 0.901 1.583 0.3350 -1.1395 -0.9376 41913TIP3 H282314 1.681 0.907 1.496 0.7680 -1.5673 -0.3571 41914TIP3 OH282315 9.767 11.643 13.069 -0.0048 -0.3137 -0.1666 41914TIP3 H182316 9.742 11.606 12.984 0.3330 -0.4882 -0.1919 41914TIP3 H282317 9.781 11.736 13.051 -0.2905 -0.2816 -0.2246 41915TIP3 OH282318 8.561 7.301 2.120 -0.4730 -0.6654 -0.2331 41915TIP3 H182319 8.526 7.351 2.046 -1.0440 -0.1482 0.3675 41915TIP3 H282320 8.656 7.309 2.113 -0.5522 0.3728 -0.2536 41916TIP3 OH282321 6.214 3.245 11.448 0.0974 -0.2540 -0.3387 41916TIP3 H182322 6.214 3.152 11.425 0.5635 -0.1238 -0.8827 41916TIP3 H282323 6.204 3.290 11.364 1.1860 0.2171 -0.2333 41917TIP3 OH282324 10.098 9.751 1.971 0.8281 0.0966 -0.3590 41917TIP3 H182325 10.144 9.776 1.890 -1.0020 0.2524 -1.4168 41917TIP3 H282326 10.124 9.817 2.035 2.1648 0.0890 -0.8699 41918TIP3 OH282327 9.723 0.471 8.343 0.0479 -0.0788 0.0721 41918TIP3 H182328 9.668 0.400 8.310 -0.5755 -0.3177 1.5750 41918TIP3 H282329 9.670 0.514 8.410 0.2920 2.0142 -0.9955 41919TIP3 OH282330 0.550 3.654 1.345 0.0871 -0.5118 -0.7409 41919TIP3 H182331 0.554 3.623 1.254 -0.4385 0.3080 -1.0567 41919TIP3 H282332 0.465 3.698 1.351 0.4685 0.1536 -0.0803 41920TIP3 OH282333 10.906 11.759 1.217 -0.0501 -0.2107 0.1108 41920TIP3 H182334 10.915 11.841 1.266 0.9600 -0.3559 0.1889 41920TIP3 H282335 10.821 11.766 1.174 -1.6514 -0.6373 2.9450 41921TIP3 OH282336 3.606 1.832 12.242 0.2378 -0.5062 0.0518 41921TIP3 H182337 3.658 1.798 12.315 2.7030 1.4734 -0.6496 41921TIP3 H282338 3.670 1.851 12.173 -1.3957 2.0325 -0.8928 41922TIP3 OH282339 1.587 0.710 3.592 0.6176 0.0911 -0.4093 41922TIP3 H182340 1.509 0.765 3.581 -0.1618 -0.8229 0.3245 41922TIP3 H282341 1.614 0.726 3.683 0.5807 -0.4799 -0.2949 41923TIP3 OH282342 11.759 2.941 0.369 -0.0076 -0.1037 0.1154 41923TIP3 H182343 11.679 2.988 0.394 0.2135 1.0185 -1.1619 41923TIP3 H282344 11.731 2.850 0.357 -1.6226 0.6223 -2.4386 41924TIP3 OH282345 8.893 3.362 10.884 -0.5168 0.2419 -0.3677 41924TIP3 H182346 8.979 3.404 10.889 -0.7834 0.6512 1.4252 41924TIP3 H282347 8.905 3.280 10.933 -1.2016 0.4081 0.0813 41925TIP3 OH282348 8.156 2.325 2.108 -0.3419 -0.5469 0.4241 41925TIP3 H182349 8.141 2.392 2.175 -0.2965 -0.4518 0.3378 41925TIP3 H282350 8.109 2.356 2.031 -0.4407 -0.6851 0.4287 41926TIP3 OH282351 9.320 10.260 3.304 0.2167 0.4070 -0.3124 41926TIP3 H182352 9.324 10.194 3.235 -1.6774 1.8461 -1.9019 41926TIP3 H282353 9.409 10.294 3.311 0.3639 0.5361 -2.3868 41927TIP3 OH282354 0.003 2.407 3.811 -0.1048 -0.1009 -0.2924 41927TIP3 H182355 0.040 2.446 3.731 -0.9437 0.6624 -0.3407 41927TIP3 H282356 0.029 2.467 3.881 -0.7004 0.1060 -0.2391 41928TIP3 OH282357 4.045 5.825 13.106 -0.6158 0.3789 -0.0866 41928TIP3 H182358 4.010 5.904 13.065 1.9429 1.5368 -0.2597 41928TIP3 H282359 4.098 5.857 13.179 2.1467 -0.9303 -1.3590 41929TIP3 OH282360 9.737 1.056 11.057 0.9782 0.4408 -0.6429 41929TIP3 H182361 9.821 1.056 11.104 0.0515 0.4805 1.1218 41929TIP3 H282362 9.679 1.004 11.113 -0.0605 0.0367 -2.0594 41930TIP3 OH282363 10.114 8.257 3.476 0.3574 0.1909 -0.4421 41930TIP3 H182364 10.110 8.296 3.563 -1.9584 -0.9840 0.0710 41930TIP3 H282365 10.161 8.321 3.423 -0.6501 2.2683 1.0385 41931TIP3 OH282366 6.181 0.247 10.004 -0.2408 -0.2656 -0.3171 41931TIP3 H182367 6.147 0.159 9.991 -0.6660 0.2474 -3.4441 41931TIP3 H282368 6.111 0.305 9.972 0.9040 1.0813 -0.4911 41932TIP3 OH282369 10.897 4.353 12.920 -0.0860 -0.2531 0.2586 41932TIP3 H182370 10.804 4.368 12.907 -0.2044 -1.8375 -1.1196 41932TIP3 H282371 10.920 4.407 12.996 -0.9024 4.4115 -2.4380 41933TIP3 OH282372 6.057 9.898 11.781 -0.3894 0.2308 0.3630 41933TIP3 H182373 6.137 9.949 11.793 -0.9547 1.8882 -2.0279 41933TIP3 H282374 5.989 9.964 11.771 -1.2460 -0.9406 -2.4122 41934TIP3 OH282375 8.247 5.282 0.578 -0.2057 0.3029 -0.2726 41934TIP3 H182376 8.268 5.189 0.569 -1.9130 -0.1438 0.0060 41934TIP3 H282377 8.331 5.327 0.566 0.7299 -1.2841 0.0516 41935TIP3 OH282378 8.447 3.479 12.370 0.0346 -0.6513 0.8194 41935TIP3 H182379 8.367 3.502 12.322 0.1333 -1.0636 0.4434 41935TIP3 H282380 8.465 3.389 12.343 0.8125 -0.4501 0.6359 41936TIP3 OH282381 1.941 8.233 11.561 0.5352 0.7582 -0.0599 41936TIP3 H182382 1.979 8.321 11.561 1.3340 0.4178 -0.0013 41936TIP3 H282383 1.855 8.245 11.601 0.4052 1.6103 -0.5633 41937TIP3 OH282384 8.998 7.090 1.510 -0.1426 0.2560 -0.3559 41937TIP3 H182385 9.054 7.112 1.436 -0.0152 0.9554 -0.0607 41937TIP3 H282386 9.057 7.054 1.576 -0.0418 0.9142 -0.0772 41938TIP3 OH282387 7.749 10.453 3.263 -0.0201 -0.3065 -0.2901 41938TIP3 H182388 7.837 10.485 3.244 -0.7744 1.3740 -1.2249 41938TIP3 H282389 7.759 10.358 3.271 2.3156 0.0270 2.3173 41939TIP3 OH282390 6.495 7.939 0.939 -0.0549 0.2136 -0.7548 41939TIP3 H182391 6.459 8.020 0.975 -1.9155 -0.6268 -0.5754 41939TIP3 H282392 6.550 7.903 1.008 -1.3470 0.0325 0.2282 41940TIP3 OH282393 8.815 4.506 4.406 -0.0721 -1.0486 0.2599 41940TIP3 H182394 8.787 4.454 4.481 -0.5350 -0.2408 0.6722 41940TIP3 H282395 8.788 4.596 4.429 0.1563 -0.7308 -0.6907 41941TIP3 OH282396 10.422 6.605 2.345 -0.0334 0.7534 -0.3328 41941TIP3 H182397 10.451 6.658 2.271 -0.8849 2.3257 0.4212 41941TIP3 H282398 10.328 6.592 2.330 -0.2359 1.1863 0.5248 41942TIP3 OH282399 10.521 10.930 11.263 -0.2611 0.0009 0.1215 41942TIP3 H182400 10.604 10.955 11.303 0.4315 1.1422 -1.9174 41942TIP3 H282401 10.467 10.901 11.337 1.5483 0.2716 1.6267 41943TIP3 OH282402 3.433 0.652 9.038 -0.0231 -0.3102 0.1118 41943TIP3 H182403 3.483 0.574 9.061 -0.8378 -0.6055 0.9543 41943TIP3 H282404 3.425 0.648 8.942 -0.9902 -1.8657 0.2176 41944TIP3 OH282405 5.480 8.819 1.691 -0.0987 -0.2265 0.6124 41944TIP3 H182406 5.439 8.794 1.774 -0.1613 0.0770 0.6736 41944TIP3 H282407 5.563 8.858 1.716 0.7635 -1.8567 0.4346 41945TIP3 OH282408 8.849 8.015 3.778 -0.4509 0.2769 0.5011 41945TIP3 H182409 8.829 8.009 3.872 -1.0675 -0.2189 0.3426 41945TIP3 H282410 8.919 7.952 3.765 -1.8000 -1.2480 0.2531 41946TIP3 OH282411 3.900 1.638 0.949 -0.4332 -0.3136 -0.1036 41946TIP3 H182412 3.941 1.721 0.923 0.8172 -0.5334 1.0271 41946TIP3 H282413 3.876 1.596 0.866 1.2714 0.0440 -0.8236 41947TIP3 OH282414 11.128 6.876 3.541 -0.1147 0.4619 -0.3835 41947TIP3 H182415 11.034 6.892 3.544 0.0286 1.2426 0.3175 41947TIP3 H282416 11.148 6.868 3.447 -1.0344 -0.8267 -0.4991 41948TIP3 OH282417 3.027 0.270 3.496 -0.5083 -0.1187 0.1142 41948TIP3 H182418 3.023 0.360 3.464 -1.1757 -0.7254 -1.6421 41948TIP3 H282419 3.088 0.274 3.570 -0.6510 1.7880 0.1930 41949TIP3 OH282420 10.620 6.899 9.271 -0.4745 -0.2186 -0.2527 41949TIP3 H182421 10.542 6.864 9.226 0.0307 0.9021 -2.1239 41949TIP3 H282422 10.603 6.993 9.278 0.4914 -0.0395 -0.2302 41950TIP3 OH282423 11.591 1.353 1.459 -0.0540 -0.3732 -0.1562 41950TIP3 H182424 11.607 1.448 1.466 1.4874 -0.5549 -0.8539 41950TIP3 H282425 11.506 1.340 1.503 -0.1531 1.2780 0.2186 41951TIP3 OH282426 6.410 6.376 8.598 -0.6765 -0.0188 0.6041 41951TIP3 H182427 6.381 6.466 8.610 0.1573 0.3465 -0.0348 41951TIP3 H282428 6.343 6.323 8.642 -0.5577 0.9607 2.0532 41952TIP3 OH282429 11.494 11.097 8.027 -0.2531 -0.4305 -0.1642 41952TIP3 H182430 11.494 11.038 8.101 -0.7960 -0.1647 0.0513 41952TIP3 H282431 11.555 11.167 8.051 -0.2401 -0.4745 -0.0741 41953TIP3 OH282432 3.403 9.978 4.190 0.2628 -0.2674 0.7560 41953TIP3 H182433 3.360 10.008 4.271 -0.5035 -1.7766 0.9607 41953TIP3 H282434 3.467 9.914 4.220 -0.0116 -0.8200 0.1858 41954TIP3 OH282435 4.694 6.248 2.373 0.2445 0.4169 0.3516 41954TIP3 H182436 4.773 6.288 2.336 -0.9952 3.0137 0.3147 41954TIP3 H282437 4.716 6.233 2.465 1.2704 -0.3651 0.0025 41955TIP3 OH282438 10.440 8.457 11.605 0.0152 -0.1622 -0.6139 41955TIP3 H182439 10.375 8.445 11.674 -0.1076 0.2668 -0.6505 41955TIP3 H282440 10.491 8.376 11.606 1.0247 0.4327 1.0552 41956TIP3 OH282441 8.201 11.042 2.697 0.1657 0.5201 0.2515 41956TIP3 H182442 8.136 11.110 2.680 -0.6920 0.2153 2.0626 41956TIP3 H282443 8.285 11.084 2.680 -0.4230 1.5260 -0.2362 41957TIP3 OH282444 3.497 11.148 13.155 0.0085 0.1375 -0.3721 41957TIP3 H182445 3.506 11.243 13.148 0.0222 0.0583 -1.7188 41957TIP3 H282446 3.460 11.122 13.070 -1.7231 -0.8584 0.6399 41958TIP3 OH282447 3.976 4.788 0.711 0.1834 0.2754 0.3399 41958TIP3 H182448 3.965 4.714 0.770 -0.7208 0.1510 0.0314 41958TIP3 H282449 4.057 4.830 0.739 1.1225 -1.2589 0.0425 41959TIP3 OH282450 9.747 2.920 12.849 -0.0249 0.0254 0.5121 41959TIP3 H182451 9.703 2.940 12.932 0.6632 0.3555 0.8039 41959TIP3 H282452 9.715 2.987 12.789 -1.0515 -0.6257 0.3175 41960TIP3 OH282453 0.863 7.561 2.761 -0.0188 -0.4716 0.8115 41960TIP3 H182454 0.947 7.606 2.749 -0.3205 -0.1826 -0.3622 41960TIP3 H282455 0.886 7.468 2.766 0.2306 -0.7278 -2.4263 41961TIP3 OH282456 11.812 6.949 2.182 -0.4387 -0.1341 0.3554 41961TIP3 H182457 11.722 6.984 2.180 0.1432 1.4671 0.4379 41961TIP3 H282458 11.810 6.873 2.124 -1.8312 -0.0817 0.3030 41962TIP3 OH282459 10.274 8.272 11.003 0.1133 0.1390 -0.3040 41962TIP3 H182460 10.341 8.319 10.955 -1.1669 0.5766 -1.7533 41962TIP3 H282461 10.315 8.249 11.087 2.0992 0.2068 -1.2071 41963TIP3 OH282462 0.035 0.567 4.280 0.4339 0.7204 -0.5096 41963TIP3 H182463 0.106 0.624 4.312 1.1650 0.2387 -1.2232 41963TIP3 H282464 -0.031 0.569 4.349 0.9279 1.5855 -0.0544 41964TIP3 OH282465 1.756 1.873 11.055 -0.2023 -0.5093 0.3153 41964TIP3 H182466 1.799 1.799 11.098 -0.2822 -0.3619 0.6511 41964TIP3 H282467 1.790 1.950 11.100 -0.2253 -0.3489 0.0582 41965TIP3 OH282468 5.353 0.469 11.129 -0.1841 0.0393 0.4249 41965TIP3 H182469 5.357 0.467 11.225 -0.3573 -0.3084 0.4292 41965TIP3 H282470 5.437 0.435 11.100 -0.6424 -1.1754 0.4674 41966TIP3 OH282471 11.625 10.502 0.452 0.3119 0.0470 -0.5730 41966TIP3 H182472 11.545 10.553 0.442 0.8897 0.8057 -1.4480 41966TIP3 H282473 11.648 10.475 0.363 -0.1291 -2.0059 -0.1208 41967TIP3 OH282474 5.151 6.134 11.721 0.2034 -0.0496 -0.1425 41967TIP3 H182475 5.164 6.127 11.627 0.1335 0.7964 -0.2246 41967TIP3 H282476 5.056 6.141 11.732 0.2890 1.2117 -0.1191 41968TIP3 OH282477 0.829 6.948 4.041 -0.1174 0.2165 0.2204 41968TIP3 H182478 0.780 6.985 4.114 -2.2781 -1.2280 -0.3956 41968TIP3 H282479 0.814 7.009 3.969 2.0395 1.6578 0.8939 41969TIP3 OH282480 1.446 3.056 11.819 -0.1622 0.0118 -0.5941 41969TIP3 H182481 1.419 3.098 11.737 0.2457 -1.8134 -1.7413 41969TIP3 H282482 1.521 3.108 11.849 0.4922 -0.0175 -2.0898 41970TIP3 OH282483 8.095 6.940 10.999 -0.3178 -0.0157 -0.6909 41970TIP3 H182484 8.101 6.896 10.914 -0.1838 -1.3957 0.0069 41970TIP3 H282485 8.148 7.019 10.988 0.2765 -0.5231 -1.6886 41971TIP3 OH282486 11.694 0.051 11.018 -0.4075 -0.2577 0.4837 41971TIP3 H182487 11.625 -0.009 11.044 -0.6584 -0.2164 -0.0784 41971TIP3 H282488 11.775 0.001 11.028 -0.7831 -1.6971 -2.7091 41972TIP3 OH282489 0.647 5.767 11.491 0.1477 -0.2567 -0.3373 41972TIP3 H182490 0.628 5.860 11.502 0.0101 -0.2183 -0.8545 41972TIP3 H282491 0.693 5.742 11.571 0.6136 0.3695 -0.4046 41973TIP3 OH282492 4.759 10.860 9.304 0.0377 0.1825 0.3960 41973TIP3 H182493 4.774 10.869 9.210 -2.7440 -1.2042 -0.2935 41973TIP3 H282494 4.790 10.771 9.325 -0.6733 -0.0577 0.4533 41974TIP3 OH282495 0.146 6.906 1.294 0.9796 0.4330 -0.3080 41974TIP3 H182496 0.143 7.001 1.310 -0.5482 0.2670 0.6274 41974TIP3 H282497 0.124 6.867 1.379 -1.6135 -0.6544 -1.3617 41975TIP3 OH282498 5.955 8.735 1.808 -0.1229 -0.1393 0.2751 41975TIP3 H182499 5.879 8.773 1.851 -0.0845 0.7527 -0.4119 41975TIP3 H282500 6.030 8.765 1.860 -0.2373 -1.2765 1.1375 41976TIP3 OH282501 6.035 4.120 2.738 0.2102 0.0024 -0.3408 41976TIP3 H182502 6.102 4.167 2.689 -0.7987 1.6779 -0.1808 41976TIP3 H282503 6.054 4.139 2.830 -0.1560 0.0423 -0.2690 41977TIP3 OH282504 9.214 0.748 0.796 -0.4840 0.3642 0.1295 41977TIP3 H182505 9.146 0.779 0.736 2.0859 2.7596 -1.8542 41977TIP3 H282506 9.243 0.827 0.842 1.0342 -0.5169 0.7608 41978TIP3 OH282507 4.386 5.160 1.668 -0.1165 -0.2677 0.4597 41978TIP3 H182508 4.355 5.237 1.716 0.8995 -0.5911 1.6813 41978TIP3 H282509 4.432 5.196 1.592 -0.5387 0.2982 0.4680 41979TIP3 OH282510 2.644 9.305 10.816 -0.0219 -0.2740 -0.8747 41979TIP3 H182511 2.734 9.307 10.784 -0.4354 0.2845 -2.0420 41979TIP3 H282512 2.636 9.384 10.869 0.5048 -0.9304 0.2319 41980TIP3 OH282513 6.500 3.285 10.938 0.1714 -0.3639 -0.1976 41980TIP3 H182514 6.482 3.199 10.901 -0.6710 -0.5649 0.6179 41980TIP3 H282515 6.428 3.340 10.907 0.4503 -0.0707 -0.3327 41981TIP3 OH282516 9.635 4.476 0.211 0.5028 0.2752 0.2712 41981TIP3 H182517 9.678 4.533 0.275 -0.2389 2.0596 -0.7436 41981TIP3 H282518 9.676 4.499 0.127 1.2022 -1.7521 -0.0145 41982TIP3 OH282519 5.780 0.128 8.821 -0.1884 -0.1949 -0.1169 41982TIP3 H182520 5.685 0.132 8.810 -0.2611 0.6862 0.6965 41982TIP3 H282521 5.815 0.151 8.735 -0.7323 2.5057 0.2980 41983TIP3 OH282522 7.787 7.036 3.786 0.2210 -0.4480 0.2177 41983TIP3 H182523 7.769 7.028 3.880 -1.1550 -1.6139 -0.0956 41983TIP3 H282524 7.851 6.967 3.768 0.9145 0.1453 0.3902 41984TIP3 OH282525 6.440 2.403 12.760 0.5270 -0.3700 0.3660 41984TIP3 H182526 6.512 2.373 12.705 -0.8062 -0.8237 -1.2438 41984TIP3 H282527 6.442 2.499 12.752 0.0527 -0.4483 -0.9452 41985TIP3 OH282528 5.126 3.525 9.739 -0.1736 -0.0209 -0.3114 41985TIP3 H182529 5.165 3.601 9.782 1.0088 -1.2395 0.8918 41985TIP3 H282530 5.107 3.555 9.650 0.8087 1.5043 -0.0477 41986TIP3 OH282531 7.401 8.639 11.644 -0.2492 -0.2308 0.4108 41986TIP3 H182532 7.310 8.648 11.613 -0.2792 -2.1983 -0.1724 41986TIP3 H282533 7.393 8.592 11.727 0.2228 -0.0470 0.5619 41987TIP3 OH282534 5.718 0.422 9.951 0.1907 -0.6493 0.0149 41987TIP3 H182535 5.706 0.378 10.035 -0.4074 -0.5356 -0.0126 41987TIP3 H282536 5.792 0.376 9.910 0.1698 -1.0181 0.3906 41988TIP3 OH282537 5.696 1.026 12.087 0.1647 0.1598 0.9678 41988TIP3 H182538 5.659 0.947 12.046 1.5340 0.2716 -0.5576 41988TIP3 H282539 5.619 1.079 12.110 -0.7301 -1.0671 0.9220 41989TIP3 OH282540 11.156 6.214 1.122 0.1030 0.1624 0.0484 41989TIP3 H182541 11.206 6.234 1.201 1.9684 -1.7250 -0.5670 41989TIP3 H282542 11.073 6.260 1.134 1.2661 1.9531 1.9555 41990TIP3 OH282543 7.751 2.358 9.210 0.1874 -0.1465 0.1276 41990TIP3 H182544 7.704 2.275 9.221 -0.5121 0.3260 0.8207 41990TIP3 H282545 7.838 2.342 9.247 0.5774 -1.0106 -1.1131 41991TIP3 OH282546 3.840 1.527 8.742 0.0899 -0.4228 0.2159 41991TIP3 H182547 3.934 1.512 8.736 0.1463 0.0708 -0.1731 41991TIP3 H282548 3.803 1.441 8.762 0.5918 -0.6811 0.0424 41992TIP3 OH282549 11.317 9.204 2.194 -0.2231 0.0537 -0.6988 41992TIP3 H182550 11.253 9.199 2.265 0.1682 0.5847 -0.2984 41992TIP3 H282551 11.272 9.248 2.123 -0.2944 0.4829 -0.3949 41993TIP3 OH282552 6.813 10.889 4.728 0.4633 -0.4727 -0.4739 41993TIP3 H182553 6.872 10.830 4.776 0.5208 -0.5171 -0.5969 41993TIP3 H282554 6.764 10.831 4.670 -0.4934 -0.5753 0.4186 41994TIP3 OH282555 3.655 6.646 12.621 -0.1566 0.1758 -0.1400 41994TIP3 H182556 3.692 6.698 12.550 0.4315 1.5211 1.0750 41994TIP3 H282557 3.644 6.558 12.585 0.8498 0.6295 -1.6304 41995TIP3 OH282558 10.000 3.510 8.832 0.0957 0.1047 0.1668 41995TIP3 H182559 10.036 3.422 8.833 -1.0302 -0.3790 1.5476 41995TIP3 H282560 10.073 3.566 8.806 0.6121 -1.2979 -1.5602 41996TIP3 OH282561 2.647 5.317 12.932 0.5317 0.2325 -0.3707 41996TIP3 H182562 2.565 5.336 12.976 -0.2254 -1.4300 -0.9716 41996TIP3 H282563 2.631 5.234 12.886 2.9659 -0.9066 0.6513 41997TIP3 OH282564 11.535 8.646 11.795 -0.6937 0.2420 -0.4781 41997TIP3 H182565 11.575 8.650 11.708 -0.3931 0.4584 -0.3303 41997TIP3 H282566 11.608 8.657 11.856 -0.5051 -2.3725 -0.1122 41998TIP3 OH282567 7.128 11.038 4.704 -0.0362 0.5692 -0.4048 41998TIP3 H182568 7.105 11.083 4.786 -1.1463 -1.3910 0.4247 41998TIP3 H282569 7.149 10.948 4.731 3.5804 0.8249 -1.8012 41999TIP3 OH282570 10.386 8.111 2.430 -0.0823 0.1291 -0.0831 41999TIP3 H182571 10.450 8.093 2.499 -0.1265 0.0229 -0.0688 41999TIP3 H282572 10.305 8.130 2.478 0.5193 2.8358 0.0108 42000TIP3 OH282573 8.626 0.581 9.632 -0.8056 -0.3910 0.2474 42000TIP3 H182574 8.575 0.531 9.568 2.0740 -0.9228 -1.8603 42000TIP3 H282575 8.621 0.672 9.601 -1.4278 -0.2420 0.7635 42001TIP3 OH282576 11.277 7.083 12.554 -0.3848 0.5328 0.3598 42001TIP3 H182577 11.218 7.095 12.628 -1.0287 -0.1719 -0.0159 42001TIP3 H282578 11.225 7.106 12.477 -0.5319 -1.0394 -0.0627 42002TIP3 OH282579 10.262 6.243 2.791 0.6254 0.0361 0.0288 42002TIP3 H182580 10.225 6.277 2.709 -0.0124 -1.0574 -0.1572 42002TIP3 H282581 10.234 6.152 2.794 1.0750 -0.0832 1.2234 42003TIP3 OH282582 7.517 3.911 11.156 0.5162 -0.2409 -0.0785 42003TIP3 H182583 7.578 3.854 11.202 1.7410 2.8155 2.4568 42003TIP3 H282584 7.572 3.978 11.115 -0.9563 0.7477 -0.5411 42004TIP3 OH282585 6.182 4.241 1.439 0.4649 0.3487 -0.4125 42004TIP3 H182586 6.261 4.190 1.456 1.2327 1.5467 -0.2474 42004TIP3 H282587 6.173 4.241 1.343 0.3907 -0.1949 -0.4043 42005TIP3 OH282588 1.430 6.431 10.387 0.4213 0.4357 -0.3740 42005TIP3 H182589 1.473 6.498 10.439 -0.8011 0.2600 0.9073 42005TIP3 H282590 1.441 6.351 10.437 -0.5212 0.2032 -0.5304 42006TIP3 OH282591 6.397 3.737 1.133 0.3854 0.1767 0.0742 42006TIP3 H182592 6.353 3.820 1.152 -0.5182 -0.3503 0.3994 42006TIP3 H282593 6.388 3.726 1.039 -0.1113 0.1185 0.1258 42007TIP3 OH282594 4.327 4.971 5.090 -0.0870 -0.1150 -0.2812 42007TIP3 H182595 4.266 5.038 5.122 0.5676 -0.8400 2.9043 42007TIP3 H282596 4.272 4.897 5.066 -0.6470 -0.7534 2.5324 42008TIP3 OH282597 5.152 5.992 3.949 0.7049 0.8939 -0.2599 42008TIP3 H182598 5.153 6.084 3.922 1.1448 1.1399 0.5816 42008TIP3 H282599 5.061 5.976 3.974 0.6472 1.1214 -0.3196 42009TIP3 OH282600 4.114 1.393 11.649 -0.1477 -0.6192 0.2950 42009TIP3 H182601 4.198 1.389 11.605 0.5852 -0.3802 1.6166 42009TIP3 H282602 4.050 1.406 11.579 1.1303 1.4014 -0.5759 42010TIP3 OH282603 0.711 3.999 10.172 0.6608 0.2862 0.2852 42010TIP3 H182604 0.678 3.935 10.109 0.2250 -0.0868 0.8846 42010TIP3 H282605 0.633 4.040 10.208 0.9366 2.3197 -1.2242 42011TIP3 OH282606 8.697 3.087 12.025 -0.0775 0.4585 -0.1171 42011TIP3 H182607 8.610 3.095 11.985 0.5312 3.0916 -1.1391 42011TIP3 H282608 8.685 3.119 12.115 0.0996 2.5129 -0.7754 42012TIP3 OH282609 7.696 5.587 3.780 -0.3581 0.0516 0.2429 42012TIP3 H182610 7.718 5.510 3.728 -0.5567 0.9088 -1.2006 42012TIP3 H282611 7.622 5.626 3.733 0.0671 1.3868 0.6294 42013TIP3 OH282612 0.152 9.621 8.421 -0.1199 -0.5533 -0.3396 42013TIP3 H182613 0.132 9.704 8.378 0.2029 -0.4756 -0.3462 42013TIP3 H282614 0.193 9.568 8.352 0.4441 -0.4117 -0.1258 42014TIP3 OH282615 2.356 5.626 3.445 -0.0149 0.4390 0.1851 42014TIP3 H182616 2.376 5.696 3.506 -0.7818 1.8528 -1.1148 42014TIP3 H282617 2.274 5.588 3.477 -1.0949 2.0020 -0.5881 42015TIP3 OH282618 0.513 7.340 3.171 -0.3893 0.6310 0.4954 42015TIP3 H182619 0.466 7.271 3.125 1.7736 -2.1578 2.1832 42015TIP3 H282620 0.595 7.351 3.123 0.1782 0.5244 1.4100 42016TIP3 OH282621 11.657 10.714 0.982 -0.1083 0.1753 -0.0142 42016TIP3 H182622 11.705 10.637 0.951 -0.3284 0.1187 -0.2195 42016TIP3 H282623 11.718 10.787 0.968 0.0839 0.0454 0.1412 42017TIP3 OH282624 8.192 4.426 11.563 0.0006 0.5472 -0.2206 42017TIP3 H182625 8.101 4.396 11.562 -0.1635 1.0451 -0.4063 42017TIP3 H282626 8.196 4.492 11.632 0.4005 -0.0169 0.3026 42018TIP3 OH282627 4.423 7.402 9.586 0.3576 -0.3119 0.0839 42018TIP3 H182628 4.425 7.489 9.545 -0.1523 -1.0981 -1.7306 42018TIP3 H282629 4.345 7.403 9.641 -0.2268 0.0801 -0.7162 42019TIP3 OH282630 4.349 4.015 2.679 0.1725 -0.5149 -0.7231 42019TIP3 H182631 4.300 3.936 2.657 -0.3364 -0.2368 -0.5914 42019TIP3 H282632 4.418 3.985 2.737 -0.5427 -0.7369 0.0241 42020TIP3 OH282633 7.346 4.666 4.196 0.2670 0.0527 -0.3203 42020TIP3 H182634 7.332 4.658 4.290 -1.3070 -1.6937 -0.6242 42020TIP3 H282635 7.348 4.575 4.165 -0.1741 0.6049 -2.0835 42021TIP3 OH282636 9.416 2.770 0.611 -0.7333 0.0763 -0.5272 42021TIP3 H182637 9.415 2.853 0.660 -0.8933 0.0594 -0.4995 42021TIP3 H282638 9.450 2.706 0.673 -1.3675 -0.0341 -0.2877 42022TIP3 OH282639 0.492 3.789 12.490 0.2149 -0.4444 -0.2327 42022TIP3 H182640 0.514 3.862 12.432 -0.9176 0.4669 0.4547 42022TIP3 H282641 0.482 3.829 12.577 0.7448 -1.6098 0.3905 42023TIP3 OH282642 4.257 2.780 10.308 -0.9900 -0.5019 -0.5829 42023TIP3 H182643 4.226 2.719 10.242 -1.9417 -1.4424 0.6880 42023TIP3 H282644 4.181 2.833 10.330 -0.3282 0.7331 -1.2149 42024TIP3 OH282645 10.527 0.342 0.912 -0.7338 -0.0577 0.4529 42024TIP3 H182646 10.548 0.389 0.831 -0.2456 -0.9415 0.0530 42024TIP3 H282647 10.612 0.325 0.952 -0.7978 -1.6695 -0.0362 42025TIP3 OH282648 10.698 1.572 8.575 0.5871 -0.0815 0.3566 42025TIP3 H182649 10.768 1.594 8.514 0.7575 0.2131 0.6634 42025TIP3 H282650 10.689 1.477 8.567 0.5546 -0.0395 -0.1872 42026TIP3 OH282651 7.690 11.059 3.743 0.3983 -0.2106 -0.1918 42026TIP3 H182652 7.747 11.019 3.677 0.9269 0.2656 -0.0387 42026TIP3 H282653 7.634 10.988 3.774 2.5567 -1.3341 1.4111 42027TIP3 OH282654 5.837 10.535 9.446 0.1396 0.5879 0.0563 42027TIP3 H182655 5.907 10.556 9.507 -0.2322 0.4518 0.5377 42027TIP3 H282656 5.815 10.619 9.405 0.5061 0.6489 -0.0167 42028TIP3 OH282657 9.741 5.098 10.925 -0.5017 0.5320 -0.8100 42028TIP3 H182658 9.695 5.039 10.984 0.8798 1.4158 1.2820 42028TIP3 H282659 9.672 5.150 10.884 -1.5287 -0.1603 0.0025 42029TIP3 OH282660 5.404 8.388 2.632 0.6115 0.6185 -0.5421 42029TIP3 H182661 5.343 8.436 2.688 -0.0472 -1.7747 0.9394 42029TIP3 H282662 5.464 8.345 2.692 1.2111 -0.3504 -1.7733 42030TIP3 OH282663 2.721 0.084 2.317 0.3659 -0.3493 0.3508 42030TIP3 H182664 2.772 0.138 2.379 1.8258 -2.2958 0.9566 42030TIP3 H282665 2.786 0.052 2.254 -0.2612 -2.0685 0.5245 42031TIP3 OH282666 9.228 3.894 9.910 -0.5563 0.0389 -0.1355 42031TIP3 H182667 9.155 3.832 9.920 0.2965 -1.1134 -0.7402 42031TIP3 H282668 9.255 3.914 9.999 -0.9616 -0.3365 0.0762 42032TIP3 OH282669 10.279 2.959 10.595 -0.2361 -0.4542 0.1251 42032TIP3 H182670 10.359 2.960 10.543 -0.3081 2.6994 -0.1165 42032TIP3 H282671 10.238 2.875 10.574 -0.0717 0.3358 -4.7179 42033TIP3 OH282672 9.087 6.592 10.265 0.8181 -0.1536 0.2633 42033TIP3 H182673 9.095 6.564 10.174 1.0896 -0.1372 0.2820 42033TIP3 H282674 9.100 6.511 10.315 -0.5664 -0.4089 0.2581 42034TIP3 OH282675 9.225 5.409 9.697 -0.2322 0.6649 0.7728 42034TIP3 H182676 9.203 5.317 9.683 0.8832 0.4922 0.0126 42034TIP3 H282677 9.149 5.445 9.741 -0.5645 -0.6966 1.3681 42035TIP3 OH282678 11.323 4.039 2.138 0.0500 0.1080 0.1642 42035TIP3 H182679 11.335 4.013 2.047 -1.8357 -0.3856 0.0162 42035TIP3 H282680 11.232 4.017 2.158 -0.3375 2.4854 1.4280 42036TIP3 OH282681 6.481 2.047 11.407 -0.2591 0.1309 -0.8770 42036TIP3 H182682 6.418 2.066 11.337 0.4377 4.0390 -0.6548 42036TIP3 H282683 6.427 2.012 11.478 -1.7842 0.8984 -1.5923 42037TIP3 OH282684 10.157 9.640 11.605 0.3310 -0.0848 -0.0842 42037TIP3 H182685 10.073 9.605 11.574 0.2358 -0.4003 0.4967 42037TIP3 H282686 10.142 9.656 11.698 1.1895 -1.0326 0.2368 42038TIP3 OH282687 11.819 1.753 1.160 -0.2643 -0.2051 0.1342 42038TIP3 H182688 11.812 1.796 1.075 3.6873 -3.1391 -2.0032 42038TIP3 H282689 11.764 1.675 1.152 0.7806 -0.9318 -0.1101 42039TIP3 OH282690 8.917 11.331 4.533 0.0665 0.3669 0.6363 42039TIP3 H182691 8.865 11.309 4.455 1.7839 -0.8974 -0.2374 42039TIP3 H282692 8.890 11.420 4.556 -1.4090 0.2896 -0.6360 42040TIP3 OH282693 3.990 1.746 4.181 0.1888 -0.3698 0.1357 42040TIP3 H182694 4.057 1.736 4.249 -0.3615 0.7082 0.8630 42040TIP3 H282695 3.943 1.826 4.205 -0.2831 -0.1896 -1.2985 42041TIP3 OH282696 10.847 5.868 10.760 0.1236 -0.6884 0.1828 42041TIP3 H182697 10.865 5.951 10.804 1.1460 -1.5342 1.4224 42041TIP3 H282698 10.839 5.891 10.668 -0.5199 0.9118 0.6036 42042TIP3 OH282699 5.582 0.315 2.056 -0.1896 -0.0526 0.6946 42042TIP3 H182700 5.575 0.342 1.964 1.7815 1.1444 0.8525 42042TIP3 H282701 5.635 0.235 2.053 -1.2587 -0.7899 0.7175 42043TIP3 OH282702 8.944 0.330 0.840 -0.1230 0.6291 0.0382 42043TIP3 H182703 9.008 0.259 0.834 0.0075 0.8490 -1.7074 42043TIP3 H282704 8.885 0.303 0.910 -1.2210 -2.1580 -1.8152 42044TIP3 OH282705 7.040 7.547 0.565 0.3254 0.3196 -0.3428 42044TIP3 H182706 6.980 7.479 0.597 1.5215 -0.8904 -0.5908 42044TIP3 H282707 7.086 7.576 0.644 -0.3563 1.0346 -0.1991 42045TIP3 OH282708 10.343 3.325 10.102 -0.6893 -0.0164 0.2436 42045TIP3 H182709 10.341 3.334 10.197 1.2167 -2.5244 0.6350 42045TIP3 H282710 10.389 3.403 10.071 -1.7216 1.0460 1.2787 42046TIP3 OH282711 2.532 0.497 12.611 0.4674 0.4306 -0.5322 42046TIP3 H182712 2.489 0.579 12.588 1.3557 0.6776 -1.4045 42046TIP3 H282713 2.507 0.436 12.542 -0.4089 -0.1321 0.2602 42047TIP3 OH282714 5.485 7.918 3.389 0.4783 -0.0454 -0.6381 42047TIP3 H182715 5.432 7.933 3.311 -1.1789 -1.9731 0.0279 42047TIP3 H282716 5.545 7.847 3.365 -0.0766 -0.6843 -0.1551 42048TIP3 OH282717 8.887 11.773 12.742 -0.7198 -0.8164 0.4756 42048TIP3 H182718 8.885 11.791 12.648 0.6650 0.2746 0.6327 42048TIP3 H282719 8.796 11.786 12.771 -0.8223 0.6441 -0.4003 42049TIP3 OH282720 5.919 6.301 0.115 0.3521 -0.2315 -0.0388 42049TIP3 H182721 6.004 6.257 0.112 0.0991 -0.8313 1.1033 42049TIP3 H282722 5.901 6.312 0.208 -0.1814 1.1728 -0.2832 42050TIP3 OH282723 7.675 0.872 12.389 0.4333 -0.2221 0.0247 42050TIP3 H182724 7.672 0.864 12.484 0.7790 -0.7021 0.0007 42050TIP3 H282725 7.741 0.809 12.362 0.7207 0.2840 -0.4913 42051TIP3 OH282726 4.009 5.511 12.584 -0.4431 0.4406 -0.8716 42051TIP3 H182727 3.972 5.540 12.667 -0.3335 0.7688 -0.9365 42051TIP3 H282728 3.971 5.424 12.570 -1.2918 0.8147 -1.0003 42052TIP3 OH282729 2.129 3.033 3.828 0.1175 0.9141 0.2959 42052TIP3 H182730 2.158 3.099 3.891 -0.1842 -0.0191 1.4544 42052TIP3 H282731 2.049 3.070 3.790 1.1681 2.1949 -0.7643 42053TIP3 OH282732 6.156 1.726 3.573 -0.4431 -0.2419 -0.0656 42053TIP3 H182733 6.221 1.733 3.504 0.4674 -1.4786 0.6315 42053TIP3 H282734 6.193 1.773 3.648 -0.3230 -0.9734 0.3438 42054TIP3 OH282735 7.858 8.575 1.986 -0.0393 0.2351 0.0407 42054TIP3 H182736 7.788 8.626 2.025 -0.2932 -0.3524 0.3618 42054TIP3 H282737 7.939 8.612 2.021 -0.2236 0.3939 0.2898 42055TIP3 OH282738 0.199 2.467 12.545 -0.1517 -0.2889 0.3110 42055TIP3 H182739 0.271 2.483 12.484 -0.5818 -0.1679 -0.1732 42055TIP3 H282740 0.148 2.398 12.503 -1.0360 0.5210 0.0221 42056TIP3 OH282741 4.273 9.870 2.525 0.2243 0.1737 0.0501 42056TIP3 H182742 4.212 9.810 2.482 -1.3236 2.7841 -1.7156 42056TIP3 H282743 4.237 9.881 2.613 0.2416 -1.0667 0.2253 42057TIP3 OH282744 4.871 7.457 0.768 -0.0096 -0.8618 -0.2493 42057TIP3 H182745 4.872 7.421 0.680 2.1942 -0.4696 -0.4462 42057TIP3 H282746 4.785 7.435 0.803 -0.3339 -2.3985 -1.9225 42058TIP3 OH282747 3.494 7.021 10.391 0.2416 0.2753 0.0598 42058TIP3 H182748 3.576 6.973 10.408 -1.0197 -2.0365 -0.0474 42058TIP3 H282749 3.482 7.015 10.296 -0.1245 0.5291 0.0879 42059TIP3 OH282750 3.207 9.609 3.433 0.2583 -0.3058 0.1772 42059TIP3 H182751 3.295 9.619 3.470 -0.0596 1.6407 0.5006 42059TIP3 H282752 3.221 9.561 3.351 2.1664 2.9514 -1.6163 42060TIP3 OH282753 2.077 1.346 8.064 0.2462 -0.5109 -0.3623 42060TIP3 H182754 2.018 1.293 8.010 -0.3580 -1.0261 0.7686 42060TIP3 H282755 2.073 1.433 8.025 0.4534 -1.0399 -1.6249 42061TIP3 OH282756 6.220 1.967 4.269 -0.5171 0.5953 0.1843 42061TIP3 H182757 6.257 1.879 4.272 1.7828 1.4600 -0.6993 42061TIP3 H282758 6.242 2.000 4.182 0.4569 2.7365 1.1536 42062TIP3 OH282759 10.295 7.004 11.007 0.7048 -0.3725 -0.2344 42062TIP3 H182760 10.288 6.936 11.074 2.2887 -0.5614 -0.2329 42062TIP3 H282761 10.298 6.956 10.924 2.0814 -0.3563 -0.2191 42063TIP3 OH282762 11.392 0.138 2.019 0.0777 0.0074 -0.0557 42063TIP3 H182763 11.484 0.114 2.029 0.3998 1.2968 0.1824 42063TIP3 H282764 11.362 0.154 2.109 0.3041 2.0001 -0.3094 42064TIP3 OH282765 9.598 5.457 12.984 0.3076 -0.1981 -0.6571 42064TIP3 H182766 9.557 5.377 13.017 0.5466 0.4482 1.3288 42064TIP3 H282767 9.530 5.500 12.933 -1.2676 0.3754 1.7798 42065TIP3 OH282768 7.105 6.010 12.371 0.0515 -0.5875 0.5268 42065TIP3 H182769 7.081 5.956 12.296 -0.1831 -0.3744 0.4451 42065TIP3 H282770 7.096 5.953 12.447 -0.0844 -0.6952 0.4302 42066TIP3 OH282771 3.077 5.642 11.327 0.1124 0.1674 -0.3859 42066TIP3 H182772 3.025 5.691 11.263 0.2818 0.4565 -0.3030 42066TIP3 H282773 3.084 5.554 11.290 -0.0693 0.2465 -0.6060 42067TIP3 OH282774 2.606 11.294 10.700 -0.3032 0.1804 -0.6584 42067TIP3 H182775 2.683 11.236 10.700 -1.6965 -2.0748 3.5149 42067TIP3 H282776 2.546 11.253 10.638 0.6312 0.1172 -1.5474 42068TIP3 OH282777 10.555 10.337 1.582 -0.0418 -0.6028 0.2957 42068TIP3 H182778 10.483 10.362 1.640 0.0989 -1.6655 0.9557 42068TIP3 H282779 10.584 10.252 1.615 2.0490 0.1462 0.5395 42069TIP3 OH282780 8.068 6.900 0.766 -0.1759 0.1046 -0.2474 42069TIP3 H182781 8.070 6.825 0.825 -0.8291 -0.7973 -1.3510 42069TIP3 H282782 8.051 6.975 0.824 0.9774 -0.5006 0.9271 42070TIP3 OH282783 1.822 11.659 11.291 0.2742 -0.2755 0.4841 42070TIP3 H182784 1.822 11.750 11.321 0.8954 -0.4059 0.9100 42070TIP3 H282785 1.793 11.609 11.368 -1.2184 -0.3389 -0.1023 42071TIP3 OH282786 4.081 11.401 0.198 0.3176 0.0694 -0.4658 42071TIP3 H182787 3.997 11.420 0.156 0.0731 1.5450 0.6206 42071TIP3 H282788 4.059 11.376 0.287 0.9770 -0.8881 -0.5475 42072TIP3 OH282789 7.075 5.545 11.630 -0.4326 0.9151 -0.4025 42072TIP3 H182790 7.000 5.552 11.571 0.3981 0.1311 -1.5878 42072TIP3 H282791 7.075 5.453 11.657 -0.2169 1.0449 0.0408 42073TIP3 OH282792 11.422 11.155 2.834 -0.2897 -0.5185 -0.1876 42073TIP3 H182793 11.488 11.152 2.903 -0.3903 -2.5938 -0.1092 42073TIP3 H282794 11.375 11.072 2.843 -3.0413 0.9343 -0.1381 42074TIP3 OH282795 10.751 11.014 11.373 -0.1854 0.2882 0.3642 42074TIP3 H182796 10.808 10.941 11.399 -0.4229 -0.3556 -0.8586 42074TIP3 H282797 10.771 11.083 11.437 2.7189 0.4544 -0.5611 42075TIP3 OH282798 7.255 0.797 10.212 0.2381 0.3530 0.2906 42075TIP3 H182799 7.160 0.808 10.203 0.0475 0.3205 1.9662 42075TIP3 H282800 7.288 0.803 10.123 -1.3596 0.1889 -0.3501 42076TIP3 OH282801 7.796 6.835 2.257 0.0644 -0.3868 -0.0632 42076TIP3 H182802 7.747 6.914 2.235 -0.3447 -0.6725 -0.1939 42076TIP3 H282803 7.834 6.854 2.343 -1.5882 -0.7383 0.7957 42077TIP3 OH282804 1.656 5.762 13.067 -0.1196 -0.5256 -0.1718 42077TIP3 H182805 1.690 5.786 12.981 0.4366 -0.6110 0.0207 42077TIP3 H282806 1.621 5.674 13.056 1.0025 -0.9931 -0.0283 42078TIP3 OH282807 6.772 0.350 1.954 0.2223 0.1245 0.7957 42078TIP3 H182808 6.782 0.286 2.025 0.3240 -1.3887 -0.5197 42078TIP3 H282809 6.747 0.298 1.878 -3.2552 2.0413 0.4193 42079TIP3 OH282810 11.670 3.652 11.062 0.1452 -0.1363 0.0443 42079TIP3 H182811 11.713 3.723 11.016 2.8161 -1.9154 -0.4487 42079TIP3 H282812 11.741 3.602 11.102 -1.7831 -1.1168 2.5110 42080TIP3 OH282813 3.783 2.284 11.100 -0.0003 -0.2106 -0.0167 42080TIP3 H182814 3.756 2.192 11.091 -2.2672 0.2837 1.0852 42080TIP3 H282815 3.701 2.333 11.103 1.1598 1.8547 -0.3504 42081TIP3 OH282816 7.222 6.538 0.266 -0.5494 -0.5842 0.1081 42081TIP3 H182817 7.290 6.471 0.265 -0.5511 -0.6010 0.7706 42081TIP3 H282818 7.230 6.580 0.352 -0.0882 0.7397 -0.5421 42082TIP3 OH282819 4.788 6.866 2.691 0.3053 -0.2436 -0.2480 42082TIP3 H182820 4.806 6.954 2.725 0.2981 -0.2106 -0.3304 42082TIP3 H282821 4.760 6.880 2.601 -0.7690 -0.2258 0.0646 42083TIP3 OH282822 4.779 5.583 0.423 0.0714 -0.2902 -0.2237 42083TIP3 H182823 4.870 5.602 0.400 0.1247 -1.6677 -1.2899 42083TIP3 H282824 4.733 5.584 0.339 -0.5366 -1.3759 0.0822 42084TIP3 OH282825 5.761 8.180 3.409 0.4171 0.2710 -0.1655 42084TIP3 H182826 5.790 8.098 3.371 -0.7114 -0.7596 1.0955 42084TIP3 H282827 5.774 8.169 3.503 -3.3531 -0.0722 0.4683 42085TIP3 OH282828 4.815 2.413 9.425 0.7990 0.0167 -0.4562 42085TIP3 H182829 4.722 2.405 9.448 0.6411 0.4118 -0.9487 42085TIP3 H282830 4.843 2.323 9.408 0.1917 0.0198 -1.5058 42086TIP3 OH282831 8.815 2.694 8.934 0.0421 -0.4126 0.7517 42086TIP3 H182832 8.775 2.728 9.014 2.1643 0.6567 1.4268 42086TIP3 H282833 8.852 2.770 8.891 1.1614 -1.3055 0.0789 42087TIP3 OH282834 11.446 7.787 4.592 0.2016 -0.0356 0.4420 42087TIP3 H182835 11.520 7.813 4.646 0.3859 -0.5954 0.4593 42087TIP3 H282836 11.480 7.789 4.502 0.7344 -1.8980 0.5631 42088TIP3 OH282837 2.760 5.797 8.844 -0.0627 -0.1507 0.4915 42088TIP3 H182838 2.763 5.866 8.912 0.8289 -0.4231 0.7513 42088TIP3 H282839 2.722 5.841 8.768 -0.8924 0.2210 1.0983 42089TIP3 OH282840 1.892 1.633 3.305 -0.3242 -0.0964 0.1778 42089TIP3 H182841 1.965 1.581 3.273 0.8075 1.5299 0.0304 42089TIP3 H282842 1.915 1.723 3.285 -0.3474 0.9109 3.9075 42090TIP3 OH282843 3.105 9.481 10.672 0.2247 -0.2412 0.2221 42090TIP3 H182844 3.189 9.474 10.626 -0.6925 -1.1876 -1.3916 42090TIP3 H282845 3.087 9.393 10.703 -0.5050 -0.2186 -0.1039 42091TIP3 OH282846 5.641 5.667 0.516 0.1225 -0.1411 0.0473 42091TIP3 H182847 5.684 5.604 0.574 0.6976 -1.8041 -2.0620 42091TIP3 H282848 5.664 5.637 0.428 -0.8493 2.1859 -1.0547 42092TIP3 OH282849 6.447 1.869 1.409 0.3213 -0.0694 0.3968 42092TIP3 H182850 6.419 1.863 1.501 0.2988 1.0884 0.4863 42092TIP3 H282851 6.370 1.840 1.359 -0.4498 1.3552 0.6964 42093TIP3 OH282852 10.047 0.103 4.906 -0.4844 -0.0848 0.5145 42093TIP3 H182853 9.969 0.124 4.957 -1.0328 0.2815 -0.4484 42093TIP3 H282854 10.064 0.182 4.854 0.6585 -0.0790 0.8674 42094TIP3 OH282855 10.328 0.187 0.392 0.4680 -0.0828 0.1365 42094TIP3 H182856 10.417 0.153 0.384 -0.3564 -2.5372 0.4347 42094TIP3 H282857 10.294 0.186 0.302 0.7349 0.8538 0.0223 42095TIP3 OH282858 9.227 0.047 13.195 0.1135 0.1197 0.1856 42095TIP3 H182859 9.178 0.099 13.131 0.5612 0.2073 -0.0941 42095TIP3 H282860 9.216 -0.043 13.165 2.0518 0.2904 -1.2938 42096TIP3 OH282861 8.074 10.082 0.809 0.0213 0.1023 0.2105 42096TIP3 H182862 8.163 10.050 0.793 0.3132 1.2404 -0.5601 42096TIP3 H282863 8.020 10.040 0.742 0.0579 -0.2339 0.3910 42097TIP3 OH282864 8.157 2.377 1.040 -0.4108 0.5116 -0.2885 42097TIP3 H182865 8.206 2.456 1.015 1.1995 -0.0112 0.9959 42097TIP3 H282866 8.077 2.411 1.080 -0.1277 1.4812 -0.5084 42098TIP3 OH282867 5.270 9.028 1.514 0.1486 0.4267 0.4023 42098TIP3 H182868 5.277 9.122 1.529 2.5815 -0.0557 3.6160 42098TIP3 H282869 5.354 9.004 1.474 -0.0687 -0.4711 0.4699 42099TIP3 OH282870 4.532 10.856 8.481 0.0606 -0.7468 0.4835 42099TIP3 H182871 4.619 10.817 8.493 0.9930 0.8013 -0.6597 42099TIP3 H282872 4.506 10.828 8.393 0.6663 0.9065 -0.2806 42100TIP3 OH282873 5.073 6.295 1.976 0.1013 -0.5913 0.1894 42100TIP3 H182874 5.128 6.323 2.049 2.0675 -1.9239 -0.7082 42100TIP3 H282875 5.039 6.209 2.003 1.3733 -1.4011 -0.6682 42101TIP3 OH282876 10.029 10.046 2.992 -0.6746 -0.2863 0.6939 42101TIP3 H182877 9.941 10.023 3.020 -0.1672 0.5561 3.2450 42101TIP3 H282878 10.037 10.139 3.010 0.3558 -0.0780 -0.6602 42102TIP3 OH282879 0.550 10.361 8.760 -0.5599 -0.0519 -0.1714 42102TIP3 H182880 0.483 10.428 8.744 0.4929 0.8435 -0.9874 42102TIP3 H282881 0.518 10.313 8.837 -1.1295 1.6907 0.7366 42103TIP3 OH282882 4.196 2.270 3.620 -0.1223 -0.9615 0.6597 42103TIP3 H182883 4.255 2.290 3.693 -0.0828 -0.6900 0.5523 42103TIP3 H282884 4.110 2.263 3.661 -0.3525 0.7429 0.5116 42104TIP3 OH282885 0.950 6.155 12.532 -0.1480 -0.0714 0.0456 42104TIP3 H182886 0.918 6.213 12.601 0.5156 0.6509 -0.2319 42104TIP3 H282887 0.872 6.110 12.500 -0.3022 -1.4650 2.1873 42105TIP3 OH282888 10.823 10.615 12.763 -0.0670 -0.2576 -0.0742 42105TIP3 H182889 10.890 10.657 12.817 -1.5133 1.0535 0.7489 42105TIP3 H282890 10.766 10.686 12.735 0.1034 -1.0207 -2.6346 42106TIP3 OH282891 6.715 2.332 9.033 0.1422 0.0728 0.6248 42106TIP3 H182892 6.687 2.334 8.942 -0.0083 -0.7591 0.6458 42106TIP3 H282893 6.737 2.423 9.053 -2.0538 0.6959 0.4581 42107TIP3 OH282894 7.123 10.759 11.285 0.0542 1.1821 -0.1428 42107TIP3 H182895 7.154 10.787 11.199 -0.4058 0.1771 -0.6454 42107TIP3 H282896 7.154 10.669 11.294 0.2040 1.3211 0.8007 42108TIP3 OH282897 6.512 6.284 1.594 -0.5428 -0.0156 0.5773 42108TIP3 H182898 6.532 6.321 1.508 1.6248 -0.2509 0.9342 42108TIP3 H282899 6.451 6.212 1.575 -2.1144 1.5168 -0.4539 42109TIP3 OH282900 8.873 11.720 3.589 -0.3153 -0.5944 0.5296 42109TIP3 H182901 8.788 11.686 3.563 -0.7944 1.0371 -0.1691 42109TIP3 H282902 8.929 11.705 3.514 -0.4518 -0.1271 0.3306 42110TIP3 OH282903 5.304 1.855 8.939 -0.1495 0.1383 -0.1185 42110TIP3 H182904 5.246 1.913 8.988 0.8792 0.7394 0.4406 42110TIP3 H282905 5.246 1.791 8.899 -1.1100 0.1660 1.1608 42111TIP3 OH282906 9.863 10.083 9.199 0.0151 0.0381 -0.4651 42111TIP3 H182907 9.865 10.175 9.224 -0.6591 -0.4303 1.4661 42111TIP3 H282908 9.817 10.039 9.270 -1.5703 -1.5240 -2.3145 42112TIP3 OH282909 10.044 5.162 9.749 0.1774 -0.0642 -0.4930 42112TIP3 H182910 10.126 5.199 9.783 0.9094 -1.9124 -0.1378 42112TIP3 H282911 10.044 5.072 9.780 -2.5277 0.1736 0.4026 42113TIP3 OH282912 10.956 10.853 0.659 0.2424 0.0279 -0.2790 42113TIP3 H182913 10.986 10.944 0.653 1.8315 -0.5053 -0.8273 42113TIP3 H282914 10.977 10.827 0.749 4.3473 -1.2267 -1.3957 42114TIP3 OH282915 6.122 1.495 10.806 -0.0245 0.2491 0.1925 42114TIP3 H182916 6.164 1.534 10.883 -1.2684 0.0370 1.0162 42114TIP3 H282917 6.147 1.403 10.809 1.1596 0.5415 -0.5249 42115TIP3 OH282918 5.272 7.370 2.217 0.6834 -0.3556 -0.3106 42115TIP3 H182919 5.253 7.392 2.126 -3.3305 -0.0802 0.4090 42115TIP3 H282920 5.205 7.306 2.240 2.6639 -1.7466 2.0302 42116TIP3 OH282921 5.338 10.976 9.311 0.0964 -0.1128 -0.1484 42116TIP3 H182922 5.338 11.032 9.233 1.7009 0.1631 0.0009 42116TIP3 H282923 5.385 10.898 9.284 0.3977 -0.1446 0.4499 42117TIP3 OH282924 0.760 1.846 0.115 0.1469 -0.0496 1.0462 42117TIP3 H182925 0.732 1.890 0.195 -1.0809 0.5389 0.3175 42117TIP3 H282926 0.734 1.906 0.044 0.6502 -0.8423 0.1692 42118TIP3 OH282927 4.276 2.474 12.924 -0.1783 -0.3855 0.3118 42118TIP3 H182928 4.359 2.482 12.971 -0.9431 1.8672 1.4016 42118TIP3 H282929 4.288 2.528 12.846 -0.2604 -1.0005 -0.1410 42119TIP3 OH282930 10.355 9.349 0.431 -0.1057 0.5488 0.0687 42119TIP3 H182931 10.364 9.278 0.367 0.9496 0.6081 0.1238 42119TIP3 H282932 10.302 9.415 0.386 0.4892 0.5207 -0.7083 42120TIP3 OH282933 10.772 7.300 11.423 0.2203 0.1513 0.3135 42120TIP3 H182934 10.829 7.235 11.382 1.1338 1.2805 -0.2395 42120TIP3 H282935 10.729 7.252 11.494 0.9188 -1.0392 -0.0441 42121TIP3 OH282936 4.412 1.577 3.944 0.1966 0.4575 -0.8389 42121TIP3 H182937 4.388 1.599 4.034 1.4855 1.4053 -0.6933 42121TIP3 H282938 4.504 1.604 3.937 0.6041 -1.1268 -1.9514 42122TIP3 OH282939 7.364 10.576 0.579 0.0784 0.0688 0.2403 42122TIP3 H182940 7.407 10.655 0.614 1.1423 0.4213 -1.7408 42122TIP3 H282941 7.300 10.609 0.516 0.9313 -0.6275 -1.0381 42123TIP3 OH282942 10.749 11.332 12.883 0.7642 0.2022 0.5887 42123TIP3 H182943 10.677 11.280 12.846 0.0120 -0.0868 2.3391 42123TIP3 H282944 10.828 11.298 12.841 -0.0986 0.6445 -1.5084 42124TIP3 OH282945 4.923 2.520 1.788 -0.3499 0.2732 -0.3387 42124TIP3 H182946 4.864 2.560 1.852 -0.4251 0.8672 -0.7716 42124TIP3 H282947 5.005 2.506 1.836 -0.6624 -0.0426 0.1073 42125TIP3 OH282948 10.283 11.196 10.954 0.1424 0.0687 -1.0093 42125TIP3 H182949 10.307 11.271 10.901 0.4231 0.0340 -0.9288 42125TIP3 H282950 10.188 11.187 10.941 -0.3955 2.0223 1.0262 42126TIP3 OH282951 0.585 10.968 4.917 0.5371 0.6313 0.1562 42126TIP3 H182952 0.605 11.056 4.950 1.4905 -0.0380 1.4986 42126TIP3 H282953 0.671 10.928 4.906 0.1915 0.4263 -2.1534 42127TIP3 OH282954 0.158 10.611 12.424 0.2947 -0.3894 0.6411 42127TIP3 H182955 0.152 10.541 12.359 -1.6304 1.1219 -0.9420 42127TIP3 H282956 0.226 10.670 12.390 -0.8523 0.5061 -0.1977 42128TIP3 OH282957 2.410 1.992 11.794 0.2905 0.5559 -0.0856 42128TIP3 H182958 2.368 2.017 11.712 0.5396 -0.7908 -0.6449 42128TIP3 H282959 2.491 2.043 11.797 0.3315 0.5317 -0.7281 42129TIP3 OH282960 7.000 7.879 4.887 -0.3132 0.8771 -0.4739 42129TIP3 H182961 7.028 7.837 4.969 0.8028 1.2640 -0.6388 42129TIP3 H282962 6.920 7.833 4.863 0.3118 -0.4680 -0.0915 42130TIP3 OH282963 4.908 6.398 4.260 -0.1735 -0.3277 0.0212 42130TIP3 H182964 4.931 6.391 4.167 -0.5037 -1.7867 0.0304 42130TIP3 H282965 4.959 6.330 4.303 -0.1733 0.2105 0.8913 42131TIP3 OH282966 10.891 6.867 0.246 0.5410 0.0120 -0.0027 42131TIP3 H182967 10.914 6.775 0.232 -0.1080 -0.1760 0.1418 42131TIP3 H282968 10.973 6.908 0.273 0.7678 -0.5900 0.2352 42132TIP3 OH282969 8.849 10.331 12.158 -0.4563 0.0021 -0.2130 42132TIP3 H182970 8.900 10.357 12.082 0.7006 -2.4998 -0.4018 42132TIP3 H282971 8.884 10.383 12.230 1.4354 -0.6532 -0.6120 42133TIP3 OH282972 3.585 11.353 4.809 0.1350 0.7501 -0.7407 42133TIP3 H182973 3.587 11.376 4.902 0.4939 1.3215 -0.8870 42133TIP3 H282974 3.492 11.348 4.787 0.0517 1.0570 -0.4570 42134TIP3 OH282975 2.903 1.641 3.443 0.1043 -0.0672 -0.1744 42134TIP3 H182976 2.886 1.735 3.450 -0.0517 -0.1364 0.4509 42134TIP3 H282977 2.840 1.611 3.378 -0.0644 0.2113 -0.1436 42135TIP3 OH282978 9.044 7.229 3.899 -0.3030 -0.0577 0.4266 42135TIP3 H182979 8.988 7.233 3.976 0.0885 -0.2914 0.7235 42135TIP3 H282980 9.114 7.291 3.917 0.0986 -0.5328 0.5052 42136TIP3 OH282981 5.974 3.930 12.448 0.4757 0.2380 0.3784 42136TIP3 H182982 5.952 3.972 12.365 0.3049 0.1218 0.3649 42136TIP3 H282983 5.903 3.953 12.507 1.2360 1.3946 0.8748 42137TIP3 OH282984 6.343 2.052 9.184 -0.0135 0.4500 -0.7079 42137TIP3 H182985 6.298 1.984 9.134 0.9768 -0.6243 -0.1749 42137TIP3 H282986 6.299 2.133 9.159 -2.1447 -0.5190 -0.3189 42138TIP3 OH282987 10.214 5.464 8.369 -0.5231 -0.1017 0.1522 42138TIP3 H182988 10.133 5.509 8.393 -1.4358 -2.0927 1.0538 42138TIP3 H282989 10.242 5.421 8.450 -0.1231 -1.7446 -0.8067 42139TIP3 OH282990 7.132 4.376 3.004 0.2275 -0.0533 0.5054 42139TIP3 H182991 7.076 4.299 2.993 0.5307 -0.1963 -0.0893 42139TIP3 H282992 7.072 4.446 3.031 -0.1044 -0.4079 0.6906 42140TIP3 OH282993 11.362 11.254 10.710 0.2666 0.1600 -0.1494 42140TIP3 H182994 11.437 11.287 10.661 0.8232 1.2881 1.3733 42140TIP3 H282995 11.385 11.268 10.802 -2.0054 1.0073 0.3664 42141TIP3 OH282996 7.946 8.047 3.210 0.2829 0.4050 0.5256 42141TIP3 H182997 7.911 8.016 3.293 -0.8286 -3.6332 -1.1940 42141TIP3 H282998 8.033 8.007 3.203 0.5204 0.9972 -0.1221 42142TIP3 OH282999 3.756 5.791 0.382 -0.3468 -0.0188 -0.1788 42142TIP3 H183000 3.792 5.815 0.297 -1.4158 -0.8494 -0.8911 42142TIP3 H283001 3.832 5.790 0.441 0.7857 -1.4650 -1.5570 42143TIP3 OH283002 5.264 3.941 10.056 -0.1760 -0.8436 0.0550 42143TIP3 H183003 5.350 3.930 10.016 0.1498 -3.4187 1.2360 42143TIP3 H283004 5.282 3.965 10.147 -0.6801 -1.4303 0.3212 42144TIP3 OH283005 10.171 6.119 7.737 0.0843 -0.2021 -0.4705 42144TIP3 H183006 10.080 6.125 7.708 0.3025 0.3625 -1.0723 42144TIP3 H283007 10.193 6.026 7.729 -0.4390 -0.3440 -0.3099 42145TIP3 OH283008 1.532 8.396 8.143 -0.0968 0.2646 -0.4134 42145TIP3 H183009 1.510 8.317 8.093 -0.6687 -1.2912 2.0996 42145TIP3 H283010 1.499 8.378 8.231 2.8197 1.8666 1.1462 42146TIP3 OH283011 11.344 0.397 0.738 0.4699 -0.7524 0.1796 42146TIP3 H183012 11.434 0.365 0.748 0.8701 0.7214 1.9695 42146TIP3 H283013 11.299 0.364 0.816 0.1881 0.6655 0.6397 42147TIP3 OH283014 1.004 7.532 8.736 0.3317 -0.2146 0.1702 42147TIP3 H183015 0.965 7.605 8.785 2.2882 0.2294 1.1691 42147TIP3 H283016 0.929 7.485 8.700 -1.0999 0.7720 1.6944 42148TIP3 OH283017 0.754 1.818 11.025 -0.0332 0.0566 0.3213 42148TIP3 H183018 0.758 1.747 10.961 0.9671 1.1794 -0.9545 42148TIP3 H283019 0.724 1.777 11.106 2.6659 -2.3079 0.2938 42149TIP3 OH283020 0.313 5.702 9.865 -0.4752 0.6232 0.4494 42149TIP3 H183021 0.328 5.788 9.826 -1.3920 1.3723 1.6387 42149TIP3 H283022 0.342 5.712 9.956 -0.2982 -0.4259 0.5146 42150TIP3 OH283023 6.573 11.705 0.049 0.5615 -0.0610 -0.3647 42150TIP3 H183024 6.501 11.712 -0.013 0.2710 -1.9702 -0.3005 42150TIP3 H283025 6.652 11.719 -0.003 0.2463 -0.2597 -0.8967 42151TIP3 OH283026 3.148 10.685 11.286 -0.5158 0.5841 0.3661 42151TIP3 H183027 3.228 10.736 11.272 -1.7767 2.4596 -0.3946 42151TIP3 H283028 3.091 10.711 11.214 -1.7378 -0.9095 0.7523 42152TIP3 OH283029 7.370 2.508 12.866 -0.6283 -0.1050 0.2136 42152TIP3 H183030 7.398 2.425 12.829 0.4310 -0.0625 0.8698 42152TIP3 H283031 7.401 2.506 12.957 -0.5791 0.9922 0.2428 42153TIP3 OH283032 7.085 1.928 13.092 -0.1669 -0.3102 -0.1064 42153TIP3 H183033 7.135 1.889 13.164 -0.3249 -2.2762 -0.9854 42153TIP3 H283034 7.150 1.976 13.042 0.4481 -1.0584 -0.0502 42154TIP3 OH283035 3.675 6.654 8.871 -0.0503 -0.3590 -0.2308 42154TIP3 H183036 3.667 6.590 8.942 0.9635 -3.2693 -2.5223 42154TIP3 H283037 3.769 6.671 8.864 -0.0346 -0.8336 -1.4065 42155TIP3 OH283038 9.428 1.276 11.840 -0.1289 0.5091 0.1681 42155TIP3 H183039 9.368 1.229 11.897 -0.4543 -0.7172 -1.1247 42155TIP3 H283040 9.509 1.283 11.890 0.3409 -2.5311 0.0277 42156TIP3 OH283041 4.483 6.916 10.969 0.7264 -0.5633 -0.4268 42156TIP3 H183042 4.452 7.006 10.959 0.2992 -0.4624 1.5127 42156TIP3 H283043 4.410 6.862 10.936 0.0592 -0.2299 0.4602 42157TIP3 OH283044 10.671 6.134 9.714 -0.0874 -0.2097 -0.1292 42157TIP3 H183045 10.669 6.167 9.625 0.0645 -1.8738 -0.7923 42157TIP3 H283046 10.747 6.177 9.754 0.6773 -0.4816 -1.2382 42158TIP3 OH283047 6.511 2.320 1.829 0.1648 -0.2978 0.0652 42158TIP3 H183048 6.554 2.258 1.888 -1.3464 0.4056 2.0278 42158TIP3 H283049 6.490 2.395 1.885 1.2734 1.7194 -2.0628 42159TIP3 OH283050 8.383 7.675 3.037 -0.4166 0.1480 -0.4004 42159TIP3 H183051 8.298 7.654 2.998 0.5701 0.6059 -3.0086 42159TIP3 H283052 8.421 7.590 3.058 -0.8336 -0.1559 -0.8359 42160TIP3 OH283053 4.773 7.228 5.260 -0.1025 0.0084 -0.2451 42160TIP3 H183054 4.693 7.259 5.218 0.6007 1.5187 -0.5483 42160TIP3 H283055 4.766 7.260 5.350 0.0093 -0.1511 -0.1805 42161TIP3 OH283056 11.088 10.400 11.059 -0.0319 0.4003 0.2397 42161TIP3 H183057 11.013 10.415 11.117 -0.3287 -0.8980 0.2409 42161TIP3 H283058 11.049 10.399 10.971 0.2567 1.3465 0.0911 42162TIP3 OH283059 3.920 10.434 9.077 0.3489 0.0160 -0.0596 42162TIP3 H183060 3.890 10.497 9.011 0.8922 -0.7122 -1.0386 42162TIP3 H283061 3.927 10.352 9.029 -2.8879 -1.4853 1.7634 42163TIP3 OH283062 7.905 11.310 12.638 -0.3166 -0.4375 -0.6697 42163TIP3 H183063 7.962 11.240 12.608 0.1782 -1.3812 2.1336 42163TIP3 H283064 7.823 11.266 12.660 -0.4755 0.0877 -0.1958 42164TIP3 OH283065 6.096 10.113 0.594 0.2059 0.0575 0.3793 42164TIP3 H183066 6.128 10.175 0.529 0.0993 -1.9264 -1.6745 42164TIP3 H283067 6.175 10.078 0.636 0.3003 0.9184 0.9395 42165TIP3 OH283068 1.767 7.908 4.810 0.3477 0.3460 -0.2442 42165TIP3 H183069 1.816 7.826 4.805 0.4108 0.3829 -0.2240 42165TIP3 H283070 1.685 7.889 4.764 0.5681 0.4230 -0.6648 42166TIP3 OH283071 10.106 4.364 8.505 0.8066 -0.5545 0.1424 42166TIP3 H183072 10.049 4.291 8.482 1.5356 -0.4537 -2.3480 42166TIP3 H283073 10.178 4.324 8.555 0.5913 -1.3520 -0.1751 42167TIP3 OH283074 0.657 1.530 8.953 -0.4498 0.5902 0.1429 42167TIP3 H183075 0.583 1.503 8.900 0.3492 -0.9948 -0.2167 42167TIP3 H283076 0.703 1.594 8.899 -1.3297 1.3112 0.2252 42168TIP3 OH283077 3.207 3.912 4.356 -0.1306 0.5545 -0.0990 42168TIP3 H183078 3.169 3.834 4.395 0.1771 1.2011 1.5645 42168TIP3 H283079 3.131 3.966 4.332 -0.3293 -0.0037 -0.7447 42169TIP3 OH283080 9.045 5.510 9.878 -0.0768 -0.3923 -0.6459 42169TIP3 H183081 8.965 5.560 9.860 -0.5095 -0.3643 1.1533 42169TIP3 H283082 9.039 5.487 9.971 2.6889 0.9082 -0.0271 42170TIP3 OH283083 6.870 7.981 10.284 -0.6961 -0.1344 0.0423 42170TIP3 H183084 6.861 8.072 10.255 0.3442 -0.0150 0.0547 42170TIP3 H283085 6.856 7.929 10.204 -1.4847 0.0130 0.0734 42171TIP3 OH283086 7.173 8.291 3.387 -0.4665 0.2319 -0.6940 42171TIP3 H183087 7.093 8.290 3.336 0.3524 -1.5010 -2.0385 42171TIP3 H283088 7.242 8.270 3.324 0.9417 0.7607 0.6026 42172TIP3 OH283089 9.216 6.009 11.334 -0.2472 0.0386 -0.6539 42172TIP3 H183090 9.177 6.094 11.355 -1.0413 -0.0039 -1.8705 42172TIP3 H283091 9.149 5.963 11.285 0.3665 -1.1082 -0.4617 42173TIP3 OH283092 2.576 5.124 12.753 0.2056 0.6162 0.1187 42173TIP3 H183093 2.481 5.132 12.757 0.0581 0.4061 -1.7960 42173TIP3 H283094 2.597 5.133 12.659 2.3139 3.2336 0.7052 42174TIP3 OH283095 7.403 2.916 9.600 -0.3326 0.0843 -0.1602 42174TIP3 H183096 7.473 2.897 9.664 -0.4915 -0.1285 -0.0470 42174TIP3 H283097 7.322 2.890 9.645 -0.5561 0.9840 -0.0199 42175TIP3 OH283098 7.483 5.239 9.597 0.4263 0.6314 -0.0215 42175TIP3 H183099 7.437 5.254 9.514 0.0905 1.9176 0.3771 42175TIP3 H283100 7.427 5.279 9.663 1.0601 0.2856 0.7370 42176TIP3 OH283101 3.315 8.888 9.670 0.0278 0.1576 -0.1833 42176TIP3 H183102 3.265 8.825 9.721 2.0652 1.0513 3.1772 42176TIP3 H283103 3.371 8.834 9.613 0.9535 -1.1109 1.8385 42177TIP3 OH283104 5.962 11.376 12.469 0.2594 -0.6004 -0.3902 42177TIP3 H183105 6.008 11.296 12.445 -1.3989 -1.2238 -1.6508 42177TIP3 H283106 5.930 11.360 12.558 0.7135 -0.9577 -0.2869 42178TIP3 OH283107 8.535 1.730 10.069 -0.6381 -0.2854 -1.3103 42178TIP3 H183108 8.487 1.797 10.022 -1.5198 2.4133 2.9435 42178TIP3 H283109 8.468 1.670 10.102 -0.1861 -1.2008 -1.9773 42179TIP3 OH283110 6.189 1.970 12.752 -0.2856 0.2560 0.6939 42179TIP3 H183111 6.261 1.982 12.813 0.4992 -2.9068 0.5236 42179TIP3 H283112 6.200 1.881 12.718 -0.0579 1.9899 -4.7994 42180TIP3 OH283113 2.344 3.755 12.987 -0.5335 -0.2991 -0.1260 42180TIP3 H183114 2.313 3.758 12.897 -3.0730 -0.1338 0.6716 42180TIP3 H283115 2.379 3.666 12.998 0.0242 -0.2409 -1.3087 42181TIP3 OH283116 4.380 3.225 3.723 0.2251 0.2301 0.1359 42181TIP3 H183117 4.442 3.254 3.790 0.8146 -0.7580 0.0261 42181TIP3 H283118 4.367 3.302 3.668 1.7726 0.3068 -0.1592 42182TIP3 OH283119 3.489 1.919 3.710 -0.8071 0.0058 0.1201 42182TIP3 H183120 3.428 1.920 3.636 0.2305 -0.5227 -0.7675 42182TIP3 H283121 3.534 2.003 3.706 -0.7567 -0.0188 0.1717 42183TIP3 OH283122 3.659 7.103 12.941 0.1677 0.2366 0.1292 42183TIP3 H183123 3.574 7.069 12.968 0.0447 0.5151 0.0931 42183TIP3 H283124 3.713 7.099 13.020 -0.0838 0.7158 0.3256 42184TIP3 OH283125 3.213 3.362 0.074 -0.0594 -0.8687 0.1641 42184TIP3 H183126 3.235 3.302 0.003 -1.1906 -2.4451 1.0637 42184TIP3 H283127 3.283 3.351 0.138 1.2128 0.9008 -0.8289 42185TIP3 OH283128 9.948 10.849 13.018 0.3295 0.0731 0.2754 42185TIP3 H183129 9.995 10.847 13.101 0.7210 1.1042 0.0916 42185TIP3 H283130 10.016 10.865 12.953 0.0934 -1.1659 -0.3087 42186TIP3 OH283131 7.556 0.924 10.322 -0.0780 0.0618 -0.0471 42186TIP3 H183132 7.526 1.013 10.299 0.1926 0.5881 1.5290 42186TIP3 H283133 7.527 0.912 10.412 -0.8708 -1.8240 -0.5162 42187TIP3 OH283134 7.821 9.546 5.089 -0.2115 0.4740 0.1993 42187TIP3 H183135 7.769 9.604 5.033 -0.5906 1.2960 1.3740 42187TIP3 H283136 7.769 9.536 5.168 0.1686 -0.9521 0.2913 42188TIP3 OH283137 8.365 1.835 2.119 -0.4440 0.0361 -0.1763 42188TIP3 H183138 8.382 1.885 2.199 0.6437 -0.9771 0.2474 42188TIP3 H283139 8.437 1.859 2.060 -1.6271 1.3364 -1.1730 42189TIP3 OH283140 3.710 0.457 4.094 0.0388 0.1040 -0.9170 42189TIP3 H183141 3.799 0.427 4.077 -0.2665 0.4670 -3.6973 42189TIP3 H283142 3.658 0.419 4.023 -2.0648 -0.1261 0.6420 42190TIP3 OH283143 4.583 7.221 0.164 -0.1035 -0.5852 0.1140 42190TIP3 H183144 4.539 7.306 0.161 -0.7340 -0.9122 0.0095 42190TIP3 H283145 4.668 7.240 0.204 -0.0275 0.1829 -0.3818 42191TIP3 OH283146 4.898 1.296 0.067 -0.0660 -0.0734 -0.2064 42191TIP3 H183147 4.979 1.323 0.112 -0.6104 0.8413 0.2646 42191TIP3 H283148 4.896 1.350 -0.012 -0.0915 -0.2833 -0.3503 42192TIP3 OH283149 11.021 7.771 3.286 -0.8989 -0.2604 -0.8092 42192TIP3 H183150 11.022 7.686 3.332 -1.9335 0.5416 0.7904 42192TIP3 H283151 10.976 7.752 3.204 -0.0211 -1.5118 -1.0385 42193TIP3 OH283152 6.313 3.637 13.142 -0.1359 -0.0943 -0.4722 42193TIP3 H183153 6.372 3.562 13.139 -0.5994 -0.4809 0.0029 42193TIP3 H283154 6.227 3.602 13.120 -0.2470 0.4098 -0.8515 42194TIP3 OH283155 1.677 8.136 0.855 0.0776 0.4234 -0.2290 42194TIP3 H183156 1.718 8.145 0.769 1.2495 0.0212 0.2609 42194TIP3 H283157 1.691 8.044 0.878 -0.8792 0.3460 0.0833 42195TIP3 OH283158 4.652 2.685 1.301 -0.1363 0.0946 0.3452 42195TIP3 H183159 4.616 2.739 1.371 -0.5877 0.0583 0.1379 42195TIP3 H283160 4.586 2.618 1.286 -0.3294 0.4790 -0.5632 42196TIP3 OH283161 9.510 5.002 12.680 -0.0907 0.1337 0.1894 42196TIP3 H183162 9.553 5.019 12.597 -0.3722 -0.5346 -0.1008 42196TIP3 H283163 9.580 4.974 12.738 -0.1862 -1.5385 -0.4480 42197TIP3 OH283164 0.077 8.136 12.499 0.0076 -0.2468 -0.2383 42197TIP3 H183165 0.013 8.166 12.564 1.4141 1.5044 0.4372 42197TIP3 H283166 0.037 8.158 12.415 -0.6592 0.0245 0.1364 42198TIP3 OH283167 0.469 2.153 12.878 -0.3034 -0.5556 -0.0381 42198TIP3 H183168 0.560 2.156 12.910 -0.0839 -1.1585 -0.5893 42198TIP3 H283169 0.443 2.062 12.887 -0.8043 -0.4157 -0.0339 42199TIP3 OH283170 7.474 10.539 4.035 -0.2957 -0.5635 0.3607 42199TIP3 H183171 7.470 10.445 4.053 1.1516 -0.6427 0.3619 42199TIP3 H283172 7.463 10.545 3.940 -3.2315 -0.4847 0.6177 42200TIP3 OH283173 6.337 4.481 10.800 0.4362 0.6957 -0.6668 42200TIP3 H183174 6.345 4.397 10.845 -0.4808 0.3079 -1.2114 42200TIP3 H283175 6.348 4.460 10.707 1.2360 1.3376 -0.7376 42201TIP3 OH283176 11.225 3.317 11.436 -0.0079 -0.1274 -0.1216 42201TIP3 H183177 11.235 3.222 11.429 -2.1172 -0.3601 -0.6383 42201TIP3 H283178 11.159 3.329 11.504 -2.0367 0.7787 -2.1380 42202TIP3 OH283179 1.984 8.808 9.951 -0.4222 -0.0584 0.2465 42202TIP3 H183180 1.984 8.845 10.039 -0.4301 0.6425 -0.0428 42202TIP3 H283181 2.075 8.814 9.922 -0.4636 -0.0679 0.1129 42203TIP3 OH283182 4.377 6.296 1.741 0.0832 -0.3398 -0.2383 42203TIP3 H183183 4.363 6.337 1.827 -1.0661 1.0511 -1.0417 42203TIP3 H283184 4.403 6.368 1.684 -1.3825 -0.8061 -1.5518 42204TIP3 OH283185 3.797 3.905 10.415 0.0572 -0.3427 0.3990 42204TIP3 H183186 3.782 3.966 10.487 1.5302 -0.2937 0.7021 42204TIP3 H283187 3.864 3.845 10.447 -0.8179 -1.6827 -0.1671 42205TIP3 OH283188 2.864 2.325 1.620 -0.1862 -0.3167 -0.4037 42205TIP3 H183189 2.772 2.301 1.624 -0.3876 0.6256 2.0847 42205TIP3 H283190 2.911 2.242 1.613 -1.1724 -0.8689 -0.5794 42206TIP3 OH283191 1.102 11.519 3.750 0.2757 -0.2160 -0.8538 42206TIP3 H183192 1.117 11.442 3.805 -0.8914 -1.2858 -1.9305 42206TIP3 H283193 1.134 11.492 3.663 2.8436 1.7118 -0.6323 42207TIP3 OH283194 8.966 11.262 1.793 -0.2141 -0.0766 0.0869 42207TIP3 H183195 8.896 11.205 1.762 0.0992 -0.1056 -0.5901 42207TIP3 H283196 9.041 11.204 1.804 0.8084 0.4769 -2.8543 42208TIP3 OH283197 6.794 7.713 12.668 -0.3575 -0.4872 0.1775 42208TIP3 H183198 6.866 7.776 12.675 0.5946 -1.7153 2.5181 42208TIP3 H283199 6.717 7.767 12.650 0.8733 1.0196 -0.8270 42209TIP3 OH283200 1.077 2.599 9.389 0.1344 -0.2282 0.8208 42209TIP3 H183201 1.088 2.644 9.305 0.8318 0.7089 1.3917 42209TIP3 H283202 1.017 2.527 9.370 -0.6318 0.6568 -0.2288 42210TIP3 OH283203 2.703 4.488 2.810 -0.3353 0.2094 -0.1428 42210TIP3 H183204 2.742 4.545 2.876 -1.1759 -0.3789 0.9031 42210TIP3 H283205 2.608 4.499 2.822 -0.6238 -2.8367 1.5091 42211TIP3 OH283206 5.101 3.743 4.787 0.1069 -0.1891 0.2457 42211TIP3 H183207 5.099 3.826 4.834 2.2514 -0.3395 0.7017 42211TIP3 H283208 5.103 3.677 4.856 -1.1306 -0.6283 -0.1156 42212TIP3 OH283209 5.626 0.356 2.542 0.2568 -0.8307 -0.2190 42212TIP3 H183210 5.620 0.451 2.536 -2.8219 -0.6770 2.6158 42212TIP3 H283211 5.572 0.323 2.470 -1.2006 -0.3049 0.6042 42213TIP3 OH283212 4.879 11.756 3.995 -0.2795 -0.6908 -0.1923 42213TIP3 H183213 4.822 11.744 4.071 -1.4462 -0.3412 -0.9729 42213TIP3 H283214 4.819 11.782 3.925 0.6810 -1.5265 -1.3650 42214TIP3 OH283215 11.054 6.738 1.990 0.1307 0.0601 0.0129 42214TIP3 H183216 10.981 6.799 1.993 0.8481 0.9210 0.8985 42214TIP3 H283217 11.131 6.793 2.007 0.9784 -0.8221 -0.8984 42215TIP3 OH283218 11.358 0.009 11.651 0.1340 -0.1013 0.5583 42215TIP3 H183219 11.389 0.095 11.679 -1.5835 0.3177 1.2825 42215TIP3 H283220 11.359 -0.045 11.730 0.6294 -0.5794 0.2320 42216TIP3 OH283221 3.774 7.061 2.037 -0.1976 -0.3939 0.6956 42216TIP3 H183222 3.810 7.006 1.968 0.8009 0.9152 0.1166 42216TIP3 H283223 3.817 7.146 2.025 -2.1068 0.7077 1.1740 42217TIP3 OH283224 4.494 11.289 9.637 0.0935 -0.1557 -0.4272 42217TIP3 H183225 4.457 11.286 9.549 -0.0168 -1.7780 -0.3599 42217TIP3 H283226 4.460 11.210 9.680 -1.4646 1.5743 1.7463 42218TIP3 OH283227 2.417 11.277 9.847 0.4845 -0.3630 -0.3501 42218TIP3 H183228 2.429 11.334 9.770 -0.9256 -0.8341 -0.9428 42218TIP3 H283229 2.338 11.310 9.889 2.0990 0.9294 1.8882 42219TIP3 OH283230 11.018 7.879 8.551 -0.1840 0.2676 -0.1184 42219TIP3 H183231 11.088 7.826 8.589 0.0402 0.2821 -0.5084 42219TIP3 H283232 11.062 7.958 8.519 -0.3689 0.2458 -0.4268 42220TIP3 OH283233 11.727 1.578 9.986 0.1465 0.0539 0.0920 42220TIP3 H183234 11.812 1.596 10.026 -0.2689 -1.1817 1.5976 42220TIP3 H283235 11.691 1.665 9.966 1.3544 0.6163 0.2717 42221TIP3 OH283236 3.281 11.216 10.558 0.4488 0.0293 0.1611 42221TIP3 H183237 3.195 11.194 10.594 1.0585 -1.6715 0.6955 42221TIP3 H283238 3.339 11.220 10.634 0.5740 2.9002 0.0063 42222TIP3 OH283239 11.025 5.928 3.638 -0.7070 0.3240 -0.2207 42222TIP3 H183240 11.022 5.863 3.568 -0.8788 -0.5512 0.5895 42222TIP3 H283241 11.118 5.948 3.649 -0.7427 1.2961 -1.4296 42223TIP3 OH283242 9.513 3.527 3.037 0.3714 -0.6019 0.6178 42223TIP3 H183243 9.549 3.586 2.970 -2.6946 0.8888 0.1127 42223TIP3 H283244 9.501 3.443 2.991 1.5586 -0.6496 0.3588 42224TIP3 OH283245 2.416 7.803 0.285 0.0425 0.3768 -0.4744 42224TIP3 H183246 2.447 7.744 0.354 -0.6265 -0.0521 -0.5338 42224TIP3 H283247 2.334 7.838 0.319 -0.3772 0.0335 -1.1239 42225TIP3 OH283248 4.934 10.103 9.892 0.2510 0.4641 0.1740 42225TIP3 H183249 4.849 10.072 9.862 0.2953 0.0436 0.4700 42225TIP3 H283250 4.930 10.095 9.987 -0.1088 2.3409 0.3435 42226TIP3 OH283251 0.629 9.923 11.387 0.0244 0.4702 0.5921 42226TIP3 H183252 0.656 9.836 11.360 0.7151 0.1323 2.2084 42226TIP3 H283253 0.706 9.978 11.371 -0.5090 0.8795 -0.7097 42227TIP3 OH283254 3.000 0.708 9.569 0.0090 0.2237 -0.1477 42227TIP3 H183255 2.975 0.616 9.565 1.1954 -0.1181 0.1579 42227TIP3 H283256 3.048 0.717 9.651 0.5473 0.9539 -0.5291 42228TIP3 OH283257 0.962 6.492 8.619 -0.1191 -0.1650 0.6056 42228TIP3 H183258 0.956 6.463 8.528 -0.4033 -0.9544 0.8616 42228TIP3 H283259 1.046 6.536 8.625 -1.5672 3.2360 -0.9487 42229TIP3 OH283260 5.403 4.893 2.902 -0.2320 -0.6692 -0.1050 42229TIP3 H183261 5.496 4.893 2.927 0.5694 1.0255 -2.6314 42229TIP3 H283262 5.388 4.806 2.866 -0.2250 -1.6104 1.9918 42230TIP3 OH283263 5.576 2.552 10.777 -0.0285 -0.0591 -0.2072 42230TIP3 H183264 5.505 2.617 10.781 1.1029 1.5524 -3.0753 42230TIP3 H283265 5.631 2.574 10.852 0.5018 2.6710 -1.2509 42231TIP3 OH283266 4.498 4.360 1.544 -0.8317 0.2221 -0.2808 42231TIP3 H183267 4.554 4.427 1.504 1.2932 -1.0519 0.3938 42231TIP3 H283268 4.473 4.304 1.471 -1.5634 1.0007 -0.6452 42232TIP3 OH283269 11.215 9.341 3.330 0.3684 0.2590 -0.7260 42232TIP3 H183270 11.156 9.267 3.346 1.5633 -0.8331 -1.1557 42232TIP3 H283271 11.212 9.392 3.411 -0.5630 -0.2042 -0.4545 42233TIP3 OH283272 5.689 4.539 9.454 0.4099 0.6724 -0.0444 42233TIP3 H183273 5.712 4.631 9.437 -0.2002 0.6014 -1.3025 42233TIP3 H283274 5.762 4.507 9.508 0.9766 1.6976 -0.1573 42234TIP3 OH283275 10.639 2.776 11.401 0.5798 -0.5703 -0.7920 42234TIP3 H183276 10.607 2.838 11.467 1.7505 -0.2930 -0.4587 42234TIP3 H283277 10.722 2.745 11.436 1.1125 -0.6022 -2.0471 42235TIP3 OH283278 11.292 2.794 2.100 0.1538 0.7045 0.3335 42235TIP3 H183279 11.374 2.837 2.126 0.8394 0.2007 -0.9388 42235TIP3 H283280 11.231 2.866 2.085 0.8347 1.1741 -0.2457 42236TIP3 OH283281 10.461 7.738 0.120 -0.1378 0.2158 0.2724 42236TIP3 H183282 10.519 7.783 0.058 -0.6491 -1.8645 -1.8549 42236TIP3 H283283 10.518 7.675 0.164 -0.7261 -2.2791 -2.2762 42237TIP3 OH283284 7.275 5.312 1.796 0.2772 0.1480 -0.7546 42237TIP3 H183285 7.332 5.330 1.870 -2.3388 1.7755 1.0282 42237TIP3 H283286 7.303 5.372 1.728 2.7886 -1.4429 -1.2573 42238TIP3 OH283287 0.939 11.788 10.245 0.0892 0.6213 0.2684 42238TIP3 H183288 0.901 11.866 10.204 0.0422 -0.3457 -1.6695 42238TIP3 H283289 0.866 11.746 10.291 -0.6955 0.0420 -1.4215 42239TIP3 OH283290 0.831 10.738 10.164 0.0772 -0.0822 0.1138 42239TIP3 H183291 0.829 10.831 10.185 -1.4144 -0.1588 0.4564 42239TIP3 H283292 0.885 10.731 10.085 1.1924 0.9073 0.7700 42240TIP3 OH283293 0.027 5.869 8.925 -0.2688 -0.3702 -0.3536 42240TIP3 H183294 0.043 5.792 8.870 0.8170 -0.7730 0.5010 42240TIP3 H283295 0.071 5.940 8.880 -0.6295 -0.3952 -0.7545 42241TIP3 OH283296 1.932 4.192 12.676 -0.1017 -0.2299 -0.4870 42241TIP3 H183297 1.869 4.140 12.725 -0.8196 0.5086 -0.6123 42241TIP3 H283298 1.945 4.271 12.729 -1.1992 0.7695 -1.6418 42242TIP3 OH283299 8.394 4.582 8.859 -0.5411 0.4392 0.2229 42242TIP3 H183300 8.460 4.527 8.817 -1.6128 -0.4006 -0.4039 42242TIP3 H283301 8.311 4.541 8.838 -1.7794 4.0575 -3.0833 42243TIP3 OH283302 10.116 9.623 3.259 -0.1955 0.1375 -0.4722 42243TIP3 H183303 10.112 9.692 3.193 1.7617 0.9619 0.1951 42243TIP3 H283304 10.121 9.669 3.343 1.6014 -0.7517 -0.0365 42244TIP3 OH283305 0.266 4.110 1.565 -0.0472 -0.2451 0.0399 42244TIP3 H183306 0.227 4.149 1.644 -2.4758 -0.7911 -0.8095 42244TIP3 H283307 0.272 4.183 1.503 -0.5288 -0.3339 -0.1122 42245TIP3 OH283308 5.147 0.960 11.819 -0.1536 0.9646 -0.1633 42245TIP3 H183309 5.055 0.937 11.805 -0.2849 0.1731 1.7919 42245TIP3 H283310 5.196 0.890 11.776 -0.4465 1.1890 -0.8851 42246TIP3 OH283311 9.828 5.718 12.121 0.0295 0.4763 0.1853 42246TIP3 H183312 9.743 5.714 12.078 -0.8480 -0.6390 1.8986 42246TIP3 H283313 9.817 5.782 12.192 1.0808 1.4098 -0.4620 42247TIP3 OH283314 3.608 7.396 0.665 0.5266 -0.2419 -0.5155 42247TIP3 H183315 3.680 7.421 0.723 -1.0544 0.0114 1.4778 42247TIP3 H283316 3.596 7.471 0.607 0.0382 0.9900 1.0900 42248TIP3 OH283317 5.186 11.491 2.280 -0.7813 -0.6786 0.2284 42248TIP3 H183318 5.249 11.455 2.342 -1.9985 0.6341 2.3582 42248TIP3 H283319 5.128 11.417 2.260 -1.6650 -0.6413 2.4282 42249TIP3 OH283320 1.377 1.356 12.996 0.2303 0.1305 -0.0027 42249TIP3 H183321 1.350 1.295 12.928 -1.2905 0.1956 0.5000 42249TIP3 H283322 1.295 1.385 13.036 1.0584 0.4916 1.5065 42250TIP3 OH283323 7.848 5.635 1.471 0.2412 -0.5582 0.0562 42250TIP3 H183324 7.844 5.708 1.410 -0.1364 -1.7413 -1.3991 42250TIP3 H283325 7.765 5.590 1.459 0.4984 -1.2713 0.8732 42251TIP3 OH283326 3.910 8.954 4.485 0.1070 -0.1947 0.0569 42251TIP3 H183327 3.845 8.898 4.528 0.2606 -1.9208 -1.8283 42251TIP3 H283328 3.994 8.921 4.515 0.2364 2.1619 2.6444 42252TIP3 OH283329 9.644 8.410 11.263 0.5363 -0.0347 -0.1732 42252TIP3 H183330 9.567 8.370 11.305 -0.7841 1.0616 -1.4781 42252TIP3 H283331 9.656 8.493 11.309 0.6834 -0.0134 -0.2503 42253TIP3 OH283332 7.480 0.779 12.583 -0.2254 -0.4349 0.0172 42253TIP3 H183333 7.441 0.694 12.604 0.2357 -0.2593 1.7772 42253TIP3 H283334 7.405 0.836 12.568 -0.5938 -0.7512 0.6067 42254TIP3 OH283335 8.463 9.174 3.189 0.2480 -0.5985 -0.3263 42254TIP3 H183336 8.530 9.112 3.160 0.4070 -1.2609 1.3349 42254TIP3 H283337 8.380 9.135 3.160 0.3170 -1.8337 1.0641 42255TIP3 OH283338 7.961 2.232 4.052 -0.2274 -0.3701 0.1233 42255TIP3 H183339 7.915 2.314 4.066 -0.3241 -0.5813 1.1399 42255TIP3 H283340 8.023 2.250 3.981 0.2290 0.7725 0.7895 42256TIP3 OH283341 5.288 11.453 0.604 -0.6511 -0.3416 0.1756 42256TIP3 H183342 5.263 11.447 0.512 2.0363 -2.5012 -0.5283 42256TIP3 H283343 5.220 11.405 0.651 -1.1962 -0.6050 -0.8534 42257TIP3 OH283344 7.040 2.773 3.926 0.1286 0.5629 0.2117 42257TIP3 H183345 7.029 2.694 3.979 2.1324 0.5615 0.6912 42257TIP3 H283346 7.029 2.743 3.836 -1.5805 0.2385 0.4893 42258TIP3 OH283347 2.490 6.093 0.701 0.8884 0.4440 0.0406 42258TIP3 H183348 2.463 6.183 0.682 -1.6064 -0.3474 -0.4656 42258TIP3 H283349 2.526 6.097 0.789 -0.9373 1.6296 0.7801 42259TIP3 OH283350 11.004 2.201 1.593 0.5344 -0.1238 -0.2360 42259TIP3 H183351 11.006 2.253 1.513 3.4773 -0.9751 -0.8167 42259TIP3 H283352 10.941 2.247 1.649 0.3474 2.0009 -2.0454 42260TIP3 OH283353 5.896 3.339 11.463 0.1218 -0.0394 -0.0301 42260TIP3 H183354 5.960 3.364 11.530 -1.7402 0.1114 1.7683 42260TIP3 H283355 5.917 3.248 11.442 0.8081 -0.0499 0.6539 42261TIP3 OH283356 5.545 11.034 2.490 -0.0174 -0.1119 0.0670 42261TIP3 H183357 5.584 10.963 2.540 0.8209 0.4156 0.1830 42261TIP3 H283358 5.497 10.990 2.419 0.6238 -0.7913 0.0372 42262TIP3 OH283359 2.158 1.499 12.555 0.4938 -0.0687 -0.1764 42262TIP3 H183360 2.157 1.406 12.579 0.1353 -0.4873 -1.6989 42262TIP3 H283361 2.236 1.508 12.500 0.4433 0.4882 -0.1565 42263TIP3 OH283362 0.557 2.384 10.881 -0.2908 -0.5245 0.0816 42263TIP3 H183363 0.645 2.381 10.919 -0.0426 -1.7520 -0.5550 42263TIP3 H283364 0.499 2.403 10.955 0.4146 -0.6920 0.6806 42264TIP3 OH283365 8.569 3.105 1.716 0.1138 0.2059 0.0734 42264TIP3 H183366 8.641 3.158 1.682 0.6648 0.0203 0.9234 42264TIP3 H283367 8.583 3.018 1.678 -0.4858 0.5066 -0.8906 42265TIP3 OH283368 2.103 1.844 10.133 0.1467 -0.6786 -0.3136 42265TIP3 H183369 2.024 1.831 10.184 0.2743 -1.5447 -0.3298 42265TIP3 H283370 2.073 1.843 10.042 -0.6174 4.1151 -0.3643 42266TIP3 OH283371 9.259 10.336 8.371 0.3773 -0.0971 1.1266 42266TIP3 H183372 9.262 10.430 8.350 -2.1396 0.0259 1.0457 42266TIP3 H283373 9.321 10.326 8.444 0.2545 1.7469 1.5385 42267TIP3 OH283374 5.108 10.020 3.738 -0.6968 0.5701 -0.4105 42267TIP3 H183375 5.178 9.955 3.734 -1.7598 -0.5773 -3.0680 42267TIP3 H283376 5.150 10.103 3.719 0.2855 0.2921 0.4650 42268TIP3 OH283377 5.641 10.736 3.761 0.0782 0.0935 0.2503 42268TIP3 H183378 5.683 10.699 3.684 0.6689 0.4518 0.3933 42268TIP3 H283379 5.560 10.774 3.729 -0.5626 -1.3484 0.1048 42269TIP3 OH283380 9.638 4.355 2.291 0.0387 -0.0539 0.4937 42269TIP3 H183381 9.657 4.422 2.357 -0.0022 0.6038 -0.1497 42269TIP3 H283382 9.720 4.306 2.283 -0.5027 -1.3701 2.3910 42270TIP3 OH283383 0.245 5.758 10.953 -0.5042 0.1412 0.1738 42270TIP3 H183384 0.294 5.828 10.910 0.6452 -0.3790 0.5958 42270TIP3 H283385 0.278 5.758 11.043 -2.7976 1.1534 1.0796 42271TIP3 OH283386 7.147 8.222 11.638 -0.4644 -0.5443 -0.0103 42271TIP3 H183387 7.224 8.168 11.656 0.4631 0.1224 -1.7427 42271TIP3 H283388 7.073 8.166 11.663 0.4984 -2.1333 -0.5507 42272TIP3 OH283389 5.508 1.559 1.284 0.1902 -0.2124 -0.9495 42272TIP3 H183390 5.418 1.531 1.304 0.1269 0.9672 0.5742 42272TIP3 H283391 5.498 1.636 1.229 0.3201 -0.9056 -1.9797 42273TIP3 OH283392 0.863 10.145 2.995 0.0754 -0.6860 -0.3079 42273TIP3 H183393 0.847 10.162 2.902 1.2672 -0.5857 -0.5107 42273TIP3 H283394 0.861 10.231 3.037 1.0002 -0.5529 -0.5007 42274TIP3 OH283395 6.578 9.944 4.275 0.3162 0.2113 -0.2125 42274TIP3 H183396 6.663 9.942 4.232 0.5196 0.4001 0.1812 42274TIP3 H283397 6.529 10.012 4.228 0.6504 0.6465 0.0558 42275TIP3 OH283398 11.456 8.006 12.326 0.0066 -0.6731 0.7883 42275TIP3 H183399 11.450 8.058 12.246 1.7319 0.8989 1.6275 42275TIP3 H283400 11.373 8.021 12.371 0.0518 0.5279 0.5056 42276TIP3 OH283401 7.732 3.867 10.567 -0.0425 0.4111 -0.2049 42276TIP3 H183402 7.794 3.827 10.628 1.5791 2.3410 -0.4963 42276TIP3 H283403 7.669 3.797 10.547 0.5321 -0.8476 2.0923 42277TIP3 OH283404 1.981 3.637 1.528 0.5060 0.1865 -0.4566 42277TIP3 H183405 2.001 3.705 1.463 -0.2246 -0.5622 -1.5064 42277TIP3 H283406 1.891 3.612 1.508 0.6815 -0.9011 0.0809 42278TIP3 OH283407 1.068 8.997 3.566 0.5381 0.2374 0.3147 42278TIP3 H183408 1.008 8.923 3.553 -0.5664 1.1232 0.1774 42278TIP3 H283409 1.064 9.046 3.483 1.2023 0.4969 0.4273 42279TIP3 OH283410 7.176 8.571 1.572 -0.6419 -0.7487 -0.1586 42279TIP3 H183411 7.270 8.587 1.558 -0.9084 0.0988 -1.0790 42279TIP3 H283412 7.167 8.476 1.567 -0.1173 -0.7365 -2.1439 42280TIP3 OH283413 1.948 11.829 3.280 0.3828 -0.1963 -0.3982 42280TIP3 H183414 1.923 11.751 3.230 1.1662 -1.9567 1.8138 42280TIP3 H283415 1.898 11.823 3.361 0.4657 1.6498 -0.1675 42281TIP3 OH283416 8.657 10.332 9.680 -0.0576 0.6959 0.3139 42281TIP3 H183417 8.649 10.382 9.762 3.0690 3.0469 -0.6091 42281TIP3 H283418 8.632 10.395 9.612 1.9209 0.3889 -0.7708 42282TIP3 OH283419 5.978 10.562 1.732 -0.4791 1.0190 0.2819 42282TIP3 H183420 6.070 10.539 1.748 0.2609 3.3100 -0.1931 42282TIP3 H283421 5.966 10.644 1.780 -2.5153 0.4234 0.8777 42283TIP3 OH283422 6.927 8.450 2.334 -0.4127 0.1434 -0.0139 42283TIP3 H183423 6.976 8.392 2.391 0.1389 0.1141 -0.5049 42283TIP3 H283424 6.995 8.496 2.283 -0.7945 1.5808 0.7032 42284TIP3 OH283425 9.025 6.407 1.571 -0.2364 -0.3729 0.2239 42284TIP3 H183426 8.942 6.399 1.523 -1.3389 -2.7653 2.3041 42284TIP3 H283427 9.088 6.356 1.521 -0.2458 0.5982 -0.8184 42285TIP3 OH283428 11.002 9.355 12.013 0.3271 0.4427 -0.0087 42285TIP3 H183429 11.071 9.316 12.067 -0.5082 -0.0452 0.7476 42285TIP3 H283430 11.043 9.370 11.928 0.5709 -2.6527 -0.5443 42286TIP3 OH283431 11.613 8.271 13.199 0.7487 -0.1363 -0.4350 42286TIP3 H183432 11.599 8.293 13.107 1.1634 1.0116 -0.2428 42286TIP3 H283433 11.528 8.286 13.241 0.6679 -0.2600 -0.5555 42287TIP3 OH283434 11.101 2.129 2.581 0.0365 -0.2839 0.2172 42287TIP3 H183435 11.140 2.169 2.658 -0.1999 -0.9891 0.7149 42287TIP3 H283436 11.025 2.081 2.614 -1.0487 0.7415 -0.6863 42288TIP3 OH283437 4.211 2.778 1.890 -0.0367 0.2205 -0.3520 42288TIP3 H183438 4.274 2.719 1.931 -1.4425 -1.5068 -0.5578 42288TIP3 H283439 4.240 2.865 1.916 3.1650 -0.3653 -1.5037 42289TIP3 OH283440 6.040 3.990 3.765 -0.5012 0.4799 0.5190 42289TIP3 H183441 5.980 3.975 3.839 -1.9582 0.8746 -0.5346 42289TIP3 H283442 5.993 4.050 3.708 -0.5592 -1.7459 -1.9886 42290TIP3 OH283443 10.395 8.986 3.638 -0.8173 -0.5042 -0.2558 42290TIP3 H183444 10.387 8.894 3.664 -0.6163 -0.2375 0.7622 42290TIP3 H283445 10.399 9.035 3.720 0.9476 0.2684 -0.7642 42291TIP3 OH283446 10.823 5.740 12.129 0.2490 0.0531 0.0733 42291TIP3 H183447 10.813 5.651 12.093 -2.3871 0.0022 0.7791 42291TIP3 H283448 10.874 5.728 12.209 1.3999 -0.5518 -0.7152 42292TIP3 OH283449 7.532 0.897 3.039 0.6051 0.7164 -0.3539 42292TIP3 H183450 7.488 0.814 3.026 0.4373 0.5332 1.1558 42292TIP3 H283451 7.478 0.943 3.104 1.2048 1.5999 -0.4599 42293TIP3 OH283452 8.131 7.562 1.087 0.0357 -0.1267 -0.5499 42293TIP3 H183453 8.121 7.470 1.109 2.2422 -0.1901 0.4291 42293TIP3 H283454 8.188 7.597 1.155 2.0071 1.1614 -2.7342 42294TIP3 OH283455 0.042 6.289 11.258 -0.3270 -0.0586 -0.7222 42294TIP3 H183456 0.083 6.372 11.281 -1.0679 0.1851 -0.2659 42294TIP3 H283457 0.115 6.229 11.243 0.1929 0.2046 0.6834 42295TIP3 OH283458 4.434 3.673 3.945 0.6962 0.3486 -0.2845 42295TIP3 H183459 4.350 3.687 3.988 0.1643 0.5738 -1.3639 42295TIP3 H283460 4.424 3.712 3.858 1.9683 0.5083 -0.3786 42296TIP3 OH283461 9.635 8.609 4.706 -0.0106 0.4475 0.4106 42296TIP3 H183462 9.564 8.645 4.758 0.1324 -0.6898 1.4534 42296TIP3 H283463 9.616 8.636 4.616 -0.6349 1.8730 0.9451 42297TIP3 OH283464 7.427 5.052 9.781 0.4188 0.1687 -0.2546 42297TIP3 H183465 7.440 5.125 9.842 2.3824 -0.1076 -0.2743 42297TIP3 H283466 7.438 5.091 9.695 -1.6586 0.4200 -0.4479 42298TIP3 OH283467 4.241 11.304 2.829 0.2763 0.3903 -0.1881 42298TIP3 H183468 4.177 11.271 2.766 0.2338 -1.0822 0.5856 42298TIP3 H283469 4.193 11.309 2.912 0.1136 3.0482 -0.3576 42299TIP3 OH283470 6.963 1.861 8.607 0.0211 -0.5260 0.5028 42299TIP3 H183471 6.941 1.788 8.549 -0.6816 -0.2469 0.4075 42299TIP3 H283472 6.910 1.934 8.575 -0.0122 -0.2366 1.1970 42300TIP3 OH283473 11.503 5.507 13.096 -0.0862 -0.6102 0.6935 42300TIP3 H183474 11.438 5.454 13.050 -0.5358 1.0450 -0.7074 42300TIP3 H283475 11.570 5.445 13.123 0.1571 -1.7815 -2.1945 42301TIP3 OH283476 4.845 0.584 1.891 -0.9564 0.2642 0.3131 42301TIP3 H183477 4.810 0.519 1.830 1.0188 0.0991 -0.7324 42301TIP3 H283478 4.912 0.537 1.941 -0.0544 1.2719 0.0977 42302TIP3 OH283479 2.443 10.267 11.883 0.4334 -0.2186 0.5596 42302TIP3 H183480 2.446 10.360 11.908 3.8074 0.0063 -0.1699 42302TIP3 H283481 2.469 10.220 11.962 1.1013 -0.3145 0.2920 42303TIP3 OH283482 8.238 9.883 10.424 0.0689 0.0924 -0.4136 42303TIP3 H183483 8.296 9.865 10.350 -1.6647 -1.8676 -1.3922 42303TIP3 H283484 8.175 9.946 10.391 -1.1159 -1.2958 -0.8703 42304TIP3 OH283485 2.895 10.514 1.399 -0.0938 0.7933 -0.3708 42304TIP3 H183486 2.958 10.472 1.457 -0.8930 1.1943 0.8376 42304TIP3 H283487 2.921 10.487 1.311 1.4718 0.5861 0.1192 42305TIP3 OH283488 11.226 0.940 0.032 -0.2644 -0.2306 -0.1728 42305TIP3 H183489 11.270 0.981 0.106 0.6274 0.4001 -1.0317 42305TIP3 H283490 11.283 0.868 0.007 0.0729 0.3022 -0.9920 42306TIP3 OH283491 0.527 0.277 11.609 0.0241 0.0274 -0.1639 42306TIP3 H183492 0.616 0.309 11.627 -0.2240 -0.1814 1.6300 42306TIP3 H283493 0.540 0.189 11.574 0.5315 -1.2325 2.8489 42307TIP3 OH283494 6.471 2.003 0.081 -0.2727 0.3749 -0.0249 42307TIP3 H183495 6.541 2.064 0.102 1.1125 -0.8002 -1.0265 42307TIP3 H283496 6.503 1.917 0.110 -1.0483 -0.2728 -0.9859 42308TIP3 OH283497 4.293 2.265 11.700 -0.2682 -0.3130 0.2036 42308TIP3 H183498 4.280 2.346 11.750 0.3021 -0.5661 0.7752 42308TIP3 H283499 4.246 2.198 11.751 -0.0797 -0.4842 0.1537 42309TIP3 OH283500 6.093 2.091 0.433 0.0554 -0.2606 -0.8278 42309TIP3 H183501 6.127 2.048 0.355 1.9585 -0.6764 0.1629 42309TIP3 H283502 6.159 2.157 0.455 -1.2960 1.0540 -0.5296 42310TIP3 OH283503 3.415 11.805 10.795 -0.3294 0.4668 -0.4843 42310TIP3 H183504 3.382 11.718 10.773 1.2680 -0.3821 0.2893 42310TIP3 H283505 3.504 11.807 10.760 0.6083 0.7656 1.7094 42311TIP3 OH283506 4.771 0.700 4.009 0.0495 -0.1778 0.1469 42311TIP3 H183507 4.826 0.695 3.932 0.6501 -0.4425 0.5878 42311TIP3 H283508 4.690 0.655 3.985 -0.6491 1.6182 -1.0589 42312TIP3 OH283509 4.747 4.175 4.448 0.8946 -0.1089 -0.5666 42312TIP3 H183510 4.793 4.245 4.495 2.1664 -1.2711 -0.0269 42312TIP3 H283511 4.807 4.100 4.451 -0.1616 -1.0442 -1.6843 42313TIP3 OH283512 8.159 4.929 2.940 0.0875 0.1791 0.2431 42313TIP3 H183513 8.162 5.021 2.915 0.8973 0.4504 1.2685 42313TIP3 H283514 8.139 4.929 3.033 -3.1791 -0.8322 -0.3289 42314TIP3 OH283515 4.619 8.606 0.858 0.9552 0.5295 0.1047 42314TIP3 H183516 4.660 8.605 0.772 2.1026 3.2236 0.5203 42314TIP3 H283517 4.539 8.657 0.845 1.4139 1.4313 0.6886 42315TIP3 OH283518 7.425 0.407 1.528 0.0233 -0.0537 -0.1071 42315TIP3 H183519 7.347 0.356 1.550 -0.8052 -0.3180 -3.1720 42315TIP3 H283520 7.494 0.342 1.517 -0.1784 -0.1745 -0.6747 42316TIP3 OH283521 3.482 9.013 11.808 -0.1039 0.2011 0.0470 42316TIP3 H183522 3.388 9.008 11.790 -0.5848 5.1685 -0.4101 42316TIP3 H283523 3.524 9.009 11.722 0.2948 -2.6849 0.2966 42317TIP3 OH283524 0.854 3.621 9.163 1.1296 0.3164 -0.4744 42317TIP3 H183525 0.853 3.591 9.073 -1.6734 -0.7769 -0.1783 42317TIP3 H283526 0.921 3.567 9.206 1.3709 -0.2467 -1.5381 42318TIP3 OH283527 0.779 9.395 2.893 -0.0144 -0.7371 0.2336 42318TIP3 H183528 0.811 9.379 2.982 -1.9017 0.0870 1.1283 42318TIP3 H283529 0.685 9.379 2.899 -0.7038 2.2667 -0.8102 42319TIP3 OH283530 10.545 6.780 2.889 -0.1436 0.1758 0.0717 42319TIP3 H183531 10.510 6.827 2.965 -2.3369 1.0011 -1.3504 42319TIP3 H283532 10.488 6.704 2.881 0.4247 -0.1958 -0.4141 42320TIP3 OH283533 0.566 8.293 2.081 0.0338 0.1274 -0.3310 42320TIP3 H183534 0.529 8.246 2.006 1.7310 0.1578 -1.2216 42320TIP3 H283535 0.492 8.342 2.117 -0.7930 0.2025 -2.0492 42321TIP3 OH283536 7.657 4.679 2.221 0.4583 0.2995 0.2313 42321TIP3 H183537 7.672 4.594 2.180 -0.0445 -0.5376 1.6991 42321TIP3 H283538 7.634 4.737 2.149 1.0320 -0.7557 -0.8276 42322TIP3 OH283539 3.887 3.873 12.459 0.0314 -0.3488 -0.0210 42322TIP3 H183540 3.791 3.883 12.461 0.1527 0.7189 1.6806 42322TIP3 H283541 3.904 3.795 12.511 0.1279 -0.2294 0.1254 42323TIP3 OH283542 1.480 11.049 9.166 0.1232 -0.7142 -0.0749 42323TIP3 H183543 1.531 11.118 9.124 0.6011 -0.1420 1.4068 42323TIP3 H283544 1.530 10.969 9.150 0.4959 -0.4463 -0.2500 42324TIP3 OH283545 4.239 3.512 4.340 0.9703 -0.2765 0.2734 42324TIP3 H183546 4.307 3.479 4.281 1.4096 0.8663 0.1284 42324TIP3 H283547 4.236 3.447 4.411 0.7614 -1.4088 -0.7513 42325TIP3 OH283548 5.888 10.387 11.336 0.5529 -0.5091 -0.1210 42325TIP3 H183549 5.868 10.296 11.312 3.5560 -0.9992 -1.1588 42325TIP3 H283550 5.972 10.405 11.294 1.8034 1.5726 2.9381 42326TIP3 OH283551 10.879 9.597 3.625 0.1391 0.5668 -0.4418 42326TIP3 H183552 10.801 9.647 3.648 -0.9041 -0.8937 -0.6481 42326TIP3 H283553 10.952 9.645 3.665 -0.8572 1.9691 -0.2668 42327TIP3 OH283554 8.731 4.782 2.704 -0.0374 -0.2149 -0.0599 42327TIP3 H183555 8.821 4.812 2.718 -0.1298 0.0595 -0.0480 42327TIP3 H283556 8.677 4.861 2.715 -0.5298 -0.8245 2.4463 42328TIP3 OH283557 1.121 1.209 2.916 0.1137 -0.0673 0.4025 42328TIP3 H183558 1.049 1.182 2.972 -1.1862 1.6264 -0.3614 42328TIP3 H283559 1.079 1.256 2.844 1.9281 0.3462 -0.4414 42329TIP3 OH283560 9.294 5.510 3.870 -0.6013 0.3569 0.0624 42329TIP3 H183561 9.356 5.498 3.798 -1.2019 -0.8837 -0.2832 42329TIP3 H283562 9.325 5.451 3.939 0.3556 2.0288 1.1155 42330TIP3 OH283563 11.415 0.985 8.712 0.3627 0.3348 -0.0334 42330TIP3 H183564 11.405 0.965 8.619 -1.3037 2.3189 -0.3577 42330TIP3 H283565 11.428 1.080 8.715 1.0725 0.2311 1.7505 42331TIP3 OH283566 5.080 8.049 1.612 -0.3895 0.0186 0.0214 42331TIP3 H183567 5.125 7.964 1.612 -1.4045 -0.6019 2.6829 42331TIP3 H283568 5.125 8.099 1.544 2.2492 -1.6262 0.3923 42332TIP3 OH283569 3.321 5.507 2.234 0.3469 0.2889 0.3343 42332TIP3 H183570 3.381 5.571 2.196 -0.4372 0.2942 -0.9227 42332TIP3 H283571 3.347 5.424 2.195 2.3249 -0.4998 3.0541 42333TIP3 OH283572 5.221 6.048 4.198 0.2543 0.1844 -0.3886 42333TIP3 H183573 5.204 5.973 4.255 -2.8152 1.0266 -0.0079 42333TIP3 H283574 5.224 6.010 4.110 1.6071 -0.6939 0.0033 42334TIP3 OH283575 2.731 3.662 11.357 0.2993 0.1660 0.1603 42334TIP3 H183576 2.636 3.672 11.358 0.0870 -1.5737 0.7781 42334TIP3 H283577 2.755 3.656 11.449 0.7896 -1.0177 -0.0290 42335TIP3 OH283578 7.041 10.183 8.604 -0.1894 -0.1133 0.1818 42335TIP3 H183579 7.006 10.136 8.529 -0.2244 2.1581 -1.3442 42335TIP3 H283580 7.020 10.128 8.679 -0.8176 -2.1310 -1.3717 42336TIP3 OH283581 0.222 8.076 2.359 0.1704 -0.3887 0.4234 42336TIP3 H183582 0.235 8.169 2.373 0.1868 -0.1888 -0.8114 42336TIP3 H283583 0.127 8.064 2.360 0.1471 -0.8754 3.4607 42337TIP3 OH283584 10.789 1.827 9.512 0.0536 -0.7103 -0.1310 42337TIP3 H183585 10.770 1.865 9.426 0.5904 -1.0650 -0.4195 42337TIP3 H283586 10.859 1.763 9.494 -0.2500 -1.2195 0.4736 42338TIP3 OH283587 8.584 6.830 10.202 0.2351 0.2866 0.9882 42338TIP3 H183588 8.489 6.823 10.197 0.3593 -0.9551 -0.3425 42338TIP3 H283589 8.609 6.764 10.266 0.3040 -0.6549 0.0156 42339TIP3 OH283590 1.547 1.881 3.917 0.6197 0.1175 0.3549 42339TIP3 H183591 1.604 1.925 3.853 -0.1390 -0.0166 -0.4260 42339TIP3 H283592 1.519 1.951 3.976 -0.7257 0.7685 -0.9855 42340TIP3 OH283593 5.387 8.841 1.113 0.0687 -0.2595 0.2849 42340TIP3 H183594 5.446 8.863 1.186 -0.1450 -0.1323 0.4181 42340TIP3 H283595 5.299 8.858 1.147 -0.2148 -2.4296 0.8270 42341TIP3 OH283596 0.623 6.810 3.361 -0.8636 -0.7861 0.0579 42341TIP3 H183597 0.563 6.883 3.347 -0.5457 -0.0990 2.0009 42341TIP3 H283598 0.663 6.795 3.275 -2.4236 -0.0568 -0.8558 42342TIP3 OH283599 0.604 3.303 0.892 0.6321 0.1479 0.0173 42342TIP3 H183600 0.574 3.216 0.919 -0.0382 0.9072 1.8616 42342TIP3 H283601 0.645 3.288 0.807 1.7747 -2.1989 0.8891 42343TIP3 OH283602 2.908 8.854 10.321 -0.3156 0.1228 -0.0378 42343TIP3 H183603 2.891 8.944 10.348 -0.9007 0.1442 -0.4596 42343TIP3 H283604 2.977 8.861 10.255 -0.7060 0.3103 -0.4299 42344TIP3 OH283605 7.483 0.529 4.025 -0.5839 -0.0517 0.0363 42344TIP3 H183606 7.571 0.552 3.995 -0.5737 0.1681 0.2225 42344TIP3 H283607 7.430 0.606 4.003 -0.6380 -0.0110 0.2998 42345TIP3 OH283608 9.616 11.601 2.106 -0.0103 0.2472 0.2415 42345TIP3 H183609 9.583 11.578 2.193 -0.8162 1.0329 0.1682 42345TIP3 H283610 9.697 11.648 2.123 1.0713 -1.6236 0.4351 42346TIP3 OH283611 1.262 5.059 12.924 0.3168 0.4730 0.1178 42346TIP3 H183612 1.268 5.130 12.988 -1.0473 0.5246 0.2065 42346TIP3 H283613 1.276 4.980 12.975 -0.8172 0.5094 0.5168 42347TIP3 OH283614 3.546 7.586 1.715 0.2730 -0.3635 -0.4884 42347TIP3 H183615 3.516 7.644 1.645 0.7804 0.0093 -0.4014 42347TIP3 H283616 3.637 7.566 1.693 0.8195 0.7263 0.6753 42348TIP3 OH283617 1.137 6.648 10.416 -0.1210 -0.2518 0.4668 42348TIP3 H183618 1.214 6.664 10.470 1.2518 -1.2232 -1.0789 42348TIP3 H283619 1.157 6.567 10.369 -2.2398 -0.7119 0.2347 42349TIP3 OH283620 5.838 10.337 12.636 -0.3705 -0.1019 -0.4725 42349TIP3 H183621 5.831 10.248 12.601 -0.1055 0.6818 -2.7036 42349TIP3 H283622 5.759 10.381 12.606 -0.6381 0.3757 0.8556 42350TIP3 OH283623 3.574 2.115 1.065 -0.3656 0.7466 0.6288 42350TIP3 H183624 3.665 2.117 1.093 -0.3860 -0.7257 0.8310 42350TIP3 H283625 3.573 2.056 0.990 -0.9772 1.6405 -0.0989 42351TIP3 OH283626 11.595 1.007 12.011 -0.0751 -0.0321 -0.6029 42351TIP3 H183627 11.656 1.058 11.958 -0.2054 0.3419 -0.4012 42351TIP3 H283628 11.518 0.996 11.955 0.1881 -0.5445 -0.8738 42352TIP3 OH283629 5.585 6.569 3.395 -0.3240 -0.3378 0.6041 42352TIP3 H183630 5.597 6.656 3.431 0.1875 -0.4247 0.6490 42352TIP3 H283631 5.592 6.510 3.470 1.1385 -0.5497 0.3291 42353TIP3 OH283632 2.048 7.793 4.717 0.0950 0.2945 -0.6781 42353TIP3 H183633 1.975 7.777 4.657 1.2934 -1.5003 -1.7284 42353TIP3 H283634 2.123 7.808 4.659 1.8612 -3.9837 0.1499 42354TIP3 OH283635 0.271 3.449 1.465 0.2765 -0.4126 -0.5593 42354TIP3 H183636 0.344 3.428 1.407 -0.8205 -0.1183 -2.1142 42354TIP3 H283637 0.240 3.363 1.495 1.5771 -0.5219 0.5976 42355TIP3 OH283638 1.903 7.293 3.804 0.0975 -0.0064 0.8254 42355TIP3 H183639 1.856 7.209 3.806 0.1936 -0.0564 1.0236 42355TIP3 H283640 1.844 7.352 3.757 0.9977 -0.7731 -1.4065 42356TIP3 OH283641 3.666 8.678 8.223 -0.5623 -0.2077 0.4766 42356TIP3 H183642 3.725 8.614 8.183 -0.5628 1.0312 -1.6257 42356TIP3 H283643 3.593 8.686 8.162 -0.6326 1.6722 0.7465 42357TIP3 OH283644 8.629 9.335 2.857 0.3868 0.0324 0.1107 42357TIP3 H183645 8.721 9.335 2.828 0.1012 -0.0086 -0.8286 42357TIP3 H283646 8.587 9.270 2.802 -0.9416 2.4734 -1.9773 42358TIP3 OH283647 9.561 10.908 3.208 0.2142 -0.1166 -0.5054 42358TIP3 H183648 9.549 10.998 3.239 1.2990 0.2910 -1.2039 42358TIP3 H283649 9.528 10.853 3.279 1.4287 0.8050 0.8254 42359TIP3 OH283650 4.681 2.163 1.468 0.5907 0.3809 -0.4842 42359TIP3 H183651 4.691 2.256 1.447 3.4908 -0.3282 -2.9734 42359TIP3 H283652 4.753 2.120 1.422 -0.8816 -3.1933 0.1942 42360TIP3 OH283653 7.768 6.283 8.247 0.2077 -0.0394 1.0436 42360TIP3 H183654 7.828 6.216 8.213 0.5873 -0.5348 2.5963 42360TIP3 H283655 7.687 6.268 8.200 0.5171 -1.1203 0.8242 42361TIP3 OH283656 1.196 11.625 8.485 0.8517 -0.3416 -0.0796 42361TIP3 H183657 1.183 11.643 8.579 -0.1758 -1.8107 0.0836 42361TIP3 H283658 1.199 11.712 8.445 -1.9369 0.3189 0.9028 42362TIP3 OH283659 11.053 4.665 0.567 0.0664 -0.3305 -0.3007 42362TIP3 H183660 10.996 4.641 0.494 -0.9469 0.3969 0.2315 42362TIP3 H283661 11.120 4.597 0.567 -0.7423 -1.1683 -1.0054 42363TIP3 OH283662 2.111 9.433 0.266 -0.2343 -0.0032 0.3489 42363TIP3 H183663 2.048 9.500 0.241 -0.3651 -0.0391 0.5745 42363TIP3 H283664 2.081 9.354 0.221 -0.7339 -0.1775 0.9784 42364TIP3 OH283665 2.159 4.799 9.080 -0.4103 -0.0668 0.3838 42364TIP3 H183666 2.232 4.776 9.023 -1.2635 -1.4081 -0.2160 42364TIP3 H283667 2.201 4.834 9.159 0.8262 0.4781 -0.4840 42365TIP3 OH283668 10.285 4.846 12.722 0.4367 0.0122 0.2535 42365TIP3 H183669 10.286 4.777 12.788 -0.1136 -0.8893 -0.6388 42365TIP3 H283670 10.313 4.925 12.768 1.6994 -0.9237 1.1687 42366TIP3 OH283671 4.812 6.138 3.845 -0.3084 -0.1551 0.1876 42366TIP3 H183672 4.783 6.078 3.913 1.5643 0.1413 1.2990 42366TIP3 H283673 4.745 6.130 3.777 -1.9133 -0.9171 1.7644 42367TIP3 OH283674 11.760 6.899 11.896 -0.0980 0.2747 -0.4691 42367TIP3 H183675 11.704 6.879 11.820 -0.5933 -0.5942 0.1045 42367TIP3 H283676 11.710 6.868 11.971 1.0103 -0.1875 0.0932 42368TIP3 OH283677 10.632 6.221 12.748 -0.4940 -0.6760 -0.1356 42368TIP3 H183678 10.632 6.161 12.822 -0.1801 0.3264 0.6935 42368TIP3 H283679 10.716 6.267 12.754 0.1497 -1.5060 -1.9004 42369TIP3 OH283680 10.784 4.527 3.303 0.6180 0.3853 0.3083 42369TIP3 H183681 10.815 4.446 3.343 -1.5631 -0.2263 0.9329 42369TIP3 H283682 10.736 4.499 3.225 -2.1479 0.7305 1.7432 42370TIP3 OH283683 7.755 2.613 9.788 -0.0123 0.3042 -0.0980 42370TIP3 H183684 7.754 2.651 9.701 -0.1791 2.9128 0.9554 42370TIP3 H283685 7.831 2.653 9.831 -1.5944 1.4344 1.8521 42371TIP3 OH283686 4.658 8.810 9.827 -0.1849 0.2022 -0.4225 42371TIP3 H183687 4.720 8.883 9.825 -0.4108 0.3949 -2.0754 42371TIP3 H283688 4.711 8.735 9.854 0.2220 0.8188 0.5336 42372TIP3 OH283689 11.630 1.287 10.714 -0.0551 0.6983 -0.6909 42372TIP3 H183690 11.586 1.296 10.798 -0.9537 0.9929 -1.1780 42372TIP3 H283691 11.683 1.366 10.705 0.2007 0.5718 -0.3186 42373TIP3 OH283692 9.897 9.393 9.465 -0.4262 0.0122 0.2428 42373TIP3 H183693 9.945 9.330 9.412 -2.1922 -0.5532 -0.7441 42373TIP3 H283694 9.853 9.341 9.532 -1.2484 0.2585 -0.0866 42374TIP3 OH283695 2.599 8.357 1.052 0.4955 -0.2326 -0.0812 42374TIP3 H183696 2.656 8.414 1.001 0.7153 -1.6743 -1.4971 42374TIP3 H283697 2.647 8.275 1.059 -0.8660 -1.0648 -0.2175 42375TIP3 OH283698 2.244 11.169 2.123 -0.4102 -0.0036 0.2081 42375TIP3 H183699 2.283 11.245 2.165 -1.2929 0.5133 0.1150 42375TIP3 H283700 2.199 11.204 2.046 0.4755 -0.8234 -0.7285 42376TIP3 OH283701 2.169 8.307 10.661 0.0801 -0.2659 0.5942 42376TIP3 H183702 2.162 8.252 10.583 2.1117 0.9428 -0.5053 42376TIP3 H283703 2.089 8.360 10.661 0.4594 0.3379 -1.1727 42377TIP3 OH283704 8.254 0.743 10.083 -0.1979 -0.1279 0.2107 42377TIP3 H183705 8.247 0.806 10.154 -2.2691 -0.7241 0.5979 42377TIP3 H283706 8.164 0.717 10.065 0.2915 -0.1179 -2.5527 42378TIP3 OH283707 6.683 10.435 12.559 -0.1299 -0.1280 -0.3742 42378TIP3 H183708 6.770 10.402 12.538 -0.6161 -0.7127 -1.5113 42378TIP3 H283709 6.641 10.448 12.475 -0.5820 1.7444 0.0922 42379TIP3 OH283710 1.373 1.610 12.289 0.0334 0.2380 -0.3842 42379TIP3 H183711 1.394 1.517 12.286 0.4128 0.3004 0.1548 42379TIP3 H283712 1.347 1.626 12.379 0.9504 0.8586 -0.2239 42380TIP3 OH283713 0.053 5.932 12.726 0.2957 0.0544 0.0224 42380TIP3 H183714 0.013 5.850 12.754 2.2429 -0.7106 0.6785 42380TIP3 H283715 -0.011 5.999 12.750 0.1351 -0.9492 2.7032 42381TIP3 OH283716 1.443 10.607 1.071 -0.6494 0.1403 -0.0766 42381TIP3 H183717 1.423 10.531 1.017 0.5632 0.0080 -0.3793 42381TIP3 H283718 1.458 10.678 1.008 1.3397 -0.1524 0.0165 42382TIP3 OH283719 4.561 2.202 11.285 0.4939 -0.3138 0.3510 42382TIP3 H183720 4.562 2.247 11.200 1.2596 0.0249 0.5296 42382TIP3 H283721 4.512 2.261 11.342 -1.4377 -1.2797 -0.2226 42383TIP3 OH283722 9.006 3.955 10.709 -0.0860 0.1632 -0.0596 42383TIP3 H183723 8.991 3.948 10.803 -0.6078 0.4509 -0.1203 42383TIP3 H283724 9.012 3.865 10.678 0.7042 0.0639 0.3418 42384TIP3 OH283725 3.804 9.909 8.855 -0.3127 -0.0597 -0.2989 42384TIP3 H183726 3.892 9.927 8.887 -0.5783 0.0507 0.3810 42384TIP3 H283727 3.814 9.832 8.798 0.1136 -0.4815 0.3360 42385TIP3 OH283728 10.529 2.797 1.932 -0.1380 -0.1910 -0.2378 42385TIP3 H183729 10.552 2.730 1.996 -2.4808 -1.0711 -0.2183 42385TIP3 H283730 10.481 2.863 1.983 1.2461 1.0360 -0.4452 42386TIP3 OH283731 11.465 3.034 9.942 0.0613 0.2049 0.1300 42386TIP3 H183732 11.514 3.104 9.987 0.0243 0.3164 -0.0045 42386TIP3 H283733 11.374 3.049 9.968 0.1993 -0.5250 1.0833 42387TIP3 OH283734 3.192 7.714 3.424 -0.2955 0.1994 -0.3878 42387TIP3 H183735 3.256 7.644 3.411 0.7884 1.0087 0.4014 42387TIP3 H283736 3.148 7.722 3.340 1.1773 0.1319 -1.1960 42388TIP3 OH283737 9.430 7.146 12.070 0.2163 -0.0734 -0.7227 42388TIP3 H183738 9.472 7.089 12.135 1.2782 0.1410 -1.2042 42388TIP3 H283739 9.446 7.102 11.987 0.6474 0.6889 -1.0498 42389TIP3 OH283740 7.567 10.842 9.259 -0.7491 0.4961 -0.0872 42389TIP3 H183741 7.572 10.788 9.181 -0.6454 -0.4219 0.5385 42389TIP3 H283742 7.598 10.785 9.330 0.7461 1.8205 0.3829 42390TIP3 OH283743 0.778 5.259 10.800 0.2373 -0.2831 0.0807 42390TIP3 H183744 0.683 5.246 10.804 0.2479 -1.0449 -1.5305 42390TIP3 H283745 0.803 5.280 10.890 -1.4847 0.1657 0.4923 42391TIP3 OH283746 2.744 8.702 9.953 0.1559 -0.7067 0.0936 42391TIP3 H183747 2.770 8.787 9.918 2.4247 -1.1512 0.4938 42391TIP3 H283748 2.728 8.718 10.046 0.0065 -0.6127 0.0518 42392TIP3 OH283749 1.582 3.473 10.578 0.0429 -0.2185 0.4678 42392TIP3 H183750 1.563 3.402 10.639 0.4898 -0.6156 0.1479 42392TIP3 H283751 1.635 3.535 10.629 0.1729 -0.4113 0.5666 42393TIP3 OH283752 11.511 3.477 10.190 0.3730 -0.6178 0.3876 42393TIP3 H183753 11.483 3.563 10.220 2.0872 -0.0087 0.3719 42393TIP3 H283754 11.449 3.454 10.121 -1.8770 -0.7482 2.3542 42394TIP3 OH283755 1.591 4.786 3.217 0.0508 0.0964 -0.3155 42394TIP3 H183756 1.555 4.728 3.149 0.4186 -1.9336 1.1165 42394TIP3 H283757 1.596 4.872 3.175 -0.7686 -0.8316 -2.4799 42395TIP3 OH283758 8.412 6.899 9.193 -0.4261 -0.1240 -0.0245 42395TIP3 H183759 8.327 6.939 9.209 -0.4518 -0.0003 -0.4737 42395TIP3 H283760 8.455 6.900 9.279 -0.7254 0.1602 0.1231 42396TIP3 OH283761 0.406 7.481 7.519 -0.5174 0.2308 0.2146 42396TIP3 H183762 0.343 7.445 7.580 1.1416 0.1788 1.9724 42396TIP3 H283763 0.400 7.576 7.532 0.6030 0.1775 1.3271 42397TIP3 OH283764 1.717 7.535 9.840 0.0962 -0.2518 -0.5944 42397TIP3 H183765 1.702 7.545 9.746 0.3464 1.4407 -0.4871 42397TIP3 H283766 1.630 7.539 9.879 0.1587 1.7828 -0.5725 42398TIP3 OH283767 11.367 4.494 12.700 -0.1192 -0.5173 0.8999 42398TIP3 H183768 11.306 4.532 12.637 0.0917 -0.0956 0.9497 42398TIP3 H283769 11.332 4.407 12.717 -0.3892 -0.4923 0.4897 42399TIP3 OH283770 3.442 0.038 1.803 0.1520 -0.5925 0.0037 42399TIP3 H183771 3.521 -0.011 1.824 0.9712 1.1104 1.1045 42399TIP3 H283772 3.464 0.087 1.724 0.1924 -0.1677 0.2725 42400TIP3 OH283773 6.796 4.740 11.810 0.3741 0.1245 0.1864 42400TIP3 H183774 6.826 4.651 11.795 0.4241 -0.2459 2.2242 42400TIP3 H283775 6.729 4.755 11.744 0.1469 -1.5332 0.0154 42401TIP3 OH283776 9.029 4.145 3.158 0.3561 -0.4452 0.0342 42401TIP3 H183777 9.079 4.104 3.088 -0.2263 1.2735 -1.4724 42401TIP3 H283778 8.964 4.199 3.112 -2.6965 -2.2967 1.8625 42402TIP3 OH283779 9.134 4.649 1.067 0.1749 -0.1382 -0.2934 42402TIP3 H183780 9.153 4.557 1.082 -0.6588 -0.4297 -0.9743 42402TIP3 H283781 9.111 4.654 0.974 0.5329 0.8105 -0.3446 42403TIP3 OH283782 2.246 5.287 9.601 0.5370 0.4976 0.1815 42403TIP3 H183783 2.314 5.230 9.566 0.4724 0.2570 0.4407 42403TIP3 H283784 2.217 5.243 9.681 1.0438 1.2952 0.8250 42404TIP3 OH283785 10.361 5.706 11.694 -0.0017 -0.4764 0.1191 42404TIP3 H183786 10.444 5.667 11.720 1.4102 2.0885 -0.1517 42404TIP3 H283787 10.333 5.656 11.618 2.1607 -0.3952 -0.7828 42405TIP3 OH283788 7.177 7.760 10.727 -0.4938 -0.1387 -0.0798 42405TIP3 H183789 7.231 7.709 10.667 0.2705 -0.3459 0.7773 42405TIP3 H283790 7.218 7.750 10.812 0.1891 2.5736 -0.0065 42406TIP3 OH283791 4.221 4.675 9.813 -0.1620 0.1843 -0.0425 42406TIP3 H183792 4.179 4.738 9.755 -1.2861 1.5235 2.1029 42406TIP3 H283793 4.178 4.591 9.794 -2.7692 1.1941 0.9348 42407TIP3 OH283794 2.030 5.817 3.508 0.2660 -0.1250 0.1440 42407TIP3 H183795 2.001 5.735 3.546 3.4462 -1.5289 -0.1326 42407TIP3 H283796 2.016 5.807 3.414 3.4430 -1.8216 -0.2942 42408TIP3 OH283797 8.370 1.924 12.421 0.3035 -0.6577 -0.2429 42408TIP3 H183798 8.283 1.885 12.416 0.2495 -0.5217 -0.3646 42408TIP3 H283799 8.361 1.997 12.483 -0.2466 0.8540 -1.9917 42409TIP3 OH283800 9.208 7.084 2.318 0.5325 0.2189 0.2984 42409TIP3 H183801 9.150 7.110 2.247 -0.1309 1.5370 1.2886 42409TIP3 H283802 9.264 7.016 2.280 1.4531 2.1507 -2.0255 42410TIP3 OH283803 10.407 1.267 0.682 -0.0507 0.6525 0.0384 42410TIP3 H183804 10.354 1.190 0.665 -0.1039 1.1825 -2.5791 42410TIP3 H283805 10.465 1.241 0.753 -1.3125 -1.1432 0.4740 42411TIP3 OH283806 4.372 5.025 0.341 -0.0457 0.4369 -0.1684 42411TIP3 H183807 4.331 5.049 0.423 0.3008 -0.0378 0.1527 42411TIP3 H283808 4.434 4.955 0.364 0.4798 0.7008 -0.7350 42412TIP3 OH283809 5.527 1.866 1.500 0.0965 -0.2211 -0.2961 42412TIP3 H183810 5.505 1.957 1.518 -1.5208 -0.5966 -0.1841 42412TIP3 H283811 5.617 1.868 1.469 0.1098 1.4017 -0.2170 42413TIP3 OH283812 8.191 0.445 12.604 -0.3636 0.2244 -0.3096 42413TIP3 H183813 8.188 0.373 12.668 -0.5241 1.7930 1.5313 42413TIP3 H283814 8.137 0.414 12.531 -1.4425 -1.0501 0.9610 42414TIP3 OH283815 5.341 9.755 9.956 -0.3859 -0.1731 0.0233 42414TIP3 H183816 5.298 9.832 9.920 -2.3729 -1.2780 -0.1314 42414TIP3 H283817 5.281 9.724 10.024 -0.0813 -2.0491 -0.4952 42415TIP3 OH283818 0.419 5.506 11.149 0.4824 0.3236 0.1067 42415TIP3 H183819 0.450 5.470 11.232 0.9525 0.8073 0.1435 42415TIP3 H283820 0.495 5.550 11.111 0.6123 -0.9427 -1.1763 42416TIP3 OH283821 6.909 7.087 10.162 0.3909 0.1309 0.4454 42416TIP3 H183822 6.900 7.171 10.118 -1.3807 -0.3128 -0.1244 42416TIP3 H283823 6.843 7.088 10.232 0.0411 -0.9392 0.1565 42417TIP3 OH283824 0.362 6.403 9.708 0.5030 -0.2204 0.0061 42417TIP3 H183825 0.400 6.337 9.767 0.9856 1.8608 2.1537 42417TIP3 H283826 0.429 6.417 9.642 1.8980 0.5766 1.5299 42418TIP3 OH283827 1.736 2.785 0.813 -0.4701 -0.8122 0.5916 42418TIP3 H183828 1.813 2.736 0.783 0.0102 0.3635 -0.1413 42418TIP3 H283829 1.703 2.828 0.734 -1.5931 -0.8861 1.0000 42419TIP3 OH283830 10.909 3.863 9.076 -0.0704 -0.3430 -0.5289 42419TIP3 H183831 10.886 3.836 8.988 -0.1079 0.2932 -0.7205 42419TIP3 H283832 10.968 3.938 9.065 -0.5970 0.1678 -0.0287 42420TIP3 OH283833 11.288 10.626 10.357 0.2494 0.1506 0.1616 42420TIP3 H183834 11.288 10.627 10.262 1.0046 0.1062 0.1547 42420TIP3 H283835 11.267 10.535 10.380 1.9561 -0.3067 0.0053 42421TIP3 OH283836 2.961 7.445 10.638 0.3024 -0.2422 0.0210 42421TIP3 H183837 2.904 7.428 10.562 1.4261 -0.7003 -0.7601 42421TIP3 H283838 2.915 7.405 10.712 -0.2908 -0.8002 -0.6319 42422TIP3 OH283839 1.733 1.904 11.845 -0.6900 -0.1680 0.3826 42422TIP3 H183840 1.702 1.856 11.769 0.2842 -1.4353 0.7614 42422TIP3 H283841 1.775 1.982 11.809 -0.1632 -0.7913 -0.3907 42423TIP3 OH283842 7.598 7.634 2.349 -0.0111 0.0120 -0.0613 42423TIP3 H183843 7.602 7.575 2.274 2.7797 -1.0690 0.8211 42423TIP3 H283844 7.553 7.712 2.315 -0.4857 -1.1471 -2.3094 42424TIP3 OH283845 7.263 0.466 0.320 0.0424 0.1451 -0.1568 42424TIP3 H183846 7.329 0.462 0.389 -1.1453 0.8069 1.0606 42424TIP3 H283847 7.200 0.398 0.343 -2.0637 2.3992 1.3247 42425TIP3 OH283848 5.503 1.882 2.573 -0.3707 -0.5920 0.6831 42425TIP3 H183849 5.533 1.950 2.634 -0.7495 1.7842 -1.6227 42425TIP3 H283850 5.419 1.854 2.609 -0.8709 1.1833 1.0075 42426TIP3 OH283851 4.026 3.487 12.591 0.2271 0.6501 0.3597 42426TIP3 H183852 3.979 3.550 12.646 0.2933 2.0722 -1.1099 42426TIP3 H283853 4.029 3.529 12.505 -1.0375 -2.0427 -1.1175 42427TIP3 OH283854 3.253 10.696 0.512 0.3954 -0.3762 0.6603 42427TIP3 H183855 3.269 10.700 0.417 -1.8939 2.4904 0.2523 42427TIP3 H283856 3.326 10.744 0.550 -1.2185 3.0592 -0.2210 42428TIP3 OH283857 6.600 2.373 4.133 0.0313 0.0032 -0.0070 42428TIP3 H183858 6.693 2.379 4.155 0.4595 0.4727 -1.7818 42428TIP3 H283859 6.581 2.280 4.136 0.5522 -0.0978 0.3963 42429TIP3 OH283860 6.590 7.406 4.530 0.0708 -0.0175 -0.4515 42429TIP3 H183861 6.615 7.435 4.618 -2.0747 -1.6499 0.7873 42429TIP3 H283862 6.527 7.472 4.501 1.4925 1.0539 -1.2411 42430TIP3 OH283863 7.461 9.673 13.043 0.4283 -0.2451 0.6171 42430TIP3 H183864 7.424 9.624 13.117 -1.3066 0.7619 0.4681 42430TIP3 H283865 7.461 9.765 13.073 1.3381 -0.0242 -0.0146 42431TIP3 OH283866 1.174 7.300 0.548 0.2755 0.6357 -0.1036 42431TIP3 H183867 1.121 7.364 0.499 0.4899 0.7450 -0.1945 42431TIP3 H283868 1.188 7.341 0.633 -0.7757 0.0967 0.3369 42432TIP3 OH283869 0.233 6.203 1.597 0.2748 0.2658 0.5401 42432TIP3 H183870 0.309 6.200 1.655 -0.1104 -1.2368 1.0309 42432TIP3 H283871 0.183 6.279 1.627 1.2840 0.9358 0.5810 42433TIP3 OH283872 5.796 5.581 10.086 -0.0339 0.2295 -0.1047 42433TIP3 H183873 5.729 5.552 10.024 -0.2947 -0.3830 0.4496 42433TIP3 H283874 5.754 5.574 10.172 1.0146 -1.0505 0.3430 42434TIP3 OH283875 8.619 7.265 12.162 -0.3398 0.0693 0.8105 42434TIP3 H183876 8.633 7.347 12.209 -0.7763 0.6804 -0.1089 42434TIP3 H283877 8.530 7.238 12.186 -0.1218 -0.2588 1.2762 42435TIP3 OH283878 3.267 1.280 0.131 0.1805 0.4616 0.1611 42435TIP3 H183879 3.231 1.205 0.082 -1.8734 1.6913 -0.3114 42435TIP3 H283880 3.316 1.330 0.066 -1.8495 1.6432 -0.5552 42436TIP3 OH283881 0.258 8.596 2.695 -0.4245 0.3595 0.2109 42436TIP3 H183882 0.167 8.627 2.695 -0.9904 -1.2422 0.1914 42436TIP3 H283883 0.256 8.514 2.744 0.6479 -0.7081 -1.4240 42437TIP3 OH283884 8.846 9.522 0.511 0.5786 -0.5516 -0.3804 42437TIP3 H183885 8.905 9.468 0.458 1.4409 1.7279 -1.8763 42437TIP3 H283886 8.788 9.563 0.448 -0.5462 -0.2796 0.7904 42438TIP3 OH283887 0.135 2.519 0.410 -0.0601 0.4734 0.1977 42438TIP3 H183888 0.185 2.456 0.358 -1.5329 -0.1889 -0.4665 42438TIP3 H283889 0.156 2.498 0.500 1.2512 0.5589 -0.0619 42439TIP3 OH283890 3.633 4.283 4.704 0.4261 -0.0686 -0.3062 42439TIP3 H183891 3.716 4.329 4.715 0.7524 -0.7109 -0.0195 42439TIP3 H283892 3.649 4.196 4.741 0.3490 -0.9807 -2.2827 42440TIP3 OH283893 4.907 3.466 3.904 0.3589 0.3975 0.4635 42440TIP3 H183894 4.894 3.558 3.883 0.5147 0.8701 2.2348 42440TIP3 H283895 4.875 3.418 3.828 -1.3550 1.8665 0.2158 42441TIP3 OH283896 11.103 11.830 12.716 -0.5256 -0.0686 -0.4429 42441TIP3 H183897 11.094 11.745 12.758 -0.2177 -0.2939 -0.8319 42441TIP3 H283898 11.108 11.811 12.623 -0.6218 0.3887 -0.5465 42442TIP3 OH283899 6.266 1.144 12.071 -0.4307 0.0386 0.3189 42442TIP3 H183900 6.171 1.146 12.078 -0.5315 -0.5020 -0.5936 42442TIP3 H283901 6.293 1.078 12.135 -0.7146 -0.1289 0.2700 42443TIP3 OH283902 10.695 11.586 9.677 0.1324 0.1327 -0.0196 42443TIP3 H183903 10.703 11.637 9.757 2.6214 -0.3586 0.1258 42443TIP3 H283904 10.669 11.650 9.610 -0.8381 0.7598 0.9338 42444TIP3 OH283905 5.041 0.638 4.946 0.4632 0.1557 -0.1662 42444TIP3 H183906 5.061 0.709 5.008 -1.1486 -0.9312 1.7048 42444TIP3 H283907 5.003 0.569 5.000 0.0507 -1.3288 -2.2414 42445TIP3 OH283908 10.388 4.651 0.459 0.4953 0.0583 0.1968 42445TIP3 H183909 10.349 4.566 0.443 -0.1948 0.4596 -0.2943 42445TIP3 H283910 10.401 4.654 0.554 0.3316 -0.5060 0.2374 42446TIP3 OH283911 10.452 2.898 9.730 0.0022 0.0980 -0.0671 42446TIP3 H183912 10.408 2.831 9.678 -1.5725 2.2138 -1.6099 42446TIP3 H283913 10.480 2.964 9.667 -0.4979 1.9922 1.5764 42447TIP3 OH283914 1.140 11.262 12.635 0.4745 0.1979 0.0859 42447TIP3 H183915 1.153 11.352 12.664 -2.4358 1.3510 -1.7689 42447TIP3 H283916 1.166 11.263 12.543 -1.2915 -0.3180 -0.4580 42448TIP3 OH283917 6.047 6.014 12.150 0.0852 0.4478 0.0749 42448TIP3 H183918 6.019 6.029 12.240 2.0017 -0.4681 0.8913 42448TIP3 H283919 5.977 5.960 12.112 -0.8503 1.0171 0.9330 42449TIP3 OH283920 2.527 10.016 0.969 -0.5379 0.8287 -0.7707 42449TIP3 H183921 2.618 10.008 0.996 -1.4264 1.5491 3.0755 42449TIP3 H283922 2.511 9.939 0.915 1.6483 -0.8832 0.8293 42450TIP3 OH283923 0.145 5.588 9.623 -0.3030 0.0449 0.3526 42450TIP3 H183924 0.144 5.644 9.546 -1.1278 0.2882 0.5261 42450TIP3 H283925 0.187 5.640 9.692 -1.8813 0.8286 0.7688 42451TIP3 OH283926 8.602 4.510 3.606 0.5181 0.6533 -0.4051 42451TIP3 H183927 8.661 4.546 3.673 1.2238 -1.1732 0.0233 42451TIP3 H283928 8.573 4.586 3.556 1.7422 1.8217 0.5811 42452TIP3 OH283929 9.912 1.001 1.918 -0.4169 0.1355 0.5508 42452TIP3 H183930 9.948 0.944 1.850 -1.6535 0.2374 -0.2273 42452TIP3 H283931 9.888 1.081 1.872 -2.2651 -0.1950 0.8632 42453TIP3 OH283932 2.019 1.649 11.287 0.2777 -0.2240 0.1517 42453TIP3 H183933 2.026 1.555 11.299 -0.3568 -0.4863 -1.3172 42453TIP3 H283934 1.940 1.673 11.335 0.8617 -0.2916 1.1775 42454TIP3 OH283935 8.036 5.112 1.781 -0.1778 -0.1169 -0.0229 42454TIP3 H183936 7.955 5.086 1.825 -0.2316 -1.0107 -0.6126 42454TIP3 H283937 8.086 5.030 1.771 1.0950 0.5151 0.8968 42455TIP3 OH283938 7.420 7.193 12.803 -0.0605 0.1847 0.1620 42455TIP3 H183939 7.327 7.215 12.792 -0.0440 -0.2263 -0.9559 42455TIP3 H283940 7.421 7.099 12.823 0.0523 0.4757 1.6413 42456TIP3 OH283941 0.627 11.565 9.872 0.5758 0.0675 -0.3707 42456TIP3 H183942 0.695 11.616 9.916 1.8499 -1.0386 -0.9798 42456TIP3 H283943 0.642 11.581 9.779 -0.7438 0.6908 -0.5063 42457TIP3 OH283944 0.714 1.114 9.800 0.2817 -0.0242 -0.5738 42457TIP3 H183945 0.777 1.139 9.867 1.2650 0.1415 -1.5203 42457TIP3 H283946 0.716 1.018 9.800 -0.6888 -0.0599 0.4942 42458TIP3 OH283947 9.689 2.352 0.843 0.4495 0.2398 -0.0683 42458TIP3 H183948 9.762 2.387 0.791 -0.3286 0.0108 -1.3435 42458TIP3 H283949 9.718 2.265 0.869 0.5664 0.0728 -0.7335 42459TIP3 OH283950 4.518 11.534 12.671 0.2244 -0.1840 -0.0208 42459TIP3 H183951 4.533 11.584 12.751 1.2552 0.7441 -0.7592 42459TIP3 H283952 4.588 11.469 12.670 1.6993 1.3160 -1.2825 42460TIP3 OH283953 5.747 10.422 2.392 -0.4422 -0.3119 0.4480 42460TIP3 H183954 5.788 10.416 2.479 1.3881 0.7764 -0.2704 42460TIP3 H283955 5.733 10.516 2.380 -0.7638 -0.4665 -0.4046 42461TIP3 OH283956 2.633 1.553 9.502 -0.1217 0.3950 -0.5415 42461TIP3 H183957 2.688 1.631 9.512 -1.3915 1.1767 0.7836 42461TIP3 H283958 2.567 1.579 9.438 0.4502 -0.2070 -1.3955 42462TIP3 OH283959 10.326 4.405 0.410 -0.7208 -0.2703 -0.4625 42462TIP3 H183960 10.236 4.395 0.443 -0.5256 -1.9927 -0.3255 42462TIP3 H283961 10.339 4.327 0.355 0.2993 0.5571 -1.4277 42463TIP3 OH283962 6.621 2.047 9.014 -1.2924 0.4656 -0.3465 42463TIP3 H183963 6.568 1.980 8.971 0.1108 -1.5223 0.8348 42463TIP3 H283964 6.708 2.038 8.974 -0.4768 -0.0911 1.4539 42464TIP3 OH283965 9.379 9.687 0.829 0.6763 0.2814 -0.0154 42464TIP3 H183966 9.335 9.697 0.914 -0.2685 -2.7042 -0.0329 42464TIP3 H283967 9.327 9.739 0.768 1.2965 2.3763 1.1328 42465TIP3 OH283968 1.435 5.706 0.234 0.0533 -0.6520 -0.3475 42465TIP3 H183969 1.343 5.679 0.232 0.0208 -0.5656 -0.0356 42465TIP3 H283970 1.436 5.791 0.191 0.0017 -0.6889 -0.4235 42466TIP3 OH283971 9.501 2.496 0.695 -0.2818 -0.0446 0.5859 42466TIP3 H183972 9.539 2.462 0.776 -1.1663 1.9784 1.9175 42466TIP3 H283973 9.410 2.466 0.697 0.0135 -1.1129 -0.3830 42467TIP3 OH283974 3.534 8.542 3.268 -0.2073 0.0409 0.5794 42467TIP3 H183975 3.460 8.600 3.288 0.6446 0.5925 2.3606 42467TIP3 H283976 3.505 8.456 3.298 -0.6321 -0.0230 -0.0000 42468TIP3 OH283977 10.522 4.695 10.859 0.0928 0.5624 -0.1539 42468TIP3 H183978 10.568 4.776 10.879 0.5419 0.3862 -0.4508 42468TIP3 H283979 10.494 4.662 10.944 1.6349 0.0250 0.1846 42469TIP3 OH283980 7.783 9.221 3.618 -0.6802 0.4449 0.1304 42469TIP3 H183981 7.789 9.154 3.686 1.9324 1.1703 0.7320 42469TIP3 H283982 7.716 9.281 3.650 -2.0465 -1.0847 0.2675 42470TIP3 OH283983 7.400 5.530 10.948 -0.4004 0.6783 0.1704 42470TIP3 H183984 7.343 5.581 11.006 0.0819 1.7592 -0.2730 42470TIP3 H283985 7.489 5.548 10.979 -0.1744 0.7815 -0.5136 42471TIP3 OH283986 7.421 9.493 0.607 -0.1583 -0.1837 -0.6228 42471TIP3 H183987 7.482 9.555 0.567 -0.2473 -0.2142 -0.8064 42471TIP3 H283988 7.357 9.547 0.653 0.0229 -0.1518 -0.4023 42472TIP3 OH283989 8.954 8.441 1.641 -0.0373 0.9127 -0.0730 42472TIP3 H183990 9.042 8.404 1.632 -0.7944 -0.9197 -0.5174 42472TIP3 H283991 8.942 8.495 1.563 -0.9368 -2.6145 -2.6538 42473TIP3 OH283992 4.183 6.569 9.932 0.0714 -0.0166 0.2227 42473TIP3 H183993 4.272 6.604 9.933 -0.6945 2.0764 -0.6075 42473TIP3 H283994 4.139 6.613 10.005 -1.0288 1.1583 -1.0967 42474TIP3 OH283995 1.018 5.247 12.994 0.4055 -0.1049 0.1359 42474TIP3 H183996 1.008 5.336 12.961 1.2289 -0.9451 -2.5867 42474TIP3 H283997 1.109 5.242 13.023 0.1242 0.1550 1.1051 42475TIP3 OH283998 8.789 6.543 11.760 0.0708 0.5950 0.8083 42475TIP3 H183999 8.797 6.481 11.688 -0.1125 1.7998 -0.2839 42475TIP3 H284000 8.827 6.624 11.726 -1.5424 1.6687 1.4569 42476TIP3 OH284001 11.320 10.609 0.779 0.1042 0.1436 0.0046 42476TIP3 H184002 11.311 10.700 0.751 2.7361 0.5371 0.1998 42476TIP3 H284003 11.396 10.576 0.730 -0.0148 -1.5536 0.8869 42477TIP3 OH284004 1.778 1.788 1.460 0.4999 0.1196 -0.4579 42477TIP3 H184005 1.823 1.725 1.517 -0.4114 -0.7880 -0.7115 42477TIP3 H284006 1.718 1.834 1.518 -0.1882 -0.5726 -0.6061 42478TIP3 OH284007 7.662 2.616 1.053 0.2348 0.6962 -0.2849 42478TIP3 H184008 7.625 2.662 0.977 -1.5154 0.3714 0.3179 42478TIP3 H284009 7.627 2.664 1.129 1.1236 0.3867 0.3358 42479TIP3 OH284010 2.834 1.186 10.002 -0.4283 -0.4088 -0.2697 42479TIP3 H184011 2.818 1.094 10.021 1.2867 -0.4368 1.2476 42479TIP3 H284012 2.778 1.233 10.064 -0.1148 -0.4446 0.0415 42480TIP3 OH284013 9.139 0.950 3.641 -0.1011 0.0905 0.2166 42480TIP3 H184014 9.150 0.961 3.547 1.0074 1.6996 0.4818 42480TIP3 H284015 9.223 0.916 3.671 -1.3209 -3.1084 0.3406 42481TIP3 OH284016 6.629 1.606 1.530 -0.3454 0.1188 -0.4357 42481TIP3 H184017 6.651 1.615 1.622 -0.5647 0.5735 -0.4233 42481TIP3 H284018 6.668 1.683 1.488 -0.6900 0.1907 -0.6344 42482TIP3 OH284019 7.626 0.456 8.381 -0.8286 -0.5017 -0.2084 42482TIP3 H184020 7.616 0.551 8.381 -0.0779 -0.4070 -0.8714 42482TIP3 H284021 7.721 0.442 8.376 -0.9050 -1.2859 0.2913 42483TIP3 OH284022 3.058 0.905 4.071 -0.4190 0.4721 -0.2296 42483TIP3 H184023 3.132 0.889 4.013 -0.1337 0.4954 0.1280 42483TIP3 H284024 3.077 0.854 4.150 0.3204 2.2343 0.7706 42484TIP3 OH284025 9.802 4.516 2.541 0.2050 -0.2528 0.1151 42484TIP3 H184026 9.771 4.565 2.464 -0.7392 0.4728 0.9392 42484TIP3 H284027 9.811 4.581 2.609 -1.4364 -1.2513 1.3535 42485TIP3 OH284028 7.516 11.514 1.876 0.0181 -0.4516 -0.1456 42485TIP3 H184029 7.533 11.475 1.962 -1.3514 -1.4956 -0.3155 42485TIP3 H284030 7.523 11.608 1.891 -0.0731 -0.6219 1.0850 42486TIP3 OH284031 5.618 0.248 12.834 0.1940 -0.0081 0.0447 42486TIP3 H184032 5.528 0.239 12.801 -0.3363 -2.9024 1.9502 42486TIP3 H284033 5.673 0.233 12.758 -0.8616 1.3661 -1.0680 42487TIP3 OH284034 2.893 9.784 8.745 0.2471 -0.3025 0.0418 42487TIP3 H184035 2.836 9.726 8.695 -0.0169 -1.1744 1.2950 42487TIP3 H284036 2.940 9.726 8.806 1.1588 0.6121 0.2497 42488TIP3 OH284037 1.837 8.953 9.753 0.4285 -0.0624 -0.1973 42488TIP3 H184038 1.904 8.976 9.818 -0.6454 0.4967 0.7371 42488TIP3 H284039 1.849 9.019 9.684 -0.1256 0.9859 0.6765 42489TIP3 OH284040 0.649 2.255 4.221 -0.3513 0.1902 0.3703 42489TIP3 H184041 0.589 2.186 4.193 1.0620 -1.5539 1.3724 42489TIP3 H284042 0.593 2.328 4.245 -1.9451 -0.7642 -0.3117 42490TIP3 OH284043 0.816 9.876 1.288 0.6113 0.3382 0.4682 42490TIP3 H184044 0.757 9.811 1.325 -0.3558 0.9362 0.0022 42490TIP3 H284045 0.902 9.832 1.288 0.4277 -0.1000 2.2529 42491TIP3 OH284046 9.860 10.231 2.335 -0.0893 -0.2886 0.3290 42491TIP3 H184047 9.816 10.149 2.314 0.2629 -0.0819 -1.3702 42491TIP3 H284048 9.876 10.273 2.250 -1.0092 1.9497 1.1726 42492TIP3 OH284049 8.601 4.523 9.129 0.0871 0.5647 -0.7022 42492TIP3 H184050 8.652 4.564 9.199 0.0558 1.6365 -1.2841 42492TIP3 H284051 8.606 4.585 9.056 1.6546 -1.3144 -2.3226 42493TIP3 OH284052 9.423 3.387 0.278 0.0600 -0.0568 -0.4282 42493TIP3 H184053 9.357 3.433 0.226 -0.2123 -0.3714 -0.3655 42493TIP3 H284054 9.424 3.298 0.244 -1.0951 -0.6500 0.9687 42494TIP3 OH284055 7.337 3.249 13.183 0.0027 -0.3690 0.8889 42494TIP3 H184056 7.409 3.312 13.189 -0.7544 0.5704 0.4056 42494TIP3 H284057 7.379 3.166 13.161 0.7320 0.7034 -2.1810 42495TIP3 OH284058 5.521 11.514 0.899 -0.1286 -0.2368 0.2530 42495TIP3 H184059 5.494 11.461 0.825 0.5049 -0.4557 0.1697 42495TIP3 H284060 5.609 11.482 0.920 0.5854 1.2821 -0.2790 42496TIP3 OH284061 8.399 11.513 1.215 0.2369 -0.3056 -0.0935 42496TIP3 H184062 8.390 11.543 1.306 -2.5079 1.1365 -0.7191 42496TIP3 H284063 8.473 11.564 1.181 0.2589 0.3527 0.8812 42497TIP3 OH284064 5.684 1.797 0.797 -0.2098 -0.5060 -0.0303 42497TIP3 H184065 5.622 1.842 0.854 -0.1879 0.0577 -0.4326 42497TIP3 H284066 5.629 1.760 0.727 -0.1103 -0.1220 -0.3136 42498TIP3 OH284067 5.145 3.371 10.150 -0.1239 0.3189 0.0334 42498TIP3 H184068 5.072 3.410 10.198 0.5679 1.6354 0.0642 42498TIP3 H284069 5.202 3.445 10.130 2.3266 -0.9364 1.9117 42499TIP3 OH284070 2.670 11.118 0.472 -0.1722 0.4177 0.2302 42499TIP3 H184071 2.635 11.180 0.408 0.7470 0.8768 0.1612 42499TIP3 H284072 2.658 11.162 0.556 -0.6213 0.1685 0.2986 42500TIP3 OH284073 7.656 5.215 10.547 -0.6469 0.0920 -0.0928 42500TIP3 H184074 7.592 5.173 10.605 0.5189 0.7693 1.7676 42500TIP3 H284075 7.708 5.143 10.512 -0.3031 -0.2339 1.0508 42501TIP3 OH284076 3.150 3.162 9.467 0.2467 -0.5737 0.0351 42501TIP3 H184077 3.075 3.102 9.475 0.0503 -0.2682 0.5204 42501TIP3 H284078 3.181 3.173 9.557 2.6001 -2.8432 -0.3523 42502TIP3 OH284079 0.451 0.480 12.840 0.1217 0.3030 -0.6184 42502TIP3 H184080 0.445 0.476 12.935 1.2601 0.9577 -0.4975 42502TIP3 H284081 0.527 0.426 12.819 -0.3832 -0.1974 -1.2046 42503TIP3 OH284082 2.766 3.987 0.190 0.3051 -0.6946 0.0180 42503TIP3 H184083 2.818 3.912 0.161 -0.5601 -2.2861 2.3311 42503TIP3 H284084 2.825 4.038 0.244 0.5009 -0.4535 -0.4198 42504TIP3 OH284085 11.030 10.704 12.546 -0.2609 0.1199 -0.3392 42504TIP3 H184086 11.008 10.642 12.477 0.3466 1.0125 -1.3538 42504TIP3 H284087 10.976 10.676 12.621 -0.2953 -1.3759 -0.8842 42505TIP3 OH284088 1.545 11.560 1.649 -0.5225 0.2724 0.3025 42505TIP3 H184089 1.630 11.525 1.672 -0.9864 -1.9592 -1.0608 42505TIP3 H284090 1.483 11.509 1.701 -1.1417 0.0350 -0.6423 42506TIP3 OH284091 7.060 4.667 1.580 -0.3699 -0.5910 0.4806 42506TIP3 H184092 7.081 4.577 1.558 -0.5417 -0.4874 -0.1283 42506TIP3 H284093 7.012 4.700 1.504 1.2498 0.5588 -0.0969 42507TIP3 OH284094 3.730 1.120 3.039 0.0726 0.0491 -0.2107 42507TIP3 H184095 3.688 1.139 3.123 0.1063 -0.1926 -0.1380 42507TIP3 H284096 3.758 1.029 3.046 1.9859 0.6127 0.3574 42508TIP3 OH284097 6.975 2.018 10.439 0.5741 0.1533 1.4957 42508TIP3 H184098 7.038 2.083 10.470 0.8625 0.7849 -0.3224 42508TIP3 H284099 7.028 1.945 10.407 0.3956 0.5231 0.3175 42509TIP3 OH284100 5.201 2.204 4.288 -0.2685 -0.1429 -0.2780 42509TIP3 H184101 5.222 2.283 4.238 3.6738 0.3160 1.6964 42509TIP3 H284102 5.221 2.132 4.228 0.3887 0.3988 -0.7284 42510TIP3 OH284103 2.934 3.921 3.739 0.2117 -0.1693 0.2747 42510TIP3 H184104 3.007 3.859 3.742 0.6375 0.3588 1.2631 42510TIP3 H284105 2.975 4.004 3.716 0.0831 0.3450 1.8443 42511TIP3 OH284106 5.873 8.688 12.359 -0.5476 0.6956 -0.1190 42511TIP3 H184107 5.834 8.669 12.274 -0.5013 -0.3231 0.0841 42511TIP3 H284108 5.965 8.709 12.339 -0.2124 -0.7912 -0.2066 42512TIP3 OH284109 5.881 5.525 13.067 0.1253 0.3426 0.1472 42512TIP3 H184110 5.935 5.600 13.093 1.1836 -1.5431 4.0870 42512TIP3 H284111 5.943 5.452 13.062 -1.3997 -0.9820 0.0503 42513TIP3 OH284112 2.136 8.537 4.412 -0.0117 0.3891 0.4478 42513TIP3 H184113 2.156 8.515 4.503 -1.0456 2.3064 1.1921 42513TIP3 H284114 2.065 8.601 4.418 -1.3402 -0.7560 -1.7937 42514TIP3 OH284115 0.899 10.092 8.309 -0.3710 0.3223 0.1886 42514TIP3 H184116 0.865 10.032 8.242 0.2386 0.0033 0.1631 42514TIP3 H284117 0.906 10.177 8.264 0.7618 -0.0571 -0.3754 42515TIP3 OH284118 1.678 5.997 9.920 0.7143 0.6331 -1.5651 42515TIP3 H184119 1.645 6.073 9.873 0.3732 0.5567 -1.4525 42515TIP3 H284120 1.627 5.923 9.887 0.5848 0.5545 -1.1929 42516TIP3 OH284121 6.654 9.410 11.719 0.2394 -0.0400 0.0681 42516TIP3 H184122 6.648 9.380 11.628 -0.4573 -0.4910 0.2509 42516TIP3 H284123 6.712 9.486 11.716 1.9182 -1.2859 -0.4420 42517TIP3 OH284124 0.229 6.517 3.097 -1.3084 0.3560 -0.2603 42517TIP3 H184125 0.200 6.464 3.023 -0.2324 -0.7135 0.0483 42517TIP3 H284126 0.214 6.608 3.069 -0.2497 0.0106 -2.0934 42518TIP3 OH284127 3.590 7.158 2.203 0.5082 -0.9310 0.3282 42518TIP3 H184128 3.596 7.241 2.157 1.7169 -1.7097 -0.9773 42518TIP3 H284129 3.651 7.100 2.158 1.3747 -1.9046 2.5860 42519TIP3 OH284130 1.503 6.444 0.321 -0.2254 0.3807 0.4121 42519TIP3 H184131 1.479 6.488 0.240 0.7320 0.3080 0.0672 42519TIP3 H284132 1.455 6.361 0.320 -1.6727 1.1945 0.8377 42520TIP3 OH284133 2.244 2.171 9.945 -0.4669 -0.0161 0.4847 42520TIP3 H184134 2.235 2.161 10.040 -0.6401 0.1351 0.4859 42520TIP3 H284135 2.166 2.128 9.909 -0.0101 -0.7597 0.3696 42521TIP3 OH284136 2.708 6.994 10.553 0.4033 0.2038 0.7003 42521TIP3 H184137 2.741 7.009 10.641 -0.5253 0.1208 1.0676 42521TIP3 H284138 2.618 6.963 10.565 -0.5890 2.4397 -0.3293 42522TIP3 OH284139 9.623 5.089 12.463 0.2156 0.3226 -0.3151 42522TIP3 H184140 9.591 5.166 12.417 -1.9732 -0.5056 -0.2793 42522TIP3 H284141 9.642 5.026 12.394 0.8369 0.4676 -0.2810 42523TIP3 OH284142 6.101 0.530 8.021 0.4243 0.0235 -0.1537 42523TIP3 H184143 6.155 0.575 8.087 2.6471 -2.6870 0.0846 42523TIP3 H284144 6.084 0.597 7.955 0.6286 2.0701 1.7411 42524TIP3 OH284145 8.816 2.623 9.967 0.3533 -0.2762 0.6247 42524TIP3 H184146 8.866 2.543 9.952 0.2986 -0.4023 1.0955 42524TIP3 H284147 8.880 2.684 10.003 0.3370 -0.1935 0.5126 42525TIP3 OH284148 3.172 4.972 9.684 0.3686 -0.4479 -0.2335 42525TIP3 H184149 3.173 5.045 9.623 0.2943 0.5368 0.9032 42525TIP3 H284150 3.093 4.923 9.662 1.2556 -1.1480 -2.0651 42526TIP3 OH284151 4.547 4.066 10.745 -0.3248 0.2032 -0.2510 42526TIP3 H184152 4.483 4.118 10.695 1.3693 0.8517 -1.8733 42526TIP3 H284153 4.572 4.123 10.818 -1.0825 0.2096 0.0162 42527TIP3 OH284154 11.391 5.066 8.471 0.7644 -0.2119 0.0455 42527TIP3 H184155 11.408 5.056 8.377 -1.8160 -0.7463 -0.4365 42527TIP3 H284156 11.360 5.157 8.480 2.0823 0.2137 0.6172 42528TIP3 OH284157 5.699 6.162 0.908 -0.1011 -0.1712 -0.0034 42528TIP3 H184158 5.780 6.112 0.917 1.2836 1.9886 0.0208 42528TIP3 H284159 5.705 6.204 0.823 -0.7588 0.7458 0.3763 42529TIP3 OH284160 11.166 9.928 1.945 0.3173 0.1617 -0.0691 42529TIP3 H184161 11.168 9.915 1.850 -0.4159 -0.2378 -0.0369 42529TIP3 H284162 11.230 9.865 1.979 5.0387 4.1075 -0.6264 42530TIP3 OH284163 10.024 10.304 0.377 0.4775 0.1292 0.7205 42530TIP3 H184164 10.096 10.243 0.363 0.6502 -0.0074 2.0648 42530TIP3 H284165 9.973 10.300 0.296 2.5438 1.0480 -0.7173 42531TIP3 OH284166 5.159 4.748 3.617 0.1222 -0.5373 -0.5075 42531TIP3 H184167 5.162 4.654 3.634 -0.6689 -0.3348 0.9423 42531TIP3 H284168 5.238 4.766 3.566 -1.1972 -2.4348 -3.4577 42532TIP3 OH284169 9.992 0.956 1.424 0.1321 -0.0848 -0.2519 42532TIP3 H184170 9.976 1.042 1.387 -0.6189 1.8559 3.9822 42532TIP3 H284171 9.910 0.908 1.411 0.1126 0.2571 -1.4985 42533TIP3 OH284172 1.232 6.132 4.672 0.7676 -0.9162 -0.1661 42533TIP3 H184173 1.312 6.147 4.724 -0.2302 -0.5494 1.3264 42533TIP3 H284174 1.251 6.053 4.621 2.0694 -0.8584 0.1922 42534TIP3 OH284175 2.988 0.006 8.990 0.2552 0.4035 0.1838 42534TIP3 H184176 2.948 -0.048 8.923 1.8024 -0.1384 -0.3509 42534TIP3 H284177 2.945 0.091 8.982 -0.0478 0.1524 -1.0505 42535TIP3 OH284178 4.573 0.738 9.653 -0.3611 -0.5429 -0.3038 42535TIP3 H184179 4.665 0.764 9.655 -0.6311 0.4642 1.8084 42535TIP3 H284180 4.538 0.766 9.738 -2.1781 -2.5769 -0.2842 42536TIP3 OH284181 3.880 0.285 1.218 0.0925 -0.6228 0.1468 42536TIP3 H184182 3.867 0.305 1.310 -1.1217 0.1935 -0.1823 42536TIP3 H284183 3.792 0.265 1.185 0.7882 -3.3774 -0.2984 42537TIP3 OH284184 10.598 -0.030 0.703 -0.0500 -0.3104 -0.1754 42537TIP3 H184185 10.529 0.022 0.744 0.4681 -0.1003 0.4418 42537TIP3 H284186 10.670 0.031 0.689 0.5335 -0.8247 0.4818 42538TIP3 OH284187 1.737 4.216 10.310 -0.3802 0.4155 0.6223 42538TIP3 H184188 1.689 4.151 10.362 -0.0373 0.1563 0.6159 42538TIP3 H284189 1.794 4.260 10.372 0.9662 -0.7578 0.2719 42539TIP3 OH284190 10.258 1.278 3.740 -0.1010 0.1773 -0.0258 42539TIP3 H184191 10.295 1.207 3.687 0.6174 -0.0867 0.8044 42539TIP3 H284192 10.333 1.330 3.766 -0.5845 1.0152 -0.2816 42540TIP3 OH284193 2.910 6.424 12.146 0.3015 0.3591 0.3339 42540TIP3 H184194 2.942 6.442 12.057 -0.5297 -1.1851 -0.3327 42540TIP3 H284195 2.816 6.409 12.135 -0.1015 1.6569 1.7404 42541TIP3 OH284196 10.417 3.923 1.303 -0.0871 -0.5129 -0.3860 42541TIP3 H184197 10.328 3.946 1.329 -0.0900 -0.0541 -0.7712 42541TIP3 H284198 10.430 3.835 1.337 -0.4957 -0.3763 0.1389 42542TIP3 OH284199 1.639 0.407 11.303 0.6483 -0.4208 -0.2835 42542TIP3 H184200 1.640 0.317 11.270 1.7156 -0.3267 -0.5548 42542TIP3 H284201 1.559 0.446 11.267 1.7043 -0.3416 -2.7657 42543TIP3 OH284202 6.790 3.321 0.146 -0.1152 0.3652 -0.3994 42543TIP3 H184203 6.819 3.247 0.093 0.6946 0.6258 -0.3327 42543TIP3 H284204 6.847 3.393 0.120 -0.3218 0.7395 0.1654 42544TIP3 OH284205 5.797 1.822 1.438 0.1452 0.3255 0.1309 42544TIP3 H184206 5.862 1.822 1.368 -1.3161 0.4813 -1.2684 42544TIP3 H284207 5.822 1.748 1.494 0.3535 -0.9034 -1.5182 42545TIP3 OH284208 8.442 10.365 11.826 0.1950 0.2714 -0.5313 42545TIP3 H184209 8.531 10.382 11.857 -0.2467 1.5818 0.0616 42545TIP3 H284210 8.431 10.270 11.838 1.7384 -0.0312 -1.2715 42546TIP3 OH284211 2.436 8.293 2.314 -0.1220 0.0356 -0.0351 42546TIP3 H184212 2.406 8.264 2.400 0.0038 0.1492 0.0479 42546TIP3 H284213 2.519 8.337 2.332 -0.4697 0.7363 -0.1200 42547TIP3 OH284214 9.700 8.477 4.006 0.1209 0.1738 -0.0573 42547TIP3 H184215 9.639 8.509 4.073 -2.1487 -0.1080 -1.8654 42547TIP3 H284216 9.758 8.417 4.053 -0.7672 0.7107 1.8197 42548TIP3 OH284217 2.320 6.843 1.559 -0.2559 -0.2931 -0.2701 42548TIP3 H184218 2.311 6.938 1.565 -1.3392 -0.4765 1.8170 42548TIP3 H284219 2.377 6.820 1.632 -1.0183 -1.3651 0.0007 42549TIP3 OH284220 10.248 4.308 2.228 0.7256 -0.0652 0.4477 42549TIP3 H184221 10.265 4.357 2.147 0.8934 1.3444 1.3032 42549TIP3 H284222 10.324 4.326 2.283 -1.0265 2.0557 2.3312 42550TIP3 OH284223 1.704 2.298 4.165 -0.4677 -0.1290 0.3877 42550TIP3 H184224 1.616 2.320 4.136 -0.8683 -2.7514 -0.6112 42550TIP3 H284225 1.691 2.236 4.237 0.5650 -0.0615 0.6497 42551TIP3 OH284226 8.227 0.432 9.667 -0.0718 -0.6020 -0.4420 42551TIP3 H184227 8.245 0.427 9.573 -0.0820 -1.8954 -0.3893 42551TIP3 H284228 8.132 0.423 9.673 -0.1735 0.4316 -0.3541 42552TIP3 OH284229 2.660 11.343 12.762 -0.1249 -0.7874 -0.7343 42552TIP3 H184230 2.675 11.402 12.836 -0.3758 0.1433 -1.4060 42552TIP3 H284231 2.731 11.280 12.766 0.6562 0.0919 -0.5105 42553TIP3 OH284232 10.549 8.047 11.087 -0.0368 -0.4035 0.8298 42553TIP3 H184233 10.476 8.080 11.139 0.2609 -0.0912 1.0574 42553TIP3 H284234 10.608 8.006 11.151 0.2955 -0.0811 0.7326 42554TIP3 OH284235 7.494 1.486 12.446 0.2723 0.0040 -0.3627 42554TIP3 H184236 7.425 1.447 12.499 0.8921 -1.4070 -0.5637 42554TIP3 H284237 7.451 1.559 12.402 -0.4715 0.6541 1.3611 42555TIP3 OH284238 3.602 0.256 9.590 0.0527 -0.3033 -0.0209 42555TIP3 H184239 3.612 0.347 9.617 -0.1696 -0.0170 -0.8814 42555TIP3 H284240 3.571 0.211 9.669 -2.8620 0.9454 -0.3038 42556TIP3 OH284241 0.552 7.531 9.320 -0.0633 0.3808 0.1381 42556TIP3 H184242 0.489 7.501 9.386 -2.0268 3.4722 -0.1554 42556TIP3 H284243 0.574 7.620 9.346 1.5285 0.5815 -1.7075 42557TIP3 OH284244 7.818 4.433 0.563 -0.2410 -0.0291 0.0501 42557TIP3 H184245 7.736 4.472 0.595 -0.9285 -1.0752 -0.3590 42557TIP3 H284246 7.844 4.373 0.633 0.4040 0.5959 0.3532 42558TIP3 OH284247 0.520 9.844 2.853 0.7494 1.1512 0.4235 42558TIP3 H184248 0.524 9.753 2.825 1.0006 1.1838 0.3492 42558TIP3 H284249 0.612 9.872 2.857 0.7859 0.8883 2.1001 42559TIP3 OH284250 5.339 3.759 9.716 -0.0980 -0.6202 0.2172 42559TIP3 H184251 5.390 3.782 9.794 2.4289 -0.0029 -1.4859 42559TIP3 H284252 5.390 3.689 9.675 -1.5789 -1.1993 -0.7073 42560TIP3 OH284253 10.773 9.347 3.640 0.0958 0.5743 -0.2134 42560TIP3 H184254 10.698 9.329 3.583 -0.4929 -0.9181 0.9766 42560TIP3 H284255 10.783 9.442 3.636 -0.7030 0.6338 -1.8065 42561TIP3 OH284256 5.306 9.523 2.435 -0.3845 -0.2542 0.5252 42561TIP3 H184257 5.336 9.488 2.351 -1.7439 0.7839 -0.4472 42561TIP3 H284258 5.296 9.446 2.491 -0.0740 -1.0407 -0.4638 42562TIP3 OH284259 11.037 4.096 2.258 0.1755 0.1011 0.1263 42562TIP3 H184260 10.993 4.094 2.343 0.6038 2.4959 0.4855 42562TIP3 H284261 11.015 4.182 2.222 0.1894 -0.7752 -2.1144 42563TIP3 OH284262 2.803 4.371 0.323 0.2084 0.7051 -0.4664 42563TIP3 H184263 2.869 4.317 0.280 -1.7236 0.2043 -3.0302 42563TIP3 H284264 2.757 4.311 0.381 0.4321 0.4937 -0.5037 42564TIP3 OH284265 2.472 0.773 9.601 0.4923 0.8753 -0.3271 42564TIP3 H184266 2.391 0.799 9.557 0.0847 -0.0952 -0.1677 42564TIP3 H284267 2.510 0.856 9.631 -0.5807 1.3159 -0.1513 42565TIP3 OH284268 10.333 11.635 4.596 -0.0961 0.4823 -0.2320 42565TIP3 H184269 10.426 11.651 4.610 -0.1312 0.1141 0.4990 42565TIP3 H284270 10.289 11.692 4.660 -0.4690 2.0159 -1.7651 42566TIP3 OH284271 3.100 9.956 8.682 0.0604 -0.1443 0.2245 42566TIP3 H184272 3.130 9.897 8.612 1.5331 -1.5546 1.9318 42566TIP3 H284273 3.044 9.900 8.737 -2.1416 1.2807 -0.4413 42567TIP3 OH284274 10.181 9.184 1.872 0.2984 -0.1403 -0.6473 42567TIP3 H184275 10.175 9.099 1.916 -0.0993 0.0619 -0.3088 42567TIP3 H284276 10.273 9.208 1.879 0.4636 -0.6615 -0.9698 42568TIP3 OH284277 4.971 10.731 11.902 -0.2068 0.3060 0.4318 42568TIP3 H184278 4.917 10.719 11.824 3.5255 -1.8229 -2.1187 42568TIP3 H284279 4.948 10.657 11.958 0.7543 -1.3079 -1.1840 42569TIP3 OH284280 4.065 7.853 1.165 -0.6936 -0.1675 0.6897 42569TIP3 H184281 4.123 7.790 1.207 -0.1016 0.6176 1.0721 42569TIP3 H284282 4.064 7.826 1.073 0.0625 -0.3645 0.7279 42570TIP3 OH284283 4.433 8.952 10.267 -0.3045 0.0606 -0.5303 42570TIP3 H184284 4.439 8.970 10.174 -1.8932 0.5105 -0.5750 42570TIP3 H284285 4.372 8.878 10.274 0.8996 -0.9084 0.0769 42571TIP3 OH284286 9.509 7.160 1.812 0.4137 -0.5387 0.3390 42571TIP3 H184287 9.529 7.248 1.780 -0.9280 -0.3936 -0.1421 42571TIP3 H284288 9.532 7.102 1.740 -0.0631 -0.4503 0.1144 42572TIP3 OH284289 5.396 0.568 2.711 0.0928 0.8120 0.1585 42572TIP3 H184290 5.428 0.597 2.626 -0.2653 -0.4720 -0.4487 42572TIP3 H284291 5.467 0.515 2.746 -1.3723 -2.5168 -1.4406 42573TIP3 OH284292 7.224 9.603 4.243 -0.3660 0.5941 0.1116 42573TIP3 H184293 7.193 9.651 4.320 -1.6493 -0.2085 0.1161 42573TIP3 H284294 7.162 9.626 4.174 1.0022 1.6234 -0.8382 42574TIP3 OH284295 9.547 0.336 11.408 -0.8822 0.4220 -0.3196 42574TIP3 H184296 9.453 0.325 11.423 -0.8434 1.3311 0.6730 42574TIP3 H284297 9.584 0.249 11.420 -1.4834 0.2342 0.1780 42575TIP3 OH284298 10.834 11.110 2.463 -0.2905 0.0878 -0.5234 42575TIP3 H184299 10.745 11.078 2.448 -0.6958 -0.1146 1.9145 42575TIP3 H284300 10.891 11.037 2.438 -0.9412 -0.6054 -0.0143 42576TIP3 OH284301 2.635 4.364 12.766 0.4947 0.0197 0.2904 42576TIP3 H184302 2.555 4.322 12.734 -0.2341 1.3148 0.3718 42576TIP3 H284303 2.635 4.347 12.860 0.8285 -0.7970 0.1535 42577TIP3 OH284304 4.812 0.884 10.327 0.0130 -0.3048 0.4755 42577TIP3 H184305 4.782 0.975 10.321 -2.4010 -1.0852 -1.0011 42577TIP3 H284306 4.814 0.866 10.421 -0.2133 1.0513 0.7688 42578TIP3 OH284307 4.969 4.107 10.312 -0.6034 -0.3345 0.1817 42578TIP3 H184308 4.945 4.177 10.252 -0.6384 0.1687 0.7765 42578TIP3 H284309 5.053 4.134 10.349 -0.1260 -1.0907 -0.3309 42579TIP3 OH284310 8.327 2.622 11.013 0.0454 -0.5211 -0.2366 42579TIP3 H184311 8.367 2.618 10.926 -0.0520 -2.2381 -0.2374 42579TIP3 H284312 8.332 2.532 11.046 0.4570 0.1735 1.7195 42580TIP3 OH284313 6.966 4.911 1.743 0.3466 0.3759 -0.2243 42580TIP3 H184314 7.037 4.957 1.786 -0.0618 1.3964 -0.6212 42580TIP3 H284315 7.006 4.830 1.711 1.3618 0.9928 -0.5688 42581TIP3 OH284316 9.715 2.779 0.371 -0.1690 0.0670 0.4871 42581TIP3 H184317 9.667 2.819 0.298 1.4597 1.1070 -0.0527 42581TIP3 H284318 9.650 2.724 0.414 -1.8097 1.2909 -0.3095 42582TIP3 OH284319 7.061 7.185 0.549 -0.6590 0.2273 0.1783 42582TIP3 H184320 7.003 7.166 0.475 0.9071 1.4920 -1.4846 42582TIP3 H284321 7.004 7.220 0.617 -2.0967 -0.5391 -0.5856 42583TIP3 OH284322 6.803 7.304 0.663 -0.2129 -0.1647 -0.0207 42583TIP3 H184323 6.720 7.345 0.639 -1.2392 -0.4256 2.6844 42583TIP3 H284324 6.784 7.211 0.664 0.5213 -0.3245 -0.7407 42584TIP3 OH284325 10.215 0.689 9.633 -0.2923 -0.4232 -0.2427 42584TIP3 H184326 10.162 0.769 9.639 -2.4504 -1.8538 1.8895 42584TIP3 H284327 10.214 0.667 9.540 -0.6099 1.3932 -0.7162 42585TIP3 OH284328 2.995 1.078 3.565 0.1964 -0.0414 -0.2299 42585TIP3 H184329 2.958 1.118 3.486 -0.9339 -0.3284 0.1248 42585TIP3 H284330 2.930 1.013 3.591 0.7074 -0.1759 0.7545 42586TIP3 OH284331 5.435 11.598 2.450 0.0496 0.4540 0.1743 42586TIP3 H184332 5.409 11.524 2.505 -0.8546 1.2790 0.8946 42586TIP3 H284333 5.413 11.676 2.502 -0.6597 1.2631 -1.2532 42587TIP3 OH284334 9.781 7.096 12.754 -0.0821 -0.3365 0.1541 42587TIP3 H184335 9.715 7.027 12.744 -0.1423 -0.2307 -0.1736 42587TIP3 H284336 9.865 7.050 12.744 -0.1049 -0.4590 0.5031 42588TIP3 OH284337 8.116 5.903 12.508 -0.1255 -0.2699 0.4009 42588TIP3 H184338 8.139 5.811 12.516 -1.8450 -0.7482 0.2083 42588TIP3 H284339 8.194 5.950 12.538 1.1106 -1.7500 -0.3200 42589TIP3 OH284340 7.517 5.785 12.995 0.0994 0.4440 -0.2501 42589TIP3 H184341 7.462 5.858 13.023 0.5285 0.7577 -0.2085 42589TIP3 H284342 7.504 5.718 13.062 0.5354 0.9009 0.3070 42590TIP3 OH284343 4.962 5.232 4.175 -0.4175 0.1328 -0.2894 42590TIP3 H184344 4.928 5.319 4.153 -0.5550 0.3006 0.5386 42590TIP3 H284345 5.046 5.227 4.130 -1.1475 0.0216 -1.7206 42591TIP3 OH284346 0.109 4.213 0.101 0.0451 -0.5372 -0.5746 42591TIP3 H184347 0.084 4.228 0.010 -0.4143 -1.5674 -0.6378 42591TIP3 H284348 0.029 4.179 0.142 -0.2593 1.5327 0.6579 42592TIP3 OH284349 9.532 3.835 2.073 -0.1714 0.2630 -0.5956 42592TIP3 H184350 9.516 3.743 2.093 0.1140 0.5318 1.0366 42592TIP3 H284351 9.548 3.875 2.159 2.0119 1.3767 -1.4528 42593TIP3 OH284352 9.010 6.757 10.946 0.1777 0.1929 -1.1631 42593TIP3 H184353 9.011 6.826 11.013 -1.2468 0.2710 -1.1925 42593TIP3 H284354 9.026 6.676 10.995 1.1421 0.4487 -1.0287 42594TIP3 OH284355 6.040 6.895 0.876 -0.6969 0.5186 -0.0832 42594TIP3 H184356 6.119 6.885 0.824 -0.5946 -1.2625 0.3419 42594TIP3 H284357 6.063 6.959 0.943 0.9474 -1.0762 0.9720 42595TIP3 OH284358 10.404 11.532 10.138 -0.3853 -0.3584 0.1481 42595TIP3 H184359 10.362 11.616 10.117 -1.5928 -0.8404 0.5572 42595TIP3 H284360 10.498 11.551 10.135 -0.5574 0.4319 -2.1580 42596TIP3 OH284361 9.236 1.523 11.258 0.0734 -0.1634 0.1263 42596TIP3 H184362 9.206 1.438 11.227 0.7903 0.1747 -1.5679 42596TIP3 H284363 9.172 1.585 11.222 0.3724 0.1501 0.1322 42597TIP3 OH284364 4.116 11.330 10.796 -0.0569 0.0545 -0.7913 42597TIP3 H184365 4.172 11.329 10.719 0.1903 1.4262 -0.6500 42597TIP3 H284366 4.056 11.403 10.782 -1.8258 -1.3431 -0.9193 42598TIP3 OH284367 8.926 5.188 0.626 0.1058 -0.1842 -0.1182 42598TIP3 H184368 8.894 5.139 0.550 -0.0977 0.0864 -0.2077 42598TIP3 H284369 8.997 5.134 0.661 0.6629 0.0176 -0.9042 42599TIP3 OH284370 9.111 6.937 3.032 -0.3503 0.3055 0.0371 42599TIP3 H184371 9.017 6.943 3.047 -0.4955 0.6386 -0.9589 42599TIP3 H284372 9.119 6.901 2.944 0.4637 -0.5211 0.4332 42600TIP3 OH284373 2.816 11.769 2.026 -0.5053 -0.2402 -0.0486 42600TIP3 H184374 2.725 11.742 2.014 -1.1660 0.9331 1.8641 42600TIP3 H284375 2.861 11.689 2.052 -1.1271 -0.7099 -0.3930 42601TIP3 OH284376 1.490 -0.012 12.638 -0.1678 -0.1764 0.8857 42601TIP3 H184377 1.504 -0.007 12.544 -0.7907 -1.0165 0.7367 42601TIP3 H284378 1.429 0.059 12.657 0.2113 0.2017 0.7170 42602TIP3 OH284379 4.077 6.458 1.055 -0.2520 0.1321 0.5632 42602TIP3 H184380 4.123 6.375 1.045 -0.1330 0.3076 -0.4504 42602TIP3 H284381 4.109 6.493 1.138 0.6121 -0.2676 0.4112 42603TIP3 OH284382 1.335 0.390 10.091 -0.2948 0.4061 0.7658 42603TIP3 H184383 1.417 0.419 10.132 0.0258 0.5766 0.0231 42603TIP3 H284384 1.363 0.340 10.015 -0.8847 0.1922 0.6842 42604TIP3 OH284385 6.881 5.733 1.126 0.7729 0.8169 -0.3197 42604TIP3 H184386 6.930 5.766 1.202 -0.0385 3.0877 -0.7099 42604TIP3 H284387 6.913 5.785 1.053 -0.6453 0.7902 -0.9777 42605TIP3 OH284388 4.972 6.460 8.636 -0.4985 -0.1786 -0.7685 42605TIP3 H184389 4.967 6.549 8.671 -0.4558 -0.4813 0.0207 42605TIP3 H284390 5.066 6.440 8.633 -0.4958 -0.1175 -1.1581 42606TIP3 OH284391 7.570 7.069 10.677 0.0065 0.0348 0.8248 42606TIP3 H184392 7.647 7.034 10.632 0.2901 2.2326 -0.5632 42606TIP3 H284393 7.598 7.079 10.768 1.6442 1.4223 0.2174 42607TIP3 OH284394 9.237 3.098 0.989 -0.1098 0.0998 -0.2442 42607TIP3 H184395 9.310 3.124 1.045 0.5606 -1.6033 -0.2474 42607TIP3 H284396 9.184 3.177 0.979 2.6865 1.9125 -1.7358 42608TIP3 OH284397 4.066 4.933 3.289 -0.5901 -0.0087 -0.4220 42608TIP3 H184398 4.050 4.887 3.371 -0.9350 0.5179 -0.1848 42608TIP3 H284399 4.083 4.864 3.225 1.0297 -0.3831 0.3677 42609TIP3 OH284400 1.776 9.804 1.995 0.6040 -0.3976 -0.0484 42609TIP3 H184401 1.818 9.731 1.948 1.1298 -0.1856 0.0806 42609TIP3 H284402 1.847 9.867 2.008 0.1317 0.1816 -0.2443 42610TIP3 OH284403 4.062 3.415 9.587 0.2816 -0.4987 -0.2595 42610TIP3 H184404 4.082 3.350 9.520 0.6527 0.4073 -1.0506 42610TIP3 H284405 4.102 3.496 9.555 -0.7343 0.2859 0.3738 42611TIP3 OH284406 0.122 3.889 3.765 0.1374 0.2034 0.3623 42611TIP3 H184407 0.187 3.820 3.781 -0.9711 -0.9550 0.0659 42611TIP3 H284408 0.039 3.850 3.793 -1.1012 0.0083 -3.0672 42612TIP3 OH284409 2.867 3.381 0.517 -0.3676 -0.1592 -0.0525 42612TIP3 H184410 2.884 3.448 0.583 0.0077 1.0929 -1.3749 42612TIP3 H284411 2.953 3.358 0.483 -0.3972 -1.9851 0.9665 42613TIP3 OH284412 1.123 4.519 10.928 0.6601 -0.4129 -0.3548 42613TIP3 H184413 1.049 4.475 10.971 0.8389 -0.2483 0.1357 42613TIP3 H284414 1.141 4.466 10.851 0.5982 -0.9639 -0.0001 42614TIP3 OH284415 4.914 7.679 4.437 1.3296 0.1972 -0.0491 42614TIP3 H184416 4.930 7.748 4.373 1.7408 -1.2989 -1.6362 42614TIP3 H284417 4.837 7.709 4.485 0.8396 1.2663 -1.4265 42615TIP3 OH284418 9.210 1.120 11.893 0.3642 -0.1167 -0.5610 42615TIP3 H184419 9.149 1.141 11.964 0.8838 -1.7953 0.4630 42615TIP3 H284420 9.157 1.071 11.830 0.2901 -0.1916 -0.4423 42616TIP3 OH284421 6.548 10.639 12.788 0.8656 -0.1666 -0.0720 42616TIP3 H184422 6.586 10.587 12.717 -0.3612 0.0710 -0.9471 42616TIP3 H284423 6.491 10.702 12.744 2.2242 1.8808 0.9733 42617TIP3 OH284424 11.057 3.705 9.458 -0.1352 0.2765 -0.2345 42617TIP3 H184425 10.979 3.760 9.453 -0.9044 -0.8596 -1.3394 42617TIP3 H284426 11.129 3.767 9.469 -1.0988 1.4158 -0.1640 42618TIP3 OH284427 1.889 10.728 1.548 -0.1895 -0.5690 -0.0704 42618TIP3 H184428 1.852 10.760 1.466 0.0531 0.1546 0.0888 42618TIP3 H284429 1.817 10.683 1.592 -0.7619 0.4152 0.0226 42619TIP3 OH284430 8.819 7.092 0.539 -0.4143 0.0202 -0.3341 42619TIP3 H184431 8.748 7.035 0.568 -0.2223 0.0336 0.1792 42619TIP3 H284432 8.850 7.133 0.620 -0.0776 0.3024 -0.6078 42620TIP3 OH284433 8.112 4.707 11.676 -0.2133 -0.5364 0.0038 42620TIP3 H184434 8.108 4.801 11.659 1.3388 -0.5967 -0.9179 42620TIP3 H284435 8.026 4.674 11.650 -0.8630 0.6542 0.5724 42621TIP3 OH284436 0.723 8.470 12.937 -0.0293 0.2463 0.5380 42621TIP3 H184437 0.727 8.468 13.032 -0.6226 4.3363 0.8193 42621TIP3 H284438 0.804 8.513 12.910 -0.7191 0.8542 -0.6629 42622TIP3 OH284439 7.522 2.717 10.580 -0.8417 0.5537 0.1347 42622TIP3 H184440 7.615 2.727 10.600 -0.5873 0.5074 -0.9552 42622TIP3 H284441 7.513 2.625 10.558 -1.6425 -0.0075 2.5718 42623TIP3 OH284442 8.601 7.584 2.573 0.3190 0.3511 -0.5002 42623TIP3 H184443 8.544 7.605 2.499 -0.9417 0.9412 0.6028 42623TIP3 H284444 8.541 7.565 2.645 1.5064 0.6427 0.6060 42624TIP3 OH284445 11.393 5.280 11.110 -0.4596 0.5088 -0.2518 42624TIP3 H184446 11.398 5.368 11.147 0.6997 0.1242 0.5632 42624TIP3 H284447 11.340 5.290 11.031 -0.2222 1.9579 -0.2502 42625TIP3 OH284448 3.242 2.366 12.071 0.0509 -0.1815 -0.6952 42625TIP3 H184449 3.297 2.353 11.994 0.0900 0.7945 -0.8444 42625TIP3 H284450 3.277 2.444 12.113 -1.1138 0.3648 -0.7032 42626TIP3 OH284451 1.275 11.447 11.472 -0.1514 0.0005 -0.0576 42626TIP3 H184452 1.189 11.485 11.491 -2.3319 -3.0318 -2.6397 42626TIP3 H284453 1.311 11.503 11.403 -0.1170 1.1818 0.8954 42627TIP3 OH284454 7.891 2.483 0.341 -0.5672 -0.0786 -0.4750 42627TIP3 H184455 7.884 2.435 0.259 2.1210 -0.2584 -0.7008 42627TIP3 H284456 7.820 2.449 0.396 -1.1343 -1.4435 -1.9911 42628TIP3 OH284457 9.550 7.832 2.174 0.1492 -0.2667 0.2681 42628TIP3 H184458 9.529 7.813 2.265 -0.4225 -0.4250 0.1058 42628TIP3 H284459 9.622 7.895 2.179 1.4119 -1.6907 0.8182 42629TIP3 OH284460 5.282 2.764 1.611 0.2451 -0.4774 -1.3110 42629TIP3 H184461 5.364 2.796 1.648 -1.0649 0.6349 0.8558 42629TIP3 H284462 5.217 2.781 1.680 -1.4823 -3.0316 -2.1922 42630TIP3 OH284463 2.195 1.394 10.333 0.4002 -0.1895 -0.0209 42630TIP3 H184464 2.233 1.382 10.246 -0.8138 -0.9971 -0.4625 42630TIP3 H284465 2.187 1.306 10.368 1.8019 0.1908 1.3544 42631TIP3 OH284466 4.841 8.324 0.860 0.3306 0.5515 0.2850 42631TIP3 H184467 4.892 8.255 0.820 1.0967 0.8361 0.7440 42631TIP3 H284468 4.877 8.405 0.823 -0.9242 0.6907 -0.6696 42632TIP3 OH284469 10.905 3.499 4.358 -0.5196 0.1981 -0.8643 42632TIP3 H184470 10.963 3.481 4.432 -2.1747 1.7332 0.9004 42632TIP3 H284471 10.942 3.447 4.286 -0.1982 -3.3396 1.5892 42633TIP3 OH284472 10.117 5.834 9.413 0.3271 -0.2819 0.4604 42633TIP3 H184473 10.206 5.804 9.396 0.8507 1.3380 0.1176 42633TIP3 H284474 10.106 5.825 9.508 1.4782 1.0182 0.7435 42634TIP3 OH284475 8.119 3.256 10.136 -0.2239 0.0500 -0.0576 42634TIP3 H184476 8.161 3.276 10.052 1.6791 1.2183 1.0852 42634TIP3 H284477 8.049 3.321 10.144 -0.2587 0.0871 -0.6113 42635TIP3 OH284478 7.277 6.480 13.052 0.4438 0.6658 0.4787 42635TIP3 H184479 7.332 6.520 13.119 -1.1207 0.6300 1.8389 42635TIP3 H284480 7.276 6.544 12.981 1.2773 1.1785 0.9105 42636TIP3 OH284481 5.855 8.851 4.378 -0.6363 0.6839 -0.8366 42636TIP3 H184482 5.777 8.799 4.397 0.2537 -0.1622 0.6785 42636TIP3 H284483 5.885 8.819 4.293 -0.6781 -0.6018 -0.3859 42637TIP3 OH284484 8.024 9.390 0.598 -0.1567 0.5686 -0.5944 42637TIP3 H184485 8.002 9.297 0.603 -0.6444 0.6394 -1.3286 42637TIP3 H284486 8.120 9.391 0.595 -0.1637 -0.0321 -2.4502 42638TIP3 OH284487 4.408 7.652 11.056 -0.5290 -0.0298 -0.2074 42638TIP3 H184488 4.437 7.600 11.131 -3.1349 -1.6876 -0.2224 42638TIP3 H284489 4.338 7.708 11.091 0.8962 2.1507 -0.6244 42639TIP3 OH284490 6.522 4.102 9.457 -0.4576 -0.0303 0.1869 42639TIP3 H184491 6.600 4.069 9.502 -1.2036 -0.4495 1.2140 42639TIP3 H284492 6.556 4.155 9.385 0.7855 -1.6330 -0.4781 42640TIP3 OH284493 4.596 2.576 0.182 0.0994 -0.2409 0.3899 42640TIP3 H184494 4.507 2.611 0.188 -0.0724 -0.4220 -0.8531 42640TIP3 H284495 4.597 2.502 0.242 -0.7860 -0.6174 -0.0347 42641TIP3 OH284496 10.353 7.409 3.939 -0.1229 -0.6876 0.1430 42641TIP3 H184497 10.357 7.458 3.856 -1.1358 0.1757 0.5749 42641TIP3 H284498 10.260 7.410 3.962 0.2855 0.1433 1.9028 42642TIP3 OH284499 0.673 3.245 12.669 -0.1222 -0.2077 -0.2196 42642TIP3 H184500 0.695 3.228 12.761 1.3488 1.7905 -0.1169 42642TIP3 H284501 0.613 3.175 12.645 0.7401 -1.7499 1.7796 42643TIP3 OH284502 6.217 3.780 12.459 0.3323 -0.3232 -0.6947 42643TIP3 H184503 6.154 3.850 12.442 0.7103 0.1002 -0.3609 42643TIP3 H284504 6.172 3.720 12.519 0.3034 0.0561 -0.3386 42644TIP3 OH284505 3.647 3.565 0.083 -0.2168 0.3719 -1.1079 42644TIP3 H184506 3.704 3.503 0.037 0.2064 -0.0871 -0.0017 42644TIP3 H284507 3.618 3.626 0.015 -2.1311 -2.0597 -2.6868 42645TIP3 OH284508 1.360 1.887 11.283 -0.1081 -0.2337 0.1137 42645TIP3 H184509 1.343 1.814 11.343 0.3371 0.5984 1.2772 42645TIP3 H284510 1.275 1.930 11.273 0.0247 0.2409 0.9835 42646TIP3 OH284511 7.482 7.316 9.763 -0.0210 0.1950 -0.3164 42646TIP3 H184512 7.477 7.330 9.669 1.2579 0.1124 -0.4153 42646TIP3 H284513 7.549 7.248 9.774 -1.1493 -0.8304 0.5788 42647TIP3 OH284514 0.025 10.624 2.785 0.1861 -0.4392 0.1914 42647TIP3 H184515 0.030 10.548 2.843 0.9180 -0.7711 -0.2822 42647TIP3 H284516 0.059 10.592 2.701 -0.0333 0.2634 -0.1723 42648TIP3 OH284517 5.817 8.886 4.073 -0.0108 0.3446 0.4726 42648TIP3 H184518 5.761 8.821 4.032 -0.9797 -0.5706 3.0412 42648TIP3 H284519 5.897 8.839 4.096 -0.2397 0.3471 1.2934 42649TIP3 OH284520 1.890 3.432 11.315 -0.0074 -0.3228 0.4326 42649TIP3 H184521 1.927 3.398 11.397 -1.5856 -2.1268 0.4593 42649TIP3 H284522 1.937 3.386 11.246 1.9662 1.8601 0.1999 42650TIP3 OH284523 10.937 4.713 8.976 -0.3232 0.3532 -0.3101 42650TIP3 H184524 10.866 4.752 9.027 -0.2262 0.0114 0.0874 42650TIP3 H284525 10.987 4.661 9.039 -0.3427 -0.2676 -0.7911 42651TIP3 OH284526 6.352 7.924 4.006 0.5559 -0.1041 -0.4540 42651TIP3 H184527 6.401 7.855 3.961 1.1811 0.0813 -0.0685 42651TIP3 H284528 6.420 7.983 4.040 0.1834 -0.7536 1.5794 42652TIP3 OH284529 4.725 3.443 12.476 0.2520 0.1632 -0.0258 42652TIP3 H184530 4.708 3.530 12.441 0.3844 -0.3507 -1.4736 42652TIP3 H284531 4.656 3.388 12.438 1.1872 -0.6696 -0.5855 42653TIP3 OH284532 7.588 9.602 0.382 0.0786 -0.9106 -0.2939 42653TIP3 H184533 7.673 9.593 0.339 0.9199 0.7951 0.9123 42653TIP3 H284534 7.538 9.661 0.325 0.8285 0.5303 0.4881 42654TIP3 OH284535 8.026 5.554 11.571 0.2248 -0.5161 -0.4622 42654TIP3 H184536 8.052 5.560 11.479 -2.1545 -0.3872 -1.2018 42654TIP3 H284537 8.106 5.572 11.620 1.8844 -1.9283 -2.4646 42655TIP3 OH284538 2.791 0.197 1.046 -0.3472 -0.1906 -0.4035 42655TIP3 H184539 2.738 0.121 1.073 0.5336 0.0348 2.2414 42655TIP3 H284540 2.793 0.253 1.124 2.9375 0.2646 -0.6802 42656TIP3 OH284541 7.628 3.910 9.159 0.1727 0.0927 -0.5611 42656TIP3 H184542 7.535 3.928 9.165 0.2903 0.4214 0.4924 42656TIP3 H284543 7.650 3.924 9.067 -0.3176 2.5431 -0.3762 42657TIP3 OH284544 11.445 2.601 9.646 -0.7852 -0.0522 0.2171 42657TIP3 H184545 11.390 2.536 9.689 -2.5527 0.5843 -0.9997 42657TIP3 H284546 11.419 2.684 9.684 -2.5898 0.5636 -2.1465 42658TIP3 OH284547 9.390 9.994 4.384 -0.0940 0.6061 0.4143 42658TIP3 H184548 9.345 9.917 4.419 -1.4654 0.7500 -0.9420 42658TIP3 H284549 9.326 10.065 4.391 0.5152 1.2099 0.0039 42659TIP3 OH284550 5.362 3.687 1.439 0.2044 -0.0225 -0.3214 42659TIP3 H184551 5.434 3.716 1.495 0.5047 -0.0545 -0.6912 42659TIP3 H284552 5.288 3.742 1.466 1.1505 2.2892 -2.1268 42660TIP3 OH284553 6.575 6.196 11.203 0.7024 -0.6065 0.8289 42660TIP3 H184554 6.537 6.188 11.115 0.3934 0.6271 0.8242 42660TIP3 H284555 6.537 6.277 11.238 2.4518 0.0776 1.2569 42661TIP3 OH284556 2.221 7.444 0.959 0.5774 0.3509 -0.2963 42661TIP3 H184557 2.165 7.411 0.889 0.3376 0.1158 -0.0002 42661TIP3 H284558 2.280 7.371 0.979 1.1267 0.6688 -0.7455 42662TIP3 OH284559 3.305 5.139 4.352 0.1958 -0.3584 0.4986 42662TIP3 H184560 3.328 5.225 4.387 0.4034 -0.2320 0.0562 42662TIP3 H284561 3.258 5.157 4.271 0.5129 -0.6640 0.2406 42663TIP3 OH284562 8.181 8.983 0.444 0.1506 0.6028 0.0552 42663TIP3 H184563 8.239 9.028 0.506 -0.1476 2.1707 -0.7507 42663TIP3 H284564 8.230 8.985 0.362 -1.0313 1.9974 -0.6498 42664TIP3 OH284565 1.568 6.715 3.891 -0.3109 0.1512 -0.7977 42664TIP3 H184566 1.632 6.654 3.855 -0.3526 -0.9681 0.9398 42664TIP3 H284567 1.618 6.772 3.949 -0.6761 0.0891 -0.4124 42665TIP3 OH284568 8.057 6.662 0.103 -0.4806 -0.0279 -0.0336 42665TIP3 H184569 8.031 6.594 0.041 -0.7672 -0.0159 0.0721 42665TIP3 H284570 7.977 6.712 0.118 -0.5595 -0.4165 0.8394 42666TIP3 OH284571 6.139 11.302 3.774 0.5821 0.3855 -0.3649 42666TIP3 H184572 6.217 11.294 3.829 -0.1806 0.6961 0.7804 42666TIP3 H284573 6.131 11.217 3.730 0.5217 -0.2893 0.9265 42667TIP3 OH284574 6.058 4.826 5.311 -0.6499 0.3230 -0.0666 42667TIP3 H184575 6.093 4.750 5.357 -0.4921 0.8333 0.6749 42667TIP3 H284576 6.135 4.873 5.280 -0.7521 -0.4385 -1.6203 42668TIP3 OH284577 10.849 2.067 0.360 -0.7981 -0.0448 0.0787 42668TIP3 H184578 10.855 2.156 0.394 0.0392 -0.9686 2.6038 42668TIP3 H284579 10.757 2.057 0.335 -1.4614 0.8613 1.9092 42669TIP3 OH284580 8.904 5.956 0.611 0.2480 0.3542 0.7712 42669TIP3 H184581 8.992 5.989 0.624 0.4952 0.3199 -0.6996 42669TIP3 H284582 8.905 5.868 0.649 1.0935 0.0311 0.0153 42670TIP3 OH284583 4.709 7.510 1.734 0.2775 0.3977 -0.2935 42670TIP3 H184584 4.636 7.571 1.724 1.5667 2.1722 0.5176 42670TIP3 H284585 4.773 7.537 1.668 1.3065 0.6326 0.7545 42671TIP3 OH284586 5.811 11.837 9.477 0.5467 0.3791 -0.2618 42671TIP3 H184587 5.830 11.764 9.535 1.8657 1.3755 0.6074 42671TIP3 H284588 5.838 11.806 9.390 -1.7080 -1.2215 -0.4963 42672TIP3 OH284589 6.407 8.210 5.405 0.4711 -0.0414 -0.6001 42672TIP3 H184590 6.319 8.195 5.439 1.2362 -0.9406 1.1340 42672TIP3 H284591 6.459 8.139 5.442 2.5472 2.1766 1.0565 42673TIP3 OH284592 4.926 8.563 12.933 -0.0858 -0.2458 0.0672 42673TIP3 H184593 4.914 8.596 13.022 -3.8455 0.2110 -0.4476 42673TIP3 H284594 4.976 8.632 12.888 -0.5295 0.8194 1.1567 42674TIP3 OH284595 2.356 6.836 11.346 0.1670 -0.1336 0.8826 42674TIP3 H184596 2.353 6.929 11.367 0.0136 -0.4385 2.3342 42674TIP3 H284597 2.444 6.808 11.373 0.7299 -0.1613 -0.8246 42675TIP3 OH284598 7.729 5.130 4.745 -0.1945 -0.3234 0.2852 42675TIP3 H184599 7.722 5.225 4.759 -1.7808 -0.4320 0.3578 42675TIP3 H284600 7.800 5.121 4.682 0.0550 0.9033 0.3542 42676TIP3 OH284601 9.582 9.152 11.963 0.6197 0.4178 -0.2922 42676TIP3 H184602 9.610 9.119 11.877 -1.8627 -2.7956 -0.0519 42676TIP3 H284603 9.654 9.129 12.022 0.0396 -2.6825 -0.6073 42677TIP3 OH284604 10.314 5.621 0.510 0.1697 -0.5007 0.6533 42677TIP3 H184605 10.397 5.661 0.482 0.9244 -2.9327 -0.8469 42677TIP3 H284606 10.319 5.621 0.606 2.5367 -1.7074 0.6155 42678TIP3 OH284607 0.560 6.389 9.506 -0.0651 0.4285 0.1905 42678TIP3 H184608 0.633 6.398 9.567 0.3831 -0.2526 -0.2315 42678TIP3 H284609 0.574 6.458 9.442 0.1253 0.4036 0.2035 42679TIP3 OH284610 1.000 0.704 9.444 -0.3895 0.7117 -0.2242 42679TIP3 H184611 0.905 0.710 9.456 -0.3858 -1.9084 2.1815 42679TIP3 H284612 1.035 0.695 9.532 1.7947 -1.1561 -1.1657 42680TIP3 OH284613 11.239 0.432 1.427 0.2853 -0.2454 -0.3560 42680TIP3 H184614 11.146 0.430 1.449 0.2475 -1.5011 -0.5494 42680TIP3 H284615 11.243 0.390 1.341 1.1613 -1.5087 0.2609 42681TIP3 OH284616 0.161 10.264 4.485 -0.0690 -0.8497 -0.2416 42681TIP3 H184617 0.252 10.293 4.494 0.3908 -2.1368 -0.4435 42681TIP3 H284618 0.109 10.338 4.513 1.0161 0.4673 -1.5491 42682TIP3 OH284619 1.929 4.461 9.930 -0.3092 0.3573 0.0897 42682TIP3 H184620 1.930 4.552 9.900 -1.6303 1.2367 2.3764 42682TIP3 H284621 1.956 4.466 10.022 1.2364 -1.8283 -0.1706 42683TIP3 OH284622 9.857 11.614 11.673 -0.5110 0.6115 -0.2633 42683TIP3 H184623 9.806 11.630 11.594 0.1248 0.0069 -0.8024 42683TIP3 H284624 9.794 11.575 11.734 -0.8477 0.4683 -0.6980 42684TIP3 OH284625 4.558 5.965 3.254 0.1648 0.3293 0.1949 42684TIP3 H184626 4.625 5.969 3.185 -2.1097 1.3817 -2.1195 42684TIP3 H284627 4.544 6.056 3.279 0.7850 -0.0196 2.0004 42685TIP3 OH284628 10.271 6.737 0.658 0.2575 -0.2636 0.0455 42685TIP3 H184629 10.275 6.649 0.696 -1.3573 -0.4509 -0.1595 42685TIP3 H284630 10.206 6.783 0.711 -2.0925 -0.5384 -2.3833 42686TIP3 OH284631 9.908 9.548 3.531 -0.1981 0.8210 0.2225 42686TIP3 H184632 9.931 9.617 3.469 -0.9534 1.5784 0.7661 42686TIP3 H284633 9.817 9.566 3.555 -0.6306 -0.7352 -0.0937 42687TIP3 OH284634 1.318 8.362 1.724 0.3127 0.0863 0.2129 42687TIP3 H184635 1.331 8.394 1.813 -0.7379 0.1242 0.3687 42687TIP3 H284636 1.302 8.441 1.672 -2.5477 -0.1040 0.6447 42688TIP3 OH284637 8.143 4.860 8.437 -0.5834 0.4813 -0.0579 42688TIP3 H184638 8.094 4.778 8.427 -0.2343 0.2302 0.2534 42688TIP3 H284639 8.083 4.928 8.404 -0.2301 -0.0646 -1.9580 42689TIP3 OH284640 7.231 8.538 12.960 -0.3738 0.0196 -0.1824 42689TIP3 H184641 7.214 8.557 13.052 -2.6506 -0.0749 -0.5270 42689TIP3 H284642 7.188 8.454 12.945 -1.6380 0.9059 -1.7454 42690TIP3 OH284643 11.072 4.808 12.691 0.1263 -0.4077 -0.2617 42690TIP3 H184644 11.036 4.863 12.621 -0.6712 1.5876 1.6039 42690TIP3 H284645 11.106 4.731 12.646 -0.1083 0.9054 -2.8612 42691TIP3 OH284646 6.838 1.826 5.065 0.1200 0.0389 -0.1533 42691TIP3 H184647 6.783 1.845 5.141 -2.6164 -0.8274 -1.7940 42691TIP3 H284648 6.847 1.911 5.021 1.7085 0.5423 1.0225 42692TIP3 OH284649 8.306 8.121 11.200 0.3005 -0.4525 0.3328 42692TIP3 H184650 8.367 8.177 11.247 0.9346 -1.6050 0.9283 42692TIP3 H284651 8.362 8.068 11.143 -0.1740 -1.1935 0.5411 42693TIP3 OH284652 4.734 10.085 2.413 0.6579 0.0102 -0.3815 42693TIP3 H184653 4.640 10.099 2.398 0.5079 -0.4901 0.0587 42693TIP3 H284654 4.767 10.051 2.330 0.5496 0.6331 -0.6903 42694TIP3 OH284655 8.760 2.612 10.240 -0.6287 0.0658 0.7823 42694TIP3 H184656 8.818 2.626 10.164 1.4004 -3.3226 1.4772 42694TIP3 H284657 8.699 2.544 10.211 -1.6380 0.6878 1.3894 42695TIP3 OH284658 6.016 3.841 0.912 -0.8351 0.5554 -0.2038 42695TIP3 H184659 5.958 3.767 0.931 -0.0899 0.2922 1.2034 42695TIP3 H284660 5.994 3.867 0.823 -2.8128 0.1885 0.1398 42696TIP3 OH284661 3.368 3.954 11.699 -0.6057 0.4083 -0.4901 42696TIP3 H184662 3.329 3.943 11.786 -1.8111 1.4571 -0.8762 42696TIP3 H284663 3.354 3.870 11.656 -0.0922 -0.0870 0.2753 42697TIP3 OH284664 0.539 8.542 9.309 -0.0150 0.2131 0.0811 42697TIP3 H184665 0.489 8.467 9.342 0.5618 -0.8518 -1.3240 42697TIP3 H284666 0.487 8.618 9.333 0.1715 -0.4434 3.0486 42698TIP3 OH284667 0.991 6.423 1.446 -0.4481 -0.3221 0.4358 42698TIP3 H184668 1.062 6.486 1.446 -0.9123 0.2082 -0.3777 42698TIP3 H284669 0.956 6.426 1.536 -0.7433 0.8882 0.2911 42699TIP3 OH284670 0.479 1.400 10.805 -0.2929 -0.1669 0.7095 42699TIP3 H184671 0.553 1.458 10.824 -0.4160 0.5882 -0.8831 42699TIP3 H284672 0.515 1.336 10.743 -1.5183 1.8854 -2.3575 42700TIP3 OH284673 9.544 8.461 3.215 -0.4711 -0.1441 -0.9062 42700TIP3 H184674 9.591 8.385 3.179 -1.5477 -0.1275 -2.4185 42700TIP3 H284675 9.458 8.427 3.239 0.0280 -0.0347 1.2730 42701TIP3 OH284676 5.161 4.207 8.987 -0.3702 -0.3245 -0.0545 42701TIP3 H184677 5.235 4.148 8.997 -1.4011 -1.3044 2.5782 42701TIP3 H284678 5.088 4.151 8.961 -0.6697 0.3133 -0.6460 42702TIP3 OH284679 11.390 2.688 3.563 -0.0906 -0.3820 -0.5274 42702TIP3 H184680 11.315 2.634 3.537 -1.8301 1.3533 0.6371 42702TIP3 H284681 11.364 2.726 3.647 2.0997 0.3345 -0.1191 42703TIP3 OH284682 7.274 5.701 11.161 0.0778 -0.0799 0.1549 42703TIP3 H184683 7.320 5.767 11.109 0.4149 1.3695 2.1580 42703TIP3 H284684 7.320 5.702 11.246 -1.8705 -0.6413 1.2677 42704TIP3 OH284685 10.739 5.873 3.484 0.3912 1.1463 0.2755 42704TIP3 H184686 10.753 5.786 3.521 0.2070 0.4475 -1.2338 42704TIP3 H284687 10.826 5.913 3.484 0.3812 1.2137 1.5256 42705TIP3 OH284688 5.878 1.792 11.071 0.0289 -0.7234 0.1853 42705TIP3 H184689 5.941 1.843 11.019 2.7883 -2.5541 1.4445 42705TIP3 H284690 5.815 1.760 11.007 0.3698 1.1624 -1.1941 42706TIP3 OH284691 6.044 3.172 3.928 -0.2063 -0.2318 -0.4711 42706TIP3 H184692 6.109 3.235 3.960 -1.4646 0.5347 0.6628 42706TIP3 H284693 6.019 3.122 4.006 -0.5811 -0.8923 -1.0037 42707TIP3 OH284694 5.673 11.200 5.015 -0.3583 0.0888 -0.1889 42707TIP3 H184695 5.691 11.285 4.974 -0.1082 1.0927 1.8662 42707TIP3 H284696 5.649 11.221 5.105 1.5851 -2.1234 0.9525 42708TIP3 OH284697 9.335 2.232 11.343 -0.8273 0.5359 0.2336 42708TIP3 H184698 9.357 2.152 11.296 0.1936 1.1992 -0.4660 42708TIP3 H284699 9.262 2.269 11.292 0.2259 1.2128 -0.8527 42709TIP3 OH284700 3.356 0.667 2.692 0.8089 0.0328 -0.0814 42709TIP3 H184701 3.378 0.595 2.751 0.8599 -0.5472 -0.7881 42709TIP3 H284702 3.430 0.672 2.631 -1.1395 -2.4016 -2.9423 42710TIP3 OH284703 0.213 0.428 12.439 -0.1226 -0.3629 0.2217 42710TIP3 H184704 0.266 0.348 12.436 -3.1000 -2.5771 1.1466 42710TIP3 H284705 0.219 0.457 12.530 -0.6670 -0.8124 0.4122 42711TIP3 OH284706 11.360 7.702 9.008 -0.6512 0.4557 0.8464 42711TIP3 H184707 11.385 7.794 9.021 -0.5787 0.5140 0.3110 42711TIP3 H284708 11.441 7.653 9.022 -0.4846 0.5512 0.2260 42712TIP3 OH284709 5.359 0.488 10.396 0.0948 -0.2939 0.2566 42712TIP3 H184710 5.408 0.406 10.396 0.1692 -0.2999 2.0510 42712TIP3 H284711 5.340 0.504 10.489 0.4634 1.9398 0.0023 42713TIP3 OH284712 4.442 0.522 10.780 -0.3566 0.0625 -0.1801 42713TIP3 H184713 4.448 0.524 10.876 0.8858 0.3759 -0.2497 42713TIP3 H284714 4.480 0.605 10.752 -1.0665 0.1377 -0.9358 42714TIP3 OH284715 1.986 7.906 11.208 -0.3797 -0.0618 -0.0177 42714TIP3 H184716 1.986 7.813 11.184 -0.9407 -0.0895 0.0824 42714TIP3 H284717 2.010 7.951 11.127 -2.3500 -0.1509 -0.6957 42715TIP3 OH284718 5.883 1.678 2.915 0.7437 0.1594 0.7389 42715TIP3 H184719 5.822 1.691 2.842 1.1312 -0.2519 0.3268 42715TIP3 H284720 5.924 1.593 2.896 1.2286 0.2962 1.1589 42716TIP3 OH284721 4.035 10.229 4.146 -0.2926 -0.3301 -0.4517 42716TIP3 H184722 4.081 10.195 4.069 1.6763 0.6874 0.2182 42716TIP3 H284723 4.085 10.195 4.221 -1.5464 -0.4270 0.3813 42717TIP3 OH284724 3.094 6.182 10.178 0.3240 0.2976 -0.5207 42717TIP3 H184725 3.174 6.131 10.170 -0.3934 -0.7815 -0.9354 42717TIP3 H284726 3.123 6.264 10.218 1.3829 -0.7147 0.8951 42718TIP3 OH284727 11.008 8.008 7.901 0.1369 0.5471 0.0286 42718TIP3 H184728 11.067 8.034 7.830 1.2144 1.3249 1.1756 42718TIP3 H284729 11.050 7.932 7.941 0.9505 1.7291 1.5136 42719TIP3 OH284730 7.805 6.399 8.692 -0.3298 -0.0832 0.2244 42719TIP3 H184731 7.869 6.336 8.726 0.9409 1.1473 0.2227 42719TIP3 H284732 7.751 6.348 8.632 1.1695 -1.0213 -0.3864 42720TIP3 OH284733 9.201 7.794 10.561 -0.3030 0.1989 -0.1944 42720TIP3 H184734 9.135 7.775 10.626 -1.6826 2.3699 -0.8478 42720TIP3 H284735 9.206 7.715 10.507 1.4465 -1.9626 2.8577 42721TIP3 OH284736 1.181 3.223 10.840 0.1975 0.0573 0.1662 42721TIP3 H184737 1.195 3.236 10.934 -1.8679 1.3011 0.3699 42721TIP3 H284738 1.089 3.195 10.834 1.0286 -2.7014 -1.3142 42722TIP3 OH284739 7.858 6.381 2.878 -0.0700 0.1601 0.0724 42722TIP3 H184740 7.832 6.437 2.950 0.6248 2.2087 -1.1822 42722TIP3 H284741 7.942 6.344 2.905 0.7392 1.7900 -0.0818 42723TIP3 OH284742 11.275 3.162 2.228 -0.2298 0.4710 -0.2607 42723TIP3 H184743 11.326 3.094 2.272 2.4617 1.4881 -1.6269 42723TIP3 H284744 11.230 3.115 2.158 -0.1962 -0.2533 0.1868 42724TIP3 OH284745 7.348 3.625 2.958 0.2077 -0.5651 -0.4981 42724TIP3 H184746 7.410 3.682 3.004 -0.5256 -0.0958 -0.0687 42724TIP3 H284747 7.363 3.643 2.866 0.0815 0.2341 -0.3719 42725TIP3 OH284748 1.210 10.696 12.753 0.3147 -0.3459 -0.5239 42725TIP3 H184749 1.297 10.731 12.738 1.3624 -2.2840 0.6188 42725TIP3 H284750 1.152 10.749 12.699 2.2105 0.9084 -1.3906 42726TIP3 OH284751 9.757 2.009 12.159 0.2949 0.5254 -0.2335 42726TIP3 H184752 9.677 1.959 12.141 1.4828 -2.0484 1.0861 42726TIP3 H284753 9.742 2.095 12.118 -2.3325 -0.5123 -1.6714 42727TIP3 OH284754 6.906 11.349 12.330 0.5701 0.4552 0.0424 42727TIP3 H184755 6.925 11.373 12.421 -0.3369 1.3202 0.0141 42727TIP3 H284756 6.950 11.265 12.318 0.0307 -0.0766 1.5392 42728TIP3 OH284757 5.801 2.619 2.053 -0.2384 0.0785 0.0784 42728TIP3 H184758 5.844 2.610 2.138 -1.5311 -1.1049 0.6503 42728TIP3 H284759 5.873 2.622 1.989 0.7178 -1.5421 1.0131 42729TIP3 OH284760 2.030 8.690 3.738 -0.4974 -0.7529 0.0466 42729TIP3 H184761 1.943 8.713 3.770 -0.5526 -2.8814 1.6544 42729TIP3 H284762 2.087 8.698 3.814 1.3219 2.8226 -1.4356 42730TIP3 OH284763 7.131 2.626 12.895 0.7535 0.3082 -0.2607 42730TIP3 H184764 7.078 2.550 12.873 1.5804 -0.4286 0.2310 42730TIP3 H284765 7.222 2.595 12.890 1.0545 0.5276 2.4024 42731TIP3 OH284766 5.687 1.147 2.527 -0.4216 0.5574 -0.2723 42731TIP3 H184767 5.609 1.184 2.568 -0.4321 0.2131 0.0251 42731TIP3 H284768 5.731 1.098 2.597 -0.1013 0.4950 -0.5114 42732TIP3 OH284769 2.130 3.799 8.740 -0.0760 -0.2112 -0.6433 42732TIP3 H184770 2.217 3.800 8.779 -0.2985 -4.0529 0.3729 42732TIP3 H284771 2.078 3.742 8.797 -2.6788 0.2078 -2.3799 42733TIP3 OH284772 11.644 1.227 1.166 0.4355 -0.9059 -0.2688 42733TIP3 H184773 11.614 1.279 1.241 -1.0911 -3.7880 1.2886 42733TIP3 H284774 11.602 1.269 1.090 0.7719 1.1749 0.6273 42734TIP3 OH284775 7.818 6.921 0.124 -0.1988 -0.7760 -0.1964 42734TIP3 H184776 7.855 7.001 0.086 -0.8977 -1.0565 -1.5138 42734TIP3 H284777 7.783 6.949 0.209 -1.4241 0.5868 -1.1033 42735TIP3 OH284778 2.790 8.958 3.790 0.0376 0.0536 0.0020 42735TIP3 H184779 2.812 9.045 3.823 0.5305 -0.8040 2.1088 42735TIP3 H284780 2.789 8.968 3.695 -0.8427 2.5562 0.1982 42736TIP3 OH284781 6.825 6.855 10.028 -1.1099 -1.2213 -0.7286 42736TIP3 H184782 6.779 6.852 10.111 1.8040 -3.4169 1.0025 42736TIP3 H284783 6.878 6.935 10.033 -2.4931 -0.2074 -1.5012 42737TIP3 OH284784 5.628 10.321 2.641 0.4441 -0.0168 0.7303 42737TIP3 H184785 5.615 10.348 2.732 2.5383 1.1356 0.7604 42737TIP3 H284786 5.547 10.344 2.597 -0.5355 -0.4217 2.2673 42738TIP3 OH284787 5.764 2.084 1.315 0.5519 0.3980 -0.1205 42738TIP3 H184788 5.754 2.042 1.230 0.2553 2.0026 -0.9092 42738TIP3 H284789 5.823 2.026 1.364 0.5579 -0.6506 -1.3290 42739TIP3 OH284790 2.008 0.816 11.618 -0.2617 -0.5413 -0.3801 42739TIP3 H184791 2.000 0.845 11.709 -0.1706 -0.2688 -0.4569 42739TIP3 H284792 2.090 0.767 11.616 -0.4458 -0.8590 -0.2344 42740TIP3 OH284793 11.591 9.207 10.369 0.7605 -0.4010 0.1238 42740TIP3 H184794 11.526 9.189 10.436 -0.6886 0.2774 -1.0455 42740TIP3 H284795 11.607 9.123 10.326 -0.0294 -0.3984 -0.1752 42741TIP3 OH284796 2.360 7.285 0.016 -0.1515 -0.0783 0.4196 42741TIP3 H184797 2.359 7.190 0.034 -0.0394 0.0009 0.8708 42741TIP3 H284798 2.269 7.306 -0.006 -0.7788 0.1489 2.8528 42742TIP3 OH284799 0.432 8.766 11.467 -0.3558 0.5109 0.0904 42742TIP3 H184800 0.478 8.699 11.517 -0.6854 -0.3574 -0.7269 42742TIP3 H284801 0.490 8.842 11.470 0.6626 -0.2300 -0.0658 42743TIP3 OH284802 9.801 7.822 10.356 -0.5133 -0.3928 -0.2430 42743TIP3 H184803 9.873 7.878 10.386 0.7163 -1.7382 -0.5826 42743TIP3 H284804 9.818 7.737 10.397 -1.6828 -0.8502 -0.6690 42744TIP3 OH284805 0.883 6.451 0.469 0.1298 -0.7570 -0.0219 42744TIP3 H184806 0.812 6.418 0.524 0.3410 -1.1833 -0.0032 42744TIP3 H284807 0.859 6.542 0.451 -0.2966 -0.8260 0.1878 42745TIP3 OH284808 0.215 6.393 13.089 -0.1842 -0.4517 0.2157 42745TIP3 H184809 0.219 6.334 13.014 0.6344 -0.4135 0.2184 42745TIP3 H284810 0.155 6.462 13.061 0.1271 -0.4251 -0.4203 42746TIP3 OH284811 3.720 2.092 10.118 0.0386 0.6274 -0.5803 42746TIP3 H184812 3.639 2.046 10.140 -0.0682 0.1409 -1.8966 42746TIP3 H284813 3.732 2.156 10.189 -0.4356 -0.6136 0.6665 42747TIP3 OH284814 0.650 1.632 1.399 0.5282 0.5852 0.1816 42747TIP3 H184815 0.744 1.626 1.385 0.6205 -0.6649 1.2414 42747TIP3 H284816 0.639 1.706 1.459 0.9475 0.0476 0.9371 42748TIP3 OH284817 1.106 7.898 4.056 -0.0150 0.2018 0.2880 42748TIP3 H184818 1.161 7.950 4.114 -1.0647 0.5468 0.9974 42748TIP3 H284819 1.136 7.920 3.967 -0.0409 1.5609 0.5961 42749TIP3 OH284820 1.521 9.966 12.733 -0.2513 0.1248 -0.0237 42749TIP3 H184821 1.462 10.008 12.671 0.7672 1.7141 0.0159 42749TIP3 H284822 1.534 10.031 12.802 -1.2939 -1.5725 1.8660 42750TIP3 OH284823 11.294 10.391 13.126 -0.1094 0.4028 -0.0118 42750TIP3 H184824 11.324 10.304 13.101 0.2038 0.7180 -0.7662 42750TIP3 H284825 11.348 10.451 13.075 -2.8690 0.9927 -2.5925 42751TIP3 OH284826 7.605 0.052 12.379 -0.0600 -0.7831 -0.3870 42751TIP3 H184827 7.690 0.011 12.393 -0.7566 -3.0406 -2.2159 42751TIP3 H284828 7.610 0.088 12.291 -0.3027 1.0565 0.3069 42752TIP3 OH284829 1.055 8.333 1.392 0.2448 -0.0948 0.1105 42752TIP3 H184830 1.070 8.273 1.464 -0.6735 0.7659 1.0489 42752TIP3 H284831 1.017 8.279 1.323 -0.0196 -0.6881 0.7157 42753TIP3 OH284832 9.147 1.325 11.066 0.2198 -0.1684 0.1276 42753TIP3 H184833 9.055 1.301 11.064 -0.1513 1.0749 0.9534 42753TIP3 H284834 9.166 1.357 10.977 -0.7899 1.7434 0.5550 42754TIP3 OH284835 9.286 0.837 12.167 0.3210 0.5187 0.0075 42754TIP3 H184836 9.364 0.866 12.213 2.3523 -2.7217 -1.0676 42754TIP3 H284837 9.310 0.838 12.074 -0.6231 -1.1140 -0.3091 42755TIP3 OH284838 4.869 5.832 4.865 0.0079 0.3902 -0.4725 42755TIP3 H184839 4.810 5.761 4.892 0.7969 -0.2142 -0.3004 42755TIP3 H284840 4.912 5.860 4.946 -1.3286 2.0695 -0.2791 42756TIP3 OH284841 4.156 5.813 10.036 -0.0541 0.3327 -0.2416 42756TIP3 H184842 4.164 5.772 9.950 -1.1661 -1.0557 0.2770 42756TIP3 H284843 4.063 5.804 10.059 -0.0783 2.0033 0.4875 42757TIP3 OH284844 6.140 2.777 3.289 0.5127 0.3623 0.1335 42757TIP3 H184845 6.071 2.757 3.352 0.1939 1.0796 0.0190 42757TIP3 H284846 6.192 2.697 3.284 -0.4299 -0.2589 0.0651 42758TIP3 OH284847 3.953 7.045 2.779 -0.4057 0.3661 0.3916 42758TIP3 H184848 4.022 7.007 2.832 -1.5431 -1.9903 0.3314 42758TIP3 H284849 3.976 7.022 2.689 -0.5500 0.8192 0.2351 42759TIP3 OH284850 11.701 4.793 3.165 -0.5419 -0.5061 -0.0221 42759TIP3 H184851 11.755 4.858 3.121 -0.1718 -1.5193 -1.1093 42759TIP3 H284852 11.616 4.800 3.122 -1.2300 0.8382 1.4451 42760TIP3 OH284853 8.488 8.540 12.477 -0.4058 0.2888 -0.2764 42760TIP3 H184854 8.478 8.475 12.546 1.9399 -1.1360 -1.1510 42760TIP3 H284855 8.481 8.490 12.395 0.6323 1.2568 -0.9863 42761TIP3 OH284856 5.975 1.024 4.002 0.2475 -0.5441 -0.0384 42761TIP3 H184857 5.891 1.035 3.957 0.8634 0.4860 -0.9989 42761TIP3 H284858 5.981 1.100 4.060 0.2557 -0.9392 0.4875 42762TIP3 OH284859 8.115 11.187 0.519 -0.5034 -0.0927 0.1098 42762TIP3 H184860 8.209 11.206 0.524 -0.4411 -0.2063 -0.5193 42762TIP3 H284861 8.110 11.097 0.488 -0.8217 0.1200 -0.4689 42763TIP3 OH284862 6.808 11.662 9.046 -0.1348 0.2735 -0.5262 42763TIP3 H184863 6.823 11.614 8.965 -2.0192 -0.5913 -0.4061 42763TIP3 H284864 6.824 11.754 9.023 1.3499 -0.1465 -1.3199 42764TIP3 OH284865 2.596 2.305 9.701 -0.0027 0.5922 0.0057 42764TIP3 H184866 2.542 2.365 9.753 -0.4760 -0.2033 0.4562 42764TIP3 H284867 2.652 2.262 9.766 -0.8610 -0.6844 -0.0519 42765TIP3 OH284868 2.413 9.256 8.775 0.0985 0.2145 0.3073 42765TIP3 H184869 2.483 9.251 8.710 0.5243 -0.4676 0.7999 42765TIP3 H284870 2.459 9.261 8.859 -0.4409 1.5103 0.5519 42766TIP3 OH284871 5.423 5.696 2.221 -0.1107 -0.7397 0.0821 42766TIP3 H184872 5.512 5.671 2.196 0.1672 0.1016 0.2180 42766TIP3 H284873 5.407 5.650 2.303 0.2602 -0.7553 0.1474 42767TIP3 OH284874 6.596 6.993 3.933 -0.0673 -0.9932 0.1111 42767TIP3 H184875 6.679 6.972 3.890 0.4262 0.8311 0.1004 42767TIP3 H284876 6.531 6.989 3.863 0.3572 -0.3978 -0.3277 42768TIP3 OH284877 3.114 6.916 0.272 0.1662 0.3974 -0.5726 42768TIP3 H184878 3.028 6.952 0.290 -0.3692 -1.4965 0.9256 42768TIP3 H284879 3.173 6.961 0.333 -0.7590 -2.1266 2.4815 42769TIP3 OH284880 1.161 11.685 4.710 0.2436 -0.2538 -0.6103 42769TIP3 H184881 1.212 11.766 4.713 -0.2544 0.0640 -0.5059 42769TIP3 H284882 1.186 11.638 4.790 2.4502 -1.4183 -1.8847 42770TIP3 OH284883 7.608 5.333 1.818 -0.7286 -0.2169 -0.1089 42770TIP3 H184884 7.600 5.237 1.817 -1.9248 -0.1338 -0.3088 42770TIP3 H284885 7.685 5.350 1.871 -1.7878 -1.2452 1.8835 42771TIP3 OH284886 11.756 7.381 12.157 0.5818 -0.1256 -0.4587 42771TIP3 H184887 11.809 7.360 12.079 0.4620 1.4548 -1.0074 42771TIP3 H284888 11.703 7.303 12.172 1.6764 -1.0144 -1.0685 42772TIP3 OH284889 10.868 4.807 4.167 -0.0263 0.0563 0.2024 42772TIP3 H184890 10.905 4.874 4.224 -0.9145 0.9941 -0.3084 42772TIP3 H284891 10.945 4.764 4.128 0.5566 0.4294 0.9211 42773TIP3 OH284892 4.711 3.918 11.425 -0.3627 -0.1346 0.2638 42773TIP3 H184893 4.646 3.857 11.460 -0.7122 -0.2166 -0.5063 42773TIP3 H284894 4.766 3.864 11.369 -0.8160 0.2894 -0.6083 42774TIP3 OH284895 2.649 11.619 3.542 0.5106 0.1696 -0.0514 42774TIP3 H184896 2.562 11.583 3.559 0.2003 0.8116 -0.2452 42774TIP3 H284897 2.637 11.677 3.467 0.6253 1.9654 1.2394 42775TIP3 OH284898 2.569 8.646 11.102 0.7488 0.9257 -0.2682 42775TIP3 H184899 2.498 8.709 11.093 -0.1391 0.1624 1.1014 42775TIP3 H284900 2.590 8.619 11.012 -0.4901 1.3767 -0.7025 42776TIP3 OH284901 1.756 10.456 1.148 -0.1843 0.1165 -0.1248 42776TIP3 H184902 1.841 10.450 1.103 0.7469 1.9401 1.2167 42776TIP3 H284903 1.738 10.550 1.151 -1.7680 -0.1789 0.5218 42777TIP3 OH284904 10.857 1.909 8.844 0.0793 -0.4215 0.1038 42777TIP3 H184905 10.942 1.953 8.839 -0.0256 0.1178 2.1235 42777TIP3 H284906 10.801 1.970 8.892 -0.8843 -1.5874 0.5155 42778TIP3 OH284907 9.677 4.645 10.288 -0.0722 -0.5416 0.1664 42778TIP3 H184908 9.664 4.736 10.261 0.6887 -0.1417 1.0741 42778TIP3 H284909 9.633 4.593 10.220 0.0950 0.4735 -0.7479 42779TIP3 OH284910 5.748 2.796 13.165 0.2265 -0.5455 0.2241 42779TIP3 H184911 5.687 2.870 13.159 0.4172 -0.4438 -0.6616 42779TIP3 H284912 5.711 2.730 13.106 -0.2659 -1.4082 1.4681 42780TIP3 OH284913 9.328 6.041 12.032 0.3052 -0.1087 -0.1166 42780TIP3 H184914 9.241 6.019 12.065 0.1700 -0.7383 -0.8566 42780TIP3 H284915 9.315 6.121 11.981 0.3730 0.4317 0.7049 42781TIP3 OH284916 11.015 11.215 3.459 0.0244 0.2290 0.9987 42781TIP3 H184917 10.940 11.177 3.503 1.1608 -0.5748 2.3470 42781TIP3 H284918 11.080 11.145 3.457 0.6050 0.7424 -0.5606 42782TIP3 OH284919 9.810 8.140 3.147 -0.1402 0.0868 -0.1075 42782TIP3 H184920 9.737 8.187 3.188 0.7886 0.9889 0.5700 42782TIP3 H284921 9.777 8.117 3.060 -0.5344 2.4181 -0.6697 42783TIP3 OH284922 7.560 3.757 8.449 0.6772 -0.1740 0.2480 42783TIP3 H184923 7.568 3.662 8.449 -0.5122 -0.3095 1.6195 42783TIP3 H284924 7.503 3.777 8.375 3.4749 -0.1868 -2.0897 42784TIP3 OH284925 6.849 2.045 8.819 -0.4746 -0.6837 -0.2742 42784TIP3 H184926 6.915 1.994 8.867 1.0011 1.4457 0.0689 42784TIP3 H284927 6.881 2.048 8.729 0.7292 1.5156 0.1620 42785TIP3 OH284928 4.114 5.219 1.235 -0.6148 -0.1336 0.2775 42785TIP3 H184929 4.200 5.222 1.191 -1.3585 1.0112 -1.1810 42785TIP3 H284930 4.135 5.208 1.327 1.1581 0.9902 0.0558 42786TIP3 OH284931 2.903 6.326 3.857 0.6858 -0.5269 0.4093 42786TIP3 H184932 2.875 6.334 3.948 3.0356 -0.8653 1.2508 42786TIP3 H284933 2.864 6.401 3.813 0.1101 0.0709 1.8575 42787TIP3 OH284934 7.181 6.376 9.612 -0.1931 -0.1192 0.2543 42787TIP3 H184935 7.136 6.300 9.574 -2.2162 0.9295 0.4067 42787TIP3 H284936 7.153 6.377 9.704 -1.0935 1.3767 0.0035 42788TIP3 OH284937 1.921 11.025 12.918 0.0184 0.1253 -0.2009 42788TIP3 H184938 1.857 11.022 12.847 0.9000 0.5579 -1.0301 42788TIP3 H284939 2.004 10.999 12.877 0.0062 -2.6626 1.3071 42789TIP3 OH284940 11.593 10.949 11.851 -0.0312 -0.0951 0.4622 42789TIP3 H184941 11.550 10.930 11.935 -0.2752 0.9719 0.5958 42789TIP3 H284942 11.576 10.872 11.797 -0.7310 -0.3748 1.0648 42790TIP3 OH284943 1.346 10.045 10.864 0.0097 0.6282 -0.0255 42790TIP3 H184944 1.395 10.033 10.783 0.4405 0.3874 0.2676 42790TIP3 H284945 1.256 10.062 10.836 -0.2091 -1.1592 -0.5394 42791TIP3 OH284946 6.187 2.025 3.556 -0.3368 -0.2531 0.6537 42791TIP3 H184947 6.253 1.986 3.613 1.3013 0.9002 -0.3655 42791TIP3 H284948 6.185 1.969 3.479 -0.1942 -0.0103 0.4740 42792TIP3 OH284949 7.386 10.650 3.228 -0.5794 0.0005 -0.2344 42792TIP3 H184950 7.382 10.592 3.305 -0.6421 0.4768 0.1248 42792TIP3 H284951 7.432 10.728 3.259 1.3106 -0.6597 -1.2402 42793TIP3 OH284952 8.091 1.735 0.389 0.4900 0.1274 -0.5251 42793TIP3 H184953 8.046 1.734 0.304 -0.9289 -2.7247 0.1466 42793TIP3 H284954 8.123 1.646 0.400 -0.4654 0.0601 2.4592 42794TIP3 OH284955 7.019 10.885 3.126 -0.3046 -0.4042 0.6020 42794TIP3 H184956 6.967 10.948 3.176 0.5487 1.1998 -0.4317 42794TIP3 H284957 7.045 10.819 3.189 -1.1706 0.3285 1.7576 42795TIP3 OH284958 5.272 2.635 3.937 -0.0737 -0.1874 -0.0527 42795TIP3 H184959 5.321 2.668 4.012 -1.2064 0.7780 0.2930 42795TIP3 H284960 5.277 2.705 3.873 -1.5393 0.2170 0.2459 42796TIP3 OH284961 9.753 9.612 0.918 0.3138 -0.3144 0.7052 42796TIP3 H184962 9.757 9.700 0.956 1.5207 -0.2349 0.4203 42796TIP3 H284963 9.673 9.574 0.955 0.6495 0.3098 2.1453 42797TIP3 OH284964 3.739 2.161 2.963 0.7570 0.5107 -0.0379 42797TIP3 H184965 3.654 2.148 3.007 -0.1139 1.7239 -1.2703 42797TIP3 H284966 3.785 2.224 3.018 1.0021 -0.3486 0.7787 42798TIP3 OH284967 0.869 1.692 3.746 -0.2904 -0.2625 -0.3914 42798TIP3 H184968 0.793 1.654 3.702 -0.3290 -0.2865 -0.3037 42798TIP3 H284969 0.884 1.775 3.702 -2.1670 1.1758 1.5007 42799TIP3 OH284970 2.703 8.869 12.749 -0.1876 -0.0558 0.0245 42799TIP3 H184971 2.628 8.929 12.747 -0.4127 -0.3442 -0.2320 42799TIP3 H284972 2.672 8.794 12.800 -0.2286 -0.3824 -0.4756 42800TIP3 OH284973 1.491 11.077 7.890 0.2025 -0.3947 -0.0045 42800TIP3 H184974 1.491 11.013 7.818 -0.7276 -0.3423 -0.0576 42800TIP3 H284975 1.583 11.083 7.916 0.3293 -1.6983 -0.0554 42801TIP3 OH284976 7.362 11.718 3.483 -0.3985 0.5600 0.2584 42801TIP3 H184977 7.425 11.663 3.436 -0.2559 0.3296 0.7113 42801TIP3 H284978 7.354 11.678 3.569 -0.7764 0.8877 0.3824 42802TIP3 OH284979 10.614 3.953 3.457 0.7634 0.2034 0.6575 42802TIP3 H184980 10.571 3.910 3.383 0.1328 0.4005 0.8963 42802TIP3 H284981 10.704 3.921 3.455 0.2114 -1.5212 1.1125 42803TIP3 OH284982 2.233 4.299 4.039 -0.0836 0.5922 0.6466 42803TIP3 H184983 2.190 4.217 4.015 -1.9578 1.8196 -0.4425 42803TIP3 H284984 2.172 4.367 4.012 1.7428 2.4004 0.7870 42804TIP3 OH284985 11.430 3.975 12.709 0.4224 -0.0809 -0.1692 42804TIP3 H184986 11.525 3.963 12.703 0.4194 -0.0455 -0.2930 42804TIP3 H284987 11.394 3.890 12.683 0.3940 0.2789 -1.3789 42805TIP3 OH284988 10.538 3.248 0.785 0.3618 -0.2022 0.3899 42805TIP3 H184989 10.493 3.281 0.707 0.7593 -1.0281 -0.2049 42805TIP3 H284990 10.631 3.259 0.765 0.4658 -0.3151 0.8015 42806TIP3 OH284991 11.197 9.199 1.922 -1.1511 0.4634 -0.0910 42806TIP3 H184992 11.276 9.217 1.872 -1.4694 -0.1826 -0.8449 42806TIP3 H284993 11.195 9.104 1.930 -0.2632 0.5645 2.5573 42807TIP3 OH284994 5.698 2.861 11.976 -0.2091 0.2455 0.1407 42807TIP3 H184995 5.738 2.948 11.965 1.4637 -0.5757 -0.5310 42807TIP3 H284996 5.766 2.808 12.017 -1.0099 -0.9322 -0.0012 42808TIP3 OH284997 8.489 4.637 12.855 0.2551 0.2949 0.7103 42808TIP3 H184998 8.512 4.725 12.823 1.3972 0.8440 2.8677 42808TIP3 H284999 8.396 4.628 12.834 0.7469 0.8293 -2.0864 42809TIP3 OH285000 4.070 4.354 3.644 0.1602 -0.6397 -0.0249 42809TIP3 H185001 4.002 4.334 3.579 -0.3110 1.0692 -0.0993 42809TIP3 H285002 4.121 4.425 3.604 0.4063 -0.1681 1.0996 42810TIP3 OH285003 2.800 2.174 9.369 0.1620 0.1773 0.6792 42810TIP3 H185004 2.862 2.215 9.430 0.8245 0.2961 -0.0535 42810TIP3 H285005 2.720 2.226 9.378 0.0055 -0.2429 1.9563 42811TIP3 OH285006 4.896 0.605 12.372 -0.1607 0.5683 -0.3325 42811TIP3 H185007 4.924 0.630 12.284 -1.3451 -0.9391 -1.1920 42811TIP3 H285008 4.970 0.627 12.428 0.4925 1.8875 -1.6270 42812TIP3 OH285009 5.721 6.709 9.493 0.3883 0.2623 0.0536 42812TIP3 H185010 5.787 6.687 9.558 -0.6337 -1.5042 0.5713 42812TIP3 H285011 5.726 6.804 9.484 3.4060 0.1405 -0.4198 42813TIP3 OH285012 0.022 3.223 3.779 -0.1684 -0.5070 -0.6163 42813TIP3 H185013 -0.038 3.297 3.781 0.1029 -0.2681 -1.1483 42813TIP3 H285014 0.038 3.202 3.872 -0.0540 0.2553 -0.4577 42814TIP3 OH285015 7.354 0.247 9.141 -0.1820 -0.2960 -0.0753 42814TIP3 H185016 7.439 0.204 9.135 0.5077 1.0443 -0.3027 42814TIP3 H285017 7.315 0.234 9.054 -0.0719 -0.6373 -0.0746 42815TIP3 OH285018 3.595 1.860 11.782 0.4569 -0.6508 -0.0030 42815TIP3 H185019 3.612 1.830 11.693 -1.3846 1.0933 -1.0552 42815TIP3 H285020 3.620 1.953 11.781 -0.7222 -0.2884 0.8824 42816TIP3 OH285021 3.982 8.805 3.254 0.5912 -0.1693 -0.2380 42816TIP3 H185022 3.944 8.808 3.167 0.6848 -0.4322 -0.2908 42816TIP3 H285023 4.069 8.843 3.244 -0.2425 1.9541 0.2118 42817TIP3 OH285024 0.195 4.641 4.202 0.0012 -0.1847 -0.3891 42817TIP3 H185025 0.127 4.654 4.136 0.2336 0.1234 -0.5716 42817TIP3 H285026 0.175 4.705 4.270 -1.3598 -1.7586 0.7786 42818TIP3 OH285027 1.465 9.031 10.721 -0.4633 -0.0574 0.2977 42818TIP3 H185028 1.437 9.008 10.632 -0.6481 -1.1097 0.6088 42818TIP3 H285029 1.545 8.980 10.734 1.1696 2.2342 -0.2518 42819TIP3 OH285030 7.493 0.841 4.129 0.7685 0.1150 0.4804 42819TIP3 H185031 7.490 0.926 4.173 0.7748 -0.6067 1.9599 42819TIP3 H285032 7.584 0.831 4.101 0.9934 0.2206 1.1411 42820TIP3 OH285033 10.705 0.594 12.784 -0.2343 -0.4798 0.4896 42820TIP3 H185034 10.634 0.556 12.836 -1.0813 -1.3709 -1.2184 42820TIP3 H285035 10.704 0.544 12.702 0.8181 1.0568 -0.5200 42821TIP3 OH285036 4.516 1.740 11.423 0.0490 0.0430 0.1259 42821TIP3 H185037 4.526 1.730 11.518 -0.7692 4.5880 0.9049 42821TIP3 H285038 4.424 1.720 11.406 0.1661 -0.6617 0.3084 42822TIP3 OH285039 0.598 0.613 12.615 -0.5582 0.0911 0.5220 42822TIP3 H185040 0.572 0.574 12.532 -1.2024 0.1154 0.7109 42822TIP3 H285041 0.541 0.573 12.680 -1.4079 1.5170 0.6876 42823TIP3 OH285042 9.682 11.448 3.682 -0.1127 -0.0826 0.6234 42823TIP3 H185043 9.730 11.435 3.763 0.0652 0.2816 0.5802 42823TIP3 H285044 9.617 11.516 3.704 0.7750 0.9607 0.1327 42824TIP3 OH285045 5.737 0.608 12.702 0.6035 -0.2045 0.2800 42824TIP3 H185046 5.760 0.515 12.706 1.4526 -0.4100 -4.0665 42824TIP3 H285047 5.647 0.612 12.734 0.2653 -2.6824 -0.1418 42825TIP3 OH285048 2.834 4.045 11.069 0.3941 0.2459 0.4327 42825TIP3 H185049 2.760 4.093 11.105 0.0837 0.0512 0.0597 42825TIP3 H285050 2.894 4.114 11.039 0.5206 0.4036 1.0413 42826TIP3 OH285051 1.692 2.230 2.417 0.5072 -0.3566 -0.7813 42826TIP3 H185052 1.745 2.151 2.428 0.1812 -0.4602 0.0885 42826TIP3 H285053 1.755 2.298 2.393 0.6766 -1.0776 -2.5126 42827TIP3 OH285054 0.319 4.428 0.668 0.3929 -0.2264 -0.4529 42827TIP3 H185055 0.300 4.424 0.575 -0.9594 0.8312 -0.2486 42827TIP3 H285056 0.284 4.346 0.703 0.0560 -0.2065 -0.7373 42828TIP3 OH285057 10.889 7.974 11.162 0.4751 0.0226 -0.4451 42828TIP3 H185058 10.825 7.923 11.113 -0.2608 -1.6234 1.9943 42828TIP3 H285059 10.846 8.057 11.179 0.0088 -0.1056 -0.9769 42829TIP3 OH285060 8.465 9.018 2.877 0.0608 0.5422 0.1706 42829TIP3 H185061 8.438 9.085 2.815 0.9382 1.6758 0.9525 42829TIP3 H285062 8.549 8.986 2.842 -0.3793 -0.2076 -0.2271 42830TIP3 OH285063 10.568 11.077 9.329 -1.0516 0.1737 -0.5436 42830TIP3 H185064 10.657 11.044 9.332 -0.3890 1.8575 -0.6308 42830TIP3 H285065 10.526 11.028 9.259 -0.0654 -0.3335 -0.7881 42831TIP3 OH285066 8.391 4.152 1.252 -0.1309 -0.1524 0.0205 42831TIP3 H185067 8.474 4.167 1.298 0.0415 -0.1287 -0.2939 42831TIP3 H285068 8.345 4.089 1.307 -0.0488 0.0851 0.3701 42832TIP3 OH285069 11.196 0.595 9.033 -0.4717 0.2977 0.2237 42832TIP3 H185070 11.114 0.595 9.084 0.5543 -1.9697 2.0434 42832TIP3 H285071 11.187 0.520 8.974 0.5985 -0.4798 1.0238 42833TIP3 OH285072 8.506 7.921 0.108 -0.2077 -0.0425 0.3072 42833TIP3 H185073 8.485 7.883 0.194 1.7971 -0.5218 0.6144 42833TIP3 H285074 8.584 7.875 0.079 -0.8337 0.1464 -1.7924 42834TIP3 OH285075 2.018 8.983 3.910 0.7655 -0.0580 0.3944 42834TIP3 H185076 2.091 9.018 3.860 0.7368 0.0394 0.4219 42834TIP3 H285077 1.959 8.946 3.843 2.1977 -2.7883 0.5030 42835TIP3 OH285078 10.785 5.426 10.602 0.1543 0.2455 0.0594 42835TIP3 H185079 10.722 5.369 10.645 -3.3968 4.3196 0.9004 42835TIP3 H285080 10.773 5.511 10.643 4.4499 1.9849 -1.6557 42836TIP3 OH285081 1.561 3.531 1.890 0.1088 -0.0673 -0.4703 42836TIP3 H185082 1.484 3.512 1.836 -2.0437 3.0405 1.1624 42836TIP3 H285083 1.543 3.489 1.974 -0.9272 2.2897 0.5768 42837TIP3 OH285084 6.358 11.149 11.070 -0.0079 -0.0788 -0.0380 42837TIP3 H185085 6.268 11.168 11.044 -0.1586 -0.7287 -0.0233 42837TIP3 H285086 6.356 11.055 11.092 0.8278 -0.2578 -0.6975 42838TIP3 OH285087 8.167 1.575 1.400 -0.5419 -0.0454 0.0215 42838TIP3 H185088 8.148 1.559 1.308 -1.3455 -0.6943 0.2806 42838TIP3 H285089 8.244 1.520 1.418 0.0970 0.6737 -0.4306 42839TIP3 OH285090 0.572 2.409 10.606 -1.0273 0.1747 -0.3716 42839TIP3 H185091 0.568 2.405 10.701 -2.0790 -0.9411 -0.4292 42839TIP3 H285092 0.655 2.367 10.583 -0.6683 0.6448 0.0481 42840TIP3 OH285093 4.968 10.555 1.363 0.3271 0.5802 -0.2671 42840TIP3 H185094 4.956 10.473 1.411 -1.0243 0.0741 -1.3988 42840TIP3 H285095 4.922 10.620 1.416 1.7121 0.7143 0.8247 42841TIP3 OH285096 2.423 7.147 1.985 0.2100 0.7629 0.1048 42841TIP3 H185097 2.417 7.087 2.059 -0.1045 -0.4768 -0.8861 42841TIP3 H285098 2.492 7.209 2.009 0.3685 0.1584 1.2630 42842TIP3 OH285099 6.753 8.112 3.845 -0.0273 0.2849 -0.4270 42842TIP3 H185100 6.766 8.021 3.874 -1.0984 -0.1261 -1.1487 42842TIP3 H285101 6.778 8.111 3.752 0.6379 0.9119 -0.2677 42843TIP3 OH285102 1.220 5.125 4.167 -0.1466 0.9597 0.2744 42843TIP3 H185103 1.182 5.039 4.154 0.2245 0.6028 1.4288 42843TIP3 H285104 1.173 5.161 4.242 0.4898 1.2799 0.5240 42844TIP3 OH285105 1.731 3.876 11.194 -0.1060 0.0702 0.0458 42844TIP3 H185106 1.704 3.940 11.130 -1.2723 0.5435 0.9735 42844TIP3 H285107 1.680 3.897 11.273 -0.7578 -2.1509 0.2945 42845TIP3 OH285108 1.069 8.215 11.347 -0.2575 0.5245 0.2739 42845TIP3 H185109 1.009 8.235 11.419 0.0966 -0.5815 0.9177 42845TIP3 H285110 1.082 8.120 11.354 2.9512 0.9291 1.3152 42846TIP3 OH285111 11.756 6.388 1.075 -0.4221 -0.4581 0.0770 42846TIP3 H185112 11.716 6.404 1.161 0.3529 0.2445 0.3266 42846TIP3 H285113 11.843 6.355 1.095 0.9535 2.5803 -0.3347 42847TIP3 OH285114 0.608 10.241 1.740 -0.0578 0.1115 -0.5407 42847TIP3 H185115 0.653 10.305 1.795 -1.2894 2.5382 -2.1794 42847TIP3 H285116 0.534 10.211 1.792 -0.9007 1.9683 -0.6052 42848TIP3 OH285117 7.580 4.031 2.485 -0.2437 0.7123 0.1625 42848TIP3 H185118 7.526 4.061 2.412 -0.6425 0.6479 0.4263 42848TIP3 H285119 7.538 3.950 2.514 0.4212 0.2649 -0.0952 42849TIP3 OH285120 8.639 1.080 2.743 0.3289 0.2708 -0.1253 42849TIP3 H185121 8.673 1.168 2.724 0.6738 0.2634 0.4445 42849TIP3 H285122 8.689 1.022 2.685 0.2620 0.4228 -0.3367 42850TIP3 OH285123 2.810 3.146 1.822 0.9322 -0.0193 -0.4666 42850TIP3 H185124 2.768 3.230 1.838 -0.0101 -0.1684 -2.0023 42850TIP3 H285125 2.901 3.159 1.849 0.4377 0.9763 0.8143 42851TIP3 OH285126 7.648 10.693 10.542 0.5381 -0.3137 0.0645 42851TIP3 H185127 7.703 10.619 10.570 0.4803 -0.3830 -0.0061 42851TIP3 H285128 7.611 10.727 10.623 1.1975 0.1386 0.1872 42852TIP3 OH285129 7.170 6.219 11.781 -0.3737 0.0729 -0.0270 42852TIP3 H185130 7.121 6.281 11.726 0.3495 1.6802 1.0664 42852TIP3 H285131 7.262 6.235 11.760 -0.0932 0.5559 1.4352 42853TIP3 OH285132 6.819 6.748 13.046 -0.2055 0.0440 -0.3138 42853TIP3 H185133 6.725 6.736 13.032 -0.5727 1.9426 0.1940 42853TIP3 H285134 6.827 6.771 13.139 0.7239 0.2090 -0.4192 42854TIP3 OH285135 1.402 3.730 11.161 -0.7354 0.7555 0.0883 42854TIP3 H185136 1.431 3.677 11.087 0.1262 1.1107 0.1596 42854TIP3 H285137 1.382 3.816 11.123 1.4205 1.4916 0.4929 42855TIP3 OH285138 0.007 10.756 10.593 0.1865 -0.3784 -0.2209 42855TIP3 H185139 0.014 10.689 10.661 0.6605 -0.3221 -0.2121 42855TIP3 H285140 0.093 10.756 10.551 -0.1824 -0.5781 -0.9809 42856TIP3 OH285141 8.011 1.325 4.065 -0.3247 -0.0568 0.4960 42856TIP3 H185142 8.020 1.400 4.005 -1.4039 0.6610 1.1932 42856TIP3 H285143 7.956 1.263 4.017 0.5529 -0.4234 -0.0741 42857TIP3 OH285144 5.890 10.834 12.622 0.3688 0.9984 -0.6230 42857TIP3 H185145 5.797 10.837 12.642 0.2547 3.9162 -1.1124 42857TIP3 H285146 5.894 10.791 12.536 -0.2965 -0.5976 0.0928 42858TIP3 OH285147 4.902 10.422 3.544 -0.2583 0.0870 -0.3063 42858TIP3 H185148 4.879 10.331 3.558 0.7877 -0.7189 -3.1522 42858TIP3 H285149 4.951 10.447 3.623 -2.0526 -1.1927 1.2933 42859TIP3 OH285150 0.874 5.417 1.978 -0.4864 0.0515 0.1561 42859TIP3 H185151 0.813 5.381 2.042 -0.3881 0.5449 0.5347 42859TIP3 H285152 0.959 5.416 2.023 -0.5167 0.9311 0.2508 42860TIP3 OH285153 1.538 1.662 8.717 0.1003 0.1774 -0.1039 42860TIP3 H185154 1.609 1.613 8.678 0.0227 -1.2916 1.4554 42860TIP3 H285155 1.459 1.627 8.676 0.1584 0.4029 -0.4101 42861TIP3 OH285156 1.082 5.680 2.498 0.8284 0.1528 -0.3463 42861TIP3 H185157 1.166 5.717 2.527 1.3556 -0.3793 -1.1671 42861TIP3 H285158 1.033 5.756 2.466 -1.1311 1.4473 4.6876 42862TIP3 OH285159 4.221 11.351 3.347 -0.2205 0.6714 0.1823 42862TIP3 H185160 4.204 11.416 3.279 -2.6818 0.5717 0.5897 42862TIP3 H285161 4.133 11.325 3.377 0.7378 -1.3695 1.4155 42863TIP3 OH285162 1.817 9.058 0.107 0.0957 0.0731 -0.3608 42863TIP3 H185163 1.839 9.044 0.015 1.1420 1.6660 -0.3836 42863TIP3 H285164 1.876 9.000 0.155 -1.0461 -1.4259 -0.6682 42864TIP3 OH285165 3.428 0.412 12.440 0.3159 0.1811 0.0740 42864TIP3 H185166 3.514 0.454 12.432 -0.0442 0.6949 -1.4556 42864TIP3 H285167 3.443 0.339 12.500 1.5832 0.8614 0.6445 42865TIP3 OH285168 8.509 5.437 2.886 -0.1874 0.0516 -0.5285 42865TIP3 H185169 8.425 5.443 2.839 -0.2613 0.2923 -0.3632 42865TIP3 H285170 8.521 5.523 2.925 0.2875 0.1144 -0.8022 42866TIP3 OH285171 1.291 8.010 9.525 -0.2712 -0.3398 0.0717 42866TIP3 H185172 1.208 8.036 9.484 -0.1410 -0.0705 -0.0279 42866TIP3 H285173 1.311 8.082 9.585 1.0399 0.7591 -1.5664 42867TIP3 OH285174 0.458 7.081 11.404 0.3188 -0.4615 -0.9854 42867TIP3 H185175 0.428 7.006 11.353 -1.5825 -1.1574 1.0043 42867TIP3 H285176 0.398 7.085 11.478 1.4717 1.9673 -0.0826 42868TIP3 OH285177 2.307 5.096 12.817 -0.0076 0.5312 0.4863 42868TIP3 H185178 2.309 5.119 12.910 -0.0279 0.8291 0.4153 42868TIP3 H285179 2.247 5.159 12.779 -0.3568 0.1205 0.3462 42869TIP3 OH285180 1.845 3.885 10.283 0.1514 0.9478 0.0127 42869TIP3 H185181 1.883 3.798 10.293 -1.5587 0.0314 -1.0298 42869TIP3 H285182 1.750 3.871 10.287 -0.1554 2.8387 0.3272 42870TIP3 OH285183 7.001 7.307 10.428 0.4226 0.3088 -0.2748 42870TIP3 H185184 7.090 7.306 10.393 0.7674 -2.7581 0.4418 42870TIP3 H285185 7.011 7.334 10.519 0.2868 2.1518 -0.7706 42871TIP3 OH285186 11.085 0.503 9.712 0.4349 0.8881 0.4887 42871TIP3 H185187 11.080 0.598 9.711 1.4183 0.9590 0.6842 42871TIP3 H285188 11.009 0.475 9.763 1.1718 1.6745 2.1130 42872TIP3 OH285189 4.644 9.487 12.485 -0.0549 0.3025 -0.5834 42872TIP3 H185190 4.646 9.488 12.390 -0.8527 -1.6599 -0.6694 42872TIP3 H285191 4.713 9.426 12.511 -0.7306 -0.2355 0.0105 42873TIP3 OH285192 10.481 8.014 0.400 -0.0033 0.1620 -0.0978 42873TIP3 H185193 10.537 8.007 0.322 1.9996 0.6477 1.2171 42873TIP3 H285194 10.430 7.933 0.399 0.8512 -0.4026 -1.2726 42874TIP3 OH285195 10.769 7.504 4.254 0.7499 -0.7551 0.1081 42874TIP3 H185196 10.674 7.494 4.247 0.4045 2.2224 -0.4694 42874TIP3 H285197 10.799 7.418 4.286 -1.9913 -2.0660 -0.5051 42875TIP3 OH285198 6.218 8.740 0.676 0.3706 0.2538 0.1895 42875TIP3 H185199 6.230 8.666 0.736 0.8241 0.1924 0.0344 42875TIP3 H285200 6.185 8.700 0.595 -0.3886 0.3563 0.4486 42876TIP3 OH285201 3.442 9.212 0.538 0.5064 -0.8259 -0.2802 42876TIP3 H185202 3.353 9.237 0.515 0.1207 -1.5366 0.3863 42876TIP3 H285203 3.487 9.295 0.555 0.3709 -0.3870 -1.9561 42877TIP3 OH285204 10.877 8.796 2.842 -0.1097 0.6517 -0.3828 42877TIP3 H185205 10.944 8.834 2.899 1.2793 0.9971 -2.1598 42877TIP3 H285206 10.915 8.715 2.810 -1.4228 -0.2365 0.1975 42878TIP3 OH285207 6.237 0.058 0.461 -0.1460 0.2734 0.3757 42878TIP3 H185208 6.192 -0.026 0.465 2.1420 -0.9921 2.4170 42878TIP3 H285209 6.235 0.082 0.368 -1.7633 -1.4800 -0.1072 42879TIP3 OH285210 1.240 1.674 1.274 0.2478 -0.2451 0.0706 42879TIP3 H185211 1.225 1.633 1.189 -0.7435 1.4954 -0.6569 42879TIP3 H285212 1.204 1.763 1.264 4.2538 1.6566 0.7862 42880TIP3 OH285213 3.635 9.423 11.321 -0.1690 -0.0643 0.2646 42880TIP3 H185214 3.564 9.484 11.340 -0.1400 0.2151 -0.4965 42880TIP3 H285215 3.704 9.445 11.383 -0.8863 -0.5900 1.2782 42881TIP3 OH285216 7.522 6.135 8.507 0.1521 -0.0771 -0.4226 42881TIP3 H185217 7.616 6.152 8.519 -0.3565 3.7746 -0.4956 42881TIP3 H285218 7.489 6.216 8.468 -3.3158 -1.1339 0.0416 42882TIP3 OH285219 6.361 1.368 11.458 0.2529 0.1778 -0.2662 42882TIP3 H185220 6.352 1.450 11.506 -0.1191 0.3132 -0.5572 42882TIP3 H285221 6.318 1.385 11.373 0.8718 -0.0641 -0.6330 42883TIP3 OH285222 6.660 0.356 8.521 -0.5618 -0.1931 0.2032 42883TIP3 H185223 6.653 0.443 8.559 -0.1521 -0.8946 2.0198 42883TIP3 H285224 6.732 0.315 8.568 -0.6237 -1.4520 -0.7390 42884TIP3 OH285225 11.009 2.335 9.774 0.0441 -0.2294 0.0389 42884TIP3 H185226 10.956 2.258 9.798 -0.3650 0.0681 0.0947 42884TIP3 H285227 10.961 2.375 9.702 0.3353 -0.1031 -0.0849 42885TIP3 OH285228 2.563 7.150 12.925 0.1848 -0.3146 -0.3641 42885TIP3 H185229 2.628 7.208 12.966 -1.0225 1.9700 -1.4681 42885TIP3 H285230 2.493 7.143 12.991 0.6231 -1.1267 0.0336 42886TIP3 OH285231 8.764 8.665 12.896 -0.5963 -0.6112 -0.6108 42886TIP3 H185232 8.767 8.733 12.828 0.1464 -0.5258 -0.5014 42886TIP3 H285233 8.856 8.640 12.909 -0.8485 -1.5252 -0.5370 42887TIP3 OH285234 6.993 11.720 12.182 0.3085 -0.1858 -0.4399 42887TIP3 H185235 6.972 11.628 12.164 1.2998 -0.1091 -2.1978 42887TIP3 H285236 6.908 11.762 12.197 -0.1625 -1.3503 0.2681 42888TIP3 OH285237 6.478 1.282 12.785 -0.5256 0.4333 -0.2290 42888TIP3 H185238 6.528 1.362 12.801 -0.9659 0.5075 0.8805 42888TIP3 H285239 6.458 1.248 12.872 -1.5465 -0.1223 -0.6573 42889TIP3 OH285240 0.574 5.359 9.110 -0.1337 0.3088 -0.4335 42889TIP3 H185241 0.594 5.446 9.074 0.7558 0.6296 0.7541 42889TIP3 H285242 0.658 5.316 9.118 -0.4286 -0.1783 0.1678 42890TIP3 OH285243 2.210 4.489 2.699 0.0362 -0.0206 -0.3957 42890TIP3 H185244 2.179 4.526 2.616 -2.1707 1.5132 1.0144 42890TIP3 H285245 2.172 4.545 2.766 1.7563 -1.2124 1.6974 42891TIP3 OH285246 1.045 6.005 8.582 0.1999 -0.3255 0.2791 42891TIP3 H185247 1.078 6.008 8.492 1.3618 -2.0176 0.6026 42891TIP3 H285248 1.001 6.089 8.594 -1.8290 -0.8587 -2.5442 42892TIP3 OH285249 0.028 3.298 4.053 -0.6466 -0.2623 0.2917 42892TIP3 H185250 0.096 3.231 4.061 -1.1028 -0.9403 -1.1065 42892TIP3 H285251 0.010 3.325 4.143 -0.1326 -1.7002 0.8607 42893TIP3 OH285252 6.765 9.258 12.845 -0.6943 -0.4873 -0.0277 42893TIP3 H185253 6.793 9.286 12.757 0.5911 -0.2022 0.4441 42893TIP3 H285254 6.842 9.213 12.880 -0.4986 1.0756 1.6666 42894TIP3 OH285255 3.058 1.386 9.218 -0.2926 0.2345 0.1575 42894TIP3 H185256 3.104 1.304 9.204 -1.2129 -0.3305 0.3697 42894TIP3 H285257 3.028 1.413 9.131 0.4452 0.6253 0.0125 42895TIP3 OH285258 8.839 5.726 13.004 0.2425 0.0381 0.2367 42895TIP3 H185259 8.898 5.667 13.052 0.1623 1.2065 1.8725 42895TIP3 H285260 8.897 5.790 12.964 0.2580 -0.5009 -0.6131 42896TIP3 OH285261 9.907 0.354 10.192 -0.0962 -0.4112 0.4001 42896TIP3 H185262 9.883 0.443 10.220 -0.5048 -0.0315 -1.0645 42896TIP3 H285263 9.994 0.363 10.154 -0.4382 -0.4757 -0.4249 42897TIP3 OH285264 0.356 6.422 1.011 -0.6866 -0.5051 0.2789 42897TIP3 H185265 0.313 6.380 1.086 -0.3586 -1.3591 -0.0030 42897TIP3 H285266 0.323 6.374 0.935 1.0768 -1.4743 0.0801 42898TIP3 OH285267 1.950 0.373 2.116 -0.1849 0.1419 -0.6574 42898TIP3 H185268 1.892 0.335 2.183 0.1277 0.8106 0.0008 42898TIP3 H285269 2.026 0.404 2.165 -0.5155 1.7907 -1.1426 42899TIP3 OH285270 3.886 10.663 2.744 0.0713 0.3396 0.8134 42899TIP3 H185271 3.812 10.698 2.693 0.8453 0.3826 -0.3171 42899TIP3 H285272 3.878 10.705 2.830 -0.0305 1.9680 0.0524 42900TIP3 OH285273 3.258 5.975 4.598 0.6433 0.1837 0.0169 42900TIP3 H185274 3.327 5.911 4.583 0.4797 0.2660 -1.1356 42900TIP3 H285275 3.200 5.967 4.522 -1.1224 -0.5037 1.3787 42901TIP3 OH285276 0.736 10.286 9.180 0.0451 0.0707 -0.3463 42901TIP3 H185277 0.799 10.315 9.115 0.6439 1.1363 0.6724 42901TIP3 H285278 0.786 10.280 9.261 -0.1685 -3.3259 -0.3254 42902TIP3 OH285279 0.194 4.555 1.928 0.3511 -0.0434 0.5503 42902TIP3 H185280 0.108 4.519 1.947 -0.5262 0.0532 -2.6917 42902TIP3 H285281 0.204 4.627 1.991 -0.9655 -1.3592 2.3590 42903TIP3 OH285282 3.389 4.400 10.816 -0.5656 -0.4467 -0.3743 42903TIP3 H185283 3.390 4.488 10.853 -2.0193 -0.0509 -1.1933 42903TIP3 H285284 3.475 4.364 10.838 0.2288 1.3210 -0.3707 42904TIP3 OH285285 0.666 6.327 13.101 0.3062 -0.4934 0.1958 42904TIP3 H185286 0.615 6.271 13.160 0.6016 -0.7481 0.2078 42904TIP3 H285287 0.604 6.352 13.032 0.8504 -3.0688 -1.3481 42905TIP3 OH285288 2.624 9.497 0.225 0.5005 0.3017 -0.1149 42905TIP3 H185289 2.542 9.486 0.178 1.0072 1.4799 -1.3511 42905TIP3 H285290 2.618 9.585 0.263 -0.2659 -0.9102 2.9014 42906TIP3 OH285291 9.169 4.560 0.519 -0.1572 0.0625 0.3466 42906TIP3 H185292 9.236 4.496 0.497 0.0960 1.0479 -2.2251 42906TIP3 H285293 9.217 4.631 0.561 0.1804 0.0917 -0.0745 42907TIP3 OH285294 3.037 9.971 9.938 -0.0843 0.2301 -0.4092 42907TIP3 H185295 3.110 9.923 9.978 0.3040 2.1915 1.4594 42907TIP3 H285296 3.079 10.042 9.889 -0.6906 -0.0663 -1.3841 42908TIP3 OH285297 3.403 10.270 4.685 -0.5441 0.3564 -1.0293 42908TIP3 H185298 3.435 10.238 4.601 0.0813 -2.5667 0.1750 42908TIP3 H285299 3.366 10.192 4.727 0.7195 1.2821 2.0774 42909TIP3 OH285300 6.521 7.809 10.330 0.9821 -0.6328 0.1193 42909TIP3 H185301 6.610 7.837 10.353 1.4548 -2.2891 0.4404 42909TIP3 H285302 6.532 7.763 10.247 0.3647 -0.5919 0.0141 42910TIP3 OH285303 1.000 4.108 4.027 0.0042 -0.0801 -0.2219 42910TIP3 H185304 0.932 4.049 4.061 0.6985 0.2401 1.8771 42910TIP3 H285305 0.967 4.196 4.048 1.6419 0.0565 2.2397 42911TIP3 OH285306 9.800 6.113 10.202 -0.3851 -0.6798 -0.3013 42911TIP3 H185307 9.780 6.130 10.110 -2.1489 1.0082 0.3185 42911TIP3 H285308 9.827 6.198 10.237 0.7481 -1.3968 0.6617 42912TIP3 OH285309 3.670 0.413 1.927 -0.1132 -0.1614 -0.3236 42912TIP3 H185310 3.669 0.465 2.007 -0.2419 -1.1880 0.3533 42912TIP3 H285311 3.636 0.327 1.952 0.6421 -0.7723 -1.2818 42913TIP3 OH285312 0.657 9.651 9.427 0.6000 -0.4493 0.3640 42913TIP3 H185313 0.644 9.693 9.513 0.9170 -0.3195 0.3502 42913TIP3 H285314 0.673 9.724 9.367 0.4251 -0.5437 0.2029 42914TIP3 OH285315 11.678 5.036 11.829 0.2599 -0.7087 0.4822 42914TIP3 H185316 11.632 4.992 11.757 -2.4307 -0.8591 2.1642 42914TIP3 H285317 11.680 5.128 11.802 -0.9450 -0.7196 0.2707 42915TIP3 OH285318 10.256 5.477 2.764 -0.6922 -0.3263 -0.4286 42915TIP3 H185319 10.293 5.527 2.691 0.7671 -0.6220 0.0684 42915TIP3 H285320 10.324 5.414 2.787 -0.7911 0.2255 1.6440 42916TIP3 OH285321 1.528 11.716 1.145 -0.4964 0.4314 -0.2402 42916TIP3 H185322 1.620 11.702 1.122 -0.7370 -0.8405 -0.4917 42916TIP3 H285323 1.531 11.756 1.232 0.2804 -0.2648 0.0666 42917TIP3 OH285324 10.961 2.867 3.128 -0.1576 0.1490 -0.3413 42917TIP3 H185325 10.906 2.811 3.073 -0.2756 -1.0384 0.9213 42917TIP3 H285326 10.907 2.944 3.144 -0.3476 0.2500 -1.3838 42918TIP3 OH285327 0.656 8.161 9.309 -0.1430 0.4173 0.7432 42918TIP3 H185328 0.739 8.151 9.356 -1.0525 0.4659 2.4504 42918TIP3 H285329 0.647 8.255 9.296 -1.1296 0.7035 2.9731 42919TIP3 OH285330 10.862 8.907 3.271 0.5707 0.5081 -0.0395 42919TIP3 H185331 10.846 8.862 3.189 1.0770 0.9743 -0.4042 42919TIP3 H285332 10.897 8.840 3.329 0.6535 0.2773 -0.3562 42920TIP3 OH285333 2.945 1.247 11.879 -0.1291 0.6595 -0.4782 42920TIP3 H185334 2.956 1.272 11.787 -0.8356 0.3831 -0.6441 42920TIP3 H285335 2.993 1.314 11.928 1.8922 -0.2443 -1.1190 42921TIP3 OH285336 4.887 3.060 2.724 0.4990 0.7827 0.0940 42921TIP3 H185337 4.937 3.142 2.723 -0.6587 1.5172 0.1791 42921TIP3 H285338 4.803 3.083 2.686 0.0865 -0.3321 0.2973 42922TIP3 OH285339 7.990 1.520 1.896 -0.7819 0.4895 0.0202 42922TIP3 H185340 7.938 1.452 1.940 1.3142 -0.6239 0.9383 42922TIP3 H285341 8.060 1.540 1.958 2.5585 -1.3821 -2.7702 42923TIP3 OH285342 10.497 10.440 8.343 0.1167 0.1344 -0.2378 42923TIP3 H185343 10.471 10.399 8.425 -2.5011 0.4768 -0.7967 42923TIP3 H285344 10.498 10.369 8.279 -0.4859 0.2867 -0.4210 42924TIP3 OH285345 8.483 6.007 9.110 -0.1943 0.0374 0.4216 42924TIP3 H185346 8.486 6.084 9.167 -1.5009 1.3014 -1.1148 42924TIP3 H285347 8.392 6.002 9.082 0.3295 -0.7746 -1.2289 42925TIP3 OH285348 1.799 0.071 4.544 -0.1763 0.3524 0.7988 42925TIP3 H185349 1.703 0.065 4.540 -0.0636 -3.3894 0.6786 42925TIP3 H285350 1.830 -0.010 4.503 3.0358 1.0560 1.6130 42926TIP3 OH285351 10.286 10.540 4.315 0.0174 0.2555 0.2963 42926TIP3 H185352 10.195 10.535 4.284 0.1324 1.0861 -0.2272 42926TIP3 H285353 10.283 10.507 4.405 -0.8646 0.5419 0.3845 42927TIP3 OH285354 10.262 5.179 13.074 0.2596 0.2743 0.3984 42927TIP3 H185355 10.204 5.142 13.008 -0.9631 0.3972 1.3669 42927TIP3 H285356 10.295 5.260 13.035 1.2475 -0.6882 -0.8762 42928TIP3 OH285357 8.173 10.041 3.604 -0.1962 0.4655 -0.1034 42928TIP3 H185358 8.160 10.134 3.590 -0.0770 0.6459 0.8668 42928TIP3 H285359 8.263 10.024 3.576 -0.3387 0.5636 -0.6225 42929TIP3 OH285360 10.368 2.690 8.022 -0.0619 -0.4562 0.1729 42929TIP3 H185361 10.278 2.668 8.044 0.0264 -1.3060 -0.3037 42929TIP3 H285362 10.393 2.756 8.087 -1.3759 0.5989 -0.3462 42930TIP3 OH285363 1.668 7.389 1.714 0.4409 -0.4411 -0.3128 42930TIP3 H185364 1.583 7.345 1.702 -0.2132 0.4855 0.7261 42930TIP3 H285365 1.686 7.381 1.807 0.5451 1.0373 -0.1872 42931TIP3 OH285366 3.828 11.186 8.100 -0.0057 -0.4859 -0.5831 42931TIP3 H185367 3.860 11.123 8.035 2.0891 -1.6335 1.4208 42931TIP3 H285368 3.902 11.201 8.159 -1.8435 0.2522 1.7340 42932TIP3 OH285369 9.329 11.624 9.103 -0.5308 -0.3646 -0.2096 42932TIP3 H185370 9.373 11.694 9.055 0.4011 -1.2610 -0.6926 42932TIP3 H285371 9.247 11.663 9.133 0.6224 1.3858 0.8255 42933TIP3 OH285372 10.100 2.891 11.842 0.0621 -0.5784 0.1008 42933TIP3 H185373 10.027 2.849 11.796 -2.2530 2.2222 0.9009 42933TIP3 H285374 10.145 2.819 11.885 -0.2571 -2.8098 -2.9426 42934TIP3 OH285375 5.509 7.565 0.070 -0.2140 -0.0035 -0.0034 42934TIP3 H185376 5.476 7.479 0.097 -1.1466 0.2087 -0.4075 42934TIP3 H285377 5.556 7.598 0.146 3.6505 -2.5003 -1.0402 42935TIP3 OH285378 10.218 4.939 4.253 0.1427 -0.5703 0.5442 42935TIP3 H185379 10.177 4.853 4.242 1.0884 -1.0366 0.5474 42935TIP3 H285380 10.154 5.001 4.218 -1.8112 -0.9862 3.0490 42936TIP3 OH285381 8.827 2.851 1.729 -0.4060 0.4538 0.2078 42936TIP3 H185382 8.883 2.929 1.731 -0.2716 0.3677 -0.1277 42936TIP3 H285383 8.853 2.805 1.650 -0.2930 -0.0783 0.5498 42937TIP3 OH285384 2.526 4.457 9.526 0.1195 0.3499 -0.0243 42937TIP3 H185385 2.460 4.429 9.589 -0.7969 -0.1314 -1.1547 42937TIP3 H285386 2.526 4.389 9.459 0.7430 1.0629 -0.7754 42938TIP3 OH285387 8.893 7.938 3.476 0.1068 -0.5526 0.3581 42938TIP3 H185388 8.913 8.031 3.485 1.8036 -0.6718 -1.4777 42938TIP3 H285389 8.798 7.934 3.471 -0.3515 0.6134 4.4197 42939TIP3 OH285390 3.242 5.697 8.327 0.1073 -0.6073 0.4431 42939TIP3 H185391 3.227 5.607 8.298 1.3738 -0.0921 -2.1119 42939TIP3 H285392 3.163 5.744 8.302 0.4952 -0.5124 -0.6266 42940TIP3 OH285393 7.644 8.032 2.601 -0.2344 -0.0460 -0.4057 42940TIP3 H185394 7.660 8.123 2.573 -0.1053 0.8064 2.1424 42940TIP3 H285395 7.550 8.028 2.615 -0.2251 -0.2823 -0.4205 42941TIP3 OH285396 2.724 10.587 11.838 -0.2497 -0.1049 0.2602 42941TIP3 H185397 2.714 10.509 11.892 1.3793 -0.5210 0.0216 42941TIP3 H285398 2.667 10.571 11.762 0.3567 -1.2528 0.0267 42942TIP3 OH285399 9.073 6.800 13.067 0.0514 -0.4239 0.6549 42942TIP3 H185400 8.995 6.818 13.014 -0.0419 0.8719 1.1852 42942TIP3 H285401 9.105 6.715 13.036 -1.1554 -0.6326 -0.0641 42943TIP3 OH285402 3.240 7.170 9.226 0.4638 -0.5204 0.4590 42943TIP3 H185403 3.149 7.200 9.221 0.4881 -0.4781 0.2734 42943TIP3 H285404 3.234 7.075 9.218 0.3143 -0.6550 1.8581 42944TIP3 OH285405 5.783 0.318 0.687 -0.8081 -0.0445 -0.6370 42944TIP3 H185406 5.798 0.312 0.782 -0.4130 0.0321 -0.6929 42944TIP3 H285407 5.815 0.234 0.653 -1.5934 -0.3570 -0.6243 42945TIP3 OH285408 8.021 3.443 9.141 -0.6803 -0.0854 -0.3945 42945TIP3 H185409 7.983 3.452 9.053 -0.1486 0.0665 -0.6149 42945TIP3 H285410 8.113 3.468 9.129 0.3117 -3.3619 -0.5587 42946TIP3 OH285411 0.169 8.893 9.593 -0.2076 -0.3824 0.2114 42946TIP3 H185412 0.090 8.896 9.539 -1.1806 0.7955 1.6011 42946TIP3 H285413 0.165 8.974 9.645 0.2009 -1.8314 2.6500 42947TIP3 OH285414 7.044 6.786 11.944 0.0808 0.3968 -0.6142 42947TIP3 H185415 7.003 6.867 11.916 1.7784 1.2010 -0.9043 42947TIP3 H285416 6.973 6.734 11.982 -1.1889 1.6408 -1.2353 42948TIP3 OH285417 8.341 10.722 1.749 0.4722 -0.4205 -0.6673 42948TIP3 H185418 8.346 10.756 1.660 0.5718 -2.0829 -1.3356 42948TIP3 H285419 8.333 10.627 1.738 -1.0220 -0.5493 1.0555 42949TIP3 OH285420 8.033 11.506 11.142 -0.1883 -0.2140 -0.4394 42949TIP3 H185421 7.964 11.546 11.194 0.5704 0.3742 0.1467 42949TIP3 H285422 8.034 11.556 11.060 -0.2265 -0.0036 -0.3098 42950TIP3 OH285423 9.632 1.754 3.804 -0.4949 -0.0642 -0.1110 42950TIP3 H185424 9.568 1.824 3.814 -1.3090 -0.7488 -0.4217 42950TIP3 H285425 9.705 1.794 3.757 0.2948 1.3136 2.1584 42951TIP3 OH285426 2.632 8.253 2.652 0.2525 -0.1655 -0.3669 42951TIP3 H185427 2.642 8.347 2.639 0.4867 -0.2888 -1.1923 42951TIP3 H285428 2.664 8.236 2.740 0.3035 0.5171 -0.2534 42952TIP3 OH285429 2.133 5.363 12.509 -0.4330 0.1138 0.3830 42952TIP3 H185430 2.062 5.402 12.459 0.2497 0.5474 -0.2690 42952TIP3 H285431 2.090 5.326 12.587 -1.5126 -0.6019 -0.5215 42953TIP3 OH285432 11.614 8.990 3.340 -0.3053 1.1646 0.1584 42953TIP3 H185433 11.544 9.026 3.286 0.4240 1.2857 -0.7247 42953TIP3 H285434 11.615 8.896 3.319 0.4756 1.3348 -0.6443 42954TIP3 OH285435 4.103 2.309 9.526 -0.0956 -0.2954 -0.2724 42954TIP3 H185436 4.146 2.266 9.600 -0.4799 -2.1271 -1.0750 42954TIP3 H285437 4.165 2.301 9.454 -0.4706 -0.1334 -0.6173 42955TIP3 OH285438 9.872 1.642 1.782 0.0012 -0.4469 -0.4923 42955TIP3 H185439 9.925 1.707 1.829 0.5682 -0.9075 -0.4876 42955TIP3 H285440 9.875 1.671 1.690 -2.0512 1.1127 -0.1580 42956TIP3 OH285441 11.353 4.036 4.177 -0.1925 0.4309 -0.7329 42956TIP3 H185442 11.263 4.030 4.209 -0.0308 0.3697 -0.2934 42956TIP3 H285443 11.377 4.128 4.190 -0.1046 0.3917 -0.6141 42957TIP3 OH285444 9.874 4.503 1.952 0.0115 0.0523 0.3014 42957TIP3 H185445 9.951 4.476 1.902 0.3120 0.7927 0.3661 42957TIP3 H285446 9.825 4.421 1.966 1.2474 -0.5728 1.0701 42958TIP3 OH285447 6.191 1.595 8.944 0.1642 -0.1001 0.7057 42958TIP3 H185448 6.216 1.503 8.943 -0.3554 -0.2572 1.5127 42958TIP3 H285449 6.173 1.617 8.853 -2.5486 -1.5873 0.7916 42959TIP3 OH285450 7.472 8.663 3.172 0.6201 0.2812 0.3528 42959TIP3 H185451 7.534 8.716 3.123 0.0332 -0.7491 -1.6352 42959TIP3 H285452 7.511 8.575 3.172 -0.6731 -0.3412 -0.7870 42960TIP3 OH285453 3.234 9.384 9.669 -0.5570 -0.1902 -0.2771 42960TIP3 H185454 3.238 9.323 9.595 0.2965 1.2991 -1.4902 42960TIP3 H285455 3.325 9.405 9.688 -0.7882 -0.2015 0.9319 42961TIP3 OH285456 0.417 4.767 1.318 0.5382 0.7371 0.2722 42961TIP3 H185457 0.423 4.846 1.265 -0.8545 0.2806 -0.6325 42961TIP3 H285458 0.344 4.784 1.378 0.7239 0.4243 0.5937 42962TIP3 OH285459 0.283 1.843 10.946 0.5826 0.4536 0.1055 42962TIP3 H185460 0.291 1.766 10.890 0.4446 -0.3461 1.1636 42962TIP3 H285461 0.275 1.808 11.034 1.1918 1.7046 0.6850 42963TIP3 OH285462 4.335 6.093 9.326 0.2549 0.3645 0.1569 42963TIP3 H185463 4.298 6.006 9.318 -2.7834 1.6828 -2.1676 42963TIP3 H285464 4.275 6.140 9.384 -0.3398 1.8442 -1.5660 42964TIP3 OH285465 1.259 4.888 2.743 0.2341 0.0607 -0.0460 42964TIP3 H185466 1.346 4.923 2.762 0.4042 0.3945 -1.3161 42964TIP3 H285467 1.234 4.930 2.660 -1.4065 0.4356 0.6000 42965TIP3 OH285468 1.726 9.446 0.786 -0.2943 -0.0296 0.0415 42965TIP3 H185469 1.770 9.463 0.703 -1.1765 -1.1289 -0.6745 42965TIP3 H285470 1.723 9.351 0.793 1.1239 0.0066 2.0969 42966TIP3 OH285471 4.532 10.534 12.190 0.9866 0.1492 0.3329 42966TIP3 H185472 4.535 10.567 12.100 -1.4588 -0.2166 0.0394 42966TIP3 H285473 4.563 10.443 12.183 2.2190 0.5658 0.1494 42967TIP3 OH285474 10.116 5.533 9.890 0.1341 0.2115 0.5291 42967TIP3 H185475 10.133 5.597 9.959 1.6155 0.8378 -0.3569 42967TIP3 H285476 10.188 5.470 9.897 0.2647 0.2412 -0.3778 42968TIP3 OH285477 1.886 2.587 10.050 0.0787 0.0769 -0.1642 42968TIP3 H185478 1.882 2.605 9.956 -3.8670 -0.0808 -0.2232 42968TIP3 H285479 1.814 2.524 10.064 0.7136 -0.0918 2.9250 42969TIP3 OH285480 9.526 2.584 10.143 -0.1108 -0.1403 0.1985 42969TIP3 H185481 9.503 2.537 10.224 2.5223 -0.4417 0.8610 42969TIP3 H285482 9.621 2.594 10.148 -0.2244 2.6494 -1.3702 42970TIP3 OH285483 1.877 11.690 3.738 0.1976 -0.1735 0.1629 42970TIP3 H185484 1.949 11.730 3.787 -0.2361 -0.0835 0.7422 42970TIP3 H285485 1.812 11.670 3.804 -1.1457 1.5309 -0.5470 42971TIP3 OH285486 8.456 10.894 10.820 0.1366 -0.5905 -0.0145 42971TIP3 H185487 8.532 10.915 10.766 -0.0924 -0.5988 -0.3444 42971TIP3 H285488 8.393 10.963 10.800 0.4524 0.0408 1.0753 42972TIP3 OH285489 1.943 4.963 11.005 0.0913 0.0639 -0.2088 42972TIP3 H185490 1.920 5.056 11.009 -1.9457 -0.2683 -2.0756 42972TIP3 H285491 2.037 4.961 11.020 0.3301 2.5033 -0.9196 42973TIP3 OH285492 8.492 11.267 10.883 -0.2495 -0.2617 0.1844 42973TIP3 H185493 8.422 11.221 10.838 2.1130 -4.0446 -0.0875 42973TIP3 H285494 8.478 11.360 10.862 -3.8774 -1.0398 -1.4999 42974TIP3 OH285495 2.321 3.485 12.319 0.4449 0.3554 -0.3950 42974TIP3 H185496 2.259 3.544 12.362 1.9419 -0.7767 3.7555 42974TIP3 H285497 2.399 3.488 12.373 2.1817 -2.1749 -2.4900 42975TIP3 OH285498 3.404 4.746 0.606 -0.2924 0.3588 0.0999 42975TIP3 H185499 3.413 4.694 0.686 -3.3986 -1.0601 -0.3195 42975TIP3 H285500 3.314 4.730 0.577 0.2131 2.0784 -2.8387 42976TIP3 OH285501 7.593 2.855 0.907 0.1277 0.4460 -0.1161 42976TIP3 H185502 7.653 2.923 0.937 -1.0335 1.7318 -0.6038 42976TIP3 H285503 7.615 2.843 0.814 1.8220 -1.5032 0.4604 42977TIP3 OH285504 3.534 1.547 1.014 -0.0735 -0.2893 0.7140 42977TIP3 H185505 3.501 1.636 1.004 -0.1844 -0.0186 2.9872 42977TIP3 H285506 3.456 1.493 1.027 0.0114 -0.6841 -0.3641 42978TIP3 OH285507 4.685 11.137 9.418 0.2818 0.0145 0.1104 42978TIP3 H185508 4.749 11.067 9.405 0.0052 -0.4694 1.2204 42978TIP3 H285509 4.603 11.091 9.435 0.0140 0.6175 0.4880 42979TIP3 OH285510 4.983 9.409 4.788 0.2661 0.2801 -0.2055 42979TIP3 H185511 4.893 9.393 4.816 1.0123 0.4273 2.5526 42979TIP3 H285512 4.987 9.503 4.770 -0.6214 -0.0697 -2.6149 42980TIP3 OH285513 8.833 0.472 2.410 -0.4624 -0.1826 0.0848 42980TIP3 H185514 8.928 0.487 2.405 -0.5480 -0.0329 -2.1970 42980TIP3 H285515 8.798 0.516 2.333 -2.1257 -2.0680 -0.3194 42981TIP3 OH285516 3.585 7.752 11.328 0.5770 0.9976 0.3270 42981TIP3 H185517 3.526 7.774 11.400 0.8804 0.0563 0.8803 42981TIP3 H285518 3.671 7.785 11.356 0.7020 0.6020 0.4285 42982TIP3 OH285519 10.430 10.176 9.425 -0.0901 -0.1812 0.0539 42982TIP3 H185520 10.513 10.135 9.400 0.8982 0.4240 2.0848 42982TIP3 H285521 10.413 10.239 9.356 2.4246 1.3538 0.6965 42983TIP3 OH285522 9.971 3.347 12.152 -0.0643 -0.3896 0.3750 42983TIP3 H185523 10.047 3.406 12.153 -0.9330 1.1385 -3.7402 42983TIP3 H285524 9.992 3.283 12.085 -2.3547 0.1115 -0.9228 42984TIP3 OH285525 10.674 4.747 11.399 -0.3668 0.2319 -0.2910 42984TIP3 H185526 10.724 4.691 11.458 0.1832 -0.1054 -1.0553 42984TIP3 H285527 10.720 4.830 11.399 0.3379 -0.1426 -1.1544 42985TIP3 OH285528 3.250 0.932 10.161 -0.4184 -0.2689 0.3975 42985TIP3 H185529 3.159 0.955 10.177 -0.6894 -0.5192 -0.6835 42985TIP3 H285530 3.257 0.924 10.065 0.4373 -1.4427 0.5296 42986TIP3 OH285531 10.567 5.906 8.375 -0.5082 -0.1691 0.7528 42986TIP3 H185532 10.499 5.937 8.436 -2.7266 0.3238 -1.7968 42986TIP3 H285533 10.550 5.813 8.367 0.2885 -0.3871 1.4075 42987TIP3 OH285534 11.767 8.214 8.578 0.1907 0.0471 -0.0452 42987TIP3 H185535 11.828 8.167 8.635 0.2802 0.4994 0.2306 42987TIP3 H285536 11.822 8.248 8.507 -0.2739 -2.8544 -1.9777 42988TIP3 OH285537 11.421 4.639 1.202 -0.0933 0.6440 0.0273 42988TIP3 H185538 11.479 4.715 1.189 0.1045 0.4298 -0.3707 42988TIP3 H285539 11.355 4.648 1.133 1.5125 -1.0224 -1.8286 42989TIP3 OH285540 2.603 3.296 2.323 0.1439 -0.2824 -0.1504 42989TIP3 H185541 2.557 3.343 2.254 0.5349 0.0709 -0.1752 42989TIP3 H285542 2.635 3.216 2.280 -0.2980 -0.4446 -0.1747 42990TIP3 OH285543 8.212 2.599 12.985 -0.2664 -0.3786 0.2132 42990TIP3 H185544 8.292 2.550 12.969 0.4619 1.3886 -2.2634 42990TIP3 H285545 8.148 2.533 13.012 1.6233 -2.0399 0.8782 42991TIP3 OH285546 6.533 7.464 9.434 -0.6162 -0.3751 0.3648 42991TIP3 H185547 6.574 7.423 9.510 0.0434 1.5910 1.1064 42991TIP3 H285548 6.594 7.532 9.406 -0.9614 -0.8676 -1.8013 42992TIP3 OH285549 7.465 0.211 8.360 0.3048 -0.4657 0.1593 42992TIP3 H185550 7.398 0.224 8.293 1.4963 -0.7163 -1.1144 42992TIP3 H285551 7.484 0.300 8.392 -1.5321 -0.4899 1.5031 42993TIP3 OH285552 11.267 1.939 0.741 0.2173 0.2287 0.4648 42993TIP3 H185553 11.261 1.993 0.820 -2.4260 0.7696 0.0002 42993TIP3 H285554 11.332 1.983 0.686 -0.4320 1.8375 0.9208 42994TIP3 OH285555 1.811 7.613 12.467 -0.1841 -0.0948 0.1880 42994TIP3 H185556 1.809 7.566 12.550 0.4131 -1.0525 -0.3290 42994TIP3 H285557 1.762 7.558 12.407 -0.2632 0.3996 -0.2049 42995TIP3 OH285558 2.399 3.186 8.993 0.2213 -0.6914 -0.0283 42995TIP3 H185559 2.394 3.213 8.902 2.9651 -1.0267 -0.3462 42995TIP3 H285560 2.443 3.258 9.038 2.5451 -2.1311 0.1814 42996TIP3 OH285561 2.129 2.703 1.913 0.7738 0.7995 0.5582 42996TIP3 H185562 2.036 2.696 1.937 0.7541 -1.4718 0.0686 42996TIP3 H285563 2.140 2.794 1.888 -1.7023 0.8321 -0.7646 42997TIP3 OH285564 9.579 2.618 11.523 0.1205 -0.1490 0.1712 42997TIP3 H185565 9.633 2.582 11.452 1.9497 -1.1316 1.9630 42997TIP3 H285566 9.493 2.578 11.511 1.2087 -2.6350 0.2076 42998TIP3 OH285567 10.764 6.777 10.148 0.0211 0.2825 0.3807 42998TIP3 H185568 10.840 6.720 10.158 0.6081 1.0777 0.5763 42998TIP3 H285569 10.719 6.744 10.070 1.1124 0.3978 -0.3255 42999TIP3 OH285570 1.214 6.675 8.526 -0.1220 -0.3156 -0.7012 42999TIP3 H185571 1.165 6.737 8.472 -1.5930 -1.2158 -0.4471 42999TIP3 H285572 1.288 6.649 8.471 2.4631 3.9136 0.2290 43000TIP3 OH285573 0.956 0.884 12.372 0.0049 0.7099 0.2754 43000TIP3 H185574 0.900 0.962 12.364 -1.4282 -0.1171 1.7719 43000TIP3 H285575 1.017 0.905 12.443 1.1180 1.2781 -0.7956 43001TIP3 OH285576 7.042 5.706 12.257 -0.4294 0.6142 -0.1221 43001TIP3 H185577 6.961 5.696 12.207 0.5859 0.2346 -1.7670 43001TIP3 H285578 7.049 5.624 12.307 -0.0590 -0.2597 -1.5467 43002TIP3 OH285579 7.780 11.076 9.553 -0.1446 0.4076 0.0692 43002TIP3 H185580 7.851 11.136 9.576 0.6210 -1.0181 1.6736 43002TIP3 H285581 7.818 11.019 9.486 -0.4328 0.8848 -0.5007 43003TIP3 OH285582 4.932 1.623 10.414 0.4725 -0.2795 0.4013 43003TIP3 H185583 5.000 1.623 10.347 -0.0296 -1.3311 -0.1392 43003TIP3 H285584 4.981 1.622 10.497 1.0999 2.3741 0.1347 43004TIP3 OH285585 5.833 6.740 2.848 0.2780 0.2464 -0.9137 43004TIP3 H185586 5.826 6.646 2.832 0.2536 -0.2056 1.3480 43004TIP3 H285587 5.754 6.761 2.898 0.7665 1.2590 -0.5408 43005TIP3 OH285588 4.508 8.560 10.712 0.0293 0.2275 0.3176 43005TIP3 H185589 4.520 8.479 10.762 -0.2557 0.0762 0.1425 43005TIP3 H285590 4.595 8.601 10.713 0.3965 -0.4937 -0.3117 43006TIP3 OH285591 9.608 10.891 11.283 -0.4456 -0.1815 0.2568 43006TIP3 H185592 9.553 10.825 11.324 0.6702 -0.2810 1.6609 43006TIP3 H285593 9.634 10.853 11.199 -3.6426 0.4577 -1.1956 43007TIP3 OH285594 5.960 4.925 10.389 0.0917 0.1062 0.3717 43007TIP3 H185595 5.872 4.927 10.351 0.4135 -0.1556 -0.4093 43007TIP3 H285596 6.018 4.934 10.313 0.7711 -1.1881 0.7266 43008TIP3 OH285597 3.193 10.438 9.339 -0.3528 0.1411 0.1947 43008TIP3 H185598 3.229 10.411 9.424 -2.9238 0.7537 1.5904 43008TIP3 H285599 3.259 10.413 9.275 0.9318 -1.9556 2.2133 43009TIP3 OH285600 6.435 10.331 0.550 0.2351 -0.0390 -0.0019 43009TIP3 H185601 6.392 10.246 0.559 -1.6614 0.8457 -0.4230 43009TIP3 H285602 6.527 10.309 0.533 -0.0762 -1.9832 0.5712 43010TIP3 OH285603 5.800 1.299 4.841 0.2359 -0.3141 -0.1560 43010TIP3 H185604 5.740 1.372 4.829 1.6175 1.1401 1.2667 43010TIP3 H285605 5.865 1.331 4.903 1.2524 -2.5657 0.0536 43011TIP3 OH285606 10.208 6.428 9.895 0.0699 0.0059 -0.1100 43011TIP3 H185607 10.184 6.337 9.910 -0.3743 0.0740 -0.3835 43011TIP3 H285608 10.264 6.425 9.817 -0.5858 0.0467 -0.5934 43012TIP3 OH285609 0.035 9.185 3.119 -0.2781 0.1678 0.4971 43012TIP3 H185610 0.015 9.112 3.178 -2.3310 1.0662 0.9774 43012TIP3 H285611 0.103 9.150 3.061 1.4984 -0.9194 3.0239 43013TIP3 OH285612 10.327 10.080 1.602 0.8034 -0.7571 -0.1307 43013TIP3 H185613 10.302 10.127 1.522 0.3222 1.3357 1.1571 43013TIP3 H285614 10.388 10.013 1.573 0.8161 0.0857 -2.2264 43014TIP3 OH285615 10.788 1.552 10.814 -0.0525 -0.3075 0.1499 43014TIP3 H185616 10.822 1.635 10.782 0.2601 -0.2033 0.7629 43014TIP3 H285617 10.730 1.522 10.743 1.0747 -0.3566 -0.7747 43015TIP3 OH285618 8.180 7.196 10.214 0.0895 -0.0951 0.8099 43015TIP3 H185619 8.206 7.146 10.291 1.6018 0.5293 0.7240 43015TIP3 H285620 8.138 7.274 10.249 -0.8216 -0.6366 0.9607 43016TIP3 OH285621 6.303 3.174 8.625 0.2537 -0.0832 -0.6246 43016TIP3 H185622 6.388 3.208 8.652 0.6012 -0.4753 -1.2122 43016TIP3 H285623 6.323 3.100 8.568 -0.4776 -1.0898 0.3671 43017TIP3 OH285624 3.246 2.458 3.757 0.3264 -0.4374 -0.0800 43017TIP3 H185625 3.324 2.460 3.702 0.7470 3.2663 0.3555 43017TIP3 H285626 3.175 2.483 3.698 0.7777 3.5474 0.7822 43018TIP3 OH285627 5.422 7.507 3.626 0.0098 -0.1159 -1.0263 43018TIP3 H185628 5.414 7.420 3.588 -0.0435 -0.5685 -0.0198 43018TIP3 H285629 5.344 7.554 3.597 -0.6953 -0.8776 -0.3978 43019TIP3 OH285630 1.694 8.754 11.566 -0.0616 0.6096 -0.3992 43019TIP3 H185631 1.735 8.775 11.482 0.1382 2.3107 0.1025 43019TIP3 H285632 1.731 8.817 11.627 -0.7801 -0.1274 0.8227 43020TIP3 OH285633 7.938 9.134 3.379 -0.1565 0.5446 0.4498 43020TIP3 H185634 7.923 9.046 3.344 -0.6459 1.1734 -0.9882 43020TIP3 H285635 7.862 9.150 3.436 -0.0432 0.0418 0.7586 43021TIP3 OH285636 4.583 10.150 11.858 0.2331 -0.2546 0.1487 43021TIP3 H185637 4.530 10.221 11.894 0.2116 -0.8155 1.2593 43021TIP3 H285638 4.564 10.151 11.764 0.8764 1.7406 -0.0036 43022TIP3 OH285639 1.049 2.937 1.432 -0.4123 0.5713 0.6429 43022TIP3 H185640 1.080 3.002 1.370 0.5176 2.6573 3.1093 43022TIP3 H285641 1.001 2.873 1.379 1.5404 1.3970 -2.3377 43023TIP3 OH285642 11.688 5.833 0.993 0.8103 0.6314 -0.3663 43023TIP3 H185643 11.764 5.854 0.938 1.3660 -1.7544 -0.6185 43023TIP3 H285644 11.641 5.767 0.943 0.3393 -0.2720 1.2353 43024TIP3 OH285645 6.979 6.641 11.662 0.3682 0.1413 0.2735 43024TIP3 H185646 6.970 6.681 11.749 0.5682 -1.8495 1.2658 43024TIP3 H285647 6.899 6.590 11.651 0.3419 0.3824 -0.7356 43025TIP3 OH285648 5.207 10.832 11.749 -0.0676 -0.0094 -0.0235 43025TIP3 H185649 5.235 10.747 11.715 1.9709 -0.5059 2.6107 43025TIP3 H285650 5.120 10.816 11.786 -0.1578 -0.6598 -0.5046 43026TIP3 OH285651 1.301 0.511 1.419 0.0797 -0.0597 -0.3092 43026TIP3 H185652 1.279 0.567 1.493 1.1003 0.7296 -0.5673 43026TIP3 H285653 1.225 0.456 1.406 -0.6280 0.7062 0.4921 43027TIP3 OH285654 9.288 7.067 10.179 0.3537 0.0289 -0.0765 43027TIP3 H185655 9.347 7.053 10.254 -0.6497 -1.3795 0.4952 43027TIP3 H285656 9.274 7.161 10.176 0.8140 0.1541 1.1991 43028TIP3 OH285657 3.862 3.537 12.919 0.8398 0.1404 0.1624 43028TIP3 H185658 3.957 3.551 12.918 0.8167 0.3106 0.3424 43028TIP3 H285659 3.850 3.455 12.967 0.9783 -0.5333 -0.9276 43029TIP3 OH285660 1.199 4.462 10.424 0.2595 -0.1794 0.3802 43029TIP3 H185661 1.172 4.386 10.372 -0.8925 -1.1232 2.2263 43029TIP3 H285662 1.144 4.533 10.391 0.0091 -0.5922 -0.1274 43030TIP3 OH285663 9.734 3.950 0.921 0.4746 0.0920 0.2904 43030TIP3 H185664 9.824 3.976 0.904 0.3756 0.1250 -0.1837 43030TIP3 H285665 9.738 3.854 0.928 0.3685 -0.0159 -0.8863 43031TIP3 OH285666 5.296 0.548 12.322 -0.2106 -0.0715 -0.0831 43031TIP3 H185667 5.379 0.580 12.287 -0.9034 -0.1396 -1.8719 43031TIP3 H285668 5.321 0.495 12.398 1.4365 -0.7103 -1.0263 43032TIP3 OH285669 5.823 3.675 12.221 -0.3582 -0.5849 0.0475 43032TIP3 H185670 5.871 3.758 12.219 2.5840 -2.1322 0.0034 43032TIP3 H285671 5.828 3.647 12.313 1.0984 -1.9087 -0.3812 43033TIP3 OH285672 0.623 7.518 8.756 0.3964 -0.8848 -0.0352 43033TIP3 H185673 0.572 7.437 8.754 0.7905 -1.1314 -1.9601 43033TIP3 H285674 0.557 7.588 8.759 0.0209 -1.1447 4.0759 43034TIP3 OH285675 2.035 8.289 11.235 -0.0638 -0.2666 0.3005 43034TIP3 H185676 2.115 8.330 11.203 0.3502 0.0612 1.6749 43034TIP3 H285677 2.031 8.313 11.328 -0.9917 -1.4715 0.6080 43035TIP3 OH285678 7.238 9.024 4.501 -0.2049 -0.2332 -0.1982 43035TIP3 H185679 7.281 9.077 4.434 0.8161 0.3862 0.8891 43035TIP3 H285680 7.303 8.957 4.522 -0.2964 -0.0958 0.5360 43036TIP3 OH285681 8.888 10.741 0.816 -0.0690 -0.0009 0.5028 43036TIP3 H185682 8.826 10.782 0.877 -1.4530 -2.9295 1.2783 43036TIP3 H285683 8.964 10.719 0.869 -0.6070 -1.0916 0.8639 43037TIP3 OH285684 1.638 6.952 10.381 -0.0301 -0.1577 -0.1804 43037TIP3 H185685 1.707 6.891 10.406 -0.5993 -0.0234 1.8911 43037TIP3 H285686 1.631 7.012 10.455 -1.5129 0.6046 -0.8919 43038TIP3 OH285687 9.960 0.835 1.701 -0.2900 -0.1517 0.8540 43038TIP3 H185688 9.984 0.751 1.662 -1.1713 -0.4513 0.9464 43038TIP3 H285689 9.887 0.867 1.648 -0.0503 0.4981 0.8989 43039TIP3 OH285690 0.616 2.041 3.923 0.2610 -0.7371 -0.6179 43039TIP3 H185691 0.548 2.041 3.990 0.5111 -0.0986 -0.3561 43039TIP3 H285692 0.588 1.974 3.860 -0.8880 -0.1169 -0.8025 43040TIP3 OH285693 10.616 8.745 10.360 0.2116 0.5715 0.0878 43040TIP3 H185694 10.630 8.731 10.266 1.1755 1.6088 0.0544 43040TIP3 H285695 10.548 8.682 10.384 -0.5430 0.7663 -1.4518 43041TIP3 OH285696 0.035 9.307 12.463 -0.0540 0.6088 0.1538 43041TIP3 H185697 -0.025 9.289 12.535 1.3711 -0.7650 1.0555 43041TIP3 H285698 0.011 9.394 12.433 -1.7438 0.5462 1.2179 43042TIP3 OH285699 9.600 4.267 13.044 -0.6749 -0.1834 -0.0406 43042TIP3 H185700 9.557 4.257 12.960 -0.5232 -1.3008 0.0085 43042TIP3 H285701 9.529 4.265 13.109 -0.7224 -0.0413 -0.0881 43043TIP3 OH285702 2.796 3.234 12.641 -0.2422 0.6344 -0.8586 43043TIP3 H185703 2.796 3.146 12.604 -0.2216 0.0771 0.4142 43043TIP3 H285704 2.801 3.220 12.736 1.2295 2.0289 -0.6916 43044TIP3 OH285705 5.178 0.057 9.658 -0.2882 -0.0413 -0.4338 43044TIP3 H185706 5.110 0.111 9.617 -0.0277 0.0284 -0.7775 43044TIP3 H285707 5.131 0.006 9.724 -0.5903 0.3801 -0.3152 43045TIP3 OH285708 5.413 5.484 0.167 -0.4030 0.2147 -0.2062 43045TIP3 H185709 5.429 5.569 0.206 0.0592 0.1792 -0.3214 43045TIP3 H285710 5.495 5.436 0.177 -0.8521 -0.4426 0.4279 43046TIP3 OH285711 11.572 8.194 7.929 0.0405 0.2962 -0.0472 43046TIP3 H185712 11.619 8.130 7.876 -0.0139 0.6453 -0.5258 43046TIP3 H285713 11.505 8.228 7.870 -2.2515 -1.7245 1.2143 43047TIP3 OH285714 0.293 7.611 9.226 0.2814 0.1846 -0.2883 43047TIP3 H185715 0.286 7.691 9.279 0.0435 0.0334 -0.0929 43047TIP3 H285716 0.386 7.587 9.232 0.4278 0.6446 -0.6370 43048TIP3 OH285717 3.127 8.461 8.623 0.3299 0.2618 0.3802 43048TIP3 H185718 3.170 8.494 8.544 0.4349 1.1282 0.7899 43048TIP3 H285719 3.033 8.463 8.602 0.3380 0.7705 0.3738 43049TIP3 OH285720 7.784 8.655 3.243 -0.2959 0.6066 0.3388 43049TIP3 H185721 7.861 8.607 3.213 0.1286 0.9983 0.7930 43049TIP3 H285722 7.742 8.595 3.305 0.5691 1.0450 1.3778 43050TIP3 OH285723 0.931 7.735 11.582 -1.2552 -0.3719 0.5241 43050TIP3 H185724 0.939 7.829 11.600 -1.1988 -0.1562 -0.5383 43050TIP3 H285725 0.857 7.729 11.522 0.5566 -0.6387 -1.8245 43051TIP3 OH285726 10.454 8.893 12.571 0.0368 0.4275 0.2088 43051TIP3 H185727 10.448 8.874 12.665 0.3307 3.2957 0.9306 43051TIP3 H285728 10.385 8.958 12.556 -0.7613 -0.8139 -1.8636 43052TIP3 OH285729 11.395 4.725 12.857 0.0833 -0.3213 0.2241 43052TIP3 H185730 11.444 4.775 12.792 -1.6083 1.0573 -0.0471 43052TIP3 H285731 11.363 4.648 12.810 -0.2812 0.1525 -0.3047 43053TIP3 OH285732 3.985 5.309 9.556 -0.1459 0.1606 0.1287 43053TIP3 H185733 3.960 5.269 9.473 0.5248 -1.9477 0.8884 43053TIP3 H285734 4.079 5.325 9.548 0.0652 -0.7219 0.7215 43054TIP3 OH285735 5.756 11.780 12.233 0.3531 0.0056 -0.1193 43054TIP3 H185736 5.758 11.721 12.309 -0.2393 -0.2940 -0.3334 43054TIP3 H285737 5.669 11.819 12.234 0.9565 1.3731 0.3767 43055TIP3 OH285738 6.091 2.188 10.684 0.0286 -0.3592 0.1519 43055TIP3 H185739 6.097 2.142 10.601 0.4176 -1.4875 0.7841 43055TIP3 H285740 6.175 2.233 10.694 -0.7328 1.4018 -0.9547 43056TIP3 OH285741 6.606 10.108 11.651 -0.2135 0.1976 0.0430 43056TIP3 H185742 6.610 10.094 11.746 -2.3269 -2.0357 -0.0855 43056TIP3 H285743 6.516 10.138 11.636 0.3449 1.3539 -1.2193 43057TIP3 OH285744 1.121 9.367 3.151 -0.2723 0.4736 0.3275 43057TIP3 H185745 1.071 9.424 3.209 -0.4256 -0.1603 0.8365 43057TIP3 H285746 1.162 9.426 3.088 0.5088 1.2602 1.5393 43058TIP3 OH285747 11.324 11.144 8.810 0.2698 0.1748 -0.1471 43058TIP3 H185748 11.345 11.072 8.751 -2.3492 1.0517 -2.3370 43058TIP3 H285749 11.400 11.203 8.804 0.6812 -0.4533 -1.5403 43059TIP3 OH285750 10.201 10.844 3.404 -0.0181 -0.2537 -0.2591 43059TIP3 H185751 10.134 10.874 3.343 1.0338 3.2060 0.0264 43059TIP3 H285752 10.178 10.885 3.487 0.4100 -2.1274 0.8336 43060TIP3 OH285753 9.347 11.779 4.660 0.1895 -0.0711 0.1930 43060TIP3 H185754 9.385 11.717 4.723 1.0734 -0.2377 -0.4814 43060TIP3 H285755 9.377 11.865 4.690 -0.7256 0.0051 0.9134 43061TIP3 OH285756 9.665 11.036 0.841 -0.1111 -0.1294 0.3042 43061TIP3 H185757 9.665 11.128 0.868 2.9838 -0.3979 1.6686 43061TIP3 H285758 9.740 11.029 0.782 -0.3793 -1.7554 0.1293 43062TIP3 OH285759 6.079 3.466 11.643 -0.2424 0.5534 0.3980 43062TIP3 H185760 6.097 3.477 11.737 -1.3803 -1.0990 0.8737 43062TIP3 H285761 6.114 3.544 11.602 1.1432 0.8861 2.0960 43063TIP3 OH285762 0.604 10.065 8.332 -0.0024 -0.2736 0.0391 43063TIP3 H185763 0.557 10.134 8.379 -2.1898 -0.8878 -1.1118 43063TIP3 H285764 0.695 10.093 8.335 -0.5355 1.5822 1.4112 43064TIP3 OH285765 0.029 0.609 1.628 -0.1554 0.5895 -0.5211 43064TIP3 H185766 -0.013 0.528 1.597 -1.0525 1.1875 -0.8886 43064TIP3 H285767 0.085 0.580 1.700 -0.7084 -0.3211 -0.4365 43065TIP3 OH285768 5.205 0.080 13.077 -0.1094 0.8779 0.3715 43065TIP3 H185769 5.168 0.054 12.992 0.0974 1.5453 0.0766 43065TIP3 H285770 5.139 0.139 13.114 -1.2821 -1.1210 1.6963 43066TIP3 OH285771 7.927 3.637 11.095 0.9374 -0.6060 -0.3907 43066TIP3 H185772 7.909 3.633 11.188 0.5382 -0.7441 -0.4722 43066TIP3 H285773 7.948 3.729 11.079 -0.2422 -0.3128 -0.3815 43067TIP3 OH285774 3.579 10.612 12.401 0.2024 0.0637 -0.0719 43067TIP3 H185775 3.509 10.637 12.340 0.2908 -1.4306 -0.8388 43067TIP3 H285776 3.535 10.563 12.470 0.1732 1.3149 0.8109 43068TIP3 OH285777 7.902 0.571 11.868 0.1971 -0.2247 0.4018 43068TIP3 H185778 7.992 0.578 11.835 0.5510 1.1936 1.5862 43068TIP3 H285779 7.852 0.634 11.816 -0.0640 -0.7558 -0.0096 43069TIP3 OH285780 6.887 3.276 1.612 -0.2385 0.6192 0.6828 43069TIP3 H185781 6.976 3.243 1.623 -0.1890 -0.2573 -1.7237 43069TIP3 H285782 6.888 3.320 1.527 -2.7211 -1.8737 -0.8255 43070TIP3 OH285783 1.177 1.230 0.297 -0.0878 -0.2056 -0.1722 43070TIP3 H185784 1.191 1.185 0.381 -0.2941 1.1753 0.6490 43070TIP3 H285785 1.244 1.299 0.296 0.6401 -0.9089 -1.6830 43071TIP3 OH285786 1.628 9.417 1.595 -1.0595 -0.1426 -0.5807 43071TIP3 H185787 1.619 9.506 1.628 0.4064 0.1260 -0.8254 43071TIP3 H285788 1.687 9.425 1.520 0.8789 -1.5766 0.6922 43072TIP3 OH285789 5.789 7.103 4.354 -0.1072 0.6900 -0.1285 43072TIP3 H185790 5.875 7.062 4.357 -0.1523 0.6528 2.0518 43072TIP3 H285791 5.730 7.036 4.319 0.5766 0.4226 -0.7827 43073TIP3 OH285792 11.007 1.193 0.834 0.0034 0.0012 0.1576 43073TIP3 H185793 11.009 1.281 0.798 -0.1127 -0.2331 -0.4383 43073TIP3 H285794 10.932 1.151 0.791 0.3908 -0.5604 0.0244 43074TIP3 OH285795 0.489 8.993 10.431 0.0327 0.5688 -0.1069 43074TIP3 H185796 0.549 8.961 10.364 1.0642 1.5502 0.3193 43074TIP3 H285797 0.533 8.975 10.514 -0.4055 1.0125 0.2282 43075TIP3 OH285798 1.906 4.658 9.123 0.1256 -0.1725 -0.6282 43075TIP3 H185799 1.846 4.717 9.078 -0.7028 -1.7439 -1.6771 43075TIP3 H285800 1.993 4.695 9.107 -0.3176 0.4069 -1.8099 43076TIP3 OH285801 10.879 3.331 2.923 0.1394 -0.3461 -0.3660 43076TIP3 H185802 10.945 3.306 2.988 0.8431 -2.0131 -1.6348 43076TIP3 H285803 10.908 3.415 2.888 0.3905 -0.0163 0.6235 43077TIP3 OH285804 3.287 11.342 2.117 0.7331 0.0934 -0.4743 43077TIP3 H185805 3.300 11.269 2.177 -0.8769 -0.3729 -0.6518 43077TIP3 H285806 3.223 11.310 2.053 -0.9882 2.0216 0.1680 43078TIP3 OH285807 1.789 7.518 11.199 0.1568 0.0202 0.1954 43078TIP3 H185808 1.873 7.556 11.171 0.3698 -0.8130 -0.3093 43078TIP3 H285809 1.723 7.569 11.153 0.3831 0.5774 0.4707 43079TIP3 OH285810 9.755 6.151 1.347 0.3123 -1.1396 -0.1915 43079TIP3 H185811 9.695 6.223 1.366 2.1177 0.6610 -0.9712 43079TIP3 H285812 9.821 6.156 1.416 0.4659 -2.0825 -0.2547 43080TIP3 OH285813 2.124 4.480 1.419 -0.0587 0.1697 -0.3483 43080TIP3 H185814 2.161 4.557 1.462 0.0858 0.3743 -0.8350 43080TIP3 H285815 2.180 4.466 1.343 1.1459 -1.5848 0.7730 43081TIP3 OH285816 6.974 1.875 12.419 -0.7197 -0.2599 0.1738 43081TIP3 H185817 7.025 1.928 12.358 -0.2072 -0.7265 0.1821 43081TIP3 H285818 6.883 1.889 12.394 -0.7513 2.1254 1.3905 43082TIP3 OH285819 8.707 10.580 4.818 0.0489 -0.4347 -0.0509 43082TIP3 H185820 8.781 10.632 4.848 -1.1495 0.9328 0.6441 43082TIP3 H285821 8.728 10.490 4.845 0.2005 0.3414 2.6385 43083TIP3 OH285822 3.669 2.107 0.506 0.5396 0.4520 0.0712 43083TIP3 H185823 3.632 2.094 0.593 -1.2441 1.7164 -0.4237 43083TIP3 H285824 3.626 2.187 0.474 0.2800 -0.5790 -2.3933 43084TIP3 OH285825 9.353 3.788 1.841 -0.1375 0.2042 -0.2911 43084TIP3 H185826 9.299 3.865 1.858 -0.7036 -0.4096 0.8383 43084TIP3 H285827 9.434 3.804 1.890 0.7907 1.1758 -2.0767 43085TIP3 OH285828 1.441 10.862 11.551 0.4240 0.0438 0.2872 43085TIP3 H185829 1.524 10.892 11.513 -0.1971 2.7146 0.7688 43085TIP3 H285830 1.388 10.837 11.476 0.8777 0.5560 -0.2164 43086TIP3 OH285831 8.603 8.441 12.925 0.4558 -0.4255 -0.0196 43086TIP3 H185832 8.652 8.519 12.901 -0.0604 -0.4212 -1.1065 43086TIP3 H285833 8.641 8.414 13.009 0.7165 0.9228 0.3307 43087TIP3 OH285834 4.246 2.348 1.352 0.2396 -0.1617 0.4465 43087TIP3 H185835 4.293 2.300 1.421 -1.6122 -0.0354 1.8962 43087TIP3 H285836 4.184 2.402 1.400 -0.6664 0.4410 -1.3375 43088TIP3 OH285837 10.592 4.867 8.965 0.3313 -0.1794 0.5025 43088TIP3 H185838 10.626 4.859 8.876 0.5545 0.0137 0.5698 43088TIP3 H285839 10.519 4.928 8.957 -1.1446 -1.9282 0.0550 43089TIP3 OH285840 10.090 1.093 0.742 -0.3368 -0.5904 -0.0829 43089TIP3 H185841 10.169 1.072 0.692 0.4635 1.0672 0.4172 43089TIP3 H285842 10.061 1.009 0.778 2.1213 -1.0350 1.0440 43090TIP3 OH285843 2.516 1.631 10.425 -0.2032 -0.0906 -0.2966 43090TIP3 H185844 2.457 1.680 10.368 -0.7047 0.3059 0.5349 43090TIP3 H285845 2.523 1.685 10.504 -1.1637 -1.5362 0.8488 43091TIP3 OH285846 0.155 9.282 8.971 0.0643 0.2232 0.2270 43091TIP3 H185847 0.216 9.255 9.039 -0.3180 -0.4771 0.3050 43091TIP3 H285848 0.070 9.247 9.000 -0.4750 1.5460 0.3528 43092TIP3 OH285849 0.029 3.061 10.263 -0.3387 -0.1506 0.2060 43092TIP3 H185850 0.016 3.155 10.272 0.1917 -0.2008 1.7068 43092TIP3 H285851 0.029 3.046 10.168 -0.9722 1.2624 -0.0451 43093TIP3 OH285852 3.008 8.069 12.295 -0.0500 0.1944 -0.1115 43093TIP3 H185853 3.071 8.040 12.360 -0.1915 -1.9400 -0.8548 43093TIP3 H285854 2.922 8.051 12.334 -0.1699 0.6299 -0.1622 43094TIP3 OH285855 3.052 9.742 2.807 0.2550 0.2903 -0.1000 43094TIP3 H185856 3.031 9.649 2.819 2.4863 -0.1328 1.1129 43094TIP3 H285857 3.136 9.742 2.762 -0.0378 1.7569 -0.6977 43095TIP3 OH285858 8.158 10.908 10.160 -0.3020 -0.0597 0.1915 43095TIP3 H185859 8.201 10.834 10.204 -0.8722 0.5280 1.7817 43095TIP3 H285860 8.090 10.936 10.221 -0.0302 1.8547 -0.3451 43096TIP3 OH285861 7.156 6.698 1.672 0.4350 1.0021 0.1732 43096TIP3 H185862 7.203 6.630 1.624 0.7379 -0.6001 2.5751 43096TIP3 H285863 7.199 6.780 1.647 0.8608 0.2150 -1.8524 43097TIP3 OH285864 8.597 2.976 12.304 0.2856 0.0407 0.2261 43097TIP3 H185865 8.630 2.900 12.351 0.4974 -0.0213 -0.0189 43097TIP3 H285866 8.597 2.949 12.212 2.1253 0.9505 -0.0884 43098TIP3 OH285867 1.806 0.591 0.862 -0.0539 -0.1014 0.0924 43098TIP3 H185868 1.711 0.586 0.873 -0.1352 -0.0752 -0.5438 43098TIP3 H285869 1.840 0.522 0.918 -0.4351 0.0236 0.4876 43099TIP3 OH285870 0.440 0.665 10.594 0.2350 -0.2613 0.1093 43099TIP3 H185871 0.421 0.619 10.676 0.0729 -1.7589 -0.7374 43099TIP3 H285872 0.509 0.727 10.617 -0.3615 -0.0945 1.5509 43100TIP3 OH285873 3.503 11.351 1.848 0.0672 -0.8881 0.1686 43100TIP3 H185874 3.429 11.367 1.906 -0.4748 -1.8643 -0.2228 43100TIP3 H285875 3.490 11.413 1.776 -0.7788 -1.5340 -0.2500 43101TIP3 OH285876 10.988 2.285 3.219 0.2587 0.0226 0.2649 43101TIP3 H185877 10.991 2.273 3.314 0.7471 -1.1622 0.1129 43101TIP3 H285878 10.895 2.287 3.197 0.1541 -0.4983 0.6682 43102TIP3 OH285879 10.426 3.229 11.422 0.1229 0.3742 -0.0874 43102TIP3 H185880 10.377 3.199 11.346 -0.7146 -1.7895 1.1818 43102TIP3 H285881 10.369 3.208 11.497 1.1045 1.9529 1.1668 43103TIP3 OH285882 2.375 11.249 12.806 0.3113 0.0063 0.1417 43103TIP3 H185883 2.411 11.161 12.820 0.5097 0.2761 1.4781 43103TIP3 H285884 2.426 11.285 12.734 -0.7216 -1.4825 -1.4185 43104TIP3 OH285885 11.438 5.774 11.150 -0.3477 -0.0562 -0.3847 43104TIP3 H185886 11.359 5.797 11.101 -0.5158 -0.2820 -0.2252 43104TIP3 H285887 11.468 5.856 11.188 -0.7606 -0.0433 -0.0795 43105TIP3 OH285888 3.281 8.614 11.088 -0.0643 -0.0489 0.3425 43105TIP3 H185889 3.314 8.533 11.126 1.4031 0.3825 0.0463 43105TIP3 H285890 3.357 8.673 11.087 -0.9279 1.0860 -0.0967 43106TIP3 OH285891 3.472 0.051 1.512 0.5427 0.1569 0.4252 43106TIP3 H185892 3.489 0.029 1.421 -0.7782 1.2599 -0.1236 43106TIP3 H285893 3.475 -0.033 1.558 -0.6294 -0.6916 -0.9600 43107TIP3 OH285894 11.353 7.246 9.878 0.1542 -0.2873 0.0520 43107TIP3 H185895 11.399 7.328 9.896 0.2717 -0.6316 1.4204 43107TIP3 H285896 11.369 7.192 9.955 0.0655 -1.6059 -0.8162 43108TIP3 OH285897 9.450 3.132 9.606 -0.6161 0.2256 0.6017 43108TIP3 H185898 9.489 3.201 9.554 -0.4356 -1.3034 -1.3998 43108TIP3 H285899 9.511 3.119 9.679 2.0130 -1.1381 -1.6593 43109TIP3 OH285900 0.878 4.650 2.412 -0.0768 0.0547 -0.2554 43109TIP3 H185901 0.790 4.672 2.382 0.2162 0.3682 -0.8943 43109TIP3 H285902 0.910 4.730 2.454 0.3700 0.3360 -1.1243 43110TIP3 OH285903 11.378 10.438 4.451 -0.8166 -0.0041 -0.2523 43110TIP3 H185904 11.458 10.392 4.427 -0.6068 0.4049 -0.3475 43110TIP3 H285905 11.307 10.379 4.424 -0.5595 -0.0714 -0.7825 43111TIP3 OH285906 10.168 9.803 3.044 -0.5133 0.6484 -0.1887 43111TIP3 H185907 10.131 9.884 3.008 1.0285 1.6351 0.3309 43111TIP3 H285908 10.190 9.751 2.967 -0.0052 1.4463 -0.5954 43112TIP3 OH285909 11.163 11.767 12.414 0.5287 -0.8077 0.0374 43112TIP3 H185910 11.172 11.859 12.441 1.0541 -1.7088 3.4322 43112TIP3 H285911 11.189 11.766 12.322 0.9048 2.3661 0.0063 43113TIP3 OH285912 10.216 4.115 8.842 -0.1917 -0.0209 -0.3613 43113TIP3 H185913 10.234 4.156 8.927 0.3826 0.2280 -0.6006 43113TIP3 H285914 10.123 4.091 8.847 0.6389 -3.6105 1.8851 43114TIP3 OH285915 3.121 6.645 8.563 -0.5436 -0.5445 0.1437 43114TIP3 H185916 3.057 6.637 8.492 -1.3602 -1.4391 0.9501 43114TIP3 H285917 3.153 6.735 8.557 -1.5054 -0.2425 -0.5926 43115TIP3 OH285918 6.811 1.931 0.829 0.5247 0.0607 0.2499 43115TIP3 H185919 6.887 1.903 0.880 0.1558 -0.3195 0.5943 43115TIP3 H285920 6.802 1.866 0.760 0.3247 -0.0655 0.3954 43116TIP3 OH285921 5.942 4.984 3.104 0.0529 -0.2830 -0.4065 43116TIP3 H185922 5.904 5.061 3.146 1.2634 0.5794 -0.8341 43116TIP3 H285923 6.037 4.997 3.112 0.2998 -2.2017 0.3711 43117TIP3 OH285924 1.605 11.106 1.350 0.4592 -0.2604 0.4572 43117TIP3 H185925 1.669 11.160 1.396 -0.3879 0.5167 0.7574 43117TIP3 H285926 1.629 11.114 1.258 0.1770 0.8867 0.4681 43118TIP3 OH285927 10.076 7.462 4.277 0.1977 -0.0205 -0.1615 43118TIP3 H185928 10.079 7.540 4.333 -0.0161 -0.2716 0.2006 43118TIP3 H285929 10.004 7.479 4.217 0.9671 0.6260 -0.9262 43119TIP3 OH285930 5.502 9.655 1.454 0.1224 -0.1740 -0.2630 43119TIP3 H185931 5.475 9.573 1.414 -2.1648 -0.7301 2.1868 43119TIP3 H285932 5.549 9.630 1.533 -1.0138 0.7832 0.7743 43120TIP3 OH285933 10.015 8.694 9.431 -0.3425 0.6487 0.0891 43120TIP3 H185934 10.000 8.728 9.343 -0.4298 -1.2253 -0.6719 43120TIP3 H285935 9.993 8.766 9.489 0.5431 2.2223 -1.4413 43121TIP3 OH285936 6.551 8.679 11.926 0.0896 0.1442 0.2238 43121TIP3 H185937 6.469 8.651 11.884 -0.1239 0.0173 0.7069 43121TIP3 H285938 6.569 8.765 11.889 -1.0495 0.8153 1.1629 43122TIP3 OH285939 4.666 11.616 2.660 0.3391 -0.1876 -0.4887 43122TIP3 H185940 4.742 11.570 2.696 -0.1966 -0.0964 0.8030 43122TIP3 H285941 4.703 11.674 2.594 1.0548 -2.3641 -2.1260 43123TIP3 OH285942 3.156 11.178 0.515 0.0055 0.0121 0.1412 43123TIP3 H185943 3.113 11.142 0.438 -0.6688 -2.2033 1.4414 43123TIP3 H285944 3.084 11.209 0.571 0.5198 2.3681 -0.3976 43124TIP3 OH285945 2.519 2.971 0.929 0.2551 -0.1433 0.2954 43124TIP3 H185946 2.465 2.978 1.007 -0.2387 -0.6384 0.0002 43124TIP3 H285947 2.459 2.984 0.856 0.1680 -2.4628 -0.1048 43125TIP3 OH285948 4.715 0.615 3.367 0.0868 -0.1817 0.3036 43125TIP3 H185949 4.810 0.618 3.381 0.7207 -1.6927 -2.7805 43125TIP3 H285950 4.697 0.693 3.314 -0.9902 1.6298 3.1297 43126TIP3 OH285951 1.553 8.546 3.947 -0.1303 0.1017 0.4143 43126TIP3 H185952 1.590 8.500 4.022 0.3690 -0.5021 -0.1909 43126TIP3 H285953 1.458 8.547 3.964 -0.2962 -2.1005 -0.0343 43127TIP3 OH285954 5.083 6.178 12.091 -0.4557 -0.3144 0.2647 43127TIP3 H185955 5.094 6.216 12.178 0.7180 -0.4693 0.1947 43127TIP3 H285956 5.066 6.253 12.034 3.3547 0.4326 -0.1434 43128TIP3 OH285957 8.042 6.833 4.869 0.3756 -0.2253 -0.5496 43128TIP3 H185958 8.046 6.899 4.799 -1.1204 -0.3370 -0.7741 43128TIP3 H285959 8.050 6.749 4.824 -0.0083 -0.2738 -0.5339 43129TIP3 OH285960 0.572 7.896 0.760 -0.3746 -0.2352 0.6956 43129TIP3 H185961 0.609 7.899 0.848 0.0800 1.1017 0.4720 43129TIP3 H285962 0.615 7.820 0.719 -0.5326 -0.8195 1.5860 43130TIP3 OH285963 5.578 1.535 9.961 -0.1113 -0.1781 -0.0645 43130TIP3 H185964 5.606 1.448 9.989 0.1963 0.2668 1.0439 43130TIP3 H285965 5.521 1.519 9.886 -1.1035 -1.4270 0.9197 43131TIP3 OH285966 0.221 3.798 11.839 0.7429 0.1785 0.1352 43131TIP3 H185967 0.241 3.812 11.747 0.7048 -0.7294 -0.0219 43131TIP3 H285968 0.305 3.771 11.878 0.7074 0.3286 0.3219 43132TIP3 OH285969 8.744 3.409 10.667 -0.4548 -0.7296 0.0745 43132TIP3 H185970 8.816 3.384 10.725 0.5624 1.0680 -0.3632 43132TIP3 H285971 8.681 3.336 10.675 0.9338 -1.8679 1.2218 43133TIP3 OH285972 7.264 1.750 9.804 0.9101 0.0799 0.5933 43133TIP3 H185973 7.353 1.730 9.775 0.6319 -0.2546 -0.0547 43133TIP3 H285974 7.236 1.672 9.851 0.7583 -0.0476 0.2981 43134TIP3 OH285975 7.078 0.364 9.921 0.0916 -0.5349 0.2726 43134TIP3 H185976 7.043 0.300 9.983 0.1779 -1.4713 -0.6165 43134TIP3 H285977 7.072 0.320 9.835 -1.5120 1.3054 -0.6435 43135TIP3 OH285978 7.347 10.708 9.937 -0.2928 -0.2208 -0.5357 43135TIP3 H185979 7.298 10.791 9.938 -0.3442 -0.2540 0.1622 43135TIP3 H285980 7.308 10.657 10.008 3.2633 1.2414 2.8325 43136TIP3 OH285981 5.186 7.472 0.100 0.5160 -0.1117 -0.2125 43136TIP3 H185982 5.222 7.431 0.178 0.7583 0.9725 0.2640 43136TIP3 H285983 5.146 7.554 0.132 0.1128 0.0644 -1.1345 43137TIP3 OH285984 1.311 0.552 0.300 -0.0527 0.0034 0.2896 43137TIP3 H185985 1.377 0.572 0.233 1.4817 -1.4289 1.3025 43137TIP3 H285986 1.230 0.587 0.264 1.1138 1.2247 -1.3247 43138TIP3 OH285987 5.968 7.703 12.864 0.4434 -0.4398 -0.0492 43138TIP3 H185988 5.922 7.768 12.917 1.6266 -0.2725 0.8159 43138TIP3 H285989 5.949 7.728 12.773 0.7440 1.0210 0.2688 43139TIP3 OH285990 11.747 10.933 3.116 0.4463 -0.2510 -0.7546 43139TIP3 H185991 11.715 10.893 3.035 0.0365 1.3312 -1.4150 43139TIP3 H285992 11.810 10.999 3.086 0.6838 -0.0112 0.2559 43140TIP3 OH285993 3.260 5.455 10.848 0.3124 -0.4927 0.1941 43140TIP3 H185994 3.304 5.413 10.774 0.3396 0.1911 -0.1934 43140TIP3 H285995 3.232 5.540 10.813 -1.5884 -1.0143 0.3169 43141TIP3 OH285996 11.248 2.739 11.034 -0.1231 0.6044 0.7564 43141TIP3 H185997 11.239 2.662 11.089 -0.3876 -0.8225 -1.1644 43141TIP3 H285998 11.340 2.739 11.007 -0.9162 -1.6414 -2.6189 43142TIP3 OH285999 0.104 9.739 0.050 -0.4624 -0.3111 0.0242 43142TIP3 H186000 0.122 9.653 0.089 0.8101 -0.6135 -1.1406 43142TIP3 H286001 0.085 9.796 0.125 -1.7103 -1.6631 0.7962 43143TIP3 OH286002 7.020 9.804 9.876 0.2896 0.1430 -0.1283 43143TIP3 H186003 6.962 9.879 9.875 -0.4863 -0.3536 2.1282 43143TIP3 H286004 7.059 9.805 9.964 0.6048 -1.8024 -0.2034 43144TIP3 OH286005 9.900 5.715 8.798 0.6649 0.0744 -0.3235 43144TIP3 H186006 9.869 5.694 8.886 -0.0350 0.4493 -0.4775 43144TIP3 H286007 9.977 5.770 8.812 -0.3527 1.4566 0.0632 43145TIP3 OH286008 8.918 5.398 7.512 0.0477 -1.0156 0.8287 43145TIP3 H186009 8.838 5.367 7.555 0.6161 -2.3994 0.9253 43145TIP3 H286010 8.946 5.325 7.458 0.9720 -0.3547 0.3895 43146TIP3 OH286011 3.033 10.659 9.207 -0.3397 -0.4111 -0.0282 43146TIP3 H186012 3.036 10.736 9.263 2.7967 0.1867 -0.8382 43146TIP3 H286013 3.064 10.587 9.262 -2.2984 -0.9822 0.4263 43147TIP3 OH286014 9.575 6.503 9.033 -0.2518 0.2598 0.8173 43147TIP3 H186015 9.527 6.422 9.018 1.8327 -0.7590 -0.6498 43147TIP3 H286016 9.539 6.536 9.116 -3.8126 -0.1203 -0.4036 43148TIP3 OH286017 7.665 7.087 0.320 -0.4356 -0.7362 -0.2188 43148TIP3 H186018 7.653 7.062 0.411 -0.0973 -0.7528 -0.1799 43148TIP3 H286019 7.601 7.157 0.306 0.0145 -0.2365 0.2262 43149TIP3 OH286020 6.252 5.234 11.670 -0.2049 -0.0617 -0.2074 43149TIP3 H186021 6.301 5.177 11.611 0.5516 -0.1225 0.4619 43149TIP3 H286022 6.173 5.184 11.692 0.8205 -1.2376 1.0032 43150TIP3 OH286023 6.154 5.970 2.092 -0.3108 0.3119 -0.7608 43150TIP3 H186024 6.108 5.901 2.141 0.6586 -0.4953 -0.9462 43150TIP3 H286025 6.169 5.932 2.006 -0.1942 0.9507 -1.0282 43151TIP3 OH286026 7.040 2.804 0.256 0.3579 -0.2957 -0.0793 43151TIP3 H186027 7.056 2.770 0.345 2.3436 -0.5106 -0.4846 43151TIP3 H286028 7.105 2.872 0.244 -0.2854 0.1502 -1.1812 43152TIP3 OH286029 6.573 6.199 4.969 -0.3088 0.6765 -0.3821 43152TIP3 H186030 6.562 6.261 4.896 -0.0384 -0.4525 -1.4116 43152TIP3 H286031 6.665 6.172 4.963 -1.0078 -1.6897 -1.5326 43153TIP3 OH286032 11.106 6.977 4.265 0.3670 0.7938 0.1823 43153TIP3 H186033 11.071 6.907 4.321 1.6024 -0.1524 -0.2071 43153TIP3 H286034 11.193 6.948 4.240 -0.3752 0.8421 -2.8372 43154TIP3 OH286035 5.062 10.247 11.674 0.0576 0.5609 -0.3960 43154TIP3 H186036 5.012 10.319 11.635 0.5730 1.8384 1.2172 43154TIP3 H286037 4.998 10.175 11.681 -1.4976 1.9893 1.1720 43155TIP3 OH286038 2.170 7.039 11.062 -0.2369 -0.0851 0.4992 43155TIP3 H186039 2.152 7.081 11.146 -1.9926 0.2155 0.0184 43155TIP3 H286040 2.253 6.993 11.075 -0.7476 -0.5108 2.5577 43156TIP3 OH286041 3.329 6.323 11.213 -0.0002 0.8158 0.4483 43156TIP3 H186042 3.332 6.325 11.309 -1.0757 0.3979 0.5014 43156TIP3 H286043 3.249 6.274 11.192 -0.6628 2.3109 -0.6725 43157TIP3 OH286044 2.136 1.252 8.669 -0.1058 0.0392 -0.3441 43157TIP3 H186045 2.048 1.287 8.658 -0.4996 -0.3574 1.3091 43157TIP3 H286046 2.129 1.193 8.744 1.3213 -0.8868 -0.8895 43158TIP3 OH286047 3.679 0.606 10.588 -0.5018 -0.2368 -0.6362 43158TIP3 H186048 3.616 0.569 10.525 -1.7251 1.3349 -0.3875 43158TIP3 H286049 3.717 0.680 10.543 -0.0847 -0.1531 -0.1519 43159TIP3 OH286050 4.867 8.014 11.218 -0.4654 -0.1479 0.3807 43159TIP3 H186051 4.917 8.057 11.287 -1.2093 0.5435 0.5087 43159TIP3 H286052 4.809 7.954 11.265 -0.6989 0.0393 0.3344 43160TIP3 OH286053 0.073 7.624 3.774 -0.2524 0.0902 -0.0109 43160TIP3 H186054 0.140 7.654 3.835 -1.0195 -0.2823 1.0452 43160TIP3 H286055 0.016 7.700 3.761 -0.8735 -0.2180 0.8389 43161TIP3 OH286056 7.888 7.700 1.258 -0.3923 0.5498 0.4523 43161TIP3 H186057 7.917 7.708 1.167 -0.1330 0.6123 0.5406 43161TIP3 H286058 7.832 7.776 1.272 0.4036 1.1065 0.6601 43162TIP3 OH286059 2.309 7.270 2.882 -0.2980 0.0018 0.2221 43162TIP3 H186060 2.372 7.201 2.865 -0.0720 0.7405 -2.3168 43162TIP3 H286061 2.259 7.279 2.801 -1.5793 1.5545 1.1006 43163TIP3 OH286062 5.914 6.892 4.538 0.5775 0.1815 -0.6324 43163TIP3 H186063 5.923 6.928 4.626 0.4834 0.0097 -0.5516 43163TIP3 H286064 5.982 6.935 4.487 1.7909 -0.9770 -0.0764 43164TIP3 OH286065 3.645 7.412 2.464 0.2477 0.2861 0.5277 43164TIP3 H186066 3.609 7.497 2.437 -0.1590 0.1812 0.7267 43164TIP3 H286067 3.660 7.365 2.381 -0.8122 0.0385 0.4589 43165TIP3 OH286068 1.917 3.864 10.786 -0.3299 -0.1178 0.2589 43165TIP3 H186069 1.999 3.816 10.775 1.6620 2.7536 1.3239 43165TIP3 H286070 1.912 3.921 10.709 0.0600 1.4958 1.3701 43166TIP3 OH286071 3.510 9.908 8.909 -0.3392 -0.1139 -0.3052 43166TIP3 H186072 3.427 9.940 8.873 -0.2265 0.6121 0.0538 43166TIP3 H286073 3.577 9.945 8.850 -0.1748 0.7821 0.4176 43167TIP3 OH286074 0.592 0.992 10.082 0.7516 -0.1403 0.1848 43167TIP3 H186075 0.506 1.035 10.080 2.0575 2.9550 2.2739 43167TIP3 H286076 0.594 0.944 10.164 1.1294 0.0983 0.3192 43168TIP3 OH286077 8.552 6.178 12.770 0.4972 0.3727 0.3891 43168TIP3 H186078 8.618 6.108 12.776 1.6187 1.4197 0.7497 43168TIP3 H286079 8.549 6.200 12.677 0.7075 0.3578 0.3775 43169TIP3 OH286080 9.547 4.129 11.141 -0.0542 -0.1813 -0.3650 43169TIP3 H186081 9.525 4.181 11.064 -1.5907 1.5818 1.1765 43169TIP3 H286082 9.542 4.038 11.110 2.4592 0.4330 -3.0579 43170TIP3 OH286083 9.854 1.653 9.740 -0.0036 0.1918 -0.2923 43170TIP3 H186084 9.844 1.561 9.764 -1.0913 0.2432 -0.4745 43170TIP3 H286085 9.833 1.656 9.646 -1.9157 0.8698 0.0989 43171TIP3 OH286086 5.708 10.763 1.666 0.2457 -0.3219 0.4773 43171TIP3 H186087 5.643 10.696 1.686 -0.6786 0.3539 -0.1578 43171TIP3 H286088 5.727 10.805 1.750 1.1650 -1.6261 0.9648 43172TIP3 OH286089 0.879 8.773 3.293 -0.3885 0.0106 0.6195 43172TIP3 H186090 0.844 8.694 3.251 1.8805 -0.0452 -1.3681 43172TIP3 H286091 0.895 8.747 3.383 -0.5346 -1.5253 0.2333 43173TIP3 OH286092 7.138 8.654 10.201 0.2200 0.1259 0.0596 43173TIP3 H186093 7.208 8.667 10.138 0.3930 1.2676 0.4756 43173TIP3 H286094 7.156 8.715 10.272 -0.8099 -0.0499 0.5043 43174TIP3 OH286095 11.296 9.685 10.077 0.1395 -0.4884 -0.3837 43174TIP3 H186096 11.286 9.682 10.172 -1.2410 2.1813 -0.3430 43174TIP3 H286097 11.356 9.759 10.062 1.6305 -1.8612 -1.5867 43175TIP3 OH286098 10.402 3.788 0.769 0.0269 0.1900 0.8216 43175TIP3 H186099 10.378 3.696 0.778 1.2191 -0.0685 1.6721 43175TIP3 H286100 10.338 3.825 0.709 -1.0112 -0.9859 1.1814 43176TIP3 OH286101 4.736 11.523 0.154 0.2465 -0.4434 -0.2498 43176TIP3 H186102 4.772 11.575 0.226 -2.4616 -0.9262 1.6227 43176TIP3 H286103 4.704 11.587 0.091 0.5424 0.0472 0.0916 43177TIP3 OH286104 6.068 1.700 1.066 -0.1845 -0.0495 0.3548 43177TIP3 H186105 6.107 1.696 0.978 -0.1029 -1.1109 0.4334 43177TIP3 H286106 5.985 1.654 1.058 -1.0482 1.4231 0.4126 43178TIP3 OH286107 7.776 8.053 11.610 0.5891 -0.4860 0.2502 43178TIP3 H186108 7.796 7.979 11.554 -1.7298 -0.5597 -0.5659 43178TIP3 H286109 7.837 8.122 11.582 0.1713 -0.8535 -1.6665 43179TIP3 OH286110 11.109 1.026 10.325 -0.4102 -0.0045 -0.0334 43179TIP3 H186111 11.190 1.063 10.288 -0.9707 1.3811 0.0779 43179TIP3 H286112 11.118 1.039 10.419 -0.5875 -0.2361 0.0156 43180TIP3 OH286113 6.930 2.648 9.650 0.5992 0.1566 0.4245 43180TIP3 H186114 6.853 2.686 9.692 1.1718 0.5784 1.1070 43180TIP3 H286115 6.966 2.589 9.716 1.8137 1.2269 0.7493 43181TIP3 OH286116 6.575 11.295 1.089 -0.5981 0.1096 -1.0555 43181TIP3 H186117 6.502 11.348 1.122 0.2816 1.0509 -0.5933 43181TIP3 H286118 6.622 11.354 1.030 0.7210 0.0359 -0.1071 43182TIP3 OH286119 3.201 2.987 1.001 0.0892 0.3028 0.8009 43182TIP3 H186120 3.225 2.895 1.015 -0.6947 -0.2261 -1.0582 43182TIP3 H286121 3.264 3.018 0.935 0.6292 1.2638 1.7290 43183TIP3 OH286122 9.298 9.687 1.646 -0.5063 -0.3273 1.0597 43183TIP3 H186123 9.272 9.688 1.739 -1.1374 -1.0074 0.9037 43183TIP3 H286124 9.286 9.596 1.619 -1.3751 0.0617 0.0280 43184TIP3 OH286125 7.449 2.816 8.953 -0.1379 -0.6417 -0.4215 43184TIP3 H186126 7.461 2.904 8.917 2.0931 0.0606 1.7142 43184TIP3 H286127 7.433 2.760 8.877 -0.6675 1.4335 -1.9250 43185TIP3 OH286128 6.644 2.561 0.226 -0.2183 -0.3645 0.3868 43185TIP3 H186129 6.617 2.503 0.155 -0.7914 0.4961 -0.1147 43185TIP3 H286130 6.739 2.551 0.230 -0.3211 -1.4503 0.4190 43186TIP3 OH286131 10.612 2.053 12.725 -0.0202 0.0938 0.2326 43186TIP3 H186132 10.567 2.084 12.647 0.0263 2.4327 1.0743 43186TIP3 H286133 10.594 1.959 12.727 1.2040 -0.3611 -3.3625 43187TIP3 OH286134 5.732 10.017 1.925 -0.4554 0.2849 0.3911 43187TIP3 H186135 5.799 10.024 1.993 -1.9483 -0.0781 1.9815 43187TIP3 H286136 5.680 10.097 1.934 0.2583 0.9947 -1.4245 43188TIP3 OH286137 10.173 1.940 11.319 -0.6389 -0.0732 0.9361 43188TIP3 H186138 10.233 1.866 11.329 1.1463 1.1737 0.1251 43188TIP3 H286139 10.230 2.017 11.323 -2.3825 1.2500 1.3827 43189TIP3 OH286140 1.864 9.162 3.225 -0.5774 0.1659 0.0362 43189TIP3 H186141 1.855 9.118 3.141 -0.5313 -0.1060 0.1736 43189TIP3 H286142 1.942 9.216 3.216 0.2012 -0.8832 0.3547 43190TIP3 OH286143 9.878 0.628 10.012 -0.9610 0.5622 0.1849 43190TIP3 H186144 9.961 0.673 9.999 -1.1907 1.2044 0.8120 43190TIP3 H286145 9.851 0.653 10.101 -2.6521 1.8006 -0.5986 43191TIP3 OH286146 6.215 0.780 10.057 -0.7098 0.1557 0.5725 43191TIP3 H186147 6.269 0.855 10.032 -0.1714 -0.0177 1.2150 43191TIP3 H286148 6.151 0.816 10.118 -0.2916 0.0466 1.0785 43192TIP3 OH286149 6.746 8.716 10.244 0.0123 0.1192 -0.3194 43192TIP3 H186150 6.692 8.794 10.231 -0.5208 -0.5755 -2.7389 43192TIP3 H286151 6.684 8.650 10.278 -0.0853 0.0758 -0.5768 43193TIP3 OH286152 10.970 8.770 10.803 -0.3900 -1.1960 -1.1606 43193TIP3 H186153 10.906 8.784 10.734 -0.8904 0.5867 -0.4050 43193TIP3 H286154 11.054 8.796 10.764 -0.7039 0.0336 -1.0492 43194TIP3 OH286155 10.207 6.525 3.340 -0.1150 -0.0615 -0.7091 43194TIP3 H186156 10.290 6.522 3.291 0.4185 1.3791 0.0381 43194TIP3 H286157 10.224 6.472 3.418 0.1976 0.4132 -0.4468 43195TIP3 OH286158 11.049 3.105 9.826 0.1590 0.3085 0.0904 43195TIP3 H186159 11.110 3.056 9.881 0.3743 -1.5698 -1.7211 43195TIP3 H286160 10.964 3.067 9.845 0.3257 -0.8341 -1.3283 43196TIP3 OH286161 3.368 3.265 2.256 0.0861 -0.1898 -0.1978 43196TIP3 H186162 3.370 3.308 2.341 -1.2284 -0.1785 -0.1403 43196TIP3 H286163 3.294 3.204 2.262 1.5893 -2.1403 -0.4419 43197TIP3 OH286164 3.842 3.296 3.056 0.1113 -0.8996 0.3642 43197TIP3 H186165 3.840 3.202 3.073 -1.9306 -1.1765 -1.0196 43197TIP3 H286166 3.753 3.326 3.075 0.7084 0.7704 0.7274 43198TIP3 OH286167 3.512 10.680 4.246 0.4029 -0.1837 0.0373 43198TIP3 H186168 3.513 10.584 4.243 -0.3779 -0.2238 0.7183 43198TIP3 H286169 3.517 10.701 4.340 1.2754 0.4577 -0.1428 43199TIP3 OH286170 2.296 4.596 9.352 0.3363 0.1350 -0.3523 43199TIP3 H186171 2.306 4.547 9.270 -0.3691 -0.9814 0.2126 43199TIP3 H286172 2.369 4.568 9.406 -0.0467 -0.2683 -0.0422 43200TIP3 OH286173 11.253 7.194 9.063 -0.0579 0.4952 0.2903 43200TIP3 H186174 11.339 7.233 9.048 -0.1150 0.4771 -0.1243 43200TIP3 H286175 11.232 7.151 8.979 -0.5304 0.6267 0.3386 43201TIP3 OH286176 6.962 1.163 0.526 -0.5000 -0.4557 0.4749 43201TIP3 H186177 6.893 1.097 0.520 -1.6375 0.6492 0.8483 43201TIP3 H286178 6.939 1.227 0.458 1.9770 -1.6085 -1.6311 43202TIP3 OH286179 6.844 0.465 4.426 0.1280 -0.0575 0.1268 43202TIP3 H186180 6.804 0.400 4.367 1.0932 1.4967 -2.4293 43202TIP3 H286181 6.857 0.418 4.508 -2.7355 -1.9241 -0.3367 43203TIP3 OH286182 10.353 7.501 3.695 0.2692 -0.5583 0.6059 43203TIP3 H186183 10.301 7.481 3.617 -0.7523 -0.1864 1.1811 43203TIP3 H286184 10.365 7.596 3.692 -1.4190 -0.2725 1.8899 43204TIP3 OH286185 8.085 5.153 2.690 0.5396 -0.4699 0.2824 43204TIP3 H186186 8.052 5.138 2.601 -2.3640 2.0615 0.7879 43204TIP3 H286187 8.180 5.159 2.679 0.5704 -2.9753 -2.1291 43205TIP3 OH286188 7.595 5.189 11.101 0.1072 -0.1359 0.4034 43205TIP3 H186189 7.684 5.158 11.119 0.8877 1.2636 -0.8295 43205TIP3 H286190 7.554 5.118 11.053 1.2198 -0.0520 -0.7040 43206TIP3 OH286191 11.191 3.122 0.564 -0.2502 0.6446 -0.0959 43206TIP3 H186192 11.244 3.046 0.587 -1.6153 0.1000 1.4577 43206TIP3 H286193 11.105 3.086 0.543 -1.2436 1.7919 1.7280 43207TIP3 OH286194 0.737 5.314 10.464 -0.0335 -0.0738 -0.2044 43207TIP3 H186195 0.794 5.238 10.450 1.0057 0.1936 2.1313 43207TIP3 H286196 0.790 5.374 10.516 -1.3930 1.5989 -0.6703 43208TIP3 OH286197 7.405 4.541 3.638 0.1152 -0.2013 -0.3871 43208TIP3 H186198 7.470 4.474 3.616 0.3049 0.2541 -1.2559 43208TIP3 H286199 7.456 4.615 3.669 -0.0928 -0.4163 0.5038 43209TIP3 OH286200 0.495 7.752 8.638 0.5604 0.5797 -0.3366 43209TIP3 H186201 0.459 7.838 8.660 -1.8592 -0.4518 0.0281 43209TIP3 H286202 0.556 7.770 8.566 0.9824 2.7110 0.4544 43210TIP3 OH286203 0.036 3.087 2.101 0.0030 -0.7100 -0.6732 43210TIP3 H186204 0.118 3.077 2.052 0.0737 -0.0270 -0.6920 43210TIP3 H286205 0.031 3.007 2.153 1.7562 0.1478 0.9264 43211TIP3 OH286206 0.560 2.679 3.632 -0.6639 -0.0397 0.4402 43211TIP3 H186207 0.468 2.704 3.624 -1.2612 -1.5442 1.9766 43211TIP3 H286208 0.603 2.758 3.666 -1.3656 0.6573 -0.2254 43212TIP3 OH286209 3.756 0.169 12.650 -0.2061 -0.2903 0.5806 43212TIP3 H186210 3.680 0.227 12.660 -1.1403 -1.4227 0.2748 43212TIP3 H286211 3.828 0.228 12.630 -1.0797 0.7902 0.5093 43213TIP3 OH286212 2.363 4.959 12.231 -0.0058 0.0941 -1.0558 43213TIP3 H186213 2.342 5.012 12.308 2.2417 0.6653 -0.7691 43213TIP3 H286214 2.326 5.008 12.157 -0.6450 0.4347 -0.5212 43214TIP3 OH286215 9.448 9.597 2.272 -0.1126 0.4707 -0.0742 43214TIP3 H186216 9.423 9.687 2.249 0.7002 0.7955 0.2612 43214TIP3 H286217 9.474 9.558 2.190 2.8926 1.6603 0.2017 43215TIP3 OH286218 7.174 6.008 9.858 -0.4892 -0.4385 -0.0230 43215TIP3 H186219 7.142 6.091 9.823 1.6798 0.3725 -0.2576 43215TIP3 H286220 7.267 6.008 9.837 0.0234 -1.9176 1.9504 43216TIP3 OH286221 9.783 6.193 0.600 -0.2996 -0.1188 0.0187 43216TIP3 H186222 9.752 6.282 0.615 0.9589 0.2411 0.6168 43216TIP3 H286223 9.852 6.180 0.665 0.4116 -1.0805 -0.8980 43217TIP3 OH286224 5.114 2.193 11.125 0.1830 0.2353 -0.2051 43217TIP3 H186225 5.134 2.113 11.174 -0.1486 0.4560 0.3027 43217TIP3 H286226 5.130 2.170 11.033 0.3543 -0.3287 -0.0373 43218TIP3 OH286227 5.042 1.731 4.268 0.2595 -0.0227 0.0755 43218TIP3 H186228 4.981 1.730 4.342 -1.1693 -1.3230 -1.0613 43218TIP3 H286229 5.124 1.696 4.304 -0.1200 0.2152 1.2377 43219TIP3 OH286230 8.633 11.525 4.376 0.1871 0.3201 -0.2085 43219TIP3 H186231 8.592 11.460 4.434 1.6831 0.6035 1.2494 43219TIP3 H286232 8.583 11.605 4.390 0.4929 0.3676 0.6789 43220TIP3 OH286233 4.626 9.282 9.902 -0.0311 -0.3638 0.1348 43220TIP3 H186234 4.623 9.312 9.993 1.5881 -0.4799 0.2598 43220TIP3 H286235 4.718 9.291 9.877 -0.6464 1.0594 -1.9716 43221TIP3 OH286236 10.190 2.664 11.964 -0.2109 0.2390 -0.7469 43221TIP3 H186237 10.172 2.674 12.058 -0.4446 1.3385 -0.9007 43221TIP3 H286238 10.148 2.580 11.941 1.4063 -0.9746 0.4840 43222TIP3 OH286239 1.999 11.293 12.996 -0.3701 -0.0583 0.5520 43222TIP3 H186240 1.942 11.340 13.058 0.9895 0.4633 1.4659 43222TIP3 H286241 1.953 11.211 12.979 -1.2916 0.2414 1.4316 43223TIP3 OH286242 0.500 3.743 11.876 0.6326 -0.0616 -0.3758 43223TIP3 H186243 0.482 3.700 11.792 -0.4740 2.0395 -1.3140 43223TIP3 H286244 0.582 3.789 11.862 0.9106 -0.4300 0.0205 43224TIP3 OH286245 4.348 3.777 4.262 0.6576 0.1723 0.0066 43224TIP3 H186246 4.293 3.708 4.300 1.9357 -1.6007 -1.1624 43224TIP3 H286247 4.306 3.797 4.178 -0.4333 1.8256 0.8974 43225TIP3 OH286248 5.741 5.829 9.446 0.0538 0.3246 0.7578 43225TIP3 H186249 5.697 5.745 9.458 -2.1356 1.3218 0.3768 43225TIP3 H286250 5.682 5.879 9.389 0.8705 2.3857 1.6095 43226TIP3 OH286251 4.574 0.623 2.581 -0.0627 -0.2514 -0.5167 43226TIP3 H186252 4.527 0.699 2.546 -0.7107 -0.9562 -1.2589 43226TIP3 H286253 4.636 0.659 2.644 -0.9051 0.8135 -0.2651 43227TIP3 OH286254 11.151 9.182 2.802 0.1371 -0.4540 0.2961 43227TIP3 H186255 11.167 9.252 2.866 0.7316 -0.0834 -0.2515 43227TIP3 H286256 11.156 9.225 2.717 -4.9683 0.0460 -0.0703 43228TIP3 OH286257 11.439 1.911 4.325 -0.1806 -0.1942 0.0118 43228TIP3 H186258 11.443 1.889 4.418 -0.5795 2.1032 0.6251 43228TIP3 H286259 11.359 1.962 4.315 -1.2173 -2.0379 -2.0214 43229TIP3 OH286260 7.002 0.622 0.235 -0.2322 -0.0404 -0.5113 43229TIP3 H186261 7.032 0.650 0.149 0.5497 3.0076 0.6503 43229TIP3 H286262 7.067 0.557 0.264 1.2280 1.1632 -0.9938 43230TIP3 OH286263 7.063 7.650 3.510 -0.7638 -0.3427 0.3202 43230TIP3 H186264 7.139 7.612 3.554 0.1656 1.4544 0.3482 43230TIP3 H286265 7.039 7.725 3.565 -2.5692 -0.8611 0.2988 43231TIP3 OH286266 11.703 7.686 13.071 -0.1092 -0.1013 0.3471 43231TIP3 H186267 11.770 7.620 13.093 -0.2414 -0.8318 -1.2865 43231TIP3 H286268 11.662 7.706 13.155 1.0325 -0.8817 1.1429 43232TIP3 OH286269 8.845 6.987 1.245 -0.4874 0.2971 0.3153 43232TIP3 H186270 8.776 7.008 1.182 0.1830 -0.7816 -0.8141 43232TIP3 H286271 8.926 6.994 1.196 0.1541 0.4923 1.3584 43233TIP3 OH286272 2.707 7.082 3.805 -0.0201 0.9999 0.8211 43233TIP3 H186273 2.707 7.176 3.783 0.3267 0.9180 0.4434 43233TIP3 H286274 2.670 7.040 3.728 -0.3525 0.8416 1.0687 43234TIP3 OH286275 4.856 3.474 4.951 0.4288 -0.0036 -0.3894 43234TIP3 H186276 4.787 3.431 5.001 1.0973 -0.3285 0.2669 43234TIP3 H286277 4.918 3.505 5.017 0.0975 1.7463 -0.8683 43235TIP3 OH286278 0.132 3.215 12.660 0.2496 -0.7357 0.3338 43235TIP3 H186279 0.150 3.309 12.653 -0.9665 -0.5244 -0.1778 43235TIP3 H286280 0.055 3.210 12.715 0.0982 -1.4150 0.0632 43236TIP3 OH286281 7.710 9.606 3.583 0.8061 0.0148 -0.5030 43236TIP3 H186282 7.687 9.538 3.646 0.9595 -0.0286 -0.4953 43236TIP3 H286283 7.626 9.647 3.561 0.5537 -0.9046 -1.3461 43237TIP3 OH286284 2.350 4.602 2.422 -0.0106 0.3617 0.0826 43237TIP3 H186285 2.261 4.635 2.439 -0.3993 -0.5753 -0.0727 43237TIP3 H286286 2.352 4.586 2.328 -0.3619 -1.4803 0.3448 43238TIP3 OH286287 4.578 10.278 12.130 -0.1312 -0.0890 -0.3301 43238TIP3 H186288 4.525 10.199 12.146 -1.8477 1.0274 -0.2001 43238TIP3 H286289 4.651 10.247 12.076 -1.5546 -1.5374 -1.5458 43239TIP3 OH286290 1.120 6.953 11.084 0.8894 0.7735 0.6437 43239TIP3 H186291 1.182 7.022 11.062 -0.2949 0.5147 -5.1514 43239TIP3 H286292 1.034 6.995 11.081 0.3605 -0.2572 0.7106 43240TIP3 OH286293 4.582 9.096 11.192 -0.2635 0.1676 0.1423 43240TIP3 H186294 4.656 9.043 11.219 -0.6195 0.1949 1.2060 43240TIP3 H286295 4.541 9.125 11.274 -1.2448 0.4356 -0.4214 43241TIP3 OH286296 7.558 2.968 4.760 -0.0444 0.2051 0.5729 43241TIP3 H186297 7.468 2.939 4.775 1.0426 -2.3432 3.1273 43241TIP3 H286298 7.598 2.896 4.711 0.3407 1.9450 -1.8316 43242TIP3 OH286299 10.293 4.641 9.567 -0.3532 -0.4472 -0.6577 43242TIP3 H186300 10.278 4.617 9.476 -1.0174 0.5409 -0.8347 43242TIP3 H286301 10.298 4.737 9.565 -0.3306 -0.4220 0.3323 43243TIP3 OH286302 2.349 10.968 10.212 0.2237 0.8576 0.3191 43243TIP3 H186303 2.266 11.004 10.242 -0.0500 1.8935 -1.5709 43243TIP3 H286304 2.414 11.004 10.272 -0.5744 0.6208 1.3625 43244TIP3 OH286305 2.789 3.085 0.983 0.4050 0.8890 0.0777 43244TIP3 H186306 2.789 3.128 0.897 -1.0052 -0.6119 -0.7153 43244TIP3 H286307 2.697 3.082 1.009 0.3039 -2.1269 -0.2229 43245TIP3 OH286308 7.130 2.953 0.867 -0.0419 0.6540 0.8299 43245TIP3 H186309 7.164 2.891 0.932 0.7558 -1.5089 -1.4564 43245TIP3 H286310 7.035 2.949 0.877 0.0173 -0.6520 1.0396 43246TIP3 OH286311 8.640 4.047 9.423 -0.0350 -0.1669 0.2231 43246TIP3 H186312 8.628 4.131 9.380 -1.0436 0.6524 2.0254 43246TIP3 H286313 8.730 4.048 9.456 0.3637 -0.3384 -0.8154 43247TIP3 OH286314 10.539 10.146 2.523 0.4140 0.1977 -0.3711 43247TIP3 H186315 10.477 10.074 2.535 -0.7224 1.2642 0.3617 43247TIP3 H286316 10.604 10.134 2.593 0.7036 -0.5683 -0.7593 43248TIP3 OH286317 8.158 8.206 11.600 0.0073 -0.1159 -0.2760 43248TIP3 H186318 8.243 8.217 11.641 -1.2645 0.7052 2.4101 43248TIP3 H286319 8.169 8.132 11.539 1.7451 -2.6075 2.7805 43249TIP3 OH286320 3.448 10.524 12.621 -0.1161 0.4611 0.0658 43249TIP3 H186321 3.354 10.538 12.630 -0.0265 1.3450 -0.2908 43249TIP3 H286322 3.479 10.509 12.710 -0.8518 -1.6600 0.0169 43250TIP3 OH286323 10.292 9.523 3.813 0.4684 -0.0192 -0.0188 43250TIP3 H186324 10.291 9.523 3.909 -1.5677 1.1388 0.0271 43250TIP3 H286325 10.204 9.494 3.789 0.5163 0.9817 -1.4976 43251TIP3 OH286326 6.940 5.923 4.293 0.9889 -0.2599 0.3401 43251TIP3 H186327 6.906 5.845 4.336 0.0331 -0.5869 -0.9185 43251TIP3 H286328 6.945 5.989 4.362 0.5076 -1.0452 1.1419 43252TIP3 OH286329 3.888 3.364 1.581 0.6047 -0.0369 0.1167 43252TIP3 H186330 3.876 3.459 1.571 -0.8769 -0.1830 0.2878 43252TIP3 H286331 3.806 3.326 1.549 0.6785 -1.1899 1.2240 43253TIP3 OH286332 2.040 0.425 2.677 0.1355 0.1279 -0.8886 43253TIP3 H186333 1.952 0.425 2.713 0.4640 2.0676 0.0949 43253TIP3 H286334 2.039 0.495 2.611 1.5337 2.0860 1.0000 43254TIP3 OH286335 6.857 7.232 2.075 0.3670 0.0510 0.1219 43254TIP3 H186336 6.858 7.286 2.154 -1.4731 -3.1345 2.6088 43254TIP3 H286337 6.819 7.288 2.007 -0.6662 2.1032 2.2470 43255TIP3 OH286338 8.644 0.948 10.552 0.5329 -0.0920 0.5186 43255TIP3 H186339 8.585 0.964 10.478 0.8623 -0.3507 0.1953 43255TIP3 H286340 8.713 1.013 10.542 1.2891 -0.9639 -0.1723 43256TIP3 OH286341 2.448 11.757 1.350 -0.1526 -0.2276 0.5445 43256TIP3 H186342 2.395 11.680 1.371 -0.4417 -0.3958 -0.7001 43256TIP3 H286343 2.537 11.732 1.374 0.3314 -2.2383 -2.7000 43257TIP3 OH286344 3.768 2.041 10.393 0.6421 -0.0814 -0.6020 43257TIP3 H186345 3.851 2.087 10.395 0.2738 0.6091 -0.9739 43257TIP3 H286346 3.773 1.979 10.466 -0.0607 2.7074 2.0367 43258TIP3 OH286347 8.117 10.973 10.680 -0.3189 -0.0241 0.7338 43258TIP3 H186348 8.032 10.969 10.637 -0.9479 -0.3009 1.9665 43258TIP3 H286349 8.098 10.958 10.773 0.9640 0.8386 1.1578 43259TIP3 OH286350 3.282 6.315 12.067 -0.3154 -0.1844 0.1055 43259TIP3 H186351 3.313 6.388 12.014 -1.2893 -0.8503 -1.4635 43259TIP3 H286352 3.305 6.338 12.157 -3.8339 3.8740 0.3050 43260TIP3 OH286353 8.041 6.154 4.283 -0.2073 -0.1582 -0.3400 43260TIP3 H186354 8.087 6.120 4.360 -2.0622 -0.1397 0.8299 43260TIP3 H286355 7.955 6.112 4.286 -0.3262 -0.1226 -2.4054 43261TIP3 OH286356 3.743 2.553 8.106 -0.5257 0.2841 0.2428 43261TIP3 H186357 3.666 2.500 8.086 0.4730 -0.2215 -2.7048 43261TIP3 H286358 3.808 2.491 8.139 -0.2015 0.0912 -0.7480 43262TIP3 OH286359 10.105 6.615 9.248 0.4066 0.3325 -0.2213 43262TIP3 H186360 10.138 6.703 9.262 1.1166 0.4139 -2.0838 43262TIP3 H286361 10.013 6.619 9.272 0.8372 1.1048 1.3849 43263TIP3 OH286362 1.890 10.680 3.387 -0.5452 0.0613 -0.5654 43263TIP3 H186363 1.799 10.689 3.359 -0.3728 -0.1102 -1.1965 43263TIP3 H286364 1.940 10.687 3.306 -0.0967 -1.6851 -0.4770 43264TIP3 OH286365 0.588 5.265 11.082 -0.3502 0.3073 -0.6047 43264TIP3 H186366 0.532 5.252 11.006 -0.5323 -0.5857 -0.3318 43264TIP3 H286367 0.599 5.360 11.088 -0.9421 0.4300 -1.2979 43265TIP3 OH286368 6.850 10.467 9.739 -0.3303 -0.0052 0.0218 43265TIP3 H186369 6.907 10.536 9.703 0.0626 -0.0133 0.6182 43265TIP3 H286370 6.831 10.495 9.828 -0.1288 -0.6920 0.2874 43266TIP3 OH286371 0.866 8.837 1.395 0.3640 0.7645 -0.4683 43266TIP3 H186372 0.887 8.749 1.424 0.5707 0.4869 -1.4037 43266TIP3 H286373 0.848 8.886 1.475 -1.3231 -0.5154 -0.0228 43267TIP3 OH286374 9.567 4.279 1.233 0.5971 -0.0008 0.3761 43267TIP3 H186375 9.580 4.277 1.328 -1.2298 2.3452 0.7830 43267TIP3 H286376 9.551 4.188 1.209 0.6970 -0.5955 2.3972 43268TIP3 OH286377 2.613 1.894 11.090 -0.1006 -0.5117 -0.4449 43268TIP3 H186378 2.584 1.850 11.010 0.3673 -0.2388 -0.7755 43268TIP3 H286379 2.688 1.843 11.120 -0.0298 -0.3865 -0.4050 43269TIP3 OH286380 5.077 9.196 2.453 -0.2231 -0.4635 -0.2039 43269TIP3 H186381 5.043 9.152 2.530 0.3909 -1.3203 -0.3965 43269TIP3 H286382 5.057 9.136 2.381 0.9317 -0.6090 -0.4262 43270TIP3 OH286383 10.966 0.555 10.144 -0.3659 -0.8976 -0.0039 43270TIP3 H186384 11.010 0.525 10.223 -2.7540 -0.2296 1.6988 43270TIP3 H286385 11.011 0.637 10.122 0.1216 -0.9247 0.8454 43271TIP3 OH286386 10.695 8.852 9.271 -0.6877 -0.7233 -0.0021 43271TIP3 H186387 10.719 8.849 9.364 1.9024 -0.7992 -0.5848 43271TIP3 H286388 10.685 8.760 9.246 1.4022 -0.8980 -0.3707 43272TIP3 OH286389 0.727 6.066 12.146 -0.7143 -0.0646 -0.2269 43272TIP3 H186390 0.670 6.002 12.189 -0.1641 -0.6784 -0.3879 43272TIP3 H286391 0.696 6.151 12.176 0.7398 -0.4828 2.8234 43273TIP3 OH286392 10.933 4.103 11.113 -0.4126 0.0676 0.0488 43273TIP3 H186393 10.886 4.092 11.196 -1.5924 0.1807 -0.5889 43273TIP3 H286394 10.981 4.185 11.124 -2.8260 1.6657 -0.3759 43274TIP3 OH286395 10.831 10.868 11.974 0.4682 1.0668 -0.0520 43274TIP3 H186396 10.823 10.944 11.917 -2.3013 1.3973 0.6401 43274TIP3 H286397 10.853 10.796 11.915 -0.8177 1.6815 -1.3309 43275TIP3 OH286398 7.203 11.446 10.409 0.1618 0.4896 -0.6904 43275TIP3 H186399 7.243 11.492 10.483 1.9601 -0.0593 -1.2505 43275TIP3 H286400 7.125 11.496 10.388 -0.7951 0.2588 2.0064 43276TIP3 OH286401 7.334 10.732 12.316 0.1122 0.1549 -0.3263 43276TIP3 H186402 7.355 10.654 12.264 -0.0764 0.2812 -0.5909 43276TIP3 H286403 7.413 10.787 12.308 -0.2163 0.5280 -1.1381 43277TIP3 OH286404 0.841 1.318 12.870 0.0695 -0.7598 0.4781 43277TIP3 H186405 0.930 1.282 12.864 0.9866 1.4061 0.4280 43277TIP3 H286406 0.801 1.270 12.942 1.1505 -1.9981 0.2962 43278TIP3 OH286407 9.571 0.101 10.747 -0.6753 -0.2814 0.3765 43278TIP3 H186408 9.502 0.167 10.754 1.3176 1.7463 3.9646 43278TIP3 H286409 9.636 0.141 10.688 -0.4117 0.0517 0.8850 43279TIP3 OH286410 0.061 5.583 0.634 -0.1112 -0.2948 0.2705 43279TIP3 H186411 0.013 5.547 0.708 1.7220 -1.4171 0.9892 43279TIP3 H286412 0.031 5.530 0.559 -1.3415 0.2754 0.3454 43280TIP3 OH286413 1.402 1.182 1.498 0.6583 -0.7248 0.0291 43280TIP3 H186414 1.328 1.210 1.552 -0.6446 0.6730 -2.3203 43280TIP3 H286415 1.477 1.228 1.535 -0.0134 -0.4265 1.0866 43281TIP3 OH286416 3.820 11.324 13.024 0.1846 -0.1324 0.7678 43281TIP3 H186417 3.852 11.369 12.945 -1.5235 0.4207 0.3476 43281TIP3 H286418 3.862 11.238 13.020 0.9484 0.2541 -0.1809 43282TIP3 OH286419 4.145 3.575 12.056 0.2511 1.1975 -0.0823 43282TIP3 H186420 4.139 3.647 11.993 -0.2445 0.1071 -1.3257 43282TIP3 H286421 4.092 3.505 12.018 0.1670 0.3959 1.4241 43283TIP3 OH286422 10.721 8.530 12.529 -0.2790 0.0142 -0.3295 43283TIP3 H186423 10.781 8.590 12.572 -0.2183 -0.3244 0.0667 43283TIP3 H286424 10.715 8.561 12.439 0.8897 -0.2499 -0.5098 43284TIP3 OH286425 2.361 3.313 0.376 0.0836 -0.0629 0.5438 43284TIP3 H186426 2.398 3.393 0.341 1.0331 -0.6489 0.1850 43284TIP3 H286427 2.296 3.285 0.311 1.4067 -0.8201 -0.5005 43285TIP3 OH286428 6.209 9.995 9.660 0.6383 -0.1394 -0.3546 43285TIP3 H186429 6.298 10.029 9.654 -0.1985 2.1586 -0.6108 43285TIP3 H286430 6.162 10.059 9.713 -1.2323 -0.5096 -1.4730 43286TIP3 OH286431 0.559 6.970 10.037 0.1661 0.9183 -0.0130 43286TIP3 H186432 0.586 6.896 9.983 -0.1310 -0.0532 1.1183 43286TIP3 H286433 0.493 6.933 10.096 0.2158 2.0213 0.7552 43287TIP3 OH286434 5.020 9.904 2.026 -0.4623 0.0761 0.2426 43287TIP3 H186435 5.021 9.863 1.940 -1.1322 -0.8911 0.6647 43287TIP3 H286436 5.042 9.832 2.086 -0.5259 0.6138 0.9181 43288TIP3 OH286437 0.138 4.406 10.553 -0.1484 -0.3267 0.1372 43288TIP3 H186438 0.176 4.322 10.576 -1.0625 -0.6232 0.5872 43288TIP3 H286439 0.162 4.419 10.461 2.0003 0.0402 0.6901 43289TIP3 OH286440 4.024 7.651 3.834 0.2806 0.3007 0.6916 43289TIP3 H186441 3.960 7.684 3.772 0.2665 1.5246 1.3377 43289TIP3 H286442 4.109 7.671 3.795 0.2791 -0.0148 0.5185 43290TIP3 OH286443 9.049 0.671 2.494 0.1404 0.0367 0.0256 43290TIP3 H186444 9.094 0.623 2.564 1.3629 0.1935 -0.6250 43290TIP3 H286445 8.958 0.676 2.523 -0.4798 -4.0265 -0.5390 43291TIP3 OH286446 4.483 0.727 12.046 0.0823 -0.5640 0.0836 43291TIP3 H186447 4.426 0.766 11.980 -1.4688 0.1039 1.7294 43291TIP3 H286448 4.452 0.637 12.055 -0.6316 -0.2581 0.8367 43292TIP3 OH286449 3.501 2.189 9.290 -0.4114 -0.1896 0.0913 43292TIP3 H186450 3.531 2.279 9.277 0.2328 -0.4178 -0.0471 43292TIP3 H286451 3.569 2.149 9.344 0.1905 -1.0793 -1.2758 43293TIP3 OH286452 8.315 10.987 9.170 0.0706 0.1627 0.2837 43293TIP3 H186453 8.229 10.956 9.198 -0.3525 0.5973 -0.5047 43293TIP3 H286454 8.313 10.981 9.075 1.4664 -1.2386 0.3065 43294TIP3 OH286455 5.585 9.545 12.840 -0.9260 -0.5405 -0.3950 43294TIP3 H186456 5.545 9.510 12.920 1.3282 1.1983 1.6486 43294TIP3 H286457 5.512 9.584 12.792 -2.3488 -1.6646 0.7453 43295TIP3 OH286458 4.148 7.111 11.438 -0.4387 -0.2683 0.2712 43295TIP3 H186459 4.179 7.179 11.498 1.4873 1.6124 -2.6278 43295TIP3 H286460 4.207 7.037 11.453 -0.0890 0.1028 0.7871 43296TIP3 OH286461 6.696 4.163 9.175 0.6767 0.1023 -0.3951 43296TIP3 H186462 6.713 4.176 9.082 1.3076 1.1357 -0.1585 43296TIP3 H286463 6.650 4.243 9.202 -0.3756 -0.6038 -0.0121 43297TIP3 OH286464 8.638 8.752 12.258 -0.9964 0.3218 0.8016 43297TIP3 H186465 8.728 8.784 12.262 -1.2975 1.1811 3.6795 43297TIP3 H286466 8.645 8.662 12.227 0.9769 0.0673 1.8241 43298TIP3 OH286467 5.419 2.960 12.416 -0.0660 0.0369 0.2375 43298TIP3 H186468 5.434 3.049 12.384 0.3442 -0.2053 -0.2577 43298TIP3 H286469 5.335 2.965 12.462 -0.1440 0.6295 0.0438 43299TIP3 OH286470 6.921 10.358 4.405 -0.1431 -0.1285 0.2264 43299TIP3 H186471 6.860 10.345 4.332 2.3346 3.8754 -2.9770 43299TIP3 H286472 6.869 10.405 4.471 -1.1744 1.2906 -1.4933 43300TIP3 OH286473 0.069 7.974 10.684 0.2796 0.1508 0.2592 43300TIP3 H186474 0.066 7.973 10.779 -0.4981 -0.1663 0.2421 43300TIP3 H286475 -0.010 7.926 10.657 -0.2761 1.4689 -0.5544 43301TIP3 OH286476 10.388 0.213 2.274 -0.0051 0.5201 -0.0475 43301TIP3 H186477 10.454 0.192 2.340 0.4695 -0.5161 -0.8268 43301TIP3 H286478 10.313 0.245 2.324 0.6323 0.5235 0.9305 43302TIP3 OH286479 8.174 9.943 11.843 -0.2122 0.1324 0.0423 43302TIP3 H186480 8.173 9.848 11.835 1.4013 -0.1135 1.9233 43302TIP3 H286481 8.266 9.967 11.829 -0.5055 1.3483 0.0700 43303TIP3 OH286482 11.029 1.444 0.634 -0.3236 -0.2077 0.2565 43303TIP3 H186483 10.979 1.427 0.554 1.3014 0.7008 -1.0131 43303TIP3 H286484 11.016 1.537 0.651 0.2966 -0.1357 0.3555 43304TIP3 OH286485 6.541 10.526 10.821 0.0459 -0.2578 -0.5381 43304TIP3 H186486 6.580 10.612 10.803 -0.4906 0.4563 1.4149 43304TIP3 H286487 6.447 10.543 10.820 -0.0373 -0.4759 1.2744 43305TIP3 OH286488 2.850 5.354 9.245 0.2781 -0.1306 -0.3450 43305TIP3 H186489 2.855 5.373 9.151 -0.7768 -0.3458 -0.4581 43305TIP3 H286490 2.834 5.439 9.286 0.7848 -0.0298 -0.3529 43306TIP3 OH286491 9.054 6.732 11.399 0.0292 -0.0264 -0.0225 43306TIP3 H186492 9.140 6.743 11.440 0.7611 -0.2570 -1.4266 43306TIP3 H286493 9.020 6.821 11.390 -0.5043 -0.0269 1.7802 43307TIP3 OH286494 5.179 4.268 9.521 -0.1533 -0.4367 -0.1326 43307TIP3 H186495 5.195 4.174 9.530 0.0970 -0.2638 1.7006 43307TIP3 H286496 5.109 4.286 9.584 0.5908 0.7783 0.3943 43308TIP3 OH286497 11.136 1.872 10.991 0.2416 -0.3876 -0.0498 43308TIP3 H186498 11.061 1.832 10.947 -0.8826 0.6706 0.8628 43308TIP3 H286499 11.174 1.930 10.925 -0.6120 0.1540 -0.0816 43309TIP3 OH286500 10.676 11.437 4.408 0.2640 0.0116 -0.1128 43309TIP3 H186501 10.667 11.361 4.465 0.5588 0.5182 0.6221 43309TIP3 H286502 10.586 11.460 4.384 0.2229 -1.6370 -1.8312 43310TIP3 OH286503 8.727 9.350 0.162 -0.0967 0.9221 0.0237 43310TIP3 H186504 8.682 9.379 0.084 -0.4725 1.4565 0.4312 43310TIP3 H286505 8.818 9.379 0.150 0.0193 0.3577 -0.5295 43311TIP3 OH286506 7.479 2.318 8.704 -0.0098 0.2173 0.2524 43311TIP3 H186507 7.425 2.340 8.780 -1.8896 0.8159 -1.1871 43311TIP3 H286508 7.430 2.250 8.658 1.2313 -0.3384 -0.2820 43312TIP3 OH286509 8.601 10.652 3.007 -0.1203 -0.0840 0.7787 43312TIP3 H186510 8.516 10.692 2.993 -0.0919 -0.5725 -0.9891 43312TIP3 H286511 8.584 10.580 3.068 -0.7565 0.5120 1.3124 43313TIP3 OH286512 0.416 7.801 10.400 -0.2102 -0.4145 -0.7173 43313TIP3 H186513 0.437 7.754 10.320 -0.2604 -0.2806 -0.8085 43313TIP3 H286514 0.462 7.753 10.469 -0.5295 -0.7914 -0.7648 43314TIP3 OH286515 8.234 5.339 1.971 -0.7447 -0.1661 0.4221 43314TIP3 H186516 8.260 5.340 1.879 0.5788 0.2007 0.7815 43314TIP3 H286517 8.297 5.280 2.013 -0.0629 1.2428 1.4362 43315TIP3 OH286518 5.279 7.636 9.123 0.5782 0.1244 0.2202 43315TIP3 H186519 5.262 7.677 9.039 1.5657 -1.0307 -0.5891 43315TIP3 H286520 5.373 7.651 9.138 0.1503 1.5505 1.8401 43316TIP3 OH286521 0.307 8.028 10.077 -0.2608 0.4664 -0.0562 43316TIP3 H186522 0.320 7.945 10.122 -0.2925 0.1508 -0.6214 43316TIP3 H286523 0.396 8.059 10.058 -0.2401 0.7429 0.4740 43317TIP3 OH286524 3.224 6.351 4.901 0.2618 0.1312 -0.8370 43317TIP3 H186525 3.215 6.293 4.825 2.0594 -1.6454 0.1847 43317TIP3 H286526 3.150 6.327 4.957 -0.2482 0.4089 -1.3802 43318TIP3 OH286527 2.629 1.723 2.181 0.0002 -0.1608 -0.8551 43318TIP3 H186528 2.564 1.792 2.194 0.7374 0.2390 1.1328 43318TIP3 H286529 2.636 1.714 2.086 -1.8098 0.8577 -1.1350 43319TIP3 OH286530 7.543 10.860 3.840 -0.3833 -0.0940 -0.0204 43319TIP3 H186531 7.478 10.872 3.909 0.3289 1.9369 0.3725 43319TIP3 H286532 7.495 10.819 3.768 -1.3704 -1.3283 1.2777 43320TIP3 OH286533 4.236 5.894 1.994 -0.2705 -0.0809 -0.4562 43320TIP3 H186534 4.254 5.965 2.055 1.7082 -1.3950 0.5864 43320TIP3 H286535 4.281 5.920 1.913 -1.0731 0.6523 -0.6833 43321TIP3 OH286536 4.025 9.061 0.323 0.2426 -0.7679 -0.1040 43321TIP3 H186537 3.993 9.002 0.256 -0.6983 -0.8661 0.4056 43321TIP3 H286538 3.946 9.092 0.367 0.6876 1.0943 -0.5367 43322TIP3 OH286539 4.211 7.130 8.387 0.2773 -0.4276 -0.7568 43322TIP3 H186540 4.228 7.188 8.462 0.3251 -0.6276 -0.6139 43322TIP3 H286541 4.132 7.167 8.346 -0.6518 -1.1804 0.2727 43323TIP3 OH286542 2.171 7.909 10.838 -0.5861 -0.1644 -0.0204 43323TIP3 H186543 2.242 7.914 10.902 -2.1642 1.2446 1.7535 43323TIP3 H286544 2.100 7.958 10.878 -2.2128 -0.5899 -2.2087 43324TIP3 OH286545 5.676 7.263 4.164 0.4663 0.4376 -0.1178 43324TIP3 H186546 5.709 7.200 4.228 -1.3181 0.2340 0.6890 43324TIP3 H286547 5.679 7.348 4.210 -0.0695 0.4151 -0.0254 43325TIP3 OH286548 2.552 1.270 3.728 0.3854 0.1412 -0.4134 43325TIP3 H186549 2.510 1.299 3.809 -0.6149 -2.3759 0.0681 43325TIP3 H286550 2.645 1.289 3.740 0.1894 0.1767 1.1670 43326TIP3 OH286551 4.238 0.861 12.718 0.3424 -0.1416 -0.4671 43326TIP3 H186552 4.168 0.833 12.776 1.3332 -0.2463 0.7281 43326TIP3 H286553 4.269 0.943 12.755 0.9558 -0.1772 -0.8743 43327TIP3 OH286554 6.425 8.774 12.767 0.3400 -0.0589 0.7302 43327TIP3 H186555 6.341 8.737 12.740 0.9818 -0.9593 -0.1053 43327TIP3 H286556 6.431 8.857 12.718 -0.4005 0.3967 1.3958 43328TIP3 OH286557 11.449 0.693 8.402 -0.0099 0.0130 -0.4106 43328TIP3 H186558 11.514 0.648 8.348 -1.6149 -0.4604 -2.0433 43328TIP3 H286559 11.444 0.641 8.482 1.8525 0.2779 -0.0707 43329TIP3 OH286560 5.799 9.893 1.060 -0.3187 0.2596 0.4606 43329TIP3 H186561 5.762 9.894 1.149 0.3142 -3.7770 0.9541 43329TIP3 H286562 5.737 9.840 1.009 0.5527 0.5040 -0.9033 43330TIP3 OH286563 6.765 0.101 1.658 -0.0426 -0.2574 -0.1369 43330TIP3 H186564 6.849 0.124 1.619 -0.3697 -0.7676 -1.1639 43330TIP3 H286565 6.777 0.012 1.691 -0.0625 -0.1904 0.0504 43331TIP3 OH286566 4.867 11.623 11.144 0.1365 0.0421 0.1111 43331TIP3 H186567 4.819 11.624 11.062 0.5640 0.6806 -0.1396 43331TIP3 H286568 4.933 11.692 11.134 0.4245 -0.1176 0.8479 43332TIP3 OH286569 7.845 5.204 9.156 0.1495 0.2158 -0.3778 43332TIP3 H186570 7.870 5.257 9.080 1.0515 0.5741 0.1391 43332TIP3 H286571 7.835 5.268 9.227 -2.0875 0.0533 -0.4975 43333TIP3 OH286572 1.102 3.754 11.706 -0.7645 -0.2497 0.6581 43333TIP3 H186573 1.171 3.769 11.641 -0.4514 1.6525 1.3517 43333TIP3 H286574 1.140 3.692 11.768 0.0945 0.2810 0.6812 43334TIP3 OH286575 11.574 2.676 2.990 -0.3140 0.3242 0.4713 43334TIP3 H186576 11.518 2.710 3.060 0.2216 1.0434 0.5574 43334TIP3 H286577 11.520 2.684 2.911 -0.5948 0.3292 0.6612 43335TIP3 OH286578 3.391 0.496 11.260 -0.6622 0.3000 -0.0157 43335TIP3 H186579 3.309 0.528 11.298 -2.1749 -4.1158 1.0353 43335TIP3 H286580 3.363 0.442 11.187 1.6784 1.2799 -1.7765 43336TIP3 OH286581 10.629 11.349 9.278 -0.3140 -0.3781 0.1668 43336TIP3 H186582 10.719 11.366 9.307 -0.0168 -0.8494 -0.4496 43336TIP3 H286583 10.613 11.258 9.303 0.4643 -1.2898 -2.3259 43337TIP3 OH286584 0.668 9.358 10.184 0.5070 0.4826 0.4685 43337TIP3 H186585 0.755 9.325 10.160 0.9333 1.1599 1.0636 43337TIP3 H286586 0.683 9.447 10.215 -0.1108 -0.0613 2.4860 43338TIP3 OH286587 2.233 4.668 4.197 0.8008 0.2435 0.4365 43338TIP3 H186588 2.231 4.722 4.118 0.2335 -1.2251 -0.6009 43338TIP3 H286589 2.234 4.578 4.164 -2.5594 -0.5238 2.0401 43339TIP3 OH286590 7.437 2.238 0.192 -0.9611 0.2432 0.0878 43339TIP3 H186591 7.516 2.235 0.246 -1.1056 -0.2293 0.2779 43339TIP3 H286592 7.469 2.255 0.103 -0.6788 0.4506 0.2302 43340TIP3 OH286593 5.082 2.384 10.745 -0.1698 0.6586 -0.1401 43340TIP3 H186594 5.155 2.409 10.688 -0.6442 1.3614 -0.4628 43340TIP3 H286595 5.098 2.292 10.765 0.2979 0.5408 -0.9730 43341TIP3 OH286596 0.768 1.634 3.990 -0.0188 0.1745 -0.1148 43341TIP3 H186597 0.692 1.610 3.937 -1.0238 2.8176 0.0076 43341TIP3 H286598 0.833 1.664 3.926 0.7444 -1.4697 -0.1660 43342TIP3 OH286599 10.583 4.380 8.910 -0.4634 -0.6631 -0.8476 43342TIP3 H186600 10.612 4.309 8.852 -0.7159 -0.5248 -1.1433 43342TIP3 H286601 10.640 4.454 8.886 -0.1022 -0.8068 -0.4375 43343TIP3 OH286602 3.496 9.033 0.166 -0.3918 0.1672 -0.2314 43343TIP3 H186603 3.458 8.989 0.241 -1.4541 -0.5520 -1.1623 43343TIP3 H286604 3.474 9.126 0.178 -0.1713 0.1305 0.5368 43344TIP3 OH286605 9.772 2.448 3.624 -0.4960 -0.5173 0.0265 43344TIP3 H186606 9.745 2.459 3.715 -0.8186 -1.4444 0.0520 43344TIP3 H286607 9.847 2.507 3.613 0.0788 -1.0250 1.1226 43345TIP3 OH286608 10.522 2.960 10.456 -0.1181 -0.1910 -0.2188 43345TIP3 H186609 10.556 2.889 10.401 -1.1413 0.1219 -1.2889 43345TIP3 H286610 10.591 3.027 10.452 0.7879 -1.0334 0.6803 43346TIP3 OH286611 2.093 8.368 1.347 0.3255 -0.4775 -0.1351 43346TIP3 H186612 2.044 8.344 1.269 0.3976 2.9666 -1.4052 43346TIP3 H286613 2.031 8.358 1.419 -0.8407 -0.3934 -1.1092 43347TIP3 OH286614 9.327 0.708 3.378 -0.2894 0.4942 0.4982 43347TIP3 H186615 9.240 0.670 3.368 -0.2375 0.4566 0.1478 43347TIP3 H286616 9.386 0.632 3.375 -0.2631 0.4903 1.0439 43348TIP3 OH286617 4.823 11.803 2.967 -0.1068 0.6998 -0.8077 43348TIP3 H186618 4.906 11.766 2.939 1.0040 0.7346 2.1279 43348TIP3 H286619 4.800 11.755 3.047 -2.6050 1.1317 -1.1567 43349TIP3 OH286620 0.182 5.555 0.041 -0.1899 0.5437 0.4373 43349TIP3 H186621 0.093 5.581 0.065 -1.0881 0.3305 -2.3491 43349TIP3 H286622 0.234 5.634 0.056 -1.7171 2.1534 -1.9878 43350TIP3 OH286623 9.945 3.347 0.040 -0.5478 -0.6723 0.2999 43350TIP3 H186624 9.902 3.338 0.125 -1.3385 2.1755 0.3080 43350TIP3 H286625 9.922 3.267 -0.007 -2.0754 -1.2592 1.9385 43351TIP3 OH286626 3.938 1.321 1.521 -0.2700 -0.2538 0.1262 43351TIP3 H186627 4.009 1.257 1.519 0.4637 0.5385 0.2067 43351TIP3 H286628 3.960 1.384 1.452 -1.0656 -0.1677 -0.0620 43352TIP3 OH286629 9.959 6.583 11.743 0.3747 -0.2582 0.1566 43352TIP3 H186630 9.996 6.662 11.704 -0.4444 2.1076 3.6706 43352TIP3 H286631 10.033 6.525 11.756 0.8397 -0.7190 -3.5358 43353TIP3 OH286632 0.656 10.915 3.785 -0.0211 -0.1663 -0.2956 43353TIP3 H186633 0.729 10.892 3.728 -0.9596 0.0812 -1.6573 43353TIP3 H286634 0.629 10.832 3.824 1.4616 -0.1475 0.8726 43354TIP3 OH286635 4.190 0.208 8.990 -0.7907 -0.4182 -0.9391 43354TIP3 H186636 4.188 0.266 8.913 -1.4024 -0.3026 -0.8352 43354TIP3 H286637 4.116 0.236 9.043 -0.6874 -0.8603 -0.5609 43355TIP3 OH286638 11.280 7.992 12.707 -0.0639 0.3100 -0.7529 43355TIP3 H186639 11.240 7.984 12.620 -2.3764 -0.3356 0.3048 43355TIP3 H286640 11.222 8.053 12.754 0.0521 -0.7846 0.9021 43356TIP3 OH286641 9.515 4.750 8.387 -0.3553 0.3257 -0.7811 43356TIP3 H186642 9.492 4.840 8.364 -0.2896 0.6976 0.5208 43356TIP3 H286643 9.437 4.715 8.429 0.3086 0.4953 0.6516 43357TIP3 OH286644 7.478 5.246 1.189 0.2451 0.0421 -0.3168 43357TIP3 H186645 7.429 5.311 1.140 1.8802 -0.7860 -3.3110 43357TIP3 H286646 7.419 5.171 1.195 0.1812 -0.0304 -1.5681 43358TIP3 OH286647 2.710 8.635 3.975 0.6255 -0.6429 -0.2213 43358TIP3 H186648 2.728 8.645 4.069 2.5463 1.2234 -0.7073 43358TIP3 H286649 2.650 8.706 3.955 -2.6420 -3.0561 0.1246 43359TIP3 OH286650 9.522 0.063 13.108 0.2877 -0.4993 0.2746 43359TIP3 H186651 9.510 -0.012 13.049 0.0832 0.0423 -0.3829 43359TIP3 H286652 9.434 0.091 13.129 0.3513 -0.8744 1.1034 43360TIP3 OH286653 11.070 1.175 11.268 0.5321 -0.1737 -0.1614 43360TIP3 H186654 11.144 1.195 11.326 -0.3523 0.0217 0.9440 43360TIP3 H286655 10.993 1.204 11.318 -0.5827 -3.2640 0.1069 43361TIP3 OH286656 9.484 8.407 2.435 -0.6466 -0.3421 0.1405 43361TIP3 H186657 9.448 8.424 2.522 -1.5347 1.8734 -0.5833 43361TIP3 H286658 9.453 8.480 2.382 1.4817 -0.5900 -1.5783 43362TIP3 OH286659 10.312 5.079 9.804 0.1641 0.1823 0.4552 43362TIP3 H186660 10.256 5.001 9.799 0.2414 0.1847 -0.9567 43362TIP3 H286661 10.378 5.065 9.735 0.6443 1.1454 0.7033 43363TIP3 OH286662 0.342 10.136 12.733 -0.2946 -0.2639 -0.1880 43363TIP3 H186663 0.400 10.171 12.665 1.2085 -1.5275 0.3980 43363TIP3 H286664 0.304 10.057 12.694 0.0071 -0.5876 0.1675 43364TIP3 OH286665 11.338 1.535 0.963 -0.4755 0.3431 0.0694 43364TIP3 H186666 11.314 1.608 1.021 1.5427 0.6391 0.6324 43364TIP3 H286667 11.341 1.574 0.876 -2.0692 0.2439 -0.0667 43365TIP3 OH286668 6.986 0.143 1.478 0.4918 0.2199 0.4244 43365TIP3 H186669 6.948 0.093 1.406 -0.3093 -0.0404 1.0047 43365TIP3 H286670 7.004 0.230 1.441 -4.0917 1.6670 0.9000 43366TIP3 OH286671 0.798 8.774 4.052 0.1062 -0.3718 -0.2325 43366TIP3 H186672 0.779 8.729 4.134 0.3456 -2.0279 -1.0453 43366TIP3 H286673 0.771 8.713 3.983 0.9935 0.4751 -1.3875 43367TIP3 OH286674 0.774 8.555 10.846 -0.2672 -0.0244 -0.1879 43367TIP3 H186675 0.854 8.527 10.889 -0.1018 -0.3460 -0.7075 43367TIP3 H286676 0.800 8.632 10.795 -0.1114 -0.5734 -0.9605 43368TIP3 OH286677 6.252 5.103 4.126 -0.0236 0.1420 0.0205 43368TIP3 H186678 6.170 5.063 4.155 -0.0209 -0.1226 -0.3357 43368TIP3 H286679 6.321 5.046 4.160 -0.0333 -0.4301 -0.8826 43369TIP3 OH286680 7.841 3.509 2.338 0.3951 0.3059 -0.6236 43369TIP3 H186681 7.825 3.587 2.390 0.7023 1.2897 -1.9421 43369TIP3 H286682 7.874 3.542 2.254 -2.5091 -0.9980 -2.4743 43370TIP3 OH286683 0.084 0.822 12.636 0.0627 -0.1932 0.2264 43370TIP3 H186684 0.174 0.853 12.628 0.5928 -2.1125 -2.4513 43370TIP3 H286685 0.033 0.902 12.647 1.9217 1.0902 0.1263 43371TIP3 OH286686 1.118 0.203 9.020 -0.3958 -0.0554 0.3884 43371TIP3 H186687 1.048 0.157 8.974 1.2442 -1.7485 -0.6012 43371TIP3 H286688 1.136 0.149 9.096 -1.1110 1.1598 1.4476 43372TIP3 OH286689 9.061 3.534 2.392 -0.0269 -0.1762 -0.6051 43372TIP3 H186690 9.056 3.594 2.467 -1.3867 -0.3965 -0.4964 43372TIP3 H286691 9.010 3.577 2.324 0.1725 -0.5581 -1.0002 43373TIP3 OH286692 6.841 2.904 12.814 0.0042 -0.1164 0.2244 43373TIP3 H186693 6.916 2.894 12.873 1.0169 0.8308 -0.8509 43373TIP3 H286694 6.879 2.909 12.727 -1.4473 -1.2824 -0.5303 43374TIP3 OH286695 8.365 6.872 0.785 0.1335 -0.4292 0.1693 43374TIP3 H186696 8.347 6.916 0.869 -0.4108 -0.9120 0.3149 43374TIP3 H286697 8.292 6.898 0.729 -0.3678 -1.3731 0.3534 43375TIP3 OH286698 4.426 3.586 2.409 -0.3085 0.0656 0.3867 43375TIP3 H186699 4.429 3.532 2.330 -0.1404 -0.5572 0.8066 43375TIP3 H286700 4.352 3.645 2.395 1.4625 2.0109 -1.5010 43376TIP3 OH286701 2.920 5.090 11.080 -0.0792 -0.0705 -0.0306 43376TIP3 H186702 2.872 5.109 11.160 -1.4980 1.7736 -1.2514 43376TIP3 H286703 3.012 5.098 11.105 -0.5020 0.9447 1.3138 43377TIP3 OH286704 4.889 10.544 4.923 -0.3324 0.1806 -0.0947 43377TIP3 H186705 4.800 10.539 4.958 -0.8301 0.9732 -1.2179 43377TIP3 H286706 4.935 10.603 4.984 -0.9666 0.8868 -0.2798 43378TIP3 OH286707 10.024 7.531 11.902 0.0832 0.1472 -0.0854 43378TIP3 H186708 10.083 7.578 11.842 -0.7144 -0.4911 -1.4112 43378TIP3 H286709 10.006 7.594 11.972 2.1350 0.4466 0.2500 43379TIP3 OH286710 10.087 7.358 3.930 0.3179 0.0088 0.1865 43379TIP3 H186711 10.014 7.417 3.912 -0.4420 -1.0356 -0.2759 43379TIP3 H286712 10.067 7.279 3.881 2.1714 -0.0314 -0.6110 43380TIP3 OH286713 3.777 6.599 12.361 -0.1524 0.4330 -0.1736 43380TIP3 H186714 3.839 6.658 12.317 1.2433 -0.3823 0.6032 43380TIP3 H286715 3.787 6.516 12.314 -1.8033 0.6550 -0.9969 43381TIP3 OH286716 0.160 9.393 0.954 -0.5277 0.7696 -0.1832 43381TIP3 H186717 0.145 9.486 0.970 -1.0413 0.5141 0.9396 43381TIP3 H286718 0.099 9.349 1.012 0.0511 -0.2807 -0.3460 43382TIP3 OH286719 11.233 0.022 2.711 -0.5078 0.0232 0.0447 43382TIP3 H186720 11.305 -0.038 2.732 -0.9239 -0.1658 1.0002 43382TIP3 H286721 11.180 0.025 2.791 -2.2110 -0.7578 -0.9882 43383TIP3 OH286722 11.744 8.115 9.025 0.7574 0.3660 0.2994 43383TIP3 H186723 11.789 8.107 9.109 2.2747 2.9430 -0.1654 43383TIP3 H286724 11.716 8.206 9.021 -0.2637 0.0243 -1.5299 43384TIP3 OH286725 10.321 3.219 10.726 0.2205 0.4143 0.3909 43384TIP3 H186726 10.331 3.145 10.667 -0.1233 -0.3872 1.3033 43384TIP3 H286727 10.236 3.258 10.702 0.2391 0.2995 0.1397 43385TIP3 OH286728 10.649 6.195 8.751 -0.4868 0.2561 -0.1626 43385TIP3 H186729 10.735 6.224 8.720 -0.2083 -1.6902 -1.3887 43385TIP3 H286730 10.593 6.201 8.674 -1.1487 0.3127 0.3130 43386TIP3 OH286731 3.626 10.739 1.181 0.5842 0.0117 0.2160 43386TIP3 H186732 3.689 10.672 1.207 0.2230 -0.4061 0.0113 43386TIP3 H286733 3.622 10.734 1.086 -0.7073 -0.8386 0.2889 43387TIP3 OH286734 7.674 4.827 8.705 0.1999 0.6882 -0.5259 43387TIP3 H186735 7.585 4.840 8.672 -0.0258 -0.8950 -0.6093 43387TIP3 H286736 7.730 4.851 8.631 -0.2096 0.3371 -0.9588 43388TIP3 OH286737 2.968 6.644 13.152 0.0742 0.2148 0.5738 43388TIP3 H186738 2.998 6.565 13.107 -1.0292 -1.0136 1.8830 43388TIP3 H286739 3.026 6.652 13.228 0.2010 0.6960 0.4325 43389TIP3 OH286740 9.135 1.396 11.841 -0.6180 0.4788 -0.0060 43389TIP3 H186741 9.195 1.323 11.852 -0.0975 1.1685 2.1167 43389TIP3 H286742 9.117 1.398 11.747 2.3468 -0.0053 -0.6825 43390TIP3 OH286743 4.403 1.302 8.395 -0.4655 -0.1486 0.2353 43390TIP3 H186744 4.355 1.385 8.401 3.1308 2.3754 -1.9060 43390TIP3 H286745 4.359 1.255 8.325 -1.4297 0.8070 0.1607 43391TIP3 OH286746 0.649 6.353 0.905 -0.0885 0.0928 -0.1085 43391TIP3 H186747 0.665 6.259 0.910 -0.7921 -0.0625 -0.6578 43391TIP3 H286748 0.554 6.362 0.910 -0.0723 0.7311 -0.7085 43392TIP3 OH286749 9.190 10.727 12.211 -0.3078 -0.0567 -0.2988 43392TIP3 H186750 9.124 10.786 12.173 1.3886 0.4422 -2.6786 43392TIP3 H286751 9.138 10.659 12.255 -2.4321 0.4586 -1.8221 43393TIP3 OH286752 4.353 6.335 2.713 0.2272 -0.4259 -0.2722 43393TIP3 H186753 4.399 6.418 2.721 0.3890 -0.3188 -1.8352 43393TIP3 H286754 4.362 6.313 2.620 0.5407 -2.3920 0.1796 43394TIP3 OH286755 5.663 3.795 4.648 0.6075 -0.7703 -0.6654 43394TIP3 H186756 5.583 3.824 4.605 -0.5702 -1.6198 0.8520 43394TIP3 H286757 5.728 3.862 4.625 -1.3756 1.8444 0.7673 43395TIP3 OH286758 1.069 3.339 3.594 -0.1455 0.8383 -0.3527 43395TIP3 H186759 1.025 3.272 3.543 -0.9731 0.0846 1.2752 43395TIP3 H286760 1.130 3.380 3.533 0.6319 -1.6102 -1.3206 43396TIP3 OH286761 7.232 1.050 9.305 0.0078 -0.1176 0.0405 43396TIP3 H186762 7.252 0.967 9.349 -1.2020 -0.6197 -0.3186 43396TIP3 H286763 7.277 1.043 9.221 2.2393 0.8001 1.0514 43397TIP3 OH286764 6.281 0.160 0.208 0.4421 0.6009 0.0283 43397TIP3 H186765 6.372 0.170 0.235 0.8938 -2.2458 -0.1980 43397TIP3 H286766 6.286 0.132 0.117 -0.6530 0.3226 0.0443 43398TIP3 OH286767 4.833 1.898 10.831 0.1010 -0.0033 -0.0559 43398TIP3 H186768 4.803 1.812 10.800 0.3495 0.0792 -0.5290 43398TIP3 H286769 4.754 1.952 10.832 -0.1388 -0.3525 0.6564 43399TIP3 OH286770 4.969 6.967 10.996 0.0249 0.6431 0.1492 43399TIP3 H186771 4.971 6.986 10.902 0.6208 1.2379 0.2757 43399TIP3 H286772 4.898 6.903 11.005 -1.3243 1.9761 -0.4627 43400TIP3 OH286773 8.499 3.574 9.241 0.1327 -0.2919 0.2310 43400TIP3 H186774 8.481 3.554 9.333 -2.1183 0.6262 0.0562 43400TIP3 H286775 8.539 3.662 9.244 2.6200 -1.3392 0.4443 43401TIP3 OH286776 0.200 8.033 9.782 0.3174 -0.1476 -0.4186 43401TIP3 H186777 0.115 7.998 9.807 0.7731 -1.6645 -0.9078 43401TIP3 H286778 0.245 8.047 9.865 -0.3254 0.4991 -0.1647 43402TIP3 OH286779 9.280 10.813 11.982 0.1191 -0.4048 -0.0553 43402TIP3 H186780 9.308 10.904 11.992 -1.7240 0.2851 -0.7462 43402TIP3 H286781 9.303 10.772 12.065 0.4576 0.8382 0.4929 43403TIP3 OH286782 11.465 5.452 12.035 0.1286 -0.3412 0.1707 43403TIP3 H186783 11.514 5.427 12.114 0.4432 -0.2445 0.0060 43403TIP3 H286784 11.433 5.369 11.999 0.2631 -0.4142 0.2178 43404TIP3 OH286785 9.785 2.108 0.896 0.0007 -0.3112 0.0671 43404TIP3 H186786 9.739 2.025 0.912 1.2672 -0.6210 2.6521 43404TIP3 H286787 9.862 2.083 0.845 -0.7129 -0.3704 -1.0026 43405TIP3 OH286788 10.928 5.729 12.864 -0.4144 -0.5038 0.1927 43405TIP3 H186789 11.003 5.671 12.878 -0.2576 -0.0122 1.4570 43405TIP3 H286790 10.965 5.806 12.821 -0.1829 -0.2597 0.8184 43406TIP3 OH286791 4.875 1.489 0.678 0.6239 -0.2069 -0.5502 43406TIP3 H186792 4.951 1.517 0.728 0.7574 -0.9176 -0.3363 43406TIP3 H286793 4.811 1.463 0.744 0.6723 -0.8201 -0.7324 43407TIP3 OH286794 3.045 8.490 10.557 0.5407 0.3953 0.8253 43407TIP3 H186795 2.956 8.465 10.532 0.5991 0.9575 0.0040 43407TIP3 H286796 3.049 8.584 10.539 1.5470 0.2273 0.0691 43408TIP3 OH286797 1.647 5.405 9.934 0.2961 0.5039 0.4404 43408TIP3 H186798 1.655 5.462 10.010 0.9586 -1.8055 2.2209 43408TIP3 H286799 1.738 5.389 9.906 0.1288 0.2429 0.0301 43409TIP3 OH286800 1.589 0.788 9.817 0.6959 0.1285 0.2090 43409TIP3 H186801 1.516 0.849 9.803 0.4325 -0.1251 0.4798 43409TIP3 H286802 1.569 0.744 9.899 1.4203 0.4305 0.5550 43410TIP3 OH286803 1.200 11.280 3.858 -0.2404 0.5717 0.5306 43410TIP3 H186804 1.180 11.272 3.951 2.9604 1.8470 1.4693 43410TIP3 H286805 1.277 11.225 3.844 1.0546 2.4961 -0.6299 43411TIP3 OH286806 3.239 3.283 2.615 -0.5169 -0.0251 -0.0734 43411TIP3 H186807 3.322 3.326 2.594 0.9767 -2.1012 1.1440 43411TIP3 H286808 3.261 3.190 2.617 -2.1852 -0.4669 3.0645 43412TIP3 OH286809 9.854 8.628 2.876 -0.1562 0.0985 0.0690 43412TIP3 H186810 9.762 8.614 2.900 -0.9127 1.8465 -1.5565 43412TIP3 H286811 9.880 8.706 2.926 -0.1056 0.6153 -0.7510 43413TIP3 OH286812 11.680 10.233 3.763 -0.1271 0.3954 0.1757 43413TIP3 H186813 11.605 10.174 3.771 -0.5823 0.9620 0.2030 43413TIP3 H286814 11.688 10.273 3.850 0.2511 0.2817 0.1915 43414TIP3 OH286815 0.234 0.956 4.802 0.1920 -0.2653 0.3005 43414TIP3 H186816 0.329 0.949 4.806 0.0717 -1.7035 1.3689 43414TIP3 H286817 0.213 1.028 4.861 0.6117 0.0697 0.0453 43415TIP3 OH286818 10.803 1.754 11.377 -0.0921 0.2478 -0.1764 43415TIP3 H186819 10.837 1.755 11.287 -0.7282 0.1238 -0.4255 43415TIP3 H286820 10.774 1.844 11.392 -0.4564 0.1480 -0.2798 43416TIP3 OH286821 2.970 1.791 4.749 -0.2339 -0.4718 -0.0197 43416TIP3 H186822 3.020 1.763 4.672 1.0883 0.3168 0.5322 43416TIP3 H286823 2.973 1.886 4.746 -2.2679 -0.3601 -0.3066 43417TIP3 OH286824 8.252 1.053 3.424 0.0502 0.1517 -0.1548 43417TIP3 H186825 8.184 0.990 3.398 1.5896 -1.0627 -1.4153 43417TIP3 H286826 8.208 1.138 3.422 -1.5398 -0.6430 -0.5129 43418TIP3 OH286827 10.482 10.177 10.269 -0.5488 0.0635 0.0791 43418TIP3 H186828 10.479 10.098 10.216 -0.3184 0.4587 -0.5255 43418TIP3 H286829 10.571 10.180 10.303 -0.1499 0.7449 -0.9645 43419TIP3 OH286830 11.411 0.939 3.644 0.9221 -0.3576 -0.1548 43419TIP3 H186831 11.335 0.997 3.642 0.1698 -1.3301 -0.6485 43419TIP3 H286832 11.451 0.954 3.730 -1.0749 -1.3924 1.0144 43420TIP3 OH286833 0.563 9.747 3.879 0.4596 0.2080 0.3084 43420TIP3 H186834 0.565 9.816 3.814 -1.1245 0.0656 0.0558 43420TIP3 H286835 0.579 9.791 3.963 -0.4020 0.8775 0.1340 43421TIP3 OH286836 6.174 8.686 12.657 -0.1501 -0.0090 0.1890 43421TIP3 H186837 6.131 8.620 12.711 1.4925 -0.1741 1.3585 43421TIP3 H286838 6.172 8.651 12.569 -2.6075 0.1171 0.1242 43422TIP3 OH286839 10.176 7.865 2.162 0.2689 0.0857 0.5484 43422TIP3 H186840 10.157 7.793 2.221 0.4143 -1.0438 -0.7429 43422TIP3 H286841 10.090 7.894 2.131 0.2700 -1.7044 -1.3950 43423TIP3 OH286842 9.145 6.262 11.586 -0.0253 0.4411 0.2231 43423TIP3 H186843 9.205 6.336 11.580 -1.2930 1.5346 0.4074 43423TIP3 H286844 9.108 6.254 11.498 -0.7033 0.7545 0.4722 43424TIP3 OH286845 1.211 9.548 9.256 -0.8958 0.1688 -0.1857 43424TIP3 H186846 1.126 9.526 9.293 -0.3026 -0.4329 0.8598 43424TIP3 H286847 1.250 9.609 9.319 0.6422 -1.8205 0.9195 43425TIP3 OH286848 9.755 6.862 9.297 -0.1356 -0.2178 0.0896 43425TIP3 H186849 9.794 6.851 9.211 -2.7500 -2.2117 -0.9843 43425TIP3 H286850 9.769 6.954 9.319 0.9772 0.2291 -2.2443 43426TIP3 OH286851 5.794 5.072 10.081 0.1309 0.5749 -0.1742 43426TIP3 H186852 5.860 5.010 10.051 -0.5147 -1.5658 2.4292 43426TIP3 H286853 5.787 5.136 10.011 2.1844 -1.2605 -2.1996 43427TIP3 OH286854 5.533 4.749 4.018 0.3523 0.5572 0.4934 43427TIP3 H186855 5.544 4.657 3.995 0.3560 0.7068 -0.1176 43427TIP3 H286856 5.458 4.778 3.966 -1.2256 0.2868 2.4912 43428TIP3 OH286857 8.901 4.986 11.983 0.0419 -0.1681 0.0529 43428TIP3 H186858 8.835 5.056 11.978 1.4704 1.1670 -0.6142 43428TIP3 H286859 8.855 4.914 12.028 -1.0055 1.7443 2.2786 43429TIP3 OH286860 8.213 3.516 8.235 0.4202 0.1821 0.1492 43429TIP3 H186861 8.217 3.547 8.144 -1.2606 0.4897 0.1511 43429TIP3 H286862 8.177 3.428 8.229 -2.3691 1.1768 0.6267 43430TIP3 OH286863 2.007 6.541 10.885 0.1625 0.1657 0.3308 43430TIP3 H186864 1.986 6.457 10.926 0.1426 -1.0954 -2.0354 43430TIP3 H286865 2.100 6.553 10.903 0.7399 -1.5669 -1.0894 43431TIP3 OH286866 6.525 5.236 3.093 -0.1361 0.7306 -0.7462 43431TIP3 H186867 6.484 5.207 3.011 -0.4144 0.9257 -0.6797 43431TIP3 H286868 6.458 5.291 3.134 -0.3294 -0.0838 0.0395 43432TIP3 OH286869 8.137 1.252 9.440 -0.4177 -0.5139 -0.1102 43432TIP3 H186870 8.185 1.316 9.492 0.6949 -1.9370 0.6939 43432TIP3 H286871 8.123 1.178 9.500 -1.2601 -1.2162 -1.1307 43433TIP3 OH286872 6.554 6.518 12.077 -0.3141 0.3176 0.3747 43433TIP3 H186873 6.519 6.607 12.085 0.0221 0.5364 -0.4847 43433TIP3 H286874 6.487 6.470 12.029 -0.3337 0.2055 0.5142 43434TIP3 OH286875 1.291 2.822 0.754 0.8092 0.3532 -0.3297 43434TIP3 H186876 1.223 2.813 0.687 0.7926 -0.0005 -0.2695 43434TIP3 H286877 1.249 2.793 0.835 0.9568 0.3677 -0.2473 43435TIP3 OH286878 5.893 7.262 13.029 0.2844 0.1024 0.1077 43435TIP3 H186879 5.798 7.272 13.018 0.3582 0.4813 -0.1885 43435TIP3 H286880 5.912 7.178 12.986 0.1704 0.3154 -0.3753 43436TIP3 OH286881 0.613 2.608 0.770 0.1229 0.6759 -0.2359 43436TIP3 H186882 0.657 2.587 0.852 0.8285 0.6289 -0.6171 43436TIP3 H286883 0.680 2.595 0.702 -0.4228 0.7859 -0.8122 43437TIP3 OH286884 4.677 11.158 1.606 -0.2863 -0.0236 0.1981 43437TIP3 H186885 4.735 11.143 1.680 -0.4263 3.7869 1.3054 43437TIP3 H286886 4.623 11.233 1.633 -1.0772 0.8600 -3.3473 43438TIP3 OH286887 6.501 0.635 9.855 -0.1722 -0.1940 0.1469 43438TIP3 H186888 6.437 0.611 9.921 0.2025 -2.1854 -0.1476 43438TIP3 H286889 6.452 0.686 9.790 -1.3990 -1.4397 0.0685 43439TIP3 OH286890 3.424 2.373 0.804 0.2701 -0.2262 -0.4188 43439TIP3 H186891 3.489 2.407 0.866 -0.5390 0.6297 -0.0240 43439TIP3 H286892 3.347 2.353 0.858 0.2239 -1.3254 -0.8655 43440TIP3 OH286893 10.707 2.482 11.586 -0.1223 0.7687 -0.3050 43440TIP3 H186894 10.704 2.541 11.661 -0.0873 1.9521 -1.2193 43440TIP3 H286895 10.782 2.511 11.535 -0.3333 0.1728 -0.9693 43441TIP3 OH286896 2.521 0.852 10.658 -0.0833 -0.5928 -0.2475 43441TIP3 H186897 2.607 0.825 10.626 0.6753 0.1399 1.0860 43441TIP3 H286898 2.481 0.772 10.691 1.3053 -0.5253 1.7774 43442TIP3 OH286899 8.324 7.708 11.731 0.1087 0.4580 -0.2499 43442TIP3 H186900 8.306 7.653 11.807 0.6553 -2.2532 -1.9284 43442TIP3 H286901 8.241 7.708 11.682 0.4335 0.1737 -0.8112 43443TIP3 OH286902 10.697 6.956 7.637 -0.3312 0.3246 0.3861 43443TIP3 H186903 10.676 7.049 7.644 -0.9333 0.1915 0.3770 43443TIP3 H286904 10.615 6.914 7.611 0.4510 0.0791 -1.9905 43444TIP3 OH286905 6.610 1.083 11.875 -0.1450 -0.3973 -0.2617 43444TIP3 H186906 6.565 1.022 11.934 1.6742 -0.7298 0.8958 43444TIP3 H286907 6.598 1.169 11.915 1.4348 -0.6711 0.9313 43445TIP3 OH286908 3.233 2.966 0.173 -0.2194 0.3229 0.2057 43445TIP3 H186909 3.209 3.048 0.217 -1.2750 0.3686 -0.4194 43445TIP3 H286910 3.180 2.899 0.216 -2.2231 0.5535 -1.7695 43446TIP3 OH286911 0.198 4.264 9.930 -0.8854 -0.2551 0.1847 43446TIP3 H186912 0.151 4.339 9.967 1.1000 0.9736 0.3340 43446TIP3 H286913 0.224 4.212 10.007 1.1231 1.0235 0.4522 43447TIP3 OH286914 3.063 3.063 12.431 0.2024 -0.0429 -0.2215 43447TIP3 H186915 3.014 3.018 12.363 0.2311 0.0542 -0.3063 43447TIP3 H286916 3.050 3.010 12.509 0.3701 -0.2867 -0.3585 43448TIP3 OH286917 6.583 9.243 11.217 -0.3308 0.1640 -0.0940 43448TIP3 H186918 6.626 9.169 11.260 0.7452 1.1487 0.6184 43448TIP3 H286919 6.550 9.208 11.135 1.9200 -0.6883 -0.7212 43449TIP3 OH286920 11.336 10.693 4.356 0.1711 0.6031 -0.4578 43449TIP3 H186921 11.330 10.604 4.390 -0.6755 1.1853 0.9936 43449TIP3 H286922 11.429 10.715 4.363 0.2101 0.2399 0.2616 43450TIP3 OH286923 8.732 11.760 10.942 0.0137 0.6173 0.2563 43450TIP3 H186924 8.790 11.833 10.921 2.7627 -2.0101 -2.3911 43450TIP3 H286925 8.786 11.702 10.996 -0.9900 -0.8031 -0.2191 43451TIP3 OH286926 6.524 7.950 9.979 -0.2222 0.8141 0.1755 43451TIP3 H186927 6.598 7.936 9.921 -0.7770 -0.0505 -0.3439 43451TIP3 H286928 6.474 7.868 9.975 -0.4805 0.8757 1.5696 43452TIP3 OH286929 11.355 0.877 9.591 0.0611 0.2803 -0.2059 43452TIP3 H186930 11.361 0.861 9.686 0.2620 0.3272 -0.2104 43452TIP3 H286931 11.277 0.932 9.581 -0.0738 0.1144 -0.0887 43453TIP3 OH286932 1.350 5.546 12.263 -0.9725 -0.3480 0.4597 43453TIP3 H186933 1.419 5.573 12.202 -2.3385 1.7553 -0.2889 43453TIP3 H286934 1.383 5.467 12.304 1.6080 0.2420 -0.3154 43454TIP3 OH286935 3.052 6.526 3.568 0.0422 -0.3703 0.0542 43454TIP3 H186936 2.962 6.557 3.557 0.1200 0.0245 0.4924 43454TIP3 H286937 3.054 6.488 3.656 -0.4187 -2.9313 -0.9613 43455TIP3 OH286938 6.779 9.641 4.242 0.9792 -0.2579 -0.1856 43455TIP3 H186939 6.864 9.613 4.274 -0.6531 -2.2250 2.9392 43455TIP3 H286940 6.729 9.560 4.232 -1.3057 0.9500 0.6469 43456TIP3 OH286941 1.785 11.708 1.110 -0.1402 -0.2601 -1.0435 43456TIP3 H186942 1.845 11.634 1.098 0.7501 0.5072 -1.4358 43456TIP3 H286943 1.803 11.738 1.199 0.1832 0.0683 -1.2164 43457TIP3 OH286944 7.491 6.785 1.585 -0.2729 -0.5749 0.2113 43457TIP3 H186945 7.558 6.817 1.525 -1.0729 0.0455 -0.3859 43457TIP3 H286946 7.409 6.816 1.547 -0.9792 -2.1171 0.4080 43458TIP3 OH286947 1.125 11.031 1.747 0.8029 0.0650 0.0637 43458TIP3 H186948 1.095 11.120 1.766 -0.1565 -0.3991 0.7812 43458TIP3 H286949 1.189 11.012 1.816 -0.4907 -0.5289 1.1373 43459TIP3 OH286950 4.841 11.190 10.201 -0.9363 0.4982 0.2333 43459TIP3 H186951 4.809 11.100 10.214 -2.8204 1.1042 0.0699 43459TIP3 H286952 4.787 11.225 10.131 1.2534 1.0967 -1.2707 43460TIP3 OH286953 0.095 9.229 3.814 0.1136 -0.4452 0.6282 43460TIP3 H186954 0.121 9.142 3.785 1.5714 0.0306 0.4203 43460TIP3 H286955 0.025 9.213 3.877 0.4924 -1.7843 0.7459 43461TIP3 OH286956 9.381 9.985 12.954 0.3348 -0.3358 0.2010 43461TIP3 H186957 9.382 9.940 13.039 -0.1272 -1.6276 -0.4445 43461TIP3 H286958 9.307 9.946 12.908 -0.6001 1.7040 -0.1051 43462TIP3 OH286959 10.853 11.465 9.460 0.4010 0.2092 0.2251 43462TIP3 H186960 10.863 11.553 9.425 0.3504 -0.1437 -0.7198 43462TIP3 H286961 10.792 11.475 9.533 0.7095 1.0140 0.3837 43463TIP3 OH286962 0.134 6.492 10.427 0.7838 0.2627 -0.0914 43463TIP3 H186963 0.177 6.479 10.512 -0.4102 0.1740 0.5260 43463TIP3 H286964 0.200 6.534 10.372 2.1079 -1.1193 0.3847 43464TIP3 OH286965 4.248 2.499 3.818 -0.1099 1.0039 0.5302 43464TIP3 H186966 4.271 2.584 3.780 2.3067 -0.0769 -0.5983 43464TIP3 H286967 4.277 2.505 3.909 2.6594 0.5166 -0.2480 43465TIP3 OH286968 7.046 7.590 2.812 0.3147 0.5908 0.0609 43465TIP3 H186969 7.017 7.499 2.805 -1.2481 1.0605 0.2642 43465TIP3 H286970 7.117 7.587 2.877 1.2826 -0.6787 -0.9894 43466TIP3 OH286971 3.403 8.239 1.471 -0.0526 -0.3745 0.2735 43466TIP3 H186972 3.332 8.301 1.482 -1.0738 -1.7964 2.2739 43466TIP3 H286973 3.423 8.209 1.559 1.5230 -1.6732 -0.4683 43467TIP3 OH286974 4.194 3.058 3.664 -0.5686 0.0767 -0.0129 43467TIP3 H186975 4.259 3.128 3.664 0.6602 -0.9195 -2.8609 43467TIP3 H286976 4.235 2.988 3.715 0.0041 -0.0138 -0.5780 43468TIP3 OH286977 3.109 0.228 12.480 0.8175 -0.1077 0.0022 43468TIP3 H186978 3.187 0.196 12.435 0.4333 -1.2673 0.1378 43468TIP3 H286979 3.122 0.204 12.572 -0.1067 -1.1569 -0.1188 43469TIP3 OH286980 0.347 4.668 2.776 -0.0007 -0.3196 0.1065 43469TIP3 H186981 0.268 4.673 2.722 -1.5556 1.3467 2.3414 43469TIP3 H286982 0.376 4.758 2.783 0.5925 -0.6030 1.4183 43470TIP3 OH286983 6.182 9.144 12.632 -0.5478 -0.5371 0.2753 43470TIP3 H186984 6.237 9.160 12.556 1.6071 0.2030 1.8935 43470TIP3 H286985 6.184 9.227 12.681 -0.6382 -1.4337 1.8739 43471TIP3 OH286986 6.349 9.332 5.638 -0.3211 0.7875 -0.3693 43471TIP3 H186987 6.282 9.276 5.597 2.4005 -2.6603 -0.5840 43471TIP3 H286988 6.401 9.364 5.564 -0.1282 1.2277 -0.0437 43472TIP3 OH286989 8.749 10.472 10.294 0.1757 0.3622 0.0829 43472TIP3 H186990 8.709 10.385 10.299 -1.5673 1.1131 0.1061 43472TIP3 H286991 8.840 10.459 10.320 0.0192 -1.4912 -0.1971 43473TIP3 OH286992 10.806 3.429 13.103 -0.2543 0.5011 -0.1352 43473TIP3 H186993 10.879 3.453 13.046 -0.0630 -2.6165 -1.3659 43473TIP3 H286994 10.829 3.343 13.137 -2.4645 0.3109 1.0405 43474TIP3 OH286995 5.900 8.930 4.895 -0.0528 -0.2034 -0.9030 43474TIP3 H186996 5.820 8.969 4.929 -0.1935 -0.1905 -1.2492 43474TIP3 H286997 5.879 8.837 4.884 1.2293 -1.1635 3.0051 43475TIP3 OH286998 6.361 9.987 1.991 0.0369 0.2568 -0.2064 43475TIP3 H186999 6.434 9.934 1.960 0.8828 -1.1021 3.5668 43475TIP3 H287000 6.302 9.925 2.033 -0.9098 1.8577 0.9610 43476TIP3 OH287001 0.563 5.928 10.622 -0.5010 -0.5934 -0.0988 43476TIP3 H187002 0.580 5.834 10.630 -1.9463 -0.7596 1.6872 43476TIP3 H287003 0.639 5.962 10.575 -0.5038 -2.8034 -1.8772 43477TIP3 OH287004 4.133 7.934 2.601 0.8596 0.9734 0.2540 43477TIP3 H187005 4.182 7.875 2.543 1.4919 2.2004 -0.5037 43477TIP3 H287006 4.099 7.877 2.670 0.0594 -0.5507 -1.3296 43478TIP3 OH287007 6.670 11.727 2.556 -0.4166 0.2641 0.1597 43478TIP3 H187008 6.630 11.707 2.641 -0.8823 1.1473 0.1521 43478TIP3 H287009 6.762 11.747 2.578 -0.4551 0.1689 0.4154 43479TIP3 OH287010 6.713 5.191 9.824 -0.1492 0.3436 -0.3739 43479TIP3 H187011 6.653 5.265 9.818 -1.4328 -0.5626 0.6846 43479TIP3 H287012 6.764 5.209 9.903 -1.3516 -0.4842 0.6300 43480TIP3 OH287013 8.319 10.286 1.931 -0.6579 0.6738 0.4629 43480TIP3 H187014 8.225 10.281 1.948 -0.7523 0.2601 -0.1223 43480TIP3 H287015 8.360 10.282 2.017 -1.1660 0.3245 0.6935 43481TIP3 OH287016 4.437 4.146 10.027 -0.3964 -0.0147 -0.9061 43481TIP3 H187017 4.354 4.105 10.049 -0.2244 0.1960 0.1675 43481TIP3 H287018 4.412 4.230 9.988 -0.6890 0.1589 -0.3557 43482TIP3 OH287019 1.275 11.236 8.002 0.1456 0.3951 0.0954 43482TIP3 H187020 1.301 11.201 7.916 -1.1882 1.1142 -0.6204 43482TIP3 H287021 1.225 11.315 7.983 0.1053 0.7605 1.5600 43483TIP3 OH287022 4.646 7.325 12.203 0.6110 -0.3020 -0.3416 43483TIP3 H187023 4.703 7.264 12.156 0.8817 0.5825 -1.1912 43483TIP3 H287024 4.643 7.403 12.148 -4.2387 -1.4631 -2.2163 43484TIP3 OH287025 9.291 10.900 4.133 0.0510 0.1382 0.2075 43484TIP3 H187026 9.291 10.842 4.056 -1.2232 1.0760 -0.5293 43484TIP3 H287027 9.246 10.850 4.201 -1.0097 0.2279 -0.4138 43485TIP3 OH287028 11.470 4.268 0.355 0.4905 1.1093 0.4916 43485TIP3 H187029 11.467 4.240 0.446 1.8243 -0.5806 0.0429 43485TIP3 H287030 11.381 4.253 0.322 0.5939 -0.5117 0.8970 43486TIP3 OH287031 4.500 6.597 11.758 -0.2181 -0.2426 -0.0089 43486TIP3 H187032 4.566 6.553 11.812 1.4910 -0.2484 -1.9463 43486TIP3 H287033 4.496 6.686 11.793 -0.0531 -0.5776 0.8836 43487TIP3 OH287034 0.639 7.296 11.537 0.1146 1.0424 0.3546 43487TIP3 H187035 0.588 7.223 11.502 0.1056 0.9247 0.6107 43487TIP3 H287036 0.606 7.373 11.491 1.3428 0.6811 -1.2517 43488TIP3 OH287037 5.451 2.224 2.628 -0.2103 0.1309 -0.3955 43488TIP3 H187038 5.511 2.179 2.687 0.7792 -0.7600 -1.9945 43488TIP3 H287039 5.365 2.187 2.648 0.5010 -2.2065 -1.3056 43489TIP3 OH287040 1.315 0.423 7.999 0.1674 0.2555 -0.3340 43489TIP3 H187041 1.299 0.331 8.021 2.1680 -0.8544 -3.0026 43489TIP3 H287042 1.366 0.457 8.072 0.9171 -1.2810 -0.1099 43490TIP3 OH287043 1.356 0.260 2.143 0.5630 -0.2905 -0.5109 43490TIP3 H187044 1.335 0.223 2.229 -0.4276 -1.7205 -1.3118 43490TIP3 H287045 1.352 0.354 2.155 -2.6447 -0.4321 0.3392 43491TIP3 OH287046 2.614 7.587 8.414 0.2186 0.6996 0.6744 43491TIP3 H187047 2.597 7.533 8.337 1.4519 -0.2344 1.0240 43491TIP3 H287048 2.690 7.640 8.390 0.3955 0.6540 1.1278 43492TIP3 OH287049 11.589 10.992 3.808 -0.0775 -0.2043 -0.0736 43492TIP3 H187050 11.643 11.061 3.770 -0.3575 -0.0038 -0.1104 43492TIP3 H287051 11.652 10.935 3.853 0.0895 0.4467 0.5434 43493TIP3 OH287052 2.065 2.497 4.539 0.5988 -0.2914 0.4375 43493TIP3 H187053 1.990 2.489 4.480 -1.0509 -1.4009 2.5403 43493TIP3 H287054 2.116 2.417 4.525 2.6357 1.3453 -2.4350 43494TIP3 OH287055 8.792 7.381 1.166 -0.1067 0.2832 0.0284 43494TIP3 H187056 8.853 7.419 1.102 -1.5620 3.1865 0.1647 43494TIP3 H287057 8.720 7.444 1.170 -2.2080 -2.0142 1.3047 43495TIP3 OH287058 1.145 7.937 9.098 0.5019 0.1317 -0.8326 43495TIP3 H187059 1.086 7.863 9.088 1.2556 -0.4531 -1.0356 43495TIP3 H287060 1.199 7.936 9.019 0.9603 0.5005 -0.5275 43496TIP3 OH287061 10.517 10.659 0.820 -0.6775 0.9846 0.0200 43496TIP3 H187062 10.579 10.731 0.811 0.5338 -0.0988 -0.6298 43496TIP3 H287063 10.511 10.622 0.732 0.1474 -0.8129 0.6743 43497TIP3 OH287064 11.332 5.428 1.879 -0.0437 -0.0773 -0.6118 43497TIP3 H187065 11.299 5.518 1.884 -3.1404 -1.0821 -0.5600 43497TIP3 H287066 11.416 5.430 1.925 0.3871 2.9280 -1.3618 43498TIP3 OH287067 10.560 5.024 9.635 0.1283 0.3534 0.3497 43498TIP3 H187068 10.653 5.006 9.645 -0.2658 -1.9178 0.4055 43498TIP3 H287069 10.520 4.938 9.624 -1.6102 1.3894 -2.8885 43499TIP3 OH287070 2.925 1.585 3.122 -0.5327 -0.6782 -0.4767 43499TIP3 H187071 2.845 1.595 3.174 1.1901 1.0467 2.1059 43499TIP3 H287072 2.928 1.664 3.069 -0.4376 -0.6316 -0.4021 43500TIP3 OH287073 1.981 8.316 13.120 -0.2348 -0.1173 0.0443 43500TIP3 H187074 1.933 8.389 13.159 -0.0032 -0.2068 0.5009 43500TIP3 H287075 1.917 8.272 13.064 -0.5788 -0.0057 0.3467 43501TIP3 OH287076 3.022 6.241 9.032 -0.1685 0.4860 -0.3921 43501TIP3 H187077 3.087 6.230 8.962 -0.1797 0.1748 -0.3522 43501TIP3 H287078 2.940 6.255 8.985 -0.0013 1.3696 -0.4500 43502TIP3 OH287079 2.338 2.560 13.044 0.6775 -0.7131 -0.2219 43502TIP3 H187080 2.269 2.518 12.993 -0.6269 0.8160 0.2402 43502TIP3 H287081 2.351 2.501 13.119 -0.5768 -0.6922 0.0224 43503TIP3 OH287082 4.841 10.482 8.508 -0.2068 0.0265 0.0998 43503TIP3 H187083 4.878 10.567 8.484 -1.2564 0.0707 -1.5261 43503TIP3 H287084 4.907 10.419 8.480 -0.5898 0.1943 -1.2851 43504TIP3 OH287085 1.860 2.621 8.813 -0.3331 -0.3511 0.4362 43504TIP3 H187086 1.942 2.591 8.774 0.6990 2.0658 0.5781 43504TIP3 H287087 1.799 2.627 8.739 0.7205 1.2860 -0.3608 43505TIP3 OH287088 10.039 1.167 12.516 0.6221 -0.2665 0.0412 43505TIP3 H187089 10.063 1.155 12.424 0.7990 -0.9857 0.1777 43505TIP3 H287090 9.944 1.177 12.516 0.6419 -0.0842 -0.2359 43506TIP3 OH287091 8.592 6.491 10.692 0.7237 0.2540 0.3375 43506TIP3 H187092 8.497 6.488 10.681 0.7459 -1.0554 0.3468 43506TIP3 H287093 8.607 6.560 10.756 -0.1486 1.0542 -0.2888 43507TIP3 OH287094 7.028 2.628 12.120 0.0787 -0.0817 -0.0631 43507TIP3 H187095 6.958 2.690 12.140 0.4445 -0.2729 2.1307 43507TIP3 H287096 6.982 2.549 12.091 -0.5495 0.2782 -0.0685 43508TIP3 OH287097 4.876 10.662 10.130 -0.4903 -0.0283 0.0100 43508TIP3 H187098 4.789 10.634 10.103 -0.8805 -0.3667 1.5286 43508TIP3 H287099 4.935 10.598 10.093 -0.8991 0.0661 -0.8305 43509TIP3 OH287100 3.059 8.078 0.295 0.2388 0.0268 0.0326 43509TIP3 H187101 3.153 8.068 0.310 0.3384 -0.8525 -1.0588 43509TIP3 H287102 3.041 8.169 0.319 2.0125 1.3017 -2.9562 43510TIP3 OH287103 5.838 6.823 3.142 0.8232 -0.4714 -0.2065 43510TIP3 H187104 5.922 6.860 3.113 0.2426 0.3278 -0.9235 43510TIP3 H287105 5.783 6.899 3.158 0.5965 -0.9608 1.4590 43511TIP3 OH287106 5.228 10.403 0.337 0.3090 -0.0822 0.2789 43511TIP3 H187107 5.291 10.333 0.321 1.6247 1.0862 0.1964 43511TIP3 H287108 5.147 10.372 0.296 0.6829 -1.7846 0.7197 43512TIP3 OH287109 4.022 6.224 1.974 0.3737 -0.1760 -0.3924 43512TIP3 H187110 4.104 6.244 2.019 -0.6316 1.1700 0.9281 43512TIP3 H287111 3.986 6.149 2.021 1.7534 -2.1307 -2.2509 43513TIP3 OH287112 1.465 10.362 9.584 0.3493 -0.1545 -0.2126 43513TIP3 H187113 1.414 10.428 9.631 -0.2117 -1.2766 0.8120 43513TIP3 H287114 1.485 10.402 9.499 -3.4404 -0.1247 -1.2718 43514TIP3 OH287115 1.715 10.096 2.447 -0.5351 -0.3296 0.2067 43514TIP3 H187116 1.772 10.022 2.428 0.6695 0.3417 1.0946 43514TIP3 H287117 1.728 10.114 2.540 0.6200 2.1378 -0.3369 43515TIP3 OH287118 1.699 5.071 9.240 0.1840 -0.0880 -0.3718 43515TIP3 H187119 1.632 5.081 9.172 0.4472 -0.9889 -0.7754 43515TIP3 H287120 1.670 4.995 9.290 0.5023 -0.0086 -0.0678 43516TIP3 OH287121 3.273 7.801 9.767 -0.4037 0.3373 0.4380 43516TIP3 H187122 3.225 7.883 9.756 -2.6585 -0.7011 1.8700 43516TIP3 H287123 3.246 7.747 9.693 0.2514 0.4845 0.0813 43517TIP3 OH287124 6.391 5.954 10.630 -0.0362 0.0469 0.3740 43517TIP3 H187125 6.468 5.917 10.675 -0.6897 -0.5244 1.0558 43517TIP3 H287126 6.427 6.019 10.570 1.1795 -1.6875 -0.8919 43518TIP3 OH287127 4.104 6.655 0.869 0.8749 -0.6436 0.0280 43518TIP3 H187128 4.158 6.727 0.902 0.5627 -1.0189 1.4093 43518TIP3 H287129 4.117 6.584 0.931 -1.2638 -0.7146 0.4880 43519TIP3 OH287130 1.240 0.262 0.238 -0.9015 -0.0481 0.3046 43519TIP3 H187131 1.217 0.314 0.315 -2.0151 0.0978 -0.0931 43519TIP3 H287132 1.159 0.214 0.217 -0.8126 0.3543 -1.0893 43520TIP3 OH287133 11.297 7.833 11.525 0.0423 0.2381 0.4882 43520TIP3 H187134 11.224 7.881 11.487 -0.5410 -1.7757 -1.1294 43520TIP3 H287135 11.355 7.815 11.450 1.6613 0.8166 1.5406 43521TIP3 OH287136 9.677 0.816 2.853 0.0062 0.1285 -0.3598 43521TIP3 H187137 9.702 0.745 2.795 -0.7578 -0.3809 -0.0808 43521TIP3 H287138 9.720 0.894 2.817 1.5647 -0.6204 -0.1758 43522TIP3 OH287139 7.356 9.858 4.563 -1.0614 -0.4175 -0.1261 43522TIP3 H187140 7.433 9.817 4.601 0.2540 1.1581 -0.9995 43522TIP3 H287141 7.330 9.925 4.625 -0.1287 0.7967 -1.0075 43523TIP3 OH287142 2.242 8.606 1.249 -0.2594 -0.0029 -0.3991 43523TIP3 H187143 2.333 8.577 1.252 0.1317 1.2095 0.2208 43523TIP3 H287144 2.191 8.529 1.275 0.5673 -0.7371 -0.9032 43524TIP3 OH287145 3.612 3.628 3.831 -0.1860 -0.0062 0.1059 43524TIP3 H187146 3.592 3.649 3.740 -0.6162 -1.8341 -0.2705 43524TIP3 H287147 3.553 3.683 3.882 -1.2502 -0.2745 -0.7931 43525TIP3 OH287148 8.589 11.720 0.653 -0.3136 -0.2303 0.0555 43525TIP3 H187149 8.504 11.678 0.639 -0.0853 -0.1493 -1.7616 43525TIP3 H287150 8.639 11.702 0.573 0.7264 1.2805 0.3199 43526TIP3 OH287151 8.209 8.017 9.319 0.5729 -0.0368 0.1805 43526TIP3 H187152 8.260 7.967 9.256 -0.9961 0.3260 -1.4327 43526TIP3 H287153 8.233 7.979 9.404 0.7368 -2.3559 -0.8224 43527TIP3 OH287154 7.926 5.376 1.265 0.2395 -0.1829 0.0151 43527TIP3 H187155 7.836 5.403 1.248 -0.1720 -0.7374 1.2085 43527TIP3 H287156 7.918 5.301 1.324 1.5203 0.7519 1.4446 43528TIP3 OH287157 7.468 9.149 11.977 0.2579 0.2575 0.2908 43528TIP3 H187158 7.484 9.234 11.938 0.5940 0.2489 0.4101 43528TIP3 H287159 7.479 9.087 11.905 -0.9393 0.3857 -0.0205 43529TIP3 OH287160 2.704 8.676 10.228 0.3548 0.1184 0.2556 43529TIP3 H187161 2.766 8.737 10.268 0.1421 0.3184 0.2822 43529TIP3 H287162 2.619 8.718 10.237 0.2476 -0.0309 -0.0252 43530TIP3 OH287163 8.705 9.572 1.631 -0.3779 0.2449 0.6927 43530TIP3 H187164 8.634 9.590 1.570 0.4463 1.9558 0.1727 43530TIP3 H287165 8.674 9.608 1.715 -0.2971 0.6456 0.5548 43531TIP3 OH287166 5.674 7.733 1.281 0.0947 0.9164 -0.7353 43531TIP3 H187167 5.722 7.652 1.299 -0.8053 0.7856 1.5092 43531TIP3 H287168 5.635 7.756 1.366 0.6894 3.9607 -1.1765 43532TIP3 OH287169 0.155 7.030 11.434 0.5623 0.4697 0.0904 43532TIP3 H187170 0.180 6.960 11.494 0.6641 0.7798 0.4147 43532TIP3 H287171 0.131 7.103 11.491 2.1027 1.2759 -0.2422 43533TIP3 OH287172 11.752 8.734 10.752 0.2182 0.1706 -0.5898 43533TIP3 H187173 11.732 8.805 10.691 -0.3629 0.9858 0.5171 43533TIP3 H287174 11.677 8.675 10.745 0.1685 0.2441 -0.6872 43534TIP3 OH287175 8.182 3.597 10.207 -0.8063 0.0253 0.1533 43534TIP3 H187176 8.165 3.677 10.256 2.4867 0.5966 0.6302 43534TIP3 H287177 8.194 3.529 10.273 1.2684 0.2786 0.1003 43535TIP3 OH287178 3.036 10.097 4.179 -0.3595 -0.0416 0.1173 43535TIP3 H187179 2.956 10.050 4.156 -1.6039 1.4036 1.3229 43535TIP3 H287180 3.048 10.082 4.272 0.7811 -0.2370 -0.0465 43536TIP3 OH287181 1.551 6.202 9.804 -0.4205 0.5027 -0.1292 43536TIP3 H187182 1.514 6.286 9.776 1.5016 1.5536 0.3241 43536TIP3 H287183 1.582 6.161 9.723 -1.5642 0.0777 -0.3791 43537TIP3 OH287184 2.352 10.608 8.151 -0.2561 0.0754 -0.3038 43537TIP3 H187185 2.420 10.546 8.177 -0.8166 -0.9579 -1.2160 43537TIP3 H287186 2.284 10.598 8.217 -0.4885 -0.5428 -0.6267 43538TIP3 OH287187 6.909 10.699 2.210 -0.0399 0.1316 0.5217 43538TIP3 H187188 6.846 10.627 2.221 0.9201 -1.5361 -3.2392 43538TIP3 H287189 6.987 10.657 2.174 1.1583 2.8558 -0.3289 43539TIP3 OH287190 4.212 1.109 11.000 -0.0720 0.0608 -0.0824 43539TIP3 H187191 4.258 1.191 10.983 0.3668 -0.6435 -2.7849 43539TIP3 H287192 4.131 1.115 10.949 0.2566 -1.3845 -0.8360 43540TIP3 OH287193 2.763 0.204 11.005 -0.2475 0.4296 -0.2043 43540TIP3 H187194 2.840 0.246 10.969 0.6630 -1.1647 -0.2070 43540TIP3 H287195 2.771 0.215 11.100 0.0563 0.1712 -0.1973 43541TIP3 OH287196 6.955 3.755 9.962 -0.1333 -0.2871 -0.5060 43541TIP3 H187197 6.934 3.772 10.054 -2.6204 0.5626 -1.1598 43541TIP3 H287198 6.992 3.667 9.962 -1.0849 -0.7301 1.1916 43542TIP3 OH287199 5.435 3.881 3.860 -0.3824 -0.4800 -0.7683 43542TIP3 H187200 5.474 3.803 3.823 2.0374 0.5785 -0.6169 43542TIP3 H287201 5.509 3.937 3.883 -1.8647 0.4737 2.2425 43543TIP3 OH287202 1.905 4.166 3.504 -0.6009 0.3076 -0.2989 43543TIP3 H187203 1.828 4.213 3.534 0.1206 0.4096 1.5015 43543TIP3 H287204 1.877 4.075 3.494 -0.8297 0.2307 0.9268 43544TIP3 OH287205 1.812 2.578 11.837 -0.2474 0.0945 -0.2778 43544TIP3 H187206 1.832 2.530 11.918 1.8944 1.1424 -0.0941 43544TIP3 H287207 1.729 2.622 11.855 0.2724 0.4452 1.4540 43545TIP3 OH287208 3.083 4.401 4.730 -0.0141 -0.3101 -0.4317 43545TIP3 H187209 3.032 4.390 4.811 -0.0068 -0.4802 -0.4503 43545TIP3 H287210 3.018 4.428 4.665 0.0568 0.3109 -0.2579 43546TIP3 OH287211 7.224 4.347 1.210 0.1857 1.0362 0.3374 43546TIP3 H187212 7.175 4.394 1.143 -1.4882 -0.3646 0.5043 43546TIP3 H287213 7.310 4.331 1.172 -0.8303 -0.0164 -1.6182 43547TIP3 OH287214 6.426 2.905 1.154 -0.0326 -0.2119 0.1315 43547TIP3 H187215 6.430 2.927 1.247 -0.1889 0.1312 0.0571 43547TIP3 H287216 6.399 2.813 1.153 -0.2104 -0.1666 0.4240 43548TIP3 OH287217 5.104 5.532 9.408 -0.1697 0.2533 -0.4637 43548TIP3 H187218 5.049 5.556 9.482 -1.0212 -1.2161 -0.5881 43548TIP3 H287219 5.148 5.614 9.384 2.2260 0.3009 3.3072 43549TIP3 OH287220 0.734 10.812 10.667 -0.0992 0.0851 0.3728 43549TIP3 H187221 0.758 10.893 10.622 -0.3956 0.0808 0.2108 43549TIP3 H287222 0.744 10.744 10.601 -2.5059 0.3120 -0.3186 43550TIP3 OH287223 4.071 3.156 2.013 -0.2249 0.1938 -0.1428 43550TIP3 H187224 4.028 3.199 1.939 -0.1638 0.3967 -0.0602 43550TIP3 H287225 3.999 3.134 2.073 -0.1839 0.7963 0.1303 43551TIP3 OH287226 2.687 10.775 0.031 0.1533 0.2812 0.5758 43551TIP3 H187227 2.619 10.838 0.057 -0.0907 -0.0479 0.7473 43551TIP3 H287228 2.683 10.707 0.098 -1.0116 -0.9806 -0.6789 43552TIP3 OH287229 1.627 4.315 3.104 -0.1065 -0.2825 0.1514 43552TIP3 H187230 1.709 4.273 3.129 0.8699 1.5536 0.2123 43552TIP3 H287231 1.569 4.300 3.178 0.9865 0.4763 1.1939 43553TIP3 OH287232 2.944 10.493 13.192 0.5172 0.2310 -0.1642 43553TIP3 H187233 2.943 10.477 13.097 -0.5050 0.2251 -0.1651 43553TIP3 H287234 3.030 10.530 13.209 0.2615 1.4327 -1.3023 43554TIP3 OH287235 6.045 3.167 9.291 0.3221 -0.0733 -0.4455 43554TIP3 H187236 6.089 3.226 9.230 1.3700 -0.5554 -0.1758 43554TIP3 H287237 6.108 3.155 9.362 -0.8988 0.5449 0.7927 43555TIP3 OH287238 0.336 9.891 8.495 -0.1288 0.6530 0.5150 43555TIP3 H187239 0.331 9.797 8.514 0.1075 0.8706 1.7434 43555TIP3 H287240 0.389 9.897 8.416 0.1077 -0.2303 0.5959 43556TIP3 OH287241 8.173 7.122 4.164 -0.5607 -0.6257 0.5401 43556TIP3 H187242 8.237 7.180 4.205 -1.1806 -0.2410 0.9782 43556TIP3 H287243 8.097 7.177 4.148 -1.1970 -1.3334 1.0528 43557TIP3 OH287244 7.543 11.440 1.140 -0.4309 -0.2061 -0.0729 43557TIP3 H187245 7.497 11.462 1.221 -0.5484 -0.8439 0.0325 43557TIP3 H287246 7.508 11.356 1.113 -0.1379 -0.1678 -0.6024 43558TIP3 OH287247 2.766 8.628 8.910 -0.1388 -0.0549 0.2623 43558TIP3 H187248 2.777 8.723 8.921 -0.6734 -0.0946 1.2538 43558TIP3 H287249 2.811 8.608 8.828 1.9917 0.7176 1.1682 43559TIP3 OH287250 3.809 11.662 12.222 0.5228 0.1819 -0.0678 43559TIP3 H187251 3.898 11.668 12.189 1.2611 -0.8628 1.6148 43559TIP3 H287252 3.785 11.753 12.244 1.0567 0.4954 -0.7644 43560TIP3 OH287253 7.006 1.938 2.106 -0.1360 0.2060 0.0697 43560TIP3 H187254 6.981 1.943 2.198 2.1600 -1.3855 0.8823 43560TIP3 H287255 7.102 1.941 2.107 -0.0752 1.3916 -2.3996 43561TIP3 OH287256 3.816 7.490 10.960 0.3183 -0.3740 0.0005 43561TIP3 H187257 3.885 7.436 10.998 -0.1071 -2.0197 -1.4258 43561TIP3 H287258 3.750 7.496 11.029 0.7872 -0.9042 0.5101 43562TIP3 OH287259 0.784 7.097 3.815 -0.0745 -0.1606 0.0981 43562TIP3 H187260 0.843 7.155 3.766 -2.7726 2.0698 -0.7884 43562TIP3 H287261 0.749 7.038 3.748 -0.0550 -0.3974 0.2976 43563TIP3 OH287262 9.892 10.244 4.040 0.1743 0.0326 0.2661 43563TIP3 H187263 9.867 10.181 4.108 0.4207 1.7919 2.1081 43563TIP3 H287264 9.959 10.299 4.082 -0.0860 1.5584 -1.2024 43564TIP3 OH287265 4.195 8.617 1.738 0.4753 -0.4898 -0.2695 43564TIP3 H187266 4.166 8.593 1.826 -0.7148 1.6245 -0.0281 43564TIP3 H287267 4.118 8.606 1.683 0.6789 0.0517 -0.6710 43565TIP3 OH287268 11.149 11.151 10.136 -0.0727 -0.7754 -0.1225 43565TIP3 H187269 11.113 11.228 10.091 -0.3648 0.5160 2.1712 43565TIP3 H287270 11.208 11.112 10.072 -1.6757 -0.0240 -2.1985 43566TIP3 OH287271 3.718 8.860 12.898 0.2416 0.0128 -0.4940 43566TIP3 H187272 3.651 8.921 12.865 -1.8050 -1.5399 0.5658 43566TIP3 H287273 3.670 8.779 12.916 2.4751 -1.2561 0.1634 43567TIP3 OH287274 3.789 1.771 9.353 0.3604 0.1619 0.0512 43567TIP3 H187275 3.717 1.712 9.378 0.4630 0.4348 1.0376 43567TIP3 H287276 3.754 1.821 9.279 -0.0810 -0.4426 -0.1622 43568TIP3 OH287277 3.327 2.901 13.075 1.0428 0.8484 0.5009 43568TIP3 H187278 3.375 2.830 13.119 -0.1492 0.0041 0.4975 43568TIP3 H287279 3.262 2.929 13.140 -0.8880 -0.5619 -0.7184 43569TIP3 OH287280 0.097 5.721 4.207 -0.8352 -0.3185 0.3335 43569TIP3 H187281 0.155 5.781 4.255 -2.4234 1.9694 -0.4228 43569TIP3 H287282 0.042 5.682 4.275 -0.4195 -0.1744 0.7587 43570TIP3 OH287283 1.151 1.870 0.722 -0.5133 0.6919 -0.1900 43570TIP3 H187284 1.166 1.835 0.635 0.5516 1.9529 -0.5419 43570TIP3 H287285 1.170 1.964 0.714 0.8556 0.6306 1.6664 43571TIP3 OH287286 11.347 4.072 10.439 0.5452 0.2493 0.3255 43571TIP3 H187287 11.352 4.146 10.378 -0.7605 -0.7586 -1.0907 43571TIP3 H287288 11.400 4.099 10.514 -0.0853 2.7169 -0.0225 43572TIP3 OH287289 5.750 4.591 0.144 -0.4886 0.3058 -0.3097 43572TIP3 H187290 5.742 4.606 0.238 -0.7017 1.8701 -0.5561 43572TIP3 H287291 5.796 4.668 0.111 1.0637 -0.9634 -1.2765 43573TIP3 OH287292 8.756 3.665 0.408 -0.3379 -0.7286 -0.0296 43573TIP3 H187293 8.802 3.731 0.357 -0.2999 -1.5315 -1.0722 43573TIP3 H287294 8.825 3.614 0.450 -0.3760 0.2851 1.3422 43574TIP3 OH287295 7.844 0.471 10.229 -0.4828 0.1747 0.0846 43574TIP3 H187296 7.771 0.520 10.266 -0.0944 0.8623 -0.0328 43574TIP3 H287297 7.851 0.393 10.283 -0.4725 0.7394 0.9250 43575TIP3 OH287298 9.976 10.520 9.443 -0.4328 0.4670 -0.0566 43575TIP3 H187299 10.069 10.523 9.466 -0.7790 1.4211 1.3423 43575TIP3 H287300 9.931 10.498 9.525 -1.5639 1.8115 -0.2661 43576TIP3 OH287301 3.638 4.981 5.395 0.6550 -0.0006 -0.5796 43576TIP3 H187302 3.699 5.053 5.379 -0.5418 0.9017 -1.3020 43576TIP3 H287303 3.693 4.904 5.401 1.7573 0.4472 -3.2949 43577TIP3 OH287304 4.427 6.992 1.682 -0.4838 0.3632 -0.8611 43577TIP3 H187305 4.473 6.928 1.628 -2.4045 -1.1244 -0.8417 43577TIP3 H287306 4.366 6.940 1.735 -2.3475 2.1956 -1.0625 43578TIP3 OH287307 10.606 3.441 9.489 -0.0435 -0.8996 -0.0021 43578TIP3 H187308 10.651 3.488 9.560 -2.0352 -1.2176 1.5663 43578TIP3 H287309 10.536 3.394 9.533 -0.3848 -2.3952 -2.0358 43579TIP3 OH287310 8.840 4.339 12.159 -0.4951 0.4694 -0.2587 43579TIP3 H187311 8.748 4.363 12.169 -0.2616 1.1590 0.3222 43579TIP3 H287312 8.848 4.252 12.198 -0.9008 0.4006 -0.3291 43580TIP3 OH287313 9.773 2.501 11.973 -0.2560 -0.2131 0.2008 43580TIP3 H187314 9.763 2.566 12.042 0.0432 -1.2028 1.2059 43580TIP3 H287315 9.739 2.543 11.894 0.2460 1.2771 0.7520 43581TIP3 OH287316 5.824 1.402 12.093 0.4277 0.1812 -0.1126 43581TIP3 H187317 5.820 1.311 12.065 -0.4963 -0.0489 0.7111 43581TIP3 H287318 5.779 1.451 12.025 -1.6374 -0.3482 0.8062 43582TIP3 OH287319 2.012 4.498 10.230 0.0588 0.3584 -0.5155 43582TIP3 H187320 2.075 4.560 10.267 0.1005 -0.0355 0.0924 43582TIP3 H287321 2.024 4.418 10.282 0.8702 -0.5891 -2.1010 43583TIP3 OH287322 1.059 9.474 1.595 0.0259 -0.7538 0.2635 43583TIP3 H187323 1.083 9.533 1.523 0.3157 -0.4455 0.6085 43583TIP3 H287324 1.060 9.387 1.556 0.2677 -0.5975 -0.0859 43584TIP3 OH287325 0.740 4.817 3.666 -0.0260 0.3619 0.1321 43584TIP3 H187326 0.708 4.726 3.667 -0.7712 0.5868 -0.9081 43584TIP3 H287327 0.731 4.844 3.575 0.0178 1.5456 0.4640 43585TIP3 OH287328 10.391 3.933 11.057 0.1543 -0.0927 -0.7682 43585TIP3 H187329 10.480 3.920 11.089 -0.6113 0.2294 1.7754 43585TIP3 H287330 10.373 4.025 11.075 -0.7512 -0.1987 -1.0868 43586TIP3 OH287331 2.352 8.176 8.344 -0.1718 0.4093 -0.0190 43586TIP3 H187332 2.343 8.262 8.384 -0.9767 -0.5045 1.8974 43586TIP3 H287333 2.361 8.194 8.251 -1.3161 2.5145 0.2088 43587TIP3 OH287334 7.205 1.409 12.876 0.5805 0.4034 0.3843 43587TIP3 H187335 7.271 1.472 12.846 1.0640 -0.2567 0.0256 43587TIP3 H287336 7.129 1.463 12.900 1.4219 1.2323 1.3094 43588TIP3 OH287337 3.822 9.707 8.651 0.0568 -0.3710 -0.2247 43588TIP3 H187338 3.786 9.648 8.585 0.3773 -0.6100 -0.1838 43588TIP3 H287339 3.898 9.747 8.609 -0.4175 0.3587 -0.4166 43589TIP3 OH287340 10.723 2.345 12.430 -0.2575 -0.2394 -0.0638 43589TIP3 H187341 10.748 2.371 12.342 1.8871 -1.2449 0.1740 43589TIP3 H287342 10.654 2.280 12.417 -1.0706 0.7733 -0.9082 43590TIP3 OH287343 11.370 3.556 0.547 -0.4685 -0.3354 0.7222 43590TIP3 H187344 11.309 3.588 0.614 -1.6314 1.3928 -1.0567 43590TIP3 H287345 11.436 3.625 0.540 -1.1809 0.2457 -0.8755 43591TIP3 OH287346 4.652 2.166 9.297 0.0121 0.1403 -0.1885 43591TIP3 H187347 4.626 2.239 9.352 0.5824 -0.0529 0.3463 43591TIP3 H287348 4.590 2.168 9.224 -1.7536 -0.5003 1.1976 43592TIP3 OH287349 0.626 8.966 9.209 0.1152 0.3141 -0.4572 43592TIP3 H187350 0.669 8.902 9.265 -1.2685 -0.3983 -0.1760 43592TIP3 H287351 0.679 9.045 9.219 2.2551 -0.9313 -1.3553 43593TIP3 OH287352 9.968 6.810 1.515 0.1624 0.5094 -0.0011 43593TIP3 H187353 9.963 6.818 1.420 1.0082 0.4356 -0.0649 43593TIP3 H287354 9.987 6.717 1.531 -1.6908 0.1509 0.3390 43594TIP3 OH287355 7.044 6.160 1.098 0.1190 -0.4075 -0.5333 43594TIP3 H187356 7.001 6.089 1.146 -0.3113 0.3936 0.3031 43594TIP3 H287357 7.029 6.140 1.006 -0.2396 -1.2458 -0.3028 43595TIP3 OH287358 4.261 9.200 8.857 -0.2444 0.4538 0.0666 43595TIP3 H187359 4.275 9.238 8.770 1.2761 -0.3270 -0.0677 43595TIP3 H287360 4.334 9.232 8.910 0.1619 -0.9282 0.3890 43596TIP3 OH287361 2.392 3.799 3.736 -0.0026 0.4609 0.1425 43596TIP3 H187362 2.477 3.760 3.717 -0.1189 0.6233 -0.7386 43596TIP3 H287363 2.409 3.894 3.736 -0.0074 0.4738 0.8878 43597TIP3 OH287364 2.430 1.100 4.176 -0.4870 -0.3751 0.3803 43597TIP3 H187365 2.365 1.170 4.185 -0.3354 -0.3729 1.6621 43597TIP3 H287366 2.378 1.022 4.156 -0.9973 -0.5139 2.0766 43598TIP3 OH287367 1.311 6.829 10.843 -0.6039 0.0617 0.7485 43598TIP3 H187368 1.254 6.875 10.904 -1.4830 1.3037 -0.9230 43598TIP3 H287369 1.394 6.877 10.848 -0.6250 0.0718 1.0497 43599TIP3 OH287370 5.710 10.654 12.227 0.6532 0.0568 0.4838 43599TIP3 H187371 5.627 10.606 12.239 1.5092 -1.4847 0.4755 43599TIP3 H287372 5.692 10.714 12.155 -0.1140 -1.1249 -0.3541 43600TIP3 OH287373 0.387 1.570 9.286 -0.1151 -0.3948 0.2182 43600TIP3 H187374 0.369 1.484 9.249 0.2213 -1.5563 2.5484 43600TIP3 H287375 0.481 1.584 9.271 -0.4335 0.2575 -1.3962 43601TIP3 OH287376 2.213 3.015 11.839 -0.0570 0.7977 -0.0578 43601TIP3 H187377 2.193 2.998 11.931 0.8861 2.5669 0.5238 43601TIP3 H287378 2.249 3.103 11.839 2.6029 -0.1880 -1.7560 43602TIP3 OH287379 9.206 3.744 3.777 0.2546 0.5404 0.1258 43602TIP3 H187380 9.158 3.724 3.697 -1.9883 1.5115 1.1438 43602TIP3 H287381 9.204 3.840 3.783 -0.7056 0.4523 1.9258 43603TIP3 OH287382 6.998 5.636 1.553 0.0649 0.0490 0.3392 43603TIP3 H187383 7.017 5.608 1.642 -0.7091 -1.9991 -0.1028 43603TIP3 H287384 6.940 5.712 1.563 -0.5010 -0.5289 1.5775 43604TIP3 OH287385 8.858 2.841 10.339 -1.0184 -0.6396 -0.9584 43604TIP3 H187386 8.794 2.775 10.312 -2.7440 0.2721 0.6725 43604TIP3 H287387 8.849 2.845 10.434 1.1041 -0.0574 -0.7477 43605TIP3 OH287388 6.607 4.797 10.318 0.2515 0.5019 -0.0910 43605TIP3 H187389 6.606 4.713 10.273 0.3210 -0.0630 0.9381 43605TIP3 H287390 6.654 4.855 10.258 1.4201 -0.5305 -0.2196 43606TIP3 OH287391 6.125 1.219 10.361 -0.6640 0.4325 -0.3739 43606TIP3 H187392 6.147 1.146 10.419 -1.6512 0.9408 0.6884 43606TIP3 H287393 6.203 1.274 10.362 0.1150 -0.6191 -1.2371 43607TIP3 OH287394 5.038 9.047 2.732 -0.0485 0.3543 -0.2830 43607TIP3 H187395 5.096 9.106 2.780 0.7038 1.5316 -2.5063 43607TIP3 H287396 5.065 8.959 2.759 2.2465 0.8982 -0.6350 43608TIP3 OH287397 0.876 8.787 9.279 0.1663 -0.3019 -0.3175 43608TIP3 H187398 0.902 8.879 9.268 -2.5843 0.5134 -0.8495 43608TIP3 H287399 0.871 8.753 9.190 -1.8109 0.0255 -0.3839 43609TIP3 OH287400 3.304 8.230 8.531 0.6297 0.2729 0.0195 43609TIP3 H187401 3.363 8.161 8.502 1.0596 1.2122 -1.4653 43609TIP3 H287402 3.252 8.251 8.454 -0.0173 1.0907 0.6589 43610TIP3 OH287403 3.445 3.920 10.533 -0.4874 -0.0472 -0.4433 43610TIP3 H187404 3.459 3.868 10.454 0.9217 1.1870 -1.0641 43610TIP3 H287405 3.392 3.994 10.504 0.0965 0.4499 -0.2770 43611TIP3 OH287406 6.144 10.588 10.154 0.1819 -0.4883 0.2155 43611TIP3 H187407 6.113 10.667 10.111 -0.0235 -1.5194 -1.6486 43611TIP3 H287408 6.200 10.619 10.226 0.5267 1.3185 -0.7912 43612TIP3 OH287409 11.682 4.911 3.443 0.3470 0.5240 -0.3268 43612TIP3 H187410 11.678 4.874 3.355 0.8667 0.9233 -0.5202 43612TIP3 H287411 11.687 4.834 3.500 -0.0704 0.2620 -0.6355 43613TIP3 OH287412 9.835 9.037 10.962 -0.3038 0.3596 0.3801 43613TIP3 H187413 9.825 9.064 11.053 -1.2587 2.1461 -0.1969 43613TIP3 H287414 9.854 9.118 10.915 -1.8052 -0.1715 -1.2751 43614TIP3 OH287415 3.428 4.785 11.704 0.2195 -0.4323 -0.1270 43614TIP3 H187416 3.403 4.767 11.613 2.6815 -0.3793 -0.8964 43614TIP3 H287417 3.395 4.873 11.721 -1.4378 -0.9618 -0.4784 43615TIP3 OH287418 3.310 5.241 5.328 -0.1374 0.1076 -0.5496 43615TIP3 H187419 3.325 5.152 5.359 0.2557 1.2646 3.1144 43615TIP3 H287420 3.217 5.243 5.306 -0.3597 -0.9803 0.2010 43616TIP3 OH287421 1.791 6.374 9.079 -0.6715 0.1640 0.4842 43616TIP3 H187422 1.827 6.380 9.168 -2.1171 0.1258 1.1123 43616TIP3 H287423 1.712 6.428 9.082 -0.4540 0.6047 -0.9555 43617TIP3 OH287424 9.370 8.688 3.721 -0.4555 -0.1989 0.0605 43617TIP3 H187425 9.407 8.639 3.648 1.2155 1.9125 -0.5891 43617TIP3 H287426 9.307 8.748 3.681 -1.0461 -0.4400 0.6111 43618TIP3 OH287427 2.862 4.633 11.050 0.0538 -0.0159 0.0705 43618TIP3 H187428 2.828 4.715 11.014 0.1868 0.0554 0.1049 43618TIP3 H287429 2.946 4.620 11.004 -0.4279 -0.6400 -0.6520 43619TIP3 OH287430 3.372 1.848 9.271 0.2150 0.0078 0.3136 43619TIP3 H187431 3.278 1.834 9.266 -0.2172 2.6708 -2.7824 43619TIP3 H287432 3.408 1.793 9.201 0.5665 0.9368 -0.2681 43620TIP3 OH287433 11.146 10.423 0.297 -0.5221 -0.2595 0.4369 43620TIP3 H187434 11.234 10.401 0.266 0.5381 0.5289 2.6733 43620TIP3 H287435 11.116 10.343 0.340 -1.2177 -0.7475 -0.9088 43621TIP3 OH287436 5.108 9.376 3.134 0.6713 0.4100 -0.0045 43621TIP3 H187437 5.170 9.338 3.071 -0.6339 -1.9858 0.0515 43621TIP3 H287438 5.059 9.441 3.084 1.6149 0.6454 -0.6549 43622TIP3 OH287439 3.543 2.494 2.903 0.2848 -0.4083 0.1162 43622TIP3 H187440 3.465 2.549 2.890 1.4169 1.4246 0.7324 43622TIP3 H287441 3.542 2.474 2.997 2.3830 2.6854 0.9471 43623TIP3 OH287442 0.330 9.579 0.629 -0.3920 -0.5180 0.0005 43623TIP3 H187443 0.307 9.645 0.564 -0.1499 -0.3666 0.0668 43623TIP3 H287444 0.410 9.612 0.670 1.1674 -2.0222 -1.6565 43624TIP3 OH287445 5.978 4.008 4.219 -0.8626 -0.2316 0.0310 43624TIP3 H187446 5.948 3.964 4.139 0.6872 -0.0061 -0.6889 43624TIP3 H287447 6.014 4.091 4.190 1.6078 -0.9878 0.6652 43625TIP3 OH287448 0.631 5.761 0.833 -0.4892 -0.0012 0.0379 43625TIP3 H187449 0.631 5.724 0.745 -1.4680 -0.4190 0.2014 43625TIP3 H287450 0.703 5.825 0.832 -1.1963 0.8243 -1.4166 43626TIP3 OH287451 10.175 3.010 9.150 -0.4192 -0.0593 -0.5393 43626TIP3 H187452 10.207 2.942 9.209 -1.2283 1.0735 1.3090 43626TIP3 H287453 10.237 3.082 9.160 -1.6906 0.9334 0.6145 43627TIP3 OH287454 1.284 11.349 12.941 0.0986 0.0417 -0.1391 43627TIP3 H187455 1.308 11.442 12.937 -0.4420 0.1549 -1.1322 43627TIP3 H287456 1.211 11.347 13.003 0.8827 0.0906 0.8083 43628TIP3 OH287457 3.482 1.951 10.139 -0.2877 -0.1748 0.2296 43628TIP3 H187458 3.518 1.869 10.173 -1.2637 -0.6357 0.1803 43628TIP3 H287459 3.397 1.960 10.183 0.7606 2.0213 2.0855 43629TIP3 OH287460 6.695 5.064 0.823 -0.2658 -0.3883 0.1580 43629TIP3 H187461 6.661 5.084 0.736 1.9278 -0.0059 -0.6765 43629TIP3 H287462 6.651 5.127 0.880 -0.6583 0.3384 -0.9095 43630TIP3 OH287463 3.242 2.018 11.594 -0.0256 0.3312 1.1006 43630TIP3 H187464 3.270 1.939 11.641 -0.1825 0.6547 1.7379 43630TIP3 H287465 3.295 2.018 11.514 -1.1868 -1.3132 0.2698 43631TIP3 OH287466 8.560 1.863 12.725 -0.6242 0.3525 0.1212 43631TIP3 H187467 8.485 1.913 12.692 0.6537 0.3799 -3.1214 43631TIP3 H287468 8.622 1.930 12.754 -0.3811 0.4996 -0.7289 43632TIP3 OH287469 4.870 5.354 5.009 0.5814 -0.3060 -0.0815 43632TIP3 H187470 4.928 5.310 5.071 0.3673 0.1067 0.4226 43632TIP3 H287471 4.868 5.445 5.039 -1.2527 -0.5311 0.6432 43633TIP3 OH287472 0.369 10.736 9.309 -0.2757 -0.4448 0.5568 43633TIP3 H187473 0.399 10.648 9.287 -1.0824 0.1112 -3.6110 43633TIP3 H287474 0.277 10.738 9.283 0.3469 2.2144 -2.0225 43634TIP3 OH287475 4.161 8.735 0.872 -0.2041 0.1804 0.4820 43634TIP3 H187476 4.252 8.764 0.872 0.2857 -1.2238 1.5903 43634TIP3 H287477 4.110 8.814 0.892 0.7165 1.0613 -0.5441 43635TIP3 OH287478 9.616 1.966 0.186 -0.2119 -0.3222 0.1481 43635TIP3 H187479 9.577 2.022 0.119 2.4617 -0.9800 -2.1697 43635TIP3 H287480 9.609 1.878 0.149 0.3874 -0.8386 1.2411 43636TIP3 OH287481 6.846 9.214 1.414 -0.6143 -0.4728 0.0358 43636TIP3 H187482 6.909 9.190 1.346 -1.0739 1.5245 -1.1637 43636TIP3 H287483 6.788 9.138 1.421 0.0263 -1.0948 -1.0833 43637TIP3 OH287484 1.400 9.340 10.240 0.0854 -0.1028 0.0410 43637TIP3 H187485 1.329 9.315 10.180 0.0470 1.2255 -0.5145 43637TIP3 H287486 1.456 9.397 10.187 0.5054 0.4296 1.0363 43638TIP3 OH287487 8.796 0.162 11.131 0.2750 0.3227 -0.6829 43638TIP3 H187488 8.799 0.255 11.105 1.3198 1.0962 1.9098 43638TIP3 H287489 8.887 0.142 11.155 0.0689 -1.4210 -1.2805 43639TIP3 OH287490 5.677 10.956 9.088 -0.2601 -0.4805 -0.0511 43639TIP3 H187491 5.686 11.025 9.022 0.7146 -1.8129 -1.3811 43639TIP3 H287492 5.598 10.908 9.061 -0.4402 -0.4209 0.3628 43640TIP3 OH287493 7.355 3.993 9.548 -0.2564 -0.3411 0.5981 43640TIP3 H187494 7.438 4.041 9.545 0.1660 -0.9285 2.0965 43640TIP3 H287495 7.295 4.046 9.497 0.7895 0.6015 0.3053 43641TIP3 OH287496 8.600 1.583 1.845 0.0898 -0.1444 -0.0773 43641TIP3 H187497 8.554 1.544 1.920 0.7186 0.1826 0.4963 43641TIP3 H287498 8.692 1.562 1.860 0.1102 -1.0025 -1.3450 43642TIP3 OH287499 7.593 4.888 2.032 -0.2924 -0.4368 0.1816 43642TIP3 H187500 7.556 4.897 1.944 1.0961 -1.1343 -0.5203 43642TIP3 H287501 7.590 4.977 2.069 -1.1380 -0.1889 -0.4531 43643TIP3 OH287502 10.918 7.180 0.410 0.1855 0.2805 -0.2469 43643TIP3 H187503 10.852 7.117 0.438 1.8722 -1.2090 0.5573 43643TIP3 H287504 10.908 7.185 0.315 0.1434 -1.3804 -0.3575 43644TIP3 OH287505 6.712 3.934 3.783 0.2177 0.5335 0.2053 43644TIP3 H187506 6.764 3.903 3.708 -2.6850 -2.8272 -0.6589 43644TIP3 H287507 6.727 3.869 3.851 -0.8735 0.9581 0.8669 43645TIP3 OH287508 9.700 2.341 12.318 -0.2298 0.2550 0.5776 43645TIP3 H187509 9.666 2.360 12.230 -0.7215 -1.6502 0.3126 43645TIP3 H287510 9.789 2.376 12.317 0.0935 -0.5068 -1.0078 43646TIP3 OH287511 9.728 1.522 3.496 0.2030 0.0359 0.4109 43646TIP3 H187512 9.763 1.560 3.416 -0.0142 -0.3891 0.1091 43646TIP3 H287513 9.784 1.446 3.514 0.1948 0.0748 0.6077 43647TIP3 OH287514 11.219 7.649 2.485 0.4703 -0.6988 0.2573 43647TIP3 H187515 11.140 7.682 2.528 0.5590 -0.3168 0.1330 43647TIP3 H287516 11.256 7.726 2.440 0.6805 -0.9670 -0.0362 43648TIP3 OH287517 11.712 6.070 10.659 -0.6264 0.3188 -0.0028 43648TIP3 H187518 11.762 5.995 10.629 -0.7809 -0.0306 0.5947 43648TIP3 H287519 11.672 6.106 10.580 0.2877 0.4041 -0.4386 43649TIP3 OH287520 9.219 7.661 10.926 -0.0446 0.2739 -0.3588 43649TIP3 H187521 9.245 7.748 10.955 -2.3279 1.3709 -1.3706 43649TIP3 H287522 9.298 7.624 10.887 1.4441 1.1182 1.6937 43650TIP3 OH287523 10.103 6.518 10.719 -0.9690 0.1125 0.0794 43650TIP3 H187524 10.129 6.571 10.644 1.1188 -0.0636 0.6434 43650TIP3 H287525 10.153 6.437 10.709 -0.2731 0.2827 1.9102 43651TIP3 OH287526 7.886 10.839 8.923 -0.0402 0.2803 -0.5025 43651TIP3 H187527 7.807 10.850 8.870 -0.0838 1.5452 -0.2037 43651TIP3 H287528 7.889 10.746 8.943 -1.5170 0.2365 -0.4238 43652TIP3 OH287529 9.040 1.751 2.700 -0.2199 0.0470 0.5040 43652TIP3 H187530 8.996 1.815 2.758 -1.4423 -0.4966 0.2021 43652TIP3 H287531 9.083 1.805 2.634 -1.9831 0.5577 -0.2697 43653TIP3 OH287532 10.630 6.030 12.985 0.0566 0.0017 -0.0813 43653TIP3 H187533 10.586 5.987 13.058 -2.6984 1.3944 -0.7979 43653TIP3 H287534 10.664 5.958 12.932 -1.4962 -1.1996 0.4606 43654TIP3 OH287535 9.649 7.284 9.725 -0.5593 0.3856 -0.4841 43654TIP3 H187536 9.582 7.339 9.685 0.0844 0.9439 -0.8266 43654TIP3 H287537 9.606 7.200 9.738 -1.1081 0.5050 -1.3920 43655TIP3 OH287538 1.031 1.676 4.369 0.5921 0.5857 -0.1856 43655TIP3 H187539 0.954 1.707 4.418 -0.4104 -1.5186 -0.3376 43655TIP3 H287540 1.088 1.638 4.436 0.1996 -0.3589 -0.3710 43656TIP3 OH287541 7.170 3.127 12.009 0.6640 -0.0686 -0.0032 43656TIP3 H187542 7.219 3.151 11.931 -2.3743 1.7563 -1.5484 43656TIP3 H287543 7.229 3.071 12.059 3.9969 1.4614 -1.9119 43657TIP3 OH287544 3.526 9.789 10.931 -0.3684 0.2626 0.3569 43657TIP3 H187545 3.619 9.773 10.916 -0.4758 0.8043 -1.0125 43657TIP3 H287546 3.499 9.844 10.858 -2.1297 -1.1907 -0.1470 43658TIP3 OH287547 7.537 6.506 12.691 0.1247 -0.1485 -0.1530 43658TIP3 H187548 7.475 6.535 12.624 -0.2378 -1.3945 -0.3735 43658TIP3 H287549 7.595 6.445 12.646 -0.4722 -1.4366 0.7827 43659TIP3 OH287550 1.428 9.448 9.597 -0.5693 -0.0759 0.2514 43659TIP3 H187551 1.522 9.440 9.614 -0.3894 0.0055 -0.6646 43659TIP3 H287552 1.390 9.372 9.641 -0.1331 0.1384 1.0228 43660TIP3 OH287553 1.887 1.072 12.138 -0.3750 0.3177 0.1084 43660TIP3 H187554 1.898 1.010 12.065 0.8194 0.4559 0.1518 43660TIP3 H287555 1.976 1.096 12.163 -0.8059 2.1895 -0.0115 43661TIP3 OH287556 10.799 11.077 4.252 0.2639 0.0317 0.4113 43661TIP3 H187557 10.850 11.011 4.205 -1.2674 0.0041 -1.3053 43661TIP3 H287558 10.710 11.041 4.255 -0.4126 1.6151 0.2270 43662TIP3 OH287559 4.327 0.878 1.968 0.1855 0.3831 -0.1285 43662TIP3 H187560 4.281 0.849 2.046 0.8687 1.5195 0.7353 43662TIP3 H287561 4.410 0.913 2.000 0.6664 0.4967 -1.4098 43663TIP3 OH287562 0.478 6.131 11.906 -0.4797 -0.3404 0.9957 43663TIP3 H187563 0.478 6.227 11.908 0.8673 -0.2180 -1.4948 43663TIP3 H287564 0.389 6.107 11.883 -0.5139 0.3730 0.3549 43664TIP3 OH287565 2.024 7.755 9.392 0.0518 -0.4353 0.3137 43664TIP3 H187566 2.028 7.667 9.431 -3.3347 -1.5392 -1.4240 43664TIP3 H287567 1.946 7.794 9.431 0.6993 1.2734 -0.0488 43665TIP3 OH287568 6.833 6.205 2.403 -0.0895 -0.1631 0.6901 43665TIP3 H187569 6.812 6.173 2.490 1.2225 -0.7756 0.8093 43665TIP3 H287570 6.810 6.298 2.404 -1.7182 -0.5451 1.1108 43666TIP3 OH287571 3.035 6.622 2.108 0.3787 0.0402 -0.7918 43666TIP3 H187572 3.043 6.625 2.203 -3.3690 0.5349 -0.3294 43666TIP3 H287573 3.099 6.686 2.076 2.2747 -0.7181 1.2840 43667TIP3 OH287574 3.941 9.319 11.870 0.1403 0.6338 -0.0352 43667TIP3 H187575 3.899 9.289 11.789 1.8054 1.2220 -1.1663 43667TIP3 H287576 3.869 9.329 11.931 -0.9471 -1.9593 -0.7322 43668TIP3 OH287577 5.802 4.357 3.306 0.6576 0.0913 -0.0355 43668TIP3 H187578 5.743 4.286 3.330 -1.1527 1.6814 0.5244 43668TIP3 H287579 5.781 4.376 3.215 0.7299 0.2651 -0.0166 43669TIP3 OH287580 4.084 1.976 10.589 0.1895 -0.5878 0.2568 43669TIP3 H187581 4.102 1.950 10.499 -0.0954 0.1842 -0.0394 43669TIP3 H287582 4.086 2.072 10.587 -0.5024 -0.5435 0.9200 43670TIP3 OH287583 7.372 2.117 9.851 -0.7121 -0.3265 -0.4979 43670TIP3 H187584 7.304 2.175 9.816 0.8047 0.7699 -1.7571 43670TIP3 H287585 7.324 2.056 9.908 -2.6882 0.6004 -1.0701 43671TIP3 OH287586 3.576 0.427 11.745 0.1474 0.4288 0.2638 43671TIP3 H187587 3.661 0.467 11.760 -0.1577 1.8208 -1.4214 43671TIP3 H287588 3.589 0.334 11.762 1.8636 0.6911 0.4924 43672TIP3 OH287589 2.364 11.795 9.429 -0.1616 -0.3494 0.0766 43672TIP3 H187590 2.305 11.719 9.435 -0.6951 0.0717 0.1944 43672TIP3 H287591 2.346 11.832 9.343 0.9241 -1.0189 -0.4594 43673TIP3 OH287592 5.698 4.150 4.146 -0.2123 -0.4866 -0.0478 43673TIP3 H187593 5.671 4.242 4.137 0.5627 -0.2689 -0.2635 43673TIP3 H287594 5.697 4.117 4.056 -1.2217 -0.9132 0.1120 43674TIP3 OH287595 6.074 5.873 9.980 -0.7600 -0.2632 -0.3929 43674TIP3 H187596 5.990 5.909 10.007 -0.3483 0.3290 0.1026 43674TIP3 H287597 6.098 5.812 10.049 -1.3184 -1.3002 -1.0896 43675TIP3 OH287598 0.233 11.537 11.743 -0.3037 -0.2179 0.1468 43675TIP3 H187599 0.196 11.449 11.754 -0.9132 0.1546 1.2643 43675TIP3 H287600 0.295 11.546 11.816 -0.6826 0.4854 0.3949 43676TIP3 OH287601 2.961 11.651 8.698 -0.5649 -0.4069 -0.4900 43676TIP3 H187602 2.910 11.609 8.629 -0.4441 2.1238 -2.2455 43676TIP3 H287603 3.046 11.608 8.696 0.0250 0.7220 -3.1643 43677TIP3 OH287604 11.404 11.203 3.897 0.8230 0.3527 -0.0729 43677TIP3 H187605 11.476 11.144 3.874 0.2517 -0.0452 -0.8465 43677TIP3 H287606 11.377 11.242 3.815 -2.3841 -2.3755 -0.5404 43678TIP3 OH287607 3.875 7.153 3.499 -0.1912 -0.0298 -0.0435 43678TIP3 H187608 3.839 7.124 3.415 0.5871 0.4560 -0.5618 43678TIP3 H287609 3.905 7.073 3.542 -0.3395 -0.2538 -0.3565 43679TIP3 OH287610 0.473 6.759 2.298 -0.2308 -0.6594 -0.6328 43679TIP3 H187611 0.394 6.715 2.328 0.1191 -1.5621 -1.0255 43679TIP3 H287612 0.521 6.693 2.248 1.0499 -0.2891 0.0713 43680TIP3 OH287613 4.355 1.351 11.530 0.1393 -0.6970 0.0346 43680TIP3 H187614 4.365 1.256 11.535 -0.2367 -0.7178 0.3820 43680TIP3 H287615 4.441 1.385 11.556 -0.5370 -0.8768 2.8004 43681TIP3 OH287616 2.757 6.665 0.982 -0.2372 -0.2007 0.3889 43681TIP3 H187617 2.777 6.575 1.007 -0.4363 -0.2761 0.2759 43681TIP3 H287618 2.746 6.662 0.887 -4.0350 -0.8323 0.7046 43682TIP3 OH287619 2.878 9.424 0.929 0.9023 -0.7247 -0.0141 43682TIP3 H187620 2.877 9.507 0.975 -0.1003 -0.6157 -0.2156 43682TIP3 H287621 2.819 9.367 0.979 3.1945 -2.0172 1.3587 43683TIP3 OH287622 11.154 3.493 2.377 -0.1650 0.4520 0.3151 43683TIP3 H187623 11.237 3.457 2.407 -0.2044 0.7781 0.8225 43683TIP3 H287624 11.121 3.544 2.451 0.0415 1.8029 -0.4755 43684TIP3 OH287625 8.586 8.245 11.966 -0.0217 -0.2706 -0.6569 43684TIP3 H187626 8.636 8.203 11.896 0.6046 1.6284 -1.4313 43684TIP3 H287627 8.621 8.206 12.047 1.1100 -0.6244 -1.2883 43685TIP3 OH287628 6.475 1.067 0.993 0.0962 -0.3135 0.0865 43685TIP3 H187629 6.433 1.023 1.067 -1.1870 1.4572 0.4598 43685TIP3 H287630 6.514 1.146 1.030 1.0001 -0.3112 -0.8343 43686TIP3 OH287631 7.461 6.865 3.241 0.0465 0.3980 -0.1563 43686TIP3 H187632 7.406 6.872 3.163 0.4907 -0.9546 -0.6391 43686TIP3 H287633 7.401 6.839 3.311 -0.2575 1.0328 -0.1734 43687TIP3 OH287634 11.026 11.597 12.838 0.1141 0.1902 0.1822 43687TIP3 H187635 10.974 11.566 12.913 -0.4565 0.0841 -0.2520 43687TIP3 H287636 11.117 11.595 12.870 -0.2423 1.6916 1.4248 43688TIP3 OH287637 8.298 4.785 12.213 -0.4514 0.1352 0.3382 43688TIP3 H187638 8.246 4.853 12.172 1.2376 0.8098 -0.7825 43688TIP3 H287639 8.234 4.727 12.254 -1.9379 2.4215 1.4291 43689TIP3 OH287640 8.907 11.189 11.117 0.0985 -0.0511 -0.8360 43689TIP3 H187641 8.885 11.233 11.034 -1.7205 1.0156 0.1394 43689TIP3 H287642 8.824 11.151 11.146 -0.2053 2.4759 2.1088 43690TIP3 OH287643 2.076 8.767 1.389 -0.3493 0.3680 -1.2212 43690TIP3 H187644 2.009 8.742 1.325 -0.5194 -2.3390 -0.1189 43690TIP3 H287645 2.155 8.720 1.361 -0.4291 -0.8646 0.4843 43691TIP3 OH287646 2.114 0.514 11.645 0.2012 0.7272 -0.3437 43691TIP3 H187647 2.095 0.461 11.722 0.3166 -0.7844 -1.3010 43691TIP3 H287648 2.028 0.531 11.606 -0.1555 3.7683 1.4528 43692TIP3 OH287649 6.189 9.686 12.413 -0.3959 0.2317 -0.3739 43692TIP3 H187650 6.161 9.775 12.391 1.0995 0.7506 -0.2633 43692TIP3 H287651 6.271 9.698 12.462 -0.9567 -1.1395 0.9854 43693TIP3 OH287652 2.662 11.260 9.569 -0.2435 0.3531 0.4152 43693TIP3 H187653 2.618 11.239 9.487 -0.1594 0.1766 0.4154 43693TIP3 H287654 2.750 11.285 9.543 0.2036 -0.9840 0.5518 43694TIP3 OH287655 4.074 7.434 4.042 0.1134 -0.2446 -0.4056 43694TIP3 H187656 4.130 7.483 3.981 0.8216 -1.2640 -0.5981 43694TIP3 H287657 4.069 7.347 4.004 -0.1426 -0.6590 0.5599 43695TIP3 OH287658 6.805 10.351 3.709 0.5782 -0.1159 0.3486 43695TIP3 H187659 6.847 10.268 3.688 0.0752 -0.0801 -0.8921 43695TIP3 H287660 6.785 10.390 3.624 0.2545 0.9998 0.9118 43696TIP3 OH287661 8.772 11.633 1.870 -0.0966 0.1455 0.7122 43696TIP3 H187662 8.771 11.691 1.794 -1.0265 -0.7614 -0.0072 43696TIP3 H287663 8.864 11.624 1.893 0.3322 -0.5459 -1.1034 43697TIP3 OH287664 10.277 4.265 4.259 -0.0602 0.0592 0.3162 43697TIP3 H187665 10.207 4.252 4.195 -0.3331 0.0902 0.6034 43697TIP3 H287666 10.231 4.278 4.342 0.2900 -0.0490 0.5299 43698TIP3 OH287667 5.954 5.065 0.975 0.3481 0.0195 0.3468 43698TIP3 H187668 5.918 4.977 0.968 -0.4956 0.3734 0.1359 43698TIP3 H287669 5.969 5.077 1.069 -4.5247 1.5122 1.2384 43699TIP3 OH287670 2.300 10.957 9.054 -0.2302 -0.2284 -0.2026 43699TIP3 H187671 2.322 10.878 9.004 -0.6719 0.2133 -1.1239 43699TIP3 H287672 2.229 10.997 9.004 0.0279 0.7866 0.2255 43700TIP3 OH287673 5.544 4.298 11.918 0.4062 -0.0839 -0.0743 43700TIP3 H187674 5.593 4.374 11.950 0.0223 -0.6556 2.0539 43700TIP3 H287675 5.464 4.299 11.969 -0.1552 -1.2489 -0.9015 43701TIP3 OH287676 4.485 10.969 9.786 0.1171 -0.0946 0.3462 43701TIP3 H187677 4.428 10.914 9.732 0.5928 0.0829 -0.3495 43701TIP3 H287678 4.426 11.034 9.824 0.0709 1.2706 -1.8696 43702TIP3 OH287679 6.190 4.690 9.328 -0.0727 0.4134 -0.1992 43702TIP3 H187680 6.217 4.661 9.241 -2.0052 -1.1835 -0.3507 43702TIP3 H287681 6.146 4.774 9.313 -2.6232 -0.9947 -1.2471 43703TIP3 OH287682 4.222 7.616 9.846 0.1658 -0.5134 -0.3846 43703TIP3 H187683 4.201 7.596 9.937 -0.0367 0.2574 -0.2578 43703TIP3 H287684 4.274 7.696 9.850 -0.1902 -0.2435 -0.9685 43704TIP3 OH287685 10.605 9.154 11.978 0.3098 -0.0671 0.1581 43704TIP3 H187686 10.538 9.169 11.911 0.8274 -0.5575 -0.4742 43704TIP3 H287687 10.659 9.083 11.943 0.2263 -0.7516 1.3609 43705TIP3 OH287688 6.107 3.045 3.153 0.0170 0.0427 0.3298 43705TIP3 H187689 6.015 3.059 3.134 0.1589 0.1699 -0.2885 43705TIP3 H287690 6.118 2.950 3.151 0.5200 0.0389 -2.8274 43706TIP3 OH287691 10.572 6.531 10.911 0.1654 -0.2186 0.6504 43706TIP3 H187692 10.578 6.612 10.860 0.6056 -0.7980 -0.2308 43706TIP3 H287693 10.478 6.515 10.919 0.0415 0.7834 1.5059 43707TIP3 OH287694 9.775 5.374 1.136 1.0028 -0.0039 -0.1941 43707TIP3 H187695 9.782 5.280 1.152 2.2772 -0.0234 -0.7324 43707TIP3 H287696 9.857 5.397 1.092 -0.1450 0.9741 -1.9680 43708TIP3 OH287697 5.225 10.632 1.447 -0.8137 -0.9631 0.1007 43708TIP3 H187698 5.231 10.727 1.439 -1.6199 -0.9521 -0.5340 43708TIP3 H287699 5.136 10.611 1.420 0.0734 -2.1258 -2.2230 43709TIP3 OH287700 0.588 1.256 9.156 0.4402 0.0865 0.8173 43709TIP3 H187701 0.626 1.341 9.180 0.9535 -0.1237 0.7677 43709TIP3 H287702 0.494 1.272 9.153 0.5668 0.7963 0.2553 43710TIP3 OH287703 9.084 5.266 8.829 0.6414 -0.1295 -0.2744 43710TIP3 H187704 9.017 5.211 8.788 0.3839 -0.5606 0.6923 43710TIP3 H287705 9.069 5.256 8.923 3.4769 -2.0899 0.0970 43711TIP3 OH287706 10.099 3.171 9.388 0.1711 -0.2817 0.5502 43711TIP3 H187707 10.178 3.204 9.344 -0.0305 -0.1755 0.2665 43711TIP3 H287708 10.132 3.110 9.454 0.5311 0.3170 0.9229 43712TIP3 OH287709 8.053 10.416 10.693 -0.0139 0.1173 0.1139 43712TIP3 H187710 8.001 10.336 10.700 -1.0959 0.7899 0.0634 43712TIP3 H287711 8.040 10.461 10.777 2.2740 -0.7148 0.9761 43713TIP3 OH287712 6.621 1.439 2.688 -0.4701 0.5813 -0.3024 43713TIP3 H187713 6.644 1.532 2.685 -1.9326 0.9396 -1.3261 43713TIP3 H287714 6.608 1.422 2.782 0.2670 1.2702 -0.0553 43714TIP3 OH287715 11.274 2.468 13.077 -0.1707 0.5184 -0.2425 43714TIP3 H187716 11.223 2.437 13.152 -0.3763 -2.3162 -1.3881 43714TIP3 H287717 11.355 2.417 13.080 -0.7925 -0.8050 -2.6362 43715TIP3 OH287718 4.983 4.393 4.240 0.0133 0.0983 -0.0116 43715TIP3 H187719 4.934 4.311 4.234 -0.2243 0.3063 -1.1285 43715TIP3 H287720 5.075 4.367 4.233 -0.1068 0.0092 -1.7821 43716TIP3 OH287721 3.111 7.308 12.444 -0.3165 -0.0453 0.5031 43716TIP3 H187722 3.125 7.387 12.391 -1.8589 -0.5011 -0.6621 43716TIP3 H287723 3.079 7.341 12.528 0.3368 0.6135 0.5063 43717TIP3 OH287724 2.356 2.858 11.240 -0.7389 0.0784 0.1032 43717TIP3 H187725 2.341 2.795 11.170 0.3137 0.1586 -0.2225 43717TIP3 H287726 2.421 2.816 11.296 0.4728 1.1047 -0.4709 43718TIP3 OH287727 11.664 7.037 4.269 0.0194 0.2672 0.0194 43718TIP3 H187728 11.711 7.035 4.352 -0.6355 -1.4086 0.3985 43718TIP3 H287729 11.681 6.952 4.229 -3.2692 -0.8184 0.5822 43719TIP3 OH287730 0.880 2.962 8.329 -0.2615 0.2225 -0.4452 43719TIP3 H187731 0.815 2.921 8.387 0.1492 -0.2087 -0.2800 43719TIP3 H287732 0.836 2.971 8.245 -0.9551 1.0909 -0.0015 43720TIP3 OH287733 9.503 7.663 11.039 0.3246 0.2303 -0.3157 43720TIP3 H187734 9.591 7.627 11.026 -0.2836 -1.0866 -1.0788 43720TIP3 H287735 9.501 7.741 10.984 -0.1645 -1.8372 -3.5017 43721TIP3 OH287736 6.363 7.101 2.975 -0.5924 0.2053 -0.1303 43721TIP3 H187737 6.396 7.165 2.912 -0.0968 -0.2729 -0.3644 43721TIP3 H287738 6.337 7.154 3.051 -0.5774 0.7222 -0.4792 43722TIP3 OH287739 6.673 6.575 9.272 -0.1078 -0.5794 0.2967 43722TIP3 H187740 6.606 6.626 9.228 -1.3859 -1.4817 1.1509 43722TIP3 H287741 6.628 6.498 9.306 1.1763 -0.8089 1.6251 43723TIP3 OH287742 11.452 1.039 0.479 0.4201 -0.0046 0.0195 43723TIP3 H187743 11.447 0.985 0.558 2.3628 -2.4215 -1.3503 43723TIP3 H287744 11.361 1.061 0.459 -0.3605 -1.7966 1.3446 43724TIP3 OH287745 11.534 10.780 0.688 0.6272 -0.1226 -0.1985 43724TIP3 H187746 11.622 10.746 0.673 0.4364 -0.7538 0.1168 43724TIP3 H287747 11.524 10.849 0.623 0.6494 -1.3162 -1.5034 43725TIP3 OH287748 3.917 2.973 11.683 -0.2350 -0.6992 -0.5147 43725TIP3 H187749 3.832 3.005 11.651 -1.6409 -2.8785 0.7694 43725TIP3 H287750 3.922 3.006 11.773 0.1452 -0.8299 -0.4911 43726TIP3 OH287751 7.244 3.923 10.488 0.4916 -0.3045 -0.1837 43726TIP3 H187752 7.281 3.917 10.400 0.7664 0.2655 -0.1134 43726TIP3 H287753 7.228 3.833 10.514 -0.1954 -0.4493 -1.0768 43727TIP3 OH287754 7.337 4.638 1.515 -0.2791 0.5348 -0.2112 43727TIP3 H187755 7.246 4.628 1.542 0.0336 1.8529 1.5013 43727TIP3 H287756 7.333 4.665 1.424 -1.7540 2.6303 0.3969 43728TIP3 OH287757 5.765 10.743 1.271 -0.1375 0.0230 -0.0349 43728TIP3 H187758 5.834 10.737 1.337 0.0196 0.5971 -0.1469 43728TIP3 H287759 5.706 10.811 1.305 0.3788 0.9161 -0.8824 43729TIP3 OH287760 6.764 1.225 4.105 0.1531 0.0646 -0.6674 43729TIP3 H187761 6.743 1.231 4.198 0.1174 -0.9066 -0.6042 43729TIP3 H287762 6.859 1.222 4.101 0.1365 -0.9532 -0.5770 43730TIP3 OH287763 11.271 4.779 7.847 -0.5932 0.5800 -0.1453 43730TIP3 H187764 11.246 4.697 7.805 -0.0580 -0.3088 1.2006 43730TIP3 H287765 11.360 4.765 7.877 0.0789 2.2312 -1.2390 43731TIP3 OH287766 3.682 10.464 0.169 0.2110 -0.1879 -0.0083 43731TIP3 H187767 3.588 10.465 0.153 -0.4465 0.7751 3.1114 43731TIP3 H287768 3.719 10.516 0.098 -1.6226 -0.3948 -1.1724 43732TIP3 OH287769 9.091 2.169 0.621 0.2464 0.0167 0.2362 43732TIP3 H187770 9.153 2.162 0.693 -0.0944 -1.1466 0.4386 43732TIP3 H287771 9.076 2.078 0.592 1.6880 0.5376 -2.4605 43733TIP3 OH287772 11.128 11.389 10.657 -0.2731 0.3155 0.1301 43733TIP3 H187773 11.217 11.365 10.686 -1.1994 -2.2242 1.1737 43733TIP3 H287774 11.107 11.325 10.590 -2.0395 -0.4557 1.3451 43734TIP3 OH287775 2.843 9.437 4.223 0.4265 0.0991 -0.0457 43734TIP3 H187776 2.839 9.502 4.293 -0.6231 0.0176 -0.0235 43734TIP3 H287777 2.921 9.385 4.243 0.7618 0.7730 0.4349 43735TIP3 OH287778 1.145 6.310 10.234 -0.6432 -0.1908 0.3211 43735TIP3 H187779 1.150 6.333 10.141 -0.9359 1.1449 0.6093 43735TIP3 H287780 1.054 6.283 10.247 -0.7239 0.0639 0.3007 43736TIP3 OH287781 0.433 6.925 0.047 -0.5659 -0.1484 -0.2809 43736TIP3 H187782 0.448 7.012 0.086 -0.0119 -0.9427 1.3630 43736TIP3 H287783 0.432 6.866 0.122 0.0600 -1.7001 -1.4590 43737TIP3 OH287784 2.496 5.617 4.241 0.0235 0.4560 0.3696 43737TIP3 H187785 2.401 5.623 4.231 -0.0669 0.3944 1.1705 43737TIP3 H287786 2.529 5.698 4.201 -0.1800 -0.5086 -1.9458 43738TIP3 OH287787 0.213 5.006 2.431 0.1672 0.6933 -0.3084 43738TIP3 H187788 0.121 4.991 2.454 0.0921 0.8423 -0.5125 43738TIP3 H287789 0.243 4.923 2.395 0.4199 0.3025 0.7606 43739TIP3 OH287790 2.721 1.541 10.275 -0.2781 0.2649 0.1763 43739TIP3 H187791 2.650 1.569 10.332 0.2354 0.7412 0.6041 43739TIP3 H287792 2.678 1.500 10.201 -1.0711 1.7254 -0.2139 43740TIP3 OH287793 9.810 11.250 0.166 0.2590 -0.3342 0.4944 43740TIP3 H187794 9.770 11.316 0.109 1.1701 -1.0568 -1.0155 43740TIP3 H287795 9.752 11.174 0.159 1.3700 -1.0850 -1.0229 43741TIP3 OH287796 8.875 6.236 1.766 0.1019 -0.9828 0.3058 43741TIP3 H187797 8.961 6.261 1.732 0.9342 -0.2737 2.6944 43741TIP3 H287798 8.821 6.315 1.753 -0.4145 -1.5896 -1.6466 43742TIP3 OH287799 10.776 11.095 11.852 -0.4860 0.2472 0.2966 43742TIP3 H187800 10.717 11.114 11.925 0.1821 1.8981 0.4433 43742TIP3 H287801 10.807 11.180 11.823 1.8366 -0.5624 0.2109 43743TIP3 OH287802 8.799 9.066 12.510 -0.0650 0.5934 0.3856 43743TIP3 H187803 8.894 9.072 12.517 -0.0021 0.5093 -0.3511 43743TIP3 H287804 8.767 9.117 12.584 0.5525 1.1597 0.2784 43744TIP3 OH287805 5.465 10.818 11.638 0.2764 -0.7172 0.0533 43744TIP3 H187806 5.422 10.904 11.643 0.9785 -0.2361 -1.4795 43744TIP3 H287807 5.505 10.817 11.551 1.7434 -1.9179 0.7060 43745TIP3 OH287808 9.750 3.440 10.001 -0.1275 0.2636 0.5594 43745TIP3 H187809 9.792 3.526 9.999 0.1934 0.1080 0.4862 43745TIP3 H287810 9.708 3.431 9.915 0.3000 0.1241 0.3612 43746TIP3 OH287811 5.121 11.069 0.623 -0.6367 -0.5734 0.0325 43746TIP3 H187812 5.153 10.987 0.585 -1.2533 -1.1943 0.8263 43746TIP3 H287813 5.033 11.080 0.587 -0.0536 0.4949 -1.1748 43747TIP3 OH287814 0.753 5.466 0.122 0.4443 1.1152 -0.1115 43747TIP3 H187815 0.663 5.478 0.093 0.5279 0.8318 -0.4995 43747TIP3 H287816 0.749 5.388 0.179 0.5016 0.8931 -0.4085 43748TIP3 OH287817 4.043 6.628 10.980 0.5196 0.3996 0.4153 43748TIP3 H187818 4.022 6.539 10.952 0.6959 0.7760 -0.9557 43748TIP3 H287819 3.968 6.655 11.032 0.0465 -0.2214 0.0642 43749TIP3 OH287820 5.675 3.024 2.015 0.1026 0.1137 -0.5341 43749TIP3 H187821 5.717 3.069 1.942 2.3501 -0.0470 0.5645 43749TIP3 H287822 5.744 2.971 2.053 -1.1472 -0.2644 1.3494 43750TIP3 OH287823 11.379 1.679 4.973 0.0109 -0.6680 0.3372 43750TIP3 H187824 11.336 1.764 4.985 -0.2634 -1.0648 2.8544 43750TIP3 H287825 11.332 1.639 4.900 -0.6063 0.8862 -0.1632 43751TIP3 OH287826 4.211 9.074 1.903 -0.0664 -0.1247 -0.4293 43751TIP3 H187827 4.229 9.002 1.964 0.3938 1.3529 1.2621 43751TIP3 H287828 4.291 9.125 1.902 -0.7177 0.9220 -0.8098 43752TIP3 OH287829 1.954 1.054 8.817 -0.3551 -0.3902 0.4824 43752TIP3 H187830 1.957 1.093 8.730 0.4486 0.4922 0.8998 43752TIP3 H287831 1.925 1.124 8.875 1.6287 -0.1994 1.3246 43753TIP3 OH287832 4.230 5.339 0.660 0.5400 -0.2676 0.3841 43753TIP3 H187833 4.221 5.434 0.672 0.0859 -0.4996 2.2213 43753TIP3 H287834 4.162 5.301 0.716 0.3123 -1.6808 -0.7909 43754TIP3 OH287835 2.137 2.196 11.741 -0.5673 -0.0284 0.3035 43754TIP3 H187836 2.102 2.107 11.742 -1.2034 0.1525 -1.5881 43754TIP3 H287837 2.085 2.241 11.674 0.8547 1.2963 0.0448 43755TIP3 OH287838 10.751 8.117 7.851 0.0053 0.1585 -0.1979 43755TIP3 H187839 10.839 8.079 7.863 0.5783 1.6724 0.5920 43755TIP3 H287840 10.715 8.069 7.776 1.6968 -0.1609 -0.8657 43756TIP3 OH287841 1.602 7.379 12.955 -0.4480 0.0554 1.2595 43756TIP3 H187842 1.578 7.435 13.028 1.3645 0.3343 1.6723 43756TIP3 H287843 1.553 7.298 12.970 -1.2654 0.6645 1.9386 43757TIP3 OH287844 0.931 9.725 9.499 0.3193 0.2548 -0.2419 43757TIP3 H187845 0.896 9.800 9.452 -0.3981 1.0014 1.3903 43757TIP3 H287846 0.859 9.696 9.556 1.7949 0.9268 2.1386 43758TIP3 OH287847 11.738 11.131 2.186 0.7319 -0.2982 -0.0220 43758TIP3 H187848 11.718 11.145 2.279 -0.9571 1.1522 -0.5414 43758TIP3 H287849 11.796 11.055 2.185 1.2278 -0.0324 2.2514 43759TIP3 OH287850 11.334 7.735 13.070 0.0524 -0.1728 -0.0405 43759TIP3 H187851 11.250 7.733 13.024 -0.3104 -0.3753 0.6262 43759TIP3 H287852 11.313 7.708 13.160 1.0962 -1.9821 -0.2865 43760TIP3 OH287853 10.253 10.942 2.263 0.2354 -0.3620 0.3443 43760TIP3 H187854 10.213 10.897 2.338 1.5181 0.2239 1.4098 43760TIP3 H287855 10.197 10.918 2.189 0.3058 -2.9412 1.0263 43761TIP3 OH287856 10.731 10.575 11.102 1.0173 -0.3128 0.1562 43761TIP3 H187857 10.701 10.499 11.053 1.1125 -0.1542 -0.1504 43761TIP3 H287858 10.794 10.540 11.165 1.0974 -0.4792 -0.0172 43762TIP3 OH287859 2.292 11.368 8.289 -0.4773 0.6789 0.2459 43762TIP3 H187860 2.267 11.439 8.230 0.1008 0.6430 -0.0551 43762TIP3 H287861 2.385 11.354 8.271 -1.1832 -2.2356 -1.9542 43763TIP3 OH287862 4.733 0.500 4.914 -0.7680 0.4899 -0.2071 43763TIP3 H187863 4.769 0.418 4.880 -3.0789 -0.4708 -0.5168 43763TIP3 H287864 4.770 0.508 5.002 -0.0457 -0.5755 -0.3935 43764TIP3 OH287865 10.551 8.703 1.588 0.4383 0.5995 0.1551 43764TIP3 H187866 10.498 8.779 1.563 0.2554 0.3271 -0.3024 43764TIP3 H287867 10.573 8.661 1.505 0.9851 0.4497 0.3767 43765TIP3 OH287868 2.861 5.787 2.381 0.3521 0.3014 -0.2082 43765TIP3 H187869 2.876 5.700 2.418 2.1036 0.7871 0.3205 43765TIP3 H287870 2.838 5.771 2.289 2.3123 -0.6737 -0.5689 43766TIP3 OH287871 3.087 2.252 1.949 0.5348 0.4006 -0.0735 43766TIP3 H187872 3.151 2.214 2.009 0.8210 -0.6468 -1.0031 43766TIP3 H287873 3.094 2.346 1.962 1.5931 0.2495 0.5075 43767TIP3 OH287874 7.176 4.512 10.872 -0.1195 -0.0041 0.8584 43767TIP3 H187875 7.205 4.467 10.951 0.1598 -0.5727 0.4333 43767TIP3 H287876 7.177 4.445 10.804 -1.2430 0.2603 0.5602 43768TIP3 OH287877 0.224 0.003 10.373 0.3055 0.0826 -1.0598 43768TIP3 H187878 0.161 0.038 10.435 0.5269 -1.2455 -0.0504 43768TIP3 H287879 0.174 -0.007 10.291 -0.9972 -1.4233 -0.1585 43769TIP3 OH287880 8.198 3.096 8.833 -0.1210 0.2574 0.8006 43769TIP3 H187881 8.218 3.182 8.869 0.4514 0.1125 0.8511 43769TIP3 H287882 8.284 3.055 8.820 -0.2900 0.3157 -0.7476 43770TIP3 OH287883 11.119 1.623 13.131 -0.1285 0.2879 -0.3281 43770TIP3 H187884 11.060 1.680 13.180 -1.3260 0.1642 -1.5617 43770TIP3 H287885 11.200 1.672 13.124 -1.2213 2.0069 -1.6211 43771TIP3 OH287886 2.657 2.892 4.006 -0.5270 -0.3595 0.3146 43771TIP3 H187887 2.736 2.925 3.963 -0.6734 -1.2942 -0.7035 43771TIP3 H287888 2.585 2.942 3.967 -0.7601 -1.8534 -1.3066 43772TIP3 OH287889 1.940 10.370 9.364 -0.3426 0.4113 0.5378 43772TIP3 H187890 1.953 10.279 9.337 -0.3154 0.5089 0.2300 43772TIP3 H287891 2.029 10.405 9.374 -0.3283 0.9926 -1.2944 43773TIP3 OH287892 1.546 3.310 1.578 -0.3536 0.8668 0.6716 43773TIP3 H187893 1.631 3.335 1.542 0.3534 0.1857 1.8046 43773TIP3 H287894 1.565 3.287 1.669 -1.6694 0.2211 0.7963 43774TIP3 OH287895 9.951 6.564 8.171 -0.2319 0.1756 0.6200 43774TIP3 H187896 10.011 6.609 8.112 -1.1009 0.9203 0.2826 43774TIP3 H287897 10.002 6.491 8.206 1.2365 1.4345 1.2237 43775TIP3 OH287898 2.647 4.665 11.208 0.1038 0.3372 0.2930 43775TIP3 H187899 2.574 4.639 11.152 -1.0762 -1.5590 2.5465 43775TIP3 H287900 2.725 4.647 11.155 -0.8211 -3.7198 -0.0328 43776TIP3 OH287901 11.780 2.352 0.785 -0.6037 0.1710 -0.1170 43776TIP3 H187902 11.731 2.302 0.851 0.7197 0.7055 1.3270 43776TIP3 H287903 11.831 2.286 0.738 -0.9636 -0.1331 -0.0887 43777TIP3 OH287904 11.496 2.022 1.646 -0.0215 -0.3510 0.2084 43777TIP3 H187905 11.483 1.929 1.667 -0.2842 0.1777 2.7368 43777TIP3 H287906 11.417 2.048 1.599 -0.6393 -1.0620 0.8268 43778TIP3 OH287907 9.068 6.634 2.456 0.1983 0.5040 1.0473 43778TIP3 H187908 9.017 6.578 2.398 1.6457 -0.2992 0.5028 43778TIP3 H287909 9.147 6.654 2.406 0.1791 2.2064 1.6311 43779TIP3 OH287910 10.670 3.651 8.405 0.3205 -0.5986 -0.0379 43779TIP3 H187911 10.733 3.612 8.345 0.8940 -0.4362 0.4520 43779TIP3 H287912 10.587 3.609 8.383 0.4228 -0.1696 -1.2807 43780TIP3 OH287913 4.113 6.310 1.333 0.2016 0.1582 -0.1106 43780TIP3 H187914 4.096 6.277 1.422 0.7023 -0.5005 -0.2562 43780TIP3 H287915 4.183 6.374 1.344 -0.0926 0.4560 0.0399 43781TIP3 OH287916 11.007 7.551 3.827 -0.5460 0.5102 -0.2835 43781TIP3 H187917 10.921 7.582 3.855 0.5503 2.2652 1.3465 43781TIP3 H287918 10.990 7.465 3.787 -3.2674 1.6727 -1.8547 43782TIP3 OH287919 0.903 1.800 12.649 -0.5838 -0.0043 -0.2492 43782TIP3 H187920 0.867 1.736 12.711 0.1407 1.0081 1.2532 43782TIP3 H287921 0.890 1.759 12.563 -0.6524 -1.9130 0.6228 43783TIP3 OH287922 3.119 10.094 1.687 -0.0651 0.0145 -0.3724 43783TIP3 H187923 3.069 10.169 1.720 0.8872 0.1158 0.9523 43783TIP3 H287924 3.194 10.132 1.642 -0.4539 -0.1452 -1.1709 11.80654 11.80654 13.18735